----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 02:58:34]------------------------- 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: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.926781173495842 0.000000000000000 0.000000000000000 b -5.463390586747921 9.462870077840938 0.000000000000000 c 0.000000000000000 0.000000000000000 11.418925170000000 Atomic positions (fractional): *1 Al 0.66666666666667 0.33333333333333 0.25000000000000 26.982 2 Al 0.33333333333333 0.66666666666667 0.75000000000000 26.982 *3 K 0.11926239878170 0.23852479756340 0.75000000000000 39.098 4 K 0.76147520243660 0.88073760121830 0.75000000000000 39.098 5 K 0.88073760121830 0.76147520243660 0.25000000000000 39.098 6 K 0.88073760121830 0.11926239878170 0.25000000000000 39.098 7 K 0.23852479756340 0.11926239878170 0.25000000000000 39.098 8 K 0.11926239878170 0.88073760121830 0.75000000000000 39.098 *9 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 *10 Sb 0.52624343495832 0.05248686991664 0.25000000000000 121.760 11 Sb 0.52624343495832 0.47375656504168 0.25000000000000 121.760 12 Sb 0.47375656504168 0.52624343495832 0.75000000000000 121.760 13 Sb 0.05248686991664 0.52624343495832 0.75000000000000 121.760 14 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 15 Sb 0.94751313008336 0.47375656504168 0.25000000000000 121.760 16 Sb 0.47375656504168 0.94751313008336 0.75000000000000 121.760 *17 Cs 0.41802975348014 0.20901487674007 0.95718646640846 132.905 18 Cs 0.79098512325993 0.20901487674007 0.95718646640846 132.905 19 Cs 0.79098512325993 0.58197024651986 0.95718646640846 132.905 20 Cs 0.20901487674007 0.41802975348014 0.45718646640846 132.905 21 Cs 0.20901487674007 0.79098512325993 0.04281353359154 132.905 22 Cs 0.58197024651986 0.79098512325993 0.45718646640846 132.905 23 Cs 0.20901487674007 0.79098512325993 0.45718646640846 132.905 24 Cs 0.41802975348014 0.20901487674007 0.54281353359154 132.905 25 Cs 0.79098512325993 0.58197024651986 0.54281353359154 132.905 26 Cs 0.20901487674007 0.41802975348014 0.04281353359154 132.905 27 Cs 0.58197024651986 0.79098512325993 0.04281353359154 132.905 28 Cs 0.79098512325993 0.20901487674007 0.54281353359154 132.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.926781173495842 0.000000000000000 0.000000000000000 b -5.463390586747921 9.462870077840938 0.000000000000000 c 0.000000000000000 0.000000000000000 11.418925170000000 Atomic positions (fractional): *1 Al 0.66666666666667 0.33333333333333 0.25000000000000 26.982 > 1 2 Al 0.33333333333333 0.66666666666667 0.75000000000000 26.982 > 2 *3 K 0.11926239878170 0.23852479756340 0.75000000000000 39.098 > 3 4 K 0.76147520243660 0.88073760121830 0.75000000000000 39.098 > 4 5 K 0.88073760121830 0.76147520243660 0.25000000000000 39.098 > 5 6 K 0.88073760121830 0.11926239878170 0.25000000000000 39.098 > 6 7 K 0.23852479756340 0.11926239878170 0.25000000000000 39.098 > 7 8 K 0.11926239878170 0.88073760121830 0.75000000000000 39.098 > 8 *9 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 > 9 *10 Sb 0.52624343495832 0.05248686991664 0.25000000000000 121.760 > 10 11 Sb 0.52624343495832 0.47375656504168 0.25000000000000 121.760 > 11 12 Sb 0.47375656504168 0.52624343495832 0.75000000000000 121.760 > 12 13 Sb 0.05248686991664 0.52624343495832 0.75000000000000 121.760 > 13 14 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 14 15 Sb 0.94751313008336 0.47375656504168 0.25000000000000 121.760 > 15 16 Sb 0.47375656504168 0.94751313008336 0.75000000000000 121.760 > 16 *17 Cs 0.41802975348014 0.20901487674007 0.95718646640846 132.905 > 17 18 Cs 0.79098512325993 0.20901487674007 0.95718646640846 132.905 > 18 19 Cs 0.79098512325993 0.58197024651986 0.95718646640846 132.905 > 19 20 Cs 0.20901487674007 0.41802975348014 0.45718646640846 132.905 > 20 21 Cs 0.20901487674007 0.79098512325993 0.04281353359154 132.905 > 21 22 Cs 0.58197024651986 0.79098512325993 0.45718646640846 132.905 > 22 23 Cs 0.20901487674007 0.79098512325993 0.45718646640846 132.905 > 23 24 Cs 0.41802975348014 0.20901487674007 0.54281353359154 132.905 > 24 25 Cs 0.79098512325993 0.58197024651986 0.54281353359154 132.905 > 25 26 Cs 0.20901487674007 0.41802975348014 0.04281353359154 132.905 > 26 27 Cs 0.58197024651986 0.79098512325993 0.04281353359154 132.905 > 27 28 Cs 0.79098512325993 0.20901487674007 0.54281353359154 132.905 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 21.853562346991684 0.000000000000000 0.000000000000000 b -10.926781173495842 18.925740155681876 0.000000000000000 c 0.000000000000000 0.000000000000000 11.418925170000000 Atomic positions (fractional): *1 Al 0.33333333333333 0.16666666666667 0.25000000000000 26.982 > 1 2 Al 0.83333333333333 0.16666666666667 0.25000000000000 26.982 > 1 3 Al 0.33333333333333 0.66666666666667 0.25000000000000 26.982 > 1 4 Al 0.83333333333333 0.66666666666667 0.25000000000000 26.982 > 1 5 Al 0.16666666666667 0.33333333333333 0.75000000000000 26.982 > 2 6 Al 0.66666666666667 0.33333333333333 0.75000000000000 26.982 > 2 7 Al 0.16666666666667 0.83333333333333 0.75000000000000 26.982 > 2 8 Al 0.66666666666667 0.83333333333333 0.75000000000000 26.982 > 2 *9 K 0.05963119939085 0.11926239878170 0.75000000000000 39.098 > 3 10 K 0.55963119939085 0.11926239878170 0.75000000000000 39.098 > 3 11 K 0.05963119939085 0.61926239878170 0.75000000000000 39.098 > 3 12 K 0.55963119939085 0.61926239878170 0.75000000000000 39.098 > 3 13 K 0.38073760121830 0.44036880060915 0.75000000000000 39.098 > 4 14 K 0.88073760121830 0.44036880060915 0.75000000000000 39.098 > 4 15 K 0.38073760121830 0.94036880060915 0.75000000000000 39.098 > 4 16 K 0.88073760121830 0.94036880060915 0.75000000000000 39.098 > 4 17 K 0.44036880060915 0.38073760121830 0.25000000000000 39.098 > 5 18 K 0.94036880060915 0.38073760121830 0.25000000000000 39.098 > 5 19 K 0.44036880060915 0.88073760121830 0.25000000000000 39.098 > 5 20 K 0.94036880060915 0.88073760121830 0.25000000000000 39.098 > 5 21 K 0.44036880060915 0.05963119939085 0.25000000000000 39.098 > 6 22 K 0.94036880060915 0.05963119939085 0.25000000000000 39.098 > 6 23 K 0.44036880060915 0.55963119939085 0.25000000000000 39.098 > 6 24 K 0.94036880060915 0.55963119939085 0.25000000000000 39.098 > 6 25 K 0.11926239878170 0.05963119939085 0.25000000000000 39.098 > 7 26 K 0.61926239878170 0.05963119939085 0.25000000000000 39.098 > 7 27 K 0.11926239878170 0.55963119939085 0.25000000000000 39.098 > 7 28 K 0.61926239878170 0.55963119939085 0.25000000000000 39.098 > 7 29 K 0.05963119939085 0.44036880060915 0.75000000000000 39.098 > 8 30 K 0.55963119939085 0.44036880060915 0.75000000000000 39.098 > 8 31 K 0.05963119939085 0.94036880060915 0.75000000000000 39.098 > 8 32 K 0.55963119939085 0.94036880060915 0.75000000000000 39.098 > 8 *33 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 > 9 34 Sb 0.50000000000000 0.00000000000000 0.00000000000000 121.760 > 9 35 Sb 0.00000000000000 0.50000000000000 0.00000000000000 121.760 > 9 36 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 > 9 *37 Sb 0.26312171747916 0.02624343495832 0.25000000000000 121.760 > 10 38 Sb 0.76312171747916 0.02624343495832 0.25000000000000 121.760 > 10 39 Sb 0.26312171747916 0.52624343495832 0.25000000000000 121.760 > 10 40 Sb 0.76312171747916 0.52624343495832 0.25000000000000 121.760 > 10 41 Sb 0.26312171747916 0.23687828252084 0.25000000000000 121.760 > 11 42 Sb 0.76312171747916 0.23687828252084 0.25000000000000 121.760 > 11 43 Sb 0.26312171747916 0.73687828252084 0.25000000000000 121.760 > 11 44 Sb 0.76312171747916 0.73687828252084 0.25000000000000 121.760 > 11 45 Sb 0.23687828252084 0.26312171747916 0.75000000000000 121.760 > 12 46 Sb 0.73687828252084 0.26312171747916 0.75000000000000 121.760 > 12 47 Sb 0.23687828252084 0.76312171747916 0.75000000000000 121.760 > 12 48 Sb 0.73687828252084 0.76312171747916 0.75000000000000 121.760 > 12 49 Sb 0.02624343495832 0.26312171747916 0.75000000000000 121.760 > 13 50 Sb 0.52624343495832 0.26312171747916 0.75000000000000 121.760 > 13 51 Sb 0.02624343495832 0.76312171747916 0.75000000000000 121.760 > 13 52 Sb 0.52624343495832 0.76312171747916 0.75000000000000 121.760 > 13 53 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 14 54 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 > 14 55 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 > 14 56 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 > 14 57 Sb 0.47375656504168 0.23687828252084 0.25000000000000 121.760 > 15 58 Sb 0.97375656504168 0.23687828252084 0.25000000000000 121.760 > 15 59 Sb 0.47375656504168 0.73687828252084 0.25000000000000 121.760 > 15 60 Sb 0.97375656504168 0.73687828252084 0.25000000000000 121.760 > 15 61 Sb 0.23687828252084 0.47375656504168 0.75000000000000 121.760 > 16 62 Sb 0.73687828252084 0.47375656504168 0.75000000000000 121.760 > 16 63 Sb 0.23687828252084 0.97375656504168 0.75000000000000 121.760 > 16 64 Sb 0.73687828252084 0.97375656504168 0.75000000000000 121.760 > 16 *65 Cs 0.20901487674007 0.10450743837003 0.95718646640846 132.905 > 17 66 Cs 0.70901487674007 0.10450743837003 0.95718646640846 132.905 > 17 67 Cs 0.20901487674007 0.60450743837003 0.95718646640846 132.905 > 17 68 Cs 0.70901487674007 0.60450743837003 0.95718646640846 132.905 > 17 69 Cs 0.39549256162997 0.10450743837003 0.95718646640846 132.905 > 18 70 Cs 0.89549256162997 0.10450743837003 0.95718646640846 132.905 > 18 71 Cs 0.39549256162997 0.60450743837003 0.95718646640846 132.905 > 18 72 Cs 0.89549256162997 0.60450743837003 0.95718646640846 132.905 > 18 73 Cs 0.39549256162997 0.29098512325993 0.95718646640846 132.905 > 19 74 Cs 0.89549256162997 0.29098512325993 0.95718646640846 132.905 > 19 75 Cs 0.39549256162997 0.79098512325993 0.95718646640846 132.905 > 19 76 Cs 0.89549256162997 0.79098512325993 0.95718646640846 132.905 > 19 77 Cs 0.10450743837003 0.20901487674007 0.45718646640846 132.905 > 20 78 Cs 0.60450743837003 0.20901487674007 0.45718646640846 132.905 > 20 79 Cs 0.10450743837003 0.70901487674007 0.45718646640846 132.905 > 20 80 Cs 0.60450743837003 0.70901487674007 0.45718646640846 132.905 > 20 81 Cs 0.10450743837003 0.39549256162997 0.04281353359154 132.905 > 21 82 Cs 0.60450743837003 0.39549256162997 0.04281353359154 132.905 > 21 83 Cs 0.10450743837003 0.89549256162997 0.04281353359154 132.905 > 21 84 Cs 0.60450743837003 0.89549256162997 0.04281353359154 132.905 > 21 85 Cs 0.29098512325993 0.39549256162997 0.45718646640846 132.905 > 22 86 Cs 0.79098512325993 0.39549256162997 0.45718646640846 132.905 > 22 87 Cs 0.29098512325993 0.89549256162997 0.45718646640846 132.905 > 22 88 Cs 0.79098512325993 0.89549256162997 0.45718646640846 132.905 > 22 89 Cs 0.10450743837003 0.39549256162997 0.45718646640846 132.905 > 23 90 Cs 0.60450743837003 0.39549256162997 0.45718646640846 132.905 > 23 91 Cs 0.10450743837003 0.89549256162997 0.45718646640846 132.905 > 23 92 Cs 0.60450743837003 0.89549256162997 0.45718646640846 132.905 > 23 93 Cs 0.20901487674007 0.10450743837003 0.54281353359154 132.905 > 24 94 Cs 0.70901487674007 0.10450743837003 0.54281353359154 132.905 > 24 95 Cs 0.20901487674007 0.60450743837003 0.54281353359154 132.905 > 24 96 Cs 0.70901487674007 0.60450743837003 0.54281353359154 132.905 > 24 97 Cs 0.39549256162997 0.29098512325993 0.54281353359154 132.905 > 25 98 Cs 0.89549256162997 0.29098512325993 0.54281353359154 132.905 > 25 99 Cs 0.39549256162997 0.79098512325993 0.54281353359154 132.905 > 25 100 Cs 0.89549256162997 0.79098512325993 0.54281353359154 132.905 > 25 101 Cs 0.10450743837003 0.20901487674007 0.04281353359154 132.905 > 26 102 Cs 0.60450743837003 0.20901487674007 0.04281353359154 132.905 > 26 103 Cs 0.10450743837003 0.70901487674007 0.04281353359154 132.905 > 26 104 Cs 0.60450743837003 0.70901487674007 0.04281353359154 132.905 > 26 105 Cs 0.29098512325993 0.39549256162997 0.04281353359154 132.905 > 27 106 Cs 0.79098512325993 0.39549256162997 0.04281353359154 132.905 > 27 107 Cs 0.29098512325993 0.89549256162997 0.04281353359154 132.905 > 27 108 Cs 0.79098512325993 0.89549256162997 0.04281353359154 132.905 > 27 109 Cs 0.39549256162997 0.10450743837003 0.54281353359154 132.905 > 28 110 Cs 0.89549256162997 0.10450743837003 0.54281353359154 132.905 > 28 111 Cs 0.39549256162997 0.60450743837003 0.54281353359154 132.905 > 28 112 Cs 0.89549256162997 0.60450743837003 0.54281353359154 132.905 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.1821235 -0.0000000 0.0000000 0.0000000 9.1821235 0.0000000 0.0000000 0.0000000 6.0620046 -------------------------- Born effective charges -------------------------- 1 Al 2.5995829 -0.0000000 0.0000000 0.0000000 2.5995829 0.0000000 0.0000000 -0.0000000 -1.0468174 2 Al 2.5995829 -0.0000000 0.0000000 0.0000000 2.5995829 0.0000000 0.0000000 -0.0000000 -1.0468174 3 K 0.6337995 0.0000000 0.0000000 0.0000000 1.2922041 0.0000000 0.0000000 -0.0000000 0.9466162 4 K 1.1276029 0.2850975 0.0000000 0.2850975 0.7984006 0.0000000 0.0000000 -0.0000000 0.9466162 5 K 0.6337995 0.0000000 0.0000000 0.0000000 1.2922041 0.0000000 0.0000000 -0.0000000 0.9466162 6 K 1.1276029 -0.2850975 0.0000000 -0.2850975 0.7984006 0.0000000 0.0000000 -0.0000000 0.9466162 7 K 1.1276029 0.2850975 0.0000000 0.2850975 0.7984006 0.0000000 0.0000000 -0.0000000 0.9466162 8 K 1.1276029 -0.2850975 0.0000000 -0.2850975 0.7984006 0.0000000 0.0000000 -0.0000000 0.9466162 9 Sb -3.0604285 0.0000000 0.0000000 -0.0000000 -3.0604285 0.0000000 0.0000000 -0.0000000 -2.5772594 10 Sb -2.3113776 -0.0000000 0.0000000 0.0000000 -3.9166469 0.0000000 0.0000000 -0.0000000 -2.0494393 11 Sb -3.5153296 0.6951020 0.0000000 0.6951020 -2.7126949 0.0000000 0.0000000 -0.0000000 -2.0494393 12 Sb -3.5153296 0.6951020 0.0000000 0.6951020 -2.7126949 0.0000000 0.0000000 -0.0000000 -2.0494393 13 Sb -3.5153296 -0.6951020 0.0000000 -0.6951020 -2.7126949 0.0000000 0.0000000 -0.0000000 -2.0494393 14 Sb -3.0604285 0.0000000 0.0000000 -0.0000000 -3.0604285 0.0000000 0.0000000 -0.0000000 -2.5772594 15 Sb -3.5153296 -0.6951020 0.0000000 -0.6951020 -2.7126949 0.0000000 0.0000000 -0.0000000 -2.0494393 16 Sb -2.3113776 -0.0000000 0.0000000 0.0000000 -3.9166469 0.0000000 0.0000000 -0.0000000 -2.0494393 17 Cs 1.1228197 -0.0510836 0.2150253 -0.0510836 1.1818060 0.1241449 0.0794252 0.0458562 1.1554244 18 Cs 1.1228197 0.0510836 -0.2150253 0.0510836 1.1818060 0.1241449 -0.0794252 0.0458562 1.1554244 19 Cs 1.2112991 -0.0000000 -0.0000000 0.0000000 1.0933266 -0.2482898 -0.0000000 -0.0917124 1.1554244 20 Cs 1.2112991 -0.0000000 0.0000000 0.0000000 1.0933266 0.2482898 0.0000000 0.0917124 1.1554244 21 Cs 1.1228197 0.0510836 -0.2150253 0.0510836 1.1818060 0.1241449 -0.0794252 0.0458562 1.1554244 22 Cs 1.1228197 -0.0510836 -0.2150253 -0.0510836 1.1818060 -0.1241449 -0.0794252 -0.0458562 1.1554244 23 Cs 1.1228197 0.0510836 0.2150253 0.0510836 1.1818060 -0.1241449 0.0794252 -0.0458562 1.1554244 24 Cs 1.1228197 -0.0510836 -0.2150253 -0.0510836 1.1818060 -0.1241449 -0.0794252 -0.0458562 1.1554244 25 Cs 1.2112991 -0.0000000 0.0000000 0.0000000 1.0933266 0.2482898 0.0000000 0.0917124 1.1554244 26 Cs 1.2112991 -0.0000000 -0.0000000 0.0000000 1.0933266 -0.2482898 -0.0000000 -0.0917124 1.1554244 27 Cs 1.1228197 -0.0510836 0.2150253 -0.0510836 1.1818060 0.1241449 0.0794252 0.0458562 1.1554244 28 Cs 1.1228197 0.0510836 0.2150253 0.0510836 1.1818060 -0.1241449 0.0794252 -0.0458562 1.1554244 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 701 Number of blocks in projector: 388 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 375 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 196 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 130 Use standard eigh solver. Tree of FC basis block matrices: - (701, 686), data: False |-- (130, 125), data: True |-- (196, 194), data: True |-- (375, 367), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.009 Solver_block: 100 / 160 - Time: 0.609 Solver_block: 160 / 160 - Time: 0.395 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.021 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 701 Number of blocks in projector: 388 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 375 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 196 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 130 Use standard eigh solver. Tree of FC basis block matrices: - (701, 686), data: False |-- (130, 125), data: True |-- (196, 194), data: True |-- (375, 367), 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 02:58:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:58:43]------------------------- 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): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.926781173495842 0.000000000000000 0.000000000000000 b -5.463390586747921 9.462870077840938 0.000000000000000 c 0.000000000000000 0.000000000000000 11.418925170000000 Atomic positions (fractional): 1 Al 0.66666666666667 0.33333333333333 0.25000000000000 26.982 2 Al 0.33333333333333 0.66666666666667 0.75000000000000 26.982 3 K 0.11926239878170 0.23852479756340 0.75000000000000 39.098 4 K 0.76147520243660 0.88073760121830 0.75000000000000 39.098 5 K 0.88073760121830 0.76147520243660 0.25000000000000 39.098 6 K 0.88073760121830 0.11926239878170 0.25000000000000 39.098 7 K 0.23852479756340 0.11926239878170 0.25000000000000 39.098 8 K 0.11926239878170 0.88073760121830 0.75000000000000 39.098 9 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 10 Sb 0.52624343495832 0.05248686991664 0.25000000000000 121.760 11 Sb 0.52624343495832 0.47375656504168 0.25000000000000 121.760 12 Sb 0.47375656504168 0.52624343495832 0.75000000000000 121.760 13 Sb 0.05248686991664 0.52624343495832 0.75000000000000 121.760 14 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 15 Sb 0.94751313008336 0.47375656504168 0.25000000000000 121.760 16 Sb 0.47375656504168 0.94751313008336 0.75000000000000 121.760 17 Cs 0.41802975348014 0.20901487674007 0.95718646640846 132.905 18 Cs 0.79098512325993 0.20901487674007 0.95718646640846 132.905 19 Cs 0.79098512325993 0.58197024651986 0.95718646640846 132.905 20 Cs 0.20901487674007 0.41802975348014 0.45718646640846 132.905 21 Cs 0.20901487674007 0.79098512325993 0.04281353359154 132.905 22 Cs 0.58197024651986 0.79098512325993 0.45718646640846 132.905 23 Cs 0.20901487674007 0.79098512325993 0.45718646640846 132.905 24 Cs 0.41802975348014 0.20901487674007 0.54281353359154 132.905 25 Cs 0.79098512325993 0.58197024651986 0.54281353359154 132.905 26 Cs 0.20901487674007 0.41802975348014 0.04281353359154 132.905 27 Cs 0.58197024651986 0.79098512325993 0.04281353359154 132.905 28 Cs 0.79098512325993 0.20901487674007 0.54281353359154 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 21.853562346991684 0.000000000000000 0.000000000000000 b -10.926781173495842 18.925740155681876 0.000000000000000 c 0.000000000000000 0.000000000000000 11.418925170000000 Atomic positions (fractional): 1 Al 0.33333333333333 0.16666666666667 0.25000000000000 26.982 > 1 2 Al 0.83333333333333 0.16666666666667 0.25000000000000 26.982 > 1 3 Al 0.33333333333333 0.66666666666667 0.25000000000000 26.982 > 1 4 Al 0.83333333333333 0.66666666666667 0.25000000000000 26.982 > 1 5 Al 0.16666666666667 0.33333333333333 0.75000000000000 26.982 > 5 6 Al 0.66666666666667 0.33333333333333 0.75000000000000 26.982 > 5 7 Al 0.16666666666667 0.83333333333333 0.75000000000000 26.982 > 5 8 Al 0.66666666666667 0.83333333333333 0.75000000000000 26.982 > 5 9 K 0.05963119939085 0.11926239878170 0.75000000000000 39.098 > 9 10 K 0.55963119939085 0.11926239878170 0.75000000000000 39.098 > 9 11 K 0.05963119939085 0.61926239878170 0.75000000000000 39.098 > 9 12 K 0.55963119939085 0.61926239878170 0.75000000000000 39.098 > 9 13 K 0.38073760121830 0.44036880060915 0.75000000000000 39.098 > 13 14 K 0.88073760121830 0.44036880060915 0.75000000000000 39.098 > 13 15 K 0.38073760121830 0.94036880060915 0.75000000000000 39.098 > 13 16 K 0.88073760121830 0.94036880060915 0.75000000000000 39.098 > 13 17 K 0.44036880060915 0.38073760121830 0.25000000000000 39.098 > 17 18 K 0.94036880060915 0.38073760121830 0.25000000000000 39.098 > 17 19 K 0.44036880060915 0.88073760121830 0.25000000000000 39.098 > 17 20 K 0.94036880060915 0.88073760121830 0.25000000000000 39.098 > 17 21 K 0.44036880060915 0.05963119939085 0.25000000000000 39.098 > 21 22 K 0.94036880060915 0.05963119939085 0.25000000000000 39.098 > 21 23 K 0.44036880060915 0.55963119939085 0.25000000000000 39.098 > 21 24 K 0.94036880060915 0.55963119939085 0.25000000000000 39.098 > 21 25 K 0.11926239878170 0.05963119939085 0.25000000000000 39.098 > 25 26 K 0.61926239878170 0.05963119939085 0.25000000000000 39.098 > 25 27 K 0.11926239878170 0.55963119939085 0.25000000000000 39.098 > 25 28 K 0.61926239878170 0.55963119939085 0.25000000000000 39.098 > 25 29 K 0.05963119939085 0.44036880060915 0.75000000000000 39.098 > 29 30 K 0.55963119939085 0.44036880060915 0.75000000000000 39.098 > 29 31 K 0.05963119939085 0.94036880060915 0.75000000000000 39.098 > 29 32 K 0.55963119939085 0.94036880060915 0.75000000000000 39.098 > 29 33 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 > 33 34 Sb 0.50000000000000 0.00000000000000 0.00000000000000 121.760 > 33 35 Sb 0.00000000000000 0.50000000000000 0.00000000000000 121.760 > 33 36 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 > 33 37 Sb 0.26312171747916 0.02624343495832 0.25000000000000 121.760 > 37 38 Sb 0.76312171747916 0.02624343495832 0.25000000000000 121.760 > 37 39 Sb 0.26312171747916 0.52624343495832 0.25000000000000 121.760 > 37 40 Sb 0.76312171747916 0.52624343495832 0.25000000000000 121.760 > 37 41 Sb 0.26312171747916 0.23687828252084 0.25000000000000 121.760 > 41 42 Sb 0.76312171747916 0.23687828252084 0.25000000000000 121.760 > 41 43 Sb 0.26312171747916 0.73687828252084 0.25000000000000 121.760 > 41 44 Sb 0.76312171747916 0.73687828252084 0.25000000000000 121.760 > 41 45 Sb 0.23687828252084 0.26312171747916 0.75000000000000 121.760 > 45 46 Sb 0.73687828252084 0.26312171747916 0.75000000000000 121.760 > 45 47 Sb 0.23687828252084 0.76312171747916 0.75000000000000 121.760 > 45 48 Sb 0.73687828252084 0.76312171747916 0.75000000000000 121.760 > 45 49 Sb 0.02624343495832 0.26312171747916 0.75000000000000 121.760 > 49 50 Sb 0.52624343495832 0.26312171747916 0.75000000000000 121.760 > 49 51 Sb 0.02624343495832 0.76312171747916 0.75000000000000 121.760 > 49 52 Sb 0.52624343495832 0.76312171747916 0.75000000000000 121.760 > 49 53 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 53 54 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 > 53 55 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 > 53 56 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 > 53 57 Sb 0.47375656504168 0.23687828252084 0.25000000000000 121.760 > 57 58 Sb 0.97375656504168 0.23687828252084 0.25000000000000 121.760 > 57 59 Sb 0.47375656504168 0.73687828252084 0.25000000000000 121.760 > 57 60 Sb 0.97375656504168 0.73687828252084 0.25000000000000 121.760 > 57 61 Sb 0.23687828252084 0.47375656504168 0.75000000000000 121.760 > 61 62 Sb 0.73687828252084 0.47375656504168 0.75000000000000 121.760 > 61 63 Sb 0.23687828252084 0.97375656504168 0.75000000000000 121.760 > 61 64 Sb 0.73687828252084 0.97375656504168 0.75000000000000 121.760 > 61 65 Cs 0.20901487674007 0.10450743837003 0.95718646640846 132.905 > 65 66 Cs 0.70901487674007 0.10450743837003 0.95718646640846 132.905 > 65 67 Cs 0.20901487674007 0.60450743837003 0.95718646640846 132.905 > 65 68 Cs 0.70901487674007 0.60450743837003 0.95718646640846 132.905 > 65 69 Cs 0.39549256162997 0.10450743837003 0.95718646640846 132.905 > 69 70 Cs 0.89549256162997 0.10450743837003 0.95718646640846 132.905 > 69 71 Cs 0.39549256162997 0.60450743837003 0.95718646640846 132.905 > 69 72 Cs 0.89549256162997 0.60450743837003 0.95718646640846 132.905 > 69 73 Cs 0.39549256162997 0.29098512325993 0.95718646640846 132.905 > 73 74 Cs 0.89549256162997 0.29098512325993 0.95718646640846 132.905 > 73 75 Cs 0.39549256162997 0.79098512325993 0.95718646640846 132.905 > 73 76 Cs 0.89549256162997 0.79098512325993 0.95718646640846 132.905 > 73 77 Cs 0.10450743837003 0.20901487674007 0.45718646640846 132.905 > 77 78 Cs 0.60450743837003 0.20901487674007 0.45718646640846 132.905 > 77 79 Cs 0.10450743837003 0.70901487674007 0.45718646640846 132.905 > 77 80 Cs 0.60450743837003 0.70901487674007 0.45718646640846 132.905 > 77 81 Cs 0.10450743837003 0.39549256162997 0.04281353359154 132.905 > 81 82 Cs 0.60450743837003 0.39549256162997 0.04281353359154 132.905 > 81 83 Cs 0.10450743837003 0.89549256162997 0.04281353359154 132.905 > 81 84 Cs 0.60450743837003 0.89549256162997 0.04281353359154 132.905 > 81 85 Cs 0.29098512325993 0.39549256162997 0.45718646640846 132.905 > 85 86 Cs 0.79098512325993 0.39549256162997 0.45718646640846 132.905 > 85 87 Cs 0.29098512325993 0.89549256162997 0.45718646640846 132.905 > 85 88 Cs 0.79098512325993 0.89549256162997 0.45718646640846 132.905 > 85 89 Cs 0.10450743837003 0.39549256162997 0.45718646640846 132.905 > 89 90 Cs 0.60450743837003 0.39549256162997 0.45718646640846 132.905 > 89 91 Cs 0.10450743837003 0.89549256162997 0.45718646640846 132.905 > 89 92 Cs 0.60450743837003 0.89549256162997 0.45718646640846 132.905 > 89 93 Cs 0.20901487674007 0.10450743837003 0.54281353359154 132.905 > 93 94 Cs 0.70901487674007 0.10450743837003 0.54281353359154 132.905 > 93 95 Cs 0.20901487674007 0.60450743837003 0.54281353359154 132.905 > 93 96 Cs 0.70901487674007 0.60450743837003 0.54281353359154 132.905 > 93 97 Cs 0.39549256162997 0.29098512325993 0.54281353359154 132.905 > 97 98 Cs 0.89549256162997 0.29098512325993 0.54281353359154 132.905 > 97 99 Cs 0.39549256162997 0.79098512325993 0.54281353359154 132.905 > 97 100 Cs 0.89549256162997 0.79098512325993 0.54281353359154 132.905 > 97 101 Cs 0.10450743837003 0.20901487674007 0.04281353359154 132.905 > 101 102 Cs 0.60450743837003 0.20901487674007 0.04281353359154 132.905 > 101 103 Cs 0.10450743837003 0.70901487674007 0.04281353359154 132.905 > 101 104 Cs 0.60450743837003 0.70901487674007 0.04281353359154 132.905 > 101 105 Cs 0.29098512325993 0.39549256162997 0.04281353359154 132.905 > 105 106 Cs 0.79098512325993 0.39549256162997 0.04281353359154 132.905 > 105 107 Cs 0.29098512325993 0.89549256162997 0.04281353359154 132.905 > 105 108 Cs 0.79098512325993 0.89549256162997 0.04281353359154 132.905 > 105 109 Cs 0.39549256162997 0.10450743837003 0.54281353359154 132.905 > 109 110 Cs 0.89549256162997 0.10450743837003 0.54281353359154 132.905 > 109 111 Cs 0.39549256162997 0.60450743837003 0.54281353359154 132.905 > 109 112 Cs 0.89549256162997 0.60450743837003 0.54281353359154 132.905 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.1821235 -0.0000000 0.0000000 0.0000000 9.1821235 0.0000000 0.0000000 0.0000000 6.0620046 -------------------------- Born effective charges -------------------------- 1 Al 2.5995829 -0.0000000 0.0000000 0.0000000 2.5995829 0.0000000 0.0000000 -0.0000000 -1.0468174 2 Al 2.5995829 -0.0000000 0.0000000 0.0000000 2.5995829 0.0000000 0.0000000 -0.0000000 -1.0468174 3 K 0.6337995 0.0000000 0.0000000 0.0000000 1.2922041 0.0000000 0.0000000 -0.0000000 0.9466162 4 K 1.1276029 0.2850975 0.0000000 0.2850975 0.7984006 0.0000000 0.0000000 -0.0000000 0.9466162 5 K 0.6337995 0.0000000 0.0000000 0.0000000 1.2922041 0.0000000 0.0000000 -0.0000000 0.9466162 6 K 1.1276029 -0.2850975 0.0000000 -0.2850975 0.7984006 0.0000000 0.0000000 -0.0000000 0.9466162 7 K 1.1276029 0.2850975 0.0000000 0.2850975 0.7984006 0.0000000 0.0000000 -0.0000000 0.9466162 8 K 1.1276029 -0.2850975 0.0000000 -0.2850975 0.7984006 0.0000000 0.0000000 -0.0000000 0.9466162 9 Sb -3.0604285 0.0000000 0.0000000 -0.0000000 -3.0604285 0.0000000 0.0000000 -0.0000000 -2.5772594 10 Sb -2.3113776 -0.0000000 0.0000000 0.0000000 -3.9166469 0.0000000 0.0000000 -0.0000000 -2.0494393 11 Sb -3.5153296 0.6951020 0.0000000 0.6951020 -2.7126949 0.0000000 0.0000000 -0.0000000 -2.0494393 12 Sb -3.5153296 0.6951020 0.0000000 0.6951020 -2.7126949 0.0000000 0.0000000 -0.0000000 -2.0494393 13 Sb -3.5153296 -0.6951020 0.0000000 -0.6951020 -2.7126949 0.0000000 0.0000000 -0.0000000 -2.0494393 14 Sb -3.0604285 0.0000000 0.0000000 -0.0000000 -3.0604285 0.0000000 0.0000000 -0.0000000 -2.5772594 15 Sb -3.5153296 -0.6951020 0.0000000 -0.6951020 -2.7126949 0.0000000 0.0000000 -0.0000000 -2.0494393 16 Sb -2.3113776 -0.0000000 0.0000000 0.0000000 -3.9166469 0.0000000 0.0000000 -0.0000000 -2.0494393 17 Cs 1.1228197 -0.0510836 0.2150253 -0.0510836 1.1818060 0.1241449 0.0794252 0.0458562 1.1554244 18 Cs 1.1228197 0.0510836 -0.2150253 0.0510836 1.1818060 0.1241449 -0.0794252 0.0458562 1.1554244 19 Cs 1.2112991 -0.0000000 -0.0000000 0.0000000 1.0933266 -0.2482898 -0.0000000 -0.0917124 1.1554244 20 Cs 1.2112991 -0.0000000 0.0000000 0.0000000 1.0933266 0.2482898 0.0000000 0.0917124 1.1554244 21 Cs 1.1228197 0.0510836 -0.2150253 0.0510836 1.1818060 0.1241449 -0.0794252 0.0458562 1.1554244 22 Cs 1.1228197 -0.0510836 -0.2150253 -0.0510836 1.1818060 -0.1241449 -0.0794252 -0.0458562 1.1554244 23 Cs 1.1228197 0.0510836 0.2150253 0.0510836 1.1818060 -0.1241449 0.0794252 -0.0458562 1.1554244 24 Cs 1.1228197 -0.0510836 -0.2150253 -0.0510836 1.1818060 -0.1241449 -0.0794252 -0.0458562 1.1554244 25 Cs 1.2112991 -0.0000000 0.0000000 0.0000000 1.0933266 0.2482898 0.0000000 0.0917124 1.1554244 26 Cs 1.2112991 -0.0000000 -0.0000000 0.0000000 1.0933266 -0.2482898 -0.0000000 -0.0917124 1.1554244 27 Cs 1.1228197 -0.0510836 0.2150253 -0.0510836 1.1818060 0.1241449 0.0794252 0.0458562 1.1554244 28 Cs 1.1228197 0.0510836 0.2150253 0.0510836 1.1818060 -0.1241449 0.0794252 -0.0458562 1.1554244 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 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: 0.00000008 (yyy) 0.00000008 (yyy) 0.00000008 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000010 (zy) 0.00000010 (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 02:58:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 02:58:56]------------------------- 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): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.926781173495842 0.000000000000000 0.000000000000000 b -5.463390586747921 9.462870077840938 0.000000000000000 c 0.000000000000000 0.000000000000000 11.418925170000000 Atomic positions (fractional): 1 Al 0.66666666666667 0.33333333333333 0.25000000000000 26.982 2 Al 0.33333333333333 0.66666666666667 0.75000000000000 26.982 3 K 0.11926239878170 0.23852479756340 0.75000000000000 39.098 4 K 0.76147520243660 0.88073760121830 0.75000000000000 39.098 5 K 0.88073760121830 0.76147520243660 0.25000000000000 39.098 6 K 0.88073760121830 0.11926239878170 0.25000000000000 39.098 7 K 0.23852479756340 0.11926239878170 0.25000000000000 39.098 8 K 0.11926239878170 0.88073760121830 0.75000000000000 39.098 9 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 10 Sb 0.52624343495832 0.05248686991664 0.25000000000000 121.760 11 Sb 0.52624343495832 0.47375656504168 0.25000000000000 121.760 12 Sb 0.47375656504168 0.52624343495832 0.75000000000000 121.760 13 Sb 0.05248686991664 0.52624343495832 0.75000000000000 121.760 14 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 15 Sb 0.94751313008336 0.47375656504168 0.25000000000000 121.760 16 Sb 0.47375656504168 0.94751313008336 0.75000000000000 121.760 17 Cs 0.41802975348014 0.20901487674007 0.95718646640846 132.905 18 Cs 0.79098512325993 0.20901487674007 0.95718646640846 132.905 19 Cs 0.79098512325993 0.58197024651986 0.95718646640846 132.905 20 Cs 0.20901487674007 0.41802975348014 0.45718646640846 132.905 21 Cs 0.20901487674007 0.79098512325993 0.04281353359154 132.905 22 Cs 0.58197024651986 0.79098512325993 0.45718646640846 132.905 23 Cs 0.20901487674007 0.79098512325993 0.45718646640846 132.905 24 Cs 0.41802975348014 0.20901487674007 0.54281353359154 132.905 25 Cs 0.79098512325993 0.58197024651986 0.54281353359154 132.905 26 Cs 0.20901487674007 0.41802975348014 0.04281353359154 132.905 27 Cs 0.58197024651986 0.79098512325993 0.04281353359154 132.905 28 Cs 0.79098512325993 0.20901487674007 0.54281353359154 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 21.853562346991684 0.000000000000000 0.000000000000000 b -10.926781173495842 18.925740155681876 0.000000000000000 c 0.000000000000000 0.000000000000000 11.418925170000000 Atomic positions (fractional): 1 Al 0.33333333333333 0.16666666666667 0.25000000000000 26.982 > 1 2 Al 0.83333333333333 0.16666666666667 0.25000000000000 26.982 > 1 3 Al 0.33333333333333 0.66666666666667 0.25000000000000 26.982 > 1 4 Al 0.83333333333333 0.66666666666667 0.25000000000000 26.982 > 1 5 Al 0.16666666666667 0.33333333333333 0.75000000000000 26.982 > 5 6 Al 0.66666666666667 0.33333333333333 0.75000000000000 26.982 > 5 7 Al 0.16666666666667 0.83333333333333 0.75000000000000 26.982 > 5 8 Al 0.66666666666667 0.83333333333333 0.75000000000000 26.982 > 5 9 K 0.05963119939085 0.11926239878170 0.75000000000000 39.098 > 9 10 K 0.55963119939085 0.11926239878170 0.75000000000000 39.098 > 9 11 K 0.05963119939085 0.61926239878170 0.75000000000000 39.098 > 9 12 K 0.55963119939085 0.61926239878170 0.75000000000000 39.098 > 9 13 K 0.38073760121830 0.44036880060915 0.75000000000000 39.098 > 13 14 K 0.88073760121830 0.44036880060915 0.75000000000000 39.098 > 13 15 K 0.38073760121830 0.94036880060915 0.75000000000000 39.098 > 13 16 K 0.88073760121830 0.94036880060915 0.75000000000000 39.098 > 13 17 K 0.44036880060915 0.38073760121830 0.25000000000000 39.098 > 17 18 K 0.94036880060915 0.38073760121830 0.25000000000000 39.098 > 17 19 K 0.44036880060915 0.88073760121830 0.25000000000000 39.098 > 17 20 K 0.94036880060915 0.88073760121830 0.25000000000000 39.098 > 17 21 K 0.44036880060915 0.05963119939085 0.25000000000000 39.098 > 21 22 K 0.94036880060915 0.05963119939085 0.25000000000000 39.098 > 21 23 K 0.44036880060915 0.55963119939085 0.25000000000000 39.098 > 21 24 K 0.94036880060915 0.55963119939085 0.25000000000000 39.098 > 21 25 K 0.11926239878170 0.05963119939085 0.25000000000000 39.098 > 25 26 K 0.61926239878170 0.05963119939085 0.25000000000000 39.098 > 25 27 K 0.11926239878170 0.55963119939085 0.25000000000000 39.098 > 25 28 K 0.61926239878170 0.55963119939085 0.25000000000000 39.098 > 25 29 K 0.05963119939085 0.44036880060915 0.75000000000000 39.098 > 29 30 K 0.55963119939085 0.44036880060915 0.75000000000000 39.098 > 29 31 K 0.05963119939085 0.94036880060915 0.75000000000000 39.098 > 29 32 K 0.55963119939085 0.94036880060915 0.75000000000000 39.098 > 29 33 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 > 33 34 Sb 0.50000000000000 0.00000000000000 0.00000000000000 121.760 > 33 35 Sb 0.00000000000000 0.50000000000000 0.00000000000000 121.760 > 33 36 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 > 33 37 Sb 0.26312171747916 0.02624343495832 0.25000000000000 121.760 > 37 38 Sb 0.76312171747916 0.02624343495832 0.25000000000000 121.760 > 37 39 Sb 0.26312171747916 0.52624343495832 0.25000000000000 121.760 > 37 40 Sb 0.76312171747916 0.52624343495832 0.25000000000000 121.760 > 37 41 Sb 0.26312171747916 0.23687828252084 0.25000000000000 121.760 > 41 42 Sb 0.76312171747916 0.23687828252084 0.25000000000000 121.760 > 41 43 Sb 0.26312171747916 0.73687828252084 0.25000000000000 121.760 > 41 44 Sb 0.76312171747916 0.73687828252084 0.25000000000000 121.760 > 41 45 Sb 0.23687828252084 0.26312171747916 0.75000000000000 121.760 > 45 46 Sb 0.73687828252084 0.26312171747916 0.75000000000000 121.760 > 45 47 Sb 0.23687828252084 0.76312171747916 0.75000000000000 121.760 > 45 48 Sb 0.73687828252084 0.76312171747916 0.75000000000000 121.760 > 45 49 Sb 0.02624343495832 0.26312171747916 0.75000000000000 121.760 > 49 50 Sb 0.52624343495832 0.26312171747916 0.75000000000000 121.760 > 49 51 Sb 0.02624343495832 0.76312171747916 0.75000000000000 121.760 > 49 52 Sb 0.52624343495832 0.76312171747916 0.75000000000000 121.760 > 49 53 Sb 0.00000000000000 0.00000000000000 0.50000000000000 121.760 > 53 54 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 > 53 55 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 > 53 56 Sb 0.50000000000000 0.50000000000000 0.50000000000000 121.760 > 53 57 Sb 0.47375656504168 0.23687828252084 0.25000000000000 121.760 > 57 58 Sb 0.97375656504168 0.23687828252084 0.25000000000000 121.760 > 57 59 Sb 0.47375656504168 0.73687828252084 0.25000000000000 121.760 > 57 60 Sb 0.97375656504168 0.73687828252084 0.25000000000000 121.760 > 57 61 Sb 0.23687828252084 0.47375656504168 0.75000000000000 121.760 > 61 62 Sb 0.73687828252084 0.47375656504168 0.75000000000000 121.760 > 61 63 Sb 0.23687828252084 0.97375656504168 0.75000000000000 121.760 > 61 64 Sb 0.73687828252084 0.97375656504168 0.75000000000000 121.760 > 61 65 Cs 0.20901487674007 0.10450743837003 0.95718646640846 132.905 > 65 66 Cs 0.70901487674007 0.10450743837003 0.95718646640846 132.905 > 65 67 Cs 0.20901487674007 0.60450743837003 0.95718646640846 132.905 > 65 68 Cs 0.70901487674007 0.60450743837003 0.95718646640846 132.905 > 65 69 Cs 0.39549256162997 0.10450743837003 0.95718646640846 132.905 > 69 70 Cs 0.89549256162997 0.10450743837003 0.95718646640846 132.905 > 69 71 Cs 0.39549256162997 0.60450743837003 0.95718646640846 132.905 > 69 72 Cs 0.89549256162997 0.60450743837003 0.95718646640846 132.905 > 69 73 Cs 0.39549256162997 0.29098512325993 0.95718646640846 132.905 > 73 74 Cs 0.89549256162997 0.29098512325993 0.95718646640846 132.905 > 73 75 Cs 0.39549256162997 0.79098512325993 0.95718646640846 132.905 > 73 76 Cs 0.89549256162997 0.79098512325993 0.95718646640846 132.905 > 73 77 Cs 0.10450743837003 0.20901487674007 0.45718646640846 132.905 > 77 78 Cs 0.60450743837003 0.20901487674007 0.45718646640846 132.905 > 77 79 Cs 0.10450743837003 0.70901487674007 0.45718646640846 132.905 > 77 80 Cs 0.60450743837003 0.70901487674007 0.45718646640846 132.905 > 77 81 Cs 0.10450743837003 0.39549256162997 0.04281353359154 132.905 > 81 82 Cs 0.60450743837003 0.39549256162997 0.04281353359154 132.905 > 81 83 Cs 0.10450743837003 0.89549256162997 0.04281353359154 132.905 > 81 84 Cs 0.60450743837003 0.89549256162997 0.04281353359154 132.905 > 81 85 Cs 0.29098512325993 0.39549256162997 0.45718646640846 132.905 > 85 86 Cs 0.79098512325993 0.39549256162997 0.45718646640846 132.905 > 85 87 Cs 0.29098512325993 0.89549256162997 0.45718646640846 132.905 > 85 88 Cs 0.79098512325993 0.89549256162997 0.45718646640846 132.905 > 85 89 Cs 0.10450743837003 0.39549256162997 0.45718646640846 132.905 > 89 90 Cs 0.60450743837003 0.39549256162997 0.45718646640846 132.905 > 89 91 Cs 0.10450743837003 0.89549256162997 0.45718646640846 132.905 > 89 92 Cs 0.60450743837003 0.89549256162997 0.45718646640846 132.905 > 89 93 Cs 0.20901487674007 0.10450743837003 0.54281353359154 132.905 > 93 94 Cs 0.70901487674007 0.10450743837003 0.54281353359154 132.905 > 93 95 Cs 0.20901487674007 0.60450743837003 0.54281353359154 132.905 > 93 96 Cs 0.70901487674007 0.60450743837003 0.54281353359154 132.905 > 93 97 Cs 0.39549256162997 0.29098512325993 0.54281353359154 132.905 > 97 98 Cs 0.89549256162997 0.29098512325993 0.54281353359154 132.905 > 97 99 Cs 0.39549256162997 0.79098512325993 0.54281353359154 132.905 > 97 100 Cs 0.89549256162997 0.79098512325993 0.54281353359154 132.905 > 97 101 Cs 0.10450743837003 0.20901487674007 0.04281353359154 132.905 > 101 102 Cs 0.60450743837003 0.20901487674007 0.04281353359154 132.905 > 101 103 Cs 0.10450743837003 0.70901487674007 0.04281353359154 132.905 > 101 104 Cs 0.60450743837003 0.70901487674007 0.04281353359154 132.905 > 101 105 Cs 0.29098512325993 0.39549256162997 0.04281353359154 132.905 > 105 106 Cs 0.79098512325993 0.39549256162997 0.04281353359154 132.905 > 105 107 Cs 0.29098512325993 0.89549256162997 0.04281353359154 132.905 > 105 108 Cs 0.79098512325993 0.89549256162997 0.04281353359154 132.905 > 105 109 Cs 0.39549256162997 0.10450743837003 0.54281353359154 132.905 > 109 110 Cs 0.89549256162997 0.10450743837003 0.54281353359154 132.905 > 109 111 Cs 0.39549256162997 0.60450743837003 0.54281353359154 132.905 > 109 112 Cs 0.89549256162997 0.60450743837003 0.54281353359154 132.905 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.1821235 -0.0000000 0.0000000 0.0000000 9.1821235 0.0000000 0.0000000 0.0000000 6.0620046 -------------------------- Born effective charges -------------------------- 1 Al 2.5995829 -0.0000000 0.0000000 0.0000000 2.5995829 0.0000000 0.0000000 -0.0000000 -1.0468174 2 Al 2.5995829 -0.0000000 0.0000000 0.0000000 2.5995829 0.0000000 0.0000000 -0.0000000 -1.0468174 3 K 0.6337995 0.0000000 0.0000000 0.0000000 1.2922041 0.0000000 0.0000000 -0.0000000 0.9466162 4 K 1.1276029 0.2850975 0.0000000 0.2850975 0.7984006 0.0000000 0.0000000 -0.0000000 0.9466162 5 K 0.6337995 0.0000000 0.0000000 0.0000000 1.2922041 0.0000000 0.0000000 -0.0000000 0.9466162 6 K 1.1276029 -0.2850975 0.0000000 -0.2850975 0.7984006 0.0000000 0.0000000 -0.0000000 0.9466162 7 K 1.1276029 0.2850975 0.0000000 0.2850975 0.7984006 0.0000000 0.0000000 -0.0000000 0.9466162 8 K 1.1276029 -0.2850975 0.0000000 -0.2850975 0.7984006 0.0000000 0.0000000 -0.0000000 0.9466162 9 Sb -3.0604285 0.0000000 0.0000000 -0.0000000 -3.0604285 0.0000000 0.0000000 -0.0000000 -2.5772594 10 Sb -2.3113776 -0.0000000 0.0000000 0.0000000 -3.9166469 0.0000000 0.0000000 -0.0000000 -2.0494393 11 Sb -3.5153296 0.6951020 0.0000000 0.6951020 -2.7126949 0.0000000 0.0000000 -0.0000000 -2.0494393 12 Sb -3.5153296 0.6951020 0.0000000 0.6951020 -2.7126949 0.0000000 0.0000000 -0.0000000 -2.0494393 13 Sb -3.5153296 -0.6951020 0.0000000 -0.6951020 -2.7126949 0.0000000 0.0000000 -0.0000000 -2.0494393 14 Sb -3.0604285 0.0000000 0.0000000 -0.0000000 -3.0604285 0.0000000 0.0000000 -0.0000000 -2.5772594 15 Sb -3.5153296 -0.6951020 0.0000000 -0.6951020 -2.7126949 0.0000000 0.0000000 -0.0000000 -2.0494393 16 Sb -2.3113776 -0.0000000 0.0000000 0.0000000 -3.9166469 0.0000000 0.0000000 -0.0000000 -2.0494393 17 Cs 1.1228197 -0.0510836 0.2150253 -0.0510836 1.1818060 0.1241449 0.0794252 0.0458562 1.1554244 18 Cs 1.1228197 0.0510836 -0.2150253 0.0510836 1.1818060 0.1241449 -0.0794252 0.0458562 1.1554244 19 Cs 1.2112991 -0.0000000 -0.0000000 0.0000000 1.0933266 -0.2482898 -0.0000000 -0.0917124 1.1554244 20 Cs 1.2112991 -0.0000000 0.0000000 0.0000000 1.0933266 0.2482898 0.0000000 0.0917124 1.1554244 21 Cs 1.1228197 0.0510836 -0.2150253 0.0510836 1.1818060 0.1241449 -0.0794252 0.0458562 1.1554244 22 Cs 1.1228197 -0.0510836 -0.2150253 -0.0510836 1.1818060 -0.1241449 -0.0794252 -0.0458562 1.1554244 23 Cs 1.1228197 0.0510836 0.2150253 0.0510836 1.1818060 -0.1241449 0.0794252 -0.0458562 1.1554244 24 Cs 1.1228197 -0.0510836 -0.2150253 -0.0510836 1.1818060 -0.1241449 -0.0794252 -0.0458562 1.1554244 25 Cs 1.2112991 -0.0000000 0.0000000 0.0000000 1.0933266 0.2482898 0.0000000 0.0917124 1.1554244 26 Cs 1.2112991 -0.0000000 -0.0000000 0.0000000 1.0933266 -0.2482898 -0.0000000 -0.0917124 1.1554244 27 Cs 1.1228197 -0.0510836 0.2150253 -0.0510836 1.1818060 0.1241449 0.0794252 0.0458562 1.1554244 28 Cs 1.1228197 0.0510836 0.2150253 0.0510836 1.1818060 -0.1241449 0.0794252 -0.0458562 1.1554244 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000008 (yyy) 0.00000008 (yyy) 0.00000008 (yyy) 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: 0.39, Number of G-points: 315, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/15) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 15 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 0.770 ( 0.000 0.000 0.000) 0.000 0.814 ( 0.000 0.000 0.000) 0.000 0.857 ( 0.000 0.000 0.000) 0.000 0.857 ( 0.000 0.000 0.000) 0.000 1.042 ( 0.000 0.000 0.000) 0.000 1.042 ( 0.000 0.000 0.000) 0.000 1.079 ( 0.000 0.000 0.000) 0.000 1.079 ( 0.000 0.000 0.000) 0.000 1.102 ( 0.000 0.000 0.000) 0.000 1.102 ( 0.000 0.000 0.000) 0.000 1.198 ( 0.000 0.000 0.000) 0.000 1.249 ( 0.000 0.000 0.000) 0.000 1.249 ( 0.000 0.000 0.000) 0.000 1.255 ( 0.000 0.000 0.000) 0.000 1.255 ( 0.000 0.000 0.000) 0.000 1.305 ( 0.000 0.000 0.000) 0.000 1.305 ( 0.000 0.000 0.000) 0.000 1.308 ( 0.000 0.000 0.000) 0.000 1.337 ( 0.000 0.000 0.000) 0.000 1.403 ( 0.000 0.000 0.000) 0.000 1.403 ( 0.000 0.000 0.000) 0.000 1.407 ( 0.000 0.000 0.000) 0.000 1.407 ( 0.000 0.000 0.000) 0.000 1.435 ( 0.000 0.000 0.000) 0.000 1.435 ( 0.000 0.000 0.000) 0.000 1.487 ( 0.000 0.000 0.000) 0.000 1.497 ( 0.000 0.000 0.000) 0.000 1.497 ( 0.000 0.000 0.000) 0.000 1.525 ( 0.000 0.000 0.000) 0.000 1.527 ( 0.000 0.000 0.000) 0.000 1.554 ( 0.000 0.000 0.000) 0.000 1.575 ( 0.000 0.000 0.000) 0.000 1.575 ( 0.000 0.000 0.000) 0.000 1.578 ( 0.000 0.000 0.000) 0.000 1.578 ( 0.000 0.000 0.000) 0.000 1.716 ( 0.000 0.000 0.000) 0.000 1.735 ( 0.000 0.000 0.000) 0.000 1.750 ( 0.000 0.000 0.000) 0.000 1.750 ( 0.000 0.000 0.000) 0.000 1.800 ( 0.000 0.000 0.000) 0.000 1.813 ( 0.000 0.000 0.000) 0.000 1.815 ( 0.000 0.000 0.000) 0.000 1.815 ( 0.000 0.000 0.000) 0.000 1.860 ( 0.000 0.000 0.000) 0.000 1.922 ( 0.000 0.000 0.000) 0.000 1.922 ( 0.000 0.000 0.000) 0.000 1.940 ( 0.000 0.000 0.000) 0.000 2.001 ( 0.000 0.000 0.000) 0.000 2.001 ( 0.000 0.000 0.000) 0.000 2.046 ( 0.000 0.000 0.000) 0.000 2.210 ( 0.000 0.000 0.000) 0.000 2.210 ( 0.000 0.000 0.000) 0.000 2.467 ( 0.000 0.000 0.000) 0.000 2.501 ( 0.000 0.000 0.000) 0.000 2.501 ( 0.000 0.000 0.000) 0.000 3.044 ( 0.000 0.000 0.000) 0.000 3.087 ( 0.000 0.000 0.000) 0.000 3.180 ( 0.000 0.000 0.000) 0.000 3.180 ( 0.000 0.000 0.000) 0.000 3.227 ( 0.000 0.000 0.000) 0.000 3.227 ( 0.000 0.000 0.000) 0.000 3.289 ( 0.000 0.000 0.000) 0.000 3.289 ( 0.000 0.000 0.000) 0.000 3.348 ( 0.000 0.000 0.000) 0.000 3.348 ( 0.000 0.000 0.000) 0.000 3.355 ( 0.000 0.000 0.000) 0.000 3.355 ( 0.000 0.000 0.000) 0.000 3.366 ( 0.000 0.000 0.000) 0.000 3.366 ( 0.000 0.000 0.000) 0.000 3.596 ( 0.000 0.000 0.000) 0.000 3.639 ( 0.000 0.000 0.000) 0.000 3.776 ( 0.000 0.000 0.000) 0.000 3.834 ( 0.000 0.000 0.000) 0.000 3.879 ( 0.000 0.000 0.000) 0.000 3.927 ( 0.000 0.000 0.000) 0.000 5.068 ( 0.000 0.000 0.000) 0.000 5.089 ( 0.000 0.000 0.000) 0.000 8.742 ( 0.000 0.000 0.000) 0.000 8.742 ( 0.000 0.000 0.000) 0.000 8.882 ( 0.000 0.000 0.000) 0.000 8.882 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/15) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.297 ( 11.754 6.786 0.000) 13.572 0.316 ( 12.607 7.279 0.000) 14.557 0.541 ( 21.474 12.398 0.000) 24.796 0.816 ( 3.383 1.953 0.000) 3.906 0.852 ( 2.379 1.374 0.000) 2.748 0.869 ( 0.942 0.544 0.000) 1.088 0.903 ( 2.630 1.519 0.000) 3.037 0.987 ( -3.556 -2.053 0.000) 4.107 1.016 ( -1.363 -0.787 0.000) 1.574 1.080 ( 0.310 0.179 0.000) 0.358 1.100 ( 1.116 0.644 0.000) 1.288 1.105 ( 0.503 0.291 0.000) 0.581 1.144 ( -4.440 -2.563 0.000) 5.127 1.159 ( 4.151 2.397 0.000) 4.793 1.215 ( -2.164 -1.249 0.000) 2.498 1.230 ( -2.244 -1.296 0.000) 2.592 1.267 ( -2.297 -1.326 0.000) 2.652 1.281 ( -1.741 -1.005 0.000) 2.010 1.285 ( 2.071 1.196 0.000) 2.391 1.287 ( -1.338 -0.773 0.000) 1.545 1.290 ( 1.914 1.105 0.000) 2.211 1.352 ( 3.195 1.845 0.000) 3.689 1.399 ( -0.456 -0.263 0.000) 0.526 1.416 ( -3.055 -1.764 0.000) 3.527 1.422 ( -0.233 -0.134 0.000) 0.269 1.425 ( -1.018 -0.588 0.000) 1.176 1.446 ( 0.444 0.256 0.000) 0.512 1.462 ( 0.139 0.080 0.000) 0.160 1.472 ( -2.348 -1.355 0.000) 2.711 1.494 ( -0.373 -0.215 0.000) 0.430 1.502 ( 3.317 1.915 0.000) 3.830 1.520 ( 2.396 1.383 0.000) 2.766 1.533 ( -0.133 -0.077 0.000) 0.154 1.571 ( 0.113 0.066 0.000) 0.131 1.571 ( -0.115 -0.066 0.000) 0.133 1.585 ( 4.274 2.467 0.000) 4.935 1.633 ( 3.371 1.946 0.000) 3.892 1.698 ( -5.221 -3.014 0.000) 6.028 1.725 ( -2.141 -1.236 0.000) 2.473 1.750 ( 0.818 0.473 0.000) 0.945 1.760 ( 0.286 0.165 0.000) 0.331 1.774 ( 1.897 1.095 0.000) 2.191 1.804 ( 2.957 1.707 0.000) 3.415 1.808 ( 2.578 1.489 0.000) 2.977 1.833 ( -1.241 -0.716 0.000) 1.432 1.838 ( 1.595 0.921 0.000) 1.842 1.848 ( 1.506 0.870 0.000) 1.739 1.896 ( -4.667 -2.695 0.000) 5.389 1.922 ( -1.386 -0.800 0.000) 1.600 1.929 ( 0.506 0.292 0.000) 0.584 1.978 ( -1.286 -0.743 0.000) 1.485 2.032 ( 4.501 2.599 0.000) 5.198 2.087 ( 1.509 0.871 0.000) 1.742 2.227 ( 1.161 0.670 0.000) 1.340 2.237 ( 0.867 0.500 0.000) 1.001 2.475 ( -2.316 -1.337 0.000) 2.675 2.476 ( 1.680 0.970 0.000) 1.940 2.538 ( -3.813 -2.202 0.000) 4.403 2.923 ( -8.246 -4.761 0.000) 9.522 2.977 ( -6.949 -4.012 0.000) 8.024 3.105 ( -6.408 -3.700 0.000) 7.400 3.156 ( -0.287 -0.166 0.000) 0.332 3.194 ( -1.205 -0.696 0.000) 1.391 3.243 ( -4.469 -2.580 0.000) 5.161 3.288 ( -0.051 -0.029 0.000) 0.059 3.290 ( 0.042 0.024 0.000) 0.048 3.364 ( -0.110 -0.064 0.000) 0.127 3.365 ( -0.024 -0.014 0.000) 0.027 3.378 ( 1.969 1.137 0.000) 2.273 3.435 ( 4.915 2.838 0.000) 5.675 3.462 ( 4.823 2.785 0.000) 5.570 3.466 ( -1.375 -0.794 0.000) 1.588 3.599 ( 0.210 0.122 0.000) 0.243 3.639 ( 0.020 0.012 0.000) 0.023 3.802 ( 1.294 0.747 0.000) 1.495 3.860 ( 1.795 1.036 0.000) 2.073 3.871 ( -0.463 -0.267 0.000) 0.534 3.976 ( 3.414 1.971 0.000) 3.942 5.058 ( -0.700 -0.404 0.000) 0.809 5.073 ( -1.122 -0.648 0.000) 1.296 8.731 ( -0.675 -0.390 0.000) 0.780 8.858 ( -1.817 -1.049 0.000) 2.098 8.907 ( 1.484 0.857 0.000) 1.713 8.934 ( 0.857 0.495 0.000) 0.989 ======================= Grid point 2 (3/15) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( 8.907 5.142 0.000) 10.285 0.607 ( 10.941 6.317 0.000) 12.634 0.822 ( -6.354 -3.668 0.000) 7.337 0.831 ( -6.018 -3.474 0.000) 6.949 0.895 ( 0.832 0.480 0.000) 0.960 0.901 ( 2.602 1.502 0.000) 3.005 0.991 ( -0.665 -0.384 0.000) 0.768 1.004 ( 1.412 0.815 0.000) 1.631 1.020 ( 15.871 9.163 0.000) 18.326 1.099 ( 1.961 1.132 0.000) 2.265 1.122 ( 3.815 2.203 0.000) 4.406 1.123 ( 0.755 0.436 0.000) 0.872 1.136 ( 2.183 1.260 0.000) 2.521 1.174 ( 0.524 0.303 0.000) 0.606 1.184 ( -0.963 -0.556 0.000) 1.111 1.214 ( -2.337 -1.349 0.000) 2.699 1.238 ( -3.082 -1.779 0.000) 3.558 1.247 ( -3.750 -2.165 0.000) 4.331 1.252 ( 0.206 0.119 0.000) 0.237 1.269 ( 3.525 2.035 0.000) 4.070 1.310 ( -2.888 -1.667 0.000) 3.334 1.327 ( -5.358 -3.093 0.000) 6.187 1.348 ( 2.032 1.173 0.000) 2.346 1.394 ( -0.405 -0.234 0.000) 0.467 1.394 ( -0.013 -0.008 0.000) 0.015 1.422 ( -6.396 -3.693 0.000) 7.386 1.425 ( -1.529 -0.883 0.000) 1.765 1.449 ( -0.403 -0.233 0.000) 0.466 1.464 ( 2.675 1.544 0.000) 3.088 1.486 ( 1.523 0.879 0.000) 1.758 1.499 ( -5.883 -3.396 0.000) 6.793 1.562 ( 0.813 0.470 0.000) 0.939 1.576 ( 0.179 0.103 0.000) 0.207 1.586 ( 2.444 1.411 0.000) 2.822 1.595 ( 1.401 0.809 0.000) 1.617 1.612 ( -1.929 -1.114 0.000) 2.228 1.650 ( 0.575 0.332 0.000) 0.664 1.694 ( 3.051 1.762 0.000) 3.523 1.721 ( 3.379 1.951 0.000) 3.902 1.755 ( -1.106 -0.639 0.000) 1.277 1.775 ( 1.062 0.613 0.000) 1.227 1.800 ( -1.193 -0.689 0.000) 1.377 1.813 ( -0.369 -0.213 0.000) 0.426 1.819 ( 1.307 0.755 0.000) 1.510 1.856 ( -0.614 -0.355 0.000) 0.709 1.857 ( 1.131 0.653 0.000) 1.306 1.872 ( 0.539 0.311 0.000) 0.623 1.882 ( -1.457 -0.841 0.000) 1.683 1.912 ( 2.085 1.204 0.000) 2.408 1.942 ( 0.401 0.231 0.000) 0.463 1.977 ( 1.277 0.737 0.000) 1.475 2.105 ( 1.444 0.834 0.000) 1.667 2.157 ( 4.299 2.482 0.000) 4.964 2.227 ( -0.866 -0.500 0.000) 1.000 2.270 ( 2.796 1.614 0.000) 3.229 2.377 ( -5.296 -3.058 0.000) 6.115 2.404 ( -5.618 -3.243 0.000) 6.487 2.571 ( 3.951 2.281 0.000) 4.563 2.739 ( -5.122 -2.957 0.000) 5.915 2.843 ( -3.010 -1.738 0.000) 3.475 2.962 ( -4.373 -2.525 0.000) 5.050 3.138 ( -2.847 -1.644 0.000) 3.287 3.157 ( 0.234 0.135 0.000) 0.270 3.174 ( -0.515 -0.297 0.000) 0.594 3.287 ( -0.028 -0.016 0.000) 0.032 3.291 ( 0.024 0.014 0.000) 0.028 3.361 ( -0.070 -0.040 0.000) 0.080 3.365 ( -0.016 -0.009 0.000) 0.018 3.409 ( 0.629 0.363 0.000) 0.726 3.439 ( -0.733 -0.423 0.000) 0.846 3.521 ( 1.876 1.083 0.000) 2.166 3.545 ( 1.796 1.037 0.000) 2.074 3.605 ( 0.188 0.109 0.000) 0.217 3.640 ( 0.010 0.006 0.000) 0.012 3.825 ( 0.576 0.333 0.000) 0.666 3.858 ( -0.406 -0.234 0.000) 0.468 3.903 ( 1.127 0.651 0.000) 1.302 4.049 ( 1.837 1.060 0.000) 2.121 5.043 ( -0.361 -0.209 0.000) 0.417 5.047 ( -0.758 -0.437 0.000) 0.875 8.721 ( -0.050 -0.029 0.000) 0.058 8.811 ( -1.497 -0.864 0.000) 1.729 8.928 ( 0.350 0.202 0.000) 0.404 8.964 ( 1.017 0.587 0.000) 1.175 ======================= Grid point 6 (4/15) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( 5.945 10.297 0.000) 11.890 0.553 ( 7.311 12.663 0.000) 14.622 0.877 ( -0.045 -0.078 0.000) 0.090 0.889 ( 2.172 3.763 0.000) 4.345 0.889 ( 10.059 17.424 0.000) 20.119 0.900 ( 1.107 1.918 0.000) 2.215 0.915 ( -2.092 -3.623 0.000) 4.183 0.915 ( -1.327 -2.299 0.000) 2.655 1.032 ( 2.575 4.460 0.000) 5.150 1.077 ( -2.411 -4.175 0.000) 4.821 1.104 ( -0.102 -0.176 0.000) 0.203 1.111 ( 1.050 1.818 0.000) 2.099 1.132 ( 1.076 1.864 0.000) 2.152 1.138 ( -1.596 -2.764 0.000) 3.192 1.208 ( 1.502 2.601 0.000) 3.003 1.237 ( -0.444 -0.769 0.000) 0.888 1.241 ( -1.686 -2.919 0.000) 3.371 1.251 ( -0.550 -0.953 0.000) 1.100 1.258 ( -1.016 -1.761 0.000) 2.033 1.270 ( 0.818 1.416 0.000) 1.635 1.325 ( 0.422 0.731 0.000) 0.844 1.348 ( -1.784 -3.090 0.000) 3.568 1.366 ( 0.125 0.216 0.000) 0.249 1.377 ( -1.991 -3.448 0.000) 3.981 1.406 ( -0.022 -0.037 0.000) 0.043 1.430 ( -0.066 -0.114 0.000) 0.131 1.442 ( -1.107 -1.917 0.000) 2.213 1.448 ( -0.035 -0.060 0.000) 0.070 1.499 ( -0.072 -0.125 0.000) 0.145 1.501 ( 0.236 0.409 0.000) 0.472 1.509 ( -1.196 -2.072 0.000) 2.393 1.548 ( 1.659 2.873 0.000) 3.318 1.560 ( 1.132 1.962 0.000) 2.265 1.572 ( -1.316 -2.279 0.000) 2.631 1.580 ( 2.492 4.317 0.000) 4.985 1.622 ( -1.769 -3.065 0.000) 3.539 1.670 ( 0.881 1.527 0.000) 1.763 1.672 ( 2.080 3.604 0.000) 4.161 1.733 ( 0.313 0.541 0.000) 0.625 1.757 ( 0.392 0.679 0.000) 0.784 1.759 ( -3.840 -6.651 0.000) 7.680 1.785 ( -0.434 -0.751 0.000) 0.868 1.787 ( 0.111 0.192 0.000) 0.222 1.808 ( -0.802 -1.388 0.000) 1.603 1.818 ( 0.795 1.378 0.000) 1.591 1.830 ( 0.495 0.857 0.000) 0.990 1.860 ( 1.388 2.405 0.000) 2.777 1.892 ( -1.051 -1.821 0.000) 2.102 1.927 ( 2.204 3.818 0.000) 4.409 1.967 ( 1.537 2.662 0.000) 3.074 2.021 ( 2.179 3.773 0.000) 4.357 2.081 ( 0.777 1.346 0.000) 1.554 2.112 ( 1.258 2.179 0.000) 2.516 2.210 ( -0.860 -1.490 0.000) 1.720 2.272 ( 1.196 2.072 0.000) 2.393 2.424 ( -4.117 -7.130 0.000) 8.233 2.441 ( -1.423 -2.464 0.000) 2.845 2.528 ( 1.637 2.835 0.000) 3.274 2.795 ( -2.769 -4.796 0.000) 5.538 2.899 ( -2.013 -3.486 0.000) 4.025 3.039 ( -2.826 -4.895 0.000) 5.653 3.063 ( -2.426 -4.201 0.000) 4.851 3.086 ( -1.711 -2.963 0.000) 3.421 3.215 ( -2.594 -4.492 0.000) 5.187 3.288 ( -0.004 -0.008 0.000) 0.009 3.290 ( 0.002 0.004 0.000) 0.004 3.362 ( -0.043 -0.074 0.000) 0.086 3.364 ( -0.036 -0.062 0.000) 0.072 3.436 ( 1.289 2.232 0.000) 2.577 3.470 ( 0.748 1.295 0.000) 1.496 3.499 ( 1.531 2.652 0.000) 3.063 3.521 ( 1.635 2.831 0.000) 3.269 3.604 ( 0.163 0.283 0.000) 0.327 3.640 ( 0.008 0.014 0.000) 0.016 3.821 ( 0.525 0.909 0.000) 1.049 3.861 ( -0.326 -0.564 0.000) 0.651 3.893 ( 0.877 1.518 0.000) 1.753 4.033 ( 1.549 2.682 0.000) 3.097 5.045 ( -0.369 -0.639 0.000) 0.738 5.053 ( -0.608 -1.053 0.000) 1.216 8.741 ( 0.800 1.385 0.000) 1.600 8.837 ( -0.436 -0.754 0.000) 0.871 8.922 ( -0.040 -0.069 0.000) 0.079 8.926 ( -0.425 -0.737 0.000) 0.851 ======================= Grid point 7 (5/15) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( -1.471 2.547 0.000) 2.941 0.777 ( -2.573 4.457 0.000) 5.147 0.792 ( -1.192 2.065 0.000) 2.385 0.831 ( -3.825 6.625 0.000) 7.650 0.885 ( 1.171 -2.028 0.000) 2.342 0.901 ( 2.242 -3.883 0.000) 4.484 0.961 ( -2.225 3.853 0.000) 4.449 1.038 ( 4.333 -7.505 0.000) 8.666 1.077 ( -0.209 0.362 0.000) 0.418 1.106 ( 0.499 -0.864 0.000) 0.998 1.108 ( 0.263 -0.456 0.000) 0.526 1.114 ( 0.651 -1.127 0.000) 1.301 1.151 ( 0.381 -0.660 0.000) 0.762 1.191 ( -0.236 0.409 0.000) 0.472 1.212 ( 0.304 -0.527 0.000) 0.608 1.219 ( -0.779 1.349 0.000) 1.557 1.235 ( -2.711 4.695 0.000) 5.421 1.256 ( 0.764 -1.324 0.000) 1.529 1.282 ( -1.843 3.192 0.000) 3.686 1.284 ( -0.810 1.404 0.000) 1.621 1.302 ( -0.450 0.779 0.000) 0.900 1.314 ( -0.223 0.387 0.000) 0.446 1.316 ( -0.611 1.057 0.000) 1.221 1.357 ( 0.710 -1.231 0.000) 1.421 1.399 ( 0.370 -0.641 0.000) 0.740 1.410 ( -0.900 1.559 0.000) 1.800 1.418 ( 0.080 -0.138 0.000) 0.159 1.432 ( -0.639 1.107 0.000) 1.278 1.484 ( 2.272 -3.936 0.000) 4.545 1.488 ( -0.273 0.473 0.000) 0.546 1.504 ( 2.798 -4.847 0.000) 5.597 1.532 ( -1.623 2.812 0.000) 3.247 1.546 ( -1.487 2.576 0.000) 2.975 1.579 ( -1.099 1.904 0.000) 2.198 1.591 ( 0.610 -1.056 0.000) 1.219 1.638 ( 4.585 -7.941 0.000) 9.169 1.684 ( -0.463 0.802 0.000) 0.927 1.692 ( -2.514 4.354 0.000) 5.028 1.720 ( -0.053 0.091 0.000) 0.105 1.741 ( 2.464 -4.268 0.000) 4.928 1.771 ( 1.597 -2.766 0.000) 3.194 1.775 ( 0.444 -0.768 0.000) 0.887 1.784 ( 0.131 -0.226 0.000) 0.261 1.791 ( 1.354 -2.345 0.000) 2.707 1.829 ( -2.317 4.013 0.000) 4.634 1.865 ( 0.315 -0.546 0.000) 0.631 1.869 ( 0.024 -0.041 0.000) 0.048 1.887 ( -0.626 1.084 0.000) 1.252 1.970 ( -1.036 1.795 0.000) 2.073 2.003 ( -2.314 4.009 0.000) 4.629 2.076 ( -2.982 5.165 0.000) 5.964 2.091 ( 1.198 -2.075 0.000) 2.396 2.171 ( 1.012 -1.753 0.000) 2.024 2.194 ( 0.907 -1.570 0.000) 1.813 2.272 ( 1.531 -2.652 0.000) 3.062 2.346 ( -1.408 2.439 0.000) 2.817 2.389 ( -0.375 0.650 0.000) 0.750 2.541 ( 1.837 -3.181 0.000) 3.673 2.786 ( -3.187 5.520 0.000) 6.374 2.852 ( -1.265 2.192 0.000) 2.531 2.934 ( 0.289 -0.500 0.000) 0.578 3.015 ( 4.312 -7.468 0.000) 8.624 3.093 ( 1.596 -2.765 0.000) 3.192 3.137 ( 1.752 -3.035 0.000) 3.504 3.288 ( -0.040 0.069 0.000) 0.080 3.290 ( 0.039 -0.067 0.000) 0.078 3.361 ( -0.026 0.045 0.000) 0.052 3.363 ( 0.050 -0.087 0.000) 0.100 3.459 ( -1.418 2.457 0.000) 2.837 3.476 ( -1.023 1.771 0.000) 2.045 3.537 ( -0.439 0.760 0.000) 0.878 3.556 ( 0.056 -0.096 0.000) 0.111 3.607 ( -0.055 0.095 0.000) 0.109 3.640 ( 0.001 -0.001 0.000) 0.001 3.835 ( -0.307 0.532 0.000) 0.615 3.851 ( 0.231 -0.401 0.000) 0.463 3.911 ( -0.046 0.080 0.000) 0.093 4.065 ( -0.207 0.359 0.000) 0.414 5.038 ( 0.112 -0.194 0.000) 0.224 5.039 ( 0.117 -0.203 0.000) 0.234 8.768 ( -2.065 3.577 0.000) 4.130 8.826 ( -1.125 1.949 0.000) 2.250 8.904 ( 1.123 -1.945 0.000) 2.246 8.926 ( 2.042 -3.538 0.000) 4.085 ======================= Grid point 31 (6/15) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 10 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.285 ( 0.000 0.000 12.753) 12.753 0.285 ( 0.000 0.000 12.753) 12.753 0.561 ( 0.000 -0.000 24.767) 24.767 0.764 ( 0.000 0.000 -7.728) 7.728 0.764 ( 0.000 0.000 -7.728) 7.728 0.777 ( 0.000 0.000 0.579) 0.579 0.808 ( 0.000 0.000 -0.552) 0.552 1.078 ( 0.000 -0.000 2.679) 2.679 1.078 ( -0.000 0.000 2.679) 2.679 1.080 ( 0.000 -0.000 0.490) 0.490 1.080 ( 0.000 -0.000 0.490) 0.490 1.134 ( 0.000 0.000 2.323) 2.323 1.134 ( -0.000 -0.000 2.323) 2.323 1.217 ( 0.000 0.000 1.637) 1.637 1.249 ( 0.000 -0.000 -0.284) 0.284 1.249 ( -0.000 0.000 -0.284) 0.284 1.256 ( 0.000 0.000 -0.503) 0.503 1.256 ( 0.000 0.000 -0.503) 0.503 1.287 ( 0.000 -0.000 -1.325) 1.325 1.287 ( 0.000 0.000 -1.325) 1.325 1.314 ( 0.000 0.000 -1.901) 1.901 1.328 ( 0.000 -0.000 1.470) 1.470 1.377 ( 0.000 -0.000 -1.107) 1.107 1.377 ( 0.000 -0.000 -1.107) 1.107 1.401 ( 0.000 0.000 -2.279) 2.279 1.401 ( -0.000 -0.000 -2.279) 2.279 1.455 ( 0.000 -0.000 3.264) 3.264 1.455 ( 0.000 -0.000 3.264) 3.264 1.492 ( 0.000 -0.000 -3.828) 3.828 1.493 ( 0.000 -0.000 -15.637) 15.637 1.521 ( 0.000 0.000 1.390) 1.390 1.521 ( -0.000 0.000 1.390) 1.390 1.527 ( 0.000 -0.000 0.155) 0.155 1.529 ( -0.000 0.000 0.139) 0.139 1.568 ( -0.000 -0.000 -0.477) 0.477 1.568 ( 0.000 -0.000 -0.477) 0.477 1.581 ( 0.000 0.000 -0.002) 0.002 1.581 ( 0.000 0.000 -0.002) 0.002 1.643 ( -0.000 -0.000 4.104) 4.104 1.748 ( 0.000 0.000 -0.916) 0.916 1.748 ( 0.000 -0.000 -0.320) 0.320 1.748 ( -0.000 -0.000 -0.320) 0.320 1.767 ( 0.000 -0.000 -2.782) 2.782 1.767 ( -0.000 0.000 -2.782) 2.782 1.802 ( 0.000 0.000 3.273) 3.273 1.833 ( 0.000 0.000 1.584) 1.584 1.952 ( -0.000 -0.000 1.396) 1.396 1.952 ( 0.000 0.000 1.396) 1.396 1.989 ( 0.000 -0.000 -0.882) 0.882 1.989 ( 0.000 0.000 -0.882) 0.882 2.012 ( 0.000 0.000 5.227) 5.227 2.032 ( 0.000 0.000 -0.886) 0.886 2.260 ( 0.000 0.000 4.216) 4.216 2.260 ( 0.000 0.000 4.216) 4.216 2.381 ( 0.000 0.000 -1.213) 1.213 2.409 ( 0.000 -0.000 -4.221) 4.221 2.464 ( 0.000 -0.000 -3.205) 3.205 2.464 ( 0.000 0.000 -3.205) 3.205 3.051 ( -0.000 0.000 0.557) 0.557 3.081 ( 0.000 0.000 -0.534) 0.534 3.182 ( -0.000 0.000 0.279) 0.279 3.182 ( 0.000 0.000 0.279) 0.279 3.217 ( 0.000 -0.000 -0.859) 0.859 3.217 ( -0.000 0.000 -0.859) 0.859 3.308 ( 0.000 0.000 1.471) 1.471 3.308 ( -0.000 0.000 1.471) 1.471 3.346 ( 0.000 0.000 -0.082) 0.082 3.346 ( 0.000 0.000 -0.082) 0.082 3.352 ( 0.000 0.000 -0.204) 0.204 3.352 ( 0.000 0.000 -0.204) 0.204 3.361 ( 0.000 -0.000 -0.465) 0.465 3.361 ( 0.000 -0.000 -0.465) 0.465 3.632 ( -0.000 -0.000 2.919) 2.919 3.774 ( -0.000 0.000 -1.625) 1.625 3.795 ( 0.000 -0.000 0.023) 0.023 3.837 ( 0.000 0.000 -0.191) 0.191 3.880 ( 0.000 0.000 0.438) 0.438 3.922 ( 0.000 0.000 -0.534) 0.534 5.092 ( 0.000 0.000 0.270) 0.270 5.107 ( 0.000 0.000 -0.235) 0.235 8.763 ( -0.000 0.000 1.770) 1.770 8.763 ( -0.000 0.000 1.770) 1.770 8.862 ( 0.000 0.000 -1.779) 1.779 8.862 ( 0.000 -0.000 -1.779) 1.779 ======================= Grid point 32 (7/15) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.414 ( 8.689 5.017 7.737) 12.670 0.452 ( 9.540 5.508 9.167) 14.332 0.728 ( 12.311 7.108 15.628) 21.126 0.784 ( 1.857 1.072 -6.177) 6.539 0.825 ( 3.333 1.924 -0.031) 3.849 0.829 ( 4.839 2.794 -6.515) 8.583 0.846 ( 2.519 1.454 -0.511) 2.953 1.018 ( -3.347 -1.933 3.054) 4.926 1.035 ( -1.654 -0.955 1.736) 2.580 1.106 ( 0.009 0.005 0.100) 0.100 1.110 ( 0.652 0.377 2.125) 2.255 1.135 ( 0.621 0.358 2.459) 2.561 1.165 ( -3.924 -2.266 1.523) 4.781 1.177 ( 2.903 1.676 0.948) 3.484 1.210 ( -2.212 -1.277 -0.342) 2.577 1.223 ( -1.868 -1.079 -0.626) 2.246 1.251 ( -0.616 -0.356 -2.483) 2.583 1.261 ( -1.153 -0.666 -0.757) 1.532 1.261 ( -1.319 -0.761 -2.023) 2.532 1.298 ( -1.976 -1.141 1.207) 2.581 1.302 ( 2.476 1.430 0.640) 2.930 1.338 ( 0.486 0.281 -0.577) 0.805 1.386 ( -1.166 -0.673 -2.977) 3.267 1.386 ( -0.478 -0.276 -1.195) 1.317 1.399 ( 1.056 0.609 -1.285) 1.771 1.423 ( 2.762 1.595 -1.344) 3.461 1.440 ( -1.850 -1.068 -3.782) 4.344 1.456 ( -2.574 -1.486 1.634) 3.392 1.470 ( -1.774 -1.024 0.715) 2.169 1.478 ( -0.534 -0.308 -4.848) 4.887 1.514 ( 1.971 1.138 0.632) 2.363 1.522 ( 2.235 1.290 0.502) 2.629 1.567 ( 0.791 0.457 -0.161) 0.928 1.570 ( 1.907 1.101 -1.813) 2.852 1.597 ( 1.214 0.701 0.000) 1.402 1.599 ( 3.297 1.903 0.653) 3.862 1.603 ( 0.668 0.386 5.279) 5.335 1.623 ( 3.503 2.023 -0.686) 4.103 1.687 ( 1.813 1.046 -2.187) 3.027 1.738 ( 0.682 0.393 -1.159) 1.401 1.751 ( -2.974 -1.717 0.972) 3.570 1.774 ( 2.091 1.207 -0.167) 2.420 1.790 ( -0.376 -0.217 0.580) 0.724 1.794 ( 2.610 1.507 -1.075) 3.200 1.807 ( 2.891 1.669 -1.518) 3.667 1.821 ( 1.933 1.116 -0.894) 2.404 1.902 ( -3.862 -2.230 1.248) 4.631 1.950 ( -2.897 -1.673 4.442) 5.561 1.951 ( 0.123 0.071 1.191) 1.199 1.984 ( -0.381 -0.220 0.167) 0.471 2.015 ( 1.786 1.031 -0.705) 2.179 2.069 ( 0.485 0.280 -0.707) 0.902 2.123 ( -5.675 -3.277 7.849) 10.225 2.262 ( 0.164 0.094 3.252) 3.258 2.281 ( -1.326 -0.765 3.384) 3.714 2.413 ( 2.488 1.436 -4.646) 5.463 2.441 ( -2.061 -1.190 -2.982) 3.815 2.501 ( -2.240 -1.293 -3.182) 4.101 2.931 ( -8.124 -4.690 0.684) 9.406 2.969 ( -7.227 -4.172 -0.694) 8.374 3.104 ( -5.833 -3.367 0.118) 6.736 3.156 ( -0.379 -0.219 0.147) 0.462 3.180 ( -3.029 -1.749 -3.756) 5.132 3.183 ( -1.039 -0.600 -0.812) 1.449 3.307 ( -0.046 -0.026 1.337) 1.338 3.308 ( -0.011 -0.007 1.387) 1.387 3.358 ( -0.091 -0.053 -0.554) 0.564 3.358 ( 0.054 0.031 -0.644) 0.647 3.382 ( 1.756 1.014 0.326) 2.054 3.419 ( 1.681 0.971 -1.785) 2.637 3.438 ( 4.915 2.837 0.305) 5.683 3.457 ( 4.833 2.791 -0.373) 5.594 3.635 ( 0.021 0.012 2.866) 2.866 3.706 ( -3.717 -2.146 2.149) 4.800 3.810 ( 1.041 0.601 0.729) 1.406 3.856 ( 0.637 0.368 -0.793) 1.081 3.877 ( 0.737 0.426 0.861) 1.210 3.944 ( 3.220 1.859 -2.130) 4.285 5.072 ( -1.487 -0.859 0.663) 1.841 5.076 ( -1.177 -0.680 0.165) 1.369 8.750 ( -0.848 -0.490 1.597) 1.873 8.839 ( -1.656 -0.956 -1.617) 2.504 8.876 ( 3.730 2.154 -2.075) 4.781 8.896 ( 2.500 1.443 -1.421) 3.218 ======================= Grid point 33 (8/15) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.643 ( 9.286 5.361 3.206) 11.191 0.673 ( 8.004 4.621 8.429) 12.509 0.821 ( -2.842 -1.641 -1.470) 3.596 0.866 ( 0.880 0.508 -1.736) 2.012 0.872 ( -4.631 -2.673 3.950) 6.648 0.894 ( 0.998 0.576 -0.639) 1.317 0.993 ( 5.117 2.954 -2.064) 6.259 1.019 ( -0.034 -0.020 2.123) 2.124 1.058 ( 9.187 5.304 3.000) 11.024 1.096 ( 0.190 0.110 -1.392) 1.409 1.111 ( 0.826 0.477 0.647) 1.153 1.116 ( 0.505 0.291 0.726) 0.931 1.162 ( -0.091 -0.053 -1.972) 1.975 1.165 ( 1.960 1.132 1.980) 3.007 1.193 ( -0.402 -0.232 0.534) 0.708 1.212 ( -0.714 -0.412 0.291) 0.874 1.224 ( -1.107 -0.639 -3.051) 3.308 1.229 ( -1.579 -0.911 -0.927) 2.045 1.253 ( -1.204 -0.695 -0.411) 1.450 1.256 ( -4.386 -2.533 0.722) 5.116 1.288 ( -3.209 -1.853 -1.847) 4.140 1.299 ( 3.952 2.282 0.227) 4.569 1.358 ( -0.643 -0.371 -0.831) 1.114 1.370 ( -3.900 -2.252 -3.107) 5.471 1.382 ( -0.094 -0.054 0.328) 0.345 1.413 ( 0.099 0.057 0.920) 0.927 1.426 ( -0.094 -0.054 -1.187) 1.192 1.433 ( -2.266 -1.308 -0.455) 2.655 1.466 ( -3.883 -2.242 -1.925) 4.879 1.472 ( 0.994 0.574 -0.377) 1.208 1.527 ( 2.142 1.236 1.866) 3.098 1.571 ( 0.937 0.541 -0.296) 1.121 1.585 ( 1.210 0.699 -0.239) 1.418 1.599 ( -1.034 -0.597 1.302) 1.766 1.621 ( 1.136 0.656 1.835) 2.256 1.640 ( 1.323 0.764 3.885) 4.174 1.656 ( -1.268 -0.732 0.766) 1.653 1.704 ( 3.425 1.978 0.647) 4.008 1.713 ( 0.976 0.563 -1.657) 2.004 1.719 ( 3.704 2.138 -0.190) 4.281 1.749 ( -1.579 -0.912 -1.028) 2.094 1.810 ( 1.606 0.927 0.403) 1.898 1.826 ( 1.553 0.896 0.426) 1.843 1.847 ( 1.064 0.615 -0.051) 1.230 1.858 ( -1.239 -0.715 -0.229) 1.449 1.862 ( 0.940 0.542 -0.053) 1.086 1.871 ( 1.437 0.830 -1.190) 2.042 1.881 ( -1.460 -0.843 0.922) 1.921 1.962 ( 0.465 0.268 1.294) 1.401 1.969 ( -2.223 -1.283 5.612) 6.171 1.983 ( 0.802 0.463 0.469) 1.038 2.106 ( 2.572 1.485 0.059) 2.970 2.152 ( 3.109 1.795 -0.604) 3.641 2.210 ( -2.762 -1.595 -1.360) 3.467 2.276 ( 1.421 0.820 0.716) 1.790 2.357 ( -4.511 -2.604 -1.810) 5.514 2.403 ( -4.109 -2.372 0.130) 4.746 2.514 ( 3.368 1.945 -4.453) 5.913 2.752 ( -4.883 -2.819 1.155) 5.756 2.825 ( -3.383 -1.953 -1.514) 4.189 2.974 ( -3.796 -2.191 1.282) 4.566 3.097 ( -2.482 -1.433 -3.232) 4.319 3.155 ( 0.124 0.071 -0.062) 0.156 3.168 ( -0.357 -0.206 -0.486) 0.637 3.306 ( 0.005 0.003 1.447) 1.447 3.307 ( -0.003 -0.002 1.318) 1.318 3.356 ( -0.063 -0.037 -0.527) 0.532 3.359 ( 0.006 0.004 -0.571) 0.571 3.408 ( 0.527 0.304 0.033) 0.609 3.427 ( -0.277 -0.160 -0.798) 0.860 3.525 ( 1.870 1.080 0.278) 2.177 3.541 ( 1.810 1.045 -0.328) 2.115 3.632 ( -0.125 -0.072 1.970) 1.975 3.657 ( -0.705 -0.407 1.078) 1.351 3.827 ( 0.390 0.225 0.202) 0.494 3.851 ( -0.309 -0.179 -0.611) 0.708 3.917 ( 1.282 0.740 1.300) 1.970 4.019 ( 1.928 1.113 -2.409) 3.280 5.046 ( -0.533 -0.308 0.249) 0.664 5.049 ( -0.740 -0.427 0.111) 0.862 8.734 ( -0.266 -0.154 1.112) 1.154 8.797 ( -1.290 -0.745 -1.154) 1.884 8.923 ( 0.843 0.487 -0.227) 0.999 8.950 ( 1.280 0.739 -1.101) 1.843 ======================= Grid point 37 (9/15) ======================= q-point: ( 0.20 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( 6.099 10.563 3.959) 12.824 0.613 ( 5.008 8.673 8.265) 12.985 0.835 ( 1.860 3.221 -4.331) 5.709 0.886 ( 1.708 2.958 0.197) 3.421 0.887 ( 0.931 1.612 -0.796) 2.025 0.920 ( 2.015 3.490 -2.317) 4.649 0.932 ( 2.021 3.501 4.752) 6.239 0.989 ( 2.677 4.636 5.497) 7.673 1.012 ( 0.823 1.426 0.855) 1.855 1.093 ( -1.743 -3.019 1.476) 3.786 1.105 ( -0.909 -1.574 -0.285) 1.839 1.112 ( 0.528 0.915 -0.143) 1.067 1.135 ( -1.393 -2.413 -0.013) 2.786 1.163 ( 0.539 0.934 2.811) 3.011 1.214 ( -0.873 -1.512 -2.322) 2.906 1.228 ( -0.315 -0.545 -1.991) 2.088 1.229 ( 1.105 1.913 0.754) 2.335 1.240 ( -1.329 -2.301 -3.047) 4.043 1.256 ( 0.672 1.165 -0.256) 1.369 1.260 ( -0.653 -1.131 0.144) 1.314 1.277 ( -1.306 -2.262 0.580) 2.676 1.329 ( -1.045 -1.809 -1.881) 2.811 1.374 ( -1.704 -2.951 -0.693) 3.477 1.375 ( -1.376 -2.383 0.724) 2.845 1.395 ( -0.345 -0.598 -2.344) 2.444 1.417 ( 0.109 0.188 -1.286) 1.305 1.440 ( 0.937 1.623 -0.057) 1.875 1.443 ( 0.620 1.073 0.013) 1.239 1.491 ( 0.166 0.288 -0.379) 0.504 1.497 ( -0.013 -0.022 -1.140) 1.140 1.513 ( -0.334 -0.578 0.192) 0.695 1.532 ( 1.540 2.668 -0.849) 3.196 1.581 ( -1.218 -2.109 0.502) 2.487 1.594 ( 1.557 2.696 0.820) 3.219 1.602 ( 0.099 0.171 2.832) 2.839 1.638 ( 1.867 3.233 -1.825) 4.155 1.653 ( -0.698 -1.209 2.746) 3.081 1.675 ( 1.993 3.451 0.379) 4.003 1.712 ( 0.437 0.757 -0.047) 0.876 1.742 ( -1.136 -1.967 -0.571) 2.342 1.747 ( 1.108 1.920 -1.295) 2.568 1.772 ( 0.588 1.018 -0.920) 1.493 1.793 ( -0.285 -0.493 0.487) 0.749 1.815 ( -0.844 -1.462 -0.449) 1.747 1.815 ( -0.352 -0.610 1.871) 1.999 1.859 ( 1.579 2.735 -0.095) 3.159 1.890 ( -1.552 -2.688 2.489) 3.978 1.895 ( 2.260 3.914 -1.339) 4.713 1.978 ( -0.797 -1.380 3.533) 3.876 2.007 ( -0.001 -0.001 3.240) 3.240 2.018 ( 2.050 3.551 -0.117) 4.102 2.072 ( 1.364 2.363 -0.941) 2.887 2.120 ( 1.114 1.929 1.035) 2.456 2.218 ( -2.171 -3.761 0.237) 4.349 2.282 ( 0.561 0.972 1.360) 1.764 2.412 ( -1.223 -2.119 -2.570) 3.549 2.414 ( -3.374 -5.845 -0.787) 6.795 2.471 ( 1.538 2.664 -4.306) 5.292 2.809 ( -2.627 -4.550 1.275) 5.406 2.884 ( -2.056 -3.561 -1.318) 4.317 3.038 ( -2.755 -4.771 -0.029) 5.509 3.054 ( -2.467 -4.273 -0.697) 4.983 3.087 ( -1.770 -3.066 0.321) 3.555 3.170 ( -2.022 -3.502 -3.104) 5.098 3.306 ( 0.000 0.000 1.276) 1.276 3.308 ( -0.040 -0.070 1.404) 1.407 3.356 ( -0.034 -0.059 -0.581) 0.585 3.359 ( -0.026 -0.046 -0.558) 0.560 3.439 ( 1.259 2.181 0.294) 2.536 3.462 ( 0.950 1.645 -0.614) 1.996 3.501 ( 1.710 2.961 0.193) 3.425 3.516 ( 1.674 2.899 -0.361) 3.367 3.633 ( -0.107 -0.186 2.159) 2.170 3.663 ( -0.737 -1.276 1.364) 2.007 3.824 ( 0.348 0.603 0.288) 0.754 3.853 ( -0.258 -0.447 -0.697) 0.868 3.906 ( 1.001 1.734 1.217) 2.343 4.003 ( 1.628 2.819 -2.408) 4.050 5.050 ( -0.519 -0.899 0.334) 1.090 5.054 ( -0.615 -1.065 0.105) 1.234 8.755 ( 0.596 1.033 1.188) 1.683 8.823 ( -0.278 -0.482 -1.251) 1.369 8.909 ( 0.204 0.353 -0.981) 1.062 8.913 ( 0.126 0.218 -0.713) 0.756 ======================= Grid point 38 (10/15) ======================= q-point: ( 0.40 0.20 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.756 ( -1.248 2.162 6.962) 7.396 0.792 ( -2.006 3.475 1.384) 4.244 0.829 ( -2.774 4.805 1.317) 5.702 0.844 ( -0.980 1.697 4.321) 4.744 0.884 ( -0.082 0.142 -0.388) 0.421 0.937 ( -2.256 3.907 -2.121) 4.986 0.959 ( 1.727 -2.991 4.151) 5.400 1.041 ( 3.270 -5.663 0.183) 6.542 1.074 ( 2.148 -3.721 -0.957) 4.402 1.095 ( 0.046 -0.079 -0.946) 0.950 1.100 ( -1.863 3.227 -1.102) 3.886 1.113 ( 0.991 -1.717 0.212) 1.994 1.128 ( -0.028 0.049 -4.381) 4.381 1.185 ( 0.920 -1.594 1.012) 2.100 1.200 ( -0.208 0.360 -0.182) 0.454 1.214 ( -0.976 1.691 -0.429) 1.999 1.237 ( 0.516 -0.894 -2.064) 2.308 1.240 ( -0.711 1.231 0.229) 1.440 1.244 ( -0.770 1.333 -1.611) 2.228 1.266 ( -1.100 1.906 -1.038) 2.433 1.269 ( -1.041 1.803 -1.797) 2.750 1.301 ( 0.351 -0.608 -0.306) 0.766 1.340 ( 1.539 -2.665 -0.263) 3.088 1.342 ( 0.889 -1.539 0.243) 1.794 1.372 ( -0.589 1.020 -0.950) 1.514 1.402 ( -0.837 1.450 -0.597) 1.778 1.448 ( -1.361 2.358 0.860) 2.855 1.466 ( -0.474 0.820 0.309) 0.996 1.471 ( -1.540 2.667 1.026) 3.246 1.503 ( 1.670 -2.892 1.118) 3.522 1.514 ( 1.599 -2.770 0.917) 3.327 1.539 ( -2.152 3.727 0.089) 4.304 1.578 ( 0.194 -0.336 2.988) 3.013 1.589 ( -1.085 1.879 0.685) 2.275 1.623 ( 0.978 -1.695 2.314) 3.030 1.645 ( 3.192 -5.529 0.024) 6.385 1.682 ( -0.091 0.157 -0.336) 0.382 1.692 ( -0.730 1.264 -0.449) 1.527 1.714 ( -0.081 0.140 0.064) 0.174 1.729 ( -0.340 0.590 -0.269) 0.732 1.750 ( 2.335 -4.044 -0.373) 4.684 1.774 ( 0.598 -1.035 -0.634) 1.353 1.802 ( 0.869 -1.506 0.373) 1.778 1.806 ( 1.342 -2.324 1.433) 3.042 1.831 ( -1.860 3.222 0.046) 3.720 1.871 ( 0.083 -0.144 -0.121) 0.206 1.888 ( -0.530 0.918 0.170) 1.073 1.934 ( -0.133 0.231 2.956) 2.968 1.947 ( -0.661 1.145 0.580) 1.443 2.029 ( -2.333 4.040 1.906) 5.040 2.074 ( -2.414 4.181 0.017) 4.828 2.109 ( 0.625 -1.083 1.327) 1.823 2.156 ( 0.715 -1.239 -1.719) 2.236 2.171 ( 0.928 -1.608 -1.709) 2.523 2.286 ( 1.007 -1.745 1.309) 2.403 2.333 ( -1.383 2.395 -0.929) 2.917 2.376 ( 0.074 -0.129 -0.847) 0.860 2.488 ( 1.802 -3.121 -4.488) 5.756 2.787 ( -2.851 4.939 0.390) 5.716 2.839 ( -1.539 2.666 -1.177) 3.296 2.944 ( 0.566 -0.980 0.974) 1.493 3.006 ( 3.683 -6.379 -0.841) 7.413 3.082 ( 2.033 -3.521 -0.708) 4.126 3.109 ( 1.861 -3.223 -2.050) 4.248 3.306 ( 0.012 -0.020 1.286) 1.286 3.307 ( 0.014 -0.025 1.422) 1.423 3.356 ( -0.029 0.051 -0.551) 0.554 3.358 ( 0.050 -0.086 -0.537) 0.546 3.460 ( -1.443 2.500 0.140) 2.890 3.472 ( -1.199 2.077 -0.297) 2.416 3.540 ( -0.353 0.611 0.217) 0.738 3.553 ( -0.008 0.014 -0.258) 0.258 3.630 ( 0.030 -0.051 1.661) 1.662 3.651 ( 0.063 -0.109 0.765) 0.775 3.833 ( -0.202 0.351 -0.084) 0.413 3.845 ( 0.190 -0.329 -0.482) 0.614 3.927 ( -0.100 0.173 1.501) 1.515 4.036 ( -0.220 0.382 -2.381) 2.421 5.040 ( 0.124 -0.215 0.149) 0.289 5.041 ( 0.122 -0.211 0.125) 0.274 8.775 ( -1.886 3.267 0.641) 3.827 8.816 ( -1.213 2.101 -0.828) 2.563 8.902 ( 1.167 -2.020 -0.113) 2.336 8.918 ( 1.832 -3.173 -0.667) 3.724 ======================= Grid point 62 (11/15) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 10 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( 0.000 -0.000 -11.264) 11.264 0.551 ( 0.000 -0.000 -11.264) 11.264 0.551 ( -0.000 0.000 11.264) 11.264 0.551 ( -0.000 0.000 11.264) 11.264 0.793 ( 0.000 0.000 -0.799) 0.799 0.793 ( 0.000 -0.000 0.799) 0.799 1.068 ( 0.000 0.000 -21.131) 21.131 1.068 ( -0.000 0.000 21.131) 21.131 1.102 ( 0.000 -0.000 -0.833) 0.833 1.102 ( 0.000 -0.000 -0.833) 0.833 1.102 ( -0.000 0.000 0.833) 0.833 1.102 ( 0.000 0.000 0.833) 0.833 1.204 ( 0.000 -0.000 -3.667) 3.667 1.204 ( 0.000 -0.000 -3.667) 3.667 1.204 ( -0.000 -0.000 3.667) 3.667 1.204 ( 0.000 0.000 3.667) 3.667 1.258 ( 0.000 0.000 -1.194) 1.194 1.258 ( -0.000 0.000 -1.194) 1.194 1.258 ( 0.000 0.000 1.194) 1.194 1.258 ( -0.000 0.000 1.194) 1.194 1.264 ( 0.000 0.000 -2.446) 2.446 1.264 ( -0.000 -0.000 2.446) 2.446 1.367 ( -0.000 0.000 -0.466) 0.466 1.367 ( 0.000 -0.000 -0.466) 0.466 1.367 ( 0.000 0.000 0.466) 0.466 1.367 ( 0.000 0.000 0.466) 0.466 1.406 ( 0.000 0.000 -3.615) 3.615 1.406 ( 0.000 0.000 3.615) 3.615 1.526 ( 0.000 -0.000 -1.840) 1.840 1.526 ( 0.000 0.000 -1.840) 1.840 1.526 ( -0.000 0.000 1.840) 1.840 1.526 ( 0.000 0.000 1.840) 1.840 1.530 ( 0.000 -0.000 -0.066) 0.066 1.530 ( 0.000 0.000 0.066) 0.066 1.566 ( 0.000 0.000 -0.714) 0.714 1.566 ( 0.000 -0.000 -0.714) 0.714 1.566 ( -0.000 0.000 0.714) 0.714 1.566 ( 0.000 -0.000 0.714) 0.714 1.716 ( 0.000 0.000 -2.254) 2.254 1.716 ( -0.000 0.000 2.254) 2.254 1.737 ( 0.000 -0.000 -0.175) 0.175 1.737 ( 0.000 -0.000 -0.175) 0.175 1.737 ( 0.000 0.000 0.175) 0.175 1.737 ( 0.000 0.000 0.175) 0.175 1.858 ( -0.000 0.000 -0.372) 0.372 1.858 ( 0.000 0.000 0.372) 0.372 1.972 ( 0.000 0.000 -0.671) 0.671 1.972 ( 0.000 0.000 -0.671) 0.671 1.972 ( 0.000 -0.000 0.671) 0.671 1.972 ( 0.000 0.000 0.671) 0.671 2.039 ( 0.000 0.000 -1.597) 1.597 2.039 ( -0.000 0.000 1.597) 1.597 2.357 ( 0.000 0.000 -0.197) 0.197 2.357 ( -0.000 0.000 0.197) 0.197 2.369 ( -0.000 -0.000 -5.137) 5.137 2.369 ( 0.000 0.000 -5.137) 5.137 2.369 ( 0.000 -0.000 5.137) 5.137 2.369 ( -0.000 -0.000 5.137) 5.137 3.066 ( -0.000 0.000 -0.771) 0.771 3.066 ( 0.000 0.000 0.771) 0.771 3.195 ( 0.000 -0.000 -0.918) 0.918 3.195 ( 0.000 0.000 -0.918) 0.918 3.195 ( 0.000 0.000 0.918) 0.918 3.195 ( 0.000 0.000 0.918) 0.918 3.340 ( 0.000 0.000 -1.124) 1.124 3.340 ( -0.000 0.000 -1.124) 1.124 3.340 ( 0.000 -0.000 1.124) 1.124 3.340 ( 0.000 0.000 1.124) 1.124 3.349 ( -0.000 -0.000 -0.031) 0.031 3.349 ( 0.000 0.000 -0.031) 0.031 3.349 ( 0.000 0.000 0.031) 0.031 3.349 ( -0.000 0.000 0.031) 0.031 3.707 ( -0.000 0.000 -3.647) 3.647 3.707 ( -0.000 0.000 3.647) 3.647 3.818 ( 0.000 0.000 -1.278) 1.278 3.818 ( 0.000 0.000 1.278) 1.278 3.902 ( 0.000 -0.000 -1.219) 1.219 3.902 ( 0.000 0.000 1.219) 1.219 5.100 ( 0.000 0.000 -0.357) 0.357 5.100 ( -0.000 -0.000 0.357) 0.357 8.812 ( 0.000 -0.000 -2.510) 2.510 8.812 ( 0.000 0.000 -2.510) 2.510 8.812 ( 0.000 -0.000 2.510) 2.510 8.812 ( 0.000 -0.000 2.510) 2.510 ======================= Grid point 64 (12/15) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( 4.327 2.498 -9.132) 10.409 0.607 ( 4.327 2.498 9.132) 10.409 0.651 ( 7.286 4.206 -8.999) 12.319 0.651 ( 7.286 4.206 8.999) 12.319 0.834 ( 2.928 1.690 -0.553) 3.426 0.834 ( 2.928 1.690 0.553) 3.426 1.082 ( -1.533 -0.885 -2.164) 2.795 1.082 ( -1.533 -0.885 2.164) 2.795 1.094 ( -0.125 -0.072 -10.840) 10.841 1.094 ( -0.125 -0.072 10.840) 10.841 1.103 ( 1.329 0.767 -7.499) 7.655 1.103 ( 1.329 0.767 7.499) 7.655 1.190 ( -1.071 -0.618 -2.112) 2.447 1.190 ( -1.071 -0.618 2.112) 2.447 1.206 ( -0.228 -0.132 -1.994) 2.011 1.206 ( -0.228 -0.132 1.994) 2.011 1.210 ( -1.710 -0.987 -2.240) 2.986 1.210 ( -1.710 -0.987 2.240) 2.986 1.246 ( 0.414 0.239 -0.982) 1.093 1.246 ( 0.414 0.239 0.982) 1.093 1.324 ( 1.553 0.897 -1.142) 2.126 1.324 ( 1.553 0.897 1.142) 2.126 1.360 ( -2.497 -1.442 -2.821) 4.034 1.360 ( -2.497 -1.442 2.821) 4.034 1.372 ( 0.778 0.449 -0.369) 0.971 1.372 ( 0.778 0.449 0.369) 0.971 1.408 ( 2.652 1.531 -0.473) 3.099 1.408 ( 2.652 1.531 0.473) 3.099 1.478 ( -2.784 -1.607 -0.513) 3.255 1.478 ( -2.784 -1.607 0.513) 3.255 1.547 ( 1.255 0.725 -1.884) 2.378 1.547 ( 1.255 0.725 1.884) 2.378 1.554 ( 1.205 0.696 -1.033) 1.733 1.554 ( 1.205 0.696 1.033) 1.733 1.609 ( 3.291 1.900 -0.586) 3.845 1.609 ( 3.291 1.900 0.586) 3.845 1.634 ( 2.923 1.687 -2.049) 3.948 1.634 ( 2.923 1.687 2.049) 3.948 1.698 ( -0.211 -0.122 -2.707) 2.718 1.698 ( -0.211 -0.122 2.707) 2.718 1.768 ( 0.496 0.287 -0.391) 0.694 1.768 ( 0.496 0.287 0.391) 0.694 1.784 ( 3.274 1.890 -0.577) 3.824 1.784 ( 3.274 1.890 0.577) 3.824 1.806 ( -0.877 -0.506 -0.740) 1.254 1.806 ( -0.877 -0.506 0.740) 1.254 1.961 ( -2.821 -1.629 -3.223) 4.583 1.961 ( -2.821 -1.629 3.223) 4.583 1.975 ( 0.172 0.099 -0.901) 0.923 1.975 ( 0.172 0.099 0.901) 0.923 2.029 ( 1.088 0.628 -2.094) 2.442 2.029 ( 1.088 0.628 2.094) 2.442 2.261 ( -4.732 -2.732 -5.032) 7.429 2.261 ( -4.732 -2.732 5.032) 7.429 2.354 ( -1.278 -0.738 -4.591) 4.822 2.354 ( -1.278 -0.738 4.591) 4.822 2.412 ( 1.146 0.662 -4.367) 4.563 2.412 ( 1.146 0.662 4.367) 4.563 2.950 ( -7.752 -4.476 -0.954) 9.002 2.950 ( -7.752 -4.476 0.954) 9.002 3.121 ( -4.456 -2.572 -1.614) 5.392 3.121 ( -4.456 -2.572 1.614) 5.392 3.165 ( -0.680 -0.393 -0.689) 1.045 3.165 ( -0.680 -0.393 0.689) 1.045 3.337 ( 0.030 0.018 -1.271) 1.272 3.337 ( 0.030 0.018 1.271) 1.272 3.338 ( -0.061 -0.035 -1.246) 1.248 3.338 ( -0.061 -0.035 1.246) 1.248 3.393 ( 1.652 0.954 -0.770) 2.057 3.393 ( 1.652 0.954 0.770) 2.057 3.447 ( 4.879 2.817 -0.498) 5.656 3.447 ( 4.879 2.817 0.498) 5.656 3.698 ( -1.375 -0.794 -2.287) 2.784 3.698 ( -1.375 -0.794 2.287) 2.784 3.832 ( 0.600 0.346 -1.164) 1.355 3.832 ( 0.600 0.346 1.164) 1.355 3.904 ( 1.601 0.924 -1.516) 2.391 3.904 ( 1.601 0.924 1.516) 2.391 5.078 ( -1.375 -0.794 -0.007) 1.588 5.078 ( -1.375 -0.794 0.007) 1.588 8.794 ( -1.258 -0.726 -2.272) 2.697 8.794 ( -1.258 -0.726 2.272) 2.697 8.867 ( 3.279 1.893 -0.922) 3.896 8.867 ( 3.279 1.893 0.922) 3.896 ======================= Grid point 66 (13/15) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( 5.450 3.146 -4.934) 7.996 0.737 ( 5.450 3.146 4.934) 7.996 0.847 ( 7.400 4.272 -6.575) 10.782 0.847 ( 7.400 4.272 6.575) 10.782 0.871 ( -1.508 -0.871 -1.228) 2.131 0.871 ( -1.508 -0.871 1.228) 2.131 1.040 ( -3.420 -1.975 -6.640) 7.726 1.040 ( -3.420 -1.975 6.640) 7.726 1.061 ( 0.535 0.309 -1.589) 1.705 1.061 ( 0.535 0.309 1.589) 1.705 1.118 ( -0.957 -0.552 -2.010) 2.293 1.118 ( -0.957 -0.552 2.010) 2.293 1.155 ( -0.382 -0.221 -2.901) 2.934 1.155 ( -0.382 -0.221 2.901) 2.934 1.206 ( 0.619 0.358 -0.910) 1.157 1.206 ( 0.619 0.358 0.910) 1.157 1.222 ( 1.684 0.973 -2.449) 3.127 1.222 ( 1.684 0.973 2.449) 3.127 1.271 ( -4.150 -2.396 -0.291) 4.800 1.271 ( -4.150 -2.396 0.291) 4.800 1.283 ( 0.468 0.270 -1.863) 1.940 1.283 ( 0.468 0.270 1.863) 1.940 1.319 ( 1.043 0.602 -0.845) 1.471 1.319 ( 1.043 0.602 0.845) 1.471 1.399 ( 0.332 0.192 -1.097) 1.162 1.399 ( 0.332 0.192 1.097) 1.162 1.430 ( -2.405 -1.388 -1.029) 2.961 1.430 ( -2.405 -1.388 1.029) 2.961 1.445 ( 0.021 0.012 -1.646) 1.646 1.445 ( 0.021 0.012 1.646) 1.646 1.574 ( 2.894 1.671 -2.202) 4.001 1.574 ( 2.894 1.671 2.202) 4.001 1.574 ( 0.609 0.352 -0.542) 0.888 1.574 ( 0.609 0.352 0.542) 0.888 1.669 ( -0.280 -0.162 -0.577) 0.661 1.669 ( -0.280 -0.162 0.577) 0.661 1.713 ( -1.891 -1.092 -2.137) 3.055 1.713 ( -1.891 -1.092 2.137) 3.055 1.714 ( 3.968 2.291 -0.277) 4.590 1.714 ( 3.968 2.291 0.277) 4.590 1.750 ( 2.089 1.206 -4.031) 4.697 1.750 ( 2.089 1.206 4.031) 4.697 1.844 ( 0.613 0.354 -1.085) 1.296 1.844 ( 0.613 0.354 1.085) 1.296 1.855 ( 1.473 0.850 -0.524) 1.780 1.855 ( 1.473 0.850 0.524) 1.780 1.880 ( -2.072 -1.196 -1.449) 2.797 1.880 ( -2.072 -1.196 1.449) 2.797 1.984 ( 0.822 0.475 -0.590) 1.118 1.984 ( 0.822 0.475 0.590) 1.118 2.076 ( 1.835 1.060 -3.385) 3.994 2.076 ( 1.835 1.060 3.385) 3.994 2.166 ( -2.367 -1.367 -2.319) 3.584 2.166 ( -2.367 -1.367 2.319) 3.584 2.309 ( -1.987 -1.147 -2.194) 3.174 2.309 ( -1.987 -1.147 2.194) 3.174 2.427 ( 0.214 0.123 -2.561) 2.573 2.427 ( 0.214 0.123 2.561) 2.573 2.786 ( -4.202 -2.426 -1.847) 5.192 2.786 ( -4.202 -2.426 1.847) 5.192 3.022 ( -2.731 -1.577 -3.081) 4.408 3.022 ( -2.731 -1.577 3.081) 4.408 3.158 ( -0.097 -0.056 -0.339) 0.357 3.158 ( -0.097 -0.056 0.339) 0.357 3.337 ( -0.040 -0.023 -1.199) 1.200 3.337 ( -0.040 -0.023 1.199) 1.200 3.338 ( 0.043 0.025 -1.288) 1.289 3.338 ( 0.043 0.025 1.288) 1.289 3.413 ( 0.207 0.120 -0.446) 0.506 3.413 ( 0.207 0.120 0.446) 0.506 3.533 ( 1.844 1.064 -0.431) 2.172 3.533 ( 1.844 1.064 0.431) 2.172 3.665 ( -0.804 -0.464 -0.622) 1.118 3.665 ( -0.804 -0.464 0.622) 1.118 3.836 ( 0.006 0.003 -0.619) 0.619 3.836 ( 0.006 0.003 0.619) 0.619 3.960 ( 1.713 0.989 -2.591) 3.260 3.960 ( 1.713 0.989 2.591) 3.260 5.050 ( -0.695 -0.401 -0.051) 0.805 5.050 ( -0.695 -0.401 0.051) 0.805 8.765 ( -0.783 -0.452 -1.601) 1.839 8.765 ( -0.783 -0.452 1.601) 1.839 8.928 ( 1.349 0.779 -0.689) 1.703 8.928 ( 1.349 0.779 0.689) 1.703 ======================= Grid point 74 (14/15) ======================= q-point: ( 0.20 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( 3.739 6.476 -5.533) 9.302 0.710 ( 3.739 6.476 5.533) 9.302 0.791 ( 4.696 8.134 -6.685) 11.529 0.791 ( 4.696 8.134 6.685) 11.529 0.890 ( 1.393 2.413 -0.185) 2.792 0.890 ( 1.393 2.413 0.185) 2.792 1.056 ( -1.426 -2.470 -4.364) 5.213 1.056 ( -1.426 -2.470 4.364) 5.213 1.072 ( -0.282 -0.488 -1.987) 2.066 1.072 ( -0.282 -0.488 1.987) 2.066 1.104 ( -1.041 -1.803 -3.506) 4.078 1.104 ( -1.041 -1.803 3.506) 4.078 1.165 ( -1.337 -2.315 -0.914) 2.825 1.165 ( -1.337 -2.315 0.914) 2.825 1.181 ( 0.391 0.677 -4.179) 4.252 1.181 ( 0.391 0.677 4.179) 4.252 1.227 ( 0.960 1.662 -1.636) 2.522 1.227 ( 0.960 1.662 1.636) 2.522 1.265 ( 0.304 0.527 -1.104) 1.261 1.265 ( 0.304 0.527 1.104) 1.261 1.288 ( -1.719 -2.978 -1.935) 3.946 1.288 ( -1.719 -2.978 1.935) 3.946 1.358 ( 0.303 0.525 -0.713) 0.936 1.358 ( 0.303 0.525 0.713) 0.936 1.381 ( -0.993 -1.719 -0.072) 1.987 1.381 ( -0.993 -1.719 0.072) 1.987 1.442 ( 1.682 2.914 -0.364) 3.384 1.442 ( 1.682 2.914 0.364) 3.384 1.482 ( 0.701 1.215 -0.396) 1.457 1.482 ( 0.701 1.215 0.396) 1.457 1.521 ( 0.149 0.258 -0.513) 0.593 1.521 ( 0.149 0.258 0.513) 0.593 1.597 ( -0.231 -0.400 -0.748) 0.879 1.597 ( -0.231 -0.400 0.748) 0.879 1.623 ( 0.832 1.441 -0.116) 1.668 1.623 ( 0.832 1.441 0.116) 1.668 1.703 ( 0.677 1.172 -1.469) 1.997 1.703 ( 0.677 1.172 1.469) 1.997 1.723 ( -1.381 -2.393 -2.051) 3.441 1.723 ( -1.381 -2.393 2.051) 3.441 1.735 ( 2.966 5.138 -1.221) 6.057 1.735 ( 2.966 5.138 1.221) 6.057 1.805 ( -0.438 -0.758 -0.486) 1.001 1.805 ( -0.438 -0.758 0.486) 1.001 1.859 ( 1.690 2.927 -0.020) 3.380 1.859 ( 1.690 2.927 0.020) 3.380 1.891 ( -1.816 -3.145 -2.044) 4.168 1.891 ( -1.816 -3.145 2.044) 4.168 2.019 ( 1.807 3.129 -0.364) 3.632 2.019 ( 1.807 3.129 0.364) 3.632 2.047 ( 0.801 1.388 -0.855) 1.816 2.047 ( 0.801 1.388 0.855) 1.816 2.184 ( -2.042 -3.536 -3.660) 5.484 2.184 ( -2.042 -3.536 3.660) 5.484 2.339 ( -0.586 -1.015 -3.548) 3.737 2.339 ( -0.586 -1.015 3.548) 3.737 2.405 ( -0.699 -1.211 -0.800) 1.611 2.405 ( -0.699 -1.211 0.800) 1.611 2.846 ( -2.271 -3.933 -1.925) 4.933 2.846 ( -2.271 -3.933 1.925) 4.933 3.041 ( -2.589 -4.484 -0.367) 5.191 3.041 ( -2.589 -4.484 0.367) 5.191 3.111 ( -1.799 -3.116 -1.972) 4.103 3.111 ( -1.799 -3.116 1.972) 4.103 3.334 ( -0.035 -0.060 -0.620) 0.624 3.334 ( -0.035 -0.060 0.620) 0.624 3.340 ( 0.016 0.027 -0.611) 0.612 3.340 ( 0.016 0.027 0.611) 0.612 3.448 ( 1.151 1.993 -0.541) 2.364 3.448 ( 1.151 1.993 0.541) 2.364 3.507 ( 1.735 3.004 -0.391) 3.491 3.507 ( 1.735 3.004 0.391) 3.491 3.671 ( -0.734 -1.271 -0.853) 1.697 3.671 ( -0.734 -1.271 0.853) 1.697 3.836 ( -0.003 -0.005 -0.737) 0.737 3.836 ( -0.003 -0.005 0.737) 0.737 3.946 ( 1.391 2.409 -2.427) 3.691 3.946 ( 1.391 2.409 2.427) 3.691 5.055 ( -0.620 -1.074 -0.071) 1.242 5.055 ( -0.620 -1.074 0.071) 1.242 8.788 ( 0.133 0.231 -1.721) 1.742 8.788 ( 0.133 0.231 1.721) 1.742 8.900 ( 0.439 0.760 -0.237) 0.909 8.900 ( 0.439 0.760 0.237) 0.909 ======================= Grid point 76 (15/15) ======================= q-point: ( 0.40 0.20 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.823 ( -1.668 2.890 -0.528) 3.378 0.823 ( -1.668 2.890 0.528) 3.378 0.878 ( -1.528 2.647 -1.922) 3.610 0.878 ( -1.528 2.647 1.922) 3.610 0.944 ( -1.807 3.130 -0.799) 3.701 0.944 ( -1.807 3.130 0.799) 3.701 0.990 ( 0.941 -1.629 -1.594) 2.466 0.990 ( 0.941 -1.629 1.594) 2.466 1.056 ( 1.605 -2.781 -0.670) 3.280 1.056 ( 1.605 -2.781 0.670) 3.280 1.090 ( -0.239 0.413 -0.381) 0.611 1.090 ( -0.239 0.413 0.381) 0.611 1.134 ( 1.682 -2.914 -2.672) 4.296 1.134 ( 1.682 -2.914 2.672) 4.296 1.201 ( 0.082 -0.141 -0.324) 0.363 1.201 ( 0.082 -0.141 0.324) 0.363 1.226 ( -0.674 1.167 -0.424) 1.412 1.226 ( -0.674 1.167 0.424) 1.412 1.256 ( -0.409 0.709 -1.054) 1.335 1.256 ( -0.409 0.709 1.054) 1.335 1.280 ( 0.087 -0.151 -1.715) 1.724 1.280 ( 0.087 -0.151 1.715) 1.724 1.336 ( 0.983 -1.703 -0.137) 1.971 1.336 ( 0.983 -1.703 0.137) 1.971 1.378 ( -0.141 0.244 -1.142) 1.176 1.378 ( -0.141 0.244 1.142) 1.176 1.457 ( -1.847 3.199 -0.136) 3.696 1.457 ( -1.847 3.199 0.136) 3.696 1.512 ( -1.432 2.479 -1.030) 3.043 1.512 ( -1.432 2.479 1.030) 3.043 1.528 ( 0.086 -0.148 -0.245) 0.299 1.528 ( 0.086 -0.148 0.245) 0.299 1.612 ( 0.502 -0.870 -1.419) 1.739 1.612 ( 0.502 -0.870 1.419) 1.739 1.654 ( 0.506 -0.876 -1.716) 1.992 1.654 ( 0.506 -0.876 1.716) 1.992 1.672 ( 1.291 -2.236 -1.199) 2.846 1.672 ( 1.291 -2.236 1.199) 2.846 1.726 ( -0.399 0.691 -0.557) 0.973 1.726 ( -0.399 0.691 0.557) 0.973 1.758 ( 1.701 -2.946 -0.773) 3.488 1.758 ( 1.701 -2.946 0.773) 3.488 1.812 ( 0.020 -0.035 -0.676) 0.677 1.812 ( 0.020 -0.035 0.676) 0.677 1.850 ( -0.087 0.150 -1.550) 1.559 1.850 ( -0.087 0.150 1.550) 1.559 1.901 ( -0.798 1.382 -1.274) 2.042 1.901 ( -0.798 1.382 1.274) 2.042 2.053 ( -1.525 2.642 -1.731) 3.507 2.053 ( -1.525 2.642 1.731) 3.507 2.083 ( -0.326 0.564 -2.837) 2.910 2.083 ( -0.326 0.564 2.837) 2.910 2.140 ( 0.617 -1.069 -1.392) 1.860 2.140 ( 0.617 -1.069 1.392) 1.860 2.317 ( -1.086 1.882 -0.798) 2.315 2.317 ( -1.086 1.882 0.798) 2.315 2.388 ( 1.802 -3.121 -3.133) 4.775 2.388 ( 1.802 -3.121 3.133) 4.775 2.808 ( -2.165 3.750 -1.397) 4.550 2.808 ( -2.165 3.750 1.397) 4.550 2.977 ( 1.762 -3.052 -1.747) 3.933 2.977 ( 1.762 -3.052 1.747) 3.933 3.077 ( 2.420 -4.192 -0.495) 4.865 3.077 ( 2.420 -4.192 0.495) 4.865 3.334 ( 0.023 -0.041 -0.420) 0.423 3.334 ( 0.023 -0.041 0.420) 0.423 3.340 ( 0.000 -0.000 -0.447) 0.447 3.340 ( 0.000 -0.000 0.447) 0.447 3.465 ( -1.404 2.432 -0.288) 2.823 3.465 ( -1.404 2.432 0.288) 2.823 3.546 ( -0.171 0.297 -0.341) 0.483 3.546 ( -0.171 0.297 0.341) 0.483 3.657 ( 0.109 -0.189 -0.469) 0.517 3.657 ( 0.109 -0.189 0.469) 0.517 3.835 ( 0.026 -0.044 -0.308) 0.313 3.835 ( 0.026 -0.044 0.308) 0.313 3.975 ( -0.194 0.336 -2.789) 2.816 3.975 ( -0.194 0.336 2.789) 2.816 5.043 ( 0.131 -0.226 -0.004) 0.261 5.043 ( 0.131 -0.226 0.004) 0.261 8.794 ( -1.505 2.606 -1.031) 3.181 8.794 ( -1.505 2.606 1.031) 3.181 8.904 ( 1.420 -2.460 -0.407) 2.869 8.904 ( 1.420 -2.460 0.407) 2.869 =================== 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 3/8400 10.0 12.763 12.763 14.757 -0.000 0.000 -0.000 3/8400 20.0 2.735 2.735 3.665 0.000 0.000 -0.000 3/8400 30.0 1.560 1.560 2.090 0.000 0.000 -0.000 3/8400 40.0 1.132 1.132 1.480 0.000 0.000 -0.000 3/8400 50.0 0.908 0.908 1.158 0.000 0.000 -0.000 3/8400 60.0 0.777 0.777 0.965 0.000 0.000 -0.000 3/8400 70.0 0.697 0.697 0.843 -0.000 0.000 -0.000 3/8400 80.0 0.649 0.649 0.763 -0.000 0.000 -0.000 3/8400 90.0 0.620 0.620 0.709 -0.000 0.000 -0.000 3/8400 100.0 0.603 0.603 0.672 -0.000 0.000 -0.000 3/8400 110.0 0.592 0.592 0.646 -0.000 0.000 -0.000 3/8400 120.0 0.585 0.585 0.626 -0.000 0.000 -0.000 3/8400 130.0 0.580 0.580 0.611 -0.000 0.000 -0.000 3/8400 140.0 0.576 0.576 0.599 -0.000 0.000 -0.000 3/8400 150.0 0.572 0.572 0.588 -0.000 0.000 -0.000 3/8400 160.0 0.567 0.567 0.579 -0.000 0.000 -0.000 3/8400 170.0 0.563 0.563 0.570 -0.000 0.000 -0.000 3/8400 180.0 0.558 0.558 0.563 -0.000 0.000 -0.000 3/8400 190.0 0.554 0.554 0.555 -0.000 0.000 -0.000 3/8400 200.0 0.549 0.549 0.548 -0.000 0.000 -0.000 3/8400 210.0 0.543 0.543 0.542 -0.000 0.000 -0.000 3/8400 220.0 0.538 0.538 0.535 -0.000 0.000 -0.000 3/8400 230.0 0.532 0.532 0.529 -0.000 0.000 -0.000 3/8400 240.0 0.527 0.527 0.523 -0.000 0.000 -0.000 3/8400 250.0 0.521 0.521 0.517 -0.000 0.000 -0.000 3/8400 260.0 0.516 0.516 0.512 -0.000 0.000 -0.000 3/8400 270.0 0.510 0.510 0.506 -0.000 0.000 -0.000 3/8400 280.0 0.505 0.505 0.501 -0.000 0.000 -0.000 3/8400 290.0 0.499 0.499 0.496 -0.000 0.000 -0.000 3/8400 300.0 0.494 0.494 0.491 -0.000 0.000 -0.000 3/8400 310.0 0.489 0.489 0.486 -0.000 0.000 -0.000 3/8400 320.0 0.484 0.484 0.481 -0.000 0.000 -0.000 3/8400 330.0 0.478 0.478 0.477 -0.000 0.000 -0.000 3/8400 340.0 0.473 0.473 0.472 -0.000 0.000 -0.000 3/8400 350.0 0.469 0.469 0.468 -0.000 0.000 -0.000 3/8400 360.0 0.464 0.464 0.464 -0.000 0.000 -0.000 3/8400 370.0 0.459 0.459 0.460 -0.000 0.000 -0.000 3/8400 380.0 0.454 0.454 0.456 -0.000 0.000 -0.000 3/8400 390.0 0.450 0.450 0.452 -0.000 0.000 -0.000 3/8400 400.0 0.445 0.445 0.448 -0.000 0.000 -0.000 3/8400 410.0 0.441 0.441 0.444 -0.000 0.000 -0.000 3/8400 420.0 0.437 0.437 0.441 -0.000 0.000 -0.000 3/8400 430.0 0.433 0.433 0.437 -0.000 0.000 -0.000 3/8400 440.0 0.429 0.429 0.433 -0.000 0.000 -0.000 3/8400 450.0 0.425 0.425 0.430 -0.000 0.000 -0.000 3/8400 460.0 0.421 0.421 0.427 -0.000 0.000 -0.000 3/8400 470.0 0.417 0.417 0.424 -0.000 0.000 -0.000 3/8400 480.0 0.413 0.413 0.420 -0.000 0.000 -0.000 3/8400 490.0 0.410 0.410 0.417 -0.000 0.000 -0.000 3/8400 500.0 0.406 0.406 0.414 -0.000 0.000 -0.000 3/8400 510.0 0.403 0.403 0.411 -0.000 0.000 -0.000 3/8400 520.0 0.399 0.399 0.409 -0.000 0.000 -0.000 3/8400 530.0 0.396 0.396 0.406 -0.000 0.000 -0.000 3/8400 540.0 0.393 0.393 0.403 -0.000 0.000 -0.000 3/8400 550.0 0.389 0.389 0.400 -0.000 0.000 -0.000 3/8400 560.0 0.386 0.386 0.398 -0.000 0.000 -0.000 3/8400 570.0 0.383 0.383 0.395 -0.000 0.000 -0.000 3/8400 580.0 0.380 0.380 0.392 -0.000 0.000 -0.000 3/8400 590.0 0.377 0.377 0.390 -0.000 0.000 -0.000 3/8400 600.0 0.374 0.374 0.387 -0.000 0.000 -0.000 3/8400 610.0 0.371 0.371 0.385 -0.000 0.000 -0.000 3/8400 620.0 0.369 0.369 0.383 -0.000 0.000 -0.000 3/8400 630.0 0.366 0.366 0.380 -0.000 0.000 -0.000 3/8400 640.0 0.363 0.363 0.378 -0.000 0.000 -0.000 3/8400 650.0 0.361 0.361 0.376 -0.000 0.000 -0.000 3/8400 660.0 0.358 0.358 0.374 -0.000 0.000 -0.000 3/8400 670.0 0.356 0.356 0.372 -0.000 0.000 -0.000 3/8400 680.0 0.353 0.353 0.369 -0.000 0.000 -0.000 3/8400 690.0 0.351 0.351 0.367 -0.000 0.000 -0.000 3/8400 700.0 0.348 0.348 0.365 -0.000 0.000 -0.000 3/8400 710.0 0.346 0.346 0.363 -0.000 0.000 -0.000 3/8400 720.0 0.344 0.344 0.361 -0.000 0.000 -0.000 3/8400 730.0 0.341 0.341 0.359 -0.000 0.000 -0.000 3/8400 740.0 0.339 0.339 0.358 -0.000 0.000 -0.000 3/8400 750.0 0.337 0.337 0.356 -0.000 0.000 -0.000 3/8400 760.0 0.335 0.335 0.354 -0.000 0.000 -0.000 3/8400 770.0 0.332 0.332 0.352 -0.000 0.000 -0.000 3/8400 780.0 0.330 0.330 0.350 -0.000 0.000 -0.000 3/8400 790.0 0.328 0.328 0.348 -0.000 0.000 -0.000 3/8400 800.0 0.326 0.326 0.347 -0.000 0.000 -0.000 3/8400 810.0 0.324 0.324 0.345 -0.000 0.000 -0.000 3/8400 820.0 0.322 0.322 0.343 -0.000 0.000 -0.000 3/8400 830.0 0.320 0.320 0.342 -0.000 0.000 -0.000 3/8400 840.0 0.318 0.318 0.340 -0.000 0.000 -0.000 3/8400 850.0 0.317 0.317 0.338 -0.000 0.000 -0.000 3/8400 860.0 0.315 0.315 0.337 -0.000 0.000 -0.000 3/8400 870.0 0.313 0.313 0.335 -0.000 0.000 -0.000 3/8400 880.0 0.311 0.311 0.334 -0.000 0.000 -0.000 3/8400 890.0 0.309 0.309 0.332 -0.000 0.000 -0.000 3/8400 900.0 0.308 0.308 0.331 -0.000 0.000 -0.000 3/8400 910.0 0.306 0.306 0.329 -0.000 0.000 -0.000 3/8400 920.0 0.304 0.304 0.328 -0.000 0.000 -0.000 3/8400 930.0 0.302 0.302 0.326 -0.000 0.000 -0.000 3/8400 940.0 0.301 0.301 0.325 -0.000 0.000 -0.000 3/8400 950.0 0.299 0.299 0.323 -0.000 0.000 -0.000 3/8400 960.0 0.298 0.298 0.322 -0.000 0.000 -0.000 3/8400 970.0 0.296 0.296 0.321 -0.000 0.000 -0.000 3/8400 980.0 0.294 0.294 0.319 -0.000 0.000 -0.000 3/8400 990.0 0.293 0.293 0.318 -0.000 0.000 -0.000 3/8400 1000.0 0.291 0.291 0.316 -0.000 0.000 -0.000 3/8400 Thermal conductivity related properties were written into "kappa-m554.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 02:59:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|