From b4e9ca78fcc6203880bd238952b0aa4becf7efe1 Mon Sep 17 00:00:00 2001 From: Alena Vishina Date: Wed, 8 Oct 2025 18:16:07 +0200 Subject: [PATCH] CrNiP - 1st test for the new folder structure --- data/CrNiP/CrNiP.cif | 73 + data/CrNiP/RSPt/Jij/data | 476 ++ data/CrNiP/RSPt/Jij/green.inp-1 | 30 + data/CrNiP/RSPt/Jij/green.inp-2 | 30 + data/CrNiP/RSPt/Jij/green.inp-3 | 30 + data/CrNiP/RSPt/Jij/green.inp-4 | 30 + data/CrNiP/RSPt/Jij/green.inp-5 | 30 + data/CrNiP/RSPt/Jij/green.inp-6 | 30 + data/CrNiP/RSPt/Jij/green.inp-7 | 30 + data/CrNiP/RSPt/Jij/green.inp-8 | 30 + data/CrNiP/RSPt/Jij/green.inp-9 | 30 + data/CrNiP/RSPt/Jij/out-1 | 3151 +++++++++ data/CrNiP/RSPt/Jij/out-2 | 3151 +++++++++ data/CrNiP/RSPt/Jij/out-3 | 3151 +++++++++ data/CrNiP/RSPt/Jij/out-4 | 3145 +++++++++ data/CrNiP/RSPt/Jij/out-5 | 3145 +++++++++ data/CrNiP/RSPt/Jij/out-6 | 3145 +++++++++ data/CrNiP/RSPt/Jij/out-7 | 3165 +++++++++ data/CrNiP/RSPt/Jij/out-8 | 3165 +++++++++ data/CrNiP/RSPt/Jij/out-9 | 3153 +++++++++ data/CrNiP/RSPt/Jij/out_last | 8635 +++++++++++++++++++++++++ data/CrNiP/RSPt/common_input/atomdens | 3330 ++++++++++ data/CrNiP/RSPt/common_input/kmap | 776 +++ data/CrNiP/RSPt/common_input/spts | 8005 +++++++++++++++++++++++ data/CrNiP/RSPt/common_input/symcof | 2979 +++++++++ data/CrNiP/RSPt/common_input/symt.inp | 31 + data/CrNiP/RSPt/gs_x/data | 476 ++ data/CrNiP/RSPt/gs_x/out_MC | 30 + data/CrNiP/RSPt/gs_x/out_last | 5101 +++++++++++++++ data/CrNiP/RSPt/gs_z/data | 476 ++ data/CrNiP/RSPt/gs_z/out_MC | 30 + data/CrNiP/RSPt/gs_z/out_last | 5101 +++++++++++++++ data/CrNiP/UppASD/MC/M(T) | 14 + data/CrNiP/UppASD/MC/inpsd.dat | 60 + data/CrNiP/UppASD/MC/jfile | 2328 +++++++ data/CrNiP/UppASD/MC/momfile | 9 + data/CrNiP/UppASD/MC/output.csv | 21 + data/CrNiP/UppASD/MC/posfile | 9 + data/CrNiP/structure.cif | 73 + 39 files changed, 66674 insertions(+) create mode 100644 data/CrNiP/CrNiP.cif create mode 100644 data/CrNiP/RSPt/Jij/data create mode 100644 data/CrNiP/RSPt/Jij/green.inp-1 create mode 100644 data/CrNiP/RSPt/Jij/green.inp-2 create mode 100644 data/CrNiP/RSPt/Jij/green.inp-3 create mode 100644 data/CrNiP/RSPt/Jij/green.inp-4 create mode 100644 data/CrNiP/RSPt/Jij/green.inp-5 create mode 100644 data/CrNiP/RSPt/Jij/green.inp-6 create mode 100644 data/CrNiP/RSPt/Jij/green.inp-7 create mode 100644 data/CrNiP/RSPt/Jij/green.inp-8 create mode 100644 data/CrNiP/RSPt/Jij/green.inp-9 create mode 100644 data/CrNiP/RSPt/Jij/out-1 create mode 100644 data/CrNiP/RSPt/Jij/out-2 create mode 100644 data/CrNiP/RSPt/Jij/out-3 create mode 100644 data/CrNiP/RSPt/Jij/out-4 create mode 100644 data/CrNiP/RSPt/Jij/out-5 create mode 100644 data/CrNiP/RSPt/Jij/out-6 create mode 100644 data/CrNiP/RSPt/Jij/out-7 create mode 100644 data/CrNiP/RSPt/Jij/out-8 create mode 100644 data/CrNiP/RSPt/Jij/out-9 create mode 100644 data/CrNiP/RSPt/Jij/out_last create mode 100644 data/CrNiP/RSPt/common_input/atomdens create mode 100644 data/CrNiP/RSPt/common_input/kmap create mode 100644 data/CrNiP/RSPt/common_input/spts create mode 100644 data/CrNiP/RSPt/common_input/symcof create mode 100644 data/CrNiP/RSPt/common_input/symt.inp create mode 100644 data/CrNiP/RSPt/gs_x/data create mode 100644 data/CrNiP/RSPt/gs_x/out_MC create mode 100644 data/CrNiP/RSPt/gs_x/out_last create mode 100644 data/CrNiP/RSPt/gs_z/data create mode 100644 data/CrNiP/RSPt/gs_z/out_MC create mode 100644 data/CrNiP/RSPt/gs_z/out_last create mode 100644 data/CrNiP/UppASD/MC/M(T) create mode 100644 data/CrNiP/UppASD/MC/inpsd.dat create mode 100644 data/CrNiP/UppASD/MC/jfile create mode 100644 data/CrNiP/UppASD/MC/momfile create mode 100644 data/CrNiP/UppASD/MC/output.csv create mode 100644 data/CrNiP/UppASD/MC/posfile create mode 100644 data/CrNiP/structure.cif diff --git a/data/CrNiP/CrNiP.cif b/data/CrNiP/CrNiP.cif new file mode 100644 index 0000000..48aa11a --- /dev/null +++ b/data/CrNiP/CrNiP.cif @@ -0,0 +1,73 @@ + +#(C) 2019 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure, and the U.S. Secretary of +#Commerce on behalf of the United States. All rights reserved. +data_600596-ICSD +_database_code_ICSD 600596 +_audit_creation_date 2009-08-01 +_chemical_name_systematic 'Chromium nickel phosphide (1/1/1)' +_chemical_formula_structural 'Cr Ni P' +_chemical_formula_sum 'Cr1 Ni1 P1' +_chemical_name_structure_type ZrNiAl-Fe2P +_exptl_crystal_density_diffrn 6.8 +_publ_section_title 'Cr(W)-Ni-P ternary systems' +_publ_section_comment 'Cell and Type only determined' +loop_ +_citation_id +_citation_journal_full +_citation_year +_citation_journal_volume +_citation_page_first +_citation_page_last +_citation_journal_id_ASTM +primary 'Inorganic Materials' 1984 20 360 365 INOMAF +loop_ +_publ_author_name +'Orishchin, S.V.' +'Kuz'ma, Yu.B. (Kuzma, Yu.B.)' +_cell_length_a 5.840(4) +_cell_length_b 5.840(4) +_cell_length_c 3.514(5) +_cell_angle_alpha 90. +_cell_angle_beta 90. +_cell_angle_gamma 120. +_cell_volume 103.79 +_cell_formula_units_Z 3 +_symmetry_space_group_name_H-M 'P -6 2 m' +_symmetry_Int_Tables_number 189 +loop_ +_symmetry_equiv_pos_site_id +_symmetry_equiv_pos_as_xyz +1 '-x, -x+y, -z' +2 'x-y, -y, -z' +3 'y, x, -z' +4 '-x, -x+y, z' +5 'x-y, -y, z' +6 'y, x, z' +7 '-x+y, -x, -z' +8 '-y, x-y, -z' +9 'x, y, -z' +10 '-x+y, -x, z' +11 '-y, x-y, z' +12 'x, y, z' +loop_ +_atom_type_symbol +_atom_type_oxidation_number +Ni0+ 0 +Cr0+ 0 +P0+ 0 +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_symmetry_multiplicity +_atom_site_Wyckoff_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_B_iso_or_equiv +_atom_site_occupancy +_atom_site_attached_hydrogens +Ni1 Ni0+ 3 f 0.25 0 0 . 1. 0 +Cr1 Cr0+ 3 g 0.592 0 0.5 . 1. 0 +P1 P0+ 2 c 0.3333 0.6667 0 . 1. 0 +P2 P0+ 1 b 0 0 0.5 . 1. 0 +#End of TTdata_600596-ICSD diff --git a/data/CrNiP/RSPt/Jij/data b/data/CrNiP/RSPt/Jij/data new file mode 100644 index 0000000..f5cd147 --- /dev/null +++ b/data/CrNiP/RSPt/Jij/data @@ -0,0 +1,476 @@ + . 1 . 2 . 3 . 4 . 5 . 6 . 7 +fftffffftffffffffffftftfffffffftfffftffffffftffffffffffffffftfffffttffff + (/ 2i6, f6.0, 2i6, 2f6.0, 4l6, i6) + lmax ntype zval . icorr . pmix win wmt f-rel sp-po . + 8 9 111. 8 24 1. .050 t t f t 1 + LABEL + (f12.0) + 11.0360004 + (i6) + 0 + (/ 2f12.0, i6) + W(Ry) dE/W . + 0.0025 64. 0 + (i6) + 1 placeholder for obsolete panel index + (/ i6, 3x, 3i1, i6, 2f6.0, f12.0 /) + ntls ... nsets . . log(epst) + 3 111 2 .0 .0 -38. + T^2 ... ? ... sc t^2 = a/S^2 + b + (f12.0, f5.0, i1, i3, 3i2, l3, f6.0, i3, 6f12.0) + -0.2 .01 0 0 0 1 f .0 0 .0 + -1.1 .01 0 0 0 1 f .0 0 .0 + -2.0 .01 0 0 0 1 f .0 0 .0 + (3f6.0) + .0 1. 1. + (/ (3f18.0)) + R transpose + .866025403784439 -.500000000000000 .000000000000000 + .000000000000010 1.00000000000000 .000000000000001 + .000000000000000 .000000000000000 .601712328767123 + (/ 3i6, 4x, 2i1, 2i6) + ft1 ft2 ft3 .. diag . + 50 50 30 00 2 0 + (/ 3f18.0, 5x, a1 // f18.0, i24, f18.0) + axis coord + .000000000000000 .000000000000000 .000000000000000 l + field(Ry/bohr) field modulation star spin mix ratio + .000 1 .10 + (// 2i8) + TYPE 1: species: 28up + natom nharm (L= 0 1 2 3 4 5 6 7 8) + 1 81 (n= 1 4 9 16 25 36 49 64 81) + (/ (24i3)) + density exponents + 1 + 1 + 1 + 1 + basis exponents + 5 4 3 2 1 0 0 0 0 + (/ (3f18.0, 5x, a1)) + tau1 tau2 tau3 c + .250000000000000 .000000000000000 .000000000000000 l + (/ i6, 2f12.0, 5x, a1 /) + n S dx coord + 543 .788390470 0.025 v + 543 2.08809001 0.025 a + (/f6.0, i6, f12.0, 2f6.0, 2x, 2i1, f2.0, 11x, a1//(2i6, f12.0, i12)) + Z nc Sinf/S . Sws/S .... ScoFlag + 28. 7 1. 1. 1. 10.0 p + n k occ flag + 1 -1 2. 0 + 2 -1 2. 0 + 2 1 2. 0 + 2 -2 4. 0 + 3 -1 .0 0 + 3 1 .0 0 + 3 -2 .0 0 + 12 Bases + 0 1 1 + 0 1 2 + 0 1 3 + 1 1 1 + 1 1 2 + 1 1 3 + 2 1 1 + 2 1 2 + 0 2 1 + 0 2 2 + 1 2 1 + 1 2 2 + 4 4 3 4 5 6 7 8 9 + 20 21 -1 0 0 0 0 0 0 + 4 4 3 4 5 6 7 8 9 + 20 21 -1 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + -1 -1 0 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + -1 -1 0 0 0 0 0 0 0 + (// 2i8) + TYPE 2: species: 28up + natom nharm (L= 0 1 2 3 4 5 6 7 8) + 1 81 (n= 1 4 9 16 25 36 49 64 81) + (/ (24i3)) + density exponents + 1 + 1 + 1 + 1 + basis exponents + 5 4 3 2 1 0 0 0 0 + (/ (3f18.0, 5x, a1)) + tau1 tau2 tau3 c + -.249999999999900 -.249999999999999 .000000000000000 l + (/ i6, 2f12.0, 5x, a1 /) + n S dx coord + 543 .788390470 0.025 v + 543 2.08809001 0.025 a + (/f6.0, i6, f12.0, 2f6.0, 2x, 2i1, f2.0, 11x, a1//(2i6, f12.0, i12)) + Z nc Sinf/S . Sws/S .... ScoFlag + 28. 7 1. 1. 1. 10.0 p + n k occ flag + 1 -1 2. 0 + 2 -1 2. 0 + 2 1 2. 0 + 2 -2 4. 0 + 3 -1 .0 0 + 3 1 .0 0 + 3 -2 .0 0 + 12 Bases + 0 1 1 + 0 1 2 + 0 1 3 + 1 1 1 + 1 1 2 + 1 1 3 + 2 1 1 + 2 1 2 + 0 2 1 + 0 2 2 + 1 2 1 + 1 2 2 + 4 4 3 4 5 6 7 8 9 + 20 21 -1 0 0 0 0 0 0 + 4 4 3 4 5 6 7 8 9 + 20 21 -1 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + -1 -1 0 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + -1 -1 0 0 0 0 0 0 0 + (// 2i8) + TYPE 3: species: 28up + natom nharm (L= 0 1 2 3 4 5 6 7 8) + 1 81 (n= 1 4 9 16 25 36 49 64 81) + (/ (24i3)) + density exponents + 1 + 1 + 1 + 1 + basis exponents + 5 4 3 2 1 0 0 0 0 + (/ (3f18.0, 5x, a1)) + tau1 tau2 tau3 c + .000000000000000 .250000000000000 .000000000000000 l + (/ i6, 2f12.0, 5x, a1 /) + n S dx coord + 543 .788390470 0.025 v + 543 2.08809001 0.025 a + (/f6.0, i6, f12.0, 2f6.0, 2x, 2i1, f2.0, 11x, a1//(2i6, f12.0, i12)) + Z nc Sinf/S . Sws/S .... ScoFlag + 28. 7 1. 1. 1. 10.0 p + n k occ flag + 1 -1 2. 0 + 2 -1 2. 0 + 2 1 2. 0 + 2 -2 4. 0 + 3 -1 .0 0 + 3 1 .0 0 + 3 -2 .0 0 + 12 Bases + 0 1 1 + 0 1 2 + 0 1 3 + 1 1 1 + 1 1 2 + 1 1 3 + 2 1 1 + 2 1 2 + 0 2 1 + 0 2 2 + 1 2 1 + 1 2 2 + 4 4 3 4 5 6 7 8 9 + 20 21 -1 0 0 0 0 0 0 + 4 4 3 4 5 6 7 8 9 + 20 21 -1 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + -1 -1 0 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + -1 -1 0 0 0 0 0 0 0 + (// 2i8) + TYPE 4: species: 24up + natom nharm (L= 0 1 2 3 4 5 6 7 8) + 1 81 (n= 1 4 9 16 25 36 49 64 81) + (/ (24i3)) + density exponents + 1 + 1 + 1 + 1 + basis exponents + 5 4 3 2 1 0 0 0 0 + (/ (3f18.0, 5x, a1)) + tau1 tau2 tau3 c + -.408000000000000 .000000000000000 .500000000000000 l + (/ i6, 2f12.0, 5x, a1 /) + n S dx coord + 535 .771350087 0.025 v + 535 2.04295773 0.025 a + (/f6.0, i6, f12.0, 2f6.0, 2x, 2i1, f2.0, 11x, a1//(2i6, f12.0, i12)) + Z nc Sinf/S . Sws/S .... ScoFlag + 24. 7 1. 1. 1. 10.0 p + n k occ flag + 1 -1 2. 0 + 2 -1 2. 0 + 2 1 2. 0 + 2 -2 4. 0 + 3 -1 .0 0 + 3 1 .0 0 + 3 -2 .0 0 + 12 Bases + 0 1 1 + 0 1 2 + 0 1 3 + 1 1 1 + 1 1 2 + 1 1 3 + 2 1 1 + 2 1 2 + 0 2 1 + 0 2 2 + 1 2 1 + 1 2 2 + 4 4 3 4 5 6 7 8 9 + 20 21 -1 0 0 0 0 0 0 + 4 4 3 4 5 6 7 8 9 + 20 21 -1 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + -1 -1 0 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + -1 -1 0 0 0 0 0 0 0 + (// 2i8) + TYPE 5: species: 24up + natom nharm (L= 0 1 2 3 4 5 6 7 8) + 1 81 (n= 1 4 9 16 25 36 49 64 81) + (/ (24i3)) + density exponents + 1 + 1 + 1 + 1 + basis exponents + 5 4 3 2 1 0 0 0 0 + (/ (3f18.0, 5x, a1)) + tau1 tau2 tau3 c + .408000000000010 .408000000000000 .500000000000000 l + (/ i6, 2f12.0, 5x, a1 /) + n S dx coord + 535 .771350087 0.025 v + 535 2.04295773 0.025 a + (/f6.0, i6, f12.0, 2f6.0, 2x, 2i1, f2.0, 11x, a1//(2i6, f12.0, i12)) + Z nc Sinf/S . Sws/S .... ScoFlag + 24. 7 1. 1. 1. 10.0 p + n k occ flag + 1 -1 2. 0 + 2 -1 2. 0 + 2 1 2. 0 + 2 -2 4. 0 + 3 -1 .0 0 + 3 1 .0 0 + 3 -2 .0 0 + 12 Bases + 0 1 1 + 0 1 2 + 0 1 3 + 1 1 1 + 1 1 2 + 1 1 3 + 2 1 1 + 2 1 2 + 0 2 1 + 0 2 2 + 1 2 1 + 1 2 2 + 4 4 3 4 5 6 7 8 9 + 20 21 -1 0 0 0 0 0 0 + 4 4 3 4 5 6 7 8 9 + 20 21 -1 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + -1 -1 0 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + -1 -1 0 0 0 0 0 0 0 + (// 2i8) + TYPE 6: species: 24up + natom nharm (L= 0 1 2 3 4 5 6 7 8) + 1 81 (n= 1 4 9 16 25 36 49 64 81) + (/ (24i3)) + density exponents + 1 + 1 + 1 + 1 + basis exponents + 5 4 3 2 1 0 0 0 0 + (/ (3f18.0, 5x, a1)) + tau1 tau2 tau3 c + .000000000000000 -.408000000000000 .500000000000000 l + (/ i6, 2f12.0, 5x, a1 /) + n S dx coord + 535 .771350087 0.025 v + 535 2.04295773 0.025 a + (/f6.0, i6, f12.0, 2f6.0, 2x, 2i1, f2.0, 11x, a1//(2i6, f12.0, i12)) + Z nc Sinf/S . Sws/S .... ScoFlag + 24. 7 1. 1. 1. 10.0 p + n k occ flag + 1 -1 2. 0 + 2 -1 2. 0 + 2 1 2. 0 + 2 -2 4. 0 + 3 -1 .0 0 + 3 1 .0 0 + 3 -2 .0 0 + 12 Bases + 0 1 1 + 0 1 2 + 0 1 3 + 1 1 1 + 1 1 2 + 1 1 3 + 2 1 1 + 2 1 2 + 0 2 1 + 0 2 2 + 1 2 1 + 1 2 2 + 4 4 3 4 5 6 7 8 9 + 20 21 -1 0 0 0 0 0 0 + 4 4 3 4 5 6 7 8 9 + 20 21 -1 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + -1 -1 0 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + -1 -1 0 0 0 0 0 0 0 + (// 2i8) + TYPE 7: species: 15a + natom nharm (L= 0 1 2 3 4 5 6 7 8) + 1 81 (n= 1 4 9 16 25 36 49 64 81) + (/ (24i3)) + density exponents + 1 + 1 + 1 + 1 + basis exponents + 5 4 3 2 1 0 0 0 0 + (/ (3f18.0, 5x, a1)) + tau1 tau2 tau3 c + .333333333333333 -.333333333333333 .000000000000000 l + (/ i6, 2f12.0, 5x, a1 /) + n S dx coord + 517 .724484548 0.025 v + 517 1.91883210 0.025 a + (/f6.0, i6, f12.0, 2f6.0, 2x, 2i1, f2.0, 11x, a1//(2i6, f12.0, i12)) + Z nc Sinf/S . Sws/S .... ScoFlag + 15. 4 1. 1. 1. 10.0 p + n k occ flag + 1 -1 2. 0 + 2 -1 2. 0 + 2 1 2. 0 + 2 -2 4. 0 + 8 Bases + 0 1 1 + 0 1 2 + 0 1 3 + 1 1 1 + 1 1 2 + 1 1 3 + 2 1 1 + 2 1 2 + 3 3 3 4 5 6 7 8 9 + 0 0 0 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + 0 0 0 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + 0 0 0 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + 0 0 0 0 0 0 0 0 0 + (// 2i8) + TYPE 8: species: 15a + natom nharm (L= 0 1 2 3 4 5 6 7 8) + 1 81 (n= 1 4 9 16 25 36 49 64 81) + (/ (24i3)) + density exponents + 1 + 1 + 1 + 1 + basis exponents + 5 4 3 2 1 0 0 0 0 + (/ (3f18.0, 5x, a1)) + tau1 tau2 tau3 c + -.333333333333333 .333333333333333 .000000000000000 l + (/ i6, 2f12.0, 5x, a1 /) + n S dx coord + 517 .724484548 0.025 v + 517 1.91883210 0.025 a + (/f6.0, i6, f12.0, 2f6.0, 2x, 2i1, f2.0, 11x, a1//(2i6, f12.0, i12)) + Z nc Sinf/S . Sws/S .... ScoFlag + 15. 4 1. 1. 1. 10.0 p + n k occ flag + 1 -1 2. 0 + 2 -1 2. 0 + 2 1 2. 0 + 2 -2 4. 0 + 8 Bases + 0 1 1 + 0 1 2 + 0 1 3 + 1 1 1 + 1 1 2 + 1 1 3 + 2 1 1 + 2 1 2 + 3 3 3 4 5 6 7 8 9 + 0 0 0 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + 0 0 0 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + 0 0 0 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + 0 0 0 0 0 0 0 0 0 + (// 2i8) + TYPE 9: species: 15a + natom nharm (L= 0 1 2 3 4 5 6 7 8) + 1 81 (n= 1 4 9 16 25 36 49 64 81) + (/ (24i3)) + density exponents + 1 + 1 + 1 + 1 + basis exponents + 5 4 3 2 1 0 0 0 0 + (/ (3f18.0, 5x, a1)) + tau1 tau2 tau3 c + .000000000000000 .000000000000000 -.499999999999990 l + (/ i6, 2f12.0, 5x, a1 /) + n S dx coord + 517 .724484548 0.025 v + 517 1.91883210 0.025 a + (/f6.0, i6, f12.0, 2f6.0, 2x, 2i1, f2.0, 11x, a1//(2i6, f12.0, i12)) + Z nc Sinf/S . Sws/S .... ScoFlag + 15. 4 1. 1. 1. 10.0 p + n k occ flag + 1 -1 2. 0 + 2 -1 2. 0 + 2 1 2. 0 + 2 -2 4. 0 + 8 Bases + 0 1 1 + 0 1 2 + 0 1 3 + 1 1 1 + 1 1 2 + 1 1 3 + 2 1 1 + 2 1 2 + 3 3 3 4 5 6 7 8 9 + 0 0 0 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + 0 0 0 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + 0 0 0 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + 0 0 0 0 0 0 0 0 0 diff --git a/data/CrNiP/RSPt/Jij/green.inp-1 b/data/CrNiP/RSPt/Jij/green.inp-1 new file mode 100644 index 0000000..e60dd68 --- /dev/null +++ b/data/CrNiP/RSPt/Jij/green.inp-1 @@ -0,0 +1,30 @@ +matsubara +1200 60 60 0 + +inputoutput +.false. .false. .false. + +projection +1 + +verbose +UppASD + +isoexch +1 +1 +-9.0 +9 +1 2 3 4 5 6 7 8 9 + +cluster +9 0 ! ntot udef [nsites] +1 2 1 1 0 +2 2 1 1 0 +3 2 1 1 0 +4 2 1 1 0 +5 2 1 1 0 +6 2 1 1 0 +7 2 1 1 0 +8 2 1 1 0 +9 2 1 1 0 diff --git a/data/CrNiP/RSPt/Jij/green.inp-2 b/data/CrNiP/RSPt/Jij/green.inp-2 new file mode 100644 index 0000000..6b91517 --- /dev/null +++ b/data/CrNiP/RSPt/Jij/green.inp-2 @@ -0,0 +1,30 @@ +matsubara +1200 60 60 0 + +inputoutput +.false. .false. .false. + +projection +1 + +verbose +UppASD + +isoexch +1 +2 +-9.0 +9 +1 2 3 4 5 6 7 8 9 + +cluster +9 0 ! ntot udef [nsites] +1 2 1 1 0 +2 2 1 1 0 +3 2 1 1 0 +4 2 1 1 0 +5 2 1 1 0 +6 2 1 1 0 +7 2 1 1 0 +8 2 1 1 0 +9 2 1 1 0 diff --git a/data/CrNiP/RSPt/Jij/green.inp-3 b/data/CrNiP/RSPt/Jij/green.inp-3 new file mode 100644 index 0000000..cff46f1 --- /dev/null +++ b/data/CrNiP/RSPt/Jij/green.inp-3 @@ -0,0 +1,30 @@ +matsubara +1200 60 60 0 + +inputoutput +.false. .false. .false. + +projection +1 + +verbose +UppASD + +isoexch +1 +3 +-9.0 +9 +1 2 3 4 5 6 7 8 9 + +cluster +9 0 ! ntot udef [nsites] +1 2 1 1 0 +2 2 1 1 0 +3 2 1 1 0 +4 2 1 1 0 +5 2 1 1 0 +6 2 1 1 0 +7 2 1 1 0 +8 2 1 1 0 +9 2 1 1 0 diff --git a/data/CrNiP/RSPt/Jij/green.inp-4 b/data/CrNiP/RSPt/Jij/green.inp-4 new file mode 100644 index 0000000..1451ee2 --- /dev/null +++ b/data/CrNiP/RSPt/Jij/green.inp-4 @@ -0,0 +1,30 @@ +matsubara +1200 60 60 0 + +inputoutput +.false. .false. .false. + +projection +1 + +verbose +UppASD + +isoexch +1 +4 +-9.0 +9 +1 2 3 4 5 6 7 8 9 + +cluster +9 0 ! ntot udef [nsites] +1 2 1 1 0 +2 2 1 1 0 +3 2 1 1 0 +4 2 1 1 0 +5 2 1 1 0 +6 2 1 1 0 +7 2 1 1 0 +8 2 1 1 0 +9 2 1 1 0 diff --git a/data/CrNiP/RSPt/Jij/green.inp-5 b/data/CrNiP/RSPt/Jij/green.inp-5 new file mode 100644 index 0000000..e2ec7ee --- /dev/null +++ b/data/CrNiP/RSPt/Jij/green.inp-5 @@ -0,0 +1,30 @@ +matsubara +1200 60 60 0 + +inputoutput +.false. .false. .false. + +projection +1 + +verbose +UppASD + +isoexch +1 +5 +-9.0 +9 +1 2 3 4 5 6 7 8 9 + +cluster +9 0 ! ntot udef [nsites] +1 2 1 1 0 +2 2 1 1 0 +3 2 1 1 0 +4 2 1 1 0 +5 2 1 1 0 +6 2 1 1 0 +7 2 1 1 0 +8 2 1 1 0 +9 2 1 1 0 diff --git a/data/CrNiP/RSPt/Jij/green.inp-6 b/data/CrNiP/RSPt/Jij/green.inp-6 new file mode 100644 index 0000000..9303e08 --- /dev/null +++ b/data/CrNiP/RSPt/Jij/green.inp-6 @@ -0,0 +1,30 @@ +matsubara +1200 60 60 0 + +inputoutput +.false. .false. .false. + +projection +1 + +verbose +UppASD + +isoexch +1 +6 +-9.0 +9 +1 2 3 4 5 6 7 8 9 + +cluster +9 0 ! ntot udef [nsites] +1 2 1 1 0 +2 2 1 1 0 +3 2 1 1 0 +4 2 1 1 0 +5 2 1 1 0 +6 2 1 1 0 +7 2 1 1 0 +8 2 1 1 0 +9 2 1 1 0 diff --git a/data/CrNiP/RSPt/Jij/green.inp-7 b/data/CrNiP/RSPt/Jij/green.inp-7 new file mode 100644 index 0000000..e6fc228 --- /dev/null +++ b/data/CrNiP/RSPt/Jij/green.inp-7 @@ -0,0 +1,30 @@ +matsubara +1200 60 60 0 + +inputoutput +.false. .false. .false. + +projection +1 + +verbose +UppASD + +isoexch +1 +7 +-9.0 +9 +1 2 3 4 5 6 7 8 9 + +cluster +9 0 ! ntot udef [nsites] +1 2 1 1 0 +2 2 1 1 0 +3 2 1 1 0 +4 2 1 1 0 +5 2 1 1 0 +6 2 1 1 0 +7 2 1 1 0 +8 2 1 1 0 +9 2 1 1 0 diff --git a/data/CrNiP/RSPt/Jij/green.inp-8 b/data/CrNiP/RSPt/Jij/green.inp-8 new file mode 100644 index 0000000..1a59a88 --- /dev/null +++ b/data/CrNiP/RSPt/Jij/green.inp-8 @@ -0,0 +1,30 @@ +matsubara +1200 60 60 0 + +inputoutput +.false. .false. .false. + +projection +1 + +verbose +UppASD + +isoexch +1 +8 +-9.0 +9 +1 2 3 4 5 6 7 8 9 + +cluster +9 0 ! ntot udef [nsites] +1 2 1 1 0 +2 2 1 1 0 +3 2 1 1 0 +4 2 1 1 0 +5 2 1 1 0 +6 2 1 1 0 +7 2 1 1 0 +8 2 1 1 0 +9 2 1 1 0 diff --git a/data/CrNiP/RSPt/Jij/green.inp-9 b/data/CrNiP/RSPt/Jij/green.inp-9 new file mode 100644 index 0000000..d34385d --- /dev/null +++ b/data/CrNiP/RSPt/Jij/green.inp-9 @@ -0,0 +1,30 @@ +matsubara +1200 60 60 0 + +inputoutput +.false. .false. .false. + +projection +1 + +verbose +UppASD + +isoexch +1 +9 +-9.0 +9 +1 2 3 4 5 6 7 8 9 + +cluster +9 0 ! ntot udef [nsites] +1 2 1 1 0 +2 2 1 1 0 +3 2 1 1 0 +4 2 1 1 0 +5 2 1 1 0 +6 2 1 1 0 +7 2 1 1 0 +8 2 1 1 0 +9 2 1 1 0 diff --git a/data/CrNiP/RSPt/Jij/out-1 b/data/CrNiP/RSPt/Jij/out-1 new file mode 100644 index 0000000..199d7a0 --- /dev/null +++ b/data/CrNiP/RSPt/Jij/out-1 @@ -0,0 +1,3151 @@ + MPI RSPT + RSPt version number: rspt.6.0102221136 + Git hash of master, current: exported + compiler flags : -O2 -ftz -xHost -Nverbose -Nmkl -Nmpi -mkl=sequential + + MPI Task Configuration + Tasks in k-point parallelization: 100 + Tasks in intra-k-point parallelization: 1 + Total MPI tasks: 100 + FFT Configuration + single-threaded FFTW3 + + + + + RSPT + OUTPUT for : + LABEL + time date host + 18.22 25 Feb 2022 n383 + +c Parameters (para.glo): + integer ncqpar, ntppar, nclpar, nlmpar, nsdpar, nthpar + > , nchpar, norpar, nrppar, nktpar, nttpar, nespar + > , ntlpar, nylpar, optpar, nptpar, ntepar + parameter ( + > ncqpar= N/A + > , ntppar= 9, nclpar= 9 + > , nlmpar= 8, nsdpar= 2 + > , nthpar= 729, nchpar= 153 + > , norpar= 96, nrppar= 543 + > , nktpar= 8000, nttpar= 0 + > , nespar= 2, ntlpar= 3 + > , nylpar= 48, optpar= 5000 + > ) + parameter (nptpar = nrppar + 100, ntepar = ntlpar * nespar) +c fix these + integer nftpar, nprpar, nkwpar, newpar, nutpar + parameter (nftpar=512, nprpar=9, nkwpar=1, newpar=1, nutpar=1) + +readin: DMFT requires that prnt(7) and prnt(8) are set to T + + ntype lm lmwp valence + 9 8 8 111.0 + warpin warpmt pmix + T T 0.050 + fulrel spipol iterations + F T 1 + control variables : + + 1 + 2 + 3 + 4 + 5 + 6 + 7 + FFTFFFTTTFFFFFFFFFFFTFTFFFFFFFFTFFFFTFFFFFFFTFFFFFFFFFFFFFFFTFFFFFTTFFFF + + Exchange-Correlation function ... + Perdew and Wang 1992 + with PBE 96 gradient corrections + + ntl . nes . . . . log(epst) + 3 1 2 1 1 0.0 0.0 -38.000 + tail ( t )**2 ( tR )**2 . ? . . . + 1 -0.2000000 -0.7142129 0.000 0 0 0 1 + 2 -1.1000000 -3.9281707 0.000 0 0 0 1 + 3 -2.0000000 -7.1421286 0.000 0 0 0 1 + + Bravais lattice basis / 1.88972598 ... R(i,j) = R_i(j) + 5.05758865624770 .000000000000010 .000000000000000 + -2.92000017213500 5.84000034427000 .000000000000000 + .000000000000000 .000000000000001 3.51400020715151 + + Reciprocal lattice basis * 1.88972598 / twopi ... G(i,j) = G_i(j) + .197722683272133 .098861341636066 -.000000000000000 + -.000000000000000 .171232866618092 -.000000000000000 + .000000000000000 .000000000000000 .284575965011286 + + unit cell volume: + 103.790632819223 * 1.88972598**3 + 24.7781883897230 * 1.88972598**3 * 4pi/3 + + Procedures: + Diagonalization ... 2 + + Brillouin zone integration ... + + Brillouin zone vectors : 1 point sets + set nkbz iwsum + 1 8000 8000 + + Integration method: + Special points with Fermi smearing ... + kT(mRy) Ecut/kT + 2.000 564.000 + Spin axis ... + x y z + 0.00000000000000 0.00000000000000 0.00000000000000 + alpha beta gamma + 0.00000000000000 0.00000000000000 0.00000000000000 + Field strength Field star Mix Ratio + 0.0000 1 0.100000 + Type Z e Sites Harmonics + 1 28.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0880900 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 2.723071117E-06 543 + G*t/2pi: 1 2 3 + 2.5000000000000E-01 0.0000000000000E+00 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 2 28.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0880900 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 2.723071117E-06 543 + G*t/2pi: 1 2 3 + -2.4999999999990E-01-2.5000000000000E-01 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 3 28.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0880900 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 2.723071117E-06 543 + G*t/2pi: 1 2 3 + 0.0000000000000E+00 2.5000000000000E-01 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 4 24.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0429577 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 3.254078661E-06 535 + G*t/2pi: 1 2 3 + -4.0800000000000E-01 0.0000000000000E+00 5.0000000000000E-01 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 5 24.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0429577 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 3.254078661E-06 535 + G*t/2pi: 1 2 3 + 4.0800000000001E-01 4.0800000000000E-01 5.0000000000000E-01 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 6 24.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0429577 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 3.254078661E-06 535 + G*t/2pi: 1 2 3 + 0.0000000000000E+00-4.0800000000000E-01 5.0000000000000E-01 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 7 15.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 1.9188321 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 4.793339148E-06 517 + G*t/2pi: 1 2 3 + 3.3333333333333E-01-3.3333333333333E-01 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + Valence levels: + e l spin n i + 1 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 8 15.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 1.9188321 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 4.793339148E-06 517 + G*t/2pi: 1 2 3 + -3.3333333333333E-01 3.3333333333333E-01 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + Valence levels: + e l spin n i + 1 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 9 15.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 1.9188321 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 4.793339148E-06 517 + G*t/2pi: 1 2 3 + 0.0000000000000E+00 0.0000000000000E+00-4.9999999999999E-01 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + Valence levels: + e l spin n i + 1 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + + Valence Basis Functions. + Bases MD EV + 96 492 278 + t a l e tail + 1 1 0 1 1 + 1 1 0 1 2 + 1 1 0 1 3 + 1 1 1 1 1 + 1 1 1 1 2 + 1 1 1 1 3 + 1 1 2 1 1 + 1 1 2 1 2 + 1 1 0 2 1 + 1 1 0 2 2 + 1 1 1 2 1 + 1 1 1 2 2 + 2 1 0 1 1 + 2 1 0 1 2 + 2 1 0 1 3 + 2 1 1 1 1 + 2 1 1 1 2 + 2 1 1 1 3 + 2 1 2 1 1 + 2 1 2 1 2 + 2 1 0 2 1 + 2 1 0 2 2 + 2 1 1 2 1 + 2 1 1 2 2 + 3 1 0 1 1 + 3 1 0 1 2 + 3 1 0 1 3 + 3 1 1 1 1 + 3 1 1 1 2 + 3 1 1 1 3 + 3 1 2 1 1 + 3 1 2 1 2 + 3 1 0 2 1 + 3 1 0 2 2 + 3 1 1 2 1 + 3 1 1 2 2 + 4 1 0 1 1 + 4 1 0 1 2 + 4 1 0 1 3 + 4 1 1 1 1 + 4 1 1 1 2 + 4 1 1 1 3 + 4 1 2 1 1 + 4 1 2 1 2 + 4 1 0 2 1 + 4 1 0 2 2 + 4 1 1 2 1 + 4 1 1 2 2 + 5 1 0 1 1 + 5 1 0 1 2 + 5 1 0 1 3 + 5 1 1 1 1 + 5 1 1 1 2 + 5 1 1 1 3 + 5 1 2 1 1 + 5 1 2 1 2 + 5 1 0 2 1 + 5 1 0 2 2 + 5 1 1 2 1 + 5 1 1 2 2 + 6 1 0 1 1 + 6 1 0 1 2 + 6 1 0 1 3 + 6 1 1 1 1 + 6 1 1 1 2 + 6 1 1 1 3 + 6 1 2 1 1 + 6 1 2 1 2 + 6 1 0 2 1 + 6 1 0 2 2 + 6 1 1 2 1 + 6 1 1 2 2 + 7 1 0 1 1 + 7 1 0 1 2 + 7 1 0 1 3 + 7 1 1 1 1 + 7 1 1 1 2 + 7 1 1 1 3 + 7 1 2 1 1 + 7 1 2 1 2 + 8 1 0 1 1 + 8 1 0 1 2 + 8 1 0 1 3 + 8 1 1 1 1 + 8 1 1 1 2 + 8 1 1 1 3 + 8 1 2 1 1 + 8 1 2 1 2 + 9 1 0 1 1 + 9 1 0 1 2 + 9 1 0 1 3 + 9 1 1 1 1 + 9 1 1 1 2 + 9 1 1 1 3 + 9 1 2 1 1 + 9 1 2 1 2 + + unit cell volume: 700.413746856760 + radius of V/N: 2.64854799 + muffin tins interstitial v(I)/vcell + 310.338418161761 390.075328694998 .556921291801504 + FT initialization done + + Shift unit cell vectors. In Wyckof coordinates, : + a dx dy dz + 1 .000000000000000 .000000000000000 .000000000000000 + 2 .000000000000000 .000000000000000 .000000000000000 + 3 .000000000000000 .000000000000000 .000000000000000 + 4 .000000000000000 .000000000000000 .000000000000000 + 5 .000000000000000 .000000000000000 .000000000000000 + 6 .000000000000000 .000000000000000 .000000000000000 + 7 .000000000000000 .000000000000000 .000000000000000 + 8 .000000000000000 .000000000000000 .000000000000000 + 9 .000000000000000 .000000000000000 .000000000000000 + + New unit cell vectors in Wyckoff coordinates: + a x y z + 1 .250000000000000 -.000000000000000 .000000000000000 + 2 -.249999999999900 -.249999999999999 -.000000000000000 + 3 -.000000000000000 .250000000000000 .000000000000000 + 4 -.408000000000000 .000000000000000 .500000000000000 + 5 .408000000000010 .408000000000000 -.500000000000000 + 6 .000000000000000 -.408000000000000 .500000000000000 + 7 .333333333333333 -.333333333333333 .000000000000000 + 8 -.333333333333333 .333333333333333 -.000000000000000 + 9 .000000000000000 .000000000000000 -.499999999999990 + Reciprocal lattice read from gvector + + Reciprocal lattice: + Group: 1 Grid(-Mi:Mi): M = ( 24, 24, 14) + stars vectors max * S_a + 69629 69629 80.434778023968 + TIME: RLGEN: 0.009m in, 0.001m added, 0.010m total + + setchi: this lattice lacks inversion symmetry + cut on interstitial potential: 0.1110223024625E-15 + TIME: SETCHI: 0.010m in, 0.000m added, 0.010m total + + Bravais lattice: + Group: 1 Grid(-Mi:Mi): M = ( 24, 24, 14) + stars vectors max / S_a + 69629 69629 176.73192687591 + TIME: BLGEN: 0.010m in, 0.000m added, 0.010m total + + Nearest neighbors: min_{b+R} |b+R-a|, |b+R-a| < 1.1 (min|R|= 6.6404975) + ta tb d/L 2S/d d(au) d(A) a b + 1 7 2.230186969 .9507597573 4.21444 2.23018 1 7 + 8 2.230186969 .9507597573 4.21444 2.23018 1 8 + 9 2.284436388 .9281816873 4.31695 2.28443 1 9 + 2 2.528794328 .8739103171 4.77872 2.52879 1 2 + 3 2.528794328 .8739103171 4.77872 2.52879 1 3 + 4 2.660108500 .8217922244 5.02687 2.66010 1 4 + 5 2.723459798 .8026762440 5.14659 2.72345 1 5 + 6 2.723459798 .8026762440 5.14659 2.72345 1 6 + 1 3.514000207 .6288956525 6.64049 3.51400 1 1 + 2 8 2.230186969 .9507597573 4.21444 2.23018 2 8 + 7 2.230186969 .9507597573 4.21444 2.23018 2 7 + 9 2.284436388 .9281816873 4.31695 2.28443 2 9 + 1 2.528794328 .8739103171 4.77872 2.52879 2 1 + 3 2.528794328 .8739103171 4.77872 2.52879 2 3 + 5 2.660108500 .8217922244 5.02687 2.66010 2 5 + 6 2.723459798 .8026762440 5.14659 2.72345 2 6 + 4 2.723459798 .8026762440 5.14659 2.72345 2 4 + 2 3.514000207 .6288956525 6.64049 3.51400 2 2 + 3 8 2.230186969 .9507597573 4.21444 2.23018 3 8 + 7 2.230186969 .9507597573 4.21444 2.23018 3 7 + 9 2.284436388 .9281816873 4.31695 2.28443 3 9 + 1 2.528794328 .8739103171 4.77872 2.52879 3 1 + 2 2.528794328 .8739103171 4.77872 2.52879 3 2 + 6 2.660108500 .8217922244 5.02687 2.66010 3 6 + 4 2.723459798 .8026762440 5.14659 2.72345 3 4 + 5 2.723459798 .8026762440 5.14659 2.72345 3 5 + 3 3.514000207 .6288956525 6.64049 3.51400 3 3 + 4 9 2.382720140 .8798721321 4.50268 2.38272 4 9 + 8 2.493562284 .8407606514 4.71214 2.49356 4 8 + 7 2.493562284 .8407606514 4.71214 2.49356 4 7 + 1 2.660108500 .8217922244 5.02687 2.66010 4 1 + 3 2.723459798 .8026762440 5.14659 2.72345 4 3 + 2 2.723459798 .8026762440 5.14659 2.72345 4 2 + 5 3.064703982 .7055081084 5.79145 3.06470 4 5 + 6 3.064703982 .7055081084 5.79145 3.06470 4 6 + 4 3.514000207 .6153026130 6.64049 3.51400 4 4 + 5 9 2.382720140 .8798721321 4.50268 2.38272 5 9 + 8 2.493562284 .8407606514 4.71214 2.49356 5 8 + 7 2.493562284 .8407606514 4.71214 2.49356 5 7 + 2 2.660108500 .8217922244 5.02687 2.66010 5 2 + 1 2.723459798 .8026762440 5.14659 2.72345 5 1 + 3 2.723459798 .8026762440 5.14659 2.72345 5 3 + 6 3.064703982 .7055081084 5.79145 3.06470 5 6 + 4 3.064703982 .7055081084 5.79145 3.06470 5 4 + 5 3.514000207 .6153026130 6.64049 3.51400 5 5 + 6 9 2.382720140 .8798721321 4.50268 2.38272 6 9 + 7 2.493562284 .8407606514 4.71214 2.49356 6 7 + 8 2.493562284 .8407606514 4.71214 2.49356 6 8 + 3 2.660108500 .8217922244 5.02687 2.66010 6 3 + 2 2.723459798 .8026762440 5.14659 2.72345 6 2 + 1 2.723459798 .8026762440 5.14659 2.72345 6 1 + 5 3.064703982 .7055081084 5.79145 3.06470 6 5 + 4 3.064703982 .7055081084 5.79145 3.06470 6 4 + 6 3.514000207 .6153026130 6.64049 3.51400 6 6 + 7 1 2.230186969 .9507597573 4.21444 2.23018 7 1 + 3 2.230186969 .9507597573 4.21444 2.23018 7 3 + 2 2.230186969 .9507597573 4.21444 2.23018 7 2 + 6 2.493562284 .8407606514 4.71214 2.49356 7 6 + 4 2.493562284 .8407606514 4.71214 2.49356 7 4 + 5 2.493562284 .8407606514 4.71214 2.49356 7 5 + 8 3.371725770 .6023041994 6.37163 3.37172 7 8 + 7 3.514000207 .5779181762 6.64049 3.51400 7 7 + 9 3.802049978 .5341341125 7.18483 3.80204 7 9 + 8 2 2.230186969 .9507597573 4.21444 2.23018 8 2 + 3 2.230186969 .9507597573 4.21444 2.23018 8 3 + 1 2.230186969 .9507597573 4.21444 2.23018 8 1 + 5 2.493562284 .8407606514 4.71214 2.49356 8 5 + 4 2.493562284 .8407606514 4.71214 2.49356 8 4 + 6 2.493562284 .8407606514 4.71214 2.49356 8 6 + 7 3.371725770 .6023041994 6.37163 3.37172 8 7 + 8 3.514000207 .5779181762 6.64049 3.51400 8 8 + 9 3.802049978 .5341341125 7.18483 3.80204 8 9 + 9 2 2.284436388 .9281816873 4.31695 2.28443 9 2 + 1 2.284436388 .9281816873 4.31695 2.28443 9 1 + 3 2.284436388 .9281816873 4.31695 2.28443 9 3 + 4 2.382720140 .8798721321 4.50268 2.38272 9 4 + 6 2.382720140 .8798721321 4.50268 2.38272 9 6 + 5 2.382720140 .8798721321 4.50268 2.38272 9 5 + 9 3.514000207 .5779181762 6.64049 3.51400 9 9 + 7 3.802049978 .5341341125 7.18483 3.80204 9 7 + 8 3.802049978 .5341341125 7.18483 3.80204 9 8 + TIME: COUNTN: 0.010m in, 0.000m added, 0.010m total + TIME: ORDINSTEP: 0.010m in, 0.001m added, 0.011m total + TIME: INIT_GAUNT: 0.011m in, 0.000m added, 0.011m total + Readpot: + 2 spins in the input potential + 81 harmonics in the input potential for type 1 + 81 harmonics in the input potential for type 2 + 81 harmonics in the input potential for type 3 + 81 harmonics in the input potential for type 4 + 81 harmonics in the input potential for type 5 + 81 harmonics in the input potential for type 6 + 81 harmonics in the input potential for type 7 + 81 harmonics in the input potential for type 8 + 81 harmonics in the input potential for type 9 + 69629 stars in the input potential + TIME: GETPOT: 0.011m in, 0.011m added, 0.022m total + TIME: GETEP: 0.022m in, 0.000m added, 0.022m total + + Muffin tin energies + + type smt nmt sws nws + 1 2.0880900 543 2.0880900 543 + spin Q xl vinf + 1 0.0000000 0.4356986 0.0644291 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222423661 .222423661 .990349978 -1.00000000 2.93980142 -6.35259542 + 3 -6.75909494 -6.75909494 -6.72950085 -6.35259542 -6.72950085 -6.35259542 + 1 4 .387727083 1.16487528 2.03762474 -1.09457862 3.82034706 -5.19611593 + 3 -3.93386935 -3.89715313 -3.82032444 -5.19611593 -3.82032444 -5.19611593 + 2 3 -.686884749 .372877254 .678881240 -1.87032269 + 3 4 -.039149148 3.85664857 4.97353047 -1.36874243 + 4 5 .170802803 6.67509346 8.08631150 -1.43227474 + 5 6 .329436669 9.92361889 11.5947857 -1.50332942 + 6 7 .466896757 13.6487755 15.5705986 -1.57431894 + 7 8 .593307714 17.8610829 20.0307118 -1.64381657 + 8 9 .713210242 22.5631595 24.9802481 -1.71150735 + spin Q xl vinf + 2 0.0000000 0.4436125 0.0977715 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222646798 .222646798 .989525914 -1.00000000 2.93774311 -6.36390698 + 3 -6.77324523 -6.77324523 -6.74381369 -6.36390698 -6.74381369 -6.36390698 + 1 4 .388214540 1.16478908 2.03698860 -1.09513299 3.82038493 -5.21037906 + 3 -3.94683690 -3.91046213 -3.83411510 -5.21037906 -3.83411510 -5.21037906 + 2 3 -.687836048 .364219188 .668947862 -1.88894404 + 3 4 -.034467315 3.85811386 4.97423248 -1.36986910 + 4 5 .176811932 6.67783693 8.08853144 -1.43308412 + 5 6 .336373204 9.92714342 11.5978892 -1.50399672 + 6 7 .474551032 13.6528881 15.5743504 -1.57489595 + 7 8 .601541586 17.8656754 20.0349836 -1.64432786 + 8 9 .721923855 22.5681605 24.9849576 -1.71196738 + + type smt nmt sws nws + 2 2.0880900 543 2.0880900 543 + spin Q xl vinf + 1 0.0000000 0.4356824 0.0644762 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222512133 .222512133 .990436162 -1.00000000 2.93988536 -6.35264229 + 3 -6.75912171 -6.75912171 -6.72952921 -6.35264229 -6.72952921 -6.35264229 + 1 4 .387808541 1.16495762 2.03770641 -1.09457882 3.82043642 -5.19617264 + 3 -3.93388351 -3.89717008 -3.82034599 -5.19617264 -3.82034599 -5.19617264 + 2 3 -.686809334 .372903813 .678891098 -1.87038278 + 3 4 -.039047952 3.85674679 4.97362498 -1.36874175 + 4 5 .170904003 6.67519574 8.08641219 -1.43227374 + 5 6 .329536903 9.92372248 11.5948885 -1.50332839 + 6 7 .466995869 13.6488795 15.5707023 -1.57431794 + 7 8 .593405751 17.8611869 20.0308157 -1.64381562 + 8 9 .713307308 22.5632634 24.9803521 -1.71150645 + spin Q xl vinf + 2 0.0000000 0.4436086 0.0978699 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222721674 .222721674 .989595260 -1.00000000 2.93780598 -6.36398810 + 3 -6.77333429 -6.77333429 -6.74390489 -6.36398810 -6.74390489 -6.36398810 + 1 4 .388282867 1.16485659 2.03705364 -1.09513470 3.82045936 -5.21047872 + 3 -3.94690926 -3.91053841 -3.83419765 -5.21047872 -3.83419765 -5.21047872 + 2 3 -.687778806 .364201864 .668908985 -1.88906311 + 3 4 -.034365802 3.85820281 4.97431505 -1.36987138 + 4 5 .176917308 6.67793395 8.08862502 -1.43308519 + 5 6 .336480217 9.92724414 11.5979876 -1.50399736 + 6 7 .474658882 13.6529911 15.5744517 -1.57489637 + 7 8 .601649903 17.8657797 20.0350868 -1.64432816 + 8 9 .722032448 22.5682659 24.9850620 -1.71196759 + + type smt nmt sws nws + 3 2.0880900 543 2.0880900 543 + spin Q xl vinf + 1 0.0000000 0.4356985 0.0644286 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222423658 .222423658 .990349976 -1.00000000 2.93980141 -6.35259539 + 3 -6.75909494 -6.75909494 -6.72950085 -6.35259539 -6.72950085 -6.35259539 + 1 4 .387727079 1.16487528 2.03762474 -1.09457862 3.82034705 -5.19611590 + 3 -3.93386935 -3.89715313 -3.82032444 -5.19611590 -3.82032444 -5.19611590 + 2 3 -.686884753 .372877254 .678881235 -1.87032264 + 3 4 -.039149154 3.85664857 4.97353046 -1.36874243 + 4 5 .170802795 6.67509345 8.08631150 -1.43227474 + 5 6 .329436659 9.92361889 11.5947857 -1.50332942 + 6 7 .466896745 13.6487755 15.5705986 -1.57431894 + 7 8 .593307700 17.8610828 20.0307118 -1.64381657 + 8 9 .713210227 22.5631595 24.9802481 -1.71150734 + spin Q xl vinf + 2 0.0000000 0.4436124 0.0977712 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222646796 .222646796 .989525913 -1.00000000 2.93774310 -6.36390696 + 3 -6.77324523 -6.77324523 -6.74381368 -6.36390696 -6.74381368 -6.36390696 + 1 4 .388214537 1.16478907 2.03698859 -1.09513298 3.82038492 -5.21037904 + 3 -3.94683690 -3.91046213 -3.83411510 -5.21037904 -3.83411510 -5.21037904 + 2 3 -.687836051 .364219188 .668947859 -1.88894401 + 3 4 -.034467320 3.85811385 4.97423248 -1.36986909 + 4 5 .176811925 6.67783693 8.08853144 -1.43308412 + 5 6 .336373196 9.92714342 11.5978892 -1.50399672 + 6 7 .474551022 13.6528881 15.5743504 -1.57489594 + 7 8 .601541574 17.8656754 20.0349836 -1.64432786 + 8 9 .721923843 22.5681605 24.9849576 -1.71196738 + + type smt nmt sws nws + 4 2.0429577 535 2.0429577 535 + spin Q xl vinf + 1 0.0000000 0.4892096 0.2370668 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .997724994 .997724994 1.85774176 -1.00000000 3.91052870 -5.15790189 + 3 -4.42953858 -4.42953858 -4.26621976 -5.15790189 -4.26621976 -5.15790189 + 1 4 1.31145283 2.06781426 2.96147310 -1.07205920 4.65333017 -4.17510073 + 3 -2.61644358 -2.45433771 -2.16675701 -4.17510073 -2.16675701 -4.17510073 + 2 3 -.830393174 .464952024 .923600241 -1.75474475 + 3 4 -.159825164 3.81400667 4.94971278 -1.39442360 + 4 5 .096562531 6.80235450 8.25447571 -1.44890267 + 5 6 .285230096 10.2222624 11.9507881 -1.51608119 + 6 7 .444986171 14.1322872 16.1255971 -1.58477214 + 7 8 .589152457 18.5468952 20.8010496 -1.65269536 + 8 9 .723834919 23.4703847 25.9844733 -1.71921942 + spin Q xl vinf + 2 0.0000000 0.5009011 0.1123147 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .845737820 .845737820 1.70612043 -1.00000000 3.75956390 -5.16473321 + 3 -4.60294217 -4.60294217 -4.44154191 -5.16473321 -4.44154191 -5.16473321 + 1 4 1.15453460 1.91303399 2.80793334 -1.07188280 4.50311517 -4.18285368 + 3 -2.78407701 -2.62419830 -2.34007426 -4.18285368 -2.34007426 -4.18285368 + 2 3 -.983956220 .301032883 .754163595 -1.75936137 + 3 4 -.307836794 3.66557467 4.79916225 -1.39336601 + 4 5 -.052180352 6.65600249 8.10711245 -1.44785182 + 5 6 .135182512 10.0766333 11.8046976 -1.51508054 + 6 7 .293551558 13.9868604 15.9800631 -1.58382800 + 7 8 .436402463 18.4013930 20.6556904 -1.65180864 + 8 9 .569893938 23.3246421 25.8390577 -1.71838886 + + type smt nmt sws nws + 5 2.0429577 535 2.0429577 535 + spin Q xl vinf + 1 0.0000000 0.4893231 0.2372634 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .997541815 .997541815 1.85755919 -1.00000000 3.91034534 -5.15786347 + 3 -4.42962481 -4.42962481 -4.26629618 -5.15786347 -4.26629618 -5.15786347 + 1 4 1.31129304 2.06764648 2.96130184 -1.07205960 4.65314523 -4.17505647 + 3 -2.61655912 -2.45444188 -2.16684375 -4.17505647 -2.16684375 -4.17505647 + 2 3 -.830582532 .464810296 .923483483 -1.75472324 + 3 4 -.160043468 3.81379817 4.94951487 -1.39442787 + 4 5 .096342568 6.80213714 8.25426559 -1.44890687 + 5 6 .285011275 10.2220410 11.9505724 -1.51608522 + 6 7 .444769535 14.1320635 16.1253782 -1.58477599 + 7 8 .588938441 18.5466701 20.8008286 -1.65269905 + 8 9 .723623676 23.4701588 25.9842509 -1.71922296 + spin Q xl vinf + 2 0.0000000 0.5009062 0.1121560 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .845572564 .845572564 1.70595467 -1.00000000 3.75938852 -5.16467915 + 3 -4.60301855 -4.60301855 -4.44160913 -5.16467915 -4.44160913 -5.16467915 + 1 4 1.15439279 1.91288404 2.80777847 -1.07188237 4.50293650 -4.18278896 + 3 -2.78418147 -2.62429217 -2.34015227 -4.18278896 -2.34015227 -4.18278896 + 2 3 -.984128906 .300903935 .754054902 -1.75932154 + 3 4 -.308034206 3.66538324 4.79897698 -1.39336698 + 4 5 -.052378329 6.65580433 8.10691736 -1.44785328 + 5 6 .134985756 10.0764327 11.8044988 -1.51508206 + 6 7 .293356450 13.9866586 15.9798624 -1.58382949 + 7 8 .436209053 18.4011909 20.6554889 -1.65181008 + 8 9 .569702142 23.3244399 25.8388559 -1.71839022 + + type smt nmt sws nws + 6 2.0429577 535 2.0429577 535 + spin Q xl vinf + 1 0.0000000 0.4892096 0.2370668 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .997724992 .997724992 1.85774176 -1.00000000 3.91052870 -5.15790189 + 3 -4.42953858 -4.42953858 -4.26621976 -5.15790189 -4.26621976 -5.15790189 + 1 4 1.31145283 2.06781426 2.96147310 -1.07205920 4.65333016 -4.17510073 + 3 -2.61644358 -2.45433771 -2.16675701 -4.17510073 -2.16675701 -4.17510073 + 2 3 -.830393176 .464952023 .923600241 -1.75474474 + 3 4 -.159825167 3.81400667 4.94971278 -1.39442360 + 4 5 .096562527 6.80235450 8.25447571 -1.44890267 + 5 6 .285230092 10.2222624 11.9507881 -1.51608119 + 6 7 .444986167 14.1322872 16.1255971 -1.58477214 + 7 8 .589152452 18.5468952 20.8010496 -1.65269536 + 8 9 .723834914 23.4703847 25.9844733 -1.71921942 + spin Q xl vinf + 2 0.0000000 0.5009011 0.1123147 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .845737820 .845737820 1.70612043 -1.00000000 3.75956390 -5.16473321 + 3 -4.60294217 -4.60294217 -4.44154191 -5.16473321 -4.44154191 -5.16473321 + 1 4 1.15453460 1.91303399 2.80793334 -1.07188280 4.50311517 -4.18285368 + 3 -2.78407701 -2.62419830 -2.34007426 -4.18285368 -2.34007426 -4.18285368 + 2 3 -.983956221 .301032882 .754163594 -1.75936137 + 3 4 -.307836795 3.66557467 4.79916225 -1.39336601 + 4 5 -.052180353 6.65600249 8.10711245 -1.44785182 + 5 6 .135182511 10.0766333 11.8046976 -1.51508054 + 6 7 .293551557 13.9868604 15.9800631 -1.58382800 + 7 8 .436402462 18.4013930 20.6556904 -1.65180864 + 8 9 .569893937 23.3246421 25.8390577 -1.71838886 + + type smt nmt sws nws + 7 1.9188321 517 1.9188321 517 + spin Q xl vinf + 1 0.0000000 0.6309522 0.1836265 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 3 -.985298106 -.985298106 -.238431901 -1.00000000 + 1 3 -.890211711 -.084750871 .807528679 -1.16535360 + 2 3 -.913298442 1.27347131 2.24144753 -1.33403258 + 3 4 -.517466666 4.14277379 5.51099641 -1.36890816 + 4 5 -.274228534 7.42480234 9.11066605 -1.43769776 + 5 6 -.079974965 11.2574145 13.2421248 -1.50944411 + 6 7 .090638803 15.6647544 17.9423613 -1.58033423 + 7 8 .247729118 20.6527501 23.2217558 -1.64952516 + 8 9 .396288411 26.2222630 29.0831221 -1.71685893 + spin Q xl vinf + 2 0.0000000 0.6300900 0.1950958 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 3 -.970192990 -.970192990 -.223792722 -1.00000000 + 1 3 -.874760111 -.069583266 .822171796 -1.16534640 + 2 3 -.897586592 1.28821089 2.25522230 -1.33413068 + 3 4 -.501363830 4.15897098 5.52694047 -1.36880630 + 4 5 -.258292657 7.44131993 9.12716697 -1.43757835 + 5 6 -.064252511 11.2739662 13.2587600 -1.50932990 + 6 7 .106178497 15.6812355 17.9589678 -1.58023066 + 7 8 .263124640 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in, 0.001m added, 0.028m total + + splitting parameters for structure functions. + nstgm gcut nstrm rcut lmx t2 eta + 440 3.3290908 440 29.2054763 10 -0.2000000 0.2188720 + -1.1000000 0.2147439 + -2.0000000 0.2133636 + EIGEN: Allocating arrays for the diagonalization. + EIGEN: Starting the k-point loop. + TIME: EIGEN: 0.028m in, 4.244m added, 4.272m total + + Cpulog for EIGEN: + FC+VI FC junk STRC O+T Int + 1.9609 .00116 .12642 .03087 + O+H Mt Diag + 1.9580 .12135 .02185 + + Electron entropy + T = 315.786772 K + S/k = .618913322 + N = 110.999999 + + Eigenvalue sum: -138.505132477504 + fermi energy = 8.9821521952892E-01 + D(ef) = 9.2405419213910E+01 + eigenvalues within 1127.99999 mRy of E Fermi ...496150 + + TIME: FERMI: 4.272m in, 0.010m added, 4.282m total + TIME: EIGEN0: 0.028m in, 4.254m added, 4.282m total + + + +---------------------------- BRIANNA --------------------------------+ + + *********************************************** + Initialization of the DMFT code + *********************************************** + + Readin: Setting the temperature to 2.000000000000000E-003 + Readin: Info: Since nmats_tail < 1 the dynamical part of the asymptotics can not be calculated. + Readin: The self-energies should be converged and checked before the Jij calcul + ation. + Readin: Skipping the DMFT loop (maxiter = 0, maxsolveriter = 0) + + *********************************************** + Formated and processed input data + *********************************************** + matsubara + 1200 60 60 0 ! nmats nmats_head nmats_log nmats_tail + + energymesh + 1001 -1.00 1.00 0.010 ! nemesh emin emax eim + + inputoutput + F F ! readsig csc + + convergency + 1.00E-06 1.00E-04 0 0 ! ndelta sigma_acc maxiter maxsolveriter + + projection + 1 ! basis_type + + verbose + UppASD + + mixing + 3 0.15000 0.01000 ! mix_method max_slope sigdiff_factor + + cluster + 9 ! ntot [eV] [UJ] [Cf] + 1 2 1 1 0 ! id + 2 2 1 1 0 ! id + 3 2 1 1 0 ! id + 4 2 1 1 0 ! id + 5 2 1 1 0 ! id + 6 2 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0.00000665219 -0.00002923548 0.00006071257 -0.00003409148 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00000000000 -0.00000000041 0.00000000000 + 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00007120183 0.00005771455 -0.00000000000 0.00005771455 -0.00007120183 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00007118929 0.00005770840 -0.00000000000 0.00005770840 0.00007118929 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00000000036 -0.00011543023 0.00000000000 -0.00011543023 0.00000000036 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000561905 -0.00000699564 -0.00000000000 -0.00000699564 -0.00000561905 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00008055955 0.00000000000 -0.00000000000 0.00000000000 0.00008055955 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00000000010 0.00001399147 -0.00000000000 0.00001399147 0.00000000010 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000469485 -0.00003458688 -0.00000000000 -0.00003458688 -0.00000469485 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00000169461 0.00000939760 -0.00000000000 0.00000939760 0.00000169461 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000040 0.00000000000 0.00000000000 0.00000000000 -0.00000000040 + 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00009640046 -0.00020533559 -0.00007408958 0.00000000053 0.00006178796 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00009638862 0.00020530143 -0.00007407922 -0.00000000000 0.00006177644 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00009640046 -0.00000000087 0.00014817982 -0.00000000053 -0.00012357743 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00001200321 -0.00000935737 0.00001136847 0.00000000021 -0.00000301646 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00000000000 0.00003656291 -0.00000000000 -0.00000000000 -0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00001200321 -0.00000000048 -0.00002273583 -0.00000000021 0.00000603336 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00003409148 -0.00003483766 0.00002583871 0.00000665219 0.00001451678 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00003409148 -0.00006071257 -0.00002923548 -0.00000665219 -0.00001390807 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000041 -0.00000000000 0.00000000000 0.00000000000 + 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00004281955 0.00012164994 0.00003521192 -0.00002893510 -0.00000000011 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00004281194 0.00012163182 -0.00003520560 -0.00002893569 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00000000015 0.00012164994 -0.00000000004 0.00005787124 0.00000000011 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000365769 0.00000600575 0.00001499950 0.00000509905 0.00000000019 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00015860542 0.00000000000 -0.00009340528 -0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000005 0.00000600575 0.00000000019 -0.00001019782 -0.00000000019 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00005176841 -0.00001742031 -0.00001520991 -0.00003560714 0.00000148237 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00005227173 -0.00001742031 -0.00002038461 0.00005939582 -0.00000148237 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000040 -0.00000000000 0.00000000040 -0.00000000000 0.00000000000 + + *********************************************** + ID 0102010100-obs Spherically averaged Coloumb parameters + *********************************************** + + Setting sigma=0! + Jij: The chemical potential is taken from the LDA calculation. + + Index of cluster, used for the Jij projection: 1 + + Start calculating Lichtenstein's formula. + + INFO: Localised basis will be constructed using projections of BRIANNA + You have chosen MTH projection + + The following chemical potential will be used: 0.898215 + + List of neighbours will be generated automatically + Radius of cluster to look for neighbours [in a] : 9.0000 + Maximal translations in each direction 3 3 4 + Total number of generated neighbours: 258 + INFO: UppASD outfile (jfile) will be produced + Number of generated inequivalent neighbours: 258 + + + ----- Exchange parameters: initialisation ----- + Structural information: + Central 1 (type 1) at 2.38936 -1.37950 0.00000 + Neighbor 7 (type 7) at 3.18582 -5.51800 -0.00000 ; dist: 4.2144 a.u. (d/a= 2.2302 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 0.00000 0.00000 ; dist: 4.2144 a.u. (d/a= 2.2302 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 0.00000 -3.32025 ; dist: 4.3170 a.u. (d/a= 2.2844 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 0.00000 3.32025 ; dist: 4.3170 a.u. (d/a= 2.2844 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -1.37950 -0.00000 ; dist: 4.7787 a.u. (d/a= 2.5288 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 2.75900 0.00000 ; dist: 4.7787 a.u. (d/a= 2.5288 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -3.26666 -3.32025 ; dist: 5.0269 a.u. (d/a= 2.6601 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -3.26666 3.32025 ; dist: 5.0269 a.u. (d/a= 2.6601 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 2.25134 -3.32025 ; dist: 5.1466 a.u. (d/a= 2.7235 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 2.25134 3.32025 ; dist: 5.1466 a.u. (d/a= 2.7235 )[ 1 ] + Neighbor 6 (type 6) at -0.00000 -4.50269 3.32025 ; dist: 5.1466 a.u. (d/a= 2.7235 )[ 1 ] + Neighbor 6 (type 6) at -0.00000 -4.50269 -3.32025 ; dist: 5.1466 a.u. (d/a= 2.7235 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -1.37950 -6.64050 ; dist: 6.6405 a.u. (d/a= 3.5140 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -1.37950 6.64050 ; dist: 6.6405 a.u. (d/a= 3.5140 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 5.51800 0.00000 ; dist: 6.9433 a.u. (d/a= 3.6743 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 -5.51800 -0.00000 ; dist: 6.9433 a.u. (d/a= 3.6743 )[ 1 ] + Neighbor 3 (type 3) at -0.00000 -8.27700 -0.00000 ; dist: 7.2996 a.u. (d/a= 3.8628 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 -2.75900 0.00000 ; dist: 7.2996 a.u. (d/a= 3.8628 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 4.13850 0.00000 ; dist: 7.2996 a.u. (d/a= 3.8628 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 -6.89750 -0.00000 ; dist: 7.2996 a.u. (d/a= 3.8628 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 -5.51800 6.64050 ; dist: 7.8650 a.u. (d/a= 4.1620 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 -5.51800 -6.64050 ; dist: 7.8650 a.u. (d/a= 4.1620 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 0.00000 -6.64050 ; dist: 7.8650 a.u. (d/a= 4.1620 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 0.00000 6.64050 ; dist: 7.8650 a.u. (d/a= 4.1620 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 2.25134 -3.32025 ; dist: 7.9847 a.u. (d/a= 4.2253 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 2.25134 3.32025 ; dist: 7.9847 a.u. (d/a= 4.2253 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -1.37950 6.64050 ; dist: 8.1812 a.u. (d/a= 4.3293 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -1.37950 -6.64050 ; dist: 8.1812 a.u. (d/a= 4.3293 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 2.75900 -6.64050 ; dist: 8.1812 a.u. (d/a= 4.3293 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 2.75900 6.64050 ; dist: 8.1812 a.u. (d/a= 4.3293 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 1.01531 -3.32025 ; dist: 8.2547 a.u. (d/a= 4.3682 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 1.01531 3.32025 ; dist: 8.2547 a.u. (d/a= 4.3682 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 -8.78466 -3.32025 ; dist: 8.2547 a.u. (d/a= 4.3682 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 -8.78466 3.32025 ; dist: 8.2547 a.u. (d/a= 4.3682 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 5.51800 0.00000 ; dist: 8.8689 a.u. (d/a= 4.6932 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -0.00000 -0.00000 ; dist: 8.8689 a.u. (d/a= 4.6932 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 -3.26666 3.32025 ; dist: 8.9076 a.u. (d/a= 4.7137 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 -3.26666 -3.32025 ; dist: 8.9076 a.u. (d/a= 4.7137 )[ 1 ] + Neighbor 6 (type 6) at 0.00000 6.53331 -3.32025 ; dist: 8.9076 a.u. (d/a= 4.7137 )[ 1 ] + Neighbor 6 (type 6) at 0.00000 6.53331 3.32025 ; dist: 8.9076 a.u. (d/a= 4.7137 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 -5.51800 -3.32025 ; dist: 8.9181 a.u. (d/a= 4.7193 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 -5.51800 3.32025 ; dist: 8.9181 a.u. (d/a= 4.7193 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 5.51800 -6.64050 ; dist: 9.6076 a.u. (d/a= 5.0841 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 5.51800 6.64050 ; dist: 9.6076 a.u. (d/a= 5.0841 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 -5.51800 -6.64050 ; dist: 9.6076 a.u. (d/a= 5.0841 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 -5.51800 6.64050 ; dist: 9.6076 a.u. (d/a= 5.0841 )[ 1 ] + Neighbor 3 (type 3) at -0.00000 -8.27700 6.64050 ; dist: 9.8682 a.u. (d/a= 5.2220 )[ 1 ] + Neighbor 3 (type 3) at -0.00000 -8.27700 -6.64050 ; dist: 9.8682 a.u. (d/a= 5.2220 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 -2.75900 -6.64050 ; dist: 9.8682 a.u. (d/a= 5.2220 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 -2.75900 6.64050 ; dist: 9.8682 a.u. (d/a= 5.2220 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 4.13850 -6.64050 ; dist: 9.8682 a.u. (d/a= 5.2220 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 4.13850 6.64050 ; dist: 9.8682 a.u. (d/a= 5.2220 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 -6.89750 6.64050 ; dist: 9.8682 a.u. (d/a= 5.2220 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 -6.89750 -6.64050 ; dist: 9.8682 a.u. (d/a= 5.2220 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 7.76934 -3.32025 ; dist: 10.2669 a.u. (d/a= 5.4330 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 7.76934 3.32025 ; dist: 10.2669 a.u. (d/a= 5.4330 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 -8.78466 -3.32025 ; dist: 10.2669 a.u. (d/a= 5.4330 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 -8.78466 3.32025 ; dist: 10.2669 a.u. (d/a= 5.4330 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 0.00000 -9.96075 ; dist: 10.3358 a.u. (d/a= 5.4695 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 0.00000 9.96075 ; dist: 10.3358 a.u. (d/a= 5.4695 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 -11.03600 -0.00000 ; dist: 10.4454 a.u. (d/a= 5.5275 )[ 1 ] + Neighbor 7 (type 7) at 12.74328 0.00000 0.00000 ; dist: 10.4454 a.u. (d/a= 5.5275 )[ 1 ] + Neighbor 9 (type 9) at -0.00000 -11.03600 -3.32025 ; dist: 10.4872 a.u. (d/a= 5.5496 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 5.51800 -3.32025 ; dist: 10.4872 a.u. (d/a= 5.5496 )[ 1 ] + Neighbor 9 (type 9) at -0.00000 -11.03600 3.32025 ; dist: 10.4872 a.u. (d/a= 5.5496 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 5.51800 3.32025 ; dist: 10.4872 a.u. (d/a= 5.5496 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -3.26666 -9.96075 ; dist: 10.6518 a.u. (d/a= 5.6367 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -3.26666 9.96075 ; dist: 10.6518 a.u. (d/a= 5.6367 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 2.25134 -9.96075 ; dist: 10.7089 a.u. (d/a= 5.6669 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 2.25134 9.96075 ; dist: 10.7089 a.u. (d/a= 5.6669 )[ 1 ] + Neighbor 6 (type 6) at -0.00000 -4.50269 9.96075 ; dist: 10.7089 a.u. (d/a= 5.6669 )[ 1 ] + Neighbor 6 (type 6) at -0.00000 -4.50269 -9.96075 ; dist: 10.7089 a.u. (d/a= 5.6669 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -12.41550 -0.00000 ; dist: 11.0360 a.u. (d/a= 5.8400 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 9.65650 0.00000 ; dist: 11.0360 a.u. (d/a= 5.8400 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 4.13850 0.00000 ; dist: 11.0360 a.u. (d/a= 5.8400 )[ 1 ] + Neighbor 1 (type 1) at 11.94682 -6.89750 0.00000 ; dist: 11.0360 a.u. (d/a= 5.8400 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 -6.89750 -0.00000 ; dist: 11.0360 a.u. (d/a= 5.8400 )[ 1 ] + Neighbor 1 (type 1) at 11.94682 4.13850 0.00000 ; dist: 11.0360 a.u. (d/a= 5.8400 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 5.51800 -6.64050 ; dist: 11.0795 a.u. (d/a= 5.8630 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 5.51800 6.64050 ; dist: 11.0795 a.u. (d/a= 5.8630 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -0.00000 6.64050 ; dist: 11.0795 a.u. (d/a= 5.8630 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -0.00000 -6.64050 ; dist: 11.0795 a.u. (d/a= 5.8630 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 -10.02069 -3.32025 ; dist: 11.7079 a.u. (d/a= 6.1956 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 -10.02069 3.32025 ; dist: 11.7079 a.u. (d/a= 6.1956 )[ 1 ] + Neighbor 5 (type 5) at 13.45690 -3.26666 -3.32025 ; dist: 11.7079 a.u. (d/a= 6.1956 )[ 1 ] + Neighbor 5 (type 5) at 13.45690 -3.26666 3.32025 ; dist: 11.7079 a.u. (d/a= 6.1956 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 9.65650 0.00000 ; dist: 12.0262 a.u. (d/a= 6.3640 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 -2.75900 -0.00000 ; dist: 12.0262 a.u. (d/a= 6.3640 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 8.27700 0.00000 ; dist: 12.0262 a.u. (d/a= 6.3640 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -12.41550 -0.00000 ; dist: 12.0262 a.u. (d/a= 6.3640 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 2.25134 -9.96075 ; dist: 12.3267 a.u. (d/a= 6.5230 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 2.25134 9.96075 ; dist: 12.3267 a.u. (d/a= 6.5230 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 -11.03600 6.64050 ; dist: 12.3775 a.u. (d/a= 6.5499 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 -11.03600 -6.64050 ; dist: 12.3775 a.u. (d/a= 6.5499 )[ 1 ] + Neighbor 7 (type 7) at 12.74328 0.00000 -6.64050 ; dist: 12.3775 a.u. (d/a= 6.5499 )[ 1 ] + Neighbor 7 (type 7) at 12.74328 0.00000 6.64050 ; dist: 12.3775 a.u. (d/a= 6.5499 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 1.01531 -9.96075 ; dist: 12.5033 a.u. (d/a= 6.6165 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 1.01531 9.96075 ; dist: 12.5033 a.u. (d/a= 6.6165 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 -8.78466 -9.96075 ; dist: 12.5033 a.u. (d/a= 6.6165 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 -8.78466 9.96075 ; dist: 12.5033 a.u. (d/a= 6.6165 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 7.76934 -3.32025 ; dist: 12.6288 a.u. (d/a= 6.6829 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 7.76934 3.32025 ; dist: 12.6288 a.u. (d/a= 6.6829 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 1.01531 -3.32025 ; dist: 12.6288 a.u. (d/a= 6.6829 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 1.01531 3.32025 ; dist: 12.6288 a.u. (d/a= 6.6829 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -12.41550 6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 9.65650 -6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -12.41550 -6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 9.65650 6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 4.13850 -6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 4.13850 6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 1 (type 1) at 11.94682 -6.89750 -6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 1 (type 1) at 11.94682 -6.89750 6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 -6.89750 -6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 -6.89750 6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 1 (type 1) at 11.94682 4.13850 -6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 1 (type 1) at 11.94682 4.13850 6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 -3.26666 -9.96075 ; dist: 12.9437 a.u. (d/a= 6.8495 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 -3.26666 9.96075 ; dist: 12.9437 a.u. (d/a= 6.8495 )[ 1 ] + Neighbor 6 (type 6) at 0.00000 6.53331 -9.96075 ; dist: 12.9437 a.u. (d/a= 6.8495 )[ 1 ] + Neighbor 6 (type 6) at 0.00000 6.53331 9.96075 ; dist: 12.9437 a.u. (d/a= 6.8495 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 -5.51800 -9.96075 ; dist: 12.9509 a.u. (d/a= 6.8533 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 -5.51800 9.96075 ; dist: 12.9509 a.u. (d/a= 6.8533 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 11.03600 0.00000 ; dist: 13.0385 a.u. (d/a= 6.8997 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -11.03600 -0.00000 ; dist: 13.0385 a.u. (d/a= 6.8997 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 11.03600 -3.32025 ; dist: 13.0720 a.u. (d/a= 6.9174 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 -5.51800 -3.32025 ; dist: 13.0720 a.u. (d/a= 6.9174 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 11.03600 3.32025 ; dist: 13.0720 a.u. (d/a= 6.9174 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 -5.51800 3.32025 ; dist: 13.0720 a.u. (d/a= 6.9174 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -1.37950 -13.28099 ; dist: 13.2810 a.u. (d/a= 7.0280 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -1.37950 13.28099 ; dist: 13.2810 a.u. (d/a= 7.0280 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -14.30266 3.32025 ; dist: 13.7374 a.u. (d/a= 7.2695 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -14.30266 -3.32025 ; dist: 13.7374 a.u. (d/a= 7.2695 )[ 1 ] + Neighbor 4 (type 4) at 15.21547 2.25134 -3.32025 ; dist: 13.7374 a.u. (d/a= 7.2695 )[ 1 ] + Neighbor 4 (type 4) at 15.21547 2.25134 3.32025 ; dist: 13.7374 a.u. (d/a= 7.2695 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 9.65650 -6.64050 ; dist: 13.7377 a.u. (d/a= 7.2697 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 9.65650 6.64050 ; dist: 13.7377 a.u. (d/a= 7.2697 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 -2.75900 6.64050 ; dist: 13.7377 a.u. (d/a= 7.2697 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 8.27700 -6.64050 ; dist: 13.7377 a.u. (d/a= 7.2697 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 -2.75900 -6.64050 ; dist: 13.7377 a.u. (d/a= 7.2697 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 8.27700 6.64050 ; dist: 13.7377 a.u. (d/a= 7.2697 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -12.41550 6.64050 ; dist: 13.7377 a.u. (d/a= 7.2697 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -12.41550 -6.64050 ; dist: 13.7377 a.u. (d/a= 7.2697 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 7.76934 -9.96075 ; dist: 13.9141 a.u. (d/a= 7.3630 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 7.76934 9.96075 ; dist: 13.9141 a.u. (d/a= 7.3630 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 -8.78466 9.96075 ; dist: 13.9141 a.u. (d/a= 7.3630 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 -8.78466 -9.96075 ; dist: 13.9141 a.u. (d/a= 7.3630 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 -5.51800 -13.28099 ; dist: 13.9336 a.u. (d/a= 7.3734 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 -5.51800 13.28099 ; dist: 13.9336 a.u. (d/a= 7.3734 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 0.00000 -13.28099 ; dist: 13.9336 a.u. (d/a= 7.3734 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 0.00000 13.28099 ; dist: 13.9336 a.u. (d/a= 7.3734 )[ 1 ] + Neighbor 9 (type 9) at -0.00000 -11.03600 -9.96075 ; dist: 14.0774 a.u. (d/a= 7.4494 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 5.51800 -9.96075 ; dist: 14.0774 a.u. (d/a= 7.4494 )[ 1 ] + Neighbor 9 (type 9) at -0.00000 -11.03600 9.96075 ; dist: 14.0774 a.u. (d/a= 7.4494 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 5.51800 9.96075 ; dist: 14.0774 a.u. (d/a= 7.4494 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -1.37950 -13.28099 ; dist: 14.1146 a.u. (d/a= 7.4691 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -1.37950 13.28099 ; dist: 14.1146 a.u. (d/a= 7.4691 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 2.75900 -13.28099 ; dist: 14.1146 a.u. (d/a= 7.4691 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 2.75900 13.28099 ; dist: 14.1146 a.u. (d/a= 7.4691 )[ 1 ] + Neighbor 7 (type 7) at 12.74328 -11.03600 -0.00000 ; dist: 14.1581 a.u. (d/a= 7.4921 )[ 1 ] + Neighbor 8 (type 8) at 15.92909 -5.51800 0.00000 ; dist: 14.1581 a.u. (d/a= 7.4921 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 5.51800 -3.32025 ; dist: 14.1889 a.u. (d/a= 7.5085 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 5.51800 3.32025 ; dist: 14.1889 a.u. (d/a= 7.5085 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 -13.79500 -0.00000 ; dist: 14.3362 a.u. (d/a= 7.5864 )[ 1 ] + Neighbor 2 (type 2) at 16.72555 -1.37950 0.00000 ; dist: 14.3362 a.u. (d/a= 7.5864 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 11.03600 -6.64050 ; dist: 14.6321 a.u. (d/a= 7.7430 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 11.03600 6.64050 ; dist: 14.6321 a.u. (d/a= 7.7430 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -11.03600 6.64050 ; dist: 14.6321 a.u. (d/a= 7.7430 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -11.03600 -6.64050 ; dist: 14.6321 a.u. (d/a= 7.7430 )[ 1 ] + Neighbor 6 (type 6) at -0.00000 -15.53869 -3.32025 ; dist: 14.7382 a.u. (d/a= 7.7991 )[ 1 ] + Neighbor 6 (type 6) at -0.00000 -15.53869 3.32025 ; dist: 14.7382 a.u. (d/a= 7.7991 )[ 1 ] + Neighbor 5 (type 5) at 13.45690 7.76934 -3.32025 ; dist: 14.7382 a.u. (d/a= 7.7991 )[ 1 ] + Neighbor 5 (type 5) at 13.45690 7.76934 3.32025 ; dist: 14.7382 a.u. (d/a= 7.7991 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 5.51800 -13.28099 ; dist: 14.9865 a.u. (d/a= 7.9305 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 5.51800 13.28099 ; dist: 14.9865 a.u. (d/a= 7.9305 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 -5.51800 13.28099 ; dist: 14.9865 a.u. (d/a= 7.9305 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 -5.51800 -13.28099 ; dist: 14.9865 a.u. (d/a= 7.9305 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 -10.02069 9.96075 ; dist: 15.0089 a.u. (d/a= 7.9424 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 -10.02069 -9.96075 ; dist: 15.0089 a.u. (d/a= 7.9424 )[ 1 ] + Neighbor 5 (type 5) at 13.45690 -3.26666 -9.96075 ; dist: 15.0089 a.u. (d/a= 7.9424 )[ 1 ] + Neighbor 5 (type 5) at 13.45690 -3.26666 9.96075 ; dist: 15.0089 a.u. (d/a= 7.9424 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 13.28734 -3.32025 ; dist: 15.1136 a.u. (d/a= 7.9978 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 13.28734 3.32025 ; dist: 15.1136 a.u. (d/a= 7.9978 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 -10.02069 -3.32025 ; dist: 15.1136 a.u. (d/a= 7.9978 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 -10.02069 3.32025 ; dist: 15.1136 a.u. (d/a= 7.9978 )[ 1 ] + Neighbor 3 (type 3) at -0.00000 -8.27700 13.28099 ; dist: 15.1548 a.u. (d/a= 8.0196 )[ 1 ] + Neighbor 3 (type 3) at -0.00000 -8.27700 -13.28099 ; dist: 15.1548 a.u. (d/a= 8.0196 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 -2.75900 -13.28099 ; dist: 15.1548 a.u. (d/a= 8.0196 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 -2.75900 13.28099 ; dist: 15.1548 a.u. (d/a= 8.0196 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 4.13850 -13.28099 ; dist: 15.1548 a.u. (d/a= 8.0196 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 4.13850 13.28099 ; dist: 15.1548 a.u. (d/a= 8.0196 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 -6.89750 -13.28099 ; dist: 15.1548 a.u. (d/a= 8.0196 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 -6.89750 13.28099 ; dist: 15.1548 a.u. (d/a= 8.0196 )[ 1 ] + Neighbor 4 (type 4) at 15.21547 -8.78466 -3.32025 ; dist: 15.1779 a.u. (d/a= 8.0318 )[ 1 ] + Neighbor 4 (type 4) at 15.21547 -8.78466 3.32025 ; dist: 15.1779 a.u. (d/a= 8.0318 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 -16.55400 -0.00000 ; dist: 15.1954 a.u. (d/a= 8.0411 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 11.03600 0.00000 ; dist: 15.1954 a.u. (d/a= 8.0411 )[ 1 ] + Neighbor 8 (type 8) at -12.74328 -0.00000 -0.00000 ; dist: 15.1954 a.u. (d/a= 8.0411 )[ 1 ] + Neighbor 8 (type 8) at 15.92909 5.51800 0.00000 ; dist: 15.1954 a.u. (d/a= 8.0411 )[ 1 ] + Neighbor 2 (type 2) at -11.94682 4.13850 -0.00000 ; dist: 15.3615 a.u. (d/a= 8.1289 )[ 1 ] + Neighbor 2 (type 2) at -11.94682 -6.89750 -0.00000 ; dist: 15.3615 a.u. (d/a= 8.1289 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 13.79500 0.00000 ; dist: 15.3615 a.u. (d/a= 8.1289 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 8.27700 0.00000 ; dist: 15.3615 a.u. (d/a= 8.1289 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 -14.30266 -3.32025 ; dist: 15.5818 a.u. (d/a= 8.2455 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 -14.30266 3.32025 ; dist: 15.5818 a.u. (d/a= 8.2455 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 12.05131 -3.32025 ; dist: 15.5818 a.u. (d/a= 8.2455 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 12.05131 3.32025 ; dist: 15.5818 a.u. (d/a= 8.2455 )[ 1 ] + Neighbor 7 (type 7) at 12.74328 -11.03600 -6.64050 ; dist: 15.6380 a.u. (d/a= 8.2753 )[ 1 ] + Neighbor 7 (type 7) at 12.74328 -11.03600 6.64050 ; dist: 15.6380 a.u. (d/a= 8.2753 )[ 1 ] + Neighbor 8 (type 8) at 15.92909 -5.51800 -6.64050 ; dist: 15.6380 a.u. (d/a= 8.2753 )[ 1 ] + Neighbor 8 (type 8) at 15.92909 -5.51800 6.64050 ; dist: 15.6380 a.u. (d/a= 8.2753 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 7.76934 -9.96075 ; dist: 15.7378 a.u. (d/a= 8.3281 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 7.76934 9.96075 ; dist: 15.7378 a.u. (d/a= 8.3281 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 1.01531 -9.96075 ; dist: 15.7378 a.u. (d/a= 8.3281 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 1.01531 9.96075 ; dist: 15.7378 a.u. (d/a= 8.3281 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 -13.79500 -6.64050 ; dist: 15.7994 a.u. (d/a= 8.3607 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 -13.79500 6.64050 ; dist: 15.7994 a.u. (d/a= 8.3607 )[ 1 ] + Neighbor 2 (type 2) at 16.72555 -1.37950 -6.64050 ; dist: 15.7994 a.u. (d/a= 8.3607 )[ 1 ] + Neighbor 2 (type 2) at 16.72555 -1.37950 6.64050 ; dist: 15.7994 a.u. (d/a= 8.3607 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 5.51800 -13.28099 ; dist: 15.9701 a.u. (d/a= 8.4510 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 5.51800 13.28099 ; dist: 15.9701 a.u. (d/a= 8.4510 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -0.00000 -13.28099 ; dist: 15.9701 a.u. (d/a= 8.4510 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -0.00000 13.28099 ; dist: 15.9701 a.u. (d/a= 8.4510 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 11.03600 -9.96075 ; dist: 16.0957 a.u. (d/a= 8.5175 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 -5.51800 -9.96075 ; dist: 16.0957 a.u. (d/a= 8.5175 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 11.03600 9.96075 ; dist: 16.0957 a.u. (d/a= 8.5175 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 -5.51800 9.96075 ; dist: 16.0957 a.u. (d/a= 8.5175 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 -16.55400 -0.00000 ; dist: 16.1663 a.u. (d/a= 8.5548 )[ 1 ] + Neighbor 7 (type 7) at 12.74328 11.03600 0.00000 ; dist: 16.1663 a.u. (d/a= 8.5548 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 13.28734 -3.32025 ; dist: 16.3000 a.u. (d/a= 8.6256 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 13.28734 3.32025 ; dist: 16.3000 a.u. (d/a= 8.6256 )[ 1 ] + Neighbor 4 (type 4) at -13.45690 -3.26666 3.32025 ; dist: 16.3000 a.u. (d/a= 8.6256 )[ 1 ] + Neighbor 4 (type 4) at -13.45690 -3.26666 -3.32025 ; dist: 16.3000 a.u. (d/a= 8.6256 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 -16.55400 -6.64050 ; dist: 16.5830 a.u. (d/a= 8.7753 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 -16.55400 6.64050 ; dist: 16.5830 a.u. (d/a= 8.7753 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 11.03600 -6.64050 ; dist: 16.5830 a.u. (d/a= 8.7753 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 11.03600 6.64050 ; dist: 16.5830 a.u. (d/a= 8.7753 )[ 1 ] + Neighbor 8 (type 8) at -12.74328 -0.00000 -6.64050 ; dist: 16.5830 a.u. (d/a= 8.7753 )[ 1 ] + Neighbor 8 (type 8) at -12.74328 -0.00000 6.64050 ; dist: 16.5830 a.u. (d/a= 8.7753 )[ 1 ] + Neighbor 8 (type 8) at 15.92909 5.51800 -6.64050 ; dist: 16.5830 a.u. (d/a= 8.7753 )[ 1 ] + Neighbor 8 (type 8) at 15.92909 5.51800 6.64050 ; dist: 16.5830 a.u. (d/a= 8.7753 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -14.30266 9.96075 ; dist: 16.6406 a.u. (d/a= 8.8058 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -14.30266 -9.96075 ; dist: 16.6406 a.u. (d/a= 8.8058 )[ 1 ] + Neighbor 4 (type 4) at 15.21547 2.25134 -9.96075 ; dist: 16.6406 a.u. (d/a= 8.8058 )[ 1 ] + Neighbor 4 (type 4) at 15.21547 2.25134 9.96075 ; dist: 16.6406 a.u. (d/a= 8.8058 )[ 1 ] + Neighbor 2 (type 2) at -11.94682 4.13850 6.64050 ; dist: 16.7353 a.u. (d/a= 8.8559 )[ 1 ] + Neighbor 2 (type 2) at -11.94682 4.13850 -6.64050 ; dist: 16.7353 a.u. (d/a= 8.8559 )[ 1 ] + Neighbor 2 (type 2) at -11.94682 -6.89750 -6.64050 ; dist: 16.7353 a.u. (d/a= 8.8559 )[ 1 ] + Neighbor 2 (type 2) at -11.94682 -6.89750 6.64050 ; dist: 16.7353 a.u. (d/a= 8.8559 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 13.79500 -6.64050 ; dist: 16.7353 a.u. (d/a= 8.8559 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 8.27700 -6.64050 ; dist: 16.7353 a.u. (d/a= 8.8559 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 8.27700 6.64050 ; dist: 16.7353 a.u. (d/a= 8.8559 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 13.79500 6.64050 ; dist: 16.7353 a.u. (d/a= 8.8559 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 0.00000 -16.60124 ; dist: 16.8289 a.u. (d/a= 8.9055 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 0.00000 16.60124 ; dist: 16.8289 a.u. (d/a= 8.9055 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 -11.03600 13.28099 ; dist: 16.8965 a.u. (d/a= 8.9412 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 -11.03600 -13.28099 ; dist: 16.8965 a.u. (d/a= 8.9412 )[ 1 ] + Neighbor 7 (type 7) at 12.74328 0.00000 -13.28099 ; dist: 16.8965 a.u. (d/a= 8.9412 )[ 1 ] + Neighbor 7 (type 7) at 12.74328 0.00000 13.28099 ; dist: 16.8965 a.u. (d/a= 8.9412 )[ 1 ] + ----- END of the table of neighbours ----- + N distinct sites: 9 + distinct sites: 1 2 3 4 5 6 7 8 9 + indices for type 1 [up] 1 2 3 4 5 + indices for type 1 [dn] 6 7 8 9 10 + indices for type 2 [up] 11 12 13 14 15 + indices for type 2 [dn] 16 17 18 19 20 + indices for type 3 [up] 21 22 23 24 25 + indices for type 3 [dn] 26 27 28 29 30 + indices for type 4 [up] 31 32 33 34 35 + indices for type 4 [dn] 36 37 38 39 40 + indices for type 5 [up] 41 42 43 44 45 + indices for type 5 [dn] 46 47 48 49 50 + indices for type 6 [up] 51 52 53 54 55 + indices for type 6 [dn] 56 57 58 59 60 + indices for type 7 [up] 61 62 63 64 65 + indices for type 7 [dn] 66 67 68 69 70 + indices for type 8 [up] 71 72 73 74 75 + indices for type 8 [dn] 76 77 78 79 80 + indices for type 9 [up] 81 82 83 84 85 + indices for type 9 [dn] 86 87 88 89 90 + Number of indices for each type 5 5 5 + 5 5 5 5 5 5 + maximal dimension 5 + + On-site exchange splitting (Delta) at the central atom (i\omega_n=1) + Re + 0.01090 -0.00000 -0.00134 -0.00000 -0.00365 + -0.00000 0.01450 -0.00000 0.00147 0.00000 + -0.00134 -0.00000 0.00916 0.00000 -0.00134 + -0.00000 0.00147 0.00000 0.01450 0.00000 + -0.00365 0.00000 -0.00134 0.00000 0.01090 + Im + 0.00000 -0.00000 0.00236 0.00000 -0.00632 + 0.00000 0.00000 -0.00000 -0.00256 -0.00000 + -0.00236 0.00000 0.00000 0.00000 0.00236 + -0.00000 0.00256 -0.00000 0.00000 0.00000 + 0.00632 0.00000 -0.00236 -0.00000 0.00000 + + Spin moment at the central site 0.15113 + J0_2 [mRy] 0.683044 + J0_1 [mRy] -0.180421 + J0 [mRy] (VERY rough) 0.502624 + NOTE: J0 is calculated without correct asymptotics of G + + ----- Table of calculated Jij parameters ----- + Neighbor dist.[au] Jij [mRy] + 1 4.21444 -0.000993 + 2 4.21444 -0.000993 + 3 4.31696 -0.000581 + 4 4.31696 -0.000581 + 5 4.77873 -0.000757 + 6 4.77873 -0.000754 + 7 5.02688 0.109582 + 8 5.02688 0.109582 + 9 5.14659 0.075023 + 10 5.14659 0.075023 + 11 5.14659 0.075271 + 12 5.14659 0.075271 + 13 6.64050 -0.000036 + 14 6.64050 -0.000036 + 15 6.94333 0.000077 + 16 6.94333 0.000077 + 17 7.29963 0.000304 + 18 7.29963 0.000304 + 19 7.29963 0.000301 + 20 7.29963 0.000305 + 21 7.86497 0.000008 + 22 7.86497 0.000008 + 23 7.86497 0.000008 + 24 7.86497 0.000008 + 25 7.98475 -0.002794 + 26 7.98475 -0.002794 + 27 8.18123 -0.000072 + 28 8.18123 -0.000072 + 29 8.18123 -0.000070 + 30 8.18123 -0.000070 + 31 8.25474 -0.000004 + 32 8.25474 -0.000004 + 33 8.25474 -0.000001 + 34 8.25474 -0.000001 + 35 8.86894 0.000011 + 36 8.86894 0.000011 + 37 8.90762 0.006187 + 38 8.90762 0.006187 + 39 8.90762 0.006029 + 40 8.90762 0.006029 + 41 8.91812 0.000003 + 42 8.91812 0.000003 + 43 9.60760 0.000039 + 44 9.60760 0.000039 + 45 9.60760 0.000039 + 46 9.60760 0.000039 + 47 9.86817 0.000383 + 48 9.86817 0.000383 + 49 9.86817 0.000383 + 50 9.86817 0.000383 + 51 9.86817 0.000388 + 52 9.86817 0.000388 + 53 9.86817 0.000387 + 54 9.86817 0.000387 + 55 10.26691 -0.002948 + 56 10.26691 -0.002948 + 57 10.26691 -0.002987 + 58 10.26691 -0.002987 + 59 10.33579 -0.000004 + 60 10.33579 -0.000004 + 61 10.44541 -0.000001 + 62 10.44541 -0.000001 + 63 10.48719 0.000002 + 64 10.48719 0.000002 + 65 10.48719 0.000002 + 66 10.48719 0.000002 + 67 10.65185 -0.002694 + 68 10.65185 -0.002694 + 69 10.70887 0.001265 + 70 10.70887 0.001265 + 71 10.70887 0.001252 + 72 10.70887 0.001252 + 73 11.03600 0.000106 + 74 11.03600 0.000106 + 75 11.03600 0.000079 + 76 11.03600 0.000079 + 77 11.03600 0.000107 + 78 11.03600 0.000107 + 79 11.07946 -0.000003 + 80 11.07946 -0.000003 + 81 11.07946 -0.000003 + 82 11.07946 -0.000003 + 83 11.70793 0.001585 + 84 11.70793 0.001585 + 85 11.70793 0.001634 + 86 11.70793 0.001634 + 87 12.02620 0.000018 + 88 12.02620 0.000018 + 89 12.02620 0.000018 + 90 12.02620 0.000018 + 91 12.32674 0.000337 + 92 12.32674 0.000337 + 93 12.37751 -0.000002 + 94 12.37751 -0.000002 + 95 12.37751 -0.000002 + 96 12.37751 -0.000002 + 97 12.50333 0.001412 + 98 12.50333 0.001412 + 99 12.50333 0.001407 + 100 12.50333 0.001407 + 101 12.62876 -0.001340 + 102 12.62876 -0.001340 + 103 12.62876 -0.001345 + 104 12.62876 -0.001345 + 105 12.87981 -0.000024 + 106 12.87981 -0.000024 + 107 12.87981 -0.000024 + 108 12.87981 -0.000024 + 109 12.87981 -0.000043 + 110 12.87981 -0.000043 + 111 12.87981 -0.000043 + 112 12.87981 -0.000043 + 113 12.87981 -0.000023 + 114 12.87981 -0.000023 + 115 12.87981 -0.000023 + 116 12.87981 -0.000023 + 117 12.94365 -0.000495 + 118 12.94365 -0.000495 + 119 12.94365 -0.000570 + 120 12.94365 -0.000570 + 121 12.95088 -0.000002 + 122 12.95088 -0.000002 + 123 13.03853 0.000005 + 124 13.03853 0.000005 + 125 13.07202 0.000000 + 126 13.07202 0.000000 + 127 13.07202 0.000000 + 128 13.07202 0.000000 + 129 13.28099 0.000111 + 130 13.28099 0.000111 + 131 13.73740 -0.001189 + 132 13.73740 -0.001189 + 133 13.73740 -0.001208 + 134 13.73740 -0.001208 + 135 13.73775 -0.000026 + 136 13.73775 -0.000026 + 137 13.73775 -0.000026 + 138 13.73775 -0.000026 + 139 13.73775 -0.000026 + 140 13.73775 -0.000026 + 141 13.73775 -0.000027 + 142 13.73775 -0.000027 + 143 13.91409 0.000359 + 144 13.91409 0.000359 + 145 13.91409 0.000349 + 146 13.91409 0.000349 + 147 13.93364 -0.000001 + 148 13.93364 -0.000001 + 149 13.93364 -0.000001 + 150 13.93364 -0.000001 + 151 14.07741 0.000004 + 152 14.07741 0.000004 + 153 14.07741 0.000004 + 154 14.07741 0.000004 + 155 14.11457 -0.000048 + 156 14.11457 -0.000048 + 157 14.11457 -0.000048 + 158 14.11457 -0.000048 + 159 14.15809 -0.000001 + 160 14.15809 -0.000001 + 161 14.18894 -0.000003 + 162 14.18894 -0.000003 + 163 14.33619 -0.000045 + 164 14.33619 -0.000044 + 165 14.63213 0.000001 + 166 14.63213 0.000001 + 167 14.63213 0.000001 + 168 14.63213 0.000001 + 169 14.73824 0.000274 + 170 14.73824 0.000274 + 171 14.73824 0.000282 + 172 14.73824 0.000282 + 173 14.98648 0.000001 + 174 14.98648 0.000001 + 175 14.98648 0.000001 + 176 14.98648 0.000001 + 177 15.00894 -0.000410 + 178 15.00894 -0.000410 + 179 15.00894 -0.000422 + 180 15.00894 -0.000422 + 181 15.11359 0.000100 + 182 15.11359 0.000100 + 183 15.11359 0.000069 + 184 15.11359 0.000069 + 185 15.15485 0.000012 + 186 15.15485 0.000012 + 187 15.15485 0.000012 + 188 15.15485 0.000012 + 189 15.15485 0.000013 + 190 15.15485 0.000013 + 191 15.15485 0.000013 + 192 15.15485 0.000013 + 193 15.17793 -0.000538 + 194 15.17793 -0.000538 + 195 15.19539 -0.000000 + 196 15.19539 -0.000002 + 197 15.19539 -0.000002 + 198 15.19539 -0.000000 + 199 15.36146 0.000008 + 200 15.36146 0.000008 + 201 15.36146 0.000008 + 202 15.36146 0.000008 + 203 15.58179 0.001187 + 204 15.58179 0.001187 + 205 15.58179 0.001180 + 206 15.58179 0.001180 + 207 15.63802 -0.000000 + 208 15.63802 -0.000000 + 209 15.63802 -0.000000 + 210 15.63802 -0.000000 + 211 15.73779 -0.000321 + 212 15.73779 -0.000321 + 213 15.73779 -0.000366 + 214 15.73779 -0.000366 + 215 15.79944 0.000022 + 216 15.79944 0.000022 + 217 15.79944 0.000022 + 218 15.79944 0.000022 + 219 15.97007 0.000002 + 220 15.97007 0.000002 + 221 15.97007 0.000002 + 222 15.97007 0.000002 + 223 16.09566 -0.000000 + 224 16.09566 -0.000000 + 225 16.09566 -0.000000 + 226 16.09566 -0.000000 + 227 16.16627 -0.000000 + 228 16.16627 -0.000000 + 229 16.29998 -0.000383 + 230 16.29998 -0.000383 + 231 16.29998 -0.000333 + 232 16.29998 -0.000333 + 233 16.58300 -0.000000 + 234 16.58300 -0.000000 + 235 16.58300 -0.000001 + 236 16.58300 -0.000001 + 237 16.58300 -0.000001 + 238 16.58300 -0.000001 + 239 16.58300 -0.000000 + 240 16.58300 -0.000000 + 241 16.64057 -0.000175 + 242 16.64057 -0.000175 + 243 16.64057 -0.000170 + 244 16.64057 -0.000170 + 245 16.73531 -0.000014 + 246 16.73531 -0.000014 + 247 16.73531 -0.000014 + 248 16.73531 -0.000014 + 249 16.73531 -0.000014 + 250 16.73531 -0.000014 + 251 16.73531 -0.000014 + 252 16.73531 -0.000014 + 253 16.82894 -0.000001 + 254 16.82894 -0.000001 + 255 16.89649 -0.000002 + 256 16.89649 -0.000002 + 257 16.89649 -0.000002 + 258 16.89649 -0.000002 + ------------------ END --------------------- + + Positive Jij = FM coupling + Negative Jij = AFM coupling + + Signs are already flipped according to the spin directions. + Assumed magnetic order (types): 1.0 1.0 1.0 1.0 1.0 1.0 -1.0 -1.0 -1.0 + TO BE CHECKED WHEN THERE ARE SEVERAL L-ORBITALS PER SITE + + +---------------------------- END OF BRIANNA -----------------------------+ + + + TIME: DMFT: 4.282m in, 5.549m added, 9.831m total + ***main: Stop before density. + + TIME: rspt: 0.007m in, 9.824m added, 9.831m total + + Cpulog for DIAGONAL: + Total Cholesky + + .11983 .01485 + diff --git a/data/CrNiP/RSPt/Jij/out-2 b/data/CrNiP/RSPt/Jij/out-2 new file mode 100644 index 0000000..b312746 --- /dev/null +++ b/data/CrNiP/RSPt/Jij/out-2 @@ -0,0 +1,3151 @@ + MPI RSPT + RSPt version number: rspt.6.0102221136 + Git hash of master, current: exported + compiler flags : -O2 -ftz -xHost -Nverbose -Nmkl -Nmpi -mkl=sequential + + MPI Task Configuration + Tasks in k-point parallelization: 100 + Tasks in intra-k-point parallelization: 1 + Total MPI tasks: 100 + FFT Configuration + single-threaded FFTW3 + + + + + RSPT + OUTPUT for : + LABEL + time date host + 18.23 25 Feb 2022 n40 + +c Parameters (para.glo): + integer ncqpar, ntppar, nclpar, nlmpar, nsdpar, nthpar + > , nchpar, norpar, nrppar, nktpar, nttpar, nespar + > , ntlpar, nylpar, optpar, nptpar, ntepar + parameter ( + > ncqpar= N/A + > , ntppar= 9, nclpar= 9 + > , nlmpar= 8, nsdpar= 2 + > , nthpar= 729, nchpar= 153 + > , norpar= 96, nrppar= 543 + > , nktpar= 8000, nttpar= 0 + > , nespar= 2, ntlpar= 3 + > , nylpar= 48, optpar= 5000 + > ) + parameter (nptpar = nrppar + 100, ntepar = ntlpar * nespar) +c fix these + integer nftpar, nprpar, nkwpar, newpar, nutpar + parameter (nftpar=512, nprpar=9, nkwpar=1, newpar=1, nutpar=1) + +readin: DMFT requires that prnt(7) and prnt(8) are set to T + + ntype lm lmwp valence + 9 8 8 111.0 + warpin warpmt pmix + T T 0.050 + fulrel spipol iterations + F T 1 + control variables : + + 1 + 2 + 3 + 4 + 5 + 6 + 7 + FFTFFFTTTFFFFFFFFFFFTFTFFFFFFFFTFFFFTFFFFFFFTFFFFFFFFFFFFFFFTFFFFFTTFFFF + + Exchange-Correlation function ... + Perdew and Wang 1992 + with PBE 96 gradient corrections + + ntl . nes . . . . log(epst) + 3 1 2 1 1 0.0 0.0 -38.000 + tail ( t )**2 ( tR )**2 . ? . . . + 1 -0.2000000 -0.7142129 0.000 0 0 0 1 + 2 -1.1000000 -3.9281707 0.000 0 0 0 1 + 3 -2.0000000 -7.1421286 0.000 0 0 0 1 + + Bravais lattice basis / 1.88972598 ... R(i,j) = R_i(j) + 5.05758865624770 .000000000000010 .000000000000000 + -2.92000017213500 5.84000034427000 .000000000000000 + .000000000000000 .000000000000001 3.51400020715151 + + Reciprocal lattice basis * 1.88972598 / twopi ... G(i,j) = G_i(j) + .197722683272133 .098861341636066 -.000000000000000 + -.000000000000000 .171232866618092 -.000000000000000 + .000000000000000 .000000000000000 .284575965011286 + + unit cell volume: + 103.790632819223 * 1.88972598**3 + 24.7781883897230 * 1.88972598**3 * 4pi/3 + + Procedures: + Diagonalization ... 2 + + Brillouin zone integration ... + + Brillouin zone vectors : 1 point sets + set nkbz iwsum + 1 8000 8000 + + Integration method: + Special points with Fermi smearing ... + kT(mRy) Ecut/kT + 2.000 564.000 + Spin axis ... + x y z + 0.00000000000000 0.00000000000000 0.00000000000000 + alpha beta gamma + 0.00000000000000 0.00000000000000 0.00000000000000 + Field strength Field star Mix Ratio + 0.0000 1 0.100000 + Type Z e Sites Harmonics + 1 28.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0880900 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 2.723071117E-06 543 + G*t/2pi: 1 2 3 + 2.5000000000000E-01 0.0000000000000E+00 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 2 28.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0880900 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 2.723071117E-06 543 + G*t/2pi: 1 2 3 + -2.4999999999990E-01-2.5000000000000E-01 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 3 28.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0880900 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 2.723071117E-06 543 + G*t/2pi: 1 2 3 + 0.0000000000000E+00 2.5000000000000E-01 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 4 24.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0429577 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 3.254078661E-06 535 + G*t/2pi: 1 2 3 + -4.0800000000000E-01 0.0000000000000E+00 5.0000000000000E-01 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 5 24.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0429577 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 3.254078661E-06 535 + G*t/2pi: 1 2 3 + 4.0800000000001E-01 4.0800000000000E-01 5.0000000000000E-01 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 6 24.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0429577 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 3.254078661E-06 535 + G*t/2pi: 1 2 3 + 0.0000000000000E+00-4.0800000000000E-01 5.0000000000000E-01 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 7 15.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 1.9188321 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 4.793339148E-06 517 + G*t/2pi: 1 2 3 + 3.3333333333333E-01-3.3333333333333E-01 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + Valence levels: + e l spin n i + 1 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 8 15.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 1.9188321 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 4.793339148E-06 517 + G*t/2pi: 1 2 3 + -3.3333333333333E-01 3.3333333333333E-01 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + Valence levels: + e l spin n i + 1 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 9 15.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 1.9188321 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 4.793339148E-06 517 + G*t/2pi: 1 2 3 + 0.0000000000000E+00 0.0000000000000E+00-4.9999999999999E-01 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + Valence levels: + e l spin n i + 1 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + + Valence Basis Functions. + Bases MD EV + 96 492 278 + t a l e tail + 1 1 0 1 1 + 1 1 0 1 2 + 1 1 0 1 3 + 1 1 1 1 1 + 1 1 1 1 2 + 1 1 1 1 3 + 1 1 2 1 1 + 1 1 2 1 2 + 1 1 0 2 1 + 1 1 0 2 2 + 1 1 1 2 1 + 1 1 1 2 2 + 2 1 0 1 1 + 2 1 0 1 2 + 2 1 0 1 3 + 2 1 1 1 1 + 2 1 1 1 2 + 2 1 1 1 3 + 2 1 2 1 1 + 2 1 2 1 2 + 2 1 0 2 1 + 2 1 0 2 2 + 2 1 1 2 1 + 2 1 1 2 2 + 3 1 0 1 1 + 3 1 0 1 2 + 3 1 0 1 3 + 3 1 1 1 1 + 3 1 1 1 2 + 3 1 1 1 3 + 3 1 2 1 1 + 3 1 2 1 2 + 3 1 0 2 1 + 3 1 0 2 2 + 3 1 1 2 1 + 3 1 1 2 2 + 4 1 0 1 1 + 4 1 0 1 2 + 4 1 0 1 3 + 4 1 1 1 1 + 4 1 1 1 2 + 4 1 1 1 3 + 4 1 2 1 1 + 4 1 2 1 2 + 4 1 0 2 1 + 4 1 0 2 2 + 4 1 1 2 1 + 4 1 1 2 2 + 5 1 0 1 1 + 5 1 0 1 2 + 5 1 0 1 3 + 5 1 1 1 1 + 5 1 1 1 2 + 5 1 1 1 3 + 5 1 2 1 1 + 5 1 2 1 2 + 5 1 0 2 1 + 5 1 0 2 2 + 5 1 1 2 1 + 5 1 1 2 2 + 6 1 0 1 1 + 6 1 0 1 2 + 6 1 0 1 3 + 6 1 1 1 1 + 6 1 1 1 2 + 6 1 1 1 3 + 6 1 2 1 1 + 6 1 2 1 2 + 6 1 0 2 1 + 6 1 0 2 2 + 6 1 1 2 1 + 6 1 1 2 2 + 7 1 0 1 1 + 7 1 0 1 2 + 7 1 0 1 3 + 7 1 1 1 1 + 7 1 1 1 2 + 7 1 1 1 3 + 7 1 2 1 1 + 7 1 2 1 2 + 8 1 0 1 1 + 8 1 0 1 2 + 8 1 0 1 3 + 8 1 1 1 1 + 8 1 1 1 2 + 8 1 1 1 3 + 8 1 2 1 1 + 8 1 2 1 2 + 9 1 0 1 1 + 9 1 0 1 2 + 9 1 0 1 3 + 9 1 1 1 1 + 9 1 1 1 2 + 9 1 1 1 3 + 9 1 2 1 1 + 9 1 2 1 2 + + unit cell volume: 700.413746856760 + radius of V/N: 2.64854799 + muffin tins interstitial v(I)/vcell + 310.338418161761 390.075328694998 .556921291801504 + FT initialization done + + Shift unit cell vectors. In Wyckof coordinates, : + a dx dy dz + 1 .000000000000000 .000000000000000 .000000000000000 + 2 .000000000000000 .000000000000000 .000000000000000 + 3 .000000000000000 .000000000000000 .000000000000000 + 4 .000000000000000 .000000000000000 .000000000000000 + 5 .000000000000000 .000000000000000 .000000000000000 + 6 .000000000000000 .000000000000000 .000000000000000 + 7 .000000000000000 .000000000000000 .000000000000000 + 8 .000000000000000 .000000000000000 .000000000000000 + 9 .000000000000000 .000000000000000 .000000000000000 + + New unit cell vectors in Wyckoff coordinates: + a x y z + 1 .250000000000000 -.000000000000000 .000000000000000 + 2 -.249999999999900 -.249999999999999 -.000000000000000 + 3 -.000000000000000 .250000000000000 .000000000000000 + 4 -.408000000000000 .000000000000000 .500000000000000 + 5 .408000000000010 .408000000000000 -.500000000000000 + 6 .000000000000000 -.408000000000000 .500000000000000 + 7 .333333333333333 -.333333333333333 .000000000000000 + 8 -.333333333333333 .333333333333333 -.000000000000000 + 9 .000000000000000 .000000000000000 -.499999999999990 + Reciprocal lattice read from gvector + + Reciprocal lattice: + Group: 1 Grid(-Mi:Mi): M = ( 24, 24, 14) + stars vectors max * S_a + 69629 69629 80.434778023968 + TIME: RLGEN: 0.013m in, 0.001m added, 0.014m total + + setchi: this lattice lacks inversion symmetry + cut on interstitial potential: 0.1110223024625E-15 + TIME: SETCHI: 0.014m in, 0.000m added, 0.014m total + + Bravais lattice: + Group: 1 Grid(-Mi:Mi): M = ( 24, 24, 14) + stars vectors max / S_a + 69629 69629 176.73192687591 + TIME: BLGEN: 0.014m in, 0.000m added, 0.014m total + + Nearest neighbors: min_{b+R} |b+R-a|, |b+R-a| < 1.1 (min|R|= 6.6404975) + ta tb d/L 2S/d d(au) d(A) a b + 1 7 2.230186969 .9507597573 4.21444 2.23018 1 7 + 8 2.230186969 .9507597573 4.21444 2.23018 1 8 + 9 2.284436388 .9281816873 4.31695 2.28443 1 9 + 2 2.528794328 .8739103171 4.77872 2.52879 1 2 + 3 2.528794328 .8739103171 4.77872 2.52879 1 3 + 4 2.660108500 .8217922244 5.02687 2.66010 1 4 + 5 2.723459798 .8026762440 5.14659 2.72345 1 5 + 6 2.723459798 .8026762440 5.14659 2.72345 1 6 + 1 3.514000207 .6288956525 6.64049 3.51400 1 1 + 2 8 2.230186969 .9507597573 4.21444 2.23018 2 8 + 7 2.230186969 .9507597573 4.21444 2.23018 2 7 + 9 2.284436388 .9281816873 4.31695 2.28443 2 9 + 1 2.528794328 .8739103171 4.77872 2.52879 2 1 + 3 2.528794328 .8739103171 4.77872 2.52879 2 3 + 5 2.660108500 .8217922244 5.02687 2.66010 2 5 + 6 2.723459798 .8026762440 5.14659 2.72345 2 6 + 4 2.723459798 .8026762440 5.14659 2.72345 2 4 + 2 3.514000207 .6288956525 6.64049 3.51400 2 2 + 3 8 2.230186969 .9507597573 4.21444 2.23018 3 8 + 7 2.230186969 .9507597573 4.21444 2.23018 3 7 + 9 2.284436388 .9281816873 4.31695 2.28443 3 9 + 1 2.528794328 .8739103171 4.77872 2.52879 3 1 + 2 2.528794328 .8739103171 4.77872 2.52879 3 2 + 6 2.660108500 .8217922244 5.02687 2.66010 3 6 + 4 2.723459798 .8026762440 5.14659 2.72345 3 4 + 5 2.723459798 .8026762440 5.14659 2.72345 3 5 + 3 3.514000207 .6288956525 6.64049 3.51400 3 3 + 4 9 2.382720140 .8798721321 4.50268 2.38272 4 9 + 8 2.493562284 .8407606514 4.71214 2.49356 4 8 + 7 2.493562284 .8407606514 4.71214 2.49356 4 7 + 1 2.660108500 .8217922244 5.02687 2.66010 4 1 + 3 2.723459798 .8026762440 5.14659 2.72345 4 3 + 2 2.723459798 .8026762440 5.14659 2.72345 4 2 + 5 3.064703982 .7055081084 5.79145 3.06470 4 5 + 6 3.064703982 .7055081084 5.79145 3.06470 4 6 + 4 3.514000207 .6153026130 6.64049 3.51400 4 4 + 5 9 2.382720140 .8798721321 4.50268 2.38272 5 9 + 8 2.493562284 .8407606514 4.71214 2.49356 5 8 + 7 2.493562284 .8407606514 4.71214 2.49356 5 7 + 2 2.660108500 .8217922244 5.02687 2.66010 5 2 + 1 2.723459798 .8026762440 5.14659 2.72345 5 1 + 3 2.723459798 .8026762440 5.14659 2.72345 5 3 + 6 3.064703982 .7055081084 5.79145 3.06470 5 6 + 4 3.064703982 .7055081084 5.79145 3.06470 5 4 + 5 3.514000207 .6153026130 6.64049 3.51400 5 5 + 6 9 2.382720140 .8798721321 4.50268 2.38272 6 9 + 7 2.493562284 .8407606514 4.71214 2.49356 6 7 + 8 2.493562284 .8407606514 4.71214 2.49356 6 8 + 3 2.660108500 .8217922244 5.02687 2.66010 6 3 + 2 2.723459798 .8026762440 5.14659 2.72345 6 2 + 1 2.723459798 .8026762440 5.14659 2.72345 6 1 + 5 3.064703982 .7055081084 5.79145 3.06470 6 5 + 4 3.064703982 .7055081084 5.79145 3.06470 6 4 + 6 3.514000207 .6153026130 6.64049 3.51400 6 6 + 7 1 2.230186969 .9507597573 4.21444 2.23018 7 1 + 3 2.230186969 .9507597573 4.21444 2.23018 7 3 + 2 2.230186969 .9507597573 4.21444 2.23018 7 2 + 6 2.493562284 .8407606514 4.71214 2.49356 7 6 + 4 2.493562284 .8407606514 4.71214 2.49356 7 4 + 5 2.493562284 .8407606514 4.71214 2.49356 7 5 + 8 3.371725770 .6023041994 6.37163 3.37172 7 8 + 7 3.514000207 .5779181762 6.64049 3.51400 7 7 + 9 3.802049978 .5341341125 7.18483 3.80204 7 9 + 8 2 2.230186969 .9507597573 4.21444 2.23018 8 2 + 3 2.230186969 .9507597573 4.21444 2.23018 8 3 + 1 2.230186969 .9507597573 4.21444 2.23018 8 1 + 5 2.493562284 .8407606514 4.71214 2.49356 8 5 + 4 2.493562284 .8407606514 4.71214 2.49356 8 4 + 6 2.493562284 .8407606514 4.71214 2.49356 8 6 + 7 3.371725770 .6023041994 6.37163 3.37172 8 7 + 8 3.514000207 .5779181762 6.64049 3.51400 8 8 + 9 3.802049978 .5341341125 7.18483 3.80204 8 9 + 9 2 2.284436388 .9281816873 4.31695 2.28443 9 2 + 1 2.284436388 .9281816873 4.31695 2.28443 9 1 + 3 2.284436388 .9281816873 4.31695 2.28443 9 3 + 4 2.382720140 .8798721321 4.50268 2.38272 9 4 + 6 2.382720140 .8798721321 4.50268 2.38272 9 6 + 5 2.382720140 .8798721321 4.50268 2.38272 9 5 + 9 3.514000207 .5779181762 6.64049 3.51400 9 9 + 7 3.802049978 .5341341125 7.18483 3.80204 9 7 + 8 3.802049978 .5341341125 7.18483 3.80204 9 8 + TIME: COUNTN: 0.014m in, 0.000m added, 0.014m total + TIME: ORDINSTEP: 0.014m in, 0.001m added, 0.015m total + TIME: INIT_GAUNT: 0.015m in, 0.000m added, 0.015m total + Readpot: + 2 spins in the input potential + 81 harmonics in the input potential for type 1 + 81 harmonics in the input potential for type 2 + 81 harmonics in the input potential for type 3 + 81 harmonics in the input potential for type 4 + 81 harmonics in the input potential for type 5 + 81 harmonics in the input potential for type 6 + 81 harmonics in the input potential for type 7 + 81 harmonics in the input potential for type 8 + 81 harmonics in the input potential for type 9 + 69629 stars in the input potential + TIME: GETPOT: 0.015m in, 0.012m added, 0.026m total + TIME: GETEP: 0.026m in, 0.000m added, 0.026m total + + Muffin tin energies + + type smt nmt sws nws + 1 2.0880900 543 2.0880900 543 + spin Q xl vinf + 1 0.0000000 0.4356986 0.0644291 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222423661 .222423661 .990349978 -1.00000000 2.93980142 -6.35259542 + 3 -6.75909494 -6.75909494 -6.72950085 -6.35259542 -6.72950085 -6.35259542 + 1 4 .387727083 1.16487528 2.03762474 -1.09457862 3.82034706 -5.19611593 + 3 -3.93386935 -3.89715313 -3.82032444 -5.19611593 -3.82032444 -5.19611593 + 2 3 -.686884749 .372877254 .678881240 -1.87032269 + 3 4 -.039149148 3.85664857 4.97353047 -1.36874243 + 4 5 .170802803 6.67509346 8.08631150 -1.43227474 + 5 6 .329436669 9.92361889 11.5947857 -1.50332942 + 6 7 .466896757 13.6487755 15.5705986 -1.57431894 + 7 8 .593307714 17.8610829 20.0307118 -1.64381657 + 8 9 .713210242 22.5631595 24.9802481 -1.71150735 + spin Q xl vinf + 2 0.0000000 0.4436125 0.0977715 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222646798 .222646798 .989525914 -1.00000000 2.93774311 -6.36390698 + 3 -6.77324523 -6.77324523 -6.74381369 -6.36390698 -6.74381369 -6.36390698 + 1 4 .388214540 1.16478908 2.03698860 -1.09513299 3.82038493 -5.21037906 + 3 -3.94683690 -3.91046213 -3.83411510 -5.21037906 -3.83411510 -5.21037906 + 2 3 -.687836048 .364219188 .668947862 -1.88894404 + 3 4 -.034467315 3.85811386 4.97423248 -1.36986910 + 4 5 .176811932 6.67783693 8.08853144 -1.43308412 + 5 6 .336373204 9.92714342 11.5978892 -1.50399672 + 6 7 .474551032 13.6528881 15.5743504 -1.57489595 + 7 8 .601541586 17.8656754 20.0349836 -1.64432786 + 8 9 .721923855 22.5681605 24.9849576 -1.71196738 + + type smt nmt sws nws + 2 2.0880900 543 2.0880900 543 + spin Q xl vinf + 1 0.0000000 0.4356824 0.0644762 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222512133 .222512133 .990436162 -1.00000000 2.93988536 -6.35264229 + 3 -6.75912171 -6.75912171 -6.72952921 -6.35264229 -6.72952921 -6.35264229 + 1 4 .387808541 1.16495762 2.03770641 -1.09457882 3.82043642 -5.19617264 + 3 -3.93388351 -3.89717008 -3.82034599 -5.19617264 -3.82034599 -5.19617264 + 2 3 -.686809334 .372903813 .678891098 -1.87038278 + 3 4 -.039047952 3.85674679 4.97362498 -1.36874175 + 4 5 .170904003 6.67519574 8.08641219 -1.43227374 + 5 6 .329536903 9.92372248 11.5948885 -1.50332839 + 6 7 .466995869 13.6488795 15.5707023 -1.57431794 + 7 8 .593405751 17.8611869 20.0308157 -1.64381562 + 8 9 .713307308 22.5632634 24.9803521 -1.71150645 + spin Q xl vinf + 2 0.0000000 0.4436086 0.0978699 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222721674 .222721674 .989595260 -1.00000000 2.93780598 -6.36398810 + 3 -6.77333429 -6.77333429 -6.74390489 -6.36398810 -6.74390489 -6.36398810 + 1 4 .388282867 1.16485659 2.03705364 -1.09513470 3.82045936 -5.21047872 + 3 -3.94690926 -3.91053841 -3.83419765 -5.21047872 -3.83419765 -5.21047872 + 2 3 -.687778806 .364201864 .668908985 -1.88906311 + 3 4 -.034365802 3.85820281 4.97431505 -1.36987138 + 4 5 .176917308 6.67793395 8.08862502 -1.43308519 + 5 6 .336480217 9.92724414 11.5979876 -1.50399736 + 6 7 .474658882 13.6529911 15.5744517 -1.57489637 + 7 8 .601649903 17.8657797 20.0350868 -1.64432816 + 8 9 .722032448 22.5682659 24.9850620 -1.71196759 + + type smt nmt sws nws + 3 2.0880900 543 2.0880900 543 + spin Q xl vinf + 1 0.0000000 0.4356985 0.0644286 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222423658 .222423658 .990349976 -1.00000000 2.93980141 -6.35259539 + 3 -6.75909494 -6.75909494 -6.72950085 -6.35259539 -6.72950085 -6.35259539 + 1 4 .387727079 1.16487528 2.03762474 -1.09457862 3.82034705 -5.19611590 + 3 -3.93386935 -3.89715313 -3.82032444 -5.19611590 -3.82032444 -5.19611590 + 2 3 -.686884753 .372877254 .678881235 -1.87032264 + 3 4 -.039149154 3.85664857 4.97353046 -1.36874243 + 4 5 .170802795 6.67509345 8.08631150 -1.43227474 + 5 6 .329436659 9.92361889 11.5947857 -1.50332942 + 6 7 .466896745 13.6487755 15.5705986 -1.57431894 + 7 8 .593307700 17.8610828 20.0307118 -1.64381657 + 8 9 .713210227 22.5631595 24.9802481 -1.71150734 + spin Q xl vinf + 2 0.0000000 0.4436124 0.0977712 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222646796 .222646796 .989525913 -1.00000000 2.93774310 -6.36390696 + 3 -6.77324523 -6.77324523 -6.74381368 -6.36390696 -6.74381368 -6.36390696 + 1 4 .388214537 1.16478907 2.03698859 -1.09513298 3.82038492 -5.21037904 + 3 -3.94683690 -3.91046213 -3.83411510 -5.21037904 -3.83411510 -5.21037904 + 2 3 -.687836051 .364219188 .668947859 -1.88894401 + 3 4 -.034467320 3.85811385 4.97423248 -1.36986909 + 4 5 .176811925 6.67783693 8.08853144 -1.43308412 + 5 6 .336373196 9.92714342 11.5978892 -1.50399672 + 6 7 .474551022 13.6528881 15.5743504 -1.57489594 + 7 8 .601541574 17.8656754 20.0349836 -1.64432786 + 8 9 .721923843 22.5681605 24.9849576 -1.71196738 + + type smt nmt sws nws + 4 2.0429577 535 2.0429577 535 + spin Q xl vinf + 1 0.0000000 0.4892096 0.2370668 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .997724994 .997724994 1.85774176 -1.00000000 3.91052870 -5.15790189 + 3 -4.42953858 -4.42953858 -4.26621976 -5.15790189 -4.26621976 -5.15790189 + 1 4 1.31145283 2.06781426 2.96147310 -1.07205920 4.65333017 -4.17510073 + 3 -2.61644358 -2.45433771 -2.16675701 -4.17510073 -2.16675701 -4.17510073 + 2 3 -.830393174 .464952024 .923600241 -1.75474475 + 3 4 -.159825164 3.81400667 4.94971278 -1.39442360 + 4 5 .096562531 6.80235450 8.25447571 -1.44890267 + 5 6 .285230096 10.2222624 11.9507881 -1.51608119 + 6 7 .444986171 14.1322872 16.1255971 -1.58477214 + 7 8 .589152457 18.5468952 20.8010496 -1.65269536 + 8 9 .723834919 23.4703847 25.9844733 -1.71921942 + spin Q xl vinf + 2 0.0000000 0.5009011 0.1123147 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .845737820 .845737820 1.70612043 -1.00000000 3.75956390 -5.16473321 + 3 -4.60294217 -4.60294217 -4.44154191 -5.16473321 -4.44154191 -5.16473321 + 1 4 1.15453460 1.91303399 2.80793334 -1.07188280 4.50311517 -4.18285368 + 3 -2.78407701 -2.62419830 -2.34007426 -4.18285368 -2.34007426 -4.18285368 + 2 3 -.983956220 .301032883 .754163595 -1.75936137 + 3 4 -.307836794 3.66557467 4.79916225 -1.39336601 + 4 5 -.052180352 6.65600249 8.10711245 -1.44785182 + 5 6 .135182512 10.0766333 11.8046976 -1.51508054 + 6 7 .293551558 13.9868604 15.9800631 -1.58382800 + 7 8 .436402463 18.4013930 20.6556904 -1.65180864 + 8 9 .569893938 23.3246421 25.8390577 -1.71838886 + + type smt nmt sws nws + 5 2.0429577 535 2.0429577 535 + spin Q xl vinf + 1 0.0000000 0.4893231 0.2372634 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .997541815 .997541815 1.85755919 -1.00000000 3.91034534 -5.15786347 + 3 -4.42962481 -4.42962481 -4.26629618 -5.15786347 -4.26629618 -5.15786347 + 1 4 1.31129304 2.06764648 2.96130184 -1.07205960 4.65314523 -4.17505647 + 3 -2.61655912 -2.45444188 -2.16684375 -4.17505647 -2.16684375 -4.17505647 + 2 3 -.830582532 .464810296 .923483483 -1.75472324 + 3 4 -.160043468 3.81379817 4.94951487 -1.39442787 + 4 5 .096342568 6.80213714 8.25426559 -1.44890687 + 5 6 .285011275 10.2220410 11.9505724 -1.51608522 + 6 7 .444769535 14.1320635 16.1253782 -1.58477599 + 7 8 .588938441 18.5466701 20.8008286 -1.65269905 + 8 9 .723623676 23.4701588 25.9842509 -1.71922296 + spin Q xl vinf + 2 0.0000000 0.5009062 0.1121560 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .845572564 .845572564 1.70595467 -1.00000000 3.75938852 -5.16467915 + 3 -4.60301855 -4.60301855 -4.44160913 -5.16467915 -4.44160913 -5.16467915 + 1 4 1.15439279 1.91288404 2.80777847 -1.07188237 4.50293650 -4.18278896 + 3 -2.78418147 -2.62429217 -2.34015227 -4.18278896 -2.34015227 -4.18278896 + 2 3 -.984128906 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7 .444986167 14.1322872 16.1255971 -1.58477214 + 7 8 .589152452 18.5468952 20.8010496 -1.65269536 + 8 9 .723834914 23.4703847 25.9844733 -1.71921942 + spin Q xl vinf + 2 0.0000000 0.5009011 0.1123147 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .845737820 .845737820 1.70612043 -1.00000000 3.75956390 -5.16473321 + 3 -4.60294217 -4.60294217 -4.44154191 -5.16473321 -4.44154191 -5.16473321 + 1 4 1.15453460 1.91303399 2.80793334 -1.07188280 4.50311517 -4.18285368 + 3 -2.78407701 -2.62419830 -2.34007426 -4.18285368 -2.34007426 -4.18285368 + 2 3 -.983956221 .301032882 .754163594 -1.75936137 + 3 4 -.307836795 3.66557467 4.79916225 -1.39336601 + 4 5 -.052180353 6.65600249 8.10711245 -1.44785182 + 5 6 .135182511 10.0766333 11.8046976 -1.51508054 + 6 7 .293551557 13.9868604 15.9800631 -1.58382800 + 7 8 .436402462 18.4013930 20.6556904 -1.65180864 + 8 9 .569893937 23.3246421 25.8390577 -1.71838886 + + type smt nmt sws nws + 7 1.9188321 517 1.9188321 517 + spin Q xl vinf + 1 0.0000000 0.6309522 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in, 0.001m added, 0.032m total + + splitting parameters for structure functions. + nstgm gcut nstrm rcut lmx t2 eta + 440 3.3290908 440 29.2054763 10 -0.2000000 0.2188720 + -1.1000000 0.2147439 + -2.0000000 0.2133636 + EIGEN: Allocating arrays for the diagonalization. + EIGEN: Starting the k-point loop. + TIME: EIGEN: 0.032m in, 4.203m added, 4.235m total + + Cpulog for EIGEN: + FC+VI FC junk STRC O+T Int + 1.9287 .00116 .12273 .02947 + O+H Mt Diag + 1.9507 .11474 .02143 + + Electron entropy + T = 315.786772 K + S/k = .618913322 + N = 110.999999 + + Eigenvalue sum: -138.505132477504 + fermi energy = 8.9821521952892E-01 + D(ef) = 9.2405419213910E+01 + eigenvalues within 1127.99999 mRy of E Fermi ...496150 + + TIME: FERMI: 4.235m in, 0.010m added, 4.245m total + TIME: EIGEN0: 0.032m in, 4.213m added, 4.245m total + + + +---------------------------- BRIANNA --------------------------------+ + + *********************************************** + Initialization of the DMFT code + *********************************************** + + Readin: Setting the temperature to 2.000000000000000E-003 + Readin: Info: Since nmats_tail < 1 the dynamical part of the asymptotics can not be calculated. + Readin: The self-energies should be converged and checked before the Jij calcul + ation. + Readin: Skipping the DMFT loop (maxiter = 0, maxsolveriter = 0) + + *********************************************** + Formated and processed input data + *********************************************** + matsubara + 1200 60 60 0 ! nmats nmats_head nmats_log nmats_tail + + energymesh + 1001 -1.00 1.00 0.010 ! nemesh emin emax eim + + inputoutput + F F ! readsig csc + + convergency + 1.00E-06 1.00E-04 0 0 ! ndelta sigma_acc maxiter maxsolveriter + + projection + 1 ! basis_type + + verbose + UppASD + + mixing + 3 0.15000 0.01000 ! mix_method max_slope sigdiff_factor + + cluster + 9 ! ntot [eV] [UJ] [Cf] + 1 2 1 1 0 ! id + 2 2 1 1 0 ! id + 3 2 1 1 0 ! id + 4 2 1 1 0 ! id + 5 2 1 1 0 ! id + 6 2 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0.00000000040 -0.00000000000 0.00000000040 -0.00000000000 0.00000000000 + + *********************************************** + ID 0102010100-obs Spherically averaged Coloumb parameters + *********************************************** + + Setting sigma=0! + Jij: The chemical potential is taken from the LDA calculation. + + Index of cluster, used for the Jij projection: 1 + + Start calculating Lichtenstein's formula. + + INFO: Localised basis will be constructed using projections of BRIANNA + You have chosen MTH projection + + The following chemical potential will be used: 0.898215 + + List of neighbours will be generated automatically + Radius of cluster to look for neighbours [in a] : 9.0000 + Maximal translations in each direction 3 3 4 + Total number of generated neighbours: 258 + INFO: UppASD outfile (jfile) will be produced + Number of generated inequivalent neighbours: 258 + + + ----- Exchange parameters: initialisation ----- + Structural information: + Central 2 (type 2) at -2.38936 -1.37950 -0.00000 + Neighbor 8 (type 8) at -3.18582 -5.51800 -0.00000 ; dist: 4.2144 a.u. (d/a= 2.2302 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -0.00000 -0.00000 ; dist: 4.2144 a.u. (d/a= 2.2302 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 0.00000 -3.32025 ; dist: 4.3170 a.u. (d/a= 2.2844 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 0.00000 3.32025 ; dist: 4.3170 a.u. (d/a= 2.2844 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -1.37950 0.00000 ; dist: 4.7787 a.u. (d/a= 2.5288 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 2.75900 0.00000 ; dist: 4.7787 a.u. (d/a= 2.5288 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 -3.26666 -3.32025 ; dist: 5.0269 a.u. (d/a= 2.6601 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 -3.26666 3.32025 ; dist: 5.0269 a.u. (d/a= 2.6601 )[ 1 ] + Neighbor 6 (type 6) at -0.00000 -4.50269 -3.32025 ; dist: 5.1466 a.u. (d/a= 2.7235 )[ 1 ] + Neighbor 6 (type 6) at -0.00000 -4.50269 3.32025 ; dist: 5.1466 a.u. (d/a= 2.7235 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 2.25134 -3.32025 ; dist: 5.1466 a.u. (d/a= 2.7235 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 2.25134 3.32025 ; dist: 5.1466 a.u. (d/a= 2.7235 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -1.37950 -6.64050 ; dist: 6.6405 a.u. (d/a= 3.5140 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -1.37950 6.64050 ; dist: 6.6405 a.u. (d/a= 3.5140 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 -5.51800 -0.00000 ; dist: 6.9433 a.u. (d/a= 3.6743 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 5.51800 0.00000 ; dist: 6.9433 a.u. (d/a= 3.6743 )[ 1 ] + Neighbor 3 (type 3) at -0.00000 -8.27700 -0.00000 ; dist: 7.2996 a.u. (d/a= 3.8628 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 -6.89750 -0.00000 ; dist: 7.2996 a.u. (d/a= 3.8628 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 -2.75900 -0.00000 ; dist: 7.2996 a.u. (d/a= 3.8628 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 4.13850 0.00000 ; dist: 7.2996 a.u. (d/a= 3.8628 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 -5.51800 -6.64050 ; dist: 7.8650 a.u. (d/a= 4.1620 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 -5.51800 6.64050 ; dist: 7.8650 a.u. (d/a= 4.1620 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -0.00000 -6.64050 ; dist: 7.8650 a.u. (d/a= 4.1620 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -0.00000 6.64050 ; dist: 7.8650 a.u. (d/a= 4.1620 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 2.25134 -3.32025 ; dist: 7.9847 a.u. (d/a= 4.2253 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 2.25134 3.32025 ; dist: 7.9847 a.u. (d/a= 4.2253 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -1.37950 -6.64050 ; dist: 8.1812 a.u. (d/a= 4.3293 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -1.37950 6.64050 ; dist: 8.1812 a.u. (d/a= 4.3293 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 2.75900 -6.64050 ; dist: 8.1812 a.u. (d/a= 4.3293 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 2.75900 6.64050 ; dist: 8.1812 a.u. (d/a= 4.3293 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 -8.78466 3.32025 ; dist: 8.2547 a.u. (d/a= 4.3682 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 -8.78466 -3.32025 ; dist: 8.2547 a.u. (d/a= 4.3682 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 1.01531 3.32025 ; dist: 8.2547 a.u. (d/a= 4.3682 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 1.01531 -3.32025 ; dist: 8.2547 a.u. (d/a= 4.3682 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 0.00000 0.00000 ; dist: 8.8689 a.u. (d/a= 4.6932 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 5.51800 0.00000 ; dist: 8.8689 a.u. (d/a= 4.6932 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -3.26666 -3.32025 ; dist: 8.9076 a.u. (d/a= 4.7137 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -3.26666 3.32025 ; dist: 8.9076 a.u. (d/a= 4.7137 )[ 1 ] + Neighbor 6 (type 6) at 0.00000 6.53331 -3.32025 ; dist: 8.9076 a.u. (d/a= 4.7137 )[ 1 ] + Neighbor 6 (type 6) at 0.00000 6.53331 3.32025 ; dist: 8.9076 a.u. (d/a= 4.7137 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 -5.51800 -3.32025 ; dist: 8.9181 a.u. (d/a= 4.7193 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 -5.51800 3.32025 ; dist: 8.9181 a.u. (d/a= 4.7193 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 -5.51800 -6.64050 ; dist: 9.6076 a.u. (d/a= 5.0841 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 -5.51800 6.64050 ; dist: 9.6076 a.u. (d/a= 5.0841 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 5.51800 -6.64050 ; dist: 9.6076 a.u. (d/a= 5.0841 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 5.51800 6.64050 ; dist: 9.6076 a.u. (d/a= 5.0841 )[ 1 ] + Neighbor 3 (type 3) at -0.00000 -8.27700 -6.64050 ; dist: 9.8682 a.u. (d/a= 5.2220 )[ 1 ] + Neighbor 3 (type 3) at -0.00000 -8.27700 6.64050 ; dist: 9.8682 a.u. (d/a= 5.2220 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 -6.89750 6.64050 ; dist: 9.8682 a.u. (d/a= 5.2220 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 -6.89750 -6.64050 ; dist: 9.8682 a.u. (d/a= 5.2220 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 -2.75900 -6.64050 ; dist: 9.8682 a.u. (d/a= 5.2220 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 -2.75900 6.64050 ; dist: 9.8682 a.u. (d/a= 5.2220 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 4.13850 -6.64050 ; dist: 9.8682 a.u. (d/a= 5.2220 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 4.13850 6.64050 ; dist: 9.8682 a.u. (d/a= 5.2220 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 -8.78466 -3.32025 ; dist: 10.2669 a.u. (d/a= 5.4330 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 -8.78466 3.32025 ; dist: 10.2669 a.u. (d/a= 5.4330 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 7.76934 -3.32025 ; dist: 10.2669 a.u. (d/a= 5.4330 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 7.76934 3.32025 ; dist: 10.2669 a.u. (d/a= 5.4330 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 0.00000 -9.96075 ; dist: 10.3358 a.u. (d/a= 5.4695 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 0.00000 9.96075 ; dist: 10.3358 a.u. (d/a= 5.4695 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -11.03600 -0.00000 ; dist: 10.4454 a.u. (d/a= 5.5275 )[ 1 ] + Neighbor 8 (type 8) at -12.74328 -0.00000 -0.00000 ; dist: 10.4454 a.u. (d/a= 5.5275 )[ 1 ] + Neighbor 9 (type 9) at -0.00000 -11.03600 -3.32025 ; dist: 10.4872 a.u. (d/a= 5.5496 )[ 1 ] + Neighbor 9 (type 9) at -0.00000 -11.03600 3.32025 ; dist: 10.4872 a.u. (d/a= 5.5496 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 5.51800 -3.32025 ; dist: 10.4872 a.u. (d/a= 5.5496 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 5.51800 3.32025 ; dist: 10.4872 a.u. (d/a= 5.5496 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 -3.26666 -9.96075 ; dist: 10.6518 a.u. (d/a= 5.6367 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 -3.26666 9.96075 ; dist: 10.6518 a.u. (d/a= 5.6367 )[ 1 ] + Neighbor 6 (type 6) at -0.00000 -4.50269 9.96075 ; dist: 10.7089 a.u. (d/a= 5.6669 )[ 1 ] + Neighbor 6 (type 6) at -0.00000 -4.50269 -9.96075 ; dist: 10.7089 a.u. (d/a= 5.6669 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 2.25134 -9.96075 ; dist: 10.7089 a.u. (d/a= 5.6669 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 2.25134 9.96075 ; dist: 10.7089 a.u. (d/a= 5.6669 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -12.41550 -0.00000 ; dist: 11.0360 a.u. (d/a= 5.8400 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 9.65650 0.00000 ; dist: 11.0360 a.u. (d/a= 5.8400 )[ 1 ] + Neighbor 2 (type 2) at -11.94682 4.13850 -0.00000 ; dist: 11.0360 a.u. (d/a= 5.8400 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 -6.89750 -0.00000 ; dist: 11.0360 a.u. (d/a= 5.8400 )[ 1 ] + Neighbor 2 (type 2) at -11.94682 -6.89750 -0.00000 ; dist: 11.0360 a.u. (d/a= 5.8400 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 4.13850 0.00000 ; dist: 11.0360 a.u. (d/a= 5.8400 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 0.00000 -6.64050 ; dist: 11.0795 a.u. (d/a= 5.8630 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 0.00000 6.64050 ; dist: 11.0795 a.u. (d/a= 5.8630 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 5.51800 -6.64050 ; dist: 11.0795 a.u. (d/a= 5.8630 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 5.51800 6.64050 ; dist: 11.0795 a.u. (d/a= 5.8630 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 -10.02069 3.32025 ; dist: 11.7079 a.u. (d/a= 6.1956 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 -10.02069 -3.32025 ; dist: 11.7079 a.u. (d/a= 6.1956 )[ 1 ] + Neighbor 4 (type 4) at -13.45690 -3.26666 -3.32025 ; dist: 11.7079 a.u. (d/a= 6.1956 )[ 1 ] + Neighbor 4 (type 4) at -13.45690 -3.26666 3.32025 ; dist: 11.7079 a.u. (d/a= 6.1956 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 -2.75900 0.00000 ; dist: 12.0262 a.u. (d/a= 6.3640 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -12.41550 -0.00000 ; dist: 12.0262 a.u. (d/a= 6.3640 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 9.65650 0.00000 ; dist: 12.0262 a.u. (d/a= 6.3640 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 8.27700 0.00000 ; dist: 12.0262 a.u. (d/a= 6.3640 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 2.25134 -9.96075 ; dist: 12.3267 a.u. (d/a= 6.5230 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 2.25134 9.96075 ; dist: 12.3267 a.u. (d/a= 6.5230 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -11.03600 6.64050 ; dist: 12.3775 a.u. (d/a= 6.5499 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -11.03600 -6.64050 ; dist: 12.3775 a.u. (d/a= 6.5499 )[ 1 ] + Neighbor 8 (type 8) at -12.74328 -0.00000 -6.64050 ; dist: 12.3775 a.u. (d/a= 6.5499 )[ 1 ] + Neighbor 8 (type 8) at -12.74328 -0.00000 6.64050 ; dist: 12.3775 a.u. (d/a= 6.5499 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 -8.78466 9.96075 ; dist: 12.5033 a.u. (d/a= 6.6165 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 -8.78466 -9.96075 ; dist: 12.5033 a.u. (d/a= 6.6165 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 1.01531 -9.96075 ; dist: 12.5033 a.u. (d/a= 6.6165 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 1.01531 9.96075 ; dist: 12.5033 a.u. (d/a= 6.6165 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 1.01531 -3.32025 ; dist: 12.6288 a.u. (d/a= 6.6829 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 1.01531 3.32025 ; dist: 12.6288 a.u. (d/a= 6.6829 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 7.76934 -3.32025 ; dist: 12.6288 a.u. (d/a= 6.6829 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 7.76934 3.32025 ; dist: 12.6288 a.u. (d/a= 6.6829 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -12.41550 6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 9.65650 -6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -12.41550 -6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 9.65650 6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 2 (type 2) at -11.94682 4.13850 -6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 2 (type 2) at -11.94682 4.13850 6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 -6.89750 -6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 -6.89750 6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 2 (type 2) at -11.94682 -6.89750 -6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 2 (type 2) at -11.94682 -6.89750 6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 4.13850 -6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 4.13850 6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -3.26666 -9.96075 ; dist: 12.9437 a.u. (d/a= 6.8495 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -3.26666 9.96075 ; dist: 12.9437 a.u. (d/a= 6.8495 )[ 1 ] + Neighbor 6 (type 6) at 0.00000 6.53331 -9.96075 ; dist: 12.9437 a.u. (d/a= 6.8495 )[ 1 ] + Neighbor 6 (type 6) at 0.00000 6.53331 9.96075 ; dist: 12.9437 a.u. (d/a= 6.8495 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 -5.51800 -9.96075 ; dist: 12.9509 a.u. (d/a= 6.8533 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 -5.51800 9.96075 ; dist: 12.9509 a.u. (d/a= 6.8533 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 -11.03600 -0.00000 ; dist: 13.0385 a.u. (d/a= 6.8997 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 11.03600 0.00000 ; dist: 13.0385 a.u. (d/a= 6.8997 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 -5.51800 -3.32025 ; dist: 13.0720 a.u. (d/a= 6.9174 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 -5.51800 3.32025 ; dist: 13.0720 a.u. (d/a= 6.9174 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 11.03600 -3.32025 ; dist: 13.0720 a.u. (d/a= 6.9174 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 11.03600 3.32025 ; dist: 13.0720 a.u. (d/a= 6.9174 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -1.37950 -13.28099 ; dist: 13.2810 a.u. (d/a= 7.0280 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -1.37950 13.28099 ; dist: 13.2810 a.u. (d/a= 7.0280 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 -14.30266 -3.32025 ; dist: 13.7374 a.u. (d/a= 7.2695 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 -14.30266 3.32025 ; dist: 13.7374 a.u. (d/a= 7.2695 )[ 1 ] + Neighbor 5 (type 5) at -15.21547 2.25134 -3.32025 ; dist: 13.7374 a.u. (d/a= 7.2695 )[ 1 ] + Neighbor 5 (type 5) at -15.21547 2.25134 3.32025 ; dist: 13.7374 a.u. (d/a= 7.2695 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 -2.75900 -6.64050 ; dist: 13.7377 a.u. (d/a= 7.2697 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 -2.75900 6.64050 ; dist: 13.7377 a.u. (d/a= 7.2697 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -12.41550 6.64050 ; dist: 13.7377 a.u. (d/a= 7.2697 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -12.41550 -6.64050 ; dist: 13.7377 a.u. (d/a= 7.2697 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 9.65650 -6.64050 ; dist: 13.7377 a.u. (d/a= 7.2697 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 9.65650 6.64050 ; dist: 13.7377 a.u. (d/a= 7.2697 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 8.27700 -6.64050 ; dist: 13.7377 a.u. (d/a= 7.2697 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 8.27700 6.64050 ; dist: 13.7377 a.u. (d/a= 7.2697 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 -8.78466 -9.96075 ; dist: 13.9141 a.u. (d/a= 7.3630 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 -8.78466 9.96075 ; dist: 13.9141 a.u. (d/a= 7.3630 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 7.76934 -9.96075 ; dist: 13.9141 a.u. (d/a= 7.3630 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 7.76934 9.96075 ; dist: 13.9141 a.u. (d/a= 7.3630 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 -5.51800 13.28099 ; dist: 13.9336 a.u. (d/a= 7.3734 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 -5.51800 -13.28099 ; dist: 13.9336 a.u. (d/a= 7.3734 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -0.00000 -13.28099 ; dist: 13.9336 a.u. (d/a= 7.3734 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -0.00000 13.28099 ; dist: 13.9336 a.u. (d/a= 7.3734 )[ 1 ] + Neighbor 9 (type 9) at -0.00000 -11.03600 -9.96075 ; dist: 14.0774 a.u. (d/a= 7.4494 )[ 1 ] + Neighbor 9 (type 9) at -0.00000 -11.03600 9.96075 ; dist: 14.0774 a.u. (d/a= 7.4494 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 5.51800 -9.96075 ; dist: 14.0774 a.u. (d/a= 7.4494 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 5.51800 9.96075 ; dist: 14.0774 a.u. (d/a= 7.4494 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -1.37950 -13.28099 ; dist: 14.1146 a.u. (d/a= 7.4691 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -1.37950 13.28099 ; dist: 14.1146 a.u. (d/a= 7.4691 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 2.75900 -13.28099 ; dist: 14.1146 a.u. (d/a= 7.4691 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 2.75900 13.28099 ; dist: 14.1146 a.u. (d/a= 7.4691 )[ 1 ] + Neighbor 8 (type 8) at -12.74328 -11.03600 -0.00000 ; dist: 14.1581 a.u. (d/a= 7.4921 )[ 1 ] + Neighbor 7 (type 7) at -15.92909 -5.51800 -0.00000 ; dist: 14.1581 a.u. (d/a= 7.4921 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 5.51800 -3.32025 ; dist: 14.1889 a.u. (d/a= 7.5085 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 5.51800 3.32025 ; dist: 14.1889 a.u. (d/a= 7.5085 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 -13.79500 -0.00000 ; dist: 14.3362 a.u. (d/a= 7.5864 )[ 1 ] + Neighbor 1 (type 1) at -16.72555 -1.37950 -0.00000 ; dist: 14.3362 a.u. (d/a= 7.5864 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 -11.03600 -6.64050 ; dist: 14.6321 a.u. (d/a= 7.7430 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 -11.03600 6.64050 ; dist: 14.6321 a.u. (d/a= 7.7430 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 11.03600 -6.64050 ; dist: 14.6321 a.u. (d/a= 7.7430 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 11.03600 6.64050 ; dist: 14.6321 a.u. (d/a= 7.7430 )[ 1 ] + Neighbor 6 (type 6) at -0.00000 -15.53869 -3.32025 ; dist: 14.7382 a.u. (d/a= 7.7991 )[ 1 ] + Neighbor 6 (type 6) at -0.00000 -15.53869 3.32025 ; dist: 14.7382 a.u. (d/a= 7.7991 )[ 1 ] + Neighbor 4 (type 4) at -13.45690 7.76934 -3.32025 ; dist: 14.7382 a.u. (d/a= 7.7991 )[ 1 ] + Neighbor 4 (type 4) at -13.45690 7.76934 3.32025 ; dist: 14.7382 a.u. (d/a= 7.7991 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 -5.51800 -13.28099 ; dist: 14.9865 a.u. (d/a= 7.9305 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 -5.51800 13.28099 ; dist: 14.9865 a.u. (d/a= 7.9305 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 5.51800 -13.28099 ; dist: 14.9865 a.u. (d/a= 7.9305 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 5.51800 13.28099 ; dist: 14.9865 a.u. (d/a= 7.9305 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 -10.02069 9.96075 ; dist: 15.0089 a.u. (d/a= 7.9424 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 -10.02069 -9.96075 ; dist: 15.0089 a.u. (d/a= 7.9424 )[ 1 ] + Neighbor 4 (type 4) at -13.45690 -3.26666 -9.96075 ; dist: 15.0089 a.u. (d/a= 7.9424 )[ 1 ] + Neighbor 4 (type 4) at -13.45690 -3.26666 9.96075 ; dist: 15.0089 a.u. (d/a= 7.9424 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 -10.02069 -3.32025 ; dist: 15.1136 a.u. (d/a= 7.9978 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 -10.02069 3.32025 ; dist: 15.1136 a.u. (d/a= 7.9978 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 13.28734 -3.32025 ; dist: 15.1136 a.u. (d/a= 7.9978 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 13.28734 3.32025 ; dist: 15.1136 a.u. (d/a= 7.9978 )[ 1 ] + Neighbor 3 (type 3) at -0.00000 -8.27700 13.28099 ; dist: 15.1548 a.u. (d/a= 8.0196 )[ 1 ] + Neighbor 3 (type 3) at -0.00000 -8.27700 -13.28099 ; dist: 15.1548 a.u. (d/a= 8.0196 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 -6.89750 13.28099 ; dist: 15.1548 a.u. (d/a= 8.0196 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 -6.89750 -13.28099 ; dist: 15.1548 a.u. (d/a= 8.0196 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 -2.75900 13.28099 ; dist: 15.1548 a.u. (d/a= 8.0196 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 -2.75900 -13.28099 ; dist: 15.1548 a.u. (d/a= 8.0196 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 4.13850 -13.28099 ; dist: 15.1548 a.u. (d/a= 8.0196 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 4.13850 13.28099 ; dist: 15.1548 a.u. (d/a= 8.0196 )[ 1 ] + Neighbor 5 (type 5) at -15.21547 -8.78466 3.32025 ; dist: 15.1779 a.u. (d/a= 8.0318 )[ 1 ] + Neighbor 5 (type 5) at -15.21547 -8.78466 -3.32025 ; dist: 15.1779 a.u. (d/a= 8.0318 )[ 1 ] + Neighbor 7 (type 7) at 12.74328 0.00000 0.00000 ; dist: 15.1954 a.u. (d/a= 8.0411 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 -16.55400 -0.00000 ; dist: 15.1954 a.u. (d/a= 8.0411 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 11.03600 0.00000 ; dist: 15.1954 a.u. (d/a= 8.0411 )[ 1 ] + Neighbor 7 (type 7) at -15.92909 5.51800 -0.00000 ; dist: 15.1954 a.u. (d/a= 8.0411 )[ 1 ] + Neighbor 1 (type 1) at 11.94682 -6.89750 0.00000 ; dist: 15.3615 a.u. (d/a= 8.1289 )[ 1 ] + Neighbor 1 (type 1) at 11.94682 4.13850 0.00000 ; dist: 15.3615 a.u. (d/a= 8.1289 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 8.27700 0.00000 ; dist: 15.3615 a.u. (d/a= 8.1289 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 13.79500 0.00000 ; dist: 15.3615 a.u. (d/a= 8.1289 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -14.30266 -3.32025 ; dist: 15.5818 a.u. (d/a= 8.2455 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -14.30266 3.32025 ; dist: 15.5818 a.u. (d/a= 8.2455 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 12.05131 -3.32025 ; dist: 15.5818 a.u. (d/a= 8.2455 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 12.05131 3.32025 ; dist: 15.5818 a.u. (d/a= 8.2455 )[ 1 ] + Neighbor 8 (type 8) at -12.74328 -11.03600 6.64050 ; dist: 15.6380 a.u. (d/a= 8.2753 )[ 1 ] + Neighbor 8 (type 8) at -12.74328 -11.03600 -6.64050 ; dist: 15.6380 a.u. (d/a= 8.2753 )[ 1 ] + Neighbor 7 (type 7) at -15.92909 -5.51800 6.64050 ; dist: 15.6380 a.u. (d/a= 8.2753 )[ 1 ] + Neighbor 7 (type 7) at -15.92909 -5.51800 -6.64050 ; dist: 15.6380 a.u. (d/a= 8.2753 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 1.01531 -9.96075 ; dist: 15.7378 a.u. (d/a= 8.3281 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 1.01531 9.96075 ; dist: 15.7378 a.u. (d/a= 8.3281 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 7.76934 -9.96075 ; dist: 15.7378 a.u. (d/a= 8.3281 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 7.76934 9.96075 ; dist: 15.7378 a.u. (d/a= 8.3281 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 -13.79500 6.64050 ; dist: 15.7994 a.u. (d/a= 8.3607 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 -13.79500 -6.64050 ; dist: 15.7994 a.u. (d/a= 8.3607 )[ 1 ] + Neighbor 1 (type 1) at -16.72555 -1.37950 -6.64050 ; dist: 15.7994 a.u. (d/a= 8.3607 )[ 1 ] + Neighbor 1 (type 1) at -16.72555 -1.37950 6.64050 ; dist: 15.7994 a.u. (d/a= 8.3607 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 0.00000 -13.28099 ; dist: 15.9701 a.u. (d/a= 8.4510 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 0.00000 13.28099 ; dist: 15.9701 a.u. (d/a= 8.4510 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 5.51800 -13.28099 ; dist: 15.9701 a.u. (d/a= 8.4510 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 5.51800 13.28099 ; dist: 15.9701 a.u. (d/a= 8.4510 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 -5.51800 -9.96075 ; dist: 16.0957 a.u. (d/a= 8.5175 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 -5.51800 9.96075 ; dist: 16.0957 a.u. (d/a= 8.5175 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 11.03600 -9.96075 ; dist: 16.0957 a.u. (d/a= 8.5175 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 11.03600 9.96075 ; dist: 16.0957 a.u. (d/a= 8.5175 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 -16.55400 -0.00000 ; dist: 16.1663 a.u. (d/a= 8.5548 )[ 1 ] + Neighbor 8 (type 8) at -12.74328 11.03600 0.00000 ; dist: 16.1663 a.u. (d/a= 8.5548 )[ 1 ] + Neighbor 5 (type 5) at 13.45690 -3.26666 -3.32025 ; dist: 16.3000 a.u. (d/a= 8.6256 )[ 1 ] + Neighbor 5 (type 5) at 13.45690 -3.26666 3.32025 ; dist: 16.3000 a.u. (d/a= 8.6256 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 13.28734 -3.32025 ; dist: 16.3000 a.u. (d/a= 8.6256 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 13.28734 3.32025 ; dist: 16.3000 a.u. (d/a= 8.6256 )[ 1 ] + Neighbor 7 (type 7) at 12.74328 0.00000 -6.64050 ; dist: 16.5830 a.u. (d/a= 8.7753 )[ 1 ] + Neighbor 7 (type 7) at 12.74328 0.00000 6.64050 ; dist: 16.5830 a.u. (d/a= 8.7753 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 -16.55400 -6.64050 ; dist: 16.5830 a.u. (d/a= 8.7753 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 -16.55400 6.64050 ; dist: 16.5830 a.u. (d/a= 8.7753 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 11.03600 -6.64050 ; dist: 16.5830 a.u. (d/a= 8.7753 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 11.03600 6.64050 ; dist: 16.5830 a.u. (d/a= 8.7753 )[ 1 ] + Neighbor 7 (type 7) at -15.92909 5.51800 -6.64050 ; dist: 16.5830 a.u. (d/a= 8.7753 )[ 1 ] + Neighbor 7 (type 7) at -15.92909 5.51800 6.64050 ; dist: 16.5830 a.u. (d/a= 8.7753 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 -14.30266 9.96075 ; dist: 16.6406 a.u. (d/a= 8.8058 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 -14.30266 -9.96075 ; dist: 16.6406 a.u. (d/a= 8.8058 )[ 1 ] + Neighbor 5 (type 5) at -15.21547 2.25134 -9.96075 ; dist: 16.6406 a.u. (d/a= 8.8058 )[ 1 ] + Neighbor 5 (type 5) at -15.21547 2.25134 9.96075 ; dist: 16.6406 a.u. (d/a= 8.8058 )[ 1 ] + Neighbor 1 (type 1) at 11.94682 -6.89750 -6.64050 ; dist: 16.7353 a.u. (d/a= 8.8559 )[ 1 ] + Neighbor 1 (type 1) at 11.94682 -6.89750 6.64050 ; dist: 16.7353 a.u. (d/a= 8.8559 )[ 1 ] + Neighbor 1 (type 1) at 11.94682 4.13850 -6.64050 ; dist: 16.7353 a.u. (d/a= 8.8559 )[ 1 ] + Neighbor 1 (type 1) at 11.94682 4.13850 6.64050 ; dist: 16.7353 a.u. (d/a= 8.8559 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 8.27700 -6.64050 ; dist: 16.7353 a.u. (d/a= 8.8559 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 8.27700 6.64050 ; dist: 16.7353 a.u. (d/a= 8.8559 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 13.79500 -6.64050 ; dist: 16.7353 a.u. (d/a= 8.8559 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 13.79500 6.64050 ; dist: 16.7353 a.u. (d/a= 8.8559 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 0.00000 -16.60124 ; dist: 16.8289 a.u. (d/a= 8.9055 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 0.00000 16.60124 ; dist: 16.8289 a.u. (d/a= 8.9055 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -11.03600 13.28099 ; dist: 16.8965 a.u. (d/a= 8.9412 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -11.03600 -13.28099 ; dist: 16.8965 a.u. (d/a= 8.9412 )[ 1 ] + Neighbor 8 (type 8) at -12.74328 -0.00000 13.28099 ; dist: 16.8965 a.u. (d/a= 8.9412 )[ 1 ] + Neighbor 8 (type 8) at -12.74328 -0.00000 -13.28099 ; dist: 16.8965 a.u. (d/a= 8.9412 )[ 1 ] + ----- END of the table of neighbours ----- + N distinct sites: 9 + distinct sites: 1 2 3 4 5 6 7 8 9 + indices for type 1 [up] 1 2 3 4 5 + indices for type 1 [dn] 6 7 8 9 10 + indices for type 2 [up] 11 12 13 14 15 + indices for type 2 [dn] 16 17 18 19 20 + indices for type 3 [up] 21 22 23 24 25 + indices for type 3 [dn] 26 27 28 29 30 + indices for type 4 [up] 31 32 33 34 35 + indices for type 4 [dn] 36 37 38 39 40 + indices for type 5 [up] 41 42 43 44 45 + indices for type 5 [dn] 46 47 48 49 50 + indices for type 6 [up] 51 52 53 54 55 + indices for type 6 [dn] 56 57 58 59 60 + indices for type 7 [up] 61 62 63 64 65 + indices for type 7 [dn] 66 67 68 69 70 + indices for type 8 [up] 71 72 73 74 75 + indices for type 8 [dn] 76 77 78 79 80 + indices for type 9 [up] 81 82 83 84 85 + indices for type 9 [dn] 86 87 88 89 90 + Number of indices for each type 5 5 5 + 5 5 5 5 5 5 + maximal dimension 5 + + On-site exchange splitting (Delta) at the central atom (i\omega_n=1) + Re + 0.01094 0.00000 -0.00135 0.00000 -0.00365 + 0.00000 0.01457 -0.00000 0.00146 -0.00000 + -0.00135 -0.00000 0.00922 0.00000 -0.00135 + 0.00000 0.00146 0.00000 0.01457 -0.00000 + -0.00365 -0.00000 -0.00135 -0.00000 0.01094 + Im + 0.00000 -0.00000 -0.00233 0.00000 0.00633 + 0.00000 0.00000 -0.00000 0.00253 -0.00000 + 0.00233 0.00000 0.00000 0.00000 -0.00233 + -0.00000 -0.00253 -0.00000 0.00000 0.00000 + -0.00633 0.00000 0.00233 -0.00000 0.00000 + + Spin moment at the central site 0.15181 + J0_2 [mRy] 0.686603 + J0_1 [mRy] -0.181573 + J0 [mRy] (VERY rough) 0.505030 + NOTE: J0 is calculated without correct asymptotics of G + + ----- Table of calculated Jij parameters ----- + Neighbor dist.[au] Jij [mRy] + 1 4.21444 -0.000997 + 2 4.21444 -0.000997 + 3 4.31696 -0.000582 + 4 4.31696 -0.000582 + 5 4.77873 -0.000757 + 6 4.77873 -0.000757 + 7 5.02688 0.110158 + 8 5.02688 0.110158 + 9 5.14659 0.075709 + 10 5.14659 0.075709 + 11 5.14659 0.075709 + 12 5.14659 0.075709 + 13 6.64050 -0.000039 + 14 6.64050 -0.000039 + 15 6.94333 0.000077 + 16 6.94333 0.000077 + 17 7.29963 0.000305 + 18 7.29963 0.000301 + 19 7.29963 0.000301 + 20 7.29963 0.000305 + 21 7.86497 0.000008 + 22 7.86497 0.000008 + 23 7.86497 0.000008 + 24 7.86497 0.000008 + 25 7.98475 -0.002718 + 26 7.98475 -0.002718 + 27 8.18123 -0.000072 + 28 8.18123 -0.000072 + 29 8.18123 -0.000072 + 30 8.18123 -0.000072 + 31 8.25474 -0.000066 + 32 8.25474 -0.000066 + 33 8.25474 -0.000066 + 34 8.25474 -0.000066 + 35 8.86894 0.000011 + 36 8.86894 0.000011 + 37 8.90762 0.005928 + 38 8.90762 0.005928 + 39 8.90762 0.005928 + 40 8.90762 0.005928 + 41 8.91812 0.000003 + 42 8.91812 0.000003 + 43 9.60760 0.000039 + 44 9.60760 0.000039 + 45 9.60760 0.000039 + 46 9.60760 0.000039 + 47 9.86817 0.000387 + 48 9.86817 0.000387 + 49 9.86817 0.000388 + 50 9.86817 0.000388 + 51 9.86817 0.000388 + 52 9.86817 0.000388 + 53 9.86817 0.000387 + 54 9.86817 0.000387 + 55 10.26691 -0.003005 + 56 10.26691 -0.003005 + 57 10.26691 -0.003005 + 58 10.26691 -0.003005 + 59 10.33579 -0.000004 + 60 10.33579 -0.000004 + 61 10.44541 -0.000001 + 62 10.44541 -0.000001 + 63 10.48719 0.000002 + 64 10.48719 0.000002 + 65 10.48719 0.000002 + 66 10.48719 0.000002 + 67 10.65185 -0.002653 + 68 10.65185 -0.002653 + 69 10.70887 0.001288 + 70 10.70887 0.001288 + 71 10.70887 0.001288 + 72 10.70887 0.001288 + 73 11.03600 0.000107 + 74 11.03600 0.000107 + 75 11.03600 0.000107 + 76 11.03600 0.000107 + 77 11.03600 0.000078 + 78 11.03600 0.000078 + 79 11.07946 -0.000003 + 80 11.07946 -0.000003 + 81 11.07946 -0.000003 + 82 11.07946 -0.000003 + 83 11.70793 0.001628 + 84 11.70793 0.001628 + 85 11.70793 0.001628 + 86 11.70793 0.001628 + 87 12.02620 0.000018 + 88 12.02620 0.000018 + 89 12.02620 0.000018 + 90 12.02620 0.000018 + 91 12.32674 0.000365 + 92 12.32674 0.000365 + 93 12.37751 -0.000002 + 94 12.37751 -0.000002 + 95 12.37751 -0.000002 + 96 12.37751 -0.000002 + 97 12.50333 0.001389 + 98 12.50333 0.001389 + 99 12.50333 0.001389 + 100 12.50333 0.001389 + 101 12.62876 -0.001328 + 102 12.62876 -0.001328 + 103 12.62876 -0.001328 + 104 12.62876 -0.001328 + 105 12.87981 -0.000022 + 106 12.87981 -0.000022 + 107 12.87981 -0.000022 + 108 12.87981 -0.000022 + 109 12.87981 -0.000022 + 110 12.87981 -0.000022 + 111 12.87981 -0.000022 + 112 12.87981 -0.000022 + 113 12.87981 -0.000044 + 114 12.87981 -0.000044 + 115 12.87981 -0.000044 + 116 12.87981 -0.000044 + 117 12.94365 -0.000488 + 118 12.94365 -0.000488 + 119 12.94365 -0.000488 + 120 12.94365 -0.000488 + 121 12.95088 -0.000002 + 122 12.95088 -0.000002 + 123 13.03853 0.000005 + 124 13.03853 0.000005 + 125 13.07202 0.000000 + 126 13.07202 0.000000 + 127 13.07202 0.000000 + 128 13.07202 0.000000 + 129 13.28099 0.000112 + 130 13.28099 0.000112 + 131 13.73740 -0.001204 + 132 13.73740 -0.001204 + 133 13.73740 -0.001204 + 134 13.73740 -0.001204 + 135 13.73775 -0.000027 + 136 13.73775 -0.000027 + 137 13.73775 -0.000026 + 138 13.73775 -0.000026 + 139 13.73775 -0.000027 + 140 13.73775 -0.000027 + 141 13.73775 -0.000026 + 142 13.73775 -0.000026 + 143 13.91409 0.000299 + 144 13.91409 0.000299 + 145 13.91409 0.000299 + 146 13.91409 0.000299 + 147 13.93364 -0.000001 + 148 13.93364 -0.000001 + 149 13.93364 -0.000001 + 150 13.93364 -0.000001 + 151 14.07741 0.000004 + 152 14.07741 0.000004 + 153 14.07741 0.000004 + 154 14.07741 0.000004 + 155 14.11457 -0.000048 + 156 14.11457 -0.000048 + 157 14.11457 -0.000048 + 158 14.11457 -0.000048 + 159 14.15809 -0.000001 + 160 14.15809 -0.000001 + 161 14.18894 -0.000003 + 162 14.18894 -0.000003 + 163 14.33619 -0.000044 + 164 14.33619 -0.000044 + 165 14.63213 0.000001 + 166 14.63213 0.000001 + 167 14.63213 0.000001 + 168 14.63213 0.000001 + 169 14.73824 0.000273 + 170 14.73824 0.000273 + 171 14.73824 0.000273 + 172 14.73824 0.000273 + 173 14.98648 0.000001 + 174 14.98648 0.000001 + 175 14.98648 0.000001 + 176 14.98648 0.000001 + 177 15.00894 -0.000382 + 178 15.00894 -0.000382 + 179 15.00894 -0.000382 + 180 15.00894 -0.000382 + 181 15.11359 0.000064 + 182 15.11359 0.000064 + 183 15.11359 0.000064 + 184 15.11359 0.000064 + 185 15.15485 0.000013 + 186 15.15485 0.000013 + 187 15.15485 0.000013 + 188 15.15485 0.000013 + 189 15.15485 0.000013 + 190 15.15485 0.000013 + 191 15.15485 0.000013 + 192 15.15485 0.000013 + 193 15.17793 -0.000567 + 194 15.17793 -0.000567 + 195 15.19539 -0.000002 + 196 15.19539 -0.000000 + 197 15.19539 -0.000002 + 198 15.19539 -0.000000 + 199 15.36146 0.000008 + 200 15.36146 0.000008 + 201 15.36146 0.000008 + 202 15.36146 0.000008 + 203 15.58179 0.001215 + 204 15.58179 0.001215 + 205 15.58179 0.001215 + 206 15.58179 0.001215 + 207 15.63802 -0.000000 + 208 15.63802 -0.000000 + 209 15.63802 -0.000000 + 210 15.63802 -0.000000 + 211 15.73779 -0.000375 + 212 15.73779 -0.000375 + 213 15.73779 -0.000375 + 214 15.73779 -0.000375 + 215 15.79944 0.000022 + 216 15.79944 0.000022 + 217 15.79944 0.000022 + 218 15.79944 0.000022 + 219 15.97007 0.000002 + 220 15.97007 0.000002 + 221 15.97007 0.000002 + 222 15.97007 0.000002 + 223 16.09566 -0.000000 + 224 16.09566 -0.000000 + 225 16.09566 -0.000000 + 226 16.09566 -0.000000 + 227 16.16627 -0.000000 + 228 16.16627 -0.000000 + 229 16.29998 -0.000348 + 230 16.29998 -0.000348 + 231 16.29998 -0.000348 + 232 16.29998 -0.000348 + 233 16.58300 -0.000001 + 234 16.58300 -0.000001 + 235 16.58300 -0.000000 + 236 16.58300 -0.000000 + 237 16.58300 -0.000001 + 238 16.58300 -0.000001 + 239 16.58300 -0.000000 + 240 16.58300 -0.000000 + 241 16.64057 -0.000158 + 242 16.64057 -0.000158 + 243 16.64057 -0.000158 + 244 16.64057 -0.000158 + 245 16.73531 -0.000014 + 246 16.73531 -0.000014 + 247 16.73531 -0.000014 + 248 16.73531 -0.000014 + 249 16.73531 -0.000014 + 250 16.73531 -0.000014 + 251 16.73531 -0.000014 + 252 16.73531 -0.000014 + 253 16.82894 -0.000001 + 254 16.82894 -0.000001 + 255 16.89649 -0.000002 + 256 16.89649 -0.000002 + 257 16.89649 -0.000002 + 258 16.89649 -0.000002 + ------------------ END --------------------- + + Positive Jij = FM coupling + Negative Jij = AFM coupling + + Signs are already flipped according to the spin directions. + Assumed magnetic order (types): 1.0 1.0 1.0 1.0 1.0 1.0 -1.0 -1.0 -1.0 + TO BE CHECKED WHEN THERE ARE SEVERAL L-ORBITALS PER SITE + + +---------------------------- END OF BRIANNA -----------------------------+ + + + TIME: DMFT: 4.245m in, 5.733m added, 9.978m total + ***main: Stop before density. + + TIME: rspt: 0.009m in, 9.969m added, 9.978m total + + Cpulog for DIAGONAL: + Total Cholesky + + .11328 .01478 + diff --git a/data/CrNiP/RSPt/Jij/out-3 b/data/CrNiP/RSPt/Jij/out-3 new file mode 100644 index 0000000..4033144 --- /dev/null +++ b/data/CrNiP/RSPt/Jij/out-3 @@ -0,0 +1,3151 @@ + MPI RSPT + RSPt version number: rspt.6.0102221136 + Git hash of master, current: exported + compiler flags : -O2 -ftz -xHost -Nverbose -Nmkl -Nmpi -mkl=sequential + + MPI Task Configuration + Tasks in k-point parallelization: 100 + Tasks in intra-k-point parallelization: 1 + Total MPI tasks: 100 + FFT Configuration + single-threaded FFTW3 + + + + + RSPT + OUTPUT for : + LABEL + time date host + 18.27 25 Feb 2022 n717 + +c Parameters (para.glo): + integer ncqpar, ntppar, nclpar, nlmpar, nsdpar, nthpar + > , nchpar, norpar, nrppar, nktpar, nttpar, nespar + > , ntlpar, nylpar, optpar, nptpar, ntepar + parameter ( + > ncqpar= N/A + > , ntppar= 9, nclpar= 9 + > , nlmpar= 8, nsdpar= 2 + > , nthpar= 729, nchpar= 153 + > , norpar= 96, nrppar= 543 + > , nktpar= 8000, nttpar= 0 + > , nespar= 2, ntlpar= 3 + > , nylpar= 48, optpar= 5000 + > ) + parameter (nptpar = nrppar + 100, ntepar = ntlpar * nespar) +c fix these + integer nftpar, nprpar, nkwpar, newpar, nutpar + parameter (nftpar=512, nprpar=9, nkwpar=1, newpar=1, nutpar=1) + +readin: DMFT requires that prnt(7) and prnt(8) are set to T + + ntype lm lmwp valence + 9 8 8 111.0 + warpin warpmt pmix + T T 0.050 + fulrel spipol iterations + F T 1 + control variables : + + 1 + 2 + 3 + 4 + 5 + 6 + 7 + FFTFFFTTTFFFFFFFFFFFTFTFFFFFFFFTFFFFTFFFFFFFTFFFFFFFFFFFFFFFTFFFFFTTFFFF + + Exchange-Correlation function ... + Perdew and Wang 1992 + with PBE 96 gradient corrections + + ntl . nes . . . . log(epst) + 3 1 2 1 1 0.0 0.0 -38.000 + tail ( t )**2 ( tR )**2 . ? . . . + 1 -0.2000000 -0.7142129 0.000 0 0 0 1 + 2 -1.1000000 -3.9281707 0.000 0 0 0 1 + 3 -2.0000000 -7.1421286 0.000 0 0 0 1 + + Bravais lattice basis / 1.88972598 ... R(i,j) = R_i(j) + 5.05758865624770 .000000000000010 .000000000000000 + -2.92000017213500 5.84000034427000 .000000000000000 + .000000000000000 .000000000000001 3.51400020715151 + + Reciprocal lattice basis * 1.88972598 / twopi ... G(i,j) = G_i(j) + .197722683272133 .098861341636066 -.000000000000000 + -.000000000000000 .171232866618092 -.000000000000000 + .000000000000000 .000000000000000 .284575965011286 + + unit cell volume: + 103.790632819223 * 1.88972598**3 + 24.7781883897230 * 1.88972598**3 * 4pi/3 + + Procedures: + Diagonalization ... 2 + + Brillouin zone integration ... + + Brillouin zone vectors : 1 point sets + set nkbz iwsum + 1 8000 8000 + + Integration method: + Special points with Fermi smearing ... + kT(mRy) Ecut/kT + 2.000 564.000 + Spin axis ... + x y z + 0.00000000000000 0.00000000000000 0.00000000000000 + alpha beta gamma + 0.00000000000000 0.00000000000000 0.00000000000000 + Field strength Field star Mix Ratio + 0.0000 1 0.100000 + Type Z e Sites Harmonics + 1 28.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0880900 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 2.723071117E-06 543 + G*t/2pi: 1 2 3 + 2.5000000000000E-01 0.0000000000000E+00 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 2 28.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0880900 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 2.723071117E-06 543 + G*t/2pi: 1 2 3 + -2.4999999999990E-01-2.5000000000000E-01 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 3 28.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0880900 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 2.723071117E-06 543 + G*t/2pi: 1 2 3 + 0.0000000000000E+00 2.5000000000000E-01 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 4 24.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0429577 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 3.254078661E-06 535 + G*t/2pi: 1 2 3 + -4.0800000000000E-01 0.0000000000000E+00 5.0000000000000E-01 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 5 24.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0429577 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 3.254078661E-06 535 + G*t/2pi: 1 2 3 + 4.0800000000001E-01 4.0800000000000E-01 5.0000000000000E-01 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 6 24.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0429577 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 3.254078661E-06 535 + G*t/2pi: 1 2 3 + 0.0000000000000E+00-4.0800000000000E-01 5.0000000000000E-01 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 7 15.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 1.9188321 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 4.793339148E-06 517 + G*t/2pi: 1 2 3 + 3.3333333333333E-01-3.3333333333333E-01 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + Valence levels: + e l spin n i + 1 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 8 15.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 1.9188321 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 4.793339148E-06 517 + G*t/2pi: 1 2 3 + -3.3333333333333E-01 3.3333333333333E-01 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + Valence levels: + e l spin n i + 1 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 9 15.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 1.9188321 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 4.793339148E-06 517 + G*t/2pi: 1 2 3 + 0.0000000000000E+00 0.0000000000000E+00-4.9999999999999E-01 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + Valence levels: + e l spin n i + 1 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + + Valence Basis Functions. + Bases MD EV + 96 492 278 + t a l e tail + 1 1 0 1 1 + 1 1 0 1 2 + 1 1 0 1 3 + 1 1 1 1 1 + 1 1 1 1 2 + 1 1 1 1 3 + 1 1 2 1 1 + 1 1 2 1 2 + 1 1 0 2 1 + 1 1 0 2 2 + 1 1 1 2 1 + 1 1 1 2 2 + 2 1 0 1 1 + 2 1 0 1 2 + 2 1 0 1 3 + 2 1 1 1 1 + 2 1 1 1 2 + 2 1 1 1 3 + 2 1 2 1 1 + 2 1 2 1 2 + 2 1 0 2 1 + 2 1 0 2 2 + 2 1 1 2 1 + 2 1 1 2 2 + 3 1 0 1 1 + 3 1 0 1 2 + 3 1 0 1 3 + 3 1 1 1 1 + 3 1 1 1 2 + 3 1 1 1 3 + 3 1 2 1 1 + 3 1 2 1 2 + 3 1 0 2 1 + 3 1 0 2 2 + 3 1 1 2 1 + 3 1 1 2 2 + 4 1 0 1 1 + 4 1 0 1 2 + 4 1 0 1 3 + 4 1 1 1 1 + 4 1 1 1 2 + 4 1 1 1 3 + 4 1 2 1 1 + 4 1 2 1 2 + 4 1 0 2 1 + 4 1 0 2 2 + 4 1 1 2 1 + 4 1 1 2 2 + 5 1 0 1 1 + 5 1 0 1 2 + 5 1 0 1 3 + 5 1 1 1 1 + 5 1 1 1 2 + 5 1 1 1 3 + 5 1 2 1 1 + 5 1 2 1 2 + 5 1 0 2 1 + 5 1 0 2 2 + 5 1 1 2 1 + 5 1 1 2 2 + 6 1 0 1 1 + 6 1 0 1 2 + 6 1 0 1 3 + 6 1 1 1 1 + 6 1 1 1 2 + 6 1 1 1 3 + 6 1 2 1 1 + 6 1 2 1 2 + 6 1 0 2 1 + 6 1 0 2 2 + 6 1 1 2 1 + 6 1 1 2 2 + 7 1 0 1 1 + 7 1 0 1 2 + 7 1 0 1 3 + 7 1 1 1 1 + 7 1 1 1 2 + 7 1 1 1 3 + 7 1 2 1 1 + 7 1 2 1 2 + 8 1 0 1 1 + 8 1 0 1 2 + 8 1 0 1 3 + 8 1 1 1 1 + 8 1 1 1 2 + 8 1 1 1 3 + 8 1 2 1 1 + 8 1 2 1 2 + 9 1 0 1 1 + 9 1 0 1 2 + 9 1 0 1 3 + 9 1 1 1 1 + 9 1 1 1 2 + 9 1 1 1 3 + 9 1 2 1 1 + 9 1 2 1 2 + + unit cell volume: 700.413746856760 + radius of V/N: 2.64854799 + muffin tins interstitial v(I)/vcell + 310.338418161761 390.075328694998 .556921291801504 + FT initialization done + + Shift unit cell vectors. In Wyckof coordinates, : + a dx dy dz + 1 .000000000000000 .000000000000000 .000000000000000 + 2 .000000000000000 .000000000000000 .000000000000000 + 3 .000000000000000 .000000000000000 .000000000000000 + 4 .000000000000000 .000000000000000 .000000000000000 + 5 .000000000000000 .000000000000000 .000000000000000 + 6 .000000000000000 .000000000000000 .000000000000000 + 7 .000000000000000 .000000000000000 .000000000000000 + 8 .000000000000000 .000000000000000 .000000000000000 + 9 .000000000000000 .000000000000000 .000000000000000 + + New unit cell vectors in Wyckoff coordinates: + a x y z + 1 .250000000000000 -.000000000000000 .000000000000000 + 2 -.249999999999900 -.249999999999999 -.000000000000000 + 3 -.000000000000000 .250000000000000 .000000000000000 + 4 -.408000000000000 .000000000000000 .500000000000000 + 5 .408000000000010 .408000000000000 -.500000000000000 + 6 .000000000000000 -.408000000000000 .500000000000000 + 7 .333333333333333 -.333333333333333 .000000000000000 + 8 -.333333333333333 .333333333333333 -.000000000000000 + 9 .000000000000000 .000000000000000 -.499999999999990 + Reciprocal lattice read from gvector + + Reciprocal lattice: + Group: 1 Grid(-Mi:Mi): M = ( 24, 24, 14) + stars vectors max * S_a + 69629 69629 80.434778023968 + TIME: RLGEN: 0.009m in, 0.001m added, 0.010m total + + setchi: this lattice lacks inversion symmetry + cut on interstitial potential: 0.1110223024625E-15 + TIME: SETCHI: 0.010m in, 0.000m added, 0.010m total + + Bravais lattice: + Group: 1 Grid(-Mi:Mi): M = ( 24, 24, 14) + stars vectors max / S_a + 69629 69629 176.73192687591 + TIME: BLGEN: 0.010m in, 0.000m added, 0.010m total + + Nearest neighbors: min_{b+R} |b+R-a|, |b+R-a| < 1.1 (min|R|= 6.6404975) + ta tb d/L 2S/d d(au) d(A) a b + 1 7 2.230186969 .9507597573 4.21444 2.23018 1 7 + 8 2.230186969 .9507597573 4.21444 2.23018 1 8 + 9 2.284436388 .9281816873 4.31695 2.28443 1 9 + 2 2.528794328 .8739103171 4.77872 2.52879 1 2 + 3 2.528794328 .8739103171 4.77872 2.52879 1 3 + 4 2.660108500 .8217922244 5.02687 2.66010 1 4 + 5 2.723459798 .8026762440 5.14659 2.72345 1 5 + 6 2.723459798 .8026762440 5.14659 2.72345 1 6 + 1 3.514000207 .6288956525 6.64049 3.51400 1 1 + 2 8 2.230186969 .9507597573 4.21444 2.23018 2 8 + 7 2.230186969 .9507597573 4.21444 2.23018 2 7 + 9 2.284436388 .9281816873 4.31695 2.28443 2 9 + 1 2.528794328 .8739103171 4.77872 2.52879 2 1 + 3 2.528794328 .8739103171 4.77872 2.52879 2 3 + 5 2.660108500 .8217922244 5.02687 2.66010 2 5 + 6 2.723459798 .8026762440 5.14659 2.72345 2 6 + 4 2.723459798 .8026762440 5.14659 2.72345 2 4 + 2 3.514000207 .6288956525 6.64049 3.51400 2 2 + 3 8 2.230186969 .9507597573 4.21444 2.23018 3 8 + 7 2.230186969 .9507597573 4.21444 2.23018 3 7 + 9 2.284436388 .9281816873 4.31695 2.28443 3 9 + 1 2.528794328 .8739103171 4.77872 2.52879 3 1 + 2 2.528794328 .8739103171 4.77872 2.52879 3 2 + 6 2.660108500 .8217922244 5.02687 2.66010 3 6 + 4 2.723459798 .8026762440 5.14659 2.72345 3 4 + 5 2.723459798 .8026762440 5.14659 2.72345 3 5 + 3 3.514000207 .6288956525 6.64049 3.51400 3 3 + 4 9 2.382720140 .8798721321 4.50268 2.38272 4 9 + 8 2.493562284 .8407606514 4.71214 2.49356 4 8 + 7 2.493562284 .8407606514 4.71214 2.49356 4 7 + 1 2.660108500 .8217922244 5.02687 2.66010 4 1 + 3 2.723459798 .8026762440 5.14659 2.72345 4 3 + 2 2.723459798 .8026762440 5.14659 2.72345 4 2 + 5 3.064703982 .7055081084 5.79145 3.06470 4 5 + 6 3.064703982 .7055081084 5.79145 3.06470 4 6 + 4 3.514000207 .6153026130 6.64049 3.51400 4 4 + 5 9 2.382720140 .8798721321 4.50268 2.38272 5 9 + 8 2.493562284 .8407606514 4.71214 2.49356 5 8 + 7 2.493562284 .8407606514 4.71214 2.49356 5 7 + 2 2.660108500 .8217922244 5.02687 2.66010 5 2 + 1 2.723459798 .8026762440 5.14659 2.72345 5 1 + 3 2.723459798 .8026762440 5.14659 2.72345 5 3 + 6 3.064703982 .7055081084 5.79145 3.06470 5 6 + 4 3.064703982 .7055081084 5.79145 3.06470 5 4 + 5 3.514000207 .6153026130 6.64049 3.51400 5 5 + 6 9 2.382720140 .8798721321 4.50268 2.38272 6 9 + 7 2.493562284 .8407606514 4.71214 2.49356 6 7 + 8 2.493562284 .8407606514 4.71214 2.49356 6 8 + 3 2.660108500 .8217922244 5.02687 2.66010 6 3 + 2 2.723459798 .8026762440 5.14659 2.72345 6 2 + 1 2.723459798 .8026762440 5.14659 2.72345 6 1 + 5 3.064703982 .7055081084 5.79145 3.06470 6 5 + 4 3.064703982 .7055081084 5.79145 3.06470 6 4 + 6 3.514000207 .6153026130 6.64049 3.51400 6 6 + 7 1 2.230186969 .9507597573 4.21444 2.23018 7 1 + 3 2.230186969 .9507597573 4.21444 2.23018 7 3 + 2 2.230186969 .9507597573 4.21444 2.23018 7 2 + 6 2.493562284 .8407606514 4.71214 2.49356 7 6 + 4 2.493562284 .8407606514 4.71214 2.49356 7 4 + 5 2.493562284 .8407606514 4.71214 2.49356 7 5 + 8 3.371725770 .6023041994 6.37163 3.37172 7 8 + 7 3.514000207 .5779181762 6.64049 3.51400 7 7 + 9 3.802049978 .5341341125 7.18483 3.80204 7 9 + 8 2 2.230186969 .9507597573 4.21444 2.23018 8 2 + 3 2.230186969 .9507597573 4.21444 2.23018 8 3 + 1 2.230186969 .9507597573 4.21444 2.23018 8 1 + 5 2.493562284 .8407606514 4.71214 2.49356 8 5 + 4 2.493562284 .8407606514 4.71214 2.49356 8 4 + 6 2.493562284 .8407606514 4.71214 2.49356 8 6 + 7 3.371725770 .6023041994 6.37163 3.37172 8 7 + 8 3.514000207 .5779181762 6.64049 3.51400 8 8 + 9 3.802049978 .5341341125 7.18483 3.80204 8 9 + 9 2 2.284436388 .9281816873 4.31695 2.28443 9 2 + 1 2.284436388 .9281816873 4.31695 2.28443 9 1 + 3 2.284436388 .9281816873 4.31695 2.28443 9 3 + 4 2.382720140 .8798721321 4.50268 2.38272 9 4 + 6 2.382720140 .8798721321 4.50268 2.38272 9 6 + 5 2.382720140 .8798721321 4.50268 2.38272 9 5 + 9 3.514000207 .5779181762 6.64049 3.51400 9 9 + 7 3.802049978 .5341341125 7.18483 3.80204 9 7 + 8 3.802049978 .5341341125 7.18483 3.80204 9 8 + TIME: COUNTN: 0.010m in, 0.000m added, 0.010m total + TIME: ORDINSTEP: 0.010m in, 0.001m added, 0.011m total + TIME: INIT_GAUNT: 0.011m in, 0.000m added, 0.011m total + Readpot: + 2 spins in the input potential + 81 harmonics in the input potential for type 1 + 81 harmonics in the input potential for type 2 + 81 harmonics in the input potential for type 3 + 81 harmonics in the input potential for type 4 + 81 harmonics in the input potential for type 5 + 81 harmonics in the input potential for type 6 + 81 harmonics in the input potential for type 7 + 81 harmonics in the input potential for type 8 + 81 harmonics in the input potential for type 9 + 69629 stars in the input potential + TIME: GETPOT: 0.011m in, 0.011m added, 0.023m total + TIME: GETEP: 0.023m in, 0.000m added, 0.023m total + + Muffin tin energies + + type smt nmt sws nws + 1 2.0880900 543 2.0880900 543 + spin Q xl vinf + 1 0.0000000 0.4356986 0.0644291 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222423661 .222423661 .990349978 -1.00000000 2.93980142 -6.35259542 + 3 -6.75909494 -6.75909494 -6.72950085 -6.35259542 -6.72950085 -6.35259542 + 1 4 .387727083 1.16487528 2.03762474 -1.09457862 3.82034706 -5.19611593 + 3 -3.93386935 -3.89715313 -3.82032444 -5.19611593 -3.82032444 -5.19611593 + 2 3 -.686884749 .372877254 .678881240 -1.87032269 + 3 4 -.039149148 3.85664857 4.97353047 -1.36874243 + 4 5 .170802803 6.67509346 8.08631150 -1.43227474 + 5 6 .329436669 9.92361889 11.5947857 -1.50332942 + 6 7 .466896757 13.6487755 15.5705986 -1.57431894 + 7 8 .593307714 17.8610829 20.0307118 -1.64381657 + 8 9 .713210242 22.5631595 24.9802481 -1.71150735 + spin Q xl vinf + 2 0.0000000 0.4436125 0.0977715 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222646798 .222646798 .989525914 -1.00000000 2.93774311 -6.36390698 + 3 -6.77324523 -6.77324523 -6.74381369 -6.36390698 -6.74381369 -6.36390698 + 1 4 .388214540 1.16478908 2.03698860 -1.09513299 3.82038493 -5.21037906 + 3 -3.94683690 -3.91046213 -3.83411510 -5.21037906 -3.83411510 -5.21037906 + 2 3 -.687836048 .364219188 .668947862 -1.88894404 + 3 4 -.034467315 3.85811386 4.97423248 -1.36986910 + 4 5 .176811932 6.67783693 8.08853144 -1.43308412 + 5 6 .336373204 9.92714342 11.5978892 -1.50399672 + 6 7 .474551032 13.6528881 15.5743504 -1.57489595 + 7 8 .601541586 17.8656754 20.0349836 -1.64432786 + 8 9 .721923855 22.5681605 24.9849576 -1.71196738 + + type smt nmt sws nws + 2 2.0880900 543 2.0880900 543 + spin Q xl vinf + 1 0.0000000 0.4356824 0.0644762 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222512133 .222512133 .990436162 -1.00000000 2.93988536 -6.35264229 + 3 -6.75912171 -6.75912171 -6.72952921 -6.35264229 -6.72952921 -6.35264229 + 1 4 .387808541 1.16495762 2.03770641 -1.09457882 3.82043642 -5.19617264 + 3 -3.93388351 -3.89717008 -3.82034599 -5.19617264 -3.82034599 -5.19617264 + 2 3 -.686809334 .372903813 .678891098 -1.87038278 + 3 4 -.039047952 3.85674679 4.97362498 -1.36874175 + 4 5 .170904003 6.67519574 8.08641219 -1.43227374 + 5 6 .329536903 9.92372248 11.5948885 -1.50332839 + 6 7 .466995869 13.6488795 15.5707023 -1.57431794 + 7 8 .593405751 17.8611869 20.0308157 -1.64381562 + 8 9 .713307308 22.5632634 24.9803521 -1.71150645 + spin Q xl vinf + 2 0.0000000 0.4436086 0.0978699 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222721674 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-1.43308412 + 5 6 .336373196 9.92714342 11.5978892 -1.50399672 + 6 7 .474551022 13.6528881 15.5743504 -1.57489594 + 7 8 .601541574 17.8656754 20.0349836 -1.64432786 + 8 9 .721923843 22.5681605 24.9849576 -1.71196738 + + type smt nmt sws nws + 4 2.0429577 535 2.0429577 535 + spin Q xl vinf + 1 0.0000000 0.4892096 0.2370668 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .997724994 .997724994 1.85774176 -1.00000000 3.91052870 -5.15790189 + 3 -4.42953858 -4.42953858 -4.26621976 -5.15790189 -4.26621976 -5.15790189 + 1 4 1.31145283 2.06781426 2.96147310 -1.07205920 4.65333017 -4.17510073 + 3 -2.61644358 -2.45433771 -2.16675701 -4.17510073 -2.16675701 -4.17510073 + 2 3 -.830393174 .464952024 .923600241 -1.75474475 + 3 4 -.159825164 3.81400667 4.94971278 -1.39442360 + 4 5 .096562531 6.80235450 8.25447571 -1.44890267 + 5 6 .285230096 10.2222624 11.9507881 -1.51608119 + 6 7 .444986171 14.1322872 16.1255971 -1.58477214 + 7 8 .589152457 18.5468952 20.8010496 -1.65269536 + 8 9 .723834919 23.4703847 25.9844733 -1.71921942 + spin Q xl vinf + 2 0.0000000 0.5009011 0.1123147 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .845737820 .845737820 1.70612043 -1.00000000 3.75956390 -5.16473321 + 3 -4.60294217 -4.60294217 -4.44154191 -5.16473321 -4.44154191 -5.16473321 + 1 4 1.15453460 1.91303399 2.80793334 -1.07188280 4.50311517 -4.18285368 + 3 -2.78407701 -2.62419830 -2.34007426 -4.18285368 -2.34007426 -4.18285368 + 2 3 -.983956220 .301032883 .754163595 -1.75936137 + 3 4 -.307836794 3.66557467 4.79916225 -1.39336601 + 4 5 -.052180352 6.65600249 8.10711245 -1.44785182 + 5 6 .135182512 10.0766333 11.8046976 -1.51508054 + 6 7 .293551558 13.9868604 15.9800631 -1.58382800 + 7 8 .436402463 18.4013930 20.6556904 -1.65180864 + 8 9 .569893938 23.3246421 25.8390577 -1.71838886 + + type smt nmt sws nws + 5 2.0429577 535 2.0429577 535 + spin Q xl vinf + 1 0.0000000 0.4893231 0.2372634 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .997541815 .997541815 1.85755919 -1.00000000 3.91034534 -5.15786347 + 3 -4.42962481 -4.42962481 -4.26629618 -5.15786347 -4.26629618 -5.15786347 + 1 4 1.31129304 2.06764648 2.96130184 -1.07205960 4.65314523 -4.17505647 + 3 -2.61655912 -2.45444188 -2.16684375 -4.17505647 -2.16684375 -4.17505647 + 2 3 -.830582532 .464810296 .923483483 -1.75472324 + 3 4 -.160043468 3.81379817 4.94951487 -1.39442787 + 4 5 .096342568 6.80213714 8.25426559 -1.44890687 + 5 6 .285011275 10.2220410 11.9505724 -1.51608522 + 6 7 .444769535 14.1320635 16.1253782 -1.58477599 + 7 8 .588938441 18.5466701 20.8008286 -1.65269905 + 8 9 .723623676 23.4701588 25.9842509 -1.71922296 + spin Q xl vinf + 2 0.0000000 0.5009062 0.1121560 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .845572564 .845572564 1.70595467 -1.00000000 3.75938852 -5.16467915 + 3 -4.60301855 -4.60301855 -4.44160913 -5.16467915 -4.44160913 -5.16467915 + 1 4 1.15439279 1.91288404 2.80777847 -1.07188237 4.50293650 -4.18278896 + 3 -2.78418147 -2.62429217 -2.34015227 -4.18278896 -2.34015227 -4.18278896 + 2 3 -.984128906 .300903935 .754054902 -1.75932154 + 3 4 -.308034206 3.66538324 4.79897698 -1.39336698 + 4 5 -.052378329 6.65580433 8.10691736 -1.44785328 + 5 6 .134985756 10.0764327 11.8044988 -1.51508206 + 6 7 .293356450 13.9866586 15.9798624 -1.58382949 + 7 8 .436209053 18.4011909 20.6554889 -1.65181008 + 8 9 .569702142 23.3244399 25.8388559 -1.71839022 + + type smt nmt sws nws + 6 2.0429577 535 2.0429577 535 + spin Q xl vinf + 1 0.0000000 0.4892096 0.2370668 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .997724992 .997724992 1.85774176 -1.00000000 3.91052870 -5.15790189 + 3 -4.42953858 -4.42953858 -4.26621976 -5.15790189 -4.26621976 -5.15790189 + 1 4 1.31145283 2.06781426 2.96147310 -1.07205920 4.65333016 -4.17510073 + 3 -2.61644358 -2.45433771 -2.16675701 -4.17510073 -2.16675701 -4.17510073 + 2 3 -.830393176 .464952023 .923600241 -1.75474474 + 3 4 -.159825167 3.81400667 4.94971278 -1.39442360 + 4 5 .096562527 6.80235450 8.25447571 -1.44890267 + 5 6 .285230092 10.2222624 11.9507881 -1.51608119 + 6 7 .444986167 14.1322872 16.1255971 -1.58477214 + 7 8 .589152452 18.5468952 20.8010496 -1.65269536 + 8 9 .723834914 23.4703847 25.9844733 -1.71921942 + spin Q xl vinf + 2 0.0000000 0.5009011 0.1123147 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .845737820 .845737820 1.70612043 -1.00000000 3.75956390 -5.16473321 + 3 -4.60294217 -4.60294217 -4.44154191 -5.16473321 -4.44154191 -5.16473321 + 1 4 1.15453460 1.91303399 2.80793334 -1.07188280 4.50311517 -4.18285368 + 3 -2.78407701 -2.62419830 -2.34007426 -4.18285368 -2.34007426 -4.18285368 + 2 3 -.983956221 .301032882 .754163594 -1.75936137 + 3 4 -.307836795 3.66557467 4.79916225 -1.39336601 + 4 5 -.052180353 6.65600249 8.10711245 -1.44785182 + 5 6 .135182511 10.0766333 11.8046976 -1.51508054 + 6 7 .293551557 13.9868604 15.9800631 -1.58382800 + 7 8 .436402462 18.4013930 20.6556904 -1.65180864 + 8 9 .569893937 23.3246421 25.8390577 -1.71838886 + + type smt nmt sws nws + 7 1.9188321 517 1.9188321 517 + spin Q xl vinf + 1 0.0000000 0.6309522 0.1836265 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 3 -.985298106 -.985298106 -.238431901 -1.00000000 + 1 3 -.890211711 -.084750871 .807528679 -1.16535360 + 2 3 -.913298442 1.27347131 2.24144753 -1.33403258 + 3 4 -.517466666 4.14277379 5.51099641 -1.36890816 + 4 5 -.274228534 7.42480234 9.11066605 -1.43769776 + 5 6 -.079974965 11.2574145 13.2421248 -1.50944411 + 6 7 .090638803 15.6647544 17.9423613 -1.58033423 + 7 8 .247729118 20.6527501 23.2217558 -1.64952516 + 8 9 .396288411 26.2222630 29.0831221 -1.71685893 + spin Q xl vinf + 2 0.0000000 0.6300900 0.1950958 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 3 -.970192990 -.970192990 -.223792722 -1.00000000 + 1 3 -.874760111 -.069583266 .822171796 -1.16534640 + 2 3 -.897586592 1.28821089 2.25522230 -1.33413068 + 3 4 -.501363830 4.15897098 5.52694047 -1.36880630 + 4 5 -.258292657 7.44131993 9.12716697 -1.43757835 + 5 6 -.064252511 11.2739662 13.2587600 -1.50932990 + 6 7 .106178497 15.6812355 17.9589678 -1.58023066 + 7 8 .263124640 20.6691225 23.2382676 -1.64943296 + 8 9 .411572003 26.2385175 29.0995162 -1.71677731 + + type smt nmt sws nws + 8 1.9188321 517 1.9188321 517 + spin Q xl vinf + 1 0.0000000 0.6309522 0.1836265 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 3 -.985298106 -.985298106 -.238431901 -1.00000000 + 1 3 -.890211711 -.084750871 .807528679 -1.16535360 + 2 3 -.913298442 1.27347131 2.24144753 -1.33403258 + 3 4 -.517466666 4.14277379 5.51099641 -1.36890816 + 4 5 -.274228534 7.42480234 9.11066605 -1.43769776 + 5 6 -.079974965 11.2574145 13.2421248 -1.50944411 + 6 7 .090638803 15.6647544 17.9423613 -1.58033423 + 7 8 .247729118 20.6527501 23.2217558 -1.64952516 + 8 9 .396288411 26.2222630 29.0831221 -1.71685893 + spin Q xl vinf + 2 0.0000000 0.6300900 0.1950958 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 3 -.970192990 -.970192990 -.223792722 -1.00000000 + 1 3 -.874760111 -.069583266 .822171796 -1.16534640 + 2 3 -.897586592 1.28821089 2.25522230 -1.33413068 + 3 4 -.501363830 4.15897098 5.52694047 -1.36880630 + 4 5 -.258292657 7.44131993 9.12716697 -1.43757835 + 5 6 -.064252511 11.2739662 13.2587600 -1.50932990 + 6 7 .106178498 15.6812355 17.9589678 -1.58023066 + 7 8 .263124640 20.6691225 23.2382676 -1.64943296 + 8 9 .411572003 26.2385175 29.0995162 -1.71677731 + + type smt nmt sws nws + 9 1.9188321 517 1.9188321 517 + spin Q xl vinf + 1 0.0000000 0.6250229 0.1469342 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 3 -.993497498 -.993497498 -.246054473 -1.00000000 + 1 3 -.899059127 -.093079807 .799397619 -1.16462014 + 2 3 -.922887726 1.26525692 2.23355721 -1.33310467 + 3 4 -.528113919 4.13364118 5.50213640 -1.36841965 + 4 5 -.285529747 7.41516279 9.10125239 -1.43732441 + 5 6 -.091756412 11.2474042 13.2323078 -1.50913251 + 6 7 .078482100 15.6544473 17.9322235 -1.58006396 + 7 8 .235268829 20.6421943 23.2113511 -1.64928551 + 8 9 .383576658 26.2114931 29.0724888 -1.71664330 + spin Q xl vinf + 2 0.0000000 0.6238684 0.1555089 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 3 -.979974679 -.979974679 -.232923586 -1.00000000 + 1 3 -.885256272 -.079507425 .812507123 -1.16457793 + 2 3 -.908881929 1.27845410 2.24590055 -1.33314667 + 3 4 -.513806967 4.14810578 5.51638625 -1.36830391 + 4 5 -.271404014 7.42989053 9.11597552 -1.43719854 + 5 6 -.077845115 11.2621444 13.2471315 -1.50901434 + 6 7 .092211572 15.6691095 17.9470055 -1.57995737 + 7 8 .248854515 20.6567469 23.2260350 -1.64919065 + 8 9 .397049926 26.2259295 29.0870559 -1.71655912 + + Energy parameters ... energy reset + | npr(mt) .ne. npr + | | e < e1(ws) + t e l spin n mt E D(mt) | | | e > e2 + 1 1 0 down 4 4 2.9398014 -6.353 * - - * + up 4 4 2.9377431 -6.364 * - - * + 1 down 4 4 3.8203471 -5.196 * - - * + up 4 4 3.8203849 -5.210 * - - * + 2 down 3 3 0.6788812 -1.870 * - - - + up 3 3 0.6689479 -1.889 * - - - + 3 down 4 4 0.5371668 2.461 - - * - + up 4 4 0.5555677 2.453 - - * - + 4 down 5 5 0.5485086 3.615 - - * - + up 5 5 0.5906072 3.599 - - * - + 5 down 6 6 0.5777247 4.688 - - * - + up 6 6 0.6287162 4.672 - - * - + 6 down 7 7 0.6122509 5.731 - - * - + up 7 7 0.6398809 5.725 - - * - + 7 down 8 8 0.6499568 6.760 - - * - + up 8 8 0.6573583 6.760 - - * - + 8 down 9 9 0.6332231 7.794 - - * - + up 9 9 0.6601892 7.790 - - * - + 2 0 down 3 3 -6.7295009 -6.352 * - - - + up 3 3 -6.7438137 -6.363 * - - - + 1 down 3 3 -3.8203244 -5.195 * - - - + up 3 3 -3.8341151 -5.210 * - - - + 2 down 3 3 0.2838878 0.280 - - * - + up 3 3 0.2603582 0.325 - - * - + 3 down 4 4 0.4156338 2.529 - - * - + up 4 4 0.3960376 2.542 - - * - + 4 down 5 5 -0.1303699 3.900 - - * - + up 5 5 -0.1525392 3.911 - - * - + 5 down 6 6 -1.3127464 5.327 - - * - + up 6 6 -1.3516999 5.342 - - * - + 6 down 7 7 -2.1133490 6.516 - - * - + up 7 7 -2.1918541 6.540 - - * - + 7 down 8 8 -2.3730693 7.526 - - * - + up 8 8 -2.4680642 7.552 - - * - + 8 down 9 9 -2.3823366 8.479 - - * - + up 9 9 -2.4649580 8.499 - - * - + 2 1 0 down 4 4 2.9398854 -6.353 * - - * + up 4 4 2.9378060 -6.364 * - - * + 1 down 4 4 3.8204364 -5.196 * - - * + up 4 4 3.8204594 -5.210 * - 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in, 0.001m added, 0.028m total + + splitting parameters for structure functions. + nstgm gcut nstrm rcut lmx t2 eta + 440 3.3290908 440 29.2054763 10 -0.2000000 0.2188720 + -1.1000000 0.2147439 + -2.0000000 0.2133636 + EIGEN: Allocating arrays for the diagonalization. + EIGEN: Starting the k-point loop. + TIME: EIGEN: 0.028m in, 4.173m added, 4.201m total + + Cpulog for EIGEN: + FC+VI FC junk STRC O+T Int + 1.9139 .00110 .12231 .02968 + O+H Mt Diag + 1.8764 .11366 .02138 + + Electron entropy + T = 315.786772 K + S/k = .618913322 + N = 110.999999 + + Eigenvalue sum: -138.505132477504 + fermi energy = 8.9821521952892E-01 + D(ef) = 9.2405419213911E+01 + eigenvalues within 1127.99999 mRy of E Fermi ...496150 + + TIME: FERMI: 4.201m in, 0.010m added, 4.211m total + TIME: EIGEN0: 0.028m in, 4.183m added, 4.211m total + + + +---------------------------- BRIANNA --------------------------------+ + + *********************************************** + Initialization of the DMFT code + *********************************************** + + Readin: Setting the temperature to 2.000000000000000E-003 + Readin: Info: Since nmats_tail < 1 the dynamical part of the asymptotics can not be calculated. + Readin: The self-energies should be converged and checked before the Jij calcul + ation. + Readin: Skipping the DMFT loop (maxiter = 0, maxsolveriter = 0) + + *********************************************** + Formated and processed input data + *********************************************** + matsubara + 1200 60 60 0 ! nmats nmats_head nmats_log nmats_tail + + energymesh + 1001 -1.00 1.00 0.010 ! nemesh emin emax eim + + inputoutput + F F ! readsig csc + + convergency + 1.00E-06 1.00E-04 0 0 ! ndelta sigma_acc maxiter maxsolveriter + + projection + 1 ! basis_type + + verbose + UppASD + + mixing + 3 0.15000 0.01000 ! mix_method max_slope sigdiff_factor + + cluster + 9 ! ntot [eV] [UJ] [Cf] + 1 2 1 1 0 ! id + 2 2 1 1 0 ! id + 3 2 1 1 0 ! id + 4 2 1 1 0 ! id + 5 2 1 1 0 ! id + 6 2 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0.00000000040 -0.00000000000 0.00000000040 -0.00000000000 0.00000000000 + + *********************************************** + ID 0102010100-obs Spherically averaged Coloumb parameters + *********************************************** + + Setting sigma=0! + Jij: The chemical potential is taken from the LDA calculation. + + Index of cluster, used for the Jij projection: 1 + + Start calculating Lichtenstein's formula. + + INFO: Localised basis will be constructed using projections of BRIANNA + You have chosen MTH projection + + The following chemical potential will be used: 0.898215 + + List of neighbours will be generated automatically + Radius of cluster to look for neighbours [in a] : 9.0000 + Maximal translations in each direction 3 3 4 + Total number of generated neighbours: 258 + INFO: UppASD outfile (jfile) will be produced + Number of generated inequivalent neighbours: 258 + + + ----- Exchange parameters: initialisation ----- + Structural information: + Central 3 (type 3) at 0.00000 2.75900 0.00000 + Neighbor 8 (type 8) at -3.18582 5.51800 0.00000 ; dist: 4.2144 a.u. (d/a= 2.2302 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 5.51800 0.00000 ; dist: 4.2144 a.u. (d/a= 2.2302 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 0.00000 -3.32025 ; dist: 4.3170 a.u. (d/a= 2.2844 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 0.00000 3.32025 ; dist: 4.3170 a.u. (d/a= 2.2844 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -1.37950 0.00000 ; dist: 4.7787 a.u. (d/a= 2.5288 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -1.37950 -0.00000 ; dist: 4.7787 a.u. (d/a= 2.5288 )[ 1 ] + Neighbor 6 (type 6) at 0.00000 6.53331 -3.32025 ; dist: 5.0269 a.u. (d/a= 2.6601 )[ 1 ] + Neighbor 6 (type 6) at 0.00000 6.53331 3.32025 ; dist: 5.0269 a.u. (d/a= 2.6601 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 2.25134 3.32025 ; dist: 5.1466 a.u. (d/a= 2.7235 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 2.25134 -3.32025 ; dist: 5.1466 a.u. (d/a= 2.7235 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 2.25134 -3.32025 ; dist: 5.1466 a.u. (d/a= 2.7235 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 2.25134 3.32025 ; dist: 5.1466 a.u. (d/a= 2.7235 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 2.75900 -6.64050 ; dist: 6.6405 a.u. (d/a= 3.5140 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 2.75900 6.64050 ; dist: 6.6405 a.u. (d/a= 3.5140 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 0.00000 0.00000 ; dist: 6.9433 a.u. (d/a= 3.6743 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -0.00000 -0.00000 ; dist: 6.9433 a.u. (d/a= 3.6743 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 9.65650 0.00000 ; dist: 7.2996 a.u. (d/a= 3.8628 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 9.65650 0.00000 ; dist: 7.2996 a.u. (d/a= 3.8628 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 4.13850 0.00000 ; dist: 7.2996 a.u. (d/a= 3.8628 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 4.13850 0.00000 ; dist: 7.2996 a.u. (d/a= 3.8628 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 5.51800 -6.64050 ; dist: 7.8650 a.u. (d/a= 4.1620 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 5.51800 6.64050 ; dist: 7.8650 a.u. (d/a= 4.1620 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 5.51800 -6.64050 ; dist: 7.8650 a.u. (d/a= 4.1620 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 5.51800 6.64050 ; dist: 7.8650 a.u. (d/a= 4.1620 )[ 1 ] + Neighbor 6 (type 6) at -0.00000 -4.50269 3.32025 ; dist: 7.9847 a.u. (d/a= 4.2253 )[ 1 ] + Neighbor 6 (type 6) at -0.00000 -4.50269 -3.32025 ; dist: 7.9847 a.u. (d/a= 4.2253 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -1.37950 6.64050 ; dist: 8.1812 a.u. (d/a= 4.3293 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -1.37950 6.64050 ; dist: 8.1812 a.u. (d/a= 4.3293 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -1.37950 -6.64050 ; dist: 8.1812 a.u. (d/a= 4.3293 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -1.37950 -6.64050 ; dist: 8.1812 a.u. (d/a= 4.3293 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 7.76934 -3.32025 ; dist: 8.2547 a.u. (d/a= 4.3682 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 7.76934 3.32025 ; dist: 8.2547 a.u. (d/a= 4.3682 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 7.76934 -3.32025 ; dist: 8.2547 a.u. (d/a= 4.3682 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 7.76934 3.32025 ; dist: 8.2547 a.u. (d/a= 4.3682 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 -5.51800 -0.00000 ; dist: 8.8689 a.u. (d/a= 4.6932 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 -5.51800 -0.00000 ; dist: 8.8689 a.u. (d/a= 4.6932 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 -3.26666 3.32025 ; dist: 8.9076 a.u. (d/a= 4.7137 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 -3.26666 -3.32025 ; dist: 8.9076 a.u. (d/a= 4.7137 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -3.26666 3.32025 ; dist: 8.9076 a.u. (d/a= 4.7137 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -3.26666 -3.32025 ; dist: 8.9076 a.u. (d/a= 4.7137 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 11.03600 -3.32025 ; dist: 8.9181 a.u. (d/a= 4.7193 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 11.03600 3.32025 ; dist: 8.9181 a.u. (d/a= 4.7193 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 0.00000 -6.64050 ; dist: 9.6076 a.u. (d/a= 5.0841 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 0.00000 6.64050 ; dist: 9.6076 a.u. (d/a= 5.0841 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -0.00000 6.64050 ; dist: 9.6076 a.u. (d/a= 5.0841 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -0.00000 -6.64050 ; dist: 9.6076 a.u. (d/a= 5.0841 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 9.65650 -6.64050 ; dist: 9.8682 a.u. (d/a= 5.2220 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 9.65650 6.64050 ; dist: 9.8682 a.u. (d/a= 5.2220 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 9.65650 -6.64050 ; dist: 9.8682 a.u. (d/a= 5.2220 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 4.13850 6.64050 ; dist: 9.8682 a.u. (d/a= 5.2220 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 9.65650 6.64050 ; dist: 9.8682 a.u. (d/a= 5.2220 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 4.13850 -6.64050 ; dist: 9.8682 a.u. (d/a= 5.2220 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 4.13850 -6.64050 ; dist: 9.8682 a.u. (d/a= 5.2220 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 4.13850 6.64050 ; dist: 9.8682 a.u. (d/a= 5.2220 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 1.01531 -3.32025 ; dist: 10.2669 a.u. (d/a= 5.4330 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 1.01531 3.32025 ; dist: 10.2669 a.u. (d/a= 5.4330 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 1.01531 -3.32025 ; dist: 10.2669 a.u. (d/a= 5.4330 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 1.01531 3.32025 ; dist: 10.2669 a.u. (d/a= 5.4330 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 0.00000 -9.96075 ; dist: 10.3358 a.u. (d/a= 5.4695 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 0.00000 9.96075 ; dist: 10.3358 a.u. (d/a= 5.4695 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 11.03600 0.00000 ; dist: 10.4454 a.u. (d/a= 5.5275 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 11.03600 0.00000 ; dist: 10.4454 a.u. (d/a= 5.5275 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 5.51800 -3.32025 ; dist: 10.4872 a.u. (d/a= 5.5496 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 5.51800 -3.32025 ; dist: 10.4872 a.u. (d/a= 5.5496 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 5.51800 3.32025 ; dist: 10.4872 a.u. (d/a= 5.5496 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 5.51800 3.32025 ; dist: 10.4872 a.u. (d/a= 5.5496 )[ 1 ] + Neighbor 6 (type 6) at 0.00000 6.53331 -9.96075 ; dist: 10.6518 a.u. (d/a= 5.6367 )[ 1 ] + Neighbor 6 (type 6) at 0.00000 6.53331 9.96075 ; dist: 10.6518 a.u. (d/a= 5.6367 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 2.25134 -9.96075 ; dist: 10.7089 a.u. (d/a= 5.6669 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 2.25134 9.96075 ; dist: 10.7089 a.u. (d/a= 5.6669 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 2.25134 -9.96075 ; dist: 10.7089 a.u. (d/a= 5.6669 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 2.25134 9.96075 ; dist: 10.7089 a.u. (d/a= 5.6669 )[ 1 ] + Neighbor 3 (type 3) at -0.00000 -8.27700 -0.00000 ; dist: 11.0360 a.u. (d/a= 5.8400 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 13.79500 0.00000 ; dist: 11.0360 a.u. (d/a= 5.8400 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 8.27700 0.00000 ; dist: 11.0360 a.u. (d/a= 5.8400 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 -2.75900 0.00000 ; dist: 11.0360 a.u. (d/a= 5.8400 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 -2.75900 -0.00000 ; dist: 11.0360 a.u. (d/a= 5.8400 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 8.27700 0.00000 ; dist: 11.0360 a.u. (d/a= 5.8400 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 -5.51800 6.64050 ; dist: 11.0795 a.u. (d/a= 5.8630 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 -5.51800 -6.64050 ; dist: 11.0795 a.u. (d/a= 5.8630 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 -5.51800 6.64050 ; dist: 11.0795 a.u. (d/a= 5.8630 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 -5.51800 -6.64050 ; dist: 11.0795 a.u. (d/a= 5.8630 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 13.28734 -3.32025 ; dist: 11.7079 a.u. (d/a= 6.1956 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 13.28734 3.32025 ; dist: 11.7079 a.u. (d/a= 6.1956 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 13.28734 -3.32025 ; dist: 11.7079 a.u. (d/a= 6.1956 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 13.28734 3.32025 ; dist: 11.7079 a.u. (d/a= 6.1956 )[ 1 ] + Neighbor 2 (type 2) at -11.94682 4.13850 -0.00000 ; dist: 12.0262 a.u. (d/a= 6.3640 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 -6.89750 -0.00000 ; dist: 12.0262 a.u. (d/a= 6.3640 )[ 1 ] + Neighbor 1 (type 1) at 11.94682 4.13850 0.00000 ; dist: 12.0262 a.u. (d/a= 6.3640 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 -6.89750 -0.00000 ; dist: 12.0262 a.u. (d/a= 6.3640 )[ 1 ] + Neighbor 6 (type 6) at -0.00000 -4.50269 9.96075 ; dist: 12.3267 a.u. (d/a= 6.5230 )[ 1 ] + Neighbor 6 (type 6) at -0.00000 -4.50269 -9.96075 ; dist: 12.3267 a.u. (d/a= 6.5230 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 11.03600 -6.64050 ; dist: 12.3775 a.u. (d/a= 6.5499 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 11.03600 6.64050 ; dist: 12.3775 a.u. (d/a= 6.5499 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 11.03600 -6.64050 ; dist: 12.3775 a.u. (d/a= 6.5499 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 11.03600 6.64050 ; dist: 12.3775 a.u. (d/a= 6.5499 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 7.76934 -9.96075 ; dist: 12.5033 a.u. (d/a= 6.6165 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 7.76934 9.96075 ; dist: 12.5033 a.u. (d/a= 6.6165 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 7.76934 -9.96075 ; dist: 12.5033 a.u. (d/a= 6.6165 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 7.76934 9.96075 ; dist: 12.5033 a.u. (d/a= 6.6165 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 -8.78466 3.32025 ; dist: 12.6288 a.u. (d/a= 6.6829 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 -8.78466 -3.32025 ; dist: 12.6288 a.u. (d/a= 6.6829 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 -8.78466 3.32025 ; dist: 12.6288 a.u. (d/a= 6.6829 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 -8.78466 -3.32025 ; dist: 12.6288 a.u. (d/a= 6.6829 )[ 1 ] + Neighbor 3 (type 3) at -0.00000 -8.27700 6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 13.79500 -6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 3 (type 3) at -0.00000 -8.27700 -6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 13.79500 6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 8.27700 -6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 8.27700 6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 -2.75900 -6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 -2.75900 6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 -2.75900 -6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 -2.75900 6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 8.27700 -6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 8.27700 6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 -3.26666 9.96075 ; dist: 12.9437 a.u. (d/a= 6.8495 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 -3.26666 -9.96075 ; dist: 12.9437 a.u. (d/a= 6.8495 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -3.26666 -9.96075 ; dist: 12.9437 a.u. (d/a= 6.8495 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -3.26666 9.96075 ; dist: 12.9437 a.u. (d/a= 6.8495 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 11.03600 -9.96075 ; dist: 12.9509 a.u. (d/a= 6.8533 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 11.03600 9.96075 ; dist: 12.9509 a.u. (d/a= 6.8533 )[ 1 ] + Neighbor 7 (type 7) at 12.74328 0.00000 0.00000 ; dist: 13.0385 a.u. (d/a= 6.8997 )[ 1 ] + Neighbor 8 (type 8) at -12.74328 -0.00000 -0.00000 ; dist: 13.0385 a.u. (d/a= 6.8997 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 -5.51800 -3.32025 ; dist: 13.0720 a.u. (d/a= 6.9174 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 -5.51800 -3.32025 ; dist: 13.0720 a.u. (d/a= 6.9174 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 -5.51800 3.32025 ; dist: 13.0720 a.u. (d/a= 6.9174 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 -5.51800 3.32025 ; dist: 13.0720 a.u. (d/a= 6.9174 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 2.75900 -13.28099 ; dist: 13.2810 a.u. (d/a= 7.0280 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 2.75900 13.28099 ; dist: 13.2810 a.u. (d/a= 7.0280 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 12.05131 -3.32025 ; dist: 13.7374 a.u. (d/a= 7.2695 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 12.05131 3.32025 ; dist: 13.7374 a.u. (d/a= 7.2695 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 12.05131 -3.32025 ; dist: 13.7374 a.u. (d/a= 7.2695 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 12.05131 3.32025 ; dist: 13.7374 a.u. (d/a= 7.2695 )[ 1 ] + Neighbor 2 (type 2) at -11.94682 4.13850 6.64050 ; dist: 13.7377 a.u. (d/a= 7.2697 )[ 1 ] + Neighbor 2 (type 2) at -11.94682 4.13850 -6.64050 ; dist: 13.7377 a.u. (d/a= 7.2697 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 -6.89750 6.64050 ; dist: 13.7377 a.u. (d/a= 7.2697 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 -6.89750 -6.64050 ; dist: 13.7377 a.u. (d/a= 7.2697 )[ 1 ] + Neighbor 1 (type 1) at 11.94682 4.13850 -6.64050 ; dist: 13.7377 a.u. (d/a= 7.2697 )[ 1 ] + Neighbor 1 (type 1) at 11.94682 4.13850 6.64050 ; dist: 13.7377 a.u. (d/a= 7.2697 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 -6.89750 6.64050 ; dist: 13.7377 a.u. (d/a= 7.2697 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 -6.89750 -6.64050 ; dist: 13.7377 a.u. (d/a= 7.2697 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 1.01531 -9.96075 ; dist: 13.9141 a.u. (d/a= 7.3630 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 1.01531 9.96075 ; dist: 13.9141 a.u. (d/a= 7.3630 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 1.01531 9.96075 ; dist: 13.9141 a.u. (d/a= 7.3630 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 1.01531 -9.96075 ; dist: 13.9141 a.u. (d/a= 7.3630 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 5.51800 -13.28099 ; dist: 13.9336 a.u. (d/a= 7.3734 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 5.51800 13.28099 ; dist: 13.9336 a.u. (d/a= 7.3734 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 5.51800 -13.28099 ; dist: 13.9336 a.u. (d/a= 7.3734 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 5.51800 13.28099 ; dist: 13.9336 a.u. (d/a= 7.3734 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 5.51800 -9.96075 ; dist: 14.0774 a.u. (d/a= 7.4494 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 5.51800 -9.96075 ; dist: 14.0774 a.u. (d/a= 7.4494 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 5.51800 9.96075 ; dist: 14.0774 a.u. (d/a= 7.4494 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 5.51800 9.96075 ; dist: 14.0774 a.u. (d/a= 7.4494 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -1.37950 -13.28099 ; dist: 14.1146 a.u. (d/a= 7.4691 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -1.37950 13.28099 ; dist: 14.1146 a.u. (d/a= 7.4691 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -1.37950 -13.28099 ; dist: 14.1146 a.u. (d/a= 7.4691 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -1.37950 13.28099 ; dist: 14.1146 a.u. (d/a= 7.4691 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 16.55400 0.00000 ; dist: 14.1581 a.u. (d/a= 7.4921 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 16.55400 0.00000 ; dist: 14.1581 a.u. (d/a= 7.4921 )[ 1 ] + Neighbor 9 (type 9) at -0.00000 -11.03600 -3.32025 ; dist: 14.1889 a.u. (d/a= 7.5085 )[ 1 ] + Neighbor 9 (type 9) at -0.00000 -11.03600 3.32025 ; dist: 14.1889 a.u. (d/a= 7.5085 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 15.17450 0.00000 ; dist: 14.3362 a.u. (d/a= 7.5864 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 15.17450 0.00000 ; dist: 14.3362 a.u. (d/a= 7.5864 )[ 1 ] + Neighbor 7 (type 7) at 12.74328 0.00000 -6.64050 ; dist: 14.6321 a.u. (d/a= 7.7430 )[ 1 ] + Neighbor 7 (type 7) at 12.74328 0.00000 6.64050 ; dist: 14.6321 a.u. (d/a= 7.7430 )[ 1 ] + Neighbor 8 (type 8) at -12.74328 -0.00000 6.64050 ; dist: 14.6321 a.u. (d/a= 7.7430 )[ 1 ] + Neighbor 8 (type 8) at -12.74328 -0.00000 -6.64050 ; dist: 14.6321 a.u. (d/a= 7.7430 )[ 1 ] + Neighbor 4 (type 4) at -13.45690 7.76934 -3.32025 ; dist: 14.7382 a.u. (d/a= 7.7991 )[ 1 ] + Neighbor 4 (type 4) at -13.45690 7.76934 3.32025 ; dist: 14.7382 a.u. (d/a= 7.7991 )[ 1 ] + Neighbor 5 (type 5) at 13.45690 7.76934 -3.32025 ; dist: 14.7382 a.u. (d/a= 7.7991 )[ 1 ] + Neighbor 5 (type 5) at 13.45690 7.76934 3.32025 ; dist: 14.7382 a.u. (d/a= 7.7991 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 0.00000 -13.28099 ; dist: 14.9865 a.u. (d/a= 7.9305 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 0.00000 13.28099 ; dist: 14.9865 a.u. (d/a= 7.9305 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -0.00000 -13.28099 ; dist: 14.9865 a.u. (d/a= 7.9305 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -0.00000 13.28099 ; dist: 14.9865 a.u. (d/a= 7.9305 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 13.28734 -9.96075 ; dist: 15.0089 a.u. (d/a= 7.9424 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 13.28734 9.96075 ; dist: 15.0089 a.u. (d/a= 7.9424 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 13.28734 -9.96075 ; dist: 15.0089 a.u. (d/a= 7.9424 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 13.28734 9.96075 ; dist: 15.0089 a.u. (d/a= 7.9424 )[ 1 ] + Neighbor 4 (type 4) at -13.45690 -3.26666 -3.32025 ; dist: 15.1136 a.u. (d/a= 7.9978 )[ 1 ] + Neighbor 4 (type 4) at -13.45690 -3.26666 3.32025 ; dist: 15.1136 a.u. (d/a= 7.9978 )[ 1 ] + Neighbor 5 (type 5) at 13.45690 -3.26666 -3.32025 ; dist: 15.1136 a.u. (d/a= 7.9978 )[ 1 ] + Neighbor 5 (type 5) at 13.45690 -3.26666 3.32025 ; dist: 15.1136 a.u. (d/a= 7.9978 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 9.65650 -13.28099 ; dist: 15.1548 a.u. (d/a= 8.0196 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 9.65650 13.28099 ; dist: 15.1548 a.u. (d/a= 8.0196 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 9.65650 -13.28099 ; dist: 15.1548 a.u. (d/a= 8.0196 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 4.13850 -13.28099 ; dist: 15.1548 a.u. (d/a= 8.0196 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 4.13850 13.28099 ; dist: 15.1548 a.u. (d/a= 8.0196 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 9.65650 13.28099 ; dist: 15.1548 a.u. (d/a= 8.0196 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 4.13850 -13.28099 ; dist: 15.1548 a.u. (d/a= 8.0196 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 4.13850 13.28099 ; dist: 15.1548 a.u. (d/a= 8.0196 )[ 1 ] + Neighbor 6 (type 6) at 0.00000 17.56931 -3.32025 ; dist: 15.1779 a.u. (d/a= 8.0318 )[ 1 ] + Neighbor 6 (type 6) at 0.00000 17.56931 3.32025 ; dist: 15.1779 a.u. (d/a= 8.0318 )[ 1 ] + Neighbor 8 (type 8) at -12.74328 11.03600 0.00000 ; dist: 15.1954 a.u. (d/a= 8.0411 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 -11.03600 -0.00000 ; dist: 15.1954 a.u. (d/a= 8.0411 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -11.03600 -0.00000 ; dist: 15.1954 a.u. (d/a= 8.0411 )[ 1 ] + Neighbor 7 (type 7) at 12.74328 11.03600 0.00000 ; dist: 15.1954 a.u. (d/a= 8.0411 )[ 1 ] + Neighbor 2 (type 2) at -11.94682 -6.89750 -0.00000 ; dist: 15.3615 a.u. (d/a= 8.1289 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -12.41550 -0.00000 ; dist: 15.3615 a.u. (d/a= 8.1289 )[ 1 ] + Neighbor 1 (type 1) at 11.94682 -6.89750 0.00000 ; dist: 15.3615 a.u. (d/a= 8.1289 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -12.41550 -0.00000 ; dist: 15.3615 a.u. (d/a= 8.1289 )[ 1 ] + Neighbor 5 (type 5) at -15.21547 2.25134 3.32025 ; dist: 15.5818 a.u. (d/a= 8.2455 )[ 1 ] + Neighbor 5 (type 5) at -15.21547 2.25134 -3.32025 ; dist: 15.5818 a.u. (d/a= 8.2455 )[ 1 ] + Neighbor 4 (type 4) at 15.21547 2.25134 -3.32025 ; dist: 15.5818 a.u. (d/a= 8.2455 )[ 1 ] + Neighbor 4 (type 4) at 15.21547 2.25134 3.32025 ; dist: 15.5818 a.u. (d/a= 8.2455 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 16.55400 -6.64050 ; dist: 15.6380 a.u. (d/a= 8.2753 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 16.55400 6.64050 ; dist: 15.6380 a.u. (d/a= 8.2753 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 16.55400 -6.64050 ; dist: 15.6380 a.u. (d/a= 8.2753 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 16.55400 6.64050 ; dist: 15.6380 a.u. (d/a= 8.2753 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 -8.78466 9.96075 ; dist: 15.7378 a.u. (d/a= 8.3281 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 -8.78466 -9.96075 ; dist: 15.7378 a.u. (d/a= 8.3281 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 -8.78466 9.96075 ; dist: 15.7378 a.u. (d/a= 8.3281 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 -8.78466 -9.96075 ; dist: 15.7378 a.u. (d/a= 8.3281 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 15.17450 -6.64050 ; dist: 15.7994 a.u. (d/a= 8.3607 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 15.17450 6.64050 ; dist: 15.7994 a.u. (d/a= 8.3607 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 15.17450 -6.64050 ; dist: 15.7994 a.u. (d/a= 8.3607 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 15.17450 6.64050 ; dist: 15.7994 a.u. (d/a= 8.3607 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 -5.51800 -13.28099 ; dist: 15.9701 a.u. (d/a= 8.4510 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 -5.51800 13.28099 ; dist: 15.9701 a.u. (d/a= 8.4510 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 -5.51800 13.28099 ; dist: 15.9701 a.u. (d/a= 8.4510 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 -5.51800 -13.28099 ; dist: 15.9701 a.u. (d/a= 8.4510 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 -5.51800 -9.96075 ; dist: 16.0957 a.u. (d/a= 8.5175 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 -5.51800 -9.96075 ; dist: 16.0957 a.u. (d/a= 8.5175 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 -5.51800 9.96075 ; dist: 16.0957 a.u. (d/a= 8.5175 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 -5.51800 9.96075 ; dist: 16.0957 a.u. (d/a= 8.5175 )[ 1 ] + Neighbor 7 (type 7) at -15.92909 5.51800 -0.00000 ; dist: 16.1663 a.u. (d/a= 8.5548 )[ 1 ] + Neighbor 8 (type 8) at 15.92909 5.51800 0.00000 ; dist: 16.1663 a.u. (d/a= 8.5548 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 -10.02069 -3.32025 ; dist: 16.3000 a.u. (d/a= 8.6256 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 -10.02069 3.32025 ; dist: 16.3000 a.u. (d/a= 8.6256 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 -10.02069 -3.32025 ; dist: 16.3000 a.u. (d/a= 8.6256 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 -10.02069 3.32025 ; dist: 16.3000 a.u. (d/a= 8.6256 )[ 1 ] + Neighbor 8 (type 8) at -12.74328 11.03600 -6.64050 ; dist: 16.5830 a.u. (d/a= 8.7753 )[ 1 ] + Neighbor 8 (type 8) at -12.74328 11.03600 6.64050 ; dist: 16.5830 a.u. (d/a= 8.7753 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 -11.03600 -6.64050 ; dist: 16.5830 a.u. (d/a= 8.7753 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 -11.03600 6.64050 ; dist: 16.5830 a.u. (d/a= 8.7753 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -11.03600 6.64050 ; dist: 16.5830 a.u. (d/a= 8.7753 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -11.03600 -6.64050 ; dist: 16.5830 a.u. (d/a= 8.7753 )[ 1 ] + Neighbor 7 (type 7) at 12.74328 11.03600 -6.64050 ; dist: 16.5830 a.u. (d/a= 8.7753 )[ 1 ] + Neighbor 7 (type 7) at 12.74328 11.03600 6.64050 ; dist: 16.5830 a.u. (d/a= 8.7753 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 12.05131 -9.96075 ; dist: 16.6406 a.u. (d/a= 8.8058 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 12.05131 9.96075 ; dist: 16.6406 a.u. (d/a= 8.8058 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 12.05131 -9.96075 ; dist: 16.6406 a.u. (d/a= 8.8058 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 12.05131 9.96075 ; dist: 16.6406 a.u. (d/a= 8.8058 )[ 1 ] + Neighbor 2 (type 2) at -11.94682 -6.89750 6.64050 ; dist: 16.7353 a.u. (d/a= 8.8559 )[ 1 ] + Neighbor 2 (type 2) at -11.94682 -6.89750 -6.64050 ; dist: 16.7353 a.u. (d/a= 8.8559 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -12.41550 6.64050 ; dist: 16.7353 a.u. (d/a= 8.8559 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -12.41550 -6.64050 ; dist: 16.7353 a.u. (d/a= 8.8559 )[ 1 ] + Neighbor 1 (type 1) at 11.94682 -6.89750 -6.64050 ; dist: 16.7353 a.u. (d/a= 8.8559 )[ 1 ] + Neighbor 1 (type 1) at 11.94682 -6.89750 6.64050 ; dist: 16.7353 a.u. (d/a= 8.8559 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -12.41550 6.64050 ; dist: 16.7353 a.u. (d/a= 8.8559 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -12.41550 -6.64050 ; dist: 16.7353 a.u. (d/a= 8.8559 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 0.00000 -16.60124 ; dist: 16.8289 a.u. (d/a= 8.9055 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 0.00000 16.60124 ; dist: 16.8289 a.u. (d/a= 8.9055 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 11.03600 -13.28099 ; dist: 16.8965 a.u. (d/a= 8.9412 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 11.03600 13.28099 ; dist: 16.8965 a.u. (d/a= 8.9412 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 11.03600 -13.28099 ; dist: 16.8965 a.u. (d/a= 8.9412 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 11.03600 13.28099 ; dist: 16.8965 a.u. (d/a= 8.9412 )[ 1 ] + ----- END of the table of neighbours ----- + N distinct sites: 9 + distinct sites: 1 2 3 4 5 6 7 8 9 + indices for type 1 [up] 1 2 3 4 5 + indices for type 1 [dn] 6 7 8 9 10 + indices for type 2 [up] 11 12 13 14 15 + indices for type 2 [dn] 16 17 18 19 20 + indices for type 3 [up] 21 22 23 24 25 + indices for type 3 [dn] 26 27 28 29 30 + indices for type 4 [up] 31 32 33 34 35 + indices for type 4 [dn] 36 37 38 39 40 + indices for type 5 [up] 41 42 43 44 45 + indices for type 5 [dn] 46 47 48 49 50 + indices for type 6 [up] 51 52 53 54 55 + indices for type 6 [dn] 56 57 58 59 60 + indices for type 7 [up] 61 62 63 64 65 + indices for type 7 [dn] 66 67 68 69 70 + indices for type 8 [up] 71 72 73 74 75 + indices for type 8 [dn] 76 77 78 79 80 + indices for type 9 [up] 81 82 83 84 85 + indices for type 9 [dn] 86 87 88 89 90 + Number of indices for each type 5 5 5 + 5 5 5 5 5 5 + maximal dimension 5 + + On-site exchange splitting (Delta) at the central atom (i\omega_n=1) + Re + 0.01090 0.00000 0.00271 -0.00000 0.00730 + 0.00000 0.01450 -0.00000 -0.00295 0.00000 + 0.00271 -0.00000 0.00916 0.00000 0.00271 + -0.00000 -0.00295 0.00000 0.01450 -0.00000 + 0.00730 0.00000 0.00271 -0.00000 0.01090 + Im + 0.00000 -0.00000 0.00002 -0.00000 -0.00000 + 0.00000 0.00000 -0.00000 -0.00001 0.00000 + -0.00002 0.00000 0.00000 0.00000 0.00002 + 0.00000 0.00001 -0.00000 0.00000 0.00000 + 0.00000 -0.00000 -0.00002 -0.00000 0.00000 + + Spin moment at the central site 0.15113 + J0_2 [mRy] 0.683044 + J0_1 [mRy] -0.180421 + J0 [mRy] (VERY rough) 0.502623 + NOTE: J0 is calculated without correct asymptotics of G + + ----- Table of calculated Jij parameters ----- + Neighbor dist.[au] Jij [mRy] + 1 4.21444 -0.000993 + 2 4.21444 -0.000993 + 3 4.31696 -0.000581 + 4 4.31696 -0.000581 + 5 4.77873 -0.000754 + 6 4.77873 -0.000757 + 7 5.02688 0.109582 + 8 5.02688 0.109582 + 9 5.14659 0.075271 + 10 5.14659 0.075271 + 11 5.14659 0.075023 + 12 5.14659 0.075023 + 13 6.64050 -0.000036 + 14 6.64050 -0.000036 + 15 6.94333 0.000077 + 16 6.94333 0.000077 + 17 7.29963 0.000305 + 18 7.29963 0.000304 + 19 7.29963 0.000304 + 20 7.29963 0.000301 + 21 7.86497 0.000008 + 22 7.86497 0.000008 + 23 7.86497 0.000008 + 24 7.86497 0.000008 + 25 7.98475 -0.002794 + 26 7.98475 -0.002794 + 27 8.18123 -0.000070 + 28 8.18123 -0.000072 + 29 8.18123 -0.000070 + 30 8.18123 -0.000072 + 31 8.25474 -0.000001 + 32 8.25474 -0.000001 + 33 8.25474 -0.000004 + 34 8.25474 -0.000004 + 35 8.86894 0.000011 + 36 8.86894 0.000011 + 37 8.90762 0.006187 + 38 8.90762 0.006187 + 39 8.90762 0.006029 + 40 8.90762 0.006029 + 41 8.91812 0.000003 + 42 8.91812 0.000003 + 43 9.60760 0.000039 + 44 9.60760 0.000039 + 45 9.60760 0.000039 + 46 9.60760 0.000039 + 47 9.86817 0.000387 + 48 9.86817 0.000387 + 49 9.86817 0.000383 + 50 9.86817 0.000383 + 51 9.86817 0.000383 + 52 9.86817 0.000383 + 53 9.86817 0.000388 + 54 9.86817 0.000388 + 55 10.26691 -0.002948 + 56 10.26691 -0.002948 + 57 10.26691 -0.002987 + 58 10.26691 -0.002987 + 59 10.33579 -0.000004 + 60 10.33579 -0.000004 + 61 10.44541 -0.000001 + 62 10.44541 -0.000001 + 63 10.48719 0.000002 + 64 10.48719 0.000002 + 65 10.48719 0.000002 + 66 10.48719 0.000002 + 67 10.65185 -0.002694 + 68 10.65185 -0.002694 + 69 10.70887 0.001252 + 70 10.70887 0.001252 + 71 10.70887 0.001265 + 72 10.70887 0.001265 + 73 11.03600 0.000079 + 74 11.03600 0.000079 + 75 11.03600 0.000106 + 76 11.03600 0.000106 + 77 11.03600 0.000107 + 78 11.03600 0.000107 + 79 11.07946 -0.000003 + 80 11.07946 -0.000003 + 81 11.07946 -0.000003 + 82 11.07946 -0.000003 + 83 11.70793 0.001585 + 84 11.70793 0.001585 + 85 11.70793 0.001634 + 86 11.70793 0.001634 + 87 12.02620 0.000018 + 88 12.02620 0.000018 + 89 12.02620 0.000018 + 90 12.02620 0.000018 + 91 12.32674 0.000337 + 92 12.32674 0.000337 + 93 12.37751 -0.000002 + 94 12.37751 -0.000002 + 95 12.37751 -0.000002 + 96 12.37751 -0.000002 + 97 12.50333 0.001407 + 98 12.50333 0.001407 + 99 12.50333 0.001412 + 100 12.50333 0.001412 + 101 12.62876 -0.001345 + 102 12.62876 -0.001345 + 103 12.62876 -0.001340 + 104 12.62876 -0.001340 + 105 12.87981 -0.000043 + 106 12.87981 -0.000043 + 107 12.87981 -0.000043 + 108 12.87981 -0.000043 + 109 12.87981 -0.000024 + 110 12.87981 -0.000024 + 111 12.87981 -0.000024 + 112 12.87981 -0.000024 + 113 12.87981 -0.000023 + 114 12.87981 -0.000023 + 115 12.87981 -0.000023 + 116 12.87981 -0.000023 + 117 12.94365 -0.000495 + 118 12.94365 -0.000495 + 119 12.94365 -0.000570 + 120 12.94365 -0.000570 + 121 12.95088 -0.000002 + 122 12.95088 -0.000002 + 123 13.03853 0.000005 + 124 13.03853 0.000005 + 125 13.07202 0.000000 + 126 13.07202 0.000000 + 127 13.07202 0.000000 + 128 13.07202 0.000000 + 129 13.28099 0.000111 + 130 13.28099 0.000111 + 131 13.73740 -0.001189 + 132 13.73740 -0.001189 + 133 13.73740 -0.001208 + 134 13.73740 -0.001208 + 135 13.73775 -0.000027 + 136 13.73775 -0.000027 + 137 13.73775 -0.000026 + 138 13.73775 -0.000026 + 139 13.73775 -0.000026 + 140 13.73775 -0.000026 + 141 13.73775 -0.000026 + 142 13.73775 -0.000026 + 143 13.91409 0.000359 + 144 13.91409 0.000359 + 145 13.91409 0.000349 + 146 13.91409 0.000349 + 147 13.93364 -0.000001 + 148 13.93364 -0.000001 + 149 13.93364 -0.000001 + 150 13.93364 -0.000001 + 151 14.07741 0.000004 + 152 14.07741 0.000004 + 153 14.07741 0.000004 + 154 14.07741 0.000004 + 155 14.11457 -0.000048 + 156 14.11457 -0.000048 + 157 14.11457 -0.000048 + 158 14.11457 -0.000048 + 159 14.15809 -0.000001 + 160 14.15809 -0.000001 + 161 14.18894 -0.000003 + 162 14.18894 -0.000003 + 163 14.33619 -0.000045 + 164 14.33619 -0.000044 + 165 14.63213 0.000001 + 166 14.63213 0.000001 + 167 14.63213 0.000001 + 168 14.63213 0.000001 + 169 14.73824 0.000274 + 170 14.73824 0.000274 + 171 14.73824 0.000282 + 172 14.73824 0.000282 + 173 14.98648 0.000001 + 174 14.98648 0.000001 + 175 14.98648 0.000001 + 176 14.98648 0.000001 + 177 15.00894 -0.000410 + 178 15.00894 -0.000410 + 179 15.00894 -0.000422 + 180 15.00894 -0.000422 + 181 15.11359 0.000069 + 182 15.11359 0.000069 + 183 15.11359 0.000100 + 184 15.11359 0.000100 + 185 15.15485 0.000013 + 186 15.15485 0.000013 + 187 15.15485 0.000012 + 188 15.15485 0.000012 + 189 15.15485 0.000012 + 190 15.15485 0.000012 + 191 15.15485 0.000013 + 192 15.15485 0.000013 + 193 15.17793 -0.000538 + 194 15.17793 -0.000538 + 195 15.19539 -0.000000 + 196 15.19539 -0.000002 + 197 15.19539 -0.000002 + 198 15.19539 -0.000000 + 199 15.36146 0.000008 + 200 15.36146 0.000008 + 201 15.36146 0.000008 + 202 15.36146 0.000008 + 203 15.58179 0.001187 + 204 15.58179 0.001187 + 205 15.58179 0.001180 + 206 15.58179 0.001180 + 207 15.63802 -0.000000 + 208 15.63802 -0.000000 + 209 15.63802 -0.000000 + 210 15.63802 -0.000000 + 211 15.73779 -0.000366 + 212 15.73779 -0.000366 + 213 15.73779 -0.000321 + 214 15.73779 -0.000321 + 215 15.79944 0.000022 + 216 15.79944 0.000022 + 217 15.79944 0.000022 + 218 15.79944 0.000022 + 219 15.97007 0.000002 + 220 15.97007 0.000002 + 221 15.97007 0.000002 + 222 15.97007 0.000002 + 223 16.09566 -0.000000 + 224 16.09566 -0.000000 + 225 16.09566 -0.000000 + 226 16.09566 -0.000000 + 227 16.16627 -0.000000 + 228 16.16627 -0.000000 + 229 16.29998 -0.000383 + 230 16.29998 -0.000383 + 231 16.29998 -0.000333 + 232 16.29998 -0.000333 + 233 16.58300 -0.000000 + 234 16.58300 -0.000000 + 235 16.58300 -0.000001 + 236 16.58300 -0.000001 + 237 16.58300 -0.000001 + 238 16.58300 -0.000001 + 239 16.58300 -0.000000 + 240 16.58300 -0.000000 + 241 16.64057 -0.000175 + 242 16.64057 -0.000175 + 243 16.64057 -0.000170 + 244 16.64057 -0.000170 + 245 16.73531 -0.000014 + 246 16.73531 -0.000014 + 247 16.73531 -0.000014 + 248 16.73531 -0.000014 + 249 16.73531 -0.000014 + 250 16.73531 -0.000014 + 251 16.73531 -0.000014 + 252 16.73531 -0.000014 + 253 16.82894 -0.000001 + 254 16.82894 -0.000001 + 255 16.89649 -0.000002 + 256 16.89649 -0.000002 + 257 16.89649 -0.000002 + 258 16.89649 -0.000002 + ------------------ END --------------------- + + Positive Jij = FM coupling + Negative Jij = AFM coupling + + Signs are already flipped according to the spin directions. + Assumed magnetic order (types): 1.0 1.0 1.0 1.0 1.0 1.0 -1.0 -1.0 -1.0 + TO BE CHECKED WHEN THERE ARE SEVERAL L-ORBITALS PER SITE + + +---------------------------- END OF BRIANNA -----------------------------+ + + + TIME: DMFT: 4.211m in, 5.473m added, 9.684m total + ***main: Stop before density. + + TIME: rspt: 0.007m in, 9.678m added, 9.684m total + + Cpulog for DIAGONAL: + Total Cholesky + + .11222 .01488 + diff --git a/data/CrNiP/RSPt/Jij/out-4 b/data/CrNiP/RSPt/Jij/out-4 new file mode 100644 index 0000000..b38d720 --- /dev/null +++ b/data/CrNiP/RSPt/Jij/out-4 @@ -0,0 +1,3145 @@ + MPI RSPT + RSPt version number: rspt.6.0102221136 + Git hash of master, current: exported + compiler flags : -O2 -ftz -xHost -Nverbose -Nmkl -Nmpi -mkl=sequential + + MPI Task Configuration + Tasks in k-point parallelization: 100 + Tasks in intra-k-point parallelization: 1 + Total MPI tasks: 100 + FFT Configuration + single-threaded FFTW3 + + + + + RSPT + OUTPUT for : + LABEL + time date host + 18.31 25 Feb 2022 n1684 + +c Parameters (para.glo): + integer ncqpar, ntppar, nclpar, nlmpar, nsdpar, nthpar + > , nchpar, norpar, nrppar, nktpar, nttpar, nespar + > , ntlpar, nylpar, optpar, nptpar, ntepar + parameter ( + > ncqpar= N/A + > , ntppar= 9, nclpar= 9 + > , nlmpar= 8, nsdpar= 2 + > , nthpar= 729, nchpar= 153 + > , norpar= 96, nrppar= 543 + > , nktpar= 8000, nttpar= 0 + > , nespar= 2, ntlpar= 3 + > , nylpar= 48, optpar= 5000 + > ) + parameter (nptpar = nrppar + 100, ntepar = ntlpar * nespar) +c fix these + integer nftpar, nprpar, nkwpar, newpar, nutpar + parameter (nftpar=512, nprpar=9, nkwpar=1, newpar=1, nutpar=1) + +readin: DMFT requires that prnt(7) and prnt(8) are set to T + + ntype lm lmwp valence + 9 8 8 111.0 + warpin warpmt pmix + T T 0.050 + fulrel spipol iterations + F T 1 + control variables : + + 1 + 2 + 3 + 4 + 5 + 6 + 7 + FFTFFFTTTFFFFFFFFFFFTFTFFFFFFFFTFFFFTFFFFFFFTFFFFFFFFFFFFFFFTFFFFFTTFFFF + + Exchange-Correlation function ... + Perdew and Wang 1992 + with PBE 96 gradient corrections + + ntl . nes . . . . log(epst) + 3 1 2 1 1 0.0 0.0 -38.000 + tail ( t )**2 ( tR )**2 . ? . . . + 1 -0.2000000 -0.7142129 0.000 0 0 0 1 + 2 -1.1000000 -3.9281707 0.000 0 0 0 1 + 3 -2.0000000 -7.1421286 0.000 0 0 0 1 + + Bravais lattice basis / 1.88972598 ... R(i,j) = R_i(j) + 5.05758865624770 .000000000000010 .000000000000000 + -2.92000017213500 5.84000034427000 .000000000000000 + .000000000000000 .000000000000001 3.51400020715151 + + Reciprocal lattice basis * 1.88972598 / twopi ... G(i,j) = G_i(j) + .197722683272133 .098861341636066 -.000000000000000 + -.000000000000000 .171232866618092 -.000000000000000 + .000000000000000 .000000000000000 .284575965011286 + + unit cell volume: + 103.790632819223 * 1.88972598**3 + 24.7781883897230 * 1.88972598**3 * 4pi/3 + + Procedures: + Diagonalization ... 2 + + Brillouin zone integration ... + + Brillouin zone vectors : 1 point sets + set nkbz iwsum + 1 8000 8000 + + Integration method: + Special points with Fermi smearing ... + kT(mRy) Ecut/kT + 2.000 564.000 + Spin axis ... + x y z + 0.00000000000000 0.00000000000000 0.00000000000000 + alpha beta gamma + 0.00000000000000 0.00000000000000 0.00000000000000 + Field strength Field star Mix Ratio + 0.0000 1 0.100000 + Type Z e Sites Harmonics + 1 28.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0880900 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 2.723071117E-06 543 + G*t/2pi: 1 2 3 + 2.5000000000000E-01 0.0000000000000E+00 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 2 28.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0880900 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 2.723071117E-06 543 + G*t/2pi: 1 2 3 + -2.4999999999990E-01-2.5000000000000E-01 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 3 28.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0880900 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 2.723071117E-06 543 + G*t/2pi: 1 2 3 + 0.0000000000000E+00 2.5000000000000E-01 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 4 24.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0429577 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 3.254078661E-06 535 + G*t/2pi: 1 2 3 + -4.0800000000000E-01 0.0000000000000E+00 5.0000000000000E-01 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 5 24.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0429577 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 3.254078661E-06 535 + G*t/2pi: 1 2 3 + 4.0800000000001E-01 4.0800000000000E-01 5.0000000000000E-01 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 6 24.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0429577 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 3.254078661E-06 535 + G*t/2pi: 1 2 3 + 0.0000000000000E+00-4.0800000000000E-01 5.0000000000000E-01 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 7 15.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 1.9188321 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 4.793339148E-06 517 + G*t/2pi: 1 2 3 + 3.3333333333333E-01-3.3333333333333E-01 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + Valence levels: + e l spin n i + 1 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 8 15.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 1.9188321 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 4.793339148E-06 517 + G*t/2pi: 1 2 3 + -3.3333333333333E-01 3.3333333333333E-01 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + Valence levels: + e l spin n i + 1 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 9 15.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 1.9188321 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 4.793339148E-06 517 + G*t/2pi: 1 2 3 + 0.0000000000000E+00 0.0000000000000E+00-4.9999999999999E-01 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + Valence levels: + e l spin n i + 1 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + + Valence Basis Functions. + Bases MD EV + 96 492 278 + t a l e tail + 1 1 0 1 1 + 1 1 0 1 2 + 1 1 0 1 3 + 1 1 1 1 1 + 1 1 1 1 2 + 1 1 1 1 3 + 1 1 2 1 1 + 1 1 2 1 2 + 1 1 0 2 1 + 1 1 0 2 2 + 1 1 1 2 1 + 1 1 1 2 2 + 2 1 0 1 1 + 2 1 0 1 2 + 2 1 0 1 3 + 2 1 1 1 1 + 2 1 1 1 2 + 2 1 1 1 3 + 2 1 2 1 1 + 2 1 2 1 2 + 2 1 0 2 1 + 2 1 0 2 2 + 2 1 1 2 1 + 2 1 1 2 2 + 3 1 0 1 1 + 3 1 0 1 2 + 3 1 0 1 3 + 3 1 1 1 1 + 3 1 1 1 2 + 3 1 1 1 3 + 3 1 2 1 1 + 3 1 2 1 2 + 3 1 0 2 1 + 3 1 0 2 2 + 3 1 1 2 1 + 3 1 1 2 2 + 4 1 0 1 1 + 4 1 0 1 2 + 4 1 0 1 3 + 4 1 1 1 1 + 4 1 1 1 2 + 4 1 1 1 3 + 4 1 2 1 1 + 4 1 2 1 2 + 4 1 0 2 1 + 4 1 0 2 2 + 4 1 1 2 1 + 4 1 1 2 2 + 5 1 0 1 1 + 5 1 0 1 2 + 5 1 0 1 3 + 5 1 1 1 1 + 5 1 1 1 2 + 5 1 1 1 3 + 5 1 2 1 1 + 5 1 2 1 2 + 5 1 0 2 1 + 5 1 0 2 2 + 5 1 1 2 1 + 5 1 1 2 2 + 6 1 0 1 1 + 6 1 0 1 2 + 6 1 0 1 3 + 6 1 1 1 1 + 6 1 1 1 2 + 6 1 1 1 3 + 6 1 2 1 1 + 6 1 2 1 2 + 6 1 0 2 1 + 6 1 0 2 2 + 6 1 1 2 1 + 6 1 1 2 2 + 7 1 0 1 1 + 7 1 0 1 2 + 7 1 0 1 3 + 7 1 1 1 1 + 7 1 1 1 2 + 7 1 1 1 3 + 7 1 2 1 1 + 7 1 2 1 2 + 8 1 0 1 1 + 8 1 0 1 2 + 8 1 0 1 3 + 8 1 1 1 1 + 8 1 1 1 2 + 8 1 1 1 3 + 8 1 2 1 1 + 8 1 2 1 2 + 9 1 0 1 1 + 9 1 0 1 2 + 9 1 0 1 3 + 9 1 1 1 1 + 9 1 1 1 2 + 9 1 1 1 3 + 9 1 2 1 1 + 9 1 2 1 2 + + unit cell volume: 700.413746856760 + radius of V/N: 2.64854799 + muffin tins interstitial v(I)/vcell + 310.338418161761 390.075328694998 .556921291801504 + FT initialization done + + Shift unit cell vectors. In Wyckof coordinates, : + a dx dy dz + 1 .000000000000000 .000000000000000 .000000000000000 + 2 .000000000000000 .000000000000000 .000000000000000 + 3 .000000000000000 .000000000000000 .000000000000000 + 4 .000000000000000 .000000000000000 .000000000000000 + 5 .000000000000000 .000000000000000 .000000000000000 + 6 .000000000000000 .000000000000000 .000000000000000 + 7 .000000000000000 .000000000000000 .000000000000000 + 8 .000000000000000 .000000000000000 .000000000000000 + 9 .000000000000000 .000000000000000 .000000000000000 + + New unit cell vectors in Wyckoff coordinates: + a x y z + 1 .250000000000000 -.000000000000000 .000000000000000 + 2 -.249999999999900 -.249999999999999 -.000000000000000 + 3 -.000000000000000 .250000000000000 .000000000000000 + 4 -.408000000000000 .000000000000000 .500000000000000 + 5 .408000000000010 .408000000000000 -.500000000000000 + 6 .000000000000000 -.408000000000000 .500000000000000 + 7 .333333333333333 -.333333333333333 .000000000000000 + 8 -.333333333333333 .333333333333333 -.000000000000000 + 9 .000000000000000 .000000000000000 -.499999999999990 + Reciprocal lattice read from gvector + + Reciprocal lattice: + Group: 1 Grid(-Mi:Mi): M = ( 24, 24, 14) + stars vectors max * S_a + 69629 69629 80.434778023968 + TIME: RLGEN: 0.009m in, 0.001m added, 0.010m total + + setchi: this lattice lacks inversion symmetry + cut on interstitial potential: 0.1110223024625E-15 + TIME: SETCHI: 0.010m in, 0.000m added, 0.010m total + + Bravais lattice: + Group: 1 Grid(-Mi:Mi): M = ( 24, 24, 14) + stars vectors max / S_a + 69629 69629 176.73192687591 + TIME: BLGEN: 0.010m in, 0.000m added, 0.011m total + + Nearest neighbors: min_{b+R} |b+R-a|, |b+R-a| < 1.1 (min|R|= 6.6404975) + ta tb d/L 2S/d d(au) d(A) a b + 1 7 2.230186969 .9507597573 4.21444 2.23018 1 7 + 8 2.230186969 .9507597573 4.21444 2.23018 1 8 + 9 2.284436388 .9281816873 4.31695 2.28443 1 9 + 2 2.528794328 .8739103171 4.77872 2.52879 1 2 + 3 2.528794328 .8739103171 4.77872 2.52879 1 3 + 4 2.660108500 .8217922244 5.02687 2.66010 1 4 + 5 2.723459798 .8026762440 5.14659 2.72345 1 5 + 6 2.723459798 .8026762440 5.14659 2.72345 1 6 + 1 3.514000207 .6288956525 6.64049 3.51400 1 1 + 2 8 2.230186969 .9507597573 4.21444 2.23018 2 8 + 7 2.230186969 .9507597573 4.21444 2.23018 2 7 + 9 2.284436388 .9281816873 4.31695 2.28443 2 9 + 1 2.528794328 .8739103171 4.77872 2.52879 2 1 + 3 2.528794328 .8739103171 4.77872 2.52879 2 3 + 5 2.660108500 .8217922244 5.02687 2.66010 2 5 + 6 2.723459798 .8026762440 5.14659 2.72345 2 6 + 4 2.723459798 .8026762440 5.14659 2.72345 2 4 + 2 3.514000207 .6288956525 6.64049 3.51400 2 2 + 3 8 2.230186969 .9507597573 4.21444 2.23018 3 8 + 7 2.230186969 .9507597573 4.21444 2.23018 3 7 + 9 2.284436388 .9281816873 4.31695 2.28443 3 9 + 1 2.528794328 .8739103171 4.77872 2.52879 3 1 + 2 2.528794328 .8739103171 4.77872 2.52879 3 2 + 6 2.660108500 .8217922244 5.02687 2.66010 3 6 + 4 2.723459798 .8026762440 5.14659 2.72345 3 4 + 5 2.723459798 .8026762440 5.14659 2.72345 3 5 + 3 3.514000207 .6288956525 6.64049 3.51400 3 3 + 4 9 2.382720140 .8798721321 4.50268 2.38272 4 9 + 8 2.493562284 .8407606514 4.71214 2.49356 4 8 + 7 2.493562284 .8407606514 4.71214 2.49356 4 7 + 1 2.660108500 .8217922244 5.02687 2.66010 4 1 + 3 2.723459798 .8026762440 5.14659 2.72345 4 3 + 2 2.723459798 .8026762440 5.14659 2.72345 4 2 + 5 3.064703982 .7055081084 5.79145 3.06470 4 5 + 6 3.064703982 .7055081084 5.79145 3.06470 4 6 + 4 3.514000207 .6153026130 6.64049 3.51400 4 4 + 5 9 2.382720140 .8798721321 4.50268 2.38272 5 9 + 8 2.493562284 .8407606514 4.71214 2.49356 5 8 + 7 2.493562284 .8407606514 4.71214 2.49356 5 7 + 2 2.660108500 .8217922244 5.02687 2.66010 5 2 + 1 2.723459798 .8026762440 5.14659 2.72345 5 1 + 3 2.723459798 .8026762440 5.14659 2.72345 5 3 + 6 3.064703982 .7055081084 5.79145 3.06470 5 6 + 4 3.064703982 .7055081084 5.79145 3.06470 5 4 + 5 3.514000207 .6153026130 6.64049 3.51400 5 5 + 6 9 2.382720140 .8798721321 4.50268 2.38272 6 9 + 7 2.493562284 .8407606514 4.71214 2.49356 6 7 + 8 2.493562284 .8407606514 4.71214 2.49356 6 8 + 3 2.660108500 .8217922244 5.02687 2.66010 6 3 + 2 2.723459798 .8026762440 5.14659 2.72345 6 2 + 1 2.723459798 .8026762440 5.14659 2.72345 6 1 + 5 3.064703982 .7055081084 5.79145 3.06470 6 5 + 4 3.064703982 .7055081084 5.79145 3.06470 6 4 + 6 3.514000207 .6153026130 6.64049 3.51400 6 6 + 7 1 2.230186969 .9507597573 4.21444 2.23018 7 1 + 3 2.230186969 .9507597573 4.21444 2.23018 7 3 + 2 2.230186969 .9507597573 4.21444 2.23018 7 2 + 6 2.493562284 .8407606514 4.71214 2.49356 7 6 + 4 2.493562284 .8407606514 4.71214 2.49356 7 4 + 5 2.493562284 .8407606514 4.71214 2.49356 7 5 + 8 3.371725770 .6023041994 6.37163 3.37172 7 8 + 7 3.514000207 .5779181762 6.64049 3.51400 7 7 + 9 3.802049978 .5341341125 7.18483 3.80204 7 9 + 8 2 2.230186969 .9507597573 4.21444 2.23018 8 2 + 3 2.230186969 .9507597573 4.21444 2.23018 8 3 + 1 2.230186969 .9507597573 4.21444 2.23018 8 1 + 5 2.493562284 .8407606514 4.71214 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81 harmonics in the input potential for type 3 + 81 harmonics in the input potential for type 4 + 81 harmonics in the input potential for type 5 + 81 harmonics in the input potential for type 6 + 81 harmonics in the input potential for type 7 + 81 harmonics in the input potential for type 8 + 81 harmonics in the input potential for type 9 + 69629 stars in the input potential + TIME: GETPOT: 0.011m in, 0.011m added, 0.023m total + TIME: GETEP: 0.023m in, 0.000m added, 0.023m total + + Muffin tin energies + + type smt nmt sws nws + 1 2.0880900 543 2.0880900 543 + spin Q xl vinf + 1 0.0000000 0.4356986 0.0644291 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222423661 .222423661 .990349978 -1.00000000 2.93980142 -6.35259542 + 3 -6.75909494 -6.75909494 -6.72950085 -6.35259542 -6.72950085 -6.35259542 + 1 4 .387727083 1.16487528 2.03762474 -1.09457862 3.82034706 -5.19611593 + 3 -3.93386935 -3.89715313 -3.82032444 -5.19611593 -3.82032444 -5.19611593 + 2 3 -.686884749 .372877254 .678881240 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20.0349836 -1.64432786 + 8 9 .721923855 22.5681605 24.9849576 -1.71196738 + + type smt nmt sws nws + 2 2.0880900 543 2.0880900 543 + spin Q xl vinf + 1 0.0000000 0.4356824 0.0644762 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222512133 .222512133 .990436162 -1.00000000 2.93988536 -6.35264229 + 3 -6.75912171 -6.75912171 -6.72952921 -6.35264229 -6.72952921 -6.35264229 + 1 4 .387808541 1.16495762 2.03770641 -1.09457882 3.82043642 -5.19617264 + 3 -3.93388351 -3.89717008 -3.82034599 -5.19617264 -3.82034599 -5.19617264 + 2 3 -.686809334 .372903813 .678891098 -1.87038278 + 3 4 -.039047952 3.85674679 4.97362498 -1.36874175 + 4 5 .170904003 6.67519574 8.08641219 -1.43227374 + 5 6 .329536903 9.92372248 11.5948885 -1.50332839 + 6 7 .466995869 13.6488795 15.5707023 -1.57431794 + 7 8 .593405751 17.8611869 20.0308157 -1.64381562 + 8 9 .713307308 22.5632634 24.9803521 -1.71150645 + spin Q xl vinf + 2 0.0000000 0.4436086 0.0978699 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222721674 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3.82034705 -5.19611590 + 3 -3.93386935 -3.89715313 -3.82032444 -5.19611590 -3.82032444 -5.19611590 + 2 3 -.686884753 .372877254 .678881235 -1.87032264 + 3 4 -.039149154 3.85664857 4.97353046 -1.36874243 + 4 5 .170802795 6.67509345 8.08631150 -1.43227474 + 5 6 .329436659 9.92361889 11.5947857 -1.50332942 + 6 7 .466896745 13.6487755 15.5705986 -1.57431894 + 7 8 .593307700 17.8610828 20.0307118 -1.64381657 + 8 9 .713210227 22.5631595 24.9802481 -1.71150734 + spin Q xl vinf + 2 0.0000000 0.4436124 0.0977712 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222646796 .222646796 .989525913 -1.00000000 2.93774310 -6.36390696 + 3 -6.77324523 -6.77324523 -6.74381368 -6.36390696 -6.74381368 -6.36390696 + 1 4 .388214537 1.16478907 2.03698859 -1.09513298 3.82038492 -5.21037904 + 3 -3.94683690 -3.91046213 -3.83411510 -5.21037904 -3.83411510 -5.21037904 + 2 3 -.687836051 .364219188 .668947859 -1.88894401 + 3 4 -.034467320 3.85811385 4.97423248 -1.36986909 + 4 5 .176811925 6.67783693 8.08853144 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in, 0.001m added, 0.028m total + + splitting parameters for structure functions. + nstgm gcut nstrm rcut lmx t2 eta + 440 3.3290908 440 29.2054763 10 -0.2000000 0.2188720 + -1.1000000 0.2147439 + -2.0000000 0.2133636 + EIGEN: Allocating arrays for the diagonalization. + EIGEN: Starting the k-point loop. + TIME: EIGEN: 0.028m in, 4.155m added, 4.184m total + + Cpulog for EIGEN: + FC+VI FC junk STRC O+T Int + 1.8870 .00114 .12226 .02893 + O+H Mt Diag + 1.8380 .11284 .02131 + + Electron entropy + T = 315.786772 K + S/k = .618913322 + N = 110.999999 + + Eigenvalue sum: -138.505132477504 + fermi energy = 8.9821521952892E-01 + D(ef) = 9.2405419213909E+01 + eigenvalues within 1127.99999 mRy of E Fermi ...496150 + + TIME: FERMI: 4.184m in, 0.010m added, 4.194m total + TIME: EIGEN0: 0.028m in, 4.166m added, 4.194m total + + + +---------------------------- BRIANNA --------------------------------+ + + *********************************************** + Initialization of the DMFT code + *********************************************** + + Readin: Setting the temperature to 2.000000000000000E-003 + Readin: Info: Since nmats_tail < 1 the dynamical part of the asymptotics can not be calculated. + Readin: The self-energies should be converged and checked before the Jij calcul + ation. + Readin: Skipping the DMFT loop (maxiter = 0, maxsolveriter = 0) + + *********************************************** + Formated and processed input data + *********************************************** + matsubara + 1200 60 60 0 ! nmats nmats_head nmats_log nmats_tail + + energymesh + 1001 -1.00 1.00 0.010 ! nemesh emin emax eim + + inputoutput + F F ! readsig csc + + convergency + 1.00E-06 1.00E-04 0 0 ! ndelta sigma_acc maxiter maxsolveriter + + projection + 1 ! basis_type + + verbose + UppASD + + mixing + 3 0.15000 0.01000 ! mix_method max_slope sigdiff_factor + + cluster + 9 ! ntot [eV] [UJ] [Cf] + 1 2 1 1 0 ! id + 2 2 1 1 0 ! id + 3 2 1 1 0 ! id + 4 2 1 1 0 ! id + 5 2 1 1 0 ! id + 6 2 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-0.00000935737 0.00001136847 0.00000000021 -0.00000301646 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00000000000 0.00003656291 -0.00000000000 -0.00000000000 -0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00001200321 -0.00000000048 -0.00002273583 -0.00000000021 0.00000603336 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00003409148 -0.00003483766 0.00002583871 0.00000665219 0.00001451678 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00003409148 -0.00006071257 -0.00002923548 -0.00000665219 -0.00001390807 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000041 -0.00000000000 0.00000000000 0.00000000000 + 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00004281955 0.00012164994 0.00003521192 -0.00002893510 -0.00000000011 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00004281194 0.00012163182 -0.00003520560 -0.00002893569 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00000000015 0.00012164994 -0.00000000004 0.00005787124 0.00000000011 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000365769 0.00000600575 0.00001499950 0.00000509905 0.00000000019 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00015860542 0.00000000000 -0.00009340528 -0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000005 0.00000600575 0.00000000019 -0.00001019782 -0.00000000019 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00005176841 -0.00001742031 -0.00001520991 -0.00003560714 0.00000148237 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00005227173 -0.00001742031 -0.00002038461 0.00005939582 -0.00000148237 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000040 -0.00000000000 0.00000000040 -0.00000000000 0.00000000000 + + *********************************************** + ID 0102010100-obs Spherically averaged Coloumb parameters + *********************************************** + + Setting sigma=0! + Jij: The chemical potential is taken from the LDA calculation. + + Index of cluster, used for the Jij projection: 1 + + Start calculating Lichtenstein's formula. + + INFO: Localised basis will be constructed using projections of BRIANNA + You have chosen MTH projection + + The following chemical potential will be used: 0.898215 + + List of neighbours will be generated automatically + Radius of cluster to look for neighbours [in a] : 9.0000 + Maximal translations in each direction 3 3 4 + Total number of generated neighbours: 255 + INFO: UppASD outfile (jfile) will be produced + Number of generated inequivalent neighbours: 255 + + + ----- Exchange parameters: initialisation ----- + Structural information: + Central 4 (type 4) at -3.89944 2.25134 3.32025 + Neighbor 9 (type 9) at 0.00000 0.00000 3.32025 ; dist: 4.5027 a.u. (d/a= 2.3827 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 5.51800 0.00000 ; dist: 4.7121 a.u. (d/a= 2.4936 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 5.51800 6.64050 ; dist: 4.7121 a.u. (d/a= 2.4936 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -0.00000 6.64050 ; dist: 4.7121 a.u. (d/a= 2.4936 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -0.00000 -0.00000 ; dist: 4.7121 a.u. (d/a= 2.4936 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 4.13850 0.00000 ; dist: 5.0269 a.u. (d/a= 2.6601 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 4.13850 6.64050 ; dist: 5.0269 a.u. (d/a= 2.6601 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 2.75900 0.00000 ; dist: 5.1466 a.u. (d/a= 2.7235 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 2.75900 6.64050 ; dist: 5.1466 a.u. (d/a= 2.7235 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -1.37950 -0.00000 ; dist: 5.1466 a.u. (d/a= 2.7235 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -1.37950 6.64050 ; dist: 5.1466 a.u. (d/a= 2.7235 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 7.76934 3.32025 ; dist: 5.7915 a.u. (d/a= 3.0647 )[ 1 ] + Neighbor 6 (type 6) at 0.00000 6.53331 3.32025 ; dist: 5.7915 a.u. (d/a= 3.0647 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 1.01531 3.32025 ; dist: 5.7915 a.u. (d/a= 3.0647 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 -3.26666 3.32025 ; dist: 5.7915 a.u. (d/a= 3.0647 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 5.51800 3.32025 ; dist: 6.5333 a.u. (d/a= 3.4573 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 2.25134 -3.32025 ; dist: 6.6405 a.u. (d/a= 3.5140 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 2.25134 9.96075 ; dist: 6.6405 a.u. (d/a= 3.5140 )[ 1 ] + Neighbor 6 (type 6) at -0.00000 -4.50269 3.32025 ; dist: 7.7989 a.u. (d/a= 4.1270 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 2.25134 3.32025 ; dist: 7.7989 a.u. (d/a= 4.1270 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -1.37950 0.00000 ; dist: 7.9847 a.u. (d/a= 4.2253 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -1.37950 6.64050 ; dist: 7.9847 a.u. (d/a= 4.2253 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 0.00000 -3.32025 ; dist: 8.0231 a.u. (d/a= 4.2457 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 0.00000 9.96075 ; dist: 8.0231 a.u. (d/a= 4.2457 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 9.65650 0.00000 ; dist: 8.2547 a.u. (d/a= 4.3682 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 9.65650 6.64050 ; dist: 8.2547 a.u. (d/a= 4.3682 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 -2.75900 6.64050 ; dist: 8.2547 a.u. (d/a= 4.3682 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 -2.75900 -0.00000 ; dist: 8.2547 a.u. (d/a= 4.3682 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 -5.51800 6.64050 ; dist: 8.4792 a.u. (d/a= 4.4870 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 -5.51800 -0.00000 ; dist: 8.4792 a.u. (d/a= 4.4870 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 5.51800 0.00000 ; dist: 8.4792 a.u. (d/a= 4.4870 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 5.51800 6.64050 ; dist: 8.4792 a.u. (d/a= 4.4870 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 7.76934 -3.32025 ; dist: 8.8112 a.u. (d/a= 4.6627 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 7.76934 9.96075 ; dist: 8.8112 a.u. (d/a= 4.6627 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 1.01531 9.96075 ; dist: 8.8112 a.u. (d/a= 4.6627 )[ 1 ] + Neighbor 6 (type 6) at 0.00000 6.53331 -3.32025 ; dist: 8.8112 a.u. (d/a= 4.6627 )[ 1 ] + Neighbor 6 (type 6) at 0.00000 6.53331 9.96075 ; dist: 8.8112 a.u. (d/a= 4.6627 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 1.01531 -3.32025 ; dist: 8.8112 a.u. (d/a= 4.6627 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 -3.26666 9.96075 ; dist: 8.8112 a.u. (d/a= 4.6627 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 -3.26666 -3.32025 ; dist: 8.8112 a.u. (d/a= 4.6627 )[ 1 ] + Neighbor 2 (type 2) at -11.94682 4.13850 -0.00000 ; dist: 8.9076 a.u. (d/a= 4.7137 )[ 1 ] + Neighbor 2 (type 2) at -11.94682 4.13850 6.64050 ; dist: 8.9076 a.u. (d/a= 4.7137 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 8.27700 0.00000 ; dist: 8.9076 a.u. (d/a= 4.7137 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 8.27700 6.64050 ; dist: 8.9076 a.u. (d/a= 4.7137 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 5.51800 -3.32025 ; dist: 9.3156 a.u. (d/a= 4.9296 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 5.51800 9.96075 ; dist: 9.3156 a.u. (d/a= 4.9296 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 11.03600 3.32025 ; dist: 9.6112 a.u. (d/a= 5.0860 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 -5.51800 3.32025 ; dist: 9.6112 a.u. (d/a= 5.0860 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 11.03600 0.00000 ; dist: 9.7111 a.u. (d/a= 5.1389 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 11.03600 6.64050 ; dist: 9.7111 a.u. (d/a= 5.1389 )[ 1 ] + Neighbor 8 (type 8) at -12.74328 -0.00000 -0.00000 ; dist: 9.7111 a.u. (d/a= 5.1389 )[ 1 ] + Neighbor 8 (type 8) at -12.74328 -0.00000 6.64050 ; dist: 9.7111 a.u. (d/a= 5.1389 )[ 1 ] + Neighbor 6 (type 6) at -0.00000 -4.50269 9.96075 ; dist: 10.2430 a.u. (d/a= 5.4204 )[ 1 ] + Neighbor 6 (type 6) at -0.00000 -4.50269 -3.32025 ; dist: 10.2430 a.u. (d/a= 5.4204 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 2.25134 -3.32025 ; dist: 10.2430 a.u. (d/a= 5.4204 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 2.25134 9.96075 ; dist: 10.2430 a.u. (d/a= 5.4204 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 -6.89750 6.64050 ; dist: 10.2669 a.u. (d/a= 5.4330 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 -6.89750 -0.00000 ; dist: 10.2669 a.u. (d/a= 5.4330 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 9.65650 0.00000 ; dist: 10.2669 a.u. (d/a= 5.4330 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 9.65650 6.64050 ; dist: 10.2669 a.u. (d/a= 5.4330 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 5.51800 -6.64050 ; dist: 10.5070 a.u. (d/a= 5.5601 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 5.51800 13.28099 ; dist: 10.5070 a.u. (d/a= 5.5601 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -0.00000 -6.64050 ; dist: 10.5070 a.u. (d/a= 5.5601 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -0.00000 13.28099 ; dist: 10.5070 a.u. (d/a= 5.5601 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 4.13850 -6.64050 ; dist: 10.6518 a.u. (d/a= 5.6367 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 4.13850 13.28099 ; dist: 10.6518 a.u. (d/a= 5.6367 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 2.75900 -6.64050 ; dist: 10.7089 a.u. (d/a= 5.6669 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 2.75900 13.28099 ; dist: 10.7089 a.u. (d/a= 5.6669 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -1.37950 -6.64050 ; dist: 10.7089 a.u. (d/a= 5.6669 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -1.37950 13.28099 ; dist: 10.7089 a.u. (d/a= 5.6669 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 -5.51800 -0.00000 ; dist: 11.0267 a.u. (d/a= 5.8351 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 -5.51800 6.64050 ; dist: 11.0267 a.u. (d/a= 5.8351 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 0.00000 0.00000 ; dist: 11.0267 a.u. (d/a= 5.8351 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 0.00000 6.64050 ; dist: 11.0267 a.u. (d/a= 5.8351 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 -8.78466 3.32025 ; dist: 11.0360 a.u. (d/a= 5.8400 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 13.28734 3.32025 ; dist: 11.0360 a.u. (d/a= 5.8400 )[ 1 ] + Neighbor 4 (type 4) at -13.45690 7.76934 3.32025 ; dist: 11.0360 a.u. (d/a= 5.8400 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -3.26666 3.32025 ; dist: 11.0360 a.u. (d/a= 5.8400 )[ 1 ] + Neighbor 4 (type 4) at -13.45690 -3.26666 3.32025 ; dist: 11.0360 a.u. (d/a= 5.8400 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 7.76934 3.32025 ; dist: 11.0360 a.u. (d/a= 5.8400 )[ 1 ] + Neighbor 5 (type 5) at -15.21547 2.25134 3.32025 ; dist: 11.3160 a.u. (d/a= 5.9882 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 12.05131 3.32025 ; dist: 11.3160 a.u. (d/a= 5.9882 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 11.03600 -3.32025 ; dist: 11.6821 a.u. (d/a= 6.1819 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 -5.51800 -3.32025 ; dist: 11.6821 a.u. (d/a= 6.1819 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 11.03600 9.96075 ; dist: 11.6821 a.u. (d/a= 6.1819 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 -5.51800 9.96075 ; dist: 11.6821 a.u. (d/a= 6.1819 )[ 1 ] + Neighbor 3 (type 3) at -0.00000 -8.27700 6.64050 ; dist: 11.7079 a.u. (d/a= 6.1956 )[ 1 ] + Neighbor 3 (type 3) at -0.00000 -8.27700 -0.00000 ; dist: 11.7079 a.u. (d/a= 6.1956 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 4.13850 0.00000 ; dist: 11.7079 a.u. (d/a= 6.1956 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 4.13850 6.64050 ; dist: 11.7079 a.u. (d/a= 6.1956 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -1.37950 -6.64050 ; dist: 12.3267 a.u. (d/a= 6.5230 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -1.37950 13.28099 ; dist: 12.3267 a.u. (d/a= 6.5230 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 9.65650 -6.64050 ; dist: 12.5033 a.u. (d/a= 6.6165 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 9.65650 13.28099 ; dist: 12.5033 a.u. (d/a= 6.6165 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 -2.75900 13.28099 ; dist: 12.5033 a.u. (d/a= 6.6165 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 -2.75900 -6.64050 ; dist: 12.5033 a.u. (d/a= 6.6165 )[ 1 ] + Neighbor 2 (type 2) at -11.94682 -6.89750 6.64050 ; dist: 12.6288 a.u. (d/a= 6.6829 )[ 1 ] + Neighbor 2 (type 2) at -11.94682 -6.89750 -0.00000 ; dist: 12.6288 a.u. (d/a= 6.6829 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 13.79500 0.00000 ; dist: 12.6288 a.u. (d/a= 6.6829 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 13.79500 6.64050 ; dist: 12.6288 a.u. (d/a= 6.6829 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 -5.51800 13.28099 ; dist: 12.6526 a.u. (d/a= 6.6955 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 -5.51800 -6.64050 ; dist: 12.6526 a.u. (d/a= 6.6955 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 5.51800 -6.64050 ; dist: 12.6526 a.u. (d/a= 6.6955 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 5.51800 13.28099 ; dist: 12.6526 a.u. (d/a= 6.6955 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 -8.78466 9.96075 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 13.28734 -3.32025 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 4 (type 4) at -13.45690 7.76934 -3.32025 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 -8.78466 -3.32025 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 13.28734 9.96075 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -3.26666 -3.32025 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 4 (type 4) at -13.45690 7.76934 9.96075 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -3.26666 9.96075 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 7.76934 -3.32025 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 4 (type 4) at -13.45690 -3.26666 -3.32025 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 4 (type 4) at -13.45690 -3.26666 9.96075 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 7.76934 9.96075 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 8 (type 8) at -12.74328 11.03600 0.00000 ; dist: 12.8999 a.u. (d/a= 6.8263 )[ 1 ] + Neighbor 8 (type 8) at -12.74328 11.03600 6.64050 ; dist: 12.8999 a.u. (d/a= 6.8263 )[ 1 ] + Neighbor 7 (type 7) at -15.92909 5.51800 -0.00000 ; dist: 12.8999 a.u. (d/a= 6.8263 )[ 1 ] + Neighbor 7 (type 7) at -15.92909 5.51800 6.64050 ; dist: 12.8999 a.u. (d/a= 6.8263 )[ 1 ] + Neighbor 2 (type 2) at -11.94682 4.13850 -6.64050 ; dist: 12.9437 a.u. (d/a= 6.8495 )[ 1 ] + Neighbor 2 (type 2) at -11.94682 4.13850 13.28099 ; dist: 12.9437 a.u. (d/a= 6.8495 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 8.27700 -6.64050 ; dist: 12.9437 a.u. (d/a= 6.8495 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 8.27700 13.28099 ; dist: 12.9437 a.u. (d/a= 6.8495 )[ 1 ] + Neighbor 5 (type 5) at -15.21547 2.25134 -3.32025 ; dist: 13.1205 a.u. (d/a= 6.9431 )[ 1 ] + Neighbor 5 (type 5) at -15.21547 2.25134 9.96075 ; dist: 13.1205 a.u. (d/a= 6.9431 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 12.05131 -3.32025 ; dist: 13.1205 a.u. (d/a= 6.9431 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 12.05131 9.96075 ; dist: 13.1205 a.u. (d/a= 6.9431 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 2.25134 -9.96075 ; dist: 13.2810 a.u. (d/a= 7.0280 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 2.25134 16.60124 ; dist: 13.2810 a.u. (d/a= 7.0280 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 11.03600 -6.64050 ; dist: 13.5092 a.u. (d/a= 7.1488 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 11.03600 13.28099 ; dist: 13.5092 a.u. (d/a= 7.1488 )[ 1 ] + Neighbor 8 (type 8) at -12.74328 -0.00000 13.28099 ; dist: 13.5092 a.u. (d/a= 7.1488 )[ 1 ] + Neighbor 8 (type 8) at -12.74328 -0.00000 -6.64050 ; dist: 13.5092 a.u. (d/a= 7.1488 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 -10.02069 3.32025 ; dist: 13.5135 a.u. (d/a= 7.1511 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 1.01531 3.32025 ; dist: 13.5135 a.u. (d/a= 7.1511 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 13.28734 3.32025 ; dist: 13.5135 a.u. (d/a= 7.1511 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 -8.78466 3.32025 ; dist: 13.5135 a.u. (d/a= 7.1511 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 15.17450 0.00000 ; dist: 13.7374 a.u. (d/a= 7.2695 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 15.17450 6.64050 ; dist: 13.7374 a.u. (d/a= 7.2695 )[ 1 ] + Neighbor 1 (type 1) at -16.72555 -1.37950 -0.00000 ; dist: 13.7374 a.u. (d/a= 7.2695 )[ 1 ] + Neighbor 1 (type 1) at -16.72555 -1.37950 6.64050 ; dist: 13.7374 a.u. (d/a= 7.2695 )[ 1 ] + Neighbor 9 (type 9) at -0.00000 -11.03600 3.32025 ; dist: 13.8477 a.u. (d/a= 7.3279 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 5.51800 3.32025 ; dist: 13.8477 a.u. (d/a= 7.3279 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 -6.89750 13.28099 ; dist: 13.9141 a.u. (d/a= 7.3630 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 -6.89750 -6.64050 ; dist: 13.9141 a.u. (d/a= 7.3630 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 9.65650 -6.64050 ; dist: 13.9141 a.u. (d/a= 7.3630 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 9.65650 13.28099 ; dist: 13.9141 a.u. (d/a= 7.3630 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -11.03600 -0.00000 ; dist: 13.9172 a.u. (d/a= 7.3647 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -11.03600 6.64050 ; dist: 13.9172 a.u. (d/a= 7.3647 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 11.03600 0.00000 ; dist: 13.9172 a.u. (d/a= 7.3647 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 11.03600 6.64050 ; dist: 13.9172 a.u. (d/a= 7.3647 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 0.00000 -9.96075 ; dist: 14.0235 a.u. (d/a= 7.4209 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 0.00000 16.60124 ; dist: 14.0235 a.u. (d/a= 7.4209 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 -5.51800 -6.64050 ; dist: 14.4838 a.u. (d/a= 7.6645 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 -5.51800 13.28099 ; dist: 14.4838 a.u. (d/a= 7.6645 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 0.00000 -6.64050 ; dist: 14.4838 a.u. (d/a= 7.6645 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 0.00000 13.28099 ; dist: 14.4838 a.u. (d/a= 7.6645 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 7.76934 -9.96075 ; dist: 14.4888 a.u. (d/a= 7.6672 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 7.76934 16.60124 ; dist: 14.4888 a.u. (d/a= 7.6672 )[ 1 ] + Neighbor 6 (type 6) at 0.00000 6.53331 -9.96075 ; dist: 14.4888 a.u. (d/a= 7.6672 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 1.01531 16.60124 ; dist: 14.4888 a.u. (d/a= 7.6672 )[ 1 ] + Neighbor 6 (type 6) at 0.00000 6.53331 16.60124 ; dist: 14.4888 a.u. (d/a= 7.6672 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 1.01531 -9.96075 ; dist: 14.4888 a.u. (d/a= 7.6672 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 -3.26666 -9.96075 ; dist: 14.4888 a.u. (d/a= 7.6672 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 -3.26666 16.60124 ; dist: 14.4888 a.u. (d/a= 7.6672 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 16.55400 0.00000 ; dist: 14.7003 a.u. (d/a= 7.7791 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 16.55400 6.64050 ; dist: 14.7003 a.u. (d/a= 7.7791 )[ 1 ] + Neighbor 7 (type 7) at -15.92909 -5.51800 -0.00000 ; dist: 14.7003 a.u. (d/a= 7.7791 )[ 1 ] + Neighbor 7 (type 7) at -15.92909 -5.51800 6.64050 ; dist: 14.7003 a.u. (d/a= 7.7791 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 -2.75900 0.00000 ; dist: 14.7382 a.u. (d/a= 7.7991 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 -2.75900 6.64050 ; dist: 14.7382 a.u. (d/a= 7.7991 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 -6.89750 -0.00000 ; dist: 14.7382 a.u. (d/a= 7.7991 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 -6.89750 6.64050 ; dist: 14.7382 a.u. (d/a= 7.7991 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 5.51800 -9.96075 ; dist: 14.8010 a.u. (d/a= 7.8323 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 5.51800 16.60124 ; dist: 14.8010 a.u. (d/a= 7.8323 )[ 1 ] + Neighbor 3 (type 3) at -0.00000 -8.27700 13.28099 ; dist: 15.0089 a.u. (d/a= 7.9424 )[ 1 ] + Neighbor 3 (type 3) at -0.00000 -8.27700 -6.64050 ; dist: 15.0089 a.u. (d/a= 7.9424 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 4.13850 -6.64050 ; dist: 15.0089 a.u. (d/a= 7.9424 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 4.13850 13.28099 ; dist: 15.0089 a.u. (d/a= 7.9424 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 -10.02069 9.96075 ; dist: 15.0570 a.u. (d/a= 7.9678 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 -10.02069 -3.32025 ; dist: 15.0570 a.u. (d/a= 7.9678 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 1.01531 -3.32025 ; dist: 15.0570 a.u. (d/a= 7.9678 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 1.01531 9.96075 ; dist: 15.0570 a.u. (d/a= 7.9678 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 13.28734 -3.32025 ; dist: 15.0570 a.u. (d/a= 7.9678 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 13.28734 9.96075 ; dist: 15.0570 a.u. (d/a= 7.9678 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 -8.78466 -3.32025 ; dist: 15.0570 a.u. (d/a= 7.9678 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 -8.78466 9.96075 ; dist: 15.0570 a.u. (d/a= 7.9678 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 8.27700 0.00000 ; dist: 15.1136 a.u. (d/a= 7.9978 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 8.27700 6.64050 ; dist: 15.1136 a.u. (d/a= 7.9978 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -12.41550 -0.00000 ; dist: 15.1136 a.u. (d/a= 7.9978 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -12.41550 6.64050 ; dist: 15.1136 a.u. (d/a= 7.9978 )[ 1 ] + Neighbor 1 (type 1) at -16.72555 9.65650 0.00000 ; dist: 15.1779 a.u. (d/a= 8.0318 )[ 1 ] + Neighbor 1 (type 1) at -16.72555 9.65650 6.64050 ; dist: 15.1779 a.u. (d/a= 8.0318 )[ 1 ] + Neighbor 9 (type 9) at -0.00000 -11.03600 -3.32025 ; dist: 15.3576 a.u. (d/a= 8.1269 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 5.51800 -3.32025 ; dist: 15.3576 a.u. (d/a= 8.1269 )[ 1 ] + Neighbor 9 (type 9) at -0.00000 -11.03600 9.96075 ; dist: 15.3576 a.u. (d/a= 8.1269 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 5.51800 9.96075 ; dist: 15.3576 a.u. (d/a= 8.1269 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 16.55400 3.32025 ; dist: 15.3811 a.u. (d/a= 8.1393 )[ 1 ] + Neighbor 9 (type 9) at -19.11491 -0.00000 3.32025 ; dist: 15.3811 a.u. (d/a= 8.1393 )[ 1 ] + Neighbor 6 (type 6) at -0.00000 -4.50269 16.60124 ; dist: 15.4015 a.u. (d/a= 8.1501 )[ 1 ] + Neighbor 6 (type 6) at -0.00000 -4.50269 -9.96075 ; dist: 15.4015 a.u. (d/a= 8.1501 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 2.25134 -9.96075 ; dist: 15.4015 a.u. (d/a= 8.1501 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 2.25134 16.60124 ; dist: 15.4015 a.u. (d/a= 8.1501 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 -5.51800 3.32025 ; dist: 15.5387 a.u. (d/a= 8.2227 )[ 1 ] + Neighbor 2 (type 2) at -11.94682 15.17450 0.00000 ; dist: 15.5818 a.u. (d/a= 8.2455 )[ 1 ] + Neighbor 2 (type 2) at -11.94682 15.17450 6.64050 ; dist: 15.5818 a.u. (d/a= 8.2455 )[ 1 ] + Neighbor 3 (type 3) at -19.11491 2.75900 -0.00000 ; dist: 15.5818 a.u. (d/a= 8.2455 )[ 1 ] + Neighbor 3 (type 3) at -19.11491 2.75900 6.64050 ; dist: 15.5818 a.u. (d/a= 8.2455 )[ 1 ] + Neighbor 2 (type 2) at -11.94682 -6.89750 13.28099 ; dist: 15.7378 a.u. (d/a= 8.3281 )[ 1 ] + Neighbor 2 (type 2) at -11.94682 -6.89750 -6.64050 ; dist: 15.7378 a.u. (d/a= 8.3281 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 13.79500 -6.64050 ; dist: 15.7378 a.u. (d/a= 8.3281 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 13.79500 13.28099 ; dist: 15.7378 a.u. (d/a= 8.3281 )[ 1 ] + Neighbor 5 (type 5) at -15.21547 13.28734 3.32025 ; dist: 15.8065 a.u. (d/a= 8.3644 )[ 1 ] + Neighbor 5 (type 5) at -15.21547 -8.78466 3.32025 ; dist: 15.8065 a.u. (d/a= 8.3644 )[ 1 ] + Neighbor 6 (type 6) at 0.00000 17.56931 3.32025 ; dist: 15.8065 a.u. (d/a= 8.3644 )[ 1 ] + Neighbor 6 (type 6) at -19.11491 6.53331 3.32025 ; dist: 15.8065 a.u. (d/a= 8.3644 )[ 1 ] + Neighbor 8 (type 8) at -12.74328 11.03600 -6.64050 ; dist: 15.9562 a.u. (d/a= 8.4437 )[ 1 ] + Neighbor 8 (type 8) at -12.74328 11.03600 13.28099 ; dist: 15.9562 a.u. (d/a= 8.4437 )[ 1 ] + Neighbor 7 (type 7) at -15.92909 5.51800 -6.64050 ; dist: 15.9562 a.u. (d/a= 8.4437 )[ 1 ] + Neighbor 7 (type 7) at -15.92909 5.51800 13.28099 ; dist: 15.9562 a.u. (d/a= 8.4437 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -12.41550 -0.00000 ; dist: 16.3000 a.u. (d/a= 8.6256 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -12.41550 6.64050 ; dist: 16.3000 a.u. (d/a= 8.6256 )[ 1 ] + Neighbor 1 (type 1) at 11.94682 4.13850 0.00000 ; dist: 16.3000 a.u. (d/a= 8.6256 )[ 1 ] + Neighbor 1 (type 1) at 11.94682 4.13850 6.64050 ; dist: 16.3000 a.u. (d/a= 8.6256 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 16.55400 0.00000 ; dist: 16.3031 a.u. (d/a= 8.6272 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 16.55400 6.64050 ; dist: 16.3031 a.u. (d/a= 8.6272 )[ 1 ] + Neighbor 8 (type 8) at -12.74328 -11.03600 -0.00000 ; dist: 16.3031 a.u. (d/a= 8.6272 )[ 1 ] + Neighbor 8 (type 8) at -12.74328 -11.03600 6.64050 ; dist: 16.3031 a.u. (d/a= 8.6272 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 11.03600 -9.96075 ; dist: 16.3939 a.u. (d/a= 8.6753 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 -5.51800 -9.96075 ; dist: 16.3939 a.u. (d/a= 8.6753 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 -5.51800 16.60124 ; dist: 16.3939 a.u. (d/a= 8.6753 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 11.03600 16.60124 ; dist: 16.3939 a.u. (d/a= 8.6753 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 15.17450 -6.64050 ; dist: 16.6406 a.u. (d/a= 8.8058 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 15.17450 13.28099 ; dist: 16.6406 a.u. (d/a= 8.8058 )[ 1 ] + Neighbor 1 (type 1) at -16.72555 -1.37950 13.28099 ; dist: 16.6406 a.u. (d/a= 8.8058 )[ 1 ] + Neighbor 1 (type 1) at -16.72555 -1.37950 -6.64050 ; dist: 16.6406 a.u. (d/a= 8.8058 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 18.80534 3.32025 ; dist: 16.6471 a.u. (d/a= 8.8093 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 12.05131 3.32025 ; dist: 16.6471 a.u. (d/a= 8.8093 )[ 1 ] + Neighbor 6 (type 6) at -19.11491 -4.50269 3.32025 ; dist: 16.6471 a.u. (d/a= 8.8093 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 -14.30266 3.32025 ; dist: 16.6471 a.u. (d/a= 8.8093 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 16.55400 -3.32025 ; dist: 16.7534 a.u. (d/a= 8.8655 )[ 1 ] + Neighbor 9 (type 9) at -19.11491 -0.00000 -3.32025 ; dist: 16.7534 a.u. (d/a= 8.8655 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 16.55400 9.96075 ; dist: 16.7534 a.u. (d/a= 8.8655 )[ 1 ] + Neighbor 9 (type 9) at -19.11491 -0.00000 9.96075 ; dist: 16.7534 a.u. (d/a= 8.8655 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -11.03600 13.28099 ; dist: 16.7893 a.u. (d/a= 8.8845 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -11.03600 -6.64050 ; dist: 16.7893 a.u. (d/a= 8.8845 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 11.03600 -6.64050 ; dist: 16.7893 a.u. (d/a= 8.8845 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 11.03600 13.28099 ; dist: 16.7893 a.u. (d/a= 8.8845 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 -5.51800 -3.32025 ; dist: 16.8981 a.u. (d/a= 8.9421 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 -5.51800 9.96075 ; dist: 16.8981 a.u. (d/a= 8.9421 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 5.51800 -13.28099 ; dist: 16.9346 a.u. (d/a= 8.9614 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 5.51800 19.92149 ; dist: 16.9346 a.u. (d/a= 8.9614 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -0.00000 -13.28099 ; dist: 16.9346 a.u. (d/a= 8.9614 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -0.00000 19.92149 ; dist: 16.9346 a.u. (d/a= 8.9614 )[ 1 ] + ----- END of the table of neighbours ----- + N distinct sites: 9 + distinct sites: 1 2 3 4 5 6 7 8 9 + indices for type 1 [up] 1 2 3 4 5 + indices for type 1 [dn] 6 7 8 9 10 + indices for type 2 [up] 11 12 13 14 15 + indices for type 2 [dn] 16 17 18 19 20 + indices for type 3 [up] 21 22 23 24 25 + indices for type 3 [dn] 26 27 28 29 30 + indices for type 4 [up] 31 32 33 34 35 + indices for type 4 [dn] 36 37 38 39 40 + indices for type 5 [up] 41 42 43 44 45 + indices for type 5 [dn] 46 47 48 49 50 + indices for type 6 [up] 51 52 53 54 55 + indices for type 6 [dn] 56 57 58 59 60 + indices for type 7 [up] 61 62 63 64 65 + indices for type 7 [dn] 66 67 68 69 70 + indices for type 8 [up] 71 72 73 74 75 + indices for type 8 [dn] 76 77 78 79 80 + indices for type 9 [up] 81 82 83 84 85 + indices for type 9 [dn] 86 87 88 89 90 + Number of indices for each type 5 5 5 + 5 5 5 5 5 5 + maximal dimension 5 + + On-site exchange splitting (Delta) at the central atom (i\omega_n=1) + Re + 0.17873 -0.00000 0.00190 -0.00000 0.00656 + -0.00000 0.16196 0.00000 -0.00113 0.00000 + 0.00190 0.00000 0.19583 -0.00000 0.00190 + -0.00000 -0.00113 -0.00000 0.16196 0.00000 + 0.00656 0.00000 0.00190 0.00000 0.17873 + Im + 0.00000 0.00000 -0.00320 -0.00000 0.01123 + -0.00000 0.00000 0.00000 0.00204 0.00000 + 0.00320 -0.00000 0.00000 -0.00000 -0.00320 + 0.00000 -0.00204 0.00000 0.00000 -0.00000 + -0.01123 -0.00000 0.00320 0.00000 0.00000 + + Spin moment at the central site 2.20021 + J0_2 [mRy] 98.204843 + J0_1 [mRy] -101.241791 + J0 [mRy] (VERY rough) -3.036949 + NOTE: J0 is calculated without correct asymptotics of G + + ----- Table of calculated Jij parameters ----- + Neighbor dist.[au] Jij [mRy] + 1 4.50269 0.009829 + 2 4.71215 0.005842 + 3 4.71215 0.005842 + 4 4.71215 0.005843 + 5 4.71215 0.005843 + 6 5.02688 0.109582 + 7 5.02688 0.109582 + 8 5.14659 0.075271 + 9 5.14659 0.075271 + 10 5.14659 0.075709 + 11 5.14659 0.075709 + 12 5.79145 -1.158706 + 13 5.79145 -1.148574 + 14 5.79145 -1.148574 + 15 5.79145 -1.139684 + 16 6.53331 -0.001027 + 17 6.64050 1.263634 + 18 6.64050 1.263634 + 19 7.79888 0.735243 + 20 7.79888 0.731794 + 21 7.98475 -0.002794 + 22 7.98475 -0.002794 + 23 8.02312 -0.000007 + 24 8.02312 -0.000007 + 25 8.25474 -0.000066 + 26 8.25474 -0.000066 + 27 8.25474 -0.000004 + 28 8.25474 -0.000004 + 29 8.47915 -0.000522 + 30 8.47915 -0.000522 + 31 8.47915 -0.000517 + 32 8.47915 -0.000517 + 33 8.81119 0.098531 + 34 8.81119 0.098531 + 35 8.81119 0.101851 + 36 8.81119 0.101851 + 37 8.81119 0.101851 + 38 8.81119 0.101851 + 39 8.81119 0.100152 + 40 8.81119 0.100153 + 41 8.90762 0.005928 + 42 8.90762 0.005928 + 43 8.90762 0.006029 + 44 8.90762 0.006029 + 45 9.31560 0.001207 + 46 9.31560 0.001207 + 47 9.61123 -0.000121 + 48 9.61123 -0.000128 + 49 9.71113 0.000377 + 50 9.71113 0.000377 + 51 9.71113 0.000384 + 52 9.71113 0.000384 + 53 10.24299 -0.266156 + 54 10.24299 -0.266156 + 55 10.24299 -0.269503 + 56 10.24299 -0.269504 + 57 10.26691 -0.002948 + 58 10.26691 -0.002948 + 59 10.26691 -0.002987 + 60 10.26691 -0.002987 + 61 10.50699 -0.000024 + 62 10.50699 -0.000024 + 63 10.50699 -0.000021 + 64 10.50699 -0.000021 + 65 10.65185 -0.002694 + 66 10.65185 -0.002694 + 67 10.70887 0.001252 + 68 10.70887 0.001252 + 69 10.70887 0.001288 + 70 10.70887 0.001288 + 71 11.02668 0.000296 + 72 11.02668 0.000296 + 73 11.02668 0.000296 + 74 11.02668 0.000296 + 75 11.03600 -0.290600 + 76 11.03600 -0.290600 + 77 11.03600 -0.100806 + 78 11.03600 -0.100806 + 79 11.03600 -0.282432 + 80 11.03600 -0.282432 + 81 11.31603 0.222897 + 82 11.31603 0.238216 + 83 11.68212 0.000022 + 84 11.68212 0.000020 + 85 11.68212 0.000022 + 86 11.68212 0.000020 + 87 11.70793 0.001585 + 88 11.70793 0.001585 + 89 11.70793 0.001628 + 90 11.70793 0.001628 + 91 12.32674 0.000337 + 92 12.32674 0.000337 + 93 12.50333 0.001389 + 94 12.50333 0.001389 + 95 12.50333 0.001412 + 96 12.50333 0.001412 + 97 12.62876 -0.001328 + 98 12.62876 -0.001328 + 99 12.62876 -0.001345 + 100 12.62876 -0.001345 + 101 12.65261 0.000139 + 102 12.65261 0.000139 + 103 12.65261 0.000139 + 104 12.65261 0.000139 + 105 12.87981 -0.091615 + 106 12.87981 -0.091615 + 107 12.87981 0.054539 + 108 12.87981 -0.091616 + 109 12.87981 -0.091616 + 110 12.87981 0.054539 + 111 12.87981 0.054539 + 112 12.87981 0.054539 + 113 12.87981 -0.092194 + 114 12.87981 -0.092194 + 115 12.87981 -0.092194 + 116 12.87981 -0.092194 + 117 12.89991 0.000063 + 118 12.89991 0.000063 + 119 12.89991 0.000065 + 120 12.89991 0.000065 + 121 12.94365 -0.000488 + 122 12.94365 -0.000488 + 123 12.94365 -0.000570 + 124 12.94365 -0.000570 + 125 13.12055 0.109620 + 126 13.12055 0.109620 + 127 13.12055 0.109464 + 128 13.12055 0.109464 + 129 13.28099 -0.030438 + 130 13.28099 -0.030438 + 131 13.50920 0.000058 + 132 13.50920 0.000058 + 133 13.50920 0.000062 + 134 13.50920 0.000062 + 135 13.51355 -0.124976 + 136 13.51355 -0.124977 + 137 13.51355 -0.128436 + 138 13.51355 -0.128751 + 139 13.73740 -0.001189 + 140 13.73740 -0.001189 + 141 13.73740 -0.001208 + 142 13.73740 -0.001208 + 143 13.84771 -0.000197 + 144 13.84771 -0.000197 + 145 13.91409 0.000359 + 146 13.91409 0.000359 + 147 13.91409 0.000349 + 148 13.91409 0.000349 + 149 13.91723 -0.000093 + 150 13.91723 -0.000093 + 151 13.91723 -0.000092 + 152 13.91723 -0.000092 + 153 14.02352 -0.000016 + 154 14.02352 -0.000016 + 155 14.48379 0.000015 + 156 14.48379 0.000015 + 157 14.48379 0.000014 + 158 14.48379 0.000014 + 159 14.48881 -0.027163 + 160 14.48881 -0.027163 + 161 14.48881 -0.028707 + 162 14.48881 -0.028707 + 163 14.48881 -0.028707 + 164 14.48881 -0.028707 + 165 14.48881 -0.027459 + 166 14.48881 -0.027459 + 167 14.70032 -0.000045 + 168 14.70032 -0.000045 + 169 14.70032 -0.000044 + 170 14.70032 -0.000044 + 171 14.73824 0.000274 + 172 14.73824 0.000274 + 173 14.73824 0.000273 + 174 14.73824 0.000273 + 175 14.80098 0.000130 + 176 14.80098 0.000130 + 177 15.00894 -0.000410 + 178 15.00894 -0.000410 + 179 15.00894 -0.000382 + 180 15.00894 -0.000382 + 181 15.05696 0.029093 + 182 15.05696 0.029093 + 183 15.05696 0.029093 + 184 15.05696 0.029093 + 185 15.05696 0.028322 + 186 15.05696 0.028322 + 187 15.05696 0.027414 + 188 15.05696 0.027414 + 189 15.11359 0.000069 + 190 15.11359 0.000069 + 191 15.11359 0.000064 + 192 15.11359 0.000064 + 193 15.17793 -0.000538 + 194 15.17793 -0.000538 + 195 15.35758 -0.000033 + 196 15.35758 -0.000032 + 197 15.35758 -0.000033 + 198 15.35758 -0.000032 + 199 15.38113 0.000020 + 200 15.38113 0.000020 + 201 15.40154 0.020702 + 202 15.40154 0.020702 + 203 15.40154 0.020359 + 204 15.40154 0.020359 + 205 15.53869 0.000009 + 206 15.58179 0.001215 + 207 15.58179 0.001215 + 208 15.58179 0.001180 + 209 15.58179 0.001180 + 210 15.73779 -0.000375 + 211 15.73779 -0.000375 + 212 15.73779 -0.000366 + 213 15.73779 -0.000366 + 214 15.80651 0.112154 + 215 15.80651 0.111185 + 216 15.80651 0.112966 + 217 15.80651 0.112967 + 218 15.95619 -0.000049 + 219 15.95619 -0.000049 + 220 15.95619 -0.000049 + 221 15.95619 -0.000049 + 222 16.29998 -0.000383 + 223 16.29998 -0.000383 + 224 16.29998 -0.000333 + 225 16.29998 -0.000333 + 226 16.30310 0.000018 + 227 16.30310 0.000018 + 228 16.30310 0.000017 + 229 16.30310 0.000017 + 230 16.39392 -0.000042 + 231 16.39392 -0.000042 + 232 16.39392 -0.000042 + 233 16.39392 -0.000042 + 234 16.64057 -0.000175 + 235 16.64057 -0.000175 + 236 16.64057 -0.000170 + 237 16.64057 -0.000170 + 238 16.64715 -0.008996 + 239 16.64715 -0.007701 + 240 16.64715 -0.007701 + 241 16.64715 -0.010330 + 242 16.75337 -0.000012 + 243 16.75337 -0.000013 + 244 16.75337 -0.000012 + 245 16.75337 -0.000013 + 246 16.78933 -0.000069 + 247 16.78933 -0.000069 + 248 16.78933 -0.000070 + 249 16.78933 -0.000070 + 250 16.89814 0.000007 + 251 16.89814 0.000007 + 252 16.93463 0.000030 + 253 16.93463 0.000030 + 254 16.93463 0.000029 + 255 16.93463 0.000029 + ------------------ END --------------------- + + Positive Jij = FM coupling + Negative Jij = AFM coupling + + Signs are already flipped according to the spin directions. + Assumed magnetic order (types): 1.0 1.0 1.0 1.0 1.0 1.0 -1.0 -1.0 -1.0 + TO BE CHECKED WHEN THERE ARE SEVERAL L-ORBITALS PER SITE + + +---------------------------- END OF BRIANNA -----------------------------+ + + + TIME: DMFT: 4.194m in, 5.497m added, 9.691m total + ***main: Stop before density. + + TIME: rspt: 0.008m in, 9.684m added, 9.691m total + + Cpulog for DIAGONAL: + Total Cholesky + + .11148 .01472 + diff --git a/data/CrNiP/RSPt/Jij/out-5 b/data/CrNiP/RSPt/Jij/out-5 new file mode 100644 index 0000000..7355569 --- /dev/null +++ b/data/CrNiP/RSPt/Jij/out-5 @@ -0,0 +1,3145 @@ + MPI RSPT + RSPt version number: rspt.6.0102221136 + Git hash of master, current: exported + compiler flags : -O2 -ftz -xHost -Nverbose -Nmkl -Nmpi -mkl=sequential + + MPI Task Configuration + Tasks in k-point parallelization: 100 + Tasks in intra-k-point parallelization: 1 + Total MPI tasks: 100 + FFT Configuration + single-threaded FFTW3 + + + + + RSPT + OUTPUT for : + LABEL + time date host + 18.32 25 Feb 2022 n695 + +c Parameters (para.glo): + integer ncqpar, ntppar, nclpar, nlmpar, nsdpar, nthpar + > , nchpar, norpar, nrppar, nktpar, nttpar, nespar + > , ntlpar, nylpar, optpar, nptpar, ntepar + parameter ( + > ncqpar= N/A + > , ntppar= 9, nclpar= 9 + > , nlmpar= 8, nsdpar= 2 + > , nthpar= 729, nchpar= 153 + > , norpar= 96, nrppar= 543 + > , nktpar= 8000, nttpar= 0 + > , nespar= 2, ntlpar= 3 + > , nylpar= 48, optpar= 5000 + > ) + parameter (nptpar = nrppar + 100, ntepar = ntlpar * nespar) +c fix these + integer nftpar, nprpar, nkwpar, newpar, nutpar + parameter (nftpar=512, nprpar=9, nkwpar=1, newpar=1, nutpar=1) + +readin: DMFT requires that prnt(7) and prnt(8) are set to T + + ntype lm lmwp valence + 9 8 8 111.0 + warpin warpmt pmix + T T 0.050 + fulrel spipol iterations + F T 1 + control variables : + + 1 + 2 + 3 + 4 + 5 + 6 + 7 + FFTFFFTTTFFFFFFFFFFFTFTFFFFFFFFTFFFFTFFFFFFFTFFFFFFFFFFFFFFFTFFFFFTTFFFF + + Exchange-Correlation function ... + Perdew and Wang 1992 + with PBE 96 gradient corrections + + ntl . nes . . . . log(epst) + 3 1 2 1 1 0.0 0.0 -38.000 + tail ( t )**2 ( tR )**2 . ? . . . + 1 -0.2000000 -0.7142129 0.000 0 0 0 1 + 2 -1.1000000 -3.9281707 0.000 0 0 0 1 + 3 -2.0000000 -7.1421286 0.000 0 0 0 1 + + Bravais lattice basis / 1.88972598 ... R(i,j) = R_i(j) + 5.05758865624770 .000000000000010 .000000000000000 + -2.92000017213500 5.84000034427000 .000000000000000 + .000000000000000 .000000000000001 3.51400020715151 + + Reciprocal lattice basis * 1.88972598 / twopi ... G(i,j) = G_i(j) + .197722683272133 .098861341636066 -.000000000000000 + -.000000000000000 .171232866618092 -.000000000000000 + .000000000000000 .000000000000000 .284575965011286 + + unit cell volume: + 103.790632819223 * 1.88972598**3 + 24.7781883897230 * 1.88972598**3 * 4pi/3 + + Procedures: + Diagonalization ... 2 + + Brillouin zone integration ... + + Brillouin zone vectors : 1 point sets + set nkbz iwsum + 1 8000 8000 + + Integration method: + Special points with Fermi smearing ... + kT(mRy) Ecut/kT + 2.000 564.000 + Spin axis ... + x y z + 0.00000000000000 0.00000000000000 0.00000000000000 + alpha beta gamma + 0.00000000000000 0.00000000000000 0.00000000000000 + Field strength Field star Mix Ratio + 0.0000 1 0.100000 + Type Z e Sites Harmonics + 1 28.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0880900 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 2.723071117E-06 543 + G*t/2pi: 1 2 3 + 2.5000000000000E-01 0.0000000000000E+00 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 2 28.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0880900 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 2.723071117E-06 543 + G*t/2pi: 1 2 3 + -2.4999999999990E-01-2.5000000000000E-01 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 3 28.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0880900 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 2.723071117E-06 543 + G*t/2pi: 1 2 3 + 0.0000000000000E+00 2.5000000000000E-01 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 4 24.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0429577 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 3.254078661E-06 535 + G*t/2pi: 1 2 3 + -4.0800000000000E-01 0.0000000000000E+00 5.0000000000000E-01 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 5 24.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0429577 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 3.254078661E-06 535 + G*t/2pi: 1 2 3 + 4.0800000000001E-01 4.0800000000000E-01 5.0000000000000E-01 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 6 24.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0429577 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 3.254078661E-06 535 + G*t/2pi: 1 2 3 + 0.0000000000000E+00-4.0800000000000E-01 5.0000000000000E-01 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 7 15.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 1.9188321 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 4.793339148E-06 517 + G*t/2pi: 1 2 3 + 3.3333333333333E-01-3.3333333333333E-01 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + Valence levels: + e l spin n i + 1 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 8 15.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 1.9188321 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 4.793339148E-06 517 + G*t/2pi: 1 2 3 + -3.3333333333333E-01 3.3333333333333E-01 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + Valence levels: + e l spin n i + 1 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 9 15.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 1.9188321 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 4.793339148E-06 517 + G*t/2pi: 1 2 3 + 0.0000000000000E+00 0.0000000000000E+00-4.9999999999999E-01 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + Valence levels: + e l spin n i + 1 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + + Valence Basis Functions. + Bases MD EV + 96 492 278 + t a l e tail + 1 1 0 1 1 + 1 1 0 1 2 + 1 1 0 1 3 + 1 1 1 1 1 + 1 1 1 1 2 + 1 1 1 1 3 + 1 1 2 1 1 + 1 1 2 1 2 + 1 1 0 2 1 + 1 1 0 2 2 + 1 1 1 2 1 + 1 1 1 2 2 + 2 1 0 1 1 + 2 1 0 1 2 + 2 1 0 1 3 + 2 1 1 1 1 + 2 1 1 1 2 + 2 1 1 1 3 + 2 1 2 1 1 + 2 1 2 1 2 + 2 1 0 2 1 + 2 1 0 2 2 + 2 1 1 2 1 + 2 1 1 2 2 + 3 1 0 1 1 + 3 1 0 1 2 + 3 1 0 1 3 + 3 1 1 1 1 + 3 1 1 1 2 + 3 1 1 1 3 + 3 1 2 1 1 + 3 1 2 1 2 + 3 1 0 2 1 + 3 1 0 2 2 + 3 1 1 2 1 + 3 1 1 2 2 + 4 1 0 1 1 + 4 1 0 1 2 + 4 1 0 1 3 + 4 1 1 1 1 + 4 1 1 1 2 + 4 1 1 1 3 + 4 1 2 1 1 + 4 1 2 1 2 + 4 1 0 2 1 + 4 1 0 2 2 + 4 1 1 2 1 + 4 1 1 2 2 + 5 1 0 1 1 + 5 1 0 1 2 + 5 1 0 1 3 + 5 1 1 1 1 + 5 1 1 1 2 + 5 1 1 1 3 + 5 1 2 1 1 + 5 1 2 1 2 + 5 1 0 2 1 + 5 1 0 2 2 + 5 1 1 2 1 + 5 1 1 2 2 + 6 1 0 1 1 + 6 1 0 1 2 + 6 1 0 1 3 + 6 1 1 1 1 + 6 1 1 1 2 + 6 1 1 1 3 + 6 1 2 1 1 + 6 1 2 1 2 + 6 1 0 2 1 + 6 1 0 2 2 + 6 1 1 2 1 + 6 1 1 2 2 + 7 1 0 1 1 + 7 1 0 1 2 + 7 1 0 1 3 + 7 1 1 1 1 + 7 1 1 1 2 + 7 1 1 1 3 + 7 1 2 1 1 + 7 1 2 1 2 + 8 1 0 1 1 + 8 1 0 1 2 + 8 1 0 1 3 + 8 1 1 1 1 + 8 1 1 1 2 + 8 1 1 1 3 + 8 1 2 1 1 + 8 1 2 1 2 + 9 1 0 1 1 + 9 1 0 1 2 + 9 1 0 1 3 + 9 1 1 1 1 + 9 1 1 1 2 + 9 1 1 1 3 + 9 1 2 1 1 + 9 1 2 1 2 + + unit cell volume: 700.413746856760 + radius of V/N: 2.64854799 + muffin tins interstitial v(I)/vcell + 310.338418161761 390.075328694998 .556921291801504 + FT initialization done + + Shift unit cell vectors. In Wyckof coordinates, : + a dx dy dz + 1 .000000000000000 .000000000000000 .000000000000000 + 2 .000000000000000 .000000000000000 .000000000000000 + 3 .000000000000000 .000000000000000 .000000000000000 + 4 .000000000000000 .000000000000000 .000000000000000 + 5 .000000000000000 .000000000000000 .000000000000000 + 6 .000000000000000 .000000000000000 .000000000000000 + 7 .000000000000000 .000000000000000 .000000000000000 + 8 .000000000000000 .000000000000000 .000000000000000 + 9 .000000000000000 .000000000000000 .000000000000000 + + New unit cell vectors in Wyckoff coordinates: + a x y z + 1 .250000000000000 -.000000000000000 .000000000000000 + 2 -.249999999999900 -.249999999999999 -.000000000000000 + 3 -.000000000000000 .250000000000000 .000000000000000 + 4 -.408000000000000 .000000000000000 .500000000000000 + 5 .408000000000010 .408000000000000 -.500000000000000 + 6 .000000000000000 -.408000000000000 .500000000000000 + 7 .333333333333333 -.333333333333333 .000000000000000 + 8 -.333333333333333 .333333333333333 -.000000000000000 + 9 .000000000000000 .000000000000000 -.499999999999990 + Reciprocal lattice read from gvector + + Reciprocal lattice: + Group: 1 Grid(-Mi:Mi): M = ( 24, 24, 14) + stars vectors max * S_a + 69629 69629 80.434778023968 + TIME: RLGEN: 0.010m in, 0.001m added, 0.011m total + + setchi: this lattice lacks inversion symmetry + cut on interstitial potential: 0.1110223024625E-15 + TIME: SETCHI: 0.011m in, 0.000m added, 0.011m total + + Bravais lattice: + Group: 1 Grid(-Mi:Mi): M = ( 24, 24, 14) + stars vectors max / S_a + 69629 69629 176.73192687591 + TIME: BLGEN: 0.011m in, 0.000m added, 0.012m total + + Nearest neighbors: min_{b+R} |b+R-a|, |b+R-a| < 1.1 (min|R|= 6.6404975) + ta tb d/L 2S/d d(au) d(A) a b + 1 7 2.230186969 .9507597573 4.21444 2.23018 1 7 + 8 2.230186969 .9507597573 4.21444 2.23018 1 8 + 9 2.284436388 .9281816873 4.31695 2.28443 1 9 + 2 2.528794328 .8739103171 4.77872 2.52879 1 2 + 3 2.528794328 .8739103171 4.77872 2.52879 1 3 + 4 2.660108500 .8217922244 5.02687 2.66010 1 4 + 5 2.723459798 .8026762440 5.14659 2.72345 1 5 + 6 2.723459798 .8026762440 5.14659 2.72345 1 6 + 1 3.514000207 .6288956525 6.64049 3.51400 1 1 + 2 8 2.230186969 .9507597573 4.21444 2.23018 2 8 + 7 2.230186969 .9507597573 4.21444 2.23018 2 7 + 9 2.284436388 .9281816873 4.31695 2.28443 2 9 + 1 2.528794328 .8739103171 4.77872 2.52879 2 1 + 3 2.528794328 .8739103171 4.77872 2.52879 2 3 + 5 2.660108500 .8217922244 5.02687 2.66010 2 5 + 6 2.723459798 .8026762440 5.14659 2.72345 2 6 + 4 2.723459798 .8026762440 5.14659 2.72345 2 4 + 2 3.514000207 .6288956525 6.64049 3.51400 2 2 + 3 8 2.230186969 .9507597573 4.21444 2.23018 3 8 + 7 2.230186969 .9507597573 4.21444 2.23018 3 7 + 9 2.284436388 .9281816873 4.31695 2.28443 3 9 + 1 2.528794328 .8739103171 4.77872 2.52879 3 1 + 2 2.528794328 .8739103171 4.77872 2.52879 3 2 + 6 2.660108500 .8217922244 5.02687 2.66010 3 6 + 4 2.723459798 .8026762440 5.14659 2.72345 3 4 + 5 2.723459798 .8026762440 5.14659 2.72345 3 5 + 3 3.514000207 .6288956525 6.64049 3.51400 3 3 + 4 9 2.382720140 .8798721321 4.50268 2.38272 4 9 + 8 2.493562284 .8407606514 4.71214 2.49356 4 8 + 7 2.493562284 .8407606514 4.71214 2.49356 4 7 + 1 2.660108500 .8217922244 5.02687 2.66010 4 1 + 3 2.723459798 .8026762440 5.14659 2.72345 4 3 + 2 2.723459798 .8026762440 5.14659 2.72345 4 2 + 5 3.064703982 .7055081084 5.79145 3.06470 4 5 + 6 3.064703982 .7055081084 5.79145 3.06470 4 6 + 4 3.514000207 .6153026130 6.64049 3.51400 4 4 + 5 9 2.382720140 .8798721321 4.50268 2.38272 5 9 + 8 2.493562284 .8407606514 4.71214 2.49356 5 8 + 7 2.493562284 .8407606514 4.71214 2.49356 5 7 + 2 2.660108500 .8217922244 5.02687 2.66010 5 2 + 1 2.723459798 .8026762440 5.14659 2.72345 5 1 + 3 2.723459798 .8026762440 5.14659 2.72345 5 3 + 6 3.064703982 .7055081084 5.79145 3.06470 5 6 + 4 3.064703982 .7055081084 5.79145 3.06470 5 4 + 5 3.514000207 .6153026130 6.64049 3.51400 5 5 + 6 9 2.382720140 .8798721321 4.50268 2.38272 6 9 + 7 2.493562284 .8407606514 4.71214 2.49356 6 7 + 8 2.493562284 .8407606514 4.71214 2.49356 6 8 + 3 2.660108500 .8217922244 5.02687 2.66010 6 3 + 2 2.723459798 .8026762440 5.14659 2.72345 6 2 + 1 2.723459798 .8026762440 5.14659 2.72345 6 1 + 5 3.064703982 .7055081084 5.79145 3.06470 6 5 + 4 3.064703982 .7055081084 5.79145 3.06470 6 4 + 6 3.514000207 .6153026130 6.64049 3.51400 6 6 + 7 1 2.230186969 .9507597573 4.21444 2.23018 7 1 + 3 2.230186969 .9507597573 4.21444 2.23018 7 3 + 2 2.230186969 .9507597573 4.21444 2.23018 7 2 + 6 2.493562284 .8407606514 4.71214 2.49356 7 6 + 4 2.493562284 .8407606514 4.71214 2.49356 7 4 + 5 2.493562284 .8407606514 4.71214 2.49356 7 5 + 8 3.371725770 .6023041994 6.37163 3.37172 7 8 + 7 3.514000207 .5779181762 6.64049 3.51400 7 7 + 9 3.802049978 .5341341125 7.18483 3.80204 7 9 + 8 2 2.230186969 .9507597573 4.21444 2.23018 8 2 + 3 2.230186969 .9507597573 4.21444 2.23018 8 3 + 1 2.230186969 .9507597573 4.21444 2.23018 8 1 + 5 2.493562284 .8407606514 4.71214 2.49356 8 5 + 4 2.493562284 .8407606514 4.71214 2.49356 8 4 + 6 2.493562284 .8407606514 4.71214 2.49356 8 6 + 7 3.371725770 .6023041994 6.37163 3.37172 8 7 + 8 3.514000207 .5779181762 6.64049 3.51400 8 8 + 9 3.802049978 .5341341125 7.18483 3.80204 8 9 + 9 2 2.284436388 .9281816873 4.31695 2.28443 9 2 + 1 2.284436388 .9281816873 4.31695 2.28443 9 1 + 3 2.284436388 .9281816873 4.31695 2.28443 9 3 + 4 2.382720140 .8798721321 4.50268 2.38272 9 4 + 6 2.382720140 .8798721321 4.50268 2.38272 9 6 + 5 2.382720140 .8798721321 4.50268 2.38272 9 5 + 9 3.514000207 .5779181762 6.64049 3.51400 9 9 + 7 3.802049978 .5341341125 7.18483 3.80204 9 7 + 8 3.802049978 .5341341125 7.18483 3.80204 9 8 + TIME: COUNTN: 0.012m in, 0.000m added, 0.012m total + TIME: ORDINSTEP: 0.012m in, 0.001m added, 0.012m total + TIME: INIT_GAUNT: 0.012m in, 0.000m added, 0.012m total + Readpot: + 2 spins in the input potential + 81 harmonics in the input potential for type 1 + 81 harmonics in the input potential for type 2 + 81 harmonics in the input potential for type 3 + 81 harmonics in the input potential for type 4 + 81 harmonics in the input potential for type 5 + 81 harmonics in the input potential for type 6 + 81 harmonics in the input potential for type 7 + 81 harmonics in the input potential for type 8 + 81 harmonics in the input potential for type 9 + 69629 stars in the input potential + TIME: GETPOT: 0.012m in, 0.010m added, 0.023m total + TIME: GETEP: 0.023m in, 0.000m added, 0.023m total + + Muffin tin energies + + type smt nmt sws nws + 1 2.0880900 543 2.0880900 543 + spin Q xl vinf + 1 0.0000000 0.4356986 0.0644291 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222423661 .222423661 .990349978 -1.00000000 2.93980142 -6.35259542 + 3 -6.75909494 -6.75909494 -6.72950085 -6.35259542 -6.72950085 -6.35259542 + 1 4 .387727083 1.16487528 2.03762474 -1.09457862 3.82034706 -5.19611593 + 3 -3.93386935 -3.89715313 -3.82032444 -5.19611593 -3.82032444 -5.19611593 + 2 3 -.686884749 .372877254 .678881240 -1.87032269 + 3 4 -.039149148 3.85664857 4.97353047 -1.36874243 + 4 5 .170802803 6.67509346 8.08631150 -1.43227474 + 5 6 .329436669 9.92361889 11.5947857 -1.50332942 + 6 7 .466896757 13.6487755 15.5705986 -1.57431894 + 7 8 .593307714 17.8610829 20.0307118 -1.64381657 + 8 9 .713210242 22.5631595 24.9802481 -1.71150735 + spin Q xl vinf + 2 0.0000000 0.4436125 0.0977715 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222646798 .222646798 .989525914 -1.00000000 2.93774311 -6.36390698 + 3 -6.77324523 -6.77324523 -6.74381369 -6.36390698 -6.74381369 -6.36390698 + 1 4 .388214540 1.16478908 2.03698860 -1.09513299 3.82038493 -5.21037906 + 3 -3.94683690 -3.91046213 -3.83411510 -5.21037906 -3.83411510 -5.21037906 + 2 3 -.687836048 .364219188 .668947862 -1.88894404 + 3 4 -.034467315 3.85811386 4.97423248 -1.36986910 + 4 5 .176811932 6.67783693 8.08853144 -1.43308412 + 5 6 .336373204 9.92714342 11.5978892 -1.50399672 + 6 7 .474551032 13.6528881 15.5743504 -1.57489595 + 7 8 .601541586 17.8656754 20.0349836 -1.64432786 + 8 9 .721923855 22.5681605 24.9849576 -1.71196738 + + type smt nmt sws nws + 2 2.0880900 543 2.0880900 543 + spin Q xl vinf + 1 0.0000000 0.4356824 0.0644762 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222512133 .222512133 .990436162 -1.00000000 2.93988536 -6.35264229 + 3 -6.75912171 -6.75912171 -6.72952921 -6.35264229 -6.72952921 -6.35264229 + 1 4 .387808541 1.16495762 2.03770641 -1.09457882 3.82043642 -5.19617264 + 3 -3.93388351 -3.89717008 -3.82034599 -5.19617264 -3.82034599 -5.19617264 + 2 3 -.686809334 .372903813 .678891098 -1.87038278 + 3 4 -.039047952 3.85674679 4.97362498 -1.36874175 + 4 5 .170904003 6.67519574 8.08641219 -1.43227374 + 5 6 .329536903 9.92372248 11.5948885 -1.50332839 + 6 7 .466995869 13.6488795 15.5707023 -1.57431794 + 7 8 .593405751 17.8611869 20.0308157 -1.64381562 + 8 9 .713307308 22.5632634 24.9803521 -1.71150645 + spin Q xl vinf + 2 0.0000000 0.4436086 0.0978699 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222721674 .222721674 .989595260 -1.00000000 2.93780598 -6.36398810 + 3 -6.77333429 -6.77333429 -6.74390489 -6.36398810 -6.74390489 -6.36398810 + 1 4 .388282867 1.16485659 2.03705364 -1.09513470 3.82045936 -5.21047872 + 3 -3.94690926 -3.91053841 -3.83419765 -5.21047872 -3.83419765 -5.21047872 + 2 3 -.687778806 .364201864 .668908985 -1.88906311 + 3 4 -.034365802 3.85820281 4.97431505 -1.36987138 + 4 5 .176917308 6.67793395 8.08862502 -1.43308519 + 5 6 .336480217 9.92724414 11.5979876 -1.50399736 + 6 7 .474658882 13.6529911 15.5744517 -1.57489637 + 7 8 .601649903 17.8657797 20.0350868 -1.64432816 + 8 9 .722032448 22.5682659 24.9850620 -1.71196759 + + type smt nmt sws nws + 3 2.0880900 543 2.0880900 543 + spin Q xl vinf + 1 0.0000000 0.4356985 0.0644286 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222423658 .222423658 .990349976 -1.00000000 2.93980141 -6.35259539 + 3 -6.75909494 -6.75909494 -6.72950085 -6.35259539 -6.72950085 -6.35259539 + 1 4 .387727079 1.16487528 2.03762474 -1.09457862 3.82034705 -5.19611590 + 3 -3.93386935 -3.89715313 -3.82032444 -5.19611590 -3.82032444 -5.19611590 + 2 3 -.686884753 .372877254 .678881235 -1.87032264 + 3 4 -.039149154 3.85664857 4.97353046 -1.36874243 + 4 5 .170802795 6.67509345 8.08631150 -1.43227474 + 5 6 .329436659 9.92361889 11.5947857 -1.50332942 + 6 7 .466896745 13.6487755 15.5705986 -1.57431894 + 7 8 .593307700 17.8610828 20.0307118 -1.64381657 + 8 9 .713210227 22.5631595 24.9802481 -1.71150734 + spin Q xl vinf + 2 0.0000000 0.4436124 0.0977712 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222646796 .222646796 .989525913 -1.00000000 2.93774310 -6.36390696 + 3 -6.77324523 -6.77324523 -6.74381368 -6.36390696 -6.74381368 -6.36390696 + 1 4 .388214537 1.16478907 2.03698859 -1.09513298 3.82038492 -5.21037904 + 3 -3.94683690 -3.91046213 -3.83411510 -5.21037904 -3.83411510 -5.21037904 + 2 3 -.687836051 .364219188 .668947859 -1.88894401 + 3 4 -.034467320 3.85811385 4.97423248 -1.36986909 + 4 5 .176811925 6.67783693 8.08853144 -1.43308412 + 5 6 .336373196 9.92714342 11.5978892 -1.50399672 + 6 7 .474551022 13.6528881 15.5743504 -1.57489594 + 7 8 .601541574 17.8656754 20.0349836 -1.64432786 + 8 9 .721923843 22.5681605 24.9849576 -1.71196738 + + type smt nmt sws nws + 4 2.0429577 535 2.0429577 535 + spin Q xl vinf + 1 0.0000000 0.4892096 0.2370668 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .997724994 .997724994 1.85774176 -1.00000000 3.91052870 -5.15790189 + 3 -4.42953858 -4.42953858 -4.26621976 -5.15790189 -4.26621976 -5.15790189 + 1 4 1.31145283 2.06781426 2.96147310 -1.07205920 4.65333017 -4.17510073 + 3 -2.61644358 -2.45433771 -2.16675701 -4.17510073 -2.16675701 -4.17510073 + 2 3 -.830393174 .464952024 .923600241 -1.75474475 + 3 4 -.159825164 3.81400667 4.94971278 -1.39442360 + 4 5 .096562531 6.80235450 8.25447571 -1.44890267 + 5 6 .285230096 10.2222624 11.9507881 -1.51608119 + 6 7 .444986171 14.1322872 16.1255971 -1.58477214 + 7 8 .589152457 18.5468952 20.8010496 -1.65269536 + 8 9 .723834919 23.4703847 25.9844733 -1.71921942 + spin Q xl vinf + 2 0.0000000 0.5009011 0.1123147 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .845737820 .845737820 1.70612043 -1.00000000 3.75956390 -5.16473321 + 3 -4.60294217 -4.60294217 -4.44154191 -5.16473321 -4.44154191 -5.16473321 + 1 4 1.15453460 1.91303399 2.80793334 -1.07188280 4.50311517 -4.18285368 + 3 -2.78407701 -2.62419830 -2.34007426 -4.18285368 -2.34007426 -4.18285368 + 2 3 -.983956220 .301032883 .754163595 -1.75936137 + 3 4 -.307836794 3.66557467 4.79916225 -1.39336601 + 4 5 -.052180352 6.65600249 8.10711245 -1.44785182 + 5 6 .135182512 10.0766333 11.8046976 -1.51508054 + 6 7 .293551558 13.9868604 15.9800631 -1.58382800 + 7 8 .436402463 18.4013930 20.6556904 -1.65180864 + 8 9 .569893938 23.3246421 25.8390577 -1.71838886 + + type smt nmt sws nws + 5 2.0429577 535 2.0429577 535 + spin Q xl vinf + 1 0.0000000 0.4893231 0.2372634 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .997541815 .997541815 1.85755919 -1.00000000 3.91034534 -5.15786347 + 3 -4.42962481 -4.42962481 -4.26629618 -5.15786347 -4.26629618 -5.15786347 + 1 4 1.31129304 2.06764648 2.96130184 -1.07205960 4.65314523 -4.17505647 + 3 -2.61655912 -2.45444188 -2.16684375 -4.17505647 -2.16684375 -4.17505647 + 2 3 -.830582532 .464810296 .923483483 -1.75472324 + 3 4 -.160043468 3.81379817 4.94951487 -1.39442787 + 4 5 .096342568 6.80213714 8.25426559 -1.44890687 + 5 6 .285011275 10.2220410 11.9505724 -1.51608522 + 6 7 .444769535 14.1320635 16.1253782 -1.58477599 + 7 8 .588938441 18.5466701 20.8008286 -1.65269905 + 8 9 .723623676 23.4701588 25.9842509 -1.71922296 + spin Q xl vinf + 2 0.0000000 0.5009062 0.1121560 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .845572564 .845572564 1.70595467 -1.00000000 3.75938852 -5.16467915 + 3 -4.60301855 -4.60301855 -4.44160913 -5.16467915 -4.44160913 -5.16467915 + 1 4 1.15439279 1.91288404 2.80777847 -1.07188237 4.50293650 -4.18278896 + 3 -2.78418147 -2.62429217 -2.34015227 -4.18278896 -2.34015227 -4.18278896 + 2 3 -.984128906 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7 .444986167 14.1322872 16.1255971 -1.58477214 + 7 8 .589152452 18.5468952 20.8010496 -1.65269536 + 8 9 .723834914 23.4703847 25.9844733 -1.71921942 + spin Q xl vinf + 2 0.0000000 0.5009011 0.1123147 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .845737820 .845737820 1.70612043 -1.00000000 3.75956390 -5.16473321 + 3 -4.60294217 -4.60294217 -4.44154191 -5.16473321 -4.44154191 -5.16473321 + 1 4 1.15453460 1.91303399 2.80793334 -1.07188280 4.50311517 -4.18285368 + 3 -2.78407701 -2.62419830 -2.34007426 -4.18285368 -2.34007426 -4.18285368 + 2 3 -.983956221 .301032882 .754163594 -1.75936137 + 3 4 -.307836795 3.66557467 4.79916225 -1.39336601 + 4 5 -.052180353 6.65600249 8.10711245 -1.44785182 + 5 6 .135182511 10.0766333 11.8046976 -1.51508054 + 6 7 .293551557 13.9868604 15.9800631 -1.58382800 + 7 8 .436402462 18.4013930 20.6556904 -1.65180864 + 8 9 .569893937 23.3246421 25.8390577 -1.71838886 + + type smt nmt sws nws + 7 1.9188321 517 1.9188321 517 + spin Q xl vinf + 1 0.0000000 0.6309522 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in, 0.001m added, 0.028m total + + splitting parameters for structure functions. + nstgm gcut nstrm rcut lmx t2 eta + 440 3.3290908 440 29.2054763 10 -0.2000000 0.2188720 + -1.1000000 0.2147439 + -2.0000000 0.2133636 + EIGEN: Allocating arrays for the diagonalization. + EIGEN: Starting the k-point loop. + TIME: EIGEN: 0.028m in, 4.166m added, 4.194m total + + Cpulog for EIGEN: + FC+VI FC junk STRC O+T Int + 1.9259 .00118 .12239 .03113 + O+H Mt Diag + 1.8859 .11510 .02139 + + Electron entropy + T = 315.786772 K + S/k = .618913322 + N = 110.999999 + + Eigenvalue sum: -138.505132477504 + fermi energy = 8.9821521952892E-01 + D(ef) = 9.2405419213910E+01 + eigenvalues within 1127.99999 mRy of E Fermi ...496150 + + TIME: FERMI: 4.194m in, 0.010m added, 4.204m total + TIME: EIGEN0: 0.028m in, 4.176m added, 4.204m total + + + +---------------------------- BRIANNA --------------------------------+ + + *********************************************** + Initialization of the DMFT code + *********************************************** + + Readin: Setting the temperature to 2.000000000000000E-003 + Readin: Info: Since nmats_tail < 1 the dynamical part of the asymptotics can not be calculated. + Readin: The self-energies should be converged and checked before the Jij calcul + ation. + Readin: Skipping the DMFT loop (maxiter = 0, maxsolveriter = 0) + + *********************************************** + Formated and processed input data + *********************************************** + matsubara + 1200 60 60 0 ! nmats nmats_head nmats_log nmats_tail + + energymesh + 1001 -1.00 1.00 0.010 ! nemesh emin emax eim + + inputoutput + F F ! readsig csc + + convergency + 1.00E-06 1.00E-04 0 0 ! ndelta sigma_acc maxiter maxsolveriter + + projection + 1 ! basis_type + + verbose + UppASD + + mixing + 3 0.15000 0.01000 ! mix_method max_slope sigdiff_factor + + cluster + 9 ! ntot [eV] [UJ] [Cf] + 1 2 1 1 0 ! id + 2 2 1 1 0 ! id + 3 2 1 1 0 ! id + 4 2 1 1 0 ! id + 5 2 1 1 0 ! id + 6 2 1 1 0 ! id + 7 2 1 1 0 ! id + 8 2 1 1 0 ! id + 9 2 1 1 0 ! id + + + *********************************************** + Initialization of cluster 0102010100-obs + *********************************************** + + *********************************************** + ID 0102010100-obs Initial local properties + *********************************************** + + ID 0102010100-obs Local hamiltonian: + Real part: + 0.82580661353 -0.00000000066 -0.00063743428 -0.00000000013 -0.00386612810 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00430525586 0.00000000004 0.00356624337 0.00000000002 0.00018536752 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00430525410 -0.00000000006 -0.00281074531 -0.00000000006 -0.00009316218 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00003697479 0.00006888313 -0.00020114928 0.00000007223 -0.00023301492 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00121872656 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0.00000000040 -0.00000000000 0.00000000040 -0.00000000000 0.00000000000 + + *********************************************** + ID 0102010100-obs Spherically averaged Coloumb parameters + *********************************************** + + Setting sigma=0! + Jij: The chemical potential is taken from the LDA calculation. + + Index of cluster, used for the Jij projection: 1 + + Start calculating Lichtenstein's formula. + + INFO: Localised basis will be constructed using projections of BRIANNA + You have chosen MTH projection + + The following chemical potential will be used: 0.898215 + + List of neighbours will be generated automatically + Radius of cluster to look for neighbours [in a] : 9.0000 + Maximal translations in each direction 3 3 4 + Total number of generated neighbours: 255 + INFO: UppASD outfile (jfile) will be produced + Number of generated inequivalent neighbours: 255 + + + ----- Exchange parameters: initialisation ----- + Structural information: + Central 5 (type 5) at 3.89944 2.25134 -3.32025 + Neighbor 9 (type 9) at 0.00000 0.00000 -3.32025 ; dist: 4.5027 a.u. (d/a= 2.3827 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 0.00000 0.00000 ; dist: 4.7121 a.u. (d/a= 2.4936 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 0.00000 -6.64050 ; dist: 4.7121 a.u. (d/a= 2.4936 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 5.51800 -6.64050 ; dist: 4.7121 a.u. (d/a= 2.4936 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 5.51800 0.00000 ; dist: 4.7121 a.u. (d/a= 2.4936 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 4.13850 -6.64050 ; dist: 5.0269 a.u. (d/a= 2.6601 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 4.13850 0.00000 ; dist: 5.0269 a.u. (d/a= 2.6601 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -1.37950 0.00000 ; dist: 5.1466 a.u. (d/a= 2.7235 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -1.37950 -6.64050 ; dist: 5.1466 a.u. (d/a= 2.7235 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 2.75900 0.00000 ; dist: 5.1466 a.u. (d/a= 2.7235 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 2.75900 -6.64050 ; dist: 5.1466 a.u. (d/a= 2.7235 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 1.01531 -3.32025 ; dist: 5.7915 a.u. (d/a= 3.0647 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -3.26666 -3.32025 ; dist: 5.7915 a.u. (d/a= 3.0647 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 7.76934 -3.32025 ; dist: 5.7915 a.u. (d/a= 3.0647 )[ 1 ] + Neighbor 6 (type 6) at 0.00000 6.53331 -3.32025 ; dist: 5.7915 a.u. (d/a= 3.0647 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 5.51800 -3.32025 ; dist: 6.5333 a.u. (d/a= 3.4573 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 2.25134 -9.96075 ; dist: 6.6405 a.u. (d/a= 3.5140 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 2.25134 3.32025 ; dist: 6.6405 a.u. (d/a= 3.5140 )[ 1 ] + Neighbor 6 (type 6) at -0.00000 -4.50269 -3.32025 ; dist: 7.7989 a.u. (d/a= 4.1270 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 2.25134 -3.32025 ; dist: 7.7989 a.u. (d/a= 4.1270 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -1.37950 -0.00000 ; dist: 7.9847 a.u. (d/a= 4.2253 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -1.37950 -6.64050 ; dist: 7.9847 a.u. (d/a= 4.2253 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 0.00000 -9.96075 ; dist: 8.0231 a.u. (d/a= 4.2457 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 0.00000 3.32025 ; dist: 8.0231 a.u. (d/a= 4.2457 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 -2.75900 -6.64050 ; dist: 8.2547 a.u. (d/a= 4.3682 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 -2.75900 0.00000 ; dist: 8.2547 a.u. (d/a= 4.3682 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 9.65650 -6.64050 ; dist: 8.2547 a.u. (d/a= 4.3682 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 9.65650 0.00000 ; dist: 8.2547 a.u. (d/a= 4.3682 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 -5.51800 -6.64050 ; dist: 8.4792 a.u. (d/a= 4.4870 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 -5.51800 -0.00000 ; dist: 8.4792 a.u. (d/a= 4.4870 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 5.51800 0.00000 ; dist: 8.4792 a.u. (d/a= 4.4870 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 5.51800 -6.64050 ; dist: 8.4792 a.u. (d/a= 4.4870 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 1.01531 3.32025 ; dist: 8.8112 a.u. (d/a= 4.6627 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 1.01531 -9.96075 ; dist: 8.8112 a.u. (d/a= 4.6627 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -3.26666 3.32025 ; dist: 8.8112 a.u. (d/a= 4.6627 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -3.26666 -9.96075 ; dist: 8.8112 a.u. (d/a= 4.6627 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 7.76934 -9.96075 ; dist: 8.8112 a.u. (d/a= 4.6627 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 7.76934 3.32025 ; dist: 8.8112 a.u. (d/a= 4.6627 )[ 1 ] + Neighbor 6 (type 6) at 0.00000 6.53331 3.32025 ; dist: 8.8112 a.u. (d/a= 4.6627 )[ 1 ] + Neighbor 6 (type 6) at 0.00000 6.53331 -9.96075 ; dist: 8.8112 a.u. (d/a= 4.6627 )[ 1 ] + Neighbor 1 (type 1) at 11.94682 4.13850 -6.64050 ; dist: 8.9076 a.u. (d/a= 4.7137 )[ 1 ] + Neighbor 1 (type 1) at 11.94682 4.13850 0.00000 ; dist: 8.9076 a.u. (d/a= 4.7137 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 8.27700 -6.64050 ; dist: 8.9076 a.u. (d/a= 4.7137 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 8.27700 0.00000 ; dist: 8.9076 a.u. (d/a= 4.7137 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 5.51800 -9.96075 ; dist: 9.3156 a.u. (d/a= 4.9296 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 5.51800 3.32025 ; dist: 9.3156 a.u. (d/a= 4.9296 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 -5.51800 -3.32025 ; dist: 9.6112 a.u. (d/a= 5.0860 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 11.03600 -3.32025 ; dist: 9.6112 a.u. (d/a= 5.0860 )[ 1 ] + Neighbor 7 (type 7) at 12.74328 0.00000 -6.64050 ; dist: 9.7111 a.u. (d/a= 5.1389 )[ 1 ] + Neighbor 7 (type 7) at 12.74328 0.00000 0.00000 ; dist: 9.7111 a.u. (d/a= 5.1389 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 11.03600 -6.64050 ; dist: 9.7111 a.u. (d/a= 5.1389 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 11.03600 0.00000 ; dist: 9.7111 a.u. (d/a= 5.1389 )[ 1 ] + Neighbor 6 (type 6) at -0.00000 -4.50269 3.32025 ; dist: 10.2430 a.u. (d/a= 5.4204 )[ 1 ] + Neighbor 6 (type 6) at -0.00000 -4.50269 -9.96075 ; dist: 10.2430 a.u. (d/a= 5.4204 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 2.25134 3.32025 ; dist: 10.2430 a.u. (d/a= 5.4204 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 2.25134 -9.96075 ; dist: 10.2430 a.u. (d/a= 5.4204 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 9.65650 -6.64050 ; dist: 10.2669 a.u. (d/a= 5.4330 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 9.65650 0.00000 ; dist: 10.2669 a.u. (d/a= 5.4330 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 -6.89750 -6.64050 ; dist: 10.2669 a.u. (d/a= 5.4330 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 -6.89750 -0.00000 ; dist: 10.2669 a.u. (d/a= 5.4330 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 0.00000 6.64050 ; dist: 10.5070 a.u. (d/a= 5.5601 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 0.00000 -13.28099 ; dist: 10.5070 a.u. (d/a= 5.5601 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 5.51800 -13.28099 ; dist: 10.5070 a.u. (d/a= 5.5601 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 5.51800 6.64050 ; dist: 10.5070 a.u. (d/a= 5.5601 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 4.13850 -13.28099 ; dist: 10.6518 a.u. (d/a= 5.6367 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 4.13850 6.64050 ; dist: 10.6518 a.u. (d/a= 5.6367 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -1.37950 6.64050 ; dist: 10.7089 a.u. (d/a= 5.6669 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -1.37950 -13.28099 ; dist: 10.7089 a.u. (d/a= 5.6669 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 2.75900 6.64050 ; dist: 10.7089 a.u. (d/a= 5.6669 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 2.75900 -13.28099 ; dist: 10.7089 a.u. (d/a= 5.6669 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 -5.51800 -0.00000 ; dist: 11.0267 a.u. (d/a= 5.8351 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 -5.51800 -6.64050 ; dist: 11.0267 a.u. (d/a= 5.8351 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -0.00000 -6.64050 ; dist: 11.0267 a.u. (d/a= 5.8351 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -0.00000 -0.00000 ; dist: 11.0267 a.u. (d/a= 5.8351 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 -8.78466 -3.32025 ; dist: 11.0360 a.u. (d/a= 5.8400 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 13.28734 -3.32025 ; dist: 11.0360 a.u. (d/a= 5.8400 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 7.76934 -3.32025 ; dist: 11.0360 a.u. (d/a= 5.8400 )[ 1 ] + Neighbor 5 (type 5) at 13.45690 -3.26666 -3.32025 ; dist: 11.0360 a.u. (d/a= 5.8400 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 -3.26666 -3.32025 ; dist: 11.0360 a.u. (d/a= 5.8400 )[ 1 ] + Neighbor 5 (type 5) at 13.45690 7.76934 -3.32025 ; dist: 11.0360 a.u. (d/a= 5.8400 )[ 1 ] + Neighbor 4 (type 4) at 15.21547 2.25134 -3.32025 ; dist: 11.3160 a.u. (d/a= 5.9882 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 12.05131 -3.32025 ; dist: 11.3160 a.u. (d/a= 5.9882 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 -5.51800 -9.96075 ; dist: 11.6821 a.u. (d/a= 6.1819 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 -5.51800 3.32025 ; dist: 11.6821 a.u. (d/a= 6.1819 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 11.03600 -9.96075 ; dist: 11.6821 a.u. (d/a= 6.1819 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 11.03600 3.32025 ; dist: 11.6821 a.u. (d/a= 6.1819 )[ 1 ] + Neighbor 3 (type 3) at -0.00000 -8.27700 -0.00000 ; dist: 11.7079 a.u. (d/a= 6.1956 )[ 1 ] + Neighbor 3 (type 3) at -0.00000 -8.27700 -6.64050 ; dist: 11.7079 a.u. (d/a= 6.1956 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 4.13850 0.00000 ; dist: 11.7079 a.u. (d/a= 6.1956 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 4.13850 -6.64050 ; dist: 11.7079 a.u. (d/a= 6.1956 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -1.37950 6.64050 ; dist: 12.3267 a.u. (d/a= 6.5230 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -1.37950 -13.28099 ; dist: 12.3267 a.u. (d/a= 6.5230 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 -2.75900 6.64050 ; dist: 12.5033 a.u. (d/a= 6.6165 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 -2.75900 -13.28099 ; dist: 12.5033 a.u. (d/a= 6.6165 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 9.65650 -13.28099 ; dist: 12.5033 a.u. (d/a= 6.6165 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 9.65650 6.64050 ; dist: 12.5033 a.u. (d/a= 6.6165 )[ 1 ] + Neighbor 1 (type 1) at 11.94682 -6.89750 -6.64050 ; dist: 12.6288 a.u. (d/a= 6.6829 )[ 1 ] + Neighbor 1 (type 1) at 11.94682 -6.89750 0.00000 ; dist: 12.6288 a.u. (d/a= 6.6829 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 13.79500 -6.64050 ; dist: 12.6288 a.u. (d/a= 6.6829 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 13.79500 0.00000 ; dist: 12.6288 a.u. (d/a= 6.6829 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 -5.51800 6.64050 ; dist: 12.6526 a.u. (d/a= 6.6955 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 -5.51800 -13.28099 ; dist: 12.6526 a.u. (d/a= 6.6955 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 5.51800 -13.28099 ; dist: 12.6526 a.u. (d/a= 6.6955 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 5.51800 6.64050 ; dist: 12.6526 a.u. (d/a= 6.6955 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 -8.78466 3.32025 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 13.28734 -9.96075 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 -8.78466 -9.96075 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 13.28734 3.32025 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 7.76934 -9.96075 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 7.76934 3.32025 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 5 (type 5) at 13.45690 -3.26666 -9.96075 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 5 (type 5) at 13.45690 -3.26666 3.32025 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 -3.26666 3.32025 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 -3.26666 -9.96075 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 5 (type 5) at 13.45690 7.76934 -9.96075 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 5 (type 5) at 13.45690 7.76934 3.32025 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 8 (type 8) at 15.92909 5.51800 -6.64050 ; dist: 12.8999 a.u. (d/a= 6.8263 )[ 1 ] + Neighbor 8 (type 8) at 15.92909 5.51800 0.00000 ; dist: 12.8999 a.u. (d/a= 6.8263 )[ 1 ] + Neighbor 7 (type 7) at 12.74328 11.03600 -6.64050 ; dist: 12.8999 a.u. (d/a= 6.8263 )[ 1 ] + Neighbor 7 (type 7) at 12.74328 11.03600 0.00000 ; dist: 12.8999 a.u. (d/a= 6.8263 )[ 1 ] + Neighbor 1 (type 1) at 11.94682 4.13850 -13.28099 ; dist: 12.9437 a.u. (d/a= 6.8495 )[ 1 ] + Neighbor 1 (type 1) at 11.94682 4.13850 6.64050 ; dist: 12.9437 a.u. (d/a= 6.8495 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 8.27700 -13.28099 ; dist: 12.9437 a.u. (d/a= 6.8495 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 8.27700 6.64050 ; dist: 12.9437 a.u. (d/a= 6.8495 )[ 1 ] + Neighbor 4 (type 4) at 15.21547 2.25134 -9.96075 ; dist: 13.1205 a.u. (d/a= 6.9431 )[ 1 ] + Neighbor 4 (type 4) at 15.21547 2.25134 3.32025 ; dist: 13.1205 a.u. (d/a= 6.9431 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 12.05131 -9.96075 ; dist: 13.1205 a.u. (d/a= 6.9431 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 12.05131 3.32025 ; dist: 13.1205 a.u. (d/a= 6.9431 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 2.25134 9.96075 ; dist: 13.2810 a.u. (d/a= 7.0280 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 2.25134 -16.60124 ; dist: 13.2810 a.u. (d/a= 7.0280 )[ 1 ] + Neighbor 7 (type 7) at 12.74328 0.00000 -13.28099 ; dist: 13.5092 a.u. (d/a= 7.1488 )[ 1 ] + Neighbor 7 (type 7) at 12.74328 0.00000 6.64050 ; dist: 13.5092 a.u. (d/a= 7.1488 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 11.03600 -13.28099 ; dist: 13.5092 a.u. (d/a= 7.1488 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 11.03600 6.64050 ; dist: 13.5092 a.u. (d/a= 7.1488 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 -10.02069 -3.32025 ; dist: 13.5135 a.u. (d/a= 7.1511 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 -8.78466 -3.32025 ; dist: 13.5135 a.u. (d/a= 7.1511 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 13.28734 -3.32025 ; dist: 13.5135 a.u. (d/a= 7.1511 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 1.01531 -3.32025 ; dist: 13.5135 a.u. (d/a= 7.1511 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 15.17450 -6.64050 ; dist: 13.7374 a.u. (d/a= 7.2695 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 15.17450 0.00000 ; dist: 13.7374 a.u. (d/a= 7.2695 )[ 1 ] + Neighbor 2 (type 2) at 16.72555 -1.37950 -6.64050 ; dist: 13.7374 a.u. (d/a= 7.2695 )[ 1 ] + Neighbor 2 (type 2) at 16.72555 -1.37950 0.00000 ; dist: 13.7374 a.u. (d/a= 7.2695 )[ 1 ] + Neighbor 9 (type 9) at -0.00000 -11.03600 -3.32025 ; dist: 13.8477 a.u. (d/a= 7.3279 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 5.51800 -3.32025 ; dist: 13.8477 a.u. (d/a= 7.3279 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 9.65650 -13.28099 ; dist: 13.9141 a.u. (d/a= 7.3630 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 9.65650 6.64050 ; dist: 13.9141 a.u. (d/a= 7.3630 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 -6.89750 6.64050 ; dist: 13.9141 a.u. (d/a= 7.3630 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 -6.89750 -13.28099 ; dist: 13.9141 a.u. (d/a= 7.3630 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 -11.03600 -0.00000 ; dist: 13.9172 a.u. (d/a= 7.3647 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 -11.03600 -6.64050 ; dist: 13.9172 a.u. (d/a= 7.3647 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 11.03600 -6.64050 ; dist: 13.9172 a.u. (d/a= 7.3647 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 11.03600 0.00000 ; dist: 13.9172 a.u. (d/a= 7.3647 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 0.00000 -16.60124 ; dist: 14.0235 a.u. (d/a= 7.4209 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 0.00000 9.96075 ; dist: 14.0235 a.u. (d/a= 7.4209 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 -5.51800 6.64050 ; dist: 14.4838 a.u. (d/a= 7.6645 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 -5.51800 -13.28099 ; dist: 14.4838 a.u. (d/a= 7.6645 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -0.00000 6.64050 ; dist: 14.4838 a.u. (d/a= 7.6645 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -0.00000 -13.28099 ; dist: 14.4838 a.u. (d/a= 7.6645 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 1.01531 9.96075 ; dist: 14.4888 a.u. (d/a= 7.6672 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 1.01531 -16.60124 ; dist: 14.4888 a.u. (d/a= 7.6672 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -3.26666 -16.60124 ; dist: 14.4888 a.u. (d/a= 7.6672 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -3.26666 9.96075 ; dist: 14.4888 a.u. (d/a= 7.6672 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 7.76934 -16.60124 ; dist: 14.4888 a.u. (d/a= 7.6672 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 7.76934 9.96075 ; dist: 14.4888 a.u. (d/a= 7.6672 )[ 1 ] + Neighbor 6 (type 6) at 0.00000 6.53331 9.96075 ; dist: 14.4888 a.u. (d/a= 7.6672 )[ 1 ] + Neighbor 6 (type 6) at 0.00000 6.53331 -16.60124 ; dist: 14.4888 a.u. (d/a= 7.6672 )[ 1 ] + Neighbor 8 (type 8) at 15.92909 -5.51800 -6.64050 ; dist: 14.7003 a.u. (d/a= 7.7791 )[ 1 ] + Neighbor 8 (type 8) at 15.92909 -5.51800 0.00000 ; dist: 14.7003 a.u. (d/a= 7.7791 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 16.55400 -6.64050 ; dist: 14.7003 a.u. (d/a= 7.7791 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 16.55400 0.00000 ; dist: 14.7003 a.u. (d/a= 7.7791 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 -6.89750 -0.00000 ; dist: 14.7382 a.u. (d/a= 7.7991 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 -6.89750 -6.64050 ; dist: 14.7382 a.u. (d/a= 7.7991 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 -2.75900 -6.64050 ; dist: 14.7382 a.u. (d/a= 7.7991 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 -2.75900 -0.00000 ; dist: 14.7382 a.u. (d/a= 7.7991 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 5.51800 -16.60124 ; dist: 14.8010 a.u. (d/a= 7.8323 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 5.51800 9.96075 ; dist: 14.8010 a.u. (d/a= 7.8323 )[ 1 ] + Neighbor 3 (type 3) at -0.00000 -8.27700 6.64050 ; dist: 15.0089 a.u. (d/a= 7.9424 )[ 1 ] + Neighbor 3 (type 3) at -0.00000 -8.27700 -13.28099 ; dist: 15.0089 a.u. (d/a= 7.9424 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 4.13850 6.64050 ; dist: 15.0089 a.u. (d/a= 7.9424 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 4.13850 -13.28099 ; dist: 15.0089 a.u. (d/a= 7.9424 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 -10.02069 3.32025 ; dist: 15.0570 a.u. (d/a= 7.9678 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 -10.02069 -9.96075 ; dist: 15.0570 a.u. (d/a= 7.9678 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 -8.78466 3.32025 ; dist: 15.0570 a.u. (d/a= 7.9678 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 -8.78466 -9.96075 ; dist: 15.0570 a.u. (d/a= 7.9678 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 13.28734 -9.96075 ; dist: 15.0570 a.u. (d/a= 7.9678 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 13.28734 3.32025 ; dist: 15.0570 a.u. (d/a= 7.9678 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 1.01531 3.32025 ; dist: 15.0570 a.u. (d/a= 7.9678 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 1.01531 -9.96075 ; dist: 15.0570 a.u. (d/a= 7.9678 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -12.41550 -0.00000 ; dist: 15.1136 a.u. (d/a= 7.9978 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -12.41550 -6.64050 ; dist: 15.1136 a.u. (d/a= 7.9978 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 8.27700 -6.64050 ; dist: 15.1136 a.u. (d/a= 7.9978 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 8.27700 0.00000 ; dist: 15.1136 a.u. (d/a= 7.9978 )[ 1 ] + Neighbor 2 (type 2) at 16.72555 9.65650 -6.64050 ; dist: 15.1779 a.u. (d/a= 8.0318 )[ 1 ] + Neighbor 2 (type 2) at 16.72555 9.65650 0.00000 ; dist: 15.1779 a.u. (d/a= 8.0318 )[ 1 ] + Neighbor 9 (type 9) at -0.00000 -11.03600 -9.96075 ; dist: 15.3576 a.u. (d/a= 8.1269 )[ 1 ] + Neighbor 9 (type 9) at -0.00000 -11.03600 3.32025 ; dist: 15.3576 a.u. (d/a= 8.1269 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 5.51800 -9.96075 ; dist: 15.3576 a.u. (d/a= 8.1269 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 5.51800 3.32025 ; dist: 15.3576 a.u. (d/a= 8.1269 )[ 1 ] + Neighbor 9 (type 9) at 19.11491 0.00000 -3.32025 ; dist: 15.3811 a.u. (d/a= 8.1393 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 16.55400 -3.32025 ; dist: 15.3811 a.u. (d/a= 8.1393 )[ 1 ] + Neighbor 6 (type 6) at -0.00000 -4.50269 9.96075 ; dist: 15.4015 a.u. (d/a= 8.1501 )[ 1 ] + Neighbor 6 (type 6) at -0.00000 -4.50269 -16.60124 ; dist: 15.4015 a.u. (d/a= 8.1501 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 2.25134 -16.60124 ; dist: 15.4015 a.u. (d/a= 8.1501 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 2.25134 9.96075 ; dist: 15.4015 a.u. (d/a= 8.1501 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 -5.51800 -3.32025 ; dist: 15.5387 a.u. (d/a= 8.2227 )[ 1 ] + Neighbor 3 (type 3) at 19.11491 2.75900 -6.64050 ; dist: 15.5818 a.u. (d/a= 8.2455 )[ 1 ] + Neighbor 3 (type 3) at 19.11491 2.75900 0.00000 ; dist: 15.5818 a.u. (d/a= 8.2455 )[ 1 ] + Neighbor 1 (type 1) at 11.94682 15.17450 -6.64050 ; dist: 15.5818 a.u. (d/a= 8.2455 )[ 1 ] + Neighbor 1 (type 1) at 11.94682 15.17450 0.00000 ; dist: 15.5818 a.u. (d/a= 8.2455 )[ 1 ] + Neighbor 1 (type 1) at 11.94682 -6.89750 -13.28099 ; dist: 15.7378 a.u. (d/a= 8.3281 )[ 1 ] + Neighbor 1 (type 1) at 11.94682 -6.89750 6.64050 ; dist: 15.7378 a.u. (d/a= 8.3281 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 13.79500 -13.28099 ; dist: 15.7378 a.u. (d/a= 8.3281 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 13.79500 6.64050 ; dist: 15.7378 a.u. (d/a= 8.3281 )[ 1 ] + Neighbor 4 (type 4) at 15.21547 -8.78466 -3.32025 ; dist: 15.8065 a.u. (d/a= 8.3644 )[ 1 ] + Neighbor 6 (type 6) at 19.11491 6.53331 -3.32025 ; dist: 15.8065 a.u. (d/a= 8.3644 )[ 1 ] + Neighbor 4 (type 4) at 15.21547 13.28734 -3.32025 ; dist: 15.8065 a.u. (d/a= 8.3644 )[ 1 ] + Neighbor 6 (type 6) at 0.00000 17.56931 -3.32025 ; dist: 15.8065 a.u. (d/a= 8.3644 )[ 1 ] + Neighbor 8 (type 8) at 15.92909 5.51800 -13.28099 ; dist: 15.9562 a.u. (d/a= 8.4437 )[ 1 ] + Neighbor 8 (type 8) at 15.92909 5.51800 6.64050 ; dist: 15.9562 a.u. (d/a= 8.4437 )[ 1 ] + Neighbor 7 (type 7) at 12.74328 11.03600 -13.28099 ; dist: 15.9562 a.u. (d/a= 8.4437 )[ 1 ] + Neighbor 7 (type 7) at 12.74328 11.03600 6.64050 ; dist: 15.9562 a.u. (d/a= 8.4437 )[ 1 ] + Neighbor 2 (type 2) at -11.94682 4.13850 -6.64050 ; dist: 16.3000 a.u. (d/a= 8.6256 )[ 1 ] + Neighbor 2 (type 2) at -11.94682 4.13850 -0.00000 ; dist: 16.3000 a.u. (d/a= 8.6256 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -12.41550 -0.00000 ; dist: 16.3000 a.u. (d/a= 8.6256 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -12.41550 -6.64050 ; dist: 16.3000 a.u. (d/a= 8.6256 )[ 1 ] + Neighbor 7 (type 7) at 12.74328 -11.03600 -6.64050 ; dist: 16.3031 a.u. (d/a= 8.6272 )[ 1 ] + Neighbor 7 (type 7) at 12.74328 -11.03600 -0.00000 ; dist: 16.3031 a.u. (d/a= 8.6272 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 16.55400 -6.64050 ; dist: 16.3031 a.u. (d/a= 8.6272 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 16.55400 0.00000 ; dist: 16.3031 a.u. (d/a= 8.6272 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 -5.51800 -16.60124 ; dist: 16.3939 a.u. (d/a= 8.6753 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 -5.51800 9.96075 ; dist: 16.3939 a.u. (d/a= 8.6753 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 11.03600 -16.60124 ; dist: 16.3939 a.u. (d/a= 8.6753 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 11.03600 9.96075 ; dist: 16.3939 a.u. (d/a= 8.6753 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 15.17450 -13.28099 ; dist: 16.6406 a.u. (d/a= 8.8058 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 15.17450 6.64050 ; dist: 16.6406 a.u. (d/a= 8.8058 )[ 1 ] + Neighbor 2 (type 2) at 16.72555 -1.37950 -13.28099 ; dist: 16.6406 a.u. (d/a= 8.8058 )[ 1 ] + Neighbor 2 (type 2) at 16.72555 -1.37950 6.64050 ; dist: 16.6406 a.u. (d/a= 8.8058 )[ 1 ] + Neighbor 6 (type 6) at 19.11491 -4.50269 -3.32025 ; dist: 16.6471 a.u. (d/a= 8.8093 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -14.30266 -3.32025 ; dist: 16.6471 a.u. (d/a= 8.8093 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 18.80534 -3.32025 ; dist: 16.6471 a.u. (d/a= 8.8093 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 12.05131 -3.32025 ; dist: 16.6471 a.u. (d/a= 8.8093 )[ 1 ] + Neighbor 9 (type 9) at 19.11491 0.00000 -9.96075 ; dist: 16.7534 a.u. (d/a= 8.8655 )[ 1 ] + Neighbor 9 (type 9) at 19.11491 0.00000 3.32025 ; dist: 16.7534 a.u. (d/a= 8.8655 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 16.55400 -9.96075 ; dist: 16.7534 a.u. (d/a= 8.8655 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 16.55400 3.32025 ; dist: 16.7534 a.u. (d/a= 8.8655 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 -11.03600 6.64050 ; dist: 16.7893 a.u. (d/a= 8.8845 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 -11.03600 -13.28099 ; dist: 16.7893 a.u. (d/a= 8.8845 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 11.03600 -13.28099 ; dist: 16.7893 a.u. (d/a= 8.8845 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 11.03600 6.64050 ; dist: 16.7893 a.u. (d/a= 8.8845 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 -5.51800 -9.96075 ; dist: 16.8981 a.u. (d/a= 8.9421 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 -5.51800 3.32025 ; dist: 16.8981 a.u. (d/a= 8.9421 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 0.00000 -19.92149 ; dist: 16.9346 a.u. (d/a= 8.9614 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 0.00000 13.28099 ; dist: 16.9346 a.u. (d/a= 8.9614 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 5.51800 -19.92149 ; dist: 16.9346 a.u. (d/a= 8.9614 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 5.51800 13.28099 ; dist: 16.9346 a.u. (d/a= 8.9614 )[ 1 ] + ----- END of the table of neighbours ----- + N distinct sites: 9 + distinct sites: 1 2 3 4 5 6 7 8 9 + indices for type 1 [up] 1 2 3 4 5 + indices for type 1 [dn] 6 7 8 9 10 + indices for type 2 [up] 11 12 13 14 15 + indices for type 2 [dn] 16 17 18 19 20 + indices for type 3 [up] 21 22 23 24 25 + indices for type 3 [dn] 26 27 28 29 30 + indices for type 4 [up] 31 32 33 34 35 + indices for type 4 [dn] 36 37 38 39 40 + indices for type 5 [up] 41 42 43 44 45 + indices for type 5 [dn] 46 47 48 49 50 + indices for type 6 [up] 51 52 53 54 55 + indices for type 6 [dn] 56 57 58 59 60 + indices for type 7 [up] 61 62 63 64 65 + indices for type 7 [dn] 66 67 68 69 70 + indices for type 8 [up] 71 72 73 74 75 + indices for type 8 [dn] 76 77 78 79 80 + indices for type 9 [up] 81 82 83 84 85 + indices for type 9 [dn] 86 87 88 89 90 + Number of indices for each type 5 5 5 + 5 5 5 5 5 5 + maximal dimension 5 + + On-site exchange splitting (Delta) at the central atom (i\omega_n=1) + Re + 0.17871 -0.00000 0.00191 0.00000 0.00660 + -0.00000 0.16196 -0.00000 -0.00116 -0.00000 + 0.00191 -0.00000 0.19583 0.00000 0.00191 + 0.00000 -0.00116 0.00000 0.16196 0.00000 + 0.00660 -0.00000 0.00191 0.00000 0.17871 + Im + 0.00000 0.00000 0.00331 -0.00000 -0.01143 + -0.00000 0.00000 0.00000 -0.00201 0.00000 + -0.00331 -0.00000 0.00000 -0.00000 0.00331 + 0.00000 0.00201 0.00000 0.00000 -0.00000 + 0.01143 -0.00000 -0.00331 0.00000 0.00000 + + Spin moment at the central site 2.20008 + J0_2 [mRy] 98.208282 + J0_1 [mRy] -101.253067 + J0 [mRy] (VERY rough) -3.044785 + NOTE: J0 is calculated without correct asymptotics of G + + ----- Table of calculated Jij parameters ----- + Neighbor dist.[au] Jij [mRy] + 1 4.50269 0.009818 + 2 4.71215 0.005853 + 3 4.71215 0.005853 + 4 4.71215 0.005853 + 5 4.71215 0.005853 + 6 5.02688 0.110158 + 7 5.02688 0.110158 + 8 5.14659 0.075023 + 9 5.14659 0.075023 + 10 5.14659 0.075023 + 11 5.14659 0.075023 + 12 5.79145 -1.139684 + 13 5.79145 -1.158706 + 14 5.79145 -1.139684 + 15 5.79145 -1.158706 + 16 6.53331 -0.001043 + 17 6.64050 1.259549 + 18 6.64050 1.259549 + 19 7.79888 0.731794 + 20 7.79888 0.731794 + 21 7.98475 -0.002718 + 22 7.98475 -0.002718 + 23 8.02312 0.000002 + 24 8.02312 0.000002 + 25 8.25474 -0.000001 + 26 8.25474 -0.000001 + 27 8.25474 -0.000001 + 28 8.25474 -0.000001 + 29 8.47915 -0.000517 + 30 8.47915 -0.000517 + 31 8.47915 -0.000517 + 32 8.47915 -0.000517 + 33 8.81119 0.100152 + 34 8.81119 0.100153 + 35 8.81119 0.098531 + 36 8.81119 0.098531 + 37 8.81119 0.100152 + 38 8.81119 0.100153 + 39 8.81119 0.098531 + 40 8.81119 0.098531 + 41 8.90762 0.006187 + 42 8.90762 0.006187 + 43 8.90762 0.006187 + 44 8.90762 0.006187 + 45 9.31560 0.001208 + 46 9.31560 0.001208 + 47 9.61123 -0.000127 + 48 9.61123 -0.000127 + 49 9.71113 0.000375 + 50 9.71113 0.000375 + 51 9.71113 0.000375 + 52 9.71113 0.000375 + 53 10.24299 -0.269503 + 54 10.24299 -0.269504 + 55 10.24299 -0.269503 + 56 10.24299 -0.269504 + 57 10.26691 -0.003005 + 58 10.26691 -0.003005 + 59 10.26691 -0.003005 + 60 10.26691 -0.003005 + 61 10.50699 -0.000023 + 62 10.50699 -0.000023 + 63 10.50699 -0.000023 + 64 10.50699 -0.000023 + 65 10.65185 -0.002653 + 66 10.65185 -0.002653 + 67 10.70887 0.001265 + 68 10.70887 0.001265 + 69 10.70887 0.001265 + 70 10.70887 0.001265 + 71 11.02668 0.000297 + 72 11.02668 0.000297 + 73 11.02668 0.000297 + 74 11.02668 0.000297 + 75 11.03600 -0.281971 + 76 11.03600 -0.281971 + 77 11.03600 -0.281971 + 78 11.03600 -0.281971 + 79 11.03600 -0.100629 + 80 11.03600 -0.100629 + 81 11.31603 0.222897 + 82 11.31603 0.222897 + 83 11.68212 0.000024 + 84 11.68212 0.000024 + 85 11.68212 0.000024 + 86 11.68212 0.000024 + 87 11.70793 0.001634 + 88 11.70793 0.001634 + 89 11.70793 0.001634 + 90 11.70793 0.001634 + 91 12.32674 0.000365 + 92 12.32674 0.000365 + 93 12.50333 0.001407 + 94 12.50333 0.001407 + 95 12.50333 0.001407 + 96 12.50333 0.001407 + 97 12.62876 -0.001340 + 98 12.62876 -0.001340 + 99 12.62876 -0.001340 + 100 12.62876 -0.001340 + 101 12.65261 0.000138 + 102 12.65261 0.000138 + 103 12.65261 0.000138 + 104 12.65261 0.000138 + 105 12.87981 -0.089611 + 106 12.87981 -0.089611 + 107 12.87981 -0.089610 + 108 12.87981 -0.089610 + 109 12.87981 -0.089611 + 110 12.87981 -0.089611 + 111 12.87981 -0.089611 + 112 12.87981 -0.089611 + 113 12.87981 0.054705 + 114 12.87981 0.054705 + 115 12.87981 0.054705 + 116 12.87981 0.054705 + 117 12.89991 0.000063 + 118 12.89991 0.000063 + 119 12.89991 0.000063 + 120 12.89991 0.000063 + 121 12.94365 -0.000495 + 122 12.94365 -0.000495 + 123 12.94365 -0.000495 + 124 12.94365 -0.000495 + 125 13.12055 0.109620 + 126 13.12055 0.109620 + 127 13.12055 0.109620 + 128 13.12055 0.109620 + 129 13.28099 -0.034013 + 130 13.28099 -0.034013 + 131 13.50920 0.000062 + 132 13.50920 0.000062 + 133 13.50920 0.000062 + 134 13.50920 0.000062 + 135 13.51355 -0.128751 + 136 13.51355 -0.128436 + 137 13.51355 -0.128751 + 138 13.51355 -0.128436 + 139 13.73740 -0.001204 + 140 13.73740 -0.001204 + 141 13.73740 -0.001204 + 142 13.73740 -0.001204 + 143 13.84771 -0.000196 + 144 13.84771 -0.000196 + 145 13.91409 0.000299 + 146 13.91409 0.000299 + 147 13.91409 0.000299 + 148 13.91409 0.000299 + 149 13.91723 -0.000092 + 150 13.91723 -0.000092 + 151 13.91723 -0.000092 + 152 13.91723 -0.000092 + 153 14.02352 -0.000016 + 154 14.02352 -0.000016 + 155 14.48379 0.000013 + 156 14.48379 0.000013 + 157 14.48379 0.000013 + 158 14.48379 0.000013 + 159 14.48881 -0.027459 + 160 14.48881 -0.027459 + 161 14.48881 -0.027163 + 162 14.48881 -0.027163 + 163 14.48881 -0.027459 + 164 14.48881 -0.027459 + 165 14.48881 -0.027163 + 166 14.48881 -0.027163 + 167 14.70032 -0.000043 + 168 14.70032 -0.000043 + 169 14.70032 -0.000043 + 170 14.70032 -0.000043 + 171 14.73824 0.000282 + 172 14.73824 0.000282 + 173 14.73824 0.000282 + 174 14.73824 0.000282 + 175 14.80098 0.000130 + 176 14.80098 0.000130 + 177 15.00894 -0.000422 + 178 15.00894 -0.000422 + 179 15.00894 -0.000422 + 180 15.00894 -0.000422 + 181 15.05696 0.027414 + 182 15.05696 0.027414 + 183 15.05696 0.028322 + 184 15.05696 0.028322 + 185 15.05696 0.027414 + 186 15.05696 0.027414 + 187 15.05696 0.028322 + 188 15.05696 0.028322 + 189 15.11359 0.000100 + 190 15.11359 0.000100 + 191 15.11359 0.000100 + 192 15.11359 0.000100 + 193 15.17793 -0.000567 + 194 15.17793 -0.000567 + 195 15.35758 -0.000033 + 196 15.35758 -0.000033 + 197 15.35758 -0.000033 + 198 15.35758 -0.000033 + 199 15.38113 0.000021 + 200 15.38113 0.000021 + 201 15.40154 0.020359 + 202 15.40154 0.020359 + 203 15.40154 0.020359 + 204 15.40154 0.020359 + 205 15.53869 0.000007 + 206 15.58179 0.001187 + 207 15.58179 0.001187 + 208 15.58179 0.001187 + 209 15.58179 0.001187 + 210 15.73779 -0.000321 + 211 15.73779 -0.000321 + 212 15.73779 -0.000321 + 213 15.73779 -0.000321 + 214 15.80651 0.112154 + 215 15.80651 0.111185 + 216 15.80651 0.111185 + 217 15.80651 0.112154 + 218 15.95619 -0.000048 + 219 15.95619 -0.000048 + 220 15.95619 -0.000048 + 221 15.95619 -0.000048 + 222 16.29998 -0.000348 + 223 16.29998 -0.000348 + 224 16.29998 -0.000348 + 225 16.29998 -0.000348 + 226 16.30310 0.000018 + 227 16.30310 0.000018 + 228 16.30310 0.000018 + 229 16.30310 0.000018 + 230 16.39392 -0.000041 + 231 16.39392 -0.000041 + 232 16.39392 -0.000041 + 233 16.39392 -0.000041 + 234 16.64057 -0.000158 + 235 16.64057 -0.000158 + 236 16.64057 -0.000158 + 237 16.64057 -0.000158 + 238 16.64715 -0.010330 + 239 16.64715 -0.008996 + 240 16.64715 -0.010330 + 241 16.64715 -0.008996 + 242 16.75337 -0.000012 + 243 16.75337 -0.000012 + 244 16.75337 -0.000012 + 245 16.75337 -0.000012 + 246 16.78933 -0.000069 + 247 16.78933 -0.000069 + 248 16.78933 -0.000069 + 249 16.78933 -0.000069 + 250 16.89814 0.000007 + 251 16.89814 0.000007 + 252 16.93463 0.000031 + 253 16.93463 0.000031 + 254 16.93463 0.000031 + 255 16.93463 0.000031 + ------------------ END --------------------- + + Positive Jij = FM coupling + Negative Jij = AFM coupling + + Signs are already flipped according to the spin directions. + Assumed magnetic order (types): 1.0 1.0 1.0 1.0 1.0 1.0 -1.0 -1.0 -1.0 + TO BE CHECKED WHEN THERE ARE SEVERAL L-ORBITALS PER SITE + + +---------------------------- END OF BRIANNA -----------------------------+ + + + TIME: DMFT: 4.204m in, 5.521m added, 9.726m total + ***main: Stop before density. + + TIME: rspt: 0.008m in, 9.718m added, 9.726m total + + Cpulog for DIAGONAL: + Total Cholesky + + .11367 .01481 + diff --git a/data/CrNiP/RSPt/Jij/out-6 b/data/CrNiP/RSPt/Jij/out-6 new file mode 100644 index 0000000..d7bf74f --- /dev/null +++ b/data/CrNiP/RSPt/Jij/out-6 @@ -0,0 +1,3145 @@ + MPI RSPT + RSPt version number: rspt.6.0102221136 + Git hash of master, current: exported + compiler flags : -O2 -ftz -xHost -Nverbose -Nmkl -Nmpi -mkl=sequential + + MPI Task Configuration + Tasks in k-point parallelization: 100 + Tasks in intra-k-point parallelization: 1 + Total MPI tasks: 100 + FFT Configuration + single-threaded FFTW3 + + + + + RSPT + OUTPUT for : + LABEL + time date host + 18.33 25 Feb 2022 n1063 + +c Parameters (para.glo): + integer ncqpar, ntppar, nclpar, nlmpar, nsdpar, nthpar + > , nchpar, norpar, nrppar, nktpar, nttpar, nespar + > , ntlpar, nylpar, optpar, nptpar, ntepar + parameter ( + > ncqpar= N/A + > , ntppar= 9, nclpar= 9 + > , nlmpar= 8, nsdpar= 2 + > , nthpar= 729, nchpar= 153 + > , norpar= 96, nrppar= 543 + > , nktpar= 8000, nttpar= 0 + > , nespar= 2, ntlpar= 3 + > , nylpar= 48, optpar= 5000 + > ) + parameter (nptpar = nrppar + 100, ntepar = ntlpar * nespar) +c fix these + integer nftpar, nprpar, nkwpar, newpar, nutpar + parameter (nftpar=512, nprpar=9, nkwpar=1, newpar=1, nutpar=1) + +readin: DMFT requires that prnt(7) and prnt(8) are set to T + + ntype lm lmwp valence + 9 8 8 111.0 + warpin warpmt pmix + T T 0.050 + fulrel spipol iterations + F T 1 + control variables : + + 1 + 2 + 3 + 4 + 5 + 6 + 7 + FFTFFFTTTFFFFFFFFFFFTFTFFFFFFFFTFFFFTFFFFFFFTFFFFFFFFFFFFFFFTFFFFFTTFFFF + + Exchange-Correlation function ... + Perdew and Wang 1992 + with PBE 96 gradient corrections + + ntl . nes . . . . log(epst) + 3 1 2 1 1 0.0 0.0 -38.000 + tail ( t )**2 ( tR )**2 . ? . . . + 1 -0.2000000 -0.7142129 0.000 0 0 0 1 + 2 -1.1000000 -3.9281707 0.000 0 0 0 1 + 3 -2.0000000 -7.1421286 0.000 0 0 0 1 + + Bravais lattice basis / 1.88972598 ... R(i,j) = R_i(j) + 5.05758865624770 .000000000000010 .000000000000000 + -2.92000017213500 5.84000034427000 .000000000000000 + .000000000000000 .000000000000001 3.51400020715151 + + Reciprocal lattice basis * 1.88972598 / twopi ... G(i,j) = G_i(j) + .197722683272133 .098861341636066 -.000000000000000 + -.000000000000000 .171232866618092 -.000000000000000 + .000000000000000 .000000000000000 .284575965011286 + + unit cell volume: + 103.790632819223 * 1.88972598**3 + 24.7781883897230 * 1.88972598**3 * 4pi/3 + + Procedures: + Diagonalization ... 2 + + Brillouin zone integration ... + + Brillouin zone vectors : 1 point sets + set nkbz iwsum + 1 8000 8000 + + Integration method: + Special points with Fermi smearing ... + kT(mRy) Ecut/kT + 2.000 564.000 + Spin axis ... + x y z + 0.00000000000000 0.00000000000000 0.00000000000000 + alpha beta gamma + 0.00000000000000 0.00000000000000 0.00000000000000 + Field strength Field star Mix Ratio + 0.0000 1 0.100000 + Type Z e Sites Harmonics + 1 28.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0880900 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 2.723071117E-06 543 + G*t/2pi: 1 2 3 + 2.5000000000000E-01 0.0000000000000E+00 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 2 28.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0880900 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 2.723071117E-06 543 + G*t/2pi: 1 2 3 + -2.4999999999990E-01-2.5000000000000E-01 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 3 28.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0880900 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 2.723071117E-06 543 + G*t/2pi: 1 2 3 + 0.0000000000000E+00 2.5000000000000E-01 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 4 24.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0429577 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 3.254078661E-06 535 + G*t/2pi: 1 2 3 + -4.0800000000000E-01 0.0000000000000E+00 5.0000000000000E-01 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 5 24.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0429577 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 3.254078661E-06 535 + G*t/2pi: 1 2 3 + 4.0800000000001E-01 4.0800000000000E-01 5.0000000000000E-01 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 6 24.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0429577 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 3.254078661E-06 535 + G*t/2pi: 1 2 3 + 0.0000000000000E+00-4.0800000000000E-01 5.0000000000000E-01 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 7 15.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 1.9188321 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 4.793339148E-06 517 + G*t/2pi: 1 2 3 + 3.3333333333333E-01-3.3333333333333E-01 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + Valence levels: + e l spin n i + 1 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 8 15.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 1.9188321 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 4.793339148E-06 517 + G*t/2pi: 1 2 3 + -3.3333333333333E-01 3.3333333333333E-01 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + Valence levels: + e l spin n i + 1 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 9 15.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 1.9188321 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 4.793339148E-06 517 + G*t/2pi: 1 2 3 + 0.0000000000000E+00 0.0000000000000E+00-4.9999999999999E-01 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + Valence levels: + e l spin n i + 1 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + + Valence Basis Functions. + Bases MD EV + 96 492 278 + t a l e tail + 1 1 0 1 1 + 1 1 0 1 2 + 1 1 0 1 3 + 1 1 1 1 1 + 1 1 1 1 2 + 1 1 1 1 3 + 1 1 2 1 1 + 1 1 2 1 2 + 1 1 0 2 1 + 1 1 0 2 2 + 1 1 1 2 1 + 1 1 1 2 2 + 2 1 0 1 1 + 2 1 0 1 2 + 2 1 0 1 3 + 2 1 1 1 1 + 2 1 1 1 2 + 2 1 1 1 3 + 2 1 2 1 1 + 2 1 2 1 2 + 2 1 0 2 1 + 2 1 0 2 2 + 2 1 1 2 1 + 2 1 1 2 2 + 3 1 0 1 1 + 3 1 0 1 2 + 3 1 0 1 3 + 3 1 1 1 1 + 3 1 1 1 2 + 3 1 1 1 3 + 3 1 2 1 1 + 3 1 2 1 2 + 3 1 0 2 1 + 3 1 0 2 2 + 3 1 1 2 1 + 3 1 1 2 2 + 4 1 0 1 1 + 4 1 0 1 2 + 4 1 0 1 3 + 4 1 1 1 1 + 4 1 1 1 2 + 4 1 1 1 3 + 4 1 2 1 1 + 4 1 2 1 2 + 4 1 0 2 1 + 4 1 0 2 2 + 4 1 1 2 1 + 4 1 1 2 2 + 5 1 0 1 1 + 5 1 0 1 2 + 5 1 0 1 3 + 5 1 1 1 1 + 5 1 1 1 2 + 5 1 1 1 3 + 5 1 2 1 1 + 5 1 2 1 2 + 5 1 0 2 1 + 5 1 0 2 2 + 5 1 1 2 1 + 5 1 1 2 2 + 6 1 0 1 1 + 6 1 0 1 2 + 6 1 0 1 3 + 6 1 1 1 1 + 6 1 1 1 2 + 6 1 1 1 3 + 6 1 2 1 1 + 6 1 2 1 2 + 6 1 0 2 1 + 6 1 0 2 2 + 6 1 1 2 1 + 6 1 1 2 2 + 7 1 0 1 1 + 7 1 0 1 2 + 7 1 0 1 3 + 7 1 1 1 1 + 7 1 1 1 2 + 7 1 1 1 3 + 7 1 2 1 1 + 7 1 2 1 2 + 8 1 0 1 1 + 8 1 0 1 2 + 8 1 0 1 3 + 8 1 1 1 1 + 8 1 1 1 2 + 8 1 1 1 3 + 8 1 2 1 1 + 8 1 2 1 2 + 9 1 0 1 1 + 9 1 0 1 2 + 9 1 0 1 3 + 9 1 1 1 1 + 9 1 1 1 2 + 9 1 1 1 3 + 9 1 2 1 1 + 9 1 2 1 2 + + unit cell volume: 700.413746856760 + radius of V/N: 2.64854799 + muffin tins interstitial v(I)/vcell + 310.338418161761 390.075328694998 .556921291801504 + FT initialization done + + Shift unit cell vectors. In Wyckof coordinates, : + a dx dy dz + 1 .000000000000000 .000000000000000 .000000000000000 + 2 .000000000000000 .000000000000000 .000000000000000 + 3 .000000000000000 .000000000000000 .000000000000000 + 4 .000000000000000 .000000000000000 .000000000000000 + 5 .000000000000000 .000000000000000 .000000000000000 + 6 .000000000000000 .000000000000000 .000000000000000 + 7 .000000000000000 .000000000000000 .000000000000000 + 8 .000000000000000 .000000000000000 .000000000000000 + 9 .000000000000000 .000000000000000 .000000000000000 + + New unit cell vectors in Wyckoff coordinates: + a x y z + 1 .250000000000000 -.000000000000000 .000000000000000 + 2 -.249999999999900 -.249999999999999 -.000000000000000 + 3 -.000000000000000 .250000000000000 .000000000000000 + 4 -.408000000000000 .000000000000000 .500000000000000 + 5 .408000000000010 .408000000000000 -.500000000000000 + 6 .000000000000000 -.408000000000000 .500000000000000 + 7 .333333333333333 -.333333333333333 .000000000000000 + 8 -.333333333333333 .333333333333333 -.000000000000000 + 9 .000000000000000 .000000000000000 -.499999999999990 + Reciprocal lattice read from gvector + + Reciprocal lattice: + Group: 1 Grid(-Mi:Mi): M = ( 24, 24, 14) + stars vectors max * S_a + 69629 69629 80.434778023968 + TIME: RLGEN: 0.009m in, 0.001m added, 0.010m total + + setchi: this lattice lacks inversion symmetry + cut on interstitial potential: 0.1110223024625E-15 + TIME: SETCHI: 0.010m in, 0.000m added, 0.010m total + + Bravais lattice: + Group: 1 Grid(-Mi:Mi): M = ( 24, 24, 14) + stars vectors max / S_a + 69629 69629 176.73192687591 + TIME: BLGEN: 0.010m in, 0.000m added, 0.011m total + + Nearest neighbors: min_{b+R} |b+R-a|, |b+R-a| < 1.1 (min|R|= 6.6404975) + ta tb d/L 2S/d d(au) d(A) a b + 1 7 2.230186969 .9507597573 4.21444 2.23018 1 7 + 8 2.230186969 .9507597573 4.21444 2.23018 1 8 + 9 2.284436388 .9281816873 4.31695 2.28443 1 9 + 2 2.528794328 .8739103171 4.77872 2.52879 1 2 + 3 2.528794328 .8739103171 4.77872 2.52879 1 3 + 4 2.660108500 .8217922244 5.02687 2.66010 1 4 + 5 2.723459798 .8026762440 5.14659 2.72345 1 5 + 6 2.723459798 .8026762440 5.14659 2.72345 1 6 + 1 3.514000207 .6288956525 6.64049 3.51400 1 1 + 2 8 2.230186969 .9507597573 4.21444 2.23018 2 8 + 7 2.230186969 .9507597573 4.21444 2.23018 2 7 + 9 2.284436388 .9281816873 4.31695 2.28443 2 9 + 1 2.528794328 .8739103171 4.77872 2.52879 2 1 + 3 2.528794328 .8739103171 4.77872 2.52879 2 3 + 5 2.660108500 .8217922244 5.02687 2.66010 2 5 + 6 2.723459798 .8026762440 5.14659 2.72345 2 6 + 4 2.723459798 .8026762440 5.14659 2.72345 2 4 + 2 3.514000207 .6288956525 6.64049 3.51400 2 2 + 3 8 2.230186969 .9507597573 4.21444 2.23018 3 8 + 7 2.230186969 .9507597573 4.21444 2.23018 3 7 + 9 2.284436388 .9281816873 4.31695 2.28443 3 9 + 1 2.528794328 .8739103171 4.77872 2.52879 3 1 + 2 2.528794328 .8739103171 4.77872 2.52879 3 2 + 6 2.660108500 .8217922244 5.02687 2.66010 3 6 + 4 2.723459798 .8026762440 5.14659 2.72345 3 4 + 5 2.723459798 .8026762440 5.14659 2.72345 3 5 + 3 3.514000207 .6288956525 6.64049 3.51400 3 3 + 4 9 2.382720140 .8798721321 4.50268 2.38272 4 9 + 8 2.493562284 .8407606514 4.71214 2.49356 4 8 + 7 2.493562284 .8407606514 4.71214 2.49356 4 7 + 1 2.660108500 .8217922244 5.02687 2.66010 4 1 + 3 2.723459798 .8026762440 5.14659 2.72345 4 3 + 2 2.723459798 .8026762440 5.14659 2.72345 4 2 + 5 3.064703982 .7055081084 5.79145 3.06470 4 5 + 6 3.064703982 .7055081084 5.79145 3.06470 4 6 + 4 3.514000207 .6153026130 6.64049 3.51400 4 4 + 5 9 2.382720140 .8798721321 4.50268 2.38272 5 9 + 8 2.493562284 .8407606514 4.71214 2.49356 5 8 + 7 2.493562284 .8407606514 4.71214 2.49356 5 7 + 2 2.660108500 .8217922244 5.02687 2.66010 5 2 + 1 2.723459798 .8026762440 5.14659 2.72345 5 1 + 3 2.723459798 .8026762440 5.14659 2.72345 5 3 + 6 3.064703982 .7055081084 5.79145 3.06470 5 6 + 4 3.064703982 .7055081084 5.79145 3.06470 5 4 + 5 3.514000207 .6153026130 6.64049 3.51400 5 5 + 6 9 2.382720140 .8798721321 4.50268 2.38272 6 9 + 7 2.493562284 .8407606514 4.71214 2.49356 6 7 + 8 2.493562284 .8407606514 4.71214 2.49356 6 8 + 3 2.660108500 .8217922244 5.02687 2.66010 6 3 + 2 2.723459798 .8026762440 5.14659 2.72345 6 2 + 1 2.723459798 .8026762440 5.14659 2.72345 6 1 + 5 3.064703982 .7055081084 5.79145 3.06470 6 5 + 4 3.064703982 .7055081084 5.79145 3.06470 6 4 + 6 3.514000207 .6153026130 6.64049 3.51400 6 6 + 7 1 2.230186969 .9507597573 4.21444 2.23018 7 1 + 3 2.230186969 .9507597573 4.21444 2.23018 7 3 + 2 2.230186969 .9507597573 4.21444 2.23018 7 2 + 6 2.493562284 .8407606514 4.71214 2.49356 7 6 + 4 2.493562284 .8407606514 4.71214 2.49356 7 4 + 5 2.493562284 .8407606514 4.71214 2.49356 7 5 + 8 3.371725770 .6023041994 6.37163 3.37172 7 8 + 7 3.514000207 .5779181762 6.64049 3.51400 7 7 + 9 3.802049978 .5341341125 7.18483 3.80204 7 9 + 8 2 2.230186969 .9507597573 4.21444 2.23018 8 2 + 3 2.230186969 .9507597573 4.21444 2.23018 8 3 + 1 2.230186969 .9507597573 4.21444 2.23018 8 1 + 5 2.493562284 .8407606514 4.71214 2.49356 8 5 + 4 2.493562284 .8407606514 4.71214 2.49356 8 4 + 6 2.493562284 .8407606514 4.71214 2.49356 8 6 + 7 3.371725770 .6023041994 6.37163 3.37172 8 7 + 8 3.514000207 .5779181762 6.64049 3.51400 8 8 + 9 3.802049978 .5341341125 7.18483 3.80204 8 9 + 9 2 2.284436388 .9281816873 4.31695 2.28443 9 2 + 1 2.284436388 .9281816873 4.31695 2.28443 9 1 + 3 2.284436388 .9281816873 4.31695 2.28443 9 3 + 4 2.382720140 .8798721321 4.50268 2.38272 9 4 + 6 2.382720140 .8798721321 4.50268 2.38272 9 6 + 5 2.382720140 .8798721321 4.50268 2.38272 9 5 + 9 3.514000207 .5779181762 6.64049 3.51400 9 9 + 7 3.802049978 .5341341125 7.18483 3.80204 9 7 + 8 3.802049978 .5341341125 7.18483 3.80204 9 8 + TIME: COUNTN: 0.011m in, 0.000m added, 0.011m total + TIME: ORDINSTEP: 0.011m in, 0.001m added, 0.011m total + TIME: INIT_GAUNT: 0.011m in, 0.000m added, 0.011m total + Readpot: + 2 spins in the input potential + 81 harmonics in the input potential for type 1 + 81 harmonics in the input potential for type 2 + 81 harmonics in the input potential for type 3 + 81 harmonics in the input potential for type 4 + 81 harmonics in the input potential for type 5 + 81 harmonics in the input potential for type 6 + 81 harmonics in the input potential for type 7 + 81 harmonics in the input potential for type 8 + 81 harmonics in the input potential for type 9 + 69629 stars in the input potential + TIME: GETPOT: 0.011m in, 0.011m added, 0.022m total + TIME: GETEP: 0.022m in, 0.000m added, 0.022m total + + Muffin tin energies + + type smt nmt sws nws + 1 2.0880900 543 2.0880900 543 + spin Q xl vinf + 1 0.0000000 0.4356986 0.0644291 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222423661 .222423661 .990349978 -1.00000000 2.93980142 -6.35259542 + 3 -6.75909494 -6.75909494 -6.72950085 -6.35259542 -6.72950085 -6.35259542 + 1 4 .387727083 1.16487528 2.03762474 -1.09457862 3.82034706 -5.19611593 + 3 -3.93386935 -3.89715313 -3.82032444 -5.19611593 -3.82032444 -5.19611593 + 2 3 -.686884749 .372877254 .678881240 -1.87032269 + 3 4 -.039149148 3.85664857 4.97353047 -1.36874243 + 4 5 .170802803 6.67509346 8.08631150 -1.43227474 + 5 6 .329436669 9.92361889 11.5947857 -1.50332942 + 6 7 .466896757 13.6487755 15.5705986 -1.57431894 + 7 8 .593307714 17.8610829 20.0307118 -1.64381657 + 8 9 .713210242 22.5631595 24.9802481 -1.71150735 + spin Q xl vinf + 2 0.0000000 0.4436125 0.0977715 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222646798 .222646798 .989525914 -1.00000000 2.93774311 -6.36390698 + 3 -6.77324523 -6.77324523 -6.74381369 -6.36390698 -6.74381369 -6.36390698 + 1 4 .388214540 1.16478908 2.03698860 -1.09513299 3.82038493 -5.21037906 + 3 -3.94683690 -3.91046213 -3.83411510 -5.21037906 -3.83411510 -5.21037906 + 2 3 -.687836048 .364219188 .668947862 -1.88894404 + 3 4 -.034467315 3.85811386 4.97423248 -1.36986910 + 4 5 .176811932 6.67783693 8.08853144 -1.43308412 + 5 6 .336373204 9.92714342 11.5978892 -1.50399672 + 6 7 .474551032 13.6528881 15.5743504 -1.57489595 + 7 8 .601541586 17.8656754 20.0349836 -1.64432786 + 8 9 .721923855 22.5681605 24.9849576 -1.71196738 + + type smt nmt sws nws + 2 2.0880900 543 2.0880900 543 + spin Q xl vinf + 1 0.0000000 0.4356824 0.0644762 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222512133 .222512133 .990436162 -1.00000000 2.93988536 -6.35264229 + 3 -6.75912171 -6.75912171 -6.72952921 -6.35264229 -6.72952921 -6.35264229 + 1 4 .387808541 1.16495762 2.03770641 -1.09457882 3.82043642 -5.19617264 + 3 -3.93388351 -3.89717008 -3.82034599 -5.19617264 -3.82034599 -5.19617264 + 2 3 -.686809334 .372903813 .678891098 -1.87038278 + 3 4 -.039047952 3.85674679 4.97362498 -1.36874175 + 4 5 .170904003 6.67519574 8.08641219 -1.43227374 + 5 6 .329536903 9.92372248 11.5948885 -1.50332839 + 6 7 .466995869 13.6488795 15.5707023 -1.57431794 + 7 8 .593405751 17.8611869 20.0308157 -1.64381562 + 8 9 .713307308 22.5632634 24.9803521 -1.71150645 + spin Q xl vinf + 2 0.0000000 0.4436086 0.0978699 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222721674 .222721674 .989595260 -1.00000000 2.93780598 -6.36398810 + 3 -6.77333429 -6.77333429 -6.74390489 -6.36398810 -6.74390489 -6.36398810 + 1 4 .388282867 1.16485659 2.03705364 -1.09513470 3.82045936 -5.21047872 + 3 -3.94690926 -3.91053841 -3.83419765 -5.21047872 -3.83419765 -5.21047872 + 2 3 -.687778806 .364201864 .668908985 -1.88906311 + 3 4 -.034365802 3.85820281 4.97431505 -1.36987138 + 4 5 .176917308 6.67793395 8.08862502 -1.43308519 + 5 6 .336480217 9.92724414 11.5979876 -1.50399736 + 6 7 .474658882 13.6529911 15.5744517 -1.57489637 + 7 8 .601649903 17.8657797 20.0350868 -1.64432816 + 8 9 .722032448 22.5682659 24.9850620 -1.71196759 + + type smt nmt sws nws + 3 2.0880900 543 2.0880900 543 + spin Q xl vinf + 1 0.0000000 0.4356985 0.0644286 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222423658 .222423658 .990349976 -1.00000000 2.93980141 -6.35259539 + 3 -6.75909494 -6.75909494 -6.72950085 -6.35259539 -6.72950085 -6.35259539 + 1 4 .387727079 1.16487528 2.03762474 -1.09457862 3.82034705 -5.19611590 + 3 -3.93386935 -3.89715313 -3.82032444 -5.19611590 -3.82032444 -5.19611590 + 2 3 -.686884753 .372877254 .678881235 -1.87032264 + 3 4 -.039149154 3.85664857 4.97353046 -1.36874243 + 4 5 .170802795 6.67509345 8.08631150 -1.43227474 + 5 6 .329436659 9.92361889 11.5947857 -1.50332942 + 6 7 .466896745 13.6487755 15.5705986 -1.57431894 + 7 8 .593307700 17.8610828 20.0307118 -1.64381657 + 8 9 .713210227 22.5631595 24.9802481 -1.71150734 + spin Q xl vinf + 2 0.0000000 0.4436124 0.0977712 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222646796 .222646796 .989525913 -1.00000000 2.93774310 -6.36390696 + 3 -6.77324523 -6.77324523 -6.74381368 -6.36390696 -6.74381368 -6.36390696 + 1 4 .388214537 1.16478907 2.03698859 -1.09513298 3.82038492 -5.21037904 + 3 -3.94683690 -3.91046213 -3.83411510 -5.21037904 -3.83411510 -5.21037904 + 2 3 -.687836051 .364219188 .668947859 -1.88894401 + 3 4 -.034467320 3.85811385 4.97423248 -1.36986909 + 4 5 .176811925 6.67783693 8.08853144 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7 .444986167 14.1322872 16.1255971 -1.58477214 + 7 8 .589152452 18.5468952 20.8010496 -1.65269536 + 8 9 .723834914 23.4703847 25.9844733 -1.71921942 + spin Q xl vinf + 2 0.0000000 0.5009011 0.1123147 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .845737820 .845737820 1.70612043 -1.00000000 3.75956390 -5.16473321 + 3 -4.60294217 -4.60294217 -4.44154191 -5.16473321 -4.44154191 -5.16473321 + 1 4 1.15453460 1.91303399 2.80793334 -1.07188280 4.50311517 -4.18285368 + 3 -2.78407701 -2.62419830 -2.34007426 -4.18285368 -2.34007426 -4.18285368 + 2 3 -.983956221 .301032882 .754163594 -1.75936137 + 3 4 -.307836795 3.66557467 4.79916225 -1.39336601 + 4 5 -.052180353 6.65600249 8.10711245 -1.44785182 + 5 6 .135182511 10.0766333 11.8046976 -1.51508054 + 6 7 .293551557 13.9868604 15.9800631 -1.58382800 + 7 8 .436402462 18.4013930 20.6556904 -1.65180864 + 8 9 .569893937 23.3246421 25.8390577 -1.71838886 + + type smt nmt sws nws + 7 1.9188321 517 1.9188321 517 + spin Q xl vinf + 1 0.0000000 0.6309522 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20.6691225 23.2382676 -1.64943296 + 8 9 .411572003 26.2385175 29.0995162 -1.71677731 + + type smt nmt sws nws + 8 1.9188321 517 1.9188321 517 + spin Q xl vinf + 1 0.0000000 0.6309522 0.1836265 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 3 -.985298106 -.985298106 -.238431901 -1.00000000 + 1 3 -.890211711 -.084750871 .807528679 -1.16535360 + 2 3 -.913298442 1.27347131 2.24144753 -1.33403258 + 3 4 -.517466666 4.14277379 5.51099641 -1.36890816 + 4 5 -.274228534 7.42480234 9.11066605 -1.43769776 + 5 6 -.079974965 11.2574145 13.2421248 -1.50944411 + 6 7 .090638803 15.6647544 17.9423613 -1.58033423 + 7 8 .247729118 20.6527501 23.2217558 -1.64952516 + 8 9 .396288411 26.2222630 29.0831221 -1.71685893 + spin Q xl vinf + 2 0.0000000 0.6300900 0.1950958 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 3 -.970192990 -.970192990 -.223792722 -1.00000000 + 1 3 -.874760111 -.069583266 .822171796 -1.16534640 + 2 3 -.897586592 1.28821089 2.25522230 -1.33413068 + 3 4 -.501363830 4.15897098 5.52694047 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in, 0.001m added, 0.028m total + + splitting parameters for structure functions. + nstgm gcut nstrm rcut lmx t2 eta + 440 3.3290908 440 29.2054763 10 -0.2000000 0.2188720 + -1.1000000 0.2147439 + -2.0000000 0.2133636 + EIGEN: Allocating arrays for the diagonalization. + EIGEN: Starting the k-point loop. + TIME: EIGEN: 0.028m in, 4.256m added, 4.284m total + + Cpulog for EIGEN: + FC+VI FC junk STRC O+T Int + 1.9183 .00116 .12203 .02997 + O+H Mt Diag + 1.8667 .11394 .02158 + + Electron entropy + T = 315.786772 K + S/k = .618913322 + N = 110.999999 + + Eigenvalue sum: -138.505132477504 + fermi energy = 8.9821521952892E-01 + D(ef) = 9.2405419213910E+01 + eigenvalues within 1127.99999 mRy of E Fermi ...496150 + + TIME: FERMI: 4.284m in, 0.010m added, 4.294m total + TIME: EIGEN0: 0.028m in, 4.266m added, 4.294m total + + + +---------------------------- BRIANNA --------------------------------+ + + *********************************************** + Initialization of the DMFT code + *********************************************** + + Readin: Setting the temperature to 2.000000000000000E-003 + Readin: Info: Since nmats_tail < 1 the dynamical part of the asymptotics can not be calculated. + Readin: The self-energies should be converged and checked before the Jij calcul + ation. + Readin: Skipping the DMFT loop (maxiter = 0, maxsolveriter = 0) + + *********************************************** + Formated and processed input data + *********************************************** + matsubara + 1200 60 60 0 ! nmats nmats_head nmats_log nmats_tail + + energymesh + 1001 -1.00 1.00 0.010 ! nemesh emin emax eim + + inputoutput + F F ! readsig csc + + convergency + 1.00E-06 1.00E-04 0 0 ! ndelta sigma_acc maxiter maxsolveriter + + projection + 1 ! basis_type + + verbose + UppASD + + mixing + 3 0.15000 0.01000 ! mix_method max_slope sigdiff_factor + + cluster + 9 ! ntot [eV] [UJ] [Cf] + 1 2 1 1 0 ! id + 2 2 1 1 0 ! id + 3 2 1 1 0 ! id + 4 2 1 1 0 ! id + 5 2 1 1 0 ! id + 6 2 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0.00000000040 -0.00000000000 0.00000000040 -0.00000000000 0.00000000000 + + *********************************************** + ID 0102010100-obs Spherically averaged Coloumb parameters + *********************************************** + + Setting sigma=0! + Jij: The chemical potential is taken from the LDA calculation. + + Index of cluster, used for the Jij projection: 1 + + Start calculating Lichtenstein's formula. + + INFO: Localised basis will be constructed using projections of BRIANNA + You have chosen MTH projection + + The following chemical potential will be used: 0.898215 + + List of neighbours will be generated automatically + Radius of cluster to look for neighbours [in a] : 9.0000 + Maximal translations in each direction 3 3 4 + Total number of generated neighbours: 255 + INFO: UppASD outfile (jfile) will be produced + Number of generated inequivalent neighbours: 255 + + + ----- Exchange parameters: initialisation ----- + Structural information: + Central 6 (type 6) at -0.00000 -4.50269 3.32025 + Neighbor 9 (type 9) at 0.00000 0.00000 3.32025 ; dist: 4.5027 a.u. (d/a= 2.3827 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 -5.51800 -0.00000 ; dist: 4.7121 a.u. (d/a= 2.4936 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 -5.51800 6.64050 ; dist: 4.7121 a.u. (d/a= 2.4936 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 -5.51800 6.64050 ; dist: 4.7121 a.u. (d/a= 2.4936 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 -5.51800 -0.00000 ; dist: 4.7121 a.u. (d/a= 2.4936 )[ 1 ] + Neighbor 3 (type 3) at -0.00000 -8.27700 -0.00000 ; dist: 5.0269 a.u. (d/a= 2.6601 )[ 1 ] + Neighbor 3 (type 3) at -0.00000 -8.27700 6.64050 ; dist: 5.0269 a.u. (d/a= 2.6601 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -1.37950 -0.00000 ; dist: 5.1466 a.u. (d/a= 2.7235 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -1.37950 6.64050 ; dist: 5.1466 a.u. (d/a= 2.7235 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -1.37950 0.00000 ; dist: 5.1466 a.u. (d/a= 2.7235 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -1.37950 6.64050 ; dist: 5.1466 a.u. (d/a= 2.7235 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 -3.26666 3.32025 ; dist: 5.7915 a.u. (d/a= 3.0647 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 -8.78466 3.32025 ; dist: 5.7915 a.u. (d/a= 3.0647 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -3.26666 3.32025 ; dist: 5.7915 a.u. (d/a= 3.0647 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 -8.78466 3.32025 ; dist: 5.7915 a.u. (d/a= 3.0647 )[ 1 ] + Neighbor 9 (type 9) at -0.00000 -11.03600 3.32025 ; dist: 6.5333 a.u. (d/a= 3.4573 )[ 1 ] + Neighbor 6 (type 6) at -0.00000 -4.50269 9.96075 ; dist: 6.6405 a.u. (d/a= 3.5140 )[ 1 ] + Neighbor 6 (type 6) at -0.00000 -4.50269 -3.32025 ; dist: 6.6405 a.u. (d/a= 3.5140 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 2.25134 3.32025 ; dist: 7.7989 a.u. (d/a= 4.1270 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 2.25134 3.32025 ; dist: 7.7989 a.u. (d/a= 4.1270 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 2.75900 0.00000 ; dist: 7.9847 a.u. (d/a= 4.2253 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 2.75900 6.64050 ; dist: 7.9847 a.u. (d/a= 4.2253 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 0.00000 -3.32025 ; dist: 8.0231 a.u. (d/a= 4.2457 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 0.00000 9.96075 ; dist: 8.0231 a.u. (d/a= 4.2457 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 -6.89750 -0.00000 ; dist: 8.2547 a.u. (d/a= 4.3682 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 -6.89750 6.64050 ; dist: 8.2547 a.u. (d/a= 4.3682 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 -6.89750 -0.00000 ; dist: 8.2547 a.u. (d/a= 4.3682 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 -6.89750 6.64050 ; dist: 8.2547 a.u. (d/a= 4.3682 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -0.00000 -0.00000 ; dist: 8.4792 a.u. (d/a= 4.4870 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -0.00000 6.64050 ; dist: 8.4792 a.u. (d/a= 4.4870 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 0.00000 0.00000 ; dist: 8.4792 a.u. (d/a= 4.4870 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 0.00000 6.64050 ; dist: 8.4792 a.u. (d/a= 4.4870 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 -3.26666 -3.32025 ; dist: 8.8112 a.u. (d/a= 4.6627 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 -3.26666 9.96075 ; dist: 8.8112 a.u. (d/a= 4.6627 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 -8.78466 -3.32025 ; dist: 8.8112 a.u. (d/a= 4.6627 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 -8.78466 9.96075 ; dist: 8.8112 a.u. (d/a= 4.6627 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -3.26666 -3.32025 ; dist: 8.8112 a.u. (d/a= 4.6627 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -3.26666 9.96075 ; dist: 8.8112 a.u. (d/a= 4.6627 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 -8.78466 -3.32025 ; dist: 8.8112 a.u. (d/a= 4.6627 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 -8.78466 9.96075 ; dist: 8.8112 a.u. (d/a= 4.6627 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -12.41550 -0.00000 ; dist: 8.9076 a.u. (d/a= 4.7137 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -12.41550 6.64050 ; dist: 8.9076 a.u. (d/a= 4.7137 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -12.41550 6.64050 ; dist: 8.9076 a.u. (d/a= 4.7137 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -12.41550 -0.00000 ; dist: 8.9076 a.u. (d/a= 4.7137 )[ 1 ] + Neighbor 9 (type 9) at -0.00000 -11.03600 -3.32025 ; dist: 9.3156 a.u. (d/a= 4.9296 )[ 1 ] + Neighbor 9 (type 9) at -0.00000 -11.03600 9.96075 ; dist: 9.3156 a.u. (d/a= 4.9296 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 -5.51800 3.32025 ; dist: 9.6112 a.u. (d/a= 5.0860 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 -5.51800 3.32025 ; dist: 9.6112 a.u. (d/a= 5.0860 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 -11.03600 -0.00000 ; dist: 9.7111 a.u. (d/a= 5.1389 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 -11.03600 6.64050 ; dist: 9.7111 a.u. (d/a= 5.1389 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -11.03600 -0.00000 ; dist: 9.7111 a.u. (d/a= 5.1389 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -11.03600 6.64050 ; dist: 9.7111 a.u. (d/a= 5.1389 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 2.25134 -3.32025 ; dist: 10.2430 a.u. (d/a= 5.4204 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 2.25134 9.96075 ; dist: 10.2430 a.u. (d/a= 5.4204 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 2.25134 -3.32025 ; dist: 10.2430 a.u. (d/a= 5.4204 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 2.25134 9.96075 ; dist: 10.2430 a.u. (d/a= 5.4204 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 -2.75900 6.64050 ; dist: 10.2669 a.u. (d/a= 5.4330 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 -2.75900 -0.00000 ; dist: 10.2669 a.u. (d/a= 5.4330 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 -2.75900 0.00000 ; dist: 10.2669 a.u. (d/a= 5.4330 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 -2.75900 6.64050 ; dist: 10.2669 a.u. (d/a= 5.4330 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 -5.51800 -6.64050 ; dist: 10.5070 a.u. (d/a= 5.5601 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 -5.51800 13.28099 ; dist: 10.5070 a.u. (d/a= 5.5601 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 -5.51800 13.28099 ; dist: 10.5070 a.u. (d/a= 5.5601 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 -5.51800 -6.64050 ; dist: 10.5070 a.u. (d/a= 5.5601 )[ 1 ] + Neighbor 3 (type 3) at -0.00000 -8.27700 13.28099 ; dist: 10.6518 a.u. (d/a= 5.6367 )[ 1 ] + Neighbor 3 (type 3) at -0.00000 -8.27700 -6.64050 ; dist: 10.6518 a.u. (d/a= 5.6367 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -1.37950 -6.64050 ; dist: 10.7089 a.u. (d/a= 5.6669 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -1.37950 13.28099 ; dist: 10.7089 a.u. (d/a= 5.6669 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -1.37950 -6.64050 ; dist: 10.7089 a.u. (d/a= 5.6669 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -1.37950 13.28099 ; dist: 10.7089 a.u. (d/a= 5.6669 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 5.51800 0.00000 ; dist: 11.0267 a.u. (d/a= 5.8351 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 5.51800 6.64050 ; dist: 11.0267 a.u. (d/a= 5.8351 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 5.51800 0.00000 ; dist: 11.0267 a.u. (d/a= 5.8351 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 5.51800 6.64050 ; dist: 11.0267 a.u. (d/a= 5.8351 )[ 1 ] + Neighbor 6 (type 6) at -0.00000 -15.53869 3.32025 ; dist: 11.0360 a.u. (d/a= 5.8400 )[ 1 ] + Neighbor 6 (type 6) at 0.00000 6.53331 3.32025 ; dist: 11.0360 a.u. (d/a= 5.8400 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 1.01531 3.32025 ; dist: 11.0360 a.u. (d/a= 5.8400 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 -10.02069 3.32025 ; dist: 11.0360 a.u. (d/a= 5.8400 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 -10.02069 3.32025 ; dist: 11.0360 a.u. (d/a= 5.8400 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 1.01531 3.32025 ; dist: 11.0360 a.u. (d/a= 5.8400 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -14.30266 3.32025 ; dist: 11.3160 a.u. (d/a= 5.9882 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 -14.30266 3.32025 ; dist: 11.3160 a.u. (d/a= 5.9882 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 -5.51800 -3.32025 ; dist: 11.6821 a.u. (d/a= 6.1819 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 -5.51800 -3.32025 ; dist: 11.6821 a.u. (d/a= 6.1819 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 -5.51800 9.96075 ; dist: 11.6821 a.u. (d/a= 6.1819 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 -5.51800 9.96075 ; dist: 11.6821 a.u. (d/a= 6.1819 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 4.13850 0.00000 ; dist: 11.7079 a.u. (d/a= 6.1956 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 4.13850 6.64050 ; dist: 11.7079 a.u. (d/a= 6.1956 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 4.13850 0.00000 ; dist: 11.7079 a.u. (d/a= 6.1956 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 4.13850 6.64050 ; dist: 11.7079 a.u. (d/a= 6.1956 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 2.75900 -6.64050 ; dist: 12.3267 a.u. (d/a= 6.5230 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 2.75900 13.28099 ; dist: 12.3267 a.u. (d/a= 6.5230 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 -6.89750 -6.64050 ; dist: 12.5033 a.u. (d/a= 6.6165 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 -6.89750 13.28099 ; dist: 12.5033 a.u. (d/a= 6.6165 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 -6.89750 -6.64050 ; dist: 12.5033 a.u. (d/a= 6.6165 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 -6.89750 13.28099 ; dist: 12.5033 a.u. (d/a= 6.6165 )[ 1 ] + Neighbor 2 (type 2) at -11.94682 -6.89750 -0.00000 ; dist: 12.6288 a.u. (d/a= 6.6829 )[ 1 ] + Neighbor 2 (type 2) at -11.94682 -6.89750 6.64050 ; dist: 12.6288 a.u. (d/a= 6.6829 )[ 1 ] + Neighbor 1 (type 1) at 11.94682 -6.89750 0.00000 ; dist: 12.6288 a.u. (d/a= 6.6829 )[ 1 ] + Neighbor 1 (type 1) at 11.94682 -6.89750 6.64050 ; dist: 12.6288 a.u. (d/a= 6.6829 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -0.00000 -6.64050 ; dist: 12.6526 a.u. (d/a= 6.6955 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -0.00000 13.28099 ; dist: 12.6526 a.u. (d/a= 6.6955 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 0.00000 -6.64050 ; dist: 12.6526 a.u. (d/a= 6.6955 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 0.00000 13.28099 ; dist: 12.6526 a.u. (d/a= 6.6955 )[ 1 ] + Neighbor 6 (type 6) at -0.00000 -15.53869 9.96075 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 6 (type 6) at -0.00000 -15.53869 -3.32025 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 6 (type 6) at 0.00000 6.53331 -3.32025 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 6 (type 6) at 0.00000 6.53331 9.96075 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 -10.02069 9.96075 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 1.01531 -3.32025 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 1.01531 9.96075 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 -10.02069 -3.32025 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 -10.02069 9.96075 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 -10.02069 -3.32025 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 1.01531 -3.32025 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 1.01531 9.96075 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 -16.55400 6.64050 ; dist: 12.8999 a.u. (d/a= 6.8263 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 -16.55400 -0.00000 ; dist: 12.8999 a.u. (d/a= 6.8263 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 -16.55400 6.64050 ; dist: 12.8999 a.u. (d/a= 6.8263 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 -16.55400 -0.00000 ; dist: 12.8999 a.u. (d/a= 6.8263 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -12.41550 13.28099 ; dist: 12.9437 a.u. (d/a= 6.8495 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -12.41550 -6.64050 ; dist: 12.9437 a.u. (d/a= 6.8495 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -12.41550 13.28099 ; dist: 12.9437 a.u. (d/a= 6.8495 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -12.41550 -6.64050 ; dist: 12.9437 a.u. (d/a= 6.8495 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -14.30266 9.96075 ; dist: 13.1205 a.u. (d/a= 6.9431 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -14.30266 -3.32025 ; dist: 13.1205 a.u. (d/a= 6.9431 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 -14.30266 9.96075 ; dist: 13.1205 a.u. (d/a= 6.9431 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 -14.30266 -3.32025 ; dist: 13.1205 a.u. (d/a= 6.9431 )[ 1 ] + Neighbor 6 (type 6) at -0.00000 -4.50269 16.60124 ; dist: 13.2810 a.u. (d/a= 7.0280 )[ 1 ] + Neighbor 6 (type 6) at -0.00000 -4.50269 -9.96075 ; dist: 13.2810 a.u. (d/a= 7.0280 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 -11.03600 13.28099 ; dist: 13.5092 a.u. (d/a= 7.1488 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 -11.03600 -6.64050 ; dist: 13.5092 a.u. (d/a= 7.1488 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -11.03600 13.28099 ; dist: 13.5092 a.u. (d/a= 7.1488 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -11.03600 -6.64050 ; dist: 13.5092 a.u. (d/a= 7.1488 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 7.76934 3.32025 ; dist: 13.5135 a.u. (d/a= 7.1511 )[ 1 ] + Neighbor 4 (type 4) at -13.45690 -3.26666 3.32025 ; dist: 13.5135 a.u. (d/a= 7.1511 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 7.76934 3.32025 ; dist: 13.5135 a.u. (d/a= 7.1511 )[ 1 ] + Neighbor 5 (type 5) at 13.45690 -3.26666 3.32025 ; dist: 13.5135 a.u. (d/a= 7.1511 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 -13.79500 -0.00000 ; dist: 13.7374 a.u. (d/a= 7.2695 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 -13.79500 6.64050 ; dist: 13.7374 a.u. (d/a= 7.2695 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 -13.79500 -0.00000 ; dist: 13.7374 a.u. (d/a= 7.2695 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 -13.79500 6.64050 ; dist: 13.7374 a.u. (d/a= 7.2695 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 5.51800 3.32025 ; dist: 13.8477 a.u. (d/a= 7.3279 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 5.51800 3.32025 ; dist: 13.8477 a.u. (d/a= 7.3279 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 -2.75900 13.28099 ; dist: 13.9141 a.u. (d/a= 7.3630 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 -2.75900 -6.64050 ; dist: 13.9141 a.u. (d/a= 7.3630 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 -2.75900 -6.64050 ; dist: 13.9141 a.u. (d/a= 7.3630 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 -2.75900 13.28099 ; dist: 13.9141 a.u. (d/a= 7.3630 )[ 1 ] + Neighbor 8 (type 8) at -12.74328 -0.00000 -0.00000 ; dist: 13.9172 a.u. (d/a= 7.3647 )[ 1 ] + Neighbor 8 (type 8) at -12.74328 -0.00000 6.64050 ; dist: 13.9172 a.u. (d/a= 7.3647 )[ 1 ] + Neighbor 7 (type 7) at 12.74328 0.00000 0.00000 ; dist: 13.9172 a.u. (d/a= 7.3647 )[ 1 ] + Neighbor 7 (type 7) at 12.74328 0.00000 6.64050 ; dist: 13.9172 a.u. (d/a= 7.3647 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 0.00000 -9.96075 ; dist: 14.0235 a.u. (d/a= 7.4209 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 0.00000 16.60124 ; dist: 14.0235 a.u. (d/a= 7.4209 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 5.51800 -6.64050 ; dist: 14.4838 a.u. (d/a= 7.6645 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 5.51800 13.28099 ; dist: 14.4838 a.u. (d/a= 7.6645 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 5.51800 -6.64050 ; dist: 14.4838 a.u. (d/a= 7.6645 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 5.51800 13.28099 ; dist: 14.4838 a.u. (d/a= 7.6645 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 -3.26666 -9.96075 ; dist: 14.4888 a.u. (d/a= 7.6672 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 -3.26666 16.60124 ; dist: 14.4888 a.u. (d/a= 7.6672 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 -8.78466 -9.96075 ; dist: 14.4888 a.u. (d/a= 7.6672 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 -8.78466 16.60124 ; dist: 14.4888 a.u. (d/a= 7.6672 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -3.26666 -9.96075 ; dist: 14.4888 a.u. (d/a= 7.6672 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -3.26666 16.60124 ; dist: 14.4888 a.u. (d/a= 7.6672 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 -8.78466 -9.96075 ; dist: 14.4888 a.u. (d/a= 7.6672 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 -8.78466 16.60124 ; dist: 14.4888 a.u. (d/a= 7.6672 )[ 1 ] + Neighbor 7 (type 7) at 12.74328 -11.03600 -0.00000 ; dist: 14.7003 a.u. (d/a= 7.7791 )[ 1 ] + Neighbor 7 (type 7) at 12.74328 -11.03600 6.64050 ; dist: 14.7003 a.u. (d/a= 7.7791 )[ 1 ] + Neighbor 8 (type 8) at -12.74328 -11.03600 6.64050 ; dist: 14.7003 a.u. (d/a= 7.7791 )[ 1 ] + Neighbor 8 (type 8) at -12.74328 -11.03600 -0.00000 ; dist: 14.7003 a.u. (d/a= 7.7791 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 9.65650 0.00000 ; dist: 14.7382 a.u. (d/a= 7.7991 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 9.65650 6.64050 ; dist: 14.7382 a.u. (d/a= 7.7991 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 9.65650 0.00000 ; dist: 14.7382 a.u. (d/a= 7.7991 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 9.65650 6.64050 ; dist: 14.7382 a.u. (d/a= 7.7991 )[ 1 ] + Neighbor 9 (type 9) at -0.00000 -11.03600 -9.96075 ; dist: 14.8010 a.u. (d/a= 7.8323 )[ 1 ] + Neighbor 9 (type 9) at -0.00000 -11.03600 16.60124 ; dist: 14.8010 a.u. (d/a= 7.8323 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 4.13850 -6.64050 ; dist: 15.0089 a.u. (d/a= 7.9424 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 4.13850 13.28099 ; dist: 15.0089 a.u. (d/a= 7.9424 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 4.13850 -6.64050 ; dist: 15.0089 a.u. (d/a= 7.9424 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 4.13850 13.28099 ; dist: 15.0089 a.u. (d/a= 7.9424 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 7.76934 -3.32025 ; dist: 15.0570 a.u. (d/a= 7.9678 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 7.76934 9.96075 ; dist: 15.0570 a.u. (d/a= 7.9678 )[ 1 ] + Neighbor 4 (type 4) at -13.45690 -3.26666 9.96075 ; dist: 15.0570 a.u. (d/a= 7.9678 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 7.76934 -3.32025 ; dist: 15.0570 a.u. (d/a= 7.9678 )[ 1 ] + Neighbor 4 (type 4) at -13.45690 -3.26666 -3.32025 ; dist: 15.0570 a.u. (d/a= 7.9678 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 7.76934 9.96075 ; dist: 15.0570 a.u. (d/a= 7.9678 )[ 1 ] + Neighbor 5 (type 5) at 13.45690 -3.26666 -3.32025 ; dist: 15.0570 a.u. (d/a= 7.9678 )[ 1 ] + Neighbor 5 (type 5) at 13.45690 -3.26666 9.96075 ; dist: 15.0570 a.u. (d/a= 7.9678 )[ 1 ] + Neighbor 2 (type 2) at -11.94682 4.13850 -0.00000 ; dist: 15.1136 a.u. (d/a= 7.9978 )[ 1 ] + Neighbor 2 (type 2) at -11.94682 4.13850 6.64050 ; dist: 15.1136 a.u. (d/a= 7.9978 )[ 1 ] + Neighbor 1 (type 1) at 11.94682 4.13850 0.00000 ; dist: 15.1136 a.u. (d/a= 7.9978 )[ 1 ] + Neighbor 1 (type 1) at 11.94682 4.13850 6.64050 ; dist: 15.1136 a.u. (d/a= 7.9978 )[ 1 ] + Neighbor 3 (type 3) at -0.00000 -19.31300 -0.00000 ; dist: 15.1779 a.u. (d/a= 8.0318 )[ 1 ] + Neighbor 3 (type 3) at -0.00000 -19.31300 6.64050 ; dist: 15.1779 a.u. (d/a= 8.0318 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 5.51800 -3.32025 ; dist: 15.3576 a.u. (d/a= 8.1269 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 5.51800 -3.32025 ; dist: 15.3576 a.u. (d/a= 8.1269 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 5.51800 9.96075 ; dist: 15.3576 a.u. (d/a= 8.1269 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 5.51800 9.96075 ; dist: 15.3576 a.u. (d/a= 8.1269 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 -16.55400 3.32025 ; dist: 15.3811 a.u. (d/a= 8.1393 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 -16.55400 3.32025 ; dist: 15.3811 a.u. (d/a= 8.1393 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 2.25134 -9.96075 ; dist: 15.4015 a.u. (d/a= 8.1501 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 2.25134 16.60124 ; dist: 15.4015 a.u. (d/a= 8.1501 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 2.25134 -9.96075 ; dist: 15.4015 a.u. (d/a= 8.1501 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 2.25134 16.60124 ; dist: 15.4015 a.u. (d/a= 8.1501 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 11.03600 3.32025 ; dist: 15.5387 a.u. (d/a= 8.2227 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 -17.93350 6.64050 ; dist: 15.5818 a.u. (d/a= 8.2455 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 -17.93350 -0.00000 ; dist: 15.5818 a.u. (d/a= 8.2455 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 -17.93350 6.64050 ; dist: 15.5818 a.u. (d/a= 8.2455 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 -17.93350 -0.00000 ; dist: 15.5818 a.u. (d/a= 8.2455 )[ 1 ] + Neighbor 2 (type 2) at -11.94682 -6.89750 -6.64050 ; dist: 15.7378 a.u. (d/a= 8.3281 )[ 1 ] + Neighbor 2 (type 2) at -11.94682 -6.89750 13.28099 ; dist: 15.7378 a.u. (d/a= 8.3281 )[ 1 ] + Neighbor 1 (type 1) at 11.94682 -6.89750 -6.64050 ; dist: 15.7378 a.u. (d/a= 8.3281 )[ 1 ] + Neighbor 1 (type 1) at 11.94682 -6.89750 13.28099 ; dist: 15.7378 a.u. (d/a= 8.3281 )[ 1 ] + Neighbor 5 (type 5) at -15.21547 -8.78466 3.32025 ; dist: 15.8065 a.u. (d/a= 8.3644 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 -19.82066 3.32025 ; dist: 15.8065 a.u. (d/a= 8.3644 )[ 1 ] + Neighbor 4 (type 4) at 15.21547 -8.78466 3.32025 ; dist: 15.8065 a.u. (d/a= 8.3644 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 -19.82066 3.32025 ; dist: 15.8065 a.u. (d/a= 8.3644 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 -16.55400 13.28099 ; dist: 15.9562 a.u. (d/a= 8.4437 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 -16.55400 -6.64050 ; dist: 15.9562 a.u. (d/a= 8.4437 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 -16.55400 13.28099 ; dist: 15.9562 a.u. (d/a= 8.4437 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 -16.55400 -6.64050 ; dist: 15.9562 a.u. (d/a= 8.4437 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 8.27700 0.00000 ; dist: 16.3000 a.u. (d/a= 8.6256 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 8.27700 6.64050 ; dist: 16.3000 a.u. (d/a= 8.6256 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 8.27700 0.00000 ; dist: 16.3000 a.u. (d/a= 8.6256 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 8.27700 6.64050 ; dist: 16.3000 a.u. (d/a= 8.6256 )[ 1 ] + Neighbor 8 (type 8) at 15.92909 -5.51800 0.00000 ; dist: 16.3031 a.u. (d/a= 8.6272 )[ 1 ] + Neighbor 8 (type 8) at 15.92909 -5.51800 6.64050 ; dist: 16.3031 a.u. (d/a= 8.6272 )[ 1 ] + Neighbor 7 (type 7) at -15.92909 -5.51800 6.64050 ; dist: 16.3031 a.u. (d/a= 8.6272 )[ 1 ] + Neighbor 7 (type 7) at -15.92909 -5.51800 -0.00000 ; dist: 16.3031 a.u. (d/a= 8.6272 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 -5.51800 -9.96075 ; dist: 16.3939 a.u. (d/a= 8.6753 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 -5.51800 -9.96075 ; dist: 16.3939 a.u. (d/a= 8.6753 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 -5.51800 16.60124 ; dist: 16.3939 a.u. (d/a= 8.6753 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 -5.51800 16.60124 ; dist: 16.3939 a.u. (d/a= 8.6753 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 -13.79500 13.28099 ; dist: 16.6406 a.u. (d/a= 8.8058 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 -13.79500 -6.64050 ; dist: 16.6406 a.u. (d/a= 8.8058 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 -13.79500 13.28099 ; dist: 16.6406 a.u. (d/a= 8.8058 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 -13.79500 -6.64050 ; dist: 16.6406 a.u. (d/a= 8.8058 )[ 1 ] + Neighbor 5 (type 5) at -15.21547 2.25134 3.32025 ; dist: 16.6471 a.u. (d/a= 8.8093 )[ 1 ] + Neighbor 4 (type 4) at -13.45690 -14.30266 3.32025 ; dist: 16.6471 a.u. (d/a= 8.8093 )[ 1 ] + Neighbor 4 (type 4) at 15.21547 2.25134 3.32025 ; dist: 16.6471 a.u. (d/a= 8.8093 )[ 1 ] + Neighbor 5 (type 5) at 13.45690 -14.30266 3.32025 ; dist: 16.6471 a.u. (d/a= 8.8093 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 -16.55400 -3.32025 ; dist: 16.7534 a.u. (d/a= 8.8655 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 -16.55400 -3.32025 ; dist: 16.7534 a.u. (d/a= 8.8655 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 -16.55400 9.96075 ; dist: 16.7534 a.u. (d/a= 8.8655 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 -16.55400 9.96075 ; dist: 16.7534 a.u. (d/a= 8.8655 )[ 1 ] + Neighbor 8 (type 8) at -12.74328 -0.00000 13.28099 ; dist: 16.7893 a.u. (d/a= 8.8845 )[ 1 ] + Neighbor 8 (type 8) at -12.74328 -0.00000 -6.64050 ; dist: 16.7893 a.u. (d/a= 8.8845 )[ 1 ] + Neighbor 7 (type 7) at 12.74328 0.00000 -6.64050 ; dist: 16.7893 a.u. (d/a= 8.8845 )[ 1 ] + Neighbor 7 (type 7) at 12.74328 0.00000 13.28099 ; dist: 16.7893 a.u. (d/a= 8.8845 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 11.03600 -3.32025 ; dist: 16.8981 a.u. (d/a= 8.9421 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 11.03600 9.96075 ; dist: 16.8981 a.u. (d/a= 8.9421 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 -5.51800 -13.28099 ; dist: 16.9346 a.u. (d/a= 8.9614 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 -5.51800 19.92149 ; dist: 16.9346 a.u. (d/a= 8.9614 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 -5.51800 -13.28099 ; dist: 16.9346 a.u. (d/a= 8.9614 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 -5.51800 19.92149 ; dist: 16.9346 a.u. (d/a= 8.9614 )[ 1 ] + ----- END of the table of neighbours ----- + N distinct sites: 9 + distinct sites: 1 2 3 4 5 6 7 8 9 + indices for type 1 [up] 1 2 3 4 5 + indices for type 1 [dn] 6 7 8 9 10 + indices for type 2 [up] 11 12 13 14 15 + indices for type 2 [dn] 16 17 18 19 20 + indices for type 3 [up] 21 22 23 24 25 + indices for type 3 [dn] 26 27 28 29 30 + indices for type 4 [up] 31 32 33 34 35 + indices for type 4 [dn] 36 37 38 39 40 + indices for type 5 [up] 41 42 43 44 45 + indices for type 5 [dn] 46 47 48 49 50 + indices for type 6 [up] 51 52 53 54 55 + indices for type 6 [dn] 56 57 58 59 60 + indices for type 7 [up] 61 62 63 64 65 + indices for type 7 [dn] 66 67 68 69 70 + indices for type 8 [up] 71 72 73 74 75 + indices for type 8 [dn] 76 77 78 79 80 + indices for type 9 [up] 81 82 83 84 85 + indices for type 9 [dn] 86 87 88 89 90 + Number of indices for each type 5 5 5 + 5 5 5 5 5 5 + maximal dimension 5 + + On-site exchange splitting (Delta) at the central atom (i\omega_n=1) + Re + 0.17873 0.00000 -0.00372 -0.00000 -0.01301 + 0.00000 0.16196 0.00000 0.00233 0.00000 + -0.00372 0.00000 0.19583 -0.00000 -0.00372 + -0.00000 0.00233 -0.00000 0.16196 -0.00000 + -0.01301 0.00000 -0.00372 -0.00000 0.17873 + Im + 0.00000 0.00000 0.00005 0.00000 -0.00007 + -0.00000 0.00000 0.00000 0.00004 -0.00000 + -0.00005 -0.00000 0.00000 -0.00000 0.00005 + -0.00000 -0.00004 0.00000 0.00000 -0.00000 + 0.00007 0.00000 -0.00005 0.00000 0.00000 + + Spin moment at the central site 2.20021 + J0_2 [mRy] 98.204843 + J0_1 [mRy] -101.241792 + J0 [mRy] (VERY rough) -3.036949 + NOTE: J0 is calculated without correct asymptotics of G + + ----- Table of calculated Jij parameters ----- + Neighbor dist.[au] Jij [mRy] + 1 4.50269 0.009829 + 2 4.71215 0.005842 + 3 4.71215 0.005842 + 4 4.71215 0.005843 + 5 4.71215 0.005843 + 6 5.02688 0.109582 + 7 5.02688 0.109582 + 8 5.14659 0.075709 + 9 5.14659 0.075709 + 10 5.14659 0.075271 + 11 5.14659 0.075271 + 12 5.79145 -1.139684 + 13 5.79145 -1.148574 + 14 5.79145 -1.148574 + 15 5.79145 -1.158706 + 16 6.53331 -0.001027 + 17 6.64050 1.263634 + 18 6.64050 1.263634 + 19 7.79888 0.735243 + 20 7.79888 0.731794 + 21 7.98475 -0.002794 + 22 7.98475 -0.002794 + 23 8.02312 -0.000007 + 24 8.02312 -0.000007 + 25 8.25474 -0.000004 + 26 8.25474 -0.000004 + 27 8.25474 -0.000066 + 28 8.25474 -0.000066 + 29 8.47915 -0.000522 + 30 8.47915 -0.000522 + 31 8.47915 -0.000517 + 32 8.47915 -0.000517 + 33 8.81119 0.100152 + 34 8.81119 0.100153 + 35 8.81119 0.101851 + 36 8.81119 0.101851 + 37 8.81119 0.101851 + 38 8.81119 0.101851 + 39 8.81119 0.098531 + 40 8.81119 0.098531 + 41 8.90762 0.006029 + 42 8.90762 0.006029 + 43 8.90762 0.005928 + 44 8.90762 0.005928 + 45 9.31560 0.001207 + 46 9.31560 0.001207 + 47 9.61123 -0.000121 + 48 9.61123 -0.000128 + 49 9.71113 0.000377 + 50 9.71113 0.000377 + 51 9.71113 0.000384 + 52 9.71113 0.000384 + 53 10.24299 -0.266156 + 54 10.24299 -0.266156 + 55 10.24299 -0.269503 + 56 10.24299 -0.269504 + 57 10.26691 -0.002948 + 58 10.26691 -0.002948 + 59 10.26691 -0.002987 + 60 10.26691 -0.002987 + 61 10.50699 -0.000024 + 62 10.50699 -0.000024 + 63 10.50699 -0.000021 + 64 10.50699 -0.000021 + 65 10.65185 -0.002694 + 66 10.65185 -0.002694 + 67 10.70887 0.001288 + 68 10.70887 0.001288 + 69 10.70887 0.001252 + 70 10.70887 0.001252 + 71 11.02668 0.000296 + 72 11.02668 0.000296 + 73 11.02668 0.000296 + 74 11.02668 0.000296 + 75 11.03600 -0.100806 + 76 11.03600 -0.100806 + 77 11.03600 -0.290600 + 78 11.03600 -0.290600 + 79 11.03600 -0.282432 + 80 11.03600 -0.282432 + 81 11.31603 0.238216 + 82 11.31603 0.222897 + 83 11.68212 0.000022 + 84 11.68212 0.000020 + 85 11.68212 0.000022 + 86 11.68212 0.000020 + 87 11.70793 0.001585 + 88 11.70793 0.001585 + 89 11.70793 0.001628 + 90 11.70793 0.001628 + 91 12.32674 0.000337 + 92 12.32674 0.000337 + 93 12.50333 0.001412 + 94 12.50333 0.001412 + 95 12.50333 0.001389 + 96 12.50333 0.001389 + 97 12.62876 -0.001328 + 98 12.62876 -0.001328 + 99 12.62876 -0.001345 + 100 12.62876 -0.001345 + 101 12.65261 0.000139 + 102 12.65261 0.000139 + 103 12.65261 0.000139 + 104 12.65261 0.000139 + 105 12.87981 0.054539 + 106 12.87981 0.054539 + 107 12.87981 0.054539 + 108 12.87981 0.054539 + 109 12.87981 -0.091616 + 110 12.87981 -0.091616 + 111 12.87981 -0.091615 + 112 12.87981 -0.091615 + 113 12.87981 -0.092194 + 114 12.87981 -0.092194 + 115 12.87981 -0.092194 + 116 12.87981 -0.092194 + 117 12.89991 0.000063 + 118 12.89991 0.000063 + 119 12.89991 0.000065 + 120 12.89991 0.000065 + 121 12.94365 -0.000570 + 122 12.94365 -0.000570 + 123 12.94365 -0.000488 + 124 12.94365 -0.000488 + 125 13.12055 0.109464 + 126 13.12055 0.109464 + 127 13.12055 0.109620 + 128 13.12055 0.109620 + 129 13.28099 -0.030438 + 130 13.28099 -0.030438 + 131 13.50920 0.000058 + 132 13.50920 0.000058 + 133 13.50920 0.000062 + 134 13.50920 0.000062 + 135 13.51355 -0.128751 + 136 13.51355 -0.124977 + 137 13.51355 -0.124976 + 138 13.51355 -0.128436 + 139 13.73740 -0.001189 + 140 13.73740 -0.001189 + 141 13.73740 -0.001208 + 142 13.73740 -0.001208 + 143 13.84771 -0.000197 + 144 13.84771 -0.000197 + 145 13.91409 0.000359 + 146 13.91409 0.000359 + 147 13.91409 0.000349 + 148 13.91409 0.000349 + 149 13.91723 -0.000093 + 150 13.91723 -0.000093 + 151 13.91723 -0.000092 + 152 13.91723 -0.000092 + 153 14.02352 -0.000016 + 154 14.02352 -0.000016 + 155 14.48379 0.000015 + 156 14.48379 0.000015 + 157 14.48379 0.000014 + 158 14.48379 0.000014 + 159 14.48881 -0.027459 + 160 14.48881 -0.027459 + 161 14.48881 -0.028707 + 162 14.48881 -0.028707 + 163 14.48881 -0.028707 + 164 14.48881 -0.028707 + 165 14.48881 -0.027163 + 166 14.48881 -0.027163 + 167 14.70032 -0.000045 + 168 14.70032 -0.000045 + 169 14.70032 -0.000044 + 170 14.70032 -0.000044 + 171 14.73824 0.000273 + 172 14.73824 0.000273 + 173 14.73824 0.000274 + 174 14.73824 0.000274 + 175 14.80098 0.000130 + 176 14.80098 0.000130 + 177 15.00894 -0.000410 + 178 15.00894 -0.000410 + 179 15.00894 -0.000382 + 180 15.00894 -0.000382 + 181 15.05696 0.027414 + 182 15.05696 0.027414 + 183 15.05696 0.029093 + 184 15.05696 0.029093 + 185 15.05696 0.029093 + 186 15.05696 0.029093 + 187 15.05696 0.028322 + 188 15.05696 0.028322 + 189 15.11359 0.000064 + 190 15.11359 0.000064 + 191 15.11359 0.000069 + 192 15.11359 0.000069 + 193 15.17793 -0.000538 + 194 15.17793 -0.000538 + 195 15.35758 -0.000033 + 196 15.35758 -0.000032 + 197 15.35758 -0.000033 + 198 15.35758 -0.000032 + 199 15.38113 0.000020 + 200 15.38113 0.000020 + 201 15.40154 0.020702 + 202 15.40154 0.020702 + 203 15.40154 0.020359 + 204 15.40154 0.020359 + 205 15.53869 0.000009 + 206 15.58179 0.001180 + 207 15.58179 0.001180 + 208 15.58179 0.001215 + 209 15.58179 0.001215 + 210 15.73779 -0.000375 + 211 15.73779 -0.000375 + 212 15.73779 -0.000366 + 213 15.73779 -0.000366 + 214 15.80651 0.111185 + 215 15.80651 0.112966 + 216 15.80651 0.112967 + 217 15.80651 0.112154 + 218 15.95619 -0.000049 + 219 15.95619 -0.000049 + 220 15.95619 -0.000049 + 221 15.95619 -0.000049 + 222 16.29998 -0.000383 + 223 16.29998 -0.000383 + 224 16.29998 -0.000333 + 225 16.29998 -0.000333 + 226 16.30310 0.000018 + 227 16.30310 0.000018 + 228 16.30310 0.000017 + 229 16.30310 0.000017 + 230 16.39392 -0.000042 + 231 16.39392 -0.000042 + 232 16.39392 -0.000042 + 233 16.39392 -0.000042 + 234 16.64057 -0.000175 + 235 16.64057 -0.000175 + 236 16.64057 -0.000170 + 237 16.64057 -0.000170 + 238 16.64715 -0.010330 + 239 16.64715 -0.007701 + 240 16.64715 -0.007701 + 241 16.64715 -0.008996 + 242 16.75337 -0.000012 + 243 16.75337 -0.000013 + 244 16.75337 -0.000012 + 245 16.75337 -0.000013 + 246 16.78933 -0.000069 + 247 16.78933 -0.000069 + 248 16.78933 -0.000070 + 249 16.78933 -0.000070 + 250 16.89814 0.000007 + 251 16.89814 0.000007 + 252 16.93463 0.000030 + 253 16.93463 0.000030 + 254 16.93463 0.000029 + 255 16.93463 0.000029 + ------------------ END --------------------- + + Positive Jij = FM coupling + Negative Jij = AFM coupling + + Signs are already flipped according to the spin directions. + Assumed magnetic order (types): 1.0 1.0 1.0 1.0 1.0 1.0 -1.0 -1.0 -1.0 + TO BE CHECKED WHEN THERE ARE SEVERAL L-ORBITALS PER SITE + + +---------------------------- END OF BRIANNA -----------------------------+ + + + TIME: DMFT: 4.294m in, 5.514m added, 9.809m total + ***main: Stop before density. + + TIME: rspt: 0.006m in, 9.802m added, 9.809m total + + Cpulog for DIAGONAL: + Total Cholesky + + .11252 .01481 + diff --git a/data/CrNiP/RSPt/Jij/out-7 b/data/CrNiP/RSPt/Jij/out-7 new file mode 100644 index 0000000..df38842 --- /dev/null +++ b/data/CrNiP/RSPt/Jij/out-7 @@ -0,0 +1,3165 @@ + MPI RSPT + RSPt version number: rspt.6.0102221136 + Git hash of master, current: exported + compiler flags : -O2 -ftz -xHost -Nverbose -Nmkl -Nmpi -mkl=sequential + + MPI Task Configuration + Tasks in k-point parallelization: 100 + Tasks in intra-k-point parallelization: 1 + Total MPI tasks: 100 + FFT Configuration + single-threaded FFTW3 + + + + + RSPT + OUTPUT for : + LABEL + time date host + 18.33 25 Feb 2022 n279 + +c Parameters (para.glo): + integer ncqpar, ntppar, nclpar, nlmpar, nsdpar, nthpar + > , nchpar, norpar, nrppar, nktpar, nttpar, nespar + > , ntlpar, nylpar, optpar, nptpar, ntepar + parameter ( + > ncqpar= N/A + > , ntppar= 9, nclpar= 9 + > , nlmpar= 8, nsdpar= 2 + > , nthpar= 729, nchpar= 153 + > , norpar= 96, nrppar= 543 + > , nktpar= 8000, nttpar= 0 + > , nespar= 2, ntlpar= 3 + > , nylpar= 48, optpar= 5000 + > ) + parameter (nptpar = nrppar + 100, ntepar = ntlpar * nespar) +c fix these + integer nftpar, nprpar, nkwpar, newpar, nutpar + parameter (nftpar=512, nprpar=9, nkwpar=1, newpar=1, nutpar=1) + +readin: DMFT requires that prnt(7) and prnt(8) are set to T + + ntype lm lmwp valence + 9 8 8 111.0 + warpin warpmt pmix + T T 0.050 + fulrel spipol iterations + F T 1 + control variables : + + 1 + 2 + 3 + 4 + 5 + 6 + 7 + FFTFFFTTTFFFFFFFFFFFTFTFFFFFFFFTFFFFTFFFFFFFTFFFFFFFFFFFFFFFTFFFFFTTFFFF + + Exchange-Correlation function ... + Perdew and Wang 1992 + with PBE 96 gradient corrections + + ntl . nes . . . . log(epst) + 3 1 2 1 1 0.0 0.0 -38.000 + tail ( t )**2 ( tR )**2 . ? . . . + 1 -0.2000000 -0.7142129 0.000 0 0 0 1 + 2 -1.1000000 -3.9281707 0.000 0 0 0 1 + 3 -2.0000000 -7.1421286 0.000 0 0 0 1 + + Bravais lattice basis / 1.88972598 ... R(i,j) = R_i(j) + 5.05758865624770 .000000000000010 .000000000000000 + -2.92000017213500 5.84000034427000 .000000000000000 + .000000000000000 .000000000000001 3.51400020715151 + + Reciprocal lattice basis * 1.88972598 / twopi ... G(i,j) = G_i(j) + .197722683272133 .098861341636066 -.000000000000000 + -.000000000000000 .171232866618092 -.000000000000000 + .000000000000000 .000000000000000 .284575965011286 + + unit cell volume: + 103.790632819223 * 1.88972598**3 + 24.7781883897230 * 1.88972598**3 * 4pi/3 + + Procedures: + Diagonalization ... 2 + + Brillouin zone integration ... + + Brillouin zone vectors : 1 point sets + set nkbz iwsum + 1 8000 8000 + + Integration method: + Special points with Fermi smearing ... + kT(mRy) Ecut/kT + 2.000 564.000 + Spin axis ... + x y z + 0.00000000000000 0.00000000000000 0.00000000000000 + alpha beta gamma + 0.00000000000000 0.00000000000000 0.00000000000000 + Field strength Field star Mix Ratio + 0.0000 1 0.100000 + Type Z e Sites Harmonics + 1 28.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0880900 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 2.723071117E-06 543 + G*t/2pi: 1 2 3 + 2.5000000000000E-01 0.0000000000000E+00 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 2 28.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0880900 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 2.723071117E-06 543 + G*t/2pi: 1 2 3 + -2.4999999999990E-01-2.5000000000000E-01 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 3 28.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0880900 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 2.723071117E-06 543 + G*t/2pi: 1 2 3 + 0.0000000000000E+00 2.5000000000000E-01 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 4 24.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0429577 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 3.254078661E-06 535 + G*t/2pi: 1 2 3 + -4.0800000000000E-01 0.0000000000000E+00 5.0000000000000E-01 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 5 24.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0429577 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 3.254078661E-06 535 + G*t/2pi: 1 2 3 + 4.0800000000001E-01 4.0800000000000E-01 5.0000000000000E-01 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 6 24.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0429577 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 3.254078661E-06 535 + G*t/2pi: 1 2 3 + 0.0000000000000E+00-4.0800000000000E-01 5.0000000000000E-01 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 7 15.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 1.9188321 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 4.793339148E-06 517 + G*t/2pi: 1 2 3 + 3.3333333333333E-01-3.3333333333333E-01 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + Valence levels: + e l spin n i + 1 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 8 15.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 1.9188321 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 4.793339148E-06 517 + G*t/2pi: 1 2 3 + -3.3333333333333E-01 3.3333333333333E-01 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + Valence levels: + e l spin n i + 1 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 9 15.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 1.9188321 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 4.793339148E-06 517 + G*t/2pi: 1 2 3 + 0.0000000000000E+00 0.0000000000000E+00-4.9999999999999E-01 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + Valence levels: + e l spin n i + 1 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + + Valence Basis Functions. + Bases MD EV + 96 492 278 + t a l e tail + 1 1 0 1 1 + 1 1 0 1 2 + 1 1 0 1 3 + 1 1 1 1 1 + 1 1 1 1 2 + 1 1 1 1 3 + 1 1 2 1 1 + 1 1 2 1 2 + 1 1 0 2 1 + 1 1 0 2 2 + 1 1 1 2 1 + 1 1 1 2 2 + 2 1 0 1 1 + 2 1 0 1 2 + 2 1 0 1 3 + 2 1 1 1 1 + 2 1 1 1 2 + 2 1 1 1 3 + 2 1 2 1 1 + 2 1 2 1 2 + 2 1 0 2 1 + 2 1 0 2 2 + 2 1 1 2 1 + 2 1 1 2 2 + 3 1 0 1 1 + 3 1 0 1 2 + 3 1 0 1 3 + 3 1 1 1 1 + 3 1 1 1 2 + 3 1 1 1 3 + 3 1 2 1 1 + 3 1 2 1 2 + 3 1 0 2 1 + 3 1 0 2 2 + 3 1 1 2 1 + 3 1 1 2 2 + 4 1 0 1 1 + 4 1 0 1 2 + 4 1 0 1 3 + 4 1 1 1 1 + 4 1 1 1 2 + 4 1 1 1 3 + 4 1 2 1 1 + 4 1 2 1 2 + 4 1 0 2 1 + 4 1 0 2 2 + 4 1 1 2 1 + 4 1 1 2 2 + 5 1 0 1 1 + 5 1 0 1 2 + 5 1 0 1 3 + 5 1 1 1 1 + 5 1 1 1 2 + 5 1 1 1 3 + 5 1 2 1 1 + 5 1 2 1 2 + 5 1 0 2 1 + 5 1 0 2 2 + 5 1 1 2 1 + 5 1 1 2 2 + 6 1 0 1 1 + 6 1 0 1 2 + 6 1 0 1 3 + 6 1 1 1 1 + 6 1 1 1 2 + 6 1 1 1 3 + 6 1 2 1 1 + 6 1 2 1 2 + 6 1 0 2 1 + 6 1 0 2 2 + 6 1 1 2 1 + 6 1 1 2 2 + 7 1 0 1 1 + 7 1 0 1 2 + 7 1 0 1 3 + 7 1 1 1 1 + 7 1 1 1 2 + 7 1 1 1 3 + 7 1 2 1 1 + 7 1 2 1 2 + 8 1 0 1 1 + 8 1 0 1 2 + 8 1 0 1 3 + 8 1 1 1 1 + 8 1 1 1 2 + 8 1 1 1 3 + 8 1 2 1 1 + 8 1 2 1 2 + 9 1 0 1 1 + 9 1 0 1 2 + 9 1 0 1 3 + 9 1 1 1 1 + 9 1 1 1 2 + 9 1 1 1 3 + 9 1 2 1 1 + 9 1 2 1 2 + + unit cell volume: 700.413746856760 + radius of V/N: 2.64854799 + muffin tins interstitial v(I)/vcell + 310.338418161761 390.075328694998 .556921291801504 + FT initialization done + + Shift unit cell vectors. In Wyckof coordinates, : + a dx dy dz + 1 .000000000000000 .000000000000000 .000000000000000 + 2 .000000000000000 .000000000000000 .000000000000000 + 3 .000000000000000 .000000000000000 .000000000000000 + 4 .000000000000000 .000000000000000 .000000000000000 + 5 .000000000000000 .000000000000000 .000000000000000 + 6 .000000000000000 .000000000000000 .000000000000000 + 7 .000000000000000 .000000000000000 .000000000000000 + 8 .000000000000000 .000000000000000 .000000000000000 + 9 .000000000000000 .000000000000000 .000000000000000 + + New unit cell vectors in Wyckoff coordinates: + a x y z + 1 .250000000000000 -.000000000000000 .000000000000000 + 2 -.249999999999900 -.249999999999999 -.000000000000000 + 3 -.000000000000000 .250000000000000 .000000000000000 + 4 -.408000000000000 .000000000000000 .500000000000000 + 5 .408000000000010 .408000000000000 -.500000000000000 + 6 .000000000000000 -.408000000000000 .500000000000000 + 7 .333333333333333 -.333333333333333 .000000000000000 + 8 -.333333333333333 .333333333333333 -.000000000000000 + 9 .000000000000000 .000000000000000 -.499999999999990 + Reciprocal lattice read from gvector + + Reciprocal lattice: + Group: 1 Grid(-Mi:Mi): M = ( 24, 24, 14) + stars vectors max * S_a + 69629 69629 80.434778023968 + TIME: RLGEN: 0.009m in, 0.001m added, 0.010m total + + setchi: this lattice lacks inversion symmetry + cut on interstitial potential: 0.1110223024625E-15 + TIME: SETCHI: 0.010m in, 0.000m added, 0.010m total + + Bravais lattice: + Group: 1 Grid(-Mi:Mi): M = ( 24, 24, 14) + stars vectors max / S_a + 69629 69629 176.73192687591 + TIME: BLGEN: 0.010m in, 0.000m added, 0.010m total + + Nearest neighbors: min_{b+R} |b+R-a|, |b+R-a| < 1.1 (min|R|= 6.6404975) + ta tb d/L 2S/d d(au) d(A) a b + 1 7 2.230186969 .9507597573 4.21444 2.23018 1 7 + 8 2.230186969 .9507597573 4.21444 2.23018 1 8 + 9 2.284436388 .9281816873 4.31695 2.28443 1 9 + 2 2.528794328 .8739103171 4.77872 2.52879 1 2 + 3 2.528794328 .8739103171 4.77872 2.52879 1 3 + 4 2.660108500 .8217922244 5.02687 2.66010 1 4 + 5 2.723459798 .8026762440 5.14659 2.72345 1 5 + 6 2.723459798 .8026762440 5.14659 2.72345 1 6 + 1 3.514000207 .6288956525 6.64049 3.51400 1 1 + 2 8 2.230186969 .9507597573 4.21444 2.23018 2 8 + 7 2.230186969 .9507597573 4.21444 2.23018 2 7 + 9 2.284436388 .9281816873 4.31695 2.28443 2 9 + 1 2.528794328 .8739103171 4.77872 2.52879 2 1 + 3 2.528794328 .8739103171 4.77872 2.52879 2 3 + 5 2.660108500 .8217922244 5.02687 2.66010 2 5 + 6 2.723459798 .8026762440 5.14659 2.72345 2 6 + 4 2.723459798 .8026762440 5.14659 2.72345 2 4 + 2 3.514000207 .6288956525 6.64049 3.51400 2 2 + 3 8 2.230186969 .9507597573 4.21444 2.23018 3 8 + 7 2.230186969 .9507597573 4.21444 2.23018 3 7 + 9 2.284436388 .9281816873 4.31695 2.28443 3 9 + 1 2.528794328 .8739103171 4.77872 2.52879 3 1 + 2 2.528794328 .8739103171 4.77872 2.52879 3 2 + 6 2.660108500 .8217922244 5.02687 2.66010 3 6 + 4 2.723459798 .8026762440 5.14659 2.72345 3 4 + 5 2.723459798 .8026762440 5.14659 2.72345 3 5 + 3 3.514000207 .6288956525 6.64049 3.51400 3 3 + 4 9 2.382720140 .8798721321 4.50268 2.38272 4 9 + 8 2.493562284 .8407606514 4.71214 2.49356 4 8 + 7 2.493562284 .8407606514 4.71214 2.49356 4 7 + 1 2.660108500 .8217922244 5.02687 2.66010 4 1 + 3 2.723459798 .8026762440 5.14659 2.72345 4 3 + 2 2.723459798 .8026762440 5.14659 2.72345 4 2 + 5 3.064703982 .7055081084 5.79145 3.06470 4 5 + 6 3.064703982 .7055081084 5.79145 3.06470 4 6 + 4 3.514000207 .6153026130 6.64049 3.51400 4 4 + 5 9 2.382720140 .8798721321 4.50268 2.38272 5 9 + 8 2.493562284 .8407606514 4.71214 2.49356 5 8 + 7 2.493562284 .8407606514 4.71214 2.49356 5 7 + 2 2.660108500 .8217922244 5.02687 2.66010 5 2 + 1 2.723459798 .8026762440 5.14659 2.72345 5 1 + 3 2.723459798 .8026762440 5.14659 2.72345 5 3 + 6 3.064703982 .7055081084 5.79145 3.06470 5 6 + 4 3.064703982 .7055081084 5.79145 3.06470 5 4 + 5 3.514000207 .6153026130 6.64049 3.51400 5 5 + 6 9 2.382720140 .8798721321 4.50268 2.38272 6 9 + 7 2.493562284 .8407606514 4.71214 2.49356 6 7 + 8 2.493562284 .8407606514 4.71214 2.49356 6 8 + 3 2.660108500 .8217922244 5.02687 2.66010 6 3 + 2 2.723459798 .8026762440 5.14659 2.72345 6 2 + 1 2.723459798 .8026762440 5.14659 2.72345 6 1 + 5 3.064703982 .7055081084 5.79145 3.06470 6 5 + 4 3.064703982 .7055081084 5.79145 3.06470 6 4 + 6 3.514000207 .6153026130 6.64049 3.51400 6 6 + 7 1 2.230186969 .9507597573 4.21444 2.23018 7 1 + 3 2.230186969 .9507597573 4.21444 2.23018 7 3 + 2 2.230186969 .9507597573 4.21444 2.23018 7 2 + 6 2.493562284 .8407606514 4.71214 2.49356 7 6 + 4 2.493562284 .8407606514 4.71214 2.49356 7 4 + 5 2.493562284 .8407606514 4.71214 2.49356 7 5 + 8 3.371725770 .6023041994 6.37163 3.37172 7 8 + 7 3.514000207 .5779181762 6.64049 3.51400 7 7 + 9 3.802049978 .5341341125 7.18483 3.80204 7 9 + 8 2 2.230186969 .9507597573 4.21444 2.23018 8 2 + 3 2.230186969 .9507597573 4.21444 2.23018 8 3 + 1 2.230186969 .9507597573 4.21444 2.23018 8 1 + 5 2.493562284 .8407606514 4.71214 2.49356 8 5 + 4 2.493562284 .8407606514 4.71214 2.49356 8 4 + 6 2.493562284 .8407606514 4.71214 2.49356 8 6 + 7 3.371725770 .6023041994 6.37163 3.37172 8 7 + 8 3.514000207 .5779181762 6.64049 3.51400 8 8 + 9 3.802049978 .5341341125 7.18483 3.80204 8 9 + 9 2 2.284436388 .9281816873 4.31695 2.28443 9 2 + 1 2.284436388 .9281816873 4.31695 2.28443 9 1 + 3 2.284436388 .9281816873 4.31695 2.28443 9 3 + 4 2.382720140 .8798721321 4.50268 2.38272 9 4 + 6 2.382720140 .8798721321 4.50268 2.38272 9 6 + 5 2.382720140 .8798721321 4.50268 2.38272 9 5 + 9 3.514000207 .5779181762 6.64049 3.51400 9 9 + 7 3.802049978 .5341341125 7.18483 3.80204 9 7 + 8 3.802049978 .5341341125 7.18483 3.80204 9 8 + TIME: COUNTN: 0.010m in, 0.000m added, 0.010m total + TIME: ORDINSTEP: 0.010m in, 0.001m added, 0.011m total + TIME: INIT_GAUNT: 0.011m in, 0.000m added, 0.011m total + Readpot: + 2 spins in the input potential + 81 harmonics in the input potential for type 1 + 81 harmonics in the input potential for type 2 + 81 harmonics in the input potential for type 3 + 81 harmonics in the input potential for type 4 + 81 harmonics in the input potential for type 5 + 81 harmonics in the input potential for type 6 + 81 harmonics in the input potential for type 7 + 81 harmonics in the input potential for type 8 + 81 harmonics in the input potential for type 9 + 69629 stars in the input potential + TIME: GETPOT: 0.011m in, 0.011m added, 0.022m total + TIME: GETEP: 0.022m in, 0.000m added, 0.022m total + + Muffin tin energies + + type smt nmt sws nws + 1 2.0880900 543 2.0880900 543 + spin Q xl vinf + 1 0.0000000 0.4356986 0.0644291 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222423661 .222423661 .990349978 -1.00000000 2.93980142 -6.35259542 + 3 -6.75909494 -6.75909494 -6.72950085 -6.35259542 -6.72950085 -6.35259542 + 1 4 .387727083 1.16487528 2.03762474 -1.09457862 3.82034706 -5.19611593 + 3 -3.93386935 -3.89715313 -3.82032444 -5.19611593 -3.82032444 -5.19611593 + 2 3 -.686884749 .372877254 .678881240 -1.87032269 + 3 4 -.039149148 3.85664857 4.97353047 -1.36874243 + 4 5 .170802803 6.67509346 8.08631150 -1.43227474 + 5 6 .329436669 9.92361889 11.5947857 -1.50332942 + 6 7 .466896757 13.6487755 15.5705986 -1.57431894 + 7 8 .593307714 17.8610829 20.0307118 -1.64381657 + 8 9 .713210242 22.5631595 24.9802481 -1.71150735 + spin Q xl vinf + 2 0.0000000 0.4436125 0.0977715 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222646798 .222646798 .989525914 -1.00000000 2.93774311 -6.36390698 + 3 -6.77324523 -6.77324523 -6.74381369 -6.36390698 -6.74381369 -6.36390698 + 1 4 .388214540 1.16478908 2.03698860 -1.09513299 3.82038493 -5.21037906 + 3 -3.94683690 -3.91046213 -3.83411510 -5.21037906 -3.83411510 -5.21037906 + 2 3 -.687836048 .364219188 .668947862 -1.88894404 + 3 4 -.034467315 3.85811386 4.97423248 -1.36986910 + 4 5 .176811932 6.67783693 8.08853144 -1.43308412 + 5 6 .336373204 9.92714342 11.5978892 -1.50399672 + 6 7 .474551032 13.6528881 15.5743504 -1.57489595 + 7 8 .601541586 17.8656754 20.0349836 -1.64432786 + 8 9 .721923855 22.5681605 24.9849576 -1.71196738 + + type smt nmt sws nws + 2 2.0880900 543 2.0880900 543 + spin Q xl vinf + 1 0.0000000 0.4356824 0.0644762 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222512133 .222512133 .990436162 -1.00000000 2.93988536 -6.35264229 + 3 -6.75912171 -6.75912171 -6.72952921 -6.35264229 -6.72952921 -6.35264229 + 1 4 .387808541 1.16495762 2.03770641 -1.09457882 3.82043642 -5.19617264 + 3 -3.93388351 -3.89717008 -3.82034599 -5.19617264 -3.82034599 -5.19617264 + 2 3 -.686809334 .372903813 .678891098 -1.87038278 + 3 4 -.039047952 3.85674679 4.97362498 -1.36874175 + 4 5 .170904003 6.67519574 8.08641219 -1.43227374 + 5 6 .329536903 9.92372248 11.5948885 -1.50332839 + 6 7 .466995869 13.6488795 15.5707023 -1.57431794 + 7 8 .593405751 17.8611869 20.0308157 -1.64381562 + 8 9 .713307308 22.5632634 24.9803521 -1.71150645 + spin Q xl vinf + 2 0.0000000 0.4436086 0.0978699 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222721674 .222721674 .989595260 -1.00000000 2.93780598 -6.36398810 + 3 -6.77333429 -6.77333429 -6.74390489 -6.36398810 -6.74390489 -6.36398810 + 1 4 .388282867 1.16485659 2.03705364 -1.09513470 3.82045936 -5.21047872 + 3 -3.94690926 -3.91053841 -3.83419765 -5.21047872 -3.83419765 -5.21047872 + 2 3 -.687778806 .364201864 .668908985 -1.88906311 + 3 4 -.034365802 3.85820281 4.97431505 -1.36987138 + 4 5 .176917308 6.67793395 8.08862502 -1.43308519 + 5 6 .336480217 9.92724414 11.5979876 -1.50399736 + 6 7 .474658882 13.6529911 15.5744517 -1.57489637 + 7 8 .601649903 17.8657797 20.0350868 -1.64432816 + 8 9 .722032448 22.5682659 24.9850620 -1.71196759 + + type smt nmt sws nws + 3 2.0880900 543 2.0880900 543 + spin Q xl vinf + 1 0.0000000 0.4356985 0.0644286 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222423658 .222423658 .990349976 -1.00000000 2.93980141 -6.35259539 + 3 -6.75909494 -6.75909494 -6.72950085 -6.35259539 -6.72950085 -6.35259539 + 1 4 .387727079 1.16487528 2.03762474 -1.09457862 3.82034705 -5.19611590 + 3 -3.93386935 -3.89715313 -3.82032444 -5.19611590 -3.82032444 -5.19611590 + 2 3 -.686884753 .372877254 .678881235 -1.87032264 + 3 4 -.039149154 3.85664857 4.97353046 -1.36874243 + 4 5 .170802795 6.67509345 8.08631150 -1.43227474 + 5 6 .329436659 9.92361889 11.5947857 -1.50332942 + 6 7 .466896745 13.6487755 15.5705986 -1.57431894 + 7 8 .593307700 17.8610828 20.0307118 -1.64381657 + 8 9 .713210227 22.5631595 24.9802481 -1.71150734 + spin Q xl vinf + 2 0.0000000 0.4436124 0.0977712 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222646796 .222646796 .989525913 -1.00000000 2.93774310 -6.36390696 + 3 -6.77324523 -6.77324523 -6.74381368 -6.36390696 -6.74381368 -6.36390696 + 1 4 .388214537 1.16478907 2.03698859 -1.09513298 3.82038492 -5.21037904 + 3 -3.94683690 -3.91046213 -3.83411510 -5.21037904 -3.83411510 -5.21037904 + 2 3 -.687836051 .364219188 .668947859 -1.88894401 + 3 4 -.034467320 3.85811385 4.97423248 -1.36986909 + 4 5 .176811925 6.67783693 8.08853144 -1.43308412 + 5 6 .336373196 9.92714342 11.5978892 -1.50399672 + 6 7 .474551022 13.6528881 15.5743504 -1.57489594 + 7 8 .601541574 17.8656754 20.0349836 -1.64432786 + 8 9 .721923843 22.5681605 24.9849576 -1.71196738 + + type smt nmt sws nws + 4 2.0429577 535 2.0429577 535 + spin Q xl vinf + 1 0.0000000 0.4892096 0.2370668 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .997724994 .997724994 1.85774176 -1.00000000 3.91052870 -5.15790189 + 3 -4.42953858 -4.42953858 -4.26621976 -5.15790189 -4.26621976 -5.15790189 + 1 4 1.31145283 2.06781426 2.96147310 -1.07205920 4.65333017 -4.17510073 + 3 -2.61644358 -2.45433771 -2.16675701 -4.17510073 -2.16675701 -4.17510073 + 2 3 -.830393174 .464952024 .923600241 -1.75474475 + 3 4 -.159825164 3.81400667 4.94971278 -1.39442360 + 4 5 .096562531 6.80235450 8.25447571 -1.44890267 + 5 6 .285230096 10.2222624 11.9507881 -1.51608119 + 6 7 .444986171 14.1322872 16.1255971 -1.58477214 + 7 8 .589152457 18.5468952 20.8010496 -1.65269536 + 8 9 .723834919 23.4703847 25.9844733 -1.71921942 + spin Q xl vinf + 2 0.0000000 0.5009011 0.1123147 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .845737820 .845737820 1.70612043 -1.00000000 3.75956390 -5.16473321 + 3 -4.60294217 -4.60294217 -4.44154191 -5.16473321 -4.44154191 -5.16473321 + 1 4 1.15453460 1.91303399 2.80793334 -1.07188280 4.50311517 -4.18285368 + 3 -2.78407701 -2.62419830 -2.34007426 -4.18285368 -2.34007426 -4.18285368 + 2 3 -.983956220 .301032883 .754163595 -1.75936137 + 3 4 -.307836794 3.66557467 4.79916225 -1.39336601 + 4 5 -.052180352 6.65600249 8.10711245 -1.44785182 + 5 6 .135182512 10.0766333 11.8046976 -1.51508054 + 6 7 .293551558 13.9868604 15.9800631 -1.58382800 + 7 8 .436402463 18.4013930 20.6556904 -1.65180864 + 8 9 .569893938 23.3246421 25.8390577 -1.71838886 + + type smt nmt sws nws + 5 2.0429577 535 2.0429577 535 + spin Q xl vinf + 1 0.0000000 0.4893231 0.2372634 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .997541815 .997541815 1.85755919 -1.00000000 3.91034534 -5.15786347 + 3 -4.42962481 -4.42962481 -4.26629618 -5.15786347 -4.26629618 -5.15786347 + 1 4 1.31129304 2.06764648 2.96130184 -1.07205960 4.65314523 -4.17505647 + 3 -2.61655912 -2.45444188 -2.16684375 -4.17505647 -2.16684375 -4.17505647 + 2 3 -.830582532 .464810296 .923483483 -1.75472324 + 3 4 -.160043468 3.81379817 4.94951487 -1.39442787 + 4 5 .096342568 6.80213714 8.25426559 -1.44890687 + 5 6 .285011275 10.2220410 11.9505724 -1.51608522 + 6 7 .444769535 14.1320635 16.1253782 -1.58477599 + 7 8 .588938441 18.5466701 20.8008286 -1.65269905 + 8 9 .723623676 23.4701588 25.9842509 -1.71922296 + spin Q xl vinf + 2 0.0000000 0.5009062 0.1121560 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .845572564 .845572564 1.70595467 -1.00000000 3.75938852 -5.16467915 + 3 -4.60301855 -4.60301855 -4.44160913 -5.16467915 -4.44160913 -5.16467915 + 1 4 1.15439279 1.91288404 2.80777847 -1.07188237 4.50293650 -4.18278896 + 3 -2.78418147 -2.62429217 -2.34015227 -4.18278896 -2.34015227 -4.18278896 + 2 3 -.984128906 .300903935 .754054902 -1.75932154 + 3 4 -.308034206 3.66538324 4.79897698 -1.39336698 + 4 5 -.052378329 6.65580433 8.10691736 -1.44785328 + 5 6 .134985756 10.0764327 11.8044988 -1.51508206 + 6 7 .293356450 13.9866586 15.9798624 -1.58382949 + 7 8 .436209053 18.4011909 20.6554889 -1.65181008 + 8 9 .569702142 23.3244399 25.8388559 -1.71839022 + + type smt nmt sws nws + 6 2.0429577 535 2.0429577 535 + spin Q xl vinf + 1 0.0000000 0.4892096 0.2370668 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .997724992 .997724992 1.85774176 -1.00000000 3.91052870 -5.15790189 + 3 -4.42953858 -4.42953858 -4.26621976 -5.15790189 -4.26621976 -5.15790189 + 1 4 1.31145283 2.06781426 2.96147310 -1.07205920 4.65333016 -4.17510073 + 3 -2.61644358 -2.45433771 -2.16675701 -4.17510073 -2.16675701 -4.17510073 + 2 3 -.830393176 .464952023 .923600241 -1.75474474 + 3 4 -.159825167 3.81400667 4.94971278 -1.39442360 + 4 5 .096562527 6.80235450 8.25447571 -1.44890267 + 5 6 .285230092 10.2222624 11.9507881 -1.51608119 + 6 7 .444986167 14.1322872 16.1255971 -1.58477214 + 7 8 .589152452 18.5468952 20.8010496 -1.65269536 + 8 9 .723834914 23.4703847 25.9844733 -1.71921942 + spin Q xl vinf + 2 0.0000000 0.5009011 0.1123147 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .845737820 .845737820 1.70612043 -1.00000000 3.75956390 -5.16473321 + 3 -4.60294217 -4.60294217 -4.44154191 -5.16473321 -4.44154191 -5.16473321 + 1 4 1.15453460 1.91303399 2.80793334 -1.07188280 4.50311517 -4.18285368 + 3 -2.78407701 -2.62419830 -2.34007426 -4.18285368 -2.34007426 -4.18285368 + 2 3 -.983956221 .301032882 .754163594 -1.75936137 + 3 4 -.307836795 3.66557467 4.79916225 -1.39336601 + 4 5 -.052180353 6.65600249 8.10711245 -1.44785182 + 5 6 .135182511 10.0766333 11.8046976 -1.51508054 + 6 7 .293551557 13.9868604 15.9800631 -1.58382800 + 7 8 .436402462 18.4013930 20.6556904 -1.65180864 + 8 9 .569893937 23.3246421 25.8390577 -1.71838886 + + type smt nmt sws nws + 7 1.9188321 517 1.9188321 517 + spin Q xl vinf + 1 0.0000000 0.6309522 0.1836265 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 3 -.985298106 -.985298106 -.238431901 -1.00000000 + 1 3 -.890211711 -.084750871 .807528679 -1.16535360 + 2 3 -.913298442 1.27347131 2.24144753 -1.33403258 + 3 4 -.517466666 4.14277379 5.51099641 -1.36890816 + 4 5 -.274228534 7.42480234 9.11066605 -1.43769776 + 5 6 -.079974965 11.2574145 13.2421248 -1.50944411 + 6 7 .090638803 15.6647544 17.9423613 -1.58033423 + 7 8 .247729118 20.6527501 23.2217558 -1.64952516 + 8 9 .396288411 26.2222630 29.0831221 -1.71685893 + spin Q xl vinf + 2 0.0000000 0.6300900 0.1950958 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 3 -.970192990 -.970192990 -.223792722 -1.00000000 + 1 3 -.874760111 -.069583266 .822171796 -1.16534640 + 2 3 -.897586592 1.28821089 2.25522230 -1.33413068 + 3 4 -.501363830 4.15897098 5.52694047 -1.36880630 + 4 5 -.258292657 7.44131993 9.12716697 -1.43757835 + 5 6 -.064252511 11.2739662 13.2587600 -1.50932990 + 6 7 .106178497 15.6812355 17.9589678 -1.58023066 + 7 8 .263124640 20.6691225 23.2382676 -1.64943296 + 8 9 .411572003 26.2385175 29.0995162 -1.71677731 + + type smt nmt sws nws + 8 1.9188321 517 1.9188321 517 + spin Q xl vinf + 1 0.0000000 0.6309522 0.1836265 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 3 -.985298106 -.985298106 -.238431901 -1.00000000 + 1 3 -.890211711 -.084750871 .807528679 -1.16535360 + 2 3 -.913298442 1.27347131 2.24144753 -1.33403258 + 3 4 -.517466666 4.14277379 5.51099641 -1.36890816 + 4 5 -.274228534 7.42480234 9.11066605 -1.43769776 + 5 6 -.079974965 11.2574145 13.2421248 -1.50944411 + 6 7 .090638803 15.6647544 17.9423613 -1.58033423 + 7 8 .247729118 20.6527501 23.2217558 -1.64952516 + 8 9 .396288411 26.2222630 29.0831221 -1.71685893 + spin Q xl vinf + 2 0.0000000 0.6300900 0.1950958 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 3 -.970192990 -.970192990 -.223792722 -1.00000000 + 1 3 -.874760111 -.069583266 .822171796 -1.16534640 + 2 3 -.897586592 1.28821089 2.25522230 -1.33413068 + 3 4 -.501363830 4.15897098 5.52694047 -1.36880630 + 4 5 -.258292657 7.44131993 9.12716697 -1.43757835 + 5 6 -.064252511 11.2739662 13.2587600 -1.50932990 + 6 7 .106178498 15.6812355 17.9589678 -1.58023066 + 7 8 .263124640 20.6691225 23.2382676 -1.64943296 + 8 9 .411572003 26.2385175 29.0995162 -1.71677731 + + type smt nmt sws nws + 9 1.9188321 517 1.9188321 517 + spin Q xl vinf + 1 0.0000000 0.6250229 0.1469342 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 3 -.993497498 -.993497498 -.246054473 -1.00000000 + 1 3 -.899059127 -.093079807 .799397619 -1.16462014 + 2 3 -.922887726 1.26525692 2.23355721 -1.33310467 + 3 4 -.528113919 4.13364118 5.50213640 -1.36841965 + 4 5 -.285529747 7.41516279 9.10125239 -1.43732441 + 5 6 -.091756412 11.2474042 13.2323078 -1.50913251 + 6 7 .078482100 15.6544473 17.9322235 -1.58006396 + 7 8 .235268829 20.6421943 23.2113511 -1.64928551 + 8 9 .383576658 26.2114931 29.0724888 -1.71664330 + spin Q xl vinf + 2 0.0000000 0.6238684 0.1555089 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 3 -.979974679 -.979974679 -.232923586 -1.00000000 + 1 3 -.885256272 -.079507425 .812507123 -1.16457793 + 2 3 -.908881929 1.27845410 2.24590055 -1.33314667 + 3 4 -.513806967 4.14810578 5.51638625 -1.36830391 + 4 5 -.271404014 7.42989053 9.11597552 -1.43719854 + 5 6 -.077845115 11.2621444 13.2471315 -1.50901434 + 6 7 .092211572 15.6691095 17.9470055 -1.57995737 + 7 8 .248854515 20.6567469 23.2260350 -1.64919065 + 8 9 .397049926 26.2259295 29.0870559 -1.71655912 + + Energy parameters ... energy reset + | npr(mt) .ne. npr + | | e < e1(ws) + t e l spin n mt E D(mt) | | | e > e2 + 1 1 0 down 4 4 2.9398014 -6.353 * - - * + up 4 4 2.9377431 -6.364 * - - * + 1 down 4 4 3.8203471 -5.196 * - - * + up 4 4 3.8203849 -5.210 * - - * + 2 down 3 3 0.6788812 -1.870 * - - - + up 3 3 0.6689479 -1.889 * - - - + 3 down 4 4 0.5371668 2.461 - - * - + up 4 4 0.5555677 2.453 - - * - + 4 down 5 5 0.5485086 3.615 - - * - + up 5 5 0.5906072 3.599 - - * - + 5 down 6 6 0.5777247 4.688 - - * - + up 6 6 0.6287162 4.672 - - * - + 6 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in, 0.001m added, 0.028m total + + splitting parameters for structure functions. + nstgm gcut nstrm rcut lmx t2 eta + 440 3.3290908 440 29.2054763 10 -0.2000000 0.2188720 + -1.1000000 0.2147439 + -2.0000000 0.2133636 + EIGEN: Allocating arrays for the diagonalization. + EIGEN: Starting the k-point loop. + TIME: EIGEN: 0.028m in, 4.278m added, 4.305m total + + Cpulog for EIGEN: + FC+VI FC junk STRC O+T Int + 1.9208 .00113 .12262 .03100 + O+H Mt Diag + 1.8915 .11398 .02136 + + Electron entropy + T = 315.786772 K + S/k = .618913322 + N = 110.999999 + + Eigenvalue sum: -138.505132477504 + fermi energy = 8.9821521952892E-01 + D(ef) = 9.2405419213910E+01 + eigenvalues within 1127.99999 mRy of E Fermi ...496150 + + TIME: FERMI: 4.305m in, 0.010m added, 4.316m total + TIME: EIGEN0: 0.028m in, 4.288m added, 4.316m total + + + +---------------------------- BRIANNA --------------------------------+ + + *********************************************** + Initialization of the DMFT code + *********************************************** + + Readin: Setting the temperature to 2.000000000000000E-003 + Readin: Info: Since nmats_tail < 1 the dynamical part of the asymptotics can not be calculated. + Readin: The self-energies should be converged and checked before the Jij calcul + ation. + Readin: Skipping the DMFT loop (maxiter = 0, maxsolveriter = 0) + + *********************************************** + Formated and processed input data + *********************************************** + matsubara + 1200 60 60 0 ! nmats nmats_head nmats_log nmats_tail + + energymesh + 1001 -1.00 1.00 0.010 ! nemesh emin emax eim + + inputoutput + F F ! readsig csc + + convergency + 1.00E-06 1.00E-04 0 0 ! ndelta sigma_acc maxiter maxsolveriter + + projection + 1 ! basis_type + + verbose + UppASD + + mixing + 3 0.15000 0.01000 ! mix_method max_slope sigdiff_factor + + cluster + 9 ! ntot [eV] [UJ] [Cf] + 1 2 1 1 0 ! id + 2 2 1 1 0 ! id + 3 2 1 1 0 ! id + 4 2 1 1 0 ! id + 5 2 1 1 0 ! id + 6 2 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0.00000000040 -0.00000000000 0.00000000040 -0.00000000000 0.00000000000 + + *********************************************** + ID 0102010100-obs Spherically averaged Coloumb parameters + *********************************************** + + Setting sigma=0! + Jij: The chemical potential is taken from the LDA calculation. + + Index of cluster, used for the Jij projection: 1 + + Start calculating Lichtenstein's formula. + + INFO: Localised basis will be constructed using projections of BRIANNA + You have chosen MTH projection + + The following chemical potential will be used: 0.898215 + + List of neighbours will be generated automatically + Radius of cluster to look for neighbours [in a] : 9.0000 + Maximal translations in each direction 3 3 4 + Total number of generated neighbours: 265 + INFO: UppASD outfile (jfile) will be produced + Number of generated inequivalent neighbours: 265 + + + ----- Exchange parameters: initialisation ----- + Structural information: + Central 7 (type 7) at 3.18582 -5.51800 -0.00000 + Neighbor 1 (type 1) at 2.38936 -1.37950 0.00000 ; dist: 4.2144 a.u. (d/a= 2.2302 )[ 1 ] + Neighbor 3 (type 3) at -0.00000 -8.27700 -0.00000 ; dist: 4.2144 a.u. (d/a= 2.2302 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 -6.89750 -0.00000 ; dist: 4.2144 a.u. (d/a= 2.2302 )[ 1 ] + Neighbor 6 (type 6) at -0.00000 -4.50269 3.32025 ; dist: 4.7121 a.u. (d/a= 2.4936 )[ 1 ] + Neighbor 6 (type 6) at -0.00000 -4.50269 -3.32025 ; dist: 4.7121 a.u. (d/a= 2.4936 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -3.26666 -3.32025 ; dist: 4.7121 a.u. (d/a= 2.4936 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -3.26666 3.32025 ; dist: 4.7121 a.u. (d/a= 2.4936 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 -8.78466 -3.32025 ; dist: 4.7121 a.u. (d/a= 2.4936 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 -8.78466 3.32025 ; dist: 4.7121 a.u. (d/a= 2.4936 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 -5.51800 -0.00000 ; dist: 6.3716 a.u. (d/a= 3.3717 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 0.00000 0.00000 ; dist: 6.3716 a.u. (d/a= 3.3717 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 -11.03600 -0.00000 ; dist: 6.3716 a.u. (d/a= 3.3717 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 -5.51800 -6.64050 ; dist: 6.6405 a.u. (d/a= 3.5140 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 -5.51800 6.64050 ; dist: 6.6405 a.u. (d/a= 3.5140 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -1.37950 -0.00000 ; dist: 6.9433 a.u. (d/a= 3.6743 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -12.41550 -0.00000 ; dist: 6.9433 a.u. (d/a= 3.6743 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 -2.75900 0.00000 ; dist: 6.9433 a.u. (d/a= 3.6743 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 0.00000 -3.32025 ; dist: 7.1848 a.u. (d/a= 3.8020 )[ 1 ] + Neighbor 9 (type 9) at -0.00000 -11.03600 -3.32025 ; dist: 7.1848 a.u. (d/a= 3.8020 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 -5.51800 -3.32025 ; dist: 7.1848 a.u. (d/a= 3.8020 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 0.00000 3.32025 ; dist: 7.1848 a.u. (d/a= 3.8020 )[ 1 ] + Neighbor 9 (type 9) at -0.00000 -11.03600 3.32025 ; dist: 7.1848 a.u. (d/a= 3.8020 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 -5.51800 3.32025 ; dist: 7.1848 a.u. (d/a= 3.8020 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -1.37950 -6.64050 ; dist: 7.8650 a.u. (d/a= 4.1620 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -1.37950 6.64050 ; dist: 7.8650 a.u. (d/a= 4.1620 )[ 1 ] + Neighbor 3 (type 3) at -0.00000 -8.27700 -6.64050 ; dist: 7.8650 a.u. (d/a= 4.1620 )[ 1 ] + Neighbor 3 (type 3) at -0.00000 -8.27700 6.64050 ; dist: 7.8650 a.u. (d/a= 4.1620 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 -6.89750 -6.64050 ; dist: 7.8650 a.u. (d/a= 4.1620 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 -6.89750 6.64050 ; dist: 7.8650 a.u. (d/a= 4.1620 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 2.25134 -3.32025 ; dist: 8.4792 a.u. (d/a= 4.4870 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 2.25134 3.32025 ; dist: 8.4792 a.u. (d/a= 4.4870 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 -10.02069 -3.32025 ; dist: 8.4792 a.u. (d/a= 4.4870 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 -10.02069 3.32025 ; dist: 8.4792 a.u. (d/a= 4.4870 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 -8.78466 3.32025 ; dist: 8.4792 a.u. (d/a= 4.4870 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 -8.78466 -3.32025 ; dist: 8.4792 a.u. (d/a= 4.4870 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -12.41550 -0.00000 ; dist: 8.8689 a.u. (d/a= 4.6932 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 2.75900 0.00000 ; dist: 8.8689 a.u. (d/a= 4.6932 )[ 1 ] + Neighbor 1 (type 1) at 11.94682 -6.89750 0.00000 ; dist: 8.8689 a.u. (d/a= 4.6932 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 -5.51800 -6.64050 ; dist: 9.2029 a.u. (d/a= 4.8700 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 -5.51800 6.64050 ; dist: 9.2029 a.u. (d/a= 4.8700 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 0.00000 -6.64050 ; dist: 9.2029 a.u. (d/a= 4.8700 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 -11.03600 -6.64050 ; dist: 9.2029 a.u. (d/a= 4.8700 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 -11.03600 6.64050 ; dist: 9.2029 a.u. (d/a= 4.8700 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 0.00000 6.64050 ; dist: 9.2029 a.u. (d/a= 4.8700 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -1.37950 -6.64050 ; dist: 9.6076 a.u. (d/a= 5.0841 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -1.37950 6.64050 ; dist: 9.6076 a.u. (d/a= 5.0841 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -12.41550 6.64050 ; dist: 9.6076 a.u. (d/a= 5.0841 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -12.41550 -6.64050 ; dist: 9.6076 a.u. (d/a= 5.0841 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 -2.75900 -6.64050 ; dist: 9.6076 a.u. (d/a= 5.0841 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 -2.75900 6.64050 ; dist: 9.6076 a.u. (d/a= 5.0841 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 -3.26666 -3.32025 ; dist: 9.7111 a.u. (d/a= 5.1389 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 -3.26666 3.32025 ; dist: 9.7111 a.u. (d/a= 5.1389 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -14.30266 -3.32025 ; dist: 9.7111 a.u. (d/a= 5.1389 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -14.30266 3.32025 ; dist: 9.7111 a.u. (d/a= 5.1389 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 1.01531 -3.32025 ; dist: 9.7111 a.u. (d/a= 5.1389 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 1.01531 3.32025 ; dist: 9.7111 a.u. (d/a= 5.1389 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 4.13850 0.00000 ; dist: 10.4454 a.u. (d/a= 5.5275 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 -13.79500 -0.00000 ; dist: 10.4454 a.u. (d/a= 5.5275 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 -6.89750 -0.00000 ; dist: 10.4454 a.u. (d/a= 5.5275 )[ 1 ] + Neighbor 6 (type 6) at -0.00000 -4.50269 9.96075 ; dist: 10.5070 a.u. (d/a= 5.5601 )[ 1 ] + Neighbor 6 (type 6) at -0.00000 -4.50269 -9.96075 ; dist: 10.5070 a.u. (d/a= 5.5601 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -3.26666 -9.96075 ; dist: 10.5070 a.u. (d/a= 5.5601 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -3.26666 9.96075 ; dist: 10.5070 a.u. (d/a= 5.5601 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 -8.78466 -9.96075 ; dist: 10.5070 a.u. (d/a= 5.5601 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 -8.78466 9.96075 ; dist: 10.5070 a.u. (d/a= 5.5601 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 2.25134 -3.32025 ; dist: 11.0267 a.u. (d/a= 5.8351 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 2.25134 3.32025 ; dist: 11.0267 a.u. (d/a= 5.8351 )[ 1 ] + Neighbor 6 (type 6) at -0.00000 -15.53869 -3.32025 ; dist: 11.0267 a.u. (d/a= 5.8351 )[ 1 ] + Neighbor 6 (type 6) at -0.00000 -15.53869 3.32025 ; dist: 11.0267 a.u. (d/a= 5.8351 )[ 1 ] + Neighbor 5 (type 5) at 13.45690 -3.26666 -3.32025 ; dist: 11.0267 a.u. (d/a= 5.8351 )[ 1 ] + Neighbor 5 (type 5) at 13.45690 -3.26666 3.32025 ; dist: 11.0267 a.u. (d/a= 5.8351 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 -16.55400 -0.00000 ; dist: 11.0360 a.u. (d/a= 5.8400 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 5.51800 0.00000 ; dist: 11.0360 a.u. (d/a= 5.8400 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -0.00000 -0.00000 ; dist: 11.0360 a.u. (d/a= 5.8400 )[ 1 ] + Neighbor 7 (type 7) at 12.74328 -11.03600 -0.00000 ; dist: 11.0360 a.u. (d/a= 5.8400 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -11.03600 -0.00000 ; dist: 11.0360 a.u. (d/a= 5.8400 )[ 1 ] + Neighbor 7 (type 7) at 12.74328 0.00000 0.00000 ; dist: 11.0360 a.u. (d/a= 5.8400 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -12.41550 6.64050 ; dist: 11.0795 a.u. (d/a= 5.8630 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -12.41550 -6.64050 ; dist: 11.0795 a.u. (d/a= 5.8630 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 2.75900 -6.64050 ; dist: 11.0795 a.u. (d/a= 5.8630 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 2.75900 6.64050 ; dist: 11.0795 a.u. (d/a= 5.8630 )[ 1 ] + Neighbor 1 (type 1) at 11.94682 -6.89750 -6.64050 ; dist: 11.0795 a.u. (d/a= 5.8630 )[ 1 ] + Neighbor 1 (type 1) at 11.94682 -6.89750 6.64050 ; dist: 11.0795 a.u. (d/a= 5.8630 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 0.00000 -9.96075 ; dist: 11.8243 a.u. (d/a= 6.2572 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 -5.51800 -9.96075 ; dist: 11.8243 a.u. (d/a= 6.2572 )[ 1 ] + Neighbor 9 (type 9) at -0.00000 -11.03600 -9.96075 ; dist: 11.8243 a.u. (d/a= 6.2572 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 0.00000 9.96075 ; dist: 11.8243 a.u. (d/a= 6.2572 )[ 1 ] + Neighbor 9 (type 9) at -0.00000 -11.03600 9.96075 ; dist: 11.8243 a.u. (d/a= 6.2572 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 -5.51800 9.96075 ; dist: 11.8243 a.u. (d/a= 6.2572 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 4.13850 -6.64050 ; dist: 12.3775 a.u. (d/a= 6.5499 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 4.13850 6.64050 ; dist: 12.3775 a.u. (d/a= 6.5499 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 -13.79500 -6.64050 ; dist: 12.3775 a.u. (d/a= 6.5499 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 -13.79500 6.64050 ; dist: 12.3775 a.u. (d/a= 6.5499 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 -6.89750 6.64050 ; dist: 12.3775 a.u. (d/a= 6.5499 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 -6.89750 -6.64050 ; dist: 12.3775 a.u. (d/a= 6.5499 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 2.25134 -9.96075 ; dist: 12.6526 a.u. (d/a= 6.6955 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 2.25134 9.96075 ; dist: 12.6526 a.u. (d/a= 6.6955 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 -10.02069 9.96075 ; dist: 12.6526 a.u. (d/a= 6.6955 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 -10.02069 -9.96075 ; dist: 12.6526 a.u. (d/a= 6.6955 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 -8.78466 9.96075 ; dist: 12.6526 a.u. (d/a= 6.6955 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 -8.78466 -9.96075 ; dist: 12.6526 a.u. (d/a= 6.6955 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 5.51800 0.00000 ; dist: 12.7433 a.u. (d/a= 6.7435 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 -16.55400 -0.00000 ; dist: 12.7433 a.u. (d/a= 6.7435 )[ 1 ] + Neighbor 8 (type 8) at 15.92909 -5.51800 0.00000 ; dist: 12.7433 a.u. (d/a= 6.7435 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 -16.55400 6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 5.51800 -6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 -16.55400 -6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 5.51800 6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 7 (type 7) at 12.74328 -11.03600 -6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 7 (type 7) at 12.74328 -11.03600 6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -0.00000 -6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -0.00000 6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -11.03600 6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -11.03600 -6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 7 (type 7) at 12.74328 0.00000 -6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 7 (type 7) at 12.74328 0.00000 6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 6 (type 6) at 0.00000 6.53331 -3.32025 ; dist: 12.8999 a.u. (d/a= 6.8263 )[ 1 ] + Neighbor 6 (type 6) at 0.00000 6.53331 3.32025 ; dist: 12.8999 a.u. (d/a= 6.8263 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 -14.30266 3.32025 ; dist: 12.8999 a.u. (d/a= 6.8263 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 -14.30266 -3.32025 ; dist: 12.8999 a.u. (d/a= 6.8263 )[ 1 ] + Neighbor 4 (type 4) at 15.21547 -8.78466 -3.32025 ; dist: 12.8999 a.u. (d/a= 6.8263 )[ 1 ] + Neighbor 4 (type 4) at 15.21547 -8.78466 3.32025 ; dist: 12.8999 a.u. (d/a= 6.8263 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 -2.75900 -0.00000 ; dist: 13.0385 a.u. (d/a= 6.8997 )[ 1 ] + Neighbor 1 (type 1) at 11.94682 4.13850 0.00000 ; dist: 13.0385 a.u. (d/a= 6.8997 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 -17.93350 -0.00000 ; dist: 13.0385 a.u. (d/a= 6.8997 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 -16.55400 -3.32025 ; dist: 13.1687 a.u. (d/a= 6.9686 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 5.51800 -3.32025 ; dist: 13.1687 a.u. (d/a= 6.9686 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 -5.51800 -3.32025 ; dist: 13.1687 a.u. (d/a= 6.9686 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 -16.55400 3.32025 ; dist: 13.1687 a.u. (d/a= 6.9686 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 5.51800 3.32025 ; dist: 13.1687 a.u. (d/a= 6.9686 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 -5.51800 3.32025 ; dist: 13.1687 a.u. (d/a= 6.9686 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 -5.51800 -13.28099 ; dist: 13.2810 a.u. (d/a= 7.0280 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 -5.51800 13.28099 ; dist: 13.2810 a.u. (d/a= 7.0280 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 -3.26666 -9.96075 ; dist: 13.5092 a.u. (d/a= 7.1488 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 -3.26666 9.96075 ; dist: 13.5092 a.u. (d/a= 7.1488 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -14.30266 -9.96075 ; dist: 13.5092 a.u. (d/a= 7.1488 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -14.30266 9.96075 ; dist: 13.5092 a.u. (d/a= 7.1488 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 1.01531 -9.96075 ; dist: 13.5092 a.u. (d/a= 7.1488 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 1.01531 9.96075 ; dist: 13.5092 a.u. (d/a= 7.1488 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 7.76934 -3.32025 ; dist: 13.9172 a.u. (d/a= 7.3647 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 7.76934 3.32025 ; dist: 13.9172 a.u. (d/a= 7.3647 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 -10.02069 -3.32025 ; dist: 13.9172 a.u. (d/a= 7.3647 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 -10.02069 3.32025 ; dist: 13.9172 a.u. (d/a= 7.3647 )[ 1 ] + Neighbor 5 (type 5) at 13.45690 -14.30266 -3.32025 ; dist: 13.9172 a.u. (d/a= 7.3647 )[ 1 ] + Neighbor 5 (type 5) at 13.45690 -14.30266 3.32025 ; dist: 13.9172 a.u. (d/a= 7.3647 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -1.37950 -13.28099 ; dist: 13.9336 a.u. (d/a= 7.3734 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -1.37950 13.28099 ; dist: 13.9336 a.u. (d/a= 7.3734 )[ 1 ] + Neighbor 3 (type 3) at -0.00000 -8.27700 13.28099 ; dist: 13.9336 a.u. (d/a= 7.3734 )[ 1 ] + Neighbor 3 (type 3) at -0.00000 -8.27700 -13.28099 ; dist: 13.9336 a.u. (d/a= 7.3734 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 -6.89750 -13.28099 ; dist: 13.9336 a.u. (d/a= 7.3734 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 -6.89750 13.28099 ; dist: 13.9336 a.u. (d/a= 7.3734 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 4.13850 0.00000 ; dist: 14.1581 a.u. (d/a= 7.4921 )[ 1 ] + Neighbor 3 (type 3) at -0.00000 -19.31300 -0.00000 ; dist: 14.1581 a.u. (d/a= 7.4921 )[ 1 ] + Neighbor 2 (type 2) at 16.72555 -1.37950 0.00000 ; dist: 14.1581 a.u. (d/a= 7.4921 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 5.51800 -6.64050 ; dist: 14.3697 a.u. (d/a= 7.6041 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 5.51800 6.64050 ; dist: 14.3697 a.u. (d/a= 7.6041 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 -16.55400 6.64050 ; dist: 14.3697 a.u. (d/a= 7.6041 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 -16.55400 -6.64050 ; dist: 14.3697 a.u. (d/a= 7.6041 )[ 1 ] + Neighbor 8 (type 8) at 15.92909 -5.51800 -6.64050 ; dist: 14.3697 a.u. (d/a= 7.6041 )[ 1 ] + Neighbor 8 (type 8) at 15.92909 -5.51800 6.64050 ; dist: 14.3697 a.u. (d/a= 7.6041 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 2.25134 -9.96075 ; dist: 14.4838 a.u. (d/a= 7.6645 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 2.25134 9.96075 ; dist: 14.4838 a.u. (d/a= 7.6645 )[ 1 ] + Neighbor 6 (type 6) at -0.00000 -15.53869 9.96075 ; dist: 14.4838 a.u. (d/a= 7.6645 )[ 1 ] + Neighbor 6 (type 6) at -0.00000 -15.53869 -9.96075 ; dist: 14.4838 a.u. (d/a= 7.6645 )[ 1 ] + Neighbor 5 (type 5) at 13.45690 -3.26666 -9.96075 ; dist: 14.4838 a.u. (d/a= 7.6645 )[ 1 ] + Neighbor 5 (type 5) at 13.45690 -3.26666 9.96075 ; dist: 14.4838 a.u. (d/a= 7.6645 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 -2.75900 -6.64050 ; dist: 14.6321 a.u. (d/a= 7.7430 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 -2.75900 6.64050 ; dist: 14.6321 a.u. (d/a= 7.7430 )[ 1 ] + Neighbor 1 (type 1) at 11.94682 4.13850 -6.64050 ; dist: 14.6321 a.u. (d/a= 7.7430 )[ 1 ] + Neighbor 1 (type 1) at 11.94682 4.13850 6.64050 ; dist: 14.6321 a.u. (d/a= 7.7430 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 -17.93350 6.64050 ; dist: 14.6321 a.u. (d/a= 7.7430 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 -17.93350 -6.64050 ; dist: 14.6321 a.u. (d/a= 7.7430 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 1.01531 -3.32025 ; dist: 14.7003 a.u. (d/a= 7.7791 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 1.01531 3.32025 ; dist: 14.7003 a.u. (d/a= 7.7791 )[ 1 ] + Neighbor 4 (type 4) at 15.21547 2.25134 -3.32025 ; dist: 14.7003 a.u. (d/a= 7.7791 )[ 1 ] + Neighbor 4 (type 4) at 15.21547 2.25134 3.32025 ; dist: 14.7003 a.u. (d/a= 7.7791 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 -19.82066 -3.32025 ; dist: 14.7003 a.u. (d/a= 7.7791 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 -19.82066 3.32025 ; dist: 14.7003 a.u. (d/a= 7.7791 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 -5.51800 13.28099 ; dist: 14.7303 a.u. (d/a= 7.7950 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 -5.51800 -13.28099 ; dist: 14.7303 a.u. (d/a= 7.7950 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 -11.03600 13.28099 ; dist: 14.7303 a.u. (d/a= 7.7950 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 0.00000 -13.28099 ; dist: 14.7303 a.u. (d/a= 7.7950 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 0.00000 13.28099 ; dist: 14.7303 a.u. (d/a= 7.7950 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 -11.03600 -13.28099 ; dist: 14.7303 a.u. (d/a= 7.7950 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -1.37950 -13.28099 ; dist: 14.9865 a.u. (d/a= 7.9305 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -1.37950 13.28099 ; dist: 14.9865 a.u. (d/a= 7.9305 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -12.41550 13.28099 ; dist: 14.9865 a.u. (d/a= 7.9305 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -12.41550 -13.28099 ; dist: 14.9865 a.u. (d/a= 7.9305 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 -2.75900 -13.28099 ; dist: 14.9865 a.u. (d/a= 7.9305 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 -2.75900 13.28099 ; dist: 14.9865 a.u. (d/a= 7.9305 )[ 1 ] + Neighbor 2 (type 2) at -11.94682 -6.89750 -0.00000 ; dist: 15.1954 a.u. (d/a= 8.0411 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 9.65650 0.00000 ; dist: 15.1954 a.u. (d/a= 8.0411 )[ 1 ] + Neighbor 1 (type 1) at 11.94682 -17.93350 -0.00000 ; dist: 15.1954 a.u. (d/a= 8.0411 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 8.27700 0.00000 ; dist: 15.1954 a.u. (d/a= 8.0411 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 -13.79500 -0.00000 ; dist: 15.1954 a.u. (d/a= 8.0411 )[ 1 ] + Neighbor 2 (type 2) at 16.72555 -12.41550 -0.00000 ; dist: 15.1954 a.u. (d/a= 8.0411 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 4.13850 -6.64050 ; dist: 15.6380 a.u. (d/a= 8.2753 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 4.13850 6.64050 ; dist: 15.6380 a.u. (d/a= 8.2753 )[ 1 ] + Neighbor 3 (type 3) at -0.00000 -19.31300 6.64050 ; dist: 15.6380 a.u. (d/a= 8.2753 )[ 1 ] + Neighbor 3 (type 3) at -0.00000 -19.31300 -6.64050 ; dist: 15.6380 a.u. (d/a= 8.2753 )[ 1 ] + Neighbor 2 (type 2) at 16.72555 -1.37950 -6.64050 ; dist: 15.6380 a.u. (d/a= 8.2753 )[ 1 ] + Neighbor 2 (type 2) at 16.72555 -1.37950 6.64050 ; dist: 15.6380 a.u. (d/a= 8.2753 )[ 1 ] + Neighbor 6 (type 6) at 0.00000 6.53331 -9.96075 ; dist: 15.9562 a.u. (d/a= 8.4437 )[ 1 ] + Neighbor 6 (type 6) at 0.00000 6.53331 9.96075 ; dist: 15.9562 a.u. (d/a= 8.4437 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 -14.30266 9.96075 ; dist: 15.9562 a.u. (d/a= 8.4437 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 -14.30266 -9.96075 ; dist: 15.9562 a.u. (d/a= 8.4437 )[ 1 ] + Neighbor 4 (type 4) at 15.21547 -8.78466 -9.96075 ; dist: 15.9562 a.u. (d/a= 8.4437 )[ 1 ] + Neighbor 4 (type 4) at 15.21547 -8.78466 9.96075 ; dist: 15.9562 a.u. (d/a= 8.4437 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -12.41550 13.28099 ; dist: 15.9701 a.u. (d/a= 8.4510 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -12.41550 -13.28099 ; dist: 15.9701 a.u. (d/a= 8.4510 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 2.75900 -13.28099 ; dist: 15.9701 a.u. (d/a= 8.4510 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 2.75900 13.28099 ; dist: 15.9701 a.u. (d/a= 8.4510 )[ 1 ] + Neighbor 1 (type 1) at 11.94682 -6.89750 -13.28099 ; dist: 15.9701 a.u. (d/a= 8.4510 )[ 1 ] + Neighbor 1 (type 1) at 11.94682 -6.89750 13.28099 ; dist: 15.9701 a.u. (d/a= 8.4510 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 9.65650 0.00000 ; dist: 16.1663 a.u. (d/a= 8.5548 )[ 1 ] + Neighbor 3 (type 3) at 19.11491 -8.27700 0.00000 ; dist: 16.1663 a.u. (d/a= 8.5548 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 -17.93350 -0.00000 ; dist: 16.1663 a.u. (d/a= 8.5548 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 -16.55400 -9.96075 ; dist: 16.1743 a.u. (d/a= 8.5591 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 5.51800 -9.96075 ; dist: 16.1743 a.u. (d/a= 8.5591 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 -5.51800 -9.96075 ; dist: 16.1743 a.u. (d/a= 8.5591 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 -16.55400 9.96075 ; dist: 16.1743 a.u. (d/a= 8.5591 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 -5.51800 9.96075 ; dist: 16.1743 a.u. (d/a= 8.5591 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 5.51800 9.96075 ; dist: 16.1743 a.u. (d/a= 8.5591 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 7.76934 -3.32025 ; dist: 16.3031 a.u. (d/a= 8.6272 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 7.76934 3.32025 ; dist: 16.3031 a.u. (d/a= 8.6272 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 -19.82066 -3.32025 ; dist: 16.3031 a.u. (d/a= 8.6272 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 -19.82066 3.32025 ; dist: 16.3031 a.u. (d/a= 8.6272 )[ 1 ] + Neighbor 6 (type 6) at 19.11491 -4.50269 -3.32025 ; dist: 16.3031 a.u. (d/a= 8.6272 )[ 1 ] + Neighbor 6 (type 6) at 19.11491 -4.50269 3.32025 ; dist: 16.3031 a.u. (d/a= 8.6272 )[ 1 ] + Neighbor 2 (type 2) at -11.94682 -6.89750 -6.64050 ; dist: 16.5830 a.u. (d/a= 8.7753 )[ 1 ] + Neighbor 2 (type 2) at -11.94682 -6.89750 6.64050 ; dist: 16.5830 a.u. (d/a= 8.7753 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 9.65650 -6.64050 ; dist: 16.5830 a.u. (d/a= 8.7753 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 9.65650 6.64050 ; dist: 16.5830 a.u. (d/a= 8.7753 )[ 1 ] + Neighbor 1 (type 1) at 11.94682 -17.93350 6.64050 ; dist: 16.5830 a.u. (d/a= 8.7753 )[ 1 ] + Neighbor 1 (type 1) at 11.94682 -17.93350 -6.64050 ; dist: 16.5830 a.u. (d/a= 8.7753 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 8.27700 -6.64050 ; dist: 16.5830 a.u. (d/a= 8.7753 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 8.27700 6.64050 ; dist: 16.5830 a.u. (d/a= 8.7753 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 -13.79500 -6.64050 ; dist: 16.5830 a.u. (d/a= 8.7753 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 -13.79500 6.64050 ; dist: 16.5830 a.u. (d/a= 8.7753 )[ 1 ] + Neighbor 2 (type 2) at 16.72555 -12.41550 -6.64050 ; dist: 16.5830 a.u. (d/a= 8.7753 )[ 1 ] + Neighbor 2 (type 2) at 16.72555 -12.41550 6.64050 ; dist: 16.5830 a.u. (d/a= 8.7753 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 7.76934 -9.96075 ; dist: 16.7893 a.u. (d/a= 8.8845 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 7.76934 9.96075 ; dist: 16.7893 a.u. (d/a= 8.8845 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 -10.02069 9.96075 ; dist: 16.7893 a.u. (d/a= 8.8845 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 -10.02069 -9.96075 ; dist: 16.7893 a.u. (d/a= 8.8845 )[ 1 ] + Neighbor 5 (type 5) at 13.45690 -14.30266 -9.96075 ; dist: 16.7893 a.u. (d/a= 8.8845 )[ 1 ] + Neighbor 5 (type 5) at 13.45690 -14.30266 9.96075 ; dist: 16.7893 a.u. (d/a= 8.8845 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 11.03600 0.00000 ; dist: 16.8578 a.u. (d/a= 8.9207 )[ 1 ] + Neighbor 8 (type 8) at -12.74328 -0.00000 -0.00000 ; dist: 16.8578 a.u. (d/a= 8.9207 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 -22.07200 -0.00000 ; dist: 16.8578 a.u. (d/a= 8.9207 )[ 1 ] + Neighbor 8 (type 8) at 15.92909 -16.55400 -0.00000 ; dist: 16.8578 a.u. (d/a= 8.9207 )[ 1 ] + Neighbor 8 (type 8) at -12.74328 -11.03600 -0.00000 ; dist: 16.8578 a.u. (d/a= 8.9207 )[ 1 ] + Neighbor 8 (type 8) at 15.92909 5.51800 0.00000 ; dist: 16.8578 a.u. (d/a= 8.9207 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 4.13850 -13.28099 ; dist: 16.8965 a.u. (d/a= 8.9412 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 4.13850 13.28099 ; dist: 16.8965 a.u. (d/a= 8.9412 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 -13.79500 13.28099 ; dist: 16.8965 a.u. (d/a= 8.9412 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 -13.79500 -13.28099 ; dist: 16.8965 a.u. (d/a= 8.9412 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 -6.89750 13.28099 ; dist: 16.8965 a.u. (d/a= 8.9412 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 -6.89750 -13.28099 ; dist: 16.8965 a.u. (d/a= 8.9412 )[ 1 ] + Neighbor 6 (type 6) at -0.00000 -4.50269 -16.60124 ; dist: 16.9346 a.u. (d/a= 8.9614 )[ 1 ] + Neighbor 6 (type 6) at -0.00000 -4.50269 16.60124 ; dist: 16.9346 a.u. (d/a= 8.9614 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -3.26666 -16.60124 ; dist: 16.9346 a.u. (d/a= 8.9614 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -3.26666 16.60124 ; dist: 16.9346 a.u. (d/a= 8.9614 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 -8.78466 -16.60124 ; dist: 16.9346 a.u. (d/a= 8.9614 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 -8.78466 16.60124 ; dist: 16.9346 a.u. (d/a= 8.9614 )[ 1 ] + ----- END of the table of neighbours ----- + N distinct sites: 9 + distinct sites: 1 2 3 4 5 6 7 8 9 + indices for type 1 [up] 1 2 3 4 5 + indices for type 1 [dn] 6 7 8 9 10 + indices for type 2 [up] 11 12 13 14 15 + indices for type 2 [dn] 16 17 18 19 20 + indices for type 3 [up] 21 22 23 24 25 + indices for type 3 [dn] 26 27 28 29 30 + indices for type 4 [up] 31 32 33 34 35 + indices for type 4 [dn] 36 37 38 39 40 + indices for type 5 [up] 41 42 43 44 45 + indices for type 5 [dn] 46 47 48 49 50 + indices for type 6 [up] 51 52 53 54 55 + indices for type 6 [dn] 56 57 58 59 60 + indices for type 7 [up] 61 62 63 64 65 + indices for type 7 [dn] 66 67 68 69 70 + indices for type 8 [up] 71 72 73 74 75 + indices for type 8 [dn] 76 77 78 79 80 + indices for type 9 [up] 81 82 83 84 85 + indices for type 9 [dn] 86 87 88 89 90 + Number of indices for each type 5 5 5 + 5 5 5 5 5 5 + maximal dimension 5 + + On-site exchange splitting (Delta) at the central atom (i\omega_n=1) + Re + -0.00997 0.00000 0.00001 -0.00000 -0.00000 + 0.00000 -0.01140 0.00000 0.00000 -0.00000 + 0.00001 0.00000 -0.01586 -0.00000 0.00001 + -0.00000 0.00000 -0.00000 -0.01140 -0.00000 + -0.00000 -0.00000 0.00001 -0.00000 -0.00997 + Im + 0.00000 0.00000 -0.00000 -0.00000 -0.00000 + -0.00000 0.00000 0.00000 -0.00000 0.00000 + 0.00000 -0.00000 0.00000 -0.00000 -0.00000 + 0.00000 0.00000 0.00000 0.00000 -0.00000 + 0.00000 -0.00000 0.00000 0.00000 0.00000 + + Spin moment at the central site 0.01407 + J0_2 [mRy] -0.037355 + J0_1 [mRy] 0.000039 + J0 [mRy] (VERY rough) -0.037317 + NOTE: J0 is calculated without correct asymptotics of G + + ----- Table of calculated Jij parameters ----- + Neighbor dist.[au] Jij [mRy] + 1 4.21444 -0.000993 + 2 4.21444 -0.000993 + 3 4.21444 -0.000997 + 4 4.71215 0.005842 + 5 4.71215 0.005842 + 6 4.71215 0.005843 + 7 4.71215 0.005843 + 8 4.71215 0.005853 + 9 4.71215 0.005853 + 10 6.37164 0.000001 + 11 6.37164 0.000001 + 12 6.37164 0.000001 + 13 6.64050 -0.000003 + 14 6.64050 -0.000003 + 15 6.94333 0.000077 + 16 6.94333 0.000077 + 17 6.94333 0.000077 + 18 7.18483 0.000002 + 19 7.18483 0.000002 + 20 7.18483 0.000002 + 21 7.18483 0.000002 + 22 7.18483 0.000002 + 23 7.18483 0.000002 + 24 7.86497 0.000008 + 25 7.86497 0.000008 + 26 7.86497 0.000008 + 27 7.86497 0.000008 + 28 7.86497 0.000008 + 29 7.86497 0.000008 + 30 8.47915 -0.000517 + 31 8.47915 -0.000517 + 32 8.47915 -0.000522 + 33 8.47915 -0.000522 + 34 8.47915 -0.000517 + 35 8.47915 -0.000517 + 36 8.86894 0.000011 + 37 8.86894 0.000011 + 38 8.86894 0.000011 + 39 9.20293 -0.000000 + 40 9.20293 -0.000000 + 41 9.20293 -0.000000 + 42 9.20293 -0.000000 + 43 9.20293 -0.000000 + 44 9.20293 -0.000000 + 45 9.60760 0.000039 + 46 9.60760 0.000039 + 47 9.60760 0.000039 + 48 9.60760 0.000039 + 49 9.60760 0.000039 + 50 9.60760 0.000039 + 51 9.71113 0.000375 + 52 9.71113 0.000375 + 53 9.71113 0.000377 + 54 9.71113 0.000377 + 55 9.71113 0.000384 + 56 9.71113 0.000384 + 57 10.44541 -0.000001 + 58 10.44541 -0.000001 + 59 10.44541 -0.000001 + 60 10.50699 -0.000024 + 61 10.50699 -0.000024 + 62 10.50699 -0.000021 + 63 10.50699 -0.000021 + 64 10.50699 -0.000023 + 65 10.50699 -0.000023 + 66 11.02668 0.000296 + 67 11.02668 0.000296 + 68 11.02668 0.000296 + 69 11.02668 0.000296 + 70 11.02668 0.000297 + 71 11.02668 0.000297 + 72 11.03600 -0.000000 + 73 11.03600 -0.000000 + 74 11.03600 -0.000000 + 75 11.03600 -0.000000 + 76 11.03600 -0.000000 + 77 11.03600 -0.000000 + 78 11.07946 -0.000003 + 79 11.07946 -0.000003 + 80 11.07946 -0.000003 + 81 11.07946 -0.000003 + 82 11.07946 -0.000003 + 83 11.07946 -0.000003 + 84 11.82431 0.000000 + 85 11.82431 0.000000 + 86 11.82431 0.000000 + 87 11.82431 0.000000 + 88 11.82431 0.000000 + 89 11.82431 0.000000 + 90 12.37751 -0.000002 + 91 12.37751 -0.000002 + 92 12.37751 -0.000002 + 93 12.37751 -0.000002 + 94 12.37751 -0.000002 + 95 12.37751 -0.000002 + 96 12.65261 0.000138 + 97 12.65261 0.000138 + 98 12.65261 0.000139 + 99 12.65261 0.000139 + 100 12.65261 0.000139 + 101 12.65261 0.000139 + 102 12.74328 0.000000 + 103 12.74328 0.000000 + 104 12.74328 0.000000 + 105 12.87981 -0.000000 + 106 12.87981 -0.000000 + 107 12.87981 -0.000000 + 108 12.87981 -0.000000 + 109 12.87981 -0.000000 + 110 12.87981 -0.000000 + 111 12.87981 -0.000000 + 112 12.87981 -0.000000 + 113 12.87981 -0.000000 + 114 12.87981 -0.000000 + 115 12.87981 -0.000000 + 116 12.87981 -0.000000 + 117 12.89991 0.000063 + 118 12.89991 0.000063 + 119 12.89991 0.000063 + 120 12.89991 0.000063 + 121 12.89991 0.000065 + 122 12.89991 0.000065 + 123 13.03853 0.000005 + 124 13.03853 0.000005 + 125 13.03853 0.000005 + 126 13.16872 -0.000000 + 127 13.16872 -0.000000 + 128 13.16872 -0.000000 + 129 13.16872 -0.000000 + 130 13.16872 -0.000000 + 131 13.16872 -0.000000 + 132 13.28099 0.000000 + 133 13.28099 0.000000 + 134 13.50920 0.000062 + 135 13.50920 0.000062 + 136 13.50920 0.000058 + 137 13.50920 0.000058 + 138 13.50920 0.000062 + 139 13.50920 0.000062 + 140 13.91723 -0.000093 + 141 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263 16.93463 0.000029 + 264 16.93463 0.000031 + 265 16.93463 0.000031 + ------------------ END --------------------- + + Positive Jij = FM coupling + Negative Jij = AFM coupling + + Signs are already flipped according to the spin directions. + Assumed magnetic order (types): 1.0 1.0 1.0 1.0 1.0 1.0 -1.0 -1.0 -1.0 + TO BE CHECKED WHEN THERE ARE SEVERAL L-ORBITALS PER SITE + + +---------------------------- END OF BRIANNA -----------------------------+ + + + TIME: DMFT: 4.316m in, 5.627m added, 9.943m total + ***main: Stop before density. + + TIME: rspt: 0.007m in, 9.936m added, 9.943m total + + Cpulog for DIAGONAL: + Total Cholesky + + .11254 .01483 + diff --git a/data/CrNiP/RSPt/Jij/out-8 b/data/CrNiP/RSPt/Jij/out-8 new file mode 100644 index 0000000..164d8c1 --- /dev/null +++ b/data/CrNiP/RSPt/Jij/out-8 @@ -0,0 +1,3165 @@ + MPI RSPT + RSPt version number: rspt.6.0102221136 + Git hash of master, current: exported + compiler flags : -O2 -ftz -xHost -Nverbose -Nmkl -Nmpi -mkl=sequential + + MPI Task Configuration + Tasks in k-point parallelization: 100 + Tasks in intra-k-point parallelization: 1 + Total MPI tasks: 100 + FFT Configuration + single-threaded FFTW3 + + + + + RSPT + OUTPUT for : + LABEL + time date host + 18.35 25 Feb 2022 n738 + +c Parameters (para.glo): + integer ncqpar, ntppar, nclpar, nlmpar, nsdpar, nthpar + > , nchpar, norpar, nrppar, nktpar, nttpar, nespar + > , ntlpar, nylpar, optpar, nptpar, ntepar + parameter ( + > ncqpar= N/A + > , ntppar= 9, nclpar= 9 + > , nlmpar= 8, nsdpar= 2 + > , nthpar= 729, nchpar= 153 + > , norpar= 96, nrppar= 543 + > , nktpar= 8000, nttpar= 0 + > , nespar= 2, ntlpar= 3 + > , nylpar= 48, optpar= 5000 + > ) + parameter (nptpar = nrppar + 100, ntepar = ntlpar * nespar) +c fix these + integer nftpar, nprpar, nkwpar, newpar, nutpar + parameter (nftpar=512, nprpar=9, nkwpar=1, newpar=1, nutpar=1) + +readin: DMFT requires that prnt(7) and prnt(8) are set to T + + ntype lm lmwp valence + 9 8 8 111.0 + warpin warpmt pmix + T T 0.050 + fulrel spipol iterations + F T 1 + control variables : + + 1 + 2 + 3 + 4 + 5 + 6 + 7 + FFTFFFTTTFFFFFFFFFFFTFTFFFFFFFFTFFFFTFFFFFFFTFFFFFFFFFFFFFFFTFFFFFTTFFFF + + Exchange-Correlation function ... + Perdew and Wang 1992 + with PBE 96 gradient corrections + + ntl . nes . . . . log(epst) + 3 1 2 1 1 0.0 0.0 -38.000 + tail ( t )**2 ( tR )**2 . ? . . . + 1 -0.2000000 -0.7142129 0.000 0 0 0 1 + 2 -1.1000000 -3.9281707 0.000 0 0 0 1 + 3 -2.0000000 -7.1421286 0.000 0 0 0 1 + + Bravais lattice basis / 1.88972598 ... R(i,j) = R_i(j) + 5.05758865624770 .000000000000010 .000000000000000 + -2.92000017213500 5.84000034427000 .000000000000000 + .000000000000000 .000000000000001 3.51400020715151 + + Reciprocal lattice basis * 1.88972598 / twopi ... G(i,j) = G_i(j) + .197722683272133 .098861341636066 -.000000000000000 + -.000000000000000 .171232866618092 -.000000000000000 + .000000000000000 .000000000000000 .284575965011286 + + unit cell volume: + 103.790632819223 * 1.88972598**3 + 24.7781883897230 * 1.88972598**3 * 4pi/3 + + Procedures: + Diagonalization ... 2 + + Brillouin zone integration ... + + Brillouin zone vectors : 1 point sets + set nkbz iwsum + 1 8000 8000 + + Integration method: + Special points with Fermi smearing ... + kT(mRy) Ecut/kT + 2.000 564.000 + Spin axis ... + x y z + 0.00000000000000 0.00000000000000 0.00000000000000 + alpha beta gamma + 0.00000000000000 0.00000000000000 0.00000000000000 + Field strength Field star Mix Ratio + 0.0000 1 0.100000 + Type Z e Sites Harmonics + 1 28.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0880900 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 2.723071117E-06 543 + G*t/2pi: 1 2 3 + 2.5000000000000E-01 0.0000000000000E+00 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 2 28.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0880900 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 2.723071117E-06 543 + G*t/2pi: 1 2 3 + -2.4999999999990E-01-2.5000000000000E-01 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 3 28.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0880900 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 2.723071117E-06 543 + G*t/2pi: 1 2 3 + 0.0000000000000E+00 2.5000000000000E-01 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 4 24.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0429577 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 3.254078661E-06 535 + G*t/2pi: 1 2 3 + -4.0800000000000E-01 0.0000000000000E+00 5.0000000000000E-01 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 5 24.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0429577 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 3.254078661E-06 535 + G*t/2pi: 1 2 3 + 4.0800000000001E-01 4.0800000000000E-01 5.0000000000000E-01 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 6 24.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0429577 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 3.254078661E-06 535 + G*t/2pi: 1 2 3 + 0.0000000000000E+00-4.0800000000000E-01 5.0000000000000E-01 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 7 15.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 1.9188321 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 4.793339148E-06 517 + G*t/2pi: 1 2 3 + 3.3333333333333E-01-3.3333333333333E-01 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + Valence levels: + e l spin n i + 1 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 8 15.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 1.9188321 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 4.793339148E-06 517 + G*t/2pi: 1 2 3 + -3.3333333333333E-01 3.3333333333333E-01 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + Valence levels: + e l spin n i + 1 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 9 15.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 1.9188321 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 4.793339148E-06 517 + G*t/2pi: 1 2 3 + 0.0000000000000E+00 0.0000000000000E+00-4.9999999999999E-01 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + Valence levels: + e l spin n i + 1 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + + Valence Basis Functions. + Bases MD EV + 96 492 278 + t a l e tail + 1 1 0 1 1 + 1 1 0 1 2 + 1 1 0 1 3 + 1 1 1 1 1 + 1 1 1 1 2 + 1 1 1 1 3 + 1 1 2 1 1 + 1 1 2 1 2 + 1 1 0 2 1 + 1 1 0 2 2 + 1 1 1 2 1 + 1 1 1 2 2 + 2 1 0 1 1 + 2 1 0 1 2 + 2 1 0 1 3 + 2 1 1 1 1 + 2 1 1 1 2 + 2 1 1 1 3 + 2 1 2 1 1 + 2 1 2 1 2 + 2 1 0 2 1 + 2 1 0 2 2 + 2 1 1 2 1 + 2 1 1 2 2 + 3 1 0 1 1 + 3 1 0 1 2 + 3 1 0 1 3 + 3 1 1 1 1 + 3 1 1 1 2 + 3 1 1 1 3 + 3 1 2 1 1 + 3 1 2 1 2 + 3 1 0 2 1 + 3 1 0 2 2 + 3 1 1 2 1 + 3 1 1 2 2 + 4 1 0 1 1 + 4 1 0 1 2 + 4 1 0 1 3 + 4 1 1 1 1 + 4 1 1 1 2 + 4 1 1 1 3 + 4 1 2 1 1 + 4 1 2 1 2 + 4 1 0 2 1 + 4 1 0 2 2 + 4 1 1 2 1 + 4 1 1 2 2 + 5 1 0 1 1 + 5 1 0 1 2 + 5 1 0 1 3 + 5 1 1 1 1 + 5 1 1 1 2 + 5 1 1 1 3 + 5 1 2 1 1 + 5 1 2 1 2 + 5 1 0 2 1 + 5 1 0 2 2 + 5 1 1 2 1 + 5 1 1 2 2 + 6 1 0 1 1 + 6 1 0 1 2 + 6 1 0 1 3 + 6 1 1 1 1 + 6 1 1 1 2 + 6 1 1 1 3 + 6 1 2 1 1 + 6 1 2 1 2 + 6 1 0 2 1 + 6 1 0 2 2 + 6 1 1 2 1 + 6 1 1 2 2 + 7 1 0 1 1 + 7 1 0 1 2 + 7 1 0 1 3 + 7 1 1 1 1 + 7 1 1 1 2 + 7 1 1 1 3 + 7 1 2 1 1 + 7 1 2 1 2 + 8 1 0 1 1 + 8 1 0 1 2 + 8 1 0 1 3 + 8 1 1 1 1 + 8 1 1 1 2 + 8 1 1 1 3 + 8 1 2 1 1 + 8 1 2 1 2 + 9 1 0 1 1 + 9 1 0 1 2 + 9 1 0 1 3 + 9 1 1 1 1 + 9 1 1 1 2 + 9 1 1 1 3 + 9 1 2 1 1 + 9 1 2 1 2 + + unit cell volume: 700.413746856760 + radius of V/N: 2.64854799 + muffin tins interstitial v(I)/vcell + 310.338418161761 390.075328694998 .556921291801504 + FT initialization done + + Shift unit cell vectors. In Wyckof coordinates, : + a dx dy dz + 1 .000000000000000 .000000000000000 .000000000000000 + 2 .000000000000000 .000000000000000 .000000000000000 + 3 .000000000000000 .000000000000000 .000000000000000 + 4 .000000000000000 .000000000000000 .000000000000000 + 5 .000000000000000 .000000000000000 .000000000000000 + 6 .000000000000000 .000000000000000 .000000000000000 + 7 .000000000000000 .000000000000000 .000000000000000 + 8 .000000000000000 .000000000000000 .000000000000000 + 9 .000000000000000 .000000000000000 .000000000000000 + + New unit cell vectors in Wyckoff coordinates: + a x y z + 1 .250000000000000 -.000000000000000 .000000000000000 + 2 -.249999999999900 -.249999999999999 -.000000000000000 + 3 -.000000000000000 .250000000000000 .000000000000000 + 4 -.408000000000000 .000000000000000 .500000000000000 + 5 .408000000000010 .408000000000000 -.500000000000000 + 6 .000000000000000 -.408000000000000 .500000000000000 + 7 .333333333333333 -.333333333333333 .000000000000000 + 8 -.333333333333333 .333333333333333 -.000000000000000 + 9 .000000000000000 .000000000000000 -.499999999999990 + Reciprocal lattice read from gvector + + Reciprocal lattice: + Group: 1 Grid(-Mi:Mi): M = ( 24, 24, 14) + stars vectors max * S_a + 69629 69629 80.434778023968 + TIME: RLGEN: 0.009m in, 0.001m added, 0.010m total + + setchi: this lattice lacks inversion symmetry + cut on interstitial potential: 0.1110223024625E-15 + TIME: SETCHI: 0.010m in, 0.000m added, 0.010m total + + Bravais lattice: + Group: 1 Grid(-Mi:Mi): M = ( 24, 24, 14) + stars vectors max / S_a + 69629 69629 176.73192687591 + TIME: BLGEN: 0.010m in, 0.000m added, 0.010m total + + Nearest neighbors: min_{b+R} |b+R-a|, |b+R-a| < 1.1 (min|R|= 6.6404975) + ta tb d/L 2S/d d(au) d(A) a b + 1 7 2.230186969 .9507597573 4.21444 2.23018 1 7 + 8 2.230186969 .9507597573 4.21444 2.23018 1 8 + 9 2.284436388 .9281816873 4.31695 2.28443 1 9 + 2 2.528794328 .8739103171 4.77872 2.52879 1 2 + 3 2.528794328 .8739103171 4.77872 2.52879 1 3 + 4 2.660108500 .8217922244 5.02687 2.66010 1 4 + 5 2.723459798 .8026762440 5.14659 2.72345 1 5 + 6 2.723459798 .8026762440 5.14659 2.72345 1 6 + 1 3.514000207 .6288956525 6.64049 3.51400 1 1 + 2 8 2.230186969 .9507597573 4.21444 2.23018 2 8 + 7 2.230186969 .9507597573 4.21444 2.23018 2 7 + 9 2.284436388 .9281816873 4.31695 2.28443 2 9 + 1 2.528794328 .8739103171 4.77872 2.52879 2 1 + 3 2.528794328 .8739103171 4.77872 2.52879 2 3 + 5 2.660108500 .8217922244 5.02687 2.66010 2 5 + 6 2.723459798 .8026762440 5.14659 2.72345 2 6 + 4 2.723459798 .8026762440 5.14659 2.72345 2 4 + 2 3.514000207 .6288956525 6.64049 3.51400 2 2 + 3 8 2.230186969 .9507597573 4.21444 2.23018 3 8 + 7 2.230186969 .9507597573 4.21444 2.23018 3 7 + 9 2.284436388 .9281816873 4.31695 2.28443 3 9 + 1 2.528794328 .8739103171 4.77872 2.52879 3 1 + 2 2.528794328 .8739103171 4.77872 2.52879 3 2 + 6 2.660108500 .8217922244 5.02687 2.66010 3 6 + 4 2.723459798 .8026762440 5.14659 2.72345 3 4 + 5 2.723459798 .8026762440 5.14659 2.72345 3 5 + 3 3.514000207 .6288956525 6.64049 3.51400 3 3 + 4 9 2.382720140 .8798721321 4.50268 2.38272 4 9 + 8 2.493562284 .8407606514 4.71214 2.49356 4 8 + 7 2.493562284 .8407606514 4.71214 2.49356 4 7 + 1 2.660108500 .8217922244 5.02687 2.66010 4 1 + 3 2.723459798 .8026762440 5.14659 2.72345 4 3 + 2 2.723459798 .8026762440 5.14659 2.72345 4 2 + 5 3.064703982 .7055081084 5.79145 3.06470 4 5 + 6 3.064703982 .7055081084 5.79145 3.06470 4 6 + 4 3.514000207 .6153026130 6.64049 3.51400 4 4 + 5 9 2.382720140 .8798721321 4.50268 2.38272 5 9 + 8 2.493562284 .8407606514 4.71214 2.49356 5 8 + 7 2.493562284 .8407606514 4.71214 2.49356 5 7 + 2 2.660108500 .8217922244 5.02687 2.66010 5 2 + 1 2.723459798 .8026762440 5.14659 2.72345 5 1 + 3 2.723459798 .8026762440 5.14659 2.72345 5 3 + 6 3.064703982 .7055081084 5.79145 3.06470 5 6 + 4 3.064703982 .7055081084 5.79145 3.06470 5 4 + 5 3.514000207 .6153026130 6.64049 3.51400 5 5 + 6 9 2.382720140 .8798721321 4.50268 2.38272 6 9 + 7 2.493562284 .8407606514 4.71214 2.49356 6 7 + 8 2.493562284 .8407606514 4.71214 2.49356 6 8 + 3 2.660108500 .8217922244 5.02687 2.66010 6 3 + 2 2.723459798 .8026762440 5.14659 2.72345 6 2 + 1 2.723459798 .8026762440 5.14659 2.72345 6 1 + 5 3.064703982 .7055081084 5.79145 3.06470 6 5 + 4 3.064703982 .7055081084 5.79145 3.06470 6 4 + 6 3.514000207 .6153026130 6.64049 3.51400 6 6 + 7 1 2.230186969 .9507597573 4.21444 2.23018 7 1 + 3 2.230186969 .9507597573 4.21444 2.23018 7 3 + 2 2.230186969 .9507597573 4.21444 2.23018 7 2 + 6 2.493562284 .8407606514 4.71214 2.49356 7 6 + 4 2.493562284 .8407606514 4.71214 2.49356 7 4 + 5 2.493562284 .8407606514 4.71214 2.49356 7 5 + 8 3.371725770 .6023041994 6.37163 3.37172 7 8 + 7 3.514000207 .5779181762 6.64049 3.51400 7 7 + 9 3.802049978 .5341341125 7.18483 3.80204 7 9 + 8 2 2.230186969 .9507597573 4.21444 2.23018 8 2 + 3 2.230186969 .9507597573 4.21444 2.23018 8 3 + 1 2.230186969 .9507597573 4.21444 2.23018 8 1 + 5 2.493562284 .8407606514 4.71214 2.49356 8 5 + 4 2.493562284 .8407606514 4.71214 2.49356 8 4 + 6 2.493562284 .8407606514 4.71214 2.49356 8 6 + 7 3.371725770 .6023041994 6.37163 3.37172 8 7 + 8 3.514000207 .5779181762 6.64049 3.51400 8 8 + 9 3.802049978 .5341341125 7.18483 3.80204 8 9 + 9 2 2.284436388 .9281816873 4.31695 2.28443 9 2 + 1 2.284436388 .9281816873 4.31695 2.28443 9 1 + 3 2.284436388 .9281816873 4.31695 2.28443 9 3 + 4 2.382720140 .8798721321 4.50268 2.38272 9 4 + 6 2.382720140 .8798721321 4.50268 2.38272 9 6 + 5 2.382720140 .8798721321 4.50268 2.38272 9 5 + 9 3.514000207 .5779181762 6.64049 3.51400 9 9 + 7 3.802049978 .5341341125 7.18483 3.80204 9 7 + 8 3.802049978 .5341341125 7.18483 3.80204 9 8 + TIME: COUNTN: 0.010m in, 0.000m added, 0.010m total + TIME: ORDINSTEP: 0.010m in, 0.001m added, 0.011m total + TIME: INIT_GAUNT: 0.011m in, 0.000m added, 0.011m total + Readpot: + 2 spins in the input potential + 81 harmonics in the input potential for type 1 + 81 harmonics in the input potential for type 2 + 81 harmonics in the input potential for type 3 + 81 harmonics in the input potential for type 4 + 81 harmonics in the input potential for type 5 + 81 harmonics in the input potential for type 6 + 81 harmonics in the input potential for type 7 + 81 harmonics in the input potential for type 8 + 81 harmonics in the input potential for type 9 + 69629 stars in the input potential + TIME: GETPOT: 0.011m in, 0.010m added, 0.021m total + TIME: GETEP: 0.021m in, 0.000m added, 0.021m total + + Muffin tin energies + + type smt nmt sws nws + 1 2.0880900 543 2.0880900 543 + spin Q xl vinf + 1 0.0000000 0.4356986 0.0644291 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222423661 .222423661 .990349978 -1.00000000 2.93980142 -6.35259542 + 3 -6.75909494 -6.75909494 -6.72950085 -6.35259542 -6.72950085 -6.35259542 + 1 4 .387727083 1.16487528 2.03762474 -1.09457862 3.82034706 -5.19611593 + 3 -3.93386935 -3.89715313 -3.82032444 -5.19611593 -3.82032444 -5.19611593 + 2 3 -.686884749 .372877254 .678881240 -1.87032269 + 3 4 -.039149148 3.85664857 4.97353047 -1.36874243 + 4 5 .170802803 6.67509346 8.08631150 -1.43227474 + 5 6 .329436669 9.92361889 11.5947857 -1.50332942 + 6 7 .466896757 13.6487755 15.5705986 -1.57431894 + 7 8 .593307714 17.8610829 20.0307118 -1.64381657 + 8 9 .713210242 22.5631595 24.9802481 -1.71150735 + spin Q xl vinf + 2 0.0000000 0.4436125 0.0977715 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222646798 .222646798 .989525914 -1.00000000 2.93774311 -6.36390698 + 3 -6.77324523 -6.77324523 -6.74381369 -6.36390698 -6.74381369 -6.36390698 + 1 4 .388214540 1.16478908 2.03698860 -1.09513299 3.82038493 -5.21037906 + 3 -3.94683690 -3.91046213 -3.83411510 -5.21037906 -3.83411510 -5.21037906 + 2 3 -.687836048 .364219188 .668947862 -1.88894404 + 3 4 -.034467315 3.85811386 4.97423248 -1.36986910 + 4 5 .176811932 6.67783693 8.08853144 -1.43308412 + 5 6 .336373204 9.92714342 11.5978892 -1.50399672 + 6 7 .474551032 13.6528881 15.5743504 -1.57489595 + 7 8 .601541586 17.8656754 20.0349836 -1.64432786 + 8 9 .721923855 22.5681605 24.9849576 -1.71196738 + + type smt nmt sws nws + 2 2.0880900 543 2.0880900 543 + spin Q xl vinf + 1 0.0000000 0.4356824 0.0644762 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222512133 .222512133 .990436162 -1.00000000 2.93988536 -6.35264229 + 3 -6.75912171 -6.75912171 -6.72952921 -6.35264229 -6.72952921 -6.35264229 + 1 4 .387808541 1.16495762 2.03770641 -1.09457882 3.82043642 -5.19617264 + 3 -3.93388351 -3.89717008 -3.82034599 -5.19617264 -3.82034599 -5.19617264 + 2 3 -.686809334 .372903813 .678891098 -1.87038278 + 3 4 -.039047952 3.85674679 4.97362498 -1.36874175 + 4 5 .170904003 6.67519574 8.08641219 -1.43227374 + 5 6 .329536903 9.92372248 11.5948885 -1.50332839 + 6 7 .466995869 13.6488795 15.5707023 -1.57431794 + 7 8 .593405751 17.8611869 20.0308157 -1.64381562 + 8 9 .713307308 22.5632634 24.9803521 -1.71150645 + spin Q xl vinf + 2 0.0000000 0.4436086 0.0978699 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222721674 .222721674 .989595260 -1.00000000 2.93780598 -6.36398810 + 3 -6.77333429 -6.77333429 -6.74390489 -6.36398810 -6.74390489 -6.36398810 + 1 4 .388282867 1.16485659 2.03705364 -1.09513470 3.82045936 -5.21047872 + 3 -3.94690926 -3.91053841 -3.83419765 -5.21047872 -3.83419765 -5.21047872 + 2 3 -.687778806 .364201864 .668908985 -1.88906311 + 3 4 -.034365802 3.85820281 4.97431505 -1.36987138 + 4 5 .176917308 6.67793395 8.08862502 -1.43308519 + 5 6 .336480217 9.92724414 11.5979876 -1.50399736 + 6 7 .474658882 13.6529911 15.5744517 -1.57489637 + 7 8 .601649903 17.8657797 20.0350868 -1.64432816 + 8 9 .722032448 22.5682659 24.9850620 -1.71196759 + + type smt nmt sws nws + 3 2.0880900 543 2.0880900 543 + spin Q xl vinf + 1 0.0000000 0.4356985 0.0644286 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222423658 .222423658 .990349976 -1.00000000 2.93980141 -6.35259539 + 3 -6.75909494 -6.75909494 -6.72950085 -6.35259539 -6.72950085 -6.35259539 + 1 4 .387727079 1.16487528 2.03762474 -1.09457862 3.82034705 -5.19611590 + 3 -3.93386935 -3.89715313 -3.82032444 -5.19611590 -3.82032444 -5.19611590 + 2 3 -.686884753 .372877254 .678881235 -1.87032264 + 3 4 -.039149154 3.85664857 4.97353046 -1.36874243 + 4 5 .170802795 6.67509345 8.08631150 -1.43227474 + 5 6 .329436659 9.92361889 11.5947857 -1.50332942 + 6 7 .466896745 13.6487755 15.5705986 -1.57431894 + 7 8 .593307700 17.8610828 20.0307118 -1.64381657 + 8 9 .713210227 22.5631595 24.9802481 -1.71150734 + spin Q xl vinf + 2 0.0000000 0.4436124 0.0977712 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222646796 .222646796 .989525913 -1.00000000 2.93774310 -6.36390696 + 3 -6.77324523 -6.77324523 -6.74381368 -6.36390696 -6.74381368 -6.36390696 + 1 4 .388214537 1.16478907 2.03698859 -1.09513298 3.82038492 -5.21037904 + 3 -3.94683690 -3.91046213 -3.83411510 -5.21037904 -3.83411510 -5.21037904 + 2 3 -.687836051 .364219188 .668947859 -1.88894401 + 3 4 -.034467320 3.85811385 4.97423248 -1.36986909 + 4 5 .176811925 6.67783693 8.08853144 -1.43308412 + 5 6 .336373196 9.92714342 11.5978892 -1.50399672 + 6 7 .474551022 13.6528881 15.5743504 -1.57489594 + 7 8 .601541574 17.8656754 20.0349836 -1.64432786 + 8 9 .721923843 22.5681605 24.9849576 -1.71196738 + + type smt nmt sws nws + 4 2.0429577 535 2.0429577 535 + spin Q xl vinf + 1 0.0000000 0.4892096 0.2370668 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .997724994 .997724994 1.85774176 -1.00000000 3.91052870 -5.15790189 + 3 -4.42953858 -4.42953858 -4.26621976 -5.15790189 -4.26621976 -5.15790189 + 1 4 1.31145283 2.06781426 2.96147310 -1.07205920 4.65333017 -4.17510073 + 3 -2.61644358 -2.45433771 -2.16675701 -4.17510073 -2.16675701 -4.17510073 + 2 3 -.830393174 .464952024 .923600241 -1.75474475 + 3 4 -.159825164 3.81400667 4.94971278 -1.39442360 + 4 5 .096562531 6.80235450 8.25447571 -1.44890267 + 5 6 .285230096 10.2222624 11.9507881 -1.51608119 + 6 7 .444986171 14.1322872 16.1255971 -1.58477214 + 7 8 .589152457 18.5468952 20.8010496 -1.65269536 + 8 9 .723834919 23.4703847 25.9844733 -1.71921942 + spin Q xl vinf + 2 0.0000000 0.5009011 0.1123147 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .845737820 .845737820 1.70612043 -1.00000000 3.75956390 -5.16473321 + 3 -4.60294217 -4.60294217 -4.44154191 -5.16473321 -4.44154191 -5.16473321 + 1 4 1.15453460 1.91303399 2.80793334 -1.07188280 4.50311517 -4.18285368 + 3 -2.78407701 -2.62419830 -2.34007426 -4.18285368 -2.34007426 -4.18285368 + 2 3 -.983956220 .301032883 .754163595 -1.75936137 + 3 4 -.307836794 3.66557467 4.79916225 -1.39336601 + 4 5 -.052180352 6.65600249 8.10711245 -1.44785182 + 5 6 .135182512 10.0766333 11.8046976 -1.51508054 + 6 7 .293551558 13.9868604 15.9800631 -1.58382800 + 7 8 .436402463 18.4013930 20.6556904 -1.65180864 + 8 9 .569893938 23.3246421 25.8390577 -1.71838886 + + type smt nmt sws nws + 5 2.0429577 535 2.0429577 535 + spin Q xl vinf + 1 0.0000000 0.4893231 0.2372634 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .997541815 .997541815 1.85755919 -1.00000000 3.91034534 -5.15786347 + 3 -4.42962481 -4.42962481 -4.26629618 -5.15786347 -4.26629618 -5.15786347 + 1 4 1.31129304 2.06764648 2.96130184 -1.07205960 4.65314523 -4.17505647 + 3 -2.61655912 -2.45444188 -2.16684375 -4.17505647 -2.16684375 -4.17505647 + 2 3 -.830582532 .464810296 .923483483 -1.75472324 + 3 4 -.160043468 3.81379817 4.94951487 -1.39442787 + 4 5 .096342568 6.80213714 8.25426559 -1.44890687 + 5 6 .285011275 10.2220410 11.9505724 -1.51608522 + 6 7 .444769535 14.1320635 16.1253782 -1.58477599 + 7 8 .588938441 18.5466701 20.8008286 -1.65269905 + 8 9 .723623676 23.4701588 25.9842509 -1.71922296 + spin Q xl vinf + 2 0.0000000 0.5009062 0.1121560 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .845572564 .845572564 1.70595467 -1.00000000 3.75938852 -5.16467915 + 3 -4.60301855 -4.60301855 -4.44160913 -5.16467915 -4.44160913 -5.16467915 + 1 4 1.15439279 1.91288404 2.80777847 -1.07188237 4.50293650 -4.18278896 + 3 -2.78418147 -2.62429217 -2.34015227 -4.18278896 -2.34015227 -4.18278896 + 2 3 -.984128906 .300903935 .754054902 -1.75932154 + 3 4 -.308034206 3.66538324 4.79897698 -1.39336698 + 4 5 -.052378329 6.65580433 8.10691736 -1.44785328 + 5 6 .134985756 10.0764327 11.8044988 -1.51508206 + 6 7 .293356450 13.9866586 15.9798624 -1.58382949 + 7 8 .436209053 18.4011909 20.6554889 -1.65181008 + 8 9 .569702142 23.3244399 25.8388559 -1.71839022 + + type smt nmt sws nws + 6 2.0429577 535 2.0429577 535 + spin Q xl vinf + 1 0.0000000 0.4892096 0.2370668 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .997724992 .997724992 1.85774176 -1.00000000 3.91052870 -5.15790189 + 3 -4.42953858 -4.42953858 -4.26621976 -5.15790189 -4.26621976 -5.15790189 + 1 4 1.31145283 2.06781426 2.96147310 -1.07205920 4.65333016 -4.17510073 + 3 -2.61644358 -2.45433771 -2.16675701 -4.17510073 -2.16675701 -4.17510073 + 2 3 -.830393176 .464952023 .923600241 -1.75474474 + 3 4 -.159825167 3.81400667 4.94971278 -1.39442360 + 4 5 .096562527 6.80235450 8.25447571 -1.44890267 + 5 6 .285230092 10.2222624 11.9507881 -1.51608119 + 6 7 .444986167 14.1322872 16.1255971 -1.58477214 + 7 8 .589152452 18.5468952 20.8010496 -1.65269536 + 8 9 .723834914 23.4703847 25.9844733 -1.71921942 + spin Q xl vinf + 2 0.0000000 0.5009011 0.1123147 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .845737820 .845737820 1.70612043 -1.00000000 3.75956390 -5.16473321 + 3 -4.60294217 -4.60294217 -4.44154191 -5.16473321 -4.44154191 -5.16473321 + 1 4 1.15453460 1.91303399 2.80793334 -1.07188280 4.50311517 -4.18285368 + 3 -2.78407701 -2.62419830 -2.34007426 -4.18285368 -2.34007426 -4.18285368 + 2 3 -.983956221 .301032882 .754163594 -1.75936137 + 3 4 -.307836795 3.66557467 4.79916225 -1.39336601 + 4 5 -.052180353 6.65600249 8.10711245 -1.44785182 + 5 6 .135182511 10.0766333 11.8046976 -1.51508054 + 6 7 .293551557 13.9868604 15.9800631 -1.58382800 + 7 8 .436402462 18.4013930 20.6556904 -1.65180864 + 8 9 .569893937 23.3246421 25.8390577 -1.71838886 + + type smt nmt sws nws + 7 1.9188321 517 1.9188321 517 + spin Q xl vinf + 1 0.0000000 0.6309522 0.1836265 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 3 -.985298106 -.985298106 -.238431901 -1.00000000 + 1 3 -.890211711 -.084750871 .807528679 -1.16535360 + 2 3 -.913298442 1.27347131 2.24144753 -1.33403258 + 3 4 -.517466666 4.14277379 5.51099641 -1.36890816 + 4 5 -.274228534 7.42480234 9.11066605 -1.43769776 + 5 6 -.079974965 11.2574145 13.2421248 -1.50944411 + 6 7 .090638803 15.6647544 17.9423613 -1.58033423 + 7 8 .247729118 20.6527501 23.2217558 -1.64952516 + 8 9 .396288411 26.2222630 29.0831221 -1.71685893 + spin Q xl vinf + 2 0.0000000 0.6300900 0.1950958 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 3 -.970192990 -.970192990 -.223792722 -1.00000000 + 1 3 -.874760111 -.069583266 .822171796 -1.16534640 + 2 3 -.897586592 1.28821089 2.25522230 -1.33413068 + 3 4 -.501363830 4.15897098 5.52694047 -1.36880630 + 4 5 -.258292657 7.44131993 9.12716697 -1.43757835 + 5 6 -.064252511 11.2739662 13.2587600 -1.50932990 + 6 7 .106178497 15.6812355 17.9589678 -1.58023066 + 7 8 .263124640 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in, 0.001m added, 0.027m total + + splitting parameters for structure functions. + nstgm gcut nstrm rcut lmx t2 eta + 440 3.3290908 440 29.2054763 10 -0.2000000 0.2188720 + -1.1000000 0.2147439 + -2.0000000 0.2133636 + EIGEN: Allocating arrays for the diagonalization. + EIGEN: Starting the k-point loop. + TIME: EIGEN: 0.027m in, 4.186m added, 4.212m total + + Cpulog for EIGEN: + FC+VI FC junk STRC O+T Int + 1.9231 .00116 .12213 .03007 + O+H Mt Diag + 1.9040 .11688 .02145 + + Electron entropy + T = 315.786772 K + S/k = .618913322 + N = 110.999999 + + Eigenvalue sum: -138.505132477504 + fermi energy = 8.9821521952892E-01 + D(ef) = 9.2405419213911E+01 + eigenvalues within 1127.99999 mRy of E Fermi ...496150 + + TIME: FERMI: 4.212m in, 0.010m added, 4.222m total + TIME: EIGEN0: 0.027m in, 4.196m added, 4.222m total + + + +---------------------------- BRIANNA --------------------------------+ + + *********************************************** + Initialization of the DMFT code + *********************************************** + + Readin: Setting the temperature to 2.000000000000000E-003 + Readin: Info: Since nmats_tail < 1 the dynamical part of the asymptotics can not be calculated. + Readin: The self-energies should be converged and checked before the Jij calcul + ation. + Readin: Skipping the DMFT loop (maxiter = 0, maxsolveriter = 0) + + *********************************************** + Formated and processed input data + *********************************************** + matsubara + 1200 60 60 0 ! nmats nmats_head nmats_log nmats_tail + + energymesh + 1001 -1.00 1.00 0.010 ! nemesh emin emax eim + + inputoutput + F F ! readsig csc + + convergency + 1.00E-06 1.00E-04 0 0 ! ndelta sigma_acc maxiter maxsolveriter + + projection + 1 ! basis_type + + verbose + UppASD + + mixing + 3 0.15000 0.01000 ! mix_method max_slope sigdiff_factor + + cluster + 9 ! ntot [eV] [UJ] [Cf] + 1 2 1 1 0 ! id + 2 2 1 1 0 ! id + 3 2 1 1 0 ! id + 4 2 1 1 0 ! id + 5 2 1 1 0 ! id + 6 2 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0.00000665219 -0.00002923548 0.00006071257 -0.00003409148 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00000000000 -0.00000000041 0.00000000000 + 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00007120183 0.00005771455 -0.00000000000 0.00005771455 -0.00007120183 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00007118929 0.00005770840 -0.00000000000 0.00005770840 0.00007118929 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00000000036 -0.00011543023 0.00000000000 -0.00011543023 0.00000000036 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000561905 -0.00000699564 -0.00000000000 -0.00000699564 -0.00000561905 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00008055955 0.00000000000 -0.00000000000 0.00000000000 0.00008055955 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00000000010 0.00001399147 -0.00000000000 0.00001399147 0.00000000010 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000469485 -0.00003458688 -0.00000000000 -0.00003458688 -0.00000469485 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00000169461 0.00000939760 -0.00000000000 0.00000939760 0.00000169461 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000040 0.00000000000 0.00000000000 0.00000000000 -0.00000000040 + 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00009640046 -0.00020533559 -0.00007408958 0.00000000053 0.00006178796 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00009638862 0.00020530143 -0.00007407922 -0.00000000000 0.00006177644 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00009640046 -0.00000000087 0.00014817982 -0.00000000053 -0.00012357743 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00001200321 -0.00000935737 0.00001136847 0.00000000021 -0.00000301646 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00000000000 0.00003656291 -0.00000000000 -0.00000000000 -0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00001200321 -0.00000000048 -0.00002273583 -0.00000000021 0.00000603336 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00003409148 -0.00003483766 0.00002583871 0.00000665219 0.00001451678 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00003409148 -0.00006071257 -0.00002923548 -0.00000665219 -0.00001390807 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000041 -0.00000000000 0.00000000000 0.00000000000 + 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00004281955 0.00012164994 0.00003521192 -0.00002893510 -0.00000000011 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00004281194 0.00012163182 -0.00003520560 -0.00002893569 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00000000015 0.00012164994 -0.00000000004 0.00005787124 0.00000000011 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000365769 0.00000600575 0.00001499950 0.00000509905 0.00000000019 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00015860542 0.00000000000 -0.00009340528 -0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000005 0.00000600575 0.00000000019 -0.00001019782 -0.00000000019 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00005176841 -0.00001742031 -0.00001520991 -0.00003560714 0.00000148237 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00005227173 -0.00001742031 -0.00002038461 0.00005939582 -0.00000148237 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000040 -0.00000000000 0.00000000040 -0.00000000000 0.00000000000 + + *********************************************** + ID 0102010100-obs Spherically averaged Coloumb parameters + *********************************************** + + Setting sigma=0! + Jij: The chemical potential is taken from the LDA calculation. + + Index of cluster, used for the Jij projection: 1 + + Start calculating Lichtenstein's formula. + + INFO: Localised basis will be constructed using projections of BRIANNA + You have chosen MTH projection + + The following chemical potential will be used: 0.898215 + + List of neighbours will be generated automatically + Radius of cluster to look for neighbours [in a] : 9.0000 + Maximal translations in each direction 3 3 4 + Total number of generated neighbours: 265 + INFO: UppASD outfile (jfile) will be produced + Number of generated inequivalent neighbours: 265 + + + ----- Exchange parameters: initialisation ----- + Structural information: + Central 8 (type 8) at -3.18582 5.51800 0.00000 + Neighbor 2 (type 2) at -2.38936 9.65650 0.00000 ; dist: 4.2144 a.u. (d/a= 2.2302 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 2.75900 0.00000 ; dist: 4.2144 a.u. (d/a= 2.2302 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 4.13850 0.00000 ; dist: 4.2144 a.u. (d/a= 2.2302 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 7.76934 -3.32025 ; dist: 4.7121 a.u. (d/a= 2.4936 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 7.76934 3.32025 ; dist: 4.7121 a.u. (d/a= 2.4936 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 2.25134 3.32025 ; dist: 4.7121 a.u. (d/a= 2.4936 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 2.25134 -3.32025 ; dist: 4.7121 a.u. (d/a= 2.4936 )[ 1 ] + Neighbor 6 (type 6) at 0.00000 6.53331 -3.32025 ; dist: 4.7121 a.u. (d/a= 2.4936 )[ 1 ] + Neighbor 6 (type 6) at 0.00000 6.53331 3.32025 ; dist: 4.7121 a.u. (d/a= 2.4936 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 5.51800 0.00000 ; dist: 6.3716 a.u. (d/a= 3.3717 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -0.00000 -0.00000 ; dist: 6.3716 a.u. (d/a= 3.3717 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 11.03600 0.00000 ; dist: 6.3716 a.u. (d/a= 3.3717 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 5.51800 -6.64050 ; dist: 6.6405 a.u. (d/a= 3.5140 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 5.51800 6.64050 ; dist: 6.6405 a.u. (d/a= 3.5140 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 8.27700 0.00000 ; dist: 6.9433 a.u. (d/a= 3.6743 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 9.65650 0.00000 ; dist: 6.9433 a.u. (d/a= 3.6743 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -1.37950 -0.00000 ; dist: 6.9433 a.u. (d/a= 3.6743 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 0.00000 -3.32025 ; dist: 7.1848 a.u. (d/a= 3.8020 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 11.03600 -3.32025 ; dist: 7.1848 a.u. (d/a= 3.8020 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 5.51800 -3.32025 ; dist: 7.1848 a.u. (d/a= 3.8020 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 0.00000 3.32025 ; dist: 7.1848 a.u. (d/a= 3.8020 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 5.51800 3.32025 ; dist: 7.1848 a.u. (d/a= 3.8020 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 11.03600 3.32025 ; dist: 7.1848 a.u. (d/a= 3.8020 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 9.65650 -6.64050 ; dist: 7.8650 a.u. (d/a= 4.1620 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 9.65650 6.64050 ; dist: 7.8650 a.u. (d/a= 4.1620 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 2.75900 -6.64050 ; dist: 7.8650 a.u. (d/a= 4.1620 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 2.75900 6.64050 ; dist: 7.8650 a.u. (d/a= 4.1620 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 4.13850 6.64050 ; dist: 7.8650 a.u. (d/a= 4.1620 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 4.13850 -6.64050 ; dist: 7.8650 a.u. (d/a= 4.1620 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 13.28734 -3.32025 ; dist: 8.4792 a.u. (d/a= 4.4870 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 13.28734 3.32025 ; dist: 8.4792 a.u. (d/a= 4.4870 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 1.01531 3.32025 ; dist: 8.4792 a.u. (d/a= 4.4870 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 1.01531 -3.32025 ; dist: 8.4792 a.u. (d/a= 4.4870 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 2.25134 -3.32025 ; dist: 8.4792 a.u. (d/a= 4.4870 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 2.25134 3.32025 ; dist: 8.4792 a.u. (d/a= 4.4870 )[ 1 ] + Neighbor 2 (type 2) at -11.94682 4.13850 -0.00000 ; dist: 8.8689 a.u. (d/a= 4.6932 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -1.37950 0.00000 ; dist: 8.8689 a.u. (d/a= 4.6932 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 13.79500 0.00000 ; dist: 8.8689 a.u. (d/a= 4.6932 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -0.00000 6.64050 ; dist: 9.2029 a.u. (d/a= 4.8700 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 5.51800 -6.64050 ; dist: 9.2029 a.u. (d/a= 4.8700 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 5.51800 6.64050 ; dist: 9.2029 a.u. (d/a= 4.8700 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -0.00000 -6.64050 ; dist: 9.2029 a.u. (d/a= 4.8700 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 11.03600 -6.64050 ; dist: 9.2029 a.u. (d/a= 4.8700 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 11.03600 6.64050 ; dist: 9.2029 a.u. (d/a= 4.8700 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 8.27700 -6.64050 ; dist: 9.6076 a.u. (d/a= 5.0841 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 8.27700 6.64050 ; dist: 9.6076 a.u. (d/a= 5.0841 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 9.65650 -6.64050 ; dist: 9.6076 a.u. (d/a= 5.0841 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 9.65650 6.64050 ; dist: 9.6076 a.u. (d/a= 5.0841 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -1.37950 6.64050 ; dist: 9.6076 a.u. (d/a= 5.0841 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -1.37950 -6.64050 ; dist: 9.6076 a.u. (d/a= 5.0841 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 12.05131 -3.32025 ; dist: 9.7111 a.u. (d/a= 5.1389 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 12.05131 3.32025 ; dist: 9.7111 a.u. (d/a= 5.1389 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 7.76934 -3.32025 ; dist: 9.7111 a.u. (d/a= 5.1389 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 7.76934 3.32025 ; dist: 9.7111 a.u. (d/a= 5.1389 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 -3.26666 3.32025 ; dist: 9.7111 a.u. (d/a= 5.1389 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 -3.26666 -3.32025 ; dist: 9.7111 a.u. (d/a= 5.1389 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 15.17450 0.00000 ; dist: 10.4454 a.u. (d/a= 5.5275 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 -2.75900 -0.00000 ; dist: 10.4454 a.u. (d/a= 5.5275 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 4.13850 0.00000 ; dist: 10.4454 a.u. (d/a= 5.5275 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 7.76934 -9.96075 ; dist: 10.5070 a.u. (d/a= 5.5601 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 7.76934 9.96075 ; dist: 10.5070 a.u. (d/a= 5.5601 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 2.25134 -9.96075 ; dist: 10.5070 a.u. (d/a= 5.5601 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 2.25134 9.96075 ; dist: 10.5070 a.u. (d/a= 5.5601 )[ 1 ] + Neighbor 6 (type 6) at 0.00000 6.53331 -9.96075 ; dist: 10.5070 a.u. (d/a= 5.5601 )[ 1 ] + Neighbor 6 (type 6) at 0.00000 6.53331 9.96075 ; dist: 10.5070 a.u. (d/a= 5.5601 )[ 1 ] + Neighbor 6 (type 6) at -0.00000 -4.50269 -3.32025 ; dist: 11.0267 a.u. (d/a= 5.8351 )[ 1 ] + Neighbor 6 (type 6) at -0.00000 -4.50269 3.32025 ; dist: 11.0267 a.u. (d/a= 5.8351 )[ 1 ] + Neighbor 4 (type 4) at -13.45690 7.76934 3.32025 ; dist: 11.0267 a.u. (d/a= 5.8351 )[ 1 ] + Neighbor 4 (type 4) at -13.45690 7.76934 -3.32025 ; dist: 11.0267 a.u. (d/a= 5.8351 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 13.28734 -3.32025 ; dist: 11.0267 a.u. (d/a= 5.8351 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 13.28734 3.32025 ; dist: 11.0267 a.u. (d/a= 5.8351 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 -5.51800 -0.00000 ; dist: 11.0360 a.u. (d/a= 5.8400 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 16.55400 0.00000 ; dist: 11.0360 a.u. (d/a= 5.8400 )[ 1 ] + Neighbor 8 (type 8) at -12.74328 11.03600 0.00000 ; dist: 11.0360 a.u. (d/a= 5.8400 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 0.00000 0.00000 ; dist: 11.0360 a.u. (d/a= 5.8400 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 11.03600 0.00000 ; dist: 11.0360 a.u. (d/a= 5.8400 )[ 1 ] + Neighbor 8 (type 8) at -12.74328 -0.00000 -0.00000 ; dist: 11.0360 a.u. (d/a= 5.8400 )[ 1 ] + Neighbor 2 (type 2) at -11.94682 4.13850 6.64050 ; dist: 11.0795 a.u. (d/a= 5.8630 )[ 1 ] + Neighbor 2 (type 2) at -11.94682 4.13850 -6.64050 ; dist: 11.0795 a.u. (d/a= 5.8630 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -1.37950 6.64050 ; dist: 11.0795 a.u. (d/a= 5.8630 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -1.37950 -6.64050 ; dist: 11.0795 a.u. (d/a= 5.8630 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 13.79500 -6.64050 ; dist: 11.0795 a.u. (d/a= 5.8630 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 13.79500 6.64050 ; dist: 11.0795 a.u. (d/a= 5.8630 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 0.00000 -9.96075 ; dist: 11.8243 a.u. (d/a= 6.2572 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 11.03600 -9.96075 ; dist: 11.8243 a.u. (d/a= 6.2572 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 5.51800 -9.96075 ; dist: 11.8243 a.u. (d/a= 6.2572 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 0.00000 9.96075 ; dist: 11.8243 a.u. (d/a= 6.2572 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 11.03600 9.96075 ; dist: 11.8243 a.u. (d/a= 6.2572 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 5.51800 9.96075 ; dist: 11.8243 a.u. (d/a= 6.2572 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 15.17450 -6.64050 ; dist: 12.3775 a.u. (d/a= 6.5499 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 15.17450 6.64050 ; dist: 12.3775 a.u. (d/a= 6.5499 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 -2.75900 6.64050 ; dist: 12.3775 a.u. (d/a= 6.5499 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 -2.75900 -6.64050 ; dist: 12.3775 a.u. (d/a= 6.5499 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 4.13850 -6.64050 ; dist: 12.3775 a.u. (d/a= 6.5499 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 4.13850 6.64050 ; dist: 12.3775 a.u. (d/a= 6.5499 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 13.28734 -9.96075 ; dist: 12.6526 a.u. (d/a= 6.6955 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 13.28734 9.96075 ; dist: 12.6526 a.u. (d/a= 6.6955 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 1.01531 9.96075 ; dist: 12.6526 a.u. (d/a= 6.6955 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 1.01531 -9.96075 ; dist: 12.6526 a.u. (d/a= 6.6955 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 2.25134 -9.96075 ; dist: 12.6526 a.u. (d/a= 6.6955 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 2.25134 9.96075 ; dist: 12.6526 a.u. (d/a= 6.6955 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 -5.51800 -0.00000 ; dist: 12.7433 a.u. (d/a= 6.7435 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 16.55400 0.00000 ; dist: 12.7433 a.u. (d/a= 6.7435 )[ 1 ] + Neighbor 7 (type 7) at -15.92909 5.51800 -0.00000 ; dist: 12.7433 a.u. (d/a= 6.7435 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 -5.51800 6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 16.55400 -6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 8 (type 8) at -12.74328 11.03600 -6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 8 (type 8) at -12.74328 11.03600 6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 -5.51800 -6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 16.55400 6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 0.00000 -6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 0.00000 6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 11.03600 -6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 8 (type 8) at -12.74328 -0.00000 -6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 8 (type 8) at -12.74328 -0.00000 6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 11.03600 6.64050 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 5 (type 5) at -15.21547 2.25134 3.32025 ; dist: 12.8999 a.u. (d/a= 6.8263 )[ 1 ] + Neighbor 5 (type 5) at -15.21547 2.25134 -3.32025 ; dist: 12.8999 a.u. (d/a= 6.8263 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -3.26666 -3.32025 ; dist: 12.8999 a.u. (d/a= 6.8263 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -3.26666 3.32025 ; dist: 12.8999 a.u. (d/a= 6.8263 )[ 1 ] + Neighbor 6 (type 6) at 0.00000 17.56931 -3.32025 ; dist: 12.8999 a.u. (d/a= 6.8263 )[ 1 ] + Neighbor 6 (type 6) at 0.00000 17.56931 3.32025 ; dist: 12.8999 a.u. (d/a= 6.8263 )[ 1 ] + Neighbor 2 (type 2) at -11.94682 15.17450 0.00000 ; dist: 13.0385 a.u. (d/a= 6.8997 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 -6.89750 -0.00000 ; dist: 13.0385 a.u. (d/a= 6.8997 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 8.27700 0.00000 ; dist: 13.0385 a.u. (d/a= 6.8997 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 16.55400 -3.32025 ; dist: 13.1687 a.u. (d/a= 6.9686 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 -5.51800 -3.32025 ; dist: 13.1687 a.u. (d/a= 6.9686 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 5.51800 -3.32025 ; dist: 13.1687 a.u. (d/a= 6.9686 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 16.55400 3.32025 ; dist: 13.1687 a.u. (d/a= 6.9686 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 -5.51800 3.32025 ; dist: 13.1687 a.u. (d/a= 6.9686 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 5.51800 3.32025 ; dist: 13.1687 a.u. (d/a= 6.9686 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 5.51800 -13.28099 ; dist: 13.2810 a.u. (d/a= 7.0280 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 5.51800 13.28099 ; dist: 13.2810 a.u. (d/a= 7.0280 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 12.05131 -9.96075 ; dist: 13.5092 a.u. (d/a= 7.1488 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 12.05131 9.96075 ; dist: 13.5092 a.u. (d/a= 7.1488 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 7.76934 -9.96075 ; dist: 13.5092 a.u. (d/a= 7.1488 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 7.76934 9.96075 ; dist: 13.5092 a.u. (d/a= 7.1488 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 -3.26666 9.96075 ; dist: 13.5092 a.u. (d/a= 7.1488 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 -3.26666 -9.96075 ; dist: 13.5092 a.u. (d/a= 7.1488 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 18.80534 -3.32025 ; dist: 13.9172 a.u. (d/a= 7.3647 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 18.80534 3.32025 ; dist: 13.9172 a.u. (d/a= 7.3647 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 1.01531 -3.32025 ; dist: 13.9172 a.u. (d/a= 7.3647 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 1.01531 3.32025 ; dist: 13.9172 a.u. (d/a= 7.3647 )[ 1 ] + Neighbor 4 (type 4) at -13.45690 -3.26666 3.32025 ; dist: 13.9172 a.u. (d/a= 7.3647 )[ 1 ] + Neighbor 4 (type 4) at -13.45690 -3.26666 -3.32025 ; dist: 13.9172 a.u. (d/a= 7.3647 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 9.65650 -13.28099 ; dist: 13.9336 a.u. (d/a= 7.3734 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 9.65650 13.28099 ; dist: 13.9336 a.u. (d/a= 7.3734 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 2.75900 -13.28099 ; dist: 13.9336 a.u. (d/a= 7.3734 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 2.75900 13.28099 ; dist: 13.9336 a.u. (d/a= 7.3734 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 4.13850 -13.28099 ; dist: 13.9336 a.u. (d/a= 7.3734 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 4.13850 13.28099 ; dist: 13.9336 a.u. (d/a= 7.3734 )[ 1 ] + Neighbor 3 (type 3) at -0.00000 -8.27700 -0.00000 ; dist: 14.1581 a.u. (d/a= 7.4921 )[ 1 ] + Neighbor 1 (type 1) at -16.72555 9.65650 0.00000 ; dist: 14.1581 a.u. (d/a= 7.4921 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 15.17450 0.00000 ; dist: 14.1581 a.u. (d/a= 7.4921 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 -5.51800 6.64050 ; dist: 14.3697 a.u. (d/a= 7.6041 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 -5.51800 -6.64050 ; dist: 14.3697 a.u. (d/a= 7.6041 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 16.55400 -6.64050 ; dist: 14.3697 a.u. (d/a= 7.6041 )[ 1 ] + Neighbor 7 (type 7) at -15.92909 5.51800 6.64050 ; dist: 14.3697 a.u. (d/a= 7.6041 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 16.55400 6.64050 ; dist: 14.3697 a.u. (d/a= 7.6041 )[ 1 ] + Neighbor 7 (type 7) at -15.92909 5.51800 -6.64050 ; dist: 14.3697 a.u. (d/a= 7.6041 )[ 1 ] + Neighbor 6 (type 6) at -0.00000 -4.50269 9.96075 ; dist: 14.4838 a.u. (d/a= 7.6645 )[ 1 ] + Neighbor 6 (type 6) at -0.00000 -4.50269 -9.96075 ; dist: 14.4838 a.u. (d/a= 7.6645 )[ 1 ] + Neighbor 4 (type 4) at -13.45690 7.76934 -9.96075 ; dist: 14.4838 a.u. (d/a= 7.6645 )[ 1 ] + Neighbor 4 (type 4) at -13.45690 7.76934 9.96075 ; dist: 14.4838 a.u. (d/a= 7.6645 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 13.28734 -9.96075 ; dist: 14.4838 a.u. (d/a= 7.6645 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 13.28734 9.96075 ; dist: 14.4838 a.u. (d/a= 7.6645 )[ 1 ] + Neighbor 2 (type 2) at -11.94682 15.17450 -6.64050 ; dist: 14.6321 a.u. (d/a= 7.7430 )[ 1 ] + Neighbor 2 (type 2) at -11.94682 15.17450 6.64050 ; dist: 14.6321 a.u. (d/a= 7.7430 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 -6.89750 6.64050 ; dist: 14.6321 a.u. (d/a= 7.7430 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 -6.89750 -6.64050 ; dist: 14.6321 a.u. (d/a= 7.7430 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 8.27700 -6.64050 ; dist: 14.6321 a.u. (d/a= 7.7430 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 8.27700 6.64050 ; dist: 14.6321 a.u. (d/a= 7.7430 )[ 1 ] + Neighbor 5 (type 5) at -15.21547 13.28734 -3.32025 ; dist: 14.7003 a.u. (d/a= 7.7791 )[ 1 ] + Neighbor 5 (type 5) at -15.21547 13.28734 3.32025 ; dist: 14.7003 a.u. (d/a= 7.7791 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 -8.78466 -3.32025 ; dist: 14.7003 a.u. (d/a= 7.7791 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 -8.78466 3.32025 ; dist: 14.7003 a.u. (d/a= 7.7791 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 12.05131 -3.32025 ; dist: 14.7003 a.u. (d/a= 7.7791 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 12.05131 3.32025 ; dist: 14.7003 a.u. (d/a= 7.7791 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 5.51800 -13.28099 ; dist: 14.7303 a.u. (d/a= 7.7950 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -0.00000 -13.28099 ; dist: 14.7303 a.u. (d/a= 7.7950 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -0.00000 13.28099 ; dist: 14.7303 a.u. (d/a= 7.7950 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 11.03600 -13.28099 ; dist: 14.7303 a.u. (d/a= 7.7950 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 5.51800 13.28099 ; dist: 14.7303 a.u. (d/a= 7.7950 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 11.03600 13.28099 ; dist: 14.7303 a.u. (d/a= 7.7950 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 8.27700 -13.28099 ; dist: 14.9865 a.u. (d/a= 7.9305 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 8.27700 13.28099 ; dist: 14.9865 a.u. (d/a= 7.9305 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 9.65650 -13.28099 ; dist: 14.9865 a.u. (d/a= 7.9305 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 9.65650 13.28099 ; dist: 14.9865 a.u. (d/a= 7.9305 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -1.37950 -13.28099 ; dist: 14.9865 a.u. (d/a= 7.9305 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -1.37950 13.28099 ; dist: 14.9865 a.u. (d/a= 7.9305 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 20.69250 0.00000 ; dist: 15.1954 a.u. (d/a= 8.0411 )[ 1 ] + Neighbor 2 (type 2) at -11.94682 -6.89750 -0.00000 ; dist: 15.1954 a.u. (d/a= 8.0411 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 19.31300 0.00000 ; dist: 15.1954 a.u. (d/a= 8.0411 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 -2.75900 0.00000 ; dist: 15.1954 a.u. (d/a= 8.0411 )[ 1 ] + Neighbor 1 (type 1) at 11.94682 4.13850 0.00000 ; dist: 15.1954 a.u. (d/a= 8.0411 )[ 1 ] + Neighbor 1 (type 1) at -16.72555 -1.37950 -0.00000 ; dist: 15.1954 a.u. (d/a= 8.0411 )[ 1 ] + Neighbor 3 (type 3) at -0.00000 -8.27700 6.64050 ; dist: 15.6380 a.u. (d/a= 8.2753 )[ 1 ] + Neighbor 3 (type 3) at -0.00000 -8.27700 -6.64050 ; dist: 15.6380 a.u. (d/a= 8.2753 )[ 1 ] + Neighbor 1 (type 1) at -16.72555 9.65650 6.64050 ; dist: 15.6380 a.u. (d/a= 8.2753 )[ 1 ] + Neighbor 1 (type 1) at -16.72555 9.65650 -6.64050 ; dist: 15.6380 a.u. (d/a= 8.2753 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 15.17450 -6.64050 ; dist: 15.6380 a.u. (d/a= 8.2753 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 15.17450 6.64050 ; dist: 15.6380 a.u. (d/a= 8.2753 )[ 1 ] + Neighbor 5 (type 5) at -15.21547 2.25134 -9.96075 ; dist: 15.9562 a.u. (d/a= 8.4437 )[ 1 ] + Neighbor 5 (type 5) at -15.21547 2.25134 9.96075 ; dist: 15.9562 a.u. (d/a= 8.4437 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -3.26666 -9.96075 ; dist: 15.9562 a.u. (d/a= 8.4437 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -3.26666 9.96075 ; dist: 15.9562 a.u. (d/a= 8.4437 )[ 1 ] + Neighbor 6 (type 6) at 0.00000 17.56931 -9.96075 ; dist: 15.9562 a.u. (d/a= 8.4437 )[ 1 ] + Neighbor 6 (type 6) at 0.00000 17.56931 9.96075 ; dist: 15.9562 a.u. (d/a= 8.4437 )[ 1 ] + Neighbor 2 (type 2) at -11.94682 4.13850 -13.28099 ; dist: 15.9701 a.u. (d/a= 8.4510 )[ 1 ] + Neighbor 2 (type 2) at -11.94682 4.13850 13.28099 ; dist: 15.9701 a.u. (d/a= 8.4510 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -1.37950 -13.28099 ; dist: 15.9701 a.u. (d/a= 8.4510 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -1.37950 13.28099 ; dist: 15.9701 a.u. (d/a= 8.4510 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 13.79500 -13.28099 ; dist: 15.9701 a.u. (d/a= 8.4510 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 13.79500 13.28099 ; dist: 15.9701 a.u. (d/a= 8.4510 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 20.69250 0.00000 ; dist: 16.1663 a.u. (d/a= 8.5548 )[ 1 ] + Neighbor 3 (type 3) at -19.11491 2.75900 -0.00000 ; dist: 16.1663 a.u. (d/a= 8.5548 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 -6.89750 -0.00000 ; dist: 16.1663 a.u. (d/a= 8.5548 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 16.55400 -9.96075 ; dist: 16.1743 a.u. (d/a= 8.5591 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 -5.51800 -9.96075 ; dist: 16.1743 a.u. (d/a= 8.5591 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 5.51800 -9.96075 ; dist: 16.1743 a.u. (d/a= 8.5591 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 16.55400 9.96075 ; dist: 16.1743 a.u. (d/a= 8.5591 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 -5.51800 9.96075 ; dist: 16.1743 a.u. (d/a= 8.5591 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 5.51800 9.96075 ; dist: 16.1743 a.u. (d/a= 8.5591 )[ 1 ] + Neighbor 6 (type 6) at -19.11491 6.53331 -3.32025 ; dist: 16.3031 a.u. (d/a= 8.6272 )[ 1 ] + Neighbor 6 (type 6) at -19.11491 6.53331 3.32025 ; dist: 16.3031 a.u. (d/a= 8.6272 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 18.80534 -3.32025 ; dist: 16.3031 a.u. (d/a= 8.6272 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 18.80534 3.32025 ; dist: 16.3031 a.u. (d/a= 8.6272 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 -8.78466 -3.32025 ; dist: 16.3031 a.u. (d/a= 8.6272 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 -8.78466 3.32025 ; dist: 16.3031 a.u. (d/a= 8.6272 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 20.69250 -6.64050 ; dist: 16.5830 a.u. (d/a= 8.7753 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 20.69250 6.64050 ; dist: 16.5830 a.u. (d/a= 8.7753 )[ 1 ] + Neighbor 2 (type 2) at -11.94682 -6.89750 6.64050 ; dist: 16.5830 a.u. (d/a= 8.7753 )[ 1 ] + Neighbor 2 (type 2) at -11.94682 -6.89750 -6.64050 ; dist: 16.5830 a.u. (d/a= 8.7753 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 19.31300 -6.64050 ; dist: 16.5830 a.u. (d/a= 8.7753 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 19.31300 6.64050 ; dist: 16.5830 a.u. (d/a= 8.7753 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 -2.75900 -6.64050 ; dist: 16.5830 a.u. (d/a= 8.7753 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 -2.75900 6.64050 ; dist: 16.5830 a.u. (d/a= 8.7753 )[ 1 ] + Neighbor 1 (type 1) at 11.94682 4.13850 -6.64050 ; dist: 16.5830 a.u. (d/a= 8.7753 )[ 1 ] + Neighbor 1 (type 1) at 11.94682 4.13850 6.64050 ; dist: 16.5830 a.u. (d/a= 8.7753 )[ 1 ] + Neighbor 1 (type 1) at -16.72555 -1.37950 6.64050 ; dist: 16.5830 a.u. (d/a= 8.7753 )[ 1 ] + Neighbor 1 (type 1) at -16.72555 -1.37950 -6.64050 ; dist: 16.5830 a.u. (d/a= 8.7753 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 18.80534 -9.96075 ; dist: 16.7893 a.u. (d/a= 8.8845 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 18.80534 9.96075 ; dist: 16.7893 a.u. (d/a= 8.8845 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 1.01531 -9.96075 ; dist: 16.7893 a.u. (d/a= 8.8845 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 1.01531 9.96075 ; dist: 16.7893 a.u. (d/a= 8.8845 )[ 1 ] + Neighbor 4 (type 4) at -13.45690 -3.26666 -9.96075 ; dist: 16.7893 a.u. (d/a= 8.8845 )[ 1 ] + Neighbor 4 (type 4) at -13.45690 -3.26666 9.96075 ; dist: 16.7893 a.u. (d/a= 8.8845 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -11.03600 -0.00000 ; dist: 16.8578 a.u. (d/a= 8.9207 )[ 1 ] + Neighbor 7 (type 7) at 12.74328 0.00000 0.00000 ; dist: 16.8578 a.u. (d/a= 8.9207 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 22.07200 0.00000 ; dist: 16.8578 a.u. (d/a= 8.9207 )[ 1 ] + Neighbor 7 (type 7) at -15.92909 16.55400 0.00000 ; dist: 16.8578 a.u. (d/a= 8.9207 )[ 1 ] + Neighbor 7 (type 7) at 12.74328 11.03600 0.00000 ; dist: 16.8578 a.u. (d/a= 8.9207 )[ 1 ] + Neighbor 7 (type 7) at -15.92909 -5.51800 -0.00000 ; dist: 16.8578 a.u. (d/a= 8.9207 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 15.17450 -13.28099 ; dist: 16.8965 a.u. (d/a= 8.9412 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 15.17450 13.28099 ; dist: 16.8965 a.u. (d/a= 8.9412 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 -2.75900 13.28099 ; dist: 16.8965 a.u. (d/a= 8.9412 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 -2.75900 -13.28099 ; dist: 16.8965 a.u. (d/a= 8.9412 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 4.13850 -13.28099 ; dist: 16.8965 a.u. (d/a= 8.9412 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 4.13850 13.28099 ; dist: 16.8965 a.u. (d/a= 8.9412 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 7.76934 -16.60124 ; dist: 16.9346 a.u. (d/a= 8.9614 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 7.76934 16.60124 ; dist: 16.9346 a.u. (d/a= 8.9614 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 2.25134 -16.60124 ; dist: 16.9346 a.u. (d/a= 8.9614 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 2.25134 16.60124 ; dist: 16.9346 a.u. (d/a= 8.9614 )[ 1 ] + Neighbor 6 (type 6) at 0.00000 6.53331 -16.60124 ; dist: 16.9346 a.u. (d/a= 8.9614 )[ 1 ] + Neighbor 6 (type 6) at 0.00000 6.53331 16.60124 ; dist: 16.9346 a.u. (d/a= 8.9614 )[ 1 ] + ----- END of the table of neighbours ----- + N distinct sites: 9 + distinct sites: 1 2 3 4 5 6 7 8 9 + indices for type 1 [up] 1 2 3 4 5 + indices for type 1 [dn] 6 7 8 9 10 + indices for type 2 [up] 11 12 13 14 15 + indices for type 2 [dn] 16 17 18 19 20 + indices for type 3 [up] 21 22 23 24 25 + indices for type 3 [dn] 26 27 28 29 30 + indices for type 4 [up] 31 32 33 34 35 + indices for type 4 [dn] 36 37 38 39 40 + indices for type 5 [up] 41 42 43 44 45 + indices for type 5 [dn] 46 47 48 49 50 + indices for type 6 [up] 51 52 53 54 55 + indices for type 6 [dn] 56 57 58 59 60 + indices for type 7 [up] 61 62 63 64 65 + indices for type 7 [dn] 66 67 68 69 70 + indices for type 8 [up] 71 72 73 74 75 + indices for type 8 [dn] 76 77 78 79 80 + indices for type 9 [up] 81 82 83 84 85 + indices for type 9 [dn] 86 87 88 89 90 + Number of indices for each type 5 5 5 + 5 5 5 5 5 5 + maximal dimension 5 + + On-site exchange splitting (Delta) at the central atom (i\omega_n=1) + Re + -0.00997 -0.00000 -0.00000 -0.00000 0.00000 + -0.00000 -0.01140 0.00000 -0.00000 -0.00000 + -0.00000 0.00000 -0.01586 -0.00000 -0.00000 + -0.00000 -0.00000 -0.00000 -0.01140 0.00000 + 0.00000 -0.00000 -0.00000 0.00000 -0.00997 + Im + 0.00000 0.00000 0.00001 0.00000 -0.00000 + -0.00000 0.00000 0.00000 0.00000 0.00000 + -0.00001 -0.00000 0.00000 -0.00000 0.00001 + -0.00000 -0.00000 0.00000 0.00000 -0.00000 + 0.00000 -0.00000 -0.00001 0.00000 0.00000 + + Spin moment at the central site 0.01407 + J0_2 [mRy] -0.037355 + J0_1 [mRy] 0.000039 + J0 [mRy] (VERY rough) -0.037317 + NOTE: J0 is calculated without correct asymptotics of G + + ----- Table of calculated Jij parameters ----- + Neighbor dist.[au] Jij [mRy] + 1 4.21444 -0.000997 + 2 4.21444 -0.000993 + 3 4.21444 -0.000993 + 4 4.71215 0.005853 + 5 4.71215 0.005853 + 6 4.71215 0.005842 + 7 4.71215 0.005842 + 8 4.71215 0.005843 + 9 4.71215 0.005843 + 10 6.37164 0.000001 + 11 6.37164 0.000001 + 12 6.37164 0.000001 + 13 6.64050 -0.000003 + 14 6.64050 -0.000003 + 15 6.94333 0.000077 + 16 6.94333 0.000077 + 17 6.94333 0.000077 + 18 7.18483 0.000002 + 19 7.18483 0.000002 + 20 7.18483 0.000002 + 21 7.18483 0.000002 + 22 7.18483 0.000002 + 23 7.18483 0.000002 + 24 7.86497 0.000008 + 25 7.86497 0.000008 + 26 7.86497 0.000008 + 27 7.86497 0.000008 + 28 7.86497 0.000008 + 29 7.86497 0.000008 + 30 8.47915 -0.000522 + 31 8.47915 -0.000522 + 32 8.47915 -0.000517 + 33 8.47915 -0.000517 + 34 8.47915 -0.000517 + 35 8.47915 -0.000517 + 36 8.86894 0.000011 + 37 8.86894 0.000011 + 38 8.86894 0.000011 + 39 9.20293 -0.000000 + 40 9.20293 -0.000000 + 41 9.20293 -0.000000 + 42 9.20293 -0.000000 + 43 9.20293 -0.000000 + 44 9.20293 -0.000000 + 45 9.60760 0.000039 + 46 9.60760 0.000039 + 47 9.60760 0.000039 + 48 9.60760 0.000039 + 49 9.60760 0.000039 + 50 9.60760 0.000039 + 51 9.71113 0.000377 + 52 9.71113 0.000377 + 53 9.71113 0.000384 + 54 9.71113 0.000384 + 55 9.71113 0.000375 + 56 9.71113 0.000375 + 57 10.44541 -0.000001 + 58 10.44541 -0.000001 + 59 10.44541 -0.000001 + 60 10.50699 -0.000023 + 61 10.50699 -0.000023 + 62 10.50699 -0.000024 + 63 10.50699 -0.000024 + 64 10.50699 -0.000021 + 65 10.50699 -0.000021 + 66 11.02668 0.000296 + 67 11.02668 0.000296 + 68 11.02668 0.000296 + 69 11.02668 0.000296 + 70 11.02668 0.000297 + 71 11.02668 0.000297 + 72 11.03600 -0.000000 + 73 11.03600 -0.000000 + 74 11.03600 -0.000000 + 75 11.03600 -0.000000 + 76 11.03600 -0.000000 + 77 11.03600 -0.000000 + 78 11.07946 -0.000003 + 79 11.07946 -0.000003 + 80 11.07946 -0.000003 + 81 11.07946 -0.000003 + 82 11.07946 -0.000003 + 83 11.07946 -0.000003 + 84 11.82431 0.000000 + 85 11.82431 0.000000 + 86 11.82431 0.000000 + 87 11.82431 0.000000 + 88 11.82431 0.000000 + 89 11.82431 0.000000 + 90 12.37751 -0.000002 + 91 12.37751 -0.000002 + 92 12.37751 -0.000002 + 93 12.37751 -0.000002 + 94 12.37751 -0.000002 + 95 12.37751 -0.000002 + 96 12.65261 0.000139 + 97 12.65261 0.000139 + 98 12.65261 0.000139 + 99 12.65261 0.000139 + 100 12.65261 0.000138 + 101 12.65261 0.000138 + 102 12.74328 0.000000 + 103 12.74328 0.000000 + 104 12.74328 0.000000 + 105 12.87981 -0.000000 + 106 12.87981 -0.000000 + 107 12.87981 -0.000000 + 108 12.87981 -0.000000 + 109 12.87981 -0.000000 + 110 12.87981 -0.000000 + 111 12.87981 -0.000000 + 112 12.87981 -0.000000 + 113 12.87981 -0.000000 + 114 12.87981 -0.000000 + 115 12.87981 -0.000000 + 116 12.87981 -0.000000 + 117 12.89991 0.000063 + 118 12.89991 0.000063 + 119 12.89991 0.000063 + 120 12.89991 0.000063 + 121 12.89991 0.000065 + 122 12.89991 0.000065 + 123 13.03853 0.000005 + 124 13.03853 0.000005 + 125 13.03853 0.000005 + 126 13.16872 -0.000000 + 127 13.16872 -0.000000 + 128 13.16872 -0.000000 + 129 13.16872 -0.000000 + 130 13.16872 -0.000000 + 131 13.16872 -0.000000 + 132 13.28099 0.000000 + 133 13.28099 0.000000 + 134 13.50920 0.000058 + 135 13.50920 0.000058 + 136 13.50920 0.000062 + 137 13.50920 0.000062 + 138 13.50920 0.000062 + 139 13.50920 0.000062 + 140 13.91723 -0.000092 + 141 13.91723 -0.000092 + 142 13.91723 -0.000093 + 143 13.91723 -0.000093 + 144 13.91723 -0.000092 + 145 13.91723 -0.000092 + 146 13.93364 -0.000001 + 147 13.93364 -0.000001 + 148 13.93364 -0.000001 + 149 13.93364 -0.000001 + 150 13.93364 -0.000001 + 151 13.93364 -0.000001 + 152 14.15809 -0.000001 + 153 14.15809 -0.000001 + 154 14.15809 -0.000001 + 155 14.36967 0.000000 + 156 14.36967 0.000000 + 157 14.36967 0.000000 + 158 14.36967 0.000000 + 159 14.36967 0.000000 + 160 14.36967 0.000000 + 161 14.48379 0.000015 + 162 14.48379 0.000015 + 163 14.48379 0.000014 + 164 14.48379 0.000014 + 165 14.48379 0.000013 + 166 14.48379 0.000013 + 167 14.63213 0.000001 + 168 14.63213 0.000001 + 169 14.63213 0.000001 + 170 14.63213 0.000001 + 171 14.63213 0.000001 + 172 14.63213 0.000001 + 173 14.70032 -0.000043 + 174 14.70032 -0.000043 + 175 14.70032 -0.000045 + 176 14.70032 -0.000045 + 177 14.70032 -0.000044 + 178 14.70032 -0.000044 + 179 14.73033 -0.000000 + 180 14.73033 -0.000000 + 181 14.73033 -0.000000 + 182 14.73033 -0.000000 + 183 14.73033 -0.000000 + 184 14.73033 -0.000000 + 185 14.98648 0.000001 + 186 14.98648 0.000001 + 187 14.98648 0.000001 + 188 14.98648 0.000001 + 189 14.98648 0.000001 + 190 14.98648 0.000001 + 191 15.19539 -0.000000 + 192 15.19539 -0.000002 + 193 15.19539 -0.000002 + 194 15.19539 -0.000000 + 195 15.19539 -0.000002 + 196 15.19539 -0.000000 + 197 15.63802 -0.000000 + 198 15.63802 -0.000000 + 199 15.63802 -0.000000 + 200 15.63802 -0.000000 + 201 15.63802 -0.000000 + 202 15.63802 -0.000000 + 203 15.95619 -0.000048 + 204 15.95619 -0.000048 + 205 15.95619 -0.000049 + 206 15.95619 -0.000049 + 207 15.95619 -0.000049 + 208 15.95619 -0.000049 + 209 15.97007 0.000002 + 210 15.97007 0.000002 + 211 15.97007 0.000002 + 212 15.97007 0.000002 + 213 15.97007 0.000002 + 214 15.97007 0.000002 + 215 16.16627 -0.000000 + 216 16.16627 -0.000000 + 217 16.16627 -0.000000 + 218 16.17429 0.000000 + 219 16.17429 0.000000 + 220 16.17429 0.000000 + 221 16.17429 0.000000 + 222 16.17429 0.000000 + 223 16.17429 0.000000 + 224 16.30310 0.000018 + 225 16.30310 0.000018 + 226 16.30310 0.000017 + 227 16.30310 0.000017 + 228 16.30310 0.000018 + 229 16.30310 0.000018 + 230 16.58300 -0.000000 + 231 16.58300 -0.000000 + 232 16.58300 -0.000001 + 233 16.58300 -0.000001 + 234 16.58300 -0.000001 + 235 16.58300 -0.000001 + 236 16.58300 -0.000000 + 237 16.58300 -0.000000 + 238 16.58300 -0.000001 + 239 16.58300 -0.000001 + 240 16.58300 -0.000000 + 241 16.58300 -0.000000 + 242 16.78933 -0.000069 + 243 16.78933 -0.000069 + 244 16.78933 -0.000069 + 245 16.78933 -0.000069 + 246 16.78933 -0.000070 + 247 16.78933 -0.000070 + 248 16.85777 -0.000000 + 249 16.85777 -0.000000 + 250 16.85777 -0.000000 + 251 16.85777 -0.000000 + 252 16.85777 -0.000000 + 253 16.85777 -0.000000 + 254 16.89649 -0.000002 + 255 16.89649 -0.000002 + 256 16.89649 -0.000002 + 257 16.89649 -0.000002 + 258 16.89649 -0.000002 + 259 16.89649 -0.000002 + 260 16.93463 0.000031 + 261 16.93463 0.000031 + 262 16.93463 0.000030 + 263 16.93463 0.000030 + 264 16.93463 0.000029 + 265 16.93463 0.000029 + ------------------ END --------------------- + + Positive Jij = FM coupling + Negative Jij = AFM coupling + + Signs are already flipped according to the spin directions. + Assumed magnetic order (types): 1.0 1.0 1.0 1.0 1.0 1.0 -1.0 -1.0 -1.0 + TO BE CHECKED WHEN THERE ARE SEVERAL L-ORBITALS PER SITE + + +---------------------------- END OF BRIANNA -----------------------------+ + + + TIME: DMFT: 4.222m in, 5.463m added, 9.685m total + ***main: Stop before density. + + TIME: rspt: 0.007m in, 9.678m added, 9.685m total + + Cpulog for DIAGONAL: + Total Cholesky + + .11541 .01484 + diff --git a/data/CrNiP/RSPt/Jij/out-9 b/data/CrNiP/RSPt/Jij/out-9 new file mode 100644 index 0000000..ae022ff --- /dev/null +++ b/data/CrNiP/RSPt/Jij/out-9 @@ -0,0 +1,3153 @@ + MPI RSPT + RSPt version number: rspt.6.0102221136 + Git hash of master, current: exported + compiler flags : -O2 -ftz -xHost -Nverbose -Nmkl -Nmpi -mkl=sequential + + MPI Task Configuration + Tasks in k-point parallelization: 100 + Tasks in intra-k-point parallelization: 1 + Total MPI tasks: 100 + FFT Configuration + single-threaded FFTW3 + + + + + RSPT + OUTPUT for : + LABEL + time date host + 18.35 25 Feb 2022 n964 + +c Parameters (para.glo): + integer ncqpar, ntppar, nclpar, nlmpar, nsdpar, nthpar + > , nchpar, norpar, nrppar, nktpar, nttpar, nespar + > , ntlpar, nylpar, optpar, nptpar, ntepar + parameter ( + > ncqpar= N/A + > , ntppar= 9, nclpar= 9 + > , nlmpar= 8, nsdpar= 2 + > , nthpar= 729, nchpar= 153 + > , norpar= 96, nrppar= 543 + > , nktpar= 8000, nttpar= 0 + > , nespar= 2, ntlpar= 3 + > , nylpar= 48, optpar= 5000 + > ) + parameter (nptpar = nrppar + 100, ntepar = ntlpar * nespar) +c fix these + integer nftpar, nprpar, nkwpar, newpar, nutpar + parameter (nftpar=512, nprpar=9, nkwpar=1, newpar=1, nutpar=1) + +readin: DMFT requires that prnt(7) and prnt(8) are set to T + + ntype lm lmwp valence + 9 8 8 111.0 + warpin warpmt pmix + T T 0.050 + fulrel spipol iterations + F T 1 + control variables : + + 1 + 2 + 3 + 4 + 5 + 6 + 7 + FFTFFFTTTFFFFFFFFFFFTFTFFFFFFFFTFFFFTFFFFFFFTFFFFFFFFFFFFFFFTFFFFFTTFFFF + + Exchange-Correlation function ... + Perdew and Wang 1992 + with PBE 96 gradient corrections + + ntl . nes . . . . log(epst) + 3 1 2 1 1 0.0 0.0 -38.000 + tail ( t )**2 ( tR )**2 . ? . . . + 1 -0.2000000 -0.7142129 0.000 0 0 0 1 + 2 -1.1000000 -3.9281707 0.000 0 0 0 1 + 3 -2.0000000 -7.1421286 0.000 0 0 0 1 + + Bravais lattice basis / 1.88972598 ... R(i,j) = R_i(j) + 5.05758865624770 .000000000000010 .000000000000000 + -2.92000017213500 5.84000034427000 .000000000000000 + .000000000000000 .000000000000001 3.51400020715151 + + Reciprocal lattice basis * 1.88972598 / twopi ... G(i,j) = G_i(j) + .197722683272133 .098861341636066 -.000000000000000 + -.000000000000000 .171232866618092 -.000000000000000 + .000000000000000 .000000000000000 .284575965011286 + + unit cell volume: + 103.790632819223 * 1.88972598**3 + 24.7781883897230 * 1.88972598**3 * 4pi/3 + + Procedures: + Diagonalization ... 2 + + Brillouin zone integration ... + + Brillouin zone vectors : 1 point sets + set nkbz iwsum + 1 8000 8000 + + Integration method: + Special points with Fermi smearing ... + kT(mRy) Ecut/kT + 2.000 564.000 + Spin axis ... + x y z + 0.00000000000000 0.00000000000000 0.00000000000000 + alpha beta gamma + 0.00000000000000 0.00000000000000 0.00000000000000 + Field strength Field star Mix Ratio + 0.0000 1 0.100000 + Type Z e Sites Harmonics + 1 28.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0880900 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 2.723071117E-06 543 + G*t/2pi: 1 2 3 + 2.5000000000000E-01 0.0000000000000E+00 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 2 28.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0880900 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 2.723071117E-06 543 + G*t/2pi: 1 2 3 + -2.4999999999990E-01-2.5000000000000E-01 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 3 28.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0880900 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 2.723071117E-06 543 + G*t/2pi: 1 2 3 + 0.0000000000000E+00 2.5000000000000E-01 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 4 24.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0429577 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 3.254078661E-06 535 + G*t/2pi: 1 2 3 + -4.0800000000000E-01 0.0000000000000E+00 5.0000000000000E-01 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 5 24.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0429577 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 3.254078661E-06 535 + G*t/2pi: 1 2 3 + 4.0800000000001E-01 4.0800000000000E-01 5.0000000000000E-01 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 6 24.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0429577 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 3.254078661E-06 535 + G*t/2pi: 1 2 3 + 0.0000000000000E+00-4.0800000000000E-01 5.0000000000000E-01 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 7 15.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 1.9188321 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 4.793339148E-06 517 + G*t/2pi: 1 2 3 + 3.3333333333333E-01-3.3333333333333E-01 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + Valence levels: + e l spin n i + 1 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 8 15.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 1.9188321 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 4.793339148E-06 517 + G*t/2pi: 1 2 3 + -3.3333333333333E-01 3.3333333333333E-01 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + Valence levels: + e l spin n i + 1 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 9 15.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 1.9188321 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 4.793339148E-06 517 + G*t/2pi: 1 2 3 + 0.0000000000000E+00 0.0000000000000E+00-4.9999999999999E-01 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + Valence levels: + e l spin n i + 1 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + + Valence Basis Functions. + Bases MD EV + 96 492 278 + t a l e tail + 1 1 0 1 1 + 1 1 0 1 2 + 1 1 0 1 3 + 1 1 1 1 1 + 1 1 1 1 2 + 1 1 1 1 3 + 1 1 2 1 1 + 1 1 2 1 2 + 1 1 0 2 1 + 1 1 0 2 2 + 1 1 1 2 1 + 1 1 1 2 2 + 2 1 0 1 1 + 2 1 0 1 2 + 2 1 0 1 3 + 2 1 1 1 1 + 2 1 1 1 2 + 2 1 1 1 3 + 2 1 2 1 1 + 2 1 2 1 2 + 2 1 0 2 1 + 2 1 0 2 2 + 2 1 1 2 1 + 2 1 1 2 2 + 3 1 0 1 1 + 3 1 0 1 2 + 3 1 0 1 3 + 3 1 1 1 1 + 3 1 1 1 2 + 3 1 1 1 3 + 3 1 2 1 1 + 3 1 2 1 2 + 3 1 0 2 1 + 3 1 0 2 2 + 3 1 1 2 1 + 3 1 1 2 2 + 4 1 0 1 1 + 4 1 0 1 2 + 4 1 0 1 3 + 4 1 1 1 1 + 4 1 1 1 2 + 4 1 1 1 3 + 4 1 2 1 1 + 4 1 2 1 2 + 4 1 0 2 1 + 4 1 0 2 2 + 4 1 1 2 1 + 4 1 1 2 2 + 5 1 0 1 1 + 5 1 0 1 2 + 5 1 0 1 3 + 5 1 1 1 1 + 5 1 1 1 2 + 5 1 1 1 3 + 5 1 2 1 1 + 5 1 2 1 2 + 5 1 0 2 1 + 5 1 0 2 2 + 5 1 1 2 1 + 5 1 1 2 2 + 6 1 0 1 1 + 6 1 0 1 2 + 6 1 0 1 3 + 6 1 1 1 1 + 6 1 1 1 2 + 6 1 1 1 3 + 6 1 2 1 1 + 6 1 2 1 2 + 6 1 0 2 1 + 6 1 0 2 2 + 6 1 1 2 1 + 6 1 1 2 2 + 7 1 0 1 1 + 7 1 0 1 2 + 7 1 0 1 3 + 7 1 1 1 1 + 7 1 1 1 2 + 7 1 1 1 3 + 7 1 2 1 1 + 7 1 2 1 2 + 8 1 0 1 1 + 8 1 0 1 2 + 8 1 0 1 3 + 8 1 1 1 1 + 8 1 1 1 2 + 8 1 1 1 3 + 8 1 2 1 1 + 8 1 2 1 2 + 9 1 0 1 1 + 9 1 0 1 2 + 9 1 0 1 3 + 9 1 1 1 1 + 9 1 1 1 2 + 9 1 1 1 3 + 9 1 2 1 1 + 9 1 2 1 2 + + unit cell volume: 700.413746856760 + radius of V/N: 2.64854799 + muffin tins interstitial v(I)/vcell + 310.338418161761 390.075328694998 .556921291801504 + FT initialization done + + Shift unit cell vectors. In Wyckof coordinates, : + a dx dy dz + 1 .000000000000000 .000000000000000 .000000000000000 + 2 .000000000000000 .000000000000000 .000000000000000 + 3 .000000000000000 .000000000000000 .000000000000000 + 4 .000000000000000 .000000000000000 .000000000000000 + 5 .000000000000000 .000000000000000 .000000000000000 + 6 .000000000000000 .000000000000000 .000000000000000 + 7 .000000000000000 .000000000000000 .000000000000000 + 8 .000000000000000 .000000000000000 .000000000000000 + 9 .000000000000000 .000000000000000 .000000000000000 + + New unit cell vectors in Wyckoff coordinates: + a x y z + 1 .250000000000000 -.000000000000000 .000000000000000 + 2 -.249999999999900 -.249999999999999 -.000000000000000 + 3 -.000000000000000 .250000000000000 .000000000000000 + 4 -.408000000000000 .000000000000000 .500000000000000 + 5 .408000000000010 .408000000000000 -.500000000000000 + 6 .000000000000000 -.408000000000000 .500000000000000 + 7 .333333333333333 -.333333333333333 .000000000000000 + 8 -.333333333333333 .333333333333333 -.000000000000000 + 9 .000000000000000 .000000000000000 -.499999999999990 + Reciprocal lattice read from gvector + + Reciprocal lattice: + Group: 1 Grid(-Mi:Mi): M = ( 24, 24, 14) + stars vectors max * S_a + 69629 69629 80.434778023968 + TIME: RLGEN: 0.011m in, 0.001m added, 0.012m total + + setchi: this lattice lacks inversion symmetry + cut on interstitial potential: 0.1110223024625E-15 + TIME: SETCHI: 0.012m in, 0.000m added, 0.012m total + + Bravais lattice: + Group: 1 Grid(-Mi:Mi): M = ( 24, 24, 14) + stars vectors max / S_a + 69629 69629 176.73192687591 + TIME: BLGEN: 0.012m in, 0.000m added, 0.012m total + + Nearest neighbors: min_{b+R} |b+R-a|, |b+R-a| < 1.1 (min|R|= 6.6404975) + ta tb d/L 2S/d d(au) d(A) a b + 1 7 2.230186969 .9507597573 4.21444 2.23018 1 7 + 8 2.230186969 .9507597573 4.21444 2.23018 1 8 + 9 2.284436388 .9281816873 4.31695 2.28443 1 9 + 2 2.528794328 .8739103171 4.77872 2.52879 1 2 + 3 2.528794328 .8739103171 4.77872 2.52879 1 3 + 4 2.660108500 .8217922244 5.02687 2.66010 1 4 + 5 2.723459798 .8026762440 5.14659 2.72345 1 5 + 6 2.723459798 .8026762440 5.14659 2.72345 1 6 + 1 3.514000207 .6288956525 6.64049 3.51400 1 1 + 2 8 2.230186969 .9507597573 4.21444 2.23018 2 8 + 7 2.230186969 .9507597573 4.21444 2.23018 2 7 + 9 2.284436388 .9281816873 4.31695 2.28443 2 9 + 1 2.528794328 .8739103171 4.77872 2.52879 2 1 + 3 2.528794328 .8739103171 4.77872 2.52879 2 3 + 5 2.660108500 .8217922244 5.02687 2.66010 2 5 + 6 2.723459798 .8026762440 5.14659 2.72345 2 6 + 4 2.723459798 .8026762440 5.14659 2.72345 2 4 + 2 3.514000207 .6288956525 6.64049 3.51400 2 2 + 3 8 2.230186969 .9507597573 4.21444 2.23018 3 8 + 7 2.230186969 .9507597573 4.21444 2.23018 3 7 + 9 2.284436388 .9281816873 4.31695 2.28443 3 9 + 1 2.528794328 .8739103171 4.77872 2.52879 3 1 + 2 2.528794328 .8739103171 4.77872 2.52879 3 2 + 6 2.660108500 .8217922244 5.02687 2.66010 3 6 + 4 2.723459798 .8026762440 5.14659 2.72345 3 4 + 5 2.723459798 .8026762440 5.14659 2.72345 3 5 + 3 3.514000207 .6288956525 6.64049 3.51400 3 3 + 4 9 2.382720140 .8798721321 4.50268 2.38272 4 9 + 8 2.493562284 .8407606514 4.71214 2.49356 4 8 + 7 2.493562284 .8407606514 4.71214 2.49356 4 7 + 1 2.660108500 .8217922244 5.02687 2.66010 4 1 + 3 2.723459798 .8026762440 5.14659 2.72345 4 3 + 2 2.723459798 .8026762440 5.14659 2.72345 4 2 + 5 3.064703982 .7055081084 5.79145 3.06470 4 5 + 6 3.064703982 .7055081084 5.79145 3.06470 4 6 + 4 3.514000207 .6153026130 6.64049 3.51400 4 4 + 5 9 2.382720140 .8798721321 4.50268 2.38272 5 9 + 8 2.493562284 .8407606514 4.71214 2.49356 5 8 + 7 2.493562284 .8407606514 4.71214 2.49356 5 7 + 2 2.660108500 .8217922244 5.02687 2.66010 5 2 + 1 2.723459798 .8026762440 5.14659 2.72345 5 1 + 3 2.723459798 .8026762440 5.14659 2.72345 5 3 + 6 3.064703982 .7055081084 5.79145 3.06470 5 6 + 4 3.064703982 .7055081084 5.79145 3.06470 5 4 + 5 3.514000207 .6153026130 6.64049 3.51400 5 5 + 6 9 2.382720140 .8798721321 4.50268 2.38272 6 9 + 7 2.493562284 .8407606514 4.71214 2.49356 6 7 + 8 2.493562284 .8407606514 4.71214 2.49356 6 8 + 3 2.660108500 .8217922244 5.02687 2.66010 6 3 + 2 2.723459798 .8026762440 5.14659 2.72345 6 2 + 1 2.723459798 .8026762440 5.14659 2.72345 6 1 + 5 3.064703982 .7055081084 5.79145 3.06470 6 5 + 4 3.064703982 .7055081084 5.79145 3.06470 6 4 + 6 3.514000207 .6153026130 6.64049 3.51400 6 6 + 7 1 2.230186969 .9507597573 4.21444 2.23018 7 1 + 3 2.230186969 .9507597573 4.21444 2.23018 7 3 + 2 2.230186969 .9507597573 4.21444 2.23018 7 2 + 6 2.493562284 .8407606514 4.71214 2.49356 7 6 + 4 2.493562284 .8407606514 4.71214 2.49356 7 4 + 5 2.493562284 .8407606514 4.71214 2.49356 7 5 + 8 3.371725770 .6023041994 6.37163 3.37172 7 8 + 7 3.514000207 .5779181762 6.64049 3.51400 7 7 + 9 3.802049978 .5341341125 7.18483 3.80204 7 9 + 8 2 2.230186969 .9507597573 4.21444 2.23018 8 2 + 3 2.230186969 .9507597573 4.21444 2.23018 8 3 + 1 2.230186969 .9507597573 4.21444 2.23018 8 1 + 5 2.493562284 .8407606514 4.71214 2.49356 8 5 + 4 2.493562284 .8407606514 4.71214 2.49356 8 4 + 6 2.493562284 .8407606514 4.71214 2.49356 8 6 + 7 3.371725770 .6023041994 6.37163 3.37172 8 7 + 8 3.514000207 .5779181762 6.64049 3.51400 8 8 + 9 3.802049978 .5341341125 7.18483 3.80204 8 9 + 9 2 2.284436388 .9281816873 4.31695 2.28443 9 2 + 1 2.284436388 .9281816873 4.31695 2.28443 9 1 + 3 2.284436388 .9281816873 4.31695 2.28443 9 3 + 4 2.382720140 .8798721321 4.50268 2.38272 9 4 + 6 2.382720140 .8798721321 4.50268 2.38272 9 6 + 5 2.382720140 .8798721321 4.50268 2.38272 9 5 + 9 3.514000207 .5779181762 6.64049 3.51400 9 9 + 7 3.802049978 .5341341125 7.18483 3.80204 9 7 + 8 3.802049978 .5341341125 7.18483 3.80204 9 8 + TIME: COUNTN: 0.012m in, 0.000m added, 0.012m total + TIME: ORDINSTEP: 0.012m in, 0.001m added, 0.013m total + TIME: INIT_GAUNT: 0.013m in, 0.000m added, 0.013m total + Readpot: + 2 spins in the input potential + 81 harmonics in the input potential for type 1 + 81 harmonics in the input potential for type 2 + 81 harmonics in the input potential for type 3 + 81 harmonics in the input potential for type 4 + 81 harmonics in the input potential for type 5 + 81 harmonics in the input potential for type 6 + 81 harmonics in the input potential for type 7 + 81 harmonics in the input potential for type 8 + 81 harmonics in the input potential for type 9 + 69629 stars in the input potential + TIME: GETPOT: 0.013m in, 0.010m added, 0.023m total + TIME: GETEP: 0.023m in, 0.000m added, 0.023m total + + Muffin tin energies + + type smt nmt sws nws + 1 2.0880900 543 2.0880900 543 + spin Q xl vinf + 1 0.0000000 0.4356986 0.0644291 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222423661 .222423661 .990349978 -1.00000000 2.93980142 -6.35259542 + 3 -6.75909494 -6.75909494 -6.72950085 -6.35259542 -6.72950085 -6.35259542 + 1 4 .387727083 1.16487528 2.03762474 -1.09457862 3.82034706 -5.19611593 + 3 -3.93386935 -3.89715313 -3.82032444 -5.19611593 -3.82032444 -5.19611593 + 2 3 -.686884749 .372877254 .678881240 -1.87032269 + 3 4 -.039149148 3.85664857 4.97353047 -1.36874243 + 4 5 .170802803 6.67509346 8.08631150 -1.43227474 + 5 6 .329436669 9.92361889 11.5947857 -1.50332942 + 6 7 .466896757 13.6487755 15.5705986 -1.57431894 + 7 8 .593307714 17.8610829 20.0307118 -1.64381657 + 8 9 .713210242 22.5631595 24.9802481 -1.71150735 + spin Q xl vinf + 2 0.0000000 0.4436125 0.0977715 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222646798 .222646798 .989525914 -1.00000000 2.93774311 -6.36390698 + 3 -6.77324523 -6.77324523 -6.74381369 -6.36390698 -6.74381369 -6.36390698 + 1 4 .388214540 1.16478908 2.03698860 -1.09513299 3.82038493 -5.21037906 + 3 -3.94683690 -3.91046213 -3.83411510 -5.21037906 -3.83411510 -5.21037906 + 2 3 -.687836048 .364219188 .668947862 -1.88894404 + 3 4 -.034467315 3.85811386 4.97423248 -1.36986910 + 4 5 .176811932 6.67783693 8.08853144 -1.43308412 + 5 6 .336373204 9.92714342 11.5978892 -1.50399672 + 6 7 .474551032 13.6528881 15.5743504 -1.57489595 + 7 8 .601541586 17.8656754 20.0349836 -1.64432786 + 8 9 .721923855 22.5681605 24.9849576 -1.71196738 + + type smt nmt sws nws + 2 2.0880900 543 2.0880900 543 + spin Q xl vinf + 1 0.0000000 0.4356824 0.0644762 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222512133 .222512133 .990436162 -1.00000000 2.93988536 -6.35264229 + 3 -6.75912171 -6.75912171 -6.72952921 -6.35264229 -6.72952921 -6.35264229 + 1 4 .387808541 1.16495762 2.03770641 -1.09457882 3.82043642 -5.19617264 + 3 -3.93388351 -3.89717008 -3.82034599 -5.19617264 -3.82034599 -5.19617264 + 2 3 -.686809334 .372903813 .678891098 -1.87038278 + 3 4 -.039047952 3.85674679 4.97362498 -1.36874175 + 4 5 .170904003 6.67519574 8.08641219 -1.43227374 + 5 6 .329536903 9.92372248 11.5948885 -1.50332839 + 6 7 .466995869 13.6488795 15.5707023 -1.57431794 + 7 8 .593405751 17.8611869 20.0308157 -1.64381562 + 8 9 .713307308 22.5632634 24.9803521 -1.71150645 + spin Q xl vinf + 2 0.0000000 0.4436086 0.0978699 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222721674 .222721674 .989595260 -1.00000000 2.93780598 -6.36398810 + 3 -6.77333429 -6.77333429 -6.74390489 -6.36398810 -6.74390489 -6.36398810 + 1 4 .388282867 1.16485659 2.03705364 -1.09513470 3.82045936 -5.21047872 + 3 -3.94690926 -3.91053841 -3.83419765 -5.21047872 -3.83419765 -5.21047872 + 2 3 -.687778806 .364201864 .668908985 -1.88906311 + 3 4 -.034365802 3.85820281 4.97431505 -1.36987138 + 4 5 .176917308 6.67793395 8.08862502 -1.43308519 + 5 6 .336480217 9.92724414 11.5979876 -1.50399736 + 6 7 .474658882 13.6529911 15.5744517 -1.57489637 + 7 8 .601649903 17.8657797 20.0350868 -1.64432816 + 8 9 .722032448 22.5682659 24.9850620 -1.71196759 + + type smt nmt sws nws + 3 2.0880900 543 2.0880900 543 + spin Q xl vinf + 1 0.0000000 0.4356985 0.0644286 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222423658 .222423658 .990349976 -1.00000000 2.93980141 -6.35259539 + 3 -6.75909494 -6.75909494 -6.72950085 -6.35259539 -6.72950085 -6.35259539 + 1 4 .387727079 1.16487528 2.03762474 -1.09457862 3.82034705 -5.19611590 + 3 -3.93386935 -3.89715313 -3.82032444 -5.19611590 -3.82032444 -5.19611590 + 2 3 -.686884753 .372877254 .678881235 -1.87032264 + 3 4 -.039149154 3.85664857 4.97353046 -1.36874243 + 4 5 .170802795 6.67509345 8.08631150 -1.43227474 + 5 6 .329436659 9.92361889 11.5947857 -1.50332942 + 6 7 .466896745 13.6487755 15.5705986 -1.57431894 + 7 8 .593307700 17.8610828 20.0307118 -1.64381657 + 8 9 .713210227 22.5631595 24.9802481 -1.71150734 + spin Q xl vinf + 2 0.0000000 0.4436124 0.0977712 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222646796 .222646796 .989525913 -1.00000000 2.93774310 -6.36390696 + 3 -6.77324523 -6.77324523 -6.74381368 -6.36390696 -6.74381368 -6.36390696 + 1 4 .388214537 1.16478907 2.03698859 -1.09513298 3.82038492 -5.21037904 + 3 -3.94683690 -3.91046213 -3.83411510 -5.21037904 -3.83411510 -5.21037904 + 2 3 -.687836051 .364219188 .668947859 -1.88894401 + 3 4 -.034467320 3.85811385 4.97423248 -1.36986909 + 4 5 .176811925 6.67783693 8.08853144 -1.43308412 + 5 6 .336373196 9.92714342 11.5978892 -1.50399672 + 6 7 .474551022 13.6528881 15.5743504 -1.57489594 + 7 8 .601541574 17.8656754 20.0349836 -1.64432786 + 8 9 .721923843 22.5681605 24.9849576 -1.71196738 + + type smt nmt sws nws + 4 2.0429577 535 2.0429577 535 + spin Q xl vinf + 1 0.0000000 0.4892096 0.2370668 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .997724994 .997724994 1.85774176 -1.00000000 3.91052870 -5.15790189 + 3 -4.42953858 -4.42953858 -4.26621976 -5.15790189 -4.26621976 -5.15790189 + 1 4 1.31145283 2.06781426 2.96147310 -1.07205920 4.65333017 -4.17510073 + 3 -2.61644358 -2.45433771 -2.16675701 -4.17510073 -2.16675701 -4.17510073 + 2 3 -.830393174 .464952024 .923600241 -1.75474475 + 3 4 -.159825164 3.81400667 4.94971278 -1.39442360 + 4 5 .096562531 6.80235450 8.25447571 -1.44890267 + 5 6 .285230096 10.2222624 11.9507881 -1.51608119 + 6 7 .444986171 14.1322872 16.1255971 -1.58477214 + 7 8 .589152457 18.5468952 20.8010496 -1.65269536 + 8 9 .723834919 23.4703847 25.9844733 -1.71921942 + spin Q xl vinf + 2 0.0000000 0.5009011 0.1123147 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .845737820 .845737820 1.70612043 -1.00000000 3.75956390 -5.16473321 + 3 -4.60294217 -4.60294217 -4.44154191 -5.16473321 -4.44154191 -5.16473321 + 1 4 1.15453460 1.91303399 2.80793334 -1.07188280 4.50311517 -4.18285368 + 3 -2.78407701 -2.62419830 -2.34007426 -4.18285368 -2.34007426 -4.18285368 + 2 3 -.983956220 .301032883 .754163595 -1.75936137 + 3 4 -.307836794 3.66557467 4.79916225 -1.39336601 + 4 5 -.052180352 6.65600249 8.10711245 -1.44785182 + 5 6 .135182512 10.0766333 11.8046976 -1.51508054 + 6 7 .293551558 13.9868604 15.9800631 -1.58382800 + 7 8 .436402463 18.4013930 20.6556904 -1.65180864 + 8 9 .569893938 23.3246421 25.8390577 -1.71838886 + + type smt nmt sws nws + 5 2.0429577 535 2.0429577 535 + spin Q xl vinf + 1 0.0000000 0.4893231 0.2372634 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .997541815 .997541815 1.85755919 -1.00000000 3.91034534 -5.15786347 + 3 -4.42962481 -4.42962481 -4.26629618 -5.15786347 -4.26629618 -5.15786347 + 1 4 1.31129304 2.06764648 2.96130184 -1.07205960 4.65314523 -4.17505647 + 3 -2.61655912 -2.45444188 -2.16684375 -4.17505647 -2.16684375 -4.17505647 + 2 3 -.830582532 .464810296 .923483483 -1.75472324 + 3 4 -.160043468 3.81379817 4.94951487 -1.39442787 + 4 5 .096342568 6.80213714 8.25426559 -1.44890687 + 5 6 .285011275 10.2220410 11.9505724 -1.51608522 + 6 7 .444769535 14.1320635 16.1253782 -1.58477599 + 7 8 .588938441 18.5466701 20.8008286 -1.65269905 + 8 9 .723623676 23.4701588 25.9842509 -1.71922296 + spin Q xl vinf + 2 0.0000000 0.5009062 0.1121560 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .845572564 .845572564 1.70595467 -1.00000000 3.75938852 -5.16467915 + 3 -4.60301855 -4.60301855 -4.44160913 -5.16467915 -4.44160913 -5.16467915 + 1 4 1.15439279 1.91288404 2.80777847 -1.07188237 4.50293650 -4.18278896 + 3 -2.78418147 -2.62429217 -2.34015227 -4.18278896 -2.34015227 -4.18278896 + 2 3 -.984128906 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7 .444986167 14.1322872 16.1255971 -1.58477214 + 7 8 .589152452 18.5468952 20.8010496 -1.65269536 + 8 9 .723834914 23.4703847 25.9844733 -1.71921942 + spin Q xl vinf + 2 0.0000000 0.5009011 0.1123147 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .845737820 .845737820 1.70612043 -1.00000000 3.75956390 -5.16473321 + 3 -4.60294217 -4.60294217 -4.44154191 -5.16473321 -4.44154191 -5.16473321 + 1 4 1.15453460 1.91303399 2.80793334 -1.07188280 4.50311517 -4.18285368 + 3 -2.78407701 -2.62419830 -2.34007426 -4.18285368 -2.34007426 -4.18285368 + 2 3 -.983956221 .301032882 .754163594 -1.75936137 + 3 4 -.307836795 3.66557467 4.79916225 -1.39336601 + 4 5 -.052180353 6.65600249 8.10711245 -1.44785182 + 5 6 .135182511 10.0766333 11.8046976 -1.51508054 + 6 7 .293551557 13.9868604 15.9800631 -1.58382800 + 7 8 .436402462 18.4013930 20.6556904 -1.65180864 + 8 9 .569893937 23.3246421 25.8390577 -1.71838886 + + type smt nmt sws nws + 7 1.9188321 517 1.9188321 517 + spin Q xl vinf + 1 0.0000000 0.6309522 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in, 0.001m added, 0.028m total + + splitting parameters for structure functions. + nstgm gcut nstrm rcut lmx t2 eta + 440 3.3290908 440 29.2054763 10 -0.2000000 0.2188720 + -1.1000000 0.2147439 + -2.0000000 0.2133636 + EIGEN: Allocating arrays for the diagonalization. + EIGEN: Starting the k-point loop. + TIME: EIGEN: 0.028m in, 4.155m added, 4.183m total + + Cpulog for EIGEN: + FC+VI FC junk STRC O+T Int + 1.9096 .00110 .12159 .02936 + O+H Mt Diag + 1.8812 .11393 .02142 + + Electron entropy + T = 315.786772 K + S/k = .618913322 + N = 110.999999 + + Eigenvalue sum: -138.505132477504 + fermi energy = 8.9821521952892E-01 + D(ef) = 9.2405419213910E+01 + eigenvalues within 1127.99999 mRy of E Fermi ...496150 + + TIME: FERMI: 4.183m in, 0.010m added, 4.193m total + TIME: EIGEN0: 0.028m in, 4.165m added, 4.193m total + + + +---------------------------- BRIANNA --------------------------------+ + + *********************************************** + Initialization of the DMFT code + *********************************************** + + Readin: Setting the temperature to 2.000000000000000E-003 + Readin: Info: Since nmats_tail < 1 the dynamical part of the asymptotics can not be calculated. + Readin: The self-energies should be converged and checked before the Jij calcul + ation. + Readin: Skipping the DMFT loop (maxiter = 0, maxsolveriter = 0) + + *********************************************** + Formated and processed input data + *********************************************** + matsubara + 1200 60 60 0 ! nmats nmats_head nmats_log nmats_tail + + energymesh + 1001 -1.00 1.00 0.010 ! nemesh emin emax eim + + inputoutput + F F ! readsig csc + + convergency + 1.00E-06 1.00E-04 0 0 ! ndelta sigma_acc maxiter maxsolveriter + + projection + 1 ! basis_type + + verbose + UppASD + + mixing + 3 0.15000 0.01000 ! mix_method max_slope sigdiff_factor + + cluster + 9 ! ntot [eV] [UJ] [Cf] + 1 2 1 1 0 ! id + 2 2 1 1 0 ! id + 3 2 1 1 0 ! id + 4 2 1 1 0 ! id + 5 2 1 1 0 ! id + 6 2 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0.00000000040 -0.00000000000 0.00000000040 -0.00000000000 0.00000000000 + + *********************************************** + ID 0102010100-obs Spherically averaged Coloumb parameters + *********************************************** + + Setting sigma=0! + Jij: The chemical potential is taken from the LDA calculation. + + Index of cluster, used for the Jij projection: 1 + + Start calculating Lichtenstein's formula. + + INFO: Localised basis will be constructed using projections of BRIANNA + You have chosen MTH projection + + The following chemical potential will be used: 0.898215 + + List of neighbours will be generated automatically + Radius of cluster to look for neighbours [in a] : 9.0000 + Maximal translations in each direction 3 3 4 + Total number of generated neighbours: 259 + INFO: UppASD outfile (jfile) will be produced + Number of generated inequivalent neighbours: 259 + + + ----- Exchange parameters: initialisation ----- + Structural information: + Central 9 (type 9) at 0.00000 0.00000 -3.32025 + Neighbor 2 (type 2) at -2.38936 -1.37950 -0.00000 ; dist: 4.3170 a.u. (d/a= 2.2844 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -1.37950 -6.64050 ; dist: 4.3170 a.u. (d/a= 2.2844 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -1.37950 0.00000 ; dist: 4.3170 a.u. (d/a= 2.2844 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 2.75900 0.00000 ; dist: 4.3170 a.u. (d/a= 2.2844 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -1.37950 -6.64050 ; dist: 4.3170 a.u. (d/a= 2.2844 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 2.75900 -6.64050 ; dist: 4.3170 a.u. (d/a= 2.2844 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 2.25134 -3.32025 ; dist: 4.5027 a.u. (d/a= 2.3827 )[ 1 ] + Neighbor 6 (type 6) at -0.00000 -4.50269 -3.32025 ; dist: 4.5027 a.u. (d/a= 2.3827 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 2.25134 -3.32025 ; dist: 4.5027 a.u. (d/a= 2.3827 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 -3.26666 -3.32025 ; dist: 6.5333 a.u. (d/a= 3.4573 )[ 1 ] + Neighbor 6 (type 6) at 0.00000 6.53331 -3.32025 ; dist: 6.5333 a.u. (d/a= 3.4573 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -3.26666 -3.32025 ; dist: 6.5333 a.u. (d/a= 3.4573 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 0.00000 -9.96075 ; dist: 6.6405 a.u. (d/a= 3.5140 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 0.00000 3.32025 ; dist: 6.6405 a.u. (d/a= 3.5140 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 -5.51800 -0.00000 ; dist: 7.1848 a.u. (d/a= 3.8020 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 5.51800 0.00000 ; dist: 7.1848 a.u. (d/a= 3.8020 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 -5.51800 -0.00000 ; dist: 7.1848 a.u. (d/a= 3.8020 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 5.51800 0.00000 ; dist: 7.1848 a.u. (d/a= 3.8020 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -0.00000 -0.00000 ; dist: 7.1848 a.u. (d/a= 3.8020 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 0.00000 0.00000 ; dist: 7.1848 a.u. (d/a= 3.8020 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 -5.51800 -6.64050 ; dist: 7.1848 a.u. (d/a= 3.8020 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 5.51800 -6.64050 ; dist: 7.1848 a.u. (d/a= 3.8020 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 5.51800 -6.64050 ; dist: 7.1848 a.u. (d/a= 3.8020 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 -5.51800 -6.64050 ; dist: 7.1848 a.u. (d/a= 3.8020 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -0.00000 -6.64050 ; dist: 7.1848 a.u. (d/a= 3.8020 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 0.00000 -6.64050 ; dist: 7.1848 a.u. (d/a= 3.8020 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 2.25134 3.32025 ; dist: 8.0231 a.u. (d/a= 4.2457 )[ 1 ] + Neighbor 6 (type 6) at -0.00000 -4.50269 3.32025 ; dist: 8.0231 a.u. (d/a= 4.2457 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 2.25134 3.32025 ; dist: 8.0231 a.u. (d/a= 4.2457 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 2.25134 -9.96075 ; dist: 8.0231 a.u. (d/a= 4.2457 )[ 1 ] + Neighbor 6 (type 6) at -0.00000 -4.50269 -9.96075 ; dist: 8.0231 a.u. (d/a= 4.2457 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 2.25134 -9.96075 ; dist: 8.0231 a.u. (d/a= 4.2457 )[ 1 ] + Neighbor 3 (type 3) at -0.00000 -8.27700 -0.00000 ; dist: 8.9181 a.u. (d/a= 4.7193 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 4.13850 0.00000 ; dist: 8.9181 a.u. (d/a= 4.7193 )[ 1 ] + Neighbor 3 (type 3) at -0.00000 -8.27700 -6.64050 ; dist: 8.9181 a.u. (d/a= 4.7193 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 4.13850 -6.64050 ; dist: 8.9181 a.u. (d/a= 4.7193 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 4.13850 0.00000 ; dist: 8.9181 a.u. (d/a= 4.7193 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 4.13850 -6.64050 ; dist: 8.9181 a.u. (d/a= 4.7193 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 -3.26666 3.32025 ; dist: 9.3156 a.u. (d/a= 4.9296 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -3.26666 3.32025 ; dist: 9.3156 a.u. (d/a= 4.9296 )[ 1 ] + Neighbor 6 (type 6) at 0.00000 6.53331 3.32025 ; dist: 9.3156 a.u. (d/a= 4.9296 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 -3.26666 -9.96075 ; dist: 9.3156 a.u. (d/a= 4.9296 )[ 1 ] + Neighbor 6 (type 6) at 0.00000 6.53331 -9.96075 ; dist: 9.3156 a.u. (d/a= 4.9296 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -3.26666 -9.96075 ; dist: 9.3156 a.u. (d/a= 4.9296 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 7.76934 -3.32025 ; dist: 9.6112 a.u. (d/a= 5.0860 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 -8.78466 -3.32025 ; dist: 9.6112 a.u. (d/a= 5.0860 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 1.01531 -3.32025 ; dist: 9.6112 a.u. (d/a= 5.0860 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 7.76934 -3.32025 ; dist: 9.6112 a.u. (d/a= 5.0860 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 1.01531 -3.32025 ; dist: 9.6112 a.u. (d/a= 5.0860 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 -8.78466 -3.32025 ; dist: 9.6112 a.u. (d/a= 5.0860 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -1.37950 6.64050 ; dist: 10.3358 a.u. (d/a= 5.4695 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -1.37950 -13.28099 ; dist: 10.3358 a.u. (d/a= 5.4695 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -1.37950 6.64050 ; dist: 10.3358 a.u. (d/a= 5.4695 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 2.75900 6.64050 ; dist: 10.3358 a.u. (d/a= 5.4695 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -1.37950 -13.28099 ; dist: 10.3358 a.u. (d/a= 5.4695 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 2.75900 -13.28099 ; dist: 10.3358 a.u. (d/a= 5.4695 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 9.65650 0.00000 ; dist: 10.4872 a.u. (d/a= 5.5496 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 9.65650 -6.64050 ; dist: 10.4872 a.u. (d/a= 5.5496 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 9.65650 0.00000 ; dist: 10.4872 a.u. (d/a= 5.5496 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 -2.75900 0.00000 ; dist: 10.4872 a.u. (d/a= 5.5496 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 -6.89750 -0.00000 ; dist: 10.4872 a.u. (d/a= 5.5496 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 -2.75900 -0.00000 ; dist: 10.4872 a.u. (d/a= 5.5496 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 9.65650 -6.64050 ; dist: 10.4872 a.u. (d/a= 5.5496 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 -2.75900 -6.64050 ; dist: 10.4872 a.u. (d/a= 5.5496 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 -6.89750 -6.64050 ; dist: 10.4872 a.u. (d/a= 5.5496 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 -2.75900 -6.64050 ; dist: 10.4872 a.u. (d/a= 5.5496 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 -6.89750 -0.00000 ; dist: 10.4872 a.u. (d/a= 5.5496 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 -6.89750 -6.64050 ; dist: 10.4872 a.u. (d/a= 5.5496 )[ 1 ] + Neighbor 9 (type 9) at -0.00000 -11.03600 -3.32025 ; dist: 11.0360 a.u. (d/a= 5.8400 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 11.03600 -3.32025 ; dist: 11.0360 a.u. (d/a= 5.8400 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 5.51800 -3.32025 ; dist: 11.0360 a.u. (d/a= 5.8400 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 -5.51800 -3.32025 ; dist: 11.0360 a.u. (d/a= 5.8400 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 -5.51800 -3.32025 ; dist: 11.0360 a.u. (d/a= 5.8400 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 5.51800 -3.32025 ; dist: 11.0360 a.u. (d/a= 5.8400 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 7.76934 3.32025 ; dist: 11.6821 a.u. (d/a= 6.1819 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 7.76934 -9.96075 ; dist: 11.6821 a.u. (d/a= 6.1819 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 -8.78466 3.32025 ; dist: 11.6821 a.u. (d/a= 6.1819 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 1.01531 3.32025 ; dist: 11.6821 a.u. (d/a= 6.1819 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 7.76934 3.32025 ; dist: 11.6821 a.u. (d/a= 6.1819 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 1.01531 3.32025 ; dist: 11.6821 a.u. (d/a= 6.1819 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 -8.78466 3.32025 ; dist: 11.6821 a.u. (d/a= 6.1819 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 -8.78466 -9.96075 ; dist: 11.6821 a.u. (d/a= 6.1819 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 1.01531 -9.96075 ; dist: 11.6821 a.u. (d/a= 6.1819 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 7.76934 -9.96075 ; dist: 11.6821 a.u. (d/a= 6.1819 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 1.01531 -9.96075 ; dist: 11.6821 a.u. (d/a= 6.1819 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 -8.78466 -9.96075 ; dist: 11.6821 a.u. (d/a= 6.1819 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 -5.51800 6.64050 ; dist: 11.8243 a.u. (d/a= 6.2572 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 5.51800 6.64050 ; dist: 11.8243 a.u. (d/a= 6.2572 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 -5.51800 6.64050 ; dist: 11.8243 a.u. (d/a= 6.2572 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -0.00000 6.64050 ; dist: 11.8243 a.u. (d/a= 6.2572 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 5.51800 6.64050 ; dist: 11.8243 a.u. (d/a= 6.2572 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 0.00000 6.64050 ; dist: 11.8243 a.u. (d/a= 6.2572 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 -5.51800 -13.28099 ; dist: 11.8243 a.u. (d/a= 6.2572 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 5.51800 -13.28099 ; dist: 11.8243 a.u. (d/a= 6.2572 )[ 1 ] + Neighbor 7 (type 7) at 3.18582 5.51800 -13.28099 ; dist: 11.8243 a.u. (d/a= 6.2572 )[ 1 ] + Neighbor 8 (type 8) at -3.18582 -5.51800 -13.28099 ; dist: 11.8243 a.u. (d/a= 6.2572 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -0.00000 -13.28099 ; dist: 11.8243 a.u. (d/a= 6.2572 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 0.00000 -13.28099 ; dist: 11.8243 a.u. (d/a= 6.2572 )[ 1 ] + Neighbor 9 (type 9) at -0.00000 -11.03600 3.32025 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 11.03600 -9.96075 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 9 (type 9) at -0.00000 -11.03600 -9.96075 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 11.03600 3.32025 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 5.51800 -9.96075 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 5.51800 3.32025 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 -5.51800 -9.96075 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 -5.51800 3.32025 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 -5.51800 -9.96075 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 9 (type 9) at -9.55746 -5.51800 3.32025 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 5.51800 -9.96075 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 9 (type 9) at 9.55746 5.51800 3.32025 ; dist: 12.8798 a.u. (d/a= 6.8157 )[ 1 ] + Neighbor 3 (type 3) at -0.00000 -8.27700 6.64050 ; dist: 12.9509 a.u. (d/a= 6.8533 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 4.13850 6.64050 ; dist: 12.9509 a.u. (d/a= 6.8533 )[ 1 ] + Neighbor 3 (type 3) at -0.00000 -8.27700 -13.28099 ; dist: 12.9509 a.u. (d/a= 6.8533 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 4.13850 -13.28099 ; dist: 12.9509 a.u. (d/a= 6.8533 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 4.13850 6.64050 ; dist: 12.9509 a.u. (d/a= 6.8533 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 4.13850 -13.28099 ; dist: 12.9509 a.u. (d/a= 6.8533 )[ 1 ] + Neighbor 2 (type 2) at -11.94682 4.13850 -0.00000 ; dist: 13.0720 a.u. (d/a= 6.9174 )[ 1 ] + Neighbor 2 (type 2) at -11.94682 4.13850 -6.64050 ; dist: 13.0720 a.u. (d/a= 6.9174 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -12.41550 -0.00000 ; dist: 13.0720 a.u. (d/a= 6.9174 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 8.27700 0.00000 ; dist: 13.0720 a.u. (d/a= 6.9174 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -12.41550 -6.64050 ; dist: 13.0720 a.u. (d/a= 6.9174 )[ 1 ] + Neighbor 1 (type 1) at 11.94682 4.13850 0.00000 ; dist: 13.0720 a.u. (d/a= 6.9174 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 8.27700 -6.64050 ; dist: 13.0720 a.u. (d/a= 6.9174 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 8.27700 0.00000 ; dist: 13.0720 a.u. (d/a= 6.9174 )[ 1 ] + Neighbor 1 (type 1) at 11.94682 4.13850 -6.64050 ; dist: 13.0720 a.u. (d/a= 6.9174 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 8.27700 -6.64050 ; dist: 13.0720 a.u. (d/a= 6.9174 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -12.41550 -0.00000 ; dist: 13.0720 a.u. (d/a= 6.9174 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -12.41550 -6.64050 ; dist: 13.0720 a.u. (d/a= 6.9174 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 11.03600 0.00000 ; dist: 13.1687 a.u. (d/a= 6.9686 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 -11.03600 -0.00000 ; dist: 13.1687 a.u. (d/a= 6.9686 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -11.03600 -0.00000 ; dist: 13.1687 a.u. (d/a= 6.9686 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 11.03600 0.00000 ; dist: 13.1687 a.u. (d/a= 6.9686 )[ 1 ] + Neighbor 8 (type 8) at -12.74328 -0.00000 -0.00000 ; dist: 13.1687 a.u. (d/a= 6.9686 )[ 1 ] + Neighbor 7 (type 7) at 12.74328 0.00000 0.00000 ; dist: 13.1687 a.u. (d/a= 6.9686 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 11.03600 -6.64050 ; dist: 13.1687 a.u. (d/a= 6.9686 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 -11.03600 -6.64050 ; dist: 13.1687 a.u. (d/a= 6.9686 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -11.03600 -6.64050 ; dist: 13.1687 a.u. (d/a= 6.9686 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 11.03600 -6.64050 ; dist: 13.1687 a.u. (d/a= 6.9686 )[ 1 ] + Neighbor 7 (type 7) at 12.74328 0.00000 -6.64050 ; dist: 13.1687 a.u. (d/a= 6.9686 )[ 1 ] + Neighbor 8 (type 8) at -12.74328 -0.00000 -6.64050 ; dist: 13.1687 a.u. (d/a= 6.9686 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 0.00000 9.96075 ; dist: 13.2810 a.u. (d/a= 7.0280 )[ 1 ] + Neighbor 9 (type 9) at 0.00000 0.00000 -16.60124 ; dist: 13.2810 a.u. (d/a= 7.0280 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 13.28734 -3.32025 ; dist: 13.8477 a.u. (d/a= 7.3279 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 13.28734 -3.32025 ; dist: 13.8477 a.u. (d/a= 7.3279 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 -10.02069 -3.32025 ; dist: 13.8477 a.u. (d/a= 7.3279 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 -10.02069 -3.32025 ; dist: 13.8477 a.u. (d/a= 7.3279 )[ 1 ] + Neighbor 4 (type 4) at -13.45690 -3.26666 -3.32025 ; dist: 13.8477 a.u. (d/a= 7.3279 )[ 1 ] + Neighbor 5 (type 5) at 13.45690 -3.26666 -3.32025 ; dist: 13.8477 a.u. (d/a= 7.3279 )[ 1 ] + Neighbor 6 (type 6) at -0.00000 -4.50269 9.96075 ; dist: 14.0235 a.u. (d/a= 7.4209 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 2.25134 9.96075 ; dist: 14.0235 a.u. (d/a= 7.4209 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 2.25134 9.96075 ; dist: 14.0235 a.u. (d/a= 7.4209 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 2.25134 -16.60124 ; dist: 14.0235 a.u. (d/a= 7.4209 )[ 1 ] + Neighbor 6 (type 6) at -0.00000 -4.50269 -16.60124 ; dist: 14.0235 a.u. (d/a= 7.4209 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 2.25134 -16.60124 ; dist: 14.0235 a.u. (d/a= 7.4209 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 9.65650 6.64050 ; dist: 14.0774 a.u. (d/a= 7.4494 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 9.65650 -13.28099 ; dist: 14.0774 a.u. (d/a= 7.4494 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 9.65650 6.64050 ; dist: 14.0774 a.u. (d/a= 7.4494 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 -2.75900 6.64050 ; dist: 14.0774 a.u. (d/a= 7.4494 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 -6.89750 6.64050 ; dist: 14.0774 a.u. (d/a= 7.4494 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 -2.75900 6.64050 ; dist: 14.0774 a.u. (d/a= 7.4494 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 9.65650 -13.28099 ; dist: 14.0774 a.u. (d/a= 7.4494 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 -2.75900 -13.28099 ; dist: 14.0774 a.u. (d/a= 7.4494 )[ 1 ] + Neighbor 1 (type 1) at -7.16809 -6.89750 -13.28099 ; dist: 14.0774 a.u. (d/a= 7.4494 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 -2.75900 -13.28099 ; dist: 14.0774 a.u. (d/a= 7.4494 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 -6.89750 6.64050 ; dist: 14.0774 a.u. (d/a= 7.4494 )[ 1 ] + Neighbor 2 (type 2) at 7.16809 -6.89750 -13.28099 ; dist: 14.0774 a.u. (d/a= 7.4494 )[ 1 ] + Neighbor 2 (type 2) at -11.94682 -6.89750 -0.00000 ; dist: 14.1889 a.u. (d/a= 7.5085 )[ 1 ] + Neighbor 2 (type 2) at -11.94682 -6.89750 -6.64050 ; dist: 14.1889 a.u. (d/a= 7.5085 )[ 1 ] + Neighbor 1 (type 1) at 11.94682 -6.89750 0.00000 ; dist: 14.1889 a.u. (d/a= 7.5085 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 13.79500 0.00000 ; dist: 14.1889 a.u. (d/a= 7.5085 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 13.79500 -6.64050 ; dist: 14.1889 a.u. (d/a= 7.5085 )[ 1 ] + Neighbor 1 (type 1) at 11.94682 -6.89750 -6.64050 ; dist: 14.1889 a.u. (d/a= 7.5085 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 -3.26666 9.96075 ; dist: 14.8010 a.u. (d/a= 7.8323 )[ 1 ] + Neighbor 6 (type 6) at 0.00000 6.53331 9.96075 ; dist: 14.8010 a.u. (d/a= 7.8323 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -3.26666 9.96075 ; dist: 14.8010 a.u. (d/a= 7.8323 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 -3.26666 -16.60124 ; dist: 14.8010 a.u. (d/a= 7.8323 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -3.26666 -16.60124 ; dist: 14.8010 a.u. (d/a= 7.8323 )[ 1 ] + Neighbor 6 (type 6) at 0.00000 6.53331 -16.60124 ; dist: 14.8010 a.u. (d/a= 7.8323 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 13.28734 3.32025 ; dist: 15.3576 a.u. (d/a= 8.1269 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 13.28734 3.32025 ; dist: 15.3576 a.u. (d/a= 8.1269 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 -10.02069 3.32025 ; dist: 15.3576 a.u. (d/a= 8.1269 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 -10.02069 3.32025 ; dist: 15.3576 a.u. (d/a= 8.1269 )[ 1 ] + Neighbor 4 (type 4) at -13.45690 -3.26666 3.32025 ; dist: 15.3576 a.u. (d/a= 8.1269 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 13.28734 -9.96075 ; dist: 15.3576 a.u. (d/a= 8.1269 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 13.28734 -9.96075 ; dist: 15.3576 a.u. (d/a= 8.1269 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 -10.02069 -9.96075 ; dist: 15.3576 a.u. (d/a= 8.1269 )[ 1 ] + Neighbor 4 (type 4) at -13.45690 -3.26666 -9.96075 ; dist: 15.3576 a.u. (d/a= 8.1269 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 -10.02069 -9.96075 ; dist: 15.3576 a.u. (d/a= 8.1269 )[ 1 ] + Neighbor 5 (type 5) at 13.45690 -3.26666 3.32025 ; dist: 15.3576 a.u. (d/a= 8.1269 )[ 1 ] + Neighbor 5 (type 5) at 13.45690 -3.26666 -9.96075 ; dist: 15.3576 a.u. (d/a= 8.1269 )[ 1 ] + Neighbor 5 (type 5) at -15.21547 2.25134 -3.32025 ; dist: 15.3811 a.u. (d/a= 8.1393 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -14.30266 -3.32025 ; dist: 15.3811 a.u. (d/a= 8.1393 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 12.05131 -3.32025 ; dist: 15.3811 a.u. (d/a= 8.1393 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 12.05131 -3.32025 ; dist: 15.3811 a.u. (d/a= 8.1393 )[ 1 ] + Neighbor 4 (type 4) at 15.21547 2.25134 -3.32025 ; dist: 15.3811 a.u. (d/a= 8.1393 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 -14.30266 -3.32025 ; dist: 15.3811 a.u. (d/a= 8.1393 )[ 1 ] + Neighbor 6 (type 6) at -0.00000 -15.53869 -3.32025 ; dist: 15.5387 a.u. (d/a= 8.2227 )[ 1 ] + Neighbor 4 (type 4) at -13.45690 7.76934 -3.32025 ; dist: 15.5387 a.u. (d/a= 8.2227 )[ 1 ] + Neighbor 5 (type 5) at 13.45690 7.76934 -3.32025 ; dist: 15.5387 a.u. (d/a= 8.2227 )[ 1 ] + Neighbor 2 (type 2) at -11.94682 4.13850 6.64050 ; dist: 16.0957 a.u. (d/a= 8.5175 )[ 1 ] + Neighbor 2 (type 2) at -11.94682 4.13850 -13.28099 ; dist: 16.0957 a.u. (d/a= 8.5175 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -12.41550 6.64050 ; dist: 16.0957 a.u. (d/a= 8.5175 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 8.27700 6.64050 ; dist: 16.0957 a.u. (d/a= 8.5175 )[ 1 ] + Neighbor 1 (type 1) at 11.94682 4.13850 6.64050 ; dist: 16.0957 a.u. (d/a= 8.5175 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 8.27700 6.64050 ; dist: 16.0957 a.u. (d/a= 8.5175 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -12.41550 -13.28099 ; dist: 16.0957 a.u. (d/a= 8.5175 )[ 1 ] + Neighbor 3 (type 3) at -9.55746 8.27700 -13.28099 ; dist: 16.0957 a.u. (d/a= 8.5175 )[ 1 ] + Neighbor 1 (type 1) at 11.94682 4.13850 -13.28099 ; dist: 16.0957 a.u. (d/a= 8.5175 )[ 1 ] + Neighbor 3 (type 3) at 9.55746 8.27700 -13.28099 ; dist: 16.0957 a.u. (d/a= 8.5175 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -12.41550 6.64050 ; dist: 16.0957 a.u. (d/a= 8.5175 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -12.41550 -13.28099 ; dist: 16.0957 a.u. (d/a= 8.5175 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 11.03600 6.64050 ; dist: 16.1743 a.u. (d/a= 8.5591 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 -11.03600 6.64050 ; dist: 16.1743 a.u. (d/a= 8.5591 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -11.03600 6.64050 ; dist: 16.1743 a.u. (d/a= 8.5591 )[ 1 ] + Neighbor 7 (type 7) at 12.74328 0.00000 6.64050 ; dist: 16.1743 a.u. (d/a= 8.5591 )[ 1 ] + Neighbor 8 (type 8) at -12.74328 -0.00000 6.64050 ; dist: 16.1743 a.u. (d/a= 8.5591 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 11.03600 6.64050 ; dist: 16.1743 a.u. (d/a= 8.5591 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 11.03600 -13.28099 ; dist: 16.1743 a.u. (d/a= 8.5591 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 -11.03600 -13.28099 ; dist: 16.1743 a.u. (d/a= 8.5591 )[ 1 ] + Neighbor 8 (type 8) at 6.37164 11.03600 -13.28099 ; dist: 16.1743 a.u. (d/a= 8.5591 )[ 1 ] + Neighbor 7 (type 7) at -6.37164 -11.03600 -13.28099 ; dist: 16.1743 a.u. (d/a= 8.5591 )[ 1 ] + Neighbor 7 (type 7) at 12.74328 0.00000 -13.28099 ; dist: 16.1743 a.u. (d/a= 8.5591 )[ 1 ] + Neighbor 8 (type 8) at -12.74328 -0.00000 -13.28099 ; dist: 16.1743 a.u. (d/a= 8.5591 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 7.76934 9.96075 ; dist: 16.3939 a.u. (d/a= 8.6753 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 -8.78466 9.96075 ; dist: 16.3939 a.u. (d/a= 8.6753 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 1.01531 9.96075 ; dist: 16.3939 a.u. (d/a= 8.6753 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 7.76934 9.96075 ; dist: 16.3939 a.u. (d/a= 8.6753 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 1.01531 9.96075 ; dist: 16.3939 a.u. (d/a= 8.6753 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 7.76934 -16.60124 ; dist: 16.3939 a.u. (d/a= 8.6753 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 -8.78466 9.96075 ; dist: 16.3939 a.u. (d/a= 8.6753 )[ 1 ] + Neighbor 4 (type 4) at -3.89944 -8.78466 -16.60124 ; dist: 16.3939 a.u. (d/a= 8.6753 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 7.76934 -16.60124 ; dist: 16.3939 a.u. (d/a= 8.6753 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 1.01531 -16.60124 ; dist: 16.3939 a.u. (d/a= 8.6753 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 1.01531 -16.60124 ; dist: 16.3939 a.u. (d/a= 8.6753 )[ 1 ] + Neighbor 5 (type 5) at 3.89944 -8.78466 -16.60124 ; dist: 16.3939 a.u. (d/a= 8.6753 )[ 1 ] + Neighbor 5 (type 5) at -15.21547 2.25134 3.32025 ; dist: 16.7534 a.u. (d/a= 8.8655 )[ 1 ] + Neighbor 5 (type 5) at -15.21547 2.25134 -9.96075 ; dist: 16.7534 a.u. (d/a= 8.8655 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -14.30266 3.32025 ; dist: 16.7534 a.u. (d/a= 8.8655 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 12.05131 3.32025 ; dist: 16.7534 a.u. (d/a= 8.8655 )[ 1 ] + Neighbor 4 (type 4) at 15.21547 2.25134 3.32025 ; dist: 16.7534 a.u. (d/a= 8.8655 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 -14.30266 3.32025 ; dist: 16.7534 a.u. (d/a= 8.8655 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 12.05131 3.32025 ; dist: 16.7534 a.u. (d/a= 8.8655 )[ 1 ] + Neighbor 4 (type 4) at 5.65801 -14.30266 -9.96075 ; dist: 16.7534 a.u. (d/a= 8.8655 )[ 1 ] + Neighbor 6 (type 6) at -9.55746 12.05131 -9.96075 ; dist: 16.7534 a.u. (d/a= 8.8655 )[ 1 ] + Neighbor 4 (type 4) at 15.21547 2.25134 -9.96075 ; dist: 16.7534 a.u. (d/a= 8.8655 )[ 1 ] + Neighbor 6 (type 6) at 9.55746 12.05131 -9.96075 ; dist: 16.7534 a.u. (d/a= 8.8655 )[ 1 ] + Neighbor 5 (type 5) at -5.65801 -14.30266 -9.96075 ; dist: 16.7534 a.u. (d/a= 8.8655 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -1.37950 13.28099 ; dist: 16.8289 a.u. (d/a= 8.9055 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -1.37950 13.28099 ; dist: 16.8289 a.u. (d/a= 8.9055 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 2.75900 13.28099 ; dist: 16.8289 a.u. (d/a= 8.9055 )[ 1 ] + Neighbor 2 (type 2) at -2.38936 -1.37950 -19.92149 ; dist: 16.8289 a.u. (d/a= 8.9055 )[ 1 ] + Neighbor 1 (type 1) at 2.38936 -1.37950 -19.92149 ; dist: 16.8289 a.u. (d/a= 8.9055 )[ 1 ] + Neighbor 3 (type 3) at 0.00000 2.75900 -19.92149 ; dist: 16.8289 a.u. (d/a= 8.9055 )[ 1 ] + Neighbor 6 (type 6) at -0.00000 -15.53869 3.32025 ; dist: 16.8981 a.u. (d/a= 8.9421 )[ 1 ] + Neighbor 4 (type 4) at -13.45690 7.76934 3.32025 ; dist: 16.8981 a.u. (d/a= 8.9421 )[ 1 ] + Neighbor 4 (type 4) at -13.45690 7.76934 -9.96075 ; dist: 16.8981 a.u. (d/a= 8.9421 )[ 1 ] + Neighbor 6 (type 6) at -0.00000 -15.53869 -9.96075 ; dist: 16.8981 a.u. (d/a= 8.9421 )[ 1 ] + Neighbor 5 (type 5) at 13.45690 7.76934 3.32025 ; dist: 16.8981 a.u. (d/a= 8.9421 )[ 1 ] + Neighbor 5 (type 5) at 13.45690 7.76934 -9.96075 ; dist: 16.8981 a.u. (d/a= 8.9421 )[ 1 ] + ----- END of the table of neighbours ----- + N distinct sites: 9 + distinct sites: 1 2 3 4 5 6 7 8 9 + indices for type 1 [up] 1 2 3 4 5 + indices for type 1 [dn] 6 7 8 9 10 + indices for type 2 [up] 11 12 13 14 15 + indices for type 2 [dn] 16 17 18 19 20 + indices for type 3 [up] 21 22 23 24 25 + indices for type 3 [dn] 26 27 28 29 30 + indices for type 4 [up] 31 32 33 34 35 + indices for type 4 [dn] 36 37 38 39 40 + indices for type 5 [up] 41 42 43 44 45 + indices for type 5 [dn] 46 47 48 49 50 + indices for type 6 [up] 51 52 53 54 55 + indices for type 6 [dn] 56 57 58 59 60 + indices for type 7 [up] 61 62 63 64 65 + indices for type 7 [dn] 66 67 68 69 70 + indices for type 8 [up] 71 72 73 74 75 + indices for type 8 [dn] 76 77 78 79 80 + indices for type 9 [up] 81 82 83 84 85 + indices for type 9 [dn] 86 87 88 89 90 + Number of indices for each type 5 5 5 + 5 5 5 5 5 5 + maximal dimension 5 + + On-site exchange splitting (Delta) at the central atom (i\omega_n=1) + Re + -0.01193 0.00000 -0.00000 -0.00000 0.00001 + 0.00000 -0.01017 0.00000 -0.00000 0.00000 + -0.00000 0.00000 -0.00787 -0.00000 -0.00000 + -0.00000 -0.00000 -0.00000 -0.01017 -0.00000 + 0.00001 0.00000 -0.00000 -0.00000 -0.01193 + Im + 0.00000 0.00000 -0.00000 -0.00000 -0.00001 + -0.00000 0.00000 -0.00000 -0.00000 0.00000 + 0.00000 0.00000 0.00000 0.00000 -0.00000 + 0.00000 0.00000 -0.00000 0.00000 -0.00000 + 0.00001 -0.00000 0.00000 0.00000 0.00000 + + Spin moment at the central site 0.01096 + J0_2 [mRy] -0.029602 + J0_1 [mRy] -0.000480 + J0 [mRy] (VERY rough) -0.030082 + NOTE: J0 is calculated without correct asymptotics of G + + ----- Table of calculated Jij parameters ----- + Neighbor dist.[au] Jij [mRy] + 1 4.31696 -0.000582 + 2 4.31696 -0.000582 + 3 4.31696 -0.000581 + 4 4.31696 -0.000581 + 5 4.31696 -0.000581 + 6 4.31696 -0.000581 + 7 4.50269 0.009829 + 8 4.50269 0.009829 + 9 4.50269 0.009818 + 10 6.53331 -0.001043 + 11 6.53331 -0.001027 + 12 6.53331 -0.001027 + 13 6.64050 0.000003 + 14 6.64050 0.000003 + 15 7.18483 0.000002 + 16 7.18483 0.000002 + 17 7.18483 0.000002 + 18 7.18483 0.000002 + 19 7.18483 0.000002 + 20 7.18483 0.000002 + 21 7.18483 0.000002 + 22 7.18483 0.000002 + 23 7.18483 0.000002 + 24 7.18483 0.000002 + 25 7.18483 0.000002 + 26 7.18483 0.000002 + 27 8.02312 -0.000007 + 28 8.02312 -0.000007 + 29 8.02312 0.000002 + 30 8.02312 -0.000007 + 31 8.02312 -0.000007 + 32 8.02312 0.000002 + 33 8.91812 0.000003 + 34 8.91812 0.000003 + 35 8.91812 0.000003 + 36 8.91812 0.000003 + 37 8.91812 0.000003 + 38 8.91812 0.000003 + 39 9.31560 0.001208 + 40 9.31560 0.001207 + 41 9.31560 0.001207 + 42 9.31560 0.001208 + 43 9.31560 0.001207 + 44 9.31560 0.001207 + 45 9.61123 -0.000127 + 46 9.61123 -0.000121 + 47 9.61123 -0.000121 + 48 9.61123 -0.000128 + 49 9.61123 -0.000128 + 50 9.61123 -0.000127 + 51 10.33579 -0.000004 + 52 10.33579 -0.000004 + 53 10.33579 -0.000004 + 54 10.33579 -0.000004 + 55 10.33579 -0.000004 + 56 10.33579 -0.000004 + 57 10.48719 0.000002 + 58 10.48719 0.000002 + 59 10.48719 0.000002 + 60 10.48719 0.000002 + 61 10.48719 0.000002 + 62 10.48719 0.000002 + 63 10.48719 0.000002 + 64 10.48719 0.000002 + 65 10.48719 0.000002 + 66 10.48719 0.000002 + 67 10.48719 0.000002 + 68 10.48719 0.000002 + 69 11.03600 -0.000000 + 70 11.03600 -0.000000 + 71 11.03600 -0.000000 + 72 11.03600 -0.000000 + 73 11.03600 -0.000000 + 74 11.03600 -0.000000 + 75 11.68212 0.000024 + 76 11.68212 0.000024 + 77 11.68212 0.000022 + 78 11.68212 0.000022 + 79 11.68212 0.000020 + 80 11.68212 0.000020 + 81 11.68212 0.000024 + 82 11.68212 0.000022 + 83 11.68212 0.000022 + 84 11.68212 0.000020 + 85 11.68212 0.000020 + 86 11.68212 0.000024 + 87 11.82431 0.000000 + 88 11.82431 0.000000 + 89 11.82431 0.000000 + 90 11.82431 0.000000 + 91 11.82431 0.000000 + 92 11.82431 0.000000 + 93 11.82431 0.000000 + 94 11.82431 0.000000 + 95 11.82431 0.000000 + 96 11.82431 0.000000 + 97 11.82431 0.000000 + 98 11.82431 0.000000 + 99 12.87981 0.000000 + 100 12.87981 0.000000 + 101 12.87981 0.000000 + 102 12.87981 0.000000 + 103 12.87981 0.000000 + 104 12.87981 0.000000 + 105 12.87981 0.000000 + 106 12.87981 0.000000 + 107 12.87981 0.000000 + 108 12.87981 0.000000 + 109 12.87981 0.000000 + 110 12.87981 0.000000 + 111 12.95088 -0.000002 + 112 12.95088 -0.000002 + 113 12.95088 -0.000002 + 114 12.95088 -0.000002 + 115 12.95088 -0.000002 + 116 12.95088 -0.000002 + 117 13.07202 0.000000 + 118 13.07202 0.000000 + 119 13.07202 0.000000 + 120 13.07202 0.000000 + 121 13.07202 0.000000 + 122 13.07202 0.000000 + 123 13.07202 0.000000 + 124 13.07202 0.000000 + 125 13.07202 0.000000 + 126 13.07202 0.000000 + 127 13.07202 0.000000 + 128 13.07202 0.000000 + 129 13.16872 -0.000000 + 130 13.16872 -0.000000 + 131 13.16872 -0.000000 + 132 13.16872 -0.000000 + 133 13.16872 -0.000000 + 134 13.16872 -0.000000 + 135 13.16872 -0.000000 + 136 13.16872 -0.000000 + 137 13.16872 -0.000000 + 138 13.16872 -0.000000 + 139 13.16872 -0.000000 + 140 13.16872 -0.000000 + 141 13.28099 0.000000 + 142 13.28099 0.000000 + 143 13.84771 -0.000196 + 144 13.84771 -0.000197 + 145 13.84771 -0.000197 + 146 13.84771 -0.000197 + 147 13.84771 -0.000197 + 148 13.84771 -0.000196 + 149 14.02352 -0.000016 + 150 14.02352 -0.000016 + 151 14.02352 -0.000016 + 152 14.02352 -0.000016 + 153 14.02352 -0.000016 + 154 14.02352 -0.000016 + 155 14.07741 0.000004 + 156 14.07741 0.000004 + 157 14.07741 0.000004 + 158 14.07741 0.000004 + 159 14.07741 0.000004 + 160 14.07741 0.000004 + 161 14.07741 0.000004 + 162 14.07741 0.000004 + 163 14.07741 0.000004 + 164 14.07741 0.000004 + 165 14.07741 0.000004 + 166 14.07741 0.000004 + 167 14.18894 -0.000003 + 168 14.18894 -0.000003 + 169 14.18894 -0.000003 + 170 14.18894 -0.000003 + 171 14.18894 -0.000003 + 172 14.18894 -0.000003 + 173 14.80098 0.000130 + 174 14.80098 0.000130 + 175 14.80098 0.000130 + 176 14.80098 0.000130 + 177 14.80098 0.000130 + 178 14.80098 0.000130 + 179 15.35758 -0.000033 + 180 15.35758 -0.000033 + 181 15.35758 -0.000033 + 182 15.35758 -0.000032 + 183 15.35758 -0.000032 + 184 15.35758 -0.000033 + 185 15.35758 -0.000033 + 186 15.35758 -0.000033 + 187 15.35758 -0.000032 + 188 15.35758 -0.000032 + 189 15.35758 -0.000033 + 190 15.35758 -0.000033 + 191 15.38113 0.000021 + 192 15.38113 0.000020 + 193 15.38113 0.000020 + 194 15.38113 0.000020 + 195 15.38113 0.000020 + 196 15.38113 0.000021 + 197 15.53869 0.000009 + 198 15.53869 0.000009 + 199 15.53869 0.000007 + 200 16.09566 -0.000000 + 201 16.09566 -0.000000 + 202 16.09566 -0.000000 + 203 16.09566 -0.000000 + 204 16.09566 -0.000000 + 205 16.09566 -0.000000 + 206 16.09566 -0.000000 + 207 16.09566 -0.000000 + 208 16.09566 -0.000000 + 209 16.09566 -0.000000 + 210 16.09566 -0.000000 + 211 16.09566 -0.000000 + 212 16.17429 0.000000 + 213 16.17429 0.000000 + 214 16.17429 0.000000 + 215 16.17429 0.000000 + 216 16.17429 0.000000 + 217 16.17429 0.000000 + 218 16.17429 0.000000 + 219 16.17429 0.000000 + 220 16.17429 0.000000 + 221 16.17429 0.000000 + 222 16.17429 0.000000 + 223 16.17429 0.000000 + 224 16.39392 -0.000041 + 225 16.39392 -0.000042 + 226 16.39392 -0.000042 + 227 16.39392 -0.000042 + 228 16.39392 -0.000042 + 229 16.39392 -0.000041 + 230 16.39392 -0.000041 + 231 16.39392 -0.000042 + 232 16.39392 -0.000042 + 233 16.39392 -0.000042 + 234 16.39392 -0.000042 + 235 16.39392 -0.000041 + 236 16.75337 -0.000012 + 237 16.75337 -0.000012 + 238 16.75337 -0.000012 + 239 16.75337 -0.000012 + 240 16.75337 -0.000013 + 241 16.75337 -0.000012 + 242 16.75337 -0.000013 + 243 16.75337 -0.000012 + 244 16.75337 -0.000012 + 245 16.75337 -0.000013 + 246 16.75337 -0.000013 + 247 16.75337 -0.000012 + 248 16.82894 -0.000001 + 249 16.82894 -0.000001 + 250 16.82894 -0.000001 + 251 16.82894 -0.000001 + 252 16.82894 -0.000001 + 253 16.82894 -0.000001 + 254 16.89814 0.000007 + 255 16.89814 0.000007 + 256 16.89814 0.000007 + 257 16.89814 0.000007 + 258 16.89814 0.000007 + 259 16.89814 0.000007 + ------------------ END --------------------- + + Positive Jij = FM coupling + Negative Jij = AFM coupling + + Signs are already flipped according to the spin directions. + Assumed magnetic order (types): 1.0 1.0 1.0 1.0 1.0 1.0 -1.0 -1.0 -1.0 + TO BE CHECKED WHEN THERE ARE SEVERAL L-ORBITALS PER SITE + + +---------------------------- END OF BRIANNA -----------------------------+ + + + TIME: DMFT: 4.193m in, 5.542m added, 9.735m total + ***main: Stop before density. + + TIME: rspt: 0.007m in, 9.728m added, 9.735m total + + Cpulog for DIAGONAL: + Total Cholesky + + .11246 .01485 + diff --git a/data/CrNiP/RSPt/Jij/out_last b/data/CrNiP/RSPt/Jij/out_last new file mode 100644 index 0000000..0ecb54b --- /dev/null +++ b/data/CrNiP/RSPt/Jij/out_last @@ -0,0 +1,8635 @@ + MPI RSPT + RSPt version number: rspt.6.0102221136 + Git hash of master, current: exported + compiler flags : -O2 -ftz -xHost -Nverbose -Nmkl -Nmpi -mkl=sequential + + MPI Task Configuration + Tasks in k-point parallelization: 120 + Tasks in intra-k-point parallelization: 1 + Total MPI tasks: 120 + FFT Configuration + single-threaded FFTW3 + + + + + RSPT + OUTPUT for : + LABEL + time date host + 02.02 16 Feb 2022 n1850 + +c Parameters (para.glo): + integer ncqpar, ntppar, nclpar, nlmpar, nsdpar, nthpar + > , nchpar, norpar, nrppar, nktpar, nttpar, nespar + > , ntlpar, nylpar, optpar, nptpar, ntepar + parameter ( + > ncqpar= N/A + > , ntppar= 9, nclpar= 9 + > , nlmpar= 8, nsdpar= 2 + > , nthpar= 729, nchpar= 153 + > , norpar= 96, nrppar= 543 + > , nktpar= 8000, nttpar= 0 + > , nespar= 2, ntlpar= 3 + > , nylpar= 48, optpar= 5000 + > ) + parameter (nptpar = nrppar + 100, ntepar = ntlpar * nespar) +c fix these + integer nftpar, nprpar, nkwpar, newpar, nutpar + parameter (nftpar=512, nprpar=9, nkwpar=1, newpar=1, nutpar=1) + + ntype lm lmwp valence + 9 8 8 111.0 + warpin warpmt pmix + T T 0.050 + fulrel spipol iterations + F T 1 + control variables : + + 1 + 2 + 3 + 4 + 5 + 6 + 7 + FFTFFFFFTFFFFFFFFFFFTFTFFFFFFFFTFFFFTFFFFFFFTFFFFFFFFFFFFFFFTFFFFFTTFFFF + + Exchange-Correlation function ... + Perdew and Wang 1992 + with PBE 96 gradient corrections + + ntl . nes . . . . log(epst) + 3 1 2 1 1 0.0 0.0 -38.000 + tail ( t )**2 ( tR )**2 . ? . . . + 1 -0.2000000 -24.3586610 0.000 0 0 0 1 + 2 -1.1000000 -133.9726353 0.000 0 0 0 1 + 3 -2.0000000 -243.5866097 0.000 0 0 0 1 + + Bravais lattice basis / 11.0360004 ... R(i,j) = R_i(j) + .866025403784439 .000000000000010 .000000000000000 + -.500000000000000 1.00000000000000 .000000000000000 + .000000000000000 .000000000000001 .601712328767123 + + Reciprocal lattice basis * 11.0360004 / twopi ... G(i,j) = G_i(j) + 1.15470053837924 .577350269189622 -.000000000000001 + -.000000000000011 .999999999999994 -.000000000000001 + .000000000000000 .000000000000000 1.66192373363688 + + unit cell volume: + .521098162482626 * 11.0360004**3 + .124403022592820 * 11.0360004**3 * 4pi/3 + + Procedures: + Diagonalization ... 2 + + Brillouin zone integration ... + + Brillouin zone vectors : 1 point sets + set nkbz iwsum + 1 8000 8000 + + Integration method: + Special points with Fermi smearing ... + kT(mRy) Ecut/kT + 2.000 564.000 + Spin axis ... + x y z + 0.00000000000000 0.00000000000000 0.00000000000000 + alpha beta gamma + 0.00000000000000 0.00000000000000 0.00000000000000 + Field strength Field star Mix Ratio + 0.0000 1 0.100000 + Type Z e Sites Harmonics + 1 28.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0880900 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 2.723071123E-06 543 + G*t/2pi: 1 2 3 + 2.5000000000000E-01 0.0000000000000E+00 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 2 28.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0880900 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 2.723071123E-06 543 + G*t/2pi: 1 2 3 + -2.4999999999990E-01-2.5000000000000E-01 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 3 28.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0880900 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 2.723071123E-06 543 + G*t/2pi: 1 2 3 + 0.0000000000000E+00 2.5000000000000E-01 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 4 24.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0429577 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 3.254078669E-06 535 + G*t/2pi: 1 2 3 + -4.0800000000000E-01 0.0000000000000E+00 5.0000000000000E-01 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 5 24.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0429577 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 3.254078669E-06 535 + G*t/2pi: 1 2 3 + 4.0800000000001E-01 4.0800000000000E-01 5.0000000000000E-01 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 6 24.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0429577 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 3.254078669E-06 535 + G*t/2pi: 1 2 3 + 0.0000000000000E+00-4.0800000000000E-01 5.0000000000000E-01 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 7 15.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 1.9188321 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 4.793339159E-06 517 + G*t/2pi: 1 2 3 + 3.3333333333333E-01-3.3333333333333E-01 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + Valence levels: + e l spin n i + 1 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 8 15.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 1.9188321 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 4.793339159E-06 517 + G*t/2pi: 1 2 3 + -3.3333333333333E-01 3.3333333333333E-01 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + Valence levels: + e l spin n i + 1 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 9 15.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 1.9188321 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 4.793339159E-06 517 + G*t/2pi: 1 2 3 + 0.0000000000000E+00 0.0000000000000E+00-4.9999999999999E-01 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + Valence levels: + e l spin n i + 1 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + + Valence Basis Functions. + Bases MD EV + 96 492 278 + t a l e tail + 1 1 0 1 1 + 1 1 0 1 2 + 1 1 0 1 3 + 1 1 1 1 1 + 1 1 1 1 2 + 1 1 1 1 3 + 1 1 2 1 1 + 1 1 2 1 2 + 1 1 0 2 1 + 1 1 0 2 2 + 1 1 1 2 1 + 1 1 1 2 2 + 2 1 0 1 1 + 2 1 0 1 2 + 2 1 0 1 3 + 2 1 1 1 1 + 2 1 1 1 2 + 2 1 1 1 3 + 2 1 2 1 1 + 2 1 2 1 2 + 2 1 0 2 1 + 2 1 0 2 2 + 2 1 1 2 1 + 2 1 1 2 2 + 3 1 0 1 1 + 3 1 0 1 2 + 3 1 0 1 3 + 3 1 1 1 1 + 3 1 1 1 2 + 3 1 1 1 3 + 3 1 2 1 1 + 3 1 2 1 2 + 3 1 0 2 1 + 3 1 0 2 2 + 3 1 1 2 1 + 3 1 1 2 2 + 4 1 0 1 1 + 4 1 0 1 2 + 4 1 0 1 3 + 4 1 1 1 1 + 4 1 1 1 2 + 4 1 1 1 3 + 4 1 2 1 1 + 4 1 2 1 2 + 4 1 0 2 1 + 4 1 0 2 2 + 4 1 1 2 1 + 4 1 1 2 2 + 5 1 0 1 1 + 5 1 0 1 2 + 5 1 0 1 3 + 5 1 1 1 1 + 5 1 1 1 2 + 5 1 1 1 3 + 5 1 2 1 1 + 5 1 2 1 2 + 5 1 0 2 1 + 5 1 0 2 2 + 5 1 1 2 1 + 5 1 1 2 2 + 6 1 0 1 1 + 6 1 0 1 2 + 6 1 0 1 3 + 6 1 1 1 1 + 6 1 1 1 2 + 6 1 1 1 3 + 6 1 2 1 1 + 6 1 2 1 2 + 6 1 0 2 1 + 6 1 0 2 2 + 6 1 1 2 1 + 6 1 1 2 2 + 7 1 0 1 1 + 7 1 0 1 2 + 7 1 0 1 3 + 7 1 1 1 1 + 7 1 1 1 2 + 7 1 1 1 3 + 7 1 2 1 1 + 7 1 2 1 2 + 8 1 0 1 1 + 8 1 0 1 2 + 8 1 0 1 3 + 8 1 1 1 1 + 8 1 1 1 2 + 8 1 1 1 3 + 8 1 2 1 1 + 8 1 2 1 2 + 9 1 0 1 1 + 9 1 0 1 2 + 9 1 0 1 3 + 9 1 1 1 1 + 9 1 1 1 2 + 9 1 1 1 3 + 9 1 2 1 1 + 9 1 2 1 2 + + unit cell volume: 700.413751849785 + radius of V/N: 2.64854800 + muffin tins interstitial v(I)/vcell + 310.338420374064 390.075331475720 .556921291801504 + FT initialization done + + Shift unit cell vectors. In Wyckof coordinates, : + a dx dy dz + 1 .000000000000000 .000000000000000 .000000000000000 + 2 .000000000000000 .000000000000000 .000000000000000 + 3 .000000000000000 .000000000000000 .000000000000000 + 4 .000000000000000 .000000000000000 .000000000000000 + 5 .000000000000000 .000000000000000 .000000000000000 + 6 .000000000000000 .000000000000000 .000000000000000 + 7 .000000000000000 .000000000000000 .000000000000000 + 8 .000000000000000 .000000000000000 .000000000000000 + 9 .000000000000000 .000000000000000 .000000000000000 + + New unit cell vectors in Wyckoff coordinates: + a x y z + 1 .250000000000000 .000000000000000 -.000000000000000 + 2 -.249999999999900 -.249999999999999 -.000000000000000 + 3 -.000000000000000 .250000000000000 .000000000000000 + 4 -.408000000000000 .000000000000000 .500000000000000 + 5 .408000000000010 .408000000000000 .500000000000000 + 6 -.000000000000000 -.408000000000000 .500000000000000 + 7 .333333333333333 -.333333333333333 -.000000000000000 + 8 -.333333333333333 .333333333333333 .000000000000000 + 9 .000000000000000 .000000000000000 -.499999999999990 + Reciprocal lattice read from gvector + + Reciprocal lattice: + Group: 1 Grid(-Mi:Mi): M = ( 24, 24, 14) + stars vectors max * S_a + 69629 69629 80.434778023967 + TIME: RLGEN: 0.008m in, 0.001m added, 0.009m total + + setchi: this lattice lacks inversion symmetry + cut on interstitial potential: 0.1110223024625E-15 + TIME: SETCHI: 0.009m in, 0.000m added, 0.009m total + + Bravais lattice: + Group: 1 Grid(-Mi:Mi): M = ( 24, 24, 14) + stars vectors max / S_a + 69629 69629 176.73192687591 + TIME: BLGEN: 0.009m in, 0.000m added, 0.009m total + + Nearest neighbors: min_{b+R} |b+R-a|, |b+R-a| < 1.1 (min|R|= 6.6404975) + ta tb d/L 2S/d d(au) d(A) a b + 1 7 .3818813079 .9507597573 4.21444 2.23018 1 7 + 8 .3818813079 .9507597573 4.21444 2.23018 1 8 + 9 .3911705914 .9281816873 4.31695 2.28443 1 9 + 2 .4330127018 .8739103171 4.77872 2.52879 1 2 + 3 .4330127018 .8739103171 4.77872 2.52879 1 3 + 4 .4554980039 .8217922244 5.02687 2.66010 1 4 + 5 .4663458283 .8026762440 5.14659 2.72345 1 5 + 6 .4663458283 .8026762440 5.14659 2.72345 1 6 + 1 .6017123287 .6288956525 6.64049 3.51400 1 1 + 2 8 .3818813079 .9507597573 4.21444 2.23018 2 8 + 7 .3818813079 .9507597573 4.21444 2.23018 2 7 + 9 .3911705914 .9281816873 4.31695 2.28443 2 9 + 1 .4330127018 .8739103171 4.77872 2.52879 2 1 + 3 .4330127018 .8739103171 4.77872 2.52879 2 3 + 5 .4554980039 .8217922244 5.02687 2.66010 2 5 + 6 .4663458283 .8026762440 5.14659 2.72345 2 6 + 4 .4663458283 .8026762440 5.14659 2.72345 2 4 + 2 .6017123287 .6288956525 6.64049 3.51400 2 2 + 3 8 .3818813079 .9507597573 4.21444 2.23018 3 8 + 7 .3818813079 .9507597573 4.21444 2.23018 3 7 + 9 .3911705914 .9281816873 4.31695 2.28443 3 9 + 1 .4330127018 .8739103171 4.77872 2.52879 3 1 + 2 .4330127018 .8739103171 4.77872 2.52879 3 2 + 6 .4554980039 .8217922244 5.02687 2.66010 3 6 + 4 .4663458283 .8026762440 5.14659 2.72345 3 4 + 5 .4663458283 .8026762440 5.14659 2.72345 3 5 + 3 .6017123287 .6288956525 6.64049 3.51400 3 3 + 4 9 .4080000000 .8798721321 4.50268 2.38272 4 9 + 8 .4269798180 .8407606514 4.71214 2.49356 4 8 + 7 .4269798180 .8407606514 4.71214 2.49356 4 7 + 1 .4554980039 .8217922244 5.02687 2.66010 4 1 + 3 .4663458283 .8026762440 5.14659 2.72345 4 3 + 2 .4663458283 .8026762440 5.14659 2.72345 4 2 + 5 .5247780483 .7055081084 5.79145 3.06470 4 5 + 6 .5247780483 .7055081084 5.79145 3.06470 4 6 + 4 .6017123287 .6153026130 6.64049 3.51400 4 4 + 5 9 .4080000000 .8798721321 4.50268 2.38272 5 9 + 8 .4269798180 .8407606514 4.71214 2.49356 5 8 + 7 .4269798180 .8407606514 4.71214 2.49356 5 7 + 2 .4554980039 .8217922244 5.02687 2.66010 5 2 + 1 .4663458283 .8026762440 5.14659 2.72345 5 1 + 3 .4663458283 .8026762440 5.14659 2.72345 5 3 + 4 .5247780483 .7055081084 5.79145 3.06470 5 4 + 6 .5247780483 .7055081084 5.79145 3.06470 5 6 + 5 .6017123287 .6153026130 6.64049 3.51400 5 5 + 6 9 .4080000000 .8798721321 4.50268 2.38272 6 9 + 7 .4269798180 .8407606514 4.71214 2.49356 6 7 + 8 .4269798180 .8407606514 4.71214 2.49356 6 8 + 3 .4554980039 .8217922244 5.02687 2.66010 6 3 + 2 .4663458283 .8026762440 5.14659 2.72345 6 2 + 1 .4663458283 .8026762440 5.14659 2.72345 6 1 + 5 .5247780483 .7055081084 5.79145 3.06470 6 5 + 4 .5247780483 .7055081084 5.79145 3.06470 6 4 + 6 .6017123287 .6153026130 6.64049 3.51400 6 6 + 7 1 .3818813079 .9507597573 4.21444 2.23018 7 1 + 3 .3818813079 .9507597573 4.21444 2.23018 7 3 + 2 .3818813079 .9507597573 4.21444 2.23018 7 2 + 6 .4269798180 .8407606514 4.71214 2.49356 7 6 + 4 .4269798180 .8407606514 4.71214 2.49356 7 4 + 5 .4269798180 .8407606514 4.71214 2.49356 7 5 + 8 .5773502691 .6023041994 6.37163 3.37172 7 8 + 7 .6017123287 .5779181762 6.64049 3.51400 7 7 + 9 .6510359168 .5341341125 7.18483 3.80204 7 9 + 8 2 .3818813079 .9507597573 4.21444 2.23018 8 2 + 3 .3818813079 .9507597573 4.21444 2.23018 8 3 + 1 .3818813079 .9507597573 4.21444 2.23018 8 1 + 5 .4269798180 .8407606514 4.71214 2.49356 8 5 + 4 .4269798180 .8407606514 4.71214 2.49356 8 4 + 6 .4269798180 .8407606514 4.71214 2.49356 8 6 + 7 .5773502691 .6023041994 6.37163 3.37172 8 7 + 8 .6017123287 .5779181762 6.64049 3.51400 8 8 + 9 .6510359168 .5341341125 7.18483 3.80204 8 9 + 9 2 .3911705914 .9281816873 4.31695 2.28443 9 2 + 1 .3911705914 .9281816873 4.31695 2.28443 9 1 + 3 .3911705914 .9281816873 4.31695 2.28443 9 3 + 6 .4080000000 .8798721321 4.50268 2.38272 9 6 + 4 .4080000000 .8798721321 4.50268 2.38272 9 4 + 5 .4080000000 .8798721321 4.50268 2.38272 9 5 + 9 .6017123287 .5779181762 6.64049 3.51400 9 9 + 7 .6510359168 .5341341125 7.18483 3.80204 9 7 + 8 .6510359168 .5341341125 7.18483 3.80204 9 8 + TIME: COUNTN: 0.010m in, 0.000m added, 0.010m total + TIME: ORDINSTEP: 0.010m in, 0.001m added, 0.010m total + TIME: INIT_GAUNT: 0.010m in, 0.000m added, 0.010m total + Readpot: + 2 spins in the input potential + 81 harmonics in the input potential for type 1 + 81 harmonics in the input potential for type 2 + 81 harmonics in the input potential for type 3 + 81 harmonics in the input potential for type 4 + 81 harmonics in the input potential for type 5 + 81 harmonics in the input potential for type 6 + 81 harmonics in the input potential for type 7 + 81 harmonics in the input potential for type 8 + 81 harmonics in the input potential for type 9 + 69629 stars in the input potential + TIME: GETPOT: 0.010m in, 0.012m added, 0.022m total + TIME: GETEP: 0.022m in, 0.000m added, 0.022m total + + Muffin tin energies + + type smt nmt sws nws + 1 2.0880900 543 2.0880900 543 + spin Q xl vinf + 1 0.0000000 0.4356983 0.0644281 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222423645 .222423645 .990350033 -1.00000000 2.93980164 -6.35259485 + 3 -6.75909374 -6.75909374 -6.72949965 -6.35259485 -6.72949965 -6.35259485 + 1 4 .387727027 1.16487525 2.03762476 -1.09457861 3.82034709 -5.19611522 + 3 -3.93386825 -3.89715201 -3.82032328 -5.19611522 -3.82032328 -5.19611522 + 2 3 -.686884562 .372878016 .678882133 -1.87032181 + 3 4 -.039149387 3.85664850 4.97353050 -1.36874241 + 4 5 .170802509 6.67509325 8.08631135 -1.43227473 + 5 6 .329436360 9.92361860 11.5947854 -1.50332942 + 6 7 .466896448 13.6487751 15.5705983 -1.57431894 + 7 8 .593307412 17.8610825 20.0307114 -1.64381657 + 8 9 .713209950 22.5631591 24.9802477 -1.71150735 + spin Q xl vinf + 2 0.0000000 0.4436132 0.0977740 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222646517 .222646517 .989525630 -1.00000000 2.93774294 -6.36390734 + 3 -6.77324537 -6.77324537 -6.74381382 -6.36390734 -6.74381382 -6.36390734 + 1 4 .388214227 1.16478875 2.03698829 -1.09513303 3.82038473 -5.21037952 + 3 -3.94683703 -3.91046226 -3.83411524 -5.21037952 -3.83411524 -5.21037952 + 2 3 -.687836191 .364219054 .668947775 -1.88894470 + 3 4 -.034467481 3.85811363 4.97423232 -1.36986917 + 4 5 .176811814 6.67783664 8.08853119 -1.43308419 + 5 6 .336373150 9.92714310 11.5978889 -1.50399678 + 6 7 .474551042 13.6528878 15.5743501 -1.57489600 + 7 8 .601541657 17.8656750 20.0349833 -1.64432792 + 8 9 .721923982 22.5681602 24.9849572 -1.71196743 + + type smt nmt sws nws + 2 2.0880900 543 2.0880900 543 + spin Q xl vinf + 1 0.0000000 0.4356821 0.0644752 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222512130 .222512130 .990436231 -1.00000000 2.93988560 -6.35264170 + 3 -6.75912048 -6.75912048 -6.72952797 -6.35264170 -6.72952797 -6.35264170 + 1 4 .387808497 1.16495761 2.03770644 -1.09457881 3.82043647 -5.19617191 + 3 -3.93388238 -3.89716892 -3.82034480 -5.19617191 -3.82034480 -5.19617191 + 2 3 -.686809134 .372904598 .678892018 -1.87038189 + 3 4 -.039048187 3.85674673 4.97362502 -1.36874172 + 4 5 .170903711 6.67519554 8.08641205 -1.43227373 + 5 6 .329536594 9.92372220 11.5948883 -1.50332839 + 6 7 .466995561 13.6488792 15.5707020 -1.57431794 + 7 8 .593405449 17.8611865 20.0308154 -1.64381562 + 8 9 .713307016 22.5632629 24.9803516 -1.71150645 + spin Q xl vinf + 2 0.0000000 0.4436093 0.0978723 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222721406 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-1.43308419 + 5 6 .336373139 9.92714310 11.5978889 -1.50399678 + 6 7 .474551030 13.6528878 15.5743500 -1.57489600 + 7 8 .601541643 17.8656750 20.0349833 -1.64432791 + 8 9 .721923968 22.5681602 24.9849572 -1.71196743 + + type smt nmt sws nws + 4 2.0429577 535 2.0429577 535 + spin Q xl vinf + 1 0.0000000 0.4892114 0.2370851 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .997730220 .997730220 1.85774665 -1.00000000 3.91053404 -5.15790591 + 3 -4.42953370 -4.42953370 -4.26621482 -5.15790591 -4.26621482 -5.15790591 + 1 4 1.31145839 2.06781957 2.96147818 -1.07205937 4.65333651 -4.17510609 + 3 -2.61643873 -2.45433291 -2.16675209 -4.17510609 -2.16675209 -4.17510609 + 2 3 -.830387721 .464956799 .923605587 -1.75474925 + 3 4 -.159818769 3.81401173 4.94971789 -1.39442434 + 4 5 .096569613 6.80235980 8.25448098 -1.44890323 + 5 6 .285237777 10.2222679 11.9507935 -1.51608167 + 6 7 .444994377 14.1322930 16.1256027 -1.58477256 + 7 8 .589161123 18.5469011 20.8010554 -1.65269574 + 8 9 .723843988 23.4703908 25.9844793 -1.71921977 + spin Q xl vinf + 2 0.0000000 0.5008995 0.1123113 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .845736315 .845736315 1.70611873 -1.00000000 3.75956224 -5.16473470 + 3 -4.60294336 -4.60294336 -4.44154304 -5.16473470 -4.44154304 -5.16473470 + 1 4 1.15453340 1.91303259 2.80793177 -1.07188288 4.50311394 -4.18285570 + 3 -2.78407835 -2.62419963 -2.34007546 -4.18285570 -2.34007546 -4.18285570 + 2 3 -.983957593 .301031317 .754162340 -1.75936321 + 3 4 -.307837744 3.66557300 4.79916058 -1.39336634 + 4 5 -.052180923 6.65600091 8.10711080 -1.44785207 + 5 6 .135182277 10.0766318 11.8046961 -1.51508076 + 6 7 .293551614 13.9868590 15.9800616 -1.58382819 + 7 8 .436402768 18.4013918 20.6556890 -1.65180882 + 8 9 .569894457 23.3246409 25.8390564 -1.71838901 + + type smt nmt sws nws + 5 2.0429577 535 2.0429577 535 + spin Q xl vinf + 1 0.0000000 0.4893249 0.2372821 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .997547220 .997547220 1.85756426 -1.00000000 3.91035085 -5.15786756 + 3 -4.42961971 -4.42961971 -4.26629102 -5.15786756 -4.26629102 -5.15786756 + 1 4 1.31129880 2.06765198 2.96130710 -1.07205977 4.65315178 -4.17506193 + 3 -2.61655407 -2.45443688 -2.16683861 -4.17506193 -2.16683861 -4.17506193 + 2 3 -.830576896 .464815262 .923489046 -1.75472783 + 3 4 -.160036881 3.81380339 4.94952015 -1.39442863 + 4 5 .096349860 6.80214260 8.25427103 -1.44890744 + 5 6 .285019182 10.2220467 11.9505780 -1.51608571 + 6 7 .444777981 14.1320694 16.1253839 -1.58477643 + 7 8 .588947360 18.5466762 20.8008346 -1.65269944 + 8 9 .723633009 23.4701651 25.9842571 -1.71922332 + spin Q xl vinf + 2 0.0000000 0.5009046 0.1121525 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .845570945 .845570945 1.70595284 -1.00000000 3.75938674 -5.16468068 + 3 -4.60301984 -4.60301984 -4.44161036 -5.16468068 -4.44161036 -5.16468068 + 1 4 1.15439149 1.91288253 2.80777679 -1.07188244 4.50293516 -4.18279104 + 3 -2.78418292 -2.62429360 -2.34015357 -4.18279104 -2.34015357 -4.18279104 + 2 3 -.984130394 .300902254 .754053544 -1.75932344 + 3 4 -.308035260 3.66538144 4.79897518 -1.39336731 + 4 5 -.052378992 6.65580262 8.10691559 -1.44785354 + 5 6 .134985438 10.0764311 11.8044971 -1.51508228 + 6 7 .293356432 13.9866571 15.9798608 -1.58382968 + 7 8 .436209291 18.4011895 20.6554874 -1.65181025 + 8 9 .569702601 23.3244387 25.8388544 -1.71839038 + + type smt nmt sws nws + 6 2.0429577 535 2.0429577 535 + spin Q xl vinf + 1 0.0000000 0.4892114 0.2370852 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .997730219 .997730219 1.85774665 -1.00000000 3.91053404 -5.15790592 + 3 -4.42953370 -4.42953370 -4.26621482 -5.15790592 -4.26621482 -5.15790592 + 1 4 1.31145839 2.06781956 2.96147818 -1.07205937 4.65333651 -4.17510610 + 3 -2.61643873 -2.45433292 -2.16675209 -4.17510610 -2.16675209 -4.17510610 + 2 3 -.830387722 .464956798 .923605587 -1.75474925 + 3 4 -.159818770 3.81401173 4.94971789 -1.39442434 + 4 5 .096569611 6.80235979 8.25448098 -1.44890323 + 5 6 .285237775 10.2222679 11.9507935 -1.51608167 + 6 7 .444994375 14.1322930 16.1256027 -1.58477256 + 7 8 .589161121 18.5469011 20.8010554 -1.65269574 + 8 9 .723843986 23.4703908 25.9844793 -1.71921977 + spin Q xl vinf + 2 0.0000000 0.5008995 0.1123114 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .845736314 .845736314 1.70611873 -1.00000000 3.75956224 -5.16473470 + 3 -4.60294337 -4.60294337 -4.44154304 -5.16473470 -4.44154304 -5.16473470 + 1 4 1.15453340 1.91303259 2.80793177 -1.07188288 4.50311394 -4.18285571 + 3 -2.78407835 -2.62419963 -2.34007547 -4.18285571 -2.34007547 -4.18285571 + 2 3 -.983957594 .301031317 .754162340 -1.75936322 + 3 4 -.307837744 3.66557300 4.79916058 -1.39336634 + 4 5 -.052180923 6.65600091 8.10711080 -1.44785207 + 5 6 .135182277 10.0766318 11.8046961 -1.51508076 + 6 7 .293551615 13.9868590 15.9800616 -1.58382819 + 7 8 .436402769 18.4013918 20.6556890 -1.65180882 + 8 9 .569894457 23.3246409 25.8390564 -1.71838901 + + type smt nmt sws nws + 7 1.9188321 517 1.9188321 517 + spin Q xl vinf + 1 0.0000000 0.6309518 0.1836260 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 3 -.985296323 -.985296323 -.238430063 -1.00000000 + 1 3 -.890209942 -.084749055 .807530523 -1.16535353 + 2 3 -.913296819 1.27347305 2.24144933 -1.33403250 + 3 4 -.517465129 4.14277539 5.51099802 -1.36890812 + 4 5 -.274227038 7.42480390 9.11066761 -1.43769773 + 5 6 -.079973501 11.2574160 13.2421263 -1.50944409 + 6 7 .090640242 15.6647559 17.9423628 -1.58033421 + 7 8 .247730535 20.6527516 23.2217573 -1.64952514 + 8 9 .396289810 26.2222644 29.0831235 -1.71685892 + spin Q xl vinf + 2 0.0000000 0.6300894 0.1950957 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 3 -.970190546 -.970190546 -.223790293 -1.00000000 + 1 3 -.874757609 -.069580768 .822174253 -1.16534635 + 2 3 -.897584192 1.28821327 2.25522463 -1.33413063 + 3 4 -.501361435 4.15897339 5.52694283 -1.36880627 + 4 5 -.258290293 7.44132234 9.12716935 -1.43757832 + 5 6 -.064250183 11.2739686 13.2587624 -1.50932987 + 6 7 .106180791 15.6812379 17.9589701 -1.58023063 + 7 8 .263126903 20.6691248 23.2382700 -1.64943294 + 8 9 .411574240 26.2385198 29.0995185 -1.71677729 + + type smt nmt sws nws + 8 1.9188321 517 1.9188321 517 + spin Q xl vinf + 1 0.0000000 0.6309518 0.1836260 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 3 -.985296322 -.985296322 -.238430063 -1.00000000 + 1 3 -.890209942 -.084749054 .807530523 -1.16535353 + 2 3 -.913296819 1.27347305 2.24144933 -1.33403250 + 3 4 -.517465128 4.14277539 5.51099802 -1.36890812 + 4 5 -.274227038 7.42480390 9.11066761 -1.43769773 + 5 6 -.079973500 11.2574160 13.2421263 -1.50944409 + 6 7 .090640242 15.6647559 17.9423628 -1.58033421 + 7 8 .247730536 20.6527516 23.2217573 -1.64952514 + 8 9 .396289811 26.2222644 29.0831235 -1.71685892 + spin Q xl vinf + 2 0.0000000 0.6300894 0.1950957 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 3 -.970190545 -.970190545 -.223790293 -1.00000000 + 1 3 -.874757608 -.069580767 .822174254 -1.16534635 + 2 3 -.897584192 1.28821327 2.25522463 -1.33413063 + 3 4 -.501361435 4.15897339 5.52694283 -1.36880627 + 4 5 -.258290293 7.44132234 9.12716935 -1.43757832 + 5 6 -.064250183 11.2739686 13.2587624 -1.50932987 + 6 7 .106180791 15.6812379 17.9589701 -1.58023063 + 7 8 .263126904 20.6691248 23.2382700 -1.64943294 + 8 9 .411574241 26.2385198 29.0995185 -1.71677729 + + type smt nmt sws nws + 9 1.9188321 517 1.9188321 517 + spin Q xl vinf + 1 0.0000000 0.6250226 0.1469325 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 3 -.993497749 -.993497749 -.246054670 -1.00000000 + 1 3 -.899059386 -.093080020 .799397442 -1.16462009 + 2 3 -.922888142 1.26525662 2.23355697 -1.33310460 + 3 4 -.528114414 4.13364073 5.50213597 -1.36841963 + 4 5 -.285530273 7.41516230 9.10125190 -1.43732439 + 5 6 -.091756960 11.2474037 13.2323072 -1.50913249 + 6 7 .078481534 15.6544467 17.9322229 -1.58006395 + 7 8 .235268248 20.6421937 23.2113505 -1.64928550 + 8 9 .383576064 26.2114925 29.0724882 -1.71664329 + spin Q xl vinf + 2 0.0000000 0.6238678 0.1555069 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 3 -.979974276 -.979974276 -.232923172 -1.00000000 + 1 3 -.885255833 -.079506969 .812507561 -1.16457787 + 2 3 -.908881630 1.27845444 2.24590086 -1.33314661 + 3 4 -.513806707 4.14810608 5.51638653 -1.36830388 + 4 5 -.271403795 7.42989082 9.11597580 -1.43719851 + 5 6 -.077844938 11.2621447 13.2471317 -1.50901431 + 6 7 .092211713 15.6691097 17.9470058 -1.57995735 + 7 8 .248854625 20.6567471 23.2260352 -1.64919063 + 8 9 .397050010 26.2259296 29.0870561 -1.71655910 + + Energy parameters ... energy reset + | npr(mt) .ne. npr + | | e < e1(ws) + t e l spin n mt E D(mt) | | | e > e2 + 1 1 0 down 4 4 2.9398016 -6.353 * - - * + up 4 4 2.9377429 -6.364 * - - * + 1 down 4 4 3.8203471 -5.196 * - - * + up 4 4 3.8203847 -5.210 * - - * + 2 down 3 3 0.6788821 -1.870 * - - - + up 3 3 0.6689478 -1.889 * - - - + 3 down 4 4 0.5371596 2.461 - - * - + up 4 4 0.5555711 2.453 - - * - + 4 down 5 5 0.5485023 3.615 - - * - + up 5 5 0.5906116 3.599 - - * - + 5 down 6 6 0.5777209 4.688 - - * - + up 6 6 0.6287231 4.672 - - * - + 6 down 7 7 0.6122479 5.731 - - * - + up 7 7 0.6398886 5.725 - - * - + 7 down 8 8 0.6499504 6.760 - - * - + up 8 8 0.6573644 6.760 - - * - + 8 down 9 9 0.6332171 7.794 - - * - + up 9 9 0.6601953 7.790 - - * - + 2 0 down 3 3 -6.7294997 -6.352 * - - - + up 3 3 -6.7438138 -6.363 * - - - + 1 down 3 3 -3.8203233 -5.195 * - - - + up 3 3 -3.8341152 -5.210 * - - - + 2 down 3 3 0.2839408 0.280 - - * - + up 3 3 0.2603710 0.325 - - * - + 3 down 4 4 0.4156205 2.529 - - * - + up 4 4 0.3960497 2.542 - - * - + 4 down 5 5 -0.1303905 3.900 - - * - + up 5 5 -0.1525430 3.911 - - * - + 5 down 6 6 -1.3127619 5.327 - - * - + up 6 6 -1.3517110 5.342 - - * - + 6 down 7 7 -2.1133500 6.516 - - * - + up 7 7 -2.1918536 6.540 - - * - + 7 down 8 8 -2.3730674 7.526 - - * - + up 8 8 -2.4680591 7.552 - - * - + 8 down 9 9 -2.3823374 8.479 - - * - + up 9 9 -2.4649561 8.499 - - * - + 2 1 0 down 4 4 2.9398856 -6.353 * - - * + up 4 4 2.9378058 -6.364 * - - * + 1 down 4 4 3.8204365 -5.196 * - - * + up 4 4 3.8204592 -5.210 * - 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.001598116 -.050978891 -.622618185 + 4 1 down 5 .000742803 -.037926907 -.572161383 + up 5 .000740378 -.037872062 -.571960380 + 2 down 5 .000552359 -.033427502 -.555395627 + up 5 .000544339 -.033220660 -.554536080 + 5 1 down 6 .000364539 -.028667008 -.529138216 + up 6 .000363661 -.028637760 -.528996481 + 2 down 6 .000261252 -.024935587 -.510736217 + up 6 .000259424 -.024863156 -.510338672 + 6 1 down 7 .000202984 -.022799612 -.495468978 + up 7 .000202787 -.022790621 -.495412466 + 2 down 7 .000154833 -.020382031 -.481002398 + up 7 .000154035 -.020339033 -.480722885 + 7 1 down 8 .000123185 -.018770555 -.468019095 + up 8 .000123012 -.018759937 -.467944294 + 2 down 8 .000097703 -.017067905 -.456044898 + up 8 .000097272 -.017037367 -.455815448 + 8 1 down 9 .000079592 -.015844575 -.444990679 + up 9 .000079494 -.015836835 -.444928237 + 2 down 9 .000066459 -.014721642 -.435968450 + up 9 .000066030 -.014683175 -.435644797 + TIME: xmt: 0.022m in, 0.002m added, 0.025m total + TIME: CONVOPOT: 0.026m in, 0.001m added, 0.027m total + + splitting parameters for structure functions. + nstgm gcut nstrm rcut lmx t2 eta + 440 3.3290908 440 29.2054764 10 -0.2000000 0.2188720 + -1.1000000 0.2147439 + -2.0000000 0.2133636 + EIGEN: Allocating arrays for the diagonalization. + EIGEN: Starting the k-point loop. + TIME: EIGEN: 0.028m in, 3.522m added, 3.549m total + + Cpulog for EIGEN: + FC+VI FC junk STRC O+T Int + 1.6000 .00096 .10299 .02453 + O+H Mt Diag + 1.5687 .09604 .01793 + + Electron entropy + T = 315.786772 K + S/k = .618847022 + N = 110.999999 + + Eigenvalue sum: -138.505057530267 + fermi energy = 8.9821585460225E-01 + D(ef) = 9.2394750100277E+01 + eigenvalues within 1127.99999 mRy of E Fermi ...496150 + + TIME: FERMI: 3.549m in, 0.010m added, 3.559m total + TIME: EIGEN0: 0.027m in, 3.532m added, 3.560m total + Output from conden + Conden: Muffin tin density from the eigenstates. + + Muffin tin charge: + type spin Q + 1 down 8.3195682893785 + 2 down 8.3191625986943 + 3 down 8.3195682965318 + 4 down 4.8996835617529 + 5 down 4.8998171728108 + 6 down 4.8996835608560 + 7 down 1.3434327707663 + 8 down 1.3434327704722 + 9 down 1.3543845764166 + total down 43.698733597679 + + 1 up 8.4550029251975 + 2 up 8.4552620441307 + 3 up 8.4550029209110 + 4 up 7.0562443041895 + 5 up 7.0562658376950 + 6 up 7.0562443037310 + 7 up 1.2690010021338 + 8 up 1.2690010019403 + 9 up 1.2882872991061 + total up 50.360311639035 + + Time (min) ... + Read time Sfs * Evs Dens cofs pr e cofs + 0.0016 0.2201 0.3512 0.0121 + scaling rad dens Sfs total + 0.0000 0.0059 0.0898 0.6818 + setbex1 = 6 + Fourier transform parameters + radii and arguments: + 1.9188321 6 + Lm m1 m2 m3 + 2 12 12 7 + condng0: + Interstitial charge: + spin Q dQ/Q fix + down 8.16043804657101 .000047165573866 .999952836650620 + up 8.78051671656147 .000041894368459 .999958107386605 + + Cpulog for condng0: + Rotate/Remap Density END condng0 + .00050 1.5358 .00014 + TIME: condng0: 4.241m in, 1.577m added, 5.818m total + + + + Valence Charge Summary + type spin Q + 1 down 8.3195682893785 + up 8.4550029251975 + 2 down 8.3191625986943 + up 8.4552620441307 + 3 down 8.3195682965318 + up 8.4550029209110 + 4 down 4.8996835617529 + up 7.0562443041895 + 5 down 4.8998171728108 + up 7.0562658376950 + 6 down 4.8996835608560 + up 7.0562443037310 + 7 down 1.3434327707663 + up 1.2690010021338 + 8 down 1.3434327704722 + up 1.2690010019403 + 9 down 1.3543845764166 + up 1.2882872991061 + I down 8.1604380465710 + up 8.7805167165616 + + .00000000015235 electrons added + + L-projected averages ... + Muffin tins + t l e spin E dE/E Q + 1 0 1 down 0.3539238 -0.0000033 0.1244677 + up 0.3295616 -0.0000042 0.1168421 + 2 down -6.4953547 0.0000000 1.0336521 + up -6.5193643 0.0000000 1.0322107 + total down -5.7592359 1.1581197 + up -5.8229272 1.1490529 + 1 1 down 0.5576156 -0.0000027 0.1061258 + up 0.5332618 -0.0000029 0.0997239 + 2 down -3.6988224 0.0000001 3.0772366 + up -3.7185973 0.0000001 3.0731248 + total down -3.5569228 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type: 4 + z rm dx s(i) rn(i) + 24.0 0.3254079E-05 0.0250000 2.0429577( 535) 2.6232097( 545) + n k e occ ctp dq g(s) + 1 -1 -431.068696229 2.000 0.085 0.0000 0.000000 + 2 -1 -47.971235319 2.000 0.383 0.0000 -0.000016 + 2 1 -40.568722222 2.000 0.423 0.0000 0.000028 + 2 -2 -39.933350623 4.000 0.423 0.0000 0.000030 + 3 -1 -4.353016666 0.000 1.150 0.0055 0.077731 + 3 1 -2.301286811 0.000 1.404 0.0140 -0.113318 + 3 -2 -2.225977675 0.000 1.404 0.0149 -0.116588 + core electrons: 10.0 fix = 1.00000000000000 + spin down: 5.00000000000000 + spin up: 5.00000000000000 + mt: 9.99999999796312 leakage: .000000002036874 + spin down: .000000001018437 4.99999999898156 + spin up: .000000001018437 4.99999999898156 + type: 5 + z rm dx s(i) rn(i) + 24.0 0.3254079E-05 0.0250000 2.0429577( 535) 2.6232097( 545) + n k e occ ctp dq g(s) + 1 -1 -431.068701207 2.000 0.085 0.0000 0.000000 + 2 -1 -47.971225347 2.000 0.383 0.0000 -0.000016 + 2 1 -40.568712860 2.000 0.423 0.0000 0.000028 + 2 -2 -39.933341244 4.000 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electrons: 10.0 fix = 1.00000000000000 + spin down: 5.00000000000000 + spin up: 5.00000000000000 + mt: 9.99842754759234 leakage: .001572452407659 + spin down: .000786226203829 4.99921377379617 + spin up: .000786226203829 4.99921377379617 + type: 9 + z rm dx s(i) rn(i) + 15.0 0.4793339E-05 0.0250000 1.9188321( 517) 2.4638292( 527) + n k e occ ctp dq g(s) + 1 -1 -151.924849441 2.000 0.139 0.0000 0.000000 + 2 -1 -11.545907385 2.000 0.671 0.0001 -0.012853 + 2 1 -7.951896883 2.000 0.800 0.0002 0.019159 + 2 -2 -7.884549040 4.000 0.820 0.0002 0.019533 + core electrons: 10.0 fix = 1.00000000000000 + spin down: 5.00000000000000 + spin up: 5.00000000000000 + mt: 9.99842301763971 leakage: .001576982360280 + spin down: .000788491180140 4.99921150881985 + spin up: .000788491180140 4.99921150881985 + electrons added to muffin tins: external total + spin down: .000033031119660 44.9976720844764 + spin up: .000033031119660 44.9976720844764 + total: .000066062239320 89.9953441689529 + electrons added to interstitial: + spin down: .002327915523552 + spin up: .002327915523552 + total: .004655831047104 + TIME: CORED: 5.821m in, 0.002m added, 5.822m total + + Output from conpot: + + ... check interstitial valence density + ... check interstitial core density + + *** Warning: checkind: total density is negative or complex + min[RE(n)] max[abs[IM(n)]] + -.000000175879372 .000000000000000 + + Density normalization: + 200.999999999999 electrons + 201.000000000000 protons + + MAGNETIC MOMENTS + Muffin-tins + + type spin + 1 0.1354346 + 2 0.1360994 + 3 0.1354346 + 4 2.1565607 + 5 2.1564487 + 6 2.1565607 + 7 -0.0744318 + 8 -0.0744318 + 9 -0.0660973 + + Interstitial 0.6200787 + + Magnetic moment ... 7.2816567 Bohr magnetons + + potential constant r**2 * n0: true pseudo + .718120991 .196361041 + Parameters for Ewald Sums + eta nstmcg (rlstars) nstmcr (nstdl) + 0.1563045 446 69629 446 69629 + + Exponents for harmonic fourier expansions + + t l nmax n l nmax n l nmax n l nmax n + 1 0 19 19 1 18 18 1 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order, spins + (/ 3f18.14 / 3f18.14 / 3f18.14) +c Element 1 + 1.00000000000000 .000000000000000 .000000000000000 + .000000000000000 1.00000000000000 .000000000000000 + .000000000000000 .000000000000000 1.00000000000000 + (3i6) + 9 729 153 types, nthdim, nchdim + (/ 3x, i6) read number of sites + (6x, 3f18.14 / 6x, 3f18.14, i6) read tau and Euler angles + (3x, i6) read number of harmonics + (6x, i6) read l for harmonic + (9x, i6) read number of components + (9x, i6, 2f18.14) read components + Harmonics for type 1 + 1 sites of type 1 + .250000000000000 .000000000000000 .000000000000000 + .000000000000000 .000000000000000 .000000000000000 1 + 81 number of harmonics for type 1 + 0 L for harmonic 1 type 1 + 1 number of components for harmonic 1 type 1 + 0 1.00000000000000 .000000000000000 m, c(m) + 1 L for harmonic 2 type 1 + 2 number of components for harmonic 2 type 1 + -1 -.707106781186547 .000000000000000 m, c(m) + 1 -.707106781186547 .000000000000000 m, c(m) + 1 L for harmonic 3 type 1 + 1 number of components for harmonic 3 type 1 + 0 .000000000000000 1.00000000000000 m, c(m) + 1 L for harmonic 4 type 1 + 2 number of components for harmonic 4 type 1 + -1 .000000000000000 .707106781186547 m, c(m) + 1 .000000000000000 -.707106781186547 m, c(m) + 2 L for harmonic 5 type 1 + 2 number of components for harmonic 5 type 1 + -2 .000000000000000 -.707106781186547 m, c(m) + 2 .000000000000000 .707106781186547 m, c(m) + 2 L for harmonic 6 type 1 + 2 number of components for harmonic 6 type 1 + -1 .000000000000000 -.707106781186547 m, c(m) + 1 .000000000000000 -.707106781186547 m, c(m) + 2 L for harmonic 7 type 1 + 1 number of components for harmonic 7 type 1 + 0 -1.00000000000000 .000000000000000 m, c(m) + 2 L for harmonic 8 type 1 + 2 number of components for harmonic 8 type 1 + -1 -.707106781186547 .000000000000000 m, c(m) + 1 .707106781186547 .000000000000000 m, c(m) + 2 L for harmonic 9 type 1 + 2 number of components for harmonic 9 type 1 + -2 -.707106781186547 .000000000000000 m, c(m) + 2 -.707106781186547 .000000000000000 m, c(m) + 3 L for harmonic 10 type 1 + 2 number of components for harmonic 10 type 1 + -3 .707106781186547 .000000000000000 m, c(m) + 3 .707106781186547 .000000000000000 m, c(m) + 3 L for harmonic 11 type 1 + 2 number of components for harmonic 11 type 1 + -2 .707106781186547 .000000000000000 m, c(m) + 2 -.707106781186547 .000000000000000 m, c(m) + 3 L for harmonic 12 type 1 + 2 number of components for harmonic 12 type 1 + -1 .707106781186547 .000000000000000 m, c(m) + 1 .707106781186547 .000000000000000 m, c(m) + 3 L for harmonic 13 type 1 + 1 number of components for harmonic 13 type 1 + 0 .000000000000000 -1.00000000000000 m, c(m) + 3 L for harmonic 14 type 1 + 2 number of components for harmonic 14 type 1 + -1 .000000000000000 -.707106781186547 m, c(m) + 1 .000000000000000 .707106781186547 m, c(m) + 3 L for harmonic 15 type 1 + 2 number of components for harmonic 15 type 1 + -2 .000000000000000 -.707106781186547 m, 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1.00000000000000 .000000000000000 m, c(m) + 4 L for harmonic 22 type 1 + 2 number of components for harmonic 22 type 1 + -1 .707106781186547 .000000000000000 m, c(m) + 1 -.707106781186547 .000000000000000 m, c(m) + 4 L for harmonic 23 type 1 + 2 number of components for harmonic 23 type 1 + -2 .707106781186547 .000000000000000 m, c(m) + 2 .707106781186547 .000000000000000 m, c(m) + 4 L for harmonic 24 type 1 + 2 number of components for harmonic 24 type 1 + -3 .707106781186547 .000000000000000 m, c(m) + 3 -.707106781186547 .000000000000000 m, c(m) + 4 L for harmonic 25 type 1 + 2 number of components for harmonic 25 type 1 + -4 .707106781186547 .000000000000000 m, c(m) + 4 .707106781186547 .000000000000000 m, c(m) + 5 L for harmonic 26 type 1 + 2 number of components for harmonic 26 type 1 + -5 -.707106781186547 .000000000000000 m, c(m) + 5 -.707106781186547 .000000000000000 m, c(m) + 5 L for harmonic 27 type 1 + 2 number of components for harmonic 27 type 1 + -4 -.707106781186547 .000000000000000 m, c(m) + 4 .707106781186547 .000000000000000 m, c(m) + 5 L for harmonic 28 type 1 + 2 number of components for harmonic 28 type 1 + -3 -.707106781186547 .000000000000000 m, c(m) + 3 -.707106781186547 .000000000000000 m, c(m) + 5 L for harmonic 29 type 1 + 2 number of components for harmonic 29 type 1 + -2 -.707106781186547 .000000000000000 m, c(m) + 2 .707106781186547 .000000000000000 m, c(m) + 5 L for harmonic 30 type 1 + 2 number of components for harmonic 30 type 1 + -1 -.707106781186547 .000000000000000 m, c(m) + 1 -.707106781186547 .000000000000000 m, c(m) + 5 L for harmonic 31 type 1 + 1 number of components for harmonic 31 type 1 + 0 .000000000000000 1.00000000000000 m, c(m) + 5 L for harmonic 32 type 1 + 2 number of components for harmonic 32 type 1 + -1 .000000000000000 .707106781186547 m, c(m) + 1 .000000000000000 -.707106781186547 m, c(m) + 5 L for harmonic 33 type 1 + 2 number of components for harmonic 33 type 1 + -2 .000000000000000 .707106781186547 m, c(m) + 2 .000000000000000 .707106781186547 m, c(m) + 5 L for harmonic 34 type 1 + 2 number of components for harmonic 34 type 1 + -3 .000000000000000 .707106781186547 m, c(m) + 3 .000000000000000 -.707106781186547 m, c(m) + 5 L for harmonic 35 type 1 + 2 number of components for harmonic 35 type 1 + -4 .000000000000000 .707106781186547 m, c(m) + 4 .000000000000000 .707106781186547 m, c(m) + 5 L for harmonic 36 type 1 + 2 number of components for harmonic 36 type 1 + -5 .000000000000000 .707106781186547 m, c(m) + 5 .000000000000000 -.707106781186547 m, c(m) + 6 L for harmonic 37 type 1 + 2 number of components for harmonic 37 type 1 + -6 .000000000000000 -.707106781186547 m, c(m) + 6 .000000000000000 .707106781186547 m, c(m) + 6 L for harmonic 38 type 1 + 2 number of components for harmonic 38 type 1 + -5 .000000000000000 -.707106781186547 m, c(m) + 5 .000000000000000 -.707106781186547 m, c(m) + 6 L for harmonic 39 type 1 + 2 number of components for harmonic 39 type 1 + -4 .000000000000000 -.707106781186547 m, c(m) + 4 .000000000000000 .707106781186547 m, c(m) + 6 L for harmonic 40 type 1 + 2 number of components for harmonic 40 type 1 + -3 .000000000000000 -.707106781186547 m, c(m) + 3 .000000000000000 -.707106781186547 m, c(m) + 6 L for harmonic 41 type 1 + 2 number of components for harmonic 41 type 1 + -2 .000000000000000 -.707106781186547 m, c(m) + 2 .000000000000000 .707106781186547 m, c(m) + 6 L for harmonic 42 type 1 + 2 number of components for harmonic 42 type 1 + -1 .000000000000000 -.707106781186547 m, c(m) + 1 .000000000000000 -.707106781186547 m, c(m) + 6 L for harmonic 43 type 1 + 1 number of components for harmonic 43 type 1 + 0 -1.00000000000000 .000000000000000 m, c(m) + 6 L for harmonic 44 type 1 + 2 number of components for harmonic 44 type 1 + -1 -.707106781186547 .000000000000000 m, c(m) + 1 .707106781186547 .000000000000000 m, c(m) + 6 L for harmonic 45 type 1 + 2 number of components for harmonic 45 type 1 + -2 -.707106781186547 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type 1 + -6 .707106781186547 .000000000000000 m, c(m) + 6 -.707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 52 type 1 + 2 number of components for harmonic 52 type 1 + -5 .707106781186547 .000000000000000 m, c(m) + 5 .707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 53 type 1 + 2 number of components for harmonic 53 type 1 + -4 .707106781186547 .000000000000000 m, c(m) + 4 -.707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 54 type 1 + 2 number of components for harmonic 54 type 1 + -3 .707106781186547 .000000000000000 m, c(m) + 3 .707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 55 type 1 + 2 number of components for harmonic 55 type 1 + -2 .707106781186547 .000000000000000 m, c(m) + 2 -.707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 56 type 1 + 2 number of components for harmonic 56 type 1 + -1 .707106781186547 .000000000000000 m, c(m) + 1 .707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 57 type 1 + 1 number of components for harmonic 57 type 1 + 0 .000000000000000 -1.00000000000000 m, c(m) + 7 L for harmonic 58 type 1 + 2 number of components for harmonic 58 type 1 + -1 .000000000000000 -.707106781186547 m, c(m) + 1 .000000000000000 .707106781186547 m, c(m) + 7 L for harmonic 59 type 1 + 2 number of components for harmonic 59 type 1 + -2 .000000000000000 -.707106781186547 m, c(m) + 2 .000000000000000 -.707106781186547 m, c(m) + 7 L for harmonic 60 type 1 + 2 number of components for harmonic 60 type 1 + -3 .000000000000000 -.707106781186547 m, c(m) + 3 .000000000000000 .707106781186547 m, c(m) + 7 L for harmonic 61 type 1 + 2 number of components for harmonic 61 type 1 + -4 .000000000000000 -.707106781186547 m, c(m) + 4 .000000000000000 -.707106781186547 m, c(m) + 7 L for harmonic 62 type 1 + 2 number of components for harmonic 62 type 1 + -5 .000000000000000 -.707106781186547 m, c(m) + 5 .000000000000000 .707106781186547 m, c(m) + 7 L for harmonic 63 type 1 + 2 number of components for 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number of components for harmonic 69 type 1 + -4 .000000000000000 .707106781186547 m, c(m) + 4 .000000000000000 -.707106781186547 m, c(m) + 8 L for harmonic 70 type 1 + 2 number of components for harmonic 70 type 1 + -3 .000000000000000 .707106781186547 m, c(m) + 3 .000000000000000 .707106781186547 m, c(m) + 8 L for harmonic 71 type 1 + 2 number of components for harmonic 71 type 1 + -2 .000000000000000 .707106781186547 m, c(m) + 2 .000000000000000 -.707106781186547 m, c(m) + 8 L for harmonic 72 type 1 + 2 number of components for harmonic 72 type 1 + -1 .000000000000000 .707106781186547 m, c(m) + 1 .000000000000000 .707106781186547 m, c(m) + 8 L for harmonic 73 type 1 + 1 number of components for harmonic 73 type 1 + 0 1.00000000000000 .000000000000000 m, c(m) + 8 L for harmonic 74 type 1 + 2 number of components for harmonic 74 type 1 + -1 .707106781186547 .000000000000000 m, c(m) + 1 -.707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 75 type 1 + 2 number of components for harmonic 75 type 1 + -2 .707106781186547 .000000000000000 m, c(m) + 2 .707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 76 type 1 + 2 number of components for harmonic 76 type 1 + -3 .707106781186547 .000000000000000 m, c(m) + 3 -.707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 77 type 1 + 2 number of components for harmonic 77 type 1 + -4 .707106781186547 .000000000000000 m, c(m) + 4 .707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 78 type 1 + 2 number of components for harmonic 78 type 1 + -5 .707106781186547 .000000000000000 m, c(m) + 5 -.707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 79 type 1 + 2 number of components for harmonic 79 type 1 + -6 .707106781186547 .000000000000000 m, c(m) + 6 .707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 80 type 1 + 2 number of components for harmonic 80 type 1 + -7 .707106781186547 .000000000000000 m, c(m) + 7 -.707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 81 type 1 + 2 number of components for harmonic 81 type 1 + -8 .707106781186547 .000000000000000 m, c(m) + 8 .707106781186547 .000000000000000 m, c(m) + Harmonics for type 2 + 1 sites of type 2 + -.249999999999900 -.249999999999999 .000000000000000 + .000000000000000 .000000000000000 .000000000000000 1 + 81 number of harmonics for type 2 + 0 L for harmonic 1 type 2 + 1 number of components for harmonic 1 type 2 + 0 1.00000000000000 .000000000000000 m, c(m) + 1 L for harmonic 2 type 2 + 2 number of components for harmonic 2 type 2 + -1 -.707106781186547 .000000000000000 m, c(m) + 1 -.707106781186547 .000000000000000 m, c(m) + 1 L for harmonic 3 type 2 + 1 number of components for harmonic 3 type 2 + 0 .000000000000000 1.00000000000000 m, c(m) + 1 L for harmonic 4 type 2 + 2 number of components for harmonic 4 type 2 + -1 .000000000000000 .707106781186547 m, c(m) + 1 .000000000000000 -.707106781186547 m, c(m) + 2 L for harmonic 5 type 2 + 2 number of components for harmonic 5 type 2 + -2 .000000000000000 -.707106781186547 m, c(m) + 2 .000000000000000 .707106781186547 m, c(m) + 2 L for harmonic 6 type 2 + 2 number of components for harmonic 6 type 2 + -1 .000000000000000 -.707106781186547 m, c(m) + 1 .000000000000000 -.707106781186547 m, c(m) + 2 L for harmonic 7 type 2 + 1 number of components for harmonic 7 type 2 + 0 -1.00000000000000 .000000000000000 m, c(m) + 2 L for harmonic 8 type 2 + 2 number of components for harmonic 8 type 2 + -1 -.707106781186547 .000000000000000 m, c(m) + 1 .707106781186547 .000000000000000 m, c(m) + 2 L for harmonic 9 type 2 + 2 number of components for harmonic 9 type 2 + -2 -.707106781186547 .000000000000000 m, c(m) + 2 -.707106781186547 .000000000000000 m, c(m) + 3 L for harmonic 10 type 2 + 2 number of components for harmonic 10 type 2 + -3 .707106781186547 .000000000000000 m, c(m) + 3 .707106781186547 .000000000000000 m, c(m) + 3 L for harmonic 11 type 2 + 2 number of components for harmonic 11 type 2 + -2 .707106781186547 .000000000000000 m, c(m) + 2 -.707106781186547 .000000000000000 m, c(m) + 3 L for harmonic 12 type 2 + 2 number of components for harmonic 12 type 2 + -1 .707106781186547 .000000000000000 m, c(m) + 1 .707106781186547 .000000000000000 m, c(m) + 3 L for harmonic 13 type 2 + 1 number of components for harmonic 13 type 2 + 0 .000000000000000 -1.00000000000000 m, c(m) + 3 L for harmonic 14 type 2 + 2 number of components for harmonic 14 type 2 + -1 .000000000000000 -.707106781186547 m, c(m) + 1 .000000000000000 .707106781186547 m, c(m) + 3 L for harmonic 15 type 2 + 2 number of components for harmonic 15 type 2 + -2 .000000000000000 -.707106781186547 m, c(m) + 2 .000000000000000 -.707106781186547 m, c(m) + 3 L for harmonic 16 type 2 + 2 number of components for harmonic 16 type 2 + -3 .000000000000000 -.707106781186547 m, c(m) + 3 .000000000000000 .707106781186547 m, c(m) + 4 L for harmonic 17 type 2 + 2 number of components for harmonic 17 type 2 + -4 .000000000000000 .707106781186547 m, c(m) + 4 .000000000000000 -.707106781186547 m, c(m) + 4 L for harmonic 18 type 2 + 2 number of components for harmonic 18 type 2 + -3 .000000000000000 .707106781186547 m, c(m) + 3 .000000000000000 .707106781186547 m, c(m) + 4 L for harmonic 19 type 2 + 2 number of components for harmonic 19 type 2 + -2 .000000000000000 .707106781186547 m, c(m) + 2 .000000000000000 -.707106781186547 m, c(m) + 4 L for harmonic 20 type 2 + 2 number of components for harmonic 20 type 2 + -1 .000000000000000 .707106781186547 m, c(m) + 1 .000000000000000 .707106781186547 m, c(m) + 4 L for harmonic 21 type 2 + 1 number of components for harmonic 21 type 2 + 0 1.00000000000000 .000000000000000 m, c(m) + 4 L for harmonic 22 type 2 + 2 number of components for harmonic 22 type 2 + -1 .707106781186547 .000000000000000 m, c(m) + 1 -.707106781186547 .000000000000000 m, c(m) + 4 L for harmonic 23 type 2 + 2 number of components for harmonic 23 type 2 + -2 .707106781186547 .000000000000000 m, c(m) + 2 .707106781186547 .000000000000000 m, c(m) + 4 L for harmonic 24 type 2 + 2 number of components for harmonic 24 type 2 + -3 .707106781186547 .000000000000000 m, c(m) + 3 -.707106781186547 .000000000000000 m, c(m) + 4 L for harmonic 25 type 2 + 2 number of components for harmonic 25 type 2 + -4 .707106781186547 .000000000000000 m, c(m) + 4 .707106781186547 .000000000000000 m, c(m) + 5 L for harmonic 26 type 2 + 2 number of components for harmonic 26 type 2 + -5 -.707106781186547 .000000000000000 m, c(m) + 5 -.707106781186547 .000000000000000 m, c(m) + 5 L for harmonic 27 type 2 + 2 number of components for harmonic 27 type 2 + -4 -.707106781186547 .000000000000000 m, c(m) + 4 .707106781186547 .000000000000000 m, c(m) + 5 L for harmonic 28 type 2 + 2 number of components for harmonic 28 type 2 + -3 -.707106781186547 .000000000000000 m, c(m) + 3 -.707106781186547 .000000000000000 m, c(m) + 5 L for harmonic 29 type 2 + 2 number of components for harmonic 29 type 2 + -2 -.707106781186547 .000000000000000 m, c(m) + 2 .707106781186547 .000000000000000 m, c(m) + 5 L for harmonic 30 type 2 + 2 number of components for harmonic 30 type 2 + -1 -.707106781186547 .000000000000000 m, c(m) + 1 -.707106781186547 .000000000000000 m, c(m) + 5 L for harmonic 31 type 2 + 1 number of components for harmonic 31 type 2 + 0 .000000000000000 1.00000000000000 m, c(m) + 5 L for harmonic 32 type 2 + 2 number of components for harmonic 32 type 2 + -1 .000000000000000 .707106781186547 m, c(m) + 1 .000000000000000 -.707106781186547 m, c(m) + 5 L for harmonic 33 type 2 + 2 number of components for harmonic 33 type 2 + -2 .000000000000000 .707106781186547 m, c(m) + 2 .000000000000000 .707106781186547 m, c(m) + 5 L for harmonic 34 type 2 + 2 number of components for harmonic 34 type 2 + -3 .000000000000000 .707106781186547 m, c(m) + 3 .000000000000000 -.707106781186547 m, c(m) + 5 L for harmonic 35 type 2 + 2 number of components for harmonic 35 type 2 + -4 .000000000000000 .707106781186547 m, c(m) + 4 .000000000000000 .707106781186547 m, c(m) + 5 L for harmonic 36 type 2 + 2 number of components for harmonic 36 type 2 + -5 .000000000000000 .707106781186547 m, c(m) + 5 .000000000000000 -.707106781186547 m, c(m) + 6 L for harmonic 37 type 2 + 2 number of components for harmonic 37 type 2 + -6 .000000000000000 -.707106781186547 m, c(m) + 6 .000000000000000 .707106781186547 m, c(m) + 6 L for harmonic 38 type 2 + 2 number of components for harmonic 38 type 2 + -5 .000000000000000 -.707106781186547 m, c(m) + 5 .000000000000000 -.707106781186547 m, c(m) + 6 L for harmonic 39 type 2 + 2 number of components for harmonic 39 type 2 + -4 .000000000000000 -.707106781186547 m, c(m) + 4 .000000000000000 .707106781186547 m, c(m) + 6 L for harmonic 40 type 2 + 2 number of components for harmonic 40 type 2 + -3 .000000000000000 -.707106781186547 m, c(m) + 3 .000000000000000 -.707106781186547 m, c(m) + 6 L for harmonic 41 type 2 + 2 number of components for harmonic 41 type 2 + -2 .000000000000000 -.707106781186547 m, c(m) + 2 .000000000000000 .707106781186547 m, c(m) + 6 L for harmonic 42 type 2 + 2 number of components for harmonic 42 type 2 + -1 .000000000000000 -.707106781186547 m, c(m) + 1 .000000000000000 -.707106781186547 m, c(m) + 6 L for harmonic 43 type 2 + 1 number of components for harmonic 43 type 2 + 0 -1.00000000000000 .000000000000000 m, c(m) + 6 L for harmonic 44 type 2 + 2 number of components for harmonic 44 type 2 + -1 -.707106781186547 .000000000000000 m, c(m) + 1 .707106781186547 .000000000000000 m, c(m) + 6 L for harmonic 45 type 2 + 2 number of components for harmonic 45 type 2 + -2 -.707106781186547 .000000000000000 m, c(m) + 2 -.707106781186547 .000000000000000 m, c(m) + 6 L for harmonic 46 type 2 + 2 number of components for harmonic 46 type 2 + -3 -.707106781186547 .000000000000000 m, c(m) + 3 .707106781186547 .000000000000000 m, c(m) + 6 L for harmonic 47 type 2 + 2 number of components for harmonic 47 type 2 + -4 -.707106781186547 .000000000000000 m, c(m) + 4 -.707106781186547 .000000000000000 m, c(m) + 6 L for harmonic 48 type 2 + 2 number of components for harmonic 48 type 2 + -5 -.707106781186547 .000000000000000 m, c(m) + 5 .707106781186547 .000000000000000 m, c(m) + 6 L for harmonic 49 type 2 + 2 number of components for harmonic 49 type 2 + -6 -.707106781186547 .000000000000000 m, c(m) + 6 -.707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 50 type 2 + 2 number of components for harmonic 50 type 2 + -7 .707106781186547 .000000000000000 m, c(m) + 7 .707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 51 type 2 + 2 number of components for harmonic 51 type 2 + -6 .707106781186547 .000000000000000 m, c(m) + 6 -.707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 52 type 2 + 2 number of components for harmonic 52 type 2 + -5 .707106781186547 .000000000000000 m, c(m) + 5 .707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 53 type 2 + 2 number of components for harmonic 53 type 2 + -4 .707106781186547 .000000000000000 m, c(m) + 4 -.707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 54 type 2 + 2 number of components for harmonic 54 type 2 + -3 .707106781186547 .000000000000000 m, c(m) + 3 .707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 55 type 2 + 2 number of components for harmonic 55 type 2 + -2 .707106781186547 .000000000000000 m, c(m) + 2 -.707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 56 type 2 + 2 number of components for harmonic 56 type 2 + -1 .707106781186547 .000000000000000 m, c(m) + 1 .707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 57 type 2 + 1 number of components for harmonic 57 type 2 + 0 .000000000000000 -1.00000000000000 m, c(m) + 7 L for harmonic 58 type 2 + 2 number of components for harmonic 58 type 2 + -1 .000000000000000 -.707106781186547 m, c(m) + 1 .000000000000000 .707106781186547 m, c(m) + 7 L for harmonic 59 type 2 + 2 number of components for harmonic 59 type 2 + -2 .000000000000000 -.707106781186547 m, c(m) + 2 .000000000000000 -.707106781186547 m, c(m) + 7 L for harmonic 60 type 2 + 2 number of components for harmonic 60 type 2 + -3 .000000000000000 -.707106781186547 m, c(m) + 3 .000000000000000 .707106781186547 m, c(m) + 7 L for harmonic 61 type 2 + 2 number of components for harmonic 61 type 2 + -4 .000000000000000 -.707106781186547 m, c(m) + 4 .000000000000000 -.707106781186547 m, c(m) + 7 L for harmonic 62 type 2 + 2 number of components for harmonic 62 type 2 + -5 .000000000000000 -.707106781186547 m, c(m) + 5 .000000000000000 .707106781186547 m, c(m) + 7 L for harmonic 63 type 2 + 2 number of components for harmonic 63 type 2 + -6 .000000000000000 -.707106781186547 m, c(m) + 6 .000000000000000 -.707106781186547 m, c(m) + 7 L for harmonic 64 type 2 + 2 number of components for harmonic 64 type 2 + -7 .000000000000000 -.707106781186547 m, c(m) + 7 .000000000000000 .707106781186547 m, c(m) + 8 L for harmonic 65 type 2 + 2 number of components for harmonic 65 type 2 + -8 .000000000000000 .707106781186547 m, c(m) + 8 .000000000000000 -.707106781186547 m, c(m) + 8 L for harmonic 66 type 2 + 2 number of components for harmonic 66 type 2 + -7 .000000000000000 .707106781186547 m, c(m) + 7 .000000000000000 .707106781186547 m, c(m) + 8 L for harmonic 67 type 2 + 2 number of components for harmonic 67 type 2 + -6 .000000000000000 .707106781186547 m, c(m) + 6 .000000000000000 -.707106781186547 m, c(m) + 8 L for harmonic 68 type 2 + 2 number of components for harmonic 68 type 2 + -5 .000000000000000 .707106781186547 m, c(m) + 5 .000000000000000 .707106781186547 m, c(m) + 8 L for harmonic 69 type 2 + 2 number of components for harmonic 69 type 2 + -4 .000000000000000 .707106781186547 m, c(m) + 4 .000000000000000 -.707106781186547 m, c(m) + 8 L for harmonic 70 type 2 + 2 number of components for harmonic 70 type 2 + -3 .000000000000000 .707106781186547 m, c(m) + 3 .000000000000000 .707106781186547 m, c(m) + 8 L for harmonic 71 type 2 + 2 number of components for harmonic 71 type 2 + -2 .000000000000000 .707106781186547 m, c(m) + 2 .000000000000000 -.707106781186547 m, c(m) + 8 L for harmonic 72 type 2 + 2 number of components for harmonic 72 type 2 + -1 .000000000000000 .707106781186547 m, c(m) + 1 .000000000000000 .707106781186547 m, c(m) + 8 L for harmonic 73 type 2 + 1 number of components for harmonic 73 type 2 + 0 1.00000000000000 .000000000000000 m, c(m) + 8 L for harmonic 74 type 2 + 2 number of components for harmonic 74 type 2 + -1 .707106781186547 .000000000000000 m, c(m) + 1 -.707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 75 type 2 + 2 number of components for harmonic 75 type 2 + -2 .707106781186547 .000000000000000 m, c(m) + 2 .707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 76 type 2 + 2 number of components for harmonic 76 type 2 + -3 .707106781186547 .000000000000000 m, c(m) + 3 -.707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 77 type 2 + 2 number of components for harmonic 77 type 2 + -4 .707106781186547 .000000000000000 m, c(m) + 4 .707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 78 type 2 + 2 number of components for harmonic 78 type 2 + -5 .707106781186547 .000000000000000 m, c(m) + 5 -.707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 79 type 2 + 2 number of components for harmonic 79 type 2 + -6 .707106781186547 .000000000000000 m, c(m) + 6 .707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 80 type 2 + 2 number of components for harmonic 80 type 2 + -7 .707106781186547 .000000000000000 m, c(m) + 7 -.707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 81 type 2 + 2 number of components for harmonic 81 type 2 + -8 .707106781186547 .000000000000000 m, c(m) + 8 .707106781186547 .000000000000000 m, c(m) + Harmonics for type 3 + 1 sites of type 3 + .000000000000000 .250000000000000 .000000000000000 + .000000000000000 .000000000000000 .000000000000000 1 + 81 number of harmonics for type 3 + 0 L for harmonic 1 type 3 + 1 number of components for harmonic 1 type 3 + 0 1.00000000000000 .000000000000000 m, c(m) + 1 L for harmonic 2 type 3 + 2 number of components for harmonic 2 type 3 + -1 -.707106781186547 .000000000000000 m, c(m) + 1 -.707106781186547 .000000000000000 m, c(m) + 1 L for harmonic 3 type 3 + 1 number of components for harmonic 3 type 3 + 0 .000000000000000 1.00000000000000 m, c(m) + 1 L for harmonic 4 type 3 + 2 number of components for harmonic 4 type 3 + -1 .000000000000000 .707106781186547 m, c(m) + 1 .000000000000000 -.707106781186547 m, c(m) + 2 L for harmonic 5 type 3 + 2 number of components for harmonic 5 type 3 + -2 .000000000000000 -.707106781186547 m, c(m) + 2 .000000000000000 .707106781186547 m, c(m) + 2 L for harmonic 6 type 3 + 2 number of components for harmonic 6 type 3 + -1 .000000000000000 -.707106781186547 m, c(m) + 1 .000000000000000 -.707106781186547 m, c(m) + 2 L for harmonic 7 type 3 + 1 number of components for harmonic 7 type 3 + 0 -1.00000000000000 .000000000000000 m, c(m) + 2 L for harmonic 8 type 3 + 2 number of components for harmonic 8 type 3 + -1 -.707106781186547 .000000000000000 m, c(m) + 1 .707106781186547 .000000000000000 m, c(m) + 2 L for harmonic 9 type 3 + 2 number of components for harmonic 9 type 3 + -2 -.707106781186547 .000000000000000 m, c(m) + 2 -.707106781186547 .000000000000000 m, c(m) + 3 L for harmonic 10 type 3 + 2 number of components for harmonic 10 type 3 + -3 .707106781186547 .000000000000000 m, c(m) + 3 .707106781186547 .000000000000000 m, c(m) + 3 L for harmonic 11 type 3 + 2 number of components for harmonic 11 type 3 + -2 .707106781186547 .000000000000000 m, c(m) + 2 -.707106781186547 .000000000000000 m, c(m) + 3 L for harmonic 12 type 3 + 2 number of components for harmonic 12 type 3 + -1 .707106781186547 .000000000000000 m, c(m) + 1 .707106781186547 .000000000000000 m, c(m) + 3 L for harmonic 13 type 3 + 1 number of components for harmonic 13 type 3 + 0 .000000000000000 -1.00000000000000 m, c(m) + 3 L for harmonic 14 type 3 + 2 number of components for harmonic 14 type 3 + -1 .000000000000000 -.707106781186547 m, c(m) + 1 .000000000000000 .707106781186547 m, c(m) + 3 L for harmonic 15 type 3 + 2 number of components for harmonic 15 type 3 + -2 .000000000000000 -.707106781186547 m, c(m) + 2 .000000000000000 -.707106781186547 m, c(m) + 3 L for harmonic 16 type 3 + 2 number of components for harmonic 16 type 3 + -3 .000000000000000 -.707106781186547 m, c(m) + 3 .000000000000000 .707106781186547 m, c(m) + 4 L for harmonic 17 type 3 + 2 number of components for harmonic 17 type 3 + -4 .000000000000000 .707106781186547 m, c(m) + 4 .000000000000000 -.707106781186547 m, c(m) + 4 L for harmonic 18 type 3 + 2 number of components for harmonic 18 type 3 + -3 .000000000000000 .707106781186547 m, c(m) + 3 .000000000000000 .707106781186547 m, c(m) + 4 L for harmonic 19 type 3 + 2 number of components for harmonic 19 type 3 + -2 .000000000000000 .707106781186547 m, c(m) + 2 .000000000000000 -.707106781186547 m, c(m) + 4 L for harmonic 20 type 3 + 2 number of components for harmonic 20 type 3 + -1 .000000000000000 .707106781186547 m, c(m) + 1 .000000000000000 .707106781186547 m, c(m) + 4 L for harmonic 21 type 3 + 1 number of components for harmonic 21 type 3 + 0 1.00000000000000 .000000000000000 m, c(m) + 4 L for harmonic 22 type 3 + 2 number of components for harmonic 22 type 3 + -1 .707106781186547 .000000000000000 m, c(m) + 1 -.707106781186547 .000000000000000 m, c(m) + 4 L for harmonic 23 type 3 + 2 number of components for harmonic 23 type 3 + -2 .707106781186547 .000000000000000 m, c(m) + 2 .707106781186547 .000000000000000 m, c(m) + 4 L for harmonic 24 type 3 + 2 number of components for harmonic 24 type 3 + -3 .707106781186547 .000000000000000 m, c(m) + 3 -.707106781186547 .000000000000000 m, c(m) + 4 L for harmonic 25 type 3 + 2 number of components for harmonic 25 type 3 + -4 .707106781186547 .000000000000000 m, c(m) + 4 .707106781186547 .000000000000000 m, c(m) + 5 L for harmonic 26 type 3 + 2 number of components for harmonic 26 type 3 + -5 -.707106781186547 .000000000000000 m, c(m) + 5 -.707106781186547 .000000000000000 m, c(m) + 5 L for harmonic 27 type 3 + 2 number of components for harmonic 27 type 3 + -4 -.707106781186547 .000000000000000 m, c(m) + 4 .707106781186547 .000000000000000 m, c(m) + 5 L for harmonic 28 type 3 + 2 number of components for harmonic 28 type 3 + -3 -.707106781186547 .000000000000000 m, c(m) + 3 -.707106781186547 .000000000000000 m, c(m) + 5 L for harmonic 29 type 3 + 2 number of components for harmonic 29 type 3 + -2 -.707106781186547 .000000000000000 m, c(m) + 2 .707106781186547 .000000000000000 m, c(m) + 5 L for harmonic 30 type 3 + 2 number of components for harmonic 30 type 3 + -1 -.707106781186547 .000000000000000 m, c(m) + 1 -.707106781186547 .000000000000000 m, c(m) + 5 L for harmonic 31 type 3 + 1 number of components for harmonic 31 type 3 + 0 .000000000000000 1.00000000000000 m, c(m) + 5 L for harmonic 32 type 3 + 2 number of components for harmonic 32 type 3 + -1 .000000000000000 .707106781186547 m, c(m) + 1 .000000000000000 -.707106781186547 m, c(m) + 5 L for harmonic 33 type 3 + 2 number of components for harmonic 33 type 3 + -2 .000000000000000 .707106781186547 m, c(m) + 2 .000000000000000 .707106781186547 m, c(m) + 5 L for harmonic 34 type 3 + 2 number of components for harmonic 34 type 3 + -3 .000000000000000 .707106781186547 m, c(m) + 3 .000000000000000 -.707106781186547 m, c(m) + 5 L for harmonic 35 type 3 + 2 number of components for harmonic 35 type 3 + -4 .000000000000000 .707106781186547 m, c(m) + 4 .000000000000000 .707106781186547 m, c(m) + 5 L for harmonic 36 type 3 + 2 number of components for harmonic 36 type 3 + -5 .000000000000000 .707106781186547 m, c(m) + 5 .000000000000000 -.707106781186547 m, c(m) + 6 L for harmonic 37 type 3 + 2 number of components for harmonic 37 type 3 + -6 .000000000000000 -.707106781186547 m, c(m) + 6 .000000000000000 .707106781186547 m, c(m) + 6 L for harmonic 38 type 3 + 2 number of components for harmonic 38 type 3 + -5 .000000000000000 -.707106781186547 m, c(m) + 5 .000000000000000 -.707106781186547 m, c(m) + 6 L for harmonic 39 type 3 + 2 number of components for harmonic 39 type 3 + -4 .000000000000000 -.707106781186547 m, c(m) + 4 .000000000000000 .707106781186547 m, c(m) + 6 L for harmonic 40 type 3 + 2 number of components for harmonic 40 type 3 + -3 .000000000000000 -.707106781186547 m, c(m) + 3 .000000000000000 -.707106781186547 m, c(m) + 6 L for harmonic 41 type 3 + 2 number of components for harmonic 41 type 3 + -2 .000000000000000 -.707106781186547 m, c(m) + 2 .000000000000000 .707106781186547 m, c(m) + 6 L for harmonic 42 type 3 + 2 number of components for harmonic 42 type 3 + -1 .000000000000000 -.707106781186547 m, c(m) + 1 .000000000000000 -.707106781186547 m, c(m) + 6 L for harmonic 43 type 3 + 1 number of components for harmonic 43 type 3 + 0 -1.00000000000000 .000000000000000 m, c(m) + 6 L for harmonic 44 type 3 + 2 number of components for harmonic 44 type 3 + -1 -.707106781186547 .000000000000000 m, c(m) + 1 .707106781186547 .000000000000000 m, c(m) + 6 L for harmonic 45 type 3 + 2 number of components for harmonic 45 type 3 + -2 -.707106781186547 .000000000000000 m, c(m) + 2 -.707106781186547 .000000000000000 m, c(m) + 6 L for harmonic 46 type 3 + 2 number of components for harmonic 46 type 3 + -3 -.707106781186547 .000000000000000 m, c(m) + 3 .707106781186547 .000000000000000 m, c(m) + 6 L for harmonic 47 type 3 + 2 number of components for harmonic 47 type 3 + -4 -.707106781186547 .000000000000000 m, c(m) + 4 -.707106781186547 .000000000000000 m, c(m) + 6 L for harmonic 48 type 3 + 2 number of components for harmonic 48 type 3 + -5 -.707106781186547 .000000000000000 m, c(m) + 5 .707106781186547 .000000000000000 m, c(m) + 6 L for harmonic 49 type 3 + 2 number of components for harmonic 49 type 3 + -6 -.707106781186547 .000000000000000 m, c(m) + 6 -.707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 50 type 3 + 2 number of components for harmonic 50 type 3 + -7 .707106781186547 .000000000000000 m, c(m) + 7 .707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 51 type 3 + 2 number of components for harmonic 51 type 3 + -6 .707106781186547 .000000000000000 m, c(m) + 6 -.707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 52 type 3 + 2 number of components for harmonic 52 type 3 + -5 .707106781186547 .000000000000000 m, c(m) + 5 .707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 53 type 3 + 2 number of components for harmonic 53 type 3 + -4 .707106781186547 .000000000000000 m, c(m) + 4 -.707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 54 type 3 + 2 number of components for harmonic 54 type 3 + -3 .707106781186547 .000000000000000 m, c(m) + 3 .707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 55 type 3 + 2 number of components for harmonic 55 type 3 + -2 .707106781186547 .000000000000000 m, c(m) + 2 -.707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 56 type 3 + 2 number of components for harmonic 56 type 3 + -1 .707106781186547 .000000000000000 m, c(m) + 1 .707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 57 type 3 + 1 number of components for harmonic 57 type 3 + 0 .000000000000000 -1.00000000000000 m, c(m) + 7 L for harmonic 58 type 3 + 2 number of components for harmonic 58 type 3 + -1 .000000000000000 -.707106781186547 m, c(m) + 1 .000000000000000 .707106781186547 m, c(m) + 7 L for harmonic 59 type 3 + 2 number of components for harmonic 59 type 3 + -2 .000000000000000 -.707106781186547 m, c(m) + 2 .000000000000000 -.707106781186547 m, c(m) + 7 L for harmonic 60 type 3 + 2 number of components for harmonic 60 type 3 + -3 .000000000000000 -.707106781186547 m, c(m) + 3 .000000000000000 .707106781186547 m, c(m) + 7 L for harmonic 61 type 3 + 2 number of components for harmonic 61 type 3 + -4 .000000000000000 -.707106781186547 m, c(m) + 4 .000000000000000 -.707106781186547 m, c(m) + 7 L for harmonic 62 type 3 + 2 number of components for harmonic 62 type 3 + -5 .000000000000000 -.707106781186547 m, c(m) + 5 .000000000000000 .707106781186547 m, c(m) + 7 L for harmonic 63 type 3 + 2 number of components for harmonic 63 type 3 + -6 .000000000000000 -.707106781186547 m, c(m) + 6 .000000000000000 -.707106781186547 m, c(m) + 7 L for harmonic 64 type 3 + 2 number of components for harmonic 64 type 3 + -7 .000000000000000 -.707106781186547 m, c(m) + 7 .000000000000000 .707106781186547 m, c(m) + 8 L for harmonic 65 type 3 + 2 number of components for harmonic 65 type 3 + -8 .000000000000000 .707106781186547 m, c(m) + 8 .000000000000000 -.707106781186547 m, c(m) + 8 L for harmonic 66 type 3 + 2 number of components for harmonic 66 type 3 + -7 .000000000000000 .707106781186547 m, c(m) + 7 .000000000000000 .707106781186547 m, c(m) + 8 L for harmonic 67 type 3 + 2 number of components for harmonic 67 type 3 + -6 .000000000000000 .707106781186547 m, c(m) + 6 .000000000000000 -.707106781186547 m, c(m) + 8 L for harmonic 68 type 3 + 2 number of components for harmonic 68 type 3 + -5 .000000000000000 .707106781186547 m, c(m) + 5 .000000000000000 .707106781186547 m, c(m) + 8 L for harmonic 69 type 3 + 2 number of components for harmonic 69 type 3 + -4 .000000000000000 .707106781186547 m, c(m) + 4 .000000000000000 -.707106781186547 m, c(m) + 8 L for harmonic 70 type 3 + 2 number of components for harmonic 70 type 3 + -3 .000000000000000 .707106781186547 m, c(m) + 3 .000000000000000 .707106781186547 m, c(m) + 8 L for harmonic 71 type 3 + 2 number of components for harmonic 71 type 3 + -2 .000000000000000 .707106781186547 m, c(m) + 2 .000000000000000 -.707106781186547 m, c(m) + 8 L for harmonic 72 type 3 + 2 number of components for harmonic 72 type 3 + -1 .000000000000000 .707106781186547 m, c(m) + 1 .000000000000000 .707106781186547 m, c(m) + 8 L for harmonic 73 type 3 + 1 number of components for harmonic 73 type 3 + 0 1.00000000000000 .000000000000000 m, c(m) + 8 L for harmonic 74 type 3 + 2 number of components for harmonic 74 type 3 + -1 .707106781186547 .000000000000000 m, c(m) + 1 -.707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 75 type 3 + 2 number of components for harmonic 75 type 3 + -2 .707106781186547 .000000000000000 m, c(m) + 2 .707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 76 type 3 + 2 number of components for harmonic 76 type 3 + -3 .707106781186547 .000000000000000 m, c(m) + 3 -.707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 77 type 3 + 2 number of components for harmonic 77 type 3 + -4 .707106781186547 .000000000000000 m, c(m) + 4 .707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 78 type 3 + 2 number of components for harmonic 78 type 3 + -5 .707106781186547 .000000000000000 m, c(m) + 5 -.707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 79 type 3 + 2 number of components for harmonic 79 type 3 + -6 .707106781186547 .000000000000000 m, c(m) + 6 .707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 80 type 3 + 2 number of components for harmonic 80 type 3 + -7 .707106781186547 .000000000000000 m, c(m) + 7 -.707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 81 type 3 + 2 number of components for harmonic 81 type 3 + -8 .707106781186547 .000000000000000 m, c(m) + 8 .707106781186547 .000000000000000 m, c(m) + Harmonics for type 4 + 1 sites of type 4 + -.408000000000000 .000000000000000 .500000000000000 + .000000000000000 .000000000000000 .000000000000000 1 + 81 number of harmonics for type 4 + 0 L for harmonic 1 type 4 + 1 number of components for harmonic 1 type 4 + 0 1.00000000000000 .000000000000000 m, c(m) + 1 L for harmonic 2 type 4 + 2 number of components for harmonic 2 type 4 + -1 -.707106781186547 .000000000000000 m, c(m) + 1 -.707106781186547 .000000000000000 m, c(m) + 1 L for harmonic 3 type 4 + 1 number of components for harmonic 3 type 4 + 0 .000000000000000 1.00000000000000 m, c(m) + 1 L for harmonic 4 type 4 + 2 number of components for harmonic 4 type 4 + -1 .000000000000000 .707106781186547 m, c(m) + 1 .000000000000000 -.707106781186547 m, c(m) + 2 L for harmonic 5 type 4 + 2 number of components for harmonic 5 type 4 + -2 .000000000000000 -.707106781186547 m, c(m) + 2 .000000000000000 .707106781186547 m, c(m) + 2 L for harmonic 6 type 4 + 2 number of components for harmonic 6 type 4 + -1 .000000000000000 -.707106781186547 m, c(m) + 1 .000000000000000 -.707106781186547 m, c(m) + 2 L for harmonic 7 type 4 + 1 number of components for harmonic 7 type 4 + 0 -1.00000000000000 .000000000000000 m, c(m) + 2 L for harmonic 8 type 4 + 2 number of components for harmonic 8 type 4 + -1 -.707106781186547 .000000000000000 m, c(m) + 1 .707106781186547 .000000000000000 m, c(m) + 2 L for harmonic 9 type 4 + 2 number of components for harmonic 9 type 4 + -2 -.707106781186547 .000000000000000 m, c(m) + 2 -.707106781186547 .000000000000000 m, c(m) + 3 L for harmonic 10 type 4 + 2 number of components for harmonic 10 type 4 + -3 .707106781186547 .000000000000000 m, c(m) + 3 .707106781186547 .000000000000000 m, c(m) + 3 L for harmonic 11 type 4 + 2 number of components for harmonic 11 type 4 + -2 .707106781186547 .000000000000000 m, c(m) + 2 -.707106781186547 .000000000000000 m, c(m) + 3 L for harmonic 12 type 4 + 2 number of components for harmonic 12 type 4 + -1 .707106781186547 .000000000000000 m, c(m) + 1 .707106781186547 .000000000000000 m, c(m) + 3 L for harmonic 13 type 4 + 1 number of components for harmonic 13 type 4 + 0 .000000000000000 -1.00000000000000 m, c(m) + 3 L for harmonic 14 type 4 + 2 number of components for harmonic 14 type 4 + -1 .000000000000000 -.707106781186547 m, c(m) + 1 .000000000000000 .707106781186547 m, c(m) + 3 L for harmonic 15 type 4 + 2 number of components for harmonic 15 type 4 + -2 .000000000000000 -.707106781186547 m, c(m) + 2 .000000000000000 -.707106781186547 m, c(m) + 3 L for harmonic 16 type 4 + 2 number of components for harmonic 16 type 4 + -3 .000000000000000 -.707106781186547 m, c(m) + 3 .000000000000000 .707106781186547 m, c(m) + 4 L for harmonic 17 type 4 + 2 number of components for harmonic 17 type 4 + -4 .000000000000000 .707106781186547 m, c(m) + 4 .000000000000000 -.707106781186547 m, c(m) + 4 L for harmonic 18 type 4 + 2 number of components for harmonic 18 type 4 + -3 .000000000000000 .707106781186547 m, c(m) + 3 .000000000000000 .707106781186547 m, c(m) + 4 L for harmonic 19 type 4 + 2 number of components for harmonic 19 type 4 + -2 .000000000000000 .707106781186547 m, c(m) + 2 .000000000000000 -.707106781186547 m, c(m) + 4 L for harmonic 20 type 4 + 2 number of components for harmonic 20 type 4 + -1 .000000000000000 .707106781186547 m, c(m) + 1 .000000000000000 .707106781186547 m, c(m) + 4 L for harmonic 21 type 4 + 1 number of components for harmonic 21 type 4 + 0 1.00000000000000 .000000000000000 m, c(m) + 4 L for harmonic 22 type 4 + 2 number of components for harmonic 22 type 4 + -1 .707106781186547 .000000000000000 m, c(m) + 1 -.707106781186547 .000000000000000 m, c(m) + 4 L for harmonic 23 type 4 + 2 number of components for harmonic 23 type 4 + -2 .707106781186547 .000000000000000 m, c(m) + 2 .707106781186547 .000000000000000 m, c(m) + 4 L for harmonic 24 type 4 + 2 number of components for harmonic 24 type 4 + -3 .707106781186547 .000000000000000 m, c(m) + 3 -.707106781186547 .000000000000000 m, c(m) + 4 L for harmonic 25 type 4 + 2 number of components for harmonic 25 type 4 + -4 .707106781186547 .000000000000000 m, c(m) + 4 .707106781186547 .000000000000000 m, c(m) + 5 L for harmonic 26 type 4 + 2 number of components for harmonic 26 type 4 + -5 -.707106781186547 .000000000000000 m, c(m) + 5 -.707106781186547 .000000000000000 m, c(m) + 5 L for harmonic 27 type 4 + 2 number of components for harmonic 27 type 4 + -4 -.707106781186547 .000000000000000 m, c(m) + 4 .707106781186547 .000000000000000 m, c(m) + 5 L for harmonic 28 type 4 + 2 number of components for harmonic 28 type 4 + -3 -.707106781186547 .000000000000000 m, c(m) + 3 -.707106781186547 .000000000000000 m, c(m) + 5 L for harmonic 29 type 4 + 2 number of components for harmonic 29 type 4 + -2 -.707106781186547 .000000000000000 m, c(m) + 2 .707106781186547 .000000000000000 m, c(m) + 5 L for harmonic 30 type 4 + 2 number of components for harmonic 30 type 4 + -1 -.707106781186547 .000000000000000 m, c(m) + 1 -.707106781186547 .000000000000000 m, c(m) + 5 L for harmonic 31 type 4 + 1 number of components for harmonic 31 type 4 + 0 .000000000000000 1.00000000000000 m, c(m) + 5 L for harmonic 32 type 4 + 2 number of components for harmonic 32 type 4 + -1 .000000000000000 .707106781186547 m, c(m) + 1 .000000000000000 -.707106781186547 m, c(m) + 5 L for harmonic 33 type 4 + 2 number of components for harmonic 33 type 4 + -2 .000000000000000 .707106781186547 m, c(m) + 2 .000000000000000 .707106781186547 m, c(m) + 5 L for harmonic 34 type 4 + 2 number of components for harmonic 34 type 4 + -3 .000000000000000 .707106781186547 m, c(m) + 3 .000000000000000 -.707106781186547 m, c(m) + 5 L for harmonic 35 type 4 + 2 number of components for harmonic 35 type 4 + -4 .000000000000000 .707106781186547 m, c(m) + 4 .000000000000000 .707106781186547 m, c(m) + 5 L for harmonic 36 type 4 + 2 number of components for harmonic 36 type 4 + -5 .000000000000000 .707106781186547 m, c(m) + 5 .000000000000000 -.707106781186547 m, c(m) + 6 L for harmonic 37 type 4 + 2 number of components for harmonic 37 type 4 + -6 .000000000000000 -.707106781186547 m, c(m) + 6 .000000000000000 .707106781186547 m, c(m) + 6 L for harmonic 38 type 4 + 2 number of components for harmonic 38 type 4 + -5 .000000000000000 -.707106781186547 m, c(m) + 5 .000000000000000 -.707106781186547 m, c(m) + 6 L for harmonic 39 type 4 + 2 number of components for harmonic 39 type 4 + -4 .000000000000000 -.707106781186547 m, c(m) + 4 .000000000000000 .707106781186547 m, c(m) + 6 L for harmonic 40 type 4 + 2 number of components for harmonic 40 type 4 + -3 .000000000000000 -.707106781186547 m, c(m) + 3 .000000000000000 -.707106781186547 m, c(m) + 6 L for harmonic 41 type 4 + 2 number of components for harmonic 41 type 4 + -2 .000000000000000 -.707106781186547 m, c(m) + 2 .000000000000000 .707106781186547 m, c(m) + 6 L for harmonic 42 type 4 + 2 number of components for harmonic 42 type 4 + -1 .000000000000000 -.707106781186547 m, c(m) + 1 .000000000000000 -.707106781186547 m, c(m) + 6 L for harmonic 43 type 4 + 1 number of components for harmonic 43 type 4 + 0 -1.00000000000000 .000000000000000 m, c(m) + 6 L for harmonic 44 type 4 + 2 number of components for harmonic 44 type 4 + -1 -.707106781186547 .000000000000000 m, c(m) + 1 .707106781186547 .000000000000000 m, c(m) + 6 L for harmonic 45 type 4 + 2 number of components for harmonic 45 type 4 + -2 -.707106781186547 .000000000000000 m, c(m) + 2 -.707106781186547 .000000000000000 m, c(m) + 6 L for harmonic 46 type 4 + 2 number of components for harmonic 46 type 4 + -3 -.707106781186547 .000000000000000 m, c(m) + 3 .707106781186547 .000000000000000 m, c(m) + 6 L for harmonic 47 type 4 + 2 number of components for harmonic 47 type 4 + -4 -.707106781186547 .000000000000000 m, c(m) + 4 -.707106781186547 .000000000000000 m, c(m) + 6 L for harmonic 48 type 4 + 2 number of components for harmonic 48 type 4 + -5 -.707106781186547 .000000000000000 m, c(m) + 5 .707106781186547 .000000000000000 m, c(m) + 6 L for harmonic 49 type 4 + 2 number of components for harmonic 49 type 4 + -6 -.707106781186547 .000000000000000 m, c(m) + 6 -.707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 50 type 4 + 2 number of components for harmonic 50 type 4 + -7 .707106781186547 .000000000000000 m, c(m) + 7 .707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 51 type 4 + 2 number of components for harmonic 51 type 4 + -6 .707106781186547 .000000000000000 m, c(m) + 6 -.707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 52 type 4 + 2 number of components for harmonic 52 type 4 + -5 .707106781186547 .000000000000000 m, c(m) + 5 .707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 53 type 4 + 2 number of components for harmonic 53 type 4 + -4 .707106781186547 .000000000000000 m, c(m) + 4 -.707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 54 type 4 + 2 number of components for harmonic 54 type 4 + -3 .707106781186547 .000000000000000 m, c(m) + 3 .707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 55 type 4 + 2 number of components for harmonic 55 type 4 + -2 .707106781186547 .000000000000000 m, c(m) + 2 -.707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 56 type 4 + 2 number of components for harmonic 56 type 4 + -1 .707106781186547 .000000000000000 m, c(m) + 1 .707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 57 type 4 + 1 number of components for harmonic 57 type 4 + 0 .000000000000000 -1.00000000000000 m, c(m) + 7 L for harmonic 58 type 4 + 2 number of components for harmonic 58 type 4 + -1 .000000000000000 -.707106781186547 m, c(m) + 1 .000000000000000 .707106781186547 m, c(m) + 7 L for harmonic 59 type 4 + 2 number of components for harmonic 59 type 4 + -2 .000000000000000 -.707106781186547 m, c(m) + 2 .000000000000000 -.707106781186547 m, c(m) + 7 L for harmonic 60 type 4 + 2 number of components for harmonic 60 type 4 + -3 .000000000000000 -.707106781186547 m, c(m) + 3 .000000000000000 .707106781186547 m, c(m) + 7 L for harmonic 61 type 4 + 2 number of components for harmonic 61 type 4 + -4 .000000000000000 -.707106781186547 m, c(m) + 4 .000000000000000 -.707106781186547 m, c(m) + 7 L for harmonic 62 type 4 + 2 number of components for harmonic 62 type 4 + -5 .000000000000000 -.707106781186547 m, c(m) + 5 .000000000000000 .707106781186547 m, c(m) + 7 L for harmonic 63 type 4 + 2 number of components for harmonic 63 type 4 + -6 .000000000000000 -.707106781186547 m, c(m) + 6 .000000000000000 -.707106781186547 m, c(m) + 7 L for harmonic 64 type 4 + 2 number of components for harmonic 64 type 4 + -7 .000000000000000 -.707106781186547 m, c(m) + 7 .000000000000000 .707106781186547 m, c(m) + 8 L for harmonic 65 type 4 + 2 number of components for harmonic 65 type 4 + -8 .000000000000000 .707106781186547 m, c(m) + 8 .000000000000000 -.707106781186547 m, c(m) + 8 L for harmonic 66 type 4 + 2 number of components for harmonic 66 type 4 + -7 .000000000000000 .707106781186547 m, c(m) + 7 .000000000000000 .707106781186547 m, c(m) + 8 L for harmonic 67 type 4 + 2 number of components for harmonic 67 type 4 + -6 .000000000000000 .707106781186547 m, c(m) + 6 .000000000000000 -.707106781186547 m, c(m) + 8 L for harmonic 68 type 4 + 2 number of components for harmonic 68 type 4 + -5 .000000000000000 .707106781186547 m, c(m) + 5 .000000000000000 .707106781186547 m, c(m) + 8 L for harmonic 69 type 4 + 2 number of components for harmonic 69 type 4 + -4 .000000000000000 .707106781186547 m, c(m) + 4 .000000000000000 -.707106781186547 m, c(m) + 8 L for harmonic 70 type 4 + 2 number of components for harmonic 70 type 4 + -3 .000000000000000 .707106781186547 m, c(m) + 3 .000000000000000 .707106781186547 m, c(m) + 8 L for harmonic 71 type 4 + 2 number of components for harmonic 71 type 4 + -2 .000000000000000 .707106781186547 m, c(m) + 2 .000000000000000 -.707106781186547 m, c(m) + 8 L for harmonic 72 type 4 + 2 number of components for harmonic 72 type 4 + -1 .000000000000000 .707106781186547 m, c(m) + 1 .000000000000000 .707106781186547 m, c(m) + 8 L for harmonic 73 type 4 + 1 number of components for harmonic 73 type 4 + 0 1.00000000000000 .000000000000000 m, c(m) + 8 L for harmonic 74 type 4 + 2 number of components for harmonic 74 type 4 + -1 .707106781186547 .000000000000000 m, c(m) + 1 -.707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 75 type 4 + 2 number of components for harmonic 75 type 4 + -2 .707106781186547 .000000000000000 m, c(m) + 2 .707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 76 type 4 + 2 number of components for harmonic 76 type 4 + -3 .707106781186547 .000000000000000 m, c(m) + 3 -.707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 77 type 4 + 2 number of components for harmonic 77 type 4 + -4 .707106781186547 .000000000000000 m, c(m) + 4 .707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 78 type 4 + 2 number of components for harmonic 78 type 4 + -5 .707106781186547 .000000000000000 m, c(m) + 5 -.707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 79 type 4 + 2 number of components for harmonic 79 type 4 + -6 .707106781186547 .000000000000000 m, c(m) + 6 .707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 80 type 4 + 2 number of components for harmonic 80 type 4 + -7 .707106781186547 .000000000000000 m, c(m) + 7 -.707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 81 type 4 + 2 number of components for harmonic 81 type 4 + -8 .707106781186547 .000000000000000 m, c(m) + 8 .707106781186547 .000000000000000 m, c(m) + Harmonics for type 5 + 1 sites of type 5 + .408000000000010 .408000000000000 .500000000000000 + .000000000000000 .000000000000000 .000000000000000 1 + 81 number of harmonics for type 5 + 0 L for harmonic 1 type 5 + 1 number of components for harmonic 1 type 5 + 0 1.00000000000000 .000000000000000 m, c(m) + 1 L for harmonic 2 type 5 + 2 number of components for harmonic 2 type 5 + -1 -.707106781186547 .000000000000000 m, c(m) + 1 -.707106781186547 .000000000000000 m, c(m) + 1 L for harmonic 3 type 5 + 1 number of components for harmonic 3 type 5 + 0 .000000000000000 1.00000000000000 m, c(m) + 1 L for harmonic 4 type 5 + 2 number of components for harmonic 4 type 5 + -1 .000000000000000 .707106781186547 m, c(m) + 1 .000000000000000 -.707106781186547 m, c(m) + 2 L for harmonic 5 type 5 + 2 number of components for harmonic 5 type 5 + -2 .000000000000000 -.707106781186547 m, c(m) + 2 .000000000000000 .707106781186547 m, c(m) + 2 L for harmonic 6 type 5 + 2 number of components for harmonic 6 type 5 + -1 .000000000000000 -.707106781186547 m, c(m) + 1 .000000000000000 -.707106781186547 m, c(m) + 2 L for harmonic 7 type 5 + 1 number of components for harmonic 7 type 5 + 0 -1.00000000000000 .000000000000000 m, c(m) + 2 L for harmonic 8 type 5 + 2 number of components for harmonic 8 type 5 + -1 -.707106781186547 .000000000000000 m, c(m) + 1 .707106781186547 .000000000000000 m, c(m) + 2 L for harmonic 9 type 5 + 2 number of components for harmonic 9 type 5 + -2 -.707106781186547 .000000000000000 m, c(m) + 2 -.707106781186547 .000000000000000 m, c(m) + 3 L for harmonic 10 type 5 + 2 number of components for harmonic 10 type 5 + -3 .707106781186547 .000000000000000 m, c(m) + 3 .707106781186547 .000000000000000 m, c(m) + 3 L for harmonic 11 type 5 + 2 number of components for harmonic 11 type 5 + -2 .707106781186547 .000000000000000 m, c(m) + 2 -.707106781186547 .000000000000000 m, c(m) + 3 L for harmonic 12 type 5 + 2 number of components for harmonic 12 type 5 + -1 .707106781186547 .000000000000000 m, c(m) + 1 .707106781186547 .000000000000000 m, c(m) + 3 L for harmonic 13 type 5 + 1 number of components for harmonic 13 type 5 + 0 .000000000000000 -1.00000000000000 m, c(m) + 3 L for harmonic 14 type 5 + 2 number of components for harmonic 14 type 5 + -1 .000000000000000 -.707106781186547 m, c(m) + 1 .000000000000000 .707106781186547 m, c(m) + 3 L for harmonic 15 type 5 + 2 number of components for harmonic 15 type 5 + -2 .000000000000000 -.707106781186547 m, c(m) + 2 .000000000000000 -.707106781186547 m, c(m) + 3 L for harmonic 16 type 5 + 2 number of components for harmonic 16 type 5 + -3 .000000000000000 -.707106781186547 m, c(m) + 3 .000000000000000 .707106781186547 m, c(m) + 4 L for harmonic 17 type 5 + 2 number of components for harmonic 17 type 5 + -4 .000000000000000 .707106781186547 m, c(m) + 4 .000000000000000 -.707106781186547 m, c(m) + 4 L for harmonic 18 type 5 + 2 number of components for harmonic 18 type 5 + -3 .000000000000000 .707106781186547 m, c(m) + 3 .000000000000000 .707106781186547 m, c(m) + 4 L for harmonic 19 type 5 + 2 number of components for harmonic 19 type 5 + -2 .000000000000000 .707106781186547 m, c(m) + 2 .000000000000000 -.707106781186547 m, c(m) + 4 L for harmonic 20 type 5 + 2 number of components for harmonic 20 type 5 + -1 .000000000000000 .707106781186547 m, c(m) + 1 .000000000000000 .707106781186547 m, c(m) + 4 L for harmonic 21 type 5 + 1 number of components for harmonic 21 type 5 + 0 1.00000000000000 .000000000000000 m, c(m) + 4 L for harmonic 22 type 5 + 2 number of components for harmonic 22 type 5 + -1 .707106781186547 .000000000000000 m, c(m) + 1 -.707106781186547 .000000000000000 m, c(m) + 4 L for harmonic 23 type 5 + 2 number of components for harmonic 23 type 5 + -2 .707106781186547 .000000000000000 m, c(m) + 2 .707106781186547 .000000000000000 m, c(m) + 4 L for harmonic 24 type 5 + 2 number of components for harmonic 24 type 5 + -3 .707106781186547 .000000000000000 m, c(m) + 3 -.707106781186547 .000000000000000 m, c(m) + 4 L for harmonic 25 type 5 + 2 number of components for harmonic 25 type 5 + -4 .707106781186547 .000000000000000 m, c(m) + 4 .707106781186547 .000000000000000 m, c(m) + 5 L for harmonic 26 type 5 + 2 number of components for harmonic 26 type 5 + -5 -.707106781186547 .000000000000000 m, c(m) + 5 -.707106781186547 .000000000000000 m, c(m) + 5 L for harmonic 27 type 5 + 2 number of components for harmonic 27 type 5 + -4 -.707106781186547 .000000000000000 m, c(m) + 4 .707106781186547 .000000000000000 m, c(m) + 5 L for harmonic 28 type 5 + 2 number of components for harmonic 28 type 5 + -3 -.707106781186547 .000000000000000 m, c(m) + 3 -.707106781186547 .000000000000000 m, c(m) + 5 L for harmonic 29 type 5 + 2 number of components for harmonic 29 type 5 + -2 -.707106781186547 .000000000000000 m, c(m) + 2 .707106781186547 .000000000000000 m, c(m) + 5 L for harmonic 30 type 5 + 2 number of components for harmonic 30 type 5 + -1 -.707106781186547 .000000000000000 m, c(m) + 1 -.707106781186547 .000000000000000 m, c(m) + 5 L for harmonic 31 type 5 + 1 number of components for harmonic 31 type 5 + 0 .000000000000000 1.00000000000000 m, c(m) + 5 L for harmonic 32 type 5 + 2 number of components for harmonic 32 type 5 + -1 .000000000000000 .707106781186547 m, c(m) + 1 .000000000000000 -.707106781186547 m, c(m) + 5 L for harmonic 33 type 5 + 2 number of components for harmonic 33 type 5 + -2 .000000000000000 .707106781186547 m, c(m) + 2 .000000000000000 .707106781186547 m, c(m) + 5 L for harmonic 34 type 5 + 2 number of components for harmonic 34 type 5 + -3 .000000000000000 .707106781186547 m, c(m) + 3 .000000000000000 -.707106781186547 m, c(m) + 5 L for harmonic 35 type 5 + 2 number of components for harmonic 35 type 5 + -4 .000000000000000 .707106781186547 m, c(m) + 4 .000000000000000 .707106781186547 m, c(m) + 5 L for harmonic 36 type 5 + 2 number of components for harmonic 36 type 5 + -5 .000000000000000 .707106781186547 m, c(m) + 5 .000000000000000 -.707106781186547 m, c(m) + 6 L for harmonic 37 type 5 + 2 number of components for harmonic 37 type 5 + -6 .000000000000000 -.707106781186547 m, c(m) + 6 .000000000000000 .707106781186547 m, c(m) + 6 L for harmonic 38 type 5 + 2 number of components for harmonic 38 type 5 + -5 .000000000000000 -.707106781186547 m, c(m) + 5 .000000000000000 -.707106781186547 m, c(m) + 6 L for harmonic 39 type 5 + 2 number of components for harmonic 39 type 5 + -4 .000000000000000 -.707106781186547 m, c(m) + 4 .000000000000000 .707106781186547 m, c(m) + 6 L for harmonic 40 type 5 + 2 number of components for harmonic 40 type 5 + -3 .000000000000000 -.707106781186547 m, c(m) + 3 .000000000000000 -.707106781186547 m, c(m) + 6 L for harmonic 41 type 5 + 2 number of components for harmonic 41 type 5 + -2 .000000000000000 -.707106781186547 m, c(m) + 2 .000000000000000 .707106781186547 m, c(m) + 6 L for harmonic 42 type 5 + 2 number of components for harmonic 42 type 5 + -1 .000000000000000 -.707106781186547 m, c(m) + 1 .000000000000000 -.707106781186547 m, c(m) + 6 L for harmonic 43 type 5 + 1 number of components for harmonic 43 type 5 + 0 -1.00000000000000 .000000000000000 m, c(m) + 6 L for harmonic 44 type 5 + 2 number of components for harmonic 44 type 5 + -1 -.707106781186547 .000000000000000 m, c(m) + 1 .707106781186547 .000000000000000 m, c(m) + 6 L for harmonic 45 type 5 + 2 number of components for harmonic 45 type 5 + -2 -.707106781186547 .000000000000000 m, c(m) + 2 -.707106781186547 .000000000000000 m, c(m) + 6 L for harmonic 46 type 5 + 2 number of components for harmonic 46 type 5 + -3 -.707106781186547 .000000000000000 m, c(m) + 3 .707106781186547 .000000000000000 m, c(m) + 6 L for harmonic 47 type 5 + 2 number of components for harmonic 47 type 5 + -4 -.707106781186547 .000000000000000 m, c(m) + 4 -.707106781186547 .000000000000000 m, c(m) + 6 L for harmonic 48 type 5 + 2 number of components for harmonic 48 type 5 + -5 -.707106781186547 .000000000000000 m, c(m) + 5 .707106781186547 .000000000000000 m, c(m) + 6 L for harmonic 49 type 5 + 2 number of components for harmonic 49 type 5 + -6 -.707106781186547 .000000000000000 m, c(m) + 6 -.707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 50 type 5 + 2 number of components for harmonic 50 type 5 + -7 .707106781186547 .000000000000000 m, c(m) + 7 .707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 51 type 5 + 2 number of components for harmonic 51 type 5 + -6 .707106781186547 .000000000000000 m, c(m) + 6 -.707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 52 type 5 + 2 number of components for harmonic 52 type 5 + -5 .707106781186547 .000000000000000 m, c(m) + 5 .707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 53 type 5 + 2 number of components for harmonic 53 type 5 + -4 .707106781186547 .000000000000000 m, c(m) + 4 -.707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 54 type 5 + 2 number of components for harmonic 54 type 5 + -3 .707106781186547 .000000000000000 m, c(m) + 3 .707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 55 type 5 + 2 number of components for harmonic 55 type 5 + -2 .707106781186547 .000000000000000 m, c(m) + 2 -.707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 56 type 5 + 2 number of components for harmonic 56 type 5 + -1 .707106781186547 .000000000000000 m, c(m) + 1 .707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 57 type 5 + 1 number of components for harmonic 57 type 5 + 0 .000000000000000 -1.00000000000000 m, c(m) + 7 L for harmonic 58 type 5 + 2 number of components for harmonic 58 type 5 + -1 .000000000000000 -.707106781186547 m, c(m) + 1 .000000000000000 .707106781186547 m, c(m) + 7 L for harmonic 59 type 5 + 2 number of components for harmonic 59 type 5 + -2 .000000000000000 -.707106781186547 m, c(m) + 2 .000000000000000 -.707106781186547 m, c(m) + 7 L for harmonic 60 type 5 + 2 number of components for harmonic 60 type 5 + -3 .000000000000000 -.707106781186547 m, c(m) + 3 .000000000000000 .707106781186547 m, c(m) + 7 L for harmonic 61 type 5 + 2 number of components for harmonic 61 type 5 + -4 .000000000000000 -.707106781186547 m, c(m) + 4 .000000000000000 -.707106781186547 m, c(m) + 7 L for harmonic 62 type 5 + 2 number of components for harmonic 62 type 5 + -5 .000000000000000 -.707106781186547 m, c(m) + 5 .000000000000000 .707106781186547 m, c(m) + 7 L for harmonic 63 type 5 + 2 number of components for harmonic 63 type 5 + -6 .000000000000000 -.707106781186547 m, c(m) + 6 .000000000000000 -.707106781186547 m, c(m) + 7 L for harmonic 64 type 5 + 2 number of components for harmonic 64 type 5 + -7 .000000000000000 -.707106781186547 m, c(m) + 7 .000000000000000 .707106781186547 m, c(m) + 8 L for harmonic 65 type 5 + 2 number of components for harmonic 65 type 5 + -8 .000000000000000 .707106781186547 m, c(m) + 8 .000000000000000 -.707106781186547 m, c(m) + 8 L for harmonic 66 type 5 + 2 number of components for harmonic 66 type 5 + -7 .000000000000000 .707106781186547 m, c(m) + 7 .000000000000000 .707106781186547 m, c(m) + 8 L for harmonic 67 type 5 + 2 number of components for harmonic 67 type 5 + -6 .000000000000000 .707106781186547 m, c(m) + 6 .000000000000000 -.707106781186547 m, c(m) + 8 L for harmonic 68 type 5 + 2 number of components for harmonic 68 type 5 + -5 .000000000000000 .707106781186547 m, c(m) + 5 .000000000000000 .707106781186547 m, c(m) + 8 L for harmonic 69 type 5 + 2 number of components for harmonic 69 type 5 + -4 .000000000000000 .707106781186547 m, c(m) + 4 .000000000000000 -.707106781186547 m, c(m) + 8 L for harmonic 70 type 5 + 2 number of components for harmonic 70 type 5 + -3 .000000000000000 .707106781186547 m, c(m) + 3 .000000000000000 .707106781186547 m, c(m) + 8 L for harmonic 71 type 5 + 2 number of components for harmonic 71 type 5 + -2 .000000000000000 .707106781186547 m, c(m) + 2 .000000000000000 -.707106781186547 m, c(m) + 8 L for harmonic 72 type 5 + 2 number of components for harmonic 72 type 5 + -1 .000000000000000 .707106781186547 m, c(m) + 1 .000000000000000 .707106781186547 m, c(m) + 8 L for harmonic 73 type 5 + 1 number of components for harmonic 73 type 5 + 0 1.00000000000000 .000000000000000 m, c(m) + 8 L for harmonic 74 type 5 + 2 number of components for harmonic 74 type 5 + -1 .707106781186547 .000000000000000 m, c(m) + 1 -.707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 75 type 5 + 2 number of components for harmonic 75 type 5 + -2 .707106781186547 .000000000000000 m, c(m) + 2 .707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 76 type 5 + 2 number of components for harmonic 76 type 5 + -3 .707106781186547 .000000000000000 m, c(m) + 3 -.707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 77 type 5 + 2 number of components for harmonic 77 type 5 + -4 .707106781186547 .000000000000000 m, c(m) + 4 .707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 78 type 5 + 2 number of components for harmonic 78 type 5 + -5 .707106781186547 .000000000000000 m, c(m) + 5 -.707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 79 type 5 + 2 number of components for harmonic 79 type 5 + -6 .707106781186547 .000000000000000 m, c(m) + 6 .707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 80 type 5 + 2 number of components for harmonic 80 type 5 + -7 .707106781186547 .000000000000000 m, c(m) + 7 -.707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 81 type 5 + 2 number of components for harmonic 81 type 5 + -8 .707106781186547 .000000000000000 m, c(m) + 8 .707106781186547 .000000000000000 m, c(m) + Harmonics for type 6 + 1 sites of type 6 + .000000000000000 -.408000000000000 .500000000000000 + .000000000000000 .000000000000000 .000000000000000 1 + 81 number of harmonics for type 6 + 0 L for harmonic 1 type 6 + 1 number of components for harmonic 1 type 6 + 0 1.00000000000000 .000000000000000 m, c(m) + 1 L for harmonic 2 type 6 + 2 number of components for harmonic 2 type 6 + -1 -.707106781186547 .000000000000000 m, c(m) + 1 -.707106781186547 .000000000000000 m, c(m) + 1 L for harmonic 3 type 6 + 1 number of components for harmonic 3 type 6 + 0 .000000000000000 1.00000000000000 m, c(m) + 1 L for harmonic 4 type 6 + 2 number of components for harmonic 4 type 6 + -1 .000000000000000 .707106781186547 m, c(m) + 1 .000000000000000 -.707106781186547 m, c(m) + 2 L for harmonic 5 type 6 + 2 number of components for harmonic 5 type 6 + -2 .000000000000000 -.707106781186547 m, c(m) + 2 .000000000000000 .707106781186547 m, c(m) + 2 L for harmonic 6 type 6 + 2 number of components for harmonic 6 type 6 + -1 .000000000000000 -.707106781186547 m, c(m) + 1 .000000000000000 -.707106781186547 m, c(m) + 2 L for harmonic 7 type 6 + 1 number of components for harmonic 7 type 6 + 0 -1.00000000000000 .000000000000000 m, c(m) + 2 L for harmonic 8 type 6 + 2 number of components for harmonic 8 type 6 + -1 -.707106781186547 .000000000000000 m, c(m) + 1 .707106781186547 .000000000000000 m, c(m) + 2 L for harmonic 9 type 6 + 2 number of components for harmonic 9 type 6 + -2 -.707106781186547 .000000000000000 m, c(m) + 2 -.707106781186547 .000000000000000 m, c(m) + 3 L for harmonic 10 type 6 + 2 number of components for harmonic 10 type 6 + -3 .707106781186547 .000000000000000 m, c(m) + 3 .707106781186547 .000000000000000 m, c(m) + 3 L for harmonic 11 type 6 + 2 number of components for harmonic 11 type 6 + -2 .707106781186547 .000000000000000 m, c(m) + 2 -.707106781186547 .000000000000000 m, c(m) + 3 L for harmonic 12 type 6 + 2 number of components for harmonic 12 type 6 + -1 .707106781186547 .000000000000000 m, c(m) + 1 .707106781186547 .000000000000000 m, c(m) + 3 L for harmonic 13 type 6 + 1 number of components for harmonic 13 type 6 + 0 .000000000000000 -1.00000000000000 m, c(m) + 3 L for harmonic 14 type 6 + 2 number of components for harmonic 14 type 6 + -1 .000000000000000 -.707106781186547 m, c(m) + 1 .000000000000000 .707106781186547 m, c(m) + 3 L for harmonic 15 type 6 + 2 number of components for harmonic 15 type 6 + -2 .000000000000000 -.707106781186547 m, c(m) + 2 .000000000000000 -.707106781186547 m, c(m) + 3 L for harmonic 16 type 6 + 2 number of components for harmonic 16 type 6 + -3 .000000000000000 -.707106781186547 m, c(m) + 3 .000000000000000 .707106781186547 m, c(m) + 4 L for harmonic 17 type 6 + 2 number of components for harmonic 17 type 6 + -4 .000000000000000 .707106781186547 m, c(m) + 4 .000000000000000 -.707106781186547 m, c(m) + 4 L for harmonic 18 type 6 + 2 number of components for harmonic 18 type 6 + -3 .000000000000000 .707106781186547 m, c(m) + 3 .000000000000000 .707106781186547 m, c(m) + 4 L for harmonic 19 type 6 + 2 number of components for harmonic 19 type 6 + -2 .000000000000000 .707106781186547 m, c(m) + 2 .000000000000000 -.707106781186547 m, c(m) + 4 L for harmonic 20 type 6 + 2 number of components for harmonic 20 type 6 + -1 .000000000000000 .707106781186547 m, c(m) + 1 .000000000000000 .707106781186547 m, c(m) + 4 L for harmonic 21 type 6 + 1 number of components for harmonic 21 type 6 + 0 1.00000000000000 .000000000000000 m, c(m) + 4 L for harmonic 22 type 6 + 2 number of components for harmonic 22 type 6 + -1 .707106781186547 .000000000000000 m, c(m) + 1 -.707106781186547 .000000000000000 m, c(m) + 4 L for harmonic 23 type 6 + 2 number of components for harmonic 23 type 6 + -2 .707106781186547 .000000000000000 m, c(m) + 2 .707106781186547 .000000000000000 m, c(m) + 4 L for harmonic 24 type 6 + 2 number of components for harmonic 24 type 6 + -3 .707106781186547 .000000000000000 m, c(m) + 3 -.707106781186547 .000000000000000 m, c(m) + 4 L for harmonic 25 type 6 + 2 number of components for harmonic 25 type 6 + -4 .707106781186547 .000000000000000 m, c(m) + 4 .707106781186547 .000000000000000 m, c(m) + 5 L for harmonic 26 type 6 + 2 number of components for harmonic 26 type 6 + -5 -.707106781186547 .000000000000000 m, c(m) + 5 -.707106781186547 .000000000000000 m, c(m) + 5 L for harmonic 27 type 6 + 2 number of components for harmonic 27 type 6 + -4 -.707106781186547 .000000000000000 m, c(m) + 4 .707106781186547 .000000000000000 m, c(m) + 5 L for harmonic 28 type 6 + 2 number of components for harmonic 28 type 6 + -3 -.707106781186547 .000000000000000 m, c(m) + 3 -.707106781186547 .000000000000000 m, c(m) + 5 L for harmonic 29 type 6 + 2 number of components for harmonic 29 type 6 + -2 -.707106781186547 .000000000000000 m, c(m) + 2 .707106781186547 .000000000000000 m, c(m) + 5 L for harmonic 30 type 6 + 2 number of components for harmonic 30 type 6 + -1 -.707106781186547 .000000000000000 m, c(m) + 1 -.707106781186547 .000000000000000 m, c(m) + 5 L for harmonic 31 type 6 + 1 number of components for harmonic 31 type 6 + 0 .000000000000000 1.00000000000000 m, c(m) + 5 L for harmonic 32 type 6 + 2 number of components for harmonic 32 type 6 + -1 .000000000000000 .707106781186547 m, c(m) + 1 .000000000000000 -.707106781186547 m, c(m) + 5 L for harmonic 33 type 6 + 2 number of components for harmonic 33 type 6 + -2 .000000000000000 .707106781186547 m, c(m) + 2 .000000000000000 .707106781186547 m, c(m) + 5 L for harmonic 34 type 6 + 2 number of components for harmonic 34 type 6 + -3 .000000000000000 .707106781186547 m, c(m) + 3 .000000000000000 -.707106781186547 m, c(m) + 5 L for harmonic 35 type 6 + 2 number of components for harmonic 35 type 6 + -4 .000000000000000 .707106781186547 m, c(m) + 4 .000000000000000 .707106781186547 m, c(m) + 5 L for harmonic 36 type 6 + 2 number of components for harmonic 36 type 6 + -5 .000000000000000 .707106781186547 m, c(m) + 5 .000000000000000 -.707106781186547 m, c(m) + 6 L for harmonic 37 type 6 + 2 number of components for harmonic 37 type 6 + -6 .000000000000000 -.707106781186547 m, c(m) + 6 .000000000000000 .707106781186547 m, c(m) + 6 L for harmonic 38 type 6 + 2 number of components for harmonic 38 type 6 + -5 .000000000000000 -.707106781186547 m, c(m) + 5 .000000000000000 -.707106781186547 m, c(m) + 6 L for harmonic 39 type 6 + 2 number of components for harmonic 39 type 6 + -4 .000000000000000 -.707106781186547 m, c(m) + 4 .000000000000000 .707106781186547 m, c(m) + 6 L for harmonic 40 type 6 + 2 number of components for harmonic 40 type 6 + -3 .000000000000000 -.707106781186547 m, c(m) + 3 .000000000000000 -.707106781186547 m, c(m) + 6 L for harmonic 41 type 6 + 2 number of components for harmonic 41 type 6 + -2 .000000000000000 -.707106781186547 m, c(m) + 2 .000000000000000 .707106781186547 m, c(m) + 6 L for harmonic 42 type 6 + 2 number of components for harmonic 42 type 6 + -1 .000000000000000 -.707106781186547 m, c(m) + 1 .000000000000000 -.707106781186547 m, c(m) + 6 L for harmonic 43 type 6 + 1 number of components for harmonic 43 type 6 + 0 -1.00000000000000 .000000000000000 m, c(m) + 6 L for harmonic 44 type 6 + 2 number of components for harmonic 44 type 6 + -1 -.707106781186547 .000000000000000 m, c(m) + 1 .707106781186547 .000000000000000 m, c(m) + 6 L for harmonic 45 type 6 + 2 number of components for harmonic 45 type 6 + -2 -.707106781186547 .000000000000000 m, c(m) + 2 -.707106781186547 .000000000000000 m, c(m) + 6 L for harmonic 46 type 6 + 2 number of components for harmonic 46 type 6 + -3 -.707106781186547 .000000000000000 m, c(m) + 3 .707106781186547 .000000000000000 m, c(m) + 6 L for harmonic 47 type 6 + 2 number of components for harmonic 47 type 6 + -4 -.707106781186547 .000000000000000 m, c(m) + 4 -.707106781186547 .000000000000000 m, c(m) + 6 L for harmonic 48 type 6 + 2 number of components for harmonic 48 type 6 + -5 -.707106781186547 .000000000000000 m, c(m) + 5 .707106781186547 .000000000000000 m, c(m) + 6 L for harmonic 49 type 6 + 2 number of components for harmonic 49 type 6 + -6 -.707106781186547 .000000000000000 m, c(m) + 6 -.707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 50 type 6 + 2 number of components for harmonic 50 type 6 + -7 .707106781186547 .000000000000000 m, c(m) + 7 .707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 51 type 6 + 2 number of components for harmonic 51 type 6 + -6 .707106781186547 .000000000000000 m, c(m) + 6 -.707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 52 type 6 + 2 number of components for harmonic 52 type 6 + -5 .707106781186547 .000000000000000 m, c(m) + 5 .707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 53 type 6 + 2 number of components for harmonic 53 type 6 + -4 .707106781186547 .000000000000000 m, c(m) + 4 -.707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 54 type 6 + 2 number of components for harmonic 54 type 6 + -3 .707106781186547 .000000000000000 m, c(m) + 3 .707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 55 type 6 + 2 number of components for harmonic 55 type 6 + -2 .707106781186547 .000000000000000 m, c(m) + 2 -.707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 56 type 6 + 2 number of components for harmonic 56 type 6 + -1 .707106781186547 .000000000000000 m, c(m) + 1 .707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 57 type 6 + 1 number of components for harmonic 57 type 6 + 0 .000000000000000 -1.00000000000000 m, c(m) + 7 L for harmonic 58 type 6 + 2 number of components for harmonic 58 type 6 + -1 .000000000000000 -.707106781186547 m, c(m) + 1 .000000000000000 .707106781186547 m, c(m) + 7 L for harmonic 59 type 6 + 2 number of components for harmonic 59 type 6 + -2 .000000000000000 -.707106781186547 m, c(m) + 2 .000000000000000 -.707106781186547 m, c(m) + 7 L for harmonic 60 type 6 + 2 number of components for harmonic 60 type 6 + -3 .000000000000000 -.707106781186547 m, c(m) + 3 .000000000000000 .707106781186547 m, c(m) + 7 L for harmonic 61 type 6 + 2 number of components for harmonic 61 type 6 + -4 .000000000000000 -.707106781186547 m, c(m) + 4 .000000000000000 -.707106781186547 m, c(m) + 7 L for harmonic 62 type 6 + 2 number of components for harmonic 62 type 6 + -5 .000000000000000 -.707106781186547 m, c(m) + 5 .000000000000000 .707106781186547 m, c(m) + 7 L for harmonic 63 type 6 + 2 number of components for harmonic 63 type 6 + -6 .000000000000000 -.707106781186547 m, c(m) + 6 .000000000000000 -.707106781186547 m, c(m) + 7 L for harmonic 64 type 6 + 2 number of components for harmonic 64 type 6 + -7 .000000000000000 -.707106781186547 m, c(m) + 7 .000000000000000 .707106781186547 m, c(m) + 8 L for harmonic 65 type 6 + 2 number of components for harmonic 65 type 6 + -8 .000000000000000 .707106781186547 m, c(m) + 8 .000000000000000 -.707106781186547 m, c(m) + 8 L for harmonic 66 type 6 + 2 number of components for harmonic 66 type 6 + -7 .000000000000000 .707106781186547 m, c(m) + 7 .000000000000000 .707106781186547 m, c(m) + 8 L for harmonic 67 type 6 + 2 number of components for harmonic 67 type 6 + -6 .000000000000000 .707106781186547 m, c(m) + 6 .000000000000000 -.707106781186547 m, c(m) + 8 L for harmonic 68 type 6 + 2 number of components for harmonic 68 type 6 + -5 .000000000000000 .707106781186547 m, c(m) + 5 .000000000000000 .707106781186547 m, c(m) + 8 L for harmonic 69 type 6 + 2 number of components for harmonic 69 type 6 + -4 .000000000000000 .707106781186547 m, c(m) + 4 .000000000000000 -.707106781186547 m, c(m) + 8 L for harmonic 70 type 6 + 2 number of components for harmonic 70 type 6 + -3 .000000000000000 .707106781186547 m, c(m) + 3 .000000000000000 .707106781186547 m, c(m) + 8 L for harmonic 71 type 6 + 2 number of components for harmonic 71 type 6 + -2 .000000000000000 .707106781186547 m, c(m) + 2 .000000000000000 -.707106781186547 m, c(m) + 8 L for harmonic 72 type 6 + 2 number of components for harmonic 72 type 6 + -1 .000000000000000 .707106781186547 m, c(m) + 1 .000000000000000 .707106781186547 m, c(m) + 8 L for harmonic 73 type 6 + 1 number of components for harmonic 73 type 6 + 0 1.00000000000000 .000000000000000 m, c(m) + 8 L for harmonic 74 type 6 + 2 number of components for harmonic 74 type 6 + -1 .707106781186547 .000000000000000 m, c(m) + 1 -.707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 75 type 6 + 2 number of components for harmonic 75 type 6 + -2 .707106781186547 .000000000000000 m, c(m) + 2 .707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 76 type 6 + 2 number of components for harmonic 76 type 6 + -3 .707106781186547 .000000000000000 m, c(m) + 3 -.707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 77 type 6 + 2 number of components for harmonic 77 type 6 + -4 .707106781186547 .000000000000000 m, c(m) + 4 .707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 78 type 6 + 2 number of components for harmonic 78 type 6 + -5 .707106781186547 .000000000000000 m, c(m) + 5 -.707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 79 type 6 + 2 number of components for harmonic 79 type 6 + -6 .707106781186547 .000000000000000 m, c(m) + 6 .707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 80 type 6 + 2 number of components for harmonic 80 type 6 + -7 .707106781186547 .000000000000000 m, c(m) + 7 -.707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 81 type 6 + 2 number of components for harmonic 81 type 6 + -8 .707106781186547 .000000000000000 m, c(m) + 8 .707106781186547 .000000000000000 m, c(m) + Harmonics for type 7 + 1 sites of type 7 + .333333333333333 -.333333333333333 .000000000000000 + .000000000000000 .000000000000000 .000000000000000 1 + 81 number of harmonics for type 7 + 0 L for harmonic 1 type 7 + 1 number of components for harmonic 1 type 7 + 0 1.00000000000000 .000000000000000 m, c(m) + 1 L for harmonic 2 type 7 + 2 number of components for harmonic 2 type 7 + -1 -.707106781186547 .000000000000000 m, c(m) + 1 -.707106781186547 .000000000000000 m, c(m) + 1 L for harmonic 3 type 7 + 1 number of components for harmonic 3 type 7 + 0 .000000000000000 1.00000000000000 m, c(m) + 1 L for harmonic 4 type 7 + 2 number of components for harmonic 4 type 7 + -1 .000000000000000 .707106781186547 m, c(m) + 1 .000000000000000 -.707106781186547 m, c(m) + 2 L for harmonic 5 type 7 + 2 number of components for harmonic 5 type 7 + -2 .000000000000000 -.707106781186547 m, c(m) + 2 .000000000000000 .707106781186547 m, c(m) + 2 L for harmonic 6 type 7 + 2 number of components for harmonic 6 type 7 + -1 .000000000000000 -.707106781186547 m, c(m) + 1 .000000000000000 -.707106781186547 m, c(m) + 2 L for harmonic 7 type 7 + 1 number of components for harmonic 7 type 7 + 0 -1.00000000000000 .000000000000000 m, c(m) + 2 L for harmonic 8 type 7 + 2 number of components for harmonic 8 type 7 + -1 -.707106781186547 .000000000000000 m, c(m) + 1 .707106781186547 .000000000000000 m, c(m) + 2 L for harmonic 9 type 7 + 2 number of components for harmonic 9 type 7 + -2 -.707106781186547 .000000000000000 m, c(m) + 2 -.707106781186547 .000000000000000 m, c(m) + 3 L for harmonic 10 type 7 + 2 number of components for harmonic 10 type 7 + -3 .707106781186547 .000000000000000 m, c(m) + 3 .707106781186547 .000000000000000 m, c(m) + 3 L for harmonic 11 type 7 + 2 number of components for harmonic 11 type 7 + -2 .707106781186547 .000000000000000 m, c(m) + 2 -.707106781186547 .000000000000000 m, c(m) + 3 L for harmonic 12 type 7 + 2 number of components for harmonic 12 type 7 + -1 .707106781186547 .000000000000000 m, c(m) + 1 .707106781186547 .000000000000000 m, c(m) + 3 L for harmonic 13 type 7 + 1 number of components for harmonic 13 type 7 + 0 .000000000000000 -1.00000000000000 m, c(m) + 3 L for harmonic 14 type 7 + 2 number of components for harmonic 14 type 7 + -1 .000000000000000 -.707106781186547 m, c(m) + 1 .000000000000000 .707106781186547 m, c(m) + 3 L for harmonic 15 type 7 + 2 number of components for harmonic 15 type 7 + -2 .000000000000000 -.707106781186547 m, c(m) + 2 .000000000000000 -.707106781186547 m, c(m) + 3 L for harmonic 16 type 7 + 2 number of components for harmonic 16 type 7 + -3 .000000000000000 -.707106781186547 m, c(m) + 3 .000000000000000 .707106781186547 m, c(m) + 4 L for harmonic 17 type 7 + 2 number of components for harmonic 17 type 7 + -4 .000000000000000 .707106781186547 m, c(m) + 4 .000000000000000 -.707106781186547 m, c(m) + 4 L for harmonic 18 type 7 + 2 number of components for harmonic 18 type 7 + -3 .000000000000000 .707106781186547 m, c(m) + 3 .000000000000000 .707106781186547 m, c(m) + 4 L for harmonic 19 type 7 + 2 number of components for harmonic 19 type 7 + -2 .000000000000000 .707106781186547 m, c(m) + 2 .000000000000000 -.707106781186547 m, c(m) + 4 L for harmonic 20 type 7 + 2 number of components for harmonic 20 type 7 + -1 .000000000000000 .707106781186547 m, c(m) + 1 .000000000000000 .707106781186547 m, c(m) + 4 L for harmonic 21 type 7 + 1 number of components for harmonic 21 type 7 + 0 1.00000000000000 .000000000000000 m, c(m) + 4 L for harmonic 22 type 7 + 2 number of components for harmonic 22 type 7 + -1 .707106781186547 .000000000000000 m, c(m) + 1 -.707106781186547 .000000000000000 m, c(m) + 4 L for harmonic 23 type 7 + 2 number of components for harmonic 23 type 7 + -2 .707106781186547 .000000000000000 m, c(m) + 2 .707106781186547 .000000000000000 m, c(m) + 4 L for harmonic 24 type 7 + 2 number of components for harmonic 24 type 7 + -3 .707106781186547 .000000000000000 m, c(m) + 3 -.707106781186547 .000000000000000 m, c(m) + 4 L for harmonic 25 type 7 + 2 number of components for harmonic 25 type 7 + -4 .707106781186547 .000000000000000 m, c(m) + 4 .707106781186547 .000000000000000 m, c(m) + 5 L for harmonic 26 type 7 + 2 number of components for harmonic 26 type 7 + -5 -.707106781186547 .000000000000000 m, c(m) + 5 -.707106781186547 .000000000000000 m, c(m) + 5 L for harmonic 27 type 7 + 2 number of components for harmonic 27 type 7 + -4 -.707106781186547 .000000000000000 m, c(m) + 4 .707106781186547 .000000000000000 m, c(m) + 5 L for harmonic 28 type 7 + 2 number of components for harmonic 28 type 7 + -3 -.707106781186547 .000000000000000 m, c(m) + 3 -.707106781186547 .000000000000000 m, c(m) + 5 L for harmonic 29 type 7 + 2 number of components for harmonic 29 type 7 + -2 -.707106781186547 .000000000000000 m, c(m) + 2 .707106781186547 .000000000000000 m, c(m) + 5 L for harmonic 30 type 7 + 2 number of components for harmonic 30 type 7 + -1 -.707106781186547 .000000000000000 m, c(m) + 1 -.707106781186547 .000000000000000 m, c(m) + 5 L for harmonic 31 type 7 + 1 number of components for harmonic 31 type 7 + 0 .000000000000000 1.00000000000000 m, c(m) + 5 L for harmonic 32 type 7 + 2 number of components for harmonic 32 type 7 + -1 .000000000000000 .707106781186547 m, c(m) + 1 .000000000000000 -.707106781186547 m, c(m) + 5 L for harmonic 33 type 7 + 2 number of components for harmonic 33 type 7 + -2 .000000000000000 .707106781186547 m, c(m) + 2 .000000000000000 .707106781186547 m, c(m) + 5 L for harmonic 34 type 7 + 2 number of components for harmonic 34 type 7 + -3 .000000000000000 .707106781186547 m, c(m) + 3 .000000000000000 -.707106781186547 m, c(m) + 5 L for harmonic 35 type 7 + 2 number of components for harmonic 35 type 7 + -4 .000000000000000 .707106781186547 m, c(m) + 4 .000000000000000 .707106781186547 m, c(m) + 5 L for harmonic 36 type 7 + 2 number of components for harmonic 36 type 7 + -5 .000000000000000 .707106781186547 m, c(m) + 5 .000000000000000 -.707106781186547 m, c(m) + 6 L for harmonic 37 type 7 + 2 number of components for harmonic 37 type 7 + -6 .000000000000000 -.707106781186547 m, c(m) + 6 .000000000000000 .707106781186547 m, c(m) + 6 L for harmonic 38 type 7 + 2 number of components for harmonic 38 type 7 + -5 .000000000000000 -.707106781186547 m, c(m) + 5 .000000000000000 -.707106781186547 m, c(m) + 6 L for harmonic 39 type 7 + 2 number of components for harmonic 39 type 7 + -4 .000000000000000 -.707106781186547 m, c(m) + 4 .000000000000000 .707106781186547 m, c(m) + 6 L for harmonic 40 type 7 + 2 number of components for harmonic 40 type 7 + -3 .000000000000000 -.707106781186547 m, c(m) + 3 .000000000000000 -.707106781186547 m, c(m) + 6 L for harmonic 41 type 7 + 2 number of components for harmonic 41 type 7 + -2 .000000000000000 -.707106781186547 m, c(m) + 2 .000000000000000 .707106781186547 m, c(m) + 6 L for harmonic 42 type 7 + 2 number of components for harmonic 42 type 7 + -1 .000000000000000 -.707106781186547 m, c(m) + 1 .000000000000000 -.707106781186547 m, c(m) + 6 L for harmonic 43 type 7 + 1 number of components for harmonic 43 type 7 + 0 -1.00000000000000 .000000000000000 m, c(m) + 6 L for harmonic 44 type 7 + 2 number of components for harmonic 44 type 7 + -1 -.707106781186547 .000000000000000 m, c(m) + 1 .707106781186547 .000000000000000 m, c(m) + 6 L for harmonic 45 type 7 + 2 number of components for harmonic 45 type 7 + -2 -.707106781186547 .000000000000000 m, c(m) + 2 -.707106781186547 .000000000000000 m, c(m) + 6 L for harmonic 46 type 7 + 2 number of components for harmonic 46 type 7 + -3 -.707106781186547 .000000000000000 m, c(m) + 3 .707106781186547 .000000000000000 m, c(m) + 6 L for harmonic 47 type 7 + 2 number of components for harmonic 47 type 7 + -4 -.707106781186547 .000000000000000 m, c(m) + 4 -.707106781186547 .000000000000000 m, c(m) + 6 L for harmonic 48 type 7 + 2 number of components for harmonic 48 type 7 + -5 -.707106781186547 .000000000000000 m, c(m) + 5 .707106781186547 .000000000000000 m, c(m) + 6 L for harmonic 49 type 7 + 2 number of components for harmonic 49 type 7 + -6 -.707106781186547 .000000000000000 m, c(m) + 6 -.707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 50 type 7 + 2 number of components for harmonic 50 type 7 + -7 .707106781186547 .000000000000000 m, c(m) + 7 .707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 51 type 7 + 2 number of components for harmonic 51 type 7 + -6 .707106781186547 .000000000000000 m, c(m) + 6 -.707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 52 type 7 + 2 number of components for harmonic 52 type 7 + -5 .707106781186547 .000000000000000 m, c(m) + 5 .707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 53 type 7 + 2 number of components for harmonic 53 type 7 + -4 .707106781186547 .000000000000000 m, c(m) + 4 -.707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 54 type 7 + 2 number of components for harmonic 54 type 7 + -3 .707106781186547 .000000000000000 m, c(m) + 3 .707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 55 type 7 + 2 number of components for harmonic 55 type 7 + -2 .707106781186547 .000000000000000 m, c(m) + 2 -.707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 56 type 7 + 2 number of components for harmonic 56 type 7 + -1 .707106781186547 .000000000000000 m, c(m) + 1 .707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 57 type 7 + 1 number of components for harmonic 57 type 7 + 0 .000000000000000 -1.00000000000000 m, c(m) + 7 L for harmonic 58 type 7 + 2 number of components for harmonic 58 type 7 + -1 .000000000000000 -.707106781186547 m, c(m) + 1 .000000000000000 .707106781186547 m, c(m) + 7 L for harmonic 59 type 7 + 2 number of components for harmonic 59 type 7 + -2 .000000000000000 -.707106781186547 m, c(m) + 2 .000000000000000 -.707106781186547 m, c(m) + 7 L for harmonic 60 type 7 + 2 number of components for harmonic 60 type 7 + -3 .000000000000000 -.707106781186547 m, c(m) + 3 .000000000000000 .707106781186547 m, c(m) + 7 L for harmonic 61 type 7 + 2 number of components for harmonic 61 type 7 + -4 .000000000000000 -.707106781186547 m, c(m) + 4 .000000000000000 -.707106781186547 m, c(m) + 7 L for harmonic 62 type 7 + 2 number of components for harmonic 62 type 7 + -5 .000000000000000 -.707106781186547 m, c(m) + 5 .000000000000000 .707106781186547 m, c(m) + 7 L for harmonic 63 type 7 + 2 number of components for harmonic 63 type 7 + -6 .000000000000000 -.707106781186547 m, c(m) + 6 .000000000000000 -.707106781186547 m, c(m) + 7 L for harmonic 64 type 7 + 2 number of components for harmonic 64 type 7 + -7 .000000000000000 -.707106781186547 m, c(m) + 7 .000000000000000 .707106781186547 m, c(m) + 8 L for harmonic 65 type 7 + 2 number of components for harmonic 65 type 7 + -8 .000000000000000 .707106781186547 m, c(m) + 8 .000000000000000 -.707106781186547 m, c(m) + 8 L for harmonic 66 type 7 + 2 number of components for harmonic 66 type 7 + -7 .000000000000000 .707106781186547 m, c(m) + 7 .000000000000000 .707106781186547 m, c(m) + 8 L for harmonic 67 type 7 + 2 number of components for harmonic 67 type 7 + -6 .000000000000000 .707106781186547 m, c(m) + 6 .000000000000000 -.707106781186547 m, c(m) + 8 L for harmonic 68 type 7 + 2 number of components for harmonic 68 type 7 + -5 .000000000000000 .707106781186547 m, c(m) + 5 .000000000000000 .707106781186547 m, c(m) + 8 L for harmonic 69 type 7 + 2 number of components for harmonic 69 type 7 + -4 .000000000000000 .707106781186547 m, c(m) + 4 .000000000000000 -.707106781186547 m, c(m) + 8 L for harmonic 70 type 7 + 2 number of components for harmonic 70 type 7 + -3 .000000000000000 .707106781186547 m, c(m) + 3 .000000000000000 .707106781186547 m, c(m) + 8 L for harmonic 71 type 7 + 2 number of components for harmonic 71 type 7 + -2 .000000000000000 .707106781186547 m, c(m) + 2 .000000000000000 -.707106781186547 m, c(m) + 8 L for harmonic 72 type 7 + 2 number of components for harmonic 72 type 7 + -1 .000000000000000 .707106781186547 m, c(m) + 1 .000000000000000 .707106781186547 m, c(m) + 8 L for harmonic 73 type 7 + 1 number of components for harmonic 73 type 7 + 0 1.00000000000000 .000000000000000 m, c(m) + 8 L for harmonic 74 type 7 + 2 number of components for harmonic 74 type 7 + -1 .707106781186547 .000000000000000 m, c(m) + 1 -.707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 75 type 7 + 2 number of components for harmonic 75 type 7 + -2 .707106781186547 .000000000000000 m, c(m) + 2 .707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 76 type 7 + 2 number of components for harmonic 76 type 7 + -3 .707106781186547 .000000000000000 m, c(m) + 3 -.707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 77 type 7 + 2 number of components for harmonic 77 type 7 + -4 .707106781186547 .000000000000000 m, c(m) + 4 .707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 78 type 7 + 2 number of components for harmonic 78 type 7 + -5 .707106781186547 .000000000000000 m, c(m) + 5 -.707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 79 type 7 + 2 number of components for harmonic 79 type 7 + -6 .707106781186547 .000000000000000 m, c(m) + 6 .707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 80 type 7 + 2 number of components for harmonic 80 type 7 + -7 .707106781186547 .000000000000000 m, c(m) + 7 -.707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 81 type 7 + 2 number of components for harmonic 81 type 7 + -8 .707106781186547 .000000000000000 m, c(m) + 8 .707106781186547 .000000000000000 m, c(m) + Harmonics for type 8 + 1 sites of type 8 + -.333333333333333 .333333333333333 .000000000000000 + .000000000000000 .000000000000000 .000000000000000 1 + 81 number of harmonics for type 8 + 0 L for harmonic 1 type 8 + 1 number of components for harmonic 1 type 8 + 0 1.00000000000000 .000000000000000 m, c(m) + 1 L for harmonic 2 type 8 + 2 number of components for harmonic 2 type 8 + -1 -.707106781186547 .000000000000000 m, c(m) + 1 -.707106781186547 .000000000000000 m, c(m) + 1 L for harmonic 3 type 8 + 1 number of components for harmonic 3 type 8 + 0 .000000000000000 1.00000000000000 m, c(m) + 1 L for harmonic 4 type 8 + 2 number of components for harmonic 4 type 8 + -1 .000000000000000 .707106781186547 m, c(m) + 1 .000000000000000 -.707106781186547 m, c(m) + 2 L for harmonic 5 type 8 + 2 number of components for harmonic 5 type 8 + -2 .000000000000000 -.707106781186547 m, c(m) + 2 .000000000000000 .707106781186547 m, c(m) + 2 L for harmonic 6 type 8 + 2 number of components for harmonic 6 type 8 + -1 .000000000000000 -.707106781186547 m, c(m) + 1 .000000000000000 -.707106781186547 m, c(m) + 2 L for harmonic 7 type 8 + 1 number of components for harmonic 7 type 8 + 0 -1.00000000000000 .000000000000000 m, c(m) + 2 L for harmonic 8 type 8 + 2 number of components for harmonic 8 type 8 + -1 -.707106781186547 .000000000000000 m, c(m) + 1 .707106781186547 .000000000000000 m, c(m) + 2 L for harmonic 9 type 8 + 2 number of components for harmonic 9 type 8 + -2 -.707106781186547 .000000000000000 m, c(m) + 2 -.707106781186547 .000000000000000 m, c(m) + 3 L for harmonic 10 type 8 + 2 number of components for harmonic 10 type 8 + -3 .707106781186547 .000000000000000 m, c(m) + 3 .707106781186547 .000000000000000 m, c(m) + 3 L for harmonic 11 type 8 + 2 number of components for harmonic 11 type 8 + -2 .707106781186547 .000000000000000 m, c(m) + 2 -.707106781186547 .000000000000000 m, c(m) + 3 L for harmonic 12 type 8 + 2 number of components for harmonic 12 type 8 + -1 .707106781186547 .000000000000000 m, c(m) + 1 .707106781186547 .000000000000000 m, c(m) + 3 L for harmonic 13 type 8 + 1 number of components for harmonic 13 type 8 + 0 .000000000000000 -1.00000000000000 m, c(m) + 3 L for harmonic 14 type 8 + 2 number of components for harmonic 14 type 8 + -1 .000000000000000 -.707106781186547 m, c(m) + 1 .000000000000000 .707106781186547 m, c(m) + 3 L for harmonic 15 type 8 + 2 number of components for harmonic 15 type 8 + -2 .000000000000000 -.707106781186547 m, c(m) + 2 .000000000000000 -.707106781186547 m, c(m) + 3 L for harmonic 16 type 8 + 2 number of components for harmonic 16 type 8 + -3 .000000000000000 -.707106781186547 m, c(m) + 3 .000000000000000 .707106781186547 m, c(m) + 4 L for harmonic 17 type 8 + 2 number of components for harmonic 17 type 8 + -4 .000000000000000 .707106781186547 m, c(m) + 4 .000000000000000 -.707106781186547 m, c(m) + 4 L for harmonic 18 type 8 + 2 number of components for harmonic 18 type 8 + -3 .000000000000000 .707106781186547 m, c(m) + 3 .000000000000000 .707106781186547 m, c(m) + 4 L for harmonic 19 type 8 + 2 number of components for harmonic 19 type 8 + -2 .000000000000000 .707106781186547 m, c(m) + 2 .000000000000000 -.707106781186547 m, c(m) + 4 L for harmonic 20 type 8 + 2 number of components for harmonic 20 type 8 + -1 .000000000000000 .707106781186547 m, c(m) + 1 .000000000000000 .707106781186547 m, c(m) + 4 L for harmonic 21 type 8 + 1 number of components for harmonic 21 type 8 + 0 1.00000000000000 .000000000000000 m, c(m) + 4 L for harmonic 22 type 8 + 2 number of components for harmonic 22 type 8 + -1 .707106781186547 .000000000000000 m, c(m) + 1 -.707106781186547 .000000000000000 m, c(m) + 4 L for harmonic 23 type 8 + 2 number of components for harmonic 23 type 8 + -2 .707106781186547 .000000000000000 m, c(m) + 2 .707106781186547 .000000000000000 m, c(m) + 4 L for harmonic 24 type 8 + 2 number of components for harmonic 24 type 8 + -3 .707106781186547 .000000000000000 m, c(m) + 3 -.707106781186547 .000000000000000 m, c(m) + 4 L for harmonic 25 type 8 + 2 number of components for harmonic 25 type 8 + -4 .707106781186547 .000000000000000 m, c(m) + 4 .707106781186547 .000000000000000 m, c(m) + 5 L for harmonic 26 type 8 + 2 number of components for harmonic 26 type 8 + -5 -.707106781186547 .000000000000000 m, c(m) + 5 -.707106781186547 .000000000000000 m, c(m) + 5 L for harmonic 27 type 8 + 2 number of components for harmonic 27 type 8 + -4 -.707106781186547 .000000000000000 m, c(m) + 4 .707106781186547 .000000000000000 m, c(m) + 5 L for harmonic 28 type 8 + 2 number of components for harmonic 28 type 8 + -3 -.707106781186547 .000000000000000 m, c(m) + 3 -.707106781186547 .000000000000000 m, c(m) + 5 L for harmonic 29 type 8 + 2 number of components for harmonic 29 type 8 + -2 -.707106781186547 .000000000000000 m, c(m) + 2 .707106781186547 .000000000000000 m, c(m) + 5 L for harmonic 30 type 8 + 2 number of components for harmonic 30 type 8 + -1 -.707106781186547 .000000000000000 m, c(m) + 1 -.707106781186547 .000000000000000 m, c(m) + 5 L for harmonic 31 type 8 + 1 number of components for harmonic 31 type 8 + 0 .000000000000000 1.00000000000000 m, c(m) + 5 L for harmonic 32 type 8 + 2 number of components for harmonic 32 type 8 + -1 .000000000000000 .707106781186547 m, c(m) + 1 .000000000000000 -.707106781186547 m, c(m) + 5 L for harmonic 33 type 8 + 2 number of components for harmonic 33 type 8 + -2 .000000000000000 .707106781186547 m, c(m) + 2 .000000000000000 .707106781186547 m, c(m) + 5 L for harmonic 34 type 8 + 2 number of components for harmonic 34 type 8 + -3 .000000000000000 .707106781186547 m, c(m) + 3 .000000000000000 -.707106781186547 m, c(m) + 5 L for harmonic 35 type 8 + 2 number of components for harmonic 35 type 8 + -4 .000000000000000 .707106781186547 m, c(m) + 4 .000000000000000 .707106781186547 m, c(m) + 5 L for harmonic 36 type 8 + 2 number of components for harmonic 36 type 8 + -5 .000000000000000 .707106781186547 m, c(m) + 5 .000000000000000 -.707106781186547 m, c(m) + 6 L for harmonic 37 type 8 + 2 number of components for harmonic 37 type 8 + -6 .000000000000000 -.707106781186547 m, c(m) + 6 .000000000000000 .707106781186547 m, c(m) + 6 L for harmonic 38 type 8 + 2 number of components for harmonic 38 type 8 + -5 .000000000000000 -.707106781186547 m, c(m) + 5 .000000000000000 -.707106781186547 m, c(m) + 6 L for harmonic 39 type 8 + 2 number of components for harmonic 39 type 8 + -4 .000000000000000 -.707106781186547 m, c(m) + 4 .000000000000000 .707106781186547 m, c(m) + 6 L for harmonic 40 type 8 + 2 number of components for harmonic 40 type 8 + -3 .000000000000000 -.707106781186547 m, c(m) + 3 .000000000000000 -.707106781186547 m, c(m) + 6 L for harmonic 41 type 8 + 2 number of components for harmonic 41 type 8 + -2 .000000000000000 -.707106781186547 m, c(m) + 2 .000000000000000 .707106781186547 m, c(m) + 6 L for harmonic 42 type 8 + 2 number of components for harmonic 42 type 8 + -1 .000000000000000 -.707106781186547 m, c(m) + 1 .000000000000000 -.707106781186547 m, c(m) + 6 L for harmonic 43 type 8 + 1 number of components for harmonic 43 type 8 + 0 -1.00000000000000 .000000000000000 m, c(m) + 6 L for harmonic 44 type 8 + 2 number of components for harmonic 44 type 8 + -1 -.707106781186547 .000000000000000 m, c(m) + 1 .707106781186547 .000000000000000 m, c(m) + 6 L for harmonic 45 type 8 + 2 number of components for harmonic 45 type 8 + -2 -.707106781186547 .000000000000000 m, c(m) + 2 -.707106781186547 .000000000000000 m, c(m) + 6 L for harmonic 46 type 8 + 2 number of components for harmonic 46 type 8 + -3 -.707106781186547 .000000000000000 m, c(m) + 3 .707106781186547 .000000000000000 m, c(m) + 6 L for harmonic 47 type 8 + 2 number of components for harmonic 47 type 8 + -4 -.707106781186547 .000000000000000 m, c(m) + 4 -.707106781186547 .000000000000000 m, c(m) + 6 L for harmonic 48 type 8 + 2 number of components for harmonic 48 type 8 + -5 -.707106781186547 .000000000000000 m, c(m) + 5 .707106781186547 .000000000000000 m, c(m) + 6 L for harmonic 49 type 8 + 2 number of components for harmonic 49 type 8 + -6 -.707106781186547 .000000000000000 m, c(m) + 6 -.707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 50 type 8 + 2 number of components for harmonic 50 type 8 + -7 .707106781186547 .000000000000000 m, c(m) + 7 .707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 51 type 8 + 2 number of components for harmonic 51 type 8 + -6 .707106781186547 .000000000000000 m, c(m) + 6 -.707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 52 type 8 + 2 number of components for harmonic 52 type 8 + -5 .707106781186547 .000000000000000 m, c(m) + 5 .707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 53 type 8 + 2 number of components for harmonic 53 type 8 + -4 .707106781186547 .000000000000000 m, c(m) + 4 -.707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 54 type 8 + 2 number of components for harmonic 54 type 8 + -3 .707106781186547 .000000000000000 m, c(m) + 3 .707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 55 type 8 + 2 number of components for harmonic 55 type 8 + -2 .707106781186547 .000000000000000 m, c(m) + 2 -.707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 56 type 8 + 2 number of components for harmonic 56 type 8 + -1 .707106781186547 .000000000000000 m, c(m) + 1 .707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 57 type 8 + 1 number of components for harmonic 57 type 8 + 0 .000000000000000 -1.00000000000000 m, c(m) + 7 L for harmonic 58 type 8 + 2 number of components for harmonic 58 type 8 + -1 .000000000000000 -.707106781186547 m, c(m) + 1 .000000000000000 .707106781186547 m, c(m) + 7 L for harmonic 59 type 8 + 2 number of components for harmonic 59 type 8 + -2 .000000000000000 -.707106781186547 m, c(m) + 2 .000000000000000 -.707106781186547 m, c(m) + 7 L for harmonic 60 type 8 + 2 number of components for harmonic 60 type 8 + -3 .000000000000000 -.707106781186547 m, c(m) + 3 .000000000000000 .707106781186547 m, c(m) + 7 L for harmonic 61 type 8 + 2 number of components for harmonic 61 type 8 + -4 .000000000000000 -.707106781186547 m, c(m) + 4 .000000000000000 -.707106781186547 m, c(m) + 7 L for harmonic 62 type 8 + 2 number of components for harmonic 62 type 8 + -5 .000000000000000 -.707106781186547 m, c(m) + 5 .000000000000000 .707106781186547 m, c(m) + 7 L for harmonic 63 type 8 + 2 number of components for harmonic 63 type 8 + -6 .000000000000000 -.707106781186547 m, c(m) + 6 .000000000000000 -.707106781186547 m, c(m) + 7 L for harmonic 64 type 8 + 2 number of components for harmonic 64 type 8 + -7 .000000000000000 -.707106781186547 m, c(m) + 7 .000000000000000 .707106781186547 m, c(m) + 8 L for harmonic 65 type 8 + 2 number of components for harmonic 65 type 8 + -8 .000000000000000 .707106781186547 m, c(m) + 8 .000000000000000 -.707106781186547 m, c(m) + 8 L for harmonic 66 type 8 + 2 number of components for harmonic 66 type 8 + -7 .000000000000000 .707106781186547 m, c(m) + 7 .000000000000000 .707106781186547 m, c(m) + 8 L for harmonic 67 type 8 + 2 number of components for harmonic 67 type 8 + -6 .000000000000000 .707106781186547 m, c(m) + 6 .000000000000000 -.707106781186547 m, c(m) + 8 L for harmonic 68 type 8 + 2 number of components for harmonic 68 type 8 + -5 .000000000000000 .707106781186547 m, c(m) + 5 .000000000000000 .707106781186547 m, c(m) + 8 L for harmonic 69 type 8 + 2 number of components for harmonic 69 type 8 + -4 .000000000000000 .707106781186547 m, c(m) + 4 .000000000000000 -.707106781186547 m, c(m) + 8 L for harmonic 70 type 8 + 2 number of components for harmonic 70 type 8 + -3 .000000000000000 .707106781186547 m, c(m) + 3 .000000000000000 .707106781186547 m, c(m) + 8 L for harmonic 71 type 8 + 2 number of components for harmonic 71 type 8 + -2 .000000000000000 .707106781186547 m, c(m) + 2 .000000000000000 -.707106781186547 m, c(m) + 8 L for harmonic 72 type 8 + 2 number of components for harmonic 72 type 8 + -1 .000000000000000 .707106781186547 m, c(m) + 1 .000000000000000 .707106781186547 m, c(m) + 8 L for harmonic 73 type 8 + 1 number of components for harmonic 73 type 8 + 0 1.00000000000000 .000000000000000 m, c(m) + 8 L for harmonic 74 type 8 + 2 number of components for harmonic 74 type 8 + -1 .707106781186547 .000000000000000 m, c(m) + 1 -.707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 75 type 8 + 2 number of components for harmonic 75 type 8 + -2 .707106781186547 .000000000000000 m, c(m) + 2 .707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 76 type 8 + 2 number of components for harmonic 76 type 8 + -3 .707106781186547 .000000000000000 m, c(m) + 3 -.707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 77 type 8 + 2 number of components for harmonic 77 type 8 + -4 .707106781186547 .000000000000000 m, c(m) + 4 .707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 78 type 8 + 2 number of components for harmonic 78 type 8 + -5 .707106781186547 .000000000000000 m, c(m) + 5 -.707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 79 type 8 + 2 number of components for harmonic 79 type 8 + -6 .707106781186547 .000000000000000 m, c(m) + 6 .707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 80 type 8 + 2 number of components for harmonic 80 type 8 + -7 .707106781186547 .000000000000000 m, c(m) + 7 -.707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 81 type 8 + 2 number of components for harmonic 81 type 8 + -8 .707106781186547 .000000000000000 m, c(m) + 8 .707106781186547 .000000000000000 m, c(m) + Harmonics for type 9 + 1 sites of type 9 + .000000000000000 .000000000000000 -.499999999999990 + .000000000000000 .000000000000000 .000000000000000 1 + 81 number of harmonics for type 9 + 0 L for harmonic 1 type 9 + 1 number of components for harmonic 1 type 9 + 0 1.00000000000000 .000000000000000 m, c(m) + 1 L for harmonic 2 type 9 + 2 number of components for harmonic 2 type 9 + -1 -.707106781186547 .000000000000000 m, c(m) + 1 -.707106781186547 .000000000000000 m, c(m) + 1 L for harmonic 3 type 9 + 1 number of components for harmonic 3 type 9 + 0 .000000000000000 1.00000000000000 m, c(m) + 1 L for harmonic 4 type 9 + 2 number of components for harmonic 4 type 9 + -1 .000000000000000 .707106781186547 m, c(m) + 1 .000000000000000 -.707106781186547 m, c(m) + 2 L for harmonic 5 type 9 + 2 number of components for harmonic 5 type 9 + -2 .000000000000000 -.707106781186547 m, c(m) + 2 .000000000000000 .707106781186547 m, c(m) + 2 L for harmonic 6 type 9 + 2 number of components for harmonic 6 type 9 + -1 .000000000000000 -.707106781186547 m, c(m) + 1 .000000000000000 -.707106781186547 m, c(m) + 2 L for harmonic 7 type 9 + 1 number of components for harmonic 7 type 9 + 0 -1.00000000000000 .000000000000000 m, c(m) + 2 L for harmonic 8 type 9 + 2 number of components for harmonic 8 type 9 + -1 -.707106781186547 .000000000000000 m, c(m) + 1 .707106781186547 .000000000000000 m, c(m) + 2 L for harmonic 9 type 9 + 2 number of components for harmonic 9 type 9 + -2 -.707106781186547 .000000000000000 m, c(m) + 2 -.707106781186547 .000000000000000 m, c(m) + 3 L for harmonic 10 type 9 + 2 number of components for harmonic 10 type 9 + -3 .707106781186547 .000000000000000 m, c(m) + 3 .707106781186547 .000000000000000 m, c(m) + 3 L for harmonic 11 type 9 + 2 number of components for harmonic 11 type 9 + -2 .707106781186547 .000000000000000 m, c(m) + 2 -.707106781186547 .000000000000000 m, c(m) + 3 L for harmonic 12 type 9 + 2 number of components for harmonic 12 type 9 + -1 .707106781186547 .000000000000000 m, c(m) + 1 .707106781186547 .000000000000000 m, c(m) + 3 L for harmonic 13 type 9 + 1 number of components for harmonic 13 type 9 + 0 .000000000000000 -1.00000000000000 m, c(m) + 3 L for harmonic 14 type 9 + 2 number of components for harmonic 14 type 9 + -1 .000000000000000 -.707106781186547 m, c(m) + 1 .000000000000000 .707106781186547 m, c(m) + 3 L for harmonic 15 type 9 + 2 number of components for harmonic 15 type 9 + -2 .000000000000000 -.707106781186547 m, c(m) + 2 .000000000000000 -.707106781186547 m, c(m) + 3 L for harmonic 16 type 9 + 2 number of components for harmonic 16 type 9 + -3 .000000000000000 -.707106781186547 m, c(m) + 3 .000000000000000 .707106781186547 m, c(m) + 4 L for harmonic 17 type 9 + 2 number of components for harmonic 17 type 9 + -4 .000000000000000 .707106781186547 m, c(m) + 4 .000000000000000 -.707106781186547 m, c(m) + 4 L for harmonic 18 type 9 + 2 number of components for harmonic 18 type 9 + -3 .000000000000000 .707106781186547 m, c(m) + 3 .000000000000000 .707106781186547 m, c(m) + 4 L for harmonic 19 type 9 + 2 number of components for harmonic 19 type 9 + -2 .000000000000000 .707106781186547 m, c(m) + 2 .000000000000000 -.707106781186547 m, c(m) + 4 L for harmonic 20 type 9 + 2 number of components for harmonic 20 type 9 + -1 .000000000000000 .707106781186547 m, c(m) + 1 .000000000000000 .707106781186547 m, c(m) + 4 L for harmonic 21 type 9 + 1 number of components for harmonic 21 type 9 + 0 1.00000000000000 .000000000000000 m, c(m) + 4 L for harmonic 22 type 9 + 2 number of components for harmonic 22 type 9 + -1 .707106781186547 .000000000000000 m, c(m) + 1 -.707106781186547 .000000000000000 m, c(m) + 4 L for harmonic 23 type 9 + 2 number of components for harmonic 23 type 9 + -2 .707106781186547 .000000000000000 m, c(m) + 2 .707106781186547 .000000000000000 m, c(m) + 4 L for harmonic 24 type 9 + 2 number of components for harmonic 24 type 9 + -3 .707106781186547 .000000000000000 m, c(m) + 3 -.707106781186547 .000000000000000 m, c(m) + 4 L for harmonic 25 type 9 + 2 number of components for harmonic 25 type 9 + -4 .707106781186547 .000000000000000 m, c(m) + 4 .707106781186547 .000000000000000 m, c(m) + 5 L for harmonic 26 type 9 + 2 number of components for harmonic 26 type 9 + -5 -.707106781186547 .000000000000000 m, c(m) + 5 -.707106781186547 .000000000000000 m, c(m) + 5 L for harmonic 27 type 9 + 2 number of components for harmonic 27 type 9 + -4 -.707106781186547 .000000000000000 m, c(m) + 4 .707106781186547 .000000000000000 m, c(m) + 5 L for harmonic 28 type 9 + 2 number of components for harmonic 28 type 9 + -3 -.707106781186547 .000000000000000 m, c(m) + 3 -.707106781186547 .000000000000000 m, c(m) + 5 L for harmonic 29 type 9 + 2 number of components for harmonic 29 type 9 + -2 -.707106781186547 .000000000000000 m, c(m) + 2 .707106781186547 .000000000000000 m, c(m) + 5 L for harmonic 30 type 9 + 2 number of components for harmonic 30 type 9 + -1 -.707106781186547 .000000000000000 m, c(m) + 1 -.707106781186547 .000000000000000 m, c(m) + 5 L for harmonic 31 type 9 + 1 number of components for harmonic 31 type 9 + 0 .000000000000000 1.00000000000000 m, c(m) + 5 L for harmonic 32 type 9 + 2 number of components for harmonic 32 type 9 + -1 .000000000000000 .707106781186547 m, c(m) + 1 .000000000000000 -.707106781186547 m, c(m) + 5 L for harmonic 33 type 9 + 2 number of components for harmonic 33 type 9 + -2 .000000000000000 .707106781186547 m, c(m) + 2 .000000000000000 .707106781186547 m, c(m) + 5 L for harmonic 34 type 9 + 2 number of components for harmonic 34 type 9 + -3 .000000000000000 .707106781186547 m, c(m) + 3 .000000000000000 -.707106781186547 m, c(m) + 5 L for harmonic 35 type 9 + 2 number of components for harmonic 35 type 9 + -4 .000000000000000 .707106781186547 m, c(m) + 4 .000000000000000 .707106781186547 m, c(m) + 5 L for harmonic 36 type 9 + 2 number of components for harmonic 36 type 9 + -5 .000000000000000 .707106781186547 m, c(m) + 5 .000000000000000 -.707106781186547 m, c(m) + 6 L for harmonic 37 type 9 + 2 number of components for harmonic 37 type 9 + -6 .000000000000000 -.707106781186547 m, c(m) + 6 .000000000000000 .707106781186547 m, c(m) + 6 L for harmonic 38 type 9 + 2 number of components for harmonic 38 type 9 + -5 .000000000000000 -.707106781186547 m, c(m) + 5 .000000000000000 -.707106781186547 m, c(m) + 6 L for harmonic 39 type 9 + 2 number of components for harmonic 39 type 9 + -4 .000000000000000 -.707106781186547 m, c(m) + 4 .000000000000000 .707106781186547 m, c(m) + 6 L for harmonic 40 type 9 + 2 number of components for harmonic 40 type 9 + -3 .000000000000000 -.707106781186547 m, c(m) + 3 .000000000000000 -.707106781186547 m, c(m) + 6 L for harmonic 41 type 9 + 2 number of components for harmonic 41 type 9 + -2 .000000000000000 -.707106781186547 m, c(m) + 2 .000000000000000 .707106781186547 m, c(m) + 6 L for harmonic 42 type 9 + 2 number of components for harmonic 42 type 9 + -1 .000000000000000 -.707106781186547 m, c(m) + 1 .000000000000000 -.707106781186547 m, c(m) + 6 L for harmonic 43 type 9 + 1 number of components for harmonic 43 type 9 + 0 -1.00000000000000 .000000000000000 m, c(m) + 6 L for harmonic 44 type 9 + 2 number of components for harmonic 44 type 9 + -1 -.707106781186547 .000000000000000 m, c(m) + 1 .707106781186547 .000000000000000 m, c(m) + 6 L for harmonic 45 type 9 + 2 number of components for harmonic 45 type 9 + -2 -.707106781186547 .000000000000000 m, c(m) + 2 -.707106781186547 .000000000000000 m, c(m) + 6 L for harmonic 46 type 9 + 2 number of components for harmonic 46 type 9 + -3 -.707106781186547 .000000000000000 m, c(m) + 3 .707106781186547 .000000000000000 m, c(m) + 6 L for harmonic 47 type 9 + 2 number of components for harmonic 47 type 9 + -4 -.707106781186547 .000000000000000 m, c(m) + 4 -.707106781186547 .000000000000000 m, c(m) + 6 L for harmonic 48 type 9 + 2 number of components for harmonic 48 type 9 + -5 -.707106781186547 .000000000000000 m, c(m) + 5 .707106781186547 .000000000000000 m, c(m) + 6 L for harmonic 49 type 9 + 2 number of components for harmonic 49 type 9 + -6 -.707106781186547 .000000000000000 m, c(m) + 6 -.707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 50 type 9 + 2 number of components for harmonic 50 type 9 + -7 .707106781186547 .000000000000000 m, c(m) + 7 .707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 51 type 9 + 2 number of components for harmonic 51 type 9 + -6 .707106781186547 .000000000000000 m, c(m) + 6 -.707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 52 type 9 + 2 number of components for harmonic 52 type 9 + -5 .707106781186547 .000000000000000 m, c(m) + 5 .707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 53 type 9 + 2 number of components for harmonic 53 type 9 + -4 .707106781186547 .000000000000000 m, c(m) + 4 -.707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 54 type 9 + 2 number of components for harmonic 54 type 9 + -3 .707106781186547 .000000000000000 m, c(m) + 3 .707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 55 type 9 + 2 number of components for harmonic 55 type 9 + -2 .707106781186547 .000000000000000 m, c(m) + 2 -.707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 56 type 9 + 2 number of components for harmonic 56 type 9 + -1 .707106781186547 .000000000000000 m, c(m) + 1 .707106781186547 .000000000000000 m, c(m) + 7 L for harmonic 57 type 9 + 1 number of components for harmonic 57 type 9 + 0 .000000000000000 -1.00000000000000 m, c(m) + 7 L for harmonic 58 type 9 + 2 number of components for harmonic 58 type 9 + -1 .000000000000000 -.707106781186547 m, c(m) + 1 .000000000000000 .707106781186547 m, c(m) + 7 L for harmonic 59 type 9 + 2 number of components for harmonic 59 type 9 + -2 .000000000000000 -.707106781186547 m, c(m) + 2 .000000000000000 -.707106781186547 m, c(m) + 7 L for harmonic 60 type 9 + 2 number of components for harmonic 60 type 9 + -3 .000000000000000 -.707106781186547 m, c(m) + 3 .000000000000000 .707106781186547 m, c(m) + 7 L for harmonic 61 type 9 + 2 number of components for harmonic 61 type 9 + -4 .000000000000000 -.707106781186547 m, c(m) + 4 .000000000000000 -.707106781186547 m, c(m) + 7 L for harmonic 62 type 9 + 2 number of components for harmonic 62 type 9 + -5 .000000000000000 -.707106781186547 m, c(m) + 5 .000000000000000 .707106781186547 m, c(m) + 7 L for harmonic 63 type 9 + 2 number of components for harmonic 63 type 9 + -6 .000000000000000 -.707106781186547 m, c(m) + 6 .000000000000000 -.707106781186547 m, c(m) + 7 L for harmonic 64 type 9 + 2 number of components for harmonic 64 type 9 + -7 .000000000000000 -.707106781186547 m, c(m) + 7 .000000000000000 .707106781186547 m, c(m) + 8 L for harmonic 65 type 9 + 2 number of components for harmonic 65 type 9 + -8 .000000000000000 .707106781186547 m, c(m) + 8 .000000000000000 -.707106781186547 m, c(m) + 8 L for harmonic 66 type 9 + 2 number of components for harmonic 66 type 9 + -7 .000000000000000 .707106781186547 m, c(m) + 7 .000000000000000 .707106781186547 m, c(m) + 8 L for harmonic 67 type 9 + 2 number of components for harmonic 67 type 9 + -6 .000000000000000 .707106781186547 m, c(m) + 6 .000000000000000 -.707106781186547 m, c(m) + 8 L for harmonic 68 type 9 + 2 number of components for harmonic 68 type 9 + -5 .000000000000000 .707106781186547 m, c(m) + 5 .000000000000000 .707106781186547 m, c(m) + 8 L for harmonic 69 type 9 + 2 number of components for harmonic 69 type 9 + -4 .000000000000000 .707106781186547 m, c(m) + 4 .000000000000000 -.707106781186547 m, c(m) + 8 L for harmonic 70 type 9 + 2 number of components for harmonic 70 type 9 + -3 .000000000000000 .707106781186547 m, c(m) + 3 .000000000000000 .707106781186547 m, c(m) + 8 L for harmonic 71 type 9 + 2 number of components for harmonic 71 type 9 + -2 .000000000000000 .707106781186547 m, c(m) + 2 .000000000000000 -.707106781186547 m, c(m) + 8 L for harmonic 72 type 9 + 2 number of components for harmonic 72 type 9 + -1 .000000000000000 .707106781186547 m, c(m) + 1 .000000000000000 .707106781186547 m, c(m) + 8 L for harmonic 73 type 9 + 1 number of components for harmonic 73 type 9 + 0 1.00000000000000 .000000000000000 m, c(m) + 8 L for harmonic 74 type 9 + 2 number of components for harmonic 74 type 9 + -1 .707106781186547 .000000000000000 m, c(m) + 1 -.707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 75 type 9 + 2 number of components for harmonic 75 type 9 + -2 .707106781186547 .000000000000000 m, c(m) + 2 .707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 76 type 9 + 2 number of components for harmonic 76 type 9 + -3 .707106781186547 .000000000000000 m, c(m) + 3 -.707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 77 type 9 + 2 number of components for harmonic 77 type 9 + -4 .707106781186547 .000000000000000 m, c(m) + 4 .707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 78 type 9 + 2 number of components for harmonic 78 type 9 + -5 .707106781186547 .000000000000000 m, c(m) + 5 -.707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 79 type 9 + 2 number of components for harmonic 79 type 9 + -6 .707106781186547 .000000000000000 m, c(m) + 6 .707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 80 type 9 + 2 number of components for harmonic 80 type 9 + -7 .707106781186547 .000000000000000 m, c(m) + 7 -.707106781186547 .000000000000000 m, c(m) + 8 L for harmonic 81 type 9 + 2 number of components for harmonic 81 type 9 + -8 .707106781186547 .000000000000000 m, c(m) + 8 .707106781186547 .000000000000000 m, c(m) +######################################################################## + Harmonic dimensions: + L nth nch type h(type) + 0 9 1 1 1 + 2 1 + 3 1 + 4 1 + 5 1 + 6 1 + 7 1 + 8 1 + 9 1 + 1 36 6 1 4 + 2 4 + 3 4 + 4 4 + 5 4 + 6 4 + 7 4 + 8 4 + 9 4 + 2 81 15 1 9 + 2 9 + 3 9 + 4 9 + 5 9 + 6 9 + 7 9 + 8 9 + 9 9 + 3 144 28 1 16 + 2 16 + 3 16 + 4 16 + 5 16 + 6 16 + 7 16 + 8 16 + 9 16 + 4 225 45 1 25 + 2 25 + 3 25 + 4 25 + 5 25 + 6 25 + 7 25 + 8 25 + 9 25 + 5 324 66 1 36 + 2 36 + 3 36 + 4 36 + 5 36 + 6 36 + 7 36 + 8 36 + 9 36 + 6 441 91 1 49 + 2 49 + 3 49 + 4 49 + 5 49 + 6 49 + 7 49 + 8 49 + 9 49 + 7 576 120 1 64 + 2 64 + 3 64 + 4 64 + 5 64 + 6 64 + 7 64 + 8 64 + 9 64 + 8 729 153 1 81 + 2 81 + 3 81 + 4 81 + 5 81 + 6 81 + 7 81 + 8 81 + 9 81 diff --git a/data/CrNiP/RSPt/common_input/symt.inp b/data/CrNiP/RSPt/common_input/symt.inp new file mode 100644 index 0000000..3a14959 --- /dev/null +++ b/data/CrNiP/RSPt/common_input/symt.inp @@ -0,0 +1,31 @@ +#FeSn hcp [a1 ; a2 ; a3] - vectors are in columns! +latticevectors + 0.866025403784439 0.000000000000010 0.000000000000000 + -0.500000000000000 1.000000000000000 0.000000000000000 + 0.000000000000000 0.000000000000001 0.601712328767123 +# +spinaxis +0.0 0.0 1.0 c +# +spinpol +# +fullrel +# +atoms +9 + 0.250000000000000 0.000000000000000 0.000000000000000 28 l up # Ni + 0.750000000000100 0.750000000000001 0.000000000000000 28 l up # Ni + 0.000000000000000 0.250000000000000 0.000000000000000 28 l up # Ni + 0.592000000000000 0.000000000000000 0.500000000000000 24 l up # Cr + 0.408000000000010 0.408000000000000 0.500000000000000 24 l up # Cr + 0.000000000000000 0.592000000000000 0.500000000000000 24 l up # Cr + 0.333333333333333 0.666666666666667 0.000000000000000 15 l a # P + 0.666666666666667 0.333333333333333 0.000000000000000 15 l a # P + 0.000000000000000 0.000000000000000 0.500000000000010 15 l a # P +# +lengthscale +11.036000424 +# +mtradii +3 + diff --git a/data/CrNiP/RSPt/gs_x/data b/data/CrNiP/RSPt/gs_x/data new file mode 100644 index 0000000..436e226 --- /dev/null +++ b/data/CrNiP/RSPt/gs_x/data @@ -0,0 +1,476 @@ + . 1 . 2 . 3 . 4 . 5 . 6 . 7 +fftffffftffffffffffftftfffffffftfffftffffffftffffffffffffffftfffffttffff + (/ 2i6, f6.0, 2i6, 2f6.0, 4l6, i6) + lmax ntype zval . icorr . pmix win wmt f-rel sp-po . + 8 9 111. 8 24 1. .050 t t t t 1 + LABEL + (f12.0) + 11.0360004 + (i6) + 0 + (/ 2f12.0, i6) + W(Ry) dE/W . + 0.0025 64. 0 + (i6) + 1 placeholder for obsolete panel index + (/ i6, 3x, 3i1, i6, 2f6.0, f12.0 /) + ntls ... nsets . . log(epst) + 3 111 2 .0 .0 -38. + T^2 ... ? ... sc t^2 = a/S^2 + b + (f12.0, f5.0, i1, i3, 3i2, l3, f6.0, i3, 6f12.0) + -0.2 .01 0 0 0 1 f .0 0 .0 + -1.1 .01 0 0 0 1 f .0 0 .0 + -2.0 .01 0 0 0 1 f .0 0 .0 + (3f6.0) + .0 1. 1. + (/ (3f18.0)) + R transpose + .866025403784439 -.500000000000000 .000000000000000 + .000000000000010 1.00000000000000 .000000000000001 + .000000000000000 .000000000000000 .601712328767123 + (/ 3i6, 4x, 2i1, 2i6) + ft1 ft2 ft3 .. diag . + 50 50 30 00 2 0 + (/ 3f18.0, 5x, a1 // f18.0, i24, f18.0) + axis coord + 1.15470053837924 .577350269189622 -.000000000000001 l + field(Ry/bohr) field modulation star spin mix ratio + .000 1 .10 + (// 2i8) + TYPE 1: species: 28up + natom nharm (L= 0 1 2 3 4 5 6 7 8) + 1 81 (n= 1 4 9 16 25 36 49 64 81) + (/ (24i3)) + density exponents + 1 + 1 + 1 + 1 + basis exponents + 5 4 3 2 1 0 0 0 0 + (/ (3f18.0, 5x, a1)) + tau1 tau2 tau3 c + .250000000000000 .000000000000000 .000000000000000 l + (/ i6, 2f12.0, 5x, a1 /) + n S dx coord + 543 .788390470 0.025 v + 543 2.08809001 0.025 a + (/f6.0, i6, f12.0, 2f6.0, 2x, 2i1, f2.0, 11x, a1//(2i6, f12.0, i12)) + Z nc Sinf/S . Sws/S .... ScoFlag + 28. 7 1. 1. 1. 10.0 p + n k occ flag + 1 -1 2. 0 + 2 -1 2. 0 + 2 1 2. 0 + 2 -2 4. 0 + 3 -1 .0 0 + 3 1 .0 0 + 3 -2 .0 0 + 12 Bases + 0 1 1 + 0 1 2 + 0 1 3 + 1 1 1 + 1 1 2 + 1 1 3 + 2 1 1 + 2 1 2 + 0 2 1 + 0 2 2 + 1 2 1 + 1 2 2 + 4 4 3 4 5 6 7 8 9 + 20 21 -1 0 0 0 0 0 0 + 4 4 3 4 5 6 7 8 9 + 20 21 -1 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + -1 -1 0 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + -1 -1 0 0 0 0 0 0 0 + (// 2i8) + TYPE 2: species: 28up + natom nharm (L= 0 1 2 3 4 5 6 7 8) + 1 81 (n= 1 4 9 16 25 36 49 64 81) + (/ (24i3)) + density exponents + 1 + 1 + 1 + 1 + basis exponents + 5 4 3 2 1 0 0 0 0 + (/ (3f18.0, 5x, a1)) + tau1 tau2 tau3 c + -.249999999999900 -.249999999999999 .000000000000000 l + (/ i6, 2f12.0, 5x, a1 /) + n S dx coord + 543 .788390470 0.025 v + 543 2.08809001 0.025 a + (/f6.0, i6, f12.0, 2f6.0, 2x, 2i1, f2.0, 11x, a1//(2i6, f12.0, i12)) + Z nc Sinf/S . Sws/S .... ScoFlag + 28. 7 1. 1. 1. 10.0 p + n k occ flag + 1 -1 2. 0 + 2 -1 2. 0 + 2 1 2. 0 + 2 -2 4. 0 + 3 -1 .0 0 + 3 1 .0 0 + 3 -2 .0 0 + 12 Bases + 0 1 1 + 0 1 2 + 0 1 3 + 1 1 1 + 1 1 2 + 1 1 3 + 2 1 1 + 2 1 2 + 0 2 1 + 0 2 2 + 1 2 1 + 1 2 2 + 4 4 3 4 5 6 7 8 9 + 20 21 -1 0 0 0 0 0 0 + 4 4 3 4 5 6 7 8 9 + 20 21 -1 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + -1 -1 0 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + -1 -1 0 0 0 0 0 0 0 + (// 2i8) + TYPE 3: species: 28up + natom nharm (L= 0 1 2 3 4 5 6 7 8) + 1 81 (n= 1 4 9 16 25 36 49 64 81) + (/ (24i3)) + density exponents + 1 + 1 + 1 + 1 + basis exponents + 5 4 3 2 1 0 0 0 0 + (/ (3f18.0, 5x, a1)) + tau1 tau2 tau3 c + .000000000000000 .250000000000000 .000000000000000 l + (/ i6, 2f12.0, 5x, a1 /) + n S dx coord + 543 .788390470 0.025 v + 543 2.08809001 0.025 a + (/f6.0, i6, f12.0, 2f6.0, 2x, 2i1, f2.0, 11x, a1//(2i6, f12.0, i12)) + Z nc Sinf/S . Sws/S .... ScoFlag + 28. 7 1. 1. 1. 10.0 p + n k occ flag + 1 -1 2. 0 + 2 -1 2. 0 + 2 1 2. 0 + 2 -2 4. 0 + 3 -1 .0 0 + 3 1 .0 0 + 3 -2 .0 0 + 12 Bases + 0 1 1 + 0 1 2 + 0 1 3 + 1 1 1 + 1 1 2 + 1 1 3 + 2 1 1 + 2 1 2 + 0 2 1 + 0 2 2 + 1 2 1 + 1 2 2 + 4 4 3 4 5 6 7 8 9 + 20 21 -1 0 0 0 0 0 0 + 4 4 3 4 5 6 7 8 9 + 20 21 -1 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + -1 -1 0 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + -1 -1 0 0 0 0 0 0 0 + (// 2i8) + TYPE 4: species: 24up + natom nharm (L= 0 1 2 3 4 5 6 7 8) + 1 81 (n= 1 4 9 16 25 36 49 64 81) + (/ (24i3)) + density exponents + 1 + 1 + 1 + 1 + basis exponents + 5 4 3 2 1 0 0 0 0 + (/ (3f18.0, 5x, a1)) + tau1 tau2 tau3 c + -.408000000000000 .000000000000000 .500000000000000 l + (/ i6, 2f12.0, 5x, a1 /) + n S dx coord + 535 .771350087 0.025 v + 535 2.04295773 0.025 a + (/f6.0, i6, f12.0, 2f6.0, 2x, 2i1, f2.0, 11x, a1//(2i6, f12.0, i12)) + Z nc Sinf/S . Sws/S .... ScoFlag + 24. 7 1. 1. 1. 10.0 p + n k occ flag + 1 -1 2. 0 + 2 -1 2. 0 + 2 1 2. 0 + 2 -2 4. 0 + 3 -1 .0 0 + 3 1 .0 0 + 3 -2 .0 0 + 12 Bases + 0 1 1 + 0 1 2 + 0 1 3 + 1 1 1 + 1 1 2 + 1 1 3 + 2 1 1 + 2 1 2 + 0 2 1 + 0 2 2 + 1 2 1 + 1 2 2 + 4 4 3 4 5 6 7 8 9 + 20 21 -1 0 0 0 0 0 0 + 4 4 3 4 5 6 7 8 9 + 20 21 -1 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + -1 -1 0 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + -1 -1 0 0 0 0 0 0 0 + (// 2i8) + TYPE 5: species: 24up + natom nharm (L= 0 1 2 3 4 5 6 7 8) + 1 81 (n= 1 4 9 16 25 36 49 64 81) + (/ (24i3)) + density exponents + 1 + 1 + 1 + 1 + basis exponents + 5 4 3 2 1 0 0 0 0 + (/ (3f18.0, 5x, a1)) + tau1 tau2 tau3 c + .408000000000010 .408000000000000 .500000000000000 l + (/ i6, 2f12.0, 5x, a1 /) + n S dx coord + 535 .771350087 0.025 v + 535 2.04295773 0.025 a + (/f6.0, i6, f12.0, 2f6.0, 2x, 2i1, f2.0, 11x, a1//(2i6, f12.0, i12)) + Z nc Sinf/S . Sws/S .... ScoFlag + 24. 7 1. 1. 1. 10.0 p + n k occ flag + 1 -1 2. 0 + 2 -1 2. 0 + 2 1 2. 0 + 2 -2 4. 0 + 3 -1 .0 0 + 3 1 .0 0 + 3 -2 .0 0 + 12 Bases + 0 1 1 + 0 1 2 + 0 1 3 + 1 1 1 + 1 1 2 + 1 1 3 + 2 1 1 + 2 1 2 + 0 2 1 + 0 2 2 + 1 2 1 + 1 2 2 + 4 4 3 4 5 6 7 8 9 + 20 21 -1 0 0 0 0 0 0 + 4 4 3 4 5 6 7 8 9 + 20 21 -1 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + -1 -1 0 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + -1 -1 0 0 0 0 0 0 0 + (// 2i8) + TYPE 6: species: 24up + natom nharm (L= 0 1 2 3 4 5 6 7 8) + 1 81 (n= 1 4 9 16 25 36 49 64 81) + (/ (24i3)) + density exponents + 1 + 1 + 1 + 1 + basis exponents + 5 4 3 2 1 0 0 0 0 + (/ (3f18.0, 5x, a1)) + tau1 tau2 tau3 c + .000000000000000 -.408000000000000 .500000000000000 l + (/ i6, 2f12.0, 5x, a1 /) + n S dx coord + 535 .771350087 0.025 v + 535 2.04295773 0.025 a + (/f6.0, i6, f12.0, 2f6.0, 2x, 2i1, f2.0, 11x, a1//(2i6, f12.0, i12)) + Z nc Sinf/S . Sws/S .... ScoFlag + 24. 7 1. 1. 1. 10.0 p + n k occ flag + 1 -1 2. 0 + 2 -1 2. 0 + 2 1 2. 0 + 2 -2 4. 0 + 3 -1 .0 0 + 3 1 .0 0 + 3 -2 .0 0 + 12 Bases + 0 1 1 + 0 1 2 + 0 1 3 + 1 1 1 + 1 1 2 + 1 1 3 + 2 1 1 + 2 1 2 + 0 2 1 + 0 2 2 + 1 2 1 + 1 2 2 + 4 4 3 4 5 6 7 8 9 + 20 21 -1 0 0 0 0 0 0 + 4 4 3 4 5 6 7 8 9 + 20 21 -1 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + -1 -1 0 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + -1 -1 0 0 0 0 0 0 0 + (// 2i8) + TYPE 7: species: 15a + natom nharm (L= 0 1 2 3 4 5 6 7 8) + 1 81 (n= 1 4 9 16 25 36 49 64 81) + (/ (24i3)) + density exponents + 1 + 1 + 1 + 1 + basis exponents + 5 4 3 2 1 0 0 0 0 + (/ (3f18.0, 5x, a1)) + tau1 tau2 tau3 c + .333333333333333 -.333333333333333 .000000000000000 l + (/ i6, 2f12.0, 5x, a1 /) + n S dx coord + 517 .724484548 0.025 v + 517 1.91883210 0.025 a + (/f6.0, i6, f12.0, 2f6.0, 2x, 2i1, f2.0, 11x, a1//(2i6, f12.0, i12)) + Z nc Sinf/S . Sws/S .... ScoFlag + 15. 4 1. 1. 1. 10.0 p + n k occ flag + 1 -1 2. 0 + 2 -1 2. 0 + 2 1 2. 0 + 2 -2 4. 0 + 8 Bases + 0 1 1 + 0 1 2 + 0 1 3 + 1 1 1 + 1 1 2 + 1 1 3 + 2 1 1 + 2 1 2 + 3 3 3 4 5 6 7 8 9 + 0 0 0 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + 0 0 0 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + 0 0 0 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + 0 0 0 0 0 0 0 0 0 + (// 2i8) + TYPE 8: species: 15a + natom nharm (L= 0 1 2 3 4 5 6 7 8) + 1 81 (n= 1 4 9 16 25 36 49 64 81) + (/ (24i3)) + density exponents + 1 + 1 + 1 + 1 + basis exponents + 5 4 3 2 1 0 0 0 0 + (/ (3f18.0, 5x, a1)) + tau1 tau2 tau3 c + -.333333333333333 .333333333333333 .000000000000000 l + (/ i6, 2f12.0, 5x, a1 /) + n S dx coord + 517 .724484548 0.025 v + 517 1.91883210 0.025 a + (/f6.0, i6, f12.0, 2f6.0, 2x, 2i1, f2.0, 11x, a1//(2i6, f12.0, i12)) + Z nc Sinf/S . Sws/S .... ScoFlag + 15. 4 1. 1. 1. 10.0 p + n k occ flag + 1 -1 2. 0 + 2 -1 2. 0 + 2 1 2. 0 + 2 -2 4. 0 + 8 Bases + 0 1 1 + 0 1 2 + 0 1 3 + 1 1 1 + 1 1 2 + 1 1 3 + 2 1 1 + 2 1 2 + 3 3 3 4 5 6 7 8 9 + 0 0 0 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + 0 0 0 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + 0 0 0 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + 0 0 0 0 0 0 0 0 0 + (// 2i8) + TYPE 9: species: 15a + natom nharm (L= 0 1 2 3 4 5 6 7 8) + 1 81 (n= 1 4 9 16 25 36 49 64 81) + (/ (24i3)) + density exponents + 1 + 1 + 1 + 1 + basis exponents + 5 4 3 2 1 0 0 0 0 + (/ (3f18.0, 5x, a1)) + tau1 tau2 tau3 c + .000000000000000 .000000000000000 -.499999999999990 l + (/ i6, 2f12.0, 5x, a1 /) + n S dx coord + 517 .724484548 0.025 v + 517 1.91883210 0.025 a + (/f6.0, i6, f12.0, 2f6.0, 2x, 2i1, f2.0, 11x, a1//(2i6, f12.0, i12)) + Z nc Sinf/S . Sws/S .... ScoFlag + 15. 4 1. 1. 1. 10.0 p + n k occ flag + 1 -1 2. 0 + 2 -1 2. 0 + 2 1 2. 0 + 2 -2 4. 0 + 8 Bases + 0 1 1 + 0 1 2 + 0 1 3 + 1 1 1 + 1 1 2 + 1 1 3 + 2 1 1 + 2 1 2 + 3 3 3 4 5 6 7 8 9 + 0 0 0 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + 0 0 0 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + 0 0 0 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + 0 0 0 0 0 0 0 0 0 diff --git a/data/CrNiP/RSPt/gs_x/out_MC b/data/CrNiP/RSPt/gs_x/out_MC new file mode 100644 index 0000000..758c213 --- /dev/null +++ b/data/CrNiP/RSPt/gs_x/out_MC @@ -0,0 +1,30 @@ + History + Start runs mpprun -np 120 ./rspt 1.00e-13 1 on n8, Fri Feb 21 16:05:35 2025 + Iter () Moment E +e 0 1.21E-03 ( 1.02E+00) 7.64784888 -17,447.186 756 597 +@ 700.413751 -17447.1867565976 + EF Q(max) MixR spin mix SCALE + 1.052 685 6 0.000 0.050 0.100 11.0360004 + dvr R(dvi) I(dvi) + 1.3353688 -0.2092124 0.0000000 + user time: 0 hr 7 min 29 sec + system time: 0 hr 0 min 5 sec + end runs, Fri Feb 21 16:13:18 2025 + + Start runs mpprun -np 120 ./rspt 1.00e-13 99 on n395, Fri Feb 21 20:37:13 2025 + Iter () Moment E +e 28 7.82E-14 ( 7.59E-11) 7.25741013 -17,483.270 409 502 +@ 700.413751 -17483.2704095028 + EF Q(max) MixR spin mix SCALE + 0.898 348 64 0.000 0.050 0.100 11.0360004 + dvr R(dvi) I(dvi) + 0.0004311 -0.0000031 0.0000000 + user time: 0 hr 7 min 26 sec + system time: 0 hr 0 min 5 sec + end runs, Sat Feb 22 00:10:23 2025 + + Start runs mpprun -np 120 ./rspt 1.00e-13 99 on n1859, Tue Feb 25 16:18:57 2025 + user time: 0 hr 5 min 40 sec + system time: 0 hr 0 min 4 sec + end runs, Tue Feb 25 16:24:47 2025 + diff --git a/data/CrNiP/RSPt/gs_x/out_last b/data/CrNiP/RSPt/gs_x/out_last new file mode 100644 index 0000000..69b2aa7 --- /dev/null +++ b/data/CrNiP/RSPt/gs_x/out_last @@ -0,0 +1,5101 @@ + MPI RSPT + RSPt version number: rspt.6.0102221136 + Git hash of master, current: + compiler flags : -O2 -xHost -qmkl=sequential -DMKLFFT + + MPI Task Configuration + Tasks in k-point parallelization: 120 + Tasks in intra-k-point parallelization: 1 + Total MPI tasks: 120 + FFT Configuration + MKL FFT + + + + + RSPT + OUTPUT for : + LABEL + time date host + 16.18 25 Feb 2025 n1859 + +c Parameters (para.glo): + integer ncqpar, ntppar, nclpar, nlmpar, nsdpar, nthpar + > , nchpar, norpar, nrppar, nktpar, nttpar, nespar + > , ntlpar, nylpar, optpar, nptpar, ntepar + parameter ( + > ncqpar= N/A + > , ntppar= 9, nclpar= 9 + > , nlmpar= 8, nsdpar= 2 + > , nthpar= 729, nchpar= 153 + > , norpar= 96, nrppar= 543 + > , nktpar= 8000, nttpar= 0 + > , nespar= 2, ntlpar= 3 + > , nylpar= 48, optpar= 5000 + > ) + parameter (nptpar = nrppar + 100, ntepar = ntlpar * nespar) +c fix these + integer nftpar, nprpar, nkwpar, newpar, nutpar + parameter (nftpar=512, nprpar=9, nkwpar=1, newpar=1, nutpar=1) + +readin: DMFT requires that either prnt(7) or prnt(8) + readin: are set to T. Current default sets prnt(7) = T. + + ntype lm lmwp valence + 9 8 8 111.0 + warpin warpmt pmix + T T 0.050 + fulrel spipol iterations + T T 1 + control variables : + + 1 + 2 + 3 + 4 + 5 + 6 + 7 + FFTFFFTFTFFFFFFFFFFFTFTFFFFFFFFTFFFFTFFFFFFFTFFFFFFFFFFFFFFFTFFFFFTTFFFF + + Exchange-Correlation function ... + Perdew and Wang 1992 + with PBE 96 gradient corrections + + ntl . nes . . . . log(epst) + 3 1 2 1 1 0.0 0.0 -38.000 + tail ( t )**2 ( tR )**2 . ? . . . + 1 -0.2000000 -24.3586610 0.000 0 0 0 1 + 2 -1.1000000 -133.9726353 0.000 0 0 0 1 + 3 -2.0000000 -243.5866097 0.000 0 0 0 1 + + Bravais lattice basis / 11.0360004 ... R(i,j) = R_i(j) + .866025403784439 .000000000000010 .000000000000000 + -.500000000000000 1.00000000000000 .000000000000000 + .000000000000000 .000000000000001 .601712328767123 + + Reciprocal lattice basis * 11.0360004 / twopi ... G(i,j) = G_i(j) + 1.15470053837924 .577350269189622 -.000000000000001 + -.000000000000011 .999999999999994 -.000000000000001 + .000000000000000 .000000000000000 1.66192373363688 + + unit cell volume: + .521098162482626 * 11.0360004**3 + .124403022592820 * 11.0360004**3 * 4pi/3 + + Procedures: + Diagonalization ... 2 + + Brillouin zone integration ... + + Brillouin zone vectors : 1 point sets + set nkbz iwsum + 1 8000 8000 + + Integration method: + Special points with Fermi smearing ... + kT(mRy) Ecut/kT + 2.000 564.000 + Spin axis ... + x y z + 1.00000000000000 0.00000000000000 -0.00000000000000 + alpha beta gamma + 0.00000000000000 1.57079632679490 -0.00000000000000 + Field strength Field star Mix Ratio + 0.0000 1 0.100000 + Type Z e Sites Harmonics + 1 28.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0880900 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 2.723071123E-06 543 + G*t/2pi: 1 2 3 + 2.5000000000000E-01 0.0000000000000E+00 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 2 28.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0880900 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 2.723071123E-06 543 + G*t/2pi: 1 2 3 + -2.4999999999990E-01-2.5000000000000E-01 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 3 28.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0880900 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 2.723071123E-06 543 + G*t/2pi: 1 2 3 + 0.0000000000000E+00 2.5000000000000E-01 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 4 24.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0429577 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 3.254078669E-06 535 + G*t/2pi: 1 2 3 + -4.0800000000000E-01 0.0000000000000E+00 5.0000000000000E-01 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 5 24.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0429577 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 3.254078669E-06 535 + G*t/2pi: 1 2 3 + 4.0800000000001E-01 4.0800000000000E-01 5.0000000000000E-01 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 6 24.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0429577 1.3117157 1.0000000 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7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + + Valence Basis Functions. + Bases MD EV + 96 492 278 + t a l e tail + 1 1 0 1 1 + 1 1 0 1 2 + 1 1 0 1 3 + 1 1 1 1 1 + 1 1 1 1 2 + 1 1 1 1 3 + 1 1 2 1 1 + 1 1 2 1 2 + 1 1 0 2 1 + 1 1 0 2 2 + 1 1 1 2 1 + 1 1 1 2 2 + 2 1 0 1 1 + 2 1 0 1 2 + 2 1 0 1 3 + 2 1 1 1 1 + 2 1 1 1 2 + 2 1 1 1 3 + 2 1 2 1 1 + 2 1 2 1 2 + 2 1 0 2 1 + 2 1 0 2 2 + 2 1 1 2 1 + 2 1 1 2 2 + 3 1 0 1 1 + 3 1 0 1 2 + 3 1 0 1 3 + 3 1 1 1 1 + 3 1 1 1 2 + 3 1 1 1 3 + 3 1 2 1 1 + 3 1 2 1 2 + 3 1 0 2 1 + 3 1 0 2 2 + 3 1 1 2 1 + 3 1 1 2 2 + 4 1 0 1 1 + 4 1 0 1 2 + 4 1 0 1 3 + 4 1 1 1 1 + 4 1 1 1 2 + 4 1 1 1 3 + 4 1 2 1 1 + 4 1 2 1 2 + 4 1 0 2 1 + 4 1 0 2 2 + 4 1 1 2 1 + 4 1 1 2 2 + 5 1 0 1 1 + 5 1 0 1 2 + 5 1 0 1 3 + 5 1 1 1 1 + 5 1 1 1 2 + 5 1 1 1 3 + 5 1 2 1 1 + 5 1 2 1 2 + 5 1 0 2 1 + 5 1 0 2 2 + 5 1 1 2 1 + 5 1 1 2 2 + 6 1 0 1 1 + 6 1 0 1 2 + 6 1 0 1 3 + 6 1 1 1 1 + 6 1 1 1 2 + 6 1 1 1 3 + 6 1 2 1 1 + 6 1 2 1 2 + 6 1 0 2 1 + 6 1 0 2 2 + 6 1 1 2 1 + 6 1 1 2 2 + 7 1 0 1 1 + 7 1 0 1 2 + 7 1 0 1 3 + 7 1 1 1 1 + 7 1 1 1 2 + 7 1 1 1 3 + 7 1 2 1 1 + 7 1 2 1 2 + 8 1 0 1 1 + 8 1 0 1 2 + 8 1 0 1 3 + 8 1 1 1 1 + 8 1 1 1 2 + 8 1 1 1 3 + 8 1 2 1 1 + 8 1 2 1 2 + 9 1 0 1 1 + 9 1 0 1 2 + 9 1 0 1 3 + 9 1 1 1 1 + 9 1 1 1 2 + 9 1 1 1 3 + 9 1 2 1 1 + 9 1 2 1 2 + + unit cell volume: 700.413751849785 + radius of V/N: 2.64854800 + muffin tins interstitial v(I)/vcell + 310.338420374064 390.075331475720 .556921291801504 + FT initialization done + + Shift unit cell vectors. In Wyckof coordinates, : + a dx dy dz + 1 .000000000000000 .000000000000000 .000000000000000 + 2 .000000000000000 .000000000000000 .000000000000000 + 3 .000000000000000 .000000000000000 .000000000000000 + 4 .000000000000000 .000000000000000 .000000000000000 + 5 .000000000000000 .000000000000000 .000000000000000 + 6 .000000000000000 .000000000000000 .000000000000000 + 7 .000000000000000 .000000000000000 .000000000000000 + 8 .000000000000000 .000000000000000 .000000000000000 + 9 .000000000000000 .000000000000000 .000000000000000 + + New unit cell vectors in Wyckoff coordinates: + a x y z + 1 .250000000000000 .000000000000000 -.000000000000000 + 2 -.249999999999900 -.249999999999999 -.000000000000000 + 3 -.000000000000000 .250000000000000 .000000000000000 + 4 -.408000000000000 .000000000000000 .500000000000000 + 5 .408000000000010 .408000000000000 .500000000000000 + 6 -.000000000000000 -.408000000000000 .500000000000000 + 7 .333333333333333 -.333333333333333 -.000000000000000 + 8 -.333333333333333 .333333333333333 .000000000000000 + 9 .000000000000000 .000000000000000 -.499999999999990 + Reciprocal lattice read from gvector + + Reciprocal lattice: + Group: 1 Grid(-Mi:Mi): M = ( 24, 24, 14) + stars vectors max * S_a + 69629 69629 80.434778023967 + TIME: RLGEN: 0.006m in, 0.001m added, 0.007m total + + setchi: this lattice lacks inversion symmetry + cut on interstitial potential: 0.1110223024625E-15 + TIME: SETCHI: 0.007m in, 0.000m added, 0.007m total + + Bravais lattice: + Group: 1 Grid(-Mi:Mi): M = ( 24, 24, 14) + stars vectors max / S_a + 69629 69629 176.73192687591 + TIME: BLGEN: 0.007m in, 0.000m added, 0.007m total + + Nearest neighbors: min_{b+R} |b+R-a|, |b+R-a| < 1.1 (min|R|= 6.6404975) + ta tb d/L 2S/d d(au) d(A) a b + 1 7 .3818813079 .9507597573 4.21444 2.23018 1 7 + 8 .3818813079 .9507597573 4.21444 2.23018 1 8 + 9 .3911705914 .9281816873 4.31695 2.28443 1 9 + 2 .4330127018 .8739103171 4.77872 2.52879 1 2 + 3 .4330127018 .8739103171 4.77872 2.52879 1 3 + 4 .4554980039 .8217922244 5.02687 2.66010 1 4 + 5 .4663458283 .8026762440 5.14659 2.72345 1 5 + 6 .4663458283 .8026762440 5.14659 2.72345 1 6 + 1 .6017123287 .6288956525 6.64049 3.51400 1 1 + 2 8 .3818813079 .9507597573 4.21444 2.23018 2 8 + 7 .3818813079 .9507597573 4.21444 2.23018 2 7 + 9 .3911705914 .9281816873 4.31695 2.28443 2 9 + 1 .4330127018 .8739103171 4.77872 2.52879 2 1 + 3 .4330127018 .8739103171 4.77872 2.52879 2 3 + 5 .4554980039 .8217922244 5.02687 2.66010 2 5 + 6 .4663458283 .8026762440 5.14659 2.72345 2 6 + 4 .4663458283 .8026762440 5.14659 2.72345 2 4 + 2 .6017123287 .6288956525 6.64049 3.51400 2 2 + 3 8 .3818813079 .9507597573 4.21444 2.23018 3 8 + 7 .3818813079 .9507597573 4.21444 2.23018 3 7 + 9 .3911705914 .9281816873 4.31695 2.28443 3 9 + 1 .4330127018 .8739103171 4.77872 2.52879 3 1 + 2 .4330127018 .8739103171 4.77872 2.52879 3 2 + 6 .4554980039 .8217922244 5.02687 2.66010 3 6 + 4 .4663458283 .8026762440 5.14659 2.72345 3 4 + 5 .4663458283 .8026762440 5.14659 2.72345 3 5 + 3 .6017123287 .6288956525 6.64049 3.51400 3 3 + 4 9 .4080000000 .8798721321 4.50268 2.38272 4 9 + 8 .4269798180 .8407606514 4.71214 2.49356 4 8 + 7 .4269798180 .8407606514 4.71214 2.49356 4 7 + 1 .4554980039 .8217922244 5.02687 2.66010 4 1 + 3 .4663458283 .8026762440 5.14659 2.72345 4 3 + 2 .4663458283 .8026762440 5.14659 2.72345 4 2 + 5 .5247780483 .7055081084 5.79145 3.06470 4 5 + 6 .5247780483 .7055081084 5.79145 3.06470 4 6 + 4 .6017123287 .6153026130 6.64049 3.51400 4 4 + 5 9 .4080000000 .8798721321 4.50268 2.38272 5 9 + 8 .4269798180 .8407606514 4.71214 2.49356 5 8 + 7 .4269798180 .8407606514 4.71214 2.49356 5 7 + 2 .4554980039 .8217922244 5.02687 2.66010 5 2 + 1 .4663458283 .8026762440 5.14659 2.72345 5 1 + 3 .4663458283 .8026762440 5.14659 2.72345 5 3 + 4 .5247780483 .7055081084 5.79145 3.06470 5 4 + 6 .5247780483 .7055081084 5.79145 3.06470 5 6 + 5 .6017123287 .6153026130 6.64049 3.51400 5 5 + 6 9 .4080000000 .8798721321 4.50268 2.38272 6 9 + 7 .4269798180 .8407606514 4.71214 2.49356 6 7 + 8 .4269798180 .8407606514 4.71214 2.49356 6 8 + 3 .4554980039 .8217922244 5.02687 2.66010 6 3 + 2 .4663458283 .8026762440 5.14659 2.72345 6 2 + 1 .4663458283 .8026762440 5.14659 2.72345 6 1 + 5 .5247780483 .7055081084 5.79145 3.06470 6 5 + 4 .5247780483 .7055081084 5.79145 3.06470 6 4 + 6 .6017123287 .6153026130 6.64049 3.51400 6 6 + 7 1 .3818813079 .9507597573 4.21444 2.23018 7 1 + 3 .3818813079 .9507597573 4.21444 2.23018 7 3 + 2 .3818813079 .9507597573 4.21444 2.23018 7 2 + 6 .4269798180 .8407606514 4.71214 2.49356 7 6 + 4 .4269798180 .8407606514 4.71214 2.49356 7 4 + 5 .4269798180 .8407606514 4.71214 2.49356 7 5 + 8 .5773502691 .6023041994 6.37163 3.37172 7 8 + 7 .6017123287 .5779181762 6.64049 3.51400 7 7 + 9 .6510359168 .5341341125 7.18483 3.80204 7 9 + 8 2 .3818813079 .9507597573 4.21444 2.23018 8 2 + 3 .3818813079 .9507597573 4.21444 2.23018 8 3 + 1 .3818813079 .9507597573 4.21444 2.23018 8 1 + 5 .4269798180 .8407606514 4.71214 2.49356 8 5 + 4 .4269798180 .8407606514 4.71214 2.49356 8 4 + 6 .4269798180 .8407606514 4.71214 2.49356 8 6 + 7 .5773502691 .6023041994 6.37163 3.37172 8 7 + 8 .6017123287 .5779181762 6.64049 3.51400 8 8 + 9 .6510359168 .5341341125 7.18483 3.80204 8 9 + 9 2 .3911705914 .9281816873 4.31695 2.28443 9 2 + 1 .3911705914 .9281816873 4.31695 2.28443 9 1 + 3 .3911705914 .9281816873 4.31695 2.28443 9 3 + 6 .4080000000 .8798721321 4.50268 2.38272 9 6 + 4 .4080000000 .8798721321 4.50268 2.38272 9 4 + 5 .4080000000 .8798721321 4.50268 2.38272 9 5 + 9 .6017123287 .5779181762 6.64049 3.51400 9 9 + 7 .6510359168 .5341341125 7.18483 3.80204 9 7 + 8 .6510359168 .5341341125 7.18483 3.80204 9 8 + TIME: COUNTN: 0.007m in, 0.000m added, 0.007m total + TIME: ORDINSTEP: 0.007m in, 0.001m added, 0.008m total + TIME: INIT_GAUNT: 0.008m in, 0.000m added, 0.008m total + Readpot: + 2 spins in the input potential + 81 harmonics in the input potential for type 1 + 81 harmonics in the input potential for type 2 + 81 harmonics in the input potential for type 3 + 81 harmonics in the input potential for type 4 + 81 harmonics in the input potential for type 5 + 81 harmonics in the input potential for type 6 + 81 harmonics in the input potential for type 7 + 81 harmonics in the input potential for type 8 + 81 harmonics in the input potential for type 9 + 69629 stars in the input potential + TIME: GETPOT: 0.008m in, 0.003m added, 0.011m total + TIME: GETEP: 0.011m in, 0.000m added, 0.011m total + + Muffin tin energies + + type smt nmt sws nws + 1 2.0880900 543 2.0880900 543 + spin Q xl vinf + 1 0.0000000 0.4356302 0.0642937 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222417569 .222417569 .990332852 -1.00000000 2.93975792 -6.35265149 + 3 -6.75920004 -6.75920004 -6.72960669 -6.35265149 -6.72960669 -6.35265149 + 1 4 .387730748 1.16487232 2.03761269 -1.09458033 3.82032322 -5.19618814 + 3 -3.93397096 -3.89725670 -3.82043049 -5.19618814 -3.82043049 -5.19618814 + 2 3 -.686903205 .372803705 .678798148 -1.87041252 + 3 4 -.039119084 3.85664647 4.97351408 -1.36874667 + 4 5 .170844377 6.67510690 8.08631383 -1.43227685 + 5 6 .329484348 9.92364204 11.5947996 -1.50333057 + 6 7 .466947796 13.6488057 15.5706209 -1.57431950 + 7 8 .593360516 17.8611185 20.0307405 -1.64381674 + 8 9 .713263837 22.5631994 24.9802819 -1.71150724 + spin Q xl vinf + 2 0.0000000 0.4435408 0.0976003 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222634235 .222634235 .989503621 -1.00000000 2.93769643 -6.36395161 + 3 -6.77334157 -6.77334157 -6.74391057 -6.36395161 -6.74391057 -6.36395161 + 1 4 .388211223 1.16477986 2.03697113 -1.09513419 3.82035548 -5.21043677 + 3 -3.94693099 -3.91055781 -3.83421273 -5.21043677 -3.83421273 -5.21043677 + 2 3 -.687860200 .364148394 .668869170 -1.88901810 + 3 4 -.034449006 3.85810383 4.97420930 -1.36987228 + 4 5 .176840215 6.67784091 8.08852519 -1.43308550 + 5 6 .336406577 9.92715612 11.5978933 -1.50399728 + 6 7 .474587036 13.6529071 15.5743621 -1.57489602 + 7 8 .601578810 17.8656992 20.0350011 -1.64432761 + 8 9 .721961457 22.5681881 24.9849796 -1.71196690 + + type smt nmt sws nws + 2 2.0880900 543 2.0880900 543 + spin Q xl vinf + 1 0.0000000 0.4356144 0.0643414 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222505665 .222505665 .990418674 -1.00000000 2.93984153 -6.35269821 + 3 -6.75922678 -6.75922678 -6.72963501 -6.35269821 -6.72963501 -6.35269821 + 1 4 .387811846 1.16495430 2.03769401 -1.09458053 3.82041222 -5.19624467 + 3 -3.93398513 -3.89727365 -3.82045202 -5.19624467 -3.82045202 -5.19624467 + 2 3 -.686828122 .372830113 .678807920 -1.87047244 + 3 4 -.039018328 3.85674428 4.97360821 -1.36874599 + 4 5 .170945129 6.67520875 8.08641411 -1.43227586 + 5 6 .329584133 9.92374519 11.5949019 -1.50332955 + 6 7 .467046461 13.6489093 15.5707241 -1.57431851 + 7 8 .593458108 17.8612221 20.0308440 -1.64381579 + 8 9 .713360460 22.5633028 24.9803854 -1.71150634 + spin Q xl vinf + 2 0.0000000 0.4435371 0.0976988 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222708760 .222708760 .989572642 -1.00000000 2.93775902 -6.36403245 + 3 -6.77343037 -6.77343037 -6.74400152 -6.36403245 -6.74400152 -6.36403245 + 1 4 .388279213 1.16484705 2.03703586 -1.09513589 3.82042958 -5.21053607 + 3 -3.94700316 -3.91063388 -3.83429505 -5.21053607 -3.83429505 -5.21053607 + 2 3 -.687803248 .364131063 .668830369 -1.88913676 + 3 4 -.034347959 3.85819239 4.97429151 -1.36987456 + 4 5 .176945104 6.67793750 8.08861835 -1.43308657 + 5 6 .336513092 9.92725638 11.5979913 -1.50399792 + 6 7 .474694382 13.6530096 15.5744629 -1.57489644 + 7 8 .601686620 17.8658030 20.0351037 -1.64432790 + 8 9 .722069541 22.5682930 24.9850835 -1.71196711 + + type smt nmt sws nws + 3 2.0880900 543 2.0880900 543 + spin Q xl vinf + 1 0.0000000 0.4356294 0.0642922 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222418888 .222418888 .990334279 -1.00000000 2.93975949 -6.35265007 + 3 -6.75919606 -6.75919606 -6.72960267 -6.35265007 -6.72960267 -6.35265007 + 1 4 .387732130 1.16487372 2.03761415 -1.09458029 3.82032453 -5.19618638 + 3 -3.93396723 -3.89725291 -3.82042660 -5.19618638 -3.82042660 -5.19618638 + 2 3 -.686901573 .372806556 .678801315 -1.87041045 + 3 4 -.039118218 3.85664760 4.97351534 -1.36874660 + 4 5 .170845158 6.67510787 8.08631487 -1.43227682 + 5 6 .329485092 9.92364293 11.5948005 -1.50333054 + 6 7 .466948521 13.6488065 15.5706217 -1.57431948 + 7 8 .593361229 17.8611193 20.0307413 -1.64381672 + 8 9 .713264541 22.5632002 24.9802827 -1.71150722 + spin Q xl vinf + 2 0.0000000 0.4435410 0.0975983 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222633725 .222633725 .989503391 -1.00000000 2.93769664 -6.36394871 + 3 -6.77333696 -6.77333696 -6.74390591 -6.36394871 -6.74390591 -6.36394871 + 1 4 .388210727 1.16477948 2.03697091 -1.09513410 3.82035514 -5.21043315 + 3 -3.94692682 -3.91055352 -3.83420827 -5.21043315 -3.83420827 -5.21043315 + 2 3 -.687860148 .364150931 .668872289 -1.88901357 + 3 4 -.034450663 3.85810295 4.97420872 -1.36987211 + 4 5 .176838282 6.67783964 8.08852411 -1.43308540 + 5 6 .336404488 9.92715462 11.5978920 -1.50399721 + 6 7 .474584846 13.6529055 15.5743605 -1.57489596 + 7 8 .601576550 17.8656974 20.0349994 -1.64432756 + 8 9 .721959147 22.5681862 24.9849778 -1.71196686 + + type smt nmt sws nws + 4 2.0429577 535 2.0429577 535 + spin Q xl vinf + 1 0.0000000 0.4890098 0.2365797 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .997816763 .997816763 1.85782446 -1.00000000 3.91059699 -5.15793441 + 3 -4.42947774 -4.42947774 -4.26615619 -5.15793441 -4.26615619 -5.15793441 + 1 4 1.31155959 2.06791466 2.96156504 -1.07205999 4.65341989 -4.17514742 + 3 -2.61638862 -2.45428304 -2.16669853 -4.17514742 -2.16669853 -4.17514742 + 2 3 -.830322230 .465005890 .923659999 -1.75478546 + 3 4 -.159724606 3.81406901 4.94976325 -1.39443100 + 4 5 .096679460 6.80243045 8.25454027 -1.44890735 + 5 6 .285358179 10.2223484 11.9508634 -1.51608459 + 6 7 .445122275 14.1323814 16.1256812 -1.58477472 + 7 8 .589294467 18.5469961 20.8011411 -1.65269736 + 8 9 .723981332 23.4704914 25.9845710 -1.71922098 + spin Q xl vinf + 2 0.0000000 0.5006793 0.1117529 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .845970538 .845970538 1.70634919 -1.00000000 3.75976944 -5.16468531 + 3 -4.60269524 -4.60269524 -4.44128992 -5.16468531 -4.44128992 -5.16468531 + 1 4 1.15478443 1.91327823 2.80817081 -1.07188105 4.50332322 -4.18279583 + 3 -2.78384576 -2.62396256 -2.33983109 -4.18279583 -2.33983109 -4.18279583 + 2 3 -.983744720 .301256157 .754392040 -1.75931815 + 3 4 -.307621858 3.66577568 4.79935446 -1.39336262 + 4 5 -.051960079 6.65620899 8.10731007 -1.44784880 + 5 6 .135405517 10.0768445 11.8049004 -1.51507757 + 6 7 .293775654 13.9870753 15.9802701 -1.58382504 + 7 8 .436626591 18.4016110 20.6559010 -1.65180570 + 8 9 .570117411 23.3248626 25.8392712 -1.71838594 + + type smt nmt sws nws + 5 2.0429577 535 2.0429577 535 + spin Q xl vinf + 1 0.0000000 0.4891233 0.2367761 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .997633509 .997633509 1.85764182 -1.00000000 3.91041357 -5.15789614 + 3 -4.42956434 -4.42956434 -4.26623301 -5.15789614 -4.26623301 -5.15789614 + 1 4 1.31139965 2.06774676 2.96139367 -1.07206039 4.65323492 -4.17510335 + 3 -2.61650444 -2.45438753 -2.16678564 -4.17510335 -2.16678564 -4.17510335 + 2 3 -.830511650 .464863958 .923542967 -1.75476407 + 3 4 -.159942893 3.81386050 4.94956532 -1.39443527 + 4 5 .096459516 6.80221311 8.25433016 -1.44891154 + 5 6 .285139370 10.2221271 11.9506478 -1.51608861 + 6 7 .444905642 14.1321577 16.1254623 -1.58477857 + 7 8 .589080446 18.5467711 20.8009201 -1.65270104 + 8 9 .723770075 23.4702655 25.9843487 -1.71922451 + spin Q xl vinf + 2 0.0000000 0.5006843 0.1115948 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .845805993 .845805993 1.70618413 -1.00000000 3.75959480 -5.16463147 + 3 -4.60277117 -4.60277117 -4.44135672 -5.16463147 -4.44135672 -5.16463147 + 1 4 1.15464327 1.91312896 2.80801661 -1.07188062 4.50314531 -4.18273138 + 3 -2.78394969 -2.62405593 -2.33990864 -4.18273138 -2.33990864 -4.18273138 + 2 3 -.983916668 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7 .445123136 14.1323814 16.1256812 -1.58477487 + 7 8 .589295497 18.5469962 20.8011411 -1.65269749 + 8 9 .723982511 23.4704915 25.9845711 -1.71922110 + spin Q xl vinf + 2 0.0000000 0.5006784 0.1117437 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .845965269 .845965269 1.70634390 -1.00000000 3.75976392 -5.16468441 + 3 -4.60269962 -4.60269962 -4.44129419 -5.16468441 -4.44129419 -5.16468441 + 1 4 1.15477945 1.91327316 2.80816567 -1.07188103 4.50331765 -4.18279473 + 3 -2.78385048 -2.62396715 -2.33983551 -4.18279473 -2.33983551 -4.18279473 + 2 3 -.983750195 .301251140 .754387202 -1.75931741 + 3 4 -.307627561 3.66577000 4.79934879 -1.39336258 + 4 5 -.051965787 6.65620328 8.10730434 -1.44784877 + 5 6 .135399809 10.0768388 11.8048946 -1.51507755 + 6 7 .293769942 13.9870696 15.9802643 -1.58382502 + 7 8 .436620874 18.4016053 20.6558952 -1.65180568 + 8 9 .570111687 23.3248569 25.8392655 -1.71838592 + + type smt nmt sws nws + 7 1.9188321 517 1.9188321 517 + spin Q xl vinf + 1 0.0000000 0.6309556 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in, 0.001m added, 0.016m total + + splitting parameters for structure functions. + nstgm gcut nstrm rcut lmx t2 eta + 440 3.3290908 440 29.2054764 10 -0.2000000 0.2188720 + -1.1000000 0.2147439 + -2.0000000 0.2133636 + EIGEN: Allocating arrays for the diagonalization. + EIGEN: Starting the k-point loop. + TIME: EIGEN: 0.016m in, 4.818m added, 4.834m total + + Cpulog for EIGEN: + FC+VI FC junk STRC O+T Int + 1.9377 .00211 .11158 .02441 + O+H Mt Diag + 2.4057 .29691 .01754 + + Electron entropy + T = 315.786772 K + S/k = .619471784 + N = 110.999999 + + Eigenvalue sum: -138.515897745921 + fermi energy = 8.9834892139734E-01 + D(ef) = 9.2466908439768E+01 + eigenvalues within 1127.99999 mRy of E Fermi ...496234 + + TIME: FERMI: 4.834m in, 0.023m added, 4.857m total + TIME: EIGEN0: 0.016m in, 4.840m added, 4.857m total + + + +---------------------------- BRIANNA --------------------------------+ + + Warning: Found a dmft_lock_file. You may already be running a calculation in th + is directory! + *********************************************** + Initialization of the DMFT code + *********************************************** + + Readin: Setting the temperature to 2.000000000000000E-003 + Readin: Setting the number of matsubara frequencies to 1 1 0 0 + Readin: Info: Since nmats_tail < 1 the dynamical part of the asymptotics can not be calculated. + Readin: No or static self-energy => Setting sigma_acc = 10 for faster CSC convergence. + Readin: Changing mixing%sigdiff_factor to 0d0. The chemical potential will be + converged before a new self-energy is calculated. To only run the solver once + per csc-iteration, set sig_acc to a high value. + + *********************************************** + Formated and processed input data + *********************************************** + matsubara + 1 1 0 0 ! nmats nmats_head nmats_log nmats_tail + + energymesh + 1001 -1.00 1.00 0.010 ! nemesh emin emax eim + + inputoutput + T T ! readsig csc + + convergency + 1.00E-06 1.00E+01 999 999 ! ndelta sigma_acc maxiter maxsolveriter + + projection + 1 ! basis_type + + mixing + 3 0.15000 0.00000 ! mix_method max_slope sigdiff_factor + + cluster ! ID: 0102010100-obs + 1 ! ntot [eV] [UJ] [Cf] [irrXX] [Virtual] [IdXX] [Cpa XX] + 1 2 1 1 0 ! id + + cluster ! ID: 0101010100-obs + 1 ! ntot [eV] [UJ] [Cf] [irrXX] [Virtual] [IdXX] [Cpa XX] + 1 1 1 1 0 ! id + + cluster ! ID: 0100010100-obs + 1 ! ntot [eV] [UJ] [Cf] [irrXX] [Virtual] [IdXX] [Cpa XX] + 1 0 1 1 0 ! id + + cluster ! ID: 0202010100-obs + 1 ! ntot [eV] [UJ] [Cf] [irrXX] [Virtual] [IdXX] [Cpa XX] + 2 2 1 1 0 ! id + + cluster ! ID: 0201010100-obs + 1 ! ntot [eV] [UJ] [Cf] [irrXX] [Virtual] [IdXX] [Cpa XX] + 2 1 1 1 0 ! id + + cluster ! ID: 0200010100-obs + 1 ! ntot [eV] [UJ] [Cf] [irrXX] [Virtual] [IdXX] [Cpa XX] + 2 0 1 1 0 ! id + + cluster ! ID: 0302010100-obs + 1 ! ntot [eV] [UJ] [Cf] [irrXX] [Virtual] [IdXX] [Cpa XX] + 3 2 1 1 0 ! id + + cluster ! ID: 0301010100-obs + 1 ! ntot [eV] [UJ] [Cf] [irrXX] [Virtual] [IdXX] [Cpa XX] + 3 1 1 1 0 ! id + + cluster ! ID: 0300010100-obs + 1 ! ntot [eV] [UJ] [Cf] [irrXX] [Virtual] [IdXX] [Cpa XX] + 3 0 1 1 0 ! id + + cluster ! ID: 0402010100-obs + 1 ! ntot [eV] [UJ] [Cf] [irrXX] [Virtual] [IdXX] [Cpa XX] + 4 2 1 1 0 ! id + + cluster ! ID: 0401010100-obs + 1 ! ntot [eV] [UJ] [Cf] [irrXX] [Virtual] [IdXX] [Cpa XX] + 4 1 1 1 0 ! id + + cluster ! ID: 0400010100-obs + 1 ! ntot [eV] [UJ] [Cf] [irrXX] [Virtual] [IdXX] [Cpa XX] + 4 0 1 1 0 ! id + + cluster ! ID: 0502010100-obs + 1 ! ntot [eV] [UJ] [Cf] [irrXX] [Virtual] [IdXX] [Cpa XX] + 5 2 1 1 0 ! id + + cluster ! ID: 0501010100-obs + 1 ! ntot [eV] [UJ] [Cf] [irrXX] [Virtual] [IdXX] [Cpa XX] + 5 1 1 1 0 ! id + + cluster ! ID: 0500010100-obs + 1 ! ntot [eV] [UJ] [Cf] [irrXX] [Virtual] [IdXX] [Cpa XX] + 5 0 1 1 0 ! id + + cluster ! ID: 0602010100-obs + 1 ! ntot [eV] [UJ] [Cf] [irrXX] [Virtual] [IdXX] [Cpa XX] + 6 2 1 1 0 ! id + + cluster ! ID: 0601010100-obs + 1 ! ntot [eV] [UJ] [Cf] [irrXX] [Virtual] [IdXX] [Cpa XX] + 6 1 1 1 0 ! id + + cluster ! ID: 0600010100-obs + 1 ! ntot [eV] [UJ] [Cf] [irrXX] [Virtual] [IdXX] [Cpa XX] + 6 0 1 1 0 ! id + + cluster ! ID: 0701010100-obs + 1 ! ntot [eV] [UJ] [Cf] [irrXX] [Virtual] [IdXX] [Cpa XX] + 7 1 1 1 0 ! id + + cluster ! ID: 0700010100-obs + 1 ! ntot [eV] [UJ] [Cf] [irrXX] [Virtual] [IdXX] [Cpa XX] + 7 0 1 1 0 ! id + + cluster ! ID: 0801010100-obs + 1 ! ntot [eV] [UJ] [Cf] [irrXX] [Virtual] [IdXX] [Cpa XX] + 8 1 1 1 0 ! id + + cluster ! ID: 0800010100-obs + 1 ! ntot [eV] [UJ] [Cf] [irrXX] [Virtual] [IdXX] [Cpa XX] + 8 0 1 1 0 ! id + + cluster ! ID: 0901010100-obs + 1 ! ntot [eV] [UJ] [Cf] [irrXX] [Virtual] [IdXX] [Cpa XX] + 9 1 1 1 0 ! id + + cluster ! ID: 0900010100-obs + 1 ! ntot [eV] [UJ] [Cf] [irrXX] [Virtual] [IdXX] [Cpa XX] + 9 0 1 1 0 ! id + + + *********************************************** + Initialization of cluster 0102010100-obs + *********************************************** + + *********************************************** + Initialization of cluster 0101010100-obs + *********************************************** + + *********************************************** + Initialization of cluster 0100010100-obs + *********************************************** + + *********************************************** + Initialization of cluster 0202010100-obs + *********************************************** + + *********************************************** + Initialization of cluster 0201010100-obs + *********************************************** + + *********************************************** + Initialization of cluster 0200010100-obs + *********************************************** + + *********************************************** + Initialization of cluster 0302010100-obs + *********************************************** + + *********************************************** + Initialization of cluster 0301010100-obs + *********************************************** + + *********************************************** + Initialization of cluster 0300010100-obs + *********************************************** + + *********************************************** + Initialization of cluster 0402010100-obs + *********************************************** + + *********************************************** + Initialization of cluster 0401010100-obs + *********************************************** + + *********************************************** + Initialization of cluster 0400010100-obs + *********************************************** + + *********************************************** + Initialization of cluster 0502010100-obs + *********************************************** + + *********************************************** + Initialization of cluster 0501010100-obs + *********************************************** + + *********************************************** + Initialization of cluster 0500010100-obs + *********************************************** + + *********************************************** + Initialization of cluster 0602010100-obs + *********************************************** + + *********************************************** + Initialization of cluster 0601010100-obs + *********************************************** + + *********************************************** + Initialization of cluster 0600010100-obs + *********************************************** + + *********************************************** + Initialization of cluster 0701010100-obs + *********************************************** + + *********************************************** + Initialization of cluster 0700010100-obs + *********************************************** + + *********************************************** + Initialization of cluster 0801010100-obs + *********************************************** + + *********************************************** + Initialization of cluster 0800010100-obs + *********************************************** + + *********************************************** + Initialization of cluster 0901010100-obs + *********************************************** + + *********************************************** + Initialization of cluster 0900010100-obs + *********************************************** + + *********************************************** + ID 0102010100-obs Spherically averaged Coloumb parameters + *********************************************** + *********************************************** + ID 0101010100-obs Spherically averaged Coloumb parameters + *********************************************** + *********************************************** + ID 0100010100-obs Spherically averaged Coloumb parameters + *********************************************** + *********************************************** + ID 0202010100-obs Spherically averaged Coloumb parameters + *********************************************** + *********************************************** + ID 0201010100-obs Spherically averaged Coloumb parameters + *********************************************** + *********************************************** + ID 0200010100-obs Spherically averaged Coloumb parameters + *********************************************** + *********************************************** + ID 0302010100-obs Spherically averaged Coloumb parameters + *********************************************** + *********************************************** + ID 0301010100-obs Spherically averaged Coloumb parameters + *********************************************** + *********************************************** + ID 0300010100-obs Spherically averaged Coloumb parameters + *********************************************** + *********************************************** + ID 0402010100-obs Spherically averaged Coloumb parameters + *********************************************** + *********************************************** + ID 0401010100-obs Spherically averaged Coloumb parameters + *********************************************** + *********************************************** + ID 0400010100-obs Spherically averaged Coloumb parameters + *********************************************** + *********************************************** + ID 0502010100-obs Spherically averaged Coloumb parameters + *********************************************** + *********************************************** + ID 0501010100-obs Spherically averaged Coloumb parameters + *********************************************** + *********************************************** + ID 0500010100-obs Spherically averaged Coloumb parameters + *********************************************** + *********************************************** + ID 0602010100-obs Spherically averaged Coloumb parameters + *********************************************** + *********************************************** + ID 0601010100-obs Spherically averaged Coloumb parameters + *********************************************** + *********************************************** + ID 0600010100-obs Spherically averaged Coloumb parameters + *********************************************** + *********************************************** + ID 0701010100-obs Spherically averaged Coloumb parameters + *********************************************** + *********************************************** + ID 0700010100-obs Spherically averaged Coloumb parameters + *********************************************** + *********************************************** + ID 0801010100-obs Spherically averaged Coloumb parameters + *********************************************** + *********************************************** + ID 0800010100-obs Spherically averaged Coloumb parameters + *********************************************** + *********************************************** + ID 0901010100-obs Spherically averaged Coloumb parameters + *********************************************** + *********************************************** + ID 0900010100-obs Spherically averaged Coloumb parameters + *********************************************** + + *********************************************** + ID 0102010100-obs Initial local properties + *********************************************** + + ID 0102010100-obs Local hamiltonian: + Real part: + 0.84135046839 0.00000000092 -0.00246812210 0.00000000054 -0.00616090059 -0.00000000000 -0.00000267808 0.00000000000 0.00000840132 0.00000000000 + 0.00000000092 0.83600535844 0.00000000045 -0.00078363700 -0.00000000058 0.00779725007 -0.00000000000 0.00000200197 -0.00000000000 0.00000843846 + -0.00246812210 0.00000000045 0.82573253119 -0.00000000043 -0.00246390815 -0.00000000000 0.00955338407 0.00000000000 0.00000196471 -0.00000000000 + 0.00000000054 -0.00078363700 -0.00000000043 0.82822449838 -0.00000000098 -0.00000075702 -0.00000000000 0.00955335552 -0.00000000000 -0.00000265144 + -0.00616090059 -0.00000000058 -0.00246390815 -0.00000000098 0.82576241437 0.00000000000 -0.00000078517 -0.00000000000 0.00779728544 -0.00000000000 + -0.00000000000 0.00779725007 -0.00000000000 -0.00000075702 0.00000000000 0.81416829089 0.00000000044 -0.00121555120 0.00000000008 -0.00167786196 + -0.00000267808 -0.00000000000 0.00955338407 -0.00000000000 -0.00000078517 0.00000000044 0.81435812406 0.00000000064 -0.00153574203 -0.00000000012 + 0.00000000000 0.00000200197 0.00000000000 0.00955335552 -0.00000000000 -0.00121555120 0.00000000064 0.81630257040 -0.00000000062 -0.00121972039 + 0.00000840132 -0.00000000000 0.00000196471 -0.00000000000 0.00779728544 0.00000000008 -0.00153574203 -0.00000000062 0.82215676627 -0.00000000050 + 0.00000000000 0.00000843846 -0.00000000000 -0.00000265144 -0.00000000000 -0.00167786196 -0.00000000012 -0.00121972039 -0.00000000050 0.82979184888 + Imag part: + 0.00000000000 0.00397065531 -0.00000000093 -0.00194835285 -0.00000000040 -0.00000090506 0.00000000000 -0.00000171900 0.00000000000 0.00000000123 + -0.00397065531 0.00000000000 -0.00499524034 -0.00000000146 0.00194835339 0.00000000000 0.00000416627 -0.00000000000 0.00000005085 -0.00000000000 + 0.00000000093 0.00499524034 0.00000000000 0.00499791987 -0.00000000089 -0.00000203251 -0.00000000000 0.00000002867 0.00000000000 0.00000167018 + 0.00194835285 0.00000000146 -0.00499791987 0.00000000000 -0.00397158262 -0.00000000000 -0.00000003558 0.00000000000 -0.00000421508 0.00000000000 + 0.00000000040 -0.00194835339 0.00000000089 0.00397158262 0.00000000000 -0.00000004516 -0.00000000000 0.00000207559 -0.00000000000 0.00000092520 + 0.00000090506 -0.00000000000 0.00000203251 0.00000000000 0.00000004516 0.00000000000 0.00255278853 -0.00000000044 -0.00080267291 -0.00000000089 + -0.00000000000 -0.00000416627 0.00000000000 0.00000003558 0.00000000000 -0.00255278853 0.00000000000 0.00005001142 -0.00000000040 0.00080261254 + 0.00000171900 0.00000000000 -0.00000002867 -0.00000000000 -0.00000207559 0.00000000044 -0.00005001142 0.00000000000 -0.00005271796 -0.00000000041 + -0.00000000000 -0.00000005085 -0.00000000000 0.00000421508 0.00000000000 0.00080267291 0.00000000040 0.00005271796 0.00000000000 -0.00255184017 + -0.00000000123 0.00000000000 -0.00000167018 -0.00000000000 -0.00000092520 0.00000000089 -0.00080261254 0.00000000041 0.00255184017 0.00000000000 + + ID 0102010100-obs Local overlap matrix before normalization (close to 1) + Real part: + 0.97685467289 0.00000000000 0.00002571194 0.00000000000 -0.00017440321 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 + 0.00000000000 0.97696012283 0.00000000000 -0.00002047006 -0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 + 0.00002571194 0.00000000000 0.97681588252 -0.00000000000 0.00002571194 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 + 0.00000000000 -0.00002047006 -0.00000000000 0.97696012283 -0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 + -0.00017440321 -0.00000000000 0.00002571194 -0.00000000000 0.97685467289 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 + 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.97735819869 0.00000000000 0.00002534868 -0.00000000000 -0.00017277188 + 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.97746251394 -0.00000000000 -0.00001999362 -0.00000000000 + 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00002534868 -0.00000000000 0.97732019404 -0.00000000000 0.00002534868 + 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00000000000 -0.00001999362 -0.00000000000 0.97746251394 -0.00000000000 + 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00017277188 -0.00000000000 0.00002534868 -0.00000000000 0.97735819869 + Imag part: + 0.00000000000 0.00001790453 0.00000000000 -0.00002408306 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 + -0.00001790453 0.00000000000 -0.00009174317 0.00000000000 0.00002408306 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 + -0.00000000000 0.00009174317 0.00000000000 0.00009174317 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 + 0.00002408306 -0.00000000000 -0.00009174317 0.00000000000 -0.00001790453 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 + -0.00000000000 -0.00002408306 -0.00000000000 0.00001790453 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 + 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00001771416 -0.00000000000 -0.00002425524 0.00000000000 + 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00001771416 0.00000000000 -0.00009103382 0.00000000000 0.00002425524 + 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00009103382 0.00000000000 0.00009103382 0.00000000000 + 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00002425524 -0.00000000000 -0.00009103382 0.00000000000 -0.00001771416 + 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00000000000 -0.00002425524 -0.00000000000 0.00001771416 0.00000000000 + *********************************************** + ID 0101010100-obs Initial local properties + *********************************************** + + ID 0101010100-obs Local hamiltonian: + Real part: + 4.66198784338 0.00000000448 0.02110468599 0.00000000000 -0.00005854830 0.00000000000 + 0.00000000448 4.66999245489 -0.00000000553 0.03008005848 0.00000000000 -0.00005688058 + 0.02110468599 -0.00000000553 4.61931710890 -0.00000000000 0.03008431645 -0.00000000000 + 0.00000000000 0.03008005848 -0.00000000000 4.61594821455 0.00000000392 0.02066432806 + -0.00005854830 0.00000000000 0.03008431645 0.00000000392 4.66459343463 -0.00000000498 + 0.00000000000 -0.00005688058 -0.00000000000 0.02066432806 -0.00000000498 4.65862967572 + Imag part: + 0.00000000000 -0.00498636445 -0.00000000165 0.00002323663 -0.00000000000 -0.00000000157 + 0.00498636445 0.00000000000 0.00501922264 -0.00000000000 -0.00000158481 0.00000000000 + 0.00000000165 -0.00501922264 0.00000000000 0.00000158632 0.00000000000 -0.00002165188 + -0.00002323663 0.00000000000 -0.00000158632 0.00000000000 -0.00403246022 -0.00000000181 + 0.00000000000 0.00000158481 -0.00000000000 0.00403246022 0.00000000000 0.00400183808 + 0.00000000157 -0.00000000000 0.00002165188 0.00000000181 -0.00400183808 0.00000000000 + + ID 0101010100-obs Local overlap matrix before normalization (close to 1) + Real part: + 0.97398767926 0.00000000000 0.00054687240 0.00000000000 0.00000000000 0.00000000000 + 0.00000000000 0.97492477294 -0.00000000000 0.00000000000 0.00000000000 0.00000000000 + 0.00054687240 -0.00000000000 0.97398767926 0.00000000000 0.00000000000 0.00000000000 + 0.00000000000 0.00000000000 0.00000000000 0.97412115314 0.00000000000 0.00054001870 + 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.97504462053 -0.00000000000 + 0.00000000000 0.00000000000 0.00000000000 0.00054001870 -0.00000000000 0.97412115314 + Imag part: + 0.00000000000 -0.00023895258 0.00000000000 0.00000000000 0.00000000000 0.00000000000 + 0.00023895258 0.00000000000 0.00023895258 0.00000000000 0.00000000000 0.00000000000 + -0.00000000000 -0.00023895258 0.00000000000 0.00000000000 0.00000000000 0.00000000000 + 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00023480745 0.00000000000 + 0.00000000000 0.00000000000 0.00000000000 0.00023480745 0.00000000000 0.00023480745 + 0.00000000000 0.00000000000 0.00000000000 -0.00000000000 -0.00023480745 0.00000000000 + *********************************************** + ID 0100010100-obs Initial local properties + *********************************************** + + ID 0100010100-obs Local hamiltonian: + Real part: + 3.44335401054 -0.00000000000 + -0.00000000000 3.43871754380 + Imag part: + 0.00000000000 -0.00000000000 + 0.00000000000 0.00000000000 + + ID 0100010100-obs Local overlap matrix before normalization (close to 1) + Real part: + 0.98033285688 0.00000000000 + 0.00000000000 0.98040470167 + Imag part: + 0.00000000000 0.00000000000 + 0.00000000000 0.00000000000 + *********************************************** + ID 0202010100-obs Initial local properties + *********************************************** + + ID 0202010100-obs Local hamiltonian: + Real part: + 0.84133518347 -0.00000000049 -0.00246155073 -0.00000000033 -0.00615860092 0.00000000000 -0.00000267724 -0.00000000000 0.00000839701 -0.00000000000 + -0.00000000049 0.83599759044 -0.00000000058 -0.00077941351 0.00000000034 0.00779750161 0.00000000000 0.00000200102 -0.00000000000 0.00000843455 + -0.00246155073 -0.00000000058 0.82571529469 0.00000000053 -0.00245733807 0.00000000000 0.00955368912 -0.00000000000 0.00000196366 -0.00000000000 + -0.00000000033 -0.00077941351 0.00000000053 0.82821650613 0.00000000050 -0.00000075672 -0.00000000000 0.00955366079 -0.00000000000 -0.00000265053 + -0.00615860092 0.00000000034 -0.00245733807 0.00000000050 0.82574669123 -0.00000000000 -0.00000078495 0.00000000000 0.00779753694 0.00000000000 + 0.00000000000 0.00779750161 0.00000000000 -0.00000075672 -0.00000000000 0.81410178232 -0.00000000041 -0.00119894455 0.00000000004 -0.00167183966 + -0.00000267724 0.00000000000 0.00955368912 -0.00000000000 -0.00000078495 -0.00000000041 0.81428866381 -0.00000000028 -0.00151889402 -0.00000000003 + -0.00000000000 0.00000200102 -0.00000000000 0.00955366079 0.00000000000 -0.00119894455 -0.00000000028 0.81623125539 0.00000000023 -0.00120311226 + 0.00000839701 -0.00000000000 0.00000196366 -0.00000000000 0.00779753694 0.00000000004 -0.00151889402 0.00000000023 0.82208759103 0.00000000042 + -0.00000000000 0.00000843455 -0.00000000000 -0.00000265053 0.00000000000 -0.00167183966 -0.00000000003 -0.00120311226 0.00000000042 0.82972590044 + Imag part: + 0.00000000000 -0.00396405182 -0.00000000027 0.00193333618 -0.00000000039 0.00000090398 -0.00000000000 0.00000171869 -0.00000000000 -0.00000000123 + 0.00396405182 0.00000000000 0.00497375852 -0.00000000089 -0.00193333621 0.00000000000 -0.00000416428 -0.00000000000 -0.00000005104 -0.00000000000 + 0.00000000027 -0.00497375852 0.00000000000 -0.00497643652 -0.00000000024 0.00000203177 -0.00000000000 -0.00000002904 -0.00000000000 -0.00000166969 + -0.00193333618 0.00000000089 0.00497643652 0.00000000000 0.00396497693 -0.00000000000 0.00000003599 0.00000000000 0.00000421364 -0.00000000000 + 0.00000000039 0.00193333621 0.00000000024 -0.00396497693 0.00000000000 0.00000004532 0.00000000000 -0.00000207539 0.00000000000 -0.00000092431 + -0.00000090398 -0.00000000000 -0.00000203177 0.00000000000 -0.00000004532 0.00000000000 -0.00254458809 -0.00000000028 0.00082026724 -0.00000000037 + 0.00000000000 0.00000416428 0.00000000000 -0.00000003599 -0.00000000000 0.00254458809 0.00000000000 -0.00006261032 0.00000000031 -0.00082020712 + -0.00000171869 0.00000000000 0.00000002904 -0.00000000000 0.00000207539 0.00000000028 0.00006261032 0.00000000000 0.00006531562 -0.00000000025 + 0.00000000000 0.00000005104 0.00000000000 -0.00000421364 -0.00000000000 -0.00082026724 -0.00000000031 -0.00006531562 0.00000000000 0.00254364139 + 0.00000000123 0.00000000000 0.00000166969 0.00000000000 0.00000092431 0.00000000037 0.00082020712 0.00000000025 -0.00254364139 0.00000000000 + + ID 0202010100-obs Local overlap matrix before normalization 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0.00692165831 0.00000000000 + -0.00000000000 0.00692167373 0.00000000000 2.27242247568 -0.00000000045 -0.00391389146 + 0.00000138916 -0.00000000000 0.00692165831 -0.00000000045 2.27334943036 0.00000000072 + -0.00000000000 0.00000137371 0.00000000000 -0.00391389146 0.00000000072 2.28219390864 + Imag part: + 0.00000000000 -0.00001833921 0.00000000191 -0.00000059433 -0.00000000000 0.00000000063 + 0.00001833921 0.00000000000 0.00001918151 0.00000000000 0.00000000774 0.00000000000 + -0.00000000191 -0.00001918151 0.00000000000 0.00000000721 0.00000000000 0.00000060198 + 0.00000059433 -0.00000000000 -0.00000000721 0.00000000000 -0.00001326695 0.00000000120 + 0.00000000000 -0.00000000774 -0.00000000000 0.00001326695 0.00000000000 0.00001241742 + -0.00000000063 -0.00000000000 -0.00000060198 -0.00000000120 -0.00001241742 0.00000000000 + + ID 0801010100-obs Local overlap matrix before normalization (close to 1) + Real part: + 0.89094053497 0.00000000000 -0.00013413511 0.00000000000 0.00000000000 0.00000000000 + 0.00000000000 0.89080640041 0.00000000000 0.00000000000 0.00000000000 0.00000000000 + -0.00013413511 0.00000000000 0.89094053497 0.00000000000 0.00000000000 0.00000000000 + 0.00000000000 0.00000000000 0.00000000000 0.88922631787 -0.00000000000 -0.00013474004 + 0.00000000000 0.00000000000 0.00000000000 -0.00000000000 0.88909157889 -0.00000000000 + 0.00000000000 0.00000000000 0.00000000000 -0.00013474004 -0.00000000000 0.88922631787 + Imag part: + 0.00000000000 0.00000000002 -0.00000000000 0.00000000000 0.00000000000 0.00000000000 + -0.00000000002 0.00000000000 -0.00000000002 0.00000000000 0.00000000000 0.00000000000 + 0.00000000000 0.00000000002 0.00000000000 0.00000000000 0.00000000000 0.00000000000 + 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00000000020 0.00000000000 + 0.00000000000 0.00000000000 0.00000000000 0.00000000020 0.00000000000 0.00000000020 + 0.00000000000 0.00000000000 0.00000000000 -0.00000000000 -0.00000000020 0.00000000000 + *********************************************** + ID 0800010100-obs Initial local properties + *********************************************** + + ID 0800010100-obs Local hamiltonian: + Real part: + 1.32692403202 -0.00000000000 + -0.00000000000 1.33708019506 + Imag part: + 0.00000000000 0.00000000140 + -0.00000000140 0.00000000000 + + ID 0800010100-obs Local overlap matrix before normalization (close to 1) + Real part: + 0.91914066240 0.00000000000 + 0.00000000000 0.91840833584 + Imag part: + 0.00000000000 0.00000000000 + 0.00000000000 0.00000000000 + *********************************************** + ID 0901010100-obs Initial local properties + *********************************************** + + ID 0901010100-obs Local hamiltonian: + Real part: + 2.26342735049 0.00000000051 0.00281643205 -0.00000000000 -0.00000192389 -0.00000000000 + 0.00000000051 2.26132022737 -0.00000000052 0.00690299127 -0.00000000000 -0.00000188949 + 0.00281643205 -0.00000000052 2.25364453294 0.00000000000 0.00690302567 -0.00000000000 + -0.00000000000 0.00690299127 0.00000000000 2.26038646259 0.00000000054 0.00464942752 + -0.00000192389 -0.00000000000 0.00690302567 0.00000000054 2.26987363663 -0.00000000056 + -0.00000000000 -0.00000188949 -0.00000000000 0.00464942752 -0.00000000056 2.27013372730 + Imag part: + 0.00000000000 -0.00002011198 0.00000000195 -0.00000000000 -0.00000000000 0.00000000000 + 0.00002011198 0.00000000000 0.00002011190 -0.00000000000 -0.00000000000 -0.00000000000 + -0.00000000195 -0.00002011190 0.00000000000 0.00000000000 0.00000000000 0.00000000000 + 0.00000000000 0.00000000000 -0.00000000000 0.00000000000 -0.00002205980 0.00000000041 + 0.00000000000 0.00000000000 -0.00000000000 0.00002205980 0.00000000000 0.00002205972 + -0.00000000000 0.00000000000 -0.00000000000 -0.00000000041 -0.00002205972 0.00000000000 + + ID 0901010100-obs Local overlap matrix before normalization (close to 1) + Real part: + 0.89027353727 0.00000000000 0.00007896666 0.00000000000 0.00000000000 0.00000000000 + 0.00000000000 0.89035250401 -0.00000000000 0.00000000000 0.00000000000 0.00000000000 + 0.00007896666 -0.00000000000 0.89027353727 0.00000000000 0.00000000000 0.00000000000 + 0.00000000000 0.00000000000 0.00000000000 0.88845789753 0.00000000000 0.00007950295 + 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.88853740007 -0.00000000000 + 0.00000000000 0.00000000000 0.00000000000 0.00007950295 -0.00000000000 0.88845789753 + Imag part: + 0.00000000000 -0.00000000001 0.00000000000 0.00000000000 0.00000000000 0.00000000000 + 0.00000000001 0.00000000000 0.00000000001 0.00000000000 0.00000000000 0.00000000000 + -0.00000000000 -0.00000000001 0.00000000000 0.00000000000 0.00000000000 0.00000000000 + 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00000000018 -0.00000000000 + 0.00000000000 0.00000000000 0.00000000000 0.00000000018 0.00000000000 0.00000000018 + 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00000000018 0.00000000000 + *********************************************** + ID 0900010100-obs Initial local properties + *********************************************** + + ID 0900010100-obs Local hamiltonian: + Real part: + 1.31937635504 -0.00000000000 + -0.00000000000 1.32830760104 + Imag part: + 0.00000000000 0.00000000000 + -0.00000000000 0.00000000000 + + ID 0900010100-obs Local overlap matrix before normalization (close to 1) + Real part: + 0.91865498634 0.00000000000 + 0.00000000000 0.91793008604 + Imag part: + 0.00000000000 0.00000000000 + 0.00000000000 0.00000000000 + + Warning : Could not find the sig file! + + + ############### Iteration nr. 1 ############## + + cycle: The chemical potential is taken from the LDA calculation. + Griffin: The local dmtx is projected from the global dmtx + ***************** Green's function summary **************** + It : 1, mu = 0.898348921397 + Total occupation = 110.999999999989 + Sigdiff = 0.000000000000 + *********************************************************** + + *********************************************** + Local properties + *********************************************** + + ID 0102010100-obs Local dmtx: rho + Real: + 0.80798823 0.00000000 -0.00743342 -0.00000000 0.02401374 0.00000000 0.00010952 0.00000000 -0.00028446 0.00000000 + 0.00000000 0.79316564 -0.00000000 0.00845848 0.00000000 -0.00579494 -0.00000000 -0.00004814 0.00000000 -0.00037344 + -0.00743342 -0.00000000 0.81937808 0.00000000 -0.00751429 0.00000000 -0.00755597 -0.00000000 -0.00003399 -0.00000000 + -0.00000000 0.00845848 0.00000000 0.79984107 -0.00000000 -0.00040443 -0.00000000 -0.00760559 0.00000000 0.00020382 + 0.02401374 0.00000000 -0.00751429 -0.00000000 0.82148591 0.00000000 -0.00023002 0.00000000 -0.00559655 -0.00000000 + 0.00000000 -0.00579494 0.00000000 -0.00040443 0.00000000 0.84750196 0.00000000 -0.01455615 0.00000000 0.00143574 + 0.00010952 -0.00000000 -0.00755597 -0.00000000 -0.00023002 0.00000000 0.83891572 -0.00000000 0.01228123 -0.00000000 + 0.00000000 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0.00000000 0.00730230 -0.00000000 -0.00700604 -0.00000000 + -0.00000000 -0.00040863 0.00000000 -0.00014817 0.00000000 -0.00730230 -0.00000000 -0.01938107 -0.00000001 0.00696580 + -0.00001997 0.00000000 0.00016973 -0.00000000 -0.00000454 0.00000000 0.01938107 0.00000000 0.01981467 -0.00000000 + 0.00000000 0.00012312 0.00000000 0.00019931 -0.00000000 0.00700604 0.00000001 -0.01981467 -0.00000000 -0.00792912 + -0.00001517 0.00000000 -0.00003659 0.00000000 0.00023911 0.00000000 -0.00696580 0.00000000 0.00792912 -0.00000000 + + ID:0102010100-o Occupation: 8.235952E+00 + ID:0102010100-o Energy [Tr(HG)]: 6.795966E+00 + Cartesian Spin axis + ID:0102010100-o Spin moment [Sx] (mu_B): 1.524110E-01 -3.405743E-10 + ID:0102010100-o Spin moment [Sy] (mu_B): -9.542870E-06 -9.542870E-06 + ID:0102010100-o Spin moment [Sz] (mu_B): 3.405743E-10 1.524110E-01 + ID:0102010100-o Total Spin moment [S] (mu_B): 1.524110E-01 1.524110E-01 + ID:0102010100-o Orbital moment [Lx] (mu_B): 7.452304E-03 2.979691E-10 + ID:0102010100-o Orbital moment [Ly] (mu_B): 9.811214E-04 9.811214E-04 + ID:0102010100-o Orbital moment [Lz] (mu_B): -2.979691E-10 7.452304E-03 + ID:0102010100-o Total Orbital moment [L] (mu_B): 7.516610E-03 7.516610E-03 + ID:0102010100-o Total moment [Jx=Lx+Sx] (mu_B): 1.598633E-01 -4.260519E-11 + ID:0102010100-o Total moment [Jy=Ly+Sy] (mu_B): 9.715785E-04 9.715785E-04 + ID:0102010100-o Total moment [Jz=Lz+Sz] (mu_B): 4.260520E-11 1.598633E-01 + ID:0102010100-o Total moment [J=L+S] (mu_B): 1.598663E-01 1.598663E-01 + ID:0102010100-o Direction of S (Cartesian): 1.00000000 -0.00006261 0.00000000 + ID:0102010100-o Direction of L (Cartesian): 0.99144474 0.13052711 -0.00000004 + ID:0102010100-o Direction of J (Cartesian): 0.99998153 0.00607745 0.00000000 + ID:0102010100-o Angle between L and S vec (deg): 7.50364040 + + + ID 0101010100-obs Local dmtx: rho + Real: + 0.05550618 0.00000000 0.00282727 0.00000000 0.00000256 -0.00000000 + 0.00000000 0.05949651 -0.00000000 -0.00127273 0.00000000 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ID:0101010100-o Spin moment [Sz] (mu_B): -1.994119E-11 -9.843529E-03 + ID:0101010100-o Total Spin moment [S] (mu_B): 9.843530E-03 9.843530E-03 + ID:0101010100-o Orbital moment [Lx] (mu_B): 2.356111E-04 -3.396768E-11 + ID:0101010100-o Orbital moment [Ly] (mu_B): -1.409551E-04 -1.409551E-04 + ID:0101010100-o Orbital moment [Lz] (mu_B): 3.396768E-11 2.356111E-04 + ID:0101010100-o Total Orbital moment [L] (mu_B): 2.745558E-04 2.745558E-04 + ID:0101010100-o Total moment [Jx=Lx+Sx] (mu_B): -9.607918E-03 -1.402649E-11 + ID:0101010100-o Total moment [Jy=Ly+Sy] (mu_B): -1.373552E-04 -1.373552E-04 + ID:0101010100-o Total moment [Jz=Lz+Sz] (mu_B): 1.402649E-11 -9.607918E-03 + ID:0101010100-o Total moment [J=L+S] (mu_B): 9.608900E-03 9.608900E-03 + ID:0101010100-o Direction of S (Cartesian): -0.99999993 0.00036571 -0.00000000 + ID:0101010100-o Direction of L (Cartesian): 0.85815357 -0.51339307 0.00000012 + ID:0101010100-o Direction of J (Cartesian): -0.99989783 -0.01429458 0.00000000 + ID:0101010100-o Angle between L and S vec (deg):149.13084771 + + + ID 0100010100-obs Local dmtx: rho + Real: + 0.14541405 -0.00000000 + -0.00000000 0.13687547 + Imag: + 0.00000000 0.00000042 + -0.00000042 0.00000000 + + ID:0100010100-o Occupation: 2.822895E-01 + ID:0100010100-o Energy [Tr(HG)]: 9.713881E-01 + Cartesian Spin axis + ID:0100010100-o Spin moment [Sx] (mu_B): -8.548484E-03 -2.031882E-11 + ID:0100010100-o Spin moment [Sy] (mu_B): 8.320998E-07 8.320998E-07 + ID:0100010100-o Spin moment [Sz] (mu_B): 2.031882E-11 -8.548484E-03 + ID:0100010100-o Total Spin moment [S] (mu_B): 8.548484E-03 8.548484E-03 + ID:0100010100-o Orbital moment [Lx] (mu_B): 0.000000E+00 0.000000E+00 + ID:0100010100-o Orbital moment [Ly] (mu_B): 0.000000E+00 0.000000E+00 + ID:0100010100-o Orbital moment [Lz] (mu_B): 0.000000E+00 0.000000E+00 + ID:0100010100-o Total Orbital moment [L] (mu_B): 0.000000E+00 0.000000E+00 + ID:0100010100-o Total moment [Jx=Lx+Sx] (mu_B): -8.548484E-03 -2.031882E-11 + ID:0100010100-o Total moment [Jy=Ly+Sy] (mu_B): 8.320998E-07 8.320998E-07 + ID:0100010100-o Total moment [Jz=Lz+Sz] (mu_B): 2.031882E-11 -8.548484E-03 + ID:0100010100-o Total moment [J=L+S] (mu_B): 8.548484E-03 8.548484E-03 + ID:0100010100-o Direction of S (Cartesian): -1.00000000 0.00009734 0.00000000 + ID:0100010100-o Direction of J (Cartesian): -1.00000000 0.00009734 0.00000000 + + + ID 0202010100-obs Local dmtx: rho + Real: + 0.80790601 -0.00000000 -0.00736939 0.00000000 0.02395754 -0.00000000 0.00011168 -0.00000000 -0.00028566 0.00000000 + -0.00000000 0.79304203 0.00000000 0.00852819 -0.00000000 -0.00579698 0.00000000 -0.00004471 -0.00000000 -0.00037699 + -0.00736939 0.00000000 0.81927202 -0.00000000 -0.00745266 0.00000000 -0.00755795 -0.00000000 -0.00003268 0.00000000 + 0.00000000 0.00852819 -0.00000000 0.79972543 0.00000000 -0.00040505 0.00000000 -0.00760933 0.00000000 0.00020495 + 0.02395754 -0.00000000 -0.00745266 0.00000000 0.82140712 0.00000000 -0.00022768 0.00000000 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moment [Sy] (mu_B): 6.122186E-06 6.122186E-06 + ID:0202010100-o Spin moment [Sz] (mu_B): 6.420223E-11 1.530957E-01 + ID:0202010100-o Total Spin moment [S] (mu_B): 1.530957E-01 1.530957E-01 + ID:0202010100-o Orbital moment [Lx] (mu_B): 7.480961E-03 -6.687809E-10 + ID:0202010100-o Orbital moment [Ly] (mu_B): -9.728452E-04 -9.728452E-04 + ID:0202010100-o Orbital moment [Lz] (mu_B): 6.687809E-10 7.480961E-03 + ID:0202010100-o Total Orbital moment [L] (mu_B): 7.543952E-03 7.543952E-03 + ID:0202010100-o Total moment [Jx=Lx+Sx] (mu_B): 1.605767E-01 -7.329831E-10 + ID:0202010100-o Total moment [Jy=Ly+Sy] (mu_B): -9.667230E-04 -9.667230E-04 + ID:0202010100-o Total moment [Jz=Lz+Sz] (mu_B): 7.329832E-10 1.605767E-01 + ID:0202010100-o Total moment [J=L+S] (mu_B): 1.605796E-01 1.605796E-01 + ID:0202010100-o Direction of S (Cartesian): 1.00000000 0.00003999 0.00000000 + ID:0202010100-o Direction of L (Cartesian): 0.99165019 -0.12895698 0.00000009 + ID:0202010100-o Direction of J (Cartesian): 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ID:0400010100-o Energy [Tr(HG)]: 5.779807E-01 + Cartesian Spin axis + ID:0400010100-o Spin moment [Sx] (mu_B): 9.120299E-03 1.181641E-12 + ID:0400010100-o Spin moment [Sy] (mu_B): 7.912382E-07 7.912382E-07 + ID:0400010100-o Spin moment [Sz] (mu_B): -1.181640E-12 9.120299E-03 + ID:0400010100-o Total Spin moment [S] (mu_B): 9.120299E-03 9.120299E-03 + ID:0400010100-o Orbital moment [Lx] (mu_B): 0.000000E+00 0.000000E+00 + ID:0400010100-o Orbital moment [Ly] (mu_B): 0.000000E+00 0.000000E+00 + ID:0400010100-o Orbital moment [Lz] (mu_B): 0.000000E+00 0.000000E+00 + ID:0400010100-o Total Orbital moment [L] (mu_B): 0.000000E+00 0.000000E+00 + ID:0400010100-o Total moment [Jx=Lx+Sx] (mu_B): 9.120299E-03 1.181641E-12 + ID:0400010100-o Total moment [Jy=Ly+Sy] (mu_B): 7.912382E-07 7.912382E-07 + ID:0400010100-o Total moment [Jz=Lz+Sz] (mu_B): -1.181640E-12 9.120299E-03 + ID:0400010100-o Total moment [J=L+S] (mu_B): 9.120299E-03 9.120299E-03 + ID:0400010100-o Direction of S (Cartesian): 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-0.00082522 -0.00000000 -0.00745631 0.00000000 -0.01512702 0.00000001 0.65299065 -0.00000001 -0.01510070 + -0.00122382 -0.00000000 -0.00097963 -0.00000000 -0.00468018 -0.00000000 0.02912638 -0.00000001 0.57757399 0.00000000 + 0.00000000 -0.00323419 0.00000000 0.00074765 -0.00000000 0.07114615 0.00000001 -0.01510070 0.00000000 0.61167902 + Imag: + -0.00000000 -0.00279571 -0.00000001 -0.00044250 0.00000000 0.00029948 0.00000000 -0.00026368 -0.00000000 -0.00059434 + 0.00279571 0.00000000 0.02434881 -0.00000001 0.00024912 -0.00000000 0.00019056 0.00000000 0.00070624 0.00000000 + 0.00000001 -0.02434881 0.00000000 -0.02379939 -0.00000001 -0.00048677 -0.00000000 0.00105805 0.00000000 -0.00004208 + 0.00044250 0.00000001 0.02379939 0.00000000 0.00299829 -0.00000000 -0.00075785 0.00000000 -0.00125307 0.00000000 + -0.00000000 -0.00024912 0.00000001 -0.00299829 0.00000000 -0.00042913 -0.00000000 0.00045927 -0.00000000 -0.00030057 + -0.00029948 0.00000000 0.00048677 0.00000000 0.00042913 0.00000000 0.00556400 0.00000000 0.00170237 -0.00000000 + -0.00000000 -0.00019056 0.00000000 0.00075785 0.00000000 -0.00556400 -0.00000000 -0.02121110 0.00000001 -0.00240613 + 0.00026368 -0.00000000 -0.00105805 -0.00000000 -0.00045927 -0.00000000 0.02121110 -0.00000000 0.02117614 0.00000000 + 0.00000000 -0.00070624 -0.00000000 0.00125307 0.00000000 -0.00170237 -0.00000001 -0.02117614 -0.00000000 -0.00592838 + 0.00059434 -0.00000000 0.00004208 -0.00000000 0.00030057 0.00000000 0.00240613 -0.00000000 0.00592838 -0.00000000 + + ID:0502010100-o Occupation: 3.879283E+00 + ID:0502010100-o Energy [Tr(HG)]: 4.101609E+00 + Cartesian Spin axis + ID:0502010100-o Spin moment [Sx] (mu_B): 2.218026E+00 -1.740224E-09 + ID:0502010100-o Spin moment [Sy] (mu_B): -1.111634E-05 -1.111634E-05 + ID:0502010100-o Spin moment [Sz] (mu_B): 1.740224E-09 2.218026E+00 + ID:0502010100-o Total Spin moment [S] (mu_B): 2.218026E+00 2.218026E+00 + ID:0502010100-o Orbital moment [Lx] (mu_B): -1.258289E-02 -1.851234E-10 + ID:0502010100-o Orbital moment [Ly] (mu_B): 9.365961E-04 9.365961E-04 + ID:0502010100-o Orbital moment [Lz] (mu_B): 1.851233E-10 -1.258289E-02 + ID:0502010100-o Total Orbital moment [L] (mu_B): 1.261770E-02 1.261770E-02 + ID:0502010100-o Total moment [Jx=Lx+Sx] (mu_B): 2.205443E+00 -1.925347E-09 + ID:0502010100-o Total moment [Jy=Ly+Sy] (mu_B): 9.254798E-04 9.254798E-04 + ID:0502010100-o Total moment [Jz=Lz+Sz] (mu_B): 1.925347E-09 2.205443E+00 + ID:0502010100-o Total moment [J=L+S] (mu_B): 2.205444E+00 2.205444E+00 + ID:0502010100-o Direction of S (Cartesian): 1.00000000 -0.00000501 0.00000000 + ID:0502010100-o Direction of L (Cartesian): -0.99724124 0.07422876 0.00000001 + ID:0502010100-o Direction of J (Cartesian): 0.99999991 0.00041963 0.00000000 + ID:0502010100-o Angle between L and S vec (deg):175.74337698 + + + ID 0501010100-obs Local dmtx: rho + Real: + 0.02142397 -0.00000000 -0.00014993 0.00000000 -0.00000383 0.00000000 + -0.00000000 0.02288225 0.00000000 -0.00052559 -0.00000000 0.00000172 + -0.00014993 0.00000000 0.02211274 -0.00000000 -0.00053208 -0.00000000 + 0.00000000 -0.00052559 -0.00000000 0.02490660 0.00000000 -0.00060780 + -0.00000383 -0.00000000 -0.00053208 0.00000000 0.02550180 -0.00000000 + 0.00000000 0.00000172 -0.00000000 -0.00060780 -0.00000000 0.02413024 + Imag: + -0.00000000 0.00077421 -0.00000000 -0.00000201 0.00000000 0.00000130 + -0.00077421 0.00000000 -0.00077476 0.00000000 -0.00000708 -0.00000000 + 0.00000000 0.00077476 0.00000000 0.00000613 -0.00000000 0.00000886 + 0.00000201 -0.00000000 -0.00000613 0.00000000 0.00097818 0.00000000 + -0.00000000 0.00000708 0.00000000 -0.00097818 0.00000000 -0.00097007 + -0.00000130 0.00000000 -0.00000886 -0.00000000 0.00097007 -0.00000000 + + ID:0501010100-o Occupation: 1.409576E-01 + ID:0501010100-o Energy [Tr(HG)]: 8.233542E-01 + Cartesian Spin axis + ID:0501010100-o Spin moment [Sx] (mu_B): 8.129102E-03 3.366882E-12 + ID:0501010100-o Spin moment [Sy] (mu_B): -4.665566E-07 -4.665566E-07 + ID:0501010100-o Spin moment [Sz] (mu_B): -3.366881E-12 8.129102E-03 + ID:0501010100-o Total Spin moment [S] (mu_B): 8.129102E-03 8.129102E-03 + ID:0501010100-o Orbital moment [Lx] (mu_B): -8.759417E-05 -6.145208E-12 + ID:0501010100-o Orbital moment [Ly] (mu_B): 1.069808E-05 1.069808E-05 + ID:0501010100-o Orbital moment [Lz] (mu_B): 6.145208E-12 -8.759417E-05 + ID:0501010100-o Total Orbital moment [L] (mu_B): 8.824504E-05 8.824504E-05 + ID:0501010100-o Total moment [Jx=Lx+Sx] (mu_B): 8.041507E-03 -2.778326E-12 + ID:0501010100-o Total moment [Jy=Ly+Sy] (mu_B): 1.023152E-05 1.023152E-05 + ID:0501010100-o Total moment [Jz=Lz+Sz] (mu_B): 2.778326E-12 8.041507E-03 + ID:0501010100-o Total moment [J=L+S] (mu_B): 8.041514E-03 8.041514E-03 + ID:0501010100-o Direction of S (Cartesian): 1.00000000 -0.00005739 -0.00000000 + ID:0501010100-o Direction of L (Cartesian): -0.99262426 0.12123150 0.00000007 + ID:0501010100-o Direction of J (Cartesian): 0.99999919 0.00127234 0.00000000 + ID:0501010100-o Angle between L and S vec (deg):173.04010732 + + + ID 0500010100-obs Local dmtx: rho + Real: + 0.05659484 -0.00000000 + -0.00000000 0.06569762 + Imag: + 0.00000000 -0.00000058 + 0.00000058 -0.00000000 + + ID:0500010100-o Occupation: 1.222925E-01 + ID:0500010100-o Energy [Tr(HG)]: 5.779255E-01 + Cartesian Spin axis + ID:0500010100-o Spin moment [Sx] (mu_B): 9.113343E-03 -4.242749E-12 + ID:0500010100-o Spin moment [Sy] (mu_B): -1.159173E-06 -1.159173E-06 + ID:0500010100-o Spin moment [Sz] (mu_B): 4.242750E-12 9.113343E-03 + ID:0500010100-o Total Spin moment [S] (mu_B): 9.113343E-03 9.113343E-03 + ID:0500010100-o Orbital moment [Lx] (mu_B): 0.000000E+00 0.000000E+00 + ID:0500010100-o Orbital moment [Ly] (mu_B): 0.000000E+00 0.000000E+00 + ID:0500010100-o Orbital moment [Lz] (mu_B): 0.000000E+00 0.000000E+00 + ID:0500010100-o Total Orbital moment [L] (mu_B): 0.000000E+00 0.000000E+00 + ID:0500010100-o Total moment [Jx=Lx+Sx] (mu_B): 9.113343E-03 -4.242749E-12 + ID:0500010100-o Total moment [Jy=Ly+Sy] (mu_B): -1.159173E-06 -1.159173E-06 + ID:0500010100-o Total moment [Jz=Lz+Sz] (mu_B): 4.242750E-12 9.113343E-03 + ID:0500010100-o Total moment [J=L+S] (mu_B): 9.113343E-03 9.113343E-03 + ID:0500010100-o Direction of S (Cartesian): 0.99999999 -0.00012720 0.00000000 + ID:0500010100-o Direction of J (Cartesian): 0.99999999 -0.00012720 0.00000000 + + + ID 0602010100-obs Local dmtx: rho + Real: + 0.16885424 0.00000000 0.02728248 -0.00000000 -0.00860828 0.00000000 0.00127265 -0.00000000 -0.00287278 -0.00000000 + 0.00000000 0.15798673 -0.00000000 -0.02669235 0.00000000 -0.00496603 -0.00000000 0.00051523 -0.00000000 -0.00113165 + 0.02728248 -0.00000000 0.17080265 0.00000000 0.02703367 -0.00000000 -0.00697707 -0.00000000 -0.00167313 0.00000000 + -0.00000000 -0.02669235 0.00000000 0.16055509 -0.00000000 0.00032375 -0.00000000 -0.00891903 -0.00000000 0.00165778 + -0.00860828 0.00000000 0.02703367 -0.00000000 0.17349273 -0.00000000 -0.00124528 -0.00000000 -0.00551103 -0.00000000 + 0.00000000 -0.00496603 -0.00000000 0.00032375 -0.00000000 0.61302610 -0.00000000 -0.03718951 0.00000001 0.05535393 + 0.00127265 -0.00000000 -0.00697707 -0.00000000 -0.00124528 -0.00000000 0.60539944 -0.00000000 0.05863599 -0.00000001 + -0.00000000 0.00051523 -0.00000000 -0.00891903 -0.00000000 -0.03718951 -0.00000000 0.62626434 0.00000000 -0.03493994 + -0.00287278 -0.00000000 -0.00167313 -0.00000000 -0.00551103 0.00000001 0.05863599 0.00000000 0.59999158 0.00000000 + -0.00000000 -0.00113165 0.00000000 0.00165778 -0.00000000 0.05535393 -0.00000001 -0.03493994 0.00000000 0.60269004 + Imag: + 0.00000000 0.00012777 -0.00000000 0.00002422 -0.00000000 0.00000324 -0.00000000 0.00000094 0.00000000 0.00000518 + -0.00012777 -0.00000000 0.00061211 -0.00000000 -0.00002639 0.00000000 0.00000224 -0.00000000 -0.00000148 0.00000000 + 0.00000000 -0.00061211 0.00000000 -0.00061620 -0.00000001 0.00000101 -0.00000000 0.00000901 0.00000000 -0.00000174 + -0.00002422 0.00000000 0.00061620 0.00000000 -0.00012357 -0.00000000 0.00000146 0.00000000 -0.00000363 -0.00000000 + 0.00000000 0.00002639 0.00000001 0.00012357 0.00000000 0.00000157 -0.00000000 0.00000460 -0.00000000 0.00000246 + -0.00000324 -0.00000000 -0.00000101 0.00000000 -0.00000157 -0.00000000 -0.00011006 0.00000001 0.00005084 -0.00000001 + 0.00000000 -0.00000224 0.00000000 -0.00000146 0.00000000 0.00011006 -0.00000000 0.00043164 -0.00000000 -0.00005743 + -0.00000094 0.00000000 -0.00000901 -0.00000000 -0.00000460 -0.00000001 -0.00043164 0.00000000 -0.00043504 0.00000001 + -0.00000000 0.00000148 -0.00000000 0.00000363 0.00000000 -0.00005084 0.00000000 0.00043504 0.00000000 0.00010456 + -0.00000518 -0.00000000 0.00000174 0.00000000 -0.00000246 0.00000001 0.00005743 -0.00000001 -0.00010456 0.00000000 + + ID:0602010100-o Occupation: 3.879063E+00 + ID:0602010100-o Energy [Tr(HG)]: 4.101651E+00 + Cartesian Spin axis + ID:0602010100-o Spin moment [Sx] (mu_B): 2.218249E+00 -1.329949E-09 + ID:0602010100-o Spin moment [Sy] (mu_B): 2.667171E-05 2.667171E-05 + ID:0602010100-o Spin moment [Sz] (mu_B): 1.329950E-09 2.218249E+00 + ID:0602010100-o Total Spin moment [S] (mu_B): 2.218249E+00 2.218249E+00 + ID:0602010100-o Orbital moment [Lx] (mu_B): -1.423466E-02 -2.274485E-09 + ID:0602010100-o Orbital moment [Ly] (mu_B): -2.095933E-05 -2.095933E-05 + ID:0602010100-o Orbital moment [Lz] (mu_B): 2.274485E-09 -1.423466E-02 + ID:0602010100-o Total Orbital moment [L] (mu_B): 1.423467E-02 1.423467E-02 + ID:0602010100-o Total moment [Jx=Lx+Sx] (mu_B): 2.204015E+00 -3.604434E-09 + ID:0602010100-o Total moment [Jy=Ly+Sy] (mu_B): 5.712389E-06 5.712389E-06 + ID:0602010100-o Total moment [Jz=Lz+Sz] (mu_B): 3.604435E-09 2.204015E+00 + ID:0602010100-o Total moment [J=L+S] (mu_B): 2.204015E+00 2.204015E+00 + ID:0602010100-o Direction of S (Cartesian): 1.00000000 0.00001202 0.00000000 + ID:0602010100-o Direction of L (Cartesian): -0.99999892 -0.00147241 0.00000016 + ID:0602010100-o Direction of J (Cartesian): 1.00000000 0.00000259 0.00000000 + ID:0602010100-o Angle between L and S vec (deg):179.91632580 + + + ID 0601010100-obs Local dmtx: rho + Real: + 0.02235487 0.00000000 0.00078301 -0.00000000 -0.00000475 -0.00000000 + 0.00000000 0.02104358 -0.00000000 -0.00053054 0.00000000 -0.00001020 + 0.00078301 -0.00000000 0.02304429 0.00000000 -0.00051395 0.00000000 + -0.00000000 -0.00053054 0.00000000 0.02609607 0.00000000 0.00057410 + -0.00000475 0.00000000 -0.00051395 0.00000000 0.02314607 -0.00000000 + -0.00000000 -0.00001020 0.00000000 0.00057410 -0.00000000 0.02530036 + Imag: + 0.00000000 0.00002800 -0.00000000 -0.00000016 -0.00000000 0.00000000 + -0.00002800 0.00000000 -0.00002824 -0.00000000 0.00000009 -0.00000000 + 0.00000000 0.00002824 0.00000000 -0.00000011 -0.00000000 0.00000017 + 0.00000016 0.00000000 0.00000011 0.00000000 0.00001383 0.00000000 + 0.00000000 -0.00000009 0.00000000 -0.00001383 0.00000000 -0.00001363 + -0.00000000 0.00000000 -0.00000017 -0.00000000 0.00001363 -0.00000000 + + ID:0601010100-o Occupation: 1.409852E-01 + ID:0601010100-o Energy [Tr(HG)]: 8.235283E-01 + Cartesian Spin axis + ID:0601010100-o Spin moment [Sx] (mu_B): 8.109159E-03 8.943751E-12 + ID:0601010100-o Spin moment [Sy] (mu_B): 2.167953E-07 2.167953E-07 + ID:0601010100-o Spin moment [Sz] (mu_B): -8.943751E-12 8.109159E-03 + ID:0601010100-o Total Spin moment [S] (mu_B): 8.109159E-03 8.109159E-03 + ID:0601010100-o Orbital moment [Lx] (mu_B): -1.062806E-04 -2.272120E-11 + ID:0601010100-o Orbital moment [Ly] (mu_B): -4.640150E-08 -4.640150E-08 + ID:0601010100-o Orbital moment [Lz] (mu_B): 2.272120E-11 -1.062806E-04 + ID:0601010100-o Total Orbital moment [L] (mu_B): 1.062806E-04 1.062806E-04 + ID:0601010100-o Total moment [Jx=Lx+Sx] (mu_B): 8.002878E-03 -1.377745E-11 + ID:0601010100-o Total moment [Jy=Ly+Sy] (mu_B): 1.703938E-07 1.703938E-07 + ID:0601010100-o Total moment [Jz=Lz+Sz] (mu_B): 1.377745E-11 8.002878E-03 + ID:0601010100-o Total moment [J=L+S] (mu_B): 8.002878E-03 8.002878E-03 + ID:0601010100-o Direction of S (Cartesian): 1.00000000 0.00002673 -0.00000000 + ID:0601010100-o Direction of L (Cartesian): -0.99999990 -0.00043659 0.00000021 + ID:0601010100-o Direction of J (Cartesian): 1.00000000 0.00002129 0.00000000 + ID:0601010100-o Angle between L and S vec (deg):179.97651678 + + + ID 0600010100-obs Local dmtx: rho + Real: + 0.05659533 -0.00000000 + -0.00000000 0.06570729 + Imag: + -0.00000000 0.00000018 + -0.00000018 0.00000000 + + ID:0600010100-o Occupation: 1.223026E-01 + ID:0600010100-o Energy [Tr(HG)]: 5.779875E-01 + Cartesian Spin axis + ID:0600010100-o Spin moment [Sx] (mu_B): 9.122522E-03 -8.995879E-12 + ID:0600010100-o Spin moment [Sy] (mu_B): 3.675309E-07 3.675309E-07 + ID:0600010100-o Spin moment [Sz] (mu_B): 8.995880E-12 9.122522E-03 + ID:0600010100-o Total Spin moment [S] (mu_B): 9.122522E-03 9.122522E-03 + ID:0600010100-o Orbital moment [Lx] (mu_B): 0.000000E+00 0.000000E+00 + ID:0600010100-o Orbital moment [Ly] (mu_B): 0.000000E+00 0.000000E+00 + ID:0600010100-o Orbital moment [Lz] (mu_B): 0.000000E+00 0.000000E+00 + ID:0600010100-o Total Orbital moment [L] (mu_B): 0.000000E+00 0.000000E+00 + ID:0600010100-o Total moment [Jx=Lx+Sx] (mu_B): 9.122522E-03 -8.995879E-12 + ID:0600010100-o Total moment [Jy=Ly+Sy] (mu_B): 3.675309E-07 3.675309E-07 + ID:0600010100-o Total moment [Jz=Lz+Sz] (mu_B): 8.995880E-12 9.122522E-03 + ID:0600010100-o Total moment [J=L+S] (mu_B): 9.122522E-03 9.122522E-03 + ID:0600010100-o Direction of S (Cartesian): 1.00000000 0.00004029 0.00000000 + ID:0600010100-o Direction of J (Cartesian): 1.00000000 0.00004029 0.00000000 + + + ID 0701010100-obs Local dmtx: rho + Real: + 0.29080793 0.00000000 -0.00364315 0.00000000 0.00007427 0.00000000 + 0.00000000 0.28858269 -0.00000000 -0.00194668 -0.00000000 0.00015256 + -0.00364315 -0.00000000 0.29357846 -0.00000000 -0.00187137 0.00000000 + 0.00000000 -0.00194668 -0.00000000 0.26486117 -0.00000000 0.00105246 + 0.00007427 -0.00000000 -0.00187137 -0.00000000 0.26466222 -0.00000000 + 0.00000000 0.00015256 0.00000000 0.00105246 -0.00000000 0.26237956 + Imag: + -0.00000000 -0.00001244 0.00000000 -0.00008556 0.00000000 0.00007356 + 0.00001244 -0.00000000 -0.00004743 0.00000000 -0.00001472 0.00000000 + -0.00000000 0.00004743 0.00000000 0.00002592 0.00000000 -0.00003676 + 0.00008556 -0.00000000 -0.00002592 0.00000000 -0.00002330 0.00000000 + -0.00000000 0.00001472 -0.00000000 0.00002330 -0.00000000 -0.00006865 + -0.00007356 -0.00000000 0.00003676 -0.00000000 0.00006865 -0.00000000 + + ID:0701010100-o Occupation: 1.664872E+00 + ID:0701010100-o Energy [Tr(HG)]: 3.781477E+00 + Cartesian Spin axis + ID:0701010100-o Spin moment [Sx] (mu_B): -8.116013E-02 3.443979E-11 + ID:0701010100-o Spin moment [Sy] (mu_B): -2.743947E-04 -2.743947E-04 + ID:0701010100-o Spin moment [Sz] (mu_B): -3.443979E-11 -8.116013E-02 + ID:0701010100-o Total Spin moment [S] (mu_B): 8.116060E-02 8.116060E-02 + ID:0701010100-o Orbital moment [Lx] (mu_B): 2.889186E-04 -4.367410E-10 + ID:0701010100-o Orbital moment [Ly] (mu_B): -2.147106E-04 -2.147106E-04 + ID:0701010100-o Orbital moment [Lz] (mu_B): 4.367410E-10 2.889186E-04 + ID:0701010100-o Total Orbital moment [L] (mu_B): 3.599647E-04 3.599647E-04 + ID:0701010100-o Total moment [Jx=Lx+Sx] (mu_B): -8.087121E-02 -4.023012E-10 + ID:0701010100-o Total moment [Jy=Ly+Sy] (mu_B): -4.891053E-04 -4.891053E-04 + ID:0701010100-o Total moment [Jz=Lz+Sz] (mu_B): 4.023012E-10 -8.087121E-02 + ID:0701010100-o Total moment [J=L+S] (mu_B): 8.087269E-02 8.087269E-02 + ID:0701010100-o Direction of S (Cartesian): -0.99999428 -0.00338089 -0.00000000 + ID:0701010100-o Direction of L (Cartesian): 0.80263032 -0.59647680 0.00000121 + ID:0701010100-o Direction of J (Cartesian): -0.99998171 -0.00604784 0.00000000 + ID:0701010100-o Angle between L and S vec (deg):143.18830737 + + + ID 0700010100-obs Local dmtx: rho + Real: + 0.53554925 0.00000000 + 0.00000000 0.52240768 + Imag: + 0.00000000 -0.00000703 + 0.00000703 -0.00000000 + + ID:0700010100-o Occupation: 1.057957E+00 + ID:0700010100-o Energy [Tr(HG)]: 1.409134E+00 + Cartesian Spin axis + ID:0700010100-o Spin moment [Sx] (mu_B): -1.315681E-02 2.259805E-11 + ID:0700010100-o Spin moment [Sy] (mu_B): -1.408287E-05 -1.408287E-05 + ID:0700010100-o Spin moment [Sz] (mu_B): -2.259806E-11 -1.315681E-02 + ID:0700010100-o Total Spin moment [S] (mu_B): 1.315682E-02 1.315682E-02 + ID:0700010100-o Orbital moment [Lx] (mu_B): 0.000000E+00 0.000000E+00 + ID:0700010100-o Orbital moment [Ly] (mu_B): 0.000000E+00 0.000000E+00 + ID:0700010100-o Orbital moment [Lz] (mu_B): 0.000000E+00 0.000000E+00 + ID:0700010100-o Total Orbital moment [L] (mu_B): 0.000000E+00 0.000000E+00 + ID:0700010100-o Total moment [Jx=Lx+Sx] (mu_B): -1.315681E-02 2.259805E-11 + ID:0700010100-o Total moment [Jy=Ly+Sy] (mu_B): -1.408287E-05 -1.408287E-05 + ID:0700010100-o Total moment [Jz=Lz+Sz] (mu_B): -2.259806E-11 -1.315681E-02 + ID:0700010100-o Total moment [J=L+S] (mu_B): 1.315682E-02 1.315682E-02 + ID:0700010100-o Direction of S (Cartesian): -0.99999943 -0.00107039 -0.00000000 + ID:0700010100-o Direction of J (Cartesian): -0.99999943 -0.00107039 -0.00000000 + + + ID 0801010100-obs Local dmtx: rho + Real: + 0.29080988 -0.00000000 -0.00364112 -0.00000000 0.00007459 0.00000000 + -0.00000000 0.28857866 0.00000000 -0.00194693 -0.00000000 0.00015211 + -0.00364112 0.00000000 0.29358058 0.00000000 -0.00187107 0.00000000 + -0.00000000 -0.00194693 0.00000000 0.26484527 0.00000000 0.00103634 + 0.00007459 -0.00000000 -0.00187107 0.00000000 0.26469443 -0.00000000 + 0.00000000 0.00015211 0.00000000 0.00103634 -0.00000000 0.26236317 + Imag: + 0.00000000 0.00004727 0.00000000 0.00008496 0.00000000 -0.00007452 + -0.00004727 -0.00000000 0.00001110 0.00000000 0.00001546 -0.00000000 + -0.00000000 -0.00001110 -0.00000000 -0.00002569 0.00000000 0.00003664 + -0.00008496 -0.00000000 0.00002569 -0.00000000 0.00005037 0.00000000 + -0.00000000 -0.00001546 -0.00000000 -0.00005037 -0.00000000 0.00004119 + 0.00007452 0.00000000 -0.00003664 -0.00000000 -0.00004119 -0.00000000 + + ID:0801010100-o Occupation: 1.664872E+00 + ID:0801010100-o Energy [Tr(HG)]: 3.781477E+00 + Cartesian Spin axis + ID:0801010100-o Spin moment [Sx] (mu_B): -8.116026E-02 -5.130827E-11 + ID:0801010100-o Spin moment [Sy] (mu_B): 2.744199E-04 2.744199E-04 + ID:0801010100-o Spin moment [Sz] (mu_B): 5.130827E-11 -8.116026E-02 + ID:0801010100-o Total Spin moment [S] (mu_B): 8.116072E-02 8.116072E-02 + ID:0801010100-o Orbital moment [Lx] (mu_B): 2.886059E-04 4.922625E-10 + ID:0801010100-o Orbital moment [Ly] (mu_B): 2.120295E-04 2.120295E-04 + ID:0801010100-o Orbital moment [Lz] (mu_B): -4.922625E-10 2.886059E-04 + ID:0801010100-o Total Orbital moment [L] (mu_B): 3.581199E-04 3.581199E-04 + ID:0801010100-o Total moment [Jx=Lx+Sx] (mu_B): -8.087165E-02 4.409542E-10 + ID:0801010100-o Total moment [Jy=Ly+Sy] (mu_B): 4.864494E-04 4.864494E-04 + ID:0801010100-o Total moment [Jz=Lz+Sz] (mu_B): -4.409542E-10 -8.087165E-02 + ID:0801010100-o Total moment [J=L+S] (mu_B): 8.087311E-02 8.087311E-02 + ID:0801010100-o Direction of S (Cartesian): -0.99999428 0.00338119 0.00000000 + ID:0801010100-o Direction of L (Cartesian): 0.80589186 0.59206276 -0.00000137 + ID:0801010100-o Direction of J (Cartesian): -0.99998191 0.00601497 -0.00000001 + ID:0801010100-o Angle between L and S vec (deg):143.50274699 + + + ID 0800010100-obs Local dmtx: rho + Real: + 0.53554926 0.00000000 + 0.00000000 0.52240767 + Imag: + 0.00000000 0.00000703 + -0.00000703 0.00000000 + + ID:0800010100-o Occupation: 1.057957E+00 + ID:0800010100-o Energy [Tr(HG)]: 1.409134E+00 + Cartesian Spin axis + ID:0800010100-o Spin moment [Sx] (mu_B): -1.315683E-02 5.559989E-11 + ID:0800010100-o Spin moment [Sy] (mu_B): 1.406752E-05 1.406752E-05 + ID:0800010100-o Spin moment [Sz] (mu_B): -5.559989E-11 -1.315683E-02 + ID:0800010100-o Total Spin moment [S] (mu_B): 1.315683E-02 1.315683E-02 + ID:0800010100-o Orbital moment [Lx] (mu_B): 0.000000E+00 0.000000E+00 + ID:0800010100-o Orbital moment [Ly] (mu_B): 0.000000E+00 0.000000E+00 + ID:0800010100-o Orbital moment [Lz] (mu_B): 0.000000E+00 0.000000E+00 + ID:0800010100-o Total Orbital moment [L] (mu_B): 0.000000E+00 0.000000E+00 + ID:0800010100-o Total moment [Jx=Lx+Sx] (mu_B): -1.315683E-02 5.559989E-11 + ID:0800010100-o Total moment [Jy=Ly+Sy] (mu_B): 1.406752E-05 1.406752E-05 + ID:0800010100-o Total moment [Jz=Lz+Sz] (mu_B): -5.559989E-11 -1.315683E-02 + ID:0800010100-o Total moment [J=L+S] (mu_B): 1.315683E-02 1.315683E-02 + ID:0800010100-o Direction of S (Cartesian): -0.99999943 0.00106922 -0.00000000 + ID:0800010100-o Direction of J (Cartesian): -0.99999943 0.00106922 -0.00000000 + + + ID 0901010100-obs Local dmtx: rho + Real: + 0.28748711 0.00000000 0.00544487 -0.00000000 -0.00013032 -0.00000000 + 0.00000000 0.29408487 -0.00000000 -0.00176232 -0.00000000 -0.00030437 + 0.00544487 -0.00000000 0.28980391 -0.00000000 -0.00193609 0.00000000 + -0.00000000 -0.00176232 -0.00000000 0.26792345 0.00000000 -0.00047922 + -0.00013032 -0.00000000 -0.00193609 0.00000000 0.26619941 -0.00000000 + -0.00000000 -0.00030437 0.00000000 -0.00047922 -0.00000000 0.26541734 + Imag: + -0.00000000 -0.00000348 -0.00000000 -0.00000076 0.00000000 0.00000015 + 0.00000348 -0.00000000 0.00000277 0.00000000 0.00000040 0.00000000 + 0.00000000 -0.00000277 -0.00000000 -0.00000053 0.00000000 0.00000037 + 0.00000076 -0.00000000 0.00000053 0.00000000 0.00000551 0.00000000 + -0.00000000 -0.00000040 -0.00000000 -0.00000551 -0.00000000 -0.00000512 + -0.00000015 -0.00000000 -0.00000037 -0.00000000 0.00000512 -0.00000000 + + ID:0901010100-o Occupation: 1.670916E+00 + ID:0901010100-o Energy [Tr(HG)]: 3.781199E+00 + Cartesian Spin axis + ID:0901010100-o Spin moment [Sx] (mu_B): -7.191900E-02 -8.367324E-11 + ID:0901010100-o Spin moment [Sy] (mu_B): 1.813963E-08 1.813963E-08 + ID:0901010100-o Spin moment [Sz] (mu_B): 8.367323E-11 -7.191900E-02 + ID:0901010100-o Total Spin moment [S] (mu_B): 7.191900E-02 7.191900E-02 + ID:0901010100-o Orbital moment [Lx] (mu_B): -1.893169E-04 1.319015E-10 + ID:0901010100-o Orbital moment [Ly] (mu_B): -4.435843E-07 -4.435843E-07 + ID:0901010100-o Orbital moment [Lz] (mu_B): -1.319015E-10 -1.893169E-04 + ID:0901010100-o Total Orbital moment [L] (mu_B): 1.893174E-04 1.893174E-04 + ID:0901010100-o Total moment [Jx=Lx+Sx] (mu_B): -7.210832E-02 4.822823E-11 + ID:0901010100-o Total moment [Jy=Ly+Sy] (mu_B): -4.254447E-07 -4.254447E-07 + ID:0901010100-o Total moment [Jz=Lz+Sz] (mu_B): -4.822823E-11 -7.210832E-02 + ID:0901010100-o Total moment [J=L+S] (mu_B): 7.210832E-02 7.210832E-02 + ID:0901010100-o Direction of S (Cartesian): -1.00000000 0.00000025 0.00000000 + ID:0901010100-o Direction of L (Cartesian): -0.99999726 -0.00234307 -0.00000070 + ID:0901010100-o Direction of J (Cartesian): -1.00000000 -0.00000590 -0.00000000 + ID:0901010100-o Angle between L and S vec (deg): 0.13426270 + + + ID 0900010100-obs Local dmtx: rho + Real: + 0.53056185 0.00000000 + 0.00000000 0.52049419 + Imag: + -0.00000000 0.00000001 + -0.00000001 0.00000000 + + ID:0900010100-o Occupation: 1.051056E+00 + ID:0900010100-o Energy [Tr(HG)]: 1.391387E+00 + Cartesian Spin axis + ID:0900010100-o Spin moment [Sx] (mu_B): -1.007934E-02 7.597426E-12 + ID:0900010100-o Spin moment [Sy] (mu_B): 1.073115E-08 1.073115E-08 + ID:0900010100-o Spin moment [Sz] (mu_B): -7.597427E-12 -1.007934E-02 + ID:0900010100-o Total Spin moment [S] (mu_B): 1.007934E-02 1.007934E-02 + ID:0900010100-o Orbital moment [Lx] (mu_B): 0.000000E+00 0.000000E+00 + ID:0900010100-o Orbital moment [Ly] (mu_B): 0.000000E+00 0.000000E+00 + ID:0900010100-o Orbital moment [Lz] (mu_B): 0.000000E+00 0.000000E+00 + ID:0900010100-o Total Orbital moment [L] (mu_B): 0.000000E+00 0.000000E+00 + ID:0900010100-o Total moment [Jx=Lx+Sx] (mu_B): -1.007934E-02 7.597426E-12 + ID:0900010100-o Total moment [Jy=Ly+Sy] (mu_B): 1.073115E-08 1.073115E-08 + ID:0900010100-o Total moment [Jz=Lz+Sz] (mu_B): -7.597427E-12 -1.007934E-02 + ID:0900010100-o Total moment [J=L+S] (mu_B): 1.007934E-02 1.007934E-02 + ID:0900010100-o Direction of S (Cartesian): -1.00000000 0.00000106 -0.00000000 + ID:0900010100-o Direction of J (Cartesian): -1.00000000 0.00000106 -0.00000000 + + + *********************************************** + green_cycle: local problem for cluster 0900010100-obs + *********************************************** + No solver for cluster 0900010100-obs with solver index 0 + Its self-energy is unchanged (not even mixed). + + *********************************************** + green_cycle: local problem for cluster 0901010100-obs + *********************************************** + No solver for cluster 0901010100-obs with solver index 0 + Its self-energy is unchanged (not even mixed). + + *********************************************** + green_cycle: local problem for cluster 0800010100-obs + *********************************************** + No solver for cluster 0800010100-obs with solver index 0 + Its self-energy is unchanged (not even mixed). + + *********************************************** + green_cycle: local problem for cluster 0801010100-obs + *********************************************** + No solver for cluster 0801010100-obs with solver index 0 + Its self-energy is unchanged (not even mixed). + + *********************************************** + green_cycle: local problem for cluster 0700010100-obs + *********************************************** + No solver for cluster 0700010100-obs with solver index 0 + Its self-energy is unchanged (not even mixed). + + *********************************************** + green_cycle: local problem for cluster 0701010100-obs + *********************************************** + No solver for cluster 0701010100-obs with solver index 0 + Its self-energy is unchanged (not even mixed). + + *********************************************** + green_cycle: local problem for cluster 0600010100-obs + *********************************************** + No solver for cluster 0600010100-obs with solver index 0 + Its self-energy is unchanged (not even mixed). + + *********************************************** + green_cycle: local problem for cluster 0601010100-obs + *********************************************** + No solver for cluster 0601010100-obs with solver index 0 + Its self-energy is unchanged (not even mixed). + + *********************************************** + green_cycle: local problem for cluster 0602010100-obs + *********************************************** + No solver for cluster 0602010100-obs with solver index 0 + Its self-energy is unchanged (not even mixed). + + *********************************************** + green_cycle: local problem for cluster 0500010100-obs + *********************************************** + No solver for cluster 0500010100-obs with solver index 0 + Its self-energy is unchanged (not even mixed). + + *********************************************** + green_cycle: local problem for cluster 0501010100-obs + *********************************************** + No solver for cluster 0501010100-obs with solver index 0 + Its self-energy is unchanged (not even mixed). + + *********************************************** + green_cycle: local problem for cluster 0502010100-obs + *********************************************** + No solver for cluster 0502010100-obs with solver index 0 + Its self-energy is unchanged (not even mixed). + + *********************************************** + green_cycle: local problem for cluster 0400010100-obs + *********************************************** + No solver for cluster 0400010100-obs with solver index 0 + Its self-energy is unchanged (not even mixed). + + *********************************************** + green_cycle: local problem for cluster 0401010100-obs + *********************************************** + No solver for cluster 0401010100-obs with solver index 0 + Its self-energy is unchanged (not even mixed). + + *********************************************** + green_cycle: local problem for cluster 0402010100-obs + *********************************************** + No solver for cluster 0402010100-obs with solver index 0 + Its self-energy is unchanged (not even mixed). + + *********************************************** + green_cycle: local problem for cluster 0300010100-obs + *********************************************** + No solver for cluster 0300010100-obs with solver index 0 + Its self-energy is unchanged (not even mixed). + + *********************************************** + green_cycle: local problem for cluster 0301010100-obs + *********************************************** + No solver for cluster 0301010100-obs with solver index 0 + Its self-energy is unchanged (not even mixed). + + *********************************************** + green_cycle: local problem for cluster 0302010100-obs + *********************************************** + No solver for cluster 0302010100-obs with solver index 0 + Its self-energy is unchanged (not even mixed). + + *********************************************** + green_cycle: local problem for cluster 0200010100-obs + *********************************************** + No solver for cluster 0200010100-obs with solver index 0 + Its self-energy is unchanged (not even mixed). + + *********************************************** + green_cycle: local problem for cluster 0201010100-obs + *********************************************** + No solver for cluster 0201010100-obs with solver index 0 + Its self-energy is unchanged (not even mixed). + + *********************************************** + green_cycle: local problem for cluster 0202010100-obs + *********************************************** + No solver for cluster 0202010100-obs with solver index 0 + Its self-energy is unchanged (not even mixed). + + *********************************************** + green_cycle: local problem for cluster 0100010100-obs + *********************************************** + No solver for cluster 0100010100-obs with solver index 0 + Its self-energy is unchanged (not even mixed). + + *********************************************** + green_cycle: local problem for cluster 0101010100-obs + *********************************************** + No solver for cluster 0101010100-obs with solver index 0 + Its self-energy is unchanged (not even mixed). + + *********************************************** + green_cycle: local problem for cluster 0102010100-obs + *********************************************** + No solver for cluster 0102010100-obs with solver index 0 + Its self-energy is unchanged (not even mixed). + + ########### End of Iteration nr. 1 ########## + + + ############### Iteration nr. 2 ############## + + cycle: The chemical potential is taken from the LDA calculation. + Griffin: The local dmtx is projected from the global dmtx + ***************** Green's function summary **************** + It : 2, mu = 0.898348921397 + Total occupation = 110.999999999989 + Sigdiff = 0.000000000000 + *********************************************************** + + *********************************************** + Local properties + *********************************************** + + ID 0102010100-obs Local dmtx: rho + Real: + 0.80798823 0.00000000 -0.00743342 -0.00000000 0.02401374 0.00000000 0.00010952 0.00000000 -0.00028446 0.00000000 + 0.00000000 0.79316564 -0.00000000 0.00845848 0.00000000 -0.00579494 -0.00000000 -0.00004814 0.00000000 -0.00037344 + -0.00743342 -0.00000000 0.81937808 0.00000000 -0.00751429 0.00000000 -0.00755597 -0.00000000 -0.00003399 -0.00000000 + -0.00000000 0.00845848 0.00000000 0.79984107 -0.00000000 -0.00040443 -0.00000000 -0.00760559 0.00000000 0.00020382 + 0.02401374 0.00000000 -0.00751429 -0.00000000 0.82148591 0.00000000 -0.00023002 0.00000000 -0.00559655 -0.00000000 + 0.00000000 -0.00579494 0.00000000 -0.00040443 0.00000000 0.84750196 0.00000000 -0.01455615 0.00000000 0.00143574 + 0.00010952 -0.00000000 -0.00755597 -0.00000000 -0.00023002 0.00000000 0.83891572 -0.00000000 0.01228123 -0.00000000 + 0.00000000 -0.00004814 -0.00000000 -0.00760559 0.00000000 -0.01455615 -0.00000000 0.83706182 0.00000000 -0.01522079 + -0.00028446 0.00000000 -0.00003399 0.00000000 -0.00559655 0.00000000 0.01228123 0.00000000 0.83352668 -0.00000000 + 0.00000000 -0.00037344 -0.00000000 0.00020382 -0.00000000 0.00143574 -0.00000000 -0.01522079 -0.00000000 0.83708723 + Imag: + -0.00000000 0.00154930 0.00000000 -0.00089841 -0.00000000 0.00019475 0.00000000 0.00001997 -0.00000000 0.00001517 + -0.00154930 0.00000000 0.00743506 0.00000000 0.00087516 0.00000000 0.00040863 -0.00000000 -0.00012312 -0.00000000 + -0.00000000 -0.00743506 -0.00000000 -0.00721625 0.00000000 -0.00009624 -0.00000000 -0.00016973 -0.00000000 0.00003659 + 0.00089841 -0.00000000 0.00721625 -0.00000000 -0.00123096 -0.00000000 0.00014817 0.00000000 -0.00019931 -0.00000000 + 0.00000000 -0.00087516 -0.00000000 0.00123096 -0.00000000 0.00014078 -0.00000000 0.00000454 0.00000000 -0.00023911 + -0.00019475 -0.00000000 0.00009624 0.00000000 -0.00014078 0.00000000 0.00730230 -0.00000000 -0.00700604 -0.00000000 + -0.00000000 -0.00040863 0.00000000 -0.00014817 0.00000000 -0.00730230 -0.00000000 -0.01938107 -0.00000001 0.00696580 + -0.00001997 0.00000000 0.00016973 -0.00000000 -0.00000454 0.00000000 0.01938107 0.00000000 0.01981467 -0.00000000 + 0.00000000 0.00012312 0.00000000 0.00019931 -0.00000000 0.00700604 0.00000001 -0.01981467 -0.00000000 -0.00792912 + -0.00001517 0.00000000 -0.00003659 0.00000000 0.00023911 0.00000000 -0.00696580 0.00000000 0.00792912 -0.00000000 + + ID:0102010100-o Occupation: 8.235952E+00 + ID:0102010100-o Energy [Tr(HG)]: 6.795966E+00 + Cartesian Spin axis + ID:0102010100-o Spin moment [Sx] (mu_B): 1.524110E-01 -3.405743E-10 + ID:0102010100-o Spin moment [Sy] (mu_B): -9.542870E-06 -9.542870E-06 + ID:0102010100-o Spin moment [Sz] (mu_B): 3.405743E-10 1.524110E-01 + ID:0102010100-o Total Spin moment [S] (mu_B): 1.524110E-01 1.524110E-01 + ID:0102010100-o Orbital moment [Lx] (mu_B): 7.452304E-03 2.979691E-10 + ID:0102010100-o Orbital moment [Ly] (mu_B): 9.811214E-04 9.811214E-04 + ID:0102010100-o Orbital moment [Lz] (mu_B): -2.979691E-10 7.452304E-03 + ID:0102010100-o Total Orbital moment [L] (mu_B): 7.516610E-03 7.516610E-03 + ID:0102010100-o Total moment [Jx=Lx+Sx] (mu_B): 1.598633E-01 -4.260519E-11 + ID:0102010100-o Total moment [Jy=Ly+Sy] (mu_B): 9.715785E-04 9.715785E-04 + ID:0102010100-o Total moment [Jz=Lz+Sz] (mu_B): 4.260520E-11 1.598633E-01 + ID:0102010100-o Total moment [J=L+S] (mu_B): 1.598663E-01 1.598663E-01 + ID:0102010100-o Direction of S (Cartesian): 1.00000000 -0.00006261 0.00000000 + ID:0102010100-o Direction of L (Cartesian): 0.99144474 0.13052711 -0.00000004 + ID:0102010100-o Direction of J (Cartesian): 0.99998153 0.00607745 0.00000000 + ID:0102010100-o Angle between L and S vec (deg): 7.50364040 + + + ID 0101010100-obs Local dmtx: rho + Real: + 0.05550618 0.00000000 0.00282727 0.00000000 0.00000256 -0.00000000 + 0.00000000 0.05949651 -0.00000000 -0.00127273 0.00000000 -0.00002986 + 0.00282727 -0.00000000 0.05741366 -0.00000000 -0.00131804 -0.00000000 + 0.00000000 -0.00127273 -0.00000000 0.05377047 0.00000000 0.00241441 + 0.00000256 0.00000000 -0.00131804 0.00000000 0.05671515 -0.00000000 + -0.00000000 -0.00002986 -0.00000000 0.00241441 -0.00000000 0.05209861 + Imag: + 0.00000000 -0.00013057 0.00000000 -0.00001262 -0.00000000 0.00000993 + 0.00013057 -0.00000000 0.00006143 0.00000000 0.00000626 -0.00000000 + -0.00000000 -0.00006143 0.00000000 -0.00001504 0.00000000 0.00000816 + 0.00001262 -0.00000000 0.00001504 -0.00000000 -0.00082283 0.00000000 + 0.00000000 -0.00000626 -0.00000000 0.00082283 -0.00000000 0.00079230 + -0.00000993 0.00000000 -0.00000816 -0.00000000 -0.00079230 -0.00000000 + + ID:0101010100-o Occupation: 3.350006E-01 + ID:0101010100-o Energy [Tr(HG)]: 1.557370E+00 + Cartesian Spin axis + ID:0101010100-o Spin moment [Sx] (mu_B): -9.843529E-03 1.994119E-11 + ID:0101010100-o Spin moment [Sy] (mu_B): 3.599868E-06 3.599868E-06 + ID:0101010100-o Spin moment [Sz] (mu_B): -1.994119E-11 -9.843529E-03 + ID:0101010100-o Total Spin moment [S] (mu_B): 9.843530E-03 9.843530E-03 + ID:0101010100-o Orbital moment [Lx] (mu_B): 2.356111E-04 -3.396768E-11 + ID:0101010100-o Orbital moment [Ly] (mu_B): -1.409551E-04 -1.409551E-04 + ID:0101010100-o Orbital moment [Lz] (mu_B): 3.396768E-11 2.356111E-04 + ID:0101010100-o Total Orbital moment [L] (mu_B): 2.745558E-04 2.745558E-04 + ID:0101010100-o Total moment [Jx=Lx+Sx] (mu_B): -9.607918E-03 -1.402649E-11 + ID:0101010100-o Total moment [Jy=Ly+Sy] (mu_B): -1.373552E-04 -1.373552E-04 + ID:0101010100-o Total moment [Jz=Lz+Sz] (mu_B): 1.402649E-11 -9.607918E-03 + ID:0101010100-o Total moment [J=L+S] (mu_B): 9.608900E-03 9.608900E-03 + ID:0101010100-o Direction of S (Cartesian): -0.99999993 0.00036571 -0.00000000 + ID:0101010100-o Direction of L (Cartesian): 0.85815357 -0.51339307 0.00000012 + ID:0101010100-o Direction of J (Cartesian): -0.99989783 -0.01429458 0.00000000 + ID:0101010100-o Angle between L and S vec (deg):149.13084771 + + + ID 0100010100-obs Local dmtx: rho + Real: + 0.14541405 -0.00000000 + -0.00000000 0.13687547 + Imag: + 0.00000000 0.00000042 + -0.00000042 0.00000000 + + ID:0100010100-o Occupation: 2.822895E-01 + ID:0100010100-o Energy [Tr(HG)]: 9.713881E-01 + Cartesian Spin axis + ID:0100010100-o Spin moment [Sx] (mu_B): -8.548484E-03 -2.031882E-11 + ID:0100010100-o Spin moment [Sy] (mu_B): 8.320998E-07 8.320998E-07 + ID:0100010100-o Spin moment [Sz] (mu_B): 2.031882E-11 -8.548484E-03 + ID:0100010100-o Total Spin moment [S] (mu_B): 8.548484E-03 8.548484E-03 + ID:0100010100-o Orbital moment [Lx] (mu_B): 0.000000E+00 0.000000E+00 + ID:0100010100-o Orbital moment [Ly] (mu_B): 0.000000E+00 0.000000E+00 + ID:0100010100-o Orbital moment [Lz] (mu_B): 0.000000E+00 0.000000E+00 + ID:0100010100-o Total Orbital moment [L] (mu_B): 0.000000E+00 0.000000E+00 + ID:0100010100-o Total moment [Jx=Lx+Sx] (mu_B): -8.548484E-03 -2.031882E-11 + ID:0100010100-o Total moment [Jy=Ly+Sy] (mu_B): 8.320998E-07 8.320998E-07 + ID:0100010100-o Total moment [Jz=Lz+Sz] (mu_B): 2.031882E-11 -8.548484E-03 + ID:0100010100-o Total moment [J=L+S] (mu_B): 8.548484E-03 8.548484E-03 + ID:0100010100-o Direction of S (Cartesian): -1.00000000 0.00009734 0.00000000 + ID:0100010100-o Direction of J (Cartesian): -1.00000000 0.00009734 0.00000000 + + + ID 0202010100-obs Local dmtx: rho + Real: + 0.80790601 -0.00000000 -0.00736939 0.00000000 0.02395754 -0.00000000 0.00011168 -0.00000000 -0.00028566 0.00000000 + -0.00000000 0.79304203 0.00000000 0.00852819 -0.00000000 -0.00579698 0.00000000 -0.00004471 -0.00000000 -0.00037699 + -0.00736939 0.00000000 0.81927202 -0.00000000 -0.00745266 0.00000000 -0.00755795 -0.00000000 -0.00003268 0.00000000 + 0.00000000 0.00852819 -0.00000000 0.79972543 0.00000000 -0.00040505 0.00000000 -0.00760933 0.00000000 0.00020495 + 0.02395754 -0.00000000 -0.00745266 0.00000000 0.82140712 0.00000000 -0.00022768 0.00000000 -0.00559628 0.00000000 + -0.00000000 -0.00579698 0.00000000 -0.00040505 0.00000000 0.84751682 -0.00000000 -0.01456028 -0.00000000 0.00136312 + 0.00011168 0.00000000 -0.00755795 0.00000000 -0.00022768 -0.00000000 0.83897017 -0.00000000 0.01226783 0.00000000 + -0.00000000 -0.00004471 -0.00000000 -0.00760933 0.00000000 -0.01456028 -0.00000000 0.83709310 0.00000000 -0.01522748 + -0.00028566 -0.00000000 -0.00003268 0.00000000 -0.00559628 -0.00000000 0.01226783 0.00000000 0.83358268 0.00000000 + 0.00000000 -0.00037699 0.00000000 0.00020495 0.00000000 0.00136312 0.00000000 -0.01522748 0.00000000 0.83710823 + Imag: + 0.00000000 -0.00156469 0.00000000 0.00109668 0.00000000 -0.00019438 0.00000000 -0.00001296 -0.00000000 -0.00001431 + 0.00156469 0.00000000 -0.00740555 0.00000000 -0.00106795 0.00000000 -0.00040666 0.00000000 0.00012086 -0.00000000 + -0.00000000 0.00740555 -0.00000000 0.00719299 0.00000000 0.00009291 -0.00000000 0.00016783 -0.00000000 -0.00004076 + -0.00109668 -0.00000000 -0.00719299 0.00000000 0.00124363 0.00000000 -0.00014575 0.00000000 0.00019786 -0.00000000 + -0.00000000 0.00106795 -0.00000000 -0.00124363 0.00000000 -0.00013765 -0.00000000 -0.00000681 0.00000000 0.00023840 + 0.00019438 -0.00000000 -0.00009291 -0.00000000 0.00013765 -0.00000000 -0.00732295 0.00000000 0.00702740 -0.00000000 + -0.00000000 0.00040666 0.00000000 0.00014575 0.00000000 0.00732295 0.00000000 0.01935334 -0.00000001 -0.00698807 + 0.00001296 -0.00000000 -0.00016783 -0.00000000 0.00000681 -0.00000000 -0.01935334 0.00000000 -0.01978854 0.00000000 + 0.00000000 -0.00012086 0.00000000 -0.00019786 -0.00000000 -0.00702740 0.00000001 0.01978854 0.00000000 0.00795092 + 0.00001431 0.00000000 0.00004076 0.00000000 -0.00023840 0.00000000 0.00698807 -0.00000000 -0.00795092 0.00000000 + + ID:0202010100-o Occupation: 8.235624E+00 + ID:0202010100-o Energy [Tr(HG)]: 6.795353E+00 + Cartesian Spin axis + ID:0202010100-o Spin moment [Sx] (mu_B): 1.530957E-01 -6.420222E-11 + ID:0202010100-o Spin moment [Sy] (mu_B): 6.122186E-06 6.122186E-06 + ID:0202010100-o Spin moment [Sz] (mu_B): 6.420223E-11 1.530957E-01 + ID:0202010100-o Total Spin moment [S] (mu_B): 1.530957E-01 1.530957E-01 + ID:0202010100-o Orbital moment [Lx] (mu_B): 7.480961E-03 -6.687809E-10 + ID:0202010100-o Orbital moment [Ly] (mu_B): -9.728452E-04 -9.728452E-04 + ID:0202010100-o Orbital moment [Lz] (mu_B): 6.687809E-10 7.480961E-03 + ID:0202010100-o Total Orbital moment [L] (mu_B): 7.543952E-03 7.543952E-03 + ID:0202010100-o Total moment [Jx=Lx+Sx] (mu_B): 1.605767E-01 -7.329831E-10 + ID:0202010100-o Total moment [Jy=Ly+Sy] (mu_B): -9.667230E-04 -9.667230E-04 + ID:0202010100-o Total moment [Jz=Lz+Sz] (mu_B): 7.329832E-10 1.605767E-01 + ID:0202010100-o Total moment [J=L+S] (mu_B): 1.605796E-01 1.605796E-01 + ID:0202010100-o Direction of S (Cartesian): 1.00000000 0.00003999 0.00000000 + ID:0202010100-o Direction of L (Cartesian): 0.99165019 -0.12895698 0.00000009 + ID:0202010100-o Direction of J (Cartesian): 0.99998188 -0.00602021 0.00000000 + ID:0202010100-o Angle between L and S vec (deg): 7.41161558 + + + ID 0201010100-obs Local dmtx: rho + Real: + 0.05552607 0.00000000 0.00283751 -0.00000000 0.00000254 0.00000000 + 0.00000000 0.05951485 -0.00000000 -0.00127329 0.00000000 -0.00003005 + 0.00283751 -0.00000000 0.05743397 -0.00000000 -0.00131815 0.00000000 + -0.00000000 -0.00127329 -0.00000000 0.05378702 0.00000000 0.00241460 + 0.00000254 0.00000000 -0.00131815 0.00000000 0.05671812 -0.00000000 + 0.00000000 -0.00003005 0.00000000 0.00241460 -0.00000000 0.05211479 + Imag: + 0.00000000 0.00015593 0.00000000 0.00001224 0.00000000 -0.00000992 + -0.00015593 -0.00000000 -0.00008705 -0.00000000 -0.00000614 -0.00000000 + -0.00000000 0.00008705 0.00000000 0.00001500 -0.00000000 -0.00000813 + -0.00001224 0.00000000 -0.00001500 0.00000000 0.00084183 0.00000000 + -0.00000000 0.00000614 0.00000000 -0.00084183 -0.00000000 -0.00081118 + 0.00000992 0.00000000 0.00000813 -0.00000000 0.00081118 0.00000000 + + ID:0201010100-o Occupation: 3.350948E-01 + ID:0201010100-o Energy [Tr(HG)]: 1.557822E+00 + Cartesian Spin axis + ID:0201010100-o Spin moment [Sx] (mu_B): -9.866379E-03 1.413382E-11 + ID:0201010100-o Spin moment [Sy] (mu_B): -4.053529E-06 -4.053529E-06 + ID:0201010100-o Spin moment [Sz] (mu_B): -1.413382E-11 -9.866379E-03 + ID:0201010100-o Total Spin moment [S] (mu_B): 9.866380E-03 9.866380E-03 + ID:0201010100-o Orbital moment [Lx] (mu_B): 2.356764E-04 1.628576E-11 + ID:0201010100-o Orbital moment [Ly] (mu_B): 1.407717E-04 1.407717E-04 + ID:0201010100-o Orbital moment [Lz] (mu_B): -1.628576E-11 2.356764E-04 + ID:0201010100-o Total Orbital moment [L] (mu_B): 2.745179E-04 2.745179E-04 + ID:0201010100-o Total moment [Jx=Lx+Sx] (mu_B): -9.630703E-03 3.041958E-11 + ID:0201010100-o Total moment [Jy=Ly+Sy] (mu_B): 1.367182E-04 1.367182E-04 + ID:0201010100-o Total moment [Jz=Lz+Sz] (mu_B): -3.041958E-11 -9.630703E-03 + ID:0201010100-o Total moment [J=L+S] (mu_B): 9.631673E-03 9.631673E-03 + ID:0201010100-o Direction of S (Cartesian): -0.99999992 -0.00041084 -0.00000000 + ID:0201010100-o Direction of L (Cartesian): 0.85851034 0.51279625 -0.00000006 + ID:0201010100-o Direction of J (Cartesian): -0.99989925 0.01419465 -0.00000000 + ID:0201010100-o Angle between L and S vec (deg):149.17327266 + + + ID 0200010100-obs Local dmtx: rho + Real: + 0.14542636 -0.00000000 + -0.00000000 0.13689031 + Imag: + 0.00000000 -0.00000050 + 0.00000050 0.00000000 + + ID:0200010100-o Occupation: 2.823167E-01 + ID:0200010100-o Energy [Tr(HG)]: 9.714953E-01 + Cartesian Spin axis + ID:0200010100-o Spin moment [Sx] (mu_B): -8.545954E-03 -4.198693E-11 + ID:0200010100-o Spin moment [Sy] (mu_B): -1.005338E-06 -1.005338E-06 + ID:0200010100-o Spin moment [Sz] (mu_B): 4.198693E-11 -8.545954E-03 + ID:0200010100-o Total Spin moment [S] (mu_B): 8.545954E-03 8.545954E-03 + ID:0200010100-o Orbital moment [Lx] (mu_B): 0.000000E+00 0.000000E+00 + ID:0200010100-o Orbital moment [Ly] (mu_B): 0.000000E+00 0.000000E+00 + ID:0200010100-o Orbital moment [Lz] (mu_B): 0.000000E+00 0.000000E+00 + ID:0200010100-o Total Orbital moment [L] (mu_B): 0.000000E+00 0.000000E+00 + ID:0200010100-o Total moment [Jx=Lx+Sx] (mu_B): -8.545954E-03 -4.198693E-11 + ID:0200010100-o Total moment [Jy=Ly+Sy] (mu_B): -1.005338E-06 -1.005338E-06 + ID:0200010100-o Total moment [Jz=Lz+Sz] (mu_B): 4.198693E-11 -8.545954E-03 + ID:0200010100-o Total moment [J=L+S] (mu_B): 8.545954E-03 8.545954E-03 + ID:0200010100-o Direction of S (Cartesian): -0.99999999 -0.00011764 0.00000000 + ID:0200010100-o Direction of J (Cartesian): -0.99999999 -0.00011764 0.00000000 + + + ID 0302010100-obs Local dmtx: rho + Real: + 0.79953000 -0.00000000 -0.01542132 -0.00000000 0.01998571 0.00000000 0.00011385 -0.00000000 -0.00036224 0.00000000 + -0.00000000 0.80260464 0.00000000 0.01403819 0.00000000 -0.00574938 0.00000000 -0.00048031 0.00000000 -0.00038065 + -0.01542132 0.00000000 0.81628085 -0.00000000 -0.01554349 -0.00000000 -0.00701596 -0.00000000 -0.00065133 0.00000000 + -0.00000000 0.01403819 -0.00000000 0.80956359 0.00000000 -0.00005755 -0.00000000 -0.00704240 0.00000000 0.00020011 + 0.01998571 0.00000000 -0.01554349 0.00000000 0.81388908 0.00000000 -0.00065650 0.00000000 -0.00573707 0.00000000 + 0.00000000 -0.00574938 -0.00000000 -0.00005755 0.00000000 0.84994875 -0.00000000 0.00607624 0.00000000 0.02933281 + 0.00011385 0.00000000 -0.00701596 -0.00000000 -0.00065650 -0.00000000 0.83093758 -0.00000000 -0.02140639 -0.00000000 + -0.00000000 -0.00048031 -0.00000000 -0.00704240 0.00000000 0.00607624 -0.00000000 0.84870777 0.00000000 0.00619959 + -0.00036224 0.00000000 -0.00065133 0.00000000 -0.00573707 0.00000000 -0.02140639 0.00000000 0.82473280 0.00000000 + 0.00000000 -0.00038065 0.00000000 0.00020011 0.00000000 0.02933281 -0.00000000 0.00619959 0.00000000 0.83977333 + Imag: + 0.00000000 0.00004183 0.00000000 0.00007381 -0.00000001 0.00000320 0.00000000 0.00000360 -0.00000000 -0.00000038 + -0.00004183 -0.00000000 0.00002806 0.00000000 -0.00007079 -0.00000000 0.00000454 0.00000000 -0.00000230 0.00000000 + -0.00000000 -0.00002806 -0.00000000 -0.00002438 0.00000000 -0.00000098 0.00000000 -0.00000281 -0.00000000 0.00000027 + -0.00007381 -0.00000000 0.00002438 -0.00000000 -0.00003627 -0.00000000 0.00000229 -0.00000000 -0.00000026 -0.00000000 + 0.00000001 0.00007079 -0.00000000 0.00003627 -0.00000000 0.00000070 -0.00000000 0.00000153 -0.00000000 -0.00000268 + -0.00000320 0.00000000 0.00000098 0.00000000 -0.00000070 -0.00000000 -0.00001672 -0.00000000 -0.00000570 -0.00000001 + -0.00000000 -0.00000454 -0.00000000 -0.00000229 0.00000000 0.00001672 -0.00000000 -0.00003591 0.00000000 0.00000456 + -0.00000360 -0.00000000 0.00000281 0.00000000 -0.00000153 0.00000000 0.00003591 -0.00000000 0.00003665 0.00000000 + 0.00000000 0.00000230 0.00000000 0.00000026 0.00000000 0.00000570 -0.00000000 -0.00003665 -0.00000000 0.00001752 + 0.00000038 -0.00000000 -0.00000027 0.00000000 0.00000268 0.00000001 -0.00000456 -0.00000000 -0.00001752 -0.00000000 + + ID:0302010100-o Occupation: 8.235968E+00 + ID:0302010100-o Energy [Tr(HG)]: 6.796019E+00 + Cartesian Spin axis + ID:0302010100-o Spin moment [Sx] (mu_B): 1.524086E-01 2.585847E-10 + ID:0302010100-o Spin moment [Sy] (mu_B): 3.965647E-06 3.965647E-06 + ID:0302010100-o Spin moment [Sz] (mu_B): -2.585847E-10 1.524086E-01 + ID:0302010100-o Total Spin moment [S] (mu_B): 1.524086E-01 1.524086E-01 + ID:0302010100-o Orbital moment [Lx] (mu_B): 9.121470E-03 6.448760E-10 + ID:0302010100-o Orbital moment [Ly] (mu_B): 2.354073E-05 2.354073E-05 + ID:0302010100-o Orbital moment [Lz] (mu_B): -6.448760E-10 9.121470E-03 + ID:0302010100-o Total Orbital moment [L] (mu_B): 9.121500E-03 9.121500E-03 + ID:0302010100-o Total moment [Jx=Lx+Sx] (mu_B): 1.615301E-01 9.034607E-10 + ID:0302010100-o Total moment [Jy=Ly+Sy] (mu_B): 2.750638E-05 2.750638E-05 + ID:0302010100-o Total moment [Jz=Lz+Sz] (mu_B): -9.034607E-10 1.615301E-01 + ID:0302010100-o Total moment [J=L+S] (mu_B): 1.615301E-01 1.615301E-01 + ID:0302010100-o Direction of S (Cartesian): 1.00000000 0.00002602 -0.00000000 + ID:0302010100-o Direction of L (Cartesian): 0.99999667 0.00258080 -0.00000007 + ID:0302010100-o Direction of J (Cartesian): 0.99999999 0.00017029 -0.00000001 + ID:0302010100-o Angle between L and S vec (deg): 0.14637804 + + + ID 0301010100-obs Local dmtx: rho + Real: + 0.05572707 0.00000000 0.00296509 -0.00000000 0.00000725 -0.00000000 + 0.00000000 0.05921960 -0.00000000 -0.00130834 0.00000000 -0.00000941 + 0.00296509 -0.00000000 0.05746543 0.00000000 -0.00130784 0.00000000 + -0.00000000 -0.00130834 0.00000000 0.05481368 0.00000000 0.00341973 + 0.00000725 0.00000000 -0.00130784 0.00000000 0.05470366 -0.00000000 + -0.00000000 -0.00000941 0.00000000 0.00341973 -0.00000000 0.05306708 + Imag: + -0.00000000 0.00001613 0.00000000 0.00000014 0.00000000 0.00000001 + -0.00001613 0.00000000 -0.00001672 -0.00000000 -0.00000008 -0.00000000 + -0.00000000 0.00001672 0.00000000 -0.00000001 -0.00000000 0.00000015 + -0.00000014 0.00000000 0.00000001 -0.00000000 0.00001368 0.00000000 + -0.00000000 0.00000008 0.00000000 -0.00001368 -0.00000000 -0.00001359 + -0.00000001 0.00000000 -0.00000015 -0.00000000 0.00001359 0.00000000 + + ID:0301010100-o Occupation: 3.349965E-01 + ID:0301010100-o Energy [Tr(HG)]: 1.557352E+00 + Cartesian Spin axis + ID:0301010100-o Spin moment [Sx] (mu_B): -9.839083E-03 1.693488E-11 + ID:0301010100-o Spin moment [Sy] (mu_B): 4.052950E-07 4.052950E-07 + ID:0301010100-o Spin moment [Sz] (mu_B): -1.693488E-11 -9.839083E-03 + ID:0301010100-o Total Spin moment [S] (mu_B): 9.839083E-03 9.839083E-03 + ID:0301010100-o Orbital moment [Lx] (mu_B): -8.236838E-06 -2.045183E-11 + ID:0301010100-o Orbital moment [Ly] (mu_B): -7.198151E-07 -7.198151E-07 + ID:0301010100-o Orbital moment [Lz] (mu_B): 2.045183E-11 -8.236838E-06 + ID:0301010100-o Total Orbital moment [L] (mu_B): 8.268231E-06 8.268231E-06 + ID:0301010100-o Total moment [Jx=Lx+Sx] (mu_B): -9.847320E-03 -3.516956E-12 + ID:0301010100-o Total moment [Jy=Ly+Sy] (mu_B): -3.145201E-07 -3.145201E-07 + ID:0301010100-o Total moment [Jz=Lz+Sz] (mu_B): 3.516955E-12 -9.847320E-03 + ID:0301010100-o Total moment [J=L+S] (mu_B): 9.847320E-03 9.847320E-03 + ID:0301010100-o Direction of S (Cartesian): -1.00000000 0.00004119 -0.00000000 + ID:0301010100-o Direction of L (Cartesian): -0.99620325 -0.08705793 0.00000247 + ID:0301010100-o Direction of J (Cartesian): -1.00000000 -0.00003194 0.00000000 + ID:0301010100-o Angle between L and S vec (deg): 4.99673474 + + + ID 0300010100-obs Local dmtx: rho + Real: + 0.14541253 0.00000000 + 0.00000000 0.13687688 + Imag: + 0.00000000 0.00000009 + -0.00000009 -0.00000000 + + ID:0300010100-o Occupation: 2.822894E-01 + ID:0300010100-o Energy [Tr(HG)]: 9.713882E-01 + Cartesian Spin axis + ID:0300010100-o Spin moment [Sx] (mu_B): -8.545555E-03 2.050548E-11 + ID:0300010100-o Spin moment [Sy] (mu_B): 1.816339E-07 1.816339E-07 + ID:0300010100-o Spin moment [Sz] (mu_B): -2.050548E-11 -8.545555E-03 + ID:0300010100-o Total Spin moment [S] (mu_B): 8.545555E-03 8.545555E-03 + ID:0300010100-o Orbital moment [Lx] (mu_B): 0.000000E+00 0.000000E+00 + ID:0300010100-o Orbital moment [Ly] (mu_B): 0.000000E+00 0.000000E+00 + ID:0300010100-o Orbital moment [Lz] (mu_B): 0.000000E+00 0.000000E+00 + ID:0300010100-o Total Orbital moment [L] (mu_B): 0.000000E+00 0.000000E+00 + ID:0300010100-o Total moment [Jx=Lx+Sx] (mu_B): -8.545555E-03 2.050548E-11 + ID:0300010100-o Total moment [Jy=Ly+Sy] (mu_B): 1.816339E-07 1.816339E-07 + ID:0300010100-o Total moment [Jz=Lz+Sz] (mu_B): -2.050548E-11 -8.545555E-03 + ID:0300010100-o Total moment [J=L+S] (mu_B): 8.545555E-03 8.545555E-03 + ID:0300010100-o Direction of S (Cartesian): -1.00000000 0.00002125 -0.00000000 + ID:0300010100-o Direction of J (Cartesian): -1.00000000 0.00002125 -0.00000000 + + + ID 0402010100-obs Local dmtx: rho + Real: + 0.15343096 -0.00000000 0.00267574 -0.00000001 -0.02782121 -0.00000000 0.00071654 -0.00000000 -0.00122794 -0.00000000 + -0.00000000 0.18205483 -0.00000000 0.00189518 0.00000001 -0.00514238 0.00000000 -0.00081510 0.00000000 -0.00323425 + 0.00267574 -0.00000000 0.15203096 0.00000000 0.00248180 0.00000000 -0.00710961 0.00000000 -0.00098714 0.00000000 + -0.00000001 0.00189518 0.00000000 0.18463173 0.00000000 -0.00050260 0.00000000 -0.00744566 0.00000000 0.00074587 + -0.02782121 0.00000001 0.00248180 0.00000000 0.15958065 0.00000000 -0.00081606 -0.00000000 -0.00467881 0.00000000 + -0.00000000 -0.00514238 0.00000000 -0.00050260 0.00000000 0.62315245 0.00000000 -0.01520515 0.00000002 0.07099923 + 0.00071654 0.00000000 -0.00710961 0.00000000 -0.00081606 0.00000000 0.58188267 0.00000000 0.02946066 -0.00000001 + -0.00000000 -0.00081510 0.00000000 -0.00744566 -0.00000000 -0.01520515 0.00000000 0.65313574 0.00000000 -0.01517803 + -0.00122794 0.00000000 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8.107751E-03 8.107751E-03 + ID:0401010100-o Orbital moment [Lx] (mu_B): -8.769257E-05 -3.328813E-11 + ID:0401010100-o Orbital moment [Ly] (mu_B): -1.108666E-05 -1.108666E-05 + ID:0401010100-o Orbital moment [Lz] (mu_B): 3.328813E-11 -8.769257E-05 + ID:0401010100-o Total Orbital moment [L] (mu_B): 8.839062E-05 8.839062E-05 + ID:0401010100-o Total moment [Jx=Lx+Sx] (mu_B): 8.020058E-03 -4.054960E-11 + ID:0401010100-o Total moment [Jy=Ly+Sy] (mu_B): -1.082722E-05 -1.082722E-05 + ID:0401010100-o Total moment [Jz=Lz+Sz] (mu_B): 4.054960E-11 8.020058E-03 + ID:0401010100-o Total moment [J=L+S] (mu_B): 8.020066E-03 8.020066E-03 + ID:0401010100-o Direction of S (Cartesian): 1.00000000 0.00003200 0.00000000 + ID:0401010100-o Direction of L (Cartesian): -0.99210272 -0.12542805 0.00000038 + ID:0401010100-o Direction of J (Cartesian): 0.99999909 -0.00135002 0.00000001 + ID:0401010100-o Angle between L and S vec (deg):172.79635788 + + + ID 0400010100-obs Local dmtx: rho + Real: + 0.05659567 0.00000000 + 0.00000000 0.06570540 + Imag: + -0.00000000 0.00000040 + -0.00000040 0.00000000 + + ID:0400010100-o Occupation: 1.223011E-01 + ID:0400010100-o Energy [Tr(HG)]: 5.779807E-01 + Cartesian Spin axis + ID:0400010100-o Spin moment [Sx] (mu_B): 9.120299E-03 1.181641E-12 + ID:0400010100-o Spin moment [Sy] (mu_B): 7.912382E-07 7.912382E-07 + ID:0400010100-o Spin moment [Sz] (mu_B): -1.181640E-12 9.120299E-03 + ID:0400010100-o Total Spin moment [S] (mu_B): 9.120299E-03 9.120299E-03 + ID:0400010100-o Orbital moment [Lx] (mu_B): 0.000000E+00 0.000000E+00 + ID:0400010100-o Orbital moment [Ly] (mu_B): 0.000000E+00 0.000000E+00 + ID:0400010100-o Orbital moment [Lz] (mu_B): 0.000000E+00 0.000000E+00 + ID:0400010100-o Total Orbital moment [L] (mu_B): 0.000000E+00 0.000000E+00 + ID:0400010100-o Total moment [Jx=Lx+Sx] (mu_B): 9.120299E-03 1.181641E-12 + ID:0400010100-o Total moment [Jy=Ly+Sy] (mu_B): 7.912382E-07 7.912382E-07 + ID:0400010100-o Total moment [Jz=Lz+Sz] (mu_B): -1.181640E-12 9.120299E-03 + ID:0400010100-o Total moment [J=L+S] (mu_B): 9.120299E-03 9.120299E-03 + ID:0400010100-o Direction of S (Cartesian): 1.00000000 0.00008676 -0.00000000 + ID:0400010100-o Direction of J (Cartesian): 1.00000000 0.00008676 -0.00000000 + + + ID 0502010100-obs Local dmtx: rho + Real: + 0.15350279 -0.00000000 0.00271432 0.00000001 -0.02783106 0.00000000 0.00072134 0.00000000 -0.00122382 0.00000000 + -0.00000000 0.18210457 -0.00000000 0.00189294 -0.00000001 -0.00514458 -0.00000000 -0.00082522 -0.00000000 -0.00323419 + 0.00271432 -0.00000000 0.15196485 0.00000000 0.00251927 0.00000000 -0.00711112 -0.00000000 -0.00097963 0.00000000 + 0.00000001 0.00189294 0.00000000 0.18467561 0.00000000 -0.00050240 -0.00000000 -0.00745631 -0.00000000 0.00074765 + -0.02783106 -0.00000001 0.00251927 0.00000000 0.15966514 -0.00000000 -0.00081409 0.00000000 -0.00468018 -0.00000000 + 0.00000000 -0.00514458 0.00000000 -0.00050240 -0.00000000 0.62328415 -0.00000001 -0.01512702 -0.00000000 0.07114615 + 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moment [S] (mu_B): 2.218026E+00 2.218026E+00 + ID:0502010100-o Orbital moment [Lx] (mu_B): -1.258289E-02 -1.851234E-10 + ID:0502010100-o Orbital moment [Ly] (mu_B): 9.365961E-04 9.365961E-04 + ID:0502010100-o Orbital moment [Lz] (mu_B): 1.851233E-10 -1.258289E-02 + ID:0502010100-o Total Orbital moment [L] (mu_B): 1.261770E-02 1.261770E-02 + ID:0502010100-o Total moment [Jx=Lx+Sx] (mu_B): 2.205443E+00 -1.925347E-09 + ID:0502010100-o Total moment [Jy=Ly+Sy] (mu_B): 9.254798E-04 9.254798E-04 + ID:0502010100-o Total moment [Jz=Lz+Sz] (mu_B): 1.925347E-09 2.205443E+00 + ID:0502010100-o Total moment [J=L+S] (mu_B): 2.205444E+00 2.205444E+00 + ID:0502010100-o Direction of S (Cartesian): 1.00000000 -0.00000501 0.00000000 + ID:0502010100-o Direction of L (Cartesian): -0.99724124 0.07422876 0.00000001 + ID:0502010100-o Direction of J (Cartesian): 0.99999991 0.00041963 0.00000000 + ID:0502010100-o Angle between L and S vec (deg):175.74337698 + + + ID 0501010100-obs Local dmtx: rho + Real: + 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moment [Sx] (mu_B): 8.129102E-03 3.366882E-12 + ID:0501010100-o Spin moment [Sy] (mu_B): -4.665566E-07 -4.665566E-07 + ID:0501010100-o Spin moment [Sz] (mu_B): -3.366881E-12 8.129102E-03 + ID:0501010100-o Total Spin moment [S] (mu_B): 8.129102E-03 8.129102E-03 + ID:0501010100-o Orbital moment [Lx] (mu_B): -8.759417E-05 -6.145208E-12 + ID:0501010100-o Orbital moment [Ly] (mu_B): 1.069808E-05 1.069808E-05 + ID:0501010100-o Orbital moment [Lz] (mu_B): 6.145208E-12 -8.759417E-05 + ID:0501010100-o Total Orbital moment [L] (mu_B): 8.824504E-05 8.824504E-05 + ID:0501010100-o Total moment [Jx=Lx+Sx] (mu_B): 8.041507E-03 -2.778326E-12 + ID:0501010100-o Total moment [Jy=Ly+Sy] (mu_B): 1.023152E-05 1.023152E-05 + ID:0501010100-o Total moment [Jz=Lz+Sz] (mu_B): 2.778326E-12 8.041507E-03 + ID:0501010100-o Total moment [J=L+S] (mu_B): 8.041514E-03 8.041514E-03 + ID:0501010100-o Direction of S (Cartesian): 1.00000000 -0.00005739 -0.00000000 + ID:0501010100-o Direction of L (Cartesian): -0.99262426 0.12123150 0.00000007 + ID:0501010100-o Direction of J (Cartesian): 0.99999919 0.00127234 0.00000000 + ID:0501010100-o Angle between L and S vec (deg):173.04010732 + + + ID 0500010100-obs Local dmtx: rho + Real: + 0.05659484 -0.00000000 + -0.00000000 0.06569762 + Imag: + 0.00000000 -0.00000058 + 0.00000058 -0.00000000 + + ID:0500010100-o Occupation: 1.222925E-01 + ID:0500010100-o Energy [Tr(HG)]: 5.779255E-01 + Cartesian Spin axis + ID:0500010100-o Spin moment [Sx] (mu_B): 9.113343E-03 -4.242749E-12 + ID:0500010100-o Spin moment [Sy] (mu_B): -1.159173E-06 -1.159173E-06 + ID:0500010100-o Spin moment [Sz] (mu_B): 4.242750E-12 9.113343E-03 + ID:0500010100-o Total Spin moment [S] (mu_B): 9.113343E-03 9.113343E-03 + ID:0500010100-o Orbital moment [Lx] (mu_B): 0.000000E+00 0.000000E+00 + ID:0500010100-o Orbital moment [Ly] (mu_B): 0.000000E+00 0.000000E+00 + ID:0500010100-o Orbital moment [Lz] (mu_B): 0.000000E+00 0.000000E+00 + ID:0500010100-o Total Orbital moment [L] (mu_B): 0.000000E+00 0.000000E+00 + ID:0500010100-o Total moment [Jx=Lx+Sx] (mu_B): 9.113343E-03 -4.242749E-12 + ID:0500010100-o Total moment [Jy=Ly+Sy] (mu_B): -1.159173E-06 -1.159173E-06 + ID:0500010100-o Total moment [Jz=Lz+Sz] (mu_B): 4.242750E-12 9.113343E-03 + ID:0500010100-o Total moment [J=L+S] (mu_B): 9.113343E-03 9.113343E-03 + ID:0500010100-o Direction of S (Cartesian): 0.99999999 -0.00012720 0.00000000 + ID:0500010100-o Direction of J (Cartesian): 0.99999999 -0.00012720 0.00000000 + + + ID 0602010100-obs Local dmtx: rho + Real: + 0.16885424 0.00000000 0.02728248 -0.00000000 -0.00860828 0.00000000 0.00127265 -0.00000000 -0.00287278 -0.00000000 + 0.00000000 0.15798673 -0.00000000 -0.02669235 0.00000000 -0.00496603 -0.00000000 0.00051523 -0.00000000 -0.00113165 + 0.02728248 -0.00000000 0.17080265 0.00000000 0.02703367 -0.00000000 -0.00697707 -0.00000000 -0.00167313 0.00000000 + -0.00000000 -0.02669235 0.00000000 0.16055509 -0.00000000 0.00032375 -0.00000000 -0.00891903 -0.00000000 0.00165778 + 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axis + ID:0602010100-o Spin moment [Sx] (mu_B): 2.218249E+00 -1.329949E-09 + ID:0602010100-o Spin moment [Sy] (mu_B): 2.667171E-05 2.667171E-05 + ID:0602010100-o Spin moment [Sz] (mu_B): 1.329950E-09 2.218249E+00 + ID:0602010100-o Total Spin moment [S] (mu_B): 2.218249E+00 2.218249E+00 + ID:0602010100-o Orbital moment [Lx] (mu_B): -1.423466E-02 -2.274485E-09 + ID:0602010100-o Orbital moment [Ly] (mu_B): -2.095933E-05 -2.095933E-05 + ID:0602010100-o Orbital moment [Lz] (mu_B): 2.274485E-09 -1.423466E-02 + ID:0602010100-o Total Orbital moment [L] (mu_B): 1.423467E-02 1.423467E-02 + ID:0602010100-o Total moment [Jx=Lx+Sx] (mu_B): 2.204015E+00 -3.604434E-09 + ID:0602010100-o Total moment [Jy=Ly+Sy] (mu_B): 5.712389E-06 5.712389E-06 + ID:0602010100-o Total moment [Jz=Lz+Sz] (mu_B): 3.604435E-09 2.204015E+00 + ID:0602010100-o Total moment [J=L+S] (mu_B): 2.204015E+00 2.204015E+00 + ID:0602010100-o Direction of S (Cartesian): 1.00000000 0.00001202 0.00000000 + ID:0602010100-o Direction of L (Cartesian): -0.99999892 -0.00147241 0.00000016 + ID:0602010100-o Direction of J (Cartesian): 1.00000000 0.00000259 0.00000000 + ID:0602010100-o Angle between L and S vec (deg):179.91632580 + + + ID 0601010100-obs Local dmtx: rho + Real: + 0.02235487 0.00000000 0.00078301 -0.00000000 -0.00000475 -0.00000000 + 0.00000000 0.02104358 -0.00000000 -0.00053054 0.00000000 -0.00001020 + 0.00078301 -0.00000000 0.02304429 0.00000000 -0.00051395 0.00000000 + -0.00000000 -0.00053054 0.00000000 0.02609607 0.00000000 0.00057410 + -0.00000475 0.00000000 -0.00051395 0.00000000 0.02314607 -0.00000000 + -0.00000000 -0.00001020 0.00000000 0.00057410 -0.00000000 0.02530036 + Imag: + 0.00000000 0.00002800 -0.00000000 -0.00000016 -0.00000000 0.00000000 + -0.00002800 0.00000000 -0.00002824 -0.00000000 0.00000009 -0.00000000 + 0.00000000 0.00002824 0.00000000 -0.00000011 -0.00000000 0.00000017 + 0.00000016 0.00000000 0.00000011 0.00000000 0.00001383 0.00000000 + 0.00000000 -0.00000009 0.00000000 -0.00001383 0.00000000 -0.00001363 + -0.00000000 0.00000000 -0.00000017 -0.00000000 0.00001363 -0.00000000 + + ID:0601010100-o Occupation: 1.409852E-01 + ID:0601010100-o Energy [Tr(HG)]: 8.235283E-01 + Cartesian Spin axis + ID:0601010100-o Spin moment [Sx] (mu_B): 8.109159E-03 8.943751E-12 + ID:0601010100-o Spin moment [Sy] (mu_B): 2.167953E-07 2.167953E-07 + ID:0601010100-o Spin moment [Sz] (mu_B): -8.943751E-12 8.109159E-03 + ID:0601010100-o Total Spin moment [S] (mu_B): 8.109159E-03 8.109159E-03 + ID:0601010100-o Orbital moment [Lx] (mu_B): -1.062806E-04 -2.272120E-11 + ID:0601010100-o Orbital moment [Ly] (mu_B): -4.640150E-08 -4.640150E-08 + ID:0601010100-o Orbital moment [Lz] (mu_B): 2.272120E-11 -1.062806E-04 + ID:0601010100-o Total Orbital moment [L] (mu_B): 1.062806E-04 1.062806E-04 + ID:0601010100-o Total moment [Jx=Lx+Sx] (mu_B): 8.002878E-03 -1.377745E-11 + ID:0601010100-o Total moment [Jy=Ly+Sy] (mu_B): 1.703938E-07 1.703938E-07 + ID:0601010100-o Total moment [Jz=Lz+Sz] (mu_B): 1.377745E-11 8.002878E-03 + ID:0601010100-o Total moment [J=L+S] (mu_B): 8.002878E-03 8.002878E-03 + ID:0601010100-o Direction of S (Cartesian): 1.00000000 0.00002673 -0.00000000 + ID:0601010100-o Direction of L (Cartesian): -0.99999990 -0.00043659 0.00000021 + ID:0601010100-o Direction of J (Cartesian): 1.00000000 0.00002129 0.00000000 + ID:0601010100-o Angle between L and S vec (deg):179.97651678 + + + ID 0600010100-obs Local dmtx: rho + Real: + 0.05659533 -0.00000000 + -0.00000000 0.06570729 + Imag: + -0.00000000 0.00000018 + -0.00000018 0.00000000 + + ID:0600010100-o Occupation: 1.223026E-01 + ID:0600010100-o Energy [Tr(HG)]: 5.779875E-01 + Cartesian Spin axis + ID:0600010100-o Spin moment [Sx] (mu_B): 9.122522E-03 -8.995879E-12 + ID:0600010100-o Spin moment [Sy] (mu_B): 3.675309E-07 3.675309E-07 + ID:0600010100-o Spin moment [Sz] (mu_B): 8.995880E-12 9.122522E-03 + ID:0600010100-o Total Spin moment [S] (mu_B): 9.122522E-03 9.122522E-03 + ID:0600010100-o Orbital moment [Lx] (mu_B): 0.000000E+00 0.000000E+00 + ID:0600010100-o Orbital moment [Ly] (mu_B): 0.000000E+00 0.000000E+00 + ID:0600010100-o Orbital moment [Lz] (mu_B): 0.000000E+00 0.000000E+00 + ID:0600010100-o Total Orbital moment [L] (mu_B): 0.000000E+00 0.000000E+00 + ID:0600010100-o Total moment [Jx=Lx+Sx] (mu_B): 9.122522E-03 -8.995879E-12 + ID:0600010100-o Total moment [Jy=Ly+Sy] (mu_B): 3.675309E-07 3.675309E-07 + ID:0600010100-o Total moment [Jz=Lz+Sz] (mu_B): 8.995880E-12 9.122522E-03 + ID:0600010100-o Total moment [J=L+S] (mu_B): 9.122522E-03 9.122522E-03 + ID:0600010100-o Direction of S (Cartesian): 1.00000000 0.00004029 0.00000000 + ID:0600010100-o Direction of J (Cartesian): 1.00000000 0.00004029 0.00000000 + + + ID 0701010100-obs Local dmtx: rho + Real: + 0.29080793 0.00000000 -0.00364315 0.00000000 0.00007427 0.00000000 + 0.00000000 0.28858269 -0.00000000 -0.00194668 -0.00000000 0.00015256 + -0.00364315 -0.00000000 0.29357846 -0.00000000 -0.00187137 0.00000000 + 0.00000000 -0.00194668 -0.00000000 0.26486117 -0.00000000 0.00105246 + 0.00007427 -0.00000000 -0.00187137 -0.00000000 0.26466222 -0.00000000 + 0.00000000 0.00015256 0.00000000 0.00105246 -0.00000000 0.26237956 + Imag: + -0.00000000 -0.00001244 0.00000000 -0.00008556 0.00000000 0.00007356 + 0.00001244 -0.00000000 -0.00004743 0.00000000 -0.00001472 0.00000000 + -0.00000000 0.00004743 0.00000000 0.00002592 0.00000000 -0.00003676 + 0.00008556 -0.00000000 -0.00002592 0.00000000 -0.00002330 0.00000000 + -0.00000000 0.00001472 -0.00000000 0.00002330 -0.00000000 -0.00006865 + -0.00007356 -0.00000000 0.00003676 -0.00000000 0.00006865 -0.00000000 + + ID:0701010100-o Occupation: 1.664872E+00 + ID:0701010100-o Energy [Tr(HG)]: 3.781477E+00 + Cartesian Spin axis + ID:0701010100-o Spin moment [Sx] (mu_B): -8.116013E-02 3.443979E-11 + ID:0701010100-o Spin moment [Sy] (mu_B): -2.743947E-04 -2.743947E-04 + ID:0701010100-o Spin moment [Sz] (mu_B): -3.443979E-11 -8.116013E-02 + ID:0701010100-o Total Spin moment [S] (mu_B): 8.116060E-02 8.116060E-02 + ID:0701010100-o Orbital moment [Lx] (mu_B): 2.889186E-04 -4.367410E-10 + ID:0701010100-o Orbital moment [Ly] (mu_B): -2.147106E-04 -2.147106E-04 + ID:0701010100-o Orbital moment [Lz] (mu_B): 4.367410E-10 2.889186E-04 + ID:0701010100-o Total Orbital moment [L] (mu_B): 3.599647E-04 3.599647E-04 + ID:0701010100-o Total moment [Jx=Lx+Sx] (mu_B): -8.087121E-02 -4.023012E-10 + ID:0701010100-o Total moment [Jy=Ly+Sy] (mu_B): -4.891053E-04 -4.891053E-04 + ID:0701010100-o Total moment [Jz=Lz+Sz] (mu_B): 4.023012E-10 -8.087121E-02 + ID:0701010100-o Total moment [J=L+S] (mu_B): 8.087269E-02 8.087269E-02 + ID:0701010100-o Direction of S (Cartesian): -0.99999428 -0.00338089 -0.00000000 + ID:0701010100-o Direction of L (Cartesian): 0.80263032 -0.59647680 0.00000121 + ID:0701010100-o Direction of J (Cartesian): -0.99998171 -0.00604784 0.00000000 + ID:0701010100-o Angle between L and S vec (deg):143.18830737 + + + ID 0700010100-obs Local dmtx: rho + Real: + 0.53554925 0.00000000 + 0.00000000 0.52240768 + Imag: + 0.00000000 -0.00000703 + 0.00000703 -0.00000000 + + ID:0700010100-o Occupation: 1.057957E+00 + ID:0700010100-o Energy [Tr(HG)]: 1.409134E+00 + Cartesian Spin axis + ID:0700010100-o Spin moment [Sx] (mu_B): -1.315681E-02 2.259805E-11 + ID:0700010100-o Spin moment [Sy] (mu_B): -1.408287E-05 -1.408287E-05 + ID:0700010100-o Spin moment [Sz] (mu_B): -2.259806E-11 -1.315681E-02 + ID:0700010100-o Total Spin moment [S] (mu_B): 1.315682E-02 1.315682E-02 + ID:0700010100-o Orbital moment [Lx] (mu_B): 0.000000E+00 0.000000E+00 + ID:0700010100-o Orbital moment [Ly] (mu_B): 0.000000E+00 0.000000E+00 + ID:0700010100-o Orbital moment [Lz] (mu_B): 0.000000E+00 0.000000E+00 + ID:0700010100-o Total Orbital moment [L] (mu_B): 0.000000E+00 0.000000E+00 + ID:0700010100-o Total moment [Jx=Lx+Sx] (mu_B): -1.315681E-02 2.259805E-11 + ID:0700010100-o Total moment [Jy=Ly+Sy] (mu_B): -1.408287E-05 -1.408287E-05 + ID:0700010100-o Total moment [Jz=Lz+Sz] (mu_B): -2.259806E-11 -1.315681E-02 + ID:0700010100-o Total moment [J=L+S] (mu_B): 1.315682E-02 1.315682E-02 + ID:0700010100-o Direction of S (Cartesian): -0.99999943 -0.00107039 -0.00000000 + ID:0700010100-o Direction of J (Cartesian): -0.99999943 -0.00107039 -0.00000000 + + + ID 0801010100-obs Local dmtx: rho + Real: + 0.29080988 -0.00000000 -0.00364112 -0.00000000 0.00007459 0.00000000 + -0.00000000 0.28857866 0.00000000 -0.00194693 -0.00000000 0.00015211 + -0.00364112 0.00000000 0.29358058 0.00000000 -0.00187107 0.00000000 + -0.00000000 -0.00194693 0.00000000 0.26484527 0.00000000 0.00103634 + 0.00007459 -0.00000000 -0.00187107 0.00000000 0.26469443 -0.00000000 + 0.00000000 0.00015211 0.00000000 0.00103634 -0.00000000 0.26236317 + Imag: + 0.00000000 0.00004727 0.00000000 0.00008496 0.00000000 -0.00007452 + -0.00004727 -0.00000000 0.00001110 0.00000000 0.00001546 -0.00000000 + -0.00000000 -0.00001110 -0.00000000 -0.00002569 0.00000000 0.00003664 + -0.00008496 -0.00000000 0.00002569 -0.00000000 0.00005037 0.00000000 + -0.00000000 -0.00001546 -0.00000000 -0.00005037 -0.00000000 0.00004119 + 0.00007452 0.00000000 -0.00003664 -0.00000000 -0.00004119 -0.00000000 + + ID:0801010100-o Occupation: 1.664872E+00 + ID:0801010100-o Energy [Tr(HG)]: 3.781477E+00 + Cartesian Spin axis + ID:0801010100-o Spin moment [Sx] (mu_B): -8.116026E-02 -5.130827E-11 + ID:0801010100-o Spin moment [Sy] (mu_B): 2.744199E-04 2.744199E-04 + ID:0801010100-o Spin moment [Sz] (mu_B): 5.130827E-11 -8.116026E-02 + ID:0801010100-o Total Spin moment [S] (mu_B): 8.116072E-02 8.116072E-02 + ID:0801010100-o Orbital moment [Lx] (mu_B): 2.886059E-04 4.922625E-10 + ID:0801010100-o Orbital moment [Ly] (mu_B): 2.120295E-04 2.120295E-04 + ID:0801010100-o Orbital moment [Lz] (mu_B): -4.922625E-10 2.886059E-04 + ID:0801010100-o Total Orbital moment [L] (mu_B): 3.581199E-04 3.581199E-04 + ID:0801010100-o Total moment [Jx=Lx+Sx] (mu_B): -8.087165E-02 4.409542E-10 + ID:0801010100-o Total moment [Jy=Ly+Sy] (mu_B): 4.864494E-04 4.864494E-04 + ID:0801010100-o Total moment [Jz=Lz+Sz] (mu_B): -4.409542E-10 -8.087165E-02 + ID:0801010100-o Total moment [J=L+S] (mu_B): 8.087311E-02 8.087311E-02 + ID:0801010100-o Direction of S (Cartesian): -0.99999428 0.00338119 0.00000000 + ID:0801010100-o Direction of L (Cartesian): 0.80589186 0.59206276 -0.00000137 + ID:0801010100-o Direction of J (Cartesian): -0.99998191 0.00601497 -0.00000001 + ID:0801010100-o Angle between L and S vec (deg):143.50274699 + + + ID 0800010100-obs Local dmtx: rho + Real: + 0.53554926 0.00000000 + 0.00000000 0.52240767 + Imag: + 0.00000000 0.00000703 + -0.00000703 0.00000000 + + ID:0800010100-o Occupation: 1.057957E+00 + ID:0800010100-o Energy [Tr(HG)]: 1.409134E+00 + Cartesian Spin axis + ID:0800010100-o Spin moment [Sx] (mu_B): -1.315683E-02 5.559989E-11 + ID:0800010100-o Spin moment [Sy] (mu_B): 1.406752E-05 1.406752E-05 + ID:0800010100-o Spin moment [Sz] (mu_B): -5.559989E-11 -1.315683E-02 + ID:0800010100-o Total Spin moment [S] (mu_B): 1.315683E-02 1.315683E-02 + ID:0800010100-o Orbital moment [Lx] (mu_B): 0.000000E+00 0.000000E+00 + ID:0800010100-o Orbital moment [Ly] (mu_B): 0.000000E+00 0.000000E+00 + ID:0800010100-o Orbital moment [Lz] (mu_B): 0.000000E+00 0.000000E+00 + ID:0800010100-o Total Orbital moment [L] (mu_B): 0.000000E+00 0.000000E+00 + ID:0800010100-o Total moment [Jx=Lx+Sx] (mu_B): -1.315683E-02 5.559989E-11 + ID:0800010100-o Total moment [Jy=Ly+Sy] (mu_B): 1.406752E-05 1.406752E-05 + ID:0800010100-o Total moment [Jz=Lz+Sz] (mu_B): -5.559989E-11 -1.315683E-02 + ID:0800010100-o Total moment [J=L+S] (mu_B): 1.315683E-02 1.315683E-02 + ID:0800010100-o Direction of S (Cartesian): -0.99999943 0.00106922 -0.00000000 + ID:0800010100-o Direction of J (Cartesian): -0.99999943 0.00106922 -0.00000000 + + + ID 0901010100-obs Local dmtx: rho + Real: + 0.28748711 0.00000000 0.00544487 -0.00000000 -0.00013032 -0.00000000 + 0.00000000 0.29408487 -0.00000000 -0.00176232 -0.00000000 -0.00030437 + 0.00544487 -0.00000000 0.28980391 -0.00000000 -0.00193609 0.00000000 + -0.00000000 -0.00176232 -0.00000000 0.26792345 0.00000000 -0.00047922 + -0.00013032 -0.00000000 -0.00193609 0.00000000 0.26619941 -0.00000000 + -0.00000000 -0.00030437 0.00000000 -0.00047922 -0.00000000 0.26541734 + Imag: + -0.00000000 -0.00000348 -0.00000000 -0.00000076 0.00000000 0.00000015 + 0.00000348 -0.00000000 0.00000277 0.00000000 0.00000040 0.00000000 + 0.00000000 -0.00000277 -0.00000000 -0.00000053 0.00000000 0.00000037 + 0.00000076 -0.00000000 0.00000053 0.00000000 0.00000551 0.00000000 + -0.00000000 -0.00000040 -0.00000000 -0.00000551 -0.00000000 -0.00000512 + -0.00000015 -0.00000000 -0.00000037 -0.00000000 0.00000512 -0.00000000 + + ID:0901010100-o Occupation: 1.670916E+00 + ID:0901010100-o Energy [Tr(HG)]: 3.781199E+00 + Cartesian Spin axis + ID:0901010100-o Spin moment [Sx] (mu_B): -7.191900E-02 -8.367324E-11 + ID:0901010100-o Spin moment [Sy] (mu_B): 1.813963E-08 1.813963E-08 + ID:0901010100-o Spin moment [Sz] (mu_B): 8.367323E-11 -7.191900E-02 + ID:0901010100-o Total Spin moment [S] (mu_B): 7.191900E-02 7.191900E-02 + ID:0901010100-o Orbital moment [Lx] (mu_B): -1.893169E-04 1.319015E-10 + ID:0901010100-o Orbital moment [Ly] (mu_B): -4.435843E-07 -4.435843E-07 + ID:0901010100-o Orbital moment [Lz] (mu_B): -1.319015E-10 -1.893169E-04 + ID:0901010100-o Total Orbital moment [L] (mu_B): 1.893174E-04 1.893174E-04 + ID:0901010100-o Total moment [Jx=Lx+Sx] (mu_B): -7.210832E-02 4.822823E-11 + ID:0901010100-o Total moment [Jy=Ly+Sy] (mu_B): -4.254447E-07 -4.254447E-07 + ID:0901010100-o Total moment [Jz=Lz+Sz] (mu_B): -4.822823E-11 -7.210832E-02 + ID:0901010100-o Total moment [J=L+S] (mu_B): 7.210832E-02 7.210832E-02 + ID:0901010100-o Direction of S (Cartesian): -1.00000000 0.00000025 0.00000000 + ID:0901010100-o Direction of L (Cartesian): -0.99999726 -0.00234307 -0.00000070 + ID:0901010100-o Direction of J (Cartesian): -1.00000000 -0.00000590 -0.00000000 + ID:0901010100-o Angle between L and S vec (deg): 0.13426270 + + + ID 0900010100-obs Local dmtx: rho + Real: + 0.53056185 0.00000000 + 0.00000000 0.52049419 + Imag: + -0.00000000 0.00000001 + -0.00000001 0.00000000 + + ID:0900010100-o Occupation: 1.051056E+00 + ID:0900010100-o Energy [Tr(HG)]: 1.391387E+00 + Cartesian Spin axis + ID:0900010100-o Spin moment [Sx] (mu_B): -1.007934E-02 7.597426E-12 + ID:0900010100-o Spin moment [Sy] (mu_B): 1.073115E-08 1.073115E-08 + ID:0900010100-o Spin moment [Sz] (mu_B): -7.597427E-12 -1.007934E-02 + ID:0900010100-o Total Spin moment [S] (mu_B): 1.007934E-02 1.007934E-02 + ID:0900010100-o Orbital moment [Lx] (mu_B): 0.000000E+00 0.000000E+00 + ID:0900010100-o Orbital moment [Ly] (mu_B): 0.000000E+00 0.000000E+00 + ID:0900010100-o Orbital moment [Lz] (mu_B): 0.000000E+00 0.000000E+00 + ID:0900010100-o Total Orbital moment [L] (mu_B): 0.000000E+00 0.000000E+00 + ID:0900010100-o Total moment [Jx=Lx+Sx] (mu_B): -1.007934E-02 7.597426E-12 + ID:0900010100-o Total moment [Jy=Ly+Sy] (mu_B): 1.073115E-08 1.073115E-08 + ID:0900010100-o Total moment [Jz=Lz+Sz] (mu_B): -7.597427E-12 -1.007934E-02 + ID:0900010100-o Total moment [J=L+S] (mu_B): 1.007934E-02 1.007934E-02 + ID:0900010100-o Direction of S (Cartesian): -1.00000000 0.00000106 -0.00000000 + ID:0900010100-o Direction of J (Cartesian): -1.00000000 0.00000106 -0.00000000 + + + ################################################ + Hurray! The DMFT cycle is converged! + ################################################ + + green_cycle: The DMFT loop was not run to self-consistency, so no electron dens + ity was produced. + + +---------------------------- END OF BRIANNA -----------------------------+ + + + TIME: DMFT: 4.857m in, 0.888m added, 5.745m total + ***main: Stop before density. + + TIME: rspt: 0.005m in, 5.740m added, 5.745m total + + Cpulog for DIAGONAL: + Total Cholesky + + .29689 .05094 + diff --git a/data/CrNiP/RSPt/gs_z/data b/data/CrNiP/RSPt/gs_z/data new file mode 100644 index 0000000..bd00e65 --- /dev/null +++ b/data/CrNiP/RSPt/gs_z/data @@ -0,0 +1,476 @@ + . 1 . 2 . 3 . 4 . 5 . 6 . 7 +fftffffftffffffffffftftfffffffftfffftffffffftffffffffffffffftfffffttffff + (/ 2i6, f6.0, 2i6, 2f6.0, 4l6, i6) + lmax ntype zval . icorr . pmix win wmt f-rel sp-po . + 8 9 111. 8 24 1. .050 t t t t 1 + LABEL + (f12.0) + 11.0360004 + (i6) + 0 + (/ 2f12.0, i6) + W(Ry) dE/W . + 0.0025 64. 0 + (i6) + 1 placeholder for obsolete panel index + (/ i6, 3x, 3i1, i6, 2f6.0, f12.0 /) + ntls ... nsets . . log(epst) + 3 111 2 .0 .0 -38. + T^2 ... ? ... sc t^2 = a/S^2 + b + (f12.0, f5.0, i1, i3, 3i2, l3, f6.0, i3, 6f12.0) + -0.2 .01 0 0 0 1 f .0 0 .0 + -1.1 .01 0 0 0 1 f .0 0 .0 + -2.0 .01 0 0 0 1 f .0 0 .0 + (3f6.0) + .0 1. 1. + (/ (3f18.0)) + R transpose + .866025403784439 -.500000000000000 .000000000000000 + .000000000000010 1.00000000000000 .000000000000001 + .000000000000000 .000000000000000 .601712328767123 + (/ 3i6, 4x, 2i1, 2i6) + ft1 ft2 ft3 .. diag . + 50 50 30 00 2 0 + (/ 3f18.0, 5x, a1 // f18.0, i24, f18.0) + axis coord + .000000000000000 .000000000000000 1.66192373363688 l + field(Ry/bohr) field modulation star spin mix ratio + .000 1 .10 + (// 2i8) + TYPE 1: species: 28up + natom nharm (L= 0 1 2 3 4 5 6 7 8) + 1 81 (n= 1 4 9 16 25 36 49 64 81) + (/ (24i3)) + density exponents + 1 + 1 + 1 + 1 + basis exponents + 5 4 3 2 1 0 0 0 0 + (/ (3f18.0, 5x, a1)) + tau1 tau2 tau3 c + .250000000000000 .000000000000000 .000000000000000 l + (/ i6, 2f12.0, 5x, a1 /) + n S dx coord + 543 .788390470 0.025 v + 543 2.08809001 0.025 a + (/f6.0, i6, f12.0, 2f6.0, 2x, 2i1, f2.0, 11x, a1//(2i6, f12.0, i12)) + Z nc Sinf/S . Sws/S .... ScoFlag + 28. 7 1. 1. 1. 10.0 p + n k occ flag + 1 -1 2. 0 + 2 -1 2. 0 + 2 1 2. 0 + 2 -2 4. 0 + 3 -1 .0 0 + 3 1 .0 0 + 3 -2 .0 0 + 12 Bases + 0 1 1 + 0 1 2 + 0 1 3 + 1 1 1 + 1 1 2 + 1 1 3 + 2 1 1 + 2 1 2 + 0 2 1 + 0 2 2 + 1 2 1 + 1 2 2 + 4 4 3 4 5 6 7 8 9 + 20 21 -1 0 0 0 0 0 0 + 4 4 3 4 5 6 7 8 9 + 20 21 -1 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + -1 -1 0 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + -1 -1 0 0 0 0 0 0 0 + (// 2i8) + TYPE 2: species: 28up + natom nharm (L= 0 1 2 3 4 5 6 7 8) + 1 81 (n= 1 4 9 16 25 36 49 64 81) + (/ (24i3)) + density exponents + 1 + 1 + 1 + 1 + basis exponents + 5 4 3 2 1 0 0 0 0 + (/ (3f18.0, 5x, a1)) + tau1 tau2 tau3 c + -.249999999999900 -.249999999999999 .000000000000000 l + (/ i6, 2f12.0, 5x, a1 /) + n S dx coord + 543 .788390470 0.025 v + 543 2.08809001 0.025 a + (/f6.0, i6, f12.0, 2f6.0, 2x, 2i1, f2.0, 11x, a1//(2i6, f12.0, i12)) + Z nc Sinf/S . Sws/S .... ScoFlag + 28. 7 1. 1. 1. 10.0 p + n k occ flag + 1 -1 2. 0 + 2 -1 2. 0 + 2 1 2. 0 + 2 -2 4. 0 + 3 -1 .0 0 + 3 1 .0 0 + 3 -2 .0 0 + 12 Bases + 0 1 1 + 0 1 2 + 0 1 3 + 1 1 1 + 1 1 2 + 1 1 3 + 2 1 1 + 2 1 2 + 0 2 1 + 0 2 2 + 1 2 1 + 1 2 2 + 4 4 3 4 5 6 7 8 9 + 20 21 -1 0 0 0 0 0 0 + 4 4 3 4 5 6 7 8 9 + 20 21 -1 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + -1 -1 0 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + -1 -1 0 0 0 0 0 0 0 + (// 2i8) + TYPE 3: species: 28up + natom nharm (L= 0 1 2 3 4 5 6 7 8) + 1 81 (n= 1 4 9 16 25 36 49 64 81) + (/ (24i3)) + density exponents + 1 + 1 + 1 + 1 + basis exponents + 5 4 3 2 1 0 0 0 0 + (/ (3f18.0, 5x, a1)) + tau1 tau2 tau3 c + .000000000000000 .250000000000000 .000000000000000 l + (/ i6, 2f12.0, 5x, a1 /) + n S dx coord + 543 .788390470 0.025 v + 543 2.08809001 0.025 a + (/f6.0, i6, f12.0, 2f6.0, 2x, 2i1, f2.0, 11x, a1//(2i6, f12.0, i12)) + Z nc Sinf/S . Sws/S .... ScoFlag + 28. 7 1. 1. 1. 10.0 p + n k occ flag + 1 -1 2. 0 + 2 -1 2. 0 + 2 1 2. 0 + 2 -2 4. 0 + 3 -1 .0 0 + 3 1 .0 0 + 3 -2 .0 0 + 12 Bases + 0 1 1 + 0 1 2 + 0 1 3 + 1 1 1 + 1 1 2 + 1 1 3 + 2 1 1 + 2 1 2 + 0 2 1 + 0 2 2 + 1 2 1 + 1 2 2 + 4 4 3 4 5 6 7 8 9 + 20 21 -1 0 0 0 0 0 0 + 4 4 3 4 5 6 7 8 9 + 20 21 -1 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + -1 -1 0 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + -1 -1 0 0 0 0 0 0 0 + (// 2i8) + TYPE 4: species: 24up + natom nharm (L= 0 1 2 3 4 5 6 7 8) + 1 81 (n= 1 4 9 16 25 36 49 64 81) + (/ (24i3)) + density exponents + 1 + 1 + 1 + 1 + basis exponents + 5 4 3 2 1 0 0 0 0 + (/ (3f18.0, 5x, a1)) + tau1 tau2 tau3 c + -.408000000000000 .000000000000000 .500000000000000 l + (/ i6, 2f12.0, 5x, a1 /) + n S dx coord + 535 .771350087 0.025 v + 535 2.04295773 0.025 a + (/f6.0, i6, f12.0, 2f6.0, 2x, 2i1, f2.0, 11x, a1//(2i6, f12.0, i12)) + Z nc Sinf/S . Sws/S .... ScoFlag + 24. 7 1. 1. 1. 10.0 p + n k occ flag + 1 -1 2. 0 + 2 -1 2. 0 + 2 1 2. 0 + 2 -2 4. 0 + 3 -1 .0 0 + 3 1 .0 0 + 3 -2 .0 0 + 12 Bases + 0 1 1 + 0 1 2 + 0 1 3 + 1 1 1 + 1 1 2 + 1 1 3 + 2 1 1 + 2 1 2 + 0 2 1 + 0 2 2 + 1 2 1 + 1 2 2 + 4 4 3 4 5 6 7 8 9 + 20 21 -1 0 0 0 0 0 0 + 4 4 3 4 5 6 7 8 9 + 20 21 -1 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + -1 -1 0 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + -1 -1 0 0 0 0 0 0 0 + (// 2i8) + TYPE 5: species: 24up + natom nharm (L= 0 1 2 3 4 5 6 7 8) + 1 81 (n= 1 4 9 16 25 36 49 64 81) + (/ (24i3)) + density exponents + 1 + 1 + 1 + 1 + basis exponents + 5 4 3 2 1 0 0 0 0 + (/ (3f18.0, 5x, a1)) + tau1 tau2 tau3 c + .408000000000010 .408000000000000 .500000000000000 l + (/ i6, 2f12.0, 5x, a1 /) + n S dx coord + 535 .771350087 0.025 v + 535 2.04295773 0.025 a + (/f6.0, i6, f12.0, 2f6.0, 2x, 2i1, f2.0, 11x, a1//(2i6, f12.0, i12)) + Z nc Sinf/S . Sws/S .... ScoFlag + 24. 7 1. 1. 1. 10.0 p + n k occ flag + 1 -1 2. 0 + 2 -1 2. 0 + 2 1 2. 0 + 2 -2 4. 0 + 3 -1 .0 0 + 3 1 .0 0 + 3 -2 .0 0 + 12 Bases + 0 1 1 + 0 1 2 + 0 1 3 + 1 1 1 + 1 1 2 + 1 1 3 + 2 1 1 + 2 1 2 + 0 2 1 + 0 2 2 + 1 2 1 + 1 2 2 + 4 4 3 4 5 6 7 8 9 + 20 21 -1 0 0 0 0 0 0 + 4 4 3 4 5 6 7 8 9 + 20 21 -1 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + -1 -1 0 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + -1 -1 0 0 0 0 0 0 0 + (// 2i8) + TYPE 6: species: 24up + natom nharm (L= 0 1 2 3 4 5 6 7 8) + 1 81 (n= 1 4 9 16 25 36 49 64 81) + (/ (24i3)) + density exponents + 1 + 1 + 1 + 1 + basis exponents + 5 4 3 2 1 0 0 0 0 + (/ (3f18.0, 5x, a1)) + tau1 tau2 tau3 c + .000000000000000 -.408000000000000 .500000000000000 l + (/ i6, 2f12.0, 5x, a1 /) + n S dx coord + 535 .771350087 0.025 v + 535 2.04295773 0.025 a + (/f6.0, i6, f12.0, 2f6.0, 2x, 2i1, f2.0, 11x, a1//(2i6, f12.0, i12)) + Z nc Sinf/S . Sws/S .... ScoFlag + 24. 7 1. 1. 1. 10.0 p + n k occ flag + 1 -1 2. 0 + 2 -1 2. 0 + 2 1 2. 0 + 2 -2 4. 0 + 3 -1 .0 0 + 3 1 .0 0 + 3 -2 .0 0 + 12 Bases + 0 1 1 + 0 1 2 + 0 1 3 + 1 1 1 + 1 1 2 + 1 1 3 + 2 1 1 + 2 1 2 + 0 2 1 + 0 2 2 + 1 2 1 + 1 2 2 + 4 4 3 4 5 6 7 8 9 + 20 21 -1 0 0 0 0 0 0 + 4 4 3 4 5 6 7 8 9 + 20 21 -1 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + -1 -1 0 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + -1 -1 0 0 0 0 0 0 0 + (// 2i8) + TYPE 7: species: 15a + natom nharm (L= 0 1 2 3 4 5 6 7 8) + 1 81 (n= 1 4 9 16 25 36 49 64 81) + (/ (24i3)) + density exponents + 1 + 1 + 1 + 1 + basis exponents + 5 4 3 2 1 0 0 0 0 + (/ (3f18.0, 5x, a1)) + tau1 tau2 tau3 c + .333333333333333 -.333333333333333 .000000000000000 l + (/ i6, 2f12.0, 5x, a1 /) + n S dx coord + 517 .724484548 0.025 v + 517 1.91883210 0.025 a + (/f6.0, i6, f12.0, 2f6.0, 2x, 2i1, f2.0, 11x, a1//(2i6, f12.0, i12)) + Z nc Sinf/S . Sws/S .... ScoFlag + 15. 4 1. 1. 1. 10.0 p + n k occ flag + 1 -1 2. 0 + 2 -1 2. 0 + 2 1 2. 0 + 2 -2 4. 0 + 8 Bases + 0 1 1 + 0 1 2 + 0 1 3 + 1 1 1 + 1 1 2 + 1 1 3 + 2 1 1 + 2 1 2 + 3 3 3 4 5 6 7 8 9 + 0 0 0 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + 0 0 0 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + 0 0 0 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + 0 0 0 0 0 0 0 0 0 + (// 2i8) + TYPE 8: species: 15a + natom nharm (L= 0 1 2 3 4 5 6 7 8) + 1 81 (n= 1 4 9 16 25 36 49 64 81) + (/ (24i3)) + density exponents + 1 + 1 + 1 + 1 + basis exponents + 5 4 3 2 1 0 0 0 0 + (/ (3f18.0, 5x, a1)) + tau1 tau2 tau3 c + -.333333333333333 .333333333333333 .000000000000000 l + (/ i6, 2f12.0, 5x, a1 /) + n S dx coord + 517 .724484548 0.025 v + 517 1.91883210 0.025 a + (/f6.0, i6, f12.0, 2f6.0, 2x, 2i1, f2.0, 11x, a1//(2i6, f12.0, i12)) + Z nc Sinf/S . Sws/S .... ScoFlag + 15. 4 1. 1. 1. 10.0 p + n k occ flag + 1 -1 2. 0 + 2 -1 2. 0 + 2 1 2. 0 + 2 -2 4. 0 + 8 Bases + 0 1 1 + 0 1 2 + 0 1 3 + 1 1 1 + 1 1 2 + 1 1 3 + 2 1 1 + 2 1 2 + 3 3 3 4 5 6 7 8 9 + 0 0 0 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + 0 0 0 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + 0 0 0 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + 0 0 0 0 0 0 0 0 0 + (// 2i8) + TYPE 9: species: 15a + natom nharm (L= 0 1 2 3 4 5 6 7 8) + 1 81 (n= 1 4 9 16 25 36 49 64 81) + (/ (24i3)) + density exponents + 1 + 1 + 1 + 1 + basis exponents + 5 4 3 2 1 0 0 0 0 + (/ (3f18.0, 5x, a1)) + tau1 tau2 tau3 c + .000000000000000 .000000000000000 -.499999999999990 l + (/ i6, 2f12.0, 5x, a1 /) + n S dx coord + 517 .724484548 0.025 v + 517 1.91883210 0.025 a + (/f6.0, i6, f12.0, 2f6.0, 2x, 2i1, f2.0, 11x, a1//(2i6, f12.0, i12)) + Z nc Sinf/S . Sws/S .... ScoFlag + 15. 4 1. 1. 1. 10.0 p + n k occ flag + 1 -1 2. 0 + 2 -1 2. 0 + 2 1 2. 0 + 2 -2 4. 0 + 8 Bases + 0 1 1 + 0 1 2 + 0 1 3 + 1 1 1 + 1 1 2 + 1 1 3 + 2 1 1 + 2 1 2 + 3 3 3 4 5 6 7 8 9 + 0 0 0 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + 0 0 0 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + 0 0 0 0 0 0 0 0 0 + 3 3 3 4 5 6 7 8 9 + 0 0 0 0 0 0 0 0 0 diff --git a/data/CrNiP/RSPt/gs_z/out_MC b/data/CrNiP/RSPt/gs_z/out_MC new file mode 100644 index 0000000..8cc448f --- /dev/null +++ b/data/CrNiP/RSPt/gs_z/out_MC @@ -0,0 +1,30 @@ + History + Start runs mpprun -np 120 ./rspt 1.00e-13 1 on n12, Fri Feb 21 15:55:55 2025 + Iter () Moment E +e 0 1.23E-03 ( 1.02E+00) 7.63196137 -17,447.186 947 276 +@ 700.413751 -17447.1869472760 + EF Q(max) MixR spin mix SCALE + 1.052 665 6 0.000 0.050 0.100 11.0360004 + dvr R(dvi) I(dvi) + 1.3352927 -0.2092122 0.0000000 + user time: 0 hr 7 min 25 sec + system time: 0 hr 0 min 5 sec + end runs, Fri Feb 21 16:03:33 2025 + + Start runs mpprun -np 120 ./rspt 1.00e-13 99 on n911, Fri Feb 21 20:36:39 2025 + Iter () Moment E +e 28 7.83E-14 ( 7.49E-11) 7.24648930 -17,483.270 416 975 +@ 700.413751 -17483.2704169749 + EF Q(max) MixR spin mix SCALE + 0.898 344 75 0.000 0.050 0.100 11.0360004 + dvr R(dvi) I(dvi) + 0.0004311 -0.0000031 0.0000000 + user time: 0 hr 7 min 27 sec + system time: 0 hr 0 min 5 sec + end runs, Sat Feb 22 00:10:11 2025 + + Start runs mpprun -np 120 ./rspt 1.00e-13 99 on n372, Tue Feb 25 16:20:39 2025 + user time: 0 hr 5 min 35 sec + system time: 0 hr 0 min 4 sec + end runs, Tue Feb 25 16:26:24 2025 + diff --git a/data/CrNiP/RSPt/gs_z/out_last b/data/CrNiP/RSPt/gs_z/out_last new file mode 100644 index 0000000..ae72d83 --- /dev/null +++ b/data/CrNiP/RSPt/gs_z/out_last @@ -0,0 +1,5101 @@ + MPI RSPT + RSPt version number: rspt.6.0102221136 + Git hash of master, current: + compiler flags : -O2 -xHost -qmkl=sequential -DMKLFFT + + MPI Task Configuration + Tasks in k-point parallelization: 120 + Tasks in intra-k-point parallelization: 1 + Total MPI tasks: 120 + FFT Configuration + MKL FFT + + + + + RSPT + OUTPUT for : + LABEL + time date host + 16.20 25 Feb 2025 n372 + +c Parameters (para.glo): + integer ncqpar, ntppar, nclpar, nlmpar, nsdpar, nthpar + > , nchpar, norpar, nrppar, nktpar, nttpar, nespar + > , ntlpar, nylpar, optpar, nptpar, ntepar + parameter ( + > ncqpar= N/A + > , ntppar= 9, nclpar= 9 + > , nlmpar= 8, nsdpar= 2 + > , nthpar= 729, nchpar= 153 + > , norpar= 96, nrppar= 543 + > , nktpar= 8000, nttpar= 0 + > , nespar= 2, ntlpar= 3 + > , nylpar= 48, optpar= 5000 + > ) + parameter (nptpar = nrppar + 100, ntepar = ntlpar * nespar) +c fix these + integer nftpar, nprpar, nkwpar, newpar, nutpar + parameter (nftpar=512, nprpar=9, nkwpar=1, newpar=1, nutpar=1) + +readin: DMFT requires that either prnt(7) or prnt(8) + readin: are set to T. Current default sets prnt(7) = T. + + ntype lm lmwp valence + 9 8 8 111.0 + warpin warpmt pmix + T T 0.050 + fulrel spipol iterations + T T 1 + control variables : + + 1 + 2 + 3 + 4 + 5 + 6 + 7 + FFTFFFTFTFFFFFFFFFFFTFTFFFFFFFFTFFFFTFFFFFFFTFFFFFFFFFFFFFFFTFFFFFTTFFFF + + Exchange-Correlation function ... + Perdew and Wang 1992 + with PBE 96 gradient corrections + + ntl . nes . . . . log(epst) + 3 1 2 1 1 0.0 0.0 -38.000 + tail ( t )**2 ( tR )**2 . ? . . . + 1 -0.2000000 -24.3586610 0.000 0 0 0 1 + 2 -1.1000000 -133.9726353 0.000 0 0 0 1 + 3 -2.0000000 -243.5866097 0.000 0 0 0 1 + + Bravais lattice basis / 11.0360004 ... R(i,j) = R_i(j) + .866025403784439 .000000000000010 .000000000000000 + -.500000000000000 1.00000000000000 .000000000000000 + .000000000000000 .000000000000001 .601712328767123 + + Reciprocal lattice basis * 11.0360004 / twopi ... G(i,j) = G_i(j) + 1.15470053837924 .577350269189622 -.000000000000001 + -.000000000000011 .999999999999994 -.000000000000001 + .000000000000000 .000000000000000 1.66192373363688 + + unit cell volume: + .521098162482626 * 11.0360004**3 + .124403022592820 * 11.0360004**3 * 4pi/3 + + Procedures: + Diagonalization ... 2 + + Brillouin zone integration ... + + Brillouin zone vectors : 1 point sets + set nkbz iwsum + 1 8000 8000 + + Integration method: + Special points with Fermi smearing ... + kT(mRy) Ecut/kT + 2.000 564.000 + Spin axis ... + x y z + 0.00000000000000 0.00000000000000 1.00000000000000 + alpha beta gamma + 0.00000000000000 0.00000000000000 0.00000000000000 + Field strength Field star Mix Ratio + 0.0000 1 0.100000 + Type Z e Sites Harmonics + 1 28.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0880900 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 2.723071123E-06 543 + G*t/2pi: 1 2 3 + 2.5000000000000E-01 0.0000000000000E+00 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 2 28.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0880900 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 2.723071123E-06 543 + G*t/2pi: 1 2 3 + -2.4999999999990E-01-2.5000000000000E-01 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 3 28.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0880900 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 2.723071123E-06 543 + G*t/2pi: 1 2 3 + 0.0000000000000E+00 2.5000000000000E-01 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 4 24.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0429577 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 3.254078669E-06 535 + G*t/2pi: 1 2 3 + -4.0800000000000E-01 0.0000000000000E+00 5.0000000000000E-01 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 5 24.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0429577 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 3.254078669E-06 535 + G*t/2pi: 1 2 3 + 4.0800000000001E-01 4.0800000000000E-01 5.0000000000000E-01 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 6 24.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 2.0429577 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 3.254078669E-06 535 + G*t/2pi: 1 2 3 + 0.0000000000000E+00-4.0800000000000E-01 5.0000000000000E-01 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + 3 -1 0.000 0 + 3 1 0.000 0 + 3 -2 0.000 0 + Valence levels: + e l spin n i + 1 0 down 4 20 + up 4 20 + 1 down 4 21 + up 4 21 + 2 down 3 -1 + up 3 -1 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 -1 + up 3 -1 + 1 down 3 -1 + up 3 -1 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 7 15.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 1.9188321 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 4.793339159E-06 517 + G*t/2pi: 1 2 3 + 3.3333333333333E-01-3.3333333333333E-01 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + Valence levels: + e l spin n i + 1 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 8 15.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 1.9188321 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 4.793339159E-06 517 + G*t/2pi: 1 2 3 + -3.3333333333333E-01 3.3333333333333E-01 0.0000000000000E+00 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + Valence levels: + e l spin n i + 1 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + Type Z e Sites Harmonics + 9 15.0 10.00 1 81 + S Sco/S Sex/S Sws/S ScoFlag + 1.9188321 1.3117157 1.0000000 1.0000000 p + dx r1 Nmt + 2.5000000000000E-02 4.793339159E-06 517 + G*t/2pi: 1 2 3 + 0.0000000000000E+00 0.0000000000000E+00-4.9999999999999E-01 + Core Levels : n k occ flag + 1 -1 2.000 0 + 2 -1 2.000 0 + 2 1 2.000 0 + 2 -2 4.000 0 + Valence levels: + e l spin n i + 1 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + 2 0 down 3 0 + up 3 0 + 1 down 3 0 + up 3 0 + 2 down 3 0 + up 3 0 + 3 down 4 0 + up 4 0 + 4 down 5 0 + up 5 0 + 5 down 6 0 + up 6 0 + 6 down 7 0 + up 7 0 + 7 down 8 0 + up 8 0 + 8 down 9 0 + up 9 0 + + Valence Basis Functions. + Bases MD EV + 96 492 278 + t a l e tail + 1 1 0 1 1 + 1 1 0 1 2 + 1 1 0 1 3 + 1 1 1 1 1 + 1 1 1 1 2 + 1 1 1 1 3 + 1 1 2 1 1 + 1 1 2 1 2 + 1 1 0 2 1 + 1 1 0 2 2 + 1 1 1 2 1 + 1 1 1 2 2 + 2 1 0 1 1 + 2 1 0 1 2 + 2 1 0 1 3 + 2 1 1 1 1 + 2 1 1 1 2 + 2 1 1 1 3 + 2 1 2 1 1 + 2 1 2 1 2 + 2 1 0 2 1 + 2 1 0 2 2 + 2 1 1 2 1 + 2 1 1 2 2 + 3 1 0 1 1 + 3 1 0 1 2 + 3 1 0 1 3 + 3 1 1 1 1 + 3 1 1 1 2 + 3 1 1 1 3 + 3 1 2 1 1 + 3 1 2 1 2 + 3 1 0 2 1 + 3 1 0 2 2 + 3 1 1 2 1 + 3 1 1 2 2 + 4 1 0 1 1 + 4 1 0 1 2 + 4 1 0 1 3 + 4 1 1 1 1 + 4 1 1 1 2 + 4 1 1 1 3 + 4 1 2 1 1 + 4 1 2 1 2 + 4 1 0 2 1 + 4 1 0 2 2 + 4 1 1 2 1 + 4 1 1 2 2 + 5 1 0 1 1 + 5 1 0 1 2 + 5 1 0 1 3 + 5 1 1 1 1 + 5 1 1 1 2 + 5 1 1 1 3 + 5 1 2 1 1 + 5 1 2 1 2 + 5 1 0 2 1 + 5 1 0 2 2 + 5 1 1 2 1 + 5 1 1 2 2 + 6 1 0 1 1 + 6 1 0 1 2 + 6 1 0 1 3 + 6 1 1 1 1 + 6 1 1 1 2 + 6 1 1 1 3 + 6 1 2 1 1 + 6 1 2 1 2 + 6 1 0 2 1 + 6 1 0 2 2 + 6 1 1 2 1 + 6 1 1 2 2 + 7 1 0 1 1 + 7 1 0 1 2 + 7 1 0 1 3 + 7 1 1 1 1 + 7 1 1 1 2 + 7 1 1 1 3 + 7 1 2 1 1 + 7 1 2 1 2 + 8 1 0 1 1 + 8 1 0 1 2 + 8 1 0 1 3 + 8 1 1 1 1 + 8 1 1 1 2 + 8 1 1 1 3 + 8 1 2 1 1 + 8 1 2 1 2 + 9 1 0 1 1 + 9 1 0 1 2 + 9 1 0 1 3 + 9 1 1 1 1 + 9 1 1 1 2 + 9 1 1 1 3 + 9 1 2 1 1 + 9 1 2 1 2 + + unit cell volume: 700.413751849785 + radius of V/N: 2.64854800 + muffin tins interstitial v(I)/vcell + 310.338420374064 390.075331475720 .556921291801504 + FT initialization done + + Shift unit cell vectors. In Wyckof coordinates, : + a dx dy dz + 1 .000000000000000 .000000000000000 .000000000000000 + 2 .000000000000000 .000000000000000 .000000000000000 + 3 .000000000000000 .000000000000000 .000000000000000 + 4 .000000000000000 .000000000000000 .000000000000000 + 5 .000000000000000 .000000000000000 .000000000000000 + 6 .000000000000000 .000000000000000 .000000000000000 + 7 .000000000000000 .000000000000000 .000000000000000 + 8 .000000000000000 .000000000000000 .000000000000000 + 9 .000000000000000 .000000000000000 .000000000000000 + + New unit cell vectors in Wyckoff coordinates: + a x y z + 1 .250000000000000 .000000000000000 -.000000000000000 + 2 -.249999999999900 -.249999999999999 -.000000000000000 + 3 -.000000000000000 .250000000000000 .000000000000000 + 4 -.408000000000000 .000000000000000 .500000000000000 + 5 .408000000000010 .408000000000000 .500000000000000 + 6 -.000000000000000 -.408000000000000 .500000000000000 + 7 .333333333333333 -.333333333333333 -.000000000000000 + 8 -.333333333333333 .333333333333333 .000000000000000 + 9 .000000000000000 .000000000000000 -.499999999999990 + Reciprocal lattice read from gvector + + Reciprocal lattice: + Group: 1 Grid(-Mi:Mi): M = ( 24, 24, 14) + stars vectors max * S_a + 69629 69629 80.434778023967 + TIME: RLGEN: 0.006m in, 0.001m added, 0.007m total + + setchi: this lattice lacks inversion symmetry + cut on interstitial potential: 0.1110223024625E-15 + TIME: SETCHI: 0.007m in, 0.000m added, 0.007m total + + Bravais lattice: + Group: 1 Grid(-Mi:Mi): M = ( 24, 24, 14) + stars vectors max / S_a + 69629 69629 176.73192687591 + TIME: BLGEN: 0.007m in, 0.000m added, 0.007m total + + Nearest neighbors: min_{b+R} |b+R-a|, |b+R-a| < 1.1 (min|R|= 6.6404975) + ta tb d/L 2S/d d(au) d(A) a b + 1 7 .3818813079 .9507597573 4.21444 2.23018 1 7 + 8 .3818813079 .9507597573 4.21444 2.23018 1 8 + 9 .3911705914 .9281816873 4.31695 2.28443 1 9 + 2 .4330127018 .8739103171 4.77872 2.52879 1 2 + 3 .4330127018 .8739103171 4.77872 2.52879 1 3 + 4 .4554980039 .8217922244 5.02687 2.66010 1 4 + 5 .4663458283 .8026762440 5.14659 2.72345 1 5 + 6 .4663458283 .8026762440 5.14659 2.72345 1 6 + 1 .6017123287 .6288956525 6.64049 3.51400 1 1 + 2 8 .3818813079 .9507597573 4.21444 2.23018 2 8 + 7 .3818813079 .9507597573 4.21444 2.23018 2 7 + 9 .3911705914 .9281816873 4.31695 2.28443 2 9 + 1 .4330127018 .8739103171 4.77872 2.52879 2 1 + 3 .4330127018 .8739103171 4.77872 2.52879 2 3 + 5 .4554980039 .8217922244 5.02687 2.66010 2 5 + 6 .4663458283 .8026762440 5.14659 2.72345 2 6 + 4 .4663458283 .8026762440 5.14659 2.72345 2 4 + 2 .6017123287 .6288956525 6.64049 3.51400 2 2 + 3 8 .3818813079 .9507597573 4.21444 2.23018 3 8 + 7 .3818813079 .9507597573 4.21444 2.23018 3 7 + 9 .3911705914 .9281816873 4.31695 2.28443 3 9 + 1 .4330127018 .8739103171 4.77872 2.52879 3 1 + 2 .4330127018 .8739103171 4.77872 2.52879 3 2 + 6 .4554980039 .8217922244 5.02687 2.66010 3 6 + 4 .4663458283 .8026762440 5.14659 2.72345 3 4 + 5 .4663458283 .8026762440 5.14659 2.72345 3 5 + 3 .6017123287 .6288956525 6.64049 3.51400 3 3 + 4 9 .4080000000 .8798721321 4.50268 2.38272 4 9 + 8 .4269798180 .8407606514 4.71214 2.49356 4 8 + 7 .4269798180 .8407606514 4.71214 2.49356 4 7 + 1 .4554980039 .8217922244 5.02687 2.66010 4 1 + 3 .4663458283 .8026762440 5.14659 2.72345 4 3 + 2 .4663458283 .8026762440 5.14659 2.72345 4 2 + 5 .5247780483 .7055081084 5.79145 3.06470 4 5 + 6 .5247780483 .7055081084 5.79145 3.06470 4 6 + 4 .6017123287 .6153026130 6.64049 3.51400 4 4 + 5 9 .4080000000 .8798721321 4.50268 2.38272 5 9 + 8 .4269798180 .8407606514 4.71214 2.49356 5 8 + 7 .4269798180 .8407606514 4.71214 2.49356 5 7 + 2 .4554980039 .8217922244 5.02687 2.66010 5 2 + 1 .4663458283 .8026762440 5.14659 2.72345 5 1 + 3 .4663458283 .8026762440 5.14659 2.72345 5 3 + 4 .5247780483 .7055081084 5.79145 3.06470 5 4 + 6 .5247780483 .7055081084 5.79145 3.06470 5 6 + 5 .6017123287 .6153026130 6.64049 3.51400 5 5 + 6 9 .4080000000 .8798721321 4.50268 2.38272 6 9 + 7 .4269798180 .8407606514 4.71214 2.49356 6 7 + 8 .4269798180 .8407606514 4.71214 2.49356 6 8 + 3 .4554980039 .8217922244 5.02687 2.66010 6 3 + 2 .4663458283 .8026762440 5.14659 2.72345 6 2 + 1 .4663458283 .8026762440 5.14659 2.72345 6 1 + 5 .5247780483 .7055081084 5.79145 3.06470 6 5 + 4 .5247780483 .7055081084 5.79145 3.06470 6 4 + 6 .6017123287 .6153026130 6.64049 3.51400 6 6 + 7 1 .3818813079 .9507597573 4.21444 2.23018 7 1 + 3 .3818813079 .9507597573 4.21444 2.23018 7 3 + 2 .3818813079 .9507597573 4.21444 2.23018 7 2 + 6 .4269798180 .8407606514 4.71214 2.49356 7 6 + 4 .4269798180 .8407606514 4.71214 2.49356 7 4 + 5 .4269798180 .8407606514 4.71214 2.49356 7 5 + 8 .5773502691 .6023041994 6.37163 3.37172 7 8 + 7 .6017123287 .5779181762 6.64049 3.51400 7 7 + 9 .6510359168 .5341341125 7.18483 3.80204 7 9 + 8 2 .3818813079 .9507597573 4.21444 2.23018 8 2 + 3 .3818813079 .9507597573 4.21444 2.23018 8 3 + 1 .3818813079 .9507597573 4.21444 2.23018 8 1 + 5 .4269798180 .8407606514 4.71214 2.49356 8 5 + 4 .4269798180 .8407606514 4.71214 2.49356 8 4 + 6 .4269798180 .8407606514 4.71214 2.49356 8 6 + 7 .5773502691 .6023041994 6.37163 3.37172 8 7 + 8 .6017123287 .5779181762 6.64049 3.51400 8 8 + 9 .6510359168 .5341341125 7.18483 3.80204 8 9 + 9 2 .3911705914 .9281816873 4.31695 2.28443 9 2 + 1 .3911705914 .9281816873 4.31695 2.28443 9 1 + 3 .3911705914 .9281816873 4.31695 2.28443 9 3 + 6 .4080000000 .8798721321 4.50268 2.38272 9 6 + 4 .4080000000 .8798721321 4.50268 2.38272 9 4 + 5 .4080000000 .8798721321 4.50268 2.38272 9 5 + 9 .6017123287 .5779181762 6.64049 3.51400 9 9 + 7 .6510359168 .5341341125 7.18483 3.80204 9 7 + 8 .6510359168 .5341341125 7.18483 3.80204 9 8 + TIME: COUNTN: 0.007m in, 0.000m added, 0.007m total + TIME: ORDINSTEP: 0.007m in, 0.001m added, 0.008m total + TIME: INIT_GAUNT: 0.008m in, 0.000m added, 0.008m total + Readpot: + 2 spins in the input potential + 81 harmonics in the input potential for type 1 + 81 harmonics in the input potential for type 2 + 81 harmonics in the input potential for type 3 + 81 harmonics in the input potential for type 4 + 81 harmonics in the input potential for type 5 + 81 harmonics in the input potential for type 6 + 81 harmonics in the input potential for type 7 + 81 harmonics in the input potential for type 8 + 81 harmonics in the input potential for type 9 + 69629 stars in the input potential + TIME: GETPOT: 0.008m in, 0.003m added, 0.011m total + TIME: GETEP: 0.011m in, 0.000m added, 0.011m total + + Muffin tin energies + + type smt nmt sws nws + 1 2.0880900 543 2.0880900 543 + spin Q xl vinf + 1 0.0000000 0.4356307 0.0642959 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222416034 .222416034 .990331073 -1.00000000 2.93975577 -6.35265350 + 3 -6.75920386 -6.75920386 -6.72961053 -6.35265350 -6.72961053 -6.35265350 + 1 4 .387729371 1.16487078 2.03761100 -1.09458044 3.82032149 -5.19619070 + 3 -3.93397463 -3.89726042 -3.82043428 -5.19619070 -3.82043428 -5.19619070 + 2 3 -.686904870 .372800678 .678794945 -1.87041588 + 3 4 -.039119632 3.85664515 4.97351257 -1.36874690 + 4 5 .170844152 6.67510587 8.08631264 -1.43227702 + 5 6 .329484349 9.92364120 11.5947986 -1.50333070 + 6 7 .466947968 13.6488050 15.5706201 -1.57431962 + 7 8 .593360821 17.8611179 20.0307398 -1.64381684 + 8 9 .713264247 22.5631990 24.9802814 -1.71150732 + spin Q xl vinf + 2 0.0000000 0.4435392 0.0975935 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222632998 .222632998 .989502484 -1.00000000 2.93769533 -6.36394980 + 3 -6.77333978 -6.77333978 -6.74390875 -6.36394980 -6.74390875 -6.36394980 + 1 4 .388210109 1.16477876 2.03697005 -1.09513412 3.82035413 -5.21043452 + 3 -3.94692951 -3.91055625 -3.83421106 -5.21043452 -3.83421106 -5.21043452 + 2 3 -.687861102 .364148897 .668870025 -1.88901528 + 3 4 -.034450742 3.85810235 4.97420789 -1.36987217 + 4 5 .176838390 6.67783929 8.08852358 -1.43308543 + 5 6 .336404698 9.92715443 11.5978916 -1.50399722 + 6 7 .474585116 13.6529054 15.5743603 -1.57489596 + 7 8 .601576853 17.8656974 20.0349993 -1.64432756 + 8 9 .721959467 22.5681863 24.9849778 -1.71196686 + + type smt nmt sws nws + 2 2.0880900 543 2.0880900 543 + spin Q xl vinf + 1 0.0000000 0.4356145 0.0643427 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222504121 .222504121 .990416889 -1.00000000 2.93983937 -6.35270013 + 3 -6.75923054 -6.75923054 -6.72963880 -6.35270013 -6.72963880 -6.35270013 + 1 4 .387810458 1.16495275 2.03769231 -1.09458063 3.82041048 -5.19624712 + 3 -3.93398875 -3.89727732 -3.82045577 -5.19624712 -3.82045577 -5.19624712 + 2 3 -.686829793 .372827114 .678804743 -1.87047565 + 3 4 -.039018907 3.85674295 4.97360667 -1.36874621 + 4 5 .170944867 6.67520770 8.08641289 -1.43227601 + 5 6 .329584091 9.92374433 11.5949009 -1.50332967 + 6 7 .467046585 13.6489085 15.5707233 -1.57431861 + 7 8 .593458361 17.8612215 20.0308433 -1.64381588 + 8 9 .713360814 22.5633023 24.9803848 -1.71150642 + spin Q xl vinf + 2 0.0000000 0.4435353 0.0976914 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222707496 .222707496 .989571478 -1.00000000 2.93775789 -6.36403061 + 3 -6.77342862 -6.77342862 -6.74399973 -6.36403061 -6.74399973 -6.36403061 + 1 4 .388278073 1.16484592 2.03703476 -1.09513583 3.82042819 -5.21053379 + 3 -3.94700171 -3.91063235 -3.83429341 -5.21053379 -3.83429341 -5.21053379 + 2 3 -.687804177 .364131537 .668831188 -1.88913390 + 3 4 -.034349723 3.85819088 4.97429007 -1.36987445 + 4 5 .176943251 6.67793585 8.08861671 -1.43308649 + 5 6 .336511184 9.92725467 11.5979896 -1.50399786 + 6 7 .474692431 13.6530078 15.5744611 -1.57489638 + 7 8 .601684632 17.8658013 20.0351019 -1.64432785 + 8 9 .722067518 22.5682912 24.9850817 -1.71196707 + + type smt nmt sws nws + 3 2.0880900 543 2.0880900 543 + spin Q xl vinf + 1 0.0000000 0.4356306 0.0642955 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222416030 .222416030 .990331069 -1.00000000 2.93975576 -6.35265347 + 3 -6.75920386 -6.75920386 -6.72961053 -6.35265347 -6.72961053 -6.35265347 + 1 4 .387729365 1.16487078 2.03761099 -1.09458044 3.82032148 -5.19619067 + 3 -3.93397463 -3.89726042 -3.82043428 -5.19619067 -3.82043428 -5.19619067 + 2 3 -.686904875 .372800677 .678794940 -1.87041583 + 3 4 -.039119641 3.85664515 4.97351256 -1.36874689 + 4 5 .170844141 6.67510586 8.08631263 -1.43227701 + 5 6 .329484336 9.92364119 11.5947986 -1.50333070 + 6 7 .466947954 13.6488050 15.5706200 -1.57431961 + 7 8 .593360805 17.8611179 20.0307398 -1.64381683 + 8 9 .713264229 22.5631990 24.9802814 -1.71150732 + spin Q xl vinf + 2 0.0000000 0.4435391 0.0975932 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .222632995 .222632995 .989502481 -1.00000000 2.93769533 -6.36394978 + 3 -6.77333978 -6.77333978 -6.74390875 -6.36394978 -6.74390875 -6.36394978 + 1 4 .388210105 1.16477876 2.03697005 -1.09513412 3.82035413 -5.21043450 + 3 -3.94692951 -3.91055625 -3.83421106 -5.21043450 -3.83421106 -5.21043450 + 2 3 -.687861106 .364148897 .668870022 -1.88901524 + 3 4 -.034450750 3.85810235 4.97420789 -1.36987217 + 4 5 .176838381 6.67783928 8.08852358 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7 .445074139 14.1323387 16.1256387 -1.58477384 + 7 8 .589245239 18.5469531 20.8010983 -1.65269655 + 8 9 .723931138 23.4704481 25.9845280 -1.71922023 + spin Q xl vinf + 2 0.0000000 0.5006802 0.1117749 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 4 .845986967 .845986967 1.70636576 -1.00000000 3.75978749 -5.16469134 + 3 -4.60268711 -4.60268711 -4.44128276 -5.16469134 -4.44128276 -5.16469134 + 1 4 1.15479827 1.91329294 2.80818612 -1.07188114 4.50334138 -4.18280303 + 3 -2.78383465 -2.62395253 -2.33982270 -4.18280303 -2.33982270 -4.18280303 + 2 3 -.983726791 .301270083 .754404080 -1.75932244 + 3 4 -.307601888 3.66579542 4.79937389 -1.39336260 + 4 5 -.051940143 6.65622915 8.10733015 -1.44784873 + 5 6 .135425342 10.0768647 11.8049206 -1.51507750 + 6 7 .293795368 13.9870955 15.9802903 -1.58382498 + 7 8 .436646211 18.4016312 20.6559212 -1.65180564 + 8 9 .570136952 23.3248828 25.8392914 -1.71838589 + + type smt nmt sws nws + 7 1.9188321 517 1.9188321 517 + spin Q xl vinf + 1 0.0000000 0.6309569 0.1838313 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 3 -.985145705 -.985145705 -.238282130 -1.00000000 + 1 3 -.890054217 -.084595943 .807682804 -1.16535702 + 2 3 -.913141178 1.27362131 2.24159669 -1.33403737 + 3 4 -.517302838 4.14292692 5.51114713 -1.36891093 + 4 5 -.274060100 7.42495885 9.11082024 -1.43769986 + 5 6 -.079803206 11.2575738 13.2422820 -1.50944582 + 6 7 .090813068 15.6649159 17.9425209 -1.58033568 + 7 8 .247905336 20.6529135 23.2219175 -1.64952641 + 8 9 .396466188 26.2224280 29.0832855 -1.71686003 + spin Q xl vinf + 2 0.0000000 0.6301041 0.1953223 + L n e(d~L) e(d=0) e(c) d(c) e(d=do) do + 0 3 -.970062032 -.970062032 -.223664123 -1.00000000 + 1 3 -.874624071 -.069449801 .822305283 -1.16535067 + 2 3 -.897450426 1.28834014 2.25535219 -1.33413635 + 3 4 -.501220710 4.15910164 5.52706896 -1.36880983 + 4 5 -.258143922 7.44145388 9.12729844 -1.43758110 + 5 6 -.064099527 11.2741033 13.2588946 -1.50933218 + 6 7 .106334748 15.6813752 17.9591052 -1.58023261 + 7 8 .263283458 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.014403258 .134181739 .749225380 + up 3 .014230222 .133355162 .750010100 + 2 1 down 3 .011476705 -.114938519 -.753819712 + up 3 .011357959 -.114333880 -.753675920 + 2 down 3 .010080460 -.108116687 -.749236581 + up 3 .009926142 -.107297138 -.748733299 + 3 1 down 4 .001945401 -.055584343 -.633610181 + up 4 .001936341 -.055460994 -.633329651 + 2 down 4 .001553757 -.050361705 -.621086338 + up 4 .001543260 -.050206068 -.620661977 + 4 1 down 5 .000744401 -.037961043 -.572311823 + up 5 .000742037 -.037907351 -.572115078 + 2 down 5 .000532162 -.032905052 -.553268333 + up 5 .000527056 -.032770550 -.552694436 + 5 1 down 6 .000364478 -.028664364 -.529146644 + up 6 .000363575 -.028634258 -.529000972 + 2 down 6 .000257930 -.024803074 -.510036686 + up 6 .000255969 -.024724799 -.509604966 + 6 1 down 7 .000202765 -.022788969 -.495422285 + up 7 .000202415 -.022772762 -.495325271 + 2 down 7 .000153446 -.020306415 -.480529058 + up 7 .000152375 -.020248321 -.480151414 + 7 1 down 8 .000123051 -.018761871 -.467969874 + up 8 .000122889 -.018751875 -.467899216 + 2 down 8 .000099595 -.017201782 -.457039526 + up 8 .000098683 -.017137525 -.456563504 + 8 1 down 9 .000079481 -.015835335 -.444925403 + up 9 .000079409 -.015829698 -.444879255 + 2 down 9 .000066949 -.014765455 -.436338971 + up 9 .000066595 -.014733905 -.436073996 + 9 0 1 down 3 .018472189 -.153731505 -.752159668 + up 3 .018408886 -.153447672 -.752917710 + 2 down 3 .018268002 -.152901333 -.753343889 + up 3 .018255978 -.152825109 -.753793345 + 1 1 down 3 .014744438 .135732609 .747804957 + up 3 .014560048 .134867604 .748655180 + 2 down 3 .014343825 .133905030 .749091054 + up 3 .014173142 .133090430 .749819358 + 2 1 down 3 .011406465 -.114604272 -.753391253 + up 3 .011322328 -.114167136 -.753307711 + 2 down 3 .010074487 -.108086320 -.748993272 + up 3 .009933104 -.107336050 -.748522877 + 3 1 down 4 .001941209 -.055532751 -.633427856 + up 4 .001934347 -.055438078 -.633207502 + 2 down 4 .001572006 -.050620172 -.621704306 + up 4 .001552597 -.050340343 -.620956378 + 4 1 down 5 .000744531 -.037964806 -.572289778 + up 5 .000741848 -.037904380 -.572070190 + 2 down 5 .000547843 -.033311743 -.554922370 + up 5 .000539651 -.033099584 -.554037014 + 5 1 down 6 .000364832 -.028676734 -.529182118 + up 6 .000363905 -.028645870 -.529033182 + 2 down 6 .000260775 -.024916669 -.510634478 + up 6 .000258946 -.024844138 -.510236082 + 6 1 down 7 .000203052 -.022802821 -.495486995 + up 7 .000202845 -.022793337 -.495427746 + 2 down 7 .000154664 -.020372884 -.480944029 + up 7 .000153865 -.020329791 -.480663797 + 7 1 down 8 .000123236 -.018773762 -.468040527 + up 8 .000123057 -.018762754 -.467963145 + 2 down 8 .000097567 -.017058221 -.455973189 + up 8 .000097136 -.017027635 -.455743262 + 8 1 down 9 .000079636 -.015848207 -.445018775 + up 9 .000079534 -.015840042 -.444953069 + 2 down 9 .000066348 -.014711674 -.435885237 + up 9 .000065918 -.014673015 -.435559763 + TIME: xmt: 0.012m in, 0.002m added, 0.013m total + TIME: CONVOPOT: 0.015m in, 0.001m added, 0.016m total + + splitting parameters for structure functions. + nstgm gcut nstrm rcut lmx t2 eta + 440 3.3290908 440 29.2054764 10 -0.2000000 0.2188720 + -1.1000000 0.2147439 + -2.0000000 0.2133636 + EIGEN: Allocating arrays for the diagonalization. + EIGEN: Starting the k-point loop. + TIME: EIGEN: 0.016m in, 4.762m added, 4.778m total + + Cpulog for EIGEN: + FC+VI FC junk STRC O+T Int + 1.8570 .00085 .10394 .02356 + O+H Mt Diag + 2.3871 .28356 .01749 + + Electron entropy + T = 315.786772 K + S/k = .621530830 + N = 110.999999 + + Eigenvalue sum: -138.516697851888 + fermi energy = 8.9834500346074E-01 + D(ef) = 9.2783374748218E+01 + eigenvalues within 1127.99999 mRy of E Fermi ...496201 + + TIME: FERMI: 4.778m in, 0.023m added, 4.801m total + TIME: EIGEN0: 0.016m in, 4.784m added, 4.801m total + + + +---------------------------- BRIANNA --------------------------------+ + + Warning: Found a dmft_lock_file. You may already be running a calculation in th + is directory! + *********************************************** + Initialization of the DMFT code + *********************************************** + + Readin: Setting the temperature to 2.000000000000000E-003 + Readin: Setting the number of matsubara frequencies to 1 1 0 0 + Readin: Info: Since nmats_tail < 1 the dynamical part of the asymptotics can not be calculated. + Readin: No or static self-energy => Setting sigma_acc = 10 for faster CSC convergence. + Readin: Changing mixing%sigdiff_factor to 0d0. The chemical potential will be + converged before a new self-energy is calculated. To only run the solver once + per csc-iteration, set sig_acc to a high value. + + *********************************************** + Formated and processed input data + *********************************************** + matsubara + 1 1 0 0 ! nmats nmats_head nmats_log nmats_tail + + energymesh + 1001 -1.00 1.00 0.010 ! nemesh emin emax eim + + inputoutput + T T ! readsig csc + + convergency + 1.00E-06 1.00E+01 999 999 ! ndelta sigma_acc maxiter maxsolveriter + + projection + 1 ! basis_type + + mixing + 3 0.15000 0.00000 ! mix_method max_slope sigdiff_factor + + cluster ! ID: 0102010100-obs + 1 ! ntot [eV] [UJ] [Cf] [irrXX] [Virtual] [IdXX] [Cpa XX] + 1 2 1 1 0 ! id + + cluster ! ID: 0101010100-obs + 1 ! ntot [eV] [UJ] [Cf] [irrXX] [Virtual] [IdXX] [Cpa XX] + 1 1 1 1 0 ! id + + cluster ! ID: 0100010100-obs + 1 ! ntot [eV] [UJ] [Cf] [irrXX] [Virtual] [IdXX] [Cpa XX] + 1 0 1 1 0 ! id + + cluster ! ID: 0202010100-obs + 1 ! ntot [eV] [UJ] [Cf] [irrXX] [Virtual] [IdXX] [Cpa XX] + 2 2 1 1 0 ! id + + cluster ! ID: 0201010100-obs + 1 ! ntot [eV] [UJ] [Cf] [irrXX] [Virtual] [IdXX] [Cpa XX] + 2 1 1 1 0 ! id + + cluster ! ID: 0200010100-obs + 1 ! ntot [eV] [UJ] [Cf] [irrXX] [Virtual] [IdXX] [Cpa XX] + 2 0 1 1 0 ! id + + cluster ! ID: 0302010100-obs + 1 ! ntot [eV] [UJ] [Cf] [irrXX] [Virtual] [IdXX] [Cpa XX] + 3 2 1 1 0 ! id + + cluster ! ID: 0301010100-obs + 1 ! ntot [eV] [UJ] [Cf] [irrXX] [Virtual] [IdXX] [Cpa XX] + 3 1 1 1 0 ! id + + cluster ! ID: 0300010100-obs + 1 ! ntot [eV] [UJ] [Cf] [irrXX] [Virtual] [IdXX] [Cpa XX] + 3 0 1 1 0 ! id + + cluster ! ID: 0402010100-obs + 1 ! ntot [eV] [UJ] [Cf] [irrXX] [Virtual] [IdXX] [Cpa XX] + 4 2 1 1 0 ! id + + cluster ! ID: 0401010100-obs + 1 ! ntot [eV] [UJ] [Cf] [irrXX] [Virtual] [IdXX] [Cpa XX] + 4 1 1 1 0 ! id + + cluster ! ID: 0400010100-obs + 1 ! ntot [eV] [UJ] [Cf] [irrXX] [Virtual] [IdXX] [Cpa XX] + 4 0 1 1 0 ! id + + cluster ! ID: 0502010100-obs + 1 ! ntot [eV] [UJ] [Cf] [irrXX] [Virtual] [IdXX] [Cpa XX] + 5 2 1 1 0 ! id + + cluster ! ID: 0501010100-obs + 1 ! ntot [eV] [UJ] [Cf] [irrXX] [Virtual] [IdXX] [Cpa XX] + 5 1 1 1 0 ! id + + cluster ! ID: 0500010100-obs + 1 ! ntot [eV] [UJ] [Cf] [irrXX] [Virtual] [IdXX] [Cpa XX] + 5 0 1 1 0 ! id + + cluster ! ID: 0602010100-obs + 1 ! ntot [eV] [UJ] [Cf] [irrXX] [Virtual] [IdXX] [Cpa XX] + 6 2 1 1 0 ! id + + cluster ! ID: 0601010100-obs + 1 ! ntot [eV] [UJ] [Cf] [irrXX] [Virtual] [IdXX] [Cpa XX] + 6 1 1 1 0 ! id + + cluster ! ID: 0600010100-obs + 1 ! ntot [eV] [UJ] [Cf] [irrXX] [Virtual] [IdXX] [Cpa XX] + 6 0 1 1 0 ! id + + cluster ! ID: 0701010100-obs + 1 ! ntot [eV] [UJ] [Cf] [irrXX] [Virtual] [IdXX] [Cpa XX] + 7 1 1 1 0 ! id + + cluster ! ID: 0700010100-obs + 1 ! ntot [eV] [UJ] [Cf] [irrXX] [Virtual] [IdXX] [Cpa XX] + 7 0 1 1 0 ! id + + cluster ! ID: 0801010100-obs + 1 ! ntot [eV] [UJ] [Cf] [irrXX] [Virtual] [IdXX] [Cpa XX] + 8 1 1 1 0 ! id + + cluster ! ID: 0800010100-obs + 1 ! ntot [eV] [UJ] [Cf] [irrXX] [Virtual] [IdXX] [Cpa XX] + 8 0 1 1 0 ! id + + cluster ! ID: 0901010100-obs + 1 ! ntot [eV] [UJ] [Cf] [irrXX] [Virtual] [IdXX] [Cpa XX] + 9 1 1 1 0 ! id + + cluster ! ID: 0900010100-obs + 1 ! ntot [eV] [UJ] [Cf] [irrXX] [Virtual] [IdXX] [Cpa XX] + 9 0 1 1 0 ! id + + + *********************************************** + Initialization of cluster 0102010100-obs + *********************************************** + + *********************************************** + Initialization of cluster 0101010100-obs + *********************************************** + + *********************************************** + Initialization of cluster 0100010100-obs + *********************************************** + + *********************************************** + Initialization of cluster 0202010100-obs + *********************************************** + + *********************************************** + Initialization of cluster 0201010100-obs + *********************************************** + + *********************************************** + Initialization of cluster 0200010100-obs + *********************************************** + + *********************************************** + Initialization of cluster 0302010100-obs + *********************************************** + + *********************************************** + Initialization of cluster 0301010100-obs + *********************************************** + + *********************************************** + Initialization of cluster 0300010100-obs + *********************************************** + + *********************************************** + Initialization of cluster 0402010100-obs + *********************************************** + + *********************************************** + Initialization of cluster 0401010100-obs + *********************************************** + + *********************************************** + Initialization of cluster 0400010100-obs + *********************************************** + + *********************************************** + Initialization of cluster 0502010100-obs + *********************************************** + + *********************************************** + Initialization of cluster 0501010100-obs + *********************************************** + + *********************************************** + Initialization of cluster 0500010100-obs + *********************************************** + + *********************************************** + Initialization of cluster 0602010100-obs + *********************************************** + + *********************************************** + Initialization of cluster 0601010100-obs + *********************************************** + + *********************************************** + Initialization of cluster 0600010100-obs + *********************************************** + + *********************************************** + Initialization of cluster 0701010100-obs + *********************************************** + + *********************************************** + Initialization of cluster 0700010100-obs + *********************************************** + + *********************************************** + Initialization of cluster 0801010100-obs + *********************************************** + + *********************************************** + Initialization of cluster 0800010100-obs + *********************************************** + + *********************************************** + Initialization of cluster 0901010100-obs + *********************************************** + + *********************************************** + Initialization of cluster 0900010100-obs + *********************************************** + + *********************************************** + ID 0102010100-obs Spherically averaged Coloumb parameters + *********************************************** + *********************************************** + ID 0101010100-obs Spherically averaged Coloumb parameters + *********************************************** + *********************************************** + ID 0100010100-obs Spherically averaged Coloumb parameters + *********************************************** + *********************************************** + ID 0202010100-obs Spherically averaged Coloumb parameters + *********************************************** + *********************************************** + ID 0201010100-obs Spherically averaged Coloumb parameters + *********************************************** + *********************************************** + ID 0200010100-obs Spherically averaged Coloumb parameters + *********************************************** + *********************************************** + ID 0302010100-obs Spherically averaged Coloumb parameters + *********************************************** + *********************************************** + ID 0301010100-obs Spherically averaged Coloumb parameters + *********************************************** + *********************************************** + ID 0300010100-obs Spherically averaged Coloumb parameters + *********************************************** + *********************************************** + ID 0402010100-obs Spherically averaged Coloumb parameters + *********************************************** + *********************************************** + ID 0401010100-obs Spherically averaged Coloumb parameters + *********************************************** + *********************************************** + ID 0400010100-obs Spherically averaged Coloumb parameters + *********************************************** + *********************************************** + ID 0502010100-obs Spherically averaged Coloumb parameters + *********************************************** + *********************************************** + ID 0501010100-obs Spherically averaged Coloumb parameters + *********************************************** + *********************************************** + ID 0500010100-obs Spherically averaged Coloumb parameters + *********************************************** + *********************************************** + ID 0602010100-obs Spherically averaged Coloumb parameters + *********************************************** + *********************************************** + ID 0601010100-obs Spherically averaged Coloumb parameters + *********************************************** + *********************************************** + ID 0600010100-obs Spherically averaged Coloumb parameters + *********************************************** + *********************************************** + ID 0701010100-obs Spherically averaged Coloumb parameters + *********************************************** + *********************************************** + ID 0700010100-obs Spherically averaged Coloumb parameters + *********************************************** + *********************************************** + ID 0801010100-obs Spherically averaged Coloumb parameters + *********************************************** + *********************************************** + ID 0800010100-obs Spherically averaged Coloumb parameters + *********************************************** + *********************************************** + ID 0901010100-obs Spherically averaged Coloumb parameters + *********************************************** + *********************************************** + ID 0900010100-obs Spherically averaged Coloumb parameters + *********************************************** + + *********************************************** + ID 0102010100-obs Initial local properties + *********************************************** + + ID 0102010100-obs Local hamiltonian: + Real part: + 0.83502751320 -0.00000000101 -0.00072289359 -0.00000000031 -0.00410242106 0.00000000000 0.00000081459 -0.00000000000 0.00000268023 0.00000000000 + -0.00000000101 0.84019015387 -0.00000000014 0.00340670183 0.00000000037 0.00779294341 0.00000000000 0.00000046439 -0.00000000000 0.00000268296 + -0.00072289359 -0.00000000014 0.82999179824 0.00000000013 -0.00072308821 0.00000000000 0.00955822387 0.00000000000 0.00000040557 0.00000000000 + -0.00000000031 0.00340670183 0.00000000013 0.83241205131 0.00000000110 0.00000136009 -0.00000000000 0.00955821419 -0.00000000000 0.00000084505 + -0.00410242106 0.00000000037 -0.00072308821 0.00000000110 0.81944132086 -0.00000000000 0.00000129488 0.00000000000 0.00779290572 -0.00000000000 + 0.00000000000 0.00779294341 0.00000000000 0.00000136009 -0.00000000000 0.80845589455 -0.00000000071 0.00061510281 0.00000000026 -0.00045418537 + 0.00000081459 0.00000000000 0.00955822387 -0.00000000000 0.00000129488 -0.00000000071 0.81782784212 0.00000000018 0.00193450550 -0.00000000019 + -0.00000000000 0.00000046439 0.00000000000 0.00955821419 0.00000000000 0.00061510281 0.00000000018 0.82079332158 -0.00000000020 0.00061532301 + 0.00000268023 -0.00000000000 0.00000040557 -0.00000000000 0.00779290572 0.00000000026 0.00193450550 -0.00000000020 0.82562365622 0.00000000080 + 0.00000000000 0.00000268296 0.00000000000 0.00000084505 -0.00000000000 -0.00045418537 -0.00000000019 0.00061532301 0.00000000080 0.82407770970 + Imag part: + 0.00000000000 -0.00000000139 0.00126015803 0.00000000004 -0.00713163135 0.00000000000 -0.00000141111 0.00000000000 0.00000464199 -0.00000000000 + 0.00000000139 0.00000000000 -0.00000000026 -0.00591727750 -0.00000000004 -0.00000000003 -0.00000000000 -0.00000080452 -0.00000000000 0.00000464662 + -0.00126015803 0.00000000026 0.00000000000 0.00000000021 0.00126049544 0.00000000000 0.00000000003 0.00000000000 -0.00000070261 -0.00000000000 + -0.00000000004 0.00591727750 -0.00000000021 0.00000000000 0.00000000153 0.00000235598 -0.00000000000 0.00000000003 0.00000000000 -0.00000146394 + 0.00713163135 0.00000000004 -0.00126049544 -0.00000000153 0.00000000000 0.00000000000 0.00000224299 0.00000000000 -0.00000000002 0.00000000000 + -0.00000000000 0.00000000003 -0.00000000000 -0.00000235598 -0.00000000000 0.00000000000 -0.00000000084 -0.00109511784 -0.00000000038 -0.00081129297 + 0.00000141111 0.00000000000 -0.00000000003 0.00000000000 -0.00000224299 0.00000000084 0.00000000000 0.00000000047 -0.00335325709 0.00000000038 + -0.00000000000 0.00000080452 0.00000000000 -0.00000000003 -0.00000000000 0.00109511784 -0.00000000047 0.00000000000 -0.00000000053 -0.00109549946 + -0.00000464199 0.00000000000 0.00000070261 -0.00000000000 0.00000000002 0.00000000038 0.00335325709 0.00000000053 0.00000000000 0.00000000097 + 0.00000000000 -0.00000464662 0.00000000000 0.00000146394 -0.00000000000 0.00081129297 -0.00000000038 0.00109549946 -0.00000000097 0.00000000000 + + ID 0102010100-obs Local overlap matrix before normalization (close to 1) + Real part: + 0.97687669394 -0.00000000000 -0.00002866888 -0.00000000000 -0.00006309642 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 + -0.00000000000 0.97700497879 -0.00000000000 0.00002424389 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 + -0.00002866888 -0.00000000000 0.97668280022 0.00000000000 -0.00002866888 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 + -0.00000000000 0.00002424389 0.00000000000 0.97700497879 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 + -0.00006309642 0.00000000000 -0.00002866888 0.00000000000 0.97687669394 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 + 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.97737989958 -0.00000000000 -0.00002858770 -0.00000000000 -0.00006248047 + 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00000000000 0.97750659130 -0.00000000000 0.00002422905 -0.00000000000 + 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00002858770 -0.00000000000 0.97718795327 -0.00000000000 -0.00002858770 + 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00000000000 0.00002422905 -0.00000000000 0.97750659130 -0.00000000000 + 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00006248047 -0.00000000000 -0.00002858770 -0.00000000000 0.97737989958 + Imag part: + 0.00000000000 0.00000000000 0.00004965863 0.00000000000 -0.00010928147 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 + -0.00000000000 0.00000000000 0.00000000000 -0.00004199144 -0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 + -0.00004965863 -0.00000000000 0.00000000000 -0.00000000000 0.00004965863 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 + -0.00000000000 0.00004199144 0.00000000000 0.00000000000 -0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 + 0.00010928147 0.00000000000 -0.00004965863 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 + 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00004951917 0.00000000000 -0.00010821287 + 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00000000000 0.00000000000 -0.00000000000 -0.00004196520 0.00000000000 + 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00004951917 0.00000000000 0.00000000000 0.00000000000 0.00004951917 + 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 -0.00000000000 0.00004196520 -0.00000000000 0.00000000000 -0.00000000000 + 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00000000000 0.00010821287 -0.00000000000 -0.00004951917 0.00000000000 0.00000000000 + *********************************************** + ID 0101010100-obs Initial local properties + *********************************************** + + ID 0101010100-obs Local hamiltonian: + Real part: + 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local properties + *********************************************** + + ID 0600010100-obs Local hamiltonian: + Real part: + 4.80854105904 0.00000000000 + 0.00000000000 4.65466201752 + Imag part: + 0.00000000000 -0.00000000000 + 0.00000000000 0.00000000000 + + ID 0600010100-obs Local overlap matrix before normalization (close to 1) + Real part: + 0.96960594929 0.00000000000 + 0.00000000000 0.96967317330 + Imag part: + 0.00000000000 0.00000000000 + 0.00000000000 0.00000000000 + *********************************************** + ID 0701010100-obs Initial local properties + *********************************************** + + ID 0701010100-obs Local hamiltonian: + Real part: + 2.27094953512 -0.00000000018 0.00001422406 0.00000000000 -0.00000000001 0.00000000000 + -0.00000000018 2.26944888531 0.00000000017 0.00692027025 0.00000000000 0.00000000000 + 0.00001422406 0.00000000017 2.26114349471 -0.00000000000 0.00692030127 -0.00000000000 + 0.00000000000 0.00692027025 -0.00000000000 2.26847196184 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*********************************************** + + ID 0700010100-obs Local hamiltonian: + Real part: + 1.32691354270 0.00000000000 + 0.00000000000 1.33706609538 + Imag part: + 0.00000000000 0.00000000000 + -0.00000000000 0.00000000000 + + ID 0700010100-obs Local overlap matrix before normalization (close to 1) + Real part: + 0.91914054292 0.00000000000 + 0.00000000000 0.91840800221 + Imag part: + 0.00000000000 0.00000000000 + 0.00000000000 0.00000000000 + *********************************************** + ID 0801010100-obs Initial local properties + *********************************************** + + ID 0801010100-obs Local hamiltonian: + Real part: + 2.27094953590 0.00000000044 0.00001616364 -0.00000000000 0.00000000000 0.00000000000 + 0.00000000044 2.26944888566 -0.00000000044 0.00692027025 -0.00000000000 -0.00000000001 + 0.00001616364 -0.00000000044 2.26114349501 0.00000000000 0.00692030127 -0.00000000000 + -0.00000000000 0.00692027025 0.00000000000 2.26847196253 0.00000000040 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1.530365E-01 + ID:0202010100-o Total Spin moment [S] (mu_B): 1.530365E-01 1.530365E-01 + ID:0202010100-o Orbital moment [Lx] (mu_B): -2.089168E-10 -2.089168E-10 + ID:0202010100-o Orbital moment [Ly] (mu_B): 1.401290E-09 1.401290E-09 + ID:0202010100-o Orbital moment [Lz] (mu_B): 6.179451E-03 6.179451E-03 + ID:0202010100-o Total Orbital moment [L] (mu_B): 6.179451E-03 6.179451E-03 + ID:0202010100-o Total moment [Jx=Lx+Sx] (mu_B): -2.934353E-10 -2.934353E-10 + ID:0202010100-o Total moment [Jy=Ly+Sy] (mu_B): 1.921687E-09 1.921687E-09 + ID:0202010100-o Total moment [Jz=Lz+Sz] (mu_B): 1.592160E-01 1.592160E-01 + ID:0202010100-o Total moment [J=L+S] (mu_B): 1.592160E-01 1.592160E-01 + ID:0202010100-o Direction of S (Cartesian): -0.00000000 0.00000000 1.00000000 + ID:0202010100-o Direction of L (Cartesian): -0.00000003 0.00000023 1.00000000 + ID:0202010100-o Direction of J (Cartesian): -0.00000000 0.00000001 1.00000000 + ID:0202010100-o Angle between L and S vec (deg): 0.00001295 + + + ID 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Cartesian Spin axis + ID:0201010100-o Spin moment [Sx] (mu_B): 1.991945E-11 1.991945E-11 + ID:0201010100-o Spin moment [Sy] (mu_B): -3.662457E-11 -3.662457E-11 + ID:0201010100-o Spin moment [Sz] (mu_B): -9.869751E-03 -9.869751E-03 + ID:0201010100-o Total Spin moment [S] (mu_B): 9.869751E-03 9.869751E-03 + ID:0201010100-o Orbital moment [Lx] (mu_B): -1.053900E-10 -1.053900E-10 + ID:0201010100-o Orbital moment [Ly] (mu_B): 1.295436E-10 1.295436E-10 + ID:0201010100-o Orbital moment [Lz] (mu_B): 1.858920E-04 1.858920E-04 + ID:0201010100-o Total Orbital moment [L] (mu_B): 1.858920E-04 1.858920E-04 + ID:0201010100-o Total moment [Jx=Lx+Sx] (mu_B): -8.547053E-11 -8.547053E-11 + ID:0201010100-o Total moment [Jy=Ly+Sy] (mu_B): 9.291902E-11 9.291902E-11 + ID:0201010100-o Total moment [Jz=Lz+Sz] (mu_B): -9.683859E-03 -9.683859E-03 + ID:0201010100-o Total moment [J=L+S] (mu_B): 9.683859E-03 9.683859E-03 + ID:0201010100-o Direction of S (Cartesian): 0.00000000 -0.00000000 -1.00000000 + ID:0201010100-o Direction of L (Cartesian): -0.00000057 0.00000070 1.00000000 + ID:0201010100-o Direction of J (Cartesian): -0.00000001 0.00000001 -1.00000000 + ID:0201010100-o Angle between L and S vec (deg):179.99994877 + + + ID 0200010100-obs Local dmtx: rho + Real: + 0.14542238 -0.00000000 + -0.00000000 0.13689227 + Imag: + 0.00000000 -0.00000000 + 0.00000000 0.00000000 + + ID:0200010100-o Occupation: 2.823147E-01 + ID:0200010100-o Energy [Tr(HG)]: 9.714879E-01 + Cartesian Spin axis + ID:0200010100-o Spin moment [Sx] (mu_B): -4.377551E-11 -4.377551E-11 + ID:0200010100-o Spin moment [Sy] (mu_B): -2.125098E-11 -2.125098E-11 + ID:0200010100-o Spin moment [Sz] (mu_B): -8.540000E-03 -8.540000E-03 + ID:0200010100-o Total Spin moment [S] (mu_B): 8.540000E-03 8.540000E-03 + ID:0200010100-o Orbital moment [Lx] (mu_B): 0.000000E+00 0.000000E+00 + ID:0200010100-o Orbital moment [Ly] (mu_B): 0.000000E+00 0.000000E+00 + ID:0200010100-o Orbital moment [Lz] (mu_B): 0.000000E+00 0.000000E+00 + ID:0200010100-o Total Orbital moment [L] (mu_B): 0.000000E+00 0.000000E+00 + ID:0200010100-o Total moment [Jx=Lx+Sx] (mu_B): -4.377551E-11 -4.377551E-11 + ID:0200010100-o Total moment [Jy=Ly+Sy] (mu_B): -2.125098E-11 -2.125098E-11 + ID:0200010100-o Total moment [Jz=Lz+Sz] (mu_B): -8.540000E-03 -8.540000E-03 + ID:0200010100-o Total moment [J=L+S] (mu_B): 8.540000E-03 8.540000E-03 + ID:0200010100-o Direction of S (Cartesian): -0.00000001 -0.00000000 -1.00000000 + ID:0200010100-o Direction of J (Cartesian): -0.00000001 -0.00000000 -1.00000000 + + + ID 0302010100-obs Local dmtx: rho + Real: + 0.80331940 0.00000000 -0.00445633 0.00000000 -0.01008416 -0.00000000 -0.00059276 0.00000000 -0.00006525 0.00000000 + 0.00000000 0.78597986 -0.00000000 -0.00263637 -0.00000000 -0.00586112 0.00000000 -0.00019817 0.00000000 0.00023648 + -0.00445633 -0.00000000 0.84309721 -0.00000000 -0.00461478 0.00000000 -0.00707157 0.00000000 -0.00048187 0.00000000 + 0.00000000 -0.00263637 -0.00000000 0.79279558 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8.235958E+00 + ID:0302010100-o Energy [Tr(HG)]: 6.795966E+00 + Cartesian Spin axis + ID:0302010100-o Spin moment [Sx] (mu_B): 1.975173E-10 1.975173E-10 + ID:0302010100-o Spin moment [Sy] (mu_B): 6.728160E-10 6.728160E-10 + ID:0302010100-o Spin moment [Sz] (mu_B): 1.523509E-01 1.523509E-01 + ID:0302010100-o Total Spin moment [S] (mu_B): 1.523509E-01 1.523509E-01 + ID:0302010100-o Orbital moment [Lx] (mu_B): -4.898764E-10 -4.898764E-10 + ID:0302010100-o Orbital moment [Ly] (mu_B): 1.555198E-09 1.555198E-09 + ID:0302010100-o Orbital moment [Lz] (mu_B): 6.156016E-03 6.156016E-03 + ID:0302010100-o Total Orbital moment [L] (mu_B): 6.156016E-03 6.156016E-03 + ID:0302010100-o Total moment [Jx=Lx+Sx] (mu_B): -2.923591E-10 -2.923591E-10 + ID:0302010100-o Total moment [Jy=Ly+Sy] (mu_B): 2.228014E-09 2.228014E-09 + ID:0302010100-o Total moment [Jz=Lz+Sz] (mu_B): 1.585069E-01 1.585069E-01 + ID:0302010100-o Total moment [J=L+S] (mu_B): 1.585069E-01 1.585069E-01 + ID:0302010100-o Direction of S 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-4.311128E-11 -4.311128E-11 + ID:0301010100-o Total moment [Jz=Lz+Sz] (mu_B): -9.660617E-03 -9.660617E-03 + ID:0301010100-o Total moment [J=L+S] (mu_B): 9.660617E-03 9.660617E-03 + ID:0301010100-o Direction of S (Cartesian): 0.00000000 -0.00000000 -1.00000000 + ID:0301010100-o Direction of L (Cartesian): 0.00000065 -0.00000010 1.00000000 + ID:0301010100-o Direction of J (Cartesian): 0.00000001 -0.00000000 -1.00000000 + ID:0301010100-o Angle between L and S vec (deg):179.99996193 + + + ID 0300010100-obs Local dmtx: rho + Real: + 0.14541008 0.00000000 + 0.00000000 0.13687743 + Imag: + 0.00000000 -0.00000000 + 0.00000000 0.00000000 + + ID:0300010100-o Occupation: 2.822875E-01 + ID:0300010100-o Energy [Tr(HG)]: 9.713807E-01 + Cartesian Spin axis + ID:0300010100-o Spin moment [Sx] (mu_B): 2.287441E-11 2.287441E-11 + ID:0300010100-o Spin moment [Sy] (mu_B): -2.461876E-11 -2.461876E-11 + ID:0300010100-o Spin moment [Sz] (mu_B): -8.542544E-03 -8.542544E-03 + ID:0300010100-o Total Spin moment 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0.00000001 0.61953542 + Imag: + 0.00000000 -0.00000000 0.00895331 0.00000000 -0.02975255 0.00000000 -0.00009493 -0.00000000 -0.00065396 0.00000000 + 0.00000000 -0.00000000 -0.00000001 -0.00272009 -0.00000000 -0.00000344 0.00000000 0.00058813 -0.00000000 -0.00041825 + -0.00895331 0.00000001 -0.00000000 0.00000001 0.00981086 -0.00000000 -0.00000305 -0.00000000 0.00070369 -0.00000000 + -0.00000000 0.00272009 -0.00000001 0.00000000 0.00000000 -0.00134904 -0.00000000 -0.00000108 0.00000000 0.00103824 + 0.02975255 0.00000000 -0.00981086 -0.00000000 0.00000000 0.00000000 0.00059881 0.00000000 0.00000108 0.00000000 + -0.00000000 0.00000344 0.00000000 0.00134904 -0.00000000 0.00000000 0.00000000 -0.00651492 -0.00000000 0.03055067 + 0.00009493 -0.00000000 0.00000305 0.00000000 -0.00059881 -0.00000000 -0.00000000 0.00000001 0.00373139 0.00000000 + 0.00000000 -0.00058813 0.00000000 0.00000108 -0.00000000 0.00651492 -0.00000001 -0.00000000 -0.00000001 -0.00524908 + 0.00065396 0.00000000 -0.00070369 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[Tr(HG)]: 8.235280E-01 + Cartesian Spin axis + ID:0601010100-o Spin moment [Sx] (mu_B): 1.012318E-11 1.012318E-11 + ID:0601010100-o Spin moment [Sy] (mu_B): -1.356123E-11 -1.356123E-11 + ID:0601010100-o Spin moment [Sz] (mu_B): 8.102868E-03 8.102868E-03 + ID:0601010100-o Total Spin moment [S] (mu_B): 8.102868E-03 8.102868E-03 + ID:0601010100-o Orbital moment [Lx] (mu_B): 6.662439E-11 6.662439E-11 + ID:0601010100-o Orbital moment [Ly] (mu_B): 4.147685E-12 4.147685E-12 + ID:0601010100-o Orbital moment [Lz] (mu_B): -7.940937E-05 -7.940937E-05 + ID:0601010100-o Total Orbital moment [L] (mu_B): 7.940937E-05 7.940937E-05 + ID:0601010100-o Total moment [Jx=Lx+Sx] (mu_B): 7.674757E-11 7.674757E-11 + ID:0601010100-o Total moment [Jy=Ly+Sy] (mu_B): -9.413543E-12 -9.413543E-12 + ID:0601010100-o Total moment [Jz=Lz+Sz] (mu_B): 8.023458E-03 8.023458E-03 + ID:0601010100-o Total moment [J=L+S] (mu_B): 8.023458E-03 8.023458E-03 + ID:0601010100-o Direction of S (Cartesian): 0.00000000 -0.00000000 1.00000000 + ID:0601010100-o Direction of L (Cartesian): 0.00000084 0.00000005 -1.00000000 + ID:0601010100-o Direction of J (Cartesian): 0.00000001 -0.00000000 1.00000000 + ID:0601010100-o Angle between L and S vec (deg):179.99995178 + + + ID 0600010100-obs Local dmtx: rho + Real: + 0.05659890 -0.00000000 + -0.00000000 0.06570471 + Imag: + 0.00000000 -0.00000000 + 0.00000000 -0.00000000 + + ID:0600010100-o Occupation: 1.223036E-01 + ID:0600010100-o Energy [Tr(HG)]: 5.779914E-01 + Cartesian Spin axis + ID:0600010100-o Spin moment [Sx] (mu_B): -7.812219E-12 -7.812219E-12 + ID:0600010100-o Spin moment [Sy] (mu_B): -1.851677E-11 -1.851677E-11 + ID:0600010100-o Spin moment [Sz] (mu_B): 9.116370E-03 9.116370E-03 + ID:0600010100-o Total Spin moment [S] (mu_B): 9.116370E-03 9.116370E-03 + ID:0600010100-o Orbital moment [Lx] (mu_B): 0.000000E+00 0.000000E+00 + ID:0600010100-o Orbital moment [Ly] (mu_B): 0.000000E+00 0.000000E+00 + ID:0600010100-o Orbital moment [Lz] (mu_B): 0.000000E+00 0.000000E+00 + ID:0600010100-o Total Orbital moment [L] (mu_B): 0.000000E+00 0.000000E+00 + ID:0600010100-o Total moment [Jx=Lx+Sx] (mu_B): -7.812219E-12 -7.812219E-12 + ID:0600010100-o Total moment [Jy=Ly+Sy] (mu_B): -1.851677E-11 -1.851677E-11 + ID:0600010100-o Total moment [Jz=Lz+Sz] (mu_B): 9.116370E-03 9.116370E-03 + ID:0600010100-o Total moment [J=L+S] (mu_B): 9.116370E-03 9.116370E-03 + ID:0600010100-o Direction of S (Cartesian): -0.00000000 -0.00000000 1.00000000 + ID:0600010100-o Direction of J (Cartesian): -0.00000000 -0.00000000 1.00000000 + + + ID 0701010100-obs Local dmtx: rho + Real: + 0.28730549 0.00000000 -0.00001655 -0.00000000 -0.00000002 0.00000000 + 0.00000000 0.29582119 -0.00000000 -0.00194056 0.00000000 0.00000035 + -0.00001655 -0.00000000 0.28980963 0.00000000 -0.00209000 0.00000000 + -0.00000000 -0.00194056 0.00000000 0.26598243 0.00000000 0.00000497 + -0.00000002 0.00000000 -0.00209000 0.00000000 0.26257586 0.00000000 + 0.00000000 0.00000035 0.00000000 0.00000497 0.00000000 0.26334420 + Imag: + -0.00000000 0.00000000 -0.00002400 0.00000000 -0.00000030 -0.00000000 + -0.00000000 0.00000000 -0.00000000 0.00000277 0.00000000 0.00000062 + 0.00002400 0.00000000 0.00000000 0.00000000 0.00006962 -0.00000000 + -0.00000000 -0.00000277 -0.00000000 -0.00000000 0.00000000 -0.00002861 + 0.00000030 -0.00000000 -0.00006962 -0.00000000 -0.00000000 -0.00000000 + 0.00000000 -0.00000062 0.00000000 0.00002861 0.00000000 0.00000000 + + ID:0701010100-o Occupation: 1.664839E+00 + ID:0701010100-o Energy [Tr(HG)]: 3.781380E+00 + Cartesian Spin axis + ID:0701010100-o Spin moment [Sx] (mu_B): 6.089499E-11 6.089499E-11 + ID:0701010100-o Spin moment [Sy] (mu_B): 9.372686E-11 9.372686E-11 + ID:0701010100-o Spin moment [Sz] (mu_B): -8.112780E-02 -8.112780E-02 + ID:0701010100-o Total Spin moment [S] (mu_B): 8.112780E-02 8.112780E-02 + ID:0701010100-o Orbital moment [Lx] (mu_B): 1.747721E-10 1.747721E-10 + ID:0701010100-o Orbital moment [Ly] (mu_B): -1.195610E-10 -1.195610E-10 + ID:0701010100-o Orbital moment [Lz] (mu_B): -1.340886E-04 -1.340886E-04 + ID:0701010100-o Total Orbital moment [L] (mu_B): 1.340886E-04 1.340886E-04 + ID:0701010100-o Total moment [Jx=Lx+Sx] (mu_B): 2.356671E-10 2.356671E-10 + ID:0701010100-o Total moment [Jy=Ly+Sy] (mu_B): -2.583419E-11 -2.583419E-11 + ID:0701010100-o Total moment [Jz=Lz+Sz] (mu_B): -8.126189E-02 -8.126189E-02 + ID:0701010100-o Total moment [J=L+S] (mu_B): 8.126189E-02 8.126189E-02 + ID:0701010100-o Direction of S (Cartesian): 0.00000000 0.00000000 -1.00000000 + ID:0701010100-o Direction of L (Cartesian): 0.00000130 -0.00000089 -1.00000000 + ID:0701010100-o Direction of J (Cartesian): 0.00000000 -0.00000000 -1.00000000 + ID:0701010100-o Angle between L and S vec (deg): 0.00009049 + + + ID 0700010100-obs Local dmtx: rho + Real: + 0.53554700 0.00000000 + 0.00000000 0.52240400 + Imag: + 0.00000000 0.00000000 + -0.00000000 -0.00000000 + + ID:0700010100-o Occupation: 1.057951E+00 + ID:0700010100-o Energy [Tr(HG)]: 1.409113E+00 + Cartesian Spin axis + ID:0700010100-o Spin moment [Sx] (mu_B): 2.828724E-11 2.828724E-11 + ID:0700010100-o Spin moment [Sy] (mu_B): 7.140294E-11 7.140294E-11 + ID:0700010100-o Spin moment [Sz] (mu_B): -1.315824E-02 -1.315824E-02 + ID:0700010100-o Total Spin moment [S] (mu_B): 1.315824E-02 1.315824E-02 + ID:0700010100-o Orbital moment [Lx] (mu_B): 0.000000E+00 0.000000E+00 + ID:0700010100-o Orbital moment [Ly] (mu_B): 0.000000E+00 0.000000E+00 + ID:0700010100-o Orbital moment [Lz] (mu_B): 0.000000E+00 0.000000E+00 + ID:0700010100-o Total Orbital moment [L] (mu_B): 0.000000E+00 0.000000E+00 + ID:0700010100-o Total moment [Jx=Lx+Sx] (mu_B): 2.828724E-11 2.828724E-11 + ID:0700010100-o Total moment [Jy=Ly+Sy] (mu_B): 7.140294E-11 7.140294E-11 + ID:0700010100-o Total moment [Jz=Lz+Sz] (mu_B): -1.315824E-02 -1.315824E-02 + ID:0700010100-o Total moment [J=L+S] (mu_B): 1.315824E-02 1.315824E-02 + ID:0700010100-o Direction of S (Cartesian): 0.00000000 0.00000001 -1.00000000 + ID:0700010100-o Direction of J (Cartesian): 0.00000000 0.00000001 -1.00000000 + + + ID 0801010100-obs Local dmtx: rho + Real: + 0.28730549 -0.00000000 -0.00001251 0.00000000 -0.00000025 0.00000000 + -0.00000000 0.29582119 0.00000000 -0.00194056 -0.00000000 0.00000036 + -0.00001251 0.00000000 0.28980963 -0.00000000 -0.00209000 -0.00000000 + 0.00000000 -0.00194056 -0.00000000 0.26598243 -0.00000000 -0.00002726 + -0.00000025 -0.00000000 -0.00209000 -0.00000000 0.26257586 0.00000000 + 0.00000000 0.00000036 -0.00000000 -0.00002726 0.00000000 0.26334420 + Imag: + -0.00000000 0.00000000 -0.00002633 0.00000000 -0.00000016 0.00000000 + -0.00000000 -0.00000000 -0.00000000 -0.00000277 0.00000000 0.00000061 + 0.00002633 0.00000000 0.00000000 0.00000000 -0.00006962 -0.00000000 + -0.00000000 0.00000277 -0.00000000 0.00000000 0.00000000 -0.00001000 + 0.00000016 -0.00000000 0.00006962 -0.00000000 -0.00000000 -0.00000000 + -0.00000000 -0.00000061 0.00000000 0.00001000 0.00000000 -0.00000000 + + ID:0801010100-o Occupation: 1.664839E+00 + ID:0801010100-o Energy [Tr(HG)]: 3.781380E+00 + Cartesian Spin axis + ID:0801010100-o Spin moment [Sx] (mu_B): -4.539228E-11 -4.539228E-11 + ID:0801010100-o Spin moment [Sy] (mu_B): 4.529029E-12 4.529029E-12 + ID:0801010100-o Spin moment [Sz] (mu_B): -8.112780E-02 -8.112780E-02 + ID:0801010100-o Total Spin moment [S] (mu_B): 8.112780E-02 8.112780E-02 + ID:0801010100-o Orbital moment [Lx] (mu_B): -1.439408E-10 -1.439408E-10 + ID:0801010100-o Orbital moment [Ly] (mu_B): -6.112199E-11 -6.112199E-11 + ID:0801010100-o Orbital moment [Lz] (mu_B): -1.340891E-04 -1.340891E-04 + ID:0801010100-o Total Orbital moment [L] (mu_B): 1.340891E-04 1.340891E-04 + ID:0801010100-o Total moment [Jx=Lx+Sx] (mu_B): -1.893331E-10 -1.893331E-10 + ID:0801010100-o Total moment [Jy=Ly+Sy] (mu_B): -5.659296E-11 -5.659296E-11 + ID:0801010100-o Total moment [Jz=Lz+Sz] (mu_B): -8.126189E-02 -8.126189E-02 + ID:0801010100-o Total moment [J=L+S] (mu_B): 8.126189E-02 8.126189E-02 + ID:0801010100-o Direction of S (Cartesian): -0.00000000 0.00000000 -1.00000000 + ID:0801010100-o Direction of L (Cartesian): -0.00000107 -0.00000046 -1.00000000 + ID:0801010100-o Direction of J (Cartesian): -0.00000000 -0.00000000 -1.00000000 + ID:0801010100-o Angle between L and S vec (deg): 0.00006679 + + + ID 0800010100-obs Local dmtx: rho + Real: + 0.53554700 0.00000000 + 0.00000000 0.52240400 + Imag: + -0.00000000 0.00000000 + -0.00000000 -0.00000000 + + ID:0800010100-o Occupation: 1.057951E+00 + ID:0800010100-o Energy [Tr(HG)]: 1.409113E+00 + Cartesian Spin axis + ID:0800010100-o Spin moment [Sx] (mu_B): 4.908191E-11 4.908191E-11 + ID:0800010100-o Spin moment [Sy] (mu_B): 1.873401E-11 1.873401E-11 + ID:0800010100-o Spin moment [Sz] (mu_B): -1.315824E-02 -1.315824E-02 + ID:0800010100-o Total Spin moment [S] (mu_B): 1.315824E-02 1.315824E-02 + ID:0800010100-o Orbital moment [Lx] (mu_B): 0.000000E+00 0.000000E+00 + ID:0800010100-o Orbital moment [Ly] (mu_B): 0.000000E+00 0.000000E+00 + ID:0800010100-o Orbital moment [Lz] (mu_B): 0.000000E+00 0.000000E+00 + ID:0800010100-o Total Orbital moment [L] (mu_B): 0.000000E+00 0.000000E+00 + ID:0800010100-o Total moment [Jx=Lx+Sx] (mu_B): 4.908191E-11 4.908191E-11 + ID:0800010100-o Total moment [Jy=Ly+Sy] (mu_B): 1.873401E-11 1.873401E-11 + ID:0800010100-o Total moment [Jz=Lz+Sz] (mu_B): -1.315824E-02 -1.315824E-02 + ID:0800010100-o Total moment [J=L+S] (mu_B): 1.315824E-02 1.315824E-02 + ID:0800010100-o Direction of S (Cartesian): 0.00000000 0.00000000 -1.00000000 + ID:0800010100-o Direction of J (Cartesian): 0.00000000 0.00000000 -1.00000000 + + + ID 0901010100-obs Local dmtx: rho + Real: + 0.29263443 -0.00000000 0.00000254 -0.00000000 0.00000074 -0.00000000 + -0.00000000 0.28319747 0.00000000 -0.00179907 0.00000000 0.00000018 + 0.00000254 0.00000000 0.29552444 0.00000000 -0.00146750 -0.00000000 + -0.00000000 -0.00179907 0.00000000 0.26760476 -0.00000000 -0.00000434 + 0.00000074 0.00000000 -0.00146750 -0.00000000 0.26714132 0.00000000 + -0.00000000 0.00000018 -0.00000000 -0.00000434 0.00000000 0.26479336 + Imag: + -0.00000000 0.00000000 0.00000440 0.00000000 0.00000128 -0.00000000 + -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000031 + -0.00000440 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 + -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000752 + -0.00000128 -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 + 0.00000000 -0.00000031 0.00000000 0.00000752 0.00000000 -0.00000000 + + ID:0901010100-o Occupation: 1.670896E+00 + ID:0901010100-o Energy [Tr(HG)]: 3.781162E+00 + Cartesian Spin axis + ID:0901010100-o Spin moment [Sx] (mu_B): -8.918929E-11 -8.918929E-11 + ID:0901010100-o Spin moment [Sy] (mu_B): 8.629733E-11 8.629733E-11 + ID:0901010100-o Spin moment [Sz] (mu_B): -7.190019E-02 -7.190019E-02 + ID:0901010100-o Total Spin moment [S] (mu_B): 7.190019E-02 7.190019E-02 + ID:0901010100-o Orbital moment [Lx] (mu_B): -5.186295E-11 -5.186295E-11 + ID:0901010100-o Orbital moment [Ly] (mu_B): -2.584608E-10 -2.584608E-10 + ID:0901010100-o Orbital moment [Lz] (mu_B): 7.860939E-05 7.860939E-05 + ID:0901010100-o Total Orbital moment [L] (mu_B): 7.860939E-05 7.860939E-05 + ID:0901010100-o Total moment [Jx=Lx+Sx] (mu_B): -1.410522E-10 -1.410522E-10 + ID:0901010100-o Total moment [Jy=Ly+Sy] (mu_B): -1.721634E-10 -1.721634E-10 + ID:0901010100-o Total moment [Jz=Lz+Sz] (mu_B): -7.182158E-02 -7.182158E-02 + ID:0901010100-o Total moment [J=L+S] (mu_B): 7.182158E-02 7.182158E-02 + ID:0901010100-o Direction of S (Cartesian): -0.00000000 0.00000000 -1.00000000 + ID:0901010100-o Direction of L (Cartesian): -0.00000066 -0.00000329 1.00000000 + ID:0901010100-o Direction of J (Cartesian): -0.00000000 -0.00000000 -1.00000000 + ID:0901010100-o Angle between L and S vec (deg):179.99980792 + + + ID 0900010100-obs Local dmtx: rho + Real: + 0.53056280 0.00000000 + 0.00000000 0.52049999 + Imag: + 0.00000000 0.00000000 + -0.00000000 0.00000000 + + ID:0900010100-o Occupation: 1.051063E+00 + ID:0900010100-o Energy [Tr(HG)]: 1.391403E+00 + Cartesian Spin axis + ID:0900010100-o Spin moment [Sx] (mu_B): 2.552259E-12 2.552259E-12 + ID:0900010100-o Spin moment [Sy] (mu_B): 1.128609E-11 1.128609E-11 + ID:0900010100-o Spin moment [Sz] (mu_B): -1.007448E-02 -1.007448E-02 + ID:0900010100-o Total Spin moment [S] (mu_B): 1.007448E-02 1.007448E-02 + ID:0900010100-o Orbital moment [Lx] (mu_B): 0.000000E+00 0.000000E+00 + ID:0900010100-o Orbital moment [Ly] (mu_B): 0.000000E+00 0.000000E+00 + ID:0900010100-o Orbital moment [Lz] (mu_B): 0.000000E+00 0.000000E+00 + ID:0900010100-o Total Orbital moment [L] (mu_B): 0.000000E+00 0.000000E+00 + ID:0900010100-o Total moment [Jx=Lx+Sx] (mu_B): 2.552259E-12 2.552259E-12 + ID:0900010100-o Total moment [Jy=Ly+Sy] (mu_B): 1.128609E-11 1.128609E-11 + ID:0900010100-o Total moment [Jz=Lz+Sz] (mu_B): -1.007448E-02 -1.007448E-02 + ID:0900010100-o Total moment [J=L+S] (mu_B): 1.007448E-02 1.007448E-02 + ID:0900010100-o Direction of S (Cartesian): 0.00000000 0.00000000 -1.00000000 + ID:0900010100-o Direction of J (Cartesian): 0.00000000 0.00000000 -1.00000000 + + + *********************************************** + green_cycle: local problem for cluster 0900010100-obs + *********************************************** + No solver for cluster 0900010100-obs with solver index 0 + Its self-energy is unchanged (not even mixed). + + *********************************************** + green_cycle: local problem for cluster 0901010100-obs + *********************************************** + No solver for cluster 0901010100-obs with solver index 0 + Its self-energy is unchanged (not even mixed). + + *********************************************** + green_cycle: local problem for cluster 0800010100-obs + *********************************************** + No solver for cluster 0800010100-obs with solver index 0 + Its self-energy is unchanged (not even mixed). + + *********************************************** + green_cycle: local problem for cluster 0801010100-obs + *********************************************** + No solver for cluster 0801010100-obs with solver index 0 + Its self-energy is unchanged (not even mixed). + + *********************************************** + green_cycle: local problem for cluster 0700010100-obs + *********************************************** + No solver for cluster 0700010100-obs with solver index 0 + Its self-energy is unchanged (not even mixed). + + *********************************************** + green_cycle: local problem for cluster 0701010100-obs + *********************************************** + No solver for cluster 0701010100-obs with solver index 0 + Its self-energy is unchanged (not even mixed). + + *********************************************** + green_cycle: local problem for cluster 0600010100-obs + *********************************************** + No solver for cluster 0600010100-obs with solver index 0 + Its self-energy is unchanged (not even mixed). + + *********************************************** + green_cycle: local problem for cluster 0601010100-obs + *********************************************** + No solver for cluster 0601010100-obs with solver index 0 + Its self-energy is unchanged (not even mixed). + + *********************************************** + green_cycle: local problem for cluster 0602010100-obs + *********************************************** + No solver for cluster 0602010100-obs with solver index 0 + Its self-energy is unchanged (not even mixed). + + *********************************************** + green_cycle: local problem for cluster 0500010100-obs + *********************************************** + No solver for cluster 0500010100-obs with solver index 0 + Its self-energy is unchanged (not even mixed). + + *********************************************** + green_cycle: local problem for cluster 0501010100-obs + *********************************************** + No solver for cluster 0501010100-obs with solver index 0 + Its self-energy is unchanged (not even mixed). + + *********************************************** + green_cycle: local problem for cluster 0502010100-obs + *********************************************** + No solver for cluster 0502010100-obs with solver index 0 + Its self-energy is unchanged (not even mixed). + + *********************************************** + green_cycle: local problem for cluster 0400010100-obs + *********************************************** + No solver for cluster 0400010100-obs with solver index 0 + Its self-energy is unchanged (not even mixed). + + *********************************************** + green_cycle: local problem for cluster 0401010100-obs + *********************************************** + No solver for cluster 0401010100-obs with solver index 0 + Its self-energy is unchanged (not even mixed). + + *********************************************** + green_cycle: local problem for cluster 0402010100-obs + *********************************************** + No solver for cluster 0402010100-obs with solver index 0 + Its self-energy is unchanged (not even mixed). + + *********************************************** + green_cycle: local problem for cluster 0300010100-obs + *********************************************** + No solver for cluster 0300010100-obs with solver index 0 + Its self-energy is unchanged (not even mixed). + + *********************************************** + green_cycle: local problem for cluster 0301010100-obs + *********************************************** + No solver for cluster 0301010100-obs with solver index 0 + Its self-energy is unchanged (not even mixed). + + *********************************************** + green_cycle: local problem for cluster 0302010100-obs + *********************************************** + No solver for cluster 0302010100-obs with solver index 0 + Its self-energy is unchanged (not even mixed). + + *********************************************** + green_cycle: local problem for cluster 0200010100-obs + *********************************************** + No solver for cluster 0200010100-obs with solver index 0 + Its self-energy is unchanged (not even mixed). + + *********************************************** + green_cycle: local problem for cluster 0201010100-obs + *********************************************** + No solver for cluster 0201010100-obs with solver index 0 + Its self-energy is unchanged (not even mixed). + + *********************************************** + green_cycle: local problem for cluster 0202010100-obs + *********************************************** + No solver for cluster 0202010100-obs with solver index 0 + Its self-energy is unchanged (not even mixed). + + *********************************************** + green_cycle: local problem for cluster 0100010100-obs + *********************************************** + No solver for cluster 0100010100-obs with solver index 0 + Its self-energy is unchanged (not even mixed). + + *********************************************** + green_cycle: local problem for cluster 0101010100-obs + *********************************************** + No solver for cluster 0101010100-obs with solver index 0 + Its self-energy is unchanged (not even mixed). + + *********************************************** + green_cycle: local problem for cluster 0102010100-obs + *********************************************** + No solver for cluster 0102010100-obs with solver index 0 + Its self-energy is unchanged (not even mixed). + + ########### End of Iteration nr. 1 ########## + + + ############### Iteration nr. 2 ############## + + cycle: The chemical potential is taken from the LDA calculation. + Griffin: The local dmtx is projected from the global dmtx + ***************** Green's function summary **************** + It : 2, mu = 0.898345003461 + Total occupation = 110.999999999993 + Sigdiff = 0.000000000000 + *********************************************************** + + *********************************************** + Local properties + *********************************************** + + ID 0102010100-obs Local dmtx: rho + Real: + 0.80331940 0.00000000 0.00215570 0.00000000 0.00506242 -0.00000000 0.00029317 0.00000000 0.00003158 -0.00000000 + 0.00000000 0.78597985 -0.00000000 0.00134716 -0.00000000 -0.00586112 0.00000000 0.00009780 -0.00000000 -0.00011679 + 0.00215570 -0.00000000 0.84309721 0.00000000 0.00223932 0.00000000 -0.00707157 -0.00000000 0.00023770 0.00000000 + 0.00000000 0.00134716 0.00000000 0.79279558 -0.00000000 0.00016448 -0.00000000 -0.00727783 0.00000000 0.00014683 + 0.00506242 -0.00000000 0.00223932 -0.00000000 0.81669950 -0.00000000 0.00018259 0.00000000 -0.00588093 -0.00000000 + -0.00000000 -0.00586112 0.00000000 0.00016448 -0.00000000 0.83997600 -0.00000000 -0.00542068 -0.00000000 -0.01400342 + 0.00029317 0.00000000 -0.00707157 -0.00000000 0.00018259 -0.00000000 0.83518628 -0.00000000 0.00843643 0.00000000 + 0.00000000 0.00009780 -0.00000000 -0.00727783 0.00000000 -0.00542068 -0.00000000 0.86028019 0.00000000 -0.00536905 + 0.00003158 -0.00000000 0.00023770 0.00000000 -0.00588093 -0.00000000 0.00843643 0.00000000 0.82952869 0.00000000 + -0.00000000 -0.00011679 0.00000000 0.00014683 -0.00000000 -0.01400342 0.00000000 -0.00536905 0.00000000 0.82909484 + Imag: + 0.00000000 0.00000000 -0.00390113 -0.00000000 0.00872140 -0.00000000 -0.00051520 -0.00000000 0.00005711 -0.00000000 + -0.00000000 0.00000000 0.00000001 -0.00226644 0.00000000 0.00000032 0.00000000 -0.00017237 0.00000000 -0.00020563 + 0.00390113 -0.00000001 -0.00000000 -0.00000000 -0.00403582 0.00000000 0.00000123 0.00000000 -0.00041918 0.00000000 + 0.00000000 0.00226644 0.00000000 -0.00000000 -0.00000000 0.00028368 0.00000000 0.00000054 -0.00000000 -0.00025877 + -0.00872140 -0.00000000 0.00403582 0.00000000 0.00000000 -0.00000000 0.00032141 0.00000000 0.00000211 0.00000000 + 0.00000000 -0.00000032 -0.00000000 -0.00028368 0.00000000 -0.00000000 -0.00000000 0.00945018 0.00000000 -0.02432134 + 0.00051520 -0.00000000 -0.00000123 -0.00000000 -0.00032141 0.00000000 0.00000000 0.00000000 -0.01458850 -0.00000000 + 0.00000000 0.00017237 -0.00000000 -0.00000054 -0.00000000 -0.00945018 -0.00000000 -0.00000000 -0.00000000 0.00936484 + -0.00005711 -0.00000000 0.00041918 0.00000000 -0.00000211 -0.00000000 0.01458850 0.00000000 -0.00000000 0.00000000 + 0.00000000 0.00020563 -0.00000000 0.00025877 -0.00000000 0.02432134 0.00000000 -0.00936484 -0.00000000 -0.00000000 + + ID:0102010100-o Occupation: 8.235958E+00 + ID:0102010100-o Energy [Tr(HG)]: 6.795966E+00 + Cartesian Spin axis + ID:0102010100-o Spin moment [Sx] (mu_B): -2.655234E-10 -2.655234E-10 + ID:0102010100-o Spin moment [Sy] (mu_B): 4.222970E-10 4.222970E-10 + ID:0102010100-o Spin moment [Sz] (mu_B): 1.523509E-01 1.523509E-01 + ID:0102010100-o Total Spin moment [S] (mu_B): 1.523509E-01 1.523509E-01 + ID:0102010100-o Orbital moment [Lx] (mu_B): -1.250280E-10 -1.250280E-10 + ID:0102010100-o Orbital moment [Ly] (mu_B): 2.223499E-09 2.223499E-09 + ID:0102010100-o Orbital moment [Lz] (mu_B): 6.156017E-03 6.156017E-03 + ID:0102010100-o Total Orbital moment [L] (mu_B): 6.156017E-03 6.156017E-03 + ID:0102010100-o Total moment [Jx=Lx+Sx] (mu_B): -3.905514E-10 -3.905514E-10 + ID:0102010100-o Total moment [Jy=Ly+Sy] (mu_B): 2.645796E-09 2.645796E-09 + ID:0102010100-o Total moment [Jz=Lz+Sz] (mu_B): 1.585069E-01 1.585069E-01 + ID:0102010100-o Total moment [J=L+S] (mu_B): 1.585069E-01 1.585069E-01 + ID:0102010100-o Direction of S (Cartesian): -0.00000000 0.00000000 1.00000000 + ID:0102010100-o Direction of L (Cartesian): -0.00000002 0.00000036 1.00000000 + ID:0102010100-o Direction of J (Cartesian): -0.00000000 0.00000002 1.00000000 + ID:0102010100-o Angle between L and S vec (deg): 0.00002056 + + + ID 0101010100-obs Local dmtx: rho + Real: + 0.05841632 -0.00000000 -0.00010542 0.00000000 -0.00001868 -0.00000000 + -0.00000000 0.05363528 0.00000000 -0.00131577 0.00000000 0.00000177 + -0.00010542 0.00000000 0.06036483 0.00000000 -0.00126082 -0.00000000 + 0.00000000 -0.00131577 0.00000000 0.05691122 -0.00000000 -0.00068211 + -0.00001868 0.00000000 -0.00126082 -0.00000000 0.05052079 0.00000000 + -0.00000000 0.00000177 -0.00000000 -0.00068211 0.00000000 0.05514896 + Imag: + -0.00000000 0.00000000 0.00013614 -0.00000000 0.00003231 -0.00000000 + -0.00000000 0.00000000 -0.00000000 0.00000016 -0.00000000 -0.00000277 + -0.00013614 0.00000000 0.00000000 0.00000000 -0.00000003 0.00000000 + 0.00000000 -0.00000016 -0.00000000 0.00000000 0.00000000 0.00114291 + -0.00003231 0.00000000 0.00000003 -0.00000000 0.00000000 -0.00000000 + 0.00000000 0.00000277 -0.00000000 -0.00114291 0.00000000 0.00000000 + + ID:0101010100-o Occupation: 3.349974E-01 + ID:0101010100-o Energy [Tr(HG)]: 1.557353E+00 + Cartesian Spin axis + ID:0101010100-o Spin moment [Sx] (mu_B): 1.375826E-11 1.375826E-11 + ID:0101010100-o Spin moment [Sy] (mu_B): -3.240703E-11 -3.240703E-11 + ID:0101010100-o Spin moment [Sz] (mu_B): -9.846863E-03 -9.846863E-03 + ID:0101010100-o Total Spin moment [S] (mu_B): 9.846863E-03 9.846863E-03 + ID:0101010100-o Orbital moment [Lx] (mu_B): -4.815704E-11 -4.815704E-11 + ID:0101010100-o Orbital moment [Ly] (mu_B): -6.891262E-11 -6.891262E-11 + ID:0101010100-o Orbital moment [Lz] (mu_B): 1.862459E-04 1.862459E-04 + ID:0101010100-o Total Orbital moment [L] (mu_B): 1.862459E-04 1.862459E-04 + ID:0101010100-o Total moment [Jx=Lx+Sx] (mu_B): -3.439878E-11 -3.439878E-11 + ID:0101010100-o Total moment [Jy=Ly+Sy] (mu_B): -1.013196E-10 -1.013196E-10 + ID:0101010100-o Total moment [Jz=Lz+Sz] (mu_B): -9.660617E-03 -9.660617E-03 + ID:0101010100-o Total moment [J=L+S] (mu_B): 9.660617E-03 9.660617E-03 + ID:0101010100-o Direction of S (Cartesian): 0.00000000 -0.00000000 -1.00000000 + ID:0101010100-o Direction of L (Cartesian): -0.00000026 -0.00000037 1.00000000 + ID:0101010100-o Direction of J (Cartesian): -0.00000000 -0.00000001 -1.00000000 + ID:0101010100-o Angle between L and S vec (deg):179.99997403 + + + ID 0100010100-obs Local dmtx: rho + Real: + 0.14541008 -0.00000000 + -0.00000000 0.13687743 + Imag: + 0.00000000 0.00000000 + -0.00000000 0.00000000 + + ID:0100010100-o Occupation: 2.822875E-01 + ID:0100010100-o Energy [Tr(HG)]: 9.713807E-01 + Cartesian Spin axis + ID:0100010100-o Spin moment [Sx] (mu_B): -2.257261E-11 -2.257261E-11 + ID:0100010100-o Spin moment [Sy] (mu_B): 3.704105E-12 3.704105E-12 + ID:0100010100-o Spin moment [Sz] (mu_B): -8.542544E-03 -8.542544E-03 + ID:0100010100-o Total Spin moment [S] (mu_B): 8.542544E-03 8.542544E-03 + ID:0100010100-o Orbital moment [Lx] (mu_B): 0.000000E+00 0.000000E+00 + ID:0100010100-o Orbital moment [Ly] (mu_B): 0.000000E+00 0.000000E+00 + ID:0100010100-o Orbital moment [Lz] (mu_B): 0.000000E+00 0.000000E+00 + ID:0100010100-o Total Orbital moment [L] (mu_B): 0.000000E+00 0.000000E+00 + ID:0100010100-o Total moment [Jx=Lx+Sx] (mu_B): -2.257261E-11 -2.257261E-11 + ID:0100010100-o Total moment [Jy=Ly+Sy] (mu_B): 3.704105E-12 3.704105E-12 + ID:0100010100-o Total moment [Jz=Lz+Sz] (mu_B): -8.542544E-03 -8.542544E-03 + ID:0100010100-o Total moment [J=L+S] (mu_B): 8.542544E-03 8.542544E-03 + ID:0100010100-o Direction of S (Cartesian): -0.00000000 0.00000000 -1.00000000 + ID:0100010100-o Direction of J (Cartesian): -0.00000000 0.00000000 -1.00000000 + + + ID 0202010100-obs Local dmtx: rho + Real: + 0.80327335 -0.00000000 0.00217652 -0.00000000 0.00506900 -0.00000000 0.00029315 0.00000000 0.00003289 0.00000000 + -0.00000000 0.78587062 0.00000000 0.00142952 0.00000000 -0.00586352 -0.00000000 0.00010229 -0.00000000 -0.00011828 + 0.00217652 0.00000000 0.84289096 -0.00000000 0.00226236 0.00000000 -0.00707389 -0.00000000 0.00024038 -0.00000000 + -0.00000000 0.00142952 -0.00000000 0.79269084 -0.00000000 0.00016685 -0.00000000 -0.00728052 0.00000000 0.00014657 + 0.00506900 0.00000000 0.00226236 -0.00000000 0.81665902 0.00000000 0.00018411 0.00000000 -0.00588192 0.00000000 + -0.00000000 -0.00586352 0.00000000 0.00016685 0.00000000 0.83999767 0.00000000 -0.00544884 -0.00000000 -0.01402279 + 0.00029315 -0.00000000 -0.00707389 -0.00000000 0.00018411 0.00000000 0.83526382 0.00000000 0.00844745 0.00000000 + 0.00000000 0.00010229 -0.00000000 -0.00728052 0.00000000 -0.00544884 0.00000000 0.86025374 -0.00000000 -0.00539896 + 0.00003289 -0.00000000 0.00024038 0.00000000 -0.00588192 -0.00000000 0.00844745 -0.00000000 0.82961062 -0.00000000 + 0.00000000 -0.00011828 -0.00000000 0.00014657 0.00000000 -0.01402279 0.00000000 -0.00539896 -0.00000000 0.82911822 + Imag: + 0.00000000 0.00000000 0.00376984 -0.00000000 -0.00877977 0.00000000 0.00050775 -0.00000000 -0.00005696 0.00000000 + -0.00000000 -0.00000000 0.00000000 0.00247601 0.00000000 -0.00000000 -0.00000000 0.00017717 0.00000000 0.00020488 + -0.00376984 -0.00000000 0.00000000 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Cartesian Spin axis + ID:0202010100-o Spin moment [Sx] (mu_B): -8.451846E-11 -8.451846E-11 + ID:0202010100-o Spin moment [Sy] (mu_B): 5.203975E-10 5.203975E-10 + ID:0202010100-o Spin moment [Sz] (mu_B): 1.530365E-01 1.530365E-01 + ID:0202010100-o Total Spin moment [S] (mu_B): 1.530365E-01 1.530365E-01 + ID:0202010100-o Orbital moment [Lx] (mu_B): -2.089168E-10 -2.089168E-10 + ID:0202010100-o Orbital moment [Ly] (mu_B): 1.401290E-09 1.401290E-09 + ID:0202010100-o Orbital moment [Lz] (mu_B): 6.179451E-03 6.179451E-03 + ID:0202010100-o Total Orbital moment [L] (mu_B): 6.179451E-03 6.179451E-03 + ID:0202010100-o Total moment [Jx=Lx+Sx] (mu_B): -2.934353E-10 -2.934353E-10 + ID:0202010100-o Total moment [Jy=Ly+Sy] (mu_B): 1.921687E-09 1.921687E-09 + ID:0202010100-o Total moment [Jz=Lz+Sz] (mu_B): 1.592160E-01 1.592160E-01 + ID:0202010100-o Total moment [J=L+S] (mu_B): 1.592160E-01 1.592160E-01 + ID:0202010100-o Direction of S (Cartesian): -0.00000000 0.00000000 1.00000000 + ID:0202010100-o Direction of L (Cartesian): -0.00000003 0.00000023 1.00000000 + ID:0202010100-o Direction of J (Cartesian): -0.00000000 0.00000001 1.00000000 + ID:0202010100-o Angle between L and S vec (deg): 0.00001295 + + + ID 0201010100-obs Local dmtx: rho + Real: + 0.05844046 -0.00000000 -0.00009942 0.00000000 -0.00001844 0.00000000 + -0.00000000 0.05364512 0.00000000 -0.00131597 0.00000000 0.00000166 + -0.00009942 0.00000000 0.06038938 -0.00000000 -0.00126096 -0.00000000 + 0.00000000 -0.00131597 -0.00000000 0.05692135 -0.00000000 -0.00067531 + -0.00001844 0.00000000 -0.00126096 -0.00000000 0.05053698 0.00000000 + 0.00000000 0.00000166 -0.00000000 -0.00067531 0.00000000 0.05515833 + Imag: + -0.00000000 0.00000000 -0.00017221 -0.00000000 -0.00003195 -0.00000000 + -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000287 + 0.00017221 0.00000000 -0.00000000 0.00000000 -0.00000000 0.00000000 + 0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00116968 + 0.00003195 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 + 0.00000000 -0.00000287 -0.00000000 0.00116968 0.00000000 0.00000000 + + ID:0201010100-o Occupation: 3.350916E-01 + ID:0201010100-o Energy [Tr(HG)]: 1.557804E+00 + Cartesian Spin axis + ID:0201010100-o Spin moment [Sx] (mu_B): 1.991945E-11 1.991945E-11 + ID:0201010100-o Spin moment [Sy] (mu_B): -3.662457E-11 -3.662457E-11 + ID:0201010100-o Spin moment [Sz] (mu_B): -9.869751E-03 -9.869751E-03 + ID:0201010100-o Total Spin moment [S] (mu_B): 9.869751E-03 9.869751E-03 + ID:0201010100-o Orbital moment [Lx] (mu_B): -1.053900E-10 -1.053900E-10 + ID:0201010100-o Orbital moment [Ly] (mu_B): 1.295436E-10 1.295436E-10 + ID:0201010100-o Orbital moment [Lz] (mu_B): 1.858920E-04 1.858920E-04 + ID:0201010100-o Total Orbital moment [L] (mu_B): 1.858920E-04 1.858920E-04 + ID:0201010100-o Total moment [Jx=Lx+Sx] (mu_B): -8.547053E-11 -8.547053E-11 + ID:0201010100-o Total moment [Jy=Ly+Sy] (mu_B): 9.291902E-11 9.291902E-11 + ID:0201010100-o Total moment [Jz=Lz+Sz] (mu_B): -9.683859E-03 -9.683859E-03 + ID:0201010100-o Total moment [J=L+S] (mu_B): 9.683859E-03 9.683859E-03 + ID:0201010100-o Direction of S (Cartesian): 0.00000000 -0.00000000 -1.00000000 + ID:0201010100-o Direction of L (Cartesian): -0.00000057 0.00000070 1.00000000 + ID:0201010100-o Direction of J (Cartesian): -0.00000001 0.00000001 -1.00000000 + ID:0201010100-o Angle between L and S vec (deg):179.99994877 + + + ID 0200010100-obs Local dmtx: rho + Real: + 0.14542238 -0.00000000 + -0.00000000 0.13689227 + Imag: + 0.00000000 -0.00000000 + 0.00000000 0.00000000 + + ID:0200010100-o Occupation: 2.823147E-01 + ID:0200010100-o Energy [Tr(HG)]: 9.714879E-01 + Cartesian Spin axis + ID:0200010100-o Spin moment [Sx] (mu_B): -4.377551E-11 -4.377551E-11 + ID:0200010100-o Spin moment [Sy] (mu_B): -2.125098E-11 -2.125098E-11 + ID:0200010100-o Spin moment [Sz] (mu_B): -8.540000E-03 -8.540000E-03 + ID:0200010100-o Total Spin moment [S] (mu_B): 8.540000E-03 8.540000E-03 + ID:0200010100-o Orbital moment [Lx] (mu_B): 0.000000E+00 0.000000E+00 + ID:0200010100-o Orbital moment [Ly] (mu_B): 0.000000E+00 0.000000E+00 + ID:0200010100-o Orbital moment [Lz] (mu_B): 0.000000E+00 0.000000E+00 + ID:0200010100-o Total Orbital moment [L] (mu_B): 0.000000E+00 0.000000E+00 + ID:0200010100-o Total moment [Jx=Lx+Sx] (mu_B): -4.377551E-11 -4.377551E-11 + ID:0200010100-o Total moment [Jy=Ly+Sy] (mu_B): -2.125098E-11 -2.125098E-11 + ID:0200010100-o Total moment [Jz=Lz+Sz] (mu_B): -8.540000E-03 -8.540000E-03 + ID:0200010100-o Total moment [J=L+S] (mu_B): 8.540000E-03 8.540000E-03 + ID:0200010100-o Direction of S (Cartesian): -0.00000001 -0.00000000 -1.00000000 + ID:0200010100-o Direction of J (Cartesian): -0.00000001 -0.00000000 -1.00000000 + + + ID 0302010100-obs Local dmtx: rho + Real: + 0.80331940 0.00000000 -0.00445633 0.00000000 -0.01008416 -0.00000000 -0.00059276 0.00000000 -0.00006525 0.00000000 + 0.00000000 0.78597986 -0.00000000 -0.00263637 -0.00000000 -0.00586112 0.00000000 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0.00000000 -0.00008368 0.00000000 -0.00002348 0.00000000 -0.00000371 0.00000000 0.00000121 0.00000000 + -0.00000000 0.00000000 0.00000001 0.00003345 -0.00000000 -0.00000032 -0.00000000 -0.00000149 -0.00000000 -0.00000167 + 0.00008368 -0.00000001 -0.00000000 -0.00000001 -0.00007860 -0.00000000 -0.00000123 0.00000000 -0.00000373 0.00000000 + -0.00000000 -0.00003345 0.00000001 0.00000000 -0.00000000 -0.00000060 0.00000000 -0.00000054 -0.00000000 -0.00000223 + 0.00002348 0.00000000 0.00007860 0.00000000 0.00000000 0.00000000 0.00000258 0.00000000 -0.00000211 0.00000000 + -0.00000000 0.00000032 0.00000000 0.00000060 -0.00000000 0.00000000 0.00000000 0.00003064 -0.00000000 -0.00003335 + 0.00000371 0.00000000 0.00000123 -0.00000000 -0.00000258 -0.00000000 0.00000000 0.00000000 0.00001191 0.00000000 + -0.00000000 0.00000149 -0.00000000 0.00000054 -0.00000000 -0.00003064 -0.00000000 -0.00000000 -0.00000000 0.00003269 + -0.00000121 0.00000000 0.00000373 0.00000000 0.00000211 0.00000000 -0.00001191 0.00000000 0.00000000 -0.00000000 + -0.00000000 0.00000167 -0.00000000 0.00000223 -0.00000000 0.00003335 -0.00000000 -0.00003269 0.00000000 0.00000000 + + ID:0302010100-o Occupation: 8.235958E+00 + ID:0302010100-o Energy [Tr(HG)]: 6.795966E+00 + Cartesian Spin axis + ID:0302010100-o Spin moment [Sx] (mu_B): 1.975173E-10 1.975173E-10 + ID:0302010100-o Spin moment [Sy] (mu_B): 6.728160E-10 6.728160E-10 + ID:0302010100-o Spin moment [Sz] (mu_B): 1.523509E-01 1.523509E-01 + ID:0302010100-o Total Spin moment [S] (mu_B): 1.523509E-01 1.523509E-01 + ID:0302010100-o Orbital moment [Lx] (mu_B): -4.898764E-10 -4.898764E-10 + ID:0302010100-o Orbital moment [Ly] (mu_B): 1.555198E-09 1.555198E-09 + ID:0302010100-o Orbital moment [Lz] (mu_B): 6.156016E-03 6.156016E-03 + ID:0302010100-o Total Orbital moment [L] (mu_B): 6.156016E-03 6.156016E-03 + ID:0302010100-o Total moment [Jx=Lx+Sx] (mu_B): -2.923591E-10 -2.923591E-10 + ID:0302010100-o Total moment [Jy=Ly+Sy] (mu_B): 2.228014E-09 2.228014E-09 + ID:0302010100-o Total moment [Jz=Lz+Sz] (mu_B): 1.585069E-01 1.585069E-01 + ID:0302010100-o Total moment [J=L+S] (mu_B): 1.585069E-01 1.585069E-01 + ID:0302010100-o Direction of S (Cartesian): 0.00000000 0.00000000 1.00000000 + ID:0302010100-o Direction of L (Cartesian): -0.00000008 0.00000025 1.00000000 + ID:0302010100-o Direction of J (Cartesian): -0.00000000 0.00000001 1.00000000 + ID:0302010100-o Angle between L and S vec (deg): 0.00001498 + + + ID 0301010100-obs Local dmtx: rho + Real: + 0.05841632 -0.00000000 0.00017061 0.00000000 0.00003732 -0.00000000 + -0.00000000 0.05363528 0.00000000 -0.00131577 0.00000000 -0.00000328 + 0.00017061 0.00000000 0.06036483 0.00000000 -0.00126082 0.00000000 + 0.00000000 -0.00131577 0.00000000 0.05691122 -0.00000000 0.00133084 + 0.00003732 0.00000000 -0.00126082 -0.00000000 0.05052079 0.00000000 + -0.00000000 -0.00000328 0.00000000 0.00133084 0.00000000 0.05514896 + Imag: + -0.00000000 0.00000000 -0.00002323 -0.00000000 -0.00000003 0.00000000 + -0.00000000 0.00000000 -0.00000000 -0.00000016 -0.00000000 0.00000014 + 0.00002323 0.00000000 -0.00000000 0.00000000 0.00000003 0.00000000 + 0.00000000 0.00000016 -0.00000000 -0.00000000 0.00000000 -0.00001927 + 0.00000003 0.00000000 -0.00000003 -0.00000000 0.00000000 -0.00000000 + -0.00000000 -0.00000014 -0.00000000 0.00001927 0.00000000 0.00000000 + + ID:0301010100-o Occupation: 3.349974E-01 + ID:0301010100-o Energy [Tr(HG)]: 1.557353E+00 + Cartesian Spin axis + ID:0301010100-o Spin moment [Sx] (mu_B): 2.278725E-11 2.278725E-11 + ID:0301010100-o Spin moment [Sy] (mu_B): -2.494417E-11 -2.494417E-11 + ID:0301010100-o Spin moment [Sz] (mu_B): -9.846863E-03 -9.846863E-03 + ID:0301010100-o Total Spin moment [S] (mu_B): 9.846863E-03 9.846863E-03 + ID:0301010100-o Orbital moment [Lx] (mu_B): 1.219060E-10 1.219060E-10 + ID:0301010100-o Orbital moment [Ly] (mu_B): -1.816711E-11 -1.816711E-11 + ID:0301010100-o Orbital moment [Lz] (mu_B): 1.862460E-04 1.862460E-04 + ID:0301010100-o 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ID:0401010100-o Orbital moment [Lx] (mu_B): -2.304718E-11 -2.304718E-11 + ID:0401010100-o Orbital moment [Ly] (mu_B): -1.721336E-11 -1.721336E-11 + ID:0401010100-o Orbital moment [Lz] (mu_B): -7.940936E-05 -7.940936E-05 + ID:0401010100-o Total Orbital moment [L] (mu_B): 7.940936E-05 7.940936E-05 + ID:0401010100-o Total moment [Jx=Lx+Sx] (mu_B): -2.966695E-11 -2.966695E-11 + ID:0401010100-o Total moment [Jy=Ly+Sy] (mu_B): -2.951518E-11 -2.951518E-11 + ID:0401010100-o Total moment [Jz=Lz+Sz] (mu_B): 8.023459E-03 8.023459E-03 + ID:0401010100-o Total moment [J=L+S] (mu_B): 8.023459E-03 8.023459E-03 + ID:0401010100-o Direction of S (Cartesian): -0.00000000 -0.00000000 1.00000000 + ID:0401010100-o Direction of L (Cartesian): -0.00000029 -0.00000022 -1.00000000 + ID:0401010100-o Direction of J (Cartesian): -0.00000000 -0.00000000 1.00000000 + ID:0401010100-o Angle between L and S vec (deg):179.99997917 + + + ID 0400010100-obs Local dmtx: rho + Real: + 0.05659890 -0.00000000 + -0.00000000 0.06570471 + Imag: + 0.00000000 -0.00000000 + 0.00000000 -0.00000000 + + ID:0400010100-o Occupation: 1.223036E-01 + ID:0400010100-o Energy [Tr(HG)]: 5.779914E-01 + Cartesian Spin axis + ID:0400010100-o Spin moment [Sx] (mu_B): -1.466464E-12 -1.466464E-12 + ID:0400010100-o Spin moment [Sy] (mu_B): -9.161252E-12 -9.161252E-12 + ID:0400010100-o Spin moment [Sz] (mu_B): 9.116370E-03 9.116370E-03 + ID:0400010100-o Total Spin moment [S] (mu_B): 9.116370E-03 9.116370E-03 + ID:0400010100-o Orbital moment [Lx] (mu_B): 0.000000E+00 0.000000E+00 + ID:0400010100-o Orbital moment [Ly] (mu_B): 0.000000E+00 0.000000E+00 + ID:0400010100-o Orbital moment [Lz] (mu_B): 0.000000E+00 0.000000E+00 + ID:0400010100-o Total Orbital moment [L] (mu_B): 0.000000E+00 0.000000E+00 + ID:0400010100-o Total moment [Jx=Lx+Sx] (mu_B): -1.466464E-12 -1.466464E-12 + ID:0400010100-o Total moment [Jy=Ly+Sy] (mu_B): -9.161252E-12 -9.161252E-12 + ID:0400010100-o Total moment [Jz=Lz+Sz] (mu_B): 9.116370E-03 9.116370E-03 + ID:0400010100-o Total moment [J=L+S] (mu_B): 9.116370E-03 9.116370E-03 + ID:0400010100-o Direction of S (Cartesian): -0.00000000 -0.00000000 1.00000000 + ID:0400010100-o Direction of J (Cartesian): -0.00000000 -0.00000000 1.00000000 + + + ID 0502010100-obs Local dmtx: rho + Real: + 0.16374689 0.00000000 -0.00556907 -0.00000001 -0.01797549 -0.00000000 0.00005642 -0.00000000 -0.00037607 0.00000000 + 0.00000000 0.18232063 0.00000000 0.00147415 0.00000001 -0.00502220 -0.00000000 -0.00034688 -0.00000000 -0.00024553 + -0.00556907 0.00000000 0.13146171 -0.00000000 -0.00606776 -0.00000000 -0.00703146 -0.00000000 -0.00041035 -0.00000000 + -0.00000001 0.00147415 -0.00000000 0.18371229 -0.00000000 -0.00078229 -0.00000000 -0.00880945 0.00000000 -0.00060098 + -0.01797549 0.00000001 -0.00606776 -0.00000000 0.17110457 0.00000000 0.00034764 0.00000000 -0.00384664 -0.00000000 + -0.00000000 -0.00502220 -0.00000000 -0.00078229 0.00000000 0.63265642 -0.00000000 0.00372146 0.00000001 0.01721001 + 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Total Spin moment [S] (mu_B): 2.217133E+00 2.217133E+00 + ID:0502010100-o Orbital moment [Lx] (mu_B): 4.834893E-09 4.834893E-09 + ID:0502010100-o Orbital moment [Ly] (mu_B): -1.639001E-09 -1.639001E-09 + ID:0502010100-o Orbital moment [Lz] (mu_B): -1.375629E-02 -1.375629E-02 + ID:0502010100-o Total Orbital moment [L] (mu_B): 1.375629E-02 1.375629E-02 + ID:0502010100-o Total moment [Jx=Lx+Sx] (mu_B): 3.272551E-09 3.272551E-09 + ID:0502010100-o Total moment [Jy=Ly+Sy] (mu_B): -1.437229E-09 -1.437229E-09 + ID:0502010100-o Total moment [Jz=Lz+Sz] (mu_B): 2.203376E+00 2.203376E+00 + ID:0502010100-o Total moment [J=L+S] (mu_B): 2.203376E+00 2.203376E+00 + ID:0502010100-o Direction of S (Cartesian): -0.00000000 0.00000000 1.00000000 + ID:0502010100-o Direction of L (Cartesian): 0.00000035 -0.00000012 -1.00000000 + ID:0502010100-o Direction of J (Cartesian): 0.00000000 -0.00000000 1.00000000 + ID:0502010100-o Angle between L and S vec (deg):179.99997876 + + + ID 0501010100-obs Local dmtx: rho 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Spin moment [Sx] (mu_B): 3.114268E-12 3.114268E-12 + ID:0501010100-o Spin moment [Sy] (mu_B): -2.088723E-11 -2.088723E-11 + ID:0501010100-o Spin moment [Sz] (mu_B): 8.124186E-03 8.124186E-03 + ID:0501010100-o Total Spin moment [S] (mu_B): 8.124186E-03 8.124186E-03 + ID:0501010100-o Orbital moment [Lx] (mu_B): -4.034401E-11 -4.034401E-11 + ID:0501010100-o Orbital moment [Ly] (mu_B): 6.612335E-11 6.612335E-11 + ID:0501010100-o Orbital moment [Lz] (mu_B): -7.954934E-05 -7.954934E-05 + ID:0501010100-o Total Orbital moment [L] (mu_B): 7.954934E-05 7.954934E-05 + ID:0501010100-o Total moment [Jx=Lx+Sx] (mu_B): -3.722974E-11 -3.722974E-11 + ID:0501010100-o Total moment [Jy=Ly+Sy] (mu_B): 4.523611E-11 4.523611E-11 + ID:0501010100-o Total moment [Jz=Lz+Sz] (mu_B): 8.044636E-03 8.044636E-03 + ID:0501010100-o Total moment [J=L+S] (mu_B): 8.044636E-03 8.044636E-03 + ID:0501010100-o Direction of S (Cartesian): 0.00000000 -0.00000000 1.00000000 + ID:0501010100-o Direction of L (Cartesian): 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0.000000E+00 0.000000E+00 + ID:0500010100-o Total moment [Jx=Lx+Sx] (mu_B): -4.269603E-12 -4.269603E-12 + ID:0500010100-o Total moment [Jy=Ly+Sy] (mu_B): -2.465889E-11 -2.465889E-11 + ID:0500010100-o Total moment [Jz=Lz+Sz] (mu_B): 9.109378E-03 9.109378E-03 + ID:0500010100-o Total moment [J=L+S] (mu_B): 9.109378E-03 9.109378E-03 + ID:0500010100-o Direction of S (Cartesian): -0.00000000 -0.00000000 1.00000000 + ID:0500010100-o Direction of J (Cartesian): -0.00000000 -0.00000000 1.00000000 + + + ID 0602010100-obs Local dmtx: rho + Real: + 0.16371936 -0.00000000 0.01056823 0.00000000 0.03474623 -0.00000000 -0.00010707 0.00000000 0.00075540 -0.00000000 + -0.00000000 0.18225162 -0.00000001 -0.00308292 -0.00000000 -0.00502058 0.00000000 0.00068243 0.00000000 0.00048508 + 0.01056823 -0.00000001 0.13147251 0.00000001 0.01156021 -0.00000000 -0.00702071 -0.00000000 0.00081258 -0.00000000 + 0.00000000 -0.00308292 0.00000001 0.18364454 0.00000000 0.00155693 0.00000000 -0.00880568 0.00000000 0.00120066 + 0.03474623 -0.00000000 0.01156021 0.00000000 0.17107194 -0.00000000 -0.00068978 0.00000000 -0.00384662 -0.00000000 + -0.00000000 -0.00502058 -0.00000000 0.00155693 -0.00000000 0.63280362 0.00000000 -0.00741979 -0.00000001 -0.03495421 + -0.00010707 0.00000000 -0.00702071 0.00000000 -0.00068978 0.00000000 0.54988024 0.00000001 0.00421526 0.00000001 + 0.00000000 0.00068243 -0.00000000 -0.00880568 0.00000000 -0.00741979 0.00000001 0.69805565 -0.00000001 -0.00595099 + 0.00075540 0.00000000 0.00081258 0.00000000 -0.00384662 -0.00000001 0.00421526 -0.00000001 0.54660311 -0.00000000 + -0.00000000 0.00048508 -0.00000000 0.00120066 -0.00000000 -0.03495421 0.00000001 -0.00595099 -0.00000000 0.61953543 + Imag: + -0.00000000 -0.00000000 -0.00039810 -0.00000000 0.00067715 -0.00000000 -0.00000441 -0.00000000 0.00000046 0.00000000 + 0.00000000 0.00000000 -0.00000000 -0.00010041 0.00000000 0.00000344 -0.00000000 -0.00000574 0.00000000 0.00000367 + 0.00039810 0.00000000 -0.00000000 0.00000000 -0.00040117 -0.00000000 0.00000305 -0.00000000 -0.00000005 0.00000000 + 0.00000000 0.00010041 -0.00000000 0.00000000 0.00000000 -0.00000141 0.00000000 0.00000108 0.00000000 -0.00000312 + -0.00067715 -0.00000000 0.00040117 -0.00000000 0.00000000 -0.00000000 0.00000289 -0.00000000 -0.00000108 -0.00000000 + 0.00000000 -0.00000344 0.00000000 0.00000141 0.00000000 -0.00000000 0.00000000 -0.00017839 0.00000001 0.00055889 + 0.00000441 0.00000000 -0.00000305 -0.00000000 -0.00000289 -0.00000000 -0.00000000 0.00000001 0.00016175 -0.00000001 + 0.00000000 0.00000574 0.00000000 -0.00000108 0.00000000 0.00017839 -0.00000001 0.00000000 -0.00000001 -0.00019074 + -0.00000046 -0.00000000 0.00000005 -0.00000000 0.00000108 -0.00000001 -0.00016175 0.00000001 -0.00000000 -0.00000000 + -0.00000000 -0.00000367 -0.00000000 0.00000312 0.00000000 -0.00055889 0.00000001 0.00019074 0.00000000 0.00000000 + + ID:0602010100-o Occupation: 3.879038E+00 + ID:0602010100-o Energy [Tr(HG)]: 4.101703E+00 + Cartesian Spin axis + ID:0602010100-o Spin moment [Sx] (mu_B): -1.375801E-09 -1.375801E-09 + ID:0602010100-o Spin moment [Sy] (mu_B): -2.580803E-09 -2.580803E-09 + ID:0602010100-o Spin moment [Sz] (mu_B): 2.217286E+00 2.217286E+00 + ID:0602010100-o Total Spin moment [S] (mu_B): 2.217286E+00 2.217286E+00 + ID:0602010100-o Orbital moment [Lx] (mu_B): -5.016760E-09 -5.016760E-09 + ID:0602010100-o Orbital moment [Ly] (mu_B): 3.708091E-09 3.708091E-09 + ID:0602010100-o Orbital moment [Lz] (mu_B): -1.371543E-02 -1.371543E-02 + ID:0602010100-o Total Orbital moment [L] (mu_B): 1.371543E-02 1.371543E-02 + ID:0602010100-o Total moment [Jx=Lx+Sx] (mu_B): -6.392561E-09 -6.392561E-09 + ID:0602010100-o Total moment [Jy=Ly+Sy] (mu_B): 1.127288E-09 1.127288E-09 + ID:0602010100-o Total moment [Jz=Lz+Sz] (mu_B): 2.203571E+00 2.203571E+00 + ID:0602010100-o Total moment [J=L+S] (mu_B): 2.203571E+00 2.203571E+00 + ID:0602010100-o Direction of S (Cartesian): -0.00000000 -0.00000000 1.00000000 + ID:0602010100-o Direction of L (Cartesian): -0.00000037 0.00000027 -1.00000000 + ID:0602010100-o Direction of J (Cartesian): -0.00000000 0.00000000 1.00000000 + ID:0602010100-o Angle between L and S vec (deg):179.99997395 + + + ID 0601010100-obs Local dmtx: rho + Real: + 0.02191912 -0.00000000 0.00122019 0.00000000 -0.00000433 0.00000000 + -0.00000000 0.02191689 0.00000000 -0.00052125 0.00000000 -0.00001152 + 0.00122019 0.00000000 0.02260990 0.00000000 -0.00052551 -0.00000000 + 0.00000000 -0.00052125 0.00000000 0.02509343 -0.00000000 0.00156309 + -0.00000433 0.00000000 -0.00052551 -0.00000000 0.02512272 0.00000000 + 0.00000000 -0.00001152 -0.00000000 0.00156309 0.00000000 0.02432325 + Imag: + -0.00000000 -0.00000000 -0.00003977 -0.00000000 0.00000030 0.00000000 + 0.00000000 -0.00000000 0.00000000 0.00000001 -0.00000000 0.00000015 + 0.00003977 -0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000000 + 0.00000000 -0.00000001 0.00000000 0.00000000 0.00000000 -0.00001941 + -0.00000030 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 + -0.00000000 -0.00000015 -0.00000000 0.00001941 0.00000000 0.00000000 + + ID:0601010100-o Occupation: 1.409853E-01 + ID:0601010100-o Energy [Tr(HG)]: 8.235280E-01 + Cartesian Spin axis + ID:0601010100-o Spin moment [Sx] (mu_B): 1.012318E-11 1.012318E-11 + ID:0601010100-o Spin moment [Sy] (mu_B): -1.356123E-11 -1.356123E-11 + ID:0601010100-o Spin moment [Sz] (mu_B): 8.102868E-03 8.102868E-03 + ID:0601010100-o Total Spin moment [S] (mu_B): 8.102868E-03 8.102868E-03 + ID:0601010100-o Orbital moment [Lx] (mu_B): 6.662439E-11 6.662439E-11 + ID:0601010100-o Orbital moment [Ly] (mu_B): 4.147685E-12 4.147685E-12 + ID:0601010100-o Orbital moment [Lz] (mu_B): -7.940937E-05 -7.940937E-05 + ID:0601010100-o Total Orbital moment [L] (mu_B): 7.940937E-05 7.940937E-05 + ID:0601010100-o Total moment [Jx=Lx+Sx] (mu_B): 7.674757E-11 7.674757E-11 + ID:0601010100-o Total moment [Jy=Ly+Sy] (mu_B): -9.413543E-12 -9.413543E-12 + ID:0601010100-o Total moment [Jz=Lz+Sz] (mu_B): 8.023458E-03 8.023458E-03 + ID:0601010100-o Total moment [J=L+S] (mu_B): 8.023458E-03 8.023458E-03 + ID:0601010100-o Direction of S (Cartesian): 0.00000000 -0.00000000 1.00000000 + ID:0601010100-o Direction of L (Cartesian): 0.00000084 0.00000005 -1.00000000 + ID:0601010100-o Direction of J (Cartesian): 0.00000001 -0.00000000 1.00000000 + ID:0601010100-o Angle between L and S vec (deg):179.99995178 + + + ID 0600010100-obs Local dmtx: rho + Real: + 0.05659890 -0.00000000 + -0.00000000 0.06570471 + Imag: + 0.00000000 -0.00000000 + 0.00000000 -0.00000000 + + ID:0600010100-o Occupation: 1.223036E-01 + ID:0600010100-o Energy [Tr(HG)]: 5.779914E-01 + Cartesian Spin axis + ID:0600010100-o Spin moment [Sx] (mu_B): -7.812219E-12 -7.812219E-12 + ID:0600010100-o Spin moment [Sy] (mu_B): -1.851677E-11 -1.851677E-11 + ID:0600010100-o Spin moment [Sz] (mu_B): 9.116370E-03 9.116370E-03 + ID:0600010100-o Total Spin moment [S] (mu_B): 9.116370E-03 9.116370E-03 + ID:0600010100-o Orbital moment [Lx] (mu_B): 0.000000E+00 0.000000E+00 + ID:0600010100-o Orbital moment [Ly] (mu_B): 0.000000E+00 0.000000E+00 + ID:0600010100-o Orbital moment [Lz] (mu_B): 0.000000E+00 0.000000E+00 + ID:0600010100-o Total Orbital moment [L] (mu_B): 0.000000E+00 0.000000E+00 + ID:0600010100-o Total moment [Jx=Lx+Sx] (mu_B): -7.812219E-12 -7.812219E-12 + ID:0600010100-o Total moment [Jy=Ly+Sy] (mu_B): -1.851677E-11 -1.851677E-11 + ID:0600010100-o Total moment [Jz=Lz+Sz] (mu_B): 9.116370E-03 9.116370E-03 + ID:0600010100-o Total moment [J=L+S] (mu_B): 9.116370E-03 9.116370E-03 + ID:0600010100-o Direction of S (Cartesian): -0.00000000 -0.00000000 1.00000000 + ID:0600010100-o Direction of J (Cartesian): -0.00000000 -0.00000000 1.00000000 + + + ID 0701010100-obs Local dmtx: rho + Real: + 0.28730549 0.00000000 -0.00001655 -0.00000000 -0.00000002 0.00000000 + 0.00000000 0.29582119 -0.00000000 -0.00194056 0.00000000 0.00000035 + -0.00001655 -0.00000000 0.28980963 0.00000000 -0.00209000 0.00000000 + -0.00000000 -0.00194056 0.00000000 0.26598243 0.00000000 0.00000497 + -0.00000002 0.00000000 -0.00209000 0.00000000 0.26257586 0.00000000 + 0.00000000 0.00000035 0.00000000 0.00000497 0.00000000 0.26334420 + Imag: + -0.00000000 0.00000000 -0.00002400 0.00000000 -0.00000030 -0.00000000 + -0.00000000 0.00000000 -0.00000000 0.00000277 0.00000000 0.00000062 + 0.00002400 0.00000000 0.00000000 0.00000000 0.00006962 -0.00000000 + -0.00000000 -0.00000277 -0.00000000 -0.00000000 0.00000000 -0.00002861 + 0.00000030 -0.00000000 -0.00006962 -0.00000000 -0.00000000 -0.00000000 + 0.00000000 -0.00000062 0.00000000 0.00002861 0.00000000 0.00000000 + + ID:0701010100-o Occupation: 1.664839E+00 + ID:0701010100-o Energy [Tr(HG)]: 3.781380E+00 + Cartesian Spin axis + ID:0701010100-o Spin moment [Sx] (mu_B): 6.089499E-11 6.089499E-11 + ID:0701010100-o Spin moment [Sy] (mu_B): 9.372686E-11 9.372686E-11 + ID:0701010100-o Spin moment [Sz] (mu_B): -8.112780E-02 -8.112780E-02 + ID:0701010100-o Total Spin moment [S] (mu_B): 8.112780E-02 8.112780E-02 + ID:0701010100-o Orbital moment [Lx] (mu_B): 1.747721E-10 1.747721E-10 + ID:0701010100-o Orbital moment [Ly] (mu_B): -1.195610E-10 -1.195610E-10 + ID:0701010100-o Orbital moment [Lz] (mu_B): -1.340886E-04 -1.340886E-04 + ID:0701010100-o Total Orbital moment [L] (mu_B): 1.340886E-04 1.340886E-04 + ID:0701010100-o Total moment [Jx=Lx+Sx] (mu_B): 2.356671E-10 2.356671E-10 + ID:0701010100-o Total moment [Jy=Ly+Sy] (mu_B): -2.583419E-11 -2.583419E-11 + ID:0701010100-o Total moment [Jz=Lz+Sz] (mu_B): -8.126189E-02 -8.126189E-02 + ID:0701010100-o Total moment [J=L+S] (mu_B): 8.126189E-02 8.126189E-02 + ID:0701010100-o Direction of S (Cartesian): 0.00000000 0.00000000 -1.00000000 + ID:0701010100-o Direction of L (Cartesian): 0.00000130 -0.00000089 -1.00000000 + ID:0701010100-o Direction of J (Cartesian): 0.00000000 -0.00000000 -1.00000000 + ID:0701010100-o Angle between L and S vec (deg): 0.00009049 + + + ID 0700010100-obs Local dmtx: rho + Real: + 0.53554700 0.00000000 + 0.00000000 0.52240400 + Imag: + 0.00000000 0.00000000 + -0.00000000 -0.00000000 + + ID:0700010100-o Occupation: 1.057951E+00 + ID:0700010100-o Energy [Tr(HG)]: 1.409113E+00 + Cartesian Spin axis + ID:0700010100-o Spin moment [Sx] (mu_B): 2.828724E-11 2.828724E-11 + ID:0700010100-o Spin moment [Sy] (mu_B): 7.140294E-11 7.140294E-11 + ID:0700010100-o Spin moment [Sz] (mu_B): -1.315824E-02 -1.315824E-02 + ID:0700010100-o Total Spin moment [S] (mu_B): 1.315824E-02 1.315824E-02 + ID:0700010100-o Orbital moment [Lx] (mu_B): 0.000000E+00 0.000000E+00 + ID:0700010100-o Orbital moment [Ly] (mu_B): 0.000000E+00 0.000000E+00 + ID:0700010100-o Orbital moment [Lz] (mu_B): 0.000000E+00 0.000000E+00 + ID:0700010100-o Total Orbital moment [L] (mu_B): 0.000000E+00 0.000000E+00 + ID:0700010100-o Total moment [Jx=Lx+Sx] (mu_B): 2.828724E-11 2.828724E-11 + ID:0700010100-o Total moment [Jy=Ly+Sy] (mu_B): 7.140294E-11 7.140294E-11 + ID:0700010100-o Total moment [Jz=Lz+Sz] (mu_B): -1.315824E-02 -1.315824E-02 + ID:0700010100-o Total moment [J=L+S] (mu_B): 1.315824E-02 1.315824E-02 + ID:0700010100-o Direction of S (Cartesian): 0.00000000 0.00000001 -1.00000000 + ID:0700010100-o Direction of J (Cartesian): 0.00000000 0.00000001 -1.00000000 + + + ID 0801010100-obs Local dmtx: rho + Real: + 0.28730549 -0.00000000 -0.00001251 0.00000000 -0.00000025 0.00000000 + -0.00000000 0.29582119 0.00000000 -0.00194056 -0.00000000 0.00000036 + -0.00001251 0.00000000 0.28980963 -0.00000000 -0.00209000 -0.00000000 + 0.00000000 -0.00194056 -0.00000000 0.26598243 -0.00000000 -0.00002726 + -0.00000025 -0.00000000 -0.00209000 -0.00000000 0.26257586 0.00000000 + 0.00000000 0.00000036 -0.00000000 -0.00002726 0.00000000 0.26334420 + Imag: + -0.00000000 0.00000000 -0.00002633 0.00000000 -0.00000016 0.00000000 + -0.00000000 -0.00000000 -0.00000000 -0.00000277 0.00000000 0.00000061 + 0.00002633 0.00000000 0.00000000 0.00000000 -0.00006962 -0.00000000 + -0.00000000 0.00000277 -0.00000000 0.00000000 0.00000000 -0.00001000 + 0.00000016 -0.00000000 0.00006962 -0.00000000 -0.00000000 -0.00000000 + -0.00000000 -0.00000061 0.00000000 0.00001000 0.00000000 -0.00000000 + + ID:0801010100-o Occupation: 1.664839E+00 + ID:0801010100-o Energy [Tr(HG)]: 3.781380E+00 + Cartesian Spin axis + ID:0801010100-o Spin moment [Sx] (mu_B): -4.539228E-11 -4.539228E-11 + ID:0801010100-o Spin moment [Sy] (mu_B): 4.529029E-12 4.529029E-12 + ID:0801010100-o Spin moment [Sz] (mu_B): -8.112780E-02 -8.112780E-02 + ID:0801010100-o Total Spin moment [S] (mu_B): 8.112780E-02 8.112780E-02 + ID:0801010100-o Orbital moment [Lx] (mu_B): -1.439408E-10 -1.439408E-10 + ID:0801010100-o Orbital moment [Ly] (mu_B): -6.112199E-11 -6.112199E-11 + ID:0801010100-o Orbital moment [Lz] (mu_B): -1.340891E-04 -1.340891E-04 + ID:0801010100-o Total Orbital moment [L] (mu_B): 1.340891E-04 1.340891E-04 + ID:0801010100-o Total moment [Jx=Lx+Sx] (mu_B): -1.893331E-10 -1.893331E-10 + ID:0801010100-o Total moment [Jy=Ly+Sy] (mu_B): -5.659296E-11 -5.659296E-11 + ID:0801010100-o Total moment [Jz=Lz+Sz] (mu_B): -8.126189E-02 -8.126189E-02 + ID:0801010100-o Total moment [J=L+S] (mu_B): 8.126189E-02 8.126189E-02 + ID:0801010100-o Direction of S (Cartesian): -0.00000000 0.00000000 -1.00000000 + ID:0801010100-o Direction of L (Cartesian): -0.00000107 -0.00000046 -1.00000000 + ID:0801010100-o Direction of J (Cartesian): -0.00000000 -0.00000000 -1.00000000 + ID:0801010100-o Angle between L and S vec (deg): 0.00006679 + + + ID 0800010100-obs Local dmtx: rho + Real: + 0.53554700 0.00000000 + 0.00000000 0.52240400 + Imag: + -0.00000000 0.00000000 + -0.00000000 -0.00000000 + + ID:0800010100-o Occupation: 1.057951E+00 + ID:0800010100-o Energy [Tr(HG)]: 1.409113E+00 + Cartesian Spin axis + ID:0800010100-o Spin moment [Sx] (mu_B): 4.908191E-11 4.908191E-11 + ID:0800010100-o Spin moment [Sy] (mu_B): 1.873401E-11 1.873401E-11 + ID:0800010100-o Spin moment [Sz] (mu_B): -1.315824E-02 -1.315824E-02 + ID:0800010100-o Total Spin moment [S] (mu_B): 1.315824E-02 1.315824E-02 + ID:0800010100-o Orbital moment [Lx] (mu_B): 0.000000E+00 0.000000E+00 + ID:0800010100-o Orbital moment [Ly] (mu_B): 0.000000E+00 0.000000E+00 + ID:0800010100-o Orbital moment [Lz] (mu_B): 0.000000E+00 0.000000E+00 + ID:0800010100-o Total Orbital moment [L] (mu_B): 0.000000E+00 0.000000E+00 + ID:0800010100-o Total moment [Jx=Lx+Sx] (mu_B): 4.908191E-11 4.908191E-11 + ID:0800010100-o Total moment [Jy=Ly+Sy] (mu_B): 1.873401E-11 1.873401E-11 + ID:0800010100-o Total moment [Jz=Lz+Sz] (mu_B): -1.315824E-02 -1.315824E-02 + ID:0800010100-o Total moment [J=L+S] (mu_B): 1.315824E-02 1.315824E-02 + ID:0800010100-o Direction of S (Cartesian): 0.00000000 0.00000000 -1.00000000 + ID:0800010100-o Direction of J (Cartesian): 0.00000000 0.00000000 -1.00000000 + + + ID 0901010100-obs Local dmtx: rho + Real: + 0.29263443 -0.00000000 0.00000254 -0.00000000 0.00000074 -0.00000000 + -0.00000000 0.28319747 0.00000000 -0.00179907 0.00000000 0.00000018 + 0.00000254 0.00000000 0.29552444 0.00000000 -0.00146750 -0.00000000 + -0.00000000 -0.00179907 0.00000000 0.26760476 -0.00000000 -0.00000434 + 0.00000074 0.00000000 -0.00146750 -0.00000000 0.26714132 0.00000000 + -0.00000000 0.00000018 -0.00000000 -0.00000434 0.00000000 0.26479336 + Imag: + -0.00000000 0.00000000 0.00000440 0.00000000 0.00000128 -0.00000000 + -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 0.00000031 + -0.00000440 0.00000000 -0.00000000 0.00000000 0.00000000 -0.00000000 + -0.00000000 0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000752 + -0.00000128 -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.00000000 + 0.00000000 -0.00000031 0.00000000 0.00000752 0.00000000 -0.00000000 + + ID:0901010100-o Occupation: 1.670896E+00 + ID:0901010100-o Energy [Tr(HG)]: 3.781162E+00 + Cartesian Spin axis + ID:0901010100-o Spin moment [Sx] (mu_B): -8.918929E-11 -8.918929E-11 + ID:0901010100-o Spin moment [Sy] (mu_B): 8.629733E-11 8.629733E-11 + ID:0901010100-o Spin moment [Sz] (mu_B): -7.190019E-02 -7.190019E-02 + ID:0901010100-o Total Spin moment [S] (mu_B): 7.190019E-02 7.190019E-02 + ID:0901010100-o Orbital moment [Lx] (mu_B): -5.186295E-11 -5.186295E-11 + ID:0901010100-o Orbital moment [Ly] (mu_B): -2.584608E-10 -2.584608E-10 + ID:0901010100-o Orbital moment [Lz] (mu_B): 7.860939E-05 7.860939E-05 + ID:0901010100-o Total Orbital moment [L] (mu_B): 7.860939E-05 7.860939E-05 + ID:0901010100-o Total moment [Jx=Lx+Sx] (mu_B): -1.410522E-10 -1.410522E-10 + ID:0901010100-o Total moment [Jy=Ly+Sy] (mu_B): -1.721634E-10 -1.721634E-10 + ID:0901010100-o Total moment [Jz=Lz+Sz] (mu_B): -7.182158E-02 -7.182158E-02 + ID:0901010100-o Total moment [J=L+S] (mu_B): 7.182158E-02 7.182158E-02 + ID:0901010100-o Direction of S (Cartesian): -0.00000000 0.00000000 -1.00000000 + ID:0901010100-o Direction of L (Cartesian): -0.00000066 -0.00000329 1.00000000 + ID:0901010100-o Direction of J (Cartesian): -0.00000000 -0.00000000 -1.00000000 + ID:0901010100-o Angle between L and S vec (deg):179.99980792 + + + ID 0900010100-obs Local dmtx: rho + Real: + 0.53056280 0.00000000 + 0.00000000 0.52049999 + Imag: + 0.00000000 0.00000000 + -0.00000000 0.00000000 + + ID:0900010100-o Occupation: 1.051063E+00 + ID:0900010100-o Energy [Tr(HG)]: 1.391403E+00 + Cartesian Spin axis + ID:0900010100-o Spin moment [Sx] (mu_B): 2.552259E-12 2.552259E-12 + ID:0900010100-o Spin moment [Sy] (mu_B): 1.128609E-11 1.128609E-11 + ID:0900010100-o Spin moment [Sz] (mu_B): -1.007448E-02 -1.007448E-02 + ID:0900010100-o Total Spin moment [S] (mu_B): 1.007448E-02 1.007448E-02 + ID:0900010100-o Orbital moment [Lx] (mu_B): 0.000000E+00 0.000000E+00 + ID:0900010100-o Orbital moment [Ly] (mu_B): 0.000000E+00 0.000000E+00 + ID:0900010100-o Orbital moment [Lz] (mu_B): 0.000000E+00 0.000000E+00 + ID:0900010100-o Total Orbital moment [L] (mu_B): 0.000000E+00 0.000000E+00 + ID:0900010100-o Total moment [Jx=Lx+Sx] (mu_B): 2.552259E-12 2.552259E-12 + ID:0900010100-o Total moment [Jy=Ly+Sy] (mu_B): 1.128609E-11 1.128609E-11 + ID:0900010100-o Total moment [Jz=Lz+Sz] (mu_B): -1.007448E-02 -1.007448E-02 + ID:0900010100-o Total moment [J=L+S] (mu_B): 1.007448E-02 1.007448E-02 + ID:0900010100-o Direction of S (Cartesian): 0.00000000 0.00000000 -1.00000000 + ID:0900010100-o Direction of J (Cartesian): 0.00000000 0.00000000 -1.00000000 + + + ################################################ + Hurray! The DMFT cycle is converged! + ################################################ + + green_cycle: The DMFT loop was not run to self-consistency, so no electron dens + ity was produced. + + +---------------------------- END OF BRIANNA -----------------------------+ + + + TIME: DMFT: 4.801m in, 0.869m added, 5.670m total + ***main: Stop before density. + + TIME: rspt: 0.005m in, 5.665m added, 5.670m total + + Cpulog for DIAGONAL: + Total Cholesky + + .28354 .04958 + diff --git a/data/CrNiP/UppASD/MC/M(T) b/data/CrNiP/UppASD/MC/M(T) new file mode 100644 index 0000000..b2558d3 --- /dev/null +++ b/data/CrNiP/UppASD/MC/M(T) @@ -0,0 +1,14 @@ +T Ms cv +2.000000 1.130000e-03 7.067950e-01 +5.000000 7.490000e-04 7.213210e-01 +10.000000 3.730000e-04 7.092960e-01 +50.000000 1.017000e-03 5.370500e-01 +100.000000 1.091000e-03 4.255010e-01 +150.000000 1.307000e-03 4.270160e-01 +200.000000 1.520000e-03 4.282510e-01 +250.000000 1.692000e-03 4.587190e-01 +300.000000 1.842000e-03 4.753270e-01 +400.000000 2.092000e-03 6.689240e-01 +500.000000 2.304000e-03 2.902930e-01 +600.000000 2.426000e-03 1.651330e-01 +700.000000 2.500000e-03 1.191270e-01 diff --git a/data/CrNiP/UppASD/MC/inpsd.dat b/data/CrNiP/UppASD/MC/inpsd.dat new file mode 100644 index 0000000..22f24a3 --- /dev/null +++ b/data/CrNiP/UppASD/MC/inpsd.dat @@ -0,0 +1,60 @@ +simid bccFe100 +ncell 25 25 25 System size +BC P P P Boundary conditions (0=vacuum, P=periodic) +cell 5.0575886562 -2.9200001721 0.0000000000 + 0.0000000000 5.8400003443 0.0000000000 + 0.0000000000 0.0000000000 3.5140002072 +Sym 0 Symmetry of lattice (0 for no, 1 for cubic, 2 for 2d cubic, 3 for hexagonal) + +posfile ./posfile +posfiletype D +momfile ./momfile +exchange ./jASD2 +#anisotropy ./kfile + +do_ralloy 0 +Mensemble 1 +tseed 4499 +maptype 3 + +SDEalgh 1 SDE solver: 1=midpoint, 2=heun, 3=heun3, 4=Heun_proper, 5=Depondt +Initmag 3 Initial config of moments (1=random, 2=cone, 3=spec., 4=file) +#restartfile ./restart.bccFe100.out + +ip_mode M Initial phase 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+#https://w3id.org/emmo#EMMO_affe07e4_e9bc_4852_86c6_69e26182a17f,https://w3id.org/emmo/domain/magnetic_material#EMMO_032731f8-874d-5efb-9c9d-6dafaa17ef25,https://w3id.org/emmo#EMMO_8fc576e1_3984_402b_a548_be921b4e1bf4 +#K,A / m,J / K +T,Ms,Cv +2.0,908.717350216406,8.782522289595e-23 +5.0,602.3268100106975,8.963020055960999e-23 +10.0,299.95714303603495,8.813599317936001e-23 +50.0,817.8456151947654,6.67329790905e-23 +100.0,877.3545390142468,5.287207771341001e-23 +150.0,1051.056262595436,5.306032920456e-23 +200.0,1222.3454622379975,5.321378834091001e-23 +250.0,1360.6635013859814,5.699969357679e-23 +300.0,1481.289698317363,5.906337725007001e-23 +400.0,1682.3333598696652,8.311943265084001e-23 +500.0,1852.8183848660174,3.6071346614130006e-23 +600.0,1950.9276917035409,2.0519164018530004e-23 +700.0,2010.436615523022,1.480253160807e-23 diff --git a/data/CrNiP/UppASD/MC/posfile b/data/CrNiP/UppASD/MC/posfile new file mode 100644 index 0000000..e5d91f9 --- /dev/null +++ b/data/CrNiP/UppASD/MC/posfile @@ -0,0 +1,9 @@ +1 1 0.250000 0.000000 0.000000 +2 2 0.750000 0.750000 0.000000 +3 3 0.000000 0.250000 0.000000 +4 4 0.592000 0.000000 0.500000 +5 5 0.408000 0.408000 0.500000 +6 6 0.000000 0.592000 0.500000 +7 7 0.333333 0.666666 0.000000 +8 8 0.666666 0.333333 0.000000 +9 9 0.000000 0.000000 0.500000 diff --git a/data/CrNiP/structure.cif b/data/CrNiP/structure.cif new file mode 100644 index 0000000..48aa11a --- /dev/null +++ b/data/CrNiP/structure.cif @@ -0,0 +1,73 @@ + +#(C) 2019 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure, and the U.S. Secretary of +#Commerce on behalf of the United States. All rights reserved. +data_600596-ICSD +_database_code_ICSD 600596 +_audit_creation_date 2009-08-01 +_chemical_name_systematic 'Chromium nickel phosphide (1/1/1)' +_chemical_formula_structural 'Cr Ni P' +_chemical_formula_sum 'Cr1 Ni1 P1' +_chemical_name_structure_type ZrNiAl-Fe2P +_exptl_crystal_density_diffrn 6.8 +_publ_section_title 'Cr(W)-Ni-P ternary systems' +_publ_section_comment 'Cell and Type only determined' +loop_ +_citation_id +_citation_journal_full +_citation_year +_citation_journal_volume +_citation_page_first +_citation_page_last +_citation_journal_id_ASTM +primary 'Inorganic Materials' 1984 20 360 365 INOMAF +loop_ +_publ_author_name +'Orishchin, S.V.' +'Kuz'ma, Yu.B. (Kuzma, Yu.B.)' +_cell_length_a 5.840(4) +_cell_length_b 5.840(4) +_cell_length_c 3.514(5) +_cell_angle_alpha 90. +_cell_angle_beta 90. +_cell_angle_gamma 120. +_cell_volume 103.79 +_cell_formula_units_Z 3 +_symmetry_space_group_name_H-M 'P -6 2 m' +_symmetry_Int_Tables_number 189 +loop_ +_symmetry_equiv_pos_site_id +_symmetry_equiv_pos_as_xyz +1 '-x, -x+y, -z' +2 'x-y, -y, -z' +3 'y, x, -z' +4 '-x, -x+y, z' +5 'x-y, -y, z' +6 'y, x, z' +7 '-x+y, -x, -z' +8 '-y, x-y, -z' +9 'x, y, -z' +10 '-x+y, -x, z' +11 '-y, x-y, z' +12 'x, y, z' +loop_ +_atom_type_symbol +_atom_type_oxidation_number +Ni0+ 0 +Cr0+ 0 +P0+ 0 +loop_ +_atom_site_label +_atom_site_type_symbol +_atom_site_symmetry_multiplicity +_atom_site_Wyckoff_symbol +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +_atom_site_B_iso_or_equiv +_atom_site_occupancy +_atom_site_attached_hydrogens +Ni1 Ni0+ 3 f 0.25 0 0 . 1. 0 +Cr1 Cr0+ 3 g 0.592 0 0.5 . 1. 0 +P1 P0+ 2 c 0.3333 0.6667 0 . 1. 0 +P2 P0+ 1 b 0 0 0.5 . 1. 0 +#End of TTdata_600596-ICSD