----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 03:14:49]------------------------- 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/m (176) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.017312790192818 0.000000000000000 0.000000000000000 b -3.508656395096409 6.077171142608440 0.000000000000000 c 0.000000000000000 0.000000000000000 10.123189240000000 Atomic positions (fractional): *1 O 0.25561572293439 0.03086581684425 0.61346644590646 15.999 2 O 0.03086581684425 0.77525009390986 0.11346644590646 15.999 3 O 0.22474990609014 0.25561572293439 0.11346644590646 15.999 4 O 0.77525009390986 0.74438427706561 0.61346644590646 15.999 5 O 0.96913418315575 0.22474990609014 0.61346644590646 15.999 6 O 0.74438427706561 0.96913418315575 0.11346644590646 15.999 7 O 0.74438427706561 0.96913418315575 0.38653355409354 15.999 8 O 0.96913418315575 0.22474990609014 0.88653355409354 15.999 9 O 0.77525009390986 0.74438427706561 0.88653355409354 15.999 10 O 0.22474990609014 0.25561572293439 0.38653355409354 15.999 11 O 0.03086581684425 0.77525009390986 0.38653355409354 15.999 12 O 0.25561572293439 0.03086581684425 0.88653355409354 15.999 *13 O 0.49496314696154 0.40770250112871 0.75000000000000 15.999 14 O 0.40770250112871 0.91273935416717 0.25000000000000 15.999 15 O 0.08726064583283 0.49496314696154 0.25000000000000 15.999 16 O 0.91273935416717 0.50503685303846 0.75000000000000 15.999 17 O 0.59229749887129 0.08726064583283 0.75000000000000 15.999 18 O 0.50503685303846 0.59229749887129 0.25000000000000 15.999 *19 Si 0.61711886656018 0.86337755706640 0.25000000000000 28.085 20 Si 0.86337755706640 0.24625869050622 0.75000000000000 28.085 21 Si 0.75374130949378 0.61711886656018 0.75000000000000 28.085 22 Si 0.24625869050622 0.38288113343982 0.25000000000000 28.085 23 Si 0.13662244293360 0.75374130949378 0.25000000000000 28.085 24 Si 0.38288113343982 0.13662244293360 0.75000000000000 28.085 *25 Rb 0.33333333333333 0.66666666666667 0.94144585557846 85.468 26 Rb 0.66666666666667 0.33333333333333 0.44144585557846 85.468 27 Rb 0.33333333333333 0.66666666666667 0.55855414442154 85.468 28 Rb 0.66666666666667 0.33333333333333 0.05855414442154 85.468 *29 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 30 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.017312790192818 0.000000000000000 0.000000000000000 b -3.508656395096409 6.077171142608440 0.000000000000000 c 0.000000000000000 0.000000000000000 10.123189240000000 Atomic positions (fractional): *1 O 0.25561572293439 0.03086581684425 0.61346644590646 15.999 > 1 2 O 0.03086581684425 0.77525009390986 0.11346644590646 15.999 > 2 3 O 0.22474990609014 0.25561572293439 0.11346644590646 15.999 > 3 4 O 0.77525009390986 0.74438427706561 0.61346644590646 15.999 > 4 5 O 0.96913418315575 0.22474990609014 0.61346644590646 15.999 > 5 6 O 0.74438427706561 0.96913418315575 0.11346644590646 15.999 > 6 7 O 0.74438427706561 0.96913418315575 0.38653355409354 15.999 > 7 8 O 0.96913418315575 0.22474990609014 0.88653355409354 15.999 > 8 9 O 0.77525009390986 0.74438427706561 0.88653355409354 15.999 > 9 10 O 0.22474990609014 0.25561572293439 0.38653355409354 15.999 > 10 11 O 0.03086581684425 0.77525009390986 0.38653355409354 15.999 > 11 12 O 0.25561572293439 0.03086581684425 0.88653355409354 15.999 > 12 *13 O 0.49496314696154 0.40770250112871 0.75000000000000 15.999 > 13 14 O 0.40770250112871 0.91273935416717 0.25000000000000 15.999 > 14 15 O 0.08726064583283 0.49496314696154 0.25000000000000 15.999 > 15 16 O 0.91273935416717 0.50503685303846 0.75000000000000 15.999 > 16 17 O 0.59229749887129 0.08726064583283 0.75000000000000 15.999 > 17 18 O 0.50503685303846 0.59229749887129 0.25000000000000 15.999 > 18 *19 Si 0.61711886656018 0.86337755706640 0.25000000000000 28.085 > 19 20 Si 0.86337755706640 0.24625869050622 0.75000000000000 28.085 > 20 21 Si 0.75374130949378 0.61711886656018 0.75000000000000 28.085 > 21 22 Si 0.24625869050622 0.38288113343982 0.25000000000000 28.085 > 22 23 Si 0.13662244293360 0.75374130949378 0.25000000000000 28.085 > 23 24 Si 0.38288113343982 0.13662244293360 0.75000000000000 28.085 > 24 *25 Rb 0.33333333333333 0.66666666666667 0.94144585557846 85.468 > 25 26 Rb 0.66666666666667 0.33333333333333 0.44144585557846 85.468 > 26 27 Rb 0.33333333333333 0.66666666666667 0.55855414442154 85.468 > 27 28 Rb 0.66666666666667 0.33333333333333 0.05855414442154 85.468 > 28 *29 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 > 29 30 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 > 30 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.034625580385637 0.000000000000000 0.000000000000000 b -7.017312790192818 12.154342285216879 0.000000000000000 c 0.000000000000000 0.000000000000000 10.123189240000000 Atomic positions (fractional): *1 O 0.12780786146719 0.01543290842213 0.61346644590646 15.999 > 1 2 O 0.62780786146719 0.01543290842213 0.61346644590646 15.999 > 1 3 O 0.12780786146719 0.51543290842213 0.61346644590646 15.999 > 1 4 O 0.62780786146719 0.51543290842213 0.61346644590646 15.999 > 1 5 O 0.01543290842213 0.38762504695493 0.11346644590646 15.999 > 2 6 O 0.51543290842213 0.38762504695493 0.11346644590646 15.999 > 2 7 O 0.01543290842213 0.88762504695493 0.11346644590646 15.999 > 2 8 O 0.51543290842213 0.88762504695493 0.11346644590646 15.999 > 2 9 O 0.11237495304507 0.12780786146719 0.11346644590646 15.999 > 3 10 O 0.61237495304507 0.12780786146719 0.11346644590646 15.999 > 3 11 O 0.11237495304507 0.62780786146719 0.11346644590646 15.999 > 3 12 O 0.61237495304507 0.62780786146719 0.11346644590646 15.999 > 3 13 O 0.38762504695493 0.37219213853281 0.61346644590646 15.999 > 4 14 O 0.88762504695493 0.37219213853281 0.61346644590646 15.999 > 4 15 O 0.38762504695493 0.87219213853281 0.61346644590646 15.999 > 4 16 O 0.88762504695493 0.87219213853281 0.61346644590646 15.999 > 4 17 O 0.48456709157787 0.11237495304507 0.61346644590646 15.999 > 5 18 O 0.98456709157787 0.11237495304507 0.61346644590646 15.999 > 5 19 O 0.48456709157787 0.61237495304507 0.61346644590646 15.999 > 5 20 O 0.98456709157787 0.61237495304507 0.61346644590646 15.999 > 5 21 O 0.37219213853281 0.48456709157787 0.11346644590646 15.999 > 6 22 O 0.87219213853281 0.48456709157787 0.11346644590646 15.999 > 6 23 O 0.37219213853281 0.98456709157787 0.11346644590646 15.999 > 6 24 O 0.87219213853281 0.98456709157787 0.11346644590646 15.999 > 6 25 O 0.37219213853281 0.48456709157787 0.38653355409354 15.999 > 7 26 O 0.87219213853281 0.48456709157787 0.38653355409354 15.999 > 7 27 O 0.37219213853281 0.98456709157787 0.38653355409354 15.999 > 7 28 O 0.87219213853281 0.98456709157787 0.38653355409354 15.999 > 7 29 O 0.48456709157787 0.11237495304507 0.88653355409354 15.999 > 8 30 O 0.98456709157787 0.11237495304507 0.88653355409354 15.999 > 8 31 O 0.48456709157787 0.61237495304507 0.88653355409354 15.999 > 8 32 O 0.98456709157787 0.61237495304507 0.88653355409354 15.999 > 8 33 O 0.38762504695493 0.37219213853281 0.88653355409354 15.999 > 9 34 O 0.88762504695493 0.37219213853281 0.88653355409354 15.999 > 9 35 O 0.38762504695493 0.87219213853281 0.88653355409354 15.999 > 9 36 O 0.88762504695493 0.87219213853281 0.88653355409354 15.999 > 9 37 O 0.11237495304507 0.12780786146719 0.38653355409354 15.999 > 10 38 O 0.61237495304507 0.12780786146719 0.38653355409354 15.999 > 10 39 O 0.11237495304507 0.62780786146719 0.38653355409354 15.999 > 10 40 O 0.61237495304507 0.62780786146719 0.38653355409354 15.999 > 10 41 O 0.01543290842213 0.38762504695493 0.38653355409354 15.999 > 11 42 O 0.51543290842213 0.38762504695493 0.38653355409354 15.999 > 11 43 O 0.01543290842213 0.88762504695493 0.38653355409354 15.999 > 11 44 O 0.51543290842213 0.88762504695493 0.38653355409354 15.999 > 11 45 O 0.12780786146719 0.01543290842213 0.88653355409354 15.999 > 12 46 O 0.62780786146719 0.01543290842213 0.88653355409354 15.999 > 12 47 O 0.12780786146719 0.51543290842213 0.88653355409354 15.999 > 12 48 O 0.62780786146719 0.51543290842213 0.88653355409354 15.999 > 12 *49 O 0.24748157348077 0.20385125056436 0.75000000000000 15.999 > 13 50 O 0.74748157348077 0.20385125056436 0.75000000000000 15.999 > 13 51 O 0.24748157348077 0.70385125056436 0.75000000000000 15.999 > 13 52 O 0.74748157348077 0.70385125056436 0.75000000000000 15.999 > 13 53 O 0.20385125056436 0.45636967708358 0.25000000000000 15.999 > 14 54 O 0.70385125056436 0.45636967708358 0.25000000000000 15.999 > 14 55 O 0.20385125056436 0.95636967708358 0.25000000000000 15.999 > 14 56 O 0.70385125056436 0.95636967708358 0.25000000000000 15.999 > 14 57 O 0.04363032291642 0.24748157348077 0.25000000000000 15.999 > 15 58 O 0.54363032291642 0.24748157348077 0.25000000000000 15.999 > 15 59 O 0.04363032291642 0.74748157348077 0.25000000000000 15.999 > 15 60 O 0.54363032291642 0.74748157348077 0.25000000000000 15.999 > 15 61 O 0.45636967708358 0.25251842651923 0.75000000000000 15.999 > 16 62 O 0.95636967708358 0.25251842651923 0.75000000000000 15.999 > 16 63 O 0.45636967708358 0.75251842651923 0.75000000000000 15.999 > 16 64 O 0.95636967708358 0.75251842651923 0.75000000000000 15.999 > 16 65 O 0.29614874943564 0.04363032291642 0.75000000000000 15.999 > 17 66 O 0.79614874943564 0.04363032291642 0.75000000000000 15.999 > 17 67 O 0.29614874943564 0.54363032291642 0.75000000000000 15.999 > 17 68 O 0.79614874943564 0.54363032291642 0.75000000000000 15.999 > 17 69 O 0.25251842651923 0.29614874943564 0.25000000000000 15.999 > 18 70 O 0.75251842651923 0.29614874943564 0.25000000000000 15.999 > 18 71 O 0.25251842651923 0.79614874943564 0.25000000000000 15.999 > 18 72 O 0.75251842651923 0.79614874943564 0.25000000000000 15.999 > 18 *73 Si 0.30855943328009 0.43168877853320 0.25000000000000 28.085 > 19 74 Si 0.80855943328009 0.43168877853320 0.25000000000000 28.085 > 19 75 Si 0.30855943328009 0.93168877853320 0.25000000000000 28.085 > 19 76 Si 0.80855943328009 0.93168877853320 0.25000000000000 28.085 > 19 77 Si 0.43168877853320 0.12312934525311 0.75000000000000 28.085 > 20 78 Si 0.93168877853320 0.12312934525311 0.75000000000000 28.085 > 20 79 Si 0.43168877853320 0.62312934525311 0.75000000000000 28.085 > 20 80 Si 0.93168877853320 0.62312934525311 0.75000000000000 28.085 > 20 81 Si 0.37687065474689 0.30855943328009 0.75000000000000 28.085 > 21 82 Si 0.87687065474689 0.30855943328009 0.75000000000000 28.085 > 21 83 Si 0.37687065474689 0.80855943328009 0.75000000000000 28.085 > 21 84 Si 0.87687065474689 0.80855943328009 0.75000000000000 28.085 > 21 85 Si 0.12312934525311 0.19144056671991 0.25000000000000 28.085 > 22 86 Si 0.62312934525311 0.19144056671991 0.25000000000000 28.085 > 22 87 Si 0.12312934525311 0.69144056671991 0.25000000000000 28.085 > 22 88 Si 0.62312934525311 0.69144056671991 0.25000000000000 28.085 > 22 89 Si 0.06831122146680 0.37687065474689 0.25000000000000 28.085 > 23 90 Si 0.56831122146680 0.37687065474689 0.25000000000000 28.085 > 23 91 Si 0.06831122146680 0.87687065474689 0.25000000000000 28.085 > 23 92 Si 0.56831122146680 0.87687065474689 0.25000000000000 28.085 > 23 93 Si 0.19144056671991 0.06831122146680 0.75000000000000 28.085 > 24 94 Si 0.69144056671991 0.06831122146680 0.75000000000000 28.085 > 24 95 Si 0.19144056671991 0.56831122146680 0.75000000000000 28.085 > 24 96 Si 0.69144056671991 0.56831122146680 0.75000000000000 28.085 > 24 *97 Rb 0.16666666666667 0.33333333333333 0.94144585557846 85.468 > 25 98 Rb 0.66666666666667 0.33333333333333 0.94144585557846 85.468 > 25 99 Rb 0.16666666666667 0.83333333333333 0.94144585557846 85.468 > 25 100 Rb 0.66666666666667 0.83333333333333 0.94144585557846 85.468 > 25 101 Rb 0.33333333333333 0.16666666666667 0.44144585557846 85.468 > 26 102 Rb 0.83333333333333 0.16666666666667 0.44144585557846 85.468 > 26 103 Rb 0.33333333333333 0.66666666666667 0.44144585557846 85.468 > 26 104 Rb 0.83333333333333 0.66666666666667 0.44144585557846 85.468 > 26 105 Rb 0.16666666666667 0.33333333333333 0.55855414442154 85.468 > 27 106 Rb 0.66666666666667 0.33333333333333 0.55855414442154 85.468 > 27 107 Rb 0.16666666666667 0.83333333333333 0.55855414442154 85.468 > 27 108 Rb 0.66666666666667 0.83333333333333 0.55855414442154 85.468 > 27 109 Rb 0.33333333333333 0.16666666666667 0.05855414442154 85.468 > 28 110 Rb 0.83333333333333 0.16666666666667 0.05855414442154 85.468 > 28 111 Rb 0.33333333333333 0.66666666666667 0.05855414442154 85.468 > 28 112 Rb 0.83333333333333 0.66666666666667 0.05855414442154 85.468 > 28 *113 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 > 29 114 Sn 0.50000000000000 0.00000000000000 0.00000000000000 118.710 > 29 115 Sn 0.00000000000000 0.50000000000000 0.00000000000000 118.710 > 29 116 Sn 0.50000000000000 0.50000000000000 0.00000000000000 118.710 > 29 117 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 > 30 118 Sn 0.50000000000000 0.00000000000000 0.50000000000000 118.710 > 30 119 Sn 0.00000000000000 0.50000000000000 0.50000000000000 118.710 > 30 120 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8213008 0.0000011 0.0000000 -0.0000011 2.8213008 0.0000000 0.0000000 0.0000000 2.8469799 -------------------------- Born effective charges -------------------------- 1 O -1.8226268 -0.2913292 -0.6570960 -0.2598680 -1.4021026 -0.3687126 -0.4748686 -0.3524328 -2.1467869 2 O -1.7459090 0.3041611 -0.6478625 0.3356222 -1.4788204 0.3847056 -0.5426500 0.2350318 -2.1467869 3 O -1.2685582 -0.0600236 -0.0092336 -0.0285625 -1.9561712 -0.7534182 0.0677815 -0.5874646 -2.1467869 4 O -1.2685582 -0.0600236 0.0092336 -0.0285625 -1.9561712 0.7534182 -0.0677815 0.5874646 -2.1467869 5 O -1.7459090 0.3041611 0.6478625 0.3356222 -1.4788204 -0.3847056 0.5426500 -0.2350318 -2.1467869 6 O -1.8226268 -0.2913292 0.6570960 -0.2598680 -1.4021026 0.3687126 0.4748686 0.3524328 -2.1467869 7 O -1.8226268 -0.2913292 -0.6570960 -0.2598680 -1.4021026 -0.3687126 -0.4748686 -0.3524328 -2.1467869 8 O -1.7459090 0.3041611 -0.6478625 0.3356222 -1.4788204 0.3847056 -0.5426500 0.2350318 -2.1467869 9 O -1.2685582 -0.0600236 -0.0092336 -0.0285625 -1.9561712 -0.7534182 0.0677815 -0.5874646 -2.1467869 10 O -1.2685582 -0.0600236 0.0092336 -0.0285625 -1.9561712 0.7534182 -0.0677815 0.5874646 -2.1467869 11 O -1.7459090 0.3041611 0.6478625 0.3356222 -1.4788204 -0.3847056 0.5426500 -0.2350318 -2.1467869 12 O -1.8226268 -0.2913292 0.6570960 -0.2598680 -1.4021026 0.3687126 0.4748686 0.3524328 -2.1467869 13 O -1.4856988 -0.5311222 0.0000000 -0.3879889 -2.7294553 0.0000000 -0.0000000 0.0000000 -1.1650933 14 O -2.8165029 -0.3803512 0.0000000 -0.2372179 -1.3986512 0.0000000 -0.0000000 0.0000000 -1.1650933 15 O -2.0205294 0.6967735 0.0000000 0.8399068 -2.1946247 0.0000000 -0.0000000 0.0000000 -1.1650933 16 O -2.0205294 0.6967735 0.0000000 0.8399068 -2.1946247 0.0000000 -0.0000000 0.0000000 -1.1650933 17 O -2.8165029 -0.3803512 0.0000000 -0.2372179 -1.3986512 0.0000000 -0.0000000 0.0000000 -1.1650933 18 O -1.4856988 -0.5311222 0.0000000 -0.3879889 -2.7294553 0.0000000 -0.0000000 0.0000000 -1.1650933 19 Si 3.1771896 0.6381369 0.0000000 0.2462686 3.0588689 0.0000000 -0.0000000 0.0000000 3.1835695 20 Si 3.4714079 -0.0764016 0.0000000 -0.4682699 2.7646506 0.0000000 -0.0000000 0.0000000 3.1835695 21 Si 2.7054903 0.0260671 0.0000000 -0.3658011 3.5305682 0.0000000 -0.0000000 0.0000000 3.1835695 22 Si 2.7054903 0.0260671 0.0000000 -0.3658011 3.5305682 0.0000000 -0.0000000 0.0000000 3.1835695 23 Si 3.4714079 -0.0764016 0.0000000 -0.4682699 2.7646506 0.0000000 -0.0000000 0.0000000 3.1835695 24 Si 3.1771896 0.6381369 0.0000000 0.2462686 3.0588689 0.0000000 -0.0000000 0.0000000 3.1835695 25 Rb 1.3498649 0.0056492 0.0000000 -0.0056492 1.3498649 0.0000000 -0.0000000 0.0000000 1.1353888 26 Rb 1.3498649 0.0056492 0.0000000 -0.0056492 1.3498649 0.0000000 -0.0000000 0.0000000 1.1353888 27 Rb 1.3498649 0.0056492 0.0000000 -0.0056492 1.3498649 0.0000000 -0.0000000 0.0000000 1.1353888 28 Rb 1.3498649 0.0056492 0.0000000 -0.0056492 1.3498649 0.0000000 -0.0000000 0.0000000 1.1353888 29 Sn 3.9431017 -0.2900175 0.0000000 0.2900175 3.9431017 0.0000000 -0.0000000 0.0000000 4.5545149 30 Sn 3.9431017 -0.2900175 0.0000000 0.2900175 3.9431017 0.0000000 -0.0000000 0.0000000 4.5545149 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 16560/16560 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1440 Number of blocks in projector: 660 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: 740 Use submatrix version of eigh solver. (1) Block: 500 / 740 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 740 / 740 (1) 229 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 500 Use submatrix version of eigh solver. (1) Block: 500 / 500 (2) Block: 250 / 500 (2) 246 eigenvectors found. (2) Block: 500 / 500 (2) 246 eigenvectors found. (2) Complementary block size: 8 (2) Compute compressed projector. (2) Use standard solver. (2) 4 eigenvectors found. (1) 496 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 200 Use standard eigh solver. Tree of FC basis block matrices: - (1440, 1416), data: False |-- (200, 195), data: True |-- (500, 496), data: False |-- (500, 496), data: False |-- (500, 4), data: (500, 8) @ (8, 4) |-- (250, 246), data: True |-- (250, 246), data: True |-- (740, 725), data: False |-- (740, 11), data: (740, 26) @ (26, 11) |-- (240, 229), data: True |-- (500, 485), data: False |-- (500, 11), data: (500, 26) @ (26, 11) |-- (250, 236), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 100 / 320 - Time: 2.022 Solver_block: 200 / 320 - Time: 2.019 Solver_block: 300 / 320 - Time: 2.014 Solver_block: 320 / 320 - Time: 0.480 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.622 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 360/360 Permutation basis: 16560/16560 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1440 Number of blocks in projector: 660 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: 740 Use submatrix version of eigh solver. (1) Block: 500 / 740 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 11 eigenvectors found. (1) 485 eigenvectors found. (1) Block: 740 / 740 (1) 229 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 11 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 500 Use submatrix version of eigh solver. (1) Block: 500 / 500 (2) Block: 250 / 500 (2) 246 eigenvectors found. (2) Block: 500 / 500 (2) 246 eigenvectors found. (2) Complementary block size: 8 (2) Compute compressed projector. (2) Use standard solver. (2) 4 eigenvectors found. (1) 496 eigenvectors found. (1) Complementary block size: 4 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 200 Use standard eigh solver. Tree of FC basis block matrices: - (1440, 1416), data: False |-- (200, 195), data: True |-- (500, 496), data: False |-- (500, 496), data: False |-- (500, 4), data: (500, 8) @ (8, 4) |-- (250, 246), data: True |-- (250, 246), data: True |-- (740, 725), data: False |-- (740, 11), data: (740, 26) @ (26, 11) |-- (240, 229), data: True |-- (500, 485), data: False |-- (500, 11), data: (500, 26) @ (26, 11) |-- (250, 236), data: True |-- (250, 238), 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 03:15:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:15:12]------------------------- 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/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.017312790192818 0.000000000000000 0.000000000000000 b -3.508656395096409 6.077171142608440 0.000000000000000 c 0.000000000000000 0.000000000000000 10.123189240000000 Atomic positions (fractional): 1 O 0.25561572293439 0.03086581684425 0.61346644590646 15.999 2 O 0.03086581684425 0.77525009390986 0.11346644590646 15.999 3 O 0.22474990609014 0.25561572293439 0.11346644590646 15.999 4 O 0.77525009390986 0.74438427706561 0.61346644590646 15.999 5 O 0.96913418315575 0.22474990609014 0.61346644590646 15.999 6 O 0.74438427706561 0.96913418315575 0.11346644590646 15.999 7 O 0.74438427706561 0.96913418315575 0.38653355409354 15.999 8 O 0.96913418315575 0.22474990609014 0.88653355409354 15.999 9 O 0.77525009390986 0.74438427706561 0.88653355409354 15.999 10 O 0.22474990609014 0.25561572293439 0.38653355409354 15.999 11 O 0.03086581684425 0.77525009390986 0.38653355409354 15.999 12 O 0.25561572293439 0.03086581684425 0.88653355409354 15.999 13 O 0.49496314696154 0.40770250112871 0.75000000000000 15.999 14 O 0.40770250112871 0.91273935416717 0.25000000000000 15.999 15 O 0.08726064583283 0.49496314696154 0.25000000000000 15.999 16 O 0.91273935416717 0.50503685303846 0.75000000000000 15.999 17 O 0.59229749887129 0.08726064583283 0.75000000000000 15.999 18 O 0.50503685303846 0.59229749887129 0.25000000000000 15.999 19 Si 0.61711886656018 0.86337755706640 0.25000000000000 28.085 20 Si 0.86337755706640 0.24625869050622 0.75000000000000 28.085 21 Si 0.75374130949378 0.61711886656018 0.75000000000000 28.085 22 Si 0.24625869050622 0.38288113343982 0.25000000000000 28.085 23 Si 0.13662244293360 0.75374130949378 0.25000000000000 28.085 24 Si 0.38288113343982 0.13662244293360 0.75000000000000 28.085 25 Rb 0.33333333333333 0.66666666666667 0.94144585557846 85.468 26 Rb 0.66666666666667 0.33333333333333 0.44144585557846 85.468 27 Rb 0.33333333333333 0.66666666666667 0.55855414442154 85.468 28 Rb 0.66666666666667 0.33333333333333 0.05855414442154 85.468 29 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 30 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.034625580385637 0.000000000000000 0.000000000000000 b -7.017312790192818 12.154342285216879 0.000000000000000 c 0.000000000000000 0.000000000000000 10.123189240000000 Atomic positions (fractional): 1 O 0.12780786146719 0.01543290842213 0.61346644590646 15.999 > 1 2 O 0.62780786146719 0.01543290842213 0.61346644590646 15.999 > 1 3 O 0.12780786146719 0.51543290842213 0.61346644590646 15.999 > 1 4 O 0.62780786146719 0.51543290842213 0.61346644590646 15.999 > 1 5 O 0.01543290842213 0.38762504695493 0.11346644590646 15.999 > 5 6 O 0.51543290842213 0.38762504695493 0.11346644590646 15.999 > 5 7 O 0.01543290842213 0.88762504695493 0.11346644590646 15.999 > 5 8 O 0.51543290842213 0.88762504695493 0.11346644590646 15.999 > 5 9 O 0.11237495304507 0.12780786146719 0.11346644590646 15.999 > 9 10 O 0.61237495304507 0.12780786146719 0.11346644590646 15.999 > 9 11 O 0.11237495304507 0.62780786146719 0.11346644590646 15.999 > 9 12 O 0.61237495304507 0.62780786146719 0.11346644590646 15.999 > 9 13 O 0.38762504695493 0.37219213853281 0.61346644590646 15.999 > 13 14 O 0.88762504695493 0.37219213853281 0.61346644590646 15.999 > 13 15 O 0.38762504695493 0.87219213853281 0.61346644590646 15.999 > 13 16 O 0.88762504695493 0.87219213853281 0.61346644590646 15.999 > 13 17 O 0.48456709157787 0.11237495304507 0.61346644590646 15.999 > 17 18 O 0.98456709157787 0.11237495304507 0.61346644590646 15.999 > 17 19 O 0.48456709157787 0.61237495304507 0.61346644590646 15.999 > 17 20 O 0.98456709157787 0.61237495304507 0.61346644590646 15.999 > 17 21 O 0.37219213853281 0.48456709157787 0.11346644590646 15.999 > 21 22 O 0.87219213853281 0.48456709157787 0.11346644590646 15.999 > 21 23 O 0.37219213853281 0.98456709157787 0.11346644590646 15.999 > 21 24 O 0.87219213853281 0.98456709157787 0.11346644590646 15.999 > 21 25 O 0.37219213853281 0.48456709157787 0.38653355409354 15.999 > 25 26 O 0.87219213853281 0.48456709157787 0.38653355409354 15.999 > 25 27 O 0.37219213853281 0.98456709157787 0.38653355409354 15.999 > 25 28 O 0.87219213853281 0.98456709157787 0.38653355409354 15.999 > 25 29 O 0.48456709157787 0.11237495304507 0.88653355409354 15.999 > 29 30 O 0.98456709157787 0.11237495304507 0.88653355409354 15.999 > 29 31 O 0.48456709157787 0.61237495304507 0.88653355409354 15.999 > 29 32 O 0.98456709157787 0.61237495304507 0.88653355409354 15.999 > 29 33 O 0.38762504695493 0.37219213853281 0.88653355409354 15.999 > 33 34 O 0.88762504695493 0.37219213853281 0.88653355409354 15.999 > 33 35 O 0.38762504695493 0.87219213853281 0.88653355409354 15.999 > 33 36 O 0.88762504695493 0.87219213853281 0.88653355409354 15.999 > 33 37 O 0.11237495304507 0.12780786146719 0.38653355409354 15.999 > 37 38 O 0.61237495304507 0.12780786146719 0.38653355409354 15.999 > 37 39 O 0.11237495304507 0.62780786146719 0.38653355409354 15.999 > 37 40 O 0.61237495304507 0.62780786146719 0.38653355409354 15.999 > 37 41 O 0.01543290842213 0.38762504695493 0.38653355409354 15.999 > 41 42 O 0.51543290842213 0.38762504695493 0.38653355409354 15.999 > 41 43 O 0.01543290842213 0.88762504695493 0.38653355409354 15.999 > 41 44 O 0.51543290842213 0.88762504695493 0.38653355409354 15.999 > 41 45 O 0.12780786146719 0.01543290842213 0.88653355409354 15.999 > 45 46 O 0.62780786146719 0.01543290842213 0.88653355409354 15.999 > 45 47 O 0.12780786146719 0.51543290842213 0.88653355409354 15.999 > 45 48 O 0.62780786146719 0.51543290842213 0.88653355409354 15.999 > 45 49 O 0.24748157348077 0.20385125056436 0.75000000000000 15.999 > 49 50 O 0.74748157348077 0.20385125056436 0.75000000000000 15.999 > 49 51 O 0.24748157348077 0.70385125056436 0.75000000000000 15.999 > 49 52 O 0.74748157348077 0.70385125056436 0.75000000000000 15.999 > 49 53 O 0.20385125056436 0.45636967708358 0.25000000000000 15.999 > 53 54 O 0.70385125056436 0.45636967708358 0.25000000000000 15.999 > 53 55 O 0.20385125056436 0.95636967708358 0.25000000000000 15.999 > 53 56 O 0.70385125056436 0.95636967708358 0.25000000000000 15.999 > 53 57 O 0.04363032291642 0.24748157348077 0.25000000000000 15.999 > 57 58 O 0.54363032291642 0.24748157348077 0.25000000000000 15.999 > 57 59 O 0.04363032291642 0.74748157348077 0.25000000000000 15.999 > 57 60 O 0.54363032291642 0.74748157348077 0.25000000000000 15.999 > 57 61 O 0.45636967708358 0.25251842651923 0.75000000000000 15.999 > 61 62 O 0.95636967708358 0.25251842651923 0.75000000000000 15.999 > 61 63 O 0.45636967708358 0.75251842651923 0.75000000000000 15.999 > 61 64 O 0.95636967708358 0.75251842651923 0.75000000000000 15.999 > 61 65 O 0.29614874943564 0.04363032291642 0.75000000000000 15.999 > 65 66 O 0.79614874943564 0.04363032291642 0.75000000000000 15.999 > 65 67 O 0.29614874943564 0.54363032291642 0.75000000000000 15.999 > 65 68 O 0.79614874943564 0.54363032291642 0.75000000000000 15.999 > 65 69 O 0.25251842651923 0.29614874943564 0.25000000000000 15.999 > 69 70 O 0.75251842651923 0.29614874943564 0.25000000000000 15.999 > 69 71 O 0.25251842651923 0.79614874943564 0.25000000000000 15.999 > 69 72 O 0.75251842651923 0.79614874943564 0.25000000000000 15.999 > 69 73 Si 0.30855943328009 0.43168877853320 0.25000000000000 28.085 > 73 74 Si 0.80855943328009 0.43168877853320 0.25000000000000 28.085 > 73 75 Si 0.30855943328009 0.93168877853320 0.25000000000000 28.085 > 73 76 Si 0.80855943328009 0.93168877853320 0.25000000000000 28.085 > 73 77 Si 0.43168877853320 0.12312934525311 0.75000000000000 28.085 > 77 78 Si 0.93168877853320 0.12312934525311 0.75000000000000 28.085 > 77 79 Si 0.43168877853320 0.62312934525311 0.75000000000000 28.085 > 77 80 Si 0.93168877853320 0.62312934525311 0.75000000000000 28.085 > 77 81 Si 0.37687065474689 0.30855943328009 0.75000000000000 28.085 > 81 82 Si 0.87687065474689 0.30855943328009 0.75000000000000 28.085 > 81 83 Si 0.37687065474689 0.80855943328009 0.75000000000000 28.085 > 81 84 Si 0.87687065474689 0.80855943328009 0.75000000000000 28.085 > 81 85 Si 0.12312934525311 0.19144056671991 0.25000000000000 28.085 > 85 86 Si 0.62312934525311 0.19144056671991 0.25000000000000 28.085 > 85 87 Si 0.12312934525311 0.69144056671991 0.25000000000000 28.085 > 85 88 Si 0.62312934525311 0.69144056671991 0.25000000000000 28.085 > 85 89 Si 0.06831122146680 0.37687065474689 0.25000000000000 28.085 > 89 90 Si 0.56831122146680 0.37687065474689 0.25000000000000 28.085 > 89 91 Si 0.06831122146680 0.87687065474689 0.25000000000000 28.085 > 89 92 Si 0.56831122146680 0.87687065474689 0.25000000000000 28.085 > 89 93 Si 0.19144056671991 0.06831122146680 0.75000000000000 28.085 > 93 94 Si 0.69144056671991 0.06831122146680 0.75000000000000 28.085 > 93 95 Si 0.19144056671991 0.56831122146680 0.75000000000000 28.085 > 93 96 Si 0.69144056671991 0.56831122146680 0.75000000000000 28.085 > 93 97 Rb 0.16666666666667 0.33333333333333 0.94144585557846 85.468 > 97 98 Rb 0.66666666666667 0.33333333333333 0.94144585557846 85.468 > 97 99 Rb 0.16666666666667 0.83333333333333 0.94144585557846 85.468 > 97 100 Rb 0.66666666666667 0.83333333333333 0.94144585557846 85.468 > 97 101 Rb 0.33333333333333 0.16666666666667 0.44144585557846 85.468 > 101 102 Rb 0.83333333333333 0.16666666666667 0.44144585557846 85.468 > 101 103 Rb 0.33333333333333 0.66666666666667 0.44144585557846 85.468 > 101 104 Rb 0.83333333333333 0.66666666666667 0.44144585557846 85.468 > 101 105 Rb 0.16666666666667 0.33333333333333 0.55855414442154 85.468 > 105 106 Rb 0.66666666666667 0.33333333333333 0.55855414442154 85.468 > 105 107 Rb 0.16666666666667 0.83333333333333 0.55855414442154 85.468 > 105 108 Rb 0.66666666666667 0.83333333333333 0.55855414442154 85.468 > 105 109 Rb 0.33333333333333 0.16666666666667 0.05855414442154 85.468 > 109 110 Rb 0.83333333333333 0.16666666666667 0.05855414442154 85.468 > 109 111 Rb 0.33333333333333 0.66666666666667 0.05855414442154 85.468 > 109 112 Rb 0.83333333333333 0.66666666666667 0.05855414442154 85.468 > 109 113 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 > 113 114 Sn 0.50000000000000 0.00000000000000 0.00000000000000 118.710 > 113 115 Sn 0.00000000000000 0.50000000000000 0.00000000000000 118.710 > 113 116 Sn 0.50000000000000 0.50000000000000 0.00000000000000 118.710 > 113 117 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 > 117 118 Sn 0.50000000000000 0.00000000000000 0.50000000000000 118.710 > 117 119 Sn 0.00000000000000 0.50000000000000 0.50000000000000 118.710 > 117 120 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.8213008 0.0000011 0.0000000 -0.0000011 2.8213008 0.0000000 0.0000000 0.0000000 2.8469799 -------------------------- Born effective charges -------------------------- 1 O -1.8226268 -0.2913292 -0.6570960 -0.2598680 -1.4021026 -0.3687126 -0.4748686 -0.3524328 -2.1467869 2 O -1.7459090 0.3041611 -0.6478625 0.3356222 -1.4788204 0.3847056 -0.5426500 0.2350318 -2.1467869 3 O -1.2685582 -0.0600236 -0.0092336 -0.0285625 -1.9561712 -0.7534182 0.0677815 -0.5874646 -2.1467869 4 O -1.2685582 -0.0600236 0.0092336 -0.0285625 -1.9561712 0.7534182 -0.0677815 0.5874646 -2.1467869 5 O -1.7459090 0.3041611 0.6478625 0.3356222 -1.4788204 -0.3847056 0.5426500 -0.2350318 -2.1467869 6 O -1.8226268 -0.2913292 0.6570960 -0.2598680 -1.4021026 0.3687126 0.4748686 0.3524328 -2.1467869 7 O -1.8226268 -0.2913292 -0.6570960 -0.2598680 -1.4021026 -0.3687126 -0.4748686 -0.3524328 -2.1467869 8 O -1.7459090 0.3041611 -0.6478625 0.3356222 -1.4788204 0.3847056 -0.5426500 0.2350318 -2.1467869 9 O -1.2685582 -0.0600236 -0.0092336 -0.0285625 -1.9561712 -0.7534182 0.0677815 -0.5874646 -2.1467869 10 O -1.2685582 -0.0600236 0.0092336 -0.0285625 -1.9561712 0.7534182 -0.0677815 0.5874646 -2.1467869 11 O -1.7459090 0.3041611 0.6478625 0.3356222 -1.4788204 -0.3847056 0.5426500 -0.2350318 -2.1467869 12 O -1.8226268 -0.2913292 0.6570960 -0.2598680 -1.4021026 0.3687126 0.4748686 0.3524328 -2.1467869 13 O -1.4856988 -0.5311222 0.0000000 -0.3879889 -2.7294553 0.0000000 -0.0000000 0.0000000 -1.1650933 14 O -2.8165029 -0.3803512 0.0000000 -0.2372179 -1.3986512 0.0000000 -0.0000000 0.0000000 -1.1650933 15 O -2.0205294 0.6967735 0.0000000 0.8399068 -2.1946247 0.0000000 -0.0000000 0.0000000 -1.1650933 16 O -2.0205294 0.6967735 0.0000000 0.8399068 -2.1946247 0.0000000 -0.0000000 0.0000000 -1.1650933 17 O -2.8165029 -0.3803512 0.0000000 -0.2372179 -1.3986512 0.0000000 -0.0000000 0.0000000 -1.1650933 18 O -1.4856988 -0.5311222 0.0000000 -0.3879889 -2.7294553 0.0000000 -0.0000000 0.0000000 -1.1650933 19 Si 3.1771896 0.6381369 0.0000000 0.2462686 3.0588689 0.0000000 -0.0000000 0.0000000 3.1835695 20 Si 3.4714079 -0.0764016 0.0000000 -0.4682699 2.7646506 0.0000000 -0.0000000 0.0000000 3.1835695 21 Si 2.7054903 0.0260671 0.0000000 -0.3658011 3.5305682 0.0000000 -0.0000000 0.0000000 3.1835695 22 Si 2.7054903 0.0260671 0.0000000 -0.3658011 3.5305682 0.0000000 -0.0000000 0.0000000 3.1835695 23 Si 3.4714079 -0.0764016 0.0000000 -0.4682699 2.7646506 0.0000000 -0.0000000 0.0000000 3.1835695 24 Si 3.1771896 0.6381369 0.0000000 0.2462686 3.0588689 0.0000000 -0.0000000 0.0000000 3.1835695 25 Rb 1.3498649 0.0056492 0.0000000 -0.0056492 1.3498649 0.0000000 -0.0000000 0.0000000 1.1353888 26 Rb 1.3498649 0.0056492 0.0000000 -0.0056492 1.3498649 0.0000000 -0.0000000 0.0000000 1.1353888 27 Rb 1.3498649 0.0056492 0.0000000 -0.0056492 1.3498649 0.0000000 -0.0000000 0.0000000 1.1353888 28 Rb 1.3498649 0.0056492 0.0000000 -0.0056492 1.3498649 0.0000000 -0.0000000 0.0000000 1.1353888 29 Sn 3.9431017 -0.2900175 0.0000000 0.2900175 3.9431017 0.0000000 -0.0000000 0.0000000 4.5545149 30 Sn 3.9431017 -0.2900175 0.0000000 0.2900175 3.9431017 0.0000000 -0.0000000 0.0000000 4.5545149 ---------------------------------------------------------------------------- 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-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[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-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[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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: 0.00000071 (yyy) 0.00000071 (yyy) 0.00000071 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000239 (yx) 0.00000239 (yx) 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 03:15:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 03:15:33]------------------------- 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/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.017312790192818 0.000000000000000 0.000000000000000 b -3.508656395096409 6.077171142608440 0.000000000000000 c 0.000000000000000 0.000000000000000 10.123189240000000 Atomic positions (fractional): 1 O 0.25561572293439 0.03086581684425 0.61346644590646 15.999 2 O 0.03086581684425 0.77525009390986 0.11346644590646 15.999 3 O 0.22474990609014 0.25561572293439 0.11346644590646 15.999 4 O 0.77525009390986 0.74438427706561 0.61346644590646 15.999 5 O 0.96913418315575 0.22474990609014 0.61346644590646 15.999 6 O 0.74438427706561 0.96913418315575 0.11346644590646 15.999 7 O 0.74438427706561 0.96913418315575 0.38653355409354 15.999 8 O 0.96913418315575 0.22474990609014 0.88653355409354 15.999 9 O 0.77525009390986 0.74438427706561 0.88653355409354 15.999 10 O 0.22474990609014 0.25561572293439 0.38653355409354 15.999 11 O 0.03086581684425 0.77525009390986 0.38653355409354 15.999 12 O 0.25561572293439 0.03086581684425 0.88653355409354 15.999 13 O 0.49496314696154 0.40770250112871 0.75000000000000 15.999 14 O 0.40770250112871 0.91273935416717 0.25000000000000 15.999 15 O 0.08726064583283 0.49496314696154 0.25000000000000 15.999 16 O 0.91273935416717 0.50503685303846 0.75000000000000 15.999 17 O 0.59229749887129 0.08726064583283 0.75000000000000 15.999 18 O 0.50503685303846 0.59229749887129 0.25000000000000 15.999 19 Si 0.61711886656018 0.86337755706640 0.25000000000000 28.085 20 Si 0.86337755706640 0.24625869050622 0.75000000000000 28.085 21 Si 0.75374130949378 0.61711886656018 0.75000000000000 28.085 22 Si 0.24625869050622 0.38288113343982 0.25000000000000 28.085 23 Si 0.13662244293360 0.75374130949378 0.25000000000000 28.085 24 Si 0.38288113343982 0.13662244293360 0.75000000000000 28.085 25 Rb 0.33333333333333 0.66666666666667 0.94144585557846 85.468 26 Rb 0.66666666666667 0.33333333333333 0.44144585557846 85.468 27 Rb 0.33333333333333 0.66666666666667 0.55855414442154 85.468 28 Rb 0.66666666666667 0.33333333333333 0.05855414442154 85.468 29 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 30 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.034625580385637 0.000000000000000 0.000000000000000 b -7.017312790192818 12.154342285216879 0.000000000000000 c 0.000000000000000 0.000000000000000 10.123189240000000 Atomic positions (fractional): 1 O 0.12780786146719 0.01543290842213 0.61346644590646 15.999 > 1 2 O 0.62780786146719 0.01543290842213 0.61346644590646 15.999 > 1 3 O 0.12780786146719 0.51543290842213 0.61346644590646 15.999 > 1 4 O 0.62780786146719 0.51543290842213 0.61346644590646 15.999 > 1 5 O 0.01543290842213 0.38762504695493 0.11346644590646 15.999 > 5 6 O 0.51543290842213 0.38762504695493 0.11346644590646 15.999 > 5 7 O 0.01543290842213 0.88762504695493 0.11346644590646 15.999 > 5 8 O 0.51543290842213 0.88762504695493 0.11346644590646 15.999 > 5 9 O 0.11237495304507 0.12780786146719 0.11346644590646 15.999 > 9 10 O 0.61237495304507 0.12780786146719 0.11346644590646 15.999 > 9 11 O 0.11237495304507 0.62780786146719 0.11346644590646 15.999 > 9 12 O 0.61237495304507 0.62780786146719 0.11346644590646 15.999 > 9 13 O 0.38762504695493 0.37219213853281 0.61346644590646 15.999 > 13 14 O 0.88762504695493 0.37219213853281 0.61346644590646 15.999 > 13 15 O 0.38762504695493 0.87219213853281 0.61346644590646 15.999 > 13 16 O 0.88762504695493 0.87219213853281 0.61346644590646 15.999 > 13 17 O 0.48456709157787 0.11237495304507 0.61346644590646 15.999 > 17 18 O 0.98456709157787 0.11237495304507 0.61346644590646 15.999 > 17 19 O 0.48456709157787 0.61237495304507 0.61346644590646 15.999 > 17 20 O 0.98456709157787 0.61237495304507 0.61346644590646 15.999 > 17 21 O 0.37219213853281 0.48456709157787 0.11346644590646 15.999 > 21 22 O 0.87219213853281 0.48456709157787 0.11346644590646 15.999 > 21 23 O 0.37219213853281 0.98456709157787 0.11346644590646 15.999 > 21 24 O 0.87219213853281 0.98456709157787 0.11346644590646 15.999 > 21 25 O 0.37219213853281 0.48456709157787 0.38653355409354 15.999 > 25 26 O 0.87219213853281 0.48456709157787 0.38653355409354 15.999 > 25 27 O 0.37219213853281 0.98456709157787 0.38653355409354 15.999 > 25 28 O 0.87219213853281 0.98456709157787 0.38653355409354 15.999 > 25 29 O 0.48456709157787 0.11237495304507 0.88653355409354 15.999 > 29 30 O 0.98456709157787 0.11237495304507 0.88653355409354 15.999 > 29 31 O 0.48456709157787 0.61237495304507 0.88653355409354 15.999 > 29 32 O 0.98456709157787 0.61237495304507 0.88653355409354 15.999 > 29 33 O 0.38762504695493 0.37219213853281 0.88653355409354 15.999 > 33 34 O 0.88762504695493 0.37219213853281 0.88653355409354 15.999 > 33 35 O 0.38762504695493 0.87219213853281 0.88653355409354 15.999 > 33 36 O 0.88762504695493 0.87219213853281 0.88653355409354 15.999 > 33 37 O 0.11237495304507 0.12780786146719 0.38653355409354 15.999 > 37 38 O 0.61237495304507 0.12780786146719 0.38653355409354 15.999 > 37 39 O 0.11237495304507 0.62780786146719 0.38653355409354 15.999 > 37 40 O 0.61237495304507 0.62780786146719 0.38653355409354 15.999 > 37 41 O 0.01543290842213 0.38762504695493 0.38653355409354 15.999 > 41 42 O 0.51543290842213 0.38762504695493 0.38653355409354 15.999 > 41 43 O 0.01543290842213 0.88762504695493 0.38653355409354 15.999 > 41 44 O 0.51543290842213 0.88762504695493 0.38653355409354 15.999 > 41 45 O 0.12780786146719 0.01543290842213 0.88653355409354 15.999 > 45 46 O 0.62780786146719 0.01543290842213 0.88653355409354 15.999 > 45 47 O 0.12780786146719 0.51543290842213 0.88653355409354 15.999 > 45 48 O 0.62780786146719 0.51543290842213 0.88653355409354 15.999 > 45 49 O 0.24748157348077 0.20385125056436 0.75000000000000 15.999 > 49 50 O 0.74748157348077 0.20385125056436 0.75000000000000 15.999 > 49 51 O 0.24748157348077 0.70385125056436 0.75000000000000 15.999 > 49 52 O 0.74748157348077 0.70385125056436 0.75000000000000 15.999 > 49 53 O 0.20385125056436 0.45636967708358 0.25000000000000 15.999 > 53 54 O 0.70385125056436 0.45636967708358 0.25000000000000 15.999 > 53 55 O 0.20385125056436 0.95636967708358 0.25000000000000 15.999 > 53 56 O 0.70385125056436 0.95636967708358 0.25000000000000 15.999 > 53 57 O 0.04363032291642 0.24748157348077 0.25000000000000 15.999 > 57 58 O 0.54363032291642 0.24748157348077 0.25000000000000 15.999 > 57 59 O 0.04363032291642 0.74748157348077 0.25000000000000 15.999 > 57 60 O 0.54363032291642 0.74748157348077 0.25000000000000 15.999 > 57 61 O 0.45636967708358 0.25251842651923 0.75000000000000 15.999 > 61 62 O 0.95636967708358 0.25251842651923 0.75000000000000 15.999 > 61 63 O 0.45636967708358 0.75251842651923 0.75000000000000 15.999 > 61 64 O 0.95636967708358 0.75251842651923 0.75000000000000 15.999 > 61 65 O 0.29614874943564 0.04363032291642 0.75000000000000 15.999 > 65 66 O 0.79614874943564 0.04363032291642 0.75000000000000 15.999 > 65 67 O 0.29614874943564 0.54363032291642 0.75000000000000 15.999 > 65 68 O 0.79614874943564 0.54363032291642 0.75000000000000 15.999 > 65 69 O 0.25251842651923 0.29614874943564 0.25000000000000 15.999 > 69 70 O 0.75251842651923 0.29614874943564 0.25000000000000 15.999 > 69 71 O 0.25251842651923 0.79614874943564 0.25000000000000 15.999 > 69 72 O 0.75251842651923 0.79614874943564 0.25000000000000 15.999 > 69 73 Si 0.30855943328009 0.43168877853320 0.25000000000000 28.085 > 73 74 Si 0.80855943328009 0.43168877853320 0.25000000000000 28.085 > 73 75 Si 0.30855943328009 0.93168877853320 0.25000000000000 28.085 > 73 76 Si 0.80855943328009 0.93168877853320 0.25000000000000 28.085 > 73 77 Si 0.43168877853320 0.12312934525311 0.75000000000000 28.085 > 77 78 Si 0.93168877853320 0.12312934525311 0.75000000000000 28.085 > 77 79 Si 0.43168877853320 0.62312934525311 0.75000000000000 28.085 > 77 80 Si 0.93168877853320 0.62312934525311 0.75000000000000 28.085 > 77 81 Si 0.37687065474689 0.30855943328009 0.75000000000000 28.085 > 81 82 Si 0.87687065474689 0.30855943328009 0.75000000000000 28.085 > 81 83 Si 0.37687065474689 0.80855943328009 0.75000000000000 28.085 > 81 84 Si 0.87687065474689 0.80855943328009 0.75000000000000 28.085 > 81 85 Si 0.12312934525311 0.19144056671991 0.25000000000000 28.085 > 85 86 Si 0.62312934525311 0.19144056671991 0.25000000000000 28.085 > 85 87 Si 0.12312934525311 0.69144056671991 0.25000000000000 28.085 > 85 88 Si 0.62312934525311 0.69144056671991 0.25000000000000 28.085 > 85 89 Si 0.06831122146680 0.37687065474689 0.25000000000000 28.085 > 89 90 Si 0.56831122146680 0.37687065474689 0.25000000000000 28.085 > 89 91 Si 0.06831122146680 0.87687065474689 0.25000000000000 28.085 > 89 92 Si 0.56831122146680 0.87687065474689 0.25000000000000 28.085 > 89 93 Si 0.19144056671991 0.06831122146680 0.75000000000000 28.085 > 93 94 Si 0.69144056671991 0.06831122146680 0.75000000000000 28.085 > 93 95 Si 0.19144056671991 0.56831122146680 0.75000000000000 28.085 > 93 96 Si 0.69144056671991 0.56831122146680 0.75000000000000 28.085 > 93 97 Rb 0.16666666666667 0.33333333333333 0.94144585557846 85.468 > 97 98 Rb 0.66666666666667 0.33333333333333 0.94144585557846 85.468 > 97 99 Rb 0.16666666666667 0.83333333333333 0.94144585557846 85.468 > 97 100 Rb 0.66666666666667 0.83333333333333 0.94144585557846 85.468 > 97 101 Rb 0.33333333333333 0.16666666666667 0.44144585557846 85.468 > 101 102 Rb 0.83333333333333 0.16666666666667 0.44144585557846 85.468 > 101 103 Rb 0.33333333333333 0.66666666666667 0.44144585557846 85.468 > 101 104 Rb 0.83333333333333 0.66666666666667 0.44144585557846 85.468 > 101 105 Rb 0.16666666666667 0.33333333333333 0.55855414442154 85.468 > 105 106 Rb 0.66666666666667 0.33333333333333 0.55855414442154 85.468 > 105 107 Rb 0.16666666666667 0.83333333333333 0.55855414442154 85.468 > 105 108 Rb 0.66666666666667 0.83333333333333 0.55855414442154 85.468 > 105 109 Rb 0.33333333333333 0.16666666666667 0.05855414442154 85.468 > 109 110 Rb 0.83333333333333 0.16666666666667 0.05855414442154 85.468 > 109 111 Rb 0.33333333333333 0.66666666666667 0.05855414442154 85.468 > 109 112 Rb 0.83333333333333 0.66666666666667 0.05855414442154 85.468 > 109 113 Sn 0.00000000000000 0.00000000000000 0.00000000000000 118.710 > 113 114 Sn 0.50000000000000 0.00000000000000 0.00000000000000 118.710 > 113 115 Sn 0.00000000000000 0.50000000000000 0.00000000000000 118.710 > 113 116 Sn 0.50000000000000 0.50000000000000 0.00000000000000 118.710 > 113 117 Sn 0.00000000000000 0.00000000000000 0.50000000000000 118.710 > 117 118 Sn 0.50000000000000 0.00000000000000 0.50000000000000 118.710 > 117 119 Sn 0.00000000000000 0.50000000000000 0.50000000000000 118.710 > 117 120 Sn 0.50000000000000 0.50000000000000 0.50000000000000 118.710 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.8213008 0.0000011 0.0000000 -0.0000011 2.8213008 0.0000000 0.0000000 0.0000000 2.8469799 -------------------------- Born effective charges -------------------------- 1 O -1.8226268 -0.2913292 -0.6570960 -0.2598680 -1.4021026 -0.3687126 -0.4748686 -0.3524328 -2.1467869 2 O -1.7459090 0.3041611 -0.6478625 0.3356222 -1.4788204 0.3847056 -0.5426500 0.2350318 -2.1467869 3 O -1.2685582 -0.0600236 -0.0092336 -0.0285625 -1.9561712 -0.7534182 0.0677815 -0.5874646 -2.1467869 4 O -1.2685582 -0.0600236 0.0092336 -0.0285625 -1.9561712 0.7534182 -0.0677815 0.5874646 -2.1467869 5 O -1.7459090 0.3041611 0.6478625 0.3356222 -1.4788204 -0.3847056 0.5426500 -0.2350318 -2.1467869 6 O -1.8226268 -0.2913292 0.6570960 -0.2598680 -1.4021026 0.3687126 0.4748686 0.3524328 -2.1467869 7 O -1.8226268 -0.2913292 -0.6570960 -0.2598680 -1.4021026 -0.3687126 -0.4748686 -0.3524328 -2.1467869 8 O -1.7459090 0.3041611 -0.6478625 0.3356222 -1.4788204 0.3847056 -0.5426500 0.2350318 -2.1467869 9 O -1.2685582 -0.0600236 -0.0092336 -0.0285625 -1.9561712 -0.7534182 0.0677815 -0.5874646 -2.1467869 10 O -1.2685582 -0.0600236 0.0092336 -0.0285625 -1.9561712 0.7534182 -0.0677815 0.5874646 -2.1467869 11 O -1.7459090 0.3041611 0.6478625 0.3356222 -1.4788204 -0.3847056 0.5426500 -0.2350318 -2.1467869 12 O -1.8226268 -0.2913292 0.6570960 -0.2598680 -1.4021026 0.3687126 0.4748686 0.3524328 -2.1467869 13 O -1.4856988 -0.5311222 0.0000000 -0.3879889 -2.7294553 0.0000000 -0.0000000 0.0000000 -1.1650933 14 O -2.8165029 -0.3803512 0.0000000 -0.2372179 -1.3986512 0.0000000 -0.0000000 0.0000000 -1.1650933 15 O -2.0205294 0.6967735 0.0000000 0.8399068 -2.1946247 0.0000000 -0.0000000 0.0000000 -1.1650933 16 O -2.0205294 0.6967735 0.0000000 0.8399068 -2.1946247 0.0000000 -0.0000000 0.0000000 -1.1650933 17 O -2.8165029 -0.3803512 0.0000000 -0.2372179 -1.3986512 0.0000000 -0.0000000 0.0000000 -1.1650933 18 O -1.4856988 -0.5311222 0.0000000 -0.3879889 -2.7294553 0.0000000 -0.0000000 0.0000000 -1.1650933 19 Si 3.1771896 0.6381369 0.0000000 0.2462686 3.0588689 0.0000000 -0.0000000 0.0000000 3.1835695 20 Si 3.4714079 -0.0764016 0.0000000 -0.4682699 2.7646506 0.0000000 -0.0000000 0.0000000 3.1835695 21 Si 2.7054903 0.0260671 0.0000000 -0.3658011 3.5305682 0.0000000 -0.0000000 0.0000000 3.1835695 22 Si 2.7054903 0.0260671 0.0000000 -0.3658011 3.5305682 0.0000000 -0.0000000 0.0000000 3.1835695 23 Si 3.4714079 -0.0764016 0.0000000 -0.4682699 2.7646506 0.0000000 -0.0000000 0.0000000 3.1835695 24 Si 3.1771896 0.6381369 0.0000000 0.2462686 3.0588689 0.0000000 -0.0000000 0.0000000 3.1835695 25 Rb 1.3498649 0.0056492 0.0000000 -0.0056492 1.3498649 0.0000000 -0.0000000 0.0000000 1.1353888 26 Rb 1.3498649 0.0056492 0.0000000 -0.0056492 1.3498649 0.0000000 -0.0000000 0.0000000 1.1353888 27 Rb 1.3498649 0.0056492 0.0000000 -0.0056492 1.3498649 0.0000000 -0.0000000 0.0000000 1.1353888 28 Rb 1.3498649 0.0056492 0.0000000 -0.0056492 1.3498649 0.0000000 -0.0000000 0.0000000 1.1353888 29 Sn 3.9431017 -0.2900175 0.0000000 0.2900175 3.9431017 0.0000000 -0.0000000 0.0000000 4.5545149 30 Sn 3.9431017 -0.2900175 0.0000000 0.2900175 3.9431017 0.0000000 -0.0000000 0.0000000 4.5545149 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000071 (yyy) 0.00000071 (yyy) 0.00000071 (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 ... [ 8 8 5 ] 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: 0.55, Number of G-points: 299, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 36 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 2.016 ( 0.000 0.000 0.000) 0.000 2.048 ( 0.000 0.000 0.000) 0.000 2.048 ( 0.000 0.000 0.000) 0.000 2.315 ( 0.000 0.000 0.000) 0.000 2.315 ( 0.000 0.000 0.000) 0.000 2.431 ( 0.000 0.000 0.000) 0.000 2.435 ( 0.000 0.000 0.000) 0.000 2.510 ( 0.000 0.000 0.000) 0.000 2.510 ( 0.000 0.000 0.000) 0.000 2.604 ( 0.000 0.000 0.000) 0.000 2.828 ( 0.000 0.000 0.000) 0.000 2.828 ( 0.000 0.000 0.000) 0.000 3.054 ( 0.000 0.000 0.000) 0.000 3.054 ( 0.000 0.000 0.000) 0.000 3.740 ( 0.000 0.000 0.000) 0.000 3.740 ( 0.000 0.000 0.000) 0.000 3.984 ( 0.000 0.000 0.000) 0.000 4.533 ( 0.000 0.000 0.000) 0.000 4.533 ( 0.000 0.000 0.000) 0.000 5.218 ( 0.000 0.000 0.000) 0.000 5.218 ( 0.000 0.000 0.000) 0.000 5.248 ( 0.000 0.000 0.000) 0.000 5.266 ( 0.000 0.000 0.000) 0.000 5.273 ( 0.000 0.000 0.000) 0.000 5.873 ( 0.000 0.000 0.000) 0.000 5.873 ( 0.000 0.000 0.000) 0.000 6.117 ( 0.000 0.000 0.000) 0.000 6.117 ( 0.000 0.000 0.000) 0.000 6.246 ( 0.000 0.000 0.000) 0.000 6.246 ( 0.000 0.000 0.000) 0.000 6.951 ( 0.000 0.000 0.000) 0.000 6.972 ( 0.000 0.000 0.000) 0.000 7.387 ( 0.000 0.000 0.000) 0.000 7.993 ( 0.000 0.000 0.000) 0.000 7.993 ( 0.000 0.000 0.000) 0.000 8.640 ( 0.000 0.000 0.000) 0.000 8.640 ( 0.000 0.000 0.000) 0.000 9.756 ( 0.000 0.000 0.000) 0.000 9.804 ( 0.000 0.000 0.000) 0.000 10.088 ( 0.000 0.000 0.000) 0.000 10.363 ( 0.000 0.000 0.000) 0.000 10.363 ( 0.000 0.000 0.000) 0.000 10.507 ( 0.000 0.000 0.000) 0.000 10.597 ( 0.000 0.000 0.000) 0.000 10.597 ( 0.000 0.000 0.000) 0.000 10.962 ( 0.000 0.000 0.000) 0.000 10.962 ( 0.000 0.000 0.000) 0.000 11.152 ( 0.000 0.000 0.000) 0.000 11.152 ( 0.000 0.000 0.000) 0.000 11.954 ( 0.000 0.000 0.000) 0.000 11.954 ( 0.000 0.000 0.000) 0.000 12.616 ( 0.000 0.000 0.000) 0.000 12.616 ( 0.000 0.000 0.000) 0.000 13.609 ( 0.000 0.000 0.000) 0.000 13.673 ( 0.000 0.000 0.000) 0.000 14.693 ( 0.000 0.000 0.000) 0.000 14.693 ( 0.000 0.000 0.000) 0.000 15.480 ( 0.000 0.000 0.000) 0.000 15.480 ( 0.000 0.000 0.000) 0.000 15.821 ( 0.000 0.000 0.000) 0.000 15.945 ( 0.000 0.000 0.000) 0.000 16.207 ( 0.000 0.000 0.000) 0.000 16.564 ( 0.000 0.000 0.000) 0.000 18.067 ( 0.000 0.000 0.000) 0.000 18.232 ( 0.000 0.000 0.000) 0.000 21.079 ( 0.000 0.000 0.000) 0.000 21.079 ( 0.000 0.000 0.000) 0.000 21.156 ( 0.000 0.000 0.000) 0.000 21.156 ( 0.000 0.000 0.000) 0.000 27.158 ( 0.000 0.000 0.000) 0.000 27.158 ( 0.000 0.000 0.000) 0.000 27.680 ( 0.000 0.000 0.000) 0.000 27.741 ( 0.000 0.000 0.000) 0.000 28.053 ( 0.000 0.000 0.000) 0.000 28.053 ( 0.000 0.000 0.000) 0.000 29.156 ( 0.000 0.000 0.000) 0.000 29.156 ( 0.000 0.000 0.000) 0.000 29.615 ( 0.000 0.000 0.000) 0.000 29.615 ( 0.000 0.000 0.000) 0.000 29.671 ( 0.000 0.000 0.000) 0.000 29.671 ( 0.000 0.000 0.000) 0.000 29.977 ( 0.000 0.000 0.000) 0.000 30.044 ( 0.000 0.000 0.000) 0.000 30.262 ( 0.000 0.000 0.000) 0.000 30.262 ( 0.000 0.000 0.000) 0.000 30.877 ( 0.000 0.000 0.000) 0.000 33.826 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.639 ( 26.201 15.145 0.000) 30.263 0.688 ( 27.840 16.080 0.000) 32.150 1.151 ( 47.337 27.322 0.000) 54.656 1.887 ( -9.745 -5.291 0.000) 11.089 2.050 ( 0.131 -0.110 0.000) 0.171 2.093 ( 1.091 0.588 0.000) 1.240 2.136 ( -9.424 -6.001 0.000) 11.173 2.289 ( -2.109 -1.269 0.000) 2.461 2.419 ( -1.265 -0.733 0.000) 1.462 2.467 ( -1.534 -0.606 0.000) 1.650 2.484 ( -1.459 -1.959 0.000) 2.442 2.512 ( -0.388 0.835 0.000) 0.921 2.608 ( 0.245 -0.220 0.000) 0.329 2.859 ( 2.402 1.906 0.000) 3.067 2.984 ( -7.515 -3.282 0.000) 8.200 3.075 ( 1.506 1.060 0.000) 1.841 3.178 ( -4.815 -2.934 0.000) 5.639 3.321 ( -14.225 -9.869 0.000) 17.314 3.758 ( 0.148 0.834 0.000) 0.847 4.418 ( 18.034 10.133 0.000) 20.686 4.516 ( -0.364 -3.565 0.000) 3.583 4.553 ( -1.035 2.806 0.000) 2.991 5.031 ( -13.045 -8.658 0.000) 15.657 5.115 ( -11.550 -1.255 0.000) 11.618 5.262 ( 4.391 -2.953 0.000) 5.291 5.294 ( 2.268 4.314 0.000) 4.874 5.321 ( 6.537 0.804 0.000) 6.586 5.783 ( -5.884 0.536 0.000) 5.908 5.887 ( 2.732 -0.808 0.000) 2.849 6.176 ( 4.078 1.185 0.000) 4.247 6.271 ( 0.231 0.184 0.000) 0.295 6.271 ( 8.959 6.189 0.000) 10.889 6.396 ( -2.421 -1.422 0.000) 2.807 6.954 ( -1.617 -1.059 0.000) 1.933 6.975 ( 1.365 0.857 0.000) 1.611 7.228 ( -11.433 -6.602 0.000) 13.203 7.992 ( -0.420 -0.067 0.000) 0.425 8.022 ( 2.011 0.967 0.000) 2.231 8.522 ( -12.304 -6.871 0.000) 14.093 8.862 ( -8.591 -5.435 0.000) 10.165 9.640 ( -11.804 -6.926 0.000) 13.686 9.951 ( 10.375 6.250 0.000) 12.112 10.065 ( -2.284 -1.290 0.000) 2.623 10.320 ( -2.656 -2.619 0.000) 3.731 10.360 ( -1.188 1.405 0.000) 1.840 10.443 ( -1.234 -2.048 0.000) 2.391 10.625 ( 1.358 1.263 0.000) 1.855 10.682 ( 4.420 2.378 0.000) 5.019 10.933 ( -2.010 -1.374 0.000) 2.435 11.139 ( -1.488 -0.127 0.000) 1.494 11.320 ( 13.064 3.469 0.000) 13.516 11.509 ( 0.272 7.043 0.000) 7.049 12.070 ( 15.303 -5.192 0.000) 16.159 12.167 ( 10.366 16.617 0.000) 19.585 12.594 ( -0.994 -0.396 0.000) 1.070 13.461 ( -2.913 -1.922 0.000) 3.490 13.604 ( -0.013 0.126 0.000) 0.127 13.719 ( 2.531 1.467 0.000) 2.925 14.694 ( 0.171 -0.005 0.000) 0.171 14.769 ( 5.956 3.559 0.000) 6.939 15.424 ( -4.079 -2.354 0.000) 4.710 15.492 ( 0.956 0.525 0.000) 1.091 15.808 ( -1.063 -0.613 0.000) 1.227 15.911 ( -2.764 -1.593 0.000) 3.190 16.167 ( -3.235 -1.856 0.000) 3.729 16.596 ( 2.204 1.269 0.000) 2.543 18.058 ( -0.798 -0.438 0.000) 0.910 18.156 ( -5.818 -3.359 0.000) 6.718 21.031 ( -2.944 -2.560 0.000) 3.901 21.125 ( 1.789 4.694 0.000) 5.023 21.161 ( 1.331 -2.174 0.000) 2.549 21.801 ( -3.534 -1.888 0.000) 4.007 27.158 ( -0.409 0.691 0.000) 0.803 27.220 ( 5.416 2.207 0.000) 5.849 27.677 ( -0.212 -0.122 0.000) 0.245 27.729 ( -0.926 -0.533 0.000) 1.068 28.039 ( -1.049 -0.621 0.000) 1.219 29.023 ( 3.268 1.685 0.000) 3.677 29.157 ( 0.062 0.039 0.000) 0.073 29.165 ( 0.743 0.426 0.000) 0.856 29.627 ( 0.951 1.376 0.000) 1.672 29.694 ( 1.577 4.416 0.000) 4.689 29.698 ( 6.841 -0.234 0.000) 6.845 29.969 ( -0.603 -0.348 0.000) 0.696 30.024 ( -1.506 -0.862 0.000) 1.735 30.264 ( 0.169 0.104 0.000) 0.199 30.290 ( 2.254 1.296 0.000) 2.600 30.827 ( -4.002 -2.312 0.000) 4.622 31.482 ( 0.591 0.381 0.000) 0.704 33.726 ( -7.943 -4.586 0.000) 9.172 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.202 ( 17.177 10.670 0.000) 20.221 1.292 ( 22.165 13.251 0.000) 25.824 1.542 ( -13.673 -8.873 0.000) 16.300 1.974 ( -1.964 -6.120 0.000) 6.427 2.035 ( -2.240 -0.988 0.000) 2.448 2.096 ( 0.248 -0.606 0.000) 0.654 2.167 ( 32.318 16.427 0.000) 36.253 2.225 ( -3.155 -0.323 0.000) 3.172 2.362 ( -6.852 -0.912 0.000) 6.913 2.363 ( -1.490 0.615 0.000) 1.612 2.446 ( 0.325 -0.765 0.000) 0.831 2.509 ( -0.865 1.020 0.000) 1.338 2.592 ( -1.297 -1.398 0.000) 1.907 2.755 ( -11.774 -2.372 0.000) 12.010 2.946 ( 4.697 2.541 0.000) 5.340 3.092 ( -5.628 6.594 0.000) 8.669 3.132 ( 4.728 3.185 0.000) 5.701 3.166 ( 5.957 -12.420 0.000) 13.775 3.668 ( -10.415 -4.309 0.000) 11.271 4.425 ( -2.352 -9.689 0.000) 9.970 4.514 ( -6.565 3.621 0.000) 7.497 4.597 ( -9.636 -1.742 0.000) 9.792 4.790 ( -4.541 -0.260 0.000) 4.548 4.935 ( 2.290 -1.290 0.000) 2.628 5.298 ( 3.937 -5.329 0.000) 6.626 5.418 ( 2.309 11.270 0.000) 11.504 5.536 ( 15.540 0.735 0.000) 15.557 5.730 ( -3.731 2.577 0.000) 4.534 5.993 ( 6.653 4.993 0.000) 8.318 6.098 ( -14.153 -7.438 0.000) 15.989 6.276 ( 7.090 0.223 0.000) 7.093 6.437 ( 4.656 0.488 0.000) 4.682 6.451 ( 3.010 5.647 0.000) 6.399 6.888 ( -2.971 -3.069 0.000) 4.271 6.956 ( -9.878 -4.651 0.000) 10.918 6.988 ( -0.760 -0.367 0.000) 0.844 7.947 ( -5.593 -2.820 0.000) 6.264 8.065 ( 1.197 1.080 0.000) 1.612 8.135 ( -14.603 -9.254 0.000) 17.288 8.762 ( -1.252 -1.412 0.000) 1.888 9.333 ( -12.579 -7.127 0.000) 14.458 9.974 ( -5.258 -2.567 0.000) 5.851 10.132 ( 4.498 3.014 0.000) 5.414 10.262 ( -0.182 -1.509 0.000) 1.520 10.349 ( -2.077 2.700 0.000) 3.406 10.457 ( 4.297 -2.188 0.000) 4.821 10.637 ( -1.760 0.890 0.000) 1.972 10.775 ( 3.474 1.855 0.000) 3.938 10.883 ( -1.175 -1.916 0.000) 2.248 11.092 ( -2.509 -2.022 0.000) 3.222 11.514 ( 4.481 1.866 0.000) 4.854 11.735 ( 11.636 14.415 0.000) 18.526 12.296 ( 12.233 -6.983 0.000) 14.086 12.512 ( 7.138 15.762 0.000) 17.303 12.673 ( 10.769 3.623 0.000) 11.363 13.370 ( -4.256 -3.536 0.000) 5.533 13.646 ( 4.049 2.705 0.000) 4.869 13.743 ( -1.258 -0.483 0.000) 1.347 14.699 ( 0.512 -0.301 0.000) 0.594 14.938 ( 6.238 4.681 0.000) 7.799 15.337 ( -1.547 -1.229 0.000) 1.976 15.519 ( 1.401 0.458 0.000) 1.474 15.773 ( -1.870 -1.008 0.000) 2.124 15.823 ( -4.211 -2.468 0.000) 4.881 16.059 ( -5.786 -3.113 0.000) 6.570 16.643 ( 1.394 0.775 0.000) 1.595 17.976 ( -7.105 -3.492 0.000) 7.917 18.059 ( -0.231 -0.631 0.000) 0.672 20.946 ( -3.292 -2.254 0.000) 3.990 21.117 ( -3.234 -1.360 0.000) 3.508 21.247 ( 5.948 2.637 0.000) 6.506 21.700 ( -4.876 -2.112 0.000) 5.314 27.156 ( -0.753 1.029 0.000) 1.275 27.375 ( 8.047 3.076 0.000) 8.615 27.670 ( -0.383 -0.189 0.000) 0.427 27.703 ( -1.092 -0.600 0.000) 1.246 28.010 ( -1.204 -0.686 0.000) 1.386 29.110 ( 3.917 1.556 0.000) 4.215 29.159 ( 0.089 0.067 0.000) 0.111 29.187 ( 1.018 0.571 0.000) 1.167 29.684 ( 2.860 2.715 0.000) 3.944 29.737 ( 1.636 0.823 0.000) 1.831 29.878 ( 7.810 4.054 0.000) 8.800 29.951 ( -0.859 -0.499 0.000) 0.993 29.987 ( -0.962 -0.516 0.000) 1.092 30.270 ( 0.245 0.168 0.000) 0.297 30.360 ( 3.363 1.919 0.000) 3.872 30.705 ( -5.800 -3.414 0.000) 6.730 31.490 ( -0.169 0.104 0.000) 0.199 33.491 ( -10.767 -6.216 0.000) 12.433 ======================= Grid point 3 (4/36) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.134 ( -3.293 -4.426 0.000) 5.516 1.649 ( 5.039 -2.457 0.000) 5.606 1.718 ( 12.140 8.767 0.000) 14.975 1.907 ( -1.517 3.612 0.000) 3.918 2.008 ( 2.811 -0.692 0.000) 2.895 2.109 ( 1.821 -0.655 0.000) 1.935 2.209 ( -3.320 -4.847 0.000) 5.875 2.226 ( 1.233 3.282 0.000) 3.506 2.270 ( -1.214 2.308 0.000) 2.608 2.403 ( 0.402 -2.232 0.000) 2.268 2.478 ( -4.835 2.412 0.000) 5.404 2.516 ( -11.398 -4.016 0.000) 12.085 2.523 ( -1.075 -1.606 0.000) 1.933 2.735 ( 8.457 2.140 0.000) 8.724 3.005 ( -10.065 -0.693 0.000) 10.089 3.088 ( 5.464 3.571 0.000) 6.528 3.126 ( -1.058 -7.445 0.000) 7.520 3.394 ( -6.607 -6.937 0.000) 9.580 3.579 ( 26.972 19.734 0.000) 33.421 4.263 ( -2.228 -11.338 0.000) 11.555 4.266 ( -15.615 -2.472 0.000) 15.809 4.439 ( -4.073 3.344 0.000) 5.270 4.917 ( 11.426 2.869 0.000) 11.781 5.020 ( 2.773 2.672 0.000) 3.850 5.306 ( 1.680 -1.440 0.000) 2.213 5.506 ( -7.832 -0.849 0.000) 7.878 5.648 ( -4.561 -5.091 0.000) 6.835 5.714 ( -12.379 -0.502 0.000) 12.389 5.860 ( 15.005 3.866 0.000) 15.495 6.145 ( 4.175 3.086 0.000) 5.192 6.415 ( -1.391 5.805 0.000) 5.970 6.439 ( -1.789 -8.894 0.000) 9.072 6.520 ( 5.639 3.463 0.000) 6.617 6.822 ( 0.939 -4.758 0.000) 4.849 6.861 ( -0.364 4.796 0.000) 4.809 6.933 ( -4.319 -1.323 0.000) 4.517 7.669 ( -12.563 -7.327 0.000) 14.543 7.965 ( -3.166 -1.726 0.000) 3.606 8.088 ( 0.667 -0.234 0.000) 0.707 8.746 ( 0.217 -0.739 0.000) 0.770 9.095 ( -7.206 -3.402 0.000) 7.969 9.855 ( -4.560 -1.916 0.000) 4.946 10.197 ( 1.178 1.014 0.000) 1.555 10.299 ( 4.048 1.637 0.000) 4.366 10.346 ( -0.747 1.374 0.000) 1.564 10.503 ( 2.982 -5.027 0.000) 5.845 10.589 ( -4.146 2.676 0.000) 4.935 10.837 ( 1.745 0.973 0.000) 1.998 10.860 ( 0.481 -1.439 0.000) 1.517 11.018 ( -2.932 -1.955 0.000) 3.524 11.581 ( 1.301 1.887 0.000) 2.292 12.086 ( 11.043 10.277 0.000) 15.085 12.350 ( 2.600 -3.244 0.000) 4.158 12.744 ( 2.344 9.164 0.000) 9.459 12.957 ( 16.042 2.038 0.000) 16.171 13.246 ( -4.914 -3.228 0.000) 5.879 13.648 ( -6.808 -3.383 0.000) 7.603 13.795 ( 6.624 4.124 0.000) 7.803 14.704 ( 0.499 -0.595 0.000) 0.777 15.017 ( -0.546 1.578 0.000) 1.669 15.407 ( 6.842 3.973 0.000) 7.912 15.546 ( 1.737 -0.928 0.000) 1.969 15.706 ( -3.612 -1.765 0.000) 4.020 15.752 ( -1.330 -1.004 0.000) 1.667 15.906 ( -7.351 -3.309 0.000) 8.061 16.658 ( 0.024 -0.035 0.000) 0.042 17.837 ( -4.503 -2.019 0.000) 4.935 18.067 ( 0.897 0.073 0.000) 0.900 20.886 ( -1.512 -0.473 0.000) 1.584 21.021 ( -3.909 -3.539 0.000) 5.273 21.381 ( 5.257 3.308 0.000) 6.211 21.598 ( -4.277 -1.774 0.000) 4.630 27.153 ( -0.645 0.754 0.000) 0.992 27.538 ( 6.431 2.053 0.000) 6.751 27.659 ( -0.678 -0.191 0.000) 0.704 27.683 ( -0.611 -0.257 0.000) 0.663 27.987 ( -0.749 -0.237 0.000) 0.786 29.161 ( 0.065 0.056 0.000) 0.085 29.175 ( 1.941 0.580 0.000) 2.025 29.209 ( 0.696 0.381 0.000) 0.793 29.754 ( 0.885 1.885 0.000) 2.082 29.769 ( 2.090 -0.428 0.000) 2.134 29.932 ( -0.606 -0.354 0.000) 0.701 29.973 ( 2.343 1.240 0.000) 2.651 30.050 ( 3.605 3.018 0.000) 4.701 30.275 ( 0.177 0.133 0.000) 0.221 30.434 ( 2.523 1.432 0.000) 2.901 30.572 ( -4.639 -3.021 0.000) 5.536 31.479 ( -0.773 -0.180 0.000) 0.794 33.265 ( -7.342 -4.239 0.000) 8.477 ======================= Grid point 4 (5/36) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( 0.000 0.000 0.000) 0.000 1.567 ( 0.000 0.000 0.000) 0.000 1.878 ( 0.000 0.000 0.000) 0.000 1.941 ( -0.000 0.000 0.000) 0.000 2.045 ( 0.000 0.000 0.000) 0.000 2.146 ( -0.000 -0.000 0.000) 0.000 2.146 ( 0.000 0.000 0.000) 0.000 2.213 ( 0.000 0.000 0.000) 0.000 2.307 ( 0.000 0.000 0.000) 0.000 2.400 ( 0.000 0.000 0.000) 0.000 2.423 ( 0.000 0.000 0.000) 0.000 2.497 ( -0.000 0.000 0.000) 0.000 2.511 ( 0.000 0.000 0.000) 0.000 2.745 ( 0.000 0.000 0.000) 0.000 2.812 ( -0.000 0.000 0.000) 0.000 3.076 ( 0.000 -0.000 0.000) 0.000 3.160 ( 0.000 -0.000 0.000) 0.000 3.331 ( 0.000 0.000 0.000) 0.000 4.025 ( 0.000 0.000 0.000) 0.000 4.106 ( 0.000 0.000 0.000) 0.000 4.156 ( 0.000 -0.000 0.000) 0.000 4.478 ( 0.000 0.000 0.000) 0.000 5.048 ( -0.000 0.000 0.000) 0.000 5.087 ( 0.000 0.000 0.000) 0.000 5.220 ( 0.000 0.000 0.000) 0.000 5.345 ( 0.000 -0.000 0.000) 0.000 5.520 ( 0.000 0.000 0.000) 0.000 5.685 ( 0.000 0.000 0.000) 0.000 6.113 ( 0.000 0.000 0.000) 0.000 6.202 ( 0.000 0.000 0.000) 0.000 6.279 ( -0.000 -0.000 0.000) 0.000 6.383 ( 0.000 -0.000 0.000) 0.000 6.662 ( 0.000 0.000 0.000) 0.000 6.820 ( 0.000 0.000 0.000) 0.000 6.842 ( 0.000 0.000 0.000) 0.000 6.919 ( 0.000 0.000 0.000) 0.000 7.498 ( 0.000 0.000 0.000) 0.000 7.924 ( 0.000 0.000 0.000) 0.000 8.092 ( 0.000 0.000 0.000) 0.000 8.745 ( 0.000 0.000 0.000) 0.000 9.014 ( 0.000 0.000 0.000) 0.000 9.800 ( 0.000 0.000 0.000) 0.000 10.211 ( 0.000 0.000 0.000) 0.000 10.347 ( 0.000 0.000 0.000) 0.000 10.403 ( -0.000 0.000 0.000) 0.000 10.433 ( 0.000 0.000 0.000) 0.000 10.582 ( 0.000 0.000 0.000) 0.000 10.858 ( 0.000 0.000 0.000) 0.000 10.861 ( 0.000 0.000 0.000) 0.000 10.975 ( 0.000 0.000 0.000) 0.000 11.602 ( 0.000 -0.000 0.000) 0.000 12.255 ( -0.000 0.000 0.000) 0.000 12.356 ( 0.000 -0.000 0.000) 0.000 12.800 ( 0.000 0.000 0.000) 0.000 13.140 ( 0.000 0.000 0.000) 0.000 13.206 ( 0.000 0.000 0.000) 0.000 13.512 ( 0.000 0.000 0.000) 0.000 13.888 ( 0.000 0.000 0.000) 0.000 14.705 ( 0.000 0.000 0.000) 0.000 15.012 ( 0.000 0.000 0.000) 0.000 15.528 ( 0.000 0.000 0.000) 0.000 15.565 ( 0.000 0.000 0.000) 0.000 15.659 ( 0.000 0.000 0.000) 0.000 15.736 ( 0.000 0.000 0.000) 0.000 15.786 ( 0.000 -0.000 0.000) 0.000 16.655 ( 0.000 0.000 0.000) 0.000 17.786 ( 0.000 0.000 0.000) 0.000 18.078 ( 0.000 0.000 0.000) 0.000 20.879 ( 0.000 0.000 0.000) 0.000 20.951 ( 0.000 0.000 0.000) 0.000 21.480 ( 0.000 0.000 0.000) 0.000 21.518 ( 0.000 0.000 0.000) 0.000 27.151 ( 0.000 0.000 0.000) 0.000 27.620 ( 0.000 0.000 0.000) 0.000 27.642 ( 0.000 0.000 0.000) 0.000 27.677 ( 0.000 0.000 0.000) 0.000 27.979 ( 0.000 0.000 0.000) 0.000 29.162 ( 0.000 0.000 0.000) 0.000 29.194 ( 0.000 0.000 0.000) 0.000 29.217 ( 0.000 0.000 0.000) 0.000 29.765 ( 0.000 0.000 0.000) 0.000 29.787 ( 0.000 0.000 0.000) 0.000 29.925 ( 0.000 0.000 0.000) 0.000 30.026 ( 0.000 0.000 0.000) 0.000 30.087 ( 0.000 0.000 0.000) 0.000 30.278 ( 0.000 0.000 0.000) 0.000 30.466 ( 0.000 0.000 0.000) 0.000 30.509 ( 0.000 0.000 0.000) 0.000 31.469 ( 0.000 0.000 0.000) 0.000 33.174 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/36) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( 13.350 22.634 0.000) 26.278 1.166 ( 14.973 25.457 0.000) 29.534 1.681 ( -7.982 -14.968 0.000) 16.963 1.915 ( 22.345 39.720 0.000) 45.574 1.945 ( -7.809 -7.183 0.000) 10.611 2.053 ( -1.208 -1.533 0.000) 1.951 2.100 ( -0.372 0.066 0.000) 0.378 2.235 ( -0.921 -2.940 0.000) 3.080 2.391 ( -0.885 -2.210 0.000) 2.381 2.424 ( -1.176 -4.862 0.000) 5.003 2.453 ( -2.617 -1.140 0.000) 2.855 2.499 ( 1.348 -0.915 0.000) 1.629 2.604 ( -1.032 -0.679 0.000) 1.236 2.877 ( 4.130 -15.272 0.000) 15.821 2.938 ( -10.347 -1.885 0.000) 10.517 2.955 ( 5.238 7.345 0.000) 9.022 3.080 ( -2.708 -3.844 0.000) 4.702 3.249 ( -3.650 1.376 0.000) 3.901 3.779 ( 0.985 -0.893 0.000) 1.330 4.390 ( -7.325 -8.318 0.000) 11.083 4.522 ( -3.163 -5.831 0.000) 6.634 4.628 ( 4.208 3.850 0.000) 5.704 4.869 ( 3.622 -0.542 0.000) 3.663 5.041 ( -1.295 -7.935 0.000) 8.040 5.231 ( -10.192 3.172 0.000) 10.674 5.310 ( 4.151 -0.275 0.000) 4.160 5.510 ( 5.032 14.388 0.000) 15.242 5.730 ( 2.371 -8.632 0.000) 8.952 5.898 ( 2.737 8.078 0.000) 8.529 6.179 ( -5.619 -10.821 0.000) 12.193 6.316 ( -0.856 8.170 0.000) 8.214 6.396 ( 8.625 5.275 0.000) 10.110 6.417 ( 1.277 4.344 0.000) 4.528 6.900 ( -3.029 -3.966 0.000) 4.991 6.996 ( 0.364 0.602 0.000) 0.703 7.011 ( -6.788 -12.504 0.000) 14.227 7.984 ( -0.257 -1.184 0.000) 1.212 8.041 ( -0.446 -0.323 0.000) 0.551 8.254 ( -9.374 -16.132 0.000) 18.657 8.746 ( -3.544 -5.016 0.000) 6.142 9.454 ( -5.564 -9.535 0.000) 11.040 10.010 ( -1.914 -3.851 0.000) 4.300 10.061 ( 1.985 2.735 0.000) 3.380 10.274 ( -2.606 -1.476 0.000) 2.995 10.350 ( 3.339 -2.908 0.000) 4.428 10.431 ( -3.000 2.831 0.000) 4.125 10.651 ( 1.459 0.221 0.000) 1.475 10.748 ( 1.826 3.575 0.000) 4.014 10.884 ( -1.991 -2.470 0.000) 3.173 11.117 ( -0.904 0.032 0.000) 0.905 11.509 ( 3.136 11.714 0.000) 12.127 11.674 ( 14.934 5.589 0.000) 15.946 12.172 ( -3.918 14.613 0.000) 15.129 12.517 ( 15.153 8.332 0.000) 17.293 12.588 ( 0.569 8.494 0.000) 8.513 13.423 ( -2.087 -1.703 0.000) 2.694 13.587 ( 0.057 -0.914 0.000) 0.916 13.746 ( 0.224 0.162 0.000) 0.276 14.705 ( 0.189 1.144 0.000) 1.160 14.890 ( 4.871 7.167 0.000) 8.665 15.335 ( -3.237 -5.285 0.000) 6.198 15.523 ( 1.092 2.212 0.000) 2.467 15.785 ( -0.889 -1.590 0.000) 1.822 15.850 ( -2.390 -4.129 0.000) 4.771 16.101 ( -2.302 -4.207 0.000) 4.796 16.629 ( 0.741 1.320 0.000) 1.514 18.036 ( -1.590 -6.445 0.000) 6.638 18.048 ( -2.784 -1.278 0.000) 3.063 21.035 ( -5.744 1.349 0.000) 5.900 21.050 ( 3.916 -5.457 0.000) 6.717 21.235 ( 1.407 4.285 0.000) 4.510 21.724 ( -2.491 -5.298 0.000) 5.855 27.166 ( 1.552 0.051 0.000) 1.553 27.324 ( 2.726 7.448 0.000) 7.931 27.672 ( -0.211 -0.393 0.000) 0.446 27.711 ( -0.627 -1.116 0.000) 1.280 28.000 ( -1.634 -2.809 0.000) 3.249 29.106 ( 2.744 5.831 0.000) 6.444 29.159 ( 0.117 0.180 0.000) 0.214 29.180 ( 0.501 0.892 0.000) 1.023 29.684 ( 3.484 2.138 0.000) 4.087 29.705 ( 0.694 3.054 0.000) 3.132 29.830 ( 3.568 7.476 0.000) 8.284 29.956 ( -0.487 -0.841 0.000) 0.972 29.996 ( -0.881 -1.588 0.000) 1.816 30.272 ( 0.380 0.618 0.000) 0.726 30.335 ( 1.646 2.887 0.000) 3.323 30.741 ( -3.318 -5.692 0.000) 6.588 31.484 ( -0.086 -0.416 0.000) 0.425 33.559 ( -6.174 -10.694 0.000) 12.349 ======================= Grid point 11 (7/36) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( -16.066 -0.997 0.000) 16.097 1.466 ( 10.894 0.310 0.000) 10.899 1.645 ( 12.536 17.947 0.000) 21.891 1.884 ( 6.948 1.762 0.000) 7.168 1.979 ( -3.700 -3.871 0.000) 5.355 2.086 ( -1.301 0.476 0.000) 1.386 2.225 ( 1.223 -0.424 0.000) 1.295 2.237 ( -5.186 -1.585 0.000) 5.423 2.349 ( -2.150 -1.061 0.000) 2.397 2.367 ( 0.406 -3.619 0.000) 3.641 2.492 ( 1.778 -1.574 0.000) 2.375 2.566 ( -2.105 -1.158 0.000) 2.402 2.635 ( 5.593 7.327 0.000) 9.217 2.705 ( -13.446 -3.406 0.000) 13.871 2.844 ( 8.829 -16.005 0.000) 18.279 3.094 ( 5.216 15.471 0.000) 16.327 3.151 ( -6.761 -2.395 0.000) 7.173 3.304 ( 21.779 14.700 0.000) 26.276 3.628 ( -14.733 -1.783 0.000) 14.840 4.169 ( -4.632 -11.025 0.000) 11.959 4.496 ( 1.284 -1.001 0.000) 1.629 4.685 ( -6.602 10.778 0.000) 12.639 4.805 ( -6.486 -0.318 0.000) 6.494 5.007 ( 2.493 5.167 0.000) 5.737 5.174 ( 4.617 -5.944 0.000) 7.526 5.444 ( 11.226 -4.363 0.000) 12.044 5.635 ( -3.059 -7.473 0.000) 8.075 5.734 ( 0.574 2.955 0.000) 3.010 5.892 ( -7.549 -4.049 0.000) 8.566 6.093 ( 5.850 2.128 0.000) 6.225 6.405 ( 4.570 8.883 0.000) 9.990 6.430 ( -4.650 -0.659 0.000) 4.697 6.570 ( 3.092 5.350 0.000) 6.180 6.768 ( -4.494 -6.781 0.000) 8.135 6.845 ( 1.141 -5.742 0.000) 5.854 6.987 ( -1.753 0.089 0.000) 1.755 7.816 ( -12.779 -11.030 0.000) 16.881 7.961 ( -0.357 -4.525 0.000) 4.540 8.106 ( -1.285 1.948 0.000) 2.333 8.638 ( 0.048 -9.531 0.000) 9.531 9.295 ( -8.080 3.224 0.000) 8.700 9.934 ( -3.814 -0.790 0.000) 3.895 10.079 ( 3.633 -7.303 0.000) 8.157 10.244 ( 1.342 -0.669 0.000) 1.500 10.358 ( 0.573 -2.740 0.000) 2.800 10.433 ( 0.169 1.598 0.000) 1.607 10.659 ( -0.952 0.739 0.000) 1.205 10.811 ( 2.044 1.404 0.000) 2.480 10.852 ( 0.647 -0.726 0.000) 0.972 11.066 ( -4.987 0.661 0.000) 5.031 11.707 ( 2.226 11.745 0.000) 11.954 11.920 ( 7.776 2.467 0.000) 8.158 12.332 ( 5.196 11.694 0.000) 12.796 12.699 ( 12.666 2.939 0.000) 13.002 12.856 ( 2.525 13.224 0.000) 13.463 13.330 ( -7.110 0.083 0.000) 7.110 13.635 ( 6.630 -3.665 0.000) 7.575 13.707 ( -1.598 -3.715 0.000) 4.044 14.723 ( -0.509 2.891 0.000) 2.936 15.043 ( 2.693 4.774 0.000) 5.482 15.252 ( 3.201 -6.290 0.000) 7.058 15.554 ( -0.398 1.661 0.000) 1.708 15.747 ( -2.279 -1.563 0.000) 2.763 15.758 ( -2.053 -3.359 0.000) 3.937 16.020 ( -4.077 0.531 0.000) 4.112 16.635 ( 0.307 -2.019 0.000) 2.042 17.907 ( -4.638 -2.736 0.000) 5.385 18.036 ( 0.926 -1.284 0.000) 1.583 20.950 ( -4.741 1.582 0.000) 4.998 21.030 ( -0.611 -4.530 0.000) 4.571 21.323 ( 3.934 3.358 0.000) 5.173 21.622 ( -2.597 -5.314 0.000) 5.914 27.195 ( -0.161 2.509 0.000) 2.515 27.459 ( 4.751 4.893 0.000) 6.820 27.662 ( -0.277 -0.665 0.000) 0.720 27.691 ( -0.521 -0.496 0.000) 0.719 27.940 ( 0.126 -5.618 0.000) 5.620 29.164 ( 0.011 0.383 0.000) 0.383 29.198 ( 0.711 0.365 0.000) 0.799 29.211 ( 0.790 7.384 0.000) 7.426 29.752 ( 1.153 2.952 0.000) 3.169 29.766 ( 1.688 3.037 0.000) 3.474 29.938 ( -0.572 -0.668 0.000) 0.880 29.960 ( 1.704 2.152 0.000) 2.745 30.000 ( 4.178 3.024 0.000) 5.158 30.287 ( -0.052 1.501 0.000) 1.502 30.398 ( 2.552 1.558 0.000) 2.990 30.606 ( -4.542 -5.958 0.000) 7.492 31.467 ( -0.130 -2.451 0.000) 2.455 33.332 ( -6.989 -8.340 0.000) 10.881 ======================= Grid point 12 (8/36) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( 0.267 12.439 0.000) 12.442 1.541 ( 1.612 -4.746 0.000) 5.012 1.881 ( 0.392 -5.285 0.000) 5.300 1.949 ( 2.281 11.909 0.000) 12.125 2.040 ( 4.159 -5.594 0.000) 6.971 2.115 ( -1.750 -3.947 0.000) 4.317 2.120 ( 2.785 6.873 0.000) 7.416 2.215 ( -3.044 -2.688 0.000) 4.061 2.345 ( 1.540 -3.333 0.000) 3.671 2.348 ( -6.259 -0.524 0.000) 6.281 2.484 ( -2.730 -0.978 0.000) 2.900 2.486 ( 1.958 5.651 0.000) 5.981 2.505 ( -1.121 -0.462 0.000) 1.212 2.695 ( 5.468 -4.671 0.000) 7.191 2.825 ( 5.103 -14.928 0.000) 15.776 2.944 ( -10.613 -3.654 0.000) 11.225 3.306 ( -2.847 16.440 0.000) 16.684 3.417 ( -4.515 0.638 0.000) 4.560 3.828 ( 8.547 -3.709 0.000) 9.317 4.185 ( 17.776 13.653 0.000) 22.414 4.347 ( -16.207 11.462 0.000) 19.851 4.632 ( -13.345 12.154 0.000) 18.050 4.945 ( 10.673 -0.403 0.000) 10.680 5.077 ( 1.342 0.961 0.000) 1.651 5.272 ( 12.423 -0.634 0.000) 12.440 5.300 ( -14.742 -14.935 0.000) 20.985 5.459 ( -7.419 -8.675 0.000) 11.414 5.586 ( 5.383 -9.557 0.000) 10.969 6.102 ( 3.187 -10.486 0.000) 10.960 6.131 ( 11.773 13.208 0.000) 17.693 6.260 ( -8.519 -5.312 0.000) 10.039 6.541 ( -9.310 5.048 0.000) 10.590 6.632 ( 5.691 5.122 0.000) 7.656 6.712 ( 4.464 -1.613 0.000) 4.746 6.865 ( 3.031 -5.041 0.000) 5.882 6.941 ( -3.714 1.271 0.000) 3.925 7.542 ( -6.490 -4.337 0.000) 7.806 7.910 ( -0.272 -3.084 0.000) 3.096 8.113 ( -0.979 2.531 0.000) 2.714 8.569 ( 4.910 -11.723 0.000) 12.709 9.227 ( -8.636 11.794 0.000) 14.618 9.865 ( -4.534 2.934 0.000) 5.401 10.065 ( 6.105 -11.567 0.000) 13.080 10.318 ( 6.660 -0.292 0.000) 6.666 10.338 ( 0.394 -2.532 0.000) 2.562 10.418 ( -1.507 -2.551 0.000) 2.963 10.647 ( -2.633 3.249 0.000) 4.182 10.844 ( 1.152 -0.466 0.000) 1.243 10.895 ( 2.907 2.677 0.000) 3.952 10.973 ( -5.277 -0.116 0.000) 5.278 11.796 ( -6.301 13.901 0.000) 15.263 12.018 ( 6.612 -7.911 0.000) 10.310 12.533 ( 0.562 13.063 0.000) 13.075 12.917 ( -6.809 7.987 0.000) 10.496 12.995 ( 13.548 1.914 0.000) 13.682 13.232 ( -1.732 1.697 0.000) 2.425 13.530 ( -5.658 -8.063 0.000) 9.850 13.774 ( 8.054 -6.157 0.000) 10.138 14.746 ( -1.372 4.854 0.000) 5.044 15.039 ( -3.052 0.265 0.000) 3.063 15.343 ( 11.241 -8.317 0.000) 13.983 15.535 ( -1.269 -1.152 0.000) 1.714 15.677 ( -2.148 -0.781 0.000) 2.286 15.729 ( 0.041 -1.127 0.000) 1.127 15.977 ( -6.814 9.631 0.000) 11.798 16.612 ( 1.596 -4.597 0.000) 4.866 17.829 ( -3.341 1.397 0.000) 3.621 18.048 ( 1.918 -1.854 0.000) 2.667 20.901 ( -2.095 0.313 0.000) 2.118 20.977 ( -1.774 0.953 0.000) 2.013 21.425 ( 4.671 0.835 0.000) 4.745 21.524 ( -2.387 -4.956 0.000) 5.501 27.204 ( -2.766 4.196 0.000) 5.026 27.575 ( 4.483 0.899 0.000) 4.573 27.649 ( -0.562 -0.470 0.000) 0.732 27.683 ( -0.270 0.306 0.000) 0.408 27.896 ( 2.656 -7.559 0.000) 8.012 29.167 ( -0.197 0.479 0.000) 0.518 29.210 ( 0.536 -0.278 0.000) 0.604 29.273 ( -2.479 7.466 0.000) 7.867 29.778 ( -0.737 2.240 0.000) 2.358 29.815 ( -0.297 3.251 0.000) 3.265 29.925 ( -0.222 -0.285 0.000) 0.361 30.006 ( 2.652 1.389 0.000) 2.994 30.099 ( 0.633 2.175 0.000) 2.265 30.298 ( -0.839 2.008 0.000) 2.176 30.445 ( 1.766 -0.440 0.000) 1.820 30.486 ( -1.112 -5.273 0.000) 5.389 31.438 ( 0.829 -3.535 0.000) 3.631 33.178 ( -2.559 -3.797 0.000) 4.579 ======================= Grid point 13 (9/36) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.275 ( -9.216 7.535 0.000) 11.904 1.601 ( 9.195 0.047 0.000) 9.196 1.856 ( -0.855 -4.151 0.000) 4.238 1.894 ( -10.889 1.122 0.000) 10.946 2.008 ( 0.117 -6.895 0.000) 6.896 2.081 ( 1.563 -0.295 0.000) 1.590 2.184 ( 4.553 3.584 0.000) 5.795 2.213 ( -0.648 1.119 0.000) 1.293 2.359 ( 4.076 -3.907 0.000) 5.646 2.372 ( 8.532 3.814 0.000) 9.346 2.433 ( -15.342 -2.187 0.000) 15.497 2.435 ( -1.436 1.010 0.000) 1.755 2.507 ( 1.179 -0.136 0.000) 1.187 2.745 ( 4.100 -4.917 0.000) 6.402 2.833 ( 8.147 -4.632 0.000) 9.372 2.947 ( 11.482 2.688 0.000) 11.793 3.305 ( -13.709 12.320 0.000) 18.432 3.471 ( 5.266 5.754 0.000) 7.801 3.721 ( -7.518 -13.103 0.000) 15.107 4.264 ( -7.729 14.378 0.000) 16.323 4.324 ( -14.685 -10.222 0.000) 17.892 4.609 ( -3.323 23.193 0.000) 23.430 5.019 ( -1.106 -3.455 0.000) 3.628 5.040 ( -3.228 -3.644 0.000) 4.868 5.263 ( -0.852 -7.513 0.000) 7.561 5.280 ( 19.038 4.525 0.000) 19.569 5.515 ( 1.525 -13.026 0.000) 13.115 5.534 ( 10.070 2.530 0.000) 10.383 6.062 ( -9.103 -2.193 0.000) 9.363 6.082 ( 8.155 -11.261 0.000) 13.904 6.432 ( -7.838 6.028 0.000) 9.888 6.462 ( 9.186 12.081 0.000) 15.177 6.626 ( -5.421 -0.934 0.000) 5.501 6.771 ( -2.296 -12.248 0.000) 12.461 6.811 ( 3.030 -1.842 0.000) 3.546 6.929 ( 0.203 4.975 0.000) 4.980 7.548 ( 7.059 3.460 0.000) 7.861 7.911 ( 2.800 -1.197 0.000) 3.045 8.118 ( -1.287 2.306 0.000) 2.640 8.574 ( 8.192 -10.142 0.000) 13.037 9.222 ( -6.327 13.328 0.000) 14.754 9.855 ( -0.878 4.791 0.000) 4.871 10.064 ( 6.781 -10.977 0.000) 12.903 10.302 ( -0.650 -4.141 0.000) 4.192 10.347 ( -1.254 -2.162 0.000) 2.499 10.459 ( 6.980 -0.569 0.000) 7.003 10.621 ( -4.199 3.704 0.000) 5.599 10.845 ( -0.152 -1.100 0.000) 1.110 10.889 ( -2.120 -2.307 0.000) 3.133 11.000 ( 2.655 6.645 0.000) 7.155 11.788 ( -9.982 12.824 0.000) 16.251 11.992 ( 1.668 -12.101 0.000) 12.215 12.559 ( -8.556 8.420 0.000) 12.005 12.796 ( -10.435 -0.719 0.000) 10.460 13.140 ( -1.684 -4.745 0.000) 5.035 13.221 ( -1.563 6.401 0.000) 6.589 13.515 ( 10.061 0.801 0.000) 10.093 13.770 ( 1.013 -10.716 0.000) 10.764 14.762 ( -2.883 4.788 0.000) 5.589 15.006 ( -0.231 -0.038 0.000) 0.234 15.352 ( 1.849 -11.663 0.000) 11.809 15.552 ( 3.026 -0.176 0.000) 3.031 15.673 ( 1.478 1.187 0.000) 1.896 15.733 ( 1.156 -0.360 0.000) 1.211 15.967 ( -5.729 10.775 0.000) 12.203 16.613 ( 3.219 -3.624 0.000) 4.847 17.820 ( -0.017 3.082 0.000) 3.082 18.055 ( 1.013 -2.136 0.000) 2.364 20.888 ( 0.173 1.529 0.000) 1.539 21.002 ( 1.407 3.066 0.000) 3.373 21.419 ( -3.180 -3.999 0.000) 5.109 21.518 ( 4.794 -0.693 0.000) 4.844 27.189 ( -3.141 3.521 0.000) 4.718 27.611 ( -2.436 -2.225 0.000) 3.299 27.637 ( 1.222 0.506 0.000) 1.323 27.682 ( -0.236 0.411 0.000) 0.473 27.890 ( 5.133 -6.563 0.000) 8.332 29.166 ( -0.332 0.393 0.000) 0.515 29.210 ( -0.010 -0.585 0.000) 0.585 29.278 ( -4.801 6.033 0.000) 7.710 29.778 ( -1.848 1.921 0.000) 2.666 29.823 ( -2.047 2.130 0.000) 2.955 29.925 ( 0.361 0.051 0.000) 0.365 30.042 ( -6.060 0.400 0.000) 6.073 30.048 ( 0.662 -2.275 0.000) 2.369 30.297 ( -1.345 1.705 0.000) 2.171 30.446 ( -0.482 -1.727 0.000) 1.793 30.494 ( 5.280 -1.273 0.000) 5.431 31.435 ( 2.430 -2.626 0.000) 3.577 33.178 ( 4.568 0.318 0.000) 4.579 ======================= Grid point 14 (10/36) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.290 ( 2.937 8.217 0.000) 8.726 1.558 ( -7.198 -8.490 0.000) 11.131 1.624 ( -20.273 -0.711 0.000) 20.286 1.872 ( 4.660 -4.783 0.000) 6.678 1.993 ( 2.991 0.291 0.000) 3.005 2.131 ( -3.330 -1.507 0.000) 3.655 2.164 ( 3.108 2.933 0.000) 4.274 2.302 ( 4.224 3.635 0.000) 5.573 2.309 ( 1.284 3.859 0.000) 4.067 2.376 ( 2.275 -7.283 0.000) 7.630 2.444 ( -0.183 2.043 0.000) 2.051 2.552 ( 2.551 1.201 0.000) 2.819 2.608 ( 9.864 6.517 0.000) 11.822 2.661 ( -12.762 -2.710 0.000) 13.047 2.894 ( 7.711 -8.329 0.000) 11.350 3.122 ( -14.086 5.317 0.000) 15.056 3.193 ( 9.235 0.619 0.000) 9.256 3.249 ( -20.724 -11.411 0.000) 23.658 3.664 ( 4.940 10.422 0.000) 11.533 4.220 ( 9.889 -5.593 0.000) 11.361 4.355 ( 5.416 5.250 0.000) 7.543 4.681 ( -7.919 13.116 0.000) 15.322 4.877 ( -3.541 0.171 0.000) 3.545 4.998 ( -3.152 0.659 0.000) 3.220 5.257 ( 6.239 -8.734 0.000) 10.733 5.346 ( -1.246 -6.755 0.000) 6.869 5.630 ( 3.428 -2.065 0.000) 4.002 5.744 ( 5.734 1.372 0.000) 5.896 5.901 ( 2.193 2.468 0.000) 3.301 6.064 ( -5.259 -2.557 0.000) 5.847 6.421 ( -0.161 2.156 0.000) 2.162 6.486 ( -9.278 2.357 0.000) 9.573 6.544 ( -6.827 -2.276 0.000) 7.197 6.767 ( 12.124 0.204 0.000) 12.125 6.828 ( 3.737 -2.751 0.000) 4.640 6.987 ( 0.910 1.841 0.000) 2.054 7.809 ( 15.158 5.445 0.000) 16.106 7.964 ( 4.205 -1.629 0.000) 4.509 8.115 ( -0.829 1.500 0.000) 1.714 8.646 ( 8.371 -5.355 0.000) 9.937 9.290 ( 1.437 9.041 0.000) 9.155 9.922 ( 2.974 3.448 0.000) 4.554 10.076 ( 4.301 -6.554 0.000) 7.839 10.259 ( 0.538 -2.134 0.000) 2.201 10.323 ( -0.352 0.121 0.000) 0.372 10.498 ( -0.479 -4.062 0.000) 4.090 10.623 ( 0.314 4.106 0.000) 4.118 10.813 ( -2.231 -1.073 0.000) 2.476 10.856 ( 0.988 -1.884 0.000) 2.127 11.097 ( 1.100 4.145 0.000) 4.289 11.702 ( -10.768 6.174 0.000) 12.413 11.831 ( -8.787 -4.484 0.000) 9.865 12.480 ( -7.495 -2.441 0.000) 7.882 12.552 ( -9.714 -1.479 0.000) 9.826 12.912 ( -15.087 -1.995 0.000) 15.218 13.352 ( 3.338 5.929 0.000) 6.804 13.634 ( -1.567 -8.983 0.000) 9.119 13.692 ( 5.824 1.142 0.000) 5.935 14.738 ( -2.833 1.219 0.000) 3.084 15.003 ( -3.220 1.266 0.000) 3.460 15.273 ( 2.328 -6.105 0.000) 6.533 15.565 ( -1.710 0.310 0.000) 1.738 15.739 ( 3.277 1.251 0.000) 3.508 15.765 ( 3.196 0.101 0.000) 3.197 16.012 ( 1.916 4.335 0.000) 4.739 16.636 ( 1.564 -1.313 0.000) 2.042 17.896 ( 4.837 2.999 0.000) 5.692 18.046 ( 0.522 -1.682 0.000) 1.761 20.944 ( 2.238 4.623 0.000) 5.136 21.049 ( 2.345 -2.216 0.000) 3.227 21.322 ( -4.241 -1.491 0.000) 4.495 21.609 ( 5.935 0.178 0.000) 5.938 27.171 ( -1.979 2.253 0.000) 2.999 27.489 ( -7.312 -2.870 0.000) 7.855 27.660 ( 0.953 0.025 0.000) 0.954 27.690 ( 0.723 0.267 0.000) 0.771 27.937 ( 5.100 -2.793 0.000) 5.815 29.163 ( -0.329 0.196 0.000) 0.383 29.198 ( -0.681 -0.449 0.000) 0.815 29.221 ( -6.643 2.539 0.000) 7.112 29.742 ( -4.065 0.948 0.000) 4.174 29.776 ( -3.605 -0.575 0.000) 3.651 29.938 ( 0.864 0.158 0.000) 0.878 29.957 ( -3.288 -0.372 0.000) 3.309 29.995 ( -3.007 -1.540 0.000) 3.378 30.286 ( -1.263 0.818 0.000) 1.505 30.399 ( -2.634 -1.449 0.000) 3.006 30.610 ( 7.148 0.733 0.000) 7.185 31.463 ( 2.256 -0.898 0.000) 2.429 33.332 ( 10.717 1.882 0.000) 10.881 ======================= Grid point 19 (11/36) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.396 ( 3.472 7.809 0.000) 8.546 1.455 ( -5.257 2.231 0.000) 5.711 1.843 ( 0.181 -3.679 0.000) 3.684 1.932 ( 8.574 9.231 0.000) 12.598 1.936 ( -1.313 -2.997 0.000) 3.272 2.154 ( 1.654 -5.383 0.000) 5.632 2.193 ( 1.365 6.151 0.000) 6.301 2.221 ( -7.830 -0.329 0.000) 7.837 2.280 ( 0.749 -3.886 0.000) 3.957 2.405 ( 4.102 6.479 0.000) 7.668 2.462 ( 1.485 -0.757 0.000) 1.667 2.525 ( 0.356 -2.279 0.000) 2.307 2.537 ( 5.582 -12.446 0.000) 13.641 2.626 ( -13.543 -2.765 0.000) 13.822 2.649 ( -5.346 -2.617 0.000) 5.952 3.053 ( -1.807 -5.093 0.000) 5.404 3.493 ( -9.635 -11.215 0.000) 14.786 3.510 ( 0.483 16.929 0.000) 16.936 3.605 ( 22.907 12.290 0.000) 25.996 4.110 ( -1.750 8.707 0.000) 8.881 4.587 ( 15.872 5.360 0.000) 16.752 4.847 ( -9.427 6.550 0.000) 11.479 4.929 ( 3.427 11.063 0.000) 11.582 5.015 ( 1.431 -4.052 0.000) 4.297 5.149 ( 1.329 5.095 0.000) 5.266 5.346 ( 0.996 -7.064 0.000) 7.134 5.360 ( -9.301 -21.486 0.000) 23.413 5.544 ( -5.098 -1.731 0.000) 5.384 5.955 ( -5.623 -15.165 0.000) 16.174 6.047 ( 4.130 4.111 0.000) 5.827 6.471 ( -11.871 5.579 0.000) 13.116 6.556 ( 8.005 4.373 0.000) 9.122 6.638 ( 4.329 3.040 0.000) 5.290 6.713 ( 6.680 -6.988 0.000) 9.667 6.732 ( -5.932 2.431 0.000) 6.411 6.982 ( -0.326 -0.747 0.000) 0.815 7.590 ( -5.375 -8.937 0.000) 10.429 7.891 ( -1.788 -2.900 0.000) 3.407 8.153 ( 1.122 2.531 0.000) 2.768 8.447 ( -4.668 -7.796 0.000) 9.087 9.404 ( 3.785 6.067 0.000) 7.150 9.907 ( -4.654 -7.995 0.000) 9.251 9.939 ( 1.384 0.753 0.000) 1.575 10.234 ( -0.094 0.398 0.000) 0.409 10.321 ( -0.612 -0.819 0.000) 1.022 10.433 ( -2.856 -2.387 0.000) 3.722 10.685 ( 2.589 2.274 0.000) 3.446 10.825 ( -0.275 -0.139 0.000) 0.308 10.865 ( 1.940 2.435 0.000) 3.114 11.073 ( -3.136 -1.705 0.000) 3.570 11.805 ( 0.484 -0.438 0.000) 0.653 12.035 ( 6.783 7.781 0.000) 10.322 12.627 ( 3.831 13.068 0.000) 13.618 12.800 ( 11.084 8.794 0.000) 14.149 13.052 ( -0.377 5.411 0.000) 5.424 13.346 ( -2.837 -0.846 0.000) 2.960 13.532 ( -5.185 -7.074 0.000) 8.771 13.582 ( -0.171 -5.373 0.000) 5.375 14.815 ( 1.574 5.692 0.000) 5.906 15.080 ( 6.531 -3.973 0.000) 7.645 15.152 ( -7.029 -0.177 0.000) 7.031 15.546 ( -1.783 -2.167 0.000) 2.806 15.696 ( -0.629 -2.032 0.000) 2.127 15.721 ( -1.137 -1.157 0.000) 1.622 16.104 ( 4.340 6.786 0.000) 8.055 16.556 ( -3.111 -5.242 0.000) 6.096 17.877 ( 0.780 -0.120 0.000) 0.789 18.011 ( -1.424 -1.163 0.000) 1.839 20.924 ( -0.733 -2.825 0.000) 2.919 21.018 ( -0.846 1.651 0.000) 1.855 21.375 ( 1.687 2.008 0.000) 2.623 21.509 ( -2.376 -4.879 0.000) 5.427 27.260 ( 3.703 3.769 0.000) 5.284 27.541 ( -1.616 1.699 0.000) 2.345 27.649 ( 0.410 0.030 0.000) 0.411 27.688 ( 0.153 0.267 0.000) 0.308 27.815 ( -2.598 -5.598 0.000) 6.171 29.173 ( 0.304 0.479 0.000) 0.567 29.201 ( -0.062 -0.056 0.000) 0.083 29.350 ( 2.584 4.929 0.000) 5.565 29.825 ( 2.433 2.279 0.000) 3.334 29.830 ( 0.605 4.056 0.000) 4.101 29.926 ( -0.255 -0.437 0.000) 0.506 29.987 ( -0.365 1.057 0.000) 1.118 30.085 ( 4.964 4.768 0.000) 6.883 30.325 ( 1.162 1.941 0.000) 2.262 30.418 ( 0.125 0.280 0.000) 0.306 30.471 ( -4.554 -6.845 0.000) 8.222 31.402 ( -1.621 -3.188 0.000) 3.576 33.182 ( -3.228 -5.591 0.000) 6.455 ======================= Grid point 20 (12/36) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.468 ( -0.298 5.809 0.000) 5.817 1.483 ( 0.202 -1.333 0.000) 1.348 1.853 ( 2.436 3.862 0.000) 4.566 1.919 ( -1.583 -3.287 0.000) 3.648 2.061 ( -3.705 -0.731 0.000) 3.776 2.064 ( -1.440 -4.925 0.000) 5.132 2.150 ( 1.425 6.799 0.000) 6.946 2.264 ( 1.840 -4.617 0.000) 4.970 2.292 ( 0.689 6.191 0.000) 6.230 2.308 ( -4.119 -1.537 0.000) 4.396 2.478 ( -1.657 0.361 0.000) 1.696 2.492 ( -0.247 0.030 0.000) 0.249 2.503 ( 7.265 -10.976 0.000) 13.163 2.592 ( 4.414 -4.507 0.000) 6.309 2.661 ( 0.237 1.917 0.000) 1.932 2.995 ( -6.727 8.977 0.000) 11.218 3.308 ( 7.333 -9.970 0.000) 12.377 3.591 ( -0.945 3.358 0.000) 3.489 3.860 ( -13.385 15.979 0.000) 20.844 4.315 ( 9.090 -8.743 0.000) 12.612 4.656 ( -11.975 14.171 0.000) 18.553 4.912 ( 6.005 -1.326 0.000) 6.150 4.922 ( -6.215 10.020 0.000) 11.791 5.000 ( 1.245 -6.569 0.000) 6.686 5.087 ( -0.214 2.605 0.000) 2.613 5.332 ( -7.363 3.215 0.000) 8.034 5.362 ( 3.181 -11.656 0.000) 12.083 5.417 ( 5.897 6.637 0.000) 8.878 5.740 ( 8.520 -20.511 0.000) 22.210 6.063 ( 2.403 -5.687 0.000) 6.173 6.475 ( 0.040 11.975 0.000) 11.976 6.619 ( -3.864 2.164 0.000) 4.429 6.686 ( -2.212 2.604 0.000) 3.417 6.690 ( 0.530 -9.755 0.000) 9.769 6.745 ( 3.110 0.258 0.000) 3.121 6.969 ( -0.691 0.999 0.000) 1.215 7.491 ( 0.761 -1.020 0.000) 1.272 7.856 ( 1.044 -1.747 0.000) 2.035 8.189 ( -2.534 4.611 0.000) 5.261 8.355 ( 4.776 -8.255 0.000) 9.537 9.487 ( -7.191 12.238 0.000) 14.195 9.806 ( 7.135 -12.259 0.000) 14.185 9.951 ( -2.728 4.098 0.000) 4.923 10.268 ( 0.786 -2.744 0.000) 2.854 10.293 ( 2.476 -2.053 0.000) 3.216 10.386 ( 0.478 -0.624 0.000) 0.786 10.726 ( -2.694 3.916 0.000) 4.754 10.815 ( 1.467 -2.275 0.000) 2.707 10.929 ( -2.142 2.073 0.000) 2.981 11.007 ( 1.197 0.432 0.000) 1.273 11.800 ( 2.527 -4.813 0.000) 5.436 12.127 ( -5.493 8.581 0.000) 10.189 12.768 ( -6.123 10.065 0.000) 11.781 12.997 ( 3.449 -3.814 0.000) 5.142 13.082 ( -6.404 6.439 0.000) 9.081 13.299 ( 3.564 5.442 0.000) 6.505 13.368 ( -0.845 -5.593 0.000) 5.656 13.571 ( 6.117 -11.431 0.000) 12.965 14.892 ( -3.145 8.255 0.000) 8.834 15.026 ( -2.915 -1.174 0.000) 3.142 15.150 ( 7.059 -8.903 0.000) 11.362 15.511 ( 0.568 -0.721 0.000) 0.918 15.678 ( -0.627 0.729 0.000) 0.961 15.706 ( 0.835 -1.138 0.000) 1.411 16.210 ( -6.494 10.967 0.000) 12.746 16.473 ( 4.771 -8.151 0.000) 9.444 17.888 ( -2.595 3.802 0.000) 4.603 17.992 ( 2.369 -3.464 0.000) 4.197 20.895 ( -0.142 -0.139 0.000) 0.198 21.029 ( -0.642 2.076 0.000) 2.173 21.418 ( 0.152 -1.469 0.000) 1.476 21.439 ( 1.372 -1.791 0.000) 2.256 27.323 ( -4.821 6.962 0.000) 8.468 27.523 ( 4.636 -5.969 0.000) 7.558 27.660 ( -0.595 0.975 0.000) 1.142 27.696 ( -0.330 0.910 0.000) 0.968 27.753 ( 2.091 -4.549 0.000) 5.007 29.179 ( -0.424 0.711 0.000) 0.828 29.199 ( 0.415 -0.694 0.000) 0.809 29.399 ( -1.950 3.462 0.000) 3.973 29.852 ( -2.313 3.843 0.000) 4.485 29.874 ( -0.780 1.853 0.000) 2.010 29.921 ( 0.057 -0.097 0.000) 0.113 29.992 ( 1.936 -2.437 0.000) 3.112 30.180 ( -4.550 5.485 0.000) 7.127 30.350 ( -1.602 2.740 0.000) 3.174 30.364 ( 4.142 -5.970 0.000) 7.266 30.417 ( 1.230 -2.098 0.000) 2.432 31.365 ( 1.384 -2.530 0.000) 2.884 33.122 ( 0.832 -1.441 0.000) 1.663 ======================= Grid point 73 (13/36) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( 0.000 0.000 34.276) 34.276 0.658 ( 0.000 0.000 34.276) 34.276 1.246 ( 0.000 0.000 58.363) 58.363 2.011 ( 0.000 0.000 -4.500) 4.500 2.011 ( 0.000 0.000 -4.500) 4.500 2.038 ( 0.000 0.000 2.120) 2.120 2.362 ( -0.000 0.000 3.116) 3.116 2.362 ( -0.000 -0.000 3.116) 3.116 2.392 ( 0.000 0.000 -2.973) 2.973 2.487 ( 0.000 0.000 -2.156) 2.156 2.487 ( 0.000 0.000 -2.156) 2.156 2.591 ( 0.000 0.000 -1.286) 1.286 2.729 ( -0.000 0.000 5.128) 5.128 2.844 ( 0.000 -0.000 2.467) 2.467 2.844 ( -0.000 0.000 2.467) 2.467 3.291 ( -0.000 0.000 22.230) 22.230 3.291 ( 0.000 0.000 22.230) 22.230 3.592 ( 0.000 0.000 -15.727) 15.727 3.592 ( 0.000 0.000 -15.727) 15.727 3.910 ( 0.000 0.000 -8.518) 8.518 4.347 ( 0.000 0.000 -9.826) 9.826 4.347 ( 0.000 0.000 -9.826) 9.826 5.017 ( 0.000 0.000 -9.974) 9.974 5.172 ( -0.000 0.000 -9.869) 9.869 5.430 ( 0.000 0.000 10.825) 10.825 5.430 ( -0.000 0.000 10.825) 10.825 5.549 ( 0.000 -0.000 14.948) 14.948 5.727 ( -0.000 -0.000 -11.546) 11.546 5.727 ( 0.000 0.000 -11.546) 11.546 6.081 ( 0.000 0.000 -0.465) 0.465 6.081 ( 0.000 0.000 -0.465) 0.465 6.312 ( 0.000 -0.000 3.846) 3.846 6.312 ( 0.000 0.000 3.846) 3.846 6.555 ( -0.000 0.000 -24.560) 24.560 7.772 ( 0.000 0.000 24.140) 24.140 8.063 ( 0.000 0.000 6.787) 6.787 8.063 ( -0.000 0.000 6.787) 6.787 8.593 ( 0.000 -0.000 -4.895) 4.895 8.593 ( 0.000 0.000 -4.895) 4.895 8.711 ( -0.000 0.000 -7.106) 7.106 9.756 ( 0.000 0.000 -0.124) 0.124 9.769 ( 0.000 0.000 -2.293) 2.293 10.184 ( 0.000 0.000 8.295) 8.295 10.336 ( 0.000 -0.000 -2.197) 2.197 10.336 ( -0.000 0.000 -2.197) 2.197 10.493 ( 0.000 0.000 -8.054) 8.054 10.493 ( 0.000 -0.000 -8.054) 8.054 10.712 ( 0.000 -0.000 -5.295) 5.295 11.035 ( 0.000 0.000 5.349) 5.349 11.035 ( -0.000 0.000 5.349) 5.349 11.162 ( 0.000 0.000 0.697) 0.697 11.162 ( -0.000 0.000 0.697) 0.697 12.014 ( -0.000 0.000 5.792) 5.792 12.014 ( 0.000 -0.000 5.792) 5.792 12.543 ( 0.000 0.000 -6.878) 6.878 12.543 ( 0.000 -0.000 -6.878) 6.878 13.613 ( 0.000 0.000 0.434) 0.434 13.665 ( -0.000 -0.000 -0.784) 0.784 14.785 ( -0.000 0.000 8.689) 8.689 14.785 ( 0.000 0.000 8.689) 8.689 15.416 ( -0.000 0.000 -6.351) 6.351 15.416 ( 0.000 0.000 -6.351) 6.351 15.833 ( -0.000 0.000 1.196) 1.196 15.933 ( 0.000 0.000 -1.120) 1.120 16.381 ( 0.000 -0.000 2.263) 2.263 16.548 ( -0.000 0.000 -1.618) 1.618 18.084 ( 0.000 0.000 1.588) 1.588 18.217 ( 0.000 0.000 -1.492) 1.492 21.087 ( -0.000 0.000 0.781) 0.781 21.087 ( 0.000 0.000 0.781) 0.781 21.149 ( -0.000 0.000 -0.658) 0.658 21.149 ( 0.000 0.000 -0.658) 0.658 27.215 ( -0.000 0.000 5.712) 5.712 27.215 ( 0.000 0.000 5.712) 5.712 27.687 ( -0.000 0.000 0.653) 0.653 27.736 ( -0.000 0.000 -0.497) 0.497 27.905 ( 0.000 -0.000 -12.740) 12.740 27.905 ( 0.000 0.000 -12.740) 12.740 29.322 ( -0.000 0.000 14.474) 14.474 29.322 ( -0.000 0.000 14.474) 14.474 29.618 ( 0.000 0.000 0.346) 0.346 29.618 ( -0.000 0.000 0.346) 0.346 29.668 ( 0.000 0.000 -0.242) 0.242 29.668 ( 0.000 0.000 -0.242) 0.242 30.107 ( 0.000 0.000 6.315) 6.315 30.187 ( 0.000 -0.000 -7.460) 7.460 30.187 ( 0.000 -0.000 -7.460) 7.460 30.775 ( 0.000 0.000 -9.667) 9.667 33.292 ( 0.000 0.000 7.382) 7.382 33.781 ( 0.000 0.000 -4.491) 4.491 ======================= Grid point 74 (14/36) ======================= q-point: ( 0.12 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( 18.133 10.417 21.431) 29.943 1.002 ( 20.931 12.090 21.420) 32.297 1.590 ( 25.396 14.865 38.310) 48.307 1.888 ( -7.444 -4.467 -1.236) 8.769 2.018 ( 0.735 0.354 -3.944) 4.028 2.088 ( 1.098 0.705 -0.233) 1.325 2.275 ( -7.678 -4.357 9.848) 13.226 2.317 ( -3.062 -2.065 0.263) 3.702 2.372 ( 0.007 0.068 0.762) 0.765 2.468 ( -1.311 -1.850 -1.482) 2.709 2.486 ( -0.579 0.934 -1.962) 2.249 2.589 ( -0.252 -0.669 -1.669) 1.816 2.592 ( -3.765 -2.046 9.802) 10.697 2.866 ( 1.781 1.348 2.110) 3.073 2.971 ( 3.447 1.738 -4.705) 6.086 3.155 ( -14.224 -8.513 9.269) 18.993 3.311 ( -6.878 5.714 12.930) 15.721 3.361 ( 1.153 -9.049 9.527) 13.190 3.608 ( 0.106 0.830 -14.141) 14.166 4.166 ( 9.001 3.984 -17.603) 20.169 4.375 ( 1.896 1.961 -8.530) 8.955 4.442 ( 8.184 5.060 -10.058) 13.919 4.879 ( -9.536 -5.841 -12.317) 16.636 5.093 ( -5.136 -1.570 -10.280) 11.598 5.349 ( -6.330 -6.091 12.237) 15.064 5.453 ( -2.703 -2.307 9.991) 10.604 5.557 ( 5.729 5.828 10.094) 12.987 5.679 ( -1.766 -2.636 -4.824) 5.774 5.820 ( 2.294 4.589 -5.436) 7.474 6.082 ( 4.373 -2.191 -5.780) 7.572 6.177 ( 5.461 4.324 -4.855) 8.491 6.310 ( -2.546 1.530 0.469) 3.008 6.396 ( 6.424 1.874 3.342) 7.480 6.633 ( 4.854 3.009 -17.005) 17.938 7.573 ( -22.274 -12.455 24.574) 35.428 7.592 ( -23.862 -14.123 26.385) 38.276 8.081 ( 0.467 0.453 8.961) 8.985 8.088 ( 1.593 0.725 6.435) 6.668 8.491 ( -10.297 -5.671 -3.168) 12.175 8.810 ( -4.939 -3.340 -5.658) 8.219 9.588 ( -12.708 -6.973 -4.025) 15.044 9.797 ( 4.119 1.967 -12.265) 13.087 10.135 ( -3.234 -2.063 6.127) 7.228 10.301 ( -2.800 -0.759 -1.527) 3.279 10.376 ( 0.760 1.704 1.400) 2.333 10.439 ( -2.080 -4.107 -1.076) 4.728 10.525 ( 1.240 2.370 -7.839) 8.283 10.633 ( 7.145 3.627 -4.037) 8.972 11.009 ( -1.887 -0.936 5.752) 6.125 11.152 ( -0.997 -0.298 0.975) 1.426 11.336 ( 13.147 4.236 1.406) 13.884 11.462 ( 7.989 8.936 -3.606) 12.517 12.104 ( 10.983 -0.397 3.792) 11.626 12.203 ( 11.560 12.026 4.491) 17.275 12.545 ( 0.740 0.588 -4.924) 5.014 12.995 ( 16.010 9.065 -27.149) 32.796 13.606 ( -0.454 -0.239 0.581) 0.775 13.692 ( 2.068 1.215 -1.693) 2.935 14.795 ( 0.769 0.387 8.946) 8.988 14.884 ( 6.574 3.872 7.469) 10.677 15.363 ( -3.678 -2.176 -5.845) 7.240 15.428 ( 0.990 0.586 -6.302) 6.406 15.801 ( -1.934 -1.116 0.891) 2.404 15.906 ( -2.287 -1.318 -0.605) 2.708 16.274 ( -5.881 -3.379 6.686) 9.524 16.570 ( 1.465 0.838 -2.604) 3.103 18.053 ( -1.552 -0.881 0.449) 1.840 18.147 ( -5.320 -3.077 -0.884) 6.209 21.045 ( -2.704 -2.346 1.281) 3.802 21.129 ( 0.673 5.218 0.447) 5.280 21.152 ( 2.303 -2.912 -0.771) 3.792 21.460 ( 10.931 6.513 -17.735) 21.827 27.213 ( -0.334 0.314 5.554) 5.573 27.283 ( 5.722 2.769 6.417) 9.032 27.684 ( -0.217 -0.125 0.642) 0.689 27.723 ( -1.002 -0.575 -0.705) 1.354 27.895 ( -0.760 -0.434 -12.359) 12.390 28.323 ( 20.488 11.820 -35.404) 42.578 29.321 ( -0.032 -0.076 14.232) 14.232 29.333 ( 0.657 0.454 14.038) 14.061 29.634 ( 1.358 1.039 0.835) 1.902 29.689 ( 2.245 -0.032 -0.665) 2.342 29.697 ( 5.666 4.280 0.644) 7.130 29.799 ( 8.540 4.994 -3.562) 10.515 30.078 ( -2.157 -1.253 4.588) 5.222 30.197 ( 0.637 0.366 -6.113) 6.157 30.216 ( 2.210 1.285 -7.312) 7.746 30.730 ( -3.573 -2.066 -9.171) 10.057 32.541 ( -35.558 -20.522 47.243) 62.590 33.666 ( -9.105 -5.257 -6.116) 12.163 ======================= Grid point 75 (15/36) ======================= q-point: ( 0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.342 ( 13.777 6.452 6.478) 16.535 1.478 ( 17.116 9.947 18.183) 26.880 1.663 ( -7.731 -1.947 9.805) 12.637 2.013 ( 2.754 -0.877 -1.932) 3.477 2.031 ( -0.610 -1.304 1.553) 2.118 2.087 ( -0.609 -0.500 0.212) 0.816 2.216 ( -3.486 -2.835 1.203) 4.652 2.302 ( 5.705 3.199 4.671) 8.038 2.355 ( -2.555 -0.503 1.337) 2.927 2.428 ( -0.943 -1.049 -1.592) 2.127 2.481 ( -0.022 1.116 -1.519) 1.885 2.533 ( 2.920 3.528 18.742) 19.293 2.563 ( -0.091 -1.303 -1.173) 1.756 2.831 ( -12.559 -2.626 6.073) 14.195 2.940 ( 4.589 0.762 1.472) 4.879 3.091 ( 10.201 5.532 1.005) 11.648 3.241 ( -6.418 6.570 11.152) 14.448 3.334 ( 5.456 -10.187 13.067) 17.444 3.536 ( -8.154 -3.506 -8.540) 12.317 4.228 ( 2.271 -6.974 -8.724) 11.398 4.421 ( -1.917 5.232 -6.668) 8.689 4.596 ( -6.178 9.159 -12.531) 16.706 4.754 ( 7.568 -6.335 -9.013) 13.366 4.992 ( -6.171 1.484 -7.587) 9.892 5.140 ( -2.598 -11.068 6.805) 13.250 5.410 ( -1.523 4.712 -3.174) 5.882 5.642 ( -2.189 -0.393 -3.589) 4.222 5.683 ( 3.023 1.116 4.180) 5.278 5.963 ( 5.288 8.593 -0.268) 10.093 6.135 ( -6.533 -8.922 1.517) 11.161 6.198 ( 9.641 -0.441 -4.002) 10.448 6.337 ( 0.410 4.596 -8.226) 9.432 6.524 ( 5.020 1.092 4.200) 6.636 6.734 ( 2.391 3.505 -6.383) 7.664 7.094 ( -12.101 -6.491 16.402) 21.391 7.280 ( -10.847 -6.629 12.604) 17.901 8.037 ( -6.166 -3.529 7.939) 10.654 8.132 ( 0.849 1.545 6.670) 6.899 8.152 ( -13.080 -8.106 1.758) 15.488 8.734 ( -0.887 -2.130 -3.244) 3.981 9.293 ( -11.016 -5.175 -2.595) 12.445 9.885 ( 3.653 1.491 -18.842) 19.251 10.041 ( -4.044 -3.595 5.313) 7.583 10.265 ( -1.496 2.280 -1.230) 2.991 10.337 ( -2.940 0.491 -1.704) 3.433 10.463 ( 4.674 -4.435 -1.052) 6.529 10.563 ( -0.980 4.279 -3.935) 5.896 10.772 ( 4.845 1.055 -1.301) 5.126 10.968 ( -1.815 0.059 6.524) 6.772 11.115 ( -1.481 -2.728 1.834) 3.605 11.548 ( 5.644 1.494 3.114) 6.617 11.721 ( 11.401 12.632 -1.391) 17.073 12.311 ( 10.382 -4.314 1.586) 11.354 12.491 ( 5.244 12.703 -1.796) 13.859 12.678 ( 12.026 4.717 0.774) 12.941 13.174 ( 2.991 0.621 -16.751) 17.027 13.610 ( 1.157 1.129 -0.832) 1.818 13.718 ( -1.068 -0.303 -2.206) 2.470 14.813 ( 0.827 0.055 9.898) 9.932 15.043 ( 5.293 4.043 6.999) 9.661 15.299 ( 0.279 -0.495 -3.586) 3.630 15.457 ( 1.403 0.601 -6.150) 6.336 15.759 ( -1.662 -0.917 -0.016) 1.899 15.829 ( -3.901 -2.248 0.390) 4.519 16.135 ( -6.218 -3.365 6.726) 9.758 16.597 ( 0.572 0.291 -4.545) 4.590 17.985 ( -6.003 -2.939 0.753) 6.727 18.042 ( -0.832 -0.939 -1.254) 1.774 20.963 ( -3.336 -2.266 1.609) 4.342 21.102 ( -3.256 -1.636 -1.516) 3.947 21.252 ( 5.688 2.743 0.660) 6.349 21.567 ( 0.009 0.695 -10.606) 10.629 27.209 ( -0.681 0.689 5.283) 5.371 27.448 ( 8.253 3.337 7.391) 11.570 27.678 ( -0.254 -0.114 0.820) 0.866 27.695 ( -1.196 -0.632 -1.013) 1.690 27.875 ( -0.826 -0.302 -11.418) 11.452 28.670 ( 9.960 5.605 -31.510) 33.519 29.321 ( 0.140 -0.201 13.852) 13.854 29.346 ( 0.102 0.605 13.314) 13.328 29.687 ( 2.796 1.421 0.919) 3.268 29.728 ( 1.875 0.294 -0.867) 2.086 29.865 ( 5.934 4.431 0.725) 7.441 29.982 ( 6.425 3.603 -0.383) 7.376 30.024 ( -1.574 -1.009 2.869) 3.425 30.213 ( 0.664 0.408 -4.782) 4.845 30.283 ( 3.187 1.885 -7.417) 8.290 30.623 ( -4.932 -2.921 -7.798) 9.678 31.976 ( -14.358 -8.203 37.027) 40.552 33.400 ( -11.960 -6.907 -9.184) 16.586 ======================= Grid point 76 (16/36) ======================= q-point: ( 0.38 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.381 ( 1.677 -1.385 16.892) 17.031 1.742 ( 5.800 -0.057 8.804) 10.543 1.773 ( 5.106 3.314 7.268) 9.481 1.968 ( -2.356 -0.118 2.730) 3.608 2.016 ( -1.140 2.326 -2.361) 3.505 2.100 ( -1.687 0.307 0.999) 1.985 2.187 ( 2.987 -0.563 -1.471) 3.377 2.236 ( -2.739 -1.791 1.468) 3.587 2.355 ( -0.955 -0.328 -1.905) 2.156 2.387 ( 2.168 2.632 4.806) 5.893 2.449 ( -4.332 0.467 -1.557) 4.627 2.472 ( -3.083 -1.917 -2.986) 4.701 2.599 ( -7.225 -3.246 6.248) 10.088 2.723 ( 5.184 -1.233 1.918) 5.663 3.034 ( -0.469 2.443 1.290) 2.802 3.184 ( -5.674 -2.166 15.977) 17.092 3.263 ( -5.539 0.109 -8.117) 9.828 3.295 ( -0.643 -6.267 8.792) 10.816 3.675 ( 28.373 15.961 9.058) 33.791 4.162 ( 0.096 -7.560 -0.031) 7.561 4.429 ( -0.945 2.565 2.338) 3.597 4.486 ( -9.355 2.524 1.013) 9.742 4.871 ( 2.706 0.617 -3.361) 4.359 4.960 ( 4.052 1.005 -6.317) 7.572 5.032 ( -1.689 -6.302 -15.809) 17.103 5.485 ( -2.647 4.680 -11.808) 12.974 5.546 ( -3.378 -2.304 3.920) 5.665 5.757 ( 1.732 7.609 -10.727) 13.265 5.860 ( -6.433 -9.165 4.412) 12.036 6.156 ( 6.381 -0.452 2.136) 6.745 6.309 ( -3.515 -0.389 -7.875) 8.632 6.379 ( 5.962 1.063 -6.354) 8.777 6.582 ( 2.272 -0.622 6.177) 6.610 6.797 ( -0.181 4.472 -1.668) 4.776 6.921 ( -3.150 -3.214 8.920) 9.991 7.091 ( -4.985 -1.995 8.911) 10.403 7.754 ( -11.500 -6.719 7.115) 15.100 7.974 ( -5.345 -2.599 0.604) 5.974 8.164 ( 0.833 0.517 7.480) 7.544 8.712 ( 0.549 -2.050 -3.654) 4.226 9.133 ( -3.917 -0.462 4.428) 5.930 9.921 ( -4.319 -0.366 3.830) 5.784 9.969 ( 3.138 -1.128 -15.703) 16.053 10.292 ( 1.012 3.632 -2.144) 4.337 10.307 ( -0.479 -0.429 -3.472) 3.532 10.462 ( -0.122 -4.118 -5.223) 6.652 10.585 ( -0.436 2.914 1.569) 3.339 10.835 ( 2.799 -0.855 -1.123) 3.135 10.947 ( -2.013 1.801 6.256) 6.814 11.052 ( -1.232 -3.757 3.170) 5.068 11.625 ( 1.842 1.473 4.375) 4.970 12.040 ( 10.110 8.220 -4.707) 13.854 12.369 ( 2.182 -1.970 1.949) 3.527 12.682 ( 1.779 7.835 -5.795) 9.906 12.957 ( 14.621 2.578 0.234) 14.848 13.184 ( -0.667 -1.411 -6.010) 6.209 13.624 ( -6.087 -3.122 -2.143) 7.169 13.682 ( 2.473 2.720 -7.489) 8.343 14.823 ( 0.442 -0.218 10.619) 10.630 15.124 ( 1.503 1.979 7.905) 8.287 15.402 ( 6.895 4.292 -1.045) 8.188 15.484 ( 1.625 -0.805 -5.996) 6.265 15.706 ( -3.131 -1.717 0.465) 3.601 15.751 ( -1.947 -1.246 0.026) 2.311 15.984 ( -6.483 -2.993 7.709) 10.508 16.595 ( -0.480 -0.320 -6.127) 6.154 17.864 ( -3.883 -1.794 2.497) 4.953 18.042 ( 0.652 0.009 -2.264) 2.356 20.897 ( -1.805 -0.733 1.135) 2.255 21.006 ( -3.773 -3.292 -1.389) 5.196 21.378 ( 4.744 2.993 -0.127) 5.610 21.541 ( -2.208 -0.644 -4.950) 5.458 27.204 ( -0.582 0.545 5.102) 5.164 27.605 ( 5.352 1.235 5.353) 7.669 27.671 ( -0.542 -0.404 -0.709) 0.980 27.679 ( 0.278 0.485 2.240) 2.309 27.865 ( -0.375 0.431 -9.821) 9.838 28.838 ( 4.686 2.513 -26.249) 26.782 29.320 ( 0.159 -0.412 13.046) 13.053 29.348 ( -0.558 0.656 13.228) 13.256 29.746 ( 2.073 0.941 -0.038) 2.277 29.756 ( 1.383 -0.569 -0.564) 1.598 29.911 ( -1.682 -0.318 -0.056) 1.713 30.062 ( 3.278 2.863 3.256) 5.436 30.111 ( 4.292 2.248 2.581) 5.490 30.226 ( 0.387 0.260 -4.234) 4.259 30.356 ( 2.647 1.656 -6.933) 7.604 30.512 ( -3.900 -2.604 -5.715) 7.393 31.757 ( -5.412 -2.982 25.073) 25.823 33.153 ( -7.931 -4.581 -11.284) 14.533 ======================= Grid point 77 (17/36) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.487 ( 0.000 0.000 25.410) 25.410 1.646 ( 0.000 0.000 4.961) 4.961 1.872 ( 0.000 0.000 1.756) 1.756 1.969 ( 0.000 -0.000 1.583) 1.583 2.050 ( -0.000 0.000 0.820) 0.820 2.057 ( 0.000 -0.000 -6.420) 6.420 2.165 ( 0.000 0.000 0.648) 0.648 2.242 ( -0.000 0.000 2.088) 2.088 2.311 ( 0.000 0.000 -1.951) 1.951 2.349 ( 0.000 0.000 -2.571) 2.571 2.422 ( 0.000 0.000 2.165) 2.165 2.472 ( 0.000 0.000 -3.009) 3.009 2.676 ( -0.000 0.000 3.646) 3.646 2.798 ( -0.000 -0.000 10.127) 10.127 2.810 ( 0.000 0.000 4.189) 4.189 3.147 ( 0.000 -0.000 6.514) 6.514 3.245 ( 0.000 0.000 7.959) 7.959 3.260 ( 0.000 -0.000 -2.971) 2.971 4.114 ( 0.000 0.000 1.592) 1.592 4.217 ( 0.000 0.000 14.458) 14.458 4.248 ( -0.000 -0.000 4.349) 4.349 4.578 ( 0.000 0.000 11.222) 11.222 4.772 ( 0.000 -0.000 -18.641) 18.641 4.870 ( 0.000 0.000 -15.028) 15.028 5.172 ( 0.000 0.000 -10.604) 10.604 5.418 ( 0.000 0.000 -1.766) 1.766 5.479 ( 0.000 0.000 5.874) 5.874 5.763 ( 0.000 0.000 3.151) 3.151 5.867 ( 0.000 0.000 -21.022) 21.022 6.156 ( 0.000 0.000 -1.723) 1.723 6.333 ( 0.000 -0.000 -5.950) 5.950 6.373 ( -0.000 0.000 -0.440) 0.440 6.630 ( 0.000 0.000 0.599) 0.599 6.805 ( 0.000 0.000 1.593) 1.593 6.879 ( 0.000 -0.000 6.165) 6.165 7.053 ( 0.000 0.000 7.918) 7.918 7.603 ( 0.000 0.000 8.603) 8.603 7.904 ( 0.000 0.000 -1.851) 1.851 8.174 ( 0.000 0.000 7.843) 7.843 8.707 ( 0.000 0.000 -3.931) 3.931 9.105 ( 0.000 0.000 8.554) 8.554 9.868 ( 0.000 0.000 6.332) 6.332 10.000 ( 0.000 0.000 -17.145) 17.145 10.301 ( 0.000 0.000 -3.985) 3.985 10.356 ( 0.000 0.000 -4.220) 4.220 10.403 ( 0.000 0.000 -3.807) 3.807 10.599 ( 0.000 0.000 2.101) 2.101 10.861 ( 0.000 0.000 -1.851) 1.851 10.931 ( 0.000 0.000 5.810) 5.810 11.019 ( 0.000 -0.000 4.301) 4.301 11.649 ( 0.000 0.000 4.731) 4.731 12.184 ( 0.000 0.000 -7.108) 7.108 12.378 ( 0.000 0.000 2.218) 2.218 12.728 ( 0.000 0.000 -6.660) 6.660 13.137 ( -0.000 0.000 -0.292) 0.292 13.184 ( 0.000 0.000 -1.851) 1.851 13.497 ( 0.000 0.000 -1.270) 1.270 13.727 ( 0.000 0.000 -12.165) 12.165 14.826 ( 0.000 0.000 10.914) 10.914 15.154 ( 0.000 0.000 10.924) 10.924 15.489 ( 0.000 0.000 -5.517) 5.517 15.521 ( 0.000 0.000 -2.523) 2.523 15.667 ( 0.000 0.000 0.509) 0.509 15.716 ( 0.000 0.000 -1.326) 1.326 15.893 ( 0.000 -0.000 9.916) 9.916 16.587 ( 0.000 0.000 -6.712) 6.712 17.819 ( 0.000 0.000 3.172) 3.172 18.051 ( 0.000 0.000 -2.612) 2.612 20.885 ( 0.000 0.000 0.526) 0.526 20.942 ( 0.000 0.000 -0.902) 0.902 21.463 ( 0.000 0.000 -1.434) 1.434 21.491 ( 0.000 0.000 -2.303) 2.303 27.201 ( 0.000 0.000 5.049) 5.049 27.646 ( 0.000 0.000 0.423) 0.423 27.664 ( 0.000 0.000 -1.144) 1.144 27.698 ( 0.000 0.000 6.273) 6.273 27.866 ( 0.000 0.000 -8.075) 8.075 28.893 ( 0.000 0.000 -24.439) 24.439 29.319 ( 0.000 0.000 12.249) 12.249 29.345 ( 0.000 0.000 13.706) 13.706 29.765 ( 0.000 -0.000 0.100) 0.100 29.771 ( 0.000 0.000 -0.658) 0.658 29.887 ( 0.000 0.000 -1.381) 1.381 30.118 ( 0.000 0.000 3.074) 3.074 30.159 ( 0.000 0.000 3.897) 3.897 30.231 ( 0.000 0.000 -4.502) 4.502 30.398 ( 0.000 0.000 -5.268) 5.268 30.451 ( 0.000 0.000 -5.480) 5.480 31.696 ( 0.000 0.000 21.346) 21.346 33.055 ( 0.000 0.000 -11.925) 11.925 ======================= Grid point 83 (18/36) ======================= q-point: ( 0.12 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.276 ( 10.924 20.347 11.351) 25.733 1.356 ( 11.283 19.488 18.303) 29.019 1.710 ( -3.586 -11.080 2.492) 11.909 1.981 ( 0.019 8.446 7.592) 11.356 2.025 ( 1.491 1.040 -2.907) 3.429 2.084 ( -0.665 -2.092 0.584) 2.272 2.222 ( 1.584 4.216 12.865) 13.630 2.270 ( 0.594 0.536 3.501) 3.592 2.359 ( -0.109 -0.886 1.385) 1.647 2.435 ( -1.938 -0.737 -1.436) 2.522 2.481 ( 1.905 -0.829 -0.450) 2.126 2.537 ( -1.474 -1.889 10.993) 11.251 2.577 ( -0.712 -1.007 0.190) 1.248 2.896 ( -0.065 -5.697 0.828) 5.758 2.988 ( 2.423 -0.940 0.474) 2.642 3.006 ( -2.049 3.078 1.770) 4.100 3.145 ( -1.443 -6.398 18.497) 19.625 3.400 ( -3.868 0.852 11.892) 12.534 3.627 ( 0.657 -0.073 -12.998) 13.014 4.179 ( -6.485 -2.442 -11.578) 13.493 4.418 ( 4.708 1.221 -6.898) 8.440 4.551 ( 4.047 -0.404 -14.400) 14.963 4.806 ( -1.242 4.708 -12.268) 13.199 4.999 ( 0.205 -6.738 -5.377) 8.623 5.326 ( -13.963 1.720 14.310) 20.067 5.400 ( 0.483 -3.465 -8.012) 8.742 5.479 ( 8.741 -5.881 7.127) 12.719 5.684 ( -4.645 -2.509 -3.057) 6.100 5.900 ( 8.170 6.799 2.320) 10.879 6.168 ( -2.623 1.591 -3.975) 5.021 6.221 ( -2.977 3.472 -5.608) 7.237 6.370 ( 8.805 3.737 -2.300) 9.838 6.461 ( -0.444 5.309 1.851) 5.640 6.700 ( 2.496 1.885 -8.092) 8.676 7.178 ( -8.818 -16.153 20.191) 27.319 7.353 ( -7.348 -12.090 14.339) 20.144 8.074 ( -0.791 -1.721 8.304) 8.517 8.108 ( -0.155 -0.136 6.778) 6.781 8.261 ( -7.993 -14.533 0.554) 16.596 8.722 ( -3.657 -4.155 -2.761) 6.185 9.404 ( -4.422 -9.296 -3.983) 11.038 9.815 ( -0.467 0.622 -17.433) 17.451 10.086 ( -2.294 -2.261 4.587) 5.605 10.292 ( 1.757 -2.232 -0.580) 2.899 10.332 ( 0.861 -2.894 -1.754) 3.492 10.441 ( -4.634 3.279 -0.599) 5.708 10.560 ( 3.823 0.407 -4.790) 6.141 10.738 ( 1.536 4.974 -1.411) 5.393 10.973 ( -0.448 -2.368 6.424) 6.861 11.134 ( -1.543 0.297 1.289) 2.033 11.525 ( 3.569 11.664 1.484) 12.288 11.665 ( 12.203 7.577 -1.279) 14.421 12.198 ( -1.008 11.523 3.138) 11.985 12.523 ( 12.551 3.682 0.284) 13.083 12.571 ( 1.898 13.889 -1.114) 14.062 13.152 ( 1.842 4.594 -20.423) 21.014 13.596 ( -0.134 -0.746 0.886) 1.165 13.719 ( 0.340 0.271 -2.253) 2.294 14.819 ( 0.718 1.850 9.834) 10.033 14.998 ( 4.218 6.134 7.076) 10.270 15.286 ( -2.769 -4.087 -4.472) 6.661 15.461 ( 1.282 2.382 -6.116) 6.687 15.770 ( -0.905 -1.598 0.093) 1.838 15.854 ( -2.090 -3.642 0.158) 4.202 16.179 ( -2.901 -5.258 6.592) 8.917 16.589 ( 0.274 0.531 -3.974) 4.019 18.029 ( -0.196 -2.288 -0.620) 2.379 18.044 ( -3.965 -5.008 0.001) 6.387 21.040 ( -4.248 0.304 0.509) 4.289 21.057 ( 2.080 -4.690 0.620) 5.168 21.232 ( 1.625 4.403 -0.165) 4.696 21.554 ( 1.197 1.051 -12.821) 12.919 27.216 ( 1.024 -0.054 5.115) 5.216 27.397 ( 3.221 7.782 7.340) 11.171 27.679 ( -0.150 -0.293 0.751) 0.820 27.703 ( -0.676 -1.230 -0.948) 1.694 27.868 ( -1.049 -1.989 -11.324) 11.545 28.611 ( 7.334 12.880 -33.692) 36.808 29.317 ( -0.235 -0.169 13.717) 13.720 29.348 ( 0.669 0.627 13.568) 13.599 29.686 ( 2.003 3.249 0.691) 3.879 29.708 ( 0.875 2.817 0.439) 2.982 29.829 ( 4.540 6.814 -0.011) 8.188 29.928 ( 3.573 6.241 -1.860) 7.428 30.037 ( -1.388 -2.289 3.165) 4.146 30.210 ( 0.525 0.893 -5.164) 5.266 30.261 ( 1.720 2.917 -7.314) 8.060 30.654 ( -2.888 -4.935 -8.229) 10.021 32.078 ( -10.819 -18.841 41.441) 46.791 33.476 ( -6.925 -11.992 -8.399) 16.196 ======================= Grid point 84 (19/36) ======================= q-point: ( 0.25 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.439 ( -6.253 2.367 9.357) 11.501 1.651 ( 5.207 2.385 14.485) 15.576 1.731 ( 9.062 10.924 9.433) 17.042 1.981 ( -1.026 -3.752 1.089) 4.040 2.022 ( 5.499 3.373 5.977) 8.794 2.063 ( -1.183 0.901 -1.864) 2.385 2.193 ( -2.034 0.223 -0.261) 2.063 2.271 ( -4.002 -2.983 1.419) 5.189 2.334 ( 0.628 -2.648 -1.823) 3.276 2.419 ( -0.200 0.242 2.966) 2.982 2.474 ( -0.683 -1.753 -2.121) 2.835 2.524 ( -2.126 -1.480 -3.200) 4.117 2.638 ( 0.636 0.428 4.654) 4.717 2.777 ( -10.730 -2.951 5.194) 12.280 2.954 ( 4.617 -7.812 12.309) 15.293 3.162 ( 0.757 5.211 2.305) 5.748 3.271 ( 7.940 6.798 13.170) 16.814 3.374 ( 12.368 7.326 9.246) 17.092 3.520 ( -10.960 2.960 -6.257) 12.963 4.043 ( -1.587 -8.042 -6.006) 10.162 4.513 ( 3.504 1.402 -4.662) 5.999 4.666 ( 5.590 5.470 -12.865) 15.056 4.796 ( -3.859 4.827 -9.855) 11.632 4.975 ( 1.636 -4.045 -6.799) 8.079 5.036 ( -13.513 1.566 11.461) 17.788 5.444 ( 4.360 -9.336 -7.512) 12.752 5.603 ( -2.117 0.498 2.330) 3.187 5.660 ( 10.708 3.075 -7.868) 13.639 5.865 ( -5.855 -15.899 1.387) 17.000 6.129 ( -2.827 5.800 -3.665) 7.421 6.302 ( 4.249 4.110 -5.280) 7.926 6.410 ( -4.520 3.955 -5.658) 8.251 6.578 ( 3.505 4.950 4.342) 7.460 6.762 ( 3.935 -1.349 2.341) 4.773 6.955 ( -4.022 -5.483 9.743) 11.882 7.141 ( -5.254 -6.063 9.467) 12.409 7.874 ( -11.581 -11.666 5.067) 17.202 8.012 ( -3.009 -5.529 3.990) 7.453 8.169 ( 0.209 1.918 6.403) 6.688 8.615 ( -0.573 -8.060 -2.347) 8.415 9.286 ( -5.404 4.028 -0.096) 6.740 9.842 ( 5.037 -3.340 -15.417) 16.560 10.007 ( -4.550 -0.678 4.173) 6.211 10.283 ( -0.327 -0.965 -0.615) 1.190 10.337 ( 1.503 -2.823 -2.419) 4.010 10.402 ( -1.047 0.242 -3.778) 3.928 10.619 ( 1.427 1.585 -0.839) 2.291 10.779 ( 0.806 0.532 -0.340) 1.024 10.964 ( 1.811 -2.122 6.176) 6.777 11.080 ( -5.203 1.292 1.174) 5.488 11.720 ( 2.526 11.093 1.256) 11.446 11.891 ( 7.073 3.285 -2.821) 8.293 12.356 ( 4.860 9.924 2.767) 11.391 12.694 ( 11.428 4.639 -1.278) 12.399 12.825 ( 1.981 10.960 -2.170) 11.347 13.180 ( -0.675 0.622 -12.669) 12.702 13.604 ( 2.801 -2.381 -1.540) 3.986 13.678 ( -2.672 -4.296 -2.492) 5.639 14.849 ( -0.574 3.590 11.098) 11.678 15.128 ( 2.264 3.730 5.802) 7.260 15.239 ( 5.001 -4.403 -1.138) 6.760 15.503 ( 0.061 2.675 -5.183) 5.833 15.739 ( -1.485 -0.968 0.005) 1.772 15.768 ( -2.699 -3.470 0.804) 4.469 16.079 ( -4.209 -1.015 5.815) 7.250 16.580 ( -0.168 -2.230 -5.351) 5.799 17.924 ( -4.094 -2.516 1.465) 5.024 18.019 ( 0.677 -1.122 -1.510) 1.999 20.959 ( -4.555 1.072 0.852) 4.756 21.023 ( -1.209 -4.096 -0.681) 4.325 21.321 ( 3.919 2.978 0.016) 4.922 21.543 ( -0.502 -3.035 -6.739) 7.408 27.236 ( -0.123 1.850 4.217) 4.607 27.530 ( 4.041 3.952 6.347) 8.499 27.675 ( -0.116 -0.005 1.289) 1.294 27.682 ( -0.279 -0.337 -0.510) 0.672 27.833 ( 0.612 -3.462 -8.674) 9.359 28.820 ( 4.255 8.071 -28.477) 29.903 29.312 ( 0.066 -0.441 12.752) 12.760 29.359 ( -0.036 -0.022 13.107) 13.107 29.743 ( 0.080 4.253 0.446) 4.278 29.767 ( 1.393 3.439 0.036) 3.710 29.948 ( -0.687 2.358 0.639) 2.538 30.020 ( 4.773 1.393 1.509) 5.196 30.040 ( 3.497 1.776 2.418) 4.608 30.230 ( 0.327 1.230 -4.663) 4.833 30.326 ( 2.399 2.001 -6.915) 7.587 30.542 ( -3.699 -4.713 -6.248) 8.656 31.800 ( -5.784 -8.198 28.694) 30.398 33.226 ( -7.612 -9.119 -10.770) 16.034 ======================= Grid point 85 (20/36) ======================= q-point: ( 0.38 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.497 ( 3.966 12.372 21.693) 25.285 1.664 ( -1.092 -2.603 9.534) 9.943 1.863 ( 0.248 -0.181 -0.638) 0.708 1.997 ( 0.521 5.434 4.669) 7.183 2.047 ( 0.187 -0.212 -1.211) 1.244 2.111 ( -1.420 -4.013 1.163) 4.412 2.174 ( -2.188 3.509 -1.304) 4.336 2.205 ( 1.617 -1.367 2.431) 3.224 2.323 ( -0.160 -0.991 -1.054) 1.456 2.408 ( -6.505 -3.759 -0.176) 7.515 2.425 ( -2.837 -1.304 -4.966) 5.866 2.497 ( -5.838 -1.326 4.525) 7.504 2.599 ( 8.511 8.458 12.307) 17.188 2.643 ( 4.600 -5.069 -3.173) 7.544 2.965 ( 4.459 -12.615 9.889) 16.638 3.044 ( -9.199 -3.664 9.769) 13.910 3.313 ( -6.017 10.179 -0.603) 11.840 3.406 ( -3.409 6.579 1.966) 7.666 3.849 ( 8.599 -7.152 5.247) 12.354 4.118 ( 20.220 12.261 -5.011) 24.172 4.486 ( -7.468 7.807 6.829) 12.781 4.722 ( -11.775 14.165 3.763) 18.801 4.826 ( -4.735 -7.104 -15.644) 17.822 4.944 ( -5.861 0.242 -4.210) 7.220 5.027 ( 17.003 2.820 -13.404) 21.834 5.302 ( -2.922 -10.657 -1.990) 11.228 5.486 ( -6.894 -11.850 4.245) 14.352 5.675 ( 7.231 -6.368 -1.420) 9.739 5.882 ( 3.406 0.217 -7.501) 8.240 6.194 ( -6.952 -1.590 -6.463) 9.624 6.226 ( 7.052 0.481 -2.416) 7.470 6.465 ( -1.120 5.616 -9.339) 10.955 6.641 ( -0.933 4.775 6.518) 8.134 6.780 ( 1.097 -2.971 7.003) 7.686 6.912 ( -0.535 1.239 3.007) 3.296 7.040 ( -1.169 -3.451 7.997) 8.788 7.619 ( -4.934 -5.855 6.528) 10.062 7.903 ( -2.006 -4.118 -1.065) 4.703 8.188 ( -0.559 1.827 7.155) 7.406 8.563 ( 4.962 -9.465 -0.987) 10.733 9.268 ( -6.362 10.647 4.105) 13.065 9.897 ( 5.531 -5.435 -11.881) 14.188 9.926 ( -4.245 1.244 4.054) 6.000 10.286 ( 1.562 -0.828 -3.842) 4.229 10.339 ( 2.263 -1.693 -1.775) 3.337 10.375 ( -1.130 -2.737 -3.906) 4.902 10.643 ( -1.425 2.929 0.663) 3.324 10.803 ( 2.195 -0.706 -0.358) 2.333 10.968 ( -0.176 -3.650 2.091) 4.210 11.015 ( -1.983 3.591 4.581) 6.150 11.812 ( -5.295 12.763 1.620) 13.913 11.995 ( 6.466 -6.804 -2.398) 9.689 12.526 ( -0.316 12.001 -0.283) 12.009 12.836 ( -7.001 7.549 -7.595) 12.794 13.002 ( 12.612 2.025 0.818) 12.800 13.184 ( 1.755 1.653 -4.056) 4.718 13.510 ( -5.300 -8.074 -1.741) 9.814 13.654 ( 4.106 -5.732 -9.151) 11.552 14.869 ( -1.905 4.546 10.953) 12.012 15.152 ( -0.043 0.502 8.745) 8.759 15.348 ( 9.257 -6.370 -0.351) 11.242 15.512 ( -0.407 0.321 -2.487) 2.540 15.678 ( -2.279 -0.789 0.368) 2.440 15.726 ( -0.358 -1.176 -0.317) 1.270 16.019 ( -5.825 6.662 4.724) 10.031 16.551 ( 1.166 -4.133 -5.986) 7.367 17.854 ( -2.779 1.037 2.402) 3.817 18.028 ( 1.512 -1.411 -1.952) 2.844 20.907 ( -2.141 0.283 0.583) 2.237 20.967 ( -1.853 0.841 -0.925) 2.235 21.414 ( 4.136 0.416 -0.931) 4.260 21.489 ( -1.256 -4.016 -3.076) 5.213 27.243 ( -2.162 3.280 3.945) 5.568 27.600 ( 3.110 -2.184 0.498) 3.832 27.670 ( -0.352 0.336 -0.494) 0.694 27.699 ( 0.911 1.509 4.013) 4.383 27.818 ( 1.605 -4.101 -4.221) 6.100 28.930 ( 0.064 5.618 -25.834) 26.438 29.312 ( 0.488 -0.288 11.726) 11.739 29.346 ( -0.553 -1.077 12.737) 12.794 29.775 ( -0.987 3.572 0.621) 3.757 29.819 ( -0.342 4.297 0.351) 4.325 29.926 ( -2.391 2.267 -1.032) 3.453 30.091 ( 1.974 -0.261 3.822) 4.309 30.138 ( 3.473 0.533 1.751) 3.926 30.242 ( -0.365 1.139 -4.847) 4.992 30.379 ( 1.979 0.390 -5.686) 6.033 30.441 ( -1.683 -4.100 -4.345) 6.207 31.677 ( -0.894 -4.474 22.301) 22.763 33.058 ( -2.714 -4.120 -11.965) 12.942 ======================= Grid point 86 (21/36) ======================= q-point: (-0.50 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( -9.299 4.058 17.612) 20.325 1.737 ( 5.460 2.062 12.579) 13.867 1.885 ( -2.808 -1.187 2.047) 3.672 1.940 ( -6.201 -0.355 5.638) 8.389 1.997 ( -1.399 -0.551 -3.768) 4.056 2.066 ( 2.443 1.154 0.333) 2.722 2.196 ( 3.320 2.416 0.923) 4.209 2.222 ( -1.814 -0.750 -0.285) 1.984 2.324 ( 1.565 -0.639 -4.194) 4.522 2.377 ( 3.845 1.822 1.348) 4.464 2.429 ( 3.638 3.429 3.050) 5.856 2.439 ( -1.150 -2.050 -2.905) 3.737 2.627 ( -7.848 -2.189 4.090) 9.117 2.716 ( 2.298 -5.903 8.307) 10.446 2.966 ( 9.091 6.100 8.884) 14.099 3.019 ( 7.873 -6.411 7.166) 12.428 3.291 ( -8.295 9.621 -0.155) 12.704 3.433 ( -1.347 7.192 -0.149) 7.319 3.808 ( -0.515 -13.653 7.026) 15.363 4.214 ( -16.004 -7.151 -1.741) 17.615 4.520 ( -9.487 5.932 5.394) 12.421 4.582 ( -0.651 12.177 2.099) 12.374 4.874 ( 0.725 2.376 -7.290) 7.701 4.918 ( 7.096 7.674 -10.496) 14.812 5.100 ( -6.753 -5.813 -13.868) 16.484 5.292 ( 10.028 -6.725 -10.128) 15.760 5.403 ( 8.973 -4.053 6.127) 11.597 5.727 ( 0.515 -5.778 1.849) 6.088 5.880 ( -1.307 -1.627 -4.682) 5.126 6.073 ( 6.033 -3.562 -3.637) 7.894 6.386 ( -0.632 0.503 -5.765) 5.821 6.472 ( -2.856 9.482 -4.354) 10.818 6.653 ( -0.613 1.138 1.618) 2.071 6.740 ( -3.587 -2.782 4.705) 6.538 6.911 ( 0.391 -1.373 6.695) 6.846 7.020 ( 2.929 -0.205 7.069) 7.655 7.622 ( 7.587 1.390 6.523) 10.102 7.898 ( 4.191 -0.519 -1.385) 4.445 8.185 ( -1.355 1.149 6.563) 6.799 8.584 ( 7.313 -8.442 -0.031) 11.169 9.254 ( -7.185 10.649 3.713) 13.372 9.882 ( 0.432 -4.023 -6.134) 7.349 9.943 ( 3.089 0.836 -1.322) 3.463 10.273 ( -1.007 -2.626 -3.120) 4.200 10.325 ( -1.067 -1.356 -2.864) 3.344 10.407 ( 5.620 -0.895 -5.186) 7.699 10.624 ( -3.606 2.192 1.366) 4.435 10.827 ( 1.214 -1.704 -0.794) 2.238 10.918 ( -0.344 -1.713 3.276) 3.712 11.070 ( 1.847 4.351 4.087) 6.249 11.810 ( -8.874 11.363 2.196) 14.584 11.977 ( 1.321 -10.646 -1.516) 10.834 12.549 ( -7.827 8.600 -0.832) 11.658 12.730 ( -9.151 0.488 -5.965) 10.934 13.122 ( -2.946 -4.838 -1.525) 5.866 13.186 ( -2.178 3.408 -3.228) 5.175 13.494 ( 9.933 0.359 -1.754) 10.093 13.635 ( 1.883 -7.928 -9.879) 12.806 14.876 ( -2.587 4.502 10.014) 11.280 15.135 ( -1.376 -1.522 10.322) 10.524 15.354 ( 1.089 -9.391 -0.705) 9.480 15.524 ( 0.962 0.174 -2.669) 2.842 15.680 ( 1.799 1.092 0.478) 2.159 15.727 ( 1.305 0.081 -0.578) 1.429 16.009 ( -3.542 8.252 4.869) 10.215 16.552 ( 3.025 -3.010 -5.994) 7.358 17.848 ( 0.124 2.524 2.581) 3.612 18.033 ( 0.769 -1.648 -2.076) 2.760 20.897 ( 0.328 1.633 0.826) 1.859 20.988 ( 1.370 2.929 -1.298) 3.484 21.408 ( -2.549 -3.701 -0.857) 4.575 21.484 ( 3.486 -1.175 -3.015) 4.757 27.231 ( -2.453 2.778 4.257) 5.644 27.619 ( 1.789 -2.578 -0.455) 3.170 27.671 ( -0.024 0.414 -0.745) 0.853 27.713 ( -2.328 1.188 7.109) 7.574 27.798 ( 2.540 -5.033 -6.391) 8.522 28.933 ( -4.745 2.844 -26.056) 26.636 29.321 ( 0.143 -0.438 12.900) 12.908 29.332 ( 0.677 -0.399 11.246) 11.273 29.781 ( -2.077 2.616 0.856) 3.448 29.836 ( -2.475 3.559 1.093) 4.470 29.923 ( -1.575 3.719 -1.751) 4.402 30.071 ( -1.745 -4.109 2.318) 5.030 30.137 ( -1.701 -2.073 3.776) 4.631 30.243 ( -0.935 0.961 -4.921) 5.100 30.373 ( -0.975 -1.732 -5.967) 6.290 30.452 ( 4.220 -0.270 -4.376) 6.085 31.675 ( 4.204 -1.536 22.403) 22.846 33.058 ( 4.927 0.291 -11.963) 12.941 ======================= Grid point 87 (22/36) ======================= q-point: (-0.38 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.494 ( 2.361 6.282 13.969) 15.497 1.652 ( -13.057 -5.363 4.782) 14.904 1.702 ( -11.065 -2.909 12.010) 16.588 1.963 ( 4.788 -0.948 3.842) 6.211 2.014 ( 0.860 0.473 0.503) 1.103 2.120 ( -4.839 -3.142 -0.352) 5.780 2.172 ( 3.849 3.998 1.002) 5.640 2.296 ( 3.224 1.244 -0.460) 3.486 2.316 ( 1.175 -0.554 0.607) 1.434 2.409 ( 1.507 -0.846 0.180) 1.738 2.448 ( 2.598 2.722 0.645) 3.818 2.509 ( 2.258 1.471 -3.358) 4.305 2.682 ( 1.160 3.985 6.538) 7.744 2.690 ( 2.814 -0.715 6.832) 7.423 3.040 ( 7.617 -7.956 13.178) 17.175 3.083 ( -9.570 5.863 0.115) 11.224 3.314 ( -21.582 -8.012 8.048) 24.388 3.336 ( 6.664 1.249 10.057) 12.129 3.577 ( -0.844 5.881 -4.712) 7.583 4.112 ( 8.449 -7.613 -4.498) 12.230 4.417 ( -3.816 0.241 -2.803) 4.741 4.588 ( -8.487 8.808 -8.671) 14.993 4.888 ( 2.745 0.331 -0.253) 2.776 4.931 ( -3.454 -2.439 -11.166) 11.939 5.197 ( 7.150 7.273 -3.622) 10.824 5.360 ( 3.796 -0.640 -3.697) 5.337 5.462 ( -0.049 -7.251 -3.475) 8.041 5.732 ( -1.665 1.563 -6.032) 6.450 5.852 ( 10.625 -6.414 2.897) 12.744 6.173 ( -1.074 1.738 4.233) 4.700 6.319 ( -3.000 -1.632 -8.812) 9.451 6.451 ( -8.451 7.305 -3.414) 11.680 6.598 ( -5.111 -6.444 3.406) 8.902 6.688 ( 2.000 1.366 -0.875) 2.575 6.956 ( 6.416 0.299 10.639) 12.428 7.140 ( 8.587 1.846 9.063) 12.621 7.875 ( 15.886 4.196 5.873) 17.449 8.003 ( 6.113 0.266 3.068) 6.845 8.167 ( -1.486 0.727 5.544) 5.786 8.642 ( 7.070 -5.217 -0.943) 8.837 9.267 ( -0.816 7.892 -1.029) 8.001 9.843 ( 0.899 -5.488 -13.397) 14.506 10.025 ( 3.266 2.351 2.869) 4.942 10.245 ( 0.025 0.956 -1.712) 1.961 10.310 ( 0.353 -0.520 -2.197) 2.286 10.474 ( 3.454 -3.693 -5.652) 7.584 10.576 ( -3.867 2.765 0.593) 4.791 10.807 ( -1.007 -2.222 -0.613) 2.515 10.928 ( 1.941 -0.123 5.641) 5.967 11.133 ( 0.471 2.330 2.210) 3.246 11.725 ( -10.017 4.230 2.152) 11.084 11.828 ( -8.643 -3.337 -0.401) 9.273 12.465 ( -8.415 -4.305 -1.146) 9.521 12.543 ( -7.827 2.842 -0.754) 8.361 12.897 ( -13.683 -2.959 -1.271) 14.057 13.210 ( -1.167 -0.089 -12.918) 12.971 13.591 ( 0.830 -3.400 -1.828) 3.948 13.665 ( 6.116 1.148 -2.187) 6.596 14.860 ( -3.118 1.990 10.424) 11.061 15.092 ( -2.770 0.016 6.484) 7.051 15.264 ( 0.103 -6.229 -0.965) 6.305 15.512 ( -2.729 0.609 -5.241) 5.940 15.736 ( 1.971 0.963 0.088) 2.195 15.771 ( 3.882 0.462 0.588) 3.953 16.072 ( 3.345 3.620 5.925) 7.708 16.581 ( 1.990 -1.004 -5.356) 5.801 17.914 ( 4.303 2.532 1.685) 5.269 18.027 ( 0.567 -1.324 -1.662) 2.199 20.954 ( 2.427 4.190 1.007) 4.946 21.040 ( 2.582 -1.393 -0.862) 3.058 21.320 ( -4.017 -1.686 -0.041) 4.357 21.531 ( 2.875 -0.556 -6.648) 7.264 27.219 ( -1.432 1.726 4.738) 5.242 27.562 ( -6.256 -2.937 6.527) 9.506 27.675 ( -0.288 0.050 2.104) 2.125 27.680 ( 0.720 0.311 -1.067) 1.324 27.824 ( 3.445 -1.809 -9.590) 10.349 28.823 ( -9.153 0.193 -28.787) 30.208 29.316 ( 0.269 -0.640 13.502) 13.519 29.348 ( 0.280 0.757 11.814) 11.842 29.750 ( -3.665 1.376 0.916) 4.021 29.788 ( -4.726 -0.077 1.168) 4.868 29.925 ( -2.840 1.801 -0.882) 3.476 30.006 ( -0.294 -1.824 2.324) 2.968 30.053 ( -4.469 -2.724 2.391) 5.754 30.230 ( -1.228 0.371 -4.678) 4.851 30.325 ( -2.832 -1.002 -7.107) 7.715 30.545 ( 5.665 0.626 -6.238) 8.450 31.798 ( 10.042 1.023 28.818) 30.534 33.226 ( 11.703 2.031 -10.768) 16.032 ======================= Grid point 92 (23/36) ======================= q-point: ( 0.25 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.589 ( 4.219 10.591 15.272) 19.058 1.656 ( -2.551 2.282 15.102) 15.485 1.864 ( -1.347 -2.188 1.686) 3.073 1.960 ( 6.924 4.944 3.304) 9.127 2.005 ( -0.204 -1.269 2.410) 2.731 2.156 ( 1.113 -5.136 0.221) 5.260 2.191 ( 0.863 4.719 0.055) 4.798 2.236 ( -5.394 0.412 1.609) 5.644 2.281 ( 2.122 -1.435 0.399) 2.592 2.413 ( 0.988 -1.811 -1.930) 2.825 2.437 ( 0.604 -1.375 -4.552) 4.793 2.558 ( -1.556 -6.736 -0.230) 6.917 2.595 ( 2.720 9.861 12.243) 15.954 2.667 ( 4.102 -9.870 5.644) 12.087 2.753 ( -16.080 -4.932 13.230) 21.399 3.143 ( -1.265 -5.674 7.333) 9.357 3.415 ( -1.700 -5.096 -5.520) 7.702 3.565 ( 4.103 17.357 3.879) 18.252 3.656 ( 11.208 3.899 7.076) 13.817 4.002 ( -2.032 9.294 -6.672) 11.620 4.653 ( 9.057 10.354 -9.177) 16.536 4.773 ( 4.126 -3.340 -3.048) 6.121 4.822 ( -1.177 2.532 -7.421) 7.928 4.964 ( -1.482 4.696 -14.285) 15.110 5.038 ( -4.922 -1.500 3.540) 6.246 5.333 ( 3.320 -2.783 -1.854) 4.713 5.395 ( -4.187 -17.613 -4.376) 18.626 5.576 ( -7.072 0.160 10.169) 12.388 5.784 ( -0.349 -3.336 -6.999) 7.762 6.122 ( 0.441 -7.699 0.728) 7.746 6.344 ( -4.322 4.552 -11.734) 13.307 6.522 ( -1.942 4.307 -7.594) 8.944 6.669 ( 6.720 2.436 7.806) 10.584 6.768 ( 0.227 4.447 6.038) 7.502 6.877 ( 0.825 -3.478 8.983) 9.668 7.036 ( -1.822 -3.771 4.962) 6.493 7.639 ( -5.658 -9.591 4.642) 12.064 7.892 ( -2.901 -5.566 -0.464) 6.293 8.211 ( 1.603 2.131 5.504) 6.116 8.463 ( -4.794 -6.025 1.109) 7.779 9.407 ( 4.473 6.533 0.735) 7.952 9.782 ( -1.684 -2.751 -9.489) 10.022 9.996 ( -0.209 -0.289 4.494) 4.508 10.247 ( 0.424 -1.416 -0.763) 1.663 10.294 ( -0.976 -0.674 -2.742) 2.988 10.387 ( -2.334 -2.476 -4.854) 5.928 10.663 ( 2.653 2.808 -0.004) 3.863 10.798 ( -0.950 0.638 -0.109) 1.150 10.919 ( 1.823 -0.647 3.057) 3.618 11.101 ( -3.594 -1.143 1.282) 3.983 11.822 ( 0.651 0.095 1.684) 1.808 12.011 ( 5.409 7.349 -2.399) 9.435 12.618 ( 4.193 12.398 -0.376) 13.093 12.791 ( 12.050 6.675 -1.001) 13.812 13.021 ( -1.345 6.822 -2.980) 7.565 13.215 ( -2.223 2.342 -10.730) 11.206 13.507 ( -4.781 -7.761 -2.148) 9.365 13.531 ( -1.288 -8.003 -3.839) 8.969 14.944 ( 1.677 4.760 10.915) 12.025 15.149 ( 5.054 -2.549 5.524) 7.909 15.196 ( -4.551 1.642 3.741) 6.116 15.523 ( -0.900 -0.880 -2.484) 2.785 15.702 ( -0.893 -2.482 0.612) 2.707 15.717 ( -1.257 -1.124 -0.136) 1.692 16.121 ( 3.243 4.735 2.121) 6.119 16.504 ( -2.878 -4.820 -5.097) 7.583 17.895 ( 0.525 -0.256 1.581) 1.686 17.999 ( -1.120 -0.873 -1.182) 1.848 20.932 ( -0.767 -2.621 0.722) 2.825 21.007 ( -0.922 1.083 -1.048) 1.766 21.366 ( 1.441 1.688 -0.669) 2.318 21.468 ( -1.607 -3.473 -3.591) 5.248 27.287 ( 2.878 3.024 2.748) 4.998 27.556 ( -2.763 -1.794 -0.099) 3.296 27.677 ( 0.137 0.089 -0.970) 0.984 27.708 ( -0.208 2.522 4.492) 5.155 27.761 ( 0.580 -2.637 -1.354) 3.021 28.966 ( 3.025 5.493 -27.217) 27.930 29.306 ( -0.303 -0.089 11.983) 11.987 29.339 ( -0.295 -1.565 10.909) 11.025 29.835 ( 3.152 2.635 0.845) 4.194 29.850 ( -0.615 4.578 1.994) 5.031 29.987 ( -2.133 1.887 0.975) 3.010 30.038 ( 7.245 0.488 -0.437) 7.275 30.088 ( -0.332 3.100 3.157) 4.437 30.256 ( 0.415 0.914 -5.680) 5.768 30.355 ( 0.768 0.596 -5.819) 5.899 30.441 ( -3.347 -4.712 -3.545) 6.780 31.656 ( -2.968 -5.345 23.451) 24.235 33.062 ( -3.483 -6.030 -12.002) 13.876 ======================= Grid point 93 (24/36) ======================= q-point: ( 0.38 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.658 ( -1.688 1.516 12.320) 12.527 1.709 ( 1.013 1.325 16.629) 16.713 1.911 ( 1.220 8.466 4.621) 9.722 1.986 ( -0.144 -3.732 4.961) 6.209 2.050 ( -1.302 -0.412 -0.648) 1.512 2.078 ( -3.744 -2.158 1.311) 4.516 2.189 ( 0.290 4.862 3.321) 5.895 2.256 ( -0.101 -1.055 -0.861) 1.366 2.345 ( -6.503 -0.411 4.008) 7.650 2.356 ( 4.208 6.134 5.576) 9.297 2.410 ( -1.921 -0.571 -4.162) 4.619 2.445 ( -3.998 -1.745 -1.418) 4.587 2.525 ( 5.855 -3.946 0.128) 7.062 2.679 ( 10.002 -14.060 10.468) 20.181 2.785 ( -0.004 3.243 13.959) 14.331 3.063 ( -6.395 7.516 4.583) 10.881 3.312 ( 4.824 -7.137 -0.125) 8.615 3.645 ( 0.288 1.730 4.459) 4.791 3.803 ( -13.192 15.554 -3.028) 20.619 4.251 ( 11.026 -7.389 -6.000) 14.566 4.580 ( -2.259 -5.754 -10.970) 12.592 4.753 ( -3.597 12.224 -1.885) 12.881 4.914 ( -2.486 -5.186 -4.515) 7.312 4.993 ( -3.340 9.813 -13.905) 17.343 5.105 ( 0.922 -2.039 -11.083) 11.307 5.165 ( 6.401 1.344 -1.600) 6.733 5.343 ( -14.497 0.850 6.241) 15.806 5.553 ( 15.661 -0.744 3.910) 16.159 5.715 ( 2.444 -16.168 9.446) 18.884 6.019 ( 0.739 -4.875 -5.053) 7.060 6.399 ( -0.844 6.804 -9.993) 12.119 6.529 ( 1.778 -1.544 -12.370) 12.592 6.730 ( -5.424 2.504 9.215) 10.982 6.788 ( 2.104 5.057 9.402) 10.881 6.876 ( -0.222 -4.822 8.098) 9.428 6.999 ( -0.039 -0.090 2.999) 3.000 7.531 ( 1.468 -2.399 3.770) 4.704 7.827 ( 1.339 -2.474 -2.902) 4.042 8.244 ( -2.349 3.608 5.054) 6.639 8.386 ( 4.578 -6.988 2.404) 8.693 9.496 ( -6.167 10.298 1.025) 12.048 9.740 ( 4.914 -8.391 -5.607) 11.225 9.996 ( -2.387 3.829 4.246) 6.196 10.258 ( -0.400 -2.196 -3.183) 3.888 10.267 ( 3.606 -2.749 -1.816) 4.884 10.348 ( 0.150 -0.513 -3.673) 3.712 10.709 ( -2.205 3.136 -0.072) 3.834 10.787 ( 1.553 -1.789 0.009) 2.370 10.950 ( -2.700 2.136 0.806) 3.536 11.046 ( 2.351 -1.123 1.820) 3.179 11.822 ( 2.134 -4.039 2.257) 5.096 12.093 ( -4.545 7.469 -3.386) 9.376 12.755 ( -5.786 10.102 -1.065) 11.690 12.949 ( -3.004 -0.826 -5.234) 6.091 13.066 ( -1.026 5.702 -0.455) 5.812 13.248 ( 3.801 4.384 -4.371) 7.265 13.325 ( 0.694 -8.069 -3.256) 8.729 13.473 ( 4.389 -9.557 -7.923) 13.167 14.996 ( -3.449 7.024 8.987) 11.916 15.139 ( -1.031 -2.056 9.440) 9.717 15.203 ( 5.170 -6.115 4.339) 9.108 15.502 ( 0.425 -0.554 -1.153) 1.348 15.677 ( -0.483 0.633 0.023) 0.797 15.702 ( 0.794 -1.123 -0.205) 1.391 16.202 ( -5.549 9.246 -0.379) 10.790 16.430 ( 4.173 -7.089 -4.269) 9.267 17.901 ( -2.078 3.056 1.255) 3.903 17.984 ( 1.875 -2.734 -0.758) 3.401 20.904 ( -0.175 -0.006 0.921) 0.937 21.013 ( -0.572 1.797 -1.596) 2.470 21.401 ( 0.232 -1.438 -1.431) 2.041 21.417 ( 1.217 -1.606 -1.914) 2.779 27.338 ( -3.849 5.635 1.552) 6.998 27.510 ( 4.220 -6.009 -1.490) 7.492 27.681 ( -0.468 0.647 -1.050) 1.319 27.710 ( 1.405 -1.154 -2.358) 2.977 27.764 ( -0.725 -0.091 9.067) 9.096 29.026 ( -1.579 2.824 -27.132) 27.324 29.309 ( 0.650 -0.165 11.021) 11.042 29.316 ( -0.043 -1.097 11.046) 11.101 29.866 ( -2.656 3.980 1.357) 4.974 29.890 ( -0.464 2.014 1.188) 2.384 29.984 ( 0.561 0.957 0.996) 1.491 30.072 ( -1.531 -0.011 4.178) 4.449 30.152 ( -1.184 1.666 -1.861) 2.764 30.250 ( 1.181 -1.379 -6.610) 6.855 30.358 ( -0.248 -1.434 -3.118) 3.441 30.380 ( 1.889 -1.357 -3.446) 4.157 31.598 ( 1.360 -2.427 21.964) 22.140 32.998 ( 0.908 -1.572 -12.432) 12.564 ======================= Grid point 146 (25/36) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.321 ( -0.000 0.000 31.198) 31.198 1.321 ( 0.000 0.000 31.198) 31.198 1.813 ( -0.000 0.000 -17.186) 17.186 1.813 ( 0.000 0.000 -17.186) 17.186 2.063 ( -0.000 -0.000 14.612) 14.612 2.092 ( -0.000 0.000 2.918) 2.918 2.405 ( 0.000 0.000 1.477) 1.477 2.405 ( -0.000 0.000 1.477) 1.477 2.414 ( 0.000 0.000 8.729) 8.729 2.439 ( -0.000 -0.000 -2.238) 2.238 2.439 ( 0.000 0.000 -2.238) 2.238 2.548 ( 0.000 0.000 -3.499) 3.499 2.948 ( 0.000 0.000 8.638) 8.638 2.948 ( 0.000 0.000 8.638) 8.638 2.981 ( 0.000 0.000 25.163) 25.163 3.214 ( 0.000 0.000 -18.379) 18.379 3.214 ( 0.000 0.000 -18.379) 18.379 3.578 ( -0.000 0.000 -26.429) 26.429 3.806 ( 0.000 0.000 25.814) 25.814 3.806 ( 0.000 -0.000 25.814) 25.814 4.182 ( 0.000 0.000 -11.193) 11.193 4.182 ( -0.000 0.000 -11.193) 11.193 4.889 ( 0.000 0.000 -2.311) 2.311 4.954 ( 0.000 -0.000 -9.021) 9.021 5.469 ( 0.000 0.000 -2.491) 2.491 5.469 ( -0.000 0.000 -2.491) 2.491 5.515 ( 0.000 0.000 -7.925) 7.925 5.515 ( -0.000 0.000 -7.925) 7.925 5.840 ( 0.000 0.000 14.568) 14.568 6.143 ( 0.000 -0.000 -17.087) 17.087 6.195 ( 0.000 -0.000 9.328) 9.328 6.195 ( -0.000 -0.000 9.328) 9.328 6.328 ( 0.000 -0.000 -2.999) 2.999 6.328 ( 0.000 0.000 -2.999) 2.999 8.200 ( 0.000 0.000 18.728) 18.728 8.241 ( 0.000 0.000 10.555) 10.555 8.241 ( 0.000 -0.000 10.555) 10.555 8.448 ( 0.000 -0.000 -9.495) 9.495 8.448 ( 0.000 0.000 -9.495) 9.495 8.512 ( 0.000 0.000 -12.960) 12.960 9.742 ( 0.000 -0.000 -0.276) 0.276 9.748 ( 0.000 -0.000 -0.554) 0.554 10.306 ( 0.000 0.000 -0.126) 0.126 10.306 ( -0.000 0.000 -0.126) 0.126 10.353 ( 0.000 0.000 -5.101) 5.101 10.353 ( 0.000 -0.000 -5.101) 5.101 10.373 ( -0.000 0.000 10.199) 10.199 10.567 ( -0.000 0.000 -9.003) 9.003 11.125 ( 0.000 0.000 3.362) 3.362 11.125 ( 0.000 0.000 3.362) 3.362 11.165 ( -0.000 0.000 -0.743) 0.743 11.165 ( 0.000 -0.000 -0.743) 0.743 12.170 ( 0.000 0.000 9.533) 9.533 12.170 ( 0.000 0.000 9.533) 9.533 12.369 ( 0.000 0.000 -10.084) 10.084 12.369 ( 0.000 0.000 -10.084) 10.084 13.626 ( 0.000 0.000 0.849) 0.849 13.645 ( 0.000 -0.000 -1.063) 1.063 15.002 ( 0.000 0.000 12.366) 12.366 15.002 ( -0.000 0.000 12.366) 12.366 15.240 ( 0.000 0.000 -11.026) 11.026 15.240 ( -0.000 -0.000 -11.026) 11.026 15.865 ( -0.000 0.000 1.887) 1.887 15.903 ( 0.000 0.000 -1.839) 1.839 16.439 ( -0.000 0.000 3.321) 3.321 16.502 ( -0.000 -0.000 -2.925) 2.925 18.126 ( 0.000 0.000 2.526) 2.526 18.177 ( 0.000 -0.000 -2.467) 2.467 21.107 ( 0.000 0.000 1.192) 1.192 21.107 ( 0.000 -0.000 1.192) 1.192 21.131 ( -0.000 0.000 -1.116) 1.116 21.131 ( -0.000 0.000 -1.116) 1.116 27.379 ( -0.000 0.000 10.745) 10.745 27.379 ( 0.000 0.000 10.745) 10.745 27.628 ( 0.000 -0.000 -14.046) 14.046 27.628 ( -0.000 0.000 -14.046) 14.046 27.703 ( 0.000 0.000 0.972) 0.972 27.722 ( 0.000 0.000 -0.875) 0.875 29.607 ( 0.000 0.000 7.241) 7.241 29.607 ( 0.000 -0.000 7.241) 7.241 29.627 ( -0.000 0.000 0.448) 0.448 29.627 ( -0.000 -0.000 0.448) 0.448 29.700 ( 0.000 0.000 9.169) 9.169 29.700 ( 0.000 0.000 9.169) 9.169 29.976 ( -0.000 -0.000 -13.501) 13.501 29.976 ( 0.000 0.000 -13.501) 13.501 30.285 ( 0.000 0.000 11.393) 11.393 30.537 ( -0.000 0.000 -13.324) 13.324 33.471 ( 0.000 0.000 9.845) 9.845 33.654 ( 0.000 0.000 -8.199) 8.199 ======================= Grid point 147 (26/36) ======================= q-point: ( 0.12 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( 6.853 3.568 25.250) 26.405 1.429 ( 8.865 5.404 21.284) 23.681 1.772 ( -1.991 -1.031 -11.639) 11.853 1.834 ( 1.447 0.892 -14.869) 14.965 2.099 ( 1.183 -0.019 4.345) 4.503 2.107 ( 1.300 1.402 3.570) 4.050 2.344 ( -3.392 -1.972 4.272) 5.800 2.395 ( -1.014 -1.198 2.184) 2.690 2.423 ( -1.697 -0.249 -2.731) 3.225 2.441 ( -0.314 0.164 -2.096) 2.126 2.454 ( 0.916 0.112 5.482) 5.559 2.539 ( -1.047 -0.647 -3.207) 3.435 2.895 ( -0.753 -0.794 10.735) 10.791 2.962 ( 1.165 0.485 7.781) 7.883 3.072 ( -7.979 0.936 -2.543) 8.427 3.117 ( 7.429 -1.854 16.339) 18.044 3.230 ( 2.366 2.615 -10.322) 10.908 3.731 ( 1.497 0.959 3.994) 4.371 3.778 ( -2.652 0.778 21.695) 21.871 3.815 ( 10.153 3.177 -2.458) 10.918 4.172 ( -1.561 -0.201 -14.126) 14.213 4.193 ( 0.830 -0.150 -15.854) 15.877 4.694 ( -11.111 -6.637 -4.071) 13.567 4.795 ( -9.481 -5.540 -14.849) 18.468 5.424 ( -1.778 -4.667 -1.150) 5.125 5.448 ( -7.004 2.464 -4.095) 8.479 5.664 ( 10.215 3.195 1.966) 10.882 5.684 ( 10.219 5.731 -2.214) 11.923 5.846 ( -1.217 -0.438 9.181) 9.272 6.015 ( -1.249 -0.269 -5.118) 5.275 6.188 ( 1.229 -1.082 6.102) 6.318 6.276 ( -4.035 -0.803 -2.018) 4.583 6.423 ( 9.206 1.170 -0.854) 9.320 6.439 ( 8.248 8.834 -3.929) 12.708 7.860 ( -19.334 -11.151 9.131) 24.115 7.921 ( -27.410 -15.806 4.532) 31.964 8.246 ( -0.330 -0.170 8.596) 8.604 8.332 ( 1.654 0.834 15.203) 15.316 8.397 ( -5.300 -2.732 -6.302) 8.676 8.624 ( 0.725 0.092 -13.020) 13.041 9.530 ( -13.179 -7.049 -0.844) 14.970 9.588 ( -7.561 -4.966 -7.181) 11.550 10.268 ( -5.478 -3.165 6.457) 9.040 10.287 ( -2.025 -0.092 0.914) 2.224 10.357 ( 1.486 -1.844 -5.309) 5.814 10.378 ( -6.291 -1.561 -3.368) 7.305 10.457 ( 7.457 4.485 2.549) 9.068 10.541 ( 8.925 4.749 -5.008) 11.282 11.110 ( -1.054 -0.562 3.959) 4.135 11.158 ( -0.508 -0.482 -0.841) 1.094 11.367 ( 13.021 6.244 1.607) 14.530 11.403 ( 12.521 8.575 -2.234) 15.339 12.225 ( 5.125 2.311 8.047) 9.816 12.336 ( 8.132 5.539 6.175) 11.617 12.419 ( 7.547 4.336 -4.911) 9.994 12.597 ( 14.265 8.016 -14.860) 22.103 13.625 ( -0.026 -0.004 1.288) 1.288 13.656 ( 0.899 0.532 -1.806) 2.086 15.015 ( 1.081 0.559 12.402) 12.461 15.040 ( 3.059 1.851 8.485) 9.208 15.213 ( -1.584 -0.945 -8.735) 8.928 15.254 ( 1.080 0.618 -10.984) 11.055 15.839 ( -1.875 -1.081 2.437) 3.260 15.883 ( -1.672 -0.963 -1.768) 2.617 16.394 ( -3.347 -1.924 5.648) 6.841 16.497 ( -0.554 -0.323 -4.615) 4.659 18.080 ( -3.079 -1.772 2.016) 4.084 18.120 ( -4.213 -2.436 -1.812) 5.193 21.078 ( -2.084 -1.697 2.001) 3.350 21.117 ( -1.763 -0.004 -1.717) 2.461 21.164 ( 4.691 1.926 2.317) 5.575 21.243 ( 6.828 4.208 -6.204) 10.140 27.373 ( -0.490 -0.125 10.510) 10.522 27.473 ( 7.203 3.852 12.648) 15.057 27.616 ( -0.948 -0.387 -13.190) 13.229 27.701 ( -0.066 -0.059 1.000) 1.004 27.709 ( 0.190 0.109 -3.024) 3.032 27.810 ( 11.671 6.742 -18.348) 22.767 29.600 ( 0.217 -0.874 8.359) 8.407 29.624 ( -0.300 2.760 9.888) 10.271 29.663 ( 3.947 -1.429 2.205) 4.741 29.697 ( 1.673 3.164 4.284) 5.582 29.730 ( 5.116 2.381 4.480) 7.205 29.774 ( 6.149 3.721 3.413) 7.956 29.972 ( -0.332 -0.309 -12.818) 12.826 30.005 ( 2.300 1.428 -13.235) 13.509 30.266 ( -1.458 -0.843 10.508) 10.642 30.503 ( -2.620 -1.516 -12.691) 13.047 33.161 ( -21.595 -12.467 21.171) 32.711 33.483 ( -13.015 -7.515 -12.405) 19.487 ======================= Grid point 148 (27/36) ======================= q-point: ( 0.25 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( 3.655 0.094 12.497) 13.021 1.693 ( 10.687 5.428 2.452) 12.235 1.823 ( 5.323 6.776 3.222) 9.199 1.892 ( 4.667 2.729 -7.201) 9.004 2.082 ( -2.140 -1.290 3.059) 3.950 2.111 ( -1.357 -1.258 0.674) 1.969 2.250 ( -3.621 -2.607 4.268) 6.174 2.344 ( -1.878 -3.037 -1.128) 3.745 2.374 ( -4.085 0.752 -0.368) 4.170 2.415 ( -3.427 0.084 -1.352) 3.685 2.421 ( -1.726 -3.434 0.131) 3.846 2.485 ( -3.357 -2.011 -3.998) 5.595 2.877 ( 0.204 -3.621 6.694) 7.614 2.919 ( -7.152 -0.676 1.739) 7.391 3.009 ( 1.335 4.022 3.895) 5.756 3.149 ( -0.745 -2.570 -9.280) 9.658 3.500 ( 13.736 7.414 35.110) 38.424 3.680 ( -0.871 0.922 22.300) 22.336 3.724 ( -1.844 -1.477 21.862) 21.990 4.094 ( -4.358 0.207 -15.960) 16.546 4.152 ( 11.017 0.378 -16.455) 19.806 4.261 ( 11.496 6.324 -22.089) 25.692 4.531 ( -1.821 -0.816 -8.084) 8.326 4.610 ( -2.249 -5.175 -18.530) 19.370 5.298 ( -9.183 -2.101 2.725) 9.807 5.341 ( -9.926 6.465 -2.680) 12.145 5.715 ( 0.606 -7.200 7.915) 10.717 5.732 ( -5.820 -0.307 4.258) 7.218 5.961 ( 9.691 1.395 -1.234) 9.869 6.060 ( 1.343 -5.993 -9.544) 11.349 6.193 ( -0.383 1.764 2.071) 2.748 6.223 ( 1.823 0.288 -1.250) 2.229 6.597 ( 6.798 3.690 3.333) 8.422 6.658 ( 5.705 7.584 -2.843) 9.907 7.370 ( -17.223 -9.584 9.062) 21.694 7.431 ( -15.026 -8.700 2.515) 17.544 8.161 ( -8.874 -5.517 3.564) 11.040 8.185 ( -10.846 -5.016 0.951) 11.987 8.354 ( 0.794 0.351 14.401) 14.427 8.610 ( -0.197 -2.004 -9.907) 10.110 9.299 ( -5.353 -1.754 4.673) 7.319 9.510 ( 1.387 0.297 -16.463) 16.524 10.158 ( -3.858 -2.423 5.872) 7.432 10.245 ( -1.840 -0.394 -1.392) 2.341 10.288 ( -3.221 0.191 -1.445) 3.535 10.355 ( 0.117 -1.445 -6.507) 6.667 10.601 ( 3.644 3.044 5.224) 7.059 10.708 ( 4.852 2.003 -4.857) 7.152 11.085 ( -1.219 -0.351 4.578) 4.750 11.135 ( -0.540 -2.143 -0.467) 2.258 11.618 ( 8.361 3.053 3.524) 9.573 11.680 ( 10.515 7.896 -2.707) 13.426 12.363 ( 5.844 1.278 3.747) 7.058 12.442 ( 2.824 5.891 -3.456) 7.390 12.721 ( 12.722 6.036 4.189) 14.691 12.872 ( 9.255 4.459 -11.739) 15.600 13.623 ( -0.589 -0.059 1.688) 1.789 13.667 ( -0.947 -0.311 -2.622) 2.805 15.045 ( 1.193 0.800 12.657) 12.738 15.139 ( 4.636 2.990 3.415) 6.488 15.214 ( 2.981 1.430 -4.412) 5.513 15.286 ( 1.702 0.528 -10.848) 10.994 15.791 ( -2.119 -1.164 2.436) 3.432 15.827 ( -3.026 -1.688 -0.929) 3.587 16.297 ( -4.645 -2.574 9.109) 10.544 16.471 ( -1.666 -0.968 -7.979) 8.208 18.002 ( -4.023 -2.114 0.972) 4.648 18.021 ( -2.606 -1.701 -0.936) 3.250 21.006 ( -3.388 -2.287 2.647) 4.869 21.060 ( -3.338 -2.114 -2.590) 4.724 21.283 ( 5.043 2.946 2.870) 6.508 21.380 ( 3.908 2.782 -7.281) 8.719 27.361 ( -0.707 -0.030 9.949) 9.974 27.582 ( -0.098 -1.474 -9.802) 9.913 27.644 ( 2.678 2.086 5.576) 6.528 27.698 ( -0.340 -0.429 -1.523) 1.618 27.744 ( 5.392 3.747 8.221) 10.521 28.103 ( 11.375 6.594 -24.374) 27.694 29.596 ( 0.127 -0.723 10.891) 10.916 29.649 ( -0.645 3.677 12.688) 13.226 29.707 ( 2.893 -1.763 1.168) 3.584 29.741 ( 2.050 0.329 5.838) 6.196 29.881 ( 3.884 3.547 -1.517) 5.474 29.926 ( 3.141 2.000 -7.495) 8.369 29.985 ( 4.973 2.007 -3.266) 6.278 30.089 ( 4.634 3.227 -10.500) 11.922 30.231 ( -1.058 -0.665 7.786) 7.886 30.429 ( -3.153 -1.899 -10.903) 11.508 32.653 ( -18.683 -10.769 29.399) 36.460 33.126 ( -15.232 -8.794 -18.695) 25.668 ======================= Grid point 149 (28/36) ======================= q-point: ( 0.38 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.606 ( 4.048 1.556 8.828) 9.836 1.794 ( 0.525 -1.736 -8.504) 8.695 1.972 ( -0.755 -1.173 5.447) 5.622 2.009 ( 2.058 5.473 4.281) 7.247 2.034 ( -0.738 -0.262 6.857) 6.901 2.140 ( 5.967 2.543 -2.166) 6.838 2.172 ( -2.943 -0.378 6.100) 6.783 2.268 ( -3.329 -2.328 1.866) 4.471 2.305 ( -5.095 0.373 -3.520) 6.204 2.372 ( 1.571 2.307 -6.207) 6.805 2.376 ( 0.698 -1.489 -2.234) 2.774 2.409 ( -1.624 -2.249 -3.026) 4.105 2.762 ( -7.669 -3.174 9.712) 12.775 2.840 ( 1.024 -4.479 3.643) 5.863 3.066 ( -1.310 2.996 -0.386) 3.293 3.119 ( -0.033 0.724 -5.851) 5.895 3.521 ( -4.648 -3.183 15.784) 16.759 3.579 ( -6.208 -3.279 17.709) 19.050 3.944 ( 8.236 8.319 11.332) 16.293 4.150 ( 11.605 -1.531 1.523) 11.804 4.260 ( 1.874 5.452 -17.255) 18.193 4.461 ( 5.322 -4.506 1.896) 7.226 4.678 ( 13.422 1.332 -14.029) 19.462 4.732 ( 14.100 6.292 -11.423) 19.207 5.059 ( -14.270 -1.372 7.751) 16.297 5.226 ( -9.813 8.091 -10.015) 16.188 5.605 ( -7.755 2.703 -0.402) 8.223 5.644 ( -5.563 0.957 1.802) 5.926 5.916 ( 0.900 -14.646 3.227) 15.024 6.085 ( 7.137 -9.265 -10.001) 15.389 6.193 ( -4.332 -0.064 -0.107) 4.334 6.263 ( 1.042 1.680 -5.060) 5.432 6.721 ( 2.644 3.415 6.447) 7.760 6.790 ( 1.665 5.628 -0.580) 5.898 7.108 ( -5.788 -3.647 7.897) 10.448 7.188 ( -5.836 -2.463 0.320) 6.343 7.890 ( -9.666 -5.818 5.728) 12.653 7.966 ( -8.604 -4.375 -1.953) 9.848 8.368 ( 0.374 0.284 12.239) 12.248 8.590 ( 0.290 -1.868 -8.972) 9.169 9.288 ( 1.604 2.259 11.442) 11.772 9.585 ( 3.662 2.271 -18.225) 18.728 10.072 ( -3.092 -1.999 7.695) 8.531 10.211 ( -0.880 -1.385 -6.057) 6.275 10.267 ( -0.510 1.981 0.608) 2.135 10.335 ( -0.944 -0.687 -6.017) 6.130 10.659 ( 0.891 1.191 5.325) 5.529 10.769 ( 1.397 0.292 -5.112) 5.307 11.058 ( -1.426 -0.133 4.375) 4.603 11.099 ( -0.277 -2.796 0.494) 2.853 11.746 ( 3.793 1.452 7.575) 8.595 11.908 ( 7.152 3.974 -8.155) 11.552 12.432 ( 1.437 1.052 4.554) 4.890 12.548 ( 1.109 4.600 -6.925) 8.388 12.976 ( 11.464 3.576 2.024) 12.178 13.052 ( 6.919 2.727 -5.840) 9.456 13.582 ( -3.979 -1.567 -1.195) 4.440 13.592 ( -5.033 -2.029 -2.046) 5.799 15.069 ( 0.517 0.894 13.209) 13.249 15.256 ( 5.536 2.623 5.304) 8.103 15.312 ( 0.354 2.626 -10.322) 10.657 15.354 ( 8.050 1.164 -4.401) 9.248 15.730 ( -3.513 -1.643 1.490) 4.154 15.749 ( -3.253 -1.650 -0.431) 3.673 16.191 ( -3.939 -2.029 12.248) 13.024 16.426 ( -1.812 -1.032 -10.722) 10.923 17.923 ( -2.323 -1.188 3.282) 4.193 17.987 ( -0.504 -0.441 -3.120) 3.191 20.929 ( -2.532 -1.496 1.954) 3.531 20.970 ( -3.304 -2.523 -2.121) 4.667 21.387 ( 3.364 2.219 1.414) 4.271 21.443 ( 1.106 1.082 -4.249) 4.522 27.350 ( -0.493 0.024 9.523) 9.536 27.562 ( -0.385 -0.785 -10.773) 10.809 27.660 ( -0.052 -0.080 1.223) 1.226 27.687 ( -0.268 -0.361 -2.046) 2.095 27.913 ( 5.970 3.817 15.945) 17.449 28.318 ( 6.421 3.723 -24.364) 25.469 29.586 ( -0.467 -0.617 12.636) 12.660 29.675 ( -0.791 3.711 15.735) 16.186 29.735 ( 2.470 -2.061 -0.577) 3.268 29.767 ( 1.021 -0.524 2.467) 2.721 29.865 ( -2.567 -1.419 -5.973) 6.655 30.001 ( 2.006 1.544 -12.571) 12.823 30.126 ( 4.875 3.191 3.109) 6.604 30.207 ( 1.864 1.906 -1.444) 3.032 30.231 ( 3.087 1.180 0.597) 3.359 30.367 ( -1.912 -1.360 -8.263) 8.590 32.318 ( -9.401 -5.394 28.774) 30.748 32.825 ( -9.223 -5.324 -21.616) 24.097 ======================= Grid point 150 (29/36) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( 0.000 0.000 1.441) 1.441 1.762 ( 0.000 0.000 -3.865) 3.865 1.953 ( 0.000 0.000 2.369) 2.369 1.959 ( 0.000 -0.000 2.565) 2.565 2.097 ( 0.000 0.000 7.086) 7.086 2.134 ( 0.000 0.000 8.668) 8.668 2.219 ( -0.000 0.000 -4.665) 4.665 2.221 ( 0.000 -0.000 5.256) 5.256 2.290 ( -0.000 -0.000 0.263) 0.263 2.316 ( 0.000 0.000 -2.757) 2.757 2.424 ( -0.000 0.000 -1.479) 1.479 2.434 ( 0.000 -0.000 -2.894) 2.894 2.659 ( 0.000 0.000 7.686) 7.686 2.838 ( 0.000 0.000 -3.063) 3.063 3.037 ( 0.000 0.000 3.742) 3.742 3.137 ( 0.000 0.000 -6.837) 6.837 3.425 ( 0.000 0.000 18.156) 18.156 3.518 ( 0.000 0.000 12.951) 12.951 4.047 ( 0.000 0.000 -2.660) 2.660 4.258 ( 0.000 0.000 -17.391) 17.391 4.393 ( 0.000 0.000 7.038) 7.038 4.478 ( 0.000 0.000 -4.756) 4.756 4.773 ( 0.000 0.000 7.613) 7.613 4.843 ( -0.000 0.000 10.982) 10.982 5.022 ( 0.000 0.000 -4.479) 4.479 5.196 ( 0.000 -0.000 -14.652) 14.652 5.538 ( -0.000 0.000 -6.537) 6.537 5.571 ( 0.000 -0.000 -2.700) 2.700 5.843 ( 0.000 0.000 6.729) 6.729 6.076 ( 0.000 -0.000 -14.948) 14.948 6.133 ( 0.000 0.000 3.105) 3.105 6.276 ( 0.000 0.000 -7.944) 7.944 6.757 ( 0.000 0.000 7.507) 7.507 6.837 ( 0.000 0.000 -0.308) 0.308 7.044 ( 0.000 0.000 8.247) 8.247 7.137 ( 0.000 0.000 -0.292) 0.292 7.765 ( 0.000 0.000 6.738) 6.738 7.858 ( 0.000 0.000 -3.009) 3.009 8.373 ( 0.000 0.000 11.419) 11.419 8.583 ( 0.000 0.000 -8.820) 8.820 9.326 ( 0.000 0.000 13.497) 13.497 9.636 ( 0.000 0.000 -17.782) 17.782 10.029 ( 0.000 0.000 8.887) 8.887 10.195 ( 0.000 0.000 -7.284) 7.284 10.285 ( 0.000 0.000 -1.329) 1.329 10.315 ( 0.000 0.000 -3.884) 3.884 10.671 ( 0.000 0.000 5.044) 5.044 10.781 ( 0.000 0.000 -5.480) 5.480 11.042 ( 0.000 0.000 4.440) 4.440 11.081 ( 0.000 -0.000 0.817) 0.817 11.787 ( 0.000 0.000 9.116) 9.116 11.994 ( 0.000 0.000 -11.113) 11.113 12.448 ( 0.000 0.000 5.059) 5.059 12.577 ( 0.000 0.000 -7.690) 7.690 13.134 ( -0.000 0.000 0.211) 0.211 13.149 ( 0.000 0.000 -1.360) 1.360 13.480 ( 0.000 0.000 0.197) 0.197 13.535 ( 0.000 0.000 -6.119) 6.119 15.079 ( 0.000 0.000 13.471) 13.471 15.324 ( 0.000 -0.000 -10.741) 10.741 15.345 ( 0.000 0.000 7.667) 7.667 15.459 ( 0.000 0.000 -4.184) 4.184 15.677 ( 0.000 0.000 0.507) 0.507 15.691 ( 0.000 0.000 -1.027) 1.027 16.141 ( 0.000 0.000 13.930) 13.930 16.401 ( 0.000 0.000 -11.735) 11.735 17.897 ( 0.000 0.000 4.371) 4.371 17.983 ( 0.000 0.000 -4.086) 4.086 20.899 ( 0.000 0.000 0.922) 0.922 20.920 ( 0.000 0.000 -1.157) 1.157 21.439 ( 0.000 -0.000 -0.636) 0.636 21.448 ( 0.000 0.000 -1.584) 1.584 27.346 ( 0.000 0.000 9.392) 9.392 27.555 ( 0.000 0.000 -10.650) 10.650 27.658 ( 0.000 0.000 0.841) 0.841 27.683 ( 0.000 0.000 -2.112) 2.112 27.990 ( 0.000 0.000 16.650) 16.650 28.397 ( 0.000 0.000 -23.834) 23.834 29.576 ( 0.000 0.000 13.010) 13.010 29.689 ( 0.000 0.000 18.549) 18.549 29.750 ( 0.000 0.000 -2.661) 2.661 29.772 ( 0.000 0.000 0.699) 0.699 29.825 ( 0.000 0.000 -5.319) 5.319 30.025 ( 0.000 0.000 -14.346) 14.346 30.200 ( -0.000 -0.000 4.709) 4.709 30.205 ( 0.000 0.000 2.198) 2.198 30.311 ( -0.000 -0.000 -4.120) 4.120 30.321 ( 0.000 0.000 -6.582) 6.582 32.207 ( 0.000 0.000 27.713) 27.713 32.713 ( 0.000 0.000 -22.222) 22.222 ======================= Grid point 156 (30/36) ======================= q-point: ( 0.12 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.573 ( 2.283 10.719 16.269) 19.616 1.615 ( 8.634 11.717 9.482) 17.371 1.729 ( 1.504 -1.256 -2.094) 2.867 1.880 ( 1.832 2.598 -11.583) 12.012 2.100 ( -0.640 -0.733 1.655) 1.920 2.112 ( -0.983 -1.594 2.191) 2.882 2.288 ( -2.056 -3.112 3.563) 5.158 2.343 ( -2.943 -3.222 0.951) 4.466 2.396 ( 0.467 -2.134 -1.541) 2.673 2.410 ( -1.419 -2.597 -0.111) 2.961 2.466 ( -0.720 -0.890 0.237) 1.169 2.502 ( -1.914 -2.962 -3.010) 4.636 2.861 ( -2.732 -1.626 4.406) 5.433 2.919 ( -1.426 -5.777 -0.714) 5.993 3.046 ( 4.480 3.809 6.078) 8.457 3.236 ( -1.256 2.044 -11.039) 11.297 3.372 ( 9.327 15.426 37.771) 41.852 3.711 ( 0.210 -4.827 18.793) 19.404 3.721 ( -1.841 -0.733 25.797) 25.872 4.028 ( 1.779 12.138 -11.432) 16.769 4.121 ( 2.351 -3.564 -22.105) 22.513 4.200 ( -2.142 0.466 -20.923) 21.038 4.528 ( -2.149 -3.958 -9.738) 10.729 4.668 ( -5.814 -5.683 -20.563) 22.112 5.331 ( 2.230 -6.110 3.228) 7.261 5.437 ( 4.517 -3.847 -4.474) 7.431 5.701 ( -5.172 -2.139 15.809) 16.770 5.777 ( -3.501 3.594 7.184) 8.762 5.897 ( 3.738 -0.475 -3.288) 5.001 5.995 ( -3.478 4.091 -9.719) 11.103 6.187 ( 1.294 1.341 0.439) 1.915 6.271 ( -1.428 0.050 -6.442) 6.598 6.531 ( 5.646 8.334 5.714) 11.575 6.626 ( 6.637 7.535 -2.990) 10.477 7.488 ( -11.831 -21.135 9.061) 25.860 7.534 ( -10.045 -17.149 3.787) 20.232 8.210 ( -2.708 -4.736 4.906) 7.337 8.263 ( -5.246 -10.532 -0.746) 11.790 8.342 ( -0.117 0.081 14.861) 14.862 8.605 ( -2.441 -1.692 -9.945) 10.379 9.357 ( -2.727 -7.023 0.857) 7.582 9.488 ( -1.860 -1.706 -12.871) 13.116 10.189 ( -2.289 -3.598 5.312) 6.812 10.277 ( -2.091 -1.684 -1.458) 3.055 10.280 ( 1.686 -3.896 -1.546) 4.518 10.346 ( -2.116 -0.630 -5.922) 6.320 10.584 ( 3.746 5.112 4.686) 7.882 10.680 ( 2.928 6.354 -4.317) 8.221 11.087 ( -0.588 -1.645 4.596) 4.917 11.143 ( -1.588 -0.193 -0.981) 1.877 11.565 ( 5.024 11.351 2.553) 12.673 11.621 ( 7.745 10.367 -2.852) 13.252 12.307 ( 2.972 6.657 7.575) 10.513 12.458 ( 4.392 3.251 -6.485) 8.480 12.620 ( 7.155 14.104 5.902) 16.881 12.804 ( 4.622 9.252 -13.367) 16.901 13.623 ( -0.102 -0.444 1.894) 1.948 13.669 ( 0.125 -0.021 -2.606) 2.609 15.049 ( 1.329 2.462 12.538) 12.846 15.099 ( 2.539 3.672 3.804) 5.865 15.186 ( -0.653 -0.552 -4.903) 4.977 15.290 ( 1.460 2.828 -10.827) 11.285 15.804 ( -1.170 -2.070 2.570) 3.501 15.845 ( -1.521 -2.692 -1.256) 3.337 16.328 ( -2.356 -4.199 8.011) 9.347 16.479 ( -0.918 -1.575 -6.917) 7.154 18.028 ( -1.448 -2.827 0.528) 3.220 18.040 ( -2.751 -4.463 -0.463) 5.263 21.054 ( -2.379 -1.530 0.880) 2.962 21.066 ( -0.720 -3.295 -0.025) 3.372 21.246 ( 2.432 4.514 2.292) 5.617 21.342 ( 2.933 4.188 -7.758) 9.292 27.365 ( 0.011 -0.587 9.812) 9.830 27.575 ( -1.254 1.086 -3.728) 4.081 27.623 ( 3.603 4.061 3.485) 6.451 27.702 ( -0.534 -0.323 -1.885) 1.985 27.714 ( 1.887 2.317 4.220) 5.171 28.032 ( 7.344 12.683 -23.960) 28.087 29.600 ( -0.986 0.416 11.144) 11.195 29.630 ( 2.490 -0.989 9.847) 10.205 29.715 ( -0.060 3.818 3.719) 5.331 29.744 ( 0.936 3.196 6.044) 6.900 29.826 ( 4.443 5.379 -1.259) 7.089 29.903 ( 4.786 7.204 0.605) 8.670 29.961 ( -1.148 -0.285 -10.830) 10.895 30.059 ( 2.542 3.653 -11.982) 12.781 30.240 ( -0.768 -1.289 8.609) 8.739 30.450 ( -1.948 -3.301 -11.448) 12.073 32.778 ( -12.037 -20.868 28.506) 37.323 33.224 ( -9.107 -15.773 -17.297) 25.118 ======================= Grid point 157 (31/36) ======================= q-point: ( 0.25 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.637 ( -1.281 8.774 10.911) 14.060 1.808 ( 0.196 5.302 -1.652) 5.556 1.928 ( 10.576 2.396 2.502) 11.129 1.970 ( 5.165 3.049 2.201) 6.388 2.036 ( -1.837 -5.673 1.814) 6.233 2.082 ( 1.086 3.418 0.287) 3.597 2.221 ( -2.418 0.013 3.177) 3.992 2.287 ( -0.751 -2.384 -1.016) 2.698 2.336 ( -2.671 -4.228 2.471) 5.578 2.378 ( -2.508 -0.853 -3.471) 4.366 2.405 ( -1.097 -0.647 -2.878) 3.147 2.441 ( -2.233 -0.916 -5.079) 5.623 2.795 ( -1.485 -2.279 6.066) 6.648 2.859 ( -2.905 -3.036 0.830) 4.283 3.166 ( -1.678 5.810 0.087) 6.048 3.174 ( -4.392 3.321 1.355) 5.670 3.572 ( -2.554 -1.804 23.936) 24.140 3.642 ( -2.634 -2.455 19.058) 19.395 3.819 ( 11.389 9.644 30.075) 33.574 3.987 ( 0.666 -8.891 -4.835) 10.142 4.220 ( 2.095 5.925 -26.388) 27.126 4.322 ( 15.398 2.504 -8.221) 17.634 4.487 ( -4.669 -2.379 -19.128) 19.832 4.626 ( 6.596 6.295 -25.290) 26.884 5.367 ( -8.294 5.610 14.541) 17.655 5.472 ( -3.070 -6.506 6.331) 9.583 5.544 ( 3.533 1.985 5.445) 6.787 5.729 ( -0.326 -3.720 2.599) 4.550 5.795 ( -3.708 -16.135 -7.815) 18.307 5.916 ( -5.149 1.680 -13.171) 14.242 6.241 ( -0.096 1.165 -1.285) 1.737 6.285 ( -0.412 3.635 -4.802) 6.037 6.720 ( 4.860 6.986 7.153) 11.117 6.797 ( 4.809 4.547 -0.339) 6.627 7.160 ( -6.995 -9.392 8.625) 14.544 7.246 ( -6.473 -8.433 0.411) 10.639 7.984 ( -10.021 -10.839 5.323) 15.692 8.052 ( -7.498 -8.710 -0.844) 11.524 8.351 ( 0.984 -0.402 10.862) 10.914 8.533 ( -0.696 -4.428 -6.552) 7.938 9.331 ( 0.218 4.627 5.551) 7.229 9.528 ( 4.459 2.211 -14.168) 15.017 10.116 ( -3.085 -1.477 5.854) 6.780 10.223 ( -1.898 -1.363 -4.670) 5.222 10.283 ( 0.824 -1.981 -1.574) 2.661 10.309 ( 0.056 -1.766 -4.035) 4.405 10.667 ( 1.339 2.534 4.588) 5.410 10.753 ( 0.994 2.024 -3.115) 3.845 11.061 ( 0.253 -3.060 3.506) 4.661 11.096 ( -3.045 -0.047 -0.127) 3.048 11.757 ( 3.606 8.752 2.521) 9.796 11.821 ( 5.441 5.528 -3.808) 8.641 12.451 ( 3.331 7.820 6.793) 10.881 12.603 ( 4.035 7.990 -7.514) 11.687 12.831 ( 6.133 5.191 3.225) 8.658 12.949 ( 6.046 3.132 -9.025) 11.305 13.596 ( -1.335 -3.352 0.671) 3.670 13.627 ( -2.836 -4.381 -2.304) 5.705 15.095 ( -0.197 3.520 12.061) 12.565 15.199 ( 4.582 2.392 1.615) 5.415 15.216 ( 4.495 0.504 -0.659) 4.571 15.352 ( 1.012 4.792 -9.792) 10.948 15.760 ( -1.662 -1.760 1.562) 2.881 15.778 ( -2.508 -2.924 -0.064) 3.853 16.239 ( -3.239 -2.603 9.780) 10.627 16.433 ( -1.467 -2.659 -9.162) 9.652 17.956 ( -2.566 -1.958 1.639) 3.620 17.987 ( -0.594 -1.334 -1.564) 2.140 20.981 ( -3.895 -0.478 1.262) 4.122 21.005 ( -2.633 -2.607 -1.119) 3.871 21.337 ( 3.639 1.876 1.983) 4.549 21.411 ( 2.331 0.044 -5.613) 6.078 27.361 ( -0.238 0.086 8.268) 8.272 27.542 ( -0.437 -2.290 -8.419) 8.736 27.662 ( -0.062 0.112 0.900) 0.909 27.688 ( -0.459 -0.556 -1.766) 1.907 27.862 ( 5.809 6.799 15.241) 17.670 28.271 ( 6.189 8.707 -25.189) 27.361 29.587 ( -0.587 -0.510 12.983) 13.007 29.650 ( 1.601 -2.679 11.666) 12.076 29.760 ( 0.054 4.411 1.541) 4.673 29.786 ( -0.757 5.221 4.015) 6.630 29.901 ( -1.684 -0.611 -7.670) 7.876 29.970 ( 3.216 2.084 -8.063) 8.927 30.058 ( 5.716 3.857 2.196) 7.237 30.161 ( 4.468 3.052 -8.013) 9.669 30.223 ( -0.378 -0.010 5.633) 5.646 30.383 ( -1.995 -2.339 -9.066) 9.573 32.405 ( -9.685 -11.990 29.537) 33.317 32.910 ( -9.080 -10.977 -21.050) 25.417 ======================= Grid point 158 (32/36) ======================= q-point: ( 0.38 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.753 ( -0.322 9.879 3.561) 10.506 1.795 ( -2.220 2.203 1.744) 3.581 1.928 ( -0.606 -2.443 4.473) 5.133 1.982 ( 0.168 0.969 -2.622) 2.800 2.133 ( -2.189 2.093 4.308) 5.266 2.151 ( 4.678 0.339 4.885) 6.772 2.196 ( -2.100 -4.483 0.482) 4.974 2.230 ( -1.649 3.300 5.612) 6.716 2.310 ( 0.182 -0.815 -5.436) 5.500 2.337 ( -0.886 -0.827 -1.382) 1.838 2.366 ( 0.319 1.475 0.776) 1.697 2.490 ( 1.152 4.763 -8.130) 9.492 2.703 ( -7.743 -2.183 11.536) 14.064 2.818 ( 3.309 4.682 2.988) 6.465 3.065 ( -2.930 -2.473 3.364) 5.100 3.216 ( -5.358 3.475 -8.958) 11.002 3.412 ( -2.892 -5.991 23.300) 24.231 3.599 ( -4.584 5.221 10.846) 12.881 3.937 ( 4.429 -10.564 2.570) 11.739 4.139 ( 11.034 5.197 4.414) 12.971 4.338 ( 7.421 2.118 -16.581) 18.288 4.445 ( 1.189 2.120 -12.596) 12.828 4.671 ( 14.170 -1.633 -4.570) 14.978 4.832 ( 8.849 4.950 -11.356) 15.224 5.089 ( -13.703 -1.775 13.291) 19.172 5.261 ( -12.979 -5.281 -3.453) 14.431 5.541 ( -6.766 -10.869 6.181) 14.217 5.687 ( -2.222 -1.718 -1.209) 3.057 5.780 ( 5.993 8.770 -0.252) 10.625 5.985 ( 11.823 4.298 -14.623) 19.290 6.164 ( -4.916 -3.873 2.036) 6.581 6.284 ( -2.200 0.197 -8.421) 8.706 6.805 ( -2.053 4.033 6.955) 8.298 6.868 ( -0.842 2.298 0.649) 2.532 7.037 ( -0.565 -2.515 7.883) 8.294 7.129 ( -0.889 -3.520 -0.171) 3.635 7.756 ( -3.357 -6.960 6.566) 10.141 7.858 ( -3.391 -5.988 -3.619) 7.775 8.360 ( 0.598 -0.767 9.130) 9.181 8.508 ( 3.144 -5.105 -5.148) 7.902 9.395 ( -1.606 7.111 8.974) 11.562 9.622 ( 2.496 1.242 -13.581) 13.865 10.057 ( -2.489 0.623 7.258) 7.698 10.188 ( -0.178 -0.696 -5.770) 5.815 10.279 ( 0.735 -1.321 -2.262) 2.720 10.293 ( 0.274 -2.888 -3.443) 4.502 10.695 ( -0.811 2.294 4.210) 4.862 10.778 ( 0.200 1.211 -3.227) 3.453 11.025 ( 0.055 -3.543 3.528) 5.000 11.067 ( 0.464 -0.244 0.057) 0.527 11.859 ( -1.453 7.758 3.047) 8.461 11.929 ( 3.930 -0.913 -3.858) 5.583 12.549 ( -2.774 9.031 3.290) 10.004 12.666 ( -5.464 7.117 -8.236) 12.180 13.033 ( 10.455 2.368 2.461) 10.999 13.099 ( 7.029 2.383 -4.088) 8.473 13.481 ( -4.360 -7.875 -0.556) 9.018 13.512 ( -1.610 -6.728 -4.261) 8.125 15.110 ( -1.615 2.708 11.829) 12.242 15.290 ( 2.813 -1.813 -5.304) 6.271 15.310 ( 4.453 2.125 6.152) 7.886 15.430 ( 2.763 2.992 -5.552) 6.886 15.696 ( -2.726 -1.354 1.210) 3.276 15.716 ( -1.931 -1.333 -0.729) 2.457 16.174 ( -2.599 0.759 10.415) 10.761 16.387 ( -0.101 -2.675 -10.179) 10.525 17.913 ( -1.369 0.290 3.284) 3.569 17.977 ( 0.293 -0.540 -3.038) 3.100 20.923 ( -2.178 0.328 0.995) 2.417 20.945 ( -2.048 0.569 -1.197) 2.439 21.402 ( 2.810 -0.672 0.129) 2.892 21.428 ( 0.933 -2.224 -2.506) 3.478 27.357 ( -0.711 0.777 7.503) 7.576 27.523 ( 1.280 -2.822 -8.243) 8.806 27.659 ( -0.112 -0.012 0.292) 0.313 27.678 ( 0.063 -0.498 -1.712) 1.784 27.991 ( 1.961 3.501 17.225) 17.686 28.412 ( 1.450 4.770 -24.726) 25.223 29.571 ( -0.087 -0.878 12.936) 12.966 29.635 ( 1.036 -4.043 12.050) 12.752 29.799 ( -0.850 4.039 0.851) 4.214 29.826 ( -1.019 4.973 1.494) 5.292 29.855 ( -2.891 2.108 -5.244) 6.349 30.025 ( 0.603 1.144 -11.647) 11.719 30.169 ( 3.564 0.815 3.676) 5.184 30.214 ( -0.454 -0.750 3.769) 3.869 30.263 ( 4.124 1.150 -5.628) 7.071 30.329 ( -1.555 -2.445 -6.473) 7.092 32.204 ( -2.716 -5.231 28.197) 28.807 32.715 ( -2.994 -4.842 -22.360) 23.073 ======================= Grid point 159 (33/36) ======================= q-point: (-0.50 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.723 ( -4.930 4.946 5.185) 8.698 1.841 ( -0.493 4.025 -6.915) 8.017 1.961 ( 0.705 1.887 4.613) 5.033 2.019 ( 0.170 0.753 0.358) 0.851 2.051 ( -6.887 -3.375 10.611) 13.093 2.134 ( 2.162 -0.596 5.381) 5.830 2.204 ( -0.395 -2.625 -1.292) 2.952 2.225 ( -1.800 0.294 -5.147) 5.461 2.237 ( 1.369 2.984 3.274) 4.636 2.344 ( 1.438 0.943 -4.739) 5.041 2.425 ( -2.476 -0.934 1.192) 2.902 2.467 ( -3.266 2.172 -2.460) 4.630 2.689 ( 4.837 3.808 13.169) 14.537 2.917 ( -4.705 1.868 -2.162) 5.505 3.049 ( 4.444 5.104 3.412) 7.579 3.115 ( -1.066 -1.169 -3.044) 3.431 3.444 ( 6.013 0.963 16.317) 17.416 3.600 ( -2.407 7.814 11.567) 14.165 3.898 ( 2.905 -10.772 4.249) 11.939 4.183 ( -2.657 -5.254 -6.598) 8.843 4.390 ( -11.826 -1.604 -4.522) 12.762 4.530 ( 4.867 2.554 -12.400) 13.563 4.689 ( 3.452 -13.219 -5.111) 14.587 4.857 ( -6.040 -12.692 -13.302) 19.352 4.990 ( -4.653 12.359 17.159) 21.653 5.203 ( 4.146 8.214 -2.443) 9.520 5.426 ( 6.472 -4.886 -0.698) 8.140 5.531 ( -4.334 0.554 -10.982) 11.819 6.016 ( -1.771 -1.807 8.646) 9.008 6.076 ( 9.883 3.096 6.399) 12.174 6.230 ( -1.034 -4.406 -10.721) 11.637 6.248 ( 4.333 8.828 -11.661) 15.254 6.769 ( -4.066 2.022 6.166) 7.657 6.825 ( -5.707 0.765 1.265) 5.896 7.045 ( 2.816 -0.422 6.090) 6.723 7.109 ( 2.874 -1.872 0.621) 3.485 7.760 ( 7.892 -0.414 6.390) 10.163 7.854 ( 6.396 -0.271 -3.228) 7.169 8.357 ( 0.304 -1.159 9.973) 10.045 8.529 ( 4.407 -4.396 -6.128) 8.734 9.383 ( -6.361 4.563 9.329) 12.178 9.618 ( -2.473 -1.626 -14.087) 14.395 10.060 ( 0.933 2.836 7.635) 8.198 10.202 ( 1.514 0.069 -5.369) 5.579 10.252 ( -1.197 -1.827 -1.777) 2.816 10.293 ( 2.454 -2.156 -4.957) 5.936 10.688 ( -2.078 1.577 4.722) 5.395 10.783 ( -0.760 0.521 -4.021) 4.125 11.017 ( 2.341 -2.053 5.682) 6.479 11.098 ( 2.251 0.658 -1.663) 2.876 11.868 ( -5.397 5.733 3.461) 8.601 11.933 ( -0.971 -4.010 -2.869) 5.026 12.543 ( -6.512 7.277 0.857) 9.803 12.605 ( -6.952 3.607 -5.450) 9.542 13.097 ( -4.959 -5.009 -0.519) 7.067 13.118 ( -5.038 -2.671 -2.758) 6.335 13.465 ( 8.999 -0.642 -0.630) 9.044 13.492 ( 6.094 -2.962 -3.938) 7.837 15.099 ( -2.076 2.015 11.290) 11.655 15.280 ( -0.740 -2.827 -5.420) 6.158 15.329 ( -3.204 -2.426 6.736) 7.844 15.450 ( -2.551 -0.536 -4.840) 5.497 15.690 ( 2.130 1.199 0.716) 2.547 15.709 ( 2.041 1.204 -1.096) 2.611 16.170 ( 0.440 2.459 10.736) 11.023 16.387 ( 2.349 -1.222 -10.271) 10.607 17.911 ( 0.308 1.187 3.515) 3.723 17.979 ( 0.444 -0.381 -3.241) 3.294 20.921 ( 0.724 1.989 1.567) 2.633 20.956 ( 1.149 2.519 -1.867) 3.339 21.398 ( -1.013 -3.001 0.184) 3.173 21.424 ( 1.053 -2.121 -2.459) 3.414 27.353 ( -0.556 0.758 7.947) 8.003 27.529 ( 2.222 -2.174 -8.882) 9.410 27.659 ( 0.108 0.081 0.361) 0.385 27.680 ( 0.556 -0.228 -1.944) 2.034 27.988 ( -4.274 -0.050 17.616) 18.128 28.412 ( -4.867 1.127 -24.791) 25.290 29.576 ( 1.127 0.194 12.283) 12.336 29.616 ( 1.272 -3.416 12.765) 13.275 29.795 ( -2.565 1.946 -0.735) 3.303 29.849 ( -0.133 2.599 -2.410) 3.547 29.863 ( -2.532 6.221 -0.190) 6.719 30.015 ( -1.663 -0.932 -10.596) 10.766 30.159 ( -2.454 -3.059 3.539) 5.282 30.217 ( -0.013 0.683 2.303) 2.402 30.260 ( -2.356 -3.666 -4.481) 6.251 30.336 ( 2.774 0.339 -6.700) 7.259 32.203 ( 5.861 -0.280 28.238) 28.841 32.715 ( 5.689 0.171 -22.368) 23.081 ======================= Grid point 160 (34/36) ======================= q-point: (-0.38 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.699 ( -6.385 9.101 8.619) 14.067 1.807 ( -5.820 -9.230 8.541) 13.857 1.864 ( -8.093 2.587 -3.372) 9.141 1.946 ( -3.875 -3.833 -2.417) 5.962 2.029 ( 3.956 -0.755 3.974) 5.658 2.104 ( -1.685 -0.718 -2.040) 2.741 2.222 ( 3.279 2.390 4.007) 5.703 2.283 ( 3.577 -0.513 -1.087) 3.774 2.330 ( 3.061 1.909 0.603) 3.658 2.374 ( 0.885 0.746 -4.284) 4.438 2.405 ( 2.965 1.243 -0.435) 3.244 2.441 ( 1.215 0.986 -3.095) 3.468 2.809 ( 4.055 1.114 5.769) 7.139 2.865 ( 0.785 -2.282 2.756) 3.663 3.107 ( -5.140 7.486 3.315) 9.666 3.190 ( 3.059 4.931 -2.974) 6.521 3.564 ( 3.743 1.037 17.127) 17.562 3.662 ( 0.366 1.969 24.467) 24.549 3.795 ( -7.176 -3.517 21.493) 22.930 4.021 ( -1.241 -7.710 -4.613) 9.069 4.213 ( -2.713 -2.026 -16.400) 16.746 4.386 ( -12.792 -11.911 -6.580) 18.676 4.589 ( -2.419 0.065 -28.290) 28.394 4.627 ( -4.163 -7.695 -15.663) 17.941 5.162 ( 4.953 11.200 7.119) 14.165 5.324 ( -2.291 15.165 -5.903) 16.434 5.555 ( 12.418 -2.268 10.647) 16.514 5.699 ( 11.085 4.077 -1.609) 11.920 5.925 ( 1.933 -12.644 6.037) 14.143 6.127 ( -2.393 -7.899 -10.237) 13.150 6.217 ( -1.551 3.272 1.518) 3.927 6.304 ( -3.109 2.486 -7.689) 8.658 6.694 ( -7.416 -0.813 4.765) 8.852 6.727 ( -5.361 3.462 1.455) 6.545 7.159 ( 11.045 1.234 8.033) 13.713 7.238 ( 11.350 1.959 0.386) 11.524 7.988 ( 14.375 3.120 4.544) 15.395 8.039 ( 10.939 2.629 -0.339) 11.255 8.349 ( 0.100 -1.030 12.228) 12.272 8.566 ( 4.131 -3.288 -7.755) 9.382 9.310 ( -4.262 3.159 6.394) 8.308 9.530 ( -3.700 -2.605 -15.232) 15.890 10.123 ( 2.603 1.874 5.703) 6.543 10.232 ( 0.240 0.714 -2.521) 2.631 10.235 ( 2.344 -0.175 -0.972) 2.544 10.324 ( 2.571 -1.278 -7.130) 7.687 10.655 ( -3.019 0.752 5.693) 6.488 10.761 ( -2.034 -0.351 -4.232) 4.709 11.050 ( 2.494 -0.663 5.994) 6.526 11.137 ( 1.202 -0.041 -2.253) 2.554 11.774 ( -9.032 0.321 2.434) 9.360 11.812 ( -8.641 -1.603 -1.299) 8.884 12.465 ( -7.677 -0.548 1.683) 7.878 12.515 ( -6.435 5.069 -2.394) 8.535 12.884 ( -10.343 -4.786 0.819) 11.426 12.971 ( -6.467 -4.656 -8.798) 11.870 13.586 ( 4.146 0.084 0.922) 4.248 13.619 ( 5.706 0.785 -2.240) 6.180 15.083 ( -2.154 2.121 10.415) 10.845 15.203 ( -5.687 -3.277 4.676) 8.059 15.221 ( -2.100 -2.801 -2.729) 4.439 15.367 ( -5.332 0.282 -9.035) 10.495 15.756 ( 2.784 0.836 1.557) 3.297 15.776 ( 3.786 0.818 -0.283) 3.884 16.236 ( 4.014 1.687 10.015) 10.920 16.434 ( 3.037 -0.049 -9.258) 9.743 17.952 ( 2.973 1.305 2.003) 3.814 17.991 ( 1.450 -0.209 -1.893) 2.394 20.982 ( 2.826 2.866 1.701) 4.370 21.016 ( 2.944 0.719 -1.589) 3.422 21.333 ( -3.232 -1.988 1.792) 4.196 21.403 ( -1.226 -1.640 -5.386) 5.762 27.355 ( 0.075 0.503 8.915) 8.930 27.554 ( 2.398 -1.269 -9.958) 10.321 27.662 ( -0.119 0.077 1.200) 1.208 27.691 ( 0.737 -0.053 -2.222) 2.341 27.855 ( -9.026 -1.291 16.331) 18.704 28.271 ( -10.646 -0.991 -25.280) 27.448 29.605 ( 0.819 0.905 11.088) 11.155 29.608 ( 0.781 -1.442 13.414) 13.514 29.763 ( -2.727 1.061 0.402) 2.954 29.832 ( -5.161 2.392 4.359) 7.167 29.886 ( 0.201 0.688 -5.226) 5.275 29.960 ( -2.058 -1.728 -7.827) 8.275 30.060 ( -5.460 -2.514 1.108) 6.112 30.151 ( -4.882 -1.905 -8.601) 10.072 30.226 ( 0.018 0.059 5.624) 5.624 30.386 ( 2.845 0.376 -9.116) 9.557 32.404 ( 15.240 2.418 29.581) 33.363 32.910 ( 14.047 2.375 -21.059) 25.425 ======================= Grid point 165 (35/36) ======================= q-point: ( 0.25 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.829 ( 2.224 -0.764 7.088) 7.468 1.873 ( -1.309 10.239 5.839) 11.860 1.912 ( 0.414 -3.505 1.174) 3.720 1.979 ( -0.118 3.568 -3.647) 5.103 2.056 ( 5.345 3.546 7.835) 10.126 2.165 ( 0.054 -0.765 0.955) 1.225 2.178 ( 0.505 -1.693 -1.798) 2.521 2.246 ( 1.935 -0.818 -5.484) 5.873 2.301 ( -0.246 -0.036 3.314) 3.323 2.360 ( -0.216 0.015 -2.145) 2.156 2.386 ( -0.678 1.639 2.481) 3.050 2.491 ( 2.231 2.783 -5.148) 6.263 2.779 ( 0.149 -2.105 7.229) 7.531 2.864 ( 0.061 6.992 3.115) 7.654 3.083 ( -5.880 -8.093 14.035) 17.236 3.241 ( 5.579 -3.395 -2.708) 7.070 3.429 ( -6.432 -7.312 15.303) 18.139 3.719 ( -5.934 -0.649 0.573) 5.997 3.808 ( 10.255 0.822 13.514) 16.984 4.030 ( -1.016 10.412 13.063) 16.735 4.354 ( 2.791 6.225 -24.925) 25.841 4.458 ( -3.328 5.450 -22.231) 23.130 4.495 ( 0.404 4.690 -4.567) 6.559 4.736 ( 5.028 2.197 -17.840) 18.665 5.209 ( -4.096 -11.908 14.344) 19.087 5.361 ( -6.494 -15.535 1.246) 16.884 5.462 ( 10.528 0.174 7.292) 12.808 5.642 ( 12.769 1.952 -9.410) 15.981 5.765 ( -11.389 6.223 10.724) 16.836 6.047 ( -7.619 8.306 -14.457) 18.332 6.183 ( -3.324 -8.133 4.035) 9.668 6.327 ( -1.522 -1.211 -9.459) 9.657 6.840 ( 5.856 3.853 6.331) 9.445 6.872 ( 3.831 4.787 2.775) 6.730 7.026 ( -2.395 -3.348 6.181) 7.426 7.099 ( -1.824 -5.426 -0.273) 5.731 7.752 ( -6.200 -10.298 6.080) 13.471 7.853 ( -4.969 -9.162 -3.680) 11.053 8.347 ( 0.447 0.115 7.310) 7.325 8.455 ( -3.249 -3.062 -2.818) 5.279 9.455 ( 4.394 6.314 4.568) 8.946 9.591 ( 1.911 3.056 -8.943) 9.642 10.101 ( -0.703 -0.086 5.656) 5.700 10.197 ( -0.987 -1.558 -3.644) 4.084 10.230 ( -0.362 -1.539 -1.976) 2.531 10.272 ( -0.382 -2.138 -5.384) 5.806 10.716 ( 1.907 2.567 4.553) 5.564 10.794 ( 0.968 2.028 -2.091) 3.070 10.991 ( -1.355 -3.148 4.816) 5.911 11.082 ( -3.193 -2.126 -3.330) 5.079 11.871 ( 1.086 2.370 3.302) 4.207 11.946 ( 2.659 5.559 -3.907) 7.296 12.642 ( 5.734 9.093 3.444) 11.289 12.739 ( 9.916 5.159 -4.823) 12.174 12.971 ( -1.367 8.415 -0.334) 8.532 13.032 ( 1.156 5.934 -6.365) 8.779 13.468 ( -4.199 -8.820 -1.235) 9.847 13.473 ( -4.515 -10.310 -1.693) 11.382 15.150 ( 2.443 1.630 7.827) 8.360 15.230 ( 0.296 1.822 -0.348) 1.879 15.284 ( 1.569 4.133 7.397) 8.617 15.436 ( 0.555 2.602 -6.505) 7.028 15.715 ( -0.649 -2.723 0.619) 2.867 15.721 ( -1.377 -1.928 0.158) 2.374 16.209 ( 0.242 -0.050 6.902) 6.907 16.368 ( -2.003 -3.406 -8.236) 9.135 17.932 ( 0.007 -0.411 1.987) 2.029 17.969 ( -0.540 -0.510 -1.756) 1.907 20.952 ( -0.878 -1.827 1.317) 2.417 20.981 ( -0.980 -0.359 -1.502) 1.829 21.361 ( 0.781 0.764 0.522) 1.211 21.396 ( -0.253 -0.979 -3.034) 3.198 27.370 ( 0.838 0.806 5.562) 5.682 27.492 ( -1.909 -2.406 -5.990) 6.731 27.661 ( -0.051 -0.088 -0.098) 0.141 27.676 ( -0.454 -0.556 -1.568) 1.725 27.990 ( 3.061 4.996 18.054) 18.981 28.426 ( 3.323 5.748 -25.593) 26.440 29.572 ( -1.424 -0.711 12.787) 12.886 29.591 ( 0.050 -2.658 11.531) 11.833 29.826 ( 1.816 2.381 -2.493) 3.896 29.867 ( -0.589 0.144 -4.126) 4.171 29.956 ( -0.943 7.036 -0.614) 7.125 29.998 ( 5.051 0.617 -2.700) 5.760 30.121 ( 1.521 2.267 1.387) 3.062 30.201 ( -0.214 0.541 -3.335) 3.385 30.230 ( 1.176 0.839 -0.466) 1.517 30.334 ( -1.813 -2.462 -6.566) 7.243 32.200 ( -4.165 -7.262 28.734) 29.928 32.717 ( -4.030 -6.982 -22.506) 23.906 ======================= Grid point 166 (36/36) ======================= q-point: ( 0.38 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 3.34e-04 3.34e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.822 ( -2.050 1.815 4.376) 5.162 1.857 ( 0.349 -0.440 1.035) 1.177 1.995 ( 0.529 4.394 2.156) 4.923 2.031 ( 0.717 2.519 -1.400) 2.970 2.083 ( 0.169 -2.580 3.188) 4.105 2.099 ( -0.976 -2.852 1.238) 3.258 2.213 ( -1.708 2.022 -0.999) 2.828 2.252 ( -0.127 -0.538 -1.516) 1.614 2.314 ( -2.376 2.189 -0.225) 3.239 2.347 ( -0.168 0.404 -2.224) 2.267 2.468 ( -0.197 4.477 3.480) 5.674 2.515 ( -0.616 -0.657 -0.964) 1.319 2.712 ( -4.711 5.377 22.270) 23.389 2.955 ( 4.997 -8.082 14.541) 17.370 3.038 ( 2.519 12.673 -6.060) 14.272 3.158 ( -10.090 -5.060 2.323) 11.524 3.319 ( 6.660 -5.248 12.917) 15.452 3.647 ( 2.990 -4.360 -8.868) 10.325 3.902 ( -9.428 11.917 16.208) 22.217 4.189 ( 5.380 -2.825 1.725) 6.317 4.423 ( 3.139 5.338 -17.326) 18.400 4.470 ( -1.160 -3.520 -17.307) 17.699 4.523 ( 3.303 -6.218 -6.433) 9.537 4.778 ( 2.289 -9.270 -19.122) 21.373 5.096 ( -3.591 2.105 7.598) 8.663 5.140 ( 4.613 -0.690 1.805) 5.001 5.533 ( -12.585 4.590 11.150) 17.430 5.696 ( -1.294 7.169 2.057) 7.570 5.906 ( 7.581 -0.729 0.258) 7.620 5.962 ( 1.186 -9.147 10.021) 13.620 6.148 ( 3.024 3.684 -11.785) 12.712 6.254 ( -0.044 -2.971 -13.831) 14.147 6.898 ( -4.898 4.535 6.181) 9.097 6.939 ( -1.143 5.013 2.960) 5.933 6.999 ( 0.915 -2.141 5.159) 5.659 7.053 ( 0.815 -3.192 0.751) 3.379 7.630 ( 2.542 -4.186 5.884) 7.656 7.744 ( 2.221 -3.901 -5.271) 6.924 8.354 ( -0.599 0.539 5.082) 5.146 8.413 ( 2.661 -3.581 -0.515) 4.491 9.536 ( -3.419 5.552 3.257) 7.289 9.624 ( 0.619 -1.207 -5.493) 5.658 10.099 ( -1.575 3.135 5.435) 6.469 10.177 ( 0.350 -0.613 -3.615) 3.683 10.212 ( 2.468 -3.886 -2.130) 5.072 10.255 ( -0.168 -0.810 -5.167) 5.233 10.757 ( -2.180 3.403 4.289) 5.893 10.817 ( -0.431 1.024 0.147) 1.121 10.961 ( 0.194 -1.193 1.953) 2.297 11.032 ( 2.811 -3.211 -3.248) 5.363 11.892 ( 0.720 -1.083 4.806) 4.979 12.000 ( -1.889 3.642 -5.638) 6.973 12.750 ( -5.834 9.329 1.366) 11.087 12.824 ( -6.072 5.946 -5.913) 10.353 13.085 ( 1.506 2.809 2.410) 3.996 13.156 ( 1.680 2.158 -4.498) 5.264 13.285 ( 3.219 -9.080 -0.139) 9.635 13.333 ( 3.500 -8.450 -5.120) 10.481 15.174 ( -2.530 3.361 7.447) 8.553 15.251 ( 1.507 -2.178 -0.076) 2.649 15.331 ( 0.466 -0.059 8.165) 8.179 15.453 ( 0.448 -0.175 -4.131) 4.159 15.685 ( -0.490 0.339 0.841) 1.030 15.700 ( 0.257 -0.472 -0.318) 0.625 16.222 ( -2.054 3.319 3.049) 4.953 16.320 ( 2.080 -3.517 -6.130) 7.367 17.931 ( -0.825 1.236 1.666) 2.233 17.962 ( 0.647 -0.924 -1.383) 1.785 20.932 ( -0.274 0.426 1.814) 1.883 20.973 ( -0.422 1.122 -2.230) 2.532 21.376 ( 0.486 -1.353 -0.724) 1.609 21.382 ( 0.866 -1.364 -1.293) 2.069 27.386 ( -1.342 1.978 3.267) 4.048 27.458 ( 2.015 -3.071 -3.592) 5.138 27.660 ( -0.095 0.141 -0.509) 0.537 27.668 ( 0.294 -0.418 -1.267) 1.366 28.045 ( -0.901 1.481 18.713) 18.794 28.488 ( -1.226 2.122 -25.650) 25.767 29.556 ( 0.582 -0.263 11.816) 11.833 29.569 ( 0.577 -2.008 11.602) 11.789 29.855 ( -1.320 1.204 -4.395) 4.744 29.863 ( 0.030 0.994 -5.085) 5.181 29.991 ( -2.425 6.585 2.028) 7.305 30.066 ( -2.902 2.567 -4.410) 5.870 30.145 ( 0.941 -2.229 3.360) 4.141 30.187 ( 2.356 -2.561 0.982) 3.616 30.264 ( -0.866 -0.890 -5.187) 5.334 30.287 ( 1.461 -0.697 -5.393) 5.630 32.123 ( 1.262 -2.202 28.403) 28.516 32.643 ( 1.089 -1.886 -22.957) 23.060 =================== 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 3/28800 10.0 287.946 287.946 365.548 -0.000 -0.000 0.000 3/28800 20.0 49.006 49.006 69.925 -0.000 -0.000 -0.000 3/28800 30.0 21.709 21.709 32.760 -0.000 -0.000 -0.000 3/28800 40.0 13.255 13.255 20.268 -0.000 -0.000 -0.000 3/28800 50.0 9.452 9.452 14.605 -0.000 -0.000 -0.000 3/28800 60.0 7.371 7.371 11.471 -0.000 -0.000 -0.000 3/28800 70.0 6.075 6.075 9.491 -0.000 -0.000 -0.000 3/28800 80.0 5.192 5.192 8.124 -0.000 -0.000 -0.000 3/28800 90.0 4.550 4.550 7.117 -0.000 -0.000 -0.000 3/28800 100.0 4.059 4.059 6.344 -0.000 -0.000 -0.000 3/28800 110.0 3.671 3.671 5.728 -0.000 -0.000 -0.000 3/28800 120.0 3.356 3.356 5.226 -0.000 -0.000 -0.000 3/28800 130.0 3.093 3.093 4.809 -0.000 -0.000 -0.000 3/28800 140.0 2.871 2.871 4.456 -0.000 -0.000 -0.000 3/28800 150.0 2.680 2.680 4.154 -0.000 -0.000 -0.000 3/28800 160.0 2.515 2.515 3.893 -0.000 -0.000 -0.000 3/28800 170.0 2.369 2.369 3.664 -0.000 -0.000 -0.000 3/28800 180.0 2.240 2.240 3.463 -0.000 -0.000 -0.000 3/28800 190.0 2.125 2.125 3.285 -0.000 -0.000 -0.000 3/28800 200.0 2.022 2.022 3.126 -0.000 -0.000 -0.000 3/28800 210.0 1.928 1.928 2.983 -0.000 -0.000 -0.000 3/28800 220.0 1.844 1.844 2.855 -0.000 -0.000 -0.000 3/28800 230.0 1.766 1.766 2.738 -0.000 -0.000 -0.000 3/28800 240.0 1.695 1.695 2.632 -0.000 -0.000 -0.000 3/28800 250.0 1.630 1.630 2.535 -0.000 -0.000 -0.000 3/28800 260.0 1.569 1.569 2.446 -0.000 -0.000 -0.000 3/28800 270.0 1.514 1.514 2.364 -0.000 -0.000 -0.000 3/28800 280.0 1.462 1.462 2.288 -0.000 -0.000 -0.000 3/28800 290.0 1.413 1.413 2.218 -0.000 -0.000 -0.000 3/28800 300.0 1.368 1.368 2.152 -0.000 -0.000 -0.000 3/28800 310.0 1.326 1.326 2.091 -0.000 -0.000 -0.000 3/28800 320.0 1.286 1.286 2.034 -0.000 -0.000 -0.000 3/28800 330.0 1.249 1.249 1.980 -0.000 -0.000 -0.000 3/28800 340.0 1.214 1.214 1.930 -0.000 -0.000 -0.000 3/28800 350.0 1.180 1.180 1.882 -0.000 -0.000 -0.000 3/28800 360.0 1.149 1.149 1.837 -0.000 -0.000 -0.000 3/28800 370.0 1.119 1.119 1.794 -0.000 -0.000 -0.000 3/28800 380.0 1.091 1.091 1.754 -0.000 -0.000 -0.000 3/28800 390.0 1.064 1.064 1.715 -0.000 -0.000 -0.000 3/28800 400.0 1.039 1.039 1.678 -0.000 -0.000 -0.000 3/28800 410.0 1.015 1.015 1.643 -0.000 -0.000 -0.000 3/28800 420.0 0.991 0.991 1.610 -0.000 -0.000 -0.000 3/28800 430.0 0.969 0.969 1.578 -0.000 -0.000 -0.000 3/28800 440.0 0.948 0.948 1.547 -0.000 -0.000 -0.000 3/28800 450.0 0.928 0.928 1.518 -0.000 -0.000 -0.000 3/28800 460.0 0.909 0.909 1.489 -0.000 -0.000 -0.000 3/28800 470.0 0.890 0.890 1.462 -0.000 -0.000 -0.000 3/28800 480.0 0.872 0.872 1.436 -0.000 -0.000 -0.000 3/28800 490.0 0.855 0.855 1.411 -0.000 -0.000 -0.000 3/28800 500.0 0.839 0.839 1.386 -0.000 -0.000 -0.000 3/28800 510.0 0.823 0.823 1.363 -0.000 -0.000 -0.000 3/28800 520.0 0.808 0.808 1.340 -0.000 -0.000 -0.000 3/28800 530.0 0.793 0.793 1.318 -0.000 -0.000 -0.000 3/28800 540.0 0.779 0.779 1.297 -0.000 -0.000 -0.000 3/28800 550.0 0.765 0.765 1.276 -0.000 -0.000 -0.000 3/28800 560.0 0.752 0.752 1.257 -0.000 -0.000 -0.000 3/28800 570.0 0.739 0.739 1.237 -0.000 -0.000 -0.000 3/28800 580.0 0.727 0.727 1.219 -0.000 -0.000 -0.000 3/28800 590.0 0.715 0.715 1.200 -0.000 -0.000 -0.000 3/28800 600.0 0.704 0.704 1.183 -0.000 -0.000 -0.000 3/28800 610.0 0.692 0.692 1.166 -0.000 -0.000 -0.000 3/28800 620.0 0.682 0.682 1.149 -0.000 -0.000 -0.000 3/28800 630.0 0.671 0.671 1.133 -0.000 -0.000 -0.000 3/28800 640.0 0.661 0.661 1.117 -0.000 -0.000 -0.000 3/28800 650.0 0.651 0.651 1.102 -0.000 -0.000 -0.000 3/28800 660.0 0.641 0.641 1.087 -0.000 -0.000 -0.000 3/28800 670.0 0.632 0.632 1.073 -0.000 -0.000 -0.000 3/28800 680.0 0.623 0.623 1.058 -0.000 -0.000 -0.000 3/28800 690.0 0.614 0.614 1.045 -0.000 -0.000 -0.000 3/28800 700.0 0.606 0.606 1.031 -0.000 -0.000 -0.000 3/28800 710.0 0.598 0.598 1.018 -0.000 -0.000 -0.000 3/28800 720.0 0.589 0.589 1.005 -0.000 -0.000 -0.000 3/28800 730.0 0.582 0.582 0.993 -0.000 -0.000 -0.000 3/28800 740.0 0.574 0.574 0.981 -0.000 -0.000 -0.000 3/28800 750.0 0.567 0.567 0.969 -0.000 -0.000 -0.000 3/28800 760.0 0.559 0.559 0.957 -0.000 -0.000 -0.000 3/28800 770.0 0.552 0.552 0.946 -0.000 -0.000 -0.000 3/28800 780.0 0.545 0.545 0.935 -0.000 -0.000 -0.000 3/28800 790.0 0.539 0.539 0.924 -0.000 -0.000 -0.000 3/28800 800.0 0.532 0.532 0.914 -0.000 -0.000 -0.000 3/28800 810.0 0.526 0.526 0.903 -0.000 -0.000 -0.000 3/28800 820.0 0.519 0.519 0.893 -0.000 -0.000 -0.000 3/28800 830.0 0.513 0.513 0.883 -0.000 -0.000 -0.000 3/28800 840.0 0.507 0.507 0.874 -0.000 -0.000 -0.000 3/28800 850.0 0.501 0.501 0.864 -0.000 -0.000 -0.000 3/28800 860.0 0.496 0.496 0.855 -0.000 -0.000 -0.000 3/28800 870.0 0.490 0.490 0.846 -0.000 -0.000 -0.000 3/28800 880.0 0.485 0.485 0.837 -0.000 -0.000 -0.000 3/28800 890.0 0.479 0.479 0.828 -0.000 -0.000 -0.000 3/28800 900.0 0.474 0.474 0.820 -0.000 -0.000 -0.000 3/28800 910.0 0.469 0.469 0.811 -0.000 -0.000 -0.000 3/28800 920.0 0.464 0.464 0.803 -0.000 -0.000 -0.000 3/28800 930.0 0.459 0.459 0.795 -0.000 -0.000 -0.000 3/28800 940.0 0.454 0.454 0.787 -0.000 -0.000 -0.000 3/28800 950.0 0.450 0.450 0.779 -0.000 -0.000 -0.000 3/28800 960.0 0.445 0.445 0.772 -0.000 -0.000 -0.000 3/28800 970.0 0.441 0.441 0.764 -0.000 -0.000 -0.000 3/28800 980.0 0.436 0.436 0.757 -0.000 -0.000 -0.000 3/28800 990.0 0.432 0.432 0.750 -0.000 -0.000 -0.000 3/28800 1000.0 0.428 0.428 0.743 -0.000 -0.000 -0.000 3/28800 Thermal conductivity related properties were written into "kappa-m885.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 03:17:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|