----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:14:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.598926200000000 -5.890001560000000 0.000000000000000 b 7.598926200000000 5.890001560000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.776060670000000 Atomic positions (fractional): *1 Br 0.35020375790083 0.64979624209917 0.35025938771174 79.904 2 Br 0.14979624209917 0.85020375790083 0.85025938771174 79.904 3 Br 0.85020375790083 0.14979624209917 0.14974061228826 79.904 4 Br 0.64979624209917 0.35020375790083 0.64974061228826 79.904 *5 Br 0.78971655912788 0.78971655912788 0.00000000000000 79.904 6 Br 0.71028344087212 0.71028344087212 0.50000000000000 79.904 7 Br 0.21028344087212 0.21028344087212 0.00000000000000 79.904 8 Br 0.28971655912788 0.28971655912788 0.50000000000000 79.904 *9 Br 0.67266440562968 0.08756591951536 0.42730188929807 79.904 10 Br 0.82733559437032 0.41243408048464 0.92730188929807 79.904 11 Br 0.41243408048464 0.82733559437032 0.07269811070193 79.904 12 Br 0.08756591951536 0.67266440562968 0.57269811070193 79.904 *13 Br 0.04706340532801 0.19253743326795 0.70757834068453 79.904 14 Br 0.45293659467199 0.30746256673205 0.20757834068453 79.904 15 Br 0.30746256673205 0.45293659467199 0.79242165931547 79.904 16 Br 0.19253743326795 0.04706340532801 0.29242165931547 79.904 17 Br 0.95293659467199 0.80746256673205 0.29242165931547 79.904 18 Br 0.54706340532801 0.69253743326795 0.79242165931547 79.904 19 Br 0.69253743326795 0.54706340532801 0.20757834068453 79.904 20 Br 0.80746256673205 0.95293659467199 0.70757834068453 79.904 21 Br 0.91243408048464 0.32733559437032 0.42730188929807 79.904 22 Br 0.58756591951536 0.17266440562968 0.92730188929807 79.904 23 Br 0.17266440562968 0.58756591951536 0.07269811070193 79.904 24 Br 0.32733559437032 0.91243408048464 0.57269811070193 79.904 *25 Mo 0.93182341222455 0.06817658777545 0.35860131920480 95.960 26 Mo 0.56817658777545 0.43182341222455 0.85860131920480 95.960 27 Mo 0.43182341222455 0.56817658777545 0.14139868079520 95.960 28 Mo 0.06817658777545 0.93182341222455 0.64139868079520 95.960 *29 Mo 0.14138986769694 0.85861013230306 0.43187077783122 95.960 30 Mo 0.35861013230306 0.64138986769694 0.93187077783122 95.960 31 Mo 0.64138986769694 0.35861013230306 0.06812922216878 95.960 32 Mo 0.85861013230306 0.14138986769694 0.56812922216878 95.960 *33 Mo 0.62211887155489 0.62211887155489 0.00000000000000 95.960 34 Mo 0.87788112844511 0.87788112844511 0.50000000000000 95.960 35 Mo 0.37788112844511 0.37788112844511 0.00000000000000 95.960 36 Mo 0.12211887155489 0.12211887155489 0.50000000000000 95.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 15.197852400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.780003120000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.776060670000000 Atomic positions (fractional): *1 Br 0.50000000000000 0.14979624209917 0.35025938771174 79.904 > 1 2 Br 0.50000000000000 0.35020375790083 0.85025938771174 79.904 > 2 3 Br 0.50000000000000 0.64979624209917 0.14974061228826 79.904 > 3 4 Br 0.50000000000000 0.85020375790083 0.64974061228826 79.904 > 4 *5 Br 0.78971655912788 0.00000000000000 0.00000000000000 79.904 > 5 6 Br 0.71028344087212 0.00000000000000 0.50000000000000 79.904 > 6 7 Br 0.21028344087212 0.00000000000000 0.00000000000000 79.904 > 7 8 Br 0.28971655912788 0.00000000000000 0.50000000000000 79.904 > 8 *9 Br 0.38011516257252 0.70745075694284 0.42730188929807 79.904 > 9 10 Br 0.61988483742748 0.79254924305716 0.92730188929807 79.904 > 10 11 Br 0.61988483742748 0.20745075694284 0.07269811070193 79.904 > 11 12 Br 0.38011516257252 0.29254924305716 0.57269811070193 79.904 > 12 *13 Br 0.11980041929798 0.07273701396997 0.70757834068453 79.904 > 13 14 Br 0.38019958070202 0.92726298603003 0.20757834068453 79.904 > 14 15 Br 0.38019958070202 0.07273701396997 0.79242165931547 79.904 > 15 16 Br 0.11980041929798 0.92726298603003 0.29242165931547 79.904 > 16 17 Br 0.88019958070202 0.92726298603003 0.29242165931547 79.904 > 17 18 Br 0.61980041929798 0.07273701396997 0.79242165931547 79.904 > 18 19 Br 0.61980041929798 0.92726298603003 0.20757834068453 79.904 > 19 20 Br 0.88019958070202 0.07273701396997 0.70757834068453 79.904 > 20 21 Br 0.61988483742748 0.70745075694284 0.42730188929807 79.904 > 21 22 Br 0.38011516257252 0.79254924305716 0.92730188929807 79.904 > 22 23 Br 0.38011516257252 0.20745075694284 0.07269811070193 79.904 > 23 24 Br 0.61988483742748 0.29254924305716 0.57269811070193 79.904 > 24 25 Br 0.00000000000000 0.64979624209917 0.35025938771174 79.904 > 1 26 Br 0.00000000000000 0.85020375790083 0.85025938771174 79.904 > 2 27 Br 0.00000000000000 0.14979624209917 0.14974061228826 79.904 > 3 28 Br 0.00000000000000 0.35020375790083 0.64974061228826 79.904 > 4 29 Br 0.28971655912788 0.50000000000000 0.00000000000000 79.904 > 5 30 Br 0.21028344087212 0.50000000000000 0.50000000000000 79.904 > 6 31 Br 0.71028344087212 0.50000000000000 0.00000000000000 79.904 > 7 32 Br 0.78971655912788 0.50000000000000 0.50000000000000 79.904 > 8 33 Br 0.88011516257252 0.20745075694284 0.42730188929807 79.904 > 9 34 Br 0.11988483742748 0.29254924305716 0.92730188929807 79.904 > 10 35 Br 0.11988483742748 0.70745075694284 0.07269811070193 79.904 > 11 36 Br 0.88011516257252 0.79254924305716 0.57269811070193 79.904 > 12 37 Br 0.61980041929798 0.57273701396997 0.70757834068453 79.904 > 13 38 Br 0.88019958070202 0.42726298603003 0.20757834068453 79.904 > 14 39 Br 0.88019958070202 0.57273701396997 0.79242165931547 79.904 > 15 40 Br 0.61980041929798 0.42726298603003 0.29242165931547 79.904 > 16 41 Br 0.38019958070202 0.42726298603003 0.29242165931547 79.904 > 17 42 Br 0.11980041929798 0.57273701396997 0.79242165931547 79.904 > 18 43 Br 0.11980041929798 0.42726298603003 0.20757834068453 79.904 > 19 44 Br 0.38019958070202 0.57273701396997 0.70757834068453 79.904 > 20 45 Br 0.11988483742748 0.20745075694284 0.42730188929807 79.904 > 21 46 Br 0.88011516257252 0.29254924305716 0.92730188929807 79.904 > 22 47 Br 0.88011516257252 0.70745075694284 0.07269811070193 79.904 > 23 48 Br 0.11988483742748 0.79254924305716 0.57269811070193 79.904 > 24 *49 Mo 0.50000000000000 0.56817658777545 0.35860131920480 95.960 > 25 50 Mo 0.50000000000000 0.93182341222455 0.85860131920480 95.960 > 26 51 Mo 0.50000000000000 0.06817658777545 0.14139868079520 95.960 > 27 52 Mo 0.50000000000000 0.43182341222455 0.64139868079520 95.960 > 28 *53 Mo 0.50000000000000 0.35861013230306 0.43187077783122 95.960 > 29 54 Mo 0.50000000000000 0.14138986769694 0.93187077783122 95.960 > 30 55 Mo 0.50000000000000 0.85861013230306 0.06812922216878 95.960 > 31 56 Mo 0.50000000000000 0.64138986769694 0.56812922216878 95.960 > 32 *57 Mo 0.62211887155489 0.00000000000000 0.00000000000000 95.960 > 33 58 Mo 0.87788112844511 0.00000000000000 0.50000000000000 95.960 > 34 59 Mo 0.37788112844511 0.00000000000000 0.00000000000000 95.960 > 35 60 Mo 0.12211887155489 0.00000000000000 0.50000000000000 95.960 > 36 61 Mo 0.00000000000000 0.06817658777545 0.35860131920480 95.960 > 25 62 Mo 0.00000000000000 0.43182341222455 0.85860131920480 95.960 > 26 63 Mo 0.00000000000000 0.56817658777545 0.14139868079520 95.960 > 27 64 Mo 0.00000000000000 0.93182341222455 0.64139868079520 95.960 > 28 65 Mo 0.00000000000000 0.85861013230306 0.43187077783122 95.960 > 29 66 Mo 0.00000000000000 0.64138986769694 0.93187077783122 95.960 > 30 67 Mo 0.00000000000000 0.35861013230306 0.06812922216878 95.960 > 31 68 Mo 0.00000000000000 0.14138986769694 0.56812922216878 95.960 > 32 69 Mo 0.12211887155489 0.50000000000000 0.00000000000000 95.960 > 33 70 Mo 0.37788112844511 0.50000000000000 0.50000000000000 95.960 > 34 71 Mo 0.87788112844511 0.50000000000000 0.00000000000000 95.960 > 35 72 Mo 0.62211887155489 0.50000000000000 0.50000000000000 95.960 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.197852400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.780003120000000 0.000000000000000 c 0.000000000000000 0.000000000000000 23.552121339999999 Atomic positions (fractional): *1 Br 0.50000000000000 0.14979624209917 0.17512969385587 79.904 > 1 2 Br 0.50000000000000 0.14979624209917 0.67512969385587 79.904 > 1 3 Br 0.50000000000000 0.35020375790083 0.42512969385587 79.904 > 2 4 Br 0.50000000000000 0.35020375790083 0.92512969385587 79.904 > 2 5 Br 0.50000000000000 0.64979624209917 0.07487030614413 79.904 > 3 6 Br 0.50000000000000 0.64979624209917 0.57487030614413 79.904 > 3 7 Br 0.50000000000000 0.85020375790083 0.32487030614413 79.904 > 4 8 Br 0.50000000000000 0.85020375790083 0.82487030614413 79.904 > 4 *9 Br 0.78971655912788 0.00000000000000 0.00000000000000 79.904 > 5 10 Br 0.78971655912788 0.00000000000000 0.50000000000000 79.904 > 5 11 Br 0.71028344087212 0.00000000000000 0.25000000000000 79.904 > 6 12 Br 0.71028344087212 0.00000000000000 0.75000000000000 79.904 > 6 13 Br 0.21028344087212 0.00000000000000 0.00000000000000 79.904 > 7 14 Br 0.21028344087212 0.00000000000000 0.50000000000000 79.904 > 7 15 Br 0.28971655912788 0.00000000000000 0.25000000000000 79.904 > 8 16 Br 0.28971655912788 0.00000000000000 0.75000000000000 79.904 > 8 *17 Br 0.38011516257252 0.70745075694284 0.21365094464904 79.904 > 9 18 Br 0.38011516257252 0.70745075694284 0.71365094464904 79.904 > 9 19 Br 0.61988483742748 0.79254924305716 0.46365094464904 79.904 > 10 20 Br 0.61988483742748 0.79254924305716 0.96365094464904 79.904 > 10 21 Br 0.61988483742748 0.20745075694284 0.03634905535096 79.904 > 11 22 Br 0.61988483742748 0.20745075694284 0.53634905535096 79.904 > 11 23 Br 0.38011516257252 0.29254924305716 0.28634905535096 79.904 > 12 24 Br 0.38011516257252 0.29254924305716 0.78634905535096 79.904 > 12 *25 Br 0.11980041929798 0.07273701396997 0.35378917034227 79.904 > 13 26 Br 0.11980041929798 0.07273701396997 0.85378917034227 79.904 > 13 27 Br 0.38019958070202 0.92726298603003 0.10378917034227 79.904 > 14 28 Br 0.38019958070202 0.92726298603003 0.60378917034227 79.904 > 14 29 Br 0.38019958070202 0.07273701396997 0.39621082965773 79.904 > 15 30 Br 0.38019958070202 0.07273701396997 0.89621082965773 79.904 > 15 31 Br 0.11980041929798 0.92726298603003 0.14621082965773 79.904 > 16 32 Br 0.11980041929798 0.92726298603003 0.64621082965773 79.904 > 16 33 Br 0.88019958070202 0.92726298603003 0.14621082965773 79.904 > 17 34 Br 0.88019958070202 0.92726298603003 0.64621082965773 79.904 > 17 35 Br 0.61980041929798 0.07273701396997 0.39621082965773 79.904 > 18 36 Br 0.61980041929798 0.07273701396997 0.89621082965773 79.904 > 18 37 Br 0.61980041929798 0.92726298603003 0.10378917034227 79.904 > 19 38 Br 0.61980041929798 0.92726298603003 0.60378917034227 79.904 > 19 39 Br 0.88019958070202 0.07273701396997 0.35378917034227 79.904 > 20 40 Br 0.88019958070202 0.07273701396997 0.85378917034227 79.904 > 20 41 Br 0.61988483742748 0.70745075694284 0.21365094464904 79.904 > 21 42 Br 0.61988483742748 0.70745075694284 0.71365094464904 79.904 > 21 43 Br 0.38011516257252 0.79254924305716 0.46365094464904 79.904 > 22 44 Br 0.38011516257252 0.79254924305716 0.96365094464904 79.904 > 22 45 Br 0.38011516257252 0.20745075694284 0.03634905535096 79.904 > 23 46 Br 0.38011516257252 0.20745075694284 0.53634905535096 79.904 > 23 47 Br 0.61988483742748 0.29254924305716 0.28634905535096 79.904 > 24 48 Br 0.61988483742748 0.29254924305716 0.78634905535096 79.904 > 24 49 Br 0.00000000000000 0.64979624209917 0.17512969385587 79.904 > 1 50 Br 0.00000000000000 0.64979624209917 0.67512969385587 79.904 > 1 51 Br 0.00000000000000 0.85020375790083 0.42512969385587 79.904 > 2 52 Br 0.00000000000000 0.85020375790083 0.92512969385587 79.904 > 2 53 Br 0.00000000000000 0.14979624209917 0.07487030614413 79.904 > 3 54 Br 0.00000000000000 0.14979624209917 0.57487030614413 79.904 > 3 55 Br 0.00000000000000 0.35020375790083 0.32487030614413 79.904 > 4 56 Br 0.00000000000000 0.35020375790083 0.82487030614413 79.904 > 4 57 Br 0.28971655912788 0.50000000000000 0.00000000000000 79.904 > 5 58 Br 0.28971655912788 0.50000000000000 0.50000000000000 79.904 > 5 59 Br 0.21028344087212 0.50000000000000 0.25000000000000 79.904 > 6 60 Br 0.21028344087212 0.50000000000000 0.75000000000000 79.904 > 6 61 Br 0.71028344087212 0.50000000000000 0.00000000000000 79.904 > 7 62 Br 0.71028344087212 0.50000000000000 0.50000000000000 79.904 > 7 63 Br 0.78971655912788 0.50000000000000 0.25000000000000 79.904 > 8 64 Br 0.78971655912788 0.50000000000000 0.75000000000000 79.904 > 8 65 Br 0.88011516257252 0.20745075694284 0.21365094464904 79.904 > 9 66 Br 0.88011516257252 0.20745075694284 0.71365094464904 79.904 > 9 67 Br 0.11988483742748 0.29254924305716 0.46365094464904 79.904 > 10 68 Br 0.11988483742748 0.29254924305716 0.96365094464904 79.904 > 10 69 Br 0.11988483742748 0.70745075694284 0.03634905535096 79.904 > 11 70 Br 0.11988483742748 0.70745075694284 0.53634905535096 79.904 > 11 71 Br 0.88011516257252 0.79254924305716 0.28634905535096 79.904 > 12 72 Br 0.88011516257252 0.79254924305716 0.78634905535096 79.904 > 12 73 Br 0.61980041929798 0.57273701396997 0.35378917034227 79.904 > 13 74 Br 0.61980041929798 0.57273701396997 0.85378917034227 79.904 > 13 75 Br 0.88019958070202 0.42726298603003 0.10378917034227 79.904 > 14 76 Br 0.88019958070202 0.42726298603003 0.60378917034227 79.904 > 14 77 Br 0.88019958070202 0.57273701396997 0.39621082965773 79.904 > 15 78 Br 0.88019958070202 0.57273701396997 0.89621082965773 79.904 > 15 79 Br 0.61980041929798 0.42726298603003 0.14621082965773 79.904 > 16 80 Br 0.61980041929798 0.42726298603003 0.64621082965773 79.904 > 16 81 Br 0.38019958070202 0.42726298603003 0.14621082965773 79.904 > 17 82 Br 0.38019958070202 0.42726298603003 0.64621082965773 79.904 > 17 83 Br 0.11980041929798 0.57273701396997 0.39621082965773 79.904 > 18 84 Br 0.11980041929798 0.57273701396997 0.89621082965773 79.904 > 18 85 Br 0.11980041929798 0.42726298603003 0.10378917034227 79.904 > 19 86 Br 0.11980041929798 0.42726298603003 0.60378917034227 79.904 > 19 87 Br 0.38019958070202 0.57273701396997 0.35378917034227 79.904 > 20 88 Br 0.38019958070202 0.57273701396997 0.85378917034227 79.904 > 20 89 Br 0.11988483742748 0.20745075694284 0.21365094464904 79.904 > 21 90 Br 0.11988483742748 0.20745075694284 0.71365094464904 79.904 > 21 91 Br 0.88011516257252 0.29254924305716 0.46365094464904 79.904 > 22 92 Br 0.88011516257252 0.29254924305716 0.96365094464904 79.904 > 22 93 Br 0.88011516257252 0.70745075694284 0.03634905535096 79.904 > 23 94 Br 0.88011516257252 0.70745075694284 0.53634905535096 79.904 > 23 95 Br 0.11988483742748 0.79254924305716 0.28634905535096 79.904 > 24 96 Br 0.11988483742748 0.79254924305716 0.78634905535096 79.904 > 24 *97 Mo 0.50000000000000 0.56817658777545 0.17930065960240 95.960 > 25 98 Mo 0.50000000000000 0.56817658777545 0.67930065960240 95.960 > 25 99 Mo 0.50000000000000 0.93182341222455 0.42930065960240 95.960 > 26 100 Mo 0.50000000000000 0.93182341222455 0.92930065960240 95.960 > 26 101 Mo 0.50000000000000 0.06817658777545 0.07069934039760 95.960 > 27 102 Mo 0.50000000000000 0.06817658777545 0.57069934039760 95.960 > 27 103 Mo 0.50000000000000 0.43182341222455 0.32069934039760 95.960 > 28 104 Mo 0.50000000000000 0.43182341222455 0.82069934039760 95.960 > 28 *105 Mo 0.50000000000000 0.35861013230306 0.21593538891561 95.960 > 29 106 Mo 0.50000000000000 0.35861013230306 0.71593538891561 95.960 > 29 107 Mo 0.50000000000000 0.14138986769694 0.46593538891561 95.960 > 30 108 Mo 0.50000000000000 0.14138986769694 0.96593538891561 95.960 > 30 109 Mo 0.50000000000000 0.85861013230306 0.03406461108439 95.960 > 31 110 Mo 0.50000000000000 0.85861013230306 0.53406461108439 95.960 > 31 111 Mo 0.50000000000000 0.64138986769694 0.28406461108439 95.960 > 32 112 Mo 0.50000000000000 0.64138986769694 0.78406461108439 95.960 > 32 *113 Mo 0.62211887155489 0.00000000000000 0.00000000000000 95.960 > 33 114 Mo 0.62211887155489 0.00000000000000 0.50000000000000 95.960 > 33 115 Mo 0.87788112844511 0.00000000000000 0.25000000000000 95.960 > 34 116 Mo 0.87788112844511 0.00000000000000 0.75000000000000 95.960 > 34 117 Mo 0.37788112844511 0.00000000000000 0.00000000000000 95.960 > 35 118 Mo 0.37788112844511 0.00000000000000 0.50000000000000 95.960 > 35 119 Mo 0.12211887155489 0.00000000000000 0.25000000000000 95.960 > 36 120 Mo 0.12211887155489 0.00000000000000 0.75000000000000 95.960 > 36 121 Mo 0.00000000000000 0.06817658777545 0.17930065960240 95.960 > 25 122 Mo 0.00000000000000 0.06817658777545 0.67930065960240 95.960 > 25 123 Mo 0.00000000000000 0.43182341222455 0.42930065960240 95.960 > 26 124 Mo 0.00000000000000 0.43182341222455 0.92930065960240 95.960 > 26 125 Mo 0.00000000000000 0.56817658777545 0.07069934039760 95.960 > 27 126 Mo 0.00000000000000 0.56817658777545 0.57069934039760 95.960 > 27 127 Mo 0.00000000000000 0.93182341222455 0.32069934039760 95.960 > 28 128 Mo 0.00000000000000 0.93182341222455 0.82069934039760 95.960 > 28 129 Mo 0.00000000000000 0.85861013230306 0.21593538891561 95.960 > 29 130 Mo 0.00000000000000 0.85861013230306 0.71593538891561 95.960 > 29 131 Mo 0.00000000000000 0.64138986769694 0.46593538891561 95.960 > 30 132 Mo 0.00000000000000 0.64138986769694 0.96593538891561 95.960 > 30 133 Mo 0.00000000000000 0.35861013230306 0.03406461108439 95.960 > 31 134 Mo 0.00000000000000 0.35861013230306 0.53406461108439 95.960 > 31 135 Mo 0.00000000000000 0.14138986769694 0.28406461108439 95.960 > 32 136 Mo 0.00000000000000 0.14138986769694 0.78406461108439 95.960 > 32 137 Mo 0.12211887155489 0.50000000000000 0.00000000000000 95.960 > 33 138 Mo 0.12211887155489 0.50000000000000 0.50000000000000 95.960 > 33 139 Mo 0.37788112844511 0.50000000000000 0.25000000000000 95.960 > 34 140 Mo 0.37788112844511 0.50000000000000 0.75000000000000 95.960 > 34 141 Mo 0.87788112844511 0.50000000000000 0.00000000000000 95.960 > 35 142 Mo 0.87788112844511 0.50000000000000 0.50000000000000 95.960 > 35 143 Mo 0.62211887155489 0.50000000000000 0.25000000000000 95.960 > 36 144 Mo 0.62211887155489 0.50000000000000 0.75000000000000 95.960 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.6141948 0.0000000 0.0000000 0.0000000 5.0363583 0.0000000 0.0000000 0.0000000 5.0449603 -------------------------- Born effective charges -------------------------- 1 Br -0.0571315 0.0000000 0.0000000 0.0000000 -1.5771699 -1.5383624 0.0000000 -1.5386033 -1.5756286 2 Br -0.0571315 0.0000000 0.0000000 0.0000000 -1.5771699 1.5383624 0.0000000 1.5386033 -1.5756286 3 Br -0.0571315 0.0000000 0.0000000 0.0000000 -1.5771699 1.5383624 0.0000000 1.5386033 -1.5756286 4 Br -0.0571315 0.0000000 0.0000000 0.0000000 -1.5771699 -1.5383624 0.0000000 -1.5386033 -1.5756286 5 Br -2.3250556 0.0000000 0.0000000 0.0000000 -0.4867856 0.1055612 0.0000000 0.0731861 -0.4791646 6 Br -2.3250556 0.0000000 0.0000000 0.0000000 -0.4867856 -0.1055612 0.0000000 -0.0731861 -0.4791646 7 Br -2.3250556 0.0000000 0.0000000 0.0000000 -0.4867856 0.1055612 0.0000000 0.0731861 -0.4791646 8 Br -2.3250556 0.0000000 0.0000000 0.0000000 -0.4867856 -0.1055612 0.0000000 -0.0731861 -0.4791646 9 Br -0.2505594 0.1750655 -0.1934741 0.2845094 -0.4441901 0.2301308 -0.1985703 0.1951851 -0.0900063 10 Br -0.2505594 0.1750655 0.1934741 0.2845094 -0.4441901 -0.2301308 0.1985703 -0.1951851 -0.0900063 11 Br -0.2505594 -0.1750655 -0.1934741 -0.2845094 -0.4441901 -0.2301308 -0.1985703 -0.1951851 -0.0900063 12 Br -0.2505594 -0.1750655 0.1934741 -0.2845094 -0.4441901 0.2301308 0.1985703 0.1951851 -0.0900063 13 Br -0.2544656 -0.2059636 -0.1855045 -0.2058009 -0.0882078 -0.1982225 -0.2802515 -0.2332103 -0.4497049 14 Br -0.2544656 -0.2059636 0.1855045 -0.2058009 -0.0882078 0.1982225 0.2802515 0.2332103 -0.4497049 15 Br -0.2544656 0.2059636 -0.1855045 0.2058009 -0.0882078 0.1982225 -0.2802515 0.2332103 -0.4497049 16 Br -0.2544656 0.2059636 0.1855045 0.2058009 -0.0882078 -0.1982225 0.2802515 -0.2332103 -0.4497049 17 Br -0.2544656 -0.2059636 -0.1855045 -0.2058009 -0.0882078 -0.1982225 -0.2802515 -0.2332103 -0.4497049 18 Br -0.2544656 -0.2059636 0.1855045 -0.2058009 -0.0882078 0.1982225 0.2802515 0.2332103 -0.4497049 19 Br -0.2544656 0.2059636 -0.1855045 0.2058009 -0.0882078 0.1982225 -0.2802515 0.2332103 -0.4497049 20 Br -0.2544656 0.2059636 0.1855045 0.2058009 -0.0882078 -0.1982225 0.2802515 -0.2332103 -0.4497049 21 Br -0.2505594 -0.1750655 0.1934741 -0.2845094 -0.4441901 0.2301308 0.1985703 0.1951851 -0.0900063 22 Br -0.2505594 -0.1750655 -0.1934741 -0.2845094 -0.4441901 -0.2301308 -0.1985703 -0.1951851 -0.0900063 23 Br -0.2505594 0.1750655 0.1934741 0.2845094 -0.4441901 -0.2301308 0.1985703 -0.1951851 -0.0900063 24 Br -0.2505594 0.1750655 -0.1934741 0.2845094 -0.4441901 0.2301308 -0.1985703 0.1951851 -0.0900063 25 Mo 0.6781075 0.0000000 0.0000000 0.0000000 0.8332645 -0.8860703 0.0000000 -0.2928454 1.6201804 26 Mo 0.6781075 0.0000000 0.0000000 0.0000000 0.8332645 0.8860703 0.0000000 0.2928454 1.6201804 27 Mo 0.6781075 0.0000000 0.0000000 0.0000000 0.8332645 0.8860703 0.0000000 0.2928454 1.6201804 28 Mo 0.6781075 0.0000000 0.0000000 0.0000000 0.8332645 -0.8860703 0.0000000 -0.2928454 1.6201804 29 Mo 0.6695959 0.0000000 0.0000000 0.0000000 1.6289746 0.3021169 0.0000000 0.8771445 0.8453603 30 Mo 0.6695959 0.0000000 0.0000000 0.0000000 1.6289746 -0.3021169 0.0000000 -0.8771445 0.8453603 31 Mo 0.6695959 0.0000000 0.0000000 0.0000000 1.6289746 -0.3021169 0.0000000 -0.8771445 0.8453603 32 Mo 0.6695959 0.0000000 0.0000000 0.0000000 1.6289746 0.3021169 0.0000000 0.8771445 0.8453603 33 Mo 2.0445337 0.0000000 0.0000000 0.0000000 0.6665123 -0.1122140 0.0000000 0.1105026 0.6686749 34 Mo 2.0445337 0.0000000 0.0000000 0.0000000 0.6665123 0.1122140 0.0000000 -0.1105026 0.6686749 35 Mo 2.0445337 0.0000000 0.0000000 0.0000000 0.6665123 -0.1122140 0.0000000 0.1105026 0.6686749 36 Mo 2.0445337 0.0000000 0.0000000 0.0000000 0.6665123 0.1122140 0.0000000 -0.1105026 0.6686749 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 29916/29916 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3122 Number of blocks in projector: 3122 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 736 Use submatrix version of eigh solver. (1) Block: 500 / 736 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 736 / 736 (1) 226 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 246 eigenvectors found. (2) Block: 500 / 560 (2) 246 eigenvectors found. (2) Block: 560 / 560 (2) 56 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 556 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 246 eigenvectors found. (2) Block: 500 / 560 (2) 246 eigenvectors found. (2) Block: 560 / 560 (2) 57 eigenvectors found. (2) Complementary block size: 11 (2) Compute compressed projector. (2) Use standard solver. (2) 7 eigenvectors found. (1) 556 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 422 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 422 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 422 Use standard eigh solver. Tree of FC basis block matrices: - (3122, 3079), data: False |-- (422, 415), data: True |-- (422, 415), data: True |-- (422, 415), data: True |-- (560, 556), data: False |-- (560, 556), data: False |-- (560, 7), data: (560, 11) @ (11, 7) |-- (60, 57), data: True |-- (250, 246), data: True |-- (250, 246), data: True |-- (560, 556), data: False |-- (560, 556), data: False |-- (560, 8), data: (560, 12) @ (12, 8) |-- (60, 56), data: True |-- (250, 246), data: True |-- (250, 246), data: True |-- (736, 722), data: False |-- (736, 10), data: (736, 24) @ (24, 10) |-- (236, 226), data: True |-- (500, 486), data: False |-- (500, 14), data: (500, 28) @ (28, 14) |-- (250, 236), data: True |-- (250, 236), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 560 - Time: 1.016 Solver_block: 200 / 560 - Time: 0.917 Solver_block: 300 / 560 - Time: 0.908 Solver_block: 400 / 560 - Time: 0.911 Solver_block: 500 / 560 - Time: 0.908 Solver_block: 560 / 560 - Time: 0.601 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 5.385 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 29916/29916 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3122 Number of blocks in projector: 3122 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 736 Use submatrix version of eigh solver. (1) Block: 500 / 736 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 736 / 736 (1) 226 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 10 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 246 eigenvectors found. (2) Block: 500 / 560 (2) 246 eigenvectors found. (2) Block: 560 / 560 (2) 56 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 556 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 246 eigenvectors found. (2) Block: 500 / 560 (2) 246 eigenvectors found. (2) Block: 560 / 560 (2) 57 eigenvectors found. (2) Complementary block size: 11 (2) Compute compressed projector. (2) Use standard solver. (2) 7 eigenvectors found. (1) 556 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 422 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 422 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 422 Use standard eigh solver. Tree of FC basis block matrices: - (3122, 3079), data: False |-- (422, 415), data: True |-- (422, 415), data: True |-- (422, 415), data: True |-- (560, 556), data: False |-- (560, 556), data: False |-- (560, 7), data: (560, 11) @ (11, 7) |-- (60, 57), data: True |-- (250, 246), data: True |-- (250, 246), data: True |-- (560, 556), data: False |-- (560, 556), data: False |-- (560, 8), data: (560, 12) @ (12, 8) |-- (60, 56), data: True |-- (250, 246), data: True |-- (250, 246), data: True |-- (736, 722), data: False |-- (736, 10), data: (736, 24) @ (24, 10) |-- (236, 226), data: True |-- (500, 486), data: False |-- (500, 14), data: (500, 28) @ (28, 14) |-- (250, 236), data: True |-- (250, 236), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 08:14:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:14:40]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.598926200000000 -5.890001560000000 0.000000000000000 b 7.598926200000000 5.890001560000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.776060670000000 Atomic positions (fractional): 1 Br 0.35020375790083 0.64979624209917 0.35025938771174 79.904 2 Br 0.14979624209917 0.85020375790083 0.85025938771174 79.904 3 Br 0.85020375790083 0.14979624209917 0.14974061228826 79.904 4 Br 0.64979624209917 0.35020375790083 0.64974061228826 79.904 5 Br 0.78971655912788 0.78971655912788 0.00000000000000 79.904 6 Br 0.71028344087212 0.71028344087212 0.50000000000000 79.904 7 Br 0.21028344087212 0.21028344087212 0.00000000000000 79.904 8 Br 0.28971655912788 0.28971655912788 0.50000000000000 79.904 9 Br 0.67266440562968 0.08756591951536 0.42730188929807 79.904 10 Br 0.82733559437032 0.41243408048464 0.92730188929807 79.904 11 Br 0.41243408048464 0.82733559437032 0.07269811070193 79.904 12 Br 0.08756591951536 0.67266440562968 0.57269811070193 79.904 13 Br 0.04706340532801 0.19253743326795 0.70757834068453 79.904 14 Br 0.45293659467199 0.30746256673205 0.20757834068453 79.904 15 Br 0.30746256673205 0.45293659467199 0.79242165931547 79.904 16 Br 0.19253743326795 0.04706340532801 0.29242165931547 79.904 17 Br 0.95293659467199 0.80746256673205 0.29242165931547 79.904 18 Br 0.54706340532801 0.69253743326795 0.79242165931547 79.904 19 Br 0.69253743326795 0.54706340532801 0.20757834068453 79.904 20 Br 0.80746256673205 0.95293659467199 0.70757834068453 79.904 21 Br 0.91243408048464 0.32733559437032 0.42730188929807 79.904 22 Br 0.58756591951536 0.17266440562968 0.92730188929807 79.904 23 Br 0.17266440562968 0.58756591951536 0.07269811070193 79.904 24 Br 0.32733559437032 0.91243408048464 0.57269811070193 79.904 25 Mo 0.93182341222455 0.06817658777545 0.35860131920480 95.960 26 Mo 0.56817658777545 0.43182341222455 0.85860131920480 95.960 27 Mo 0.43182341222455 0.56817658777545 0.14139868079520 95.960 28 Mo 0.06817658777545 0.93182341222455 0.64139868079520 95.960 29 Mo 0.14138986769694 0.85861013230306 0.43187077783122 95.960 30 Mo 0.35861013230306 0.64138986769694 0.93187077783122 95.960 31 Mo 0.64138986769694 0.35861013230306 0.06812922216878 95.960 32 Mo 0.85861013230306 0.14138986769694 0.56812922216878 95.960 33 Mo 0.62211887155489 0.62211887155489 0.00000000000000 95.960 34 Mo 0.87788112844511 0.87788112844511 0.50000000000000 95.960 35 Mo 0.37788112844511 0.37788112844511 0.00000000000000 95.960 36 Mo 0.12211887155489 0.12211887155489 0.50000000000000 95.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.197852400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.780003120000000 0.000000000000000 c 0.000000000000000 0.000000000000000 23.552121339999999 Atomic positions (fractional): 1 Br 0.50000000000000 0.14979624209917 0.17512969385587 79.904 > 1 2 Br 0.50000000000000 0.14979624209917 0.67512969385587 79.904 > 1 3 Br 0.50000000000000 0.35020375790083 0.42512969385587 79.904 > 3 4 Br 0.50000000000000 0.35020375790083 0.92512969385587 79.904 > 3 5 Br 0.50000000000000 0.64979624209917 0.07487030614413 79.904 > 5 6 Br 0.50000000000000 0.64979624209917 0.57487030614413 79.904 > 5 7 Br 0.50000000000000 0.85020375790083 0.32487030614413 79.904 > 7 8 Br 0.50000000000000 0.85020375790083 0.82487030614413 79.904 > 7 9 Br 0.78971655912788 0.00000000000000 0.00000000000000 79.904 > 9 10 Br 0.78971655912788 0.00000000000000 0.50000000000000 79.904 > 9 11 Br 0.71028344087212 0.00000000000000 0.25000000000000 79.904 > 11 12 Br 0.71028344087212 0.00000000000000 0.75000000000000 79.904 > 11 13 Br 0.21028344087212 0.00000000000000 0.00000000000000 79.904 > 13 14 Br 0.21028344087212 0.00000000000000 0.50000000000000 79.904 > 13 15 Br 0.28971655912788 0.00000000000000 0.25000000000000 79.904 > 15 16 Br 0.28971655912788 0.00000000000000 0.75000000000000 79.904 > 15 17 Br 0.38011516257252 0.70745075694284 0.21365094464904 79.904 > 17 18 Br 0.38011516257252 0.70745075694284 0.71365094464904 79.904 > 17 19 Br 0.61988483742748 0.79254924305716 0.46365094464904 79.904 > 19 20 Br 0.61988483742748 0.79254924305716 0.96365094464904 79.904 > 19 21 Br 0.61988483742748 0.20745075694284 0.03634905535096 79.904 > 21 22 Br 0.61988483742748 0.20745075694284 0.53634905535096 79.904 > 21 23 Br 0.38011516257252 0.29254924305716 0.28634905535096 79.904 > 23 24 Br 0.38011516257252 0.29254924305716 0.78634905535096 79.904 > 23 25 Br 0.11980041929798 0.07273701396997 0.35378917034227 79.904 > 25 26 Br 0.11980041929798 0.07273701396997 0.85378917034227 79.904 > 25 27 Br 0.38019958070202 0.92726298603003 0.10378917034227 79.904 > 27 28 Br 0.38019958070202 0.92726298603003 0.60378917034227 79.904 > 27 29 Br 0.38019958070202 0.07273701396997 0.39621082965773 79.904 > 29 30 Br 0.38019958070202 0.07273701396997 0.89621082965773 79.904 > 29 31 Br 0.11980041929798 0.92726298603003 0.14621082965773 79.904 > 31 32 Br 0.11980041929798 0.92726298603003 0.64621082965773 79.904 > 31 33 Br 0.88019958070202 0.92726298603003 0.14621082965773 79.904 > 33 34 Br 0.88019958070202 0.92726298603003 0.64621082965773 79.904 > 33 35 Br 0.61980041929798 0.07273701396997 0.39621082965773 79.904 > 35 36 Br 0.61980041929798 0.07273701396997 0.89621082965773 79.904 > 35 37 Br 0.61980041929798 0.92726298603003 0.10378917034227 79.904 > 37 38 Br 0.61980041929798 0.92726298603003 0.60378917034227 79.904 > 37 39 Br 0.88019958070202 0.07273701396997 0.35378917034227 79.904 > 39 40 Br 0.88019958070202 0.07273701396997 0.85378917034227 79.904 > 39 41 Br 0.61988483742748 0.70745075694284 0.21365094464904 79.904 > 41 42 Br 0.61988483742748 0.70745075694284 0.71365094464904 79.904 > 41 43 Br 0.38011516257252 0.79254924305716 0.46365094464904 79.904 > 43 44 Br 0.38011516257252 0.79254924305716 0.96365094464904 79.904 > 43 45 Br 0.38011516257252 0.20745075694284 0.03634905535096 79.904 > 45 46 Br 0.38011516257252 0.20745075694284 0.53634905535096 79.904 > 45 47 Br 0.61988483742748 0.29254924305716 0.28634905535096 79.904 > 47 48 Br 0.61988483742748 0.29254924305716 0.78634905535096 79.904 > 47 49 Br 0.00000000000000 0.64979624209917 0.17512969385587 79.904 > 1 50 Br 0.00000000000000 0.64979624209917 0.67512969385587 79.904 > 1 51 Br 0.00000000000000 0.85020375790083 0.42512969385587 79.904 > 3 52 Br 0.00000000000000 0.85020375790083 0.92512969385587 79.904 > 3 53 Br 0.00000000000000 0.14979624209917 0.07487030614413 79.904 > 5 54 Br 0.00000000000000 0.14979624209917 0.57487030614413 79.904 > 5 55 Br 0.00000000000000 0.35020375790083 0.32487030614413 79.904 > 7 56 Br 0.00000000000000 0.35020375790083 0.82487030614413 79.904 > 7 57 Br 0.28971655912788 0.50000000000000 0.00000000000000 79.904 > 9 58 Br 0.28971655912788 0.50000000000000 0.50000000000000 79.904 > 9 59 Br 0.21028344087212 0.50000000000000 0.25000000000000 79.904 > 11 60 Br 0.21028344087212 0.50000000000000 0.75000000000000 79.904 > 11 61 Br 0.71028344087212 0.50000000000000 0.00000000000000 79.904 > 13 62 Br 0.71028344087212 0.50000000000000 0.50000000000000 79.904 > 13 63 Br 0.78971655912788 0.50000000000000 0.25000000000000 79.904 > 15 64 Br 0.78971655912788 0.50000000000000 0.75000000000000 79.904 > 15 65 Br 0.88011516257252 0.20745075694284 0.21365094464904 79.904 > 17 66 Br 0.88011516257252 0.20745075694284 0.71365094464904 79.904 > 17 67 Br 0.11988483742748 0.29254924305716 0.46365094464904 79.904 > 19 68 Br 0.11988483742748 0.29254924305716 0.96365094464904 79.904 > 19 69 Br 0.11988483742748 0.70745075694284 0.03634905535096 79.904 > 21 70 Br 0.11988483742748 0.70745075694284 0.53634905535096 79.904 > 21 71 Br 0.88011516257252 0.79254924305716 0.28634905535096 79.904 > 23 72 Br 0.88011516257252 0.79254924305716 0.78634905535096 79.904 > 23 73 Br 0.61980041929798 0.57273701396997 0.35378917034227 79.904 > 25 74 Br 0.61980041929798 0.57273701396997 0.85378917034227 79.904 > 25 75 Br 0.88019958070202 0.42726298603003 0.10378917034227 79.904 > 27 76 Br 0.88019958070202 0.42726298603003 0.60378917034227 79.904 > 27 77 Br 0.88019958070202 0.57273701396997 0.39621082965773 79.904 > 29 78 Br 0.88019958070202 0.57273701396997 0.89621082965773 79.904 > 29 79 Br 0.61980041929798 0.42726298603003 0.14621082965773 79.904 > 31 80 Br 0.61980041929798 0.42726298603003 0.64621082965773 79.904 > 31 81 Br 0.38019958070202 0.42726298603003 0.14621082965773 79.904 > 33 82 Br 0.38019958070202 0.42726298603003 0.64621082965773 79.904 > 33 83 Br 0.11980041929798 0.57273701396997 0.39621082965773 79.904 > 35 84 Br 0.11980041929798 0.57273701396997 0.89621082965773 79.904 > 35 85 Br 0.11980041929798 0.42726298603003 0.10378917034227 79.904 > 37 86 Br 0.11980041929798 0.42726298603003 0.60378917034227 79.904 > 37 87 Br 0.38019958070202 0.57273701396997 0.35378917034227 79.904 > 39 88 Br 0.38019958070202 0.57273701396997 0.85378917034227 79.904 > 39 89 Br 0.11988483742748 0.20745075694284 0.21365094464904 79.904 > 41 90 Br 0.11988483742748 0.20745075694284 0.71365094464904 79.904 > 41 91 Br 0.88011516257252 0.29254924305716 0.46365094464904 79.904 > 43 92 Br 0.88011516257252 0.29254924305716 0.96365094464904 79.904 > 43 93 Br 0.88011516257252 0.70745075694284 0.03634905535096 79.904 > 45 94 Br 0.88011516257252 0.70745075694284 0.53634905535096 79.904 > 45 95 Br 0.11988483742748 0.79254924305716 0.28634905535096 79.904 > 47 96 Br 0.11988483742748 0.79254924305716 0.78634905535096 79.904 > 47 97 Mo 0.50000000000000 0.56817658777545 0.17930065960240 95.960 > 97 98 Mo 0.50000000000000 0.56817658777545 0.67930065960240 95.960 > 97 99 Mo 0.50000000000000 0.93182341222455 0.42930065960240 95.960 > 99 100 Mo 0.50000000000000 0.93182341222455 0.92930065960240 95.960 > 99 101 Mo 0.50000000000000 0.06817658777545 0.07069934039760 95.960 > 101 102 Mo 0.50000000000000 0.06817658777545 0.57069934039760 95.960 > 101 103 Mo 0.50000000000000 0.43182341222455 0.32069934039760 95.960 > 103 104 Mo 0.50000000000000 0.43182341222455 0.82069934039760 95.960 > 103 105 Mo 0.50000000000000 0.35861013230306 0.21593538891561 95.960 > 105 106 Mo 0.50000000000000 0.35861013230306 0.71593538891561 95.960 > 105 107 Mo 0.50000000000000 0.14138986769694 0.46593538891561 95.960 > 107 108 Mo 0.50000000000000 0.14138986769694 0.96593538891561 95.960 > 107 109 Mo 0.50000000000000 0.85861013230306 0.03406461108439 95.960 > 109 110 Mo 0.50000000000000 0.85861013230306 0.53406461108439 95.960 > 109 111 Mo 0.50000000000000 0.64138986769694 0.28406461108439 95.960 > 111 112 Mo 0.50000000000000 0.64138986769694 0.78406461108439 95.960 > 111 113 Mo 0.62211887155489 0.00000000000000 0.00000000000000 95.960 > 113 114 Mo 0.62211887155489 0.00000000000000 0.50000000000000 95.960 > 113 115 Mo 0.87788112844511 0.00000000000000 0.25000000000000 95.960 > 115 116 Mo 0.87788112844511 0.00000000000000 0.75000000000000 95.960 > 115 117 Mo 0.37788112844511 0.00000000000000 0.00000000000000 95.960 > 117 118 Mo 0.37788112844511 0.00000000000000 0.50000000000000 95.960 > 117 119 Mo 0.12211887155489 0.00000000000000 0.25000000000000 95.960 > 119 120 Mo 0.12211887155489 0.00000000000000 0.75000000000000 95.960 > 119 121 Mo 0.00000000000000 0.06817658777545 0.17930065960240 95.960 > 97 122 Mo 0.00000000000000 0.06817658777545 0.67930065960240 95.960 > 97 123 Mo 0.00000000000000 0.43182341222455 0.42930065960240 95.960 > 99 124 Mo 0.00000000000000 0.43182341222455 0.92930065960240 95.960 > 99 125 Mo 0.00000000000000 0.56817658777545 0.07069934039760 95.960 > 101 126 Mo 0.00000000000000 0.56817658777545 0.57069934039760 95.960 > 101 127 Mo 0.00000000000000 0.93182341222455 0.32069934039760 95.960 > 103 128 Mo 0.00000000000000 0.93182341222455 0.82069934039760 95.960 > 103 129 Mo 0.00000000000000 0.85861013230306 0.21593538891561 95.960 > 105 130 Mo 0.00000000000000 0.85861013230306 0.71593538891561 95.960 > 105 131 Mo 0.00000000000000 0.64138986769694 0.46593538891561 95.960 > 107 132 Mo 0.00000000000000 0.64138986769694 0.96593538891561 95.960 > 107 133 Mo 0.00000000000000 0.35861013230306 0.03406461108439 95.960 > 109 134 Mo 0.00000000000000 0.35861013230306 0.53406461108439 95.960 > 109 135 Mo 0.00000000000000 0.14138986769694 0.28406461108439 95.960 > 111 136 Mo 0.00000000000000 0.14138986769694 0.78406461108439 95.960 > 111 137 Mo 0.12211887155489 0.50000000000000 0.00000000000000 95.960 > 113 138 Mo 0.12211887155489 0.50000000000000 0.50000000000000 95.960 > 113 139 Mo 0.37788112844511 0.50000000000000 0.25000000000000 95.960 > 115 140 Mo 0.37788112844511 0.50000000000000 0.75000000000000 95.960 > 115 141 Mo 0.87788112844511 0.50000000000000 0.00000000000000 95.960 > 117 142 Mo 0.87788112844511 0.50000000000000 0.50000000000000 95.960 > 117 143 Mo 0.62211887155489 0.50000000000000 0.25000000000000 95.960 > 119 144 Mo 0.62211887155489 0.50000000000000 0.75000000000000 95.960 > 119 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.6141948 0.0000000 0.0000000 0.0000000 5.0363583 0.0000000 0.0000000 0.0000000 5.0449603 -------------------------- Born effective charges -------------------------- 1 Br -0.0571315 0.0000000 0.0000000 0.0000000 -1.5771699 -1.5383624 0.0000000 -1.5386033 -1.5756286 2 Br -0.0571315 0.0000000 0.0000000 0.0000000 -1.5771699 1.5383624 0.0000000 1.5386033 -1.5756286 3 Br -0.0571315 0.0000000 0.0000000 0.0000000 -1.5771699 1.5383624 0.0000000 1.5386033 -1.5756286 4 Br -0.0571315 0.0000000 0.0000000 0.0000000 -1.5771699 -1.5383624 0.0000000 -1.5386033 -1.5756286 5 Br -2.3250556 0.0000000 0.0000000 0.0000000 -0.4867856 0.1055612 0.0000000 0.0731861 -0.4791646 6 Br -2.3250556 0.0000000 0.0000000 0.0000000 -0.4867856 -0.1055612 0.0000000 -0.0731861 -0.4791646 7 Br -2.3250556 0.0000000 0.0000000 0.0000000 -0.4867856 0.1055612 0.0000000 0.0731861 -0.4791646 8 Br -2.3250556 0.0000000 0.0000000 0.0000000 -0.4867856 -0.1055612 0.0000000 -0.0731861 -0.4791646 9 Br -0.2505594 0.1750655 -0.1934741 0.2845094 -0.4441901 0.2301308 -0.1985703 0.1951851 -0.0900063 10 Br -0.2505594 0.1750655 0.1934741 0.2845094 -0.4441901 -0.2301308 0.1985703 -0.1951851 -0.0900063 11 Br -0.2505594 -0.1750655 -0.1934741 -0.2845094 -0.4441901 -0.2301308 -0.1985703 -0.1951851 -0.0900063 12 Br -0.2505594 -0.1750655 0.1934741 -0.2845094 -0.4441901 0.2301308 0.1985703 0.1951851 -0.0900063 13 Br -0.2544656 -0.2059636 -0.1855045 -0.2058009 -0.0882078 -0.1982225 -0.2802515 -0.2332103 -0.4497049 14 Br -0.2544656 -0.2059636 0.1855045 -0.2058009 -0.0882078 0.1982225 0.2802515 0.2332103 -0.4497049 15 Br -0.2544656 0.2059636 -0.1855045 0.2058009 -0.0882078 0.1982225 -0.2802515 0.2332103 -0.4497049 16 Br -0.2544656 0.2059636 0.1855045 0.2058009 -0.0882078 -0.1982225 0.2802515 -0.2332103 -0.4497049 17 Br -0.2544656 -0.2059636 -0.1855045 -0.2058009 -0.0882078 -0.1982225 -0.2802515 -0.2332103 -0.4497049 18 Br -0.2544656 -0.2059636 0.1855045 -0.2058009 -0.0882078 0.1982225 0.2802515 0.2332103 -0.4497049 19 Br -0.2544656 0.2059636 -0.1855045 0.2058009 -0.0882078 0.1982225 -0.2802515 0.2332103 -0.4497049 20 Br -0.2544656 0.2059636 0.1855045 0.2058009 -0.0882078 -0.1982225 0.2802515 -0.2332103 -0.4497049 21 Br -0.2505594 -0.1750655 0.1934741 -0.2845094 -0.4441901 0.2301308 0.1985703 0.1951851 -0.0900063 22 Br -0.2505594 -0.1750655 -0.1934741 -0.2845094 -0.4441901 -0.2301308 -0.1985703 -0.1951851 -0.0900063 23 Br -0.2505594 0.1750655 0.1934741 0.2845094 -0.4441901 -0.2301308 0.1985703 -0.1951851 -0.0900063 24 Br -0.2505594 0.1750655 -0.1934741 0.2845094 -0.4441901 0.2301308 -0.1985703 0.1951851 -0.0900063 25 Mo 0.6781075 0.0000000 0.0000000 0.0000000 0.8332645 -0.8860703 0.0000000 -0.2928454 1.6201804 26 Mo 0.6781075 0.0000000 0.0000000 0.0000000 0.8332645 0.8860703 0.0000000 0.2928454 1.6201804 27 Mo 0.6781075 0.0000000 0.0000000 0.0000000 0.8332645 0.8860703 0.0000000 0.2928454 1.6201804 28 Mo 0.6781075 0.0000000 0.0000000 0.0000000 0.8332645 -0.8860703 0.0000000 -0.2928454 1.6201804 29 Mo 0.6695959 0.0000000 0.0000000 0.0000000 1.6289746 0.3021169 0.0000000 0.8771445 0.8453603 30 Mo 0.6695959 0.0000000 0.0000000 0.0000000 1.6289746 -0.3021169 0.0000000 -0.8771445 0.8453603 31 Mo 0.6695959 0.0000000 0.0000000 0.0000000 1.6289746 -0.3021169 0.0000000 -0.8771445 0.8453603 32 Mo 0.6695959 0.0000000 0.0000000 0.0000000 1.6289746 0.3021169 0.0000000 0.8771445 0.8453603 33 Mo 2.0445337 0.0000000 0.0000000 0.0000000 0.6665123 -0.1122140 0.0000000 0.1105026 0.6686749 34 Mo 2.0445337 0.0000000 0.0000000 0.0000000 0.6665123 0.1122140 0.0000000 -0.1105026 0.6686749 35 Mo 2.0445337 0.0000000 0.0000000 0.0000000 0.6665123 -0.1122140 0.0000000 0.1105026 0.6686749 36 Mo 2.0445337 0.0000000 0.0000000 0.0000000 0.6665123 0.1122140 0.0000000 -0.1105026 0.6686749 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 105, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zy) 0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:15:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:15:25]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.598926200000000 -5.890001560000000 0.000000000000000 b 7.598926200000000 5.890001560000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.776060670000000 Atomic positions (fractional): 1 Br 0.35020375790083 0.64979624209917 0.35025938771174 79.904 2 Br 0.14979624209917 0.85020375790083 0.85025938771174 79.904 3 Br 0.85020375790083 0.14979624209917 0.14974061228826 79.904 4 Br 0.64979624209917 0.35020375790083 0.64974061228826 79.904 5 Br 0.78971655912788 0.78971655912788 0.00000000000000 79.904 6 Br 0.71028344087212 0.71028344087212 0.50000000000000 79.904 7 Br 0.21028344087212 0.21028344087212 0.00000000000000 79.904 8 Br 0.28971655912788 0.28971655912788 0.50000000000000 79.904 9 Br 0.67266440562968 0.08756591951536 0.42730188929807 79.904 10 Br 0.82733559437032 0.41243408048464 0.92730188929807 79.904 11 Br 0.41243408048464 0.82733559437032 0.07269811070193 79.904 12 Br 0.08756591951536 0.67266440562968 0.57269811070193 79.904 13 Br 0.04706340532801 0.19253743326795 0.70757834068453 79.904 14 Br 0.45293659467199 0.30746256673205 0.20757834068453 79.904 15 Br 0.30746256673205 0.45293659467199 0.79242165931547 79.904 16 Br 0.19253743326795 0.04706340532801 0.29242165931547 79.904 17 Br 0.95293659467199 0.80746256673205 0.29242165931547 79.904 18 Br 0.54706340532801 0.69253743326795 0.79242165931547 79.904 19 Br 0.69253743326795 0.54706340532801 0.20757834068453 79.904 20 Br 0.80746256673205 0.95293659467199 0.70757834068453 79.904 21 Br 0.91243408048464 0.32733559437032 0.42730188929807 79.904 22 Br 0.58756591951536 0.17266440562968 0.92730188929807 79.904 23 Br 0.17266440562968 0.58756591951536 0.07269811070193 79.904 24 Br 0.32733559437032 0.91243408048464 0.57269811070193 79.904 25 Mo 0.93182341222455 0.06817658777545 0.35860131920480 95.960 26 Mo 0.56817658777545 0.43182341222455 0.85860131920480 95.960 27 Mo 0.43182341222455 0.56817658777545 0.14139868079520 95.960 28 Mo 0.06817658777545 0.93182341222455 0.64139868079520 95.960 29 Mo 0.14138986769694 0.85861013230306 0.43187077783122 95.960 30 Mo 0.35861013230306 0.64138986769694 0.93187077783122 95.960 31 Mo 0.64138986769694 0.35861013230306 0.06812922216878 95.960 32 Mo 0.85861013230306 0.14138986769694 0.56812922216878 95.960 33 Mo 0.62211887155489 0.62211887155489 0.00000000000000 95.960 34 Mo 0.87788112844511 0.87788112844511 0.50000000000000 95.960 35 Mo 0.37788112844511 0.37788112844511 0.00000000000000 95.960 36 Mo 0.12211887155489 0.12211887155489 0.50000000000000 95.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.197852400000000 0.000000000000000 0.000000000000000 b 0.000000000000000 11.780003120000000 0.000000000000000 c 0.000000000000000 0.000000000000000 23.552121339999999 Atomic positions (fractional): 1 Br 0.50000000000000 0.14979624209917 0.17512969385587 79.904 > 1 2 Br 0.50000000000000 0.14979624209917 0.67512969385587 79.904 > 1 3 Br 0.50000000000000 0.35020375790083 0.42512969385587 79.904 > 3 4 Br 0.50000000000000 0.35020375790083 0.92512969385587 79.904 > 3 5 Br 0.50000000000000 0.64979624209917 0.07487030614413 79.904 > 5 6 Br 0.50000000000000 0.64979624209917 0.57487030614413 79.904 > 5 7 Br 0.50000000000000 0.85020375790083 0.32487030614413 79.904 > 7 8 Br 0.50000000000000 0.85020375790083 0.82487030614413 79.904 > 7 9 Br 0.78971655912788 0.00000000000000 0.00000000000000 79.904 > 9 10 Br 0.78971655912788 0.00000000000000 0.50000000000000 79.904 > 9 11 Br 0.71028344087212 0.00000000000000 0.25000000000000 79.904 > 11 12 Br 0.71028344087212 0.00000000000000 0.75000000000000 79.904 > 11 13 Br 0.21028344087212 0.00000000000000 0.00000000000000 79.904 > 13 14 Br 0.21028344087212 0.00000000000000 0.50000000000000 79.904 > 13 15 Br 0.28971655912788 0.00000000000000 0.25000000000000 79.904 > 15 16 Br 0.28971655912788 0.00000000000000 0.75000000000000 79.904 > 15 17 Br 0.38011516257252 0.70745075694284 0.21365094464904 79.904 > 17 18 Br 0.38011516257252 0.70745075694284 0.71365094464904 79.904 > 17 19 Br 0.61988483742748 0.79254924305716 0.46365094464904 79.904 > 19 20 Br 0.61988483742748 0.79254924305716 0.96365094464904 79.904 > 19 21 Br 0.61988483742748 0.20745075694284 0.03634905535096 79.904 > 21 22 Br 0.61988483742748 0.20745075694284 0.53634905535096 79.904 > 21 23 Br 0.38011516257252 0.29254924305716 0.28634905535096 79.904 > 23 24 Br 0.38011516257252 0.29254924305716 0.78634905535096 79.904 > 23 25 Br 0.11980041929798 0.07273701396997 0.35378917034227 79.904 > 25 26 Br 0.11980041929798 0.07273701396997 0.85378917034227 79.904 > 25 27 Br 0.38019958070202 0.92726298603003 0.10378917034227 79.904 > 27 28 Br 0.38019958070202 0.92726298603003 0.60378917034227 79.904 > 27 29 Br 0.38019958070202 0.07273701396997 0.39621082965773 79.904 > 29 30 Br 0.38019958070202 0.07273701396997 0.89621082965773 79.904 > 29 31 Br 0.11980041929798 0.92726298603003 0.14621082965773 79.904 > 31 32 Br 0.11980041929798 0.92726298603003 0.64621082965773 79.904 > 31 33 Br 0.88019958070202 0.92726298603003 0.14621082965773 79.904 > 33 34 Br 0.88019958070202 0.92726298603003 0.64621082965773 79.904 > 33 35 Br 0.61980041929798 0.07273701396997 0.39621082965773 79.904 > 35 36 Br 0.61980041929798 0.07273701396997 0.89621082965773 79.904 > 35 37 Br 0.61980041929798 0.92726298603003 0.10378917034227 79.904 > 37 38 Br 0.61980041929798 0.92726298603003 0.60378917034227 79.904 > 37 39 Br 0.88019958070202 0.07273701396997 0.35378917034227 79.904 > 39 40 Br 0.88019958070202 0.07273701396997 0.85378917034227 79.904 > 39 41 Br 0.61988483742748 0.70745075694284 0.21365094464904 79.904 > 41 42 Br 0.61988483742748 0.70745075694284 0.71365094464904 79.904 > 41 43 Br 0.38011516257252 0.79254924305716 0.46365094464904 79.904 > 43 44 Br 0.38011516257252 0.79254924305716 0.96365094464904 79.904 > 43 45 Br 0.38011516257252 0.20745075694284 0.03634905535096 79.904 > 45 46 Br 0.38011516257252 0.20745075694284 0.53634905535096 79.904 > 45 47 Br 0.61988483742748 0.29254924305716 0.28634905535096 79.904 > 47 48 Br 0.61988483742748 0.29254924305716 0.78634905535096 79.904 > 47 49 Br 0.00000000000000 0.64979624209917 0.17512969385587 79.904 > 1 50 Br 0.00000000000000 0.64979624209917 0.67512969385587 79.904 > 1 51 Br 0.00000000000000 0.85020375790083 0.42512969385587 79.904 > 3 52 Br 0.00000000000000 0.85020375790083 0.92512969385587 79.904 > 3 53 Br 0.00000000000000 0.14979624209917 0.07487030614413 79.904 > 5 54 Br 0.00000000000000 0.14979624209917 0.57487030614413 79.904 > 5 55 Br 0.00000000000000 0.35020375790083 0.32487030614413 79.904 > 7 56 Br 0.00000000000000 0.35020375790083 0.82487030614413 79.904 > 7 57 Br 0.28971655912788 0.50000000000000 0.00000000000000 79.904 > 9 58 Br 0.28971655912788 0.50000000000000 0.50000000000000 79.904 > 9 59 Br 0.21028344087212 0.50000000000000 0.25000000000000 79.904 > 11 60 Br 0.21028344087212 0.50000000000000 0.75000000000000 79.904 > 11 61 Br 0.71028344087212 0.50000000000000 0.00000000000000 79.904 > 13 62 Br 0.71028344087212 0.50000000000000 0.50000000000000 79.904 > 13 63 Br 0.78971655912788 0.50000000000000 0.25000000000000 79.904 > 15 64 Br 0.78971655912788 0.50000000000000 0.75000000000000 79.904 > 15 65 Br 0.88011516257252 0.20745075694284 0.21365094464904 79.904 > 17 66 Br 0.88011516257252 0.20745075694284 0.71365094464904 79.904 > 17 67 Br 0.11988483742748 0.29254924305716 0.46365094464904 79.904 > 19 68 Br 0.11988483742748 0.29254924305716 0.96365094464904 79.904 > 19 69 Br 0.11988483742748 0.70745075694284 0.03634905535096 79.904 > 21 70 Br 0.11988483742748 0.70745075694284 0.53634905535096 79.904 > 21 71 Br 0.88011516257252 0.79254924305716 0.28634905535096 79.904 > 23 72 Br 0.88011516257252 0.79254924305716 0.78634905535096 79.904 > 23 73 Br 0.61980041929798 0.57273701396997 0.35378917034227 79.904 > 25 74 Br 0.61980041929798 0.57273701396997 0.85378917034227 79.904 > 25 75 Br 0.88019958070202 0.42726298603003 0.10378917034227 79.904 > 27 76 Br 0.88019958070202 0.42726298603003 0.60378917034227 79.904 > 27 77 Br 0.88019958070202 0.57273701396997 0.39621082965773 79.904 > 29 78 Br 0.88019958070202 0.57273701396997 0.89621082965773 79.904 > 29 79 Br 0.61980041929798 0.42726298603003 0.14621082965773 79.904 > 31 80 Br 0.61980041929798 0.42726298603003 0.64621082965773 79.904 > 31 81 Br 0.38019958070202 0.42726298603003 0.14621082965773 79.904 > 33 82 Br 0.38019958070202 0.42726298603003 0.64621082965773 79.904 > 33 83 Br 0.11980041929798 0.57273701396997 0.39621082965773 79.904 > 35 84 Br 0.11980041929798 0.57273701396997 0.89621082965773 79.904 > 35 85 Br 0.11980041929798 0.42726298603003 0.10378917034227 79.904 > 37 86 Br 0.11980041929798 0.42726298603003 0.60378917034227 79.904 > 37 87 Br 0.38019958070202 0.57273701396997 0.35378917034227 79.904 > 39 88 Br 0.38019958070202 0.57273701396997 0.85378917034227 79.904 > 39 89 Br 0.11988483742748 0.20745075694284 0.21365094464904 79.904 > 41 90 Br 0.11988483742748 0.20745075694284 0.71365094464904 79.904 > 41 91 Br 0.88011516257252 0.29254924305716 0.46365094464904 79.904 > 43 92 Br 0.88011516257252 0.29254924305716 0.96365094464904 79.904 > 43 93 Br 0.88011516257252 0.70745075694284 0.03634905535096 79.904 > 45 94 Br 0.88011516257252 0.70745075694284 0.53634905535096 79.904 > 45 95 Br 0.11988483742748 0.79254924305716 0.28634905535096 79.904 > 47 96 Br 0.11988483742748 0.79254924305716 0.78634905535096 79.904 > 47 97 Mo 0.50000000000000 0.56817658777545 0.17930065960240 95.960 > 97 98 Mo 0.50000000000000 0.56817658777545 0.67930065960240 95.960 > 97 99 Mo 0.50000000000000 0.93182341222455 0.42930065960240 95.960 > 99 100 Mo 0.50000000000000 0.93182341222455 0.92930065960240 95.960 > 99 101 Mo 0.50000000000000 0.06817658777545 0.07069934039760 95.960 > 101 102 Mo 0.50000000000000 0.06817658777545 0.57069934039760 95.960 > 101 103 Mo 0.50000000000000 0.43182341222455 0.32069934039760 95.960 > 103 104 Mo 0.50000000000000 0.43182341222455 0.82069934039760 95.960 > 103 105 Mo 0.50000000000000 0.35861013230306 0.21593538891561 95.960 > 105 106 Mo 0.50000000000000 0.35861013230306 0.71593538891561 95.960 > 105 107 Mo 0.50000000000000 0.14138986769694 0.46593538891561 95.960 > 107 108 Mo 0.50000000000000 0.14138986769694 0.96593538891561 95.960 > 107 109 Mo 0.50000000000000 0.85861013230306 0.03406461108439 95.960 > 109 110 Mo 0.50000000000000 0.85861013230306 0.53406461108439 95.960 > 109 111 Mo 0.50000000000000 0.64138986769694 0.28406461108439 95.960 > 111 112 Mo 0.50000000000000 0.64138986769694 0.78406461108439 95.960 > 111 113 Mo 0.62211887155489 0.00000000000000 0.00000000000000 95.960 > 113 114 Mo 0.62211887155489 0.00000000000000 0.50000000000000 95.960 > 113 115 Mo 0.87788112844511 0.00000000000000 0.25000000000000 95.960 > 115 116 Mo 0.87788112844511 0.00000000000000 0.75000000000000 95.960 > 115 117 Mo 0.37788112844511 0.00000000000000 0.00000000000000 95.960 > 117 118 Mo 0.37788112844511 0.00000000000000 0.50000000000000 95.960 > 117 119 Mo 0.12211887155489 0.00000000000000 0.25000000000000 95.960 > 119 120 Mo 0.12211887155489 0.00000000000000 0.75000000000000 95.960 > 119 121 Mo 0.00000000000000 0.06817658777545 0.17930065960240 95.960 > 97 122 Mo 0.00000000000000 0.06817658777545 0.67930065960240 95.960 > 97 123 Mo 0.00000000000000 0.43182341222455 0.42930065960240 95.960 > 99 124 Mo 0.00000000000000 0.43182341222455 0.92930065960240 95.960 > 99 125 Mo 0.00000000000000 0.56817658777545 0.07069934039760 95.960 > 101 126 Mo 0.00000000000000 0.56817658777545 0.57069934039760 95.960 > 101 127 Mo 0.00000000000000 0.93182341222455 0.32069934039760 95.960 > 103 128 Mo 0.00000000000000 0.93182341222455 0.82069934039760 95.960 > 103 129 Mo 0.00000000000000 0.85861013230306 0.21593538891561 95.960 > 105 130 Mo 0.00000000000000 0.85861013230306 0.71593538891561 95.960 > 105 131 Mo 0.00000000000000 0.64138986769694 0.46593538891561 95.960 > 107 132 Mo 0.00000000000000 0.64138986769694 0.96593538891561 95.960 > 107 133 Mo 0.00000000000000 0.35861013230306 0.03406461108439 95.960 > 109 134 Mo 0.00000000000000 0.35861013230306 0.53406461108439 95.960 > 109 135 Mo 0.00000000000000 0.14138986769694 0.28406461108439 95.960 > 111 136 Mo 0.00000000000000 0.14138986769694 0.78406461108439 95.960 > 111 137 Mo 0.12211887155489 0.50000000000000 0.00000000000000 95.960 > 113 138 Mo 0.12211887155489 0.50000000000000 0.50000000000000 95.960 > 113 139 Mo 0.37788112844511 0.50000000000000 0.25000000000000 95.960 > 115 140 Mo 0.37788112844511 0.50000000000000 0.75000000000000 95.960 > 115 141 Mo 0.87788112844511 0.50000000000000 0.00000000000000 95.960 > 117 142 Mo 0.87788112844511 0.50000000000000 0.50000000000000 95.960 > 117 143 Mo 0.62211887155489 0.50000000000000 0.25000000000000 95.960 > 119 144 Mo 0.62211887155489 0.50000000000000 0.75000000000000 95.960 > 119 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.6141948 0.0000000 0.0000000 0.0000000 5.0363583 0.0000000 0.0000000 0.0000000 5.0449603 -------------------------- Born effective charges -------------------------- 1 Br -0.0571315 0.0000000 0.0000000 0.0000000 -1.5771699 -1.5383624 0.0000000 -1.5386033 -1.5756286 2 Br -0.0571315 0.0000000 0.0000000 0.0000000 -1.5771699 1.5383624 0.0000000 1.5386033 -1.5756286 3 Br -0.0571315 0.0000000 0.0000000 0.0000000 -1.5771699 1.5383624 0.0000000 1.5386033 -1.5756286 4 Br -0.0571315 0.0000000 0.0000000 0.0000000 -1.5771699 -1.5383624 0.0000000 -1.5386033 -1.5756286 5 Br -2.3250556 0.0000000 0.0000000 0.0000000 -0.4867856 0.1055612 0.0000000 0.0731861 -0.4791646 6 Br -2.3250556 0.0000000 0.0000000 0.0000000 -0.4867856 -0.1055612 0.0000000 -0.0731861 -0.4791646 7 Br -2.3250556 0.0000000 0.0000000 0.0000000 -0.4867856 0.1055612 0.0000000 0.0731861 -0.4791646 8 Br -2.3250556 0.0000000 0.0000000 0.0000000 -0.4867856 -0.1055612 0.0000000 -0.0731861 -0.4791646 9 Br -0.2505594 0.1750655 -0.1934741 0.2845094 -0.4441901 0.2301308 -0.1985703 0.1951851 -0.0900063 10 Br -0.2505594 0.1750655 0.1934741 0.2845094 -0.4441901 -0.2301308 0.1985703 -0.1951851 -0.0900063 11 Br -0.2505594 -0.1750655 -0.1934741 -0.2845094 -0.4441901 -0.2301308 -0.1985703 -0.1951851 -0.0900063 12 Br -0.2505594 -0.1750655 0.1934741 -0.2845094 -0.4441901 0.2301308 0.1985703 0.1951851 -0.0900063 13 Br -0.2544656 -0.2059636 -0.1855045 -0.2058009 -0.0882078 -0.1982225 -0.2802515 -0.2332103 -0.4497049 14 Br -0.2544656 -0.2059636 0.1855045 -0.2058009 -0.0882078 0.1982225 0.2802515 0.2332103 -0.4497049 15 Br -0.2544656 0.2059636 -0.1855045 0.2058009 -0.0882078 0.1982225 -0.2802515 0.2332103 -0.4497049 16 Br -0.2544656 0.2059636 0.1855045 0.2058009 -0.0882078 -0.1982225 0.2802515 -0.2332103 -0.4497049 17 Br -0.2544656 -0.2059636 -0.1855045 -0.2058009 -0.0882078 -0.1982225 -0.2802515 -0.2332103 -0.4497049 18 Br -0.2544656 -0.2059636 0.1855045 -0.2058009 -0.0882078 0.1982225 0.2802515 0.2332103 -0.4497049 19 Br -0.2544656 0.2059636 -0.1855045 0.2058009 -0.0882078 0.1982225 -0.2802515 0.2332103 -0.4497049 20 Br -0.2544656 0.2059636 0.1855045 0.2058009 -0.0882078 -0.1982225 0.2802515 -0.2332103 -0.4497049 21 Br -0.2505594 -0.1750655 0.1934741 -0.2845094 -0.4441901 0.2301308 0.1985703 0.1951851 -0.0900063 22 Br -0.2505594 -0.1750655 -0.1934741 -0.2845094 -0.4441901 -0.2301308 -0.1985703 -0.1951851 -0.0900063 23 Br -0.2505594 0.1750655 0.1934741 0.2845094 -0.4441901 -0.2301308 0.1985703 -0.1951851 -0.0900063 24 Br -0.2505594 0.1750655 -0.1934741 0.2845094 -0.4441901 0.2301308 -0.1985703 0.1951851 -0.0900063 25 Mo 0.6781075 0.0000000 0.0000000 0.0000000 0.8332645 -0.8860703 0.0000000 -0.2928454 1.6201804 26 Mo 0.6781075 0.0000000 0.0000000 0.0000000 0.8332645 0.8860703 0.0000000 0.2928454 1.6201804 27 Mo 0.6781075 0.0000000 0.0000000 0.0000000 0.8332645 0.8860703 0.0000000 0.2928454 1.6201804 28 Mo 0.6781075 0.0000000 0.0000000 0.0000000 0.8332645 -0.8860703 0.0000000 -0.2928454 1.6201804 29 Mo 0.6695959 0.0000000 0.0000000 0.0000000 1.6289746 0.3021169 0.0000000 0.8771445 0.8453603 30 Mo 0.6695959 0.0000000 0.0000000 0.0000000 1.6289746 -0.3021169 0.0000000 -0.8771445 0.8453603 31 Mo 0.6695959 0.0000000 0.0000000 0.0000000 1.6289746 -0.3021169 0.0000000 -0.8771445 0.8453603 32 Mo 0.6695959 0.0000000 0.0000000 0.0000000 1.6289746 0.3021169 0.0000000 0.8771445 0.8453603 33 Mo 2.0445337 0.0000000 0.0000000 0.0000000 0.6665123 -0.1122140 0.0000000 0.1105026 0.6686749 34 Mo 2.0445337 0.0000000 0.0000000 0.0000000 0.6665123 0.1122140 0.0000000 -0.1105026 0.6686749 35 Mo 2.0445337 0.0000000 0.0000000 0.0000000 0.6665123 -0.1122140 0.0000000 0.1105026 0.6686749 36 Mo 2.0445337 0.0000000 0.0000000 0.0000000 0.6665123 0.1122140 0.0000000 -0.1105026 0.6686749 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (zzz) -0.00000001 (zzz) -0.00000001 (zzz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 5 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.41, Number of G-points: 299, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/27) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.420 ( 0.000 0.000 0.000) 0.000 0.605 ( 0.000 0.000 0.000) 0.000 0.825 ( 0.000 0.000 0.000) 0.000 1.008 ( 0.000 0.000 0.000) 0.000 1.128 ( 0.000 0.000 0.000) 0.000 1.195 ( 0.000 0.000 0.000) 0.000 1.227 ( 0.000 0.000 0.000) 0.000 1.344 ( 0.000 0.000 0.000) 0.000 1.502 ( 0.000 0.000 0.000) 0.000 1.570 ( 0.000 0.000 0.000) 0.000 1.749 ( 0.000 0.000 0.000) 0.000 1.774 ( 0.000 0.000 0.000) 0.000 1.806 ( 0.000 0.000 0.000) 0.000 1.840 ( 0.000 0.000 0.000) 0.000 1.853 ( 0.000 0.000 0.000) 0.000 1.942 ( 0.000 0.000 0.000) 0.000 2.076 ( 0.000 0.000 0.000) 0.000 2.303 ( 0.000 0.000 0.000) 0.000 2.317 ( 0.000 0.000 0.000) 0.000 2.434 ( 0.000 0.000 0.000) 0.000 2.468 ( 0.000 0.000 0.000) 0.000 2.892 ( 0.000 0.000 0.000) 0.000 3.050 ( 0.000 0.000 0.000) 0.000 3.051 ( 0.000 0.000 0.000) 0.000 3.207 ( 0.000 0.000 0.000) 0.000 3.300 ( 0.000 0.000 0.000) 0.000 3.368 ( 0.000 0.000 0.000) 0.000 3.375 ( 0.000 0.000 0.000) 0.000 3.465 ( 0.000 0.000 0.000) 0.000 3.614 ( 0.000 0.000 0.000) 0.000 3.618 ( 0.000 0.000 0.000) 0.000 3.626 ( 0.000 0.000 0.000) 0.000 3.674 ( 0.000 0.000 0.000) 0.000 3.678 ( 0.000 0.000 0.000) 0.000 3.727 ( 0.000 0.000 0.000) 0.000 3.727 ( 0.000 0.000 0.000) 0.000 3.749 ( 0.000 0.000 0.000) 0.000 3.750 ( 0.000 0.000 0.000) 0.000 3.754 ( 0.000 0.000 0.000) 0.000 3.760 ( 0.000 0.000 0.000) 0.000 3.803 ( 0.000 0.000 0.000) 0.000 3.816 ( 0.000 0.000 0.000) 0.000 3.830 ( 0.000 0.000 0.000) 0.000 3.857 ( 0.000 0.000 0.000) 0.000 4.121 ( 0.000 0.000 0.000) 0.000 4.406 ( 0.000 0.000 0.000) 0.000 4.446 ( 0.000 0.000 0.000) 0.000 4.450 ( 0.000 0.000 0.000) 0.000 4.484 ( 0.000 0.000 0.000) 0.000 4.640 ( 0.000 0.000 0.000) 0.000 4.642 ( 0.000 0.000 0.000) 0.000 4.697 ( 0.000 0.000 0.000) 0.000 4.745 ( 0.000 0.000 0.000) 0.000 4.750 ( 0.000 0.000 0.000) 0.000 4.833 ( 0.000 0.000 0.000) 0.000 4.879 ( 0.000 0.000 0.000) 0.000 5.078 ( 0.000 0.000 0.000) 0.000 5.128 ( 0.000 0.000 0.000) 0.000 5.131 ( 0.000 0.000 0.000) 0.000 5.131 ( 0.000 0.000 0.000) 0.000 5.174 ( 0.000 0.000 0.000) 0.000 5.180 ( 0.000 0.000 0.000) 0.000 5.188 ( 0.000 0.000 0.000) 0.000 5.246 ( 0.000 0.000 0.000) 0.000 5.250 ( 0.000 0.000 0.000) 0.000 5.724 ( 0.000 0.000 0.000) 0.000 5.811 ( 0.000 0.000 0.000) 0.000 6.200 ( 0.000 0.000 0.000) 0.000 6.270 ( 0.000 0.000 0.000) 0.000 6.922 ( 0.000 0.000 0.000) 0.000 6.926 ( 0.000 0.000 0.000) 0.000 6.953 ( 0.000 0.000 0.000) 0.000 6.960 ( 0.000 0.000 0.000) 0.000 6.970 ( 0.000 0.000 0.000) 0.000 6.971 ( 0.000 0.000 0.000) 0.000 6.986 ( 0.000 0.000 0.000) 0.000 6.989 ( 0.000 0.000 0.000) 0.000 7.152 ( 0.000 0.000 0.000) 0.000 7.222 ( 0.000 0.000 0.000) 0.000 7.384 ( 0.000 0.000 0.000) 0.000 7.445 ( 0.000 0.000 0.000) 0.000 7.470 ( 0.000 0.000 0.000) 0.000 7.491 ( 0.000 0.000 0.000) 0.000 7.735 ( 0.000 0.000 0.000) 0.000 7.800 ( 0.000 0.000 0.000) 0.000 8.365 ( 0.000 0.000 0.000) 0.000 8.366 ( 0.000 0.000 0.000) 0.000 8.399 ( 0.000 0.000 0.000) 0.000 8.420 ( 0.000 0.000 0.000) 0.000 8.421 ( 0.000 0.000 0.000) 0.000 8.501 ( 0.000 0.000 0.000) 0.000 9.486 ( 0.000 0.000 0.000) 0.000 9.491 ( 0.000 0.000 0.000) 0.000 9.540 ( 0.000 0.000 0.000) 0.000 9.592 ( 0.000 0.000 0.000) 0.000 9.606 ( 0.000 0.000 0.000) 0.000 9.636 ( 0.000 0.000 0.000) 0.000 9.758 ( 0.000 0.000 0.000) 0.000 9.758 ( 0.000 0.000 0.000) 0.000 9.781 ( 0.000 0.000 0.000) 0.000 9.820 ( 0.000 0.000 0.000) 0.000 9.862 ( 0.000 0.000 0.000) 0.000 9.895 ( 0.000 0.000 0.000) 0.000 9.979 ( 0.000 0.000 0.000) 0.000 10.018 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/27) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.185 ( 10.207 -2.552 0.000) 10.521 0.374 ( 3.010 -18.630 0.000) 18.872 0.390 ( 2.794 -19.690 0.000) 19.887 0.436 ( 2.114 0.318 0.000) 2.138 0.638 ( -0.057 -3.782 0.000) 3.782 0.842 ( 0.575 -1.873 0.000) 1.959 1.005 ( 0.055 0.737 0.000) 0.739 1.047 ( -0.819 7.506 0.000) 7.551 1.185 ( 0.937 5.987 0.000) 6.060 1.190 ( -0.580 2.357 0.000) 2.427 1.338 ( -1.510 -2.381 0.000) 2.819 1.542 ( -0.121 2.395 0.000) 2.398 1.558 ( -0.228 -5.340 0.000) 5.345 1.739 ( 1.289 2.246 0.000) 2.590 1.786 ( -1.867 -2.134 0.000) 2.835 1.813 ( -0.147 -1.248 0.000) 1.257 1.829 ( -1.178 1.225 0.000) 1.699 1.849 ( -0.262 0.010 0.000) 0.262 1.933 ( 0.043 1.166 0.000) 1.167 2.030 ( -1.719 3.482 0.000) 3.883 2.322 ( 0.262 -1.653 0.000) 1.673 2.328 ( 0.649 -0.695 0.000) 0.952 2.433 ( 0.580 0.712 0.000) 0.918 2.456 ( 0.264 1.499 0.000) 1.522 2.908 ( 0.003 -1.739 0.000) 1.739 3.022 ( -0.105 2.598 0.000) 2.600 3.051 ( -0.257 -0.246 0.000) 0.356 3.167 ( 0.129 3.871 0.000) 3.873 3.317 ( 0.083 -1.822 0.000) 1.824 3.382 ( 0.024 -1.659 0.000) 1.659 3.419 ( -0.065 -3.961 0.000) 3.961 3.450 ( -0.066 1.699 0.000) 1.700 3.571 ( -0.059 4.220 0.000) 4.220 3.579 ( -0.008 2.343 0.000) 2.343 3.662 ( -0.221 -2.648 0.000) 2.657 3.677 ( 0.150 -0.308 0.000) 0.343 3.704 ( -0.160 -2.293 0.000) 2.299 3.719 ( -0.055 0.783 0.000) 0.785 3.728 ( 0.078 -0.133 0.000) 0.154 3.741 ( 0.025 0.519 0.000) 0.520 3.751 ( -0.031 -0.105 0.000) 0.110 3.753 ( -0.093 -0.161 0.000) 0.186 3.775 ( -0.008 -1.104 0.000) 1.104 3.796 ( 0.132 0.866 0.000) 0.876 3.813 ( -0.069 0.600 0.000) 0.604 3.832 ( -1.203 1.639 0.000) 2.033 3.881 ( -0.020 -5.122 0.000) 5.122 4.105 ( 0.008 1.934 0.000) 1.934 4.406 ( -0.643 -0.505 0.000) 0.817 4.438 ( -0.382 0.866 0.000) 0.947 4.451 ( 0.269 -0.461 0.000) 0.534 4.493 ( 0.996 1.033 0.000) 1.435 4.644 ( 0.062 -0.152 0.000) 0.164 4.652 ( -0.008 -1.081 0.000) 1.081 4.681 ( -0.083 1.123 0.000) 1.126 4.737 ( -0.036 0.912 0.000) 0.913 4.794 ( -0.094 -4.397 0.000) 4.398 4.843 ( 0.778 -0.544 0.000) 0.949 4.900 ( 2.535 2.078 0.000) 3.277 5.083 ( -0.199 -0.700 0.000) 0.727 5.090 ( -0.103 4.261 0.000) 4.262 5.131 ( -0.162 0.025 0.000) 0.164 5.177 ( -1.767 -1.001 0.000) 2.031 5.181 ( -0.028 0.857 0.000) 0.857 5.184 ( -0.079 -0.985 0.000) 0.988 5.186 ( 0.001 -0.667 0.000) 0.667 5.241 ( 0.037 0.640 0.000) 0.642 5.243 ( -0.028 0.843 0.000) 0.843 5.734 ( 0.065 -1.041 0.000) 1.043 5.804 ( 0.039 0.826 0.000) 0.827 6.206 ( -0.034 -0.693 0.000) 0.694 6.263 ( -0.073 0.792 0.000) 0.795 6.926 ( 0.094 -0.388 0.000) 0.400 6.929 ( -0.030 -0.401 0.000) 0.403 6.962 ( -0.195 -0.094 0.000) 0.217 6.965 ( -0.165 0.456 0.000) 0.485 6.966 ( -0.071 0.402 0.000) 0.409 6.969 ( -0.186 0.419 0.000) 0.459 6.989 ( 0.129 -0.482 0.000) 0.499 7.071 ( -6.931 -4.079 0.000) 8.042 7.159 ( 0.003 -0.830 0.000) 0.830 7.216 ( -0.028 0.692 0.000) 0.692 7.396 ( -0.343 -1.577 0.000) 1.614 7.482 ( 0.856 -0.571 0.000) 1.029 7.484 ( 0.073 0.918 0.000) 0.921 7.541 ( 6.112 5.374 0.000) 8.139 7.746 ( 1.660 0.056 0.000) 1.661 7.798 ( -0.936 -0.413 0.000) 1.023 8.370 ( 0.022 -0.554 0.000) 0.554 8.372 ( -0.039 -0.620 0.000) 0.621 8.408 ( -0.009 -1.060 0.000) 1.060 8.415 ( -0.094 0.572 0.000) 0.580 8.416 ( -0.043 0.557 0.000) 0.559 8.491 ( -0.019 1.156 0.000) 1.156 9.497 ( -0.100 -1.261 0.000) 1.265 9.501 ( -0.030 -1.234 0.000) 1.234 9.546 ( -0.400 -1.021 0.000) 1.096 9.583 ( 0.200 1.212 0.000) 1.228 9.594 ( -0.106 1.202 0.000) 1.207 9.620 ( 0.254 1.860 0.000) 1.877 9.764 ( 0.255 -0.468 0.000) 0.533 9.777 ( 0.276 -1.693 0.000) 1.716 9.794 ( 0.125 -1.286 0.000) 1.292 9.818 ( -0.207 0.123 0.000) 0.240 9.858 ( 0.380 0.779 0.000) 0.866 9.886 ( -0.443 0.891 0.000) 0.995 9.975 ( 0.301 0.535 0.000) 0.614 10.013 ( -0.541 0.728 0.000) 0.907 ======================= Grid point 2 (3/27) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.340 ( 6.130 -2.563 0.000) 6.644 0.424 ( -0.821 2.003 0.000) 2.165 0.698 ( 2.617 -12.702 0.000) 12.969 0.704 ( 0.269 -10.998 0.000) 11.002 0.744 ( 1.455 -9.955 0.000) 10.061 0.884 ( -1.019 4.623 0.000) 4.734 0.916 ( 2.132 0.343 0.000) 2.159 0.972 ( -1.457 2.338 0.000) 2.755 1.051 ( 0.288 9.388 0.000) 9.392 1.067 ( -2.238 7.907 0.000) 8.218 1.409 ( -0.527 -5.996 0.000) 6.019 1.490 ( 0.224 3.846 0.000) 3.853 1.648 ( -1.027 -5.474 0.000) 5.569 1.707 ( 1.758 3.810 0.000) 4.196 1.787 ( -1.673 -1.074 0.000) 1.988 1.795 ( 0.156 1.573 0.000) 1.581 1.840 ( -1.096 -2.245 0.000) 2.498 1.849 ( 0.400 0.189 0.000) 0.443 1.915 ( 0.057 0.563 0.000) 0.566 1.944 ( -0.807 3.560 0.000) 3.650 2.350 ( 0.951 -0.375 0.000) 1.023 2.351 ( -0.570 -1.607 0.000) 1.706 2.426 ( 0.074 0.417 0.000) 0.424 2.432 ( 0.468 1.573 0.000) 1.641 2.944 ( -0.217 -2.329 0.000) 2.339 2.979 ( 0.138 2.307 0.000) 2.311 3.059 ( -0.491 -1.626 0.000) 1.699 3.101 ( 0.408 3.875 0.000) 3.896 3.359 ( 0.120 -2.818 0.000) 2.820 3.409 ( -0.127 2.554 0.000) 2.557 3.427 ( 0.127 -3.134 0.000) 3.136 3.485 ( -0.166 -3.584 0.000) 3.588 3.495 ( -0.113 4.274 0.000) 4.275 3.538 ( 0.161 2.769 0.000) 2.774 3.688 ( 0.285 -0.554 0.000) 0.622 3.702 ( -0.174 0.088 0.000) 0.195 3.710 ( 0.176 -2.137 0.000) 2.144 3.729 ( -0.067 -0.412 0.000) 0.418 3.735 ( 0.034 0.312 0.000) 0.314 3.744 ( -0.235 -1.992 0.000) 2.006 3.752 ( -0.085 0.036 0.000) 0.093 3.754 ( -0.084 -0.087 0.000) 0.121 3.771 ( -1.021 2.424 0.000) 2.630 3.777 ( 0.259 1.693 0.000) 1.713 3.793 ( 0.029 -0.926 0.000) 0.927 3.807 ( -0.082 0.700 0.000) 0.705 3.975 ( -0.041 -5.480 0.000) 5.480 4.056 ( 0.032 3.899 0.000) 3.899 4.408 ( -0.582 -0.767 0.000) 0.963 4.419 ( 0.028 0.961 0.000) 0.961 4.467 ( 0.168 -0.929 0.000) 0.944 4.484 ( 0.260 1.045 0.000) 1.077 4.649 ( 0.117 -0.358 0.000) 0.377 4.659 ( -0.147 0.542 0.000) 0.562 4.682 ( 0.142 -1.602 0.000) 1.608 4.713 ( -0.147 1.664 0.000) 1.671 4.868 ( 0.587 -1.098 0.000) 1.245 4.880 ( 0.328 -3.350 0.000) 3.366 4.897 ( 0.297 -1.481 0.000) 1.510 4.997 ( -0.026 6.293 0.000) 6.293 5.098 ( -0.138 -1.288 0.000) 1.295 5.120 ( -0.167 1.080 0.000) 1.093 5.168 ( 0.168 0.464 0.000) 0.494 5.170 ( -0.568 -0.032 0.000) 0.568 5.202 ( 0.016 -1.160 0.000) 1.160 5.205 ( 0.039 -1.316 0.000) 1.316 5.224 ( -0.036 1.262 0.000) 1.263 5.226 ( 0.022 1.143 0.000) 1.143 5.758 ( 0.059 -1.566 0.000) 1.567 5.785 ( 0.006 1.435 0.000) 1.435 6.222 ( 0.010 -1.165 0.000) 1.165 6.244 ( -0.078 1.233 0.000) 1.236 6.936 ( 0.169 -0.555 0.000) 0.580 6.938 ( -0.030 -0.551 0.000) 0.552 6.954 ( -0.074 0.551 0.000) 0.556 6.954 ( -0.162 0.530 0.000) 0.554 6.959 ( -0.160 0.151 0.000) 0.220 6.960 ( -0.022 0.357 0.000) 0.357 7.010 ( 0.823 -1.102 0.000) 1.375 7.042 ( -2.517 0.004 0.000) 2.517 7.178 ( 0.004 -1.265 0.000) 1.265 7.199 ( -0.015 1.179 0.000) 1.179 7.426 ( -0.151 -2.199 0.000) 2.204 7.461 ( 0.022 1.863 0.000) 1.863 7.505 ( 0.397 -1.070 0.000) 1.141 7.526 ( 1.279 2.047 0.000) 2.414 7.770 ( 2.228 0.336 0.000) 2.254 7.789 ( -1.767 -0.587 0.000) 1.861 8.383 ( 0.061 -0.909 0.000) 0.911 8.385 ( 0.003 -0.948 0.000) 0.948 8.401 ( -0.097 0.930 0.000) 0.935 8.402 ( -0.046 0.918 0.000) 0.919 8.433 ( 0.003 -1.758 0.000) 1.758 8.464 ( -0.017 1.814 0.000) 1.814 9.524 ( -0.177 -2.020 0.000) 2.028 9.529 ( 0.017 -1.944 0.000) 1.944 9.557 ( 0.129 1.643 0.000) 1.648 9.564 ( -0.509 -1.447 0.000) 1.534 9.565 ( -0.104 1.942 0.000) 1.944 9.590 ( 0.558 2.150 0.000) 2.221 9.782 ( 0.587 -0.850 0.000) 1.033 9.801 ( -0.428 0.168 0.000) 0.460 9.820 ( 0.347 -1.534 0.000) 1.573 9.821 ( -0.011 -1.658 0.000) 1.658 9.845 ( 0.349 1.358 0.000) 1.402 9.857 ( -0.565 1.647 0.000) 1.741 9.975 ( 0.946 0.338 0.000) 1.004 9.990 ( -1.290 0.331 0.000) 1.331 ======================= Grid point 6 (4/27) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.231 ( 8.421 0.000 0.000) 8.421 0.240 ( 8.625 0.000 0.000) 8.625 0.327 ( 10.236 0.000 0.000) 10.236 0.489 ( 3.823 0.000 0.000) 3.823 0.599 ( -0.699 -0.000 0.000) 0.699 0.825 ( -0.101 -0.000 0.000) 0.101 1.012 ( -0.101 -0.000 0.000) 0.101 1.100 ( -2.156 -0.000 0.000) 2.156 1.201 ( 0.368 0.000 0.000) 0.368 1.264 ( 2.612 0.000 0.000) 2.612 1.288 ( -3.434 -0.000 0.000) 3.434 1.497 ( -0.212 -0.000 0.000) 0.212 1.569 ( -0.021 -0.000 0.000) 0.021 1.733 ( -2.051 -0.000 0.000) 2.051 1.777 ( 1.197 0.000 0.000) 1.197 1.793 ( -1.486 -0.000 0.000) 1.486 1.815 ( -1.055 -0.000 0.000) 1.055 1.846 ( -0.477 -0.000 0.000) 0.477 1.958 ( 1.419 0.000 0.000) 1.419 2.028 ( -2.498 -0.000 0.000) 2.498 2.310 ( 0.061 0.000 0.000) 0.061 2.331 ( 0.738 0.000 0.000) 0.738 2.449 ( 0.590 0.000 0.000) 0.590 2.473 ( 0.262 0.000 0.000) 0.262 2.894 ( 0.083 0.000 0.000) 0.083 3.045 ( -0.305 -0.000 0.000) 0.305 3.046 ( -0.301 -0.000 0.000) 0.301 3.217 ( 0.645 0.000 0.000) 0.645 3.302 ( 0.143 0.000 0.000) 0.143 3.369 ( 0.032 0.000 0.000) 0.032 3.374 ( 0.005 0.000 0.000) 0.005 3.464 ( -0.100 -0.000 0.000) 0.100 3.616 ( -0.309 -0.000 0.000) 0.309 3.617 ( 0.006 0.000 0.000) 0.006 3.619 ( 0.410 0.000 0.000) 0.410 3.669 ( -0.223 -0.000 0.000) 0.223 3.684 ( 0.254 0.000 0.000) 0.254 3.727 ( -0.014 -0.000 0.000) 0.014 3.727 ( 0.009 0.000 0.000) 0.009 3.747 ( -0.181 -0.000 0.000) 0.181 3.750 ( 0.021 0.000 0.000) 0.021 3.752 ( -0.095 -0.000 0.000) 0.095 3.759 ( -0.016 -0.000 0.000) 0.016 3.806 ( 0.245 0.000 0.000) 0.245 3.818 ( -0.157 -0.000 0.000) 0.157 3.830 ( -0.037 -0.000 0.000) 0.037 3.841 ( -0.846 -0.000 0.000) 0.846 4.122 ( 0.016 0.000 0.000) 0.016 4.396 ( -0.301 -0.000 0.000) 0.301 4.449 ( 0.008 0.000 0.000) 0.008 4.453 ( 0.378 0.000 0.000) 0.378 4.514 ( 0.055 0.000 0.000) 0.055 4.640 ( 0.006 0.000 0.000) 0.006 4.644 ( 0.095 0.000 0.000) 0.095 4.696 ( -0.093 -0.000 0.000) 0.093 4.745 ( 0.006 0.000 0.000) 0.006 4.748 ( -0.131 -0.000 0.000) 0.131 4.847 ( 0.473 0.000 0.000) 0.473 4.940 ( -1.185 -0.000 0.000) 1.185 5.077 ( -0.069 -0.000 0.000) 0.069 5.126 ( -0.121 -0.000 0.000) 0.121 5.127 ( -0.261 -0.000 0.000) 0.261 5.127 ( -0.274 -0.000 0.000) 0.274 5.176 ( 0.104 0.000 0.000) 0.104 5.180 ( -0.011 -0.000 0.000) 0.011 5.187 ( -0.046 -0.000 0.000) 0.046 5.248 ( 0.068 0.000 0.000) 0.068 5.249 ( -0.066 -0.000 0.000) 0.066 5.726 ( 0.117 0.000 0.000) 0.117 5.812 ( 0.074 0.000 0.000) 0.074 6.199 ( -0.084 -0.000 0.000) 0.084 6.269 ( -0.113 -0.000 0.000) 0.113 6.924 ( 0.145 0.000 0.000) 0.145 6.925 ( -0.036 -0.000 0.000) 0.036 6.949 ( -0.216 -0.000 0.000) 0.216 6.956 ( -0.269 -0.000 0.000) 0.269 6.968 ( -0.185 -0.000 0.000) 0.185 6.968 ( -0.135 -0.000 0.000) 0.135 6.986 ( 0.039 0.000 0.000) 0.039 6.987 ( -0.091 -0.000 0.000) 0.091 7.152 ( 0.006 0.000 0.000) 0.006 7.222 ( -0.004 -0.000 0.000) 0.004 7.377 ( -0.170 -0.000 0.000) 0.170 7.488 ( 0.530 0.000 0.000) 0.530 7.489 ( -0.096 -0.000 0.000) 0.096 7.597 ( -2.579 -0.000 0.000) 2.579 7.783 ( -0.772 -0.000 0.000) 0.772 7.823 ( 4.158 0.000 0.000) 4.158 8.365 ( -0.024 -0.000 0.000) 0.024 8.366 ( 0.032 0.000 0.000) 0.032 8.399 ( -0.023 -0.000 0.000) 0.023 8.418 ( -0.128 -0.000 0.000) 0.128 8.420 ( -0.079 -0.000 0.000) 0.079 8.500 ( -0.036 -0.000 0.000) 0.036 9.484 ( -0.153 -0.000 0.000) 0.153 9.488 ( -0.146 -0.000 0.000) 0.146 9.531 ( -0.625 -0.000 0.000) 0.625 9.597 ( 0.344 0.000 0.000) 0.344 9.603 ( -0.198 -0.000 0.000) 0.198 9.642 ( 0.384 0.000 0.000) 0.384 9.763 ( 0.360 0.000 0.000) 0.360 9.765 ( 0.497 0.000 0.000) 0.497 9.788 ( 0.657 0.000 0.000) 0.657 9.817 ( -0.187 -0.000 0.000) 0.187 9.873 ( 0.697 0.000 0.000) 0.697 9.886 ( -0.582 -0.000 0.000) 0.582 9.982 ( 0.129 0.000 0.000) 0.129 10.002 ( -2.307 -0.000 0.000) 2.307 ======================= Grid point 7 (5/27) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.416 ( 6.310 0.313 0.000) 6.318 0.483 ( 2.222 0.046 0.000) 2.222 0.493 ( 3.836 -12.960 0.000) 13.516 0.504 ( 4.101 -9.941 0.000) 10.754 0.633 ( -0.238 -5.263 0.000) 5.269 0.855 ( 0.057 -3.122 0.000) 3.123 0.991 ( -1.192 1.698 0.000) 2.075 1.008 ( -1.921 5.808 0.000) 6.117 1.152 ( -2.147 5.319 0.000) 5.736 1.229 ( 2.110 8.238 0.000) 8.504 1.301 ( -0.668 -5.411 0.000) 5.452 1.535 ( -0.315 -1.598 0.000) 1.629 1.553 ( 0.083 -0.967 0.000) 0.970 1.736 ( -1.800 -2.072 0.000) 2.744 1.774 ( 0.949 1.495 0.000) 1.771 1.783 ( -1.693 -1.891 0.000) 2.539 1.807 ( -0.190 0.260 0.000) 0.323 1.838 ( -0.506 -0.063 0.000) 0.510 1.962 ( 1.901 2.017 0.000) 2.772 1.983 ( -1.029 2.031 0.000) 2.277 2.317 ( -0.647 -1.184 0.000) 1.350 2.346 ( 0.465 -0.817 0.000) 0.940 2.444 ( 0.015 1.076 0.000) 1.076 2.463 ( 0.127 1.358 0.000) 1.364 2.907 ( -0.089 -1.450 0.000) 1.453 3.019 ( -0.130 2.204 0.000) 2.207 3.042 ( -0.349 -0.059 0.000) 0.354 3.181 ( 0.669 4.158 0.000) 4.211 3.320 ( 0.139 -1.803 0.000) 1.809 3.384 ( 0.097 -1.734 0.000) 1.737 3.418 ( -0.012 -3.912 0.000) 3.912 3.447 ( -0.097 1.704 0.000) 1.707 3.569 ( -0.054 4.323 0.000) 4.323 3.583 ( 0.387 2.222 0.000) 2.255 3.665 ( 0.626 -2.869 0.000) 2.937 3.684 ( 0.295 -0.676 0.000) 0.737 3.698 ( -0.232 -1.849 0.000) 1.863 3.717 ( -0.131 0.962 0.000) 0.971 3.728 ( -0.131 -0.174 0.000) 0.218 3.742 ( -0.027 0.506 0.000) 0.507 3.749 ( -0.154 -0.331 0.000) 0.365 3.751 ( 0.094 -0.088 0.000) 0.129 3.775 ( -0.016 -1.143 0.000) 1.143 3.802 ( 0.272 0.862 0.000) 0.904 3.807 ( -0.154 2.171 0.000) 2.177 3.814 ( -0.219 0.518 0.000) 0.562 3.881 ( -0.026 -5.103 0.000) 5.103 4.106 ( 0.028 1.922 0.000) 1.923 4.398 ( 0.258 -0.304 0.000) 0.399 4.448 ( 1.004 1.309 0.000) 1.649 4.453 ( -0.236 -0.599 0.000) 0.644 4.502 ( -0.191 1.041 0.000) 1.058 4.646 ( 0.098 -0.166 0.000) 0.193 4.652 ( 0.063 -1.149 0.000) 1.151 4.678 ( -0.102 1.052 0.000) 1.057 4.736 ( -0.033 1.042 0.000) 1.043 4.792 ( -0.037 -4.488 0.000) 4.488 4.853 ( -0.419 -0.598 0.000) 0.730 4.911 ( -1.198 1.065 0.000) 1.603 5.078 ( -0.105 -0.527 0.000) 0.537 5.087 ( -0.130 4.041 0.000) 4.043 5.124 ( -0.318 0.034 0.000) 0.320 5.145 ( -0.611 -1.567 0.000) 1.682 5.181 ( 0.037 0.675 0.000) 0.676 5.186 ( 0.075 -0.912 0.000) 0.915 5.186 ( -0.014 -0.687 0.000) 0.687 5.241 ( -0.064 0.817 0.000) 0.820 5.243 ( 0.052 0.675 0.000) 0.677 5.737 ( 0.099 -0.996 0.000) 1.001 5.805 ( 0.043 0.880 0.000) 0.882 6.205 ( -0.061 -0.768 0.000) 0.771 6.260 ( -0.106 0.776 0.000) 0.783 6.929 ( -0.005 -0.415 0.000) 0.415 6.929 ( 0.160 -0.412 0.000) 0.442 6.955 ( -0.252 -0.113 0.000) 0.276 6.956 ( -0.347 -0.395 0.000) 0.526 6.962 ( -0.221 0.375 0.000) 0.435 6.963 ( -0.178 0.295 0.000) 0.345 6.995 ( 0.314 -1.105 0.000) 1.149 6.996 ( -0.752 -1.350 0.000) 1.545 7.159 ( 0.002 -0.825 0.000) 0.825 7.216 ( -0.001 0.716 0.000) 0.716 7.392 ( 0.247 -1.592 0.000) 1.611 7.482 ( -0.095 0.743 0.000) 0.749 7.490 ( -0.752 -0.361 0.000) 0.834 7.556 ( -1.338 1.413 0.000) 1.946 7.775 ( -0.197 0.220 0.000) 0.295 7.847 ( 3.778 2.535 0.000) 4.549 8.371 ( 0.011 -0.615 0.000) 0.615 8.371 ( 0.016 -0.609 0.000) 0.609 8.408 ( -0.015 -1.079 0.000) 1.079 8.412 ( -0.120 0.539 0.000) 0.553 8.414 ( -0.069 0.530 0.000) 0.534 8.490 ( -0.033 1.142 0.000) 1.142 9.493 ( -0.155 -1.245 0.000) 1.254 9.499 ( -0.114 -1.381 0.000) 1.385 9.531 ( -0.626 -1.004 0.000) 1.183 9.590 ( -0.180 1.137 0.000) 1.151 9.590 ( 0.312 1.291 0.000) 1.329 9.631 ( 0.516 1.703 0.000) 1.779 9.775 ( 0.418 -0.756 0.000) 0.863 9.787 ( 0.383 -1.440 0.000) 1.490 9.806 ( 0.927 -0.665 0.000) 1.141 9.812 ( -0.160 0.224 0.000) 0.275 9.871 ( -0.576 0.861 0.000) 1.035 9.874 ( 0.620 1.011 0.000) 1.186 9.967 ( -2.508 -0.048 0.000) 2.509 9.983 ( 0.182 -0.082 0.000) 0.199 ======================= Grid point 8 (6/27) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.371 ( -2.343 7.469 0.000) 7.828 0.439 ( 1.394 1.429 0.000) 1.996 0.729 ( 1.654 -8.544 0.000) 8.703 0.767 ( -0.356 -8.481 0.000) 8.488 0.777 ( 3.057 -7.145 0.000) 7.771 0.846 ( -1.880 2.456 0.000) 3.093 0.930 ( -0.942 3.113 0.000) 3.252 0.955 ( 0.548 -1.596 0.000) 1.687 1.006 ( -1.748 6.323 0.000) 6.561 1.064 ( 0.430 10.229 0.000) 10.238 1.404 ( 0.036 -6.050 0.000) 6.050 1.506 ( 0.853 4.062 0.000) 4.151 1.613 ( -1.227 -4.613 0.000) 4.774 1.741 ( 0.553 3.962 0.000) 4.000 1.752 ( -0.812 -2.619 0.000) 2.741 1.809 ( -0.798 -2.386 0.000) 2.516 1.814 ( 1.097 -0.140 0.000) 1.106 1.844 ( -0.607 -1.910 0.000) 2.004 1.943 ( 0.459 2.049 0.000) 2.099 1.944 ( 1.266 2.240 0.000) 2.573 2.329 ( -0.750 -1.188 0.000) 1.405 2.368 ( 0.331 -0.848 0.000) 0.911 2.418 ( -0.469 1.202 0.000) 1.290 2.437 ( -0.058 1.529 0.000) 1.531 2.938 ( -0.149 -2.228 0.000) 2.233 2.982 ( 0.092 1.976 0.000) 1.978 3.049 ( -0.165 -1.651 0.000) 1.660 3.115 ( 0.400 4.041 0.000) 4.061 3.362 ( 0.084 -2.803 0.000) 2.804 3.407 ( -0.038 2.727 0.000) 2.727 3.430 ( 0.068 -3.316 0.000) 3.317 3.482 ( -0.052 -3.076 0.000) 3.076 3.492 ( -0.046 3.958 0.000) 3.959 3.545 ( 0.292 2.951 0.000) 2.965 3.695 ( 0.203 -0.461 0.000) 0.504 3.697 ( -0.122 0.905 0.000) 0.913 3.728 ( 0.042 -0.528 0.000) 0.530 3.732 ( 0.784 -1.813 0.000) 1.975 3.736 ( -0.312 -1.797 0.000) 1.824 3.736 ( 0.366 -1.234 0.000) 1.288 3.753 ( -0.051 -0.225 0.000) 0.231 3.754 ( 0.161 0.056 0.000) 0.171 3.764 ( 0.145 2.430 0.000) 2.434 3.784 ( 0.199 1.672 0.000) 1.684 3.793 ( -0.022 -0.979 0.000) 0.979 3.805 ( -0.062 0.578 0.000) 0.581 3.975 ( -0.021 -5.473 0.000) 5.473 4.057 ( 0.026 3.884 0.000) 3.885 4.413 ( 0.763 -0.620 0.000) 0.984 4.440 ( 1.326 1.445 0.000) 1.961 4.461 ( -0.519 -0.910 0.000) 1.047 4.477 ( -0.768 0.982 0.000) 1.247 4.652 ( 0.075 -0.403 0.000) 0.410 4.656 ( -0.076 0.567 0.000) 0.572 4.686 ( 0.165 -1.684 0.000) 1.692 4.711 ( -0.058 1.774 0.000) 1.775 4.855 ( -1.089 -0.846 0.000) 1.379 4.875 ( -0.938 0.915 0.000) 1.311 4.887 ( -0.094 -6.098 0.000) 6.099 4.997 ( -0.010 6.167 0.000) 6.167 5.095 ( -0.046 -1.532 0.000) 1.532 5.116 ( -0.108 0.638 0.000) 0.647 5.158 ( -0.258 -0.646 0.000) 0.696 5.172 ( 0.115 0.212 0.000) 0.241 5.202 ( -0.002 -1.192 0.000) 1.192 5.205 ( 0.009 -1.250 0.000) 1.250 5.222 ( -0.028 1.225 0.000) 1.225 5.227 ( 0.007 1.209 0.000) 1.209 5.759 ( 0.029 -1.487 0.000) 1.487 5.785 ( -0.010 1.515 0.000) 1.515 6.222 ( 0.004 -1.277 0.000) 1.277 6.242 ( -0.046 1.160 0.000) 1.161 6.937 ( -0.030 -0.417 0.000) 0.418 6.940 ( 0.109 -0.530 0.000) 0.541 6.951 ( -0.046 0.350 0.000) 0.353 6.953 ( -0.010 0.441 0.000) 0.441 6.955 ( -0.132 -0.097 0.000) 0.164 6.959 ( -0.053 -0.079 0.000) 0.095 7.004 ( -0.584 -0.529 0.000) 0.788 7.037 ( 0.933 -2.794 0.000) 2.946 7.178 ( 0.005 -1.286 0.000) 1.286 7.199 ( -0.003 1.187 0.000) 1.187 7.430 ( 0.603 -1.940 0.000) 2.032 7.461 ( 0.046 1.615 0.000) 1.615 7.479 ( -2.027 -0.437 0.000) 2.074 7.518 ( -0.711 1.425 0.000) 1.593 7.768 ( 0.149 0.691 0.000) 0.707 7.842 ( 1.968 2.395 0.000) 3.100 8.385 ( 0.044 -0.952 0.000) 0.953 8.386 ( 0.008 -0.991 0.000) 0.991 8.398 ( -0.053 0.871 0.000) 0.873 8.401 ( -0.023 0.872 0.000) 0.872 8.433 ( -0.003 -1.784 0.000) 1.784 8.464 ( -0.015 1.791 0.000) 1.791 9.519 ( -0.116 -1.976 0.000) 1.979 9.529 ( -0.013 -2.119 0.000) 2.119 9.548 ( -0.347 -1.774 0.000) 1.807 9.562 ( -0.094 1.837 0.000) 1.840 9.563 ( 0.113 2.030 0.000) 2.034 9.604 ( 0.381 2.068 0.000) 2.103 9.791 ( -0.248 0.805 0.000) 0.843 9.797 ( 0.307 -1.028 0.000) 1.073 9.827 ( 0.467 -0.527 0.000) 0.704 9.830 ( 0.277 -1.871 0.000) 1.891 9.844 ( -0.284 1.505 0.000) 1.532 9.855 ( 0.276 1.758 0.000) 1.779 9.948 ( -1.427 -0.875 0.000) 1.674 9.992 ( 0.314 -0.544 0.000) 0.629 ======================= Grid point 9 (7/27) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.209 ( -0.000 7.975 0.000) 7.975 0.427 ( -0.000 0.653 0.000) 0.653 0.659 ( -0.000 15.107 0.000) 15.107 0.702 ( -0.000 17.053 0.000) 17.053 0.722 ( -0.000 5.854 0.000) 5.854 0.874 ( -0.000 2.328 0.000) 2.328 0.904 ( 0.000 -8.981 0.000) 8.981 0.987 ( 0.000 -1.419 0.000) 1.419 1.050 ( 0.000 -8.684 0.000) 8.684 1.100 ( 0.000 -8.381 0.000) 8.381 1.422 ( -0.000 5.840 0.000) 5.840 1.488 ( 0.000 -3.843 0.000) 3.843 1.660 ( -0.000 5.690 0.000) 5.690 1.677 ( 0.000 -3.881 0.000) 3.881 1.798 ( 0.000 -2.830 0.000) 2.830 1.817 ( -0.000 0.484 0.000) 0.484 1.836 ( 0.000 -1.459 0.000) 1.459 1.853 ( -0.000 2.054 0.000) 2.054 1.927 ( -0.000 0.310 0.000) 0.310 1.964 ( 0.000 -4.314 0.000) 4.314 2.333 ( -0.000 0.186 0.000) 0.186 2.356 ( -0.000 2.234 0.000) 2.234 2.421 ( -0.000 0.067 0.000) 0.067 2.423 ( 0.000 -1.896 0.000) 1.896 2.947 ( -0.000 2.428 0.000) 2.428 2.977 ( 0.000 -2.532 0.000) 2.532 3.067 ( -0.000 1.709 0.000) 1.709 3.098 ( 0.000 -3.905 0.000) 3.905 3.357 ( -0.000 2.838 0.000) 2.838 3.411 ( 0.000 -2.745 0.000) 2.745 3.424 ( -0.000 3.302 0.000) 3.302 3.489 ( -0.000 3.879 0.000) 3.879 3.497 ( 0.000 -4.347 0.000) 4.347 3.536 ( 0.000 -2.778 0.000) 2.778 3.684 ( -0.000 0.591 0.000) 0.591 3.707 ( 0.000 -0.718 0.000) 0.718 3.711 ( -0.000 2.888 0.000) 2.888 3.730 ( -0.000 0.189 0.000) 0.189 3.734 ( 0.000 -0.352 0.000) 0.352 3.747 ( -0.000 2.382 0.000) 2.382 3.753 ( -0.000 0.063 0.000) 0.063 3.756 ( -0.000 0.030 0.000) 0.030 3.773 ( 0.000 -1.704 0.000) 1.704 3.792 ( -0.000 0.883 0.000) 0.883 3.804 ( 0.000 -2.962 0.000) 2.962 3.806 ( 0.000 -0.604 0.000) 0.604 3.976 ( -0.000 5.484 0.000) 5.484 4.055 ( 0.000 -3.911 0.000) 3.911 4.427 ( -0.000 1.247 0.000) 1.247 4.433 ( 0.000 -0.804 0.000) 0.804 4.457 ( -0.000 0.590 0.000) 0.590 4.470 ( 0.000 -0.762 0.000) 0.762 4.648 ( -0.000 0.340 0.000) 0.340 4.662 ( 0.000 -0.539 0.000) 0.539 4.680 ( -0.000 1.552 0.000) 1.552 4.716 ( 0.000 -1.548 0.000) 1.548 4.850 ( -0.000 0.935 0.000) 0.935 4.860 ( 0.000 -0.838 0.000) 0.838 4.888 ( -0.000 6.268 0.000) 6.268 4.998 ( 0.000 -6.364 0.000) 6.364 5.100 ( -0.000 1.049 0.000) 1.049 5.122 ( 0.000 -1.321 0.000) 1.321 5.165 ( 0.000 -0.651 0.000) 0.651 5.179 ( 0.000 -0.847 0.000) 0.847 5.202 ( -0.000 1.134 0.000) 1.134 5.204 ( -0.000 1.379 0.000) 1.379 5.224 ( 0.000 -1.280 0.000) 1.280 5.226 ( 0.000 -1.104 0.000) 1.104 5.757 ( -0.000 1.608 0.000) 1.608 5.785 ( 0.000 -1.383 0.000) 1.383 6.222 ( -0.000 1.099 0.000) 1.099 6.245 ( 0.000 -1.287 0.000) 1.287 6.933 ( -0.000 0.553 0.000) 0.553 6.938 ( -0.000 0.577 0.000) 0.577 6.955 ( 0.000 -0.664 0.000) 0.664 6.957 ( 0.000 -0.671 0.000) 0.671 6.960 ( 0.000 -0.546 0.000) 0.546 6.961 ( 0.000 -0.223 0.000) 0.223 6.999 ( -0.000 0.617 0.000) 0.617 7.105 ( 0.000 -3.642 0.000) 3.642 7.178 ( -0.000 1.262 0.000) 1.262 7.200 ( 0.000 -1.244 0.000) 1.244 7.431 ( -0.000 2.028 0.000) 2.028 7.453 ( -0.000 0.409 0.000) 0.409 7.471 ( 0.000 -1.507 0.000) 1.507 7.490 ( -0.000 1.152 0.000) 1.152 7.755 ( -0.000 0.920 0.000) 0.920 7.821 ( -0.000 1.489 0.000) 1.489 8.382 ( -0.000 0.881 0.000) 0.881 8.385 ( -0.000 0.908 0.000) 0.908 8.402 ( 0.000 -0.964 0.000) 0.964 8.403 ( 0.000 -0.943 0.000) 0.943 8.433 ( -0.000 1.740 0.000) 1.740 8.464 ( 0.000 -1.830 0.000) 1.830 9.527 ( -0.000 2.052 0.000) 2.052 9.529 ( -0.000 1.866 0.000) 1.866 9.553 ( 0.000 -1.936 0.000) 1.936 9.567 ( 0.000 -2.026 0.000) 2.026 9.573 ( -0.000 1.774 0.000) 1.774 9.581 ( 0.000 -2.247 0.000) 2.247 9.773 ( -0.000 0.855 0.000) 0.855 9.805 ( -0.000 1.184 0.000) 1.184 9.819 ( -0.000 0.318 0.000) 0.318 9.822 ( -0.000 1.942 0.000) 1.942 9.841 ( 0.000 -0.850 0.000) 0.850 9.866 ( 0.000 -1.704 0.000) 1.704 9.958 ( 0.000 -1.121 0.000) 1.121 10.006 ( 0.000 -0.626 0.000) 0.626 ======================= Grid point 12 (8/27) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.419 ( 5.020 0.000 0.000) 5.020 0.426 ( 4.553 0.000 0.000) 4.553 0.507 ( 3.355 0.000 0.000) 3.355 0.558 ( 1.140 0.000 0.000) 1.140 0.565 ( -1.596 -0.000 0.000) 1.596 0.817 ( -0.344 -0.000 0.000) 0.344 0.990 ( -1.170 -0.000 0.000) 1.170 1.028 ( -2.405 -0.000 0.000) 2.405 1.210 ( 0.230 0.000 0.000) 0.230 1.210 ( -1.796 -0.000 0.000) 1.796 1.344 ( 2.568 0.000 0.000) 2.568 1.496 ( 0.044 0.000 0.000) 0.044 1.569 ( -0.011 -0.000 0.000) 0.011 1.691 ( -1.169 -0.000 0.000) 1.169 1.740 ( -1.594 -0.000 0.000) 1.594 1.786 ( 0.366 0.000 0.000) 0.366 1.814 ( 0.033 0.000 0.000) 0.033 1.833 ( -0.324 -0.000 0.000) 0.324 1.989 ( -0.460 -0.000 0.000) 0.460 2.006 ( 1.575 0.000 0.000) 1.575 2.298 ( -0.598 -0.000 0.000) 0.598 2.342 ( 0.081 0.000 0.000) 0.081 2.453 ( -0.123 -0.000 0.000) 0.123 2.476 ( -0.033 -0.000 0.000) 0.033 2.894 ( -0.037 -0.000 0.000) 0.037 3.038 ( -0.158 -0.000 0.000) 0.158 3.039 ( -0.160 -0.000 0.000) 0.160 3.233 ( 0.389 0.000 0.000) 0.389 3.306 ( 0.091 0.000 0.000) 0.091 3.370 ( 0.058 0.000 0.000) 0.058 3.375 ( 0.054 0.000 0.000) 0.054 3.462 ( -0.048 -0.000 0.000) 0.048 3.618 ( 0.037 0.000 0.000) 0.037 3.623 ( 0.518 0.000 0.000) 0.518 3.631 ( 0.304 0.000 0.000) 0.304 3.665 ( -0.089 -0.000 0.000) 0.089 3.689 ( 0.105 0.000 0.000) 0.105 3.724 ( -0.131 -0.000 0.000) 0.131 3.727 ( -0.011 -0.000 0.000) 0.011 3.742 ( -0.158 -0.000 0.000) 0.158 3.750 ( -0.082 -0.000 0.000) 0.082 3.752 ( 0.089 0.000 0.000) 0.089 3.759 ( 0.007 0.000 0.000) 0.007 3.813 ( 0.186 0.000 0.000) 0.186 3.814 ( -0.090 -0.000 0.000) 0.090 3.826 ( -0.140 -0.000 0.000) 0.140 3.830 ( -0.032 -0.000 0.000) 0.032 4.122 ( 0.020 0.000 0.000) 0.020 4.401 ( 0.541 0.000 0.000) 0.541 4.443 ( -0.366 -0.000 0.000) 0.366 4.473 ( 0.938 0.000 0.000) 0.938 4.510 ( -0.373 -0.000 0.000) 0.373 4.641 ( 0.004 0.000 0.000) 0.004 4.646 ( 0.056 0.000 0.000) 0.056 4.694 ( -0.057 -0.000 0.000) 0.057 4.745 ( -0.079 -0.000 0.000) 0.079 4.745 ( 0.004 0.000 0.000) 0.004 4.841 ( -0.635 -0.000 0.000) 0.635 4.901 ( -1.247 -0.000 0.000) 1.247 5.076 ( -0.043 -0.000 0.000) 0.043 5.120 ( -0.209 -0.000 0.000) 0.209 5.121 ( -0.125 -0.000 0.000) 0.125 5.124 ( -0.056 -0.000 0.000) 0.056 5.178 ( 0.062 0.000 0.000) 0.062 5.179 ( -0.025 -0.000 0.000) 0.025 5.187 ( 0.021 0.000 0.000) 0.021 5.248 ( -0.045 -0.000 0.000) 0.045 5.249 ( 0.036 0.000 0.000) 0.036 5.729 ( 0.073 0.000 0.000) 0.073 5.814 ( 0.034 0.000 0.000) 0.034 6.197 ( -0.056 -0.000 0.000) 0.056 6.266 ( -0.069 -0.000 0.000) 0.069 6.925 ( 0.022 0.000 0.000) 0.022 6.928 ( 0.101 0.000 0.000) 0.101 6.944 ( -0.129 -0.000 0.000) 0.129 6.949 ( -0.182 -0.000 0.000) 0.182 6.963 ( -0.142 -0.000 0.000) 0.142 6.965 ( -0.084 -0.000 0.000) 0.084 6.985 ( -0.054 -0.000 0.000) 0.054 6.988 ( 0.045 0.000 0.000) 0.045 7.152 ( 0.004 0.000 0.000) 0.004 7.222 ( -0.001 -0.000 0.000) 0.001 7.383 ( 0.450 0.000 0.000) 0.450 7.475 ( -1.004 -0.000 0.000) 1.004 7.487 ( -0.059 -0.000 0.000) 0.059 7.551 ( -0.878 -0.000 0.000) 0.878 7.780 ( 0.320 0.000 0.000) 0.320 7.908 ( 1.873 0.000 0.000) 1.873 8.365 ( -0.013 -0.000 0.000) 0.013 8.366 ( 0.023 0.000 0.000) 0.023 8.398 ( -0.012 -0.000 0.000) 0.012 8.415 ( -0.076 -0.000 0.000) 0.076 8.418 ( -0.048 -0.000 0.000) 0.048 8.500 ( -0.022 -0.000 0.000) 0.022 9.480 ( -0.089 -0.000 0.000) 0.089 9.485 ( -0.088 -0.000 0.000) 0.088 9.515 ( -0.391 -0.000 0.000) 0.391 9.598 ( -0.120 -0.000 0.000) 0.120 9.606 ( 0.230 0.000 0.000) 0.230 9.653 ( 0.328 0.000 0.000) 0.328 9.772 ( 0.184 0.000 0.000) 0.184 9.778 ( 0.299 0.000 0.000) 0.299 9.813 ( -0.059 -0.000 0.000) 0.059 9.819 ( 1.458 0.000 0.000) 1.458 9.872 ( -0.350 -0.000 0.000) 0.350 9.890 ( 0.424 0.000 0.000) 0.424 9.931 ( -2.483 -0.000 0.000) 2.483 9.982 ( -0.094 -0.000 0.000) 0.094 ======================= Grid point 13 (9/27) ======================= q-point: (-0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.487 ( -0.000 2.680 0.000) 2.680 0.493 ( -0.000 7.215 0.000) 7.215 0.569 ( 0.000 -11.265 0.000) 11.265 0.587 ( 0.000 -12.950 0.000) 12.950 0.623 ( 0.000 -6.085 0.000) 6.085 0.847 ( 0.000 -2.145 0.000) 2.145 0.965 ( -0.000 1.800 0.000) 1.800 0.975 ( -0.000 3.268 0.000) 3.268 1.116 ( -0.000 6.283 0.000) 6.283 1.264 ( -0.000 10.169 0.000) 10.169 1.296 ( 0.000 -6.153 0.000) 6.153 1.531 ( 0.000 -3.664 0.000) 3.664 1.561 ( -0.000 1.402 0.000) 1.402 1.700 ( 0.000 -2.059 0.000) 2.059 1.759 ( 0.000 -2.743 0.000) 2.743 1.796 ( -0.000 2.048 0.000) 2.048 1.800 ( 0.000 -1.233 0.000) 1.233 1.830 ( -0.000 0.191 0.000) 0.191 1.975 ( -0.000 1.274 0.000) 1.274 1.997 ( -0.000 2.234 0.000) 2.234 2.303 ( 0.000 -1.026 0.000) 1.026 2.351 ( 0.000 -0.951 0.000) 0.951 2.441 ( -0.000 1.265 0.000) 1.265 2.463 ( -0.000 1.352 0.000) 1.352 2.905 ( 0.000 -1.329 0.000) 1.329 3.017 ( -0.000 1.975 0.000) 1.975 3.037 ( -0.000 0.001 0.000) 0.001 3.191 ( -0.000 4.136 0.000) 4.136 3.322 ( 0.000 -1.796 0.000) 1.796 3.386 ( 0.000 -1.783 0.000) 1.783 3.418 ( 0.000 -3.832 0.000) 3.832 3.446 ( -0.000 1.727 0.000) 1.727 3.569 ( -0.000 4.398 0.000) 4.398 3.591 ( -0.000 2.266 0.000) 2.266 3.680 ( 0.000 -3.446 0.000) 3.446 3.691 ( 0.000 -2.367 0.000) 2.367 3.692 ( 0.000 -0.191 0.000) 0.191 3.714 ( -0.000 1.085 0.000) 1.085 3.725 ( 0.000 -0.158 0.000) 0.158 3.741 ( -0.000 0.497 0.000) 0.497 3.747 ( 0.000 -0.426 0.000) 0.426 3.753 ( 0.000 -0.086 0.000) 0.086 3.774 ( 0.000 -1.150 0.000) 1.150 3.807 ( -0.000 0.864 0.000) 0.864 3.808 ( -0.000 2.027 0.000) 2.027 3.811 ( -0.000 0.265 0.000) 0.265 3.880 ( 0.000 -5.096 0.000) 5.096 4.106 ( -0.000 1.917 0.000) 1.917 4.410 ( 0.000 -0.431 0.000) 0.431 4.444 ( 0.000 -0.521 0.000) 0.521 4.477 ( -0.000 0.420 0.000) 0.420 4.487 ( -0.000 1.889 0.000) 1.889 4.648 ( 0.000 -0.178 0.000) 0.178 4.654 ( 0.000 -1.186 0.000) 1.186 4.676 ( -0.000 0.944 0.000) 0.944 4.736 ( -0.000 1.100 0.000) 1.100 4.792 ( 0.000 -4.588 0.000) 4.588 4.839 ( 0.000 -0.321 0.000) 0.321 4.885 ( -0.000 0.810 0.000) 0.810 5.077 ( 0.000 -0.456 0.000) 0.456 5.085 ( -0.000 3.922 0.000) 3.922 5.119 ( -0.000 0.011 0.000) 0.011 5.138 ( 0.000 -1.286 0.000) 1.286 5.182 ( -0.000 0.591 0.000) 0.591 5.185 ( 0.000 -0.707 0.000) 0.707 5.187 ( 0.000 -0.864 0.000) 0.864 5.240 ( -0.000 0.805 0.000) 0.805 5.243 ( -0.000 0.694 0.000) 0.694 5.738 ( 0.000 -0.962 0.000) 0.962 5.806 ( -0.000 0.916 0.000) 0.916 6.204 ( 0.000 -0.816 0.000) 0.816 6.259 ( -0.000 0.763 0.000) 0.763 6.929 ( 0.000 -0.389 0.000) 0.389 6.932 ( 0.000 -0.423 0.000) 0.423 6.951 ( 0.000 -0.223 0.000) 0.223 6.952 ( 0.000 -0.656 0.000) 0.656 6.958 ( -0.000 0.404 0.000) 0.404 6.961 ( -0.000 0.387 0.000) 0.387 6.989 ( 0.000 -0.548 0.000) 0.548 7.000 ( 0.000 -1.624 0.000) 1.624 7.159 ( 0.000 -0.818 0.000) 0.818 7.216 ( -0.000 0.717 0.000) 0.717 7.402 ( 0.000 -1.728 0.000) 1.728 7.466 ( -0.000 0.229 0.000) 0.229 7.481 ( -0.000 0.708 0.000) 0.708 7.536 ( -0.000 1.094 0.000) 1.094 7.779 ( -0.000 0.389 0.000) 0.389 7.900 ( -0.000 2.261 0.000) 2.261 8.371 ( 0.000 -0.665 0.000) 0.665 8.372 ( 0.000 -0.590 0.000) 0.590 8.407 ( 0.000 -1.089 0.000) 1.089 8.410 ( -0.000 0.524 0.000) 0.524 8.413 ( -0.000 0.515 0.000) 0.515 8.489 ( -0.000 1.136 0.000) 1.136 9.491 ( 0.000 -1.227 0.000) 1.227 9.497 ( 0.000 -1.438 0.000) 1.438 9.521 ( 0.000 -1.015 0.000) 1.015 9.587 ( -0.000 1.115 0.000) 1.115 9.595 ( -0.000 1.373 0.000) 1.373 9.639 ( -0.000 1.647 0.000) 1.647 9.780 ( 0.000 -0.859 0.000) 0.859 9.792 ( 0.000 -0.961 0.000) 0.961 9.811 ( 0.000 -0.067 0.000) 0.067 9.831 ( -0.000 0.029 0.000) 0.029 9.862 ( -0.000 0.832 0.000) 0.832 9.883 ( -0.000 1.130 0.000) 1.130 9.919 ( 0.000 -0.837 0.000) 0.837 9.985 ( 0.000 -0.425 0.000) 0.425 ======================= Grid point 29 (10/27) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.205 ( 0.000 0.000 9.438) 9.438 0.418 ( 0.000 0.000 19.526) 19.526 0.434 ( 0.000 0.000 19.371) 19.371 0.515 ( 0.000 0.000 7.884) 7.884 0.540 ( 0.000 0.000 -5.454) 5.454 0.881 ( 0.000 0.000 1.882) 1.882 0.917 ( 0.000 0.000 -4.865) 4.865 1.084 ( 0.000 0.000 -7.832) 7.832 1.097 ( 0.000 0.000 -2.963) 2.963 1.190 ( 0.000 0.000 -12.409) 12.409 1.342 ( 0.000 0.000 7.291) 7.291 1.571 ( 0.000 0.000 5.295) 5.295 1.579 ( 0.000 0.000 -0.921) 0.921 1.767 ( 0.000 0.000 1.595) 1.595 1.773 ( 0.000 0.000 -2.992) 2.992 1.790 ( 0.000 0.000 0.227) 0.227 1.829 ( 0.000 0.000 -1.127) 1.127 1.842 ( 0.000 0.000 -1.085) 1.085 1.941 ( 0.000 0.000 0.502) 0.502 2.047 ( 0.000 0.000 -2.890) 2.890 2.314 ( 0.000 0.000 1.043) 1.043 2.332 ( 0.000 0.000 1.248) 1.248 2.413 ( 0.000 0.000 -1.622) 1.622 2.447 ( 0.000 0.000 -1.868) 1.868 2.911 ( 0.000 0.000 1.696) 1.696 3.011 ( 0.000 0.000 -2.901) 2.901 3.052 ( 0.000 0.000 0.342) 0.342 3.153 ( 0.000 0.000 -3.901) 3.901 3.327 ( 0.000 0.000 2.335) 2.335 3.403 ( 0.000 0.000 2.548) 2.548 3.426 ( 0.000 0.000 3.826) 3.826 3.442 ( 0.000 0.000 -2.052) 2.052 3.557 ( 0.000 0.000 -3.899) 3.899 3.566 ( 0.000 0.000 -2.621) 2.621 3.680 ( 0.000 0.000 0.501) 0.501 3.693 ( 0.000 0.000 3.764) 3.764 3.709 ( 0.000 0.000 2.255) 2.255 3.715 ( 0.000 0.000 -0.920) 0.920 3.728 ( 0.000 0.000 0.054) 0.054 3.737 ( 0.000 0.000 -0.495) 0.495 3.755 ( 0.000 0.000 0.286) 0.286 3.755 ( 0.000 0.000 0.136) 0.136 3.779 ( 0.000 0.000 1.041) 1.041 3.792 ( 0.000 0.000 -1.029) 1.029 3.811 ( 0.000 0.000 -0.405) 0.405 3.835 ( 0.000 0.000 -2.034) 2.034 3.905 ( 0.000 0.000 5.539) 5.539 4.096 ( 0.000 0.000 -2.377) 2.377 4.412 ( 0.000 0.000 0.505) 0.505 4.443 ( 0.000 0.000 -0.634) 0.634 4.450 ( 0.000 0.000 0.424) 0.424 4.478 ( 0.000 0.000 -0.597) 0.597 4.643 ( 0.000 0.000 0.235) 0.235 4.654 ( 0.000 0.000 0.935) 0.935 4.673 ( 0.000 0.000 -1.054) 1.054 4.734 ( 0.000 0.000 -1.500) 1.500 4.811 ( 0.000 0.000 4.971) 4.971 4.838 ( 0.000 0.000 0.476) 0.476 4.870 ( 0.000 0.000 -0.731) 0.731 5.070 ( 0.000 0.000 -4.963) 4.963 5.091 ( 0.000 0.000 1.055) 1.055 5.125 ( 0.000 0.000 -0.474) 0.474 5.174 ( 0.000 0.000 -1.163) 1.163 5.183 ( 0.000 0.000 0.772) 0.772 5.187 ( 0.000 0.000 -1.397) 1.397 5.192 ( 0.000 0.000 0.999) 0.999 5.233 ( 0.000 0.000 -1.129) 1.129 5.241 ( 0.000 0.000 -0.839) 0.839 5.740 ( 0.000 0.000 1.334) 1.334 5.801 ( 0.000 0.000 -0.951) 0.951 6.209 ( 0.000 0.000 0.790) 0.790 6.259 ( 0.000 0.000 -1.021) 1.021 6.928 ( 0.000 0.000 0.569) 0.569 6.932 ( 0.000 0.000 0.496) 0.496 6.958 ( 0.000 0.000 0.256) 0.256 6.963 ( 0.000 0.000 -0.627) 0.627 6.963 ( 0.000 0.000 -0.618) 0.618 6.969 ( 0.000 0.000 -0.308) 0.308 7.002 ( 0.000 0.000 1.593) 1.593 7.144 ( 0.000 0.000 -3.720) 3.720 7.163 ( 0.000 0.000 1.012) 1.012 7.215 ( 0.000 0.000 -0.831) 0.831 7.404 ( 0.000 0.000 1.689) 1.689 7.447 ( 0.000 0.000 0.246) 0.246 7.465 ( 0.000 0.000 -0.417) 0.417 7.479 ( 0.000 0.000 -1.116) 1.116 7.741 ( 0.000 0.000 0.582) 0.582 7.787 ( 0.000 0.000 -1.152) 1.152 8.373 ( 0.000 0.000 0.684) 0.684 8.375 ( 0.000 0.000 0.771) 0.771 8.413 ( 0.000 0.000 -0.726) 0.726 8.413 ( 0.000 0.000 -0.706) 0.706 8.413 ( 0.000 0.000 1.303) 1.303 8.485 ( 0.000 0.000 -1.371) 1.371 9.502 ( 0.000 0.000 1.385) 1.385 9.509 ( 0.000 0.000 1.582) 1.582 9.550 ( 0.000 0.000 0.942) 0.942 9.576 ( 0.000 0.000 -1.362) 1.362 9.590 ( 0.000 0.000 -1.410) 1.410 9.615 ( 0.000 0.000 -1.671) 1.671 9.767 ( 0.000 0.000 0.393) 0.393 9.775 ( 0.000 0.000 0.940) 0.940 9.791 ( 0.000 0.000 1.174) 1.174 9.815 ( 0.000 0.000 -0.107) 0.107 9.858 ( 0.000 0.000 -0.712) 0.712 9.876 ( 0.000 0.000 -1.625) 1.625 9.984 ( 0.000 0.000 0.483) 0.483 10.011 ( 0.000 0.000 -0.542) 0.542 ======================= Grid point 30 (11/27) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.249 ( 2.878 -4.345 7.551) 9.175 0.341 ( 5.653 -1.992 10.842) 12.389 0.520 ( 1.560 1.181 7.039) 7.306 0.572 ( 0.146 -3.642 -5.094) 6.264 0.716 ( 2.014 -15.587 15.078) 21.780 0.874 ( 0.204 2.508 -5.094) 5.681 0.917 ( 0.884 -0.484 2.081) 2.312 1.024 ( 0.220 7.724 -12.206) 14.446 1.072 ( -0.380 2.490 -1.014) 2.716 1.185 ( -0.092 -1.383 -2.592) 2.939 1.378 ( -0.144 -2.716 3.302) 4.278 1.529 ( -0.539 4.788 -1.518) 5.051 1.600 ( -0.446 -3.338 3.542) 4.887 1.742 ( -0.231 2.054 -0.509) 2.129 1.777 ( -0.930 -0.570 -0.584) 1.237 1.793 ( -0.673 -0.852 -1.228) 1.639 1.823 ( -0.366 0.613 -0.703) 1.001 1.836 ( 0.394 0.645 -1.121) 1.352 1.929 ( -0.449 0.861 0.205) 0.992 2.007 ( -1.735 2.710 -2.081) 3.833 2.310 ( 0.394 0.193 0.031) 0.440 2.349 ( 0.206 -0.491 0.252) 0.589 2.409 ( 0.768 0.159 -0.633) 1.008 2.457 ( 0.377 -0.370 -0.606) 0.804 2.939 ( 0.017 -2.944 2.594) 3.924 3.007 ( -0.038 -0.130 -0.470) 0.489 3.068 ( -0.060 -1.228 0.593) 1.365 3.148 ( 0.066 0.901 -2.139) 2.322 3.338 ( 0.035 -1.173 1.824) 2.169 3.367 ( -0.047 1.315 0.713) 1.496 3.431 ( -0.039 1.236 -1.673) 2.080 3.483 ( 0.002 -3.955 3.750) 5.450 3.495 ( -0.006 4.090 -3.863) 5.625 3.612 ( 0.082 -1.991 -1.832) 2.706 3.664 ( -0.796 1.821 2.836) 3.463 3.682 ( 0.154 -0.196 0.443) 0.509 3.714 ( -0.062 -0.029 -0.531) 0.536 3.719 ( -0.038 -0.346 0.449) 0.569 3.720 ( 0.015 0.022 0.606) 0.606 3.728 ( -0.015 0.580 -0.591) 0.828 3.758 ( 0.009 -0.446 0.583) 0.735 3.768 ( -0.053 -0.717 0.305) 0.780 3.780 ( -0.040 -0.292 0.628) 0.693 3.786 ( 0.006 0.724 -0.920) 1.170 3.801 ( -1.340 1.416 -1.705) 2.590 3.813 ( -0.247 0.705 -0.935) 1.196 3.937 ( -0.013 -3.261 4.197) 5.315 4.087 ( -0.019 1.268 -1.879) 2.267 4.409 ( -0.754 -0.359 0.280) 0.881 4.430 ( -0.789 0.410 -0.560) 1.051 4.457 ( 0.454 -0.345 0.485) 0.748 4.485 ( 0.910 0.450 -0.616) 1.187 4.637 ( 0.045 0.283 -0.104) 0.305 4.658 ( -0.011 0.699 -0.846) 1.098 4.678 ( 0.027 -1.539 1.345) 2.044 4.753 ( -0.042 -1.188 -0.617) 1.339 4.816 ( -0.001 -1.444 3.588) 3.868 4.849 ( 1.002 -0.424 0.550) 1.219 4.884 ( 1.977 0.764 -0.922) 2.311 5.070 ( -0.125 0.218 -3.618) 3.627 5.094 ( -0.404 2.745 -1.237) 3.038 5.126 ( -0.012 -0.046 -0.671) 0.672 5.137 ( -0.034 0.197 0.615) 0.647 5.173 ( -0.364 1.010 -0.993) 1.462 5.179 ( 0.033 0.072 0.193) 0.209 5.206 ( 0.070 -1.148 1.166) 1.637 5.219 ( 0.025 1.131 -1.272) 1.702 5.246 ( 0.020 -0.121 -0.309) 0.332 5.746 ( 0.031 -0.675 1.040) 1.240 5.795 ( 0.021 0.623 -0.801) 1.015 6.213 ( 0.002 -0.510 0.662) 0.836 6.254 ( -0.038 0.544 -0.807) 0.974 6.925 ( 0.032 0.072 0.186) 0.202 6.939 ( -0.007 -0.479 0.530) 0.714 6.953 ( -0.093 0.521 -0.603) 0.802 6.967 ( -0.081 -0.181 -0.118) 0.231 6.967 ( 0.013 -0.545 0.212) 0.585 6.981 ( 0.068 -1.058 -0.467) 1.159 6.992 ( -0.160 0.842 1.482) 1.712 7.065 ( -4.024 1.118 -0.698) 4.234 7.168 ( -0.004 -0.490 0.724) 0.874 7.207 ( -0.027 0.645 -0.783) 1.015 7.419 ( -0.897 -1.704 1.567) 2.483 7.477 ( 0.429 -0.292 -0.885) 1.026 7.479 ( 0.845 -0.084 -0.106) 0.856 7.507 ( 4.755 1.245 -1.735) 5.212 7.746 ( 0.476 -0.394 0.232) 0.660 7.784 ( -0.799 -0.368 -1.117) 1.422 8.369 ( 0.001 0.041 0.275) 0.278 8.386 ( -0.010 -0.821 0.885) 1.207 8.401 ( -0.042 0.845 -0.884) 1.223 8.417 ( -0.061 0.000 -0.276) 0.283 8.420 ( -0.008 -0.760 1.066) 1.309 8.478 ( -0.015 0.803 -1.095) 1.358 9.510 ( 0.001 -0.878 1.149) 1.446 9.516 ( -0.078 -0.879 1.280) 1.555 9.555 ( -0.303 -0.799 0.822) 1.186 9.570 ( 0.170 0.819 -1.080) 1.366 9.582 ( -0.117 0.853 -1.143) 1.431 9.607 ( 0.132 0.934 -1.091) 1.442 9.764 ( 0.231 0.088 0.550) 0.603 9.782 ( 0.454 -0.710 0.274) 0.887 9.806 ( 0.189 -0.583 -0.264) 0.667 9.820 ( -0.005 -0.717 0.991) 1.224 9.845 ( 0.155 1.056 -0.992) 1.457 9.879 ( -0.145 -0.067 -0.640) 0.660 9.979 ( 0.097 0.555 0.365) 0.672 10.004 ( -0.558 0.483 -0.637) 0.974 ======================= Grid point 31 (12/27) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.396 ( 4.250 -4.497 4.171) 7.462 0.491 ( -0.613 2.510 5.079) 5.698 0.550 ( 3.142 -12.760 -2.286) 13.338 0.664 ( 0.727 -6.442 -4.985) 8.178 0.778 ( -0.927 7.723 -7.181) 10.587 0.821 ( -0.952 11.244 -5.619) 12.606 0.966 ( 1.473 -2.504 3.447) 4.508 0.999 ( 1.409 -9.222 5.917) 11.047 1.031 ( -0.471 -0.268 2.953) 3.002 1.176 ( -0.795 4.470 4.530) 6.414 1.408 ( -0.571 -1.835 -0.467) 1.978 1.446 ( 0.189 3.548 -3.889) 5.268 1.653 ( -0.961 -3.698 0.563) 3.862 1.699 ( 0.389 2.918 -0.873) 3.071 1.774 ( -0.604 -0.780 -0.627) 1.169 1.788 ( -0.084 0.845 -0.575) 1.026 1.819 ( -0.613 -1.027 -1.400) 1.841 1.830 ( 0.526 0.868 -1.485) 1.799 1.914 ( -0.358 -0.127 0.133) 0.403 1.939 ( -0.825 2.560 -0.526) 2.741 2.320 ( 0.275 -0.769 -1.164) 1.422 2.340 ( -0.007 1.222 -1.659) 2.060 2.434 ( 0.456 -1.541 1.418) 2.143 2.458 ( 0.194 0.843 0.907) 1.253 2.995 ( -0.097 -3.027 4.080) 5.082 3.017 ( 0.118 -0.360 2.760) 2.785 3.082 ( -0.236 -1.061 1.682) 2.003 3.117 ( 0.243 2.806 0.944) 2.970 3.365 ( 0.040 -1.904 0.317) 1.931 3.373 ( -0.013 -1.892 -2.200) 2.902 3.403 ( -0.047 1.861 -0.734) 2.001 3.427 ( -0.001 3.789 -3.749) 5.330 3.545 ( -0.035 -3.314 3.422) 4.764 3.596 ( -0.127 2.698 3.011) 4.045 3.673 ( 0.091 -2.852 -2.494) 3.790 3.690 ( 0.234 -0.447 0.233) 0.556 3.703 ( -0.176 0.724 -0.040) 0.746 3.716 ( 0.063 -0.077 -0.729) 0.736 3.720 ( -0.112 0.356 -0.769) 0.854 3.736 ( -1.232 2.939 -2.596) 4.110 3.744 ( -0.175 -1.707 0.042) 1.716 3.766 ( 0.036 0.060 0.449) 0.454 3.769 ( 0.113 0.612 0.262) 0.675 3.773 ( -0.005 0.521 0.242) 0.574 3.792 ( 0.012 -0.771 -0.092) 0.777 3.804 ( -0.022 0.582 -0.318) 0.664 3.998 ( -0.028 -3.631 1.711) 4.014 4.053 ( 0.008 2.692 -0.458) 2.731 4.408 ( -0.514 -0.525 -0.027) 0.735 4.415 ( -0.147 0.606 -0.309) 0.696 4.471 ( 0.227 -0.668 0.322) 0.776 4.482 ( 0.289 0.698 -0.127) 0.766 4.637 ( 0.103 -0.179 -0.563) 0.599 4.645 ( -0.111 0.600 -0.851) 1.047 4.712 ( 0.133 -2.112 2.198) 3.051 4.746 ( -0.113 1.525 2.129) 2.621 4.871 ( 0.615 -1.279 0.320) 1.454 4.880 ( 0.255 -3.973 0.016) 3.981 4.889 ( 0.591 -0.062 -0.447) 0.743 4.986 ( -0.267 6.332 -1.957) 6.633 5.093 ( 0.204 -1.205 -0.063) 1.224 5.118 ( -0.217 1.046 -0.200) 1.087 5.148 ( -0.082 -0.530 -1.078) 1.204 5.154 ( -0.038 0.582 -1.231) 1.362 5.185 ( 0.011 -0.653 -0.540) 0.847 5.200 ( 0.017 1.104 -1.104) 1.561 5.227 ( 0.060 -1.106 1.014) 1.502 5.242 ( -0.006 0.589 0.448) 0.740 5.762 ( 0.034 -1.077 0.350) 1.133 5.781 ( -0.003 1.045 -0.348) 1.101 6.225 ( 0.027 -0.834 0.283) 0.881 6.241 ( -0.049 0.860 -0.280) 0.906 6.928 ( 0.076 -0.323 -0.258) 0.420 6.937 ( -0.086 0.527 -0.515) 0.742 6.954 ( 0.009 -0.529 0.475) 0.711 6.963 ( -0.080 0.368 0.229) 0.441 6.973 ( -0.067 -0.075 1.011) 1.016 6.977 ( -0.018 0.564 1.162) 1.292 7.002 ( 0.494 -0.898 -0.490) 1.136 7.024 ( -1.641 0.126 -1.187) 2.029 7.179 ( -0.007 -0.809 0.111) 0.817 7.193 ( 0.008 0.874 -0.470) 0.992 7.443 ( -0.178 -1.788 1.313) 2.225 7.468 ( -0.034 1.146 0.642) 1.314 7.501 ( 0.663 -0.788 -0.412) 1.109 7.518 ( 1.079 1.342 -0.709) 1.862 7.763 ( 1.435 0.020 -0.419) 1.495 7.778 ( -1.326 -0.455 -0.874) 1.652 8.373 ( 0.018 -0.509 -0.299) 0.591 8.385 ( -0.043 0.847 -0.743) 1.128 8.400 ( 0.022 -0.786 0.707) 1.057 8.412 ( -0.061 0.490 0.263) 0.559 8.438 ( 0.002 -1.249 0.429) 1.321 8.460 ( -0.013 1.274 -0.395) 1.334 9.530 ( -0.078 -1.428 0.503) 1.515 9.535 ( -0.037 -1.372 0.489) 1.457 9.553 ( 0.174 1.357 -0.345) 1.411 9.560 ( -0.145 1.182 -0.417) 1.261 9.570 ( -0.375 -1.193 0.486) 1.342 9.589 ( 0.359 1.454 -0.082) 1.500 9.775 ( 0.276 -0.931 -0.326) 1.024 9.797 ( -0.062 0.969 -0.416) 1.056 9.806 ( 0.398 -0.874 -0.376) 1.031 9.825 ( 0.066 0.763 -0.899) 1.181 9.848 ( 0.054 -1.391 1.290) 1.898 9.871 ( -0.176 0.838 0.445) 0.965 9.974 ( 0.591 0.356 0.014) 0.691 9.985 ( -0.989 0.325 -0.398) 1.114 ======================= Grid point 35 (13/27) ======================= q-point: ( 0.20 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.296 ( 6.568 0.000 5.717) 8.708 0.480 ( 2.795 0.000 12.164) 12.481 0.530 ( 5.514 0.000 14.095) 15.135 0.555 ( 1.260 0.000 0.460) 1.342 0.568 ( 3.019 0.000 6.950) 7.578 0.886 ( 0.118 0.000 2.299) 2.302 0.936 ( 0.772 0.000 -4.090) 4.162 1.067 ( -1.164 -0.000 -3.675) 3.854 1.130 ( 1.793 0.000 -5.593) 5.873 1.165 ( -1.714 -0.000 -10.299) 10.441 1.348 ( 0.601 0.000 6.424) 6.452 1.558 ( -0.786 -0.000 2.933) 3.037 1.565 ( -0.813 -0.000 0.574) 0.995 1.729 ( -2.362 -0.000 -1.068) 2.592 1.773 ( -0.963 -0.000 -1.192) 1.532 1.778 ( 0.264 0.000 -0.059) 0.271 1.821 ( -0.253 -0.000 0.349) 0.431 1.840 ( -0.463 -0.000 -0.565) 0.730 1.941 ( 0.622 0.000 -0.905) 1.097 2.000 ( -2.327 -0.000 -2.355) 3.311 2.320 ( -0.002 -0.000 0.925) 0.925 2.343 ( 0.490 0.000 0.817) 0.953 2.430 ( 0.721 0.000 -1.390) 1.566 2.455 ( 0.463 0.000 -1.538) 1.606 2.913 ( 0.122 0.000 1.759) 1.763 3.010 ( -0.028 -0.000 -2.606) 2.606 3.051 ( -0.088 -0.000 0.536) 0.543 3.156 ( 0.424 0.000 -4.118) 4.140 3.328 ( 0.083 0.000 2.258) 2.259 3.400 ( -0.150 -0.000 2.333) 2.338 3.428 ( 0.173 0.000 3.929) 3.933 3.442 ( -0.057 -0.000 -1.933) 1.934 3.558 ( 0.051 0.000 -4.161) 4.161 3.566 ( 0.168 0.000 -2.472) 2.478 3.676 ( -0.683 -0.000 3.020) 3.096 3.683 ( 0.266 0.000 0.551) 0.612 3.707 ( -0.075 -0.000 2.210) 2.211 3.716 ( -0.020 -0.000 -0.821) 0.821 3.728 ( 0.029 0.000 0.091) 0.095 3.738 ( 0.067 0.000 -0.434) 0.439 3.753 ( -0.155 -0.000 0.276) 0.317 3.754 ( -0.122 -0.000 0.117) 0.169 3.778 ( 0.011 0.000 1.072) 1.072 3.794 ( 0.181 0.000 -1.100) 1.115 3.802 ( -0.606 -0.000 -2.366) 2.442 3.815 ( -0.250 -0.000 -0.692) 0.736 3.905 ( 0.011 0.000 5.569) 5.569 4.097 ( 0.017 0.000 -2.371) 2.371 4.399 ( -0.218 -0.000 0.367) 0.427 4.434 ( 0.387 0.000 -1.257) 1.315 4.458 ( 0.149 0.000 0.769) 0.783 4.498 ( 0.396 0.000 -0.934) 1.015 4.642 ( -0.005 -0.000 0.224) 0.224 4.658 ( 0.253 0.000 1.155) 1.182 4.671 ( -0.075 -0.000 -1.137) 1.139 4.732 ( -0.109 -0.000 -1.432) 1.436 4.809 ( -0.014 -0.000 4.932) 4.932 4.857 ( 0.589 0.000 0.885) 1.063 4.913 ( 0.480 0.000 -1.539) 1.612 5.070 ( -0.035 -0.000 -4.988) 4.988 5.088 ( -0.115 -0.000 1.099) 1.105 5.129 ( 0.271 0.000 0.108) 0.291 5.158 ( -1.105 -0.000 0.924) 1.440 5.171 ( -0.164 -0.000 -1.238) 1.249 5.184 ( 0.109 0.000 0.738) 0.746 5.193 ( -0.009 -0.000 1.020) 1.020 5.235 ( 0.081 0.000 -1.116) 1.119 5.241 ( -0.029 -0.000 -0.788) 0.789 5.741 ( 0.053 0.000 1.267) 1.268 5.801 ( 0.033 0.000 -0.998) 0.999 6.209 ( -0.007 -0.000 0.870) 0.870 6.258 ( -0.050 -0.000 -0.943) 0.945 6.929 ( 0.074 0.000 0.474) 0.480 6.931 ( -0.029 -0.000 0.502) 0.503 6.957 ( -0.062 -0.000 0.328) 0.334 6.960 ( -0.188 -0.000 -0.598) 0.627 6.962 ( -0.086 -0.000 -0.473) 0.481 6.969 ( -0.023 -0.000 -0.146) 0.147 6.998 ( -0.207 -0.000 1.219) 1.237 7.023 ( -2.644 -0.000 2.255) 3.475 7.163 ( -0.002 -0.000 0.989) 0.989 7.212 ( -0.025 -0.000 -0.870) 0.871 7.396 ( -0.135 -0.000 1.616) 1.622 7.476 ( 0.011 0.000 -1.304) 1.304 7.493 ( 0.899 0.000 0.506) 1.032 7.561 ( 0.341 0.000 -2.722) 2.743 7.773 ( -0.436 -0.000 -0.807) 0.918 7.777 ( 3.879 0.000 -2.168) 4.444 8.373 ( -0.002 -0.000 0.707) 0.707 8.374 ( -0.012 -0.000 0.754) 0.754 8.411 ( -0.113 -0.000 -0.625) 0.635 8.412 ( -0.056 -0.000 -0.702) 0.705 8.413 ( -0.021 -0.000 1.294) 1.295 8.485 ( -0.029 -0.000 -1.363) 1.363 9.502 ( -0.059 -0.000 1.542) 1.543 9.506 ( -0.180 -0.000 1.549) 1.559 9.542 ( -0.524 -0.000 1.079) 1.199 9.581 ( 0.298 0.000 -1.426) 1.457 9.587 ( -0.232 -0.000 -1.441) 1.459 9.617 ( 0.133 0.000 -1.914) 1.919 9.777 ( 0.664 0.000 0.771) 1.017 9.784 ( 0.663 0.000 1.246) 1.411 9.797 ( 0.543 0.000 0.939) 1.085 9.816 ( 0.098 0.000 0.220) 0.241 9.866 ( 0.612 0.000 -0.709) 0.937 9.870 ( -0.419 -0.000 -1.415) 1.475 9.983 ( -0.181 -0.000 0.086) 0.200 9.994 ( -1.660 -0.000 -0.470) 1.725 ======================= Grid point 36 (14/27) ======================= q-point: ( 0.40 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.391 ( 6.175 -2.426 2.303) 7.023 0.490 ( 4.380 0.058 6.903) 8.176 0.554 ( 0.213 1.220 2.403) 2.703 0.575 ( 0.215 -1.461 0.341) 1.516 0.790 ( 2.793 -12.332 12.179) 17.556 0.875 ( -0.249 2.885 -3.232) 4.339 0.937 ( 0.129 -1.708 2.631) 3.139 1.026 ( -0.383 7.468 -9.364) 11.983 1.042 ( -1.756 3.532 -1.877) 4.368 1.190 ( 0.557 -1.677 -1.036) 2.048 1.379 ( 0.301 -1.349 3.691) 3.941 1.515 ( -0.262 3.861 -2.622) 4.674 1.578 ( -0.923 -3.024 2.955) 4.327 1.708 ( -1.665 -0.670 -2.144) 2.796 1.767 ( -0.233 -0.579 -0.466) 0.779 1.778 ( -0.141 -0.064 -0.228) 0.276 1.813 ( -0.339 0.648 0.146) 0.745 1.831 ( -0.601 -0.082 -0.573) 0.835 1.937 ( 1.003 1.731 -1.497) 2.499 1.966 ( -0.587 1.328 -1.625) 2.179 2.313 ( -0.337 0.063 0.088) 0.354 2.353 ( 0.043 -0.078 -0.287) 0.301 2.426 ( 0.216 0.299 -0.256) 0.449 2.467 ( 0.151 -0.190 -0.405) 0.472 2.940 ( 0.007 -2.747 2.803) 3.925 3.007 ( 0.023 -0.241 -0.202) 0.315 3.066 ( -0.078 -1.121 1.086) 1.563 3.157 ( 0.513 1.005 -2.441) 2.689 3.340 ( 0.096 -1.150 1.709) 2.062 3.365 ( -0.012 1.277 0.582) 1.404 3.429 ( -0.069 1.236 -1.591) 2.016 3.484 ( 0.064 -3.628 3.604) 5.114 3.497 ( 0.125 3.940 -3.750) 5.440 3.618 ( 0.296 -1.904 -1.804) 2.640 3.651 ( 0.297 1.234 1.949) 2.326 3.689 ( 0.295 -0.177 0.367) 0.503 3.712 ( -0.064 -0.222 0.347) 0.417 3.717 ( -0.109 -0.198 -0.112) 0.252 3.718 ( -0.135 0.326 0.606) 0.701 3.728 ( 0.025 0.627 -0.541) 0.829 3.757 ( -0.069 -0.534 0.417) 0.681 3.765 ( -0.095 -0.712 0.328) 0.789 3.776 ( 0.022 2.015 -2.189) 2.975 3.781 ( 0.048 -0.145 0.501) 0.524 3.792 ( 0.153 0.765 -1.128) 1.372 3.810 ( -0.078 0.272 -0.352) 0.451 3.937 ( 0.017 -3.221 4.224) 5.311 4.086 ( 0.005 1.281 -1.867) 2.264 4.403 ( 0.493 -0.133 0.429) 0.667 4.435 ( 1.075 0.877 -0.973) 1.694 4.461 ( -0.217 -0.418 0.720) 0.860 4.494 ( -0.182 0.592 -0.594) 0.858 4.638 ( 0.011 0.225 -0.134) 0.262 4.658 ( 0.011 0.986 -0.994) 1.400 4.680 ( 0.161 -1.740 1.647) 2.401 4.752 ( -0.039 -1.188 -0.506) 1.292 4.816 ( 0.043 -1.573 3.642) 3.967 4.862 ( -0.539 -0.446 0.749) 1.026 4.901 ( -0.940 0.686 -0.802) 1.414 5.059 ( -0.524 1.946 -4.299) 4.748 5.087 ( -0.034 0.513 0.891) 1.029 5.125 ( -0.083 0.582 0.193) 0.619 5.138 ( 0.057 -0.129 0.436) 0.458 5.167 ( -0.034 0.506 -1.113) 1.223 5.180 ( 0.043 0.116 0.224) 0.256 5.208 ( 0.030 -1.180 1.207) 1.689 5.220 ( 0.031 1.169 -1.243) 1.706 5.246 ( -0.011 -0.119 -0.265) 0.291 5.747 ( 0.046 -0.661 0.945) 1.154 5.796 ( 0.011 0.652 -0.860) 1.079 6.213 ( 0.002 -0.538 0.763) 0.934 6.252 ( -0.050 0.548 -0.692) 0.884 6.926 ( 0.054 0.046 0.102) 0.124 6.939 ( 0.020 -0.436 0.423) 0.608 6.950 ( -0.115 0.418 -0.478) 0.645 6.964 ( -0.107 -0.118 -0.120) 0.199 6.967 ( -0.032 -0.715 0.644) 0.963 6.980 ( -0.245 -1.071 0.529) 1.219 6.990 ( 0.062 0.347 0.554) 0.657 7.001 ( -0.781 -0.121 0.603) 0.994 7.167 ( -0.002 -0.486 0.712) 0.862 7.207 ( -0.003 0.603 -0.802) 1.003 7.412 ( 0.228 -1.566 1.636) 2.276 7.476 ( -0.047 0.044 -0.635) 0.638 7.496 ( -0.539 -0.060 0.525) 0.755 7.541 ( -0.985 1.106 -1.177) 1.892 7.771 ( 0.257 0.222 -0.254) 0.424 7.815 ( 3.487 1.439 -2.322) 4.430 8.369 ( 0.005 0.026 0.258) 0.259 8.386 ( 0.004 -0.848 0.878) 1.221 8.399 ( -0.064 0.813 -0.837) 1.169 8.415 ( -0.075 -0.022 -0.222) 0.235 8.420 ( -0.015 -0.777 1.067) 1.321 8.478 ( -0.027 0.791 -1.083) 1.342 9.509 ( -0.087 -0.864 1.356) 1.610 9.512 ( -0.141 -0.999 1.207) 1.573 9.542 ( -0.507 -0.860 1.091) 1.479 9.576 ( 0.002 0.876 -1.210) 1.494 9.578 ( 0.062 0.785 -1.153) 1.397 9.612 ( 0.220 0.724 -1.552) 1.726 9.774 ( 0.401 0.325 0.588) 0.783 9.805 ( 1.151 -0.491 0.416) 1.319 9.811 ( 0.140 0.530 0.024) 0.549 9.823 ( 0.335 -1.446 1.615) 2.193 9.848 ( -0.010 1.326 -1.281) 1.844 9.878 ( 0.184 0.073 -0.263) 0.329 9.968 ( -2.008 -0.026 0.072) 2.010 9.979 ( -0.143 -0.032 -0.339) 0.369 ======================= Grid point 37 (15/27) ======================= q-point: (-0.40 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.450 ( -1.443 6.273 5.994) 8.796 0.479 ( 1.165 -0.211 3.658) 3.845 0.624 ( 2.022 -10.213 -4.188) 11.222 0.667 ( -0.305 -6.191 -4.915) 7.910 0.766 ( 0.078 7.720 -6.105) 9.843 0.788 ( -1.207 12.856 -6.679) 14.538 0.975 ( -1.025 -0.481 3.475) 3.655 1.003 ( 0.209 -0.464 2.234) 2.291 1.053 ( 1.038 -10.700 7.769) 13.264 1.160 ( -0.376 6.866 5.341) 8.706 1.398 ( -0.127 -1.860 -0.955) 2.094 1.457 ( 0.455 3.063 -4.472) 5.439 1.627 ( -0.668 -3.859 1.337) 4.139 1.708 ( 0.194 0.243 -2.056) 2.079 1.766 ( -0.199 0.339 0.568) 0.691 1.791 ( -0.140 -1.750 -1.002) 2.021 1.802 ( 0.183 0.297 -0.980) 1.040 1.829 ( -0.525 -0.439 -1.449) 1.603 1.924 ( 0.668 0.537 -0.554) 1.020 1.942 ( 0.711 1.429 -0.622) 1.713 2.313 ( -0.474 -0.570 -0.829) 1.112 2.342 ( 0.069 1.006 -1.933) 2.180 2.433 ( -0.337 -0.917 1.516) 1.803 2.459 ( -0.088 1.021 0.896) 1.362 2.993 ( -0.078 -2.862 4.256) 5.129 3.020 ( 0.105 -0.498 2.739) 2.786 3.077 ( -0.096 -0.918 2.185) 2.371 3.126 ( 0.301 3.006 0.592) 3.078 3.368 ( 0.114 -1.929 0.367) 1.967 3.373 ( 0.043 -2.017 -2.390) 3.127 3.400 ( -0.086 1.931 -0.637) 2.035 3.426 ( -0.021 3.905 -3.829) 5.469 3.547 ( 0.091 -3.296 3.614) 4.892 3.597 ( 0.151 2.621 2.739) 3.794 3.696 ( 0.150 -0.340 0.088) 0.382 3.698 ( 1.101 -2.923 -2.267) 3.860 3.699 ( 0.035 0.310 -0.295) 0.430 3.715 ( -0.082 -0.089 -0.729) 0.739 3.721 ( 0.124 0.346 -0.765) 0.848 3.730 ( 0.275 2.788 -2.144) 3.528 3.740 ( -0.044 -1.470 -0.113) 1.475 3.764 ( -0.092 -0.217 0.742) 0.778 3.772 ( 0.047 -0.135 0.845) 0.857 3.774 ( 0.068 1.402 -0.805) 1.618 3.791 ( -0.019 -0.728 -0.092) 0.734 3.803 ( -0.013 0.500 -0.200) 0.539 3.998 ( 0.005 -3.596 1.753) 4.000 4.053 ( 0.017 2.649 -0.467) 2.690 4.416 ( 0.976 -0.303 0.308) 1.067 4.435 ( 1.364 1.102 -0.460) 1.812 4.465 ( -0.615 -0.614 0.296) 0.918 4.476 ( -0.800 0.695 -0.130) 1.067 4.637 ( -0.059 -0.062 -0.604) 0.610 4.645 ( 0.067 0.476 -0.811) 0.943 4.716 ( 0.161 -2.069 2.196) 3.021 4.744 ( -0.051 1.618 2.172) 2.709 4.859 ( -1.172 -0.611 0.299) 1.355 4.873 ( -1.071 0.770 -0.228) 1.339 4.882 ( 0.047 -5.513 -0.162) 5.515 4.979 ( -0.213 5.762 -2.103) 6.137 5.097 ( 0.091 -1.206 0.364) 1.263 5.111 ( -0.158 1.024 -0.117) 1.043 5.141 ( -0.169 -0.307 -0.916) 0.981 5.161 ( 0.269 0.308 -1.145) 1.216 5.185 ( 0.008 -0.606 -0.536) 0.809 5.200 ( 0.011 1.136 -1.078) 1.566 5.228 ( -0.013 -1.070 1.009) 1.471 5.242 ( -0.027 0.613 0.462) 0.768 5.763 ( 0.015 -1.044 0.304) 1.087 5.781 ( -0.012 1.080 -0.357) 1.138 6.226 ( 0.016 -0.873 0.306) 0.925 6.240 ( -0.029 0.842 -0.218) 0.871 6.930 ( 0.031 -0.325 -0.312) 0.451 6.935 ( -0.039 0.518 -0.509) 0.728 6.954 ( 0.020 -0.626 0.455) 0.774 6.961 ( -0.032 0.300 0.272) 0.406 6.972 ( -0.017 -0.011 1.274) 1.275 6.978 ( 0.039 0.273 1.343) 1.371 6.998 ( -0.384 -0.522 -0.345) 0.734 7.019 ( 0.589 -1.913 -1.250) 2.360 7.179 ( -0.008 -0.801 0.100) 0.807 7.194 ( 0.005 0.863 -0.465) 0.980 7.446 ( 0.463 -1.565 1.251) 2.056 7.468 ( 0.013 0.841 0.566) 1.014 7.484 ( -1.575 -0.235 0.264) 1.614 7.509 ( -0.757 1.197 -0.773) 1.614 7.768 ( 0.373 0.688 0.154) 0.797 7.821 ( 1.728 1.838 -1.799) 3.099 8.373 ( 0.015 -0.538 -0.328) 0.631 8.384 ( -0.025 0.808 -0.696) 1.067 8.401 ( 0.023 -0.825 0.677) 1.067 8.411 ( -0.029 0.445 0.302) 0.539 8.438 ( -0.004 -1.272 0.425) 1.341 8.459 ( -0.012 1.255 -0.386) 1.313 9.527 ( -0.083 -1.369 0.653) 1.518 9.534 ( -0.013 -1.548 0.454) 1.614 9.556 ( -0.055 0.874 -0.320) 0.932 9.557 ( -0.049 -0.143 0.294) 0.330 9.561 ( -0.172 0.493 -0.025) 0.523 9.598 ( 0.213 1.283 -0.569) 1.420 9.782 ( 0.140 -0.746 -0.483) 0.899 9.793 ( -0.124 1.284 -0.245) 1.313 9.822 ( 0.530 0.045 -0.185) 0.563 9.824 ( -0.048 1.358 -0.840) 1.597 9.853 ( 0.179 -1.321 1.263) 1.837 9.871 ( 0.177 0.927 0.589) 1.113 9.953 ( -1.087 -0.775 0.474) 1.417 9.984 ( 0.141 -0.544 -0.698) 0.895 ======================= Grid point 38 (16/27) ======================= q-point: (-0.20 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.319 ( -0.000 6.275 8.221) 10.342 0.494 ( 0.000 -0.830 5.691) 5.751 0.495 ( -0.000 16.272 -3.623) 16.671 0.647 ( -0.000 5.175 -5.758) 7.742 0.795 ( 0.000 -5.762 -7.103) 9.147 0.833 ( 0.000 -10.417 -6.432) 12.242 0.938 ( -0.000 2.165 4.415) 4.917 0.975 ( -0.000 12.293 6.252) 13.791 1.037 ( 0.000 -2.121 1.548) 2.626 1.189 ( 0.000 -3.047 3.750) 4.832 1.418 ( -0.000 1.906 -0.621) 2.004 1.445 ( 0.000 -4.157 -3.656) 5.536 1.666 ( -0.000 3.152 0.797) 3.251 1.692 ( 0.000 -2.938 1.048) 3.119 1.790 ( 0.000 -2.432 -0.740) 2.542 1.795 ( -0.000 0.644 -1.711) 1.829 1.814 ( 0.000 -0.657 -1.545) 1.679 1.824 ( -0.000 0.567 -1.937) 2.019 1.928 ( -0.000 0.114 0.268) 0.291 1.960 ( 0.000 -3.192 -0.544) 3.238 2.311 ( -0.000 0.452 -0.963) 1.063 2.340 ( 0.000 -0.820 -1.833) 2.009 2.422 ( -0.000 1.732 1.528) 2.310 2.453 ( 0.000 -0.448 0.860) 0.970 2.997 ( -0.000 3.079 3.966) 5.021 3.015 ( -0.000 0.248 2.795) 2.806 3.086 ( -0.000 1.197 1.306) 1.771 3.115 ( 0.000 -2.686 1.064) 2.889 3.365 ( -0.000 1.957 0.683) 2.073 3.373 ( -0.000 1.998 -2.415) 3.134 3.403 ( 0.000 -1.984 -0.741) 2.118 3.427 ( 0.000 -3.832 -3.817) 5.409 3.547 ( -0.000 3.445 3.413) 4.849 3.599 ( 0.000 -2.652 3.101) 4.080 3.681 ( -0.000 2.633 -1.958) 3.281 3.687 ( -0.000 0.487 0.307) 0.576 3.706 ( 0.000 -0.665 -0.086) 0.670 3.715 ( 0.000 -0.022 -0.731) 0.732 3.722 ( 0.000 -0.204 -0.788) 0.814 3.746 ( -0.000 1.703 -0.052) 1.704 3.763 ( -0.000 0.209 0.873) 0.898 3.767 ( 0.000 -1.590 -0.676) 1.728 3.772 ( 0.000 -3.286 -2.715) 4.262 3.773 ( -0.000 0.038 0.829) 0.830 3.791 ( -0.000 0.718 -0.071) 0.722 3.803 ( 0.000 -0.495 -0.277) 0.568 3.999 ( -0.000 3.628 1.715) 4.013 4.053 ( 0.000 -2.704 -0.439) 2.739 4.427 ( -0.000 0.918 0.056) 0.920 4.433 ( 0.000 -0.433 -0.065) 0.438 4.459 ( -0.000 0.433 0.134) 0.454 4.468 ( 0.000 -0.512 -0.193) 0.547 4.635 ( -0.000 0.096 -0.543) 0.552 4.647 ( 0.000 -0.514 -0.874) 1.014 4.710 ( -0.000 2.113 2.186) 3.040 4.748 ( 0.000 -1.419 2.069) 2.509 4.851 ( -0.000 0.709 0.144) 0.724 4.859 ( 0.000 -0.551 -0.117) 0.563 4.878 ( -0.000 5.389 -0.342) 5.400 4.990 ( 0.000 -6.671 -1.985) 6.961 5.089 ( -0.000 1.133 -0.358) 1.188 5.120 ( 0.000 -0.943 -0.222) 0.969 5.147 ( 0.000 -0.234 -0.662) 0.702 5.159 ( 0.000 -0.067 -1.789) 1.790 5.184 ( -0.000 0.681 -0.542) 0.870 5.200 ( 0.000 -1.077 -1.115) 1.550 5.226 ( -0.000 1.114 1.008) 1.502 5.242 ( 0.000 -0.561 0.433) 0.709 5.761 ( -0.000 1.090 0.382) 1.155 5.781 ( 0.000 -1.017 -0.339) 1.072 6.225 ( -0.000 0.810 0.270) 0.854 6.241 ( 0.000 -0.875 -0.320) 0.931 6.927 ( -0.000 0.296 -0.209) 0.362 6.938 ( 0.000 -0.505 -0.513) 0.720 6.954 ( -0.000 0.449 0.456) 0.640 6.964 ( 0.000 -0.424 0.179) 0.460 6.974 ( -0.000 0.112 0.914) 0.921 6.978 ( 0.000 -0.586 1.057) 1.209 6.996 ( -0.000 0.490 0.010) 0.490 7.061 ( 0.000 -2.049 -2.690) 3.382 7.179 ( -0.000 0.812 0.113) 0.820 7.193 ( 0.000 -0.889 -0.486) 1.013 7.458 ( -0.000 0.518 0.403) 0.656 7.459 ( -0.000 0.817 1.513) 1.720 7.474 ( 0.000 -0.659 0.218) 0.695 7.484 ( -0.000 1.037 -0.576) 1.186 7.757 ( -0.000 0.808 0.299) 0.861 7.804 ( -0.000 1.232 -1.406) 1.869 8.372 ( -0.000 0.491 -0.282) 0.566 8.386 ( 0.000 -0.865 -0.771) 1.159 8.400 ( -0.000 0.753 0.724) 1.044 8.413 ( 0.000 -0.516 0.239) 0.569 8.437 ( -0.000 1.234 0.431) 1.307 8.460 ( 0.000 -1.289 -0.400) 1.350 9.530 ( -0.000 1.435 0.388) 1.487 9.536 ( -0.000 1.320 0.548) 1.429 9.551 ( 0.000 -1.307 -0.274) 1.336 9.562 ( 0.000 -1.478 -0.431) 1.540 9.575 ( -0.000 1.088 0.256) 1.118 9.584 ( 0.000 -1.324 0.134) 1.331 9.771 ( -0.000 0.975 -0.104) 0.980 9.795 ( -0.000 0.484 -0.116) 0.498 9.804 ( 0.000 -0.130 -1.183) 1.190 9.822 ( -0.000 0.029 -0.870) 0.870 9.850 ( -0.000 1.281 1.300) 1.825 9.874 ( 0.000 -0.714 0.339) 0.790 9.963 ( 0.000 -1.062 0.528) 1.186 9.997 ( 0.000 -0.705 -0.724) 1.011 ======================= Grid point 41 (17/27) ======================= q-point: ( 0.40 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.474 ( 5.349 0.000 0.709) 5.396 0.514 ( -0.034 -0.000 -1.760) 1.760 0.615 ( 0.639 0.000 10.523) 10.543 0.625 ( 0.911 0.000 6.312) 6.378 0.628 ( 3.073 0.000 13.813) 14.151 0.883 ( -0.220 -0.000 3.308) 3.316 0.928 ( -1.130 -0.000 -3.857) 4.019 1.021 ( -1.604 -0.000 -0.889) 1.834 1.121 ( -1.145 -0.000 -7.771) 7.855 1.174 ( 1.127 0.000 -5.059) 5.183 1.377 ( 1.221 0.000 3.975) 4.158 1.542 ( -0.312 -0.000 2.925) 2.942 1.547 ( -0.373 -0.000 -1.259) 1.313 1.676 ( -1.472 -0.000 -1.591) 2.168 1.747 ( -0.684 -0.000 0.790) 1.045 1.787 ( 0.793 0.000 -0.202) 0.818 1.815 ( -0.585 -0.000 0.045) 0.587 1.823 ( -0.517 -0.000 -0.800) 0.952 1.966 ( -0.333 -0.000 -1.738) 1.769 1.975 ( 1.240 0.000 -2.423) 2.721 2.309 ( -0.526 -0.000 0.991) 1.122 2.349 ( 0.025 0.000 0.360) 0.360 2.436 ( -0.095 -0.000 -1.117) 1.121 2.462 ( 0.040 0.000 -1.223) 1.224 2.915 ( 0.023 0.000 1.954) 1.954 3.010 ( 0.006 0.000 -2.143) 2.143 3.049 ( -0.014 -0.000 0.925) 0.925 3.168 ( 0.329 0.000 -4.358) 4.371 3.331 ( 0.062 0.000 2.156) 2.157 3.397 ( -0.032 -0.000 2.133) 2.133 3.433 ( 0.142 0.000 4.135) 4.137 3.440 ( -0.054 -0.000 -1.927) 1.928 3.560 ( 0.041 0.000 -4.585) 4.585 3.576 ( 0.336 0.000 -2.351) 2.374 3.675 ( 0.355 0.000 2.923) 2.945 3.691 ( 0.242 0.000 0.408) 0.475 3.705 ( -0.096 -0.000 2.384) 2.386 3.714 ( -0.085 -0.000 -0.684) 0.689 3.729 ( 0.001 0.000 0.122) 0.122 3.739 ( 0.037 0.000 -0.475) 0.476 3.748 ( -0.147 -0.000 0.307) 0.340 3.750 ( -0.086 -0.000 0.071) 0.112 3.780 ( 0.050 0.000 1.120) 1.121 3.800 ( 0.158 0.000 -1.224) 1.234 3.801 ( 0.276 0.000 -2.202) 2.220 3.811 ( -0.062 -0.000 -0.316) 0.322 3.905 ( 0.011 0.000 5.617) 5.617 4.097 ( 0.018 0.000 -2.369) 2.369 4.412 ( 0.892 0.000 0.911) 1.275 4.452 ( -0.489 -0.000 0.815) 0.950 4.461 ( 1.449 0.000 -1.041) 1.784 4.495 ( -0.651 -0.000 -1.017) 1.208 4.642 ( 0.004 0.000 0.214) 0.214 4.663 ( 0.053 0.000 1.200) 1.201 4.672 ( 0.102 0.000 -0.961) 0.967 4.730 ( -0.042 -0.000 -1.263) 1.263 4.810 ( 0.018 0.000 5.039) 5.039 4.848 ( -0.841 -0.000 0.645) 1.060 4.890 ( -1.247 -0.000 -0.947) 1.566 5.068 ( -0.044 -0.000 -4.740) 4.740 5.086 ( -0.030 -0.000 1.191) 1.191 5.135 ( 0.126 0.000 0.890) 0.899 5.141 ( -0.253 -0.000 1.214) 1.240 5.169 ( 0.028 0.000 -1.513) 1.513 5.187 ( 0.046 0.000 0.755) 0.756 5.192 ( -0.012 -0.000 1.085) 1.085 5.236 ( 0.042 0.000 -1.091) 1.092 5.240 ( -0.029 -0.000 -0.724) 0.725 5.742 ( 0.032 0.000 1.149) 1.149 5.802 ( 0.008 0.000 -1.074) 1.074 6.209 ( -0.006 -0.000 1.005) 1.005 6.257 ( -0.028 -0.000 -0.813) 0.813 6.931 ( 0.038 0.000 0.386) 0.388 6.931 ( 0.026 0.000 0.430) 0.431 6.956 ( -0.090 -0.000 -0.519) 0.526 6.956 ( 0.026 0.000 0.503) 0.504 6.960 ( -0.090 -0.000 -0.367) 0.378 6.967 ( -0.066 -0.000 0.457) 0.461 6.995 ( -0.038 -0.000 1.113) 1.113 6.996 ( -0.208 -0.000 1.277) 1.294 7.163 ( 0.002 0.000 0.973) 0.973 7.212 ( -0.004 -0.000 -0.897) 0.897 7.402 ( 0.450 0.000 1.671) 1.730 7.476 ( 0.015 0.000 -1.043) 1.043 7.485 ( -0.951 -0.000 0.845) 1.272 7.537 ( -0.846 -0.000 -1.187) 1.458 7.781 ( 0.640 0.000 0.307) 0.710 7.868 ( 2.091 0.000 -3.158) 3.788 8.373 ( -0.001 -0.000 0.742) 0.742 8.374 ( 0.001 0.000 0.685) 0.685 8.409 ( -0.066 -0.000 -0.601) 0.604 8.411 ( -0.027 -0.000 -0.633) 0.633 8.413 ( -0.012 -0.000 1.308) 1.308 8.484 ( -0.018 -0.000 -1.351) 1.351 9.500 ( -0.055 -0.000 1.717) 1.718 9.501 ( -0.117 -0.000 1.466) 1.471 9.529 ( -0.331 -0.000 1.308) 1.349 9.581 ( -0.133 -0.000 -1.478) 1.484 9.588 ( 0.191 0.000 -1.553) 1.565 9.620 ( 0.096 0.000 -2.411) 2.413 9.791 ( 0.281 0.000 1.138) 1.172 9.802 ( 0.493 0.000 1.975) 2.036 9.819 ( 0.084 0.000 0.630) 0.635 9.823 ( 1.209 0.000 0.322) 1.251 9.860 ( -0.238 -0.000 -1.037) 1.064 9.882 ( 0.424 0.000 -0.791) 0.897 9.938 ( -1.968 -0.000 0.684) 2.084 9.974 ( -0.317 -0.000 -0.657) 0.729 ======================= Grid point 42 (18/27) ======================= q-point: (-0.40 0.40 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.491 ( -0.000 0.849 0.498) 0.984 0.538 ( 0.000 -0.438 5.977) 5.993 0.555 ( -0.000 2.128 1.685) 2.715 0.579 ( 0.000 -0.324 0.964) 1.017 0.840 ( 0.000 -12.513 13.329) 18.282 0.859 ( -0.000 4.465 -4.739) 6.511 0.930 ( 0.000 -2.922 3.327) 4.428 1.010 ( -0.000 0.358 0.866) 0.937 1.016 ( -0.000 10.030 -9.974) 14.145 1.202 ( 0.000 -1.025 -1.286) 1.645 1.386 ( -0.000 0.146 3.583) 3.586 1.515 ( -0.000 3.054 -3.720) 4.814 1.565 ( 0.000 -2.702 2.767) 3.868 1.681 ( 0.000 -1.705 -1.798) 2.478 1.756 ( 0.000 -1.541 0.383) 1.588 1.794 ( -0.000 1.597 -0.127) 1.602 1.805 ( 0.000 -0.967 -0.092) 0.972 1.816 ( -0.000 0.373 -1.065) 1.129 1.950 ( -0.000 1.408 -1.649) 2.168 1.972 ( -0.000 1.241 -1.987) 2.342 2.304 ( 0.000 -0.043 0.342) 0.345 2.353 ( 0.000 -0.044 -0.542) 0.544 2.425 ( -0.000 0.442 -0.113) 0.456 2.467 ( 0.000 -0.067 -0.351) 0.357 2.939 ( 0.000 -2.661 2.961) 3.981 3.008 ( 0.000 -0.323 -0.038) 0.325 3.065 ( 0.000 -1.034 1.389) 1.732 3.165 ( -0.000 1.011 -2.597) 2.787 3.341 ( 0.000 -1.172 1.668) 2.038 3.366 ( -0.000 1.266 0.520) 1.369 3.428 ( -0.000 1.253 -1.580) 2.016 3.485 ( 0.000 -3.203 3.273) 4.580 3.499 ( -0.000 3.645 -3.456) 5.023 3.622 ( 0.000 -1.295 -1.292) 1.829 3.664 ( -0.000 0.039 1.335) 1.336 3.694 ( 0.000 -0.113 0.210) 0.239 3.713 ( 0.000 -1.041 1.803) 2.083 3.713 ( -0.000 0.196 -0.672) 0.700 3.716 ( -0.000 0.842 0.090) 0.847 3.729 ( -0.000 0.631 -0.563) 0.846 3.755 ( 0.000 -0.628 0.491) 0.797 3.764 ( 0.000 -0.870 0.237) 0.902 3.782 ( -0.000 2.223 -2.156) 3.097 3.782 ( 0.000 -0.284 0.793) 0.842 3.795 ( -0.000 0.829 -1.214) 1.469 3.809 ( -0.000 0.235 -0.253) 0.346 3.937 ( 0.000 -3.217 4.255) 5.334 4.087 ( -0.000 1.293 -1.873) 2.276 4.421 ( 0.000 -0.165 0.976) 0.990 4.451 ( 0.000 -0.345 0.528) 0.631 4.473 ( -0.000 1.359 -1.139) 1.773 4.473 ( -0.000 0.308 -0.341) 0.459 4.638 ( -0.000 0.241 -0.153) 0.286 4.659 ( -0.000 0.993 -1.004) 1.412 4.683 ( 0.000 -1.785 1.780) 2.521 4.751 ( 0.000 -1.170 -0.420) 1.243 4.817 ( 0.000 -1.646 3.719) 4.067 4.843 ( 0.000 -0.248 0.459) 0.522 4.876 ( -0.000 0.519 -0.754) 0.915 5.052 ( -0.000 2.465 -4.099) 4.783 5.087 ( 0.000 -0.010 1.101) 1.101 5.123 ( -0.000 0.780 0.591) 0.979 5.138 ( 0.000 -0.005 0.397) 0.397 5.168 ( -0.000 0.246 -1.203) 1.228 5.181 ( -0.000 0.130 0.243) 0.276 5.208 ( 0.000 -1.176 1.216) 1.691 5.221 ( -0.000 1.177 -1.217) 1.693 5.246 ( 0.000 -0.102 -0.255) 0.274 5.748 ( 0.000 -0.649 0.884) 1.096 5.796 ( -0.000 0.669 -0.894) 1.117 6.213 ( 0.000 -0.556 0.828) 0.997 6.252 ( -0.000 0.552 -0.621) 0.831 6.927 ( -0.000 0.041 0.062) 0.074 6.939 ( 0.000 -0.367 0.317) 0.485 6.949 ( -0.000 0.343 -0.412) 0.536 6.962 ( 0.000 -0.097 -0.148) 0.177 6.966 ( 0.000 -0.847 0.854) 1.203 6.976 ( 0.000 -0.654 1.286) 1.443 6.991 ( -0.000 0.205 0.586) 0.621 6.995 ( 0.000 -0.581 0.066) 0.585 7.167 ( 0.000 -0.477 0.708) 0.854 7.206 ( -0.000 0.595 -0.805) 1.001 7.421 ( 0.000 -1.615 1.556) 2.243 7.474 ( -0.000 0.332 0.792) 0.859 7.476 ( -0.000 0.101 -0.533) 0.543 7.523 ( -0.000 0.920 -1.067) 1.409 7.782 ( -0.000 0.464 0.429) 0.632 7.867 ( -0.000 1.723 -2.726) 3.225 8.369 ( -0.000 0.014 0.246) 0.246 8.386 ( 0.000 -0.858 0.859) 1.214 8.398 ( -0.000 0.785 -0.797) 1.119 8.414 ( 0.000 -0.031 -0.193) 0.195 8.419 ( 0.000 -0.783 1.067) 1.324 8.477 ( -0.000 0.787 -1.076) 1.333 9.507 ( 0.000 -0.851 1.433) 1.667 9.510 ( 0.000 -1.079 1.185) 1.603 9.535 ( 0.000 -0.892 1.247) 1.533 9.574 ( -0.000 0.748 -1.194) 1.408 9.581 ( -0.000 0.953 -1.260) 1.580 9.616 ( -0.000 0.616 -1.914) 2.011 9.780 ( -0.000 0.472 0.641) 0.796 9.812 ( -0.000 0.860 0.293) 0.908 9.827 ( 0.000 -1.154 1.531) 1.917 9.832 ( 0.000 -0.286 0.412) 0.501 9.847 ( -0.000 1.167 -1.063) 1.578 9.884 ( -0.000 0.316 -0.245) 0.400 9.929 ( 0.000 -0.673 0.918) 1.138 9.976 ( 0.000 -0.404 -0.819) 0.913 ======================= Grid point 58 (19/27) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 18 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.394 ( 0.000 0.000 -8.091) 8.091 0.394 ( 0.000 0.000 8.091) 8.091 0.710 ( 0.000 0.000 -9.812) 9.812 0.710 ( 0.000 0.000 9.812) 9.812 0.744 ( 0.000 0.000 -0.364) 0.364 0.744 ( 0.000 0.000 0.364) 0.364 0.921 ( 0.000 0.000 -3.447) 3.447 0.921 ( 0.000 0.000 3.447) 3.447 1.007 ( 0.000 0.000 -5.244) 5.244 1.007 ( 0.000 0.000 5.244) 5.244 1.499 ( 0.000 0.000 -6.427) 6.427 1.499 ( 0.000 0.000 6.427) 6.427 1.686 ( 0.000 0.000 -5.046) 5.046 1.686 ( 0.000 0.000 5.046) 5.046 1.802 ( 0.000 0.000 -1.033) 1.033 1.802 ( 0.000 0.000 1.033) 1.033 1.808 ( 0.000 0.000 -1.962) 1.962 1.808 ( 0.000 0.000 1.962) 1.962 1.979 ( 0.000 0.000 -2.933) 2.933 1.979 ( 0.000 0.000 2.933) 2.933 2.341 ( 0.000 0.000 -1.039) 1.039 2.341 ( 0.000 0.000 1.039) 1.039 2.403 ( 0.000 0.000 -1.535) 1.535 2.403 ( 0.000 0.000 1.535) 1.535 2.955 ( 0.000 0.000 -2.284) 2.284 2.955 ( 0.000 0.000 2.284) 2.284 3.079 ( 0.000 0.000 -2.503) 2.503 3.079 ( 0.000 0.000 2.503) 2.503 3.387 ( 0.000 0.000 -2.968) 2.968 3.387 ( 0.000 0.000 2.968) 2.968 3.473 ( 0.000 0.000 -3.842) 3.842 3.473 ( 0.000 0.000 3.842) 3.842 3.504 ( 0.000 0.000 -3.323) 3.323 3.504 ( 0.000 0.000 3.323) 3.323 3.695 ( 0.000 0.000 -0.891) 0.891 3.695 ( 0.000 0.000 0.891) 0.891 3.730 ( 0.000 0.000 -0.188) 0.188 3.730 ( 0.000 0.000 0.188) 0.188 3.757 ( 0.000 0.000 -1.734) 1.734 3.757 ( 0.000 0.000 1.734) 1.734 3.758 ( 0.000 0.000 -0.016) 0.016 3.758 ( 0.000 0.000 0.016) 0.016 3.775 ( 0.000 0.000 -3.157) 3.157 3.775 ( 0.000 0.000 3.157) 3.157 3.799 ( 0.000 0.000 -0.791) 0.791 3.799 ( 0.000 0.000 0.791) 0.791 4.020 ( 0.000 0.000 -4.761) 4.761 4.020 ( 0.000 0.000 4.761) 4.761 4.426 ( 0.000 0.000 -0.815) 0.815 4.426 ( 0.000 0.000 0.815) 0.815 4.463 ( 0.000 0.000 -0.714) 0.714 4.463 ( 0.000 0.000 0.714) 0.714 4.651 ( 0.000 0.000 -0.594) 0.594 4.651 ( 0.000 0.000 0.594) 0.594 4.693 ( 0.000 0.000 -2.096) 2.096 4.693 ( 0.000 0.000 2.096) 2.096 4.852 ( 0.000 0.000 -0.844) 0.844 4.852 ( 0.000 0.000 0.844) 0.844 4.939 ( 0.000 0.000 -6.689) 6.689 4.939 ( 0.000 0.000 6.689) 6.689 5.115 ( 0.000 0.000 -0.886) 0.886 5.115 ( 0.000 0.000 0.886) 0.886 5.160 ( 0.000 0.000 -0.539) 0.539 5.160 ( 0.000 0.000 0.539) 0.539 5.205 ( 0.000 0.000 -1.265) 1.265 5.205 ( 0.000 0.000 1.265) 1.265 5.218 ( 0.000 0.000 -1.247) 1.247 5.218 ( 0.000 0.000 1.247) 1.247 5.773 ( 0.000 0.000 -1.572) 1.572 5.773 ( 0.000 0.000 1.572) 1.572 6.232 ( 0.000 0.000 -1.316) 1.316 6.232 ( 0.000 0.000 1.316) 1.316 6.941 ( 0.000 0.000 -0.241) 0.241 6.941 ( 0.000 0.000 0.241) 0.241 6.951 ( 0.000 0.000 -0.142) 0.142 6.951 ( 0.000 0.000 0.142) 0.142 6.962 ( 0.000 0.000 -0.239) 0.239 6.962 ( 0.000 0.000 0.239) 0.239 7.060 ( 0.000 0.000 -3.704) 3.704 7.060 ( 0.000 0.000 3.704) 3.704 7.190 ( 0.000 0.000 -1.379) 1.379 7.190 ( 0.000 0.000 1.379) 1.379 7.445 ( 0.000 0.000 -1.945) 1.945 7.445 ( 0.000 0.000 1.945) 1.945 7.455 ( 0.000 0.000 -0.454) 0.454 7.455 ( 0.000 0.000 0.454) 0.454 7.760 ( 0.000 0.000 -1.189) 1.189 7.760 ( 0.000 0.000 1.189) 1.189 8.392 ( 0.000 0.000 -0.593) 0.593 8.392 ( 0.000 0.000 0.593) 0.593 8.395 ( 0.000 0.000 -0.555) 0.555 8.395 ( 0.000 0.000 0.555) 0.555 8.449 ( 0.000 0.000 -1.882) 1.882 8.449 ( 0.000 0.000 1.882) 1.882 9.538 ( 0.000 0.000 -1.634) 1.634 9.538 ( 0.000 0.000 1.634) 1.634 9.552 ( 0.000 0.000 -1.827) 1.827 9.552 ( 0.000 0.000 1.827) 1.827 9.578 ( 0.000 0.000 -1.617) 1.617 9.578 ( 0.000 0.000 1.617) 1.617 9.775 ( 0.000 0.000 -0.487) 0.487 9.775 ( 0.000 0.000 0.487) 0.487 9.824 ( 0.000 0.000 -0.701) 0.701 9.824 ( 0.000 0.000 0.701) 0.701 9.841 ( 0.000 0.000 -0.199) 0.199 9.841 ( 0.000 0.000 0.199) 0.199 9.997 ( 0.000 0.000 -0.705) 0.705 9.997 ( 0.000 0.000 0.705) 0.705 ======================= Grid point 60 (20/27) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.431 ( 1.291 -3.233 -7.786) 8.529 0.431 ( 1.291 -3.233 7.786) 8.529 0.660 ( 0.230 5.481 -12.243) 13.416 0.660 ( 0.230 5.481 12.243) 13.416 0.711 ( 2.428 3.454 -6.773) 7.981 0.711 ( 2.428 3.454 6.773) 7.981 1.007 ( -0.318 -2.873 -5.344) 6.075 1.007 ( -0.318 -2.873 5.344) 6.075 1.036 ( 1.643 -6.171 -9.161) 11.167 1.036 ( 1.643 -6.171 9.161) 11.167 1.468 ( -0.454 3.185 -4.164) 5.262 1.468 ( -0.454 3.185 4.164) 5.262 1.685 ( -0.877 -0.445 -4.007) 4.126 1.685 ( -0.877 -0.445 4.007) 4.126 1.781 ( -1.086 0.410 -0.212) 1.180 1.781 ( -1.086 0.410 0.212) 1.180 1.813 ( 0.844 0.783 -0.508) 1.259 1.813 ( 0.844 0.783 0.508) 1.259 1.956 ( -1.237 1.267 -2.213) 2.834 1.956 ( -1.237 1.267 2.213) 2.834 2.327 ( 0.244 1.318 -1.428) 1.959 2.327 ( 0.244 1.318 1.428) 1.959 2.430 ( 0.607 -1.768 -1.703) 2.529 2.430 ( 0.607 -1.768 1.703) 2.529 2.993 ( 0.098 -3.787 -1.695) 4.150 2.993 ( 0.098 -3.787 1.695) 4.150 3.090 ( 0.040 -1.235 -2.304) 2.614 3.090 ( 0.040 -1.235 2.304) 2.614 3.385 ( -0.072 0.180 -2.336) 2.344 3.385 ( -0.072 0.180 2.336) 2.344 3.416 ( -0.002 3.800 -3.331) 5.053 3.416 ( -0.002 3.800 3.331) 5.053 3.556 ( -0.027 -3.470 -3.075) 4.636 3.556 ( -0.027 -3.470 3.075) 4.636 3.696 ( 0.070 -0.036 -0.796) 0.800 3.696 ( 0.070 -0.036 0.796) 0.800 3.721 ( -0.058 0.751 -0.158) 0.770 3.721 ( -0.058 0.751 0.158) 0.770 3.739 ( -1.410 2.445 -3.475) 4.477 3.739 ( -1.410 2.445 3.475) 4.477 3.756 ( -0.048 0.237 -1.762) 1.779 3.756 ( -0.048 0.237 1.762) 1.779 3.768 ( 0.018 -0.782 -0.175) 0.802 3.768 ( 0.018 -0.782 0.175) 0.802 3.798 ( 0.037 0.152 -0.762) 0.778 3.798 ( 0.037 0.152 0.762) 0.778 4.026 ( -0.000 -0.518 -3.751) 3.787 4.026 ( -0.000 -0.518 3.751) 3.787 4.418 ( -0.931 -0.026 -0.545) 1.079 4.418 ( -0.931 -0.026 0.545) 1.079 4.470 ( 0.756 -0.018 -0.715) 1.041 4.470 ( 0.756 -0.018 0.715) 1.041 4.642 ( -0.012 0.710 -0.564) 0.907 4.642 ( -0.012 0.710 0.564) 0.907 4.717 ( 0.058 -2.310 -2.120) 3.136 4.717 ( 0.058 -2.310 2.120) 3.136 4.865 ( 1.427 -0.036 -0.838) 1.655 4.865 ( 1.427 -0.036 0.838) 1.655 4.934 ( -0.012 0.749 -6.772) 6.813 4.934 ( -0.012 0.749 6.772) 6.813 5.106 ( 0.190 0.701 -1.040) 1.268 5.106 ( 0.190 0.701 1.040) 1.268 5.153 ( -0.137 0.718 -0.873) 1.139 5.153 ( -0.137 0.718 0.873) 1.139 5.193 ( 0.036 0.851 -1.051) 1.353 5.193 ( 0.036 0.851 1.051) 1.353 5.231 ( 0.048 -0.891 -1.045) 1.374 5.231 ( 0.048 -0.891 1.045) 1.374 5.772 ( -0.000 0.052 -1.281) 1.282 5.772 ( -0.000 0.052 1.281) 1.282 6.233 ( 0.020 -0.016 -1.062) 1.062 6.233 ( 0.020 -0.016 1.062) 1.062 6.934 ( -0.028 0.494 -0.620) 0.793 6.934 ( -0.028 0.494 0.620) 0.793 6.957 ( -0.045 -0.472 -0.615) 0.777 6.957 ( -0.045 -0.472 0.615) 0.777 6.972 ( 0.080 -0.898 -0.274) 0.942 6.972 ( 0.080 -0.898 0.274) 0.942 7.034 ( -1.081 1.424 -2.081) 2.743 7.034 ( -1.081 1.424 2.081) 2.743 7.187 ( -0.026 0.234 -1.010) 1.037 7.187 ( -0.026 0.234 1.010) 1.037 7.451 ( -0.288 -1.160 -1.363) 1.813 7.451 ( -0.288 -1.160 1.363) 1.813 7.484 ( 2.281 -0.182 -0.602) 2.366 7.484 ( 2.281 -0.182 0.602) 2.366 7.759 ( -0.377 -0.333 -1.027) 1.143 7.759 ( -0.377 -0.333 1.027) 1.143 8.381 ( -0.012 0.639 -0.841) 1.056 8.381 ( -0.012 0.639 0.841) 1.056 8.405 ( -0.026 -0.567 -0.802) 0.983 8.405 ( -0.026 -0.567 0.802) 0.983 8.449 ( -0.009 -0.003 -1.523) 1.523 8.449 ( -0.009 -0.003 1.523) 1.523 9.540 ( 0.139 -0.043 -1.364) 1.372 9.540 ( 0.139 -0.043 1.364) 1.372 9.550 ( -0.178 0.005 -1.492) 1.502 9.550 ( -0.178 0.005 1.492) 1.502 9.579 ( -0.080 -0.232 -1.358) 1.380 9.579 ( -0.080 -0.232 1.358) 1.380 9.781 ( 0.383 -0.122 -0.687) 0.796 9.781 ( 0.383 -0.122 0.687) 0.796 9.808 ( 0.256 0.954 -1.159) 1.522 9.808 ( 0.256 0.954 1.159) 1.522 9.858 ( 0.020 -1.060 -1.333) 1.703 9.858 ( 0.020 -1.060 1.333) 1.703 9.990 ( -0.315 0.526 -0.640) 0.886 9.990 ( -0.315 0.526 0.640) 0.886 ======================= Grid point 62 (21/27) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( 1.001 -3.140 -7.203) 7.921 0.513 ( 1.001 -3.140 7.203) 7.921 0.598 ( 0.687 1.547 -3.870) 4.224 0.598 ( 0.687 1.547 3.870) 4.224 0.667 ( 0.822 3.913 -4.820) 6.263 0.667 ( 0.822 3.913 4.820) 6.263 1.027 ( 0.154 -0.576 -1.761) 1.859 1.027 ( 0.154 -0.576 1.761) 1.859 1.180 ( 1.003 -6.163 -5.873) 8.572 1.180 ( 1.003 -6.163 5.873) 8.572 1.389 ( -0.626 4.338 -0.273) 4.391 1.389 ( -0.626 4.338 0.273) 4.391 1.674 ( -0.945 0.056 -1.280) 1.592 1.674 ( -0.945 0.056 1.280) 1.592 1.775 ( 0.115 -0.329 -0.579) 0.676 1.775 ( 0.115 -0.329 0.579) 0.676 1.805 ( 0.124 0.754 -0.440) 0.882 1.805 ( 0.124 0.754 0.440) 0.882 1.924 ( -0.680 0.637 -0.731) 1.184 1.924 ( -0.680 0.637 0.731) 1.184 2.313 ( 0.138 0.535 -0.565) 0.790 2.313 ( 0.138 0.535 0.565) 0.790 2.460 ( 0.317 -0.790 -0.691) 1.096 2.460 ( 0.317 -0.790 0.691) 1.096 3.057 ( 0.010 -2.653 -0.161) 2.657 3.057 ( 0.010 -2.653 0.161) 2.657 3.112 ( 0.148 -0.805 -1.336) 1.566 3.112 ( 0.148 -0.805 1.336) 1.566 3.360 ( -0.105 1.759 -1.435) 2.273 3.360 ( -0.105 1.759 1.435) 2.273 3.386 ( 0.054 0.207 -0.739) 0.769 3.386 ( 0.054 0.207 0.739) 0.769 3.608 ( 0.098 -2.549 -2.382) 3.491 3.608 ( 0.098 -2.549 2.382) 3.491 3.671 ( -1.002 2.795 -2.936) 4.176 3.671 ( -1.002 2.795 2.936) 4.176 3.698 ( 0.067 -0.018 -0.445) 0.450 3.698 ( 0.067 -0.018 0.445) 0.450 3.710 ( -0.035 0.353 -0.193) 0.404 3.710 ( -0.035 0.353 0.193) 0.404 3.752 ( 0.005 0.195 -0.761) 0.786 3.752 ( 0.005 0.195 0.761) 0.786 3.780 ( 0.010 -0.500 -0.288) 0.577 3.780 ( 0.010 -0.500 0.288) 0.577 3.794 ( -0.002 0.224 -0.468) 0.519 3.794 ( -0.002 0.224 0.468) 0.519 4.033 ( -0.010 -0.249 -1.375) 1.398 4.033 ( -0.010 -0.249 1.375) 1.398 4.409 ( -0.377 0.003 -0.183) 0.419 4.409 ( -0.377 0.003 0.183) 0.419 4.478 ( 0.302 -0.019 -0.306) 0.430 4.478 ( 0.302 -0.019 0.306) 0.430 4.633 ( -0.006 0.276 -0.220) 0.353 4.633 ( -0.006 0.276 0.220) 0.353 4.757 ( 0.064 -1.726 -1.496) 2.285 4.757 ( 0.064 -1.726 1.496) 2.285 4.881 ( 0.706 -0.075 -0.348) 0.790 4.881 ( 0.706 -0.075 0.348) 0.790 4.913 ( -0.008 1.282 -3.681) 3.898 4.913 ( -0.008 1.282 3.681) 3.898 5.106 ( 0.218 -0.170 -0.969) 1.007 5.106 ( 0.218 -0.170 0.969) 1.007 5.137 ( -0.132 0.696 -0.263) 0.756 5.137 ( -0.132 0.696 0.263) 0.756 5.183 ( 0.018 0.334 -0.405) 0.525 5.183 ( 0.018 0.334 0.405) 0.525 5.243 ( 0.033 -0.359 -0.401) 0.540 5.243 ( 0.033 -0.359 0.401) 0.540 5.772 ( -0.001 0.033 -0.495) 0.496 5.772 ( -0.001 0.033 0.495) 0.496 6.233 ( 0.013 -0.009 -0.405) 0.405 6.233 ( 0.013 -0.009 0.405) 0.405 6.928 ( -0.013 0.197 -0.246) 0.315 6.928 ( -0.013 0.197 0.246) 0.315 6.962 ( -0.026 -0.188 -0.245) 0.310 6.962 ( -0.026 -0.188 0.245) 0.310 6.985 ( 0.114 -0.212 -0.201) 0.314 6.985 ( 0.114 -0.212 0.201) 0.314 7.007 ( -0.487 0.240 -0.641) 0.840 7.007 ( -0.487 0.240 0.641) 0.840 7.184 ( -0.001 0.106 -0.366) 0.381 7.184 ( -0.001 0.106 0.366) 0.381 7.470 ( 0.003 -1.024 -0.970) 1.410 7.470 ( 0.003 -1.024 0.970) 1.410 7.500 ( 0.832 0.592 -0.750) 1.267 7.500 ( 0.832 0.592 0.750) 1.267 7.762 ( -0.105 -0.252 -0.401) 0.485 7.762 ( -0.105 -0.252 0.401) 0.485 8.373 ( -0.009 0.251 -0.327) 0.413 8.373 ( -0.009 0.251 0.327) 0.413 8.412 ( -0.016 -0.204 -0.304) 0.367 8.412 ( -0.016 -0.204 0.304) 0.367 8.449 ( -0.004 -0.003 -0.582) 0.582 8.449 ( -0.004 -0.003 0.582) 0.582 9.542 ( 0.073 -0.019 -0.547) 0.552 9.542 ( 0.073 -0.019 0.547) 0.552 9.548 ( -0.104 -0.009 -0.566) 0.575 9.548 ( -0.104 -0.009 0.566) 0.575 9.583 ( -0.034 -0.182 -0.547) 0.578 9.583 ( -0.034 -0.182 0.547) 0.578 9.779 ( 0.089 0.417 -0.739) 0.853 9.779 ( 0.089 0.417 0.739) 0.853 9.811 ( 0.397 -0.231 -0.500) 0.679 9.811 ( 0.397 -0.231 0.500) 0.679 9.869 ( -0.072 -0.330 -0.573) 0.665 9.869 ( -0.072 -0.330 0.573) 0.665 9.977 ( -0.227 0.355 -0.283) 0.508 9.977 ( -0.227 0.355 0.283) 0.508 ======================= Grid point 70 (22/27) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.426 ( 2.175 0.000 -5.741) 6.140 0.426 ( 2.175 0.000 5.741) 6.140 0.723 ( 1.431 0.000 -5.648) 5.826 0.723 ( 1.431 0.000 5.648) 5.826 0.810 ( 3.152 0.000 -3.767) 4.912 0.810 ( 3.152 0.000 3.767) 4.912 0.934 ( 1.006 0.000 -0.062) 1.008 0.934 ( 1.006 0.000 0.062) 1.008 1.021 ( 0.404 0.000 -4.265) 4.284 1.021 ( 0.404 0.000 4.265) 4.284 1.488 ( -0.595 -0.000 -5.697) 5.728 1.488 ( -0.595 -0.000 5.697) 5.728 1.665 ( -1.556 -0.000 -4.474) 4.736 1.665 ( -1.556 -0.000 4.474) 4.736 1.770 ( -0.676 -0.000 -0.533) 0.860 1.770 ( -0.676 -0.000 0.533) 0.860 1.827 ( 0.053 0.000 -0.438) 0.441 1.827 ( 0.053 0.000 0.438) 0.441 1.950 ( -1.278 -0.000 -1.802) 2.209 1.950 ( -1.278 -0.000 1.802) 2.209 2.344 ( -0.028 -0.000 -1.000) 1.000 2.344 ( -0.028 -0.000 1.000) 1.000 2.421 ( 0.895 0.000 -1.075) 1.399 2.421 ( 0.895 0.000 1.075) 1.399 2.959 ( 0.229 0.000 -2.247) 2.258 2.959 ( 0.229 0.000 2.247) 2.258 3.079 ( 0.158 0.000 -2.570) 2.575 3.079 ( 0.158 0.000 2.570) 2.575 3.386 ( -0.022 -0.000 -2.874) 2.874 3.386 ( -0.022 -0.000 2.874) 2.874 3.470 ( -0.200 -0.000 -3.868) 3.873 3.470 ( -0.200 -0.000 3.868) 3.873 3.506 ( 0.256 0.000 -3.268) 3.278 3.506 ( 0.256 0.000 3.268) 3.278 3.697 ( 0.126 0.000 -0.726) 0.737 3.697 ( 0.126 0.000 0.726) 0.737 3.729 ( -0.164 -0.000 -0.180) 0.243 3.729 ( -0.164 -0.000 0.180) 0.243 3.745 ( -0.854 -0.000 -2.484) 2.626 3.745 ( -0.854 -0.000 2.484) 2.626 3.755 ( -0.196 -0.000 -0.555) 0.589 3.755 ( -0.196 -0.000 0.555) 0.589 3.760 ( 0.091 0.000 -1.536) 1.539 3.760 ( 0.091 0.000 1.536) 1.539 3.800 ( 0.028 0.000 -0.839) 0.839 3.800 ( 0.028 0.000 0.839) 0.839 4.021 ( 0.027 0.000 -4.757) 4.757 4.021 ( 0.027 0.000 4.757) 4.757 4.412 ( -0.001 -0.000 -0.792) 0.792 4.412 ( -0.001 -0.000 0.792) 0.792 4.478 ( 0.360 0.000 -1.016) 1.078 4.478 ( 0.360 0.000 1.016) 1.078 4.651 ( -0.000 -0.000 -0.622) 0.622 4.651 ( -0.000 -0.000 0.622) 0.622 4.694 ( 0.112 0.000 -1.937) 1.940 4.694 ( 0.112 0.000 1.937) 1.940 4.881 ( 0.771 0.000 -1.246) 1.465 4.881 ( 0.771 0.000 1.246) 1.465 4.939 ( -0.010 -0.000 -6.636) 6.636 4.939 ( -0.010 -0.000 6.636) 6.636 5.118 ( 0.208 0.000 -1.381) 1.397 5.118 ( 0.208 0.000 1.381) 1.397 5.157 ( -0.176 -0.000 -0.324) 0.369 5.157 ( -0.176 -0.000 0.324) 0.369 5.207 ( 0.102 0.000 -1.270) 1.274 5.207 ( 0.102 0.000 1.270) 1.274 5.218 ( 0.027 0.000 -1.215) 1.216 5.218 ( 0.027 0.000 1.215) 1.216 5.773 ( -0.009 -0.000 -1.570) 1.570 5.773 ( -0.009 -0.000 1.570) 1.570 6.233 ( 0.044 0.000 -1.285) 1.286 6.233 ( 0.044 0.000 1.285) 1.286 6.940 ( -0.048 -0.000 -0.219) 0.224 6.940 ( -0.048 -0.000 0.219) 0.224 6.949 ( -0.080 -0.000 -0.183) 0.200 6.949 ( -0.080 -0.000 0.183) 0.200 6.963 ( 0.061 0.000 -0.256) 0.263 6.963 ( 0.061 0.000 0.256) 0.263 7.030 ( -1.211 -0.000 -1.228) 1.725 7.030 ( -1.211 -0.000 1.228) 1.725 7.189 ( -0.046 -0.000 -1.266) 1.267 7.189 ( -0.046 -0.000 1.266) 1.267 7.437 ( 0.076 0.000 -2.090) 2.091 7.437 ( 0.076 0.000 2.090) 2.091 7.513 ( 1.555 0.000 -1.558) 2.201 7.513 ( 1.555 0.000 1.558) 2.201 7.759 ( 0.892 0.000 -0.218) 0.918 7.759 ( 0.892 0.000 0.218) 0.918 8.392 ( 0.023 0.000 -0.495) 0.496 8.392 ( 0.023 0.000 0.495) 0.496 8.394 ( -0.089 -0.000 -0.444) 0.453 8.394 ( -0.089 -0.000 0.444) 0.453 8.449 ( -0.020 -0.000 -1.879) 1.879 8.449 ( -0.020 -0.000 1.879) 1.879 9.542 ( 0.167 0.000 -2.041) 2.048 9.542 ( 0.167 0.000 2.041) 2.048 9.547 ( -0.257 -0.000 -2.068) 2.084 9.547 ( -0.257 -0.000 2.068) 2.084 9.575 ( -0.236 -0.000 -1.844) 1.859 9.575 ( -0.236 -0.000 1.844) 1.859 9.790 ( 0.976 0.000 -0.427) 1.065 9.790 ( 0.976 0.000 0.427) 1.065 9.827 ( 0.155 0.000 -1.243) 1.253 9.827 ( 0.155 0.000 1.243) 1.253 9.844 ( 0.323 0.000 -0.819) 0.880 9.844 ( 0.323 0.000 0.819) 0.880 9.986 ( -0.895 -0.000 -0.264) 0.933 9.986 ( -0.895 -0.000 0.264) 0.933 ======================= Grid point 72 (23/27) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( 2.030 -2.657 -4.364) 5.497 0.481 ( 2.030 -2.657 4.364) 5.497 0.688 ( 1.478 5.623 -4.783) 7.529 0.688 ( 1.478 5.623 4.783) 7.529 0.763 ( 0.782 6.000 -7.127) 9.349 0.763 ( 0.782 6.000 7.127) 9.349 1.003 ( -0.140 -2.427 -3.597) 4.342 1.003 ( -0.140 -2.427 3.597) 4.342 1.081 ( 1.341 -6.656 -9.046) 11.310 1.081 ( 1.341 -6.656 9.046) 11.310 1.452 ( -0.510 3.380 -3.197) 4.680 1.452 ( -0.510 3.380 3.197) 4.680 1.649 ( -1.429 -0.791 -3.319) 3.699 1.649 ( -1.429 -0.791 3.319) 3.699 1.770 ( 0.187 -0.305 -0.538) 0.646 1.770 ( 0.187 -0.305 0.538) 0.646 1.816 ( -0.576 0.698 -0.526) 1.047 1.816 ( -0.576 0.698 0.526) 1.047 1.931 ( -0.099 0.786 -1.079) 1.339 1.931 ( -0.099 0.786 1.079) 1.339 2.329 ( -0.163 1.150 -1.319) 1.757 2.329 ( -0.163 1.150 1.319) 1.757 2.445 ( 0.260 -1.278 -1.405) 1.917 2.445 ( 0.260 -1.278 1.405) 1.917 2.997 ( 0.167 -3.603 -1.645) 3.964 2.997 ( 0.167 -3.603 1.645) 3.964 3.095 ( 0.275 -1.293 -2.456) 2.790 3.095 ( 0.275 -1.293 2.456) 2.790 3.384 ( 0.039 0.293 -2.097) 2.118 3.384 ( 0.039 0.293 2.097) 2.118 3.415 ( -0.090 3.650 -3.245) 4.885 3.415 ( -0.090 3.650 3.245) 4.885 3.559 ( 0.261 -3.417 -3.170) 4.668 3.559 ( 0.261 -3.417 3.170) 4.668 3.698 ( 0.132 0.083 -0.437) 0.464 3.698 ( 0.132 0.083 0.437) 0.464 3.711 ( 0.017 2.046 -2.504) 3.234 3.711 ( 0.017 2.046 2.504) 3.234 3.722 ( -0.037 1.146 -0.266) 1.177 3.722 ( -0.037 1.146 0.266) 1.177 3.757 ( 0.090 0.178 -1.722) 1.733 3.757 ( 0.090 0.178 1.722) 1.733 3.766 ( -0.117 -0.795 -0.050) 0.805 3.766 ( -0.117 -0.795 0.050) 0.805 3.799 ( 0.037 0.162 -0.737) 0.755 3.799 ( 0.037 0.162 0.737) 0.755 4.026 ( 0.024 -0.485 -3.744) 3.775 4.026 ( 0.024 -0.485 3.744) 3.775 4.416 ( 0.887 0.281 -0.787) 1.219 4.416 ( 0.887 0.281 0.787) 1.219 4.479 ( -0.187 0.032 -0.852) 0.873 4.479 ( -0.187 0.032 0.852) 0.873 4.642 ( -0.001 0.719 -0.500) 0.876 4.642 ( -0.001 0.719 0.500) 0.876 4.720 ( 0.150 -2.292 -1.945) 3.009 4.720 ( 0.150 -2.292 1.945) 3.009 4.880 ( -0.728 0.058 -1.018) 1.252 4.880 ( -0.728 0.058 1.018) 1.252 4.933 ( -0.056 0.782 -6.450) 6.498 4.933 ( -0.056 0.782 6.450) 6.498 5.114 ( 0.312 0.578 -1.334) 1.487 5.114 ( 0.312 0.578 1.334) 1.487 5.149 ( -0.147 0.701 -0.508) 0.878 5.149 ( -0.147 0.701 0.508) 0.878 5.194 ( 0.057 0.903 -1.053) 1.389 5.194 ( 0.057 0.903 1.053) 1.389 5.232 ( 0.024 -0.883 -1.003) 1.337 5.232 ( 0.024 -0.883 1.003) 1.337 5.772 ( -0.014 0.047 -1.268) 1.269 5.772 ( -0.014 0.047 1.268) 1.269 6.233 ( 0.036 0.009 -1.012) 1.013 6.233 ( 0.036 0.009 1.012) 1.013 6.933 ( -0.032 0.463 -0.516) 0.694 6.933 ( -0.032 0.463 0.516) 0.694 6.955 ( -0.054 -0.510 -0.553) 0.754 6.955 ( -0.054 -0.510 0.553) 0.754 6.974 ( 0.075 -1.038 -0.276) 1.076 6.974 ( 0.075 -1.038 0.276) 1.076 7.011 ( -0.368 0.834 -0.348) 0.976 7.011 ( -0.368 0.834 0.348) 0.976 7.186 ( -0.010 0.186 -0.995) 1.012 7.186 ( -0.010 0.186 0.995) 1.012 7.451 ( 0.175 -1.117 -1.728) 2.065 7.451 ( 0.175 -1.117 1.728) 2.065 7.514 ( -0.479 0.561 -1.191) 1.401 7.514 ( -0.479 0.561 1.191) 1.401 7.776 ( 1.759 0.415 -1.003) 2.066 7.776 ( 1.759 0.415 1.003) 2.066 8.381 ( -0.020 0.627 -0.802) 1.019 8.381 ( -0.020 0.627 0.802) 1.019 8.404 ( -0.027 -0.587 -0.752) 0.955 8.404 ( -0.027 -0.587 0.752) 0.955 8.449 ( -0.018 -0.015 -1.516) 1.516 8.449 ( -0.018 -0.015 1.516) 1.516 9.543 ( -0.121 -0.090 -1.047) 1.058 9.543 ( -0.121 -0.090 1.047) 1.058 9.546 ( 0.045 0.005 -1.019) 1.020 9.546 ( 0.045 0.005 1.019) 1.020 9.575 ( -0.225 -0.390 -1.771) 1.828 9.575 ( -0.225 -0.390 1.771) 1.828 9.796 ( 0.514 0.893 -1.092) 1.501 9.796 ( 0.514 0.893 1.092) 1.501 9.821 ( 0.628 0.452 -0.785) 1.102 9.821 ( 0.628 0.452 0.785) 1.102 9.861 ( 0.236 -0.775 -1.341) 1.567 9.861 ( 0.236 -0.775 1.341) 1.567 9.972 ( -1.003 0.011 -0.316) 1.052 9.972 ( -1.003 0.011 0.316) 1.052 ======================= Grid point 74 (24/27) ======================= q-point: (-0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( 1.177 -1.752 -4.179) 4.682 0.549 ( 1.177 -1.752 4.179) 4.682 0.609 ( 0.557 4.201 -2.483) 4.911 0.609 ( 0.557 4.201 2.483) 4.911 0.653 ( -1.705 5.064 -1.631) 5.587 0.653 ( -1.705 5.064 1.631) 5.587 1.024 ( -0.216 -0.609 -0.670) 0.931 1.024 ( -0.216 -0.609 0.670) 0.931 1.205 ( 0.616 -4.280 -3.822) 5.771 1.205 ( 0.616 -4.280 3.822) 5.771 1.375 ( -0.311 3.572 -0.961) 3.712 1.375 ( -0.311 3.572 0.961) 3.712 1.664 ( 0.062 -1.896 -1.974) 2.738 1.664 ( 0.062 -1.896 1.974) 2.738 1.777 ( 0.158 0.263 -0.510) 0.595 1.777 ( 0.158 0.263 0.510) 0.595 1.797 ( -0.580 0.159 -0.987) 1.156 1.797 ( -0.580 0.159 0.987) 1.156 1.927 ( 0.556 0.030 -0.625) 0.837 1.927 ( 0.556 0.030 0.625) 0.837 2.311 ( -0.178 0.556 -0.771) 0.967 2.311 ( -0.178 0.556 0.771) 0.967 2.460 ( -0.184 -0.370 -0.737) 0.845 2.460 ( -0.184 -0.370 0.737) 0.845 3.058 ( 0.029 -2.514 -0.401) 2.546 3.058 ( 0.029 -2.514 0.401) 2.546 3.117 ( 0.133 -0.452 -1.451) 1.526 3.117 ( 0.133 -0.452 1.451) 1.526 3.361 ( 0.098 1.756 -1.548) 2.343 3.361 ( 0.098 1.756 1.548) 2.343 3.384 ( -0.102 0.125 -0.760) 0.777 3.384 ( -0.102 0.125 0.760) 0.777 3.614 ( 0.167 -2.322 -2.340) 3.301 3.614 ( 0.167 -2.322 2.340) 3.301 3.674 ( 0.840 2.029 -1.999) 2.969 3.674 ( 0.840 2.029 1.999) 2.969 3.699 ( 0.021 0.129 -0.148) 0.197 3.699 ( 0.021 0.129 0.148) 0.197 3.710 ( -0.004 0.289 -0.245) 0.379 3.710 ( -0.004 0.289 0.245) 0.379 3.752 ( 0.011 0.244 -0.988) 1.018 3.752 ( 0.011 0.244 0.988) 1.018 3.777 ( -0.111 -0.554 -0.367) 0.674 3.777 ( -0.111 -0.554 0.367) 0.674 3.796 ( 0.058 0.225 -0.455) 0.511 3.796 ( 0.058 0.225 0.455) 0.511 4.033 ( 0.029 -0.242 -1.389) 1.410 4.033 ( 0.029 -0.242 1.389) 1.410 4.425 ( 1.290 0.396 -0.446) 1.422 4.425 ( 1.290 0.396 0.446) 1.422 4.471 ( -0.772 0.055 -0.287) 0.825 4.471 ( -0.772 0.055 0.287) 0.825 4.633 ( 0.003 0.267 -0.236) 0.357 4.633 ( 0.003 0.267 0.236) 0.357 4.759 ( 0.059 -1.537 -1.225) 1.967 4.759 ( 0.059 -1.537 1.225) 1.967 4.866 ( -1.185 0.009 -0.357) 1.237 4.866 ( -1.185 0.009 0.357) 1.237 4.912 ( -0.060 1.105 -3.206) 3.391 4.912 ( -0.060 1.105 3.206) 3.391 5.110 ( 0.092 0.333 -0.392) 0.523 5.110 ( 0.092 0.333 0.392) 0.523 5.135 ( -0.004 0.453 -0.730) 0.859 5.135 ( -0.004 0.453 0.730) 0.859 5.183 ( 0.018 0.392 -0.415) 0.571 5.183 ( 0.018 0.392 0.415) 0.571 5.243 ( -0.017 -0.313 -0.364) 0.481 5.243 ( -0.017 -0.313 0.364) 0.481 5.771 ( -0.007 0.022 -0.470) 0.470 5.771 ( -0.007 0.022 0.470) 0.470 6.233 ( 0.008 0.028 -0.347) 0.348 6.233 ( 0.008 0.028 0.347) 0.348 6.927 ( -0.007 0.162 -0.138) 0.213 6.927 ( -0.007 0.162 0.138) 0.213 6.962 ( -0.011 -0.250 -0.190) 0.314 6.962 ( -0.011 -0.250 0.190) 0.314 6.988 ( 0.077 0.067 -0.312) 0.328 6.988 ( 0.077 0.067 0.312) 0.328 7.003 ( 0.084 -0.544 -0.427) 0.697 7.003 ( 0.084 -0.544 0.427) 0.697 7.184 ( -0.004 0.099 -0.386) 0.399 7.184 ( -0.004 0.099 0.386) 0.399 7.471 ( 0.080 -0.841 -0.761) 1.137 7.471 ( 0.080 -0.841 0.761) 1.137 7.491 ( -0.906 0.849 -0.711) 1.431 7.491 ( -0.906 0.849 0.711) 1.431 7.783 ( 1.024 0.983 -1.377) 1.977 7.783 ( 1.024 0.983 1.377) 1.977 8.373 ( -0.002 0.229 -0.292) 0.372 8.373 ( -0.002 0.229 0.292) 0.372 8.411 ( -0.001 -0.239 -0.249) 0.345 8.411 ( -0.001 -0.239 0.249) 0.345 8.449 ( -0.008 -0.020 -0.573) 0.573 8.449 ( -0.008 -0.020 0.573) 0.573 9.543 ( -0.017 0.050 -0.720) 0.722 9.543 ( -0.017 0.050 0.720) 0.722 9.547 ( 0.012 -0.155 -0.678) 0.696 9.547 ( 0.012 -0.155 0.678) 0.696 9.580 ( -0.121 -0.384 -1.070) 1.143 9.580 ( -0.121 -0.384 1.070) 1.143 9.782 ( 0.094 0.752 -0.512) 0.915 9.782 ( 0.094 0.752 0.512) 0.915 9.818 ( 0.118 0.729 -0.138) 0.751 9.818 ( 0.118 0.729 0.138) 0.751 9.873 ( 0.248 -0.218 -0.454) 0.561 9.873 ( 0.248 -0.218 0.454) 0.561 9.967 ( -0.392 -0.610 -0.835) 1.106 9.967 ( -0.392 -0.610 0.835) 1.106 ======================= Grid point 76 (25/27) ======================= q-point: (-0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( -0.000 5.365 -8.036) 9.662 0.498 ( -0.000 5.365 8.036) 9.662 0.592 ( 0.000 -1.082 -11.124) 11.177 0.592 ( 0.000 -1.082 11.124) 11.177 0.639 ( 0.000 -3.514 -7.350) 8.147 0.639 ( 0.000 -3.514 7.350) 8.147 1.022 ( -0.000 0.503 -2.836) 2.880 1.022 ( -0.000 0.503 2.836) 2.880 1.165 ( -0.000 7.421 -7.140) 10.298 1.165 ( -0.000 7.421 7.140) 10.298 1.399 ( 0.000 -4.751 -0.778) 4.814 1.399 ( 0.000 -4.751 0.778) 4.814 1.694 ( 0.000 -0.682 -1.266) 1.438 1.694 ( 0.000 -0.682 1.266) 1.438 1.774 ( 0.000 -0.689 -0.323) 0.761 1.774 ( 0.000 -0.689 0.323) 0.761 1.797 ( 0.000 -0.251 -0.288) 0.382 1.797 ( 0.000 -0.251 0.288) 0.382 1.942 ( 0.000 -1.143 -0.979) 1.505 1.942 ( 0.000 -1.143 0.979) 1.505 2.308 ( 0.000 -0.466 -0.802) 0.928 2.308 ( 0.000 -0.466 0.802) 0.928 2.452 ( -0.000 1.085 -0.905) 1.413 2.452 ( -0.000 1.085 0.905) 1.413 3.057 ( -0.000 2.771 -0.123) 2.774 3.057 ( -0.000 2.771 0.123) 2.774 3.111 ( -0.000 0.942 -1.366) 1.660 3.111 ( -0.000 0.942 1.366) 1.660 3.363 ( 0.000 -1.956 -1.652) 2.560 3.363 ( 0.000 -1.956 1.652) 2.560 3.384 ( 0.000 -0.074 -0.988) 0.991 3.384 ( 0.000 -0.074 0.988) 0.991 3.608 ( -0.000 2.440 -2.138) 3.244 3.608 ( -0.000 2.440 2.138) 3.244 3.696 ( -0.000 0.122 -0.595) 0.608 3.696 ( -0.000 0.122 0.595) 0.608 3.698 ( 0.000 -3.101 -3.520) 4.691 3.698 ( 0.000 -3.101 3.520) 4.691 3.711 ( 0.000 -0.365 -0.245) 0.440 3.711 ( 0.000 -0.365 0.245) 0.440 3.752 ( 0.000 -0.190 -0.650) 0.677 3.752 ( 0.000 -0.190 0.650) 0.677 3.778 ( -0.000 0.383 -0.421) 0.570 3.778 ( -0.000 0.383 0.421) 0.570 3.795 ( 0.000 -0.114 -0.438) 0.453 3.795 ( 0.000 -0.114 0.438) 0.453 4.033 ( -0.000 0.270 -1.353) 1.379 4.033 ( -0.000 0.270 1.353) 1.379 4.430 ( -0.000 0.271 -0.167) 0.318 4.430 ( -0.000 0.271 0.167) 0.318 4.463 ( -0.000 0.008 -0.239) 0.239 4.463 ( -0.000 0.008 0.239) 0.239 4.633 ( 0.000 -0.284 -0.369) 0.465 4.633 ( 0.000 -0.284 0.369) 0.465 4.756 ( -0.000 1.809 -1.631) 2.436 4.756 ( -0.000 1.809 1.631) 2.436 4.855 ( -0.000 0.112 -0.198) 0.228 4.855 ( -0.000 0.112 0.198) 0.228 4.914 ( 0.000 -1.233 -3.834) 4.027 4.914 ( 0.000 -1.233 3.834) 4.027 5.102 ( -0.000 0.394 -1.239) 1.300 5.102 ( -0.000 0.394 1.239) 1.300 5.140 ( 0.000 -0.779 -0.134) 0.791 5.140 ( 0.000 -0.779 0.134) 0.791 5.183 ( 0.000 -0.295 -0.398) 0.496 5.183 ( 0.000 -0.295 0.398) 0.496 5.242 ( -0.000 0.385 -0.440) 0.585 5.242 ( -0.000 0.385 0.440) 0.585 5.772 ( 0.000 -0.039 -0.508) 0.509 5.772 ( 0.000 -0.039 0.508) 0.509 6.233 ( -0.000 0.031 -0.443) 0.444 6.233 ( -0.000 0.031 0.443) 0.444 6.928 ( 0.000 -0.222 -0.321) 0.390 6.928 ( 0.000 -0.222 0.321) 0.390 6.963 ( -0.000 0.141 -0.282) 0.316 6.963 ( -0.000 0.141 0.282) 0.316 6.983 ( -0.000 0.418 -0.165) 0.449 6.983 ( -0.000 0.418 0.165) 0.449 7.018 ( 0.000 -0.980 -1.567) 1.848 7.018 ( 0.000 -0.980 1.567) 1.848 7.184 ( 0.000 -0.117 -0.356) 0.375 7.184 ( 0.000 -0.117 0.356) 0.375 7.469 ( -0.000 0.775 -0.676) 1.029 7.469 ( -0.000 0.775 0.676) 1.029 7.476 ( -0.000 0.363 -0.167) 0.400 7.476 ( -0.000 0.363 0.167) 0.400 7.773 ( -0.000 0.825 -1.228) 1.479 7.773 ( -0.000 0.825 1.228) 1.479 8.373 ( 0.000 -0.262 -0.348) 0.436 8.373 ( 0.000 -0.262 0.348) 0.436 8.412 ( -0.000 0.184 -0.339) 0.385 8.412 ( -0.000 0.184 0.339) 0.385 8.449 ( 0.000 -0.010 -0.588) 0.588 8.449 ( 0.000 -0.010 0.588) 0.588 9.541 ( -0.000 0.129 -0.462) 0.480 9.541 ( -0.000 0.129 0.462) 0.480 9.550 ( 0.000 -0.138 -0.596) 0.612 9.550 ( 0.000 -0.138 0.596) 0.612 9.582 ( -0.000 0.029 -0.301) 0.303 9.582 ( -0.000 0.029 0.301) 0.303 9.778 ( 0.000 -0.180 -0.866) 0.884 9.778 ( 0.000 -0.180 0.866) 0.884 9.804 ( -0.000 0.664 -0.735) 0.990 9.804 ( -0.000 0.664 0.735) 0.990 9.872 ( -0.000 0.517 -0.613) 0.802 9.872 ( -0.000 0.517 0.613) 0.802 9.979 ( 0.000 -0.894 -0.891) 1.262 9.979 ( 0.000 -0.894 0.891) 1.262 ======================= Grid point 82 (26/27) ======================= q-point: ( 0.40 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.483 ( 1.522 0.000 -0.702) 1.676 0.483 ( 1.522 0.000 0.702) 1.676 0.763 ( 1.135 0.000 -6.560) 6.657 0.763 ( 1.135 0.000 6.560) 6.657 0.857 ( 0.365 0.000 -6.623) 6.633 0.857 ( 0.365 0.000 6.623) 6.633 0.967 ( 1.242 0.000 -4.401) 4.572 0.967 ( 1.242 0.000 4.401) 4.572 1.012 ( -0.844 -0.000 -5.753) 5.815 1.012 ( -0.844 -0.000 5.753) 5.815 1.479 ( -0.065 -0.000 -4.427) 4.427 1.479 ( -0.065 -0.000 4.427) 4.427 1.622 ( -1.137 -0.000 -3.342) 3.530 1.622 ( -1.137 -0.000 3.342) 3.530 1.773 ( 0.589 0.000 -1.245) 1.377 1.773 ( 0.589 0.000 1.245) 1.377 1.812 ( -0.882 -0.000 -0.036) 0.883 1.812 ( -0.882 -0.000 0.036) 0.883 1.941 ( 0.309 0.000 -0.055) 0.314 1.941 ( 0.309 0.000 0.055) 0.314 2.337 ( -0.296 -0.000 -1.422) 1.453 2.337 ( -0.296 -0.000 1.422) 1.453 2.434 ( 0.079 0.000 -1.041) 1.044 2.434 ( 0.079 0.000 1.041) 1.044 2.964 ( 0.146 0.000 -2.250) 2.254 2.964 ( 0.146 0.000 2.250) 2.254 3.086 ( 0.188 0.000 -2.895) 2.901 3.086 ( 0.188 0.000 2.895) 2.901 3.386 ( 0.030 0.000 -2.807) 2.807 3.386 ( 0.030 0.000 2.807) 2.807 3.465 ( -0.146 -0.000 -3.956) 3.958 3.465 ( -0.146 -0.000 3.956) 3.958 3.515 ( 0.277 0.000 -3.355) 3.366 3.515 ( 0.277 0.000 3.355) 3.366 3.700 ( 0.094 0.000 -0.504) 0.513 3.700 ( 0.094 0.000 0.504) 0.513 3.730 ( 0.269 0.000 -0.323) 0.421 3.730 ( 0.269 0.000 0.323) 0.421 3.739 ( -0.028 -0.000 -1.603) 1.603 3.739 ( -0.028 -0.000 1.603) 1.603 3.751 ( -0.077 -0.000 -0.031) 0.083 3.751 ( -0.077 -0.000 0.031) 0.083 3.765 ( 0.284 0.000 -1.382) 1.411 3.765 ( 0.284 0.000 1.382) 1.411 3.800 ( 0.018 0.000 -0.755) 0.755 3.800 ( 0.018 0.000 0.755) 0.755 4.021 ( 0.020 0.000 -4.750) 4.750 4.021 ( 0.020 0.000 4.750) 4.750 4.436 ( 1.510 0.000 -1.246) 1.958 4.436 ( 1.510 0.000 1.246) 1.958 4.473 ( -0.736 -0.000 -1.055) 1.286 4.473 ( -0.736 -0.000 1.055) 1.286 4.651 ( 0.009 0.000 -0.650) 0.650 4.651 ( 0.009 0.000 0.650) 0.650 4.698 ( 0.135 0.000 -1.661) 1.666 4.698 ( 0.135 0.000 1.661) 1.666 4.867 ( -1.155 -0.000 -1.080) 1.582 4.867 ( -1.155 -0.000 1.080) 1.582 4.940 ( 0.061 0.000 -6.723) 6.723 4.940 ( 0.061 0.000 6.723) 6.723 5.123 ( 0.142 0.000 -2.016) 2.021 5.123 ( 0.142 0.000 2.016) 2.021 5.154 ( -0.075 -0.000 -0.088) 0.116 5.154 ( -0.075 -0.000 0.088) 0.116 5.209 ( 0.058 0.000 -1.283) 1.285 5.209 ( 0.058 0.000 1.283) 1.285 5.218 ( -0.004 -0.000 -1.210) 1.210 5.218 ( -0.004 -0.000 1.210) 1.210 5.772 ( -0.013 -0.000 -1.557) 1.557 5.772 ( -0.013 -0.000 1.557) 1.557 6.234 ( 0.030 0.000 -1.246) 1.247 6.234 ( 0.030 0.000 1.246) 1.247 6.940 ( -0.014 -0.000 -0.227) 0.227 6.940 ( -0.014 -0.000 0.227) 0.227 6.948 ( -0.037 -0.000 -0.300) 0.302 6.948 ( -0.037 -0.000 0.300) 0.302 6.965 ( 0.029 0.000 -0.281) 0.282 6.965 ( 0.029 0.000 0.281) 0.282 7.016 ( -0.087 -0.000 -0.159) 0.181 7.016 ( -0.087 -0.000 0.159) 0.181 7.188 ( -0.005 -0.000 -1.244) 1.244 7.188 ( -0.005 -0.000 1.244) 1.244 7.443 ( 0.282 0.000 -1.937) 1.957 7.443 ( 0.282 0.000 1.937) 1.957 7.509 ( -0.872 -0.000 -1.340) 1.599 7.509 ( -0.872 -0.000 1.340) 1.599 7.806 ( 1.553 0.000 -2.205) 2.697 7.806 ( 1.553 0.000 2.205) 2.697 8.392 ( -0.050 -0.000 -0.737) 0.738 8.392 ( -0.050 -0.000 0.737) 0.738 8.393 ( 0.015 0.000 -0.824) 0.824 8.393 ( 0.015 0.000 0.824) 0.824 8.448 ( -0.013 -0.000 -1.873) 1.873 8.448 ( -0.013 -0.000 1.873) 1.873 9.539 ( -0.166 -0.000 -0.876) 0.892 9.539 ( -0.166 -0.000 0.876) 0.892 9.548 ( 0.100 0.000 -1.115) 1.119 9.548 ( 0.100 0.000 1.115) 1.119 9.568 ( -0.174 -0.000 -2.264) 2.271 9.568 ( -0.174 -0.000 2.264) 2.271 9.815 ( 0.563 0.000 -0.571) 0.802 9.815 ( 0.563 0.000 0.571) 0.802 9.833 ( 0.331 0.000 -0.807) 0.872 9.833 ( 0.331 0.000 0.807) 0.872 9.855 ( 0.347 0.000 -1.673) 1.709 9.855 ( 0.347 0.000 1.673) 1.709 9.957 ( -1.001 -0.000 -0.948) 1.379 9.957 ( -1.001 -0.000 0.948) 1.379 ======================= Grid point 84 (27/27) ======================= q-point: (-0.40 0.40 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 5.98e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.512 ( 0.000 -2.132 -1.667) 2.706 0.512 ( 0.000 -2.132 1.667) 2.706 0.718 ( -0.000 5.344 -7.440) 9.160 0.718 ( -0.000 5.344 7.440) 9.160 0.758 ( -0.000 8.190 -12.601) 15.029 0.758 ( -0.000 8.190 12.601) 15.029 1.000 ( 0.000 -1.872 -2.057) 2.782 1.000 ( 0.000 -1.872 2.057) 2.782 1.098 ( 0.000 -7.499 -9.397) 12.022 1.098 ( 0.000 -7.499 9.397) 12.022 1.446 ( -0.000 3.680 -2.529) 4.465 1.446 ( -0.000 3.680 2.529) 4.465 1.629 ( 0.000 -1.615 -2.936) 3.351 1.629 ( 0.000 -1.615 2.936) 3.351 1.783 ( 0.000 -0.480 -1.720) 1.786 1.783 ( 0.000 -0.480 1.720) 1.786 1.797 ( -0.000 0.867 -0.547) 1.025 1.797 ( -0.000 0.867 0.547) 1.025 1.937 ( -0.000 0.597 -0.748) 0.957 1.937 ( -0.000 0.597 0.748) 0.957 2.324 ( -0.000 1.020 -1.507) 1.820 2.324 ( -0.000 1.020 1.507) 1.820 2.446 ( 0.000 -1.049 -1.412) 1.759 2.446 ( 0.000 -1.049 1.412) 1.759 2.999 ( 0.000 -3.495 -1.662) 3.870 2.999 ( 0.000 -3.495 1.662) 3.870 3.099 ( 0.000 -1.295 -2.656) 2.955 3.099 ( 0.000 -1.295 2.656) 2.955 3.385 ( -0.000 0.113 -2.272) 2.274 3.385 ( -0.000 0.113 2.272) 2.274 3.413 ( -0.000 3.802 -3.526) 5.186 3.413 ( -0.000 3.802 3.526) 5.186 3.564 ( 0.000 -3.444 -3.314) 4.780 3.564 ( 0.000 -3.444 3.314) 4.780 3.701 ( -0.000 0.029 -0.444) 0.445 3.701 ( -0.000 0.029 0.444) 0.445 3.720 ( -0.000 2.110 -2.847) 3.543 3.720 ( -0.000 0.873 -0.271) 0.914 3.720 ( -0.000 0.874 0.270) 0.914 3.720 ( -0.000 2.111 2.848) 3.545 3.760 ( -0.000 0.575 -1.831) 1.919 3.760 ( -0.000 0.575 1.831) 1.919 3.763 ( 0.000 -0.953 -0.228) 0.980 3.763 ( 0.000 -0.953 0.228) 0.980 3.799 ( -0.000 0.134 -0.678) 0.691 3.799 ( -0.000 0.134 0.678) 0.691 4.026 ( 0.000 -0.488 -3.722) 3.754 4.026 ( 0.000 -0.488 3.722) 3.754 4.446 ( -0.000 0.513 -1.305) 1.402 4.446 ( -0.000 0.513 1.305) 1.402 4.463 ( -0.000 0.014 -0.572) 0.572 4.463 ( -0.000 0.014 0.572) 0.572 4.642 ( -0.000 0.727 -0.518) 0.893 4.642 ( -0.000 0.727 0.518) 0.893 4.723 ( 0.000 -2.259 -1.790) 2.882 4.723 ( 0.000 -2.259 1.790) 2.882 4.858 ( -0.000 0.033 -0.846) 0.847 4.858 ( -0.000 0.033 0.846) 0.847 4.932 ( -0.000 0.953 -6.293) 6.365 4.932 ( -0.000 0.953 6.293) 6.365 5.119 ( -0.000 0.520 -1.443) 1.534 5.119 ( -0.000 0.520 1.443) 1.534 5.147 ( -0.000 0.678 -0.448) 0.813 5.147 ( -0.000 0.678 0.448) 0.813 5.195 ( -0.000 0.924 -1.049) 1.398 5.195 ( -0.000 0.924 1.049) 1.398 5.232 ( 0.000 -0.864 -0.988) 1.312 5.232 ( 0.000 -0.864 0.988) 1.312 5.772 ( -0.000 0.042 -1.254) 1.254 5.772 ( -0.000 0.042 1.254) 1.254 6.234 ( -0.000 0.026 -0.985) 0.985 6.234 ( -0.000 0.026 0.985) 0.985 6.933 ( -0.000 0.454 -0.455) 0.643 6.933 ( -0.000 0.454 0.455) 0.643 6.955 ( 0.000 -0.525 -0.519) 0.739 6.955 ( 0.000 -0.525 0.519) 0.739 6.975 ( 0.000 -1.097 -0.359) 1.154 6.975 ( 0.000 -1.097 0.359) 1.154 7.008 ( -0.000 0.712 -0.026) 0.712 7.008 ( -0.000 0.712 0.026) 0.712 7.186 ( -0.000 0.183 -0.995) 1.011 7.186 ( -0.000 0.183 0.995) 1.011 7.455 ( 0.000 -0.996 -1.395) 1.714 7.455 ( 0.000 -0.996 1.395) 1.714 7.497 ( -0.000 0.594 -1.255) 1.388 7.497 ( -0.000 0.594 1.255) 1.388 7.808 ( -0.000 0.872 -2.210) 2.376 7.808 ( -0.000 0.872 2.210) 2.376 8.380 ( -0.000 0.614 -0.775) 0.988 8.380 ( -0.000 0.614 0.775) 0.988 8.404 ( 0.000 -0.597 -0.719) 0.935 8.404 ( 0.000 -0.597 0.719) 0.935 8.448 ( 0.000 -0.019 -1.512) 1.512 8.448 ( 0.000 -0.019 1.512) 1.512 9.540 ( 0.000 -0.239 -0.854) 0.887 9.540 ( 0.000 -0.239 0.854) 0.887 9.547 ( -0.000 0.101 -1.094) 1.099 9.547 ( -0.000 0.101 1.094) 1.099 9.571 ( 0.000 -0.430 -2.075) 2.119 9.571 ( 0.000 -0.430 2.075) 2.119 9.803 ( -0.000 1.339 -1.160) 1.772 9.803 ( -0.000 1.339 1.160) 1.772 9.832 ( -0.000 0.524 -0.181) 0.554 9.832 ( -0.000 0.524 0.181) 0.554 9.867 ( 0.000 -0.706 -1.370) 1.542 9.867 ( 0.000 -0.706 1.370) 1.542 9.953 ( 0.000 -0.450 -1.208) 1.289 9.953 ( 0.000 -0.450 1.208) 1.289 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/10800 10.0 4.282 16.596 13.606 0.000 0.000 -0.000 3/10800 20.0 1.589 8.125 6.618 0.000 0.000 -0.000 3/10800 30.0 0.977 5.385 4.386 0.000 0.000 -0.000 3/10800 40.0 0.710 4.044 3.302 0.000 0.000 -0.000 3/10800 50.0 0.560 3.248 2.661 0.000 0.000 -0.000 3/10800 60.0 0.463 2.719 2.234 0.000 0.000 -0.000 3/10800 70.0 0.396 2.339 1.928 0.000 0.000 -0.000 3/10800 80.0 0.346 2.053 1.696 0.000 0.000 -0.000 3/10800 90.0 0.308 1.829 1.514 0.000 0.000 -0.000 3/10800 100.0 0.277 1.650 1.368 0.000 0.000 -0.000 3/10800 110.0 0.252 1.503 1.247 0.000 0.000 -0.000 3/10800 120.0 0.232 1.380 1.146 0.000 0.000 -0.000 3/10800 130.0 0.214 1.275 1.061 0.000 0.000 -0.000 3/10800 140.0 0.199 1.186 0.987 0.000 0.000 -0.000 3/10800 150.0 0.187 1.108 0.923 0.000 0.000 -0.000 3/10800 160.0 0.175 1.040 0.866 0.000 0.000 -0.000 3/10800 170.0 0.165 0.980 0.817 0.000 0.000 -0.000 3/10800 180.0 0.156 0.926 0.772 0.000 0.000 -0.000 3/10800 190.0 0.148 0.878 0.733 0.000 0.000 -0.000 3/10800 200.0 0.141 0.835 0.697 0.000 0.000 -0.000 3/10800 210.0 0.134 0.796 0.664 0.000 0.000 -0.000 3/10800 220.0 0.129 0.760 0.635 0.000 0.000 -0.000 3/10800 230.0 0.123 0.728 0.608 0.000 0.000 -0.000 3/10800 240.0 0.118 0.698 0.583 0.000 0.000 -0.000 3/10800 250.0 0.114 0.670 0.560 0.000 0.000 -0.000 3/10800 260.0 0.109 0.645 0.539 0.000 0.000 -0.000 3/10800 270.0 0.105 0.621 0.519 0.000 0.000 -0.000 3/10800 280.0 0.102 0.600 0.501 0.000 0.000 -0.000 3/10800 290.0 0.098 0.579 0.484 0.000 0.000 -0.000 3/10800 300.0 0.095 0.560 0.468 0.000 0.000 -0.000 3/10800 310.0 0.092 0.542 0.453 0.000 0.000 -0.000 3/10800 320.0 0.089 0.526 0.440 0.000 0.000 -0.000 3/10800 330.0 0.087 0.510 0.426 0.000 0.000 -0.000 3/10800 340.0 0.084 0.495 0.414 0.000 0.000 -0.000 3/10800 350.0 0.082 0.481 0.402 0.000 0.000 -0.000 3/10800 360.0 0.080 0.468 0.391 0.000 0.000 -0.000 3/10800 370.0 0.077 0.455 0.381 0.000 0.000 -0.000 3/10800 380.0 0.075 0.444 0.371 0.000 0.000 -0.000 3/10800 390.0 0.074 0.432 0.362 0.000 0.000 -0.000 3/10800 400.0 0.072 0.422 0.353 0.000 0.000 -0.000 3/10800 410.0 0.070 0.412 0.344 0.000 0.000 -0.000 3/10800 420.0 0.068 0.402 0.336 0.000 0.000 -0.000 3/10800 430.0 0.067 0.393 0.329 0.000 0.000 -0.000 3/10800 440.0 0.065 0.384 0.321 0.000 0.000 -0.000 3/10800 450.0 0.064 0.375 0.314 0.000 0.000 -0.000 3/10800 460.0 0.063 0.367 0.308 0.000 0.000 -0.000 3/10800 470.0 0.061 0.360 0.301 0.000 0.000 -0.000 3/10800 480.0 0.060 0.352 0.295 0.000 0.000 -0.000 3/10800 490.0 0.059 0.345 0.289 0.000 0.000 -0.000 3/10800 500.0 0.058 0.338 0.283 0.000 0.000 -0.000 3/10800 510.0 0.057 0.332 0.278 0.000 0.000 -0.000 3/10800 520.0 0.056 0.326 0.273 0.000 0.000 -0.000 3/10800 530.0 0.055 0.319 0.268 0.000 0.000 -0.000 3/10800 540.0 0.054 0.314 0.263 0.000 0.000 -0.000 3/10800 550.0 0.053 0.308 0.258 0.000 0.000 -0.000 3/10800 560.0 0.052 0.303 0.253 0.000 0.000 -0.000 3/10800 570.0 0.051 0.297 0.249 0.000 0.000 -0.000 3/10800 580.0 0.050 0.292 0.245 0.000 0.000 -0.000 3/10800 590.0 0.049 0.287 0.241 0.000 0.000 -0.000 3/10800 600.0 0.048 0.283 0.237 0.000 0.000 -0.000 3/10800 610.0 0.048 0.278 0.233 0.000 0.000 -0.000 3/10800 620.0 0.047 0.274 0.229 0.000 0.000 -0.000 3/10800 630.0 0.046 0.269 0.226 0.000 0.000 -0.000 3/10800 640.0 0.045 0.265 0.222 0.000 0.000 -0.000 3/10800 650.0 0.045 0.261 0.219 0.000 0.000 -0.000 3/10800 660.0 0.044 0.257 0.216 0.000 0.000 -0.000 3/10800 670.0 0.043 0.253 0.212 0.000 0.000 -0.000 3/10800 680.0 0.043 0.250 0.209 0.000 0.000 -0.000 3/10800 690.0 0.042 0.246 0.206 0.000 0.000 -0.000 3/10800 700.0 0.042 0.243 0.203 0.000 0.000 -0.000 3/10800 710.0 0.041 0.239 0.201 0.000 0.000 -0.000 3/10800 720.0 0.040 0.236 0.198 0.000 0.000 -0.000 3/10800 730.0 0.040 0.233 0.195 0.000 0.000 -0.000 3/10800 740.0 0.039 0.230 0.193 0.000 0.000 -0.000 3/10800 750.0 0.039 0.227 0.190 0.000 0.000 -0.000 3/10800 760.0 0.038 0.224 0.188 0.000 0.000 -0.000 3/10800 770.0 0.038 0.221 0.185 0.000 0.000 -0.000 3/10800 780.0 0.037 0.218 0.183 0.000 0.000 -0.000 3/10800 790.0 0.037 0.215 0.181 0.000 0.000 -0.000 3/10800 800.0 0.036 0.213 0.178 0.000 0.000 -0.000 3/10800 810.0 0.036 0.210 0.176 0.000 0.000 -0.000 3/10800 820.0 0.036 0.208 0.174 0.000 0.000 -0.000 3/10800 830.0 0.035 0.205 0.172 0.000 0.000 -0.000 3/10800 840.0 0.035 0.203 0.170 0.000 0.000 -0.000 3/10800 850.0 0.034 0.200 0.168 0.000 0.000 -0.000 3/10800 860.0 0.034 0.198 0.166 0.000 0.000 -0.000 3/10800 870.0 0.034 0.196 0.164 0.000 0.000 -0.000 3/10800 880.0 0.033 0.194 0.162 0.000 0.000 -0.000 3/10800 890.0 0.033 0.191 0.160 0.000 0.000 -0.000 3/10800 900.0 0.032 0.189 0.159 0.000 0.000 -0.000 3/10800 910.0 0.032 0.187 0.157 0.000 0.000 -0.000 3/10800 920.0 0.032 0.185 0.155 0.000 0.000 -0.000 3/10800 930.0 0.031 0.183 0.154 0.000 0.000 -0.000 3/10800 940.0 0.031 0.181 0.152 0.000 0.000 -0.000 3/10800 950.0 0.031 0.179 0.150 0.000 0.000 -0.000 3/10800 960.0 0.030 0.178 0.149 0.000 0.000 -0.000 3/10800 970.0 0.030 0.176 0.147 0.000 0.000 -0.000 3/10800 980.0 0.030 0.174 0.146 0.000 0.000 -0.000 3/10800 990.0 0.030 0.172 0.144 0.000 0.000 -0.000 3/10800 1000.0 0.029 0.171 0.143 0.000 0.000 -0.000 3/10800 Thermal conductivity related properties were written into "kappa-m554.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:18:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|