----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 14:22:34]------------------------- Compiled with OpenMP support (max 48 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 6.781601640612188 0.000000000000000 0.000000000000000 b -3.390800820306094 5.873039299116382 0.000000000000000 c 0.000000000000000 0.000000000000000 9.617570790000000 Atomic positions (fractional): *1 Si 0.71859991277789 0.93810159275302 0.75000000000000 28.085 2 Si 0.06189840724698 0.78049832002486 0.75000000000000 28.085 3 Si 0.28140008722211 0.06189840724698 0.25000000000000 28.085 4 Si 0.78049832002486 0.71859991277789 0.25000000000000 28.085 5 Si 0.21950167997514 0.28140008722211 0.75000000000000 28.085 6 Si 0.93810159275302 0.21950167997514 0.25000000000000 28.085 *7 Bi 0.66666666666667 0.33333333333333 0.52821840547275 208.980 8 Bi 0.66666666666667 0.33333333333333 0.97178159452725 208.980 9 Bi 0.33333333333333 0.66666666666667 0.02821840547275 208.980 10 Bi 0.33333333333333 0.66666666666667 0.47178159452725 208.980 *11 O 0.75048939866053 0.94634056713648 0.25000000000000 15.999 *12 O 0.07025810331817 0.65400291527701 0.60863943148646 15.999 13 O 0.58374481195883 0.92974189668183 0.89136056851354 15.999 14 O 0.80414883152406 0.75048939866053 0.75000000000000 15.999 15 O 0.19585116847594 0.24951060133947 0.25000000000000 15.999 16 O 0.65400291527701 0.58374481195883 0.39136056851354 15.999 17 O 0.65400291527701 0.58374481195883 0.10863943148646 15.999 18 O 0.94634056713648 0.19585116847594 0.75000000000000 15.999 19 O 0.24951060133947 0.05365943286352 0.75000000000000 15.999 20 O 0.34599708472299 0.41625518804117 0.60863943148646 15.999 21 O 0.92974189668183 0.34599708472299 0.39136056851354 15.999 22 O 0.34599708472299 0.41625518804117 0.89136056851354 15.999 23 O 0.41625518804117 0.07025810331817 0.10863943148646 15.999 24 O 0.41625518804117 0.07025810331817 0.39136056851354 15.999 25 O 0.05365943286352 0.80414883152406 0.25000000000000 15.999 26 O 0.92974189668183 0.34599708472299 0.10863943148646 15.999 27 O 0.58374481195883 0.92974189668183 0.60863943148646 15.999 28 O 0.07025810331817 0.65400291527701 0.89136056851354 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.781601640612188 0.000000000000000 0.000000000000000 b -3.390800820306094 5.873039299116382 0.000000000000000 c 0.000000000000000 0.000000000000000 9.617570790000000 Atomic positions (fractional): *1 Si 0.71859991277789 0.93810159275302 0.75000000000000 28.085 > 1 2 Si 0.06189840724698 0.78049832002486 0.75000000000000 28.085 > 2 3 Si 0.28140008722211 0.06189840724698 0.25000000000000 28.085 > 3 4 Si 0.78049832002486 0.71859991277789 0.25000000000000 28.085 > 4 5 Si 0.21950167997514 0.28140008722211 0.75000000000000 28.085 > 5 6 Si 0.93810159275302 0.21950167997514 0.25000000000000 28.085 > 6 *7 Bi 0.66666666666667 0.33333333333333 0.52821840547275 208.980 > 7 8 Bi 0.66666666666667 0.33333333333333 0.97178159452725 208.980 > 8 9 Bi 0.33333333333333 0.66666666666667 0.02821840547275 208.980 > 9 10 Bi 0.33333333333333 0.66666666666667 0.47178159452725 208.980 > 10 *11 O 0.75048939866053 0.94634056713648 0.25000000000000 15.999 > 11 *12 O 0.07025810331817 0.65400291527701 0.60863943148646 15.999 > 12 13 O 0.58374481195883 0.92974189668183 0.89136056851354 15.999 > 13 14 O 0.80414883152406 0.75048939866053 0.75000000000000 15.999 > 14 15 O 0.19585116847594 0.24951060133947 0.25000000000000 15.999 > 15 16 O 0.65400291527701 0.58374481195883 0.39136056851354 15.999 > 16 17 O 0.65400291527701 0.58374481195883 0.10863943148646 15.999 > 17 18 O 0.94634056713648 0.19585116847594 0.75000000000000 15.999 > 18 19 O 0.24951060133947 0.05365943286352 0.75000000000000 15.999 > 19 20 O 0.34599708472299 0.41625518804117 0.60863943148646 15.999 > 20 21 O 0.92974189668183 0.34599708472299 0.39136056851354 15.999 > 21 22 O 0.34599708472299 0.41625518804117 0.89136056851354 15.999 > 22 23 O 0.41625518804117 0.07025810331817 0.10863943148646 15.999 > 23 24 O 0.41625518804117 0.07025810331817 0.39136056851354 15.999 > 24 25 O 0.05365943286352 0.80414883152406 0.25000000000000 15.999 > 25 26 O 0.92974189668183 0.34599708472299 0.10863943148646 15.999 > 26 27 O 0.58374481195883 0.92974189668183 0.60863943148646 15.999 > 27 28 O 0.07025810331817 0.65400291527701 0.89136056851354 15.999 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.563203281224377 0.000000000000000 0.000000000000000 b -6.781601640612188 11.746078598232764 0.000000000000000 c 0.000000000000000 0.000000000000000 9.617570790000000 Atomic positions (fractional): *1 Si 0.35929995638894 0.46905079637651 0.75000000000000 28.085 > 1 2 Si 0.85929995638894 0.46905079637651 0.75000000000000 28.085 > 1 3 Si 0.35929995638894 0.96905079637651 0.75000000000000 28.085 > 1 4 Si 0.85929995638894 0.96905079637651 0.75000000000000 28.085 > 1 5 Si 0.03094920362349 0.39024916001243 0.75000000000000 28.085 > 2 6 Si 0.53094920362349 0.39024916001243 0.75000000000000 28.085 > 2 7 Si 0.03094920362349 0.89024916001243 0.75000000000000 28.085 > 2 8 Si 0.53094920362349 0.89024916001243 0.75000000000000 28.085 > 2 9 Si 0.14070004361106 0.03094920362349 0.25000000000000 28.085 > 3 10 Si 0.64070004361106 0.03094920362349 0.25000000000000 28.085 > 3 11 Si 0.14070004361106 0.53094920362349 0.25000000000000 28.085 > 3 12 Si 0.64070004361106 0.53094920362349 0.25000000000000 28.085 > 3 13 Si 0.39024916001243 0.35929995638894 0.25000000000000 28.085 > 4 14 Si 0.89024916001243 0.35929995638894 0.25000000000000 28.085 > 4 15 Si 0.39024916001243 0.85929995638894 0.25000000000000 28.085 > 4 16 Si 0.89024916001243 0.85929995638894 0.25000000000000 28.085 > 4 17 Si 0.10975083998757 0.14070004361106 0.75000000000000 28.085 > 5 18 Si 0.60975083998757 0.14070004361106 0.75000000000000 28.085 > 5 19 Si 0.10975083998757 0.64070004361106 0.75000000000000 28.085 > 5 20 Si 0.60975083998757 0.64070004361106 0.75000000000000 28.085 > 5 21 Si 0.46905079637651 0.10975083998757 0.25000000000000 28.085 > 6 22 Si 0.96905079637651 0.10975083998757 0.25000000000000 28.085 > 6 23 Si 0.46905079637651 0.60975083998757 0.25000000000000 28.085 > 6 24 Si 0.96905079637651 0.60975083998757 0.25000000000000 28.085 > 6 *25 Bi 0.33333333333333 0.16666666666667 0.52821840547275 208.980 > 7 26 Bi 0.83333333333333 0.16666666666667 0.52821840547275 208.980 > 7 27 Bi 0.33333333333333 0.66666666666667 0.52821840547275 208.980 > 7 28 Bi 0.83333333333333 0.66666666666667 0.52821840547275 208.980 > 7 29 Bi 0.33333333333333 0.16666666666667 0.97178159452725 208.980 > 8 30 Bi 0.83333333333333 0.16666666666667 0.97178159452725 208.980 > 8 31 Bi 0.33333333333333 0.66666666666667 0.97178159452725 208.980 > 8 32 Bi 0.83333333333333 0.66666666666667 0.97178159452725 208.980 > 8 33 Bi 0.16666666666667 0.33333333333333 0.02821840547275 208.980 > 9 34 Bi 0.66666666666667 0.33333333333333 0.02821840547275 208.980 > 9 35 Bi 0.16666666666667 0.83333333333333 0.02821840547275 208.980 > 9 36 Bi 0.66666666666667 0.83333333333333 0.02821840547275 208.980 > 9 37 Bi 0.16666666666667 0.33333333333333 0.47178159452725 208.980 > 10 38 Bi 0.66666666666667 0.33333333333333 0.47178159452725 208.980 > 10 39 Bi 0.16666666666667 0.83333333333333 0.47178159452725 208.980 > 10 40 Bi 0.66666666666667 0.83333333333333 0.47178159452725 208.980 > 10 *41 O 0.37524469933027 0.47317028356824 0.25000000000000 15.999 > 11 42 O 0.87524469933027 0.47317028356824 0.25000000000000 15.999 > 11 43 O 0.37524469933027 0.97317028356824 0.25000000000000 15.999 > 11 44 O 0.87524469933027 0.97317028356824 0.25000000000000 15.999 > 11 *45 O 0.03512905165909 0.32700145763850 0.60863943148646 15.999 > 12 46 O 0.53512905165909 0.32700145763850 0.60863943148646 15.999 > 12 47 O 0.03512905165909 0.82700145763850 0.60863943148646 15.999 > 12 48 O 0.53512905165909 0.82700145763850 0.60863943148646 15.999 > 12 49 O 0.29187240597942 0.46487094834091 0.89136056851354 15.999 > 13 50 O 0.79187240597942 0.46487094834091 0.89136056851354 15.999 > 13 51 O 0.29187240597942 0.96487094834091 0.89136056851354 15.999 > 13 52 O 0.79187240597942 0.96487094834091 0.89136056851354 15.999 > 13 53 O 0.40207441576203 0.37524469933027 0.75000000000000 15.999 > 14 54 O 0.90207441576203 0.37524469933027 0.75000000000000 15.999 > 14 55 O 0.40207441576203 0.87524469933027 0.75000000000000 15.999 > 14 56 O 0.90207441576203 0.87524469933027 0.75000000000000 15.999 > 14 57 O 0.09792558423797 0.12475530066973 0.25000000000000 15.999 > 15 58 O 0.59792558423797 0.12475530066973 0.25000000000000 15.999 > 15 59 O 0.09792558423797 0.62475530066973 0.25000000000000 15.999 > 15 60 O 0.59792558423797 0.62475530066973 0.25000000000000 15.999 > 15 61 O 0.32700145763850 0.29187240597942 0.39136056851354 15.999 > 16 62 O 0.82700145763850 0.29187240597942 0.39136056851354 15.999 > 16 63 O 0.32700145763850 0.79187240597942 0.39136056851354 15.999 > 16 64 O 0.82700145763850 0.79187240597942 0.39136056851354 15.999 > 16 65 O 0.32700145763850 0.29187240597942 0.10863943148646 15.999 > 17 66 O 0.82700145763850 0.29187240597942 0.10863943148646 15.999 > 17 67 O 0.32700145763850 0.79187240597942 0.10863943148646 15.999 > 17 68 O 0.82700145763850 0.79187240597942 0.10863943148646 15.999 > 17 69 O 0.47317028356824 0.09792558423797 0.75000000000000 15.999 > 18 70 O 0.97317028356824 0.09792558423797 0.75000000000000 15.999 > 18 71 O 0.47317028356824 0.59792558423797 0.75000000000000 15.999 > 18 72 O 0.97317028356824 0.59792558423797 0.75000000000000 15.999 > 18 73 O 0.12475530066973 0.02682971643176 0.75000000000000 15.999 > 19 74 O 0.62475530066973 0.02682971643176 0.75000000000000 15.999 > 19 75 O 0.12475530066973 0.52682971643176 0.75000000000000 15.999 > 19 76 O 0.62475530066973 0.52682971643176 0.75000000000000 15.999 > 19 77 O 0.17299854236150 0.20812759402058 0.60863943148646 15.999 > 20 78 O 0.67299854236150 0.20812759402058 0.60863943148646 15.999 > 20 79 O 0.17299854236150 0.70812759402058 0.60863943148646 15.999 > 20 80 O 0.67299854236150 0.70812759402058 0.60863943148646 15.999 > 20 81 O 0.46487094834091 0.17299854236150 0.39136056851354 15.999 > 21 82 O 0.96487094834091 0.17299854236150 0.39136056851354 15.999 > 21 83 O 0.46487094834091 0.67299854236150 0.39136056851354 15.999 > 21 84 O 0.96487094834091 0.67299854236150 0.39136056851354 15.999 > 21 85 O 0.17299854236150 0.20812759402058 0.89136056851354 15.999 > 22 86 O 0.67299854236150 0.20812759402058 0.89136056851354 15.999 > 22 87 O 0.17299854236150 0.70812759402058 0.89136056851354 15.999 > 22 88 O 0.67299854236150 0.70812759402058 0.89136056851354 15.999 > 22 89 O 0.20812759402058 0.03512905165909 0.10863943148646 15.999 > 23 90 O 0.70812759402058 0.03512905165909 0.10863943148646 15.999 > 23 91 O 0.20812759402058 0.53512905165909 0.10863943148646 15.999 > 23 92 O 0.70812759402058 0.53512905165909 0.10863943148646 15.999 > 23 93 O 0.20812759402058 0.03512905165909 0.39136056851354 15.999 > 24 94 O 0.70812759402058 0.03512905165909 0.39136056851354 15.999 > 24 95 O 0.20812759402058 0.53512905165909 0.39136056851354 15.999 > 24 96 O 0.70812759402058 0.53512905165909 0.39136056851354 15.999 > 24 97 O 0.02682971643176 0.40207441576203 0.25000000000000 15.999 > 25 98 O 0.52682971643176 0.40207441576203 0.25000000000000 15.999 > 25 99 O 0.02682971643176 0.90207441576203 0.25000000000000 15.999 > 25 100 O 0.52682971643176 0.90207441576203 0.25000000000000 15.999 > 25 101 O 0.46487094834091 0.17299854236150 0.10863943148646 15.999 > 26 102 O 0.96487094834091 0.17299854236150 0.10863943148646 15.999 > 26 103 O 0.46487094834091 0.67299854236150 0.10863943148646 15.999 > 26 104 O 0.96487094834091 0.67299854236150 0.10863943148646 15.999 > 26 105 O 0.29187240597942 0.46487094834091 0.60863943148646 15.999 > 27 106 O 0.79187240597942 0.46487094834091 0.60863943148646 15.999 > 27 107 O 0.29187240597942 0.96487094834091 0.60863943148646 15.999 > 27 108 O 0.79187240597942 0.96487094834091 0.60863943148646 15.999 > 27 109 O 0.03512905165909 0.32700145763850 0.89136056851354 15.999 > 28 110 O 0.53512905165909 0.32700145763850 0.89136056851354 15.999 > 28 111 O 0.03512905165909 0.82700145763850 0.89136056851354 15.999 > 28 112 O 0.53512905165909 0.82700145763850 0.89136056851354 15.999 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7906479 -0.0000004 0.0000000 0.0000004 3.7906479 0.0000000 0.0000000 0.0000000 3.5618219 -------------------------- Born effective charges -------------------------- 1 Si 3.9606298 -0.1918220 -0.0000000 0.1985800 2.7292950 0.0000000 0.0000000 0.0000000 3.7166474 2 Si 3.0400549 -0.7300741 -0.0000000 -0.3396721 3.6498698 0.0000000 0.0000000 0.0000000 3.7166474 3 Si 3.9606298 -0.1918220 -0.0000000 0.1985800 2.7292950 0.0000000 0.0000000 0.0000000 3.7166474 4 Si 3.0342024 0.3362931 -0.0000000 0.7266951 3.6557223 0.0000000 0.0000000 0.0000000 3.7166474 5 Si 3.0342024 0.3362931 -0.0000000 0.7266951 3.6557223 0.0000000 0.0000000 0.0000000 3.7166474 6 Si 3.0400549 -0.7300741 -0.0000000 -0.3396721 3.6498698 0.0000000 0.0000000 0.0000000 3.7166474 7 Bi 4.5796770 0.0496593 -0.0000000 -0.0496593 4.5796770 0.0000000 0.0000000 0.0000000 3.5469089 8 Bi 4.5796770 0.0496593 -0.0000000 -0.0496593 4.5796770 0.0000000 0.0000000 0.0000000 3.5469089 9 Bi 4.5796770 0.0496593 -0.0000000 -0.0496593 4.5796770 0.0000000 0.0000000 0.0000000 3.5469089 10 Bi 4.5796770 0.0496593 -0.0000000 -0.0496593 4.5796770 0.0000000 0.0000000 0.0000000 3.5469089 11 O -1.4872800 0.3426796 -0.0000000 0.2296673 -3.1691338 0.0000000 0.0000000 0.0000000 -1.2885200 12 O -2.3889141 -0.1640509 0.9834747 -0.2696396 -1.6809594 -0.5278421 0.5693054 -0.6672172 -2.3963667 13 O -1.6701546 -0.1453364 0.9488620 -0.2509251 -2.3997189 0.5877931 0.8624798 0.1594243 -2.3963667 14 O -2.9965039 0.6416835 -0.0000000 0.5286711 -1.6599100 0.0000000 0.0000000 0.0000000 -1.2885200 15 O -2.9965039 0.6416835 -0.0000000 0.5286711 -1.6599100 0.0000000 0.0000000 0.0000000 -1.2885200 16 O -2.0457416 0.4677703 -0.0346127 0.3621817 -2.0241319 1.1156351 0.2931744 0.8266416 -2.3963667 17 O -2.0457416 0.4677703 0.0346127 0.3621817 -2.0241319 -1.1156351 -0.2931744 -0.8266416 -2.3963667 18 O -2.5008368 -0.8148446 -0.0000000 -0.9278569 -2.1555770 0.0000000 0.0000000 0.0000000 -1.2885200 19 O -1.4872800 0.3426796 -0.0000000 0.2296673 -3.1691338 0.0000000 0.0000000 0.0000000 -1.2885200 20 O -2.0457416 0.4677703 -0.0346127 0.3621817 -2.0241319 1.1156351 0.2931744 0.8266416 -2.3963667 21 O -2.3889141 -0.1640509 0.9834747 -0.2696396 -1.6809594 -0.5278421 0.5693054 -0.6672172 -2.3963667 22 O -2.0457416 0.4677703 0.0346127 0.3621817 -2.0241319 -1.1156351 -0.2931744 -0.8266416 -2.3963667 23 O -1.6701546 -0.1453364 0.9488620 -0.2509251 -2.3997189 0.5877931 0.8624798 0.1594243 -2.3963667 24 O -1.6701546 -0.1453364 -0.9488620 -0.2509251 -2.3997189 -0.5877931 -0.8624798 -0.1594243 -2.3963667 25 O -2.5008368 -0.8148446 -0.0000000 -0.9278569 -2.1555770 0.0000000 0.0000000 0.0000000 -1.2885200 26 O -2.3889141 -0.1640509 -0.9834747 -0.2696396 -1.6809594 0.5278421 -0.5693054 0.6672172 -2.3963667 27 O -1.6701546 -0.1453364 -0.9488620 -0.2509251 -2.3997189 -0.5877931 -0.8624798 -0.1594243 -2.3963667 28 O -2.3889141 -0.1640509 -0.9834747 -0.2696396 -1.6809594 0.5278421 -0.5693054 0.6672172 -2.3963667 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1256 Number of blocks in projector: 568 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: 656 Use submatrix version of eigh solver. (1) Block: 500 / 656 (2) Block: 250 / 500 (2) 237 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 487 eigenvectors found. (1) Block: 656 / 656 (1) 149 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 7 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 424 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 176 Use standard eigh solver. Tree of FC basis block matrices: - (1256, 1235), data: False |-- (176, 172), data: True |-- (424, 420), data: True |-- (656, 643), data: False |-- (656, 7), data: (656, 20) @ (20, 7) |-- (156, 149), data: True |-- (500, 487), data: False |-- (500, 13), data: (500, 26) @ (26, 13) |-- (250, 237), data: True |-- (250, 237), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 100 / 320 - Time: 0.292 Solver_block: 200 / 320 - Time: 0.285 Solver_block: 300 / 320 - Time: 0.281 Solver_block: 320 / 320 - Time: 0.090 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.972 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 14448/14448 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1256 Number of blocks in projector: 568 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: 656 Use submatrix version of eigh solver. (1) Block: 500 / 656 (2) Block: 250 / 500 (2) 237 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 487 eigenvectors found. (1) Block: 656 / 656 (1) 149 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 7 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 424 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 176 Use standard eigh solver. Tree of FC basis block matrices: - (1256, 1235), data: False |-- (176, 172), data: True |-- (424, 420), data: True |-- (656, 643), data: False |-- (656, 7), data: (656, 20) @ (20, 7) |-- (156, 149), data: True |-- (500, 487), data: False |-- (500, 13), data: (500, 26) @ (26, 13) |-- (250, 237), data: True |-- (250, 237), 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 14:22:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 14:22:47]------------------------- Compiled with OpenMP support (max 48 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 6.781601640612188 0.000000000000000 0.000000000000000 b -3.390800820306094 5.873039299116382 0.000000000000000 c 0.000000000000000 0.000000000000000 9.617570790000000 Atomic positions (fractional): 1 Si 0.71859991277789 0.93810159275302 0.75000000000000 28.085 2 Si 0.06189840724698 0.78049832002486 0.75000000000000 28.085 3 Si 0.28140008722211 0.06189840724698 0.25000000000000 28.085 4 Si 0.78049832002486 0.71859991277789 0.25000000000000 28.085 5 Si 0.21950167997514 0.28140008722211 0.75000000000000 28.085 6 Si 0.93810159275302 0.21950167997514 0.25000000000000 28.085 7 Bi 0.66666666666667 0.33333333333333 0.52821840547275 208.980 8 Bi 0.66666666666667 0.33333333333333 0.97178159452725 208.980 9 Bi 0.33333333333333 0.66666666666667 0.02821840547275 208.980 10 Bi 0.33333333333333 0.66666666666667 0.47178159452725 208.980 11 O 0.75048939866053 0.94634056713648 0.25000000000000 15.999 12 O 0.07025810331817 0.65400291527701 0.60863943148646 15.999 13 O 0.58374481195883 0.92974189668183 0.89136056851354 15.999 14 O 0.80414883152406 0.75048939866053 0.75000000000000 15.999 15 O 0.19585116847594 0.24951060133947 0.25000000000000 15.999 16 O 0.65400291527701 0.58374481195883 0.39136056851354 15.999 17 O 0.65400291527701 0.58374481195883 0.10863943148646 15.999 18 O 0.94634056713648 0.19585116847594 0.75000000000000 15.999 19 O 0.24951060133947 0.05365943286352 0.75000000000000 15.999 20 O 0.34599708472299 0.41625518804117 0.60863943148646 15.999 21 O 0.92974189668183 0.34599708472299 0.39136056851354 15.999 22 O 0.34599708472299 0.41625518804117 0.89136056851354 15.999 23 O 0.41625518804117 0.07025810331817 0.10863943148646 15.999 24 O 0.41625518804117 0.07025810331817 0.39136056851354 15.999 25 O 0.05365943286352 0.80414883152406 0.25000000000000 15.999 26 O 0.92974189668183 0.34599708472299 0.10863943148646 15.999 27 O 0.58374481195883 0.92974189668183 0.60863943148646 15.999 28 O 0.07025810331817 0.65400291527701 0.89136056851354 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.563203281224377 0.000000000000000 0.000000000000000 b -6.781601640612188 11.746078598232764 0.000000000000000 c 0.000000000000000 0.000000000000000 9.617570790000000 Atomic positions (fractional): 1 Si 0.35929995638894 0.46905079637651 0.75000000000000 28.085 > 1 2 Si 0.85929995638894 0.46905079637651 0.75000000000000 28.085 > 1 3 Si 0.35929995638894 0.96905079637651 0.75000000000000 28.085 > 1 4 Si 0.85929995638894 0.96905079637651 0.75000000000000 28.085 > 1 5 Si 0.03094920362349 0.39024916001243 0.75000000000000 28.085 > 5 6 Si 0.53094920362349 0.39024916001243 0.75000000000000 28.085 > 5 7 Si 0.03094920362349 0.89024916001243 0.75000000000000 28.085 > 5 8 Si 0.53094920362349 0.89024916001243 0.75000000000000 28.085 > 5 9 Si 0.14070004361106 0.03094920362349 0.25000000000000 28.085 > 9 10 Si 0.64070004361106 0.03094920362349 0.25000000000000 28.085 > 9 11 Si 0.14070004361106 0.53094920362349 0.25000000000000 28.085 > 9 12 Si 0.64070004361106 0.53094920362349 0.25000000000000 28.085 > 9 13 Si 0.39024916001243 0.35929995638894 0.25000000000000 28.085 > 13 14 Si 0.89024916001243 0.35929995638894 0.25000000000000 28.085 > 13 15 Si 0.39024916001243 0.85929995638894 0.25000000000000 28.085 > 13 16 Si 0.89024916001243 0.85929995638894 0.25000000000000 28.085 > 13 17 Si 0.10975083998757 0.14070004361106 0.75000000000000 28.085 > 17 18 Si 0.60975083998757 0.14070004361106 0.75000000000000 28.085 > 17 19 Si 0.10975083998757 0.64070004361106 0.75000000000000 28.085 > 17 20 Si 0.60975083998757 0.64070004361106 0.75000000000000 28.085 > 17 21 Si 0.46905079637651 0.10975083998757 0.25000000000000 28.085 > 21 22 Si 0.96905079637651 0.10975083998757 0.25000000000000 28.085 > 21 23 Si 0.46905079637651 0.60975083998757 0.25000000000000 28.085 > 21 24 Si 0.96905079637651 0.60975083998757 0.25000000000000 28.085 > 21 25 Bi 0.33333333333333 0.16666666666667 0.52821840547275 208.980 > 25 26 Bi 0.83333333333333 0.16666666666667 0.52821840547275 208.980 > 25 27 Bi 0.33333333333333 0.66666666666667 0.52821840547275 208.980 > 25 28 Bi 0.83333333333333 0.66666666666667 0.52821840547275 208.980 > 25 29 Bi 0.33333333333333 0.16666666666667 0.97178159452725 208.980 > 29 30 Bi 0.83333333333333 0.16666666666667 0.97178159452725 208.980 > 29 31 Bi 0.33333333333333 0.66666666666667 0.97178159452725 208.980 > 29 32 Bi 0.83333333333333 0.66666666666667 0.97178159452725 208.980 > 29 33 Bi 0.16666666666667 0.33333333333333 0.02821840547275 208.980 > 33 34 Bi 0.66666666666667 0.33333333333333 0.02821840547275 208.980 > 33 35 Bi 0.16666666666667 0.83333333333333 0.02821840547275 208.980 > 33 36 Bi 0.66666666666667 0.83333333333333 0.02821840547275 208.980 > 33 37 Bi 0.16666666666667 0.33333333333333 0.47178159452725 208.980 > 37 38 Bi 0.66666666666667 0.33333333333333 0.47178159452725 208.980 > 37 39 Bi 0.16666666666667 0.83333333333333 0.47178159452725 208.980 > 37 40 Bi 0.66666666666667 0.83333333333333 0.47178159452725 208.980 > 37 41 O 0.37524469933027 0.47317028356824 0.25000000000000 15.999 > 41 42 O 0.87524469933027 0.47317028356824 0.25000000000000 15.999 > 41 43 O 0.37524469933027 0.97317028356824 0.25000000000000 15.999 > 41 44 O 0.87524469933027 0.97317028356824 0.25000000000000 15.999 > 41 45 O 0.03512905165909 0.32700145763850 0.60863943148646 15.999 > 45 46 O 0.53512905165909 0.32700145763850 0.60863943148646 15.999 > 45 47 O 0.03512905165909 0.82700145763850 0.60863943148646 15.999 > 45 48 O 0.53512905165909 0.82700145763850 0.60863943148646 15.999 > 45 49 O 0.29187240597942 0.46487094834091 0.89136056851354 15.999 > 49 50 O 0.79187240597942 0.46487094834091 0.89136056851354 15.999 > 49 51 O 0.29187240597942 0.96487094834091 0.89136056851354 15.999 > 49 52 O 0.79187240597942 0.96487094834091 0.89136056851354 15.999 > 49 53 O 0.40207441576203 0.37524469933027 0.75000000000000 15.999 > 53 54 O 0.90207441576203 0.37524469933027 0.75000000000000 15.999 > 53 55 O 0.40207441576203 0.87524469933027 0.75000000000000 15.999 > 53 56 O 0.90207441576203 0.87524469933027 0.75000000000000 15.999 > 53 57 O 0.09792558423797 0.12475530066973 0.25000000000000 15.999 > 57 58 O 0.59792558423797 0.12475530066973 0.25000000000000 15.999 > 57 59 O 0.09792558423797 0.62475530066973 0.25000000000000 15.999 > 57 60 O 0.59792558423797 0.62475530066973 0.25000000000000 15.999 > 57 61 O 0.32700145763850 0.29187240597942 0.39136056851354 15.999 > 61 62 O 0.82700145763850 0.29187240597942 0.39136056851354 15.999 > 61 63 O 0.32700145763850 0.79187240597942 0.39136056851354 15.999 > 61 64 O 0.82700145763850 0.79187240597942 0.39136056851354 15.999 > 61 65 O 0.32700145763850 0.29187240597942 0.10863943148646 15.999 > 65 66 O 0.82700145763850 0.29187240597942 0.10863943148646 15.999 > 65 67 O 0.32700145763850 0.79187240597942 0.10863943148646 15.999 > 65 68 O 0.82700145763850 0.79187240597942 0.10863943148646 15.999 > 65 69 O 0.47317028356824 0.09792558423797 0.75000000000000 15.999 > 69 70 O 0.97317028356824 0.09792558423797 0.75000000000000 15.999 > 69 71 O 0.47317028356824 0.59792558423797 0.75000000000000 15.999 > 69 72 O 0.97317028356824 0.59792558423797 0.75000000000000 15.999 > 69 73 O 0.12475530066973 0.02682971643176 0.75000000000000 15.999 > 73 74 O 0.62475530066973 0.02682971643176 0.75000000000000 15.999 > 73 75 O 0.12475530066973 0.52682971643176 0.75000000000000 15.999 > 73 76 O 0.62475530066973 0.52682971643176 0.75000000000000 15.999 > 73 77 O 0.17299854236150 0.20812759402058 0.60863943148646 15.999 > 77 78 O 0.67299854236150 0.20812759402058 0.60863943148646 15.999 > 77 79 O 0.17299854236150 0.70812759402058 0.60863943148646 15.999 > 77 80 O 0.67299854236150 0.70812759402058 0.60863943148646 15.999 > 77 81 O 0.46487094834091 0.17299854236150 0.39136056851354 15.999 > 81 82 O 0.96487094834091 0.17299854236150 0.39136056851354 15.999 > 81 83 O 0.46487094834091 0.67299854236150 0.39136056851354 15.999 > 81 84 O 0.96487094834091 0.67299854236150 0.39136056851354 15.999 > 81 85 O 0.17299854236150 0.20812759402058 0.89136056851354 15.999 > 85 86 O 0.67299854236150 0.20812759402058 0.89136056851354 15.999 > 85 87 O 0.17299854236150 0.70812759402058 0.89136056851354 15.999 > 85 88 O 0.67299854236150 0.70812759402058 0.89136056851354 15.999 > 85 89 O 0.20812759402058 0.03512905165909 0.10863943148646 15.999 > 89 90 O 0.70812759402058 0.03512905165909 0.10863943148646 15.999 > 89 91 O 0.20812759402058 0.53512905165909 0.10863943148646 15.999 > 89 92 O 0.70812759402058 0.53512905165909 0.10863943148646 15.999 > 89 93 O 0.20812759402058 0.03512905165909 0.39136056851354 15.999 > 93 94 O 0.70812759402058 0.03512905165909 0.39136056851354 15.999 > 93 95 O 0.20812759402058 0.53512905165909 0.39136056851354 15.999 > 93 96 O 0.70812759402058 0.53512905165909 0.39136056851354 15.999 > 93 97 O 0.02682971643176 0.40207441576203 0.25000000000000 15.999 > 97 98 O 0.52682971643176 0.40207441576203 0.25000000000000 15.999 > 97 99 O 0.02682971643176 0.90207441576203 0.25000000000000 15.999 > 97 100 O 0.52682971643176 0.90207441576203 0.25000000000000 15.999 > 97 101 O 0.46487094834091 0.17299854236150 0.10863943148646 15.999 > 101 102 O 0.96487094834091 0.17299854236150 0.10863943148646 15.999 > 101 103 O 0.46487094834091 0.67299854236150 0.10863943148646 15.999 > 101 104 O 0.96487094834091 0.67299854236150 0.10863943148646 15.999 > 101 105 O 0.29187240597942 0.46487094834091 0.60863943148646 15.999 > 105 106 O 0.79187240597942 0.46487094834091 0.60863943148646 15.999 > 105 107 O 0.29187240597942 0.96487094834091 0.60863943148646 15.999 > 105 108 O 0.79187240597942 0.96487094834091 0.60863943148646 15.999 > 105 109 O 0.03512905165909 0.32700145763850 0.89136056851354 15.999 > 109 110 O 0.53512905165909 0.32700145763850 0.89136056851354 15.999 > 109 111 O 0.03512905165909 0.82700145763850 0.89136056851354 15.999 > 109 112 O 0.53512905165909 0.82700145763850 0.89136056851354 15.999 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7906479 -0.0000004 0.0000000 0.0000004 3.7906479 0.0000000 0.0000000 0.0000000 3.5618219 -------------------------- Born effective charges -------------------------- 1 Si 3.9606298 -0.1918220 -0.0000000 0.1985800 2.7292950 0.0000000 0.0000000 0.0000000 3.7166474 2 Si 3.0400549 -0.7300741 -0.0000000 -0.3396721 3.6498698 0.0000000 0.0000000 0.0000000 3.7166474 3 Si 3.9606298 -0.1918220 -0.0000000 0.1985800 2.7292950 0.0000000 0.0000000 0.0000000 3.7166474 4 Si 3.0342024 0.3362931 -0.0000000 0.7266951 3.6557223 0.0000000 0.0000000 0.0000000 3.7166474 5 Si 3.0342024 0.3362931 -0.0000000 0.7266951 3.6557223 0.0000000 0.0000000 0.0000000 3.7166474 6 Si 3.0400549 -0.7300741 -0.0000000 -0.3396721 3.6498698 0.0000000 0.0000000 0.0000000 3.7166474 7 Bi 4.5796770 0.0496593 -0.0000000 -0.0496593 4.5796770 0.0000000 0.0000000 0.0000000 3.5469089 8 Bi 4.5796770 0.0496593 -0.0000000 -0.0496593 4.5796770 0.0000000 0.0000000 0.0000000 3.5469089 9 Bi 4.5796770 0.0496593 -0.0000000 -0.0496593 4.5796770 0.0000000 0.0000000 0.0000000 3.5469089 10 Bi 4.5796770 0.0496593 -0.0000000 -0.0496593 4.5796770 0.0000000 0.0000000 0.0000000 3.5469089 11 O -1.4872800 0.3426796 -0.0000000 0.2296673 -3.1691338 0.0000000 0.0000000 0.0000000 -1.2885200 12 O -2.3889141 -0.1640509 0.9834747 -0.2696396 -1.6809594 -0.5278421 0.5693054 -0.6672172 -2.3963667 13 O -1.6701546 -0.1453364 0.9488620 -0.2509251 -2.3997189 0.5877931 0.8624798 0.1594243 -2.3963667 14 O -2.9965039 0.6416835 -0.0000000 0.5286711 -1.6599100 0.0000000 0.0000000 0.0000000 -1.2885200 15 O -2.9965039 0.6416835 -0.0000000 0.5286711 -1.6599100 0.0000000 0.0000000 0.0000000 -1.2885200 16 O -2.0457416 0.4677703 -0.0346127 0.3621817 -2.0241319 1.1156351 0.2931744 0.8266416 -2.3963667 17 O -2.0457416 0.4677703 0.0346127 0.3621817 -2.0241319 -1.1156351 -0.2931744 -0.8266416 -2.3963667 18 O -2.5008368 -0.8148446 -0.0000000 -0.9278569 -2.1555770 0.0000000 0.0000000 0.0000000 -1.2885200 19 O -1.4872800 0.3426796 -0.0000000 0.2296673 -3.1691338 0.0000000 0.0000000 0.0000000 -1.2885200 20 O -2.0457416 0.4677703 -0.0346127 0.3621817 -2.0241319 1.1156351 0.2931744 0.8266416 -2.3963667 21 O -2.3889141 -0.1640509 0.9834747 -0.2696396 -1.6809594 -0.5278421 0.5693054 -0.6672172 -2.3963667 22 O -2.0457416 0.4677703 0.0346127 0.3621817 -2.0241319 -1.1156351 -0.2931744 -0.8266416 -2.3963667 23 O -1.6701546 -0.1453364 0.9488620 -0.2509251 -2.3997189 0.5877931 0.8624798 0.1594243 -2.3963667 24 O -1.6701546 -0.1453364 -0.9488620 -0.2509251 -2.3997189 -0.5877931 -0.8624798 -0.1594243 -2.3963667 25 O -2.5008368 -0.8148446 -0.0000000 -0.9278569 -2.1555770 0.0000000 0.0000000 0.0000000 -1.2885200 26 O -2.3889141 -0.1640509 -0.9834747 -0.2696396 -1.6809594 0.5278421 -0.5693054 0.6672172 -2.3963667 27 O -1.6701546 -0.1453364 -0.9488620 -0.2509251 -2.3997189 -0.5877931 -0.8624798 -0.1594243 -2.3963667 28 O -2.3889141 -0.1640509 -0.9834747 -0.2696396 -1.6809594 0.5278421 -0.5693054 0.6672172 -2.3963667 ---------------------------------------------------------------------------- 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[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, 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[ 45, 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] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000155 (xxx) 0.00000155 (xxx) 0.00000155 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000205 (xy) 0.00000205 (xy) 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 14:23:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 14:23:01]------------------------- Compiled with OpenMP support (max 48 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 6.781601640612188 0.000000000000000 0.000000000000000 b -3.390800820306094 5.873039299116382 0.000000000000000 c 0.000000000000000 0.000000000000000 9.617570790000000 Atomic positions (fractional): 1 Si 0.71859991277789 0.93810159275302 0.75000000000000 28.085 2 Si 0.06189840724698 0.78049832002486 0.75000000000000 28.085 3 Si 0.28140008722211 0.06189840724698 0.25000000000000 28.085 4 Si 0.78049832002486 0.71859991277789 0.25000000000000 28.085 5 Si 0.21950167997514 0.28140008722211 0.75000000000000 28.085 6 Si 0.93810159275302 0.21950167997514 0.25000000000000 28.085 7 Bi 0.66666666666667 0.33333333333333 0.52821840547275 208.980 8 Bi 0.66666666666667 0.33333333333333 0.97178159452725 208.980 9 Bi 0.33333333333333 0.66666666666667 0.02821840547275 208.980 10 Bi 0.33333333333333 0.66666666666667 0.47178159452725 208.980 11 O 0.75048939866053 0.94634056713648 0.25000000000000 15.999 12 O 0.07025810331817 0.65400291527701 0.60863943148646 15.999 13 O 0.58374481195883 0.92974189668183 0.89136056851354 15.999 14 O 0.80414883152406 0.75048939866053 0.75000000000000 15.999 15 O 0.19585116847594 0.24951060133947 0.25000000000000 15.999 16 O 0.65400291527701 0.58374481195883 0.39136056851354 15.999 17 O 0.65400291527701 0.58374481195883 0.10863943148646 15.999 18 O 0.94634056713648 0.19585116847594 0.75000000000000 15.999 19 O 0.24951060133947 0.05365943286352 0.75000000000000 15.999 20 O 0.34599708472299 0.41625518804117 0.60863943148646 15.999 21 O 0.92974189668183 0.34599708472299 0.39136056851354 15.999 22 O 0.34599708472299 0.41625518804117 0.89136056851354 15.999 23 O 0.41625518804117 0.07025810331817 0.10863943148646 15.999 24 O 0.41625518804117 0.07025810331817 0.39136056851354 15.999 25 O 0.05365943286352 0.80414883152406 0.25000000000000 15.999 26 O 0.92974189668183 0.34599708472299 0.10863943148646 15.999 27 O 0.58374481195883 0.92974189668183 0.60863943148646 15.999 28 O 0.07025810331817 0.65400291527701 0.89136056851354 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.563203281224377 0.000000000000000 0.000000000000000 b -6.781601640612188 11.746078598232764 0.000000000000000 c 0.000000000000000 0.000000000000000 9.617570790000000 Atomic positions (fractional): 1 Si 0.35929995638894 0.46905079637651 0.75000000000000 28.085 > 1 2 Si 0.85929995638894 0.46905079637651 0.75000000000000 28.085 > 1 3 Si 0.35929995638894 0.96905079637651 0.75000000000000 28.085 > 1 4 Si 0.85929995638894 0.96905079637651 0.75000000000000 28.085 > 1 5 Si 0.03094920362349 0.39024916001243 0.75000000000000 28.085 > 5 6 Si 0.53094920362349 0.39024916001243 0.75000000000000 28.085 > 5 7 Si 0.03094920362349 0.89024916001243 0.75000000000000 28.085 > 5 8 Si 0.53094920362349 0.89024916001243 0.75000000000000 28.085 > 5 9 Si 0.14070004361106 0.03094920362349 0.25000000000000 28.085 > 9 10 Si 0.64070004361106 0.03094920362349 0.25000000000000 28.085 > 9 11 Si 0.14070004361106 0.53094920362349 0.25000000000000 28.085 > 9 12 Si 0.64070004361106 0.53094920362349 0.25000000000000 28.085 > 9 13 Si 0.39024916001243 0.35929995638894 0.25000000000000 28.085 > 13 14 Si 0.89024916001243 0.35929995638894 0.25000000000000 28.085 > 13 15 Si 0.39024916001243 0.85929995638894 0.25000000000000 28.085 > 13 16 Si 0.89024916001243 0.85929995638894 0.25000000000000 28.085 > 13 17 Si 0.10975083998757 0.14070004361106 0.75000000000000 28.085 > 17 18 Si 0.60975083998757 0.14070004361106 0.75000000000000 28.085 > 17 19 Si 0.10975083998757 0.64070004361106 0.75000000000000 28.085 > 17 20 Si 0.60975083998757 0.64070004361106 0.75000000000000 28.085 > 17 21 Si 0.46905079637651 0.10975083998757 0.25000000000000 28.085 > 21 22 Si 0.96905079637651 0.10975083998757 0.25000000000000 28.085 > 21 23 Si 0.46905079637651 0.60975083998757 0.25000000000000 28.085 > 21 24 Si 0.96905079637651 0.60975083998757 0.25000000000000 28.085 > 21 25 Bi 0.33333333333333 0.16666666666667 0.52821840547275 208.980 > 25 26 Bi 0.83333333333333 0.16666666666667 0.52821840547275 208.980 > 25 27 Bi 0.33333333333333 0.66666666666667 0.52821840547275 208.980 > 25 28 Bi 0.83333333333333 0.66666666666667 0.52821840547275 208.980 > 25 29 Bi 0.33333333333333 0.16666666666667 0.97178159452725 208.980 > 29 30 Bi 0.83333333333333 0.16666666666667 0.97178159452725 208.980 > 29 31 Bi 0.33333333333333 0.66666666666667 0.97178159452725 208.980 > 29 32 Bi 0.83333333333333 0.66666666666667 0.97178159452725 208.980 > 29 33 Bi 0.16666666666667 0.33333333333333 0.02821840547275 208.980 > 33 34 Bi 0.66666666666667 0.33333333333333 0.02821840547275 208.980 > 33 35 Bi 0.16666666666667 0.83333333333333 0.02821840547275 208.980 > 33 36 Bi 0.66666666666667 0.83333333333333 0.02821840547275 208.980 > 33 37 Bi 0.16666666666667 0.33333333333333 0.47178159452725 208.980 > 37 38 Bi 0.66666666666667 0.33333333333333 0.47178159452725 208.980 > 37 39 Bi 0.16666666666667 0.83333333333333 0.47178159452725 208.980 > 37 40 Bi 0.66666666666667 0.83333333333333 0.47178159452725 208.980 > 37 41 O 0.37524469933027 0.47317028356824 0.25000000000000 15.999 > 41 42 O 0.87524469933027 0.47317028356824 0.25000000000000 15.999 > 41 43 O 0.37524469933027 0.97317028356824 0.25000000000000 15.999 > 41 44 O 0.87524469933027 0.97317028356824 0.25000000000000 15.999 > 41 45 O 0.03512905165909 0.32700145763850 0.60863943148646 15.999 > 45 46 O 0.53512905165909 0.32700145763850 0.60863943148646 15.999 > 45 47 O 0.03512905165909 0.82700145763850 0.60863943148646 15.999 > 45 48 O 0.53512905165909 0.82700145763850 0.60863943148646 15.999 > 45 49 O 0.29187240597942 0.46487094834091 0.89136056851354 15.999 > 49 50 O 0.79187240597942 0.46487094834091 0.89136056851354 15.999 > 49 51 O 0.29187240597942 0.96487094834091 0.89136056851354 15.999 > 49 52 O 0.79187240597942 0.96487094834091 0.89136056851354 15.999 > 49 53 O 0.40207441576203 0.37524469933027 0.75000000000000 15.999 > 53 54 O 0.90207441576203 0.37524469933027 0.75000000000000 15.999 > 53 55 O 0.40207441576203 0.87524469933027 0.75000000000000 15.999 > 53 56 O 0.90207441576203 0.87524469933027 0.75000000000000 15.999 > 53 57 O 0.09792558423797 0.12475530066973 0.25000000000000 15.999 > 57 58 O 0.59792558423797 0.12475530066973 0.25000000000000 15.999 > 57 59 O 0.09792558423797 0.62475530066973 0.25000000000000 15.999 > 57 60 O 0.59792558423797 0.62475530066973 0.25000000000000 15.999 > 57 61 O 0.32700145763850 0.29187240597942 0.39136056851354 15.999 > 61 62 O 0.82700145763850 0.29187240597942 0.39136056851354 15.999 > 61 63 O 0.32700145763850 0.79187240597942 0.39136056851354 15.999 > 61 64 O 0.82700145763850 0.79187240597942 0.39136056851354 15.999 > 61 65 O 0.32700145763850 0.29187240597942 0.10863943148646 15.999 > 65 66 O 0.82700145763850 0.29187240597942 0.10863943148646 15.999 > 65 67 O 0.32700145763850 0.79187240597942 0.10863943148646 15.999 > 65 68 O 0.82700145763850 0.79187240597942 0.10863943148646 15.999 > 65 69 O 0.47317028356824 0.09792558423797 0.75000000000000 15.999 > 69 70 O 0.97317028356824 0.09792558423797 0.75000000000000 15.999 > 69 71 O 0.47317028356824 0.59792558423797 0.75000000000000 15.999 > 69 72 O 0.97317028356824 0.59792558423797 0.75000000000000 15.999 > 69 73 O 0.12475530066973 0.02682971643176 0.75000000000000 15.999 > 73 74 O 0.62475530066973 0.02682971643176 0.75000000000000 15.999 > 73 75 O 0.12475530066973 0.52682971643176 0.75000000000000 15.999 > 73 76 O 0.62475530066973 0.52682971643176 0.75000000000000 15.999 > 73 77 O 0.17299854236150 0.20812759402058 0.60863943148646 15.999 > 77 78 O 0.67299854236150 0.20812759402058 0.60863943148646 15.999 > 77 79 O 0.17299854236150 0.70812759402058 0.60863943148646 15.999 > 77 80 O 0.67299854236150 0.70812759402058 0.60863943148646 15.999 > 77 81 O 0.46487094834091 0.17299854236150 0.39136056851354 15.999 > 81 82 O 0.96487094834091 0.17299854236150 0.39136056851354 15.999 > 81 83 O 0.46487094834091 0.67299854236150 0.39136056851354 15.999 > 81 84 O 0.96487094834091 0.67299854236150 0.39136056851354 15.999 > 81 85 O 0.17299854236150 0.20812759402058 0.89136056851354 15.999 > 85 86 O 0.67299854236150 0.20812759402058 0.89136056851354 15.999 > 85 87 O 0.17299854236150 0.70812759402058 0.89136056851354 15.999 > 85 88 O 0.67299854236150 0.70812759402058 0.89136056851354 15.999 > 85 89 O 0.20812759402058 0.03512905165909 0.10863943148646 15.999 > 89 90 O 0.70812759402058 0.03512905165909 0.10863943148646 15.999 > 89 91 O 0.20812759402058 0.53512905165909 0.10863943148646 15.999 > 89 92 O 0.70812759402058 0.53512905165909 0.10863943148646 15.999 > 89 93 O 0.20812759402058 0.03512905165909 0.39136056851354 15.999 > 93 94 O 0.70812759402058 0.03512905165909 0.39136056851354 15.999 > 93 95 O 0.20812759402058 0.53512905165909 0.39136056851354 15.999 > 93 96 O 0.70812759402058 0.53512905165909 0.39136056851354 15.999 > 93 97 O 0.02682971643176 0.40207441576203 0.25000000000000 15.999 > 97 98 O 0.52682971643176 0.40207441576203 0.25000000000000 15.999 > 97 99 O 0.02682971643176 0.90207441576203 0.25000000000000 15.999 > 97 100 O 0.52682971643176 0.90207441576203 0.25000000000000 15.999 > 97 101 O 0.46487094834091 0.17299854236150 0.10863943148646 15.999 > 101 102 O 0.96487094834091 0.17299854236150 0.10863943148646 15.999 > 101 103 O 0.46487094834091 0.67299854236150 0.10863943148646 15.999 > 101 104 O 0.96487094834091 0.67299854236150 0.10863943148646 15.999 > 101 105 O 0.29187240597942 0.46487094834091 0.60863943148646 15.999 > 105 106 O 0.79187240597942 0.46487094834091 0.60863943148646 15.999 > 105 107 O 0.29187240597942 0.96487094834091 0.60863943148646 15.999 > 105 108 O 0.79187240597942 0.96487094834091 0.60863943148646 15.999 > 105 109 O 0.03512905165909 0.32700145763850 0.89136056851354 15.999 > 109 110 O 0.53512905165909 0.32700145763850 0.89136056851354 15.999 > 109 111 O 0.03512905165909 0.82700145763850 0.89136056851354 15.999 > 109 112 O 0.53512905165909 0.82700145763850 0.89136056851354 15.999 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.7906479 -0.0000004 0.0000000 0.0000004 3.7906479 0.0000000 0.0000000 0.0000000 3.5618219 -------------------------- Born effective charges -------------------------- 1 Si 3.9606298 -0.1918220 -0.0000000 0.1985800 2.7292950 0.0000000 0.0000000 0.0000000 3.7166474 2 Si 3.0400549 -0.7300741 -0.0000000 -0.3396721 3.6498698 0.0000000 0.0000000 0.0000000 3.7166474 3 Si 3.9606298 -0.1918220 -0.0000000 0.1985800 2.7292950 0.0000000 0.0000000 0.0000000 3.7166474 4 Si 3.0342024 0.3362931 -0.0000000 0.7266951 3.6557223 0.0000000 0.0000000 0.0000000 3.7166474 5 Si 3.0342024 0.3362931 -0.0000000 0.7266951 3.6557223 0.0000000 0.0000000 0.0000000 3.7166474 6 Si 3.0400549 -0.7300741 -0.0000000 -0.3396721 3.6498698 0.0000000 0.0000000 0.0000000 3.7166474 7 Bi 4.5796770 0.0496593 -0.0000000 -0.0496593 4.5796770 0.0000000 0.0000000 0.0000000 3.5469089 8 Bi 4.5796770 0.0496593 -0.0000000 -0.0496593 4.5796770 0.0000000 0.0000000 0.0000000 3.5469089 9 Bi 4.5796770 0.0496593 -0.0000000 -0.0496593 4.5796770 0.0000000 0.0000000 0.0000000 3.5469089 10 Bi 4.5796770 0.0496593 -0.0000000 -0.0496593 4.5796770 0.0000000 0.0000000 0.0000000 3.5469089 11 O -1.4872800 0.3426796 -0.0000000 0.2296673 -3.1691338 0.0000000 0.0000000 0.0000000 -1.2885200 12 O -2.3889141 -0.1640509 0.9834747 -0.2696396 -1.6809594 -0.5278421 0.5693054 -0.6672172 -2.3963667 13 O -1.6701546 -0.1453364 0.9488620 -0.2509251 -2.3997189 0.5877931 0.8624798 0.1594243 -2.3963667 14 O -2.9965039 0.6416835 -0.0000000 0.5286711 -1.6599100 0.0000000 0.0000000 0.0000000 -1.2885200 15 O -2.9965039 0.6416835 -0.0000000 0.5286711 -1.6599100 0.0000000 0.0000000 0.0000000 -1.2885200 16 O -2.0457416 0.4677703 -0.0346127 0.3621817 -2.0241319 1.1156351 0.2931744 0.8266416 -2.3963667 17 O -2.0457416 0.4677703 0.0346127 0.3621817 -2.0241319 -1.1156351 -0.2931744 -0.8266416 -2.3963667 18 O -2.5008368 -0.8148446 -0.0000000 -0.9278569 -2.1555770 0.0000000 0.0000000 0.0000000 -1.2885200 19 O -1.4872800 0.3426796 -0.0000000 0.2296673 -3.1691338 0.0000000 0.0000000 0.0000000 -1.2885200 20 O -2.0457416 0.4677703 -0.0346127 0.3621817 -2.0241319 1.1156351 0.2931744 0.8266416 -2.3963667 21 O -2.3889141 -0.1640509 0.9834747 -0.2696396 -1.6809594 -0.5278421 0.5693054 -0.6672172 -2.3963667 22 O -2.0457416 0.4677703 0.0346127 0.3621817 -2.0241319 -1.1156351 -0.2931744 -0.8266416 -2.3963667 23 O -1.6701546 -0.1453364 0.9488620 -0.2509251 -2.3997189 0.5877931 0.8624798 0.1594243 -2.3963667 24 O -1.6701546 -0.1453364 -0.9488620 -0.2509251 -2.3997189 -0.5877931 -0.8624798 -0.1594243 -2.3963667 25 O -2.5008368 -0.8148446 -0.0000000 -0.9278569 -2.1555770 0.0000000 0.0000000 0.0000000 -1.2885200 26 O -2.3889141 -0.1640509 -0.9834747 -0.2696396 -1.6809594 0.5278421 -0.5693054 0.6672172 -2.3963667 27 O -1.6701546 -0.1453364 -0.9488620 -0.2509251 -2.3997189 -0.5877931 -0.8624798 -0.1594243 -2.3963667 28 O -2.3889141 -0.1640509 -0.9834747 -0.2696396 -1.6809594 0.5278421 -0.5693054 0.6672172 -2.3963667 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000155 (xxx) 0.00000155 (xxx) 0.00000155 (xxx) 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 ... [ 9 9 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: 0.57, Number of G-points: 299, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/45) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 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 1.858 ( 0.000 0.000 0.000) 0.000 1.858 ( 0.000 0.000 0.000) 0.000 2.194 ( 0.000 0.000 0.000) 0.000 2.792 ( 0.000 0.000 0.000) 0.000 2.792 ( 0.000 0.000 0.000) 0.000 2.944 ( 0.000 0.000 0.000) 0.000 2.944 ( 0.000 0.000 0.000) 0.000 3.124 ( 0.000 0.000 0.000) 0.000 3.399 ( 0.000 0.000 0.000) 0.000 3.399 ( 0.000 0.000 0.000) 0.000 3.876 ( 0.000 0.000 0.000) 0.000 3.876 ( 0.000 0.000 0.000) 0.000 4.045 ( 0.000 0.000 0.000) 0.000 4.103 ( 0.000 0.000 0.000) 0.000 4.399 ( 0.000 0.000 0.000) 0.000 4.399 ( 0.000 0.000 0.000) 0.000 4.747 ( 0.000 0.000 0.000) 0.000 4.986 ( 0.000 0.000 0.000) 0.000 4.986 ( 0.000 0.000 0.000) 0.000 5.473 ( 0.000 0.000 0.000) 0.000 5.473 ( 0.000 0.000 0.000) 0.000 5.838 ( 0.000 0.000 0.000) 0.000 5.838 ( 0.000 0.000 0.000) 0.000 6.069 ( 0.000 0.000 0.000) 0.000 6.210 ( 0.000 0.000 0.000) 0.000 6.883 ( 0.000 0.000 0.000) 0.000 7.390 ( 0.000 0.000 0.000) 0.000 7.908 ( 0.000 0.000 0.000) 0.000 7.908 ( 0.000 0.000 0.000) 0.000 8.140 ( 0.000 0.000 0.000) 0.000 8.165 ( 0.000 0.000 0.000) 0.000 8.165 ( 0.000 0.000 0.000) 0.000 8.675 ( 0.000 0.000 0.000) 0.000 9.924 ( 0.000 0.000 0.000) 0.000 9.924 ( 0.000 0.000 0.000) 0.000 10.218 ( 0.000 0.000 0.000) 0.000 10.459 ( 0.000 0.000 0.000) 0.000 10.459 ( 0.000 0.000 0.000) 0.000 10.834 ( 0.000 0.000 0.000) 0.000 10.834 ( 0.000 0.000 0.000) 0.000 10.919 ( 0.000 0.000 0.000) 0.000 10.919 ( 0.000 0.000 0.000) 0.000 11.830 ( 0.000 0.000 0.000) 0.000 11.931 ( 0.000 0.000 0.000) 0.000 11.931 ( 0.000 0.000 0.000) 0.000 12.398 ( 0.000 0.000 0.000) 0.000 12.398 ( 0.000 0.000 0.000) 0.000 13.639 ( 0.000 0.000 0.000) 0.000 13.639 ( 0.000 0.000 0.000) 0.000 13.653 ( 0.000 0.000 0.000) 0.000 13.891 ( 0.000 0.000 0.000) 0.000 13.891 ( 0.000 0.000 0.000) 0.000 14.596 ( 0.000 0.000 0.000) 0.000 15.310 ( 0.000 0.000 0.000) 0.000 15.658 ( 0.000 0.000 0.000) 0.000 15.839 ( 0.000 0.000 0.000) 0.000 16.071 ( 0.000 0.000 0.000) 0.000 18.198 ( 0.000 0.000 0.000) 0.000 18.340 ( 0.000 0.000 0.000) 0.000 21.637 ( 0.000 0.000 0.000) 0.000 21.637 ( 0.000 0.000 0.000) 0.000 21.885 ( 0.000 0.000 0.000) 0.000 21.885 ( 0.000 0.000 0.000) 0.000 26.676 ( 0.000 0.000 0.000) 0.000 26.676 ( 0.000 0.000 0.000) 0.000 27.033 ( 0.000 0.000 0.000) 0.000 27.033 ( 0.000 0.000 0.000) 0.000 27.675 ( 0.000 0.000 0.000) 0.000 27.675 ( 0.000 0.000 0.000) 0.000 27.882 ( 0.000 0.000 0.000) 0.000 27.992 ( 0.000 0.000 0.000) 0.000 27.992 ( 0.000 0.000 0.000) 0.000 28.465 ( 0.000 0.000 0.000) 0.000 28.545 ( 0.000 0.000 0.000) 0.000 29.755 ( 0.000 0.000 0.000) 0.000 29.927 ( 0.000 0.000 0.000) 0.000 30.127 ( 0.000 0.000 0.000) 0.000 30.127 ( 0.000 0.000 0.000) 0.000 30.203 ( 0.000 0.000 0.000) 0.000 30.203 ( 0.000 0.000 0.000) 0.000 31.544 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/45) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.467 ( 20.587 11.911 0.000) 23.784 0.550 ( 24.563 14.481 0.000) 28.514 0.890 ( 39.249 22.480 0.000) 45.231 1.812 ( -3.994 -2.298 0.000) 4.608 1.849 ( -1.013 -0.556 0.000) 1.155 2.161 ( -3.062 -1.773 0.000) 3.539 2.752 ( -3.732 -2.003 0.000) 4.235 2.793 ( 0.182 -0.075 0.000) 0.197 2.886 ( -5.617 -1.312 0.000) 5.768 2.922 ( -1.099 -2.855 0.000) 3.059 3.178 ( 4.789 2.789 0.000) 5.542 3.353 ( -3.807 -2.152 0.000) 4.374 3.407 ( 0.717 0.415 0.000) 0.828 3.847 ( -2.472 -1.243 0.000) 2.767 3.908 ( 2.705 1.391 0.000) 3.041 3.955 ( -12.595 -6.877 0.000) 14.351 4.150 ( 8.914 5.089 0.000) 10.264 4.458 ( 5.224 3.530 0.000) 6.305 4.755 ( 0.707 0.421 0.000) 0.823 4.979 ( 0.541 -2.710 0.000) 2.763 5.038 ( 2.615 3.826 0.000) 4.635 5.430 ( -3.136 -1.189 0.000) 3.354 5.485 ( 1.485 0.224 0.000) 1.502 5.750 ( -5.878 -3.419 0.000) 6.800 5.839 ( -1.241 -0.595 0.000) 1.376 5.851 ( 1.078 0.514 0.000) 1.194 6.173 ( 6.486 3.838 0.000) 7.536 6.228 ( 1.183 0.661 0.000) 1.355 6.746 ( -10.552 -6.028 0.000) 12.153 7.213 ( -14.494 -8.626 0.000) 16.867 7.793 ( -9.334 -6.057 0.000) 11.127 7.893 ( -2.642 0.519 0.000) 2.693 8.081 ( -12.775 -8.639 0.000) 15.421 8.127 ( -3.772 -0.851 0.000) 3.867 8.192 ( 2.803 0.430 0.000) 2.836 8.836 ( 9.589 5.484 0.000) 11.046 9.927 ( 0.416 0.065 0.000) 0.421 10.107 ( 14.357 8.452 0.000) 16.660 10.279 ( 5.316 3.079 0.000) 6.144 10.490 ( 1.882 3.725 0.000) 4.173 10.678 ( -3.490 -2.030 0.000) 4.037 10.899 ( -1.725 -1.134 0.000) 2.064 10.906 ( 11.301 -8.539 0.000) 14.164 10.911 ( -0.739 -0.300 0.000) 0.798 11.018 ( 8.620 18.002 0.000) 19.959 11.708 ( -10.727 -6.192 0.000) 12.386 11.920 ( 1.664 -3.053 0.000) 3.477 12.398 ( -4.417 8.375 0.000) 9.468 12.573 ( 17.508 2.809 0.000) 17.732 13.433 ( -3.983 -2.422 0.000) 4.661 13.534 ( -6.474 -5.411 0.000) 8.437 13.608 ( -1.107 1.689 0.000) 2.020 13.741 ( 5.012 2.867 0.000) 5.774 13.952 ( 4.313 0.567 0.000) 4.351 14.037 ( 9.873 6.964 0.000) 12.082 14.520 ( -6.935 -4.021 0.000) 8.016 15.330 ( 1.712 0.991 0.000) 1.978 15.593 ( -5.879 -3.396 0.000) 6.789 15.824 ( -1.270 -0.734 0.000) 1.467 16.033 ( -3.398 -1.959 0.000) 3.922 18.196 ( -0.133 -0.087 0.000) 0.159 18.318 ( -1.704 -0.973 0.000) 1.962 21.640 ( 0.062 0.147 0.000) 0.159 21.842 ( -3.839 -2.184 0.000) 4.417 21.863 ( -1.792 -1.141 0.000) 2.124 22.473 ( -2.220 -1.348 0.000) 2.597 26.669 ( -0.512 -0.134 0.000) 0.529 26.989 ( -3.583 -2.600 0.000) 4.427 27.077 ( 3.594 2.475 0.000) 4.363 27.660 ( -1.764 -0.978 0.000) 2.017 27.671 ( -0.156 -0.228 0.000) 0.276 27.673 ( -1.580 -0.907 0.000) 1.822 27.762 ( -4.797 -2.585 0.000) 5.450 28.010 ( 1.516 0.721 0.000) 1.678 28.182 ( 11.361 6.627 0.000) 13.152 28.469 ( 0.215 0.115 0.000) 0.243 28.533 ( -1.102 -0.633 0.000) 1.271 29.757 ( 0.158 0.096 0.000) 0.185 29.865 ( -3.701 -2.282 0.000) 4.348 30.164 ( 2.900 2.410 0.000) 3.771 30.193 ( 2.393 1.855 0.000) 3.028 30.250 ( 5.807 2.287 0.000) 6.241 31.378 ( -14.620 -8.440 0.000) 16.881 32.012 ( -3.092 -1.789 0.000) 3.572 ======================= Grid point 2 (3/45) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( 17.789 10.550 0.000) 20.682 1.063 ( 21.387 13.361 0.000) 25.217 1.672 ( 31.538 17.587 0.000) 36.111 1.703 ( -5.482 -2.809 0.000) 6.160 1.798 ( -4.160 -1.840 0.000) 4.549 2.072 ( -4.305 -2.737 0.000) 5.101 2.631 ( -7.805 -3.918 0.000) 8.733 2.780 ( -4.569 -0.174 0.000) 4.573 2.800 ( 1.076 -0.553 0.000) 1.210 2.857 ( -2.212 -4.880 0.000) 5.358 3.252 ( -5.342 -2.572 0.000) 5.929 3.322 ( 7.609 4.769 0.000) 8.981 3.426 ( 0.572 0.730 0.000) 0.927 3.629 ( -16.169 -8.622 0.000) 18.324 3.794 ( -2.121 -0.506 0.000) 2.180 3.973 ( 3.289 1.065 0.000) 3.457 4.388 ( 12.125 6.369 0.000) 13.696 4.615 ( 6.477 7.029 0.000) 9.558 4.773 ( 0.758 0.521 0.000) 0.920 4.951 ( 1.098 -5.477 0.000) 5.586 5.100 ( 0.116 3.177 0.000) 3.179 5.404 ( 0.030 2.538 0.000) 2.538 5.528 ( 4.107 -1.049 0.000) 4.239 5.617 ( -6.538 -2.498 0.000) 6.999 5.803 ( -2.441 -0.724 0.000) 2.546 5.878 ( 2.344 -1.171 0.000) 2.620 6.232 ( -4.090 -1.555 0.000) 4.376 6.233 ( -0.825 -1.600 0.000) 1.800 6.580 ( -1.282 0.800 0.000) 1.511 6.838 ( -17.619 -10.541 0.000) 20.531 7.530 ( -13.864 -7.060 0.000) 15.558 7.741 ( -13.195 -6.946 0.000) 14.911 7.872 ( -3.087 -2.389 0.000) 3.903 8.045 ( -5.354 -0.722 0.000) 5.403 8.250 ( 3.615 -0.471 0.000) 3.646 9.009 ( 6.165 3.032 0.000) 6.870 9.942 ( 1.467 -0.315 0.000) 1.500 10.365 ( 6.096 3.230 0.000) 6.899 10.473 ( 10.592 7.866 0.000) 13.193 10.513 ( -6.320 7.486 0.000) 9.797 10.719 ( 9.675 0.160 0.000) 9.677 10.858 ( -0.750 -1.656 0.000) 1.818 10.903 ( 0.561 1.112 0.000) 1.246 11.026 ( 14.706 -10.089 0.000) 17.834 11.390 ( 12.377 21.798 0.000) 25.067 11.396 ( -16.645 -9.653 0.000) 19.241 11.942 ( 5.900 -5.986 0.000) 8.405 12.430 ( -3.358 12.479 0.000) 12.923 12.948 ( 19.897 6.938 0.000) 21.072 13.369 ( -0.501 -1.955 0.000) 2.018 13.386 ( -4.590 -5.178 0.000) 6.919 13.688 ( 4.467 9.473 0.000) 10.474 13.807 ( 0.336 0.149 0.000) 0.367 13.998 ( 3.667 -4.643 0.000) 5.917 14.275 ( 9.628 7.863 0.000) 12.431 14.299 ( -12.906 -7.659 0.000) 15.008 15.374 ( -0.043 0.673 0.000) 0.674 15.412 ( -8.390 -5.493 0.000) 10.029 15.788 ( -1.810 -1.083 0.000) 2.109 15.928 ( -5.988 -3.390 0.000) 6.881 18.195 ( 0.225 -0.144 0.000) 0.267 18.281 ( -1.487 -0.586 0.000) 1.598 21.632 ( -1.366 -0.353 0.000) 1.411 21.729 ( -5.766 -3.793 0.000) 6.901 21.819 ( -1.980 -0.743 0.000) 2.115 22.408 ( -3.208 -2.387 0.000) 3.999 26.665 ( -0.261 0.892 0.000) 0.929 26.885 ( -4.753 -3.799 0.000) 6.084 27.185 ( 5.904 3.446 0.000) 6.836 27.607 ( -1.952 -1.481 0.000) 2.451 27.636 ( -1.585 -0.779 0.000) 1.766 27.672 ( 0.629 -0.479 0.000) 0.790 27.714 ( -1.294 1.043 0.000) 1.662 28.044 ( 1.746 0.166 0.000) 1.754 28.441 ( 11.929 7.125 0.000) 13.895 28.467 ( -0.326 -0.544 0.000) 0.634 28.501 ( -1.855 -0.695 0.000) 1.981 29.761 ( 0.055 0.215 0.000) 0.222 29.796 ( -2.271 -1.795 0.000) 2.895 30.227 ( -0.882 5.233 0.000) 5.307 30.263 ( 6.888 -0.365 0.000) 6.898 30.378 ( 5.605 2.117 0.000) 5.992 30.948 ( -23.460 -13.535 0.000) 27.084 31.920 ( -5.046 -2.924 0.000) 5.832 ======================= Grid point 3 (4/45) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.247 ( 14.561 9.078 0.000) 17.159 1.482 ( 15.215 10.455 0.000) 18.461 1.605 ( -3.747 -1.363 0.000) 3.988 1.711 ( -3.540 0.782 0.000) 3.626 1.981 ( -3.482 -3.389 0.000) 4.859 2.180 ( 14.377 6.354 0.000) 15.719 2.415 ( -12.116 -6.903 0.000) 13.945 2.765 ( -4.296 -2.231 0.000) 4.841 2.815 ( 7.228 4.558 0.000) 8.545 2.817 ( 1.772 -1.052 0.000) 2.060 3.146 ( -4.783 -1.291 0.000) 4.954 3.302 ( -10.688 -5.475 0.000) 12.009 3.429 ( -0.982 0.566 0.000) 1.133 3.508 ( 6.791 2.993 0.000) 7.422 3.783 ( 0.333 0.879 0.000) 0.940 4.026 ( 2.393 0.033 0.000) 2.394 4.642 ( 11.497 6.174 0.000) 13.050 4.721 ( -0.773 1.829 0.000) 1.986 4.786 ( 0.840 -0.672 0.000) 1.076 4.962 ( 5.259 -0.735 0.000) 5.310 5.084 ( -4.650 1.368 0.000) 4.847 5.392 ( -5.972 -2.856 0.000) 6.620 5.560 ( -0.065 5.909 0.000) 5.910 5.587 ( 3.986 -1.424 0.000) 4.233 5.744 ( -4.168 -0.336 0.000) 4.182 5.883 ( 2.906 -7.680 0.000) 8.211 6.126 ( -3.596 2.061 0.000) 4.145 6.163 ( -0.437 -9.401 0.000) 9.411 6.515 ( -12.677 -2.779 0.000) 12.978 6.668 ( 4.057 5.724 0.000) 7.016 7.249 ( -11.997 -5.231 0.000) 13.088 7.485 ( -9.313 -6.132 0.000) 11.151 7.816 ( -2.315 -0.806 0.000) 2.452 7.948 ( -4.680 -1.562 0.000) 4.934 8.295 ( 2.347 -0.470 0.000) 2.394 9.099 ( 2.985 0.779 0.000) 3.085 9.963 ( 1.876 -1.490 0.000) 2.396 10.416 ( -0.536 -1.282 0.000) 1.390 10.506 ( -2.873 8.099 0.000) 8.593 10.604 ( -0.559 4.683 0.000) 4.717 10.847 ( 1.125 -1.933 0.000) 2.237 10.859 ( 5.201 0.016 0.000) 5.201 10.946 ( -5.927 -1.647 0.000) 6.152 11.094 ( -2.246 -2.436 0.000) 3.313 11.229 ( 19.605 -6.890 0.000) 20.780 11.762 ( 9.675 9.320 0.000) 13.434 12.032 ( 7.319 10.233 0.000) 12.581 12.516 ( 1.343 7.259 0.000) 7.382 13.190 ( 0.082 3.935 0.000) 3.936 13.299 ( -1.435 -2.720 0.000) 3.075 13.478 ( 15.692 0.816 0.000) 15.713 13.733 ( -8.193 -3.668 0.000) 8.976 13.875 ( -1.011 13.685 0.000) 13.722 13.988 ( -13.142 -8.440 0.000) 15.619 14.041 ( 13.863 -6.693 0.000) 15.394 14.479 ( 6.859 5.765 0.000) 8.960 15.118 ( -15.251 -8.009 0.000) 17.226 15.436 ( 2.218 0.918 0.000) 2.400 15.749 ( -1.662 -1.461 0.000) 2.213 15.791 ( -6.081 -2.906 0.000) 6.739 18.201 ( 0.907 -0.562 0.000) 1.067 18.265 ( -0.606 0.723 0.000) 0.944 21.560 ( -5.375 -2.877 0.000) 6.097 21.630 ( -1.900 -2.128 0.000) 2.853 21.793 ( -1.442 0.949 0.000) 1.726 22.335 ( -2.450 -2.663 0.000) 3.619 26.674 ( -0.771 2.209 0.000) 2.340 26.782 ( -2.933 -3.793 0.000) 4.795 27.325 ( 7.107 3.011 0.000) 7.719 27.588 ( 0.494 -0.068 0.000) 0.499 27.609 ( -1.429 -0.044 0.000) 1.430 27.670 ( 0.070 -1.683 0.000) 1.684 27.726 ( 0.107 3.396 0.000) 3.398 28.064 ( 1.080 -0.963 0.000) 1.447 28.445 ( -0.569 -2.288 0.000) 2.357 28.465 ( -2.416 0.658 0.000) 2.504 28.700 ( 11.403 6.872 0.000) 13.314 29.751 ( -1.578 -0.208 0.000) 1.592 29.766 ( 0.232 -0.773 0.000) 0.807 30.259 ( -0.047 3.413 0.000) 3.414 30.373 ( 5.675 0.536 0.000) 5.700 30.417 ( -23.542 -13.552 0.000) 27.164 30.454 ( 2.104 0.636 0.000) 2.198 31.808 ( -4.829 -2.782 0.000) 5.573 ======================= Grid point 4 (5/45) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.518 ( 9.056 -0.874 0.000) 9.098 1.561 ( -1.203 7.331 0.000) 7.429 1.715 ( -1.336 1.512 0.000) 2.017 1.734 ( 5.907 4.596 0.000) 7.484 1.924 ( 2.515 -0.247 0.000) 2.527 2.130 ( -12.485 -8.006 0.000) 14.831 2.319 ( 2.992 -0.731 0.000) 3.080 2.689 ( -2.094 -1.248 0.000) 2.438 2.832 ( 0.912 -0.633 0.000) 1.110 2.911 ( -2.791 1.946 0.000) 3.403 3.083 ( -1.916 -0.089 0.000) 1.918 3.287 ( 8.705 2.644 0.000) 9.098 3.414 ( -0.777 0.169 0.000) 0.795 3.581 ( -0.386 -0.038 0.000) 0.388 3.802 ( 0.526 0.623 0.000) 0.815 4.051 ( 0.881 -0.223 0.000) 0.908 4.685 ( -1.261 -1.647 0.000) 2.074 4.779 ( -0.561 1.260 0.000) 1.379 4.886 ( 10.791 2.420 0.000) 11.059 4.974 ( -3.729 -0.678 0.000) 3.790 5.075 ( 1.680 2.527 0.000) 3.034 5.218 ( -9.146 -3.035 0.000) 9.636 5.605 ( -0.646 3.050 0.000) 3.117 5.610 ( 1.143 -2.595 0.000) 2.836 5.671 ( -3.327 -0.098 0.000) 3.329 5.883 ( 3.062 -2.380 0.000) 3.878 6.104 ( 3.993 -8.266 0.000) 9.180 6.147 ( 0.912 2.199 0.000) 2.381 6.362 ( -6.758 2.959 0.000) 7.377 6.761 ( 1.582 2.877 0.000) 3.283 7.074 ( -4.499 -1.942 0.000) 4.900 7.339 ( -3.384 -2.289 0.000) 4.086 7.784 ( -0.901 -0.228 0.000) 0.930 7.878 ( -1.935 -0.898 0.000) 2.133 8.318 ( 0.813 -0.178 0.000) 0.832 9.132 ( 0.853 0.011 0.000) 0.853 9.969 ( 0.622 -1.373 0.000) 1.508 10.375 ( -1.380 -1.085 0.000) 1.756 10.551 ( -0.259 4.594 0.000) 4.602 10.610 ( -1.835 2.566 0.000) 3.154 10.741 ( -5.214 -4.806 0.000) 7.091 10.865 ( 0.434 0.449 0.000) 0.625 10.898 ( 1.342 -1.481 0.000) 1.999 11.169 ( 3.039 1.423 0.000) 3.356 11.459 ( 10.703 -2.521 0.000) 10.996 11.845 ( 0.546 -0.375 0.000) 0.663 12.370 ( 8.882 19.758 0.000) 21.662 12.560 ( 0.687 -4.710 0.000) 4.760 13.197 ( 2.067 0.874 0.000) 2.244 13.276 ( 0.049 -0.644 0.000) 0.646 13.448 ( -14.138 -6.372 0.000) 15.507 13.723 ( 8.907 -1.000 0.000) 8.963 13.802 ( -4.800 -0.403 0.000) 4.817 13.885 ( -2.035 1.454 0.000) 2.501 14.345 ( 17.714 6.767 0.000) 18.962 14.594 ( 2.690 1.058 0.000) 2.891 14.770 ( -16.858 -7.620 0.000) 18.500 15.467 ( 0.793 0.299 0.000) 0.847 15.677 ( -2.631 -1.770 0.000) 3.171 15.734 ( -0.784 -0.122 0.000) 0.793 18.210 ( 0.657 -0.448 0.000) 0.795 18.267 ( -0.208 0.698 0.000) 0.728 21.466 ( -2.509 -1.461 0.000) 2.903 21.601 ( -0.336 -0.823 0.000) 0.889 21.783 ( -0.842 0.813 0.000) 1.170 22.288 ( -0.799 -1.262 0.000) 1.493 26.676 ( -1.158 1.687 0.000) 2.046 26.728 ( -0.216 -2.112 0.000) 2.123 27.458 ( 5.573 1.485 0.000) 5.767 27.576 ( -2.679 -0.053 0.000) 2.680 27.611 ( 1.439 1.004 0.000) 1.755 27.646 ( -0.995 -1.555 0.000) 1.846 27.762 ( 0.433 1.916 0.000) 1.964 28.064 ( 0.293 -0.845 0.000) 0.894 28.420 ( 0.206 -1.746 0.000) 1.758 28.436 ( -1.749 0.910 0.000) 1.972 28.917 ( 6.742 4.011 0.000) 7.845 29.730 ( -0.566 -0.165 0.000) 0.590 29.763 ( 0.012 -0.195 0.000) 0.195 30.003 ( -11.889 -6.827 0.000) 13.710 30.288 ( 0.336 1.538 0.000) 1.574 30.433 ( 1.412 -0.668 0.000) 1.562 30.480 ( 0.910 0.642 0.000) 1.114 31.729 ( -2.042 -1.167 0.000) 2.352 ======================= Grid point 10 (6/45) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( 10.604 18.056 0.000) 20.939 0.927 ( 13.447 21.896 0.000) 25.696 1.480 ( 19.337 34.321 0.000) 39.393 1.744 ( -2.401 -4.466 0.000) 5.070 1.810 ( -1.976 -3.975 0.000) 4.439 2.097 ( -2.719 -4.505 0.000) 5.262 2.671 ( -3.123 -6.264 0.000) 6.999 2.761 ( -3.871 -8.190 0.000) 9.058 2.798 ( -0.529 0.516 0.000) 0.739 2.926 ( -1.407 0.727 0.000) 1.584 3.271 ( -3.225 -6.115 0.000) 6.913 3.280 ( 4.613 7.689 0.000) 8.966 3.433 ( 1.352 1.959 0.000) 2.380 3.726 ( -8.657 -16.464 0.000) 18.601 3.806 ( -1.012 -2.812 0.000) 2.988 3.954 ( 1.298 3.357 0.000) 3.599 4.323 ( 6.720 12.384 0.000) 14.090 4.545 ( 5.745 6.171 0.000) 8.431 4.768 ( 0.508 0.729 0.000) 0.888 4.962 ( -4.804 0.328 0.000) 4.815 5.092 ( 3.567 1.365 0.000) 3.819 5.401 ( 1.445 -1.748 0.000) 2.268 5.486 ( -2.223 0.611 0.000) 2.306 5.706 ( 0.049 -0.804 0.000) 0.806 5.812 ( -0.922 -2.418 0.000) 2.588 5.833 ( -2.354 -1.417 0.000) 2.748 6.230 ( -1.328 -1.464 0.000) 1.976 6.283 ( 3.765 6.109 0.000) 7.176 6.570 ( -4.961 -10.351 0.000) 11.478 6.942 ( -10.553 -17.394 0.000) 20.345 7.642 ( -6.325 -11.446 0.000) 13.077 7.804 ( -3.973 -12.590 0.000) 13.202 7.872 ( -5.540 -4.786 0.000) 7.321 8.101 ( 0.835 -5.004 0.000) 5.074 8.203 ( -2.544 2.256 0.000) 3.400 8.983 ( 4.419 8.295 0.000) 9.399 9.926 ( -0.755 0.028 0.000) 0.756 10.326 ( 4.985 8.698 0.000) 10.025 10.408 ( 7.934 12.154 0.000) 14.515 10.528 ( 8.800 -0.299 0.000) 8.805 10.773 ( 6.869 1.536 0.000) 7.039 10.870 ( -1.657 -1.109 0.000) 1.994 10.887 ( -18.098 15.283 0.000) 23.688 10.896 ( 0.141 -1.160 0.000) 1.169 11.256 ( 18.237 8.739 0.000) 20.223 11.493 ( -8.967 -15.516 0.000) 17.920 12.003 ( -3.439 12.603 0.000) 13.064 12.411 ( 14.211 -7.074 0.000) 15.875 12.801 ( 3.341 18.900 0.000) 19.193 13.386 ( -1.711 -1.553 0.000) 2.310 13.490 ( -9.208 1.770 0.000) 9.377 13.553 ( 8.927 -6.023 0.000) 10.769 13.800 ( 1.027 1.909 0.000) 2.167 14.060 ( -1.525 8.871 0.000) 9.001 14.173 ( 8.419 6.922 0.000) 10.899 14.371 ( -6.816 -11.599 0.000) 13.453 15.364 ( 1.500 2.375 0.000) 2.809 15.469 ( -5.604 -9.521 0.000) 11.048 15.799 ( -1.047 -1.782 0.000) 2.067 15.961 ( -3.117 -5.458 0.000) 6.286 18.192 ( -0.280 -0.246 0.000) 0.373 18.291 ( -0.682 -1.422 0.000) 1.577 21.646 ( 0.459 0.138 0.000) 0.479 21.765 ( -3.425 -5.426 0.000) 6.416 21.827 ( -1.331 -2.570 0.000) 2.894 22.423 ( -2.399 -3.535 0.000) 4.273 26.647 ( -0.403 -1.784 0.000) 1.829 26.933 ( -3.233 -4.191 0.000) 5.293 27.147 ( 3.602 5.820 0.000) 6.845 27.628 ( -1.821 -2.485 0.000) 3.081 27.648 ( -0.740 -1.400 0.000) 1.584 27.655 ( -0.441 -0.528 0.000) 0.688 27.725 ( 0.351 -1.011 0.000) 1.070 28.037 ( 0.553 2.017 0.000) 2.092 28.371 ( 7.115 11.988 0.000) 13.940 28.469 ( -0.330 -0.292 0.000) 0.440 28.511 ( -0.752 -1.591 0.000) 1.760 29.759 ( 0.071 -0.017 0.000) 0.073 29.810 ( -1.936 -2.737 0.000) 3.352 30.169 ( 1.980 0.976 0.000) 2.207 30.303 ( 4.157 4.944 0.000) 6.459 30.339 ( 1.908 7.550 0.000) 7.788 31.080 ( -12.672 -21.958 0.000) 25.352 31.939 ( -3.302 -5.703 0.000) 6.590 ======================= Grid point 11 (7/45) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( 12.321 11.342 0.000) 16.746 1.332 ( 14.510 12.801 0.000) 19.350 1.662 ( -3.846 -1.734 0.000) 4.219 1.735 ( -0.594 -3.784 0.000) 3.830 2.003 ( -3.656 -4.095 0.000) 5.490 2.048 ( 15.452 19.705 0.000) 25.041 2.530 ( -7.497 -6.061 0.000) 9.640 2.644 ( 0.983 -8.114 0.000) 8.173 2.778 ( -0.649 -1.930 0.000) 2.036 2.919 ( -2.312 6.649 0.000) 7.040 3.152 ( -2.837 -7.726 0.000) 8.230 3.397 ( -8.826 -14.377 0.000) 16.870 3.463 ( 3.804 8.911 0.000) 9.689 3.477 ( 0.232 3.907 0.000) 3.914 3.775 ( 0.057 -1.581 0.000) 1.582 4.007 ( 1.398 2.929 0.000) 3.246 4.563 ( 7.805 11.184 0.000) 13.638 4.751 ( 8.300 7.134 0.000) 10.945 4.784 ( 0.483 1.168 0.000) 1.264 4.868 ( -2.837 -2.732 0.000) 3.939 5.127 ( 0.240 -0.831 0.000) 0.865 5.440 ( -1.719 -1.894 0.000) 2.558 5.466 ( 5.680 1.580 0.000) 5.896 5.700 ( -7.696 4.386 0.000) 8.858 5.755 ( -1.699 -5.534 0.000) 5.789 5.783 ( 3.586 -3.296 0.000) 4.870 6.088 ( -7.891 -14.182 0.000) 16.230 6.273 ( -9.579 4.382 0.000) 10.534 6.563 ( 10.627 -2.880 0.000) 11.010 6.667 ( -7.429 -4.667 0.000) 8.773 7.405 ( -10.629 -6.946 0.000) 12.697 7.575 ( -8.401 -8.126 0.000) 11.689 7.800 ( -0.737 -4.994 0.000) 5.048 8.026 ( -4.810 -2.949 0.000) 5.642 8.205 ( 2.974 -2.664 0.000) 3.992 9.102 ( 1.732 6.105 0.000) 6.346 9.899 ( -0.249 -4.205 0.000) 4.212 10.400 ( 0.338 -0.338 0.000) 0.478 10.631 ( 4.225 4.564 0.000) 6.219 10.731 ( 7.576 0.069 0.000) 7.577 10.763 ( -6.240 10.314 0.000) 12.055 10.843 ( -1.507 1.773 0.000) 2.327 10.913 ( 7.724 6.184 0.000) 9.895 10.936 ( 5.127 2.780 0.000) 5.832 11.176 ( -11.717 -11.710 0.000) 16.565 11.623 ( 15.403 7.688 0.000) 17.215 12.122 ( 1.312 19.774 0.000) 19.817 12.560 ( 5.598 0.404 0.000) 5.612 13.098 ( 15.728 8.522 0.000) 17.888 13.343 ( -2.938 -0.036 0.000) 2.939 13.380 ( -7.053 4.613 0.000) 8.427 13.721 ( 16.282 -4.373 0.000) 16.859 13.782 ( -2.622 -3.265 0.000) 4.187 14.074 ( -6.473 11.146 0.000) 12.889 14.088 ( -11.898 -14.242 0.000) 18.558 14.385 ( 9.680 3.605 0.000) 10.329 15.235 ( -10.051 -11.736 0.000) 15.452 15.418 ( 1.716 2.537 0.000) 3.063 15.760 ( -1.555 -1.871 0.000) 2.433 15.841 ( -4.596 -5.455 0.000) 7.133 18.177 ( -0.300 -1.645 0.000) 1.672 18.287 ( 0.188 1.418 0.000) 1.430 21.631 ( -5.024 -1.372 0.000) 5.208 21.646 ( -2.280 -3.431 0.000) 4.120 21.800 ( 0.591 -0.994 0.000) 1.157 22.338 ( -2.930 -4.544 0.000) 5.407 26.638 ( 2.165 -3.100 0.000) 3.781 26.823 ( -5.036 -3.598 0.000) 6.189 27.281 ( 4.691 7.147 0.000) 8.548 27.587 ( -0.795 -0.443 0.000) 0.910 27.632 ( -0.573 0.351 0.000) 0.672 27.651 ( 0.407 -0.991 0.000) 1.071 27.736 ( 1.030 0.273 0.000) 1.066 28.060 ( -0.010 1.871 0.000) 1.871 28.440 ( -1.501 -2.346 0.000) 2.785 28.491 ( -0.595 -0.401 0.000) 0.717 28.616 ( 9.176 10.962 0.000) 14.295 29.749 ( -0.462 -1.920 0.000) 1.975 29.773 ( -0.743 0.191 0.000) 0.767 30.226 ( 3.622 -0.060 0.000) 3.622 30.412 ( 1.397 8.987 0.000) 9.095 30.427 ( 1.510 3.897 0.000) 4.179 30.600 ( -18.712 -22.212 0.000) 29.043 31.811 ( -3.604 -8.501 0.000) 9.233 ======================= Grid point 12 (8/45) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.360 ( 9.247 1.107 0.000) 9.313 1.611 ( 10.503 1.393 0.000) 10.595 1.625 ( -0.137 4.030 0.000) 4.033 1.752 ( 1.136 2.653 0.000) 2.886 1.907 ( -1.886 -2.388 0.000) 3.043 2.287 ( 2.530 5.164 0.000) 5.750 2.300 ( -14.133 -4.500 0.000) 14.832 2.656 ( 3.748 -3.606 0.000) 5.201 2.761 ( 2.818 -4.790 0.000) 5.557 3.000 ( -2.663 6.785 0.000) 7.289 3.043 ( -0.484 -8.954 0.000) 8.967 3.165 ( 2.776 -6.195 0.000) 6.788 3.500 ( -3.045 5.677 0.000) 6.442 3.617 ( 1.558 8.027 0.000) 8.177 3.777 ( 1.581 -1.540 0.000) 2.207 4.053 ( 0.688 3.075 0.000) 3.151 4.728 ( 3.328 0.029 0.000) 3.328 4.731 ( -4.854 0.386 0.000) 4.870 4.862 ( 4.582 11.628 0.000) 12.498 4.979 ( 3.386 0.854 0.000) 3.492 5.107 ( -0.757 2.144 0.000) 2.274 5.372 ( -8.532 1.961 0.000) 8.755 5.559 ( -1.872 -6.201 0.000) 6.478 5.585 ( 4.587 -0.301 0.000) 4.596 5.671 ( 2.429 -10.585 0.000) 10.860 5.801 ( -2.498 -20.750 0.000) 20.900 5.883 ( 2.652 9.098 0.000) 9.477 6.190 ( -4.416 3.159 0.000) 5.430 6.584 ( -5.860 6.301 0.000) 8.604 6.704 ( 7.025 -1.633 0.000) 7.212 7.197 ( -9.646 -0.572 0.000) 9.663 7.407 ( -5.974 -1.646 0.000) 6.197 7.744 ( 0.405 -5.769 0.000) 5.784 7.924 ( -3.712 -2.314 0.000) 4.375 8.232 ( 4.364 -4.784 0.000) 6.475 9.163 ( -0.542 5.306 0.000) 5.333 9.840 ( 2.782 -11.475 0.000) 11.807 10.361 ( -0.956 -3.809 0.000) 3.927 10.644 ( -0.865 -3.011 0.000) 3.132 10.663 ( -7.123 3.711 0.000) 8.032 10.820 ( -5.566 1.312 0.000) 5.719 10.891 ( 3.730 2.948 0.000) 4.754 10.947 ( -5.913 3.501 0.000) 6.871 11.093 ( 6.702 0.243 0.000) 6.707 11.184 ( 15.178 6.852 0.000) 16.653 11.878 ( 5.626 10.519 0.000) 11.929 12.419 ( 9.545 18.683 0.000) 20.980 12.594 ( -3.871 3.784 0.000) 5.413 13.229 ( -6.183 -0.137 0.000) 6.184 13.347 ( -4.403 7.400 0.000) 8.611 13.442 ( 17.947 -4.781 0.000) 18.573 13.621 ( -12.735 -8.396 0.000) 15.254 13.809 ( -2.977 -9.603 0.000) 10.054 13.889 ( 5.290 -4.939 0.000) 7.237 14.172 ( 8.388 13.068 0.000) 15.528 14.531 ( 5.577 0.059 0.000) 5.577 14.929 ( -13.149 -11.693 0.000) 17.596 15.462 ( 0.957 1.774 0.000) 2.016 15.698 ( -2.888 -3.488 0.000) 4.528 15.749 ( -1.724 -1.584 0.000) 2.341 18.161 ( 1.077 -2.786 0.000) 2.987 18.311 ( -0.511 3.262 0.000) 3.301 21.512 ( -4.774 -2.029 0.000) 5.188 21.610 ( -0.990 -0.534 0.000) 1.125 21.809 ( -0.640 1.334 0.000) 1.479 22.261 ( -0.404 -4.847 0.000) 4.864 26.654 ( 3.531 -3.501 0.000) 4.973 26.716 ( -3.571 -3.406 0.000) 4.934 27.422 ( 3.866 7.196 0.000) 8.168 27.595 ( 1.321 0.763 0.000) 1.526 27.628 ( -1.642 1.735 0.000) 2.389 27.642 ( -0.302 -1.189 0.000) 1.226 27.752 ( 0.999 -1.195 0.000) 1.558 28.076 ( -0.420 2.652 0.000) 2.685 28.393 ( -0.578 -3.095 0.000) 3.148 28.475 ( -1.333 0.414 0.000) 1.396 28.866 ( 8.072 10.577 0.000) 13.306 29.725 ( -0.200 -1.523 0.000) 1.536 29.770 ( -0.333 0.483 0.000) 0.587 30.111 ( -15.302 -18.117 0.000) 23.715 30.274 ( 1.908 0.317 0.000) 1.934 30.457 ( 0.367 -0.063 0.000) 0.373 30.515 ( -1.401 11.654 0.000) 11.738 31.683 ( -0.337 -10.377 0.000) 10.383 ======================= Grid point 13 (9/45) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( 4.842 -6.075 0.000) 7.769 1.657 ( -7.288 -0.432 0.000) 7.301 1.688 ( 3.216 -8.321 0.000) 8.921 1.714 ( 0.705 2.254 0.000) 2.362 2.027 ( -11.940 -1.499 0.000) 12.034 2.044 ( 9.037 9.939 0.000) 13.433 2.366 ( 1.522 5.250 0.000) 5.466 2.651 ( 0.654 -3.348 0.000) 3.412 2.779 ( 4.485 -4.793 0.000) 6.564 2.895 ( -4.072 -1.858 0.000) 4.476 2.980 ( 3.523 -8.739 0.000) 9.423 3.306 ( 4.897 -1.887 0.000) 5.248 3.492 ( -4.388 6.077 0.000) 7.496 3.649 ( -4.379 6.846 0.000) 8.127 3.783 ( 1.032 -2.159 0.000) 2.393 4.082 ( -0.814 2.866 0.000) 2.979 4.714 ( -0.393 5.112 0.000) 5.127 4.743 ( 0.664 -1.230 0.000) 1.398 4.932 ( -1.319 -3.147 0.000) 3.413 5.074 ( 1.936 13.053 0.000) 13.196 5.108 ( -3.691 0.134 0.000) 3.693 5.179 ( -9.511 -2.049 0.000) 9.730 5.524 ( 3.169 -4.350 0.000) 5.382 5.607 ( 0.309 -6.571 0.000) 6.578 5.648 ( 0.458 2.629 0.000) 2.669 5.769 ( 20.183 -18.552 0.000) 27.414 5.985 ( -0.815 6.944 0.000) 6.992 6.167 ( -2.394 2.674 0.000) 3.589 6.551 ( -7.978 10.266 0.000) 13.001 6.727 ( 0.133 -6.024 0.000) 6.025 7.103 ( -3.556 4.387 0.000) 5.647 7.355 ( -1.448 3.583 0.000) 3.864 7.714 ( 2.732 -5.535 0.000) 6.173 7.879 ( 0.082 -0.562 0.000) 0.568 8.252 ( 3.944 -5.442 0.000) 6.721 9.189 ( -2.200 4.930 0.000) 5.398 9.814 ( 9.279 -13.254 0.000) 16.179 10.339 ( 1.632 -1.207 0.000) 2.030 10.576 ( -5.469 -0.127 0.000) 5.470 10.591 ( -0.848 -3.906 0.000) 3.997 10.762 ( -2.457 5.162 0.000) 5.717 10.937 ( -3.456 5.962 0.000) 6.892 10.946 ( 0.180 1.836 0.000) 1.844 11.157 ( 2.033 -2.664 0.000) 3.351 11.456 ( 8.132 7.150 0.000) 10.829 12.000 ( -5.014 10.991 0.000) 12.081 12.413 ( -12.053 -6.902 0.000) 13.889 12.678 ( -4.174 10.247 0.000) 11.065 13.212 ( 5.387 2.023 0.000) 5.755 13.337 ( -5.219 -5.521 0.000) 7.598 13.358 ( -3.996 8.861 0.000) 9.721 13.631 ( 12.246 -7.100 0.000) 14.155 13.757 ( 1.343 -5.276 0.000) 5.444 13.865 ( -1.644 -3.034 0.000) 3.451 14.482 ( 4.607 3.414 0.000) 5.734 14.566 ( 7.465 0.040 0.000) 7.465 14.633 ( -7.962 -6.867 0.000) 10.514 15.480 ( -0.374 0.982 0.000) 1.050 15.653 ( 0.725 -0.830 0.000) 1.102 15.727 ( -0.075 -0.487 0.000) 0.493 18.161 ( 2.209 -3.143 0.000) 3.842 18.320 ( -2.262 3.255 0.000) 3.963 21.460 ( -0.487 0.888 0.000) 1.013 21.609 ( 0.669 0.672 0.000) 0.948 21.790 ( -2.696 0.974 0.000) 2.866 22.245 ( 3.082 -3.200 0.000) 4.442 26.643 ( -0.552 -4.175 0.000) 4.211 26.690 ( 3.547 -1.794 0.000) 3.975 27.530 ( 0.860 5.544 0.000) 5.610 27.590 ( -4.391 1.057 0.000) 4.516 27.620 ( -0.848 -1.031 0.000) 1.335 27.635 ( 1.920 1.365 0.000) 2.356 27.736 ( -0.043 -3.685 0.000) 3.685 28.096 ( -0.798 3.281 0.000) 3.376 28.376 ( 1.886 -2.433 0.000) 3.079 28.460 ( -1.251 1.215 0.000) 1.744 29.009 ( -3.292 5.471 0.000) 6.385 29.715 ( 0.409 -0.928 0.000) 1.014 29.771 ( -0.144 0.522 0.000) 0.542 29.866 ( 4.119 -7.231 0.000) 8.322 30.285 ( -0.915 -0.193 0.000) 0.935 30.459 ( 0.869 -0.706 0.000) 1.120 30.568 ( -5.509 10.640 0.000) 11.982 31.627 ( 5.282 -9.211 0.000) 10.618 ======================= Grid point 15 (10/45) ======================= q-point: (-0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( -7.139 -8.571 0.000) 11.155 1.578 ( -6.473 -8.851 0.000) 10.965 1.596 ( 0.161 3.653 0.000) 3.656 1.680 ( -3.704 -0.718 0.000) 3.773 1.948 ( 2.415 0.522 0.000) 2.471 2.310 ( 9.722 9.449 0.000) 13.558 2.362 ( -8.919 2.666 0.000) 9.309 2.631 ( 3.203 -8.202 0.000) 8.806 2.801 ( 2.930 -3.801 0.000) 4.799 2.903 ( 2.106 4.053 0.000) 4.568 3.011 ( 8.140 -4.625 0.000) 9.362 3.242 ( -2.187 -2.741 0.000) 3.507 3.478 ( -3.585 4.878 0.000) 6.054 3.618 ( -6.977 2.862 0.000) 7.541 3.771 ( 0.133 -1.888 0.000) 1.892 4.073 ( -2.592 1.157 0.000) 2.838 4.726 ( -2.247 -1.496 0.000) 2.699 4.759 ( -2.986 5.764 0.000) 6.491 4.908 ( -13.382 0.438 0.000) 13.389 4.946 ( 4.495 -3.621 0.000) 5.772 5.032 ( -0.964 -1.296 0.000) 1.615 5.316 ( 7.650 6.585 0.000) 10.094 5.520 ( -0.804 -3.648 0.000) 3.735 5.630 ( 7.643 -3.538 0.000) 8.422 5.652 ( -1.372 1.626 0.000) 2.127 5.962 ( 19.068 -11.664 0.000) 22.352 5.977 ( -2.995 -1.801 0.000) 3.495 6.174 ( -3.990 12.123 0.000) 12.763 6.539 ( -4.305 10.619 0.000) 11.459 6.622 ( -1.652 -11.212 0.000) 11.333 7.168 ( 4.873 6.893 0.000) 8.441 7.424 ( 4.441 5.462 0.000) 7.039 7.732 ( 4.810 -3.825 0.000) 6.145 7.912 ( 3.095 1.539 0.000) 3.456 8.257 ( 2.798 -5.405 0.000) 6.087 9.180 ( -4.087 3.469 0.000) 5.361 9.880 ( 9.436 -8.235 0.000) 12.524 10.382 ( 3.643 -0.087 0.000) 3.644 10.500 ( -4.227 2.162 0.000) 4.748 10.568 ( 0.857 -0.615 0.000) 1.055 10.840 ( 4.592 4.296 0.000) 6.288 10.929 ( -2.585 -1.406 0.000) 2.942 10.933 ( -2.345 5.764 0.000) 6.223 11.111 ( -2.808 -4.260 0.000) 5.102 11.524 ( -7.788 3.884 0.000) 8.703 11.823 ( -15.947 -12.906 0.000) 20.515 12.197 ( -10.419 11.288 0.000) 15.362 12.573 ( -10.687 -2.058 0.000) 10.884 13.162 ( -1.340 -2.405 0.000) 2.753 13.382 ( -3.662 10.077 0.000) 10.722 13.570 ( 16.007 4.549 0.000) 16.641 13.623 ( -5.325 -8.125 0.000) 9.714 13.773 ( -2.813 -10.126 0.000) 10.510 13.819 ( 12.141 0.020 0.000) 12.141 14.304 ( -11.961 2.442 0.000) 12.208 14.502 ( -4.178 -7.839 0.000) 8.883 14.904 ( 18.289 5.860 0.000) 19.204 15.467 ( -1.894 0.142 0.000) 1.899 15.709 ( 5.558 1.018 0.000) 5.650 15.735 ( 1.147 0.410 0.000) 1.218 18.171 ( 2.262 -2.522 0.000) 3.388 18.301 ( -2.955 2.272 0.000) 3.727 21.511 ( 4.005 3.012 0.000) 5.011 21.635 ( 0.955 1.457 0.000) 1.742 21.763 ( -0.519 -0.117 0.000) 0.532 22.287 ( 4.295 -1.414 0.000) 4.522 26.614 ( 1.429 -3.565 0.000) 3.841 26.747 ( 4.455 0.026 0.000) 4.456 27.455 ( -9.432 0.173 0.000) 9.433 27.597 ( -0.745 -0.529 0.000) 0.914 27.602 ( 0.649 2.419 0.000) 2.505 27.678 ( 1.278 1.652 0.000) 2.088 27.693 ( -0.479 -3.709 0.000) 3.740 28.102 ( -1.636 1.801 0.000) 2.433 28.405 ( 3.468 -1.372 0.000) 3.729 28.462 ( -0.215 1.657 0.000) 1.671 28.862 ( -13.322 -1.773 0.000) 13.439 29.722 ( 1.293 -0.560 0.000) 1.409 29.775 ( 0.004 0.546 0.000) 0.546 30.110 ( 23.356 4.182 0.000) 23.728 30.247 ( -2.258 -1.251 0.000) 2.581 30.463 ( -0.334 -0.976 0.000) 1.032 30.536 ( -8.313 7.436 0.000) 11.154 31.682 ( 9.191 -4.931 0.000) 10.430 ======================= Grid point 16 (11/45) ======================= q-point: (-0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( -15.575 -4.496 0.000) 16.211 1.312 ( -17.689 -4.956 0.000) 18.370 1.656 ( 2.912 3.348 0.000) 4.437 1.708 ( 6.362 0.048 0.000) 6.363 2.015 ( 4.393 0.288 0.000) 4.403 2.065 ( -26.297 -4.711 0.000) 26.716 2.523 ( 8.774 3.661 0.000) 9.507 2.639 ( 6.770 -4.429 0.000) 8.090 2.805 ( 0.969 -1.924 0.000) 2.154 2.933 ( -2.818 4.686 0.000) 5.468 3.137 ( 8.989 -0.391 0.000) 8.998 3.365 ( 11.260 2.180 0.000) 11.469 3.464 ( -2.762 2.579 0.000) 3.780 3.487 ( -5.325 -0.310 0.000) 5.334 3.767 ( 1.116 -0.290 0.000) 1.153 4.022 ( -3.602 -0.752 0.000) 3.680 4.574 ( -13.591 -1.791 0.000) 13.708 4.682 ( -8.330 -0.109 0.000) 8.331 4.788 ( -2.156 -0.276 0.000) 2.173 4.958 ( 3.203 -4.101 0.000) 5.204 5.081 ( 1.604 2.708 0.000) 3.148 5.410 ( -2.322 -0.281 0.000) 2.339 5.477 ( 3.086 -1.716 0.000) 3.531 5.675 ( -0.603 6.168 0.000) 6.197 5.739 ( 6.210 0.031 0.000) 6.210 5.872 ( -2.144 -7.791 0.000) 8.080 6.144 ( 11.847 -5.016 0.000) 12.865 6.282 ( -0.788 15.508 0.000) 15.528 6.500 ( 1.037 -10.946 0.000) 10.995 6.653 ( 9.554 5.796 0.000) 11.175 7.380 ( 12.201 6.939 0.000) 14.037 7.588 ( 10.152 2.821 0.000) 10.537 7.792 ( 5.312 -1.500 0.000) 5.520 7.998 ( 4.229 3.277 0.000) 5.350 8.241 ( 1.211 -4.992 0.000) 5.137 9.114 ( -6.542 0.839 0.000) 6.595 9.924 ( 2.885 -3.667 0.000) 4.666 10.413 ( -0.593 -1.321 0.000) 1.448 10.494 ( -2.378 7.724 0.000) 8.082 10.575 ( -3.720 2.310 0.000) 4.379 10.843 ( -5.533 -1.368 0.000) 5.700 10.880 ( -0.816 1.916 0.000) 2.083 10.915 ( -5.012 -3.609 0.000) 6.176 11.182 ( 15.044 3.739 0.000) 15.502 11.271 ( -11.549 -21.950 0.000) 24.803 11.448 ( -18.541 4.042 0.000) 18.977 12.237 ( -10.247 19.963 0.000) 22.440 12.330 ( -6.367 -10.027 0.000) 11.878 13.096 ( -7.183 -5.240 0.000) 8.892 13.422 ( -6.187 -4.386 0.000) 7.584 13.443 ( -1.323 11.783 0.000) 11.857 13.600 ( -2.500 -13.705 0.000) 13.932 13.776 ( 5.182 1.148 0.000) 5.308 14.096 ( 17.576 2.612 0.000) 17.770 14.191 ( -8.729 5.834 0.000) 10.499 14.331 ( -7.005 -7.475 0.000) 10.244 15.227 ( 15.388 3.353 0.000) 15.749 15.424 ( -2.931 -0.507 0.000) 2.975 15.763 ( 2.059 0.199 0.000) 2.068 15.837 ( 7.428 1.535 0.000) 7.585 18.185 ( 1.372 -1.152 0.000) 1.792 18.280 ( -1.129 1.128 0.000) 1.596 21.618 ( 3.684 2.900 0.000) 4.688 21.668 ( 3.022 0.529 0.000) 3.068 21.779 ( 2.301 0.169 0.000) 2.307 22.352 ( 4.673 -0.621 0.000) 4.714 26.619 ( 2.198 -1.860 0.000) 2.879 26.836 ( 5.444 1.367 0.000) 5.613 27.290 ( -9.416 -1.135 0.000) 9.484 27.594 ( 0.771 0.216 0.000) 0.801 27.626 ( 0.530 1.131 0.000) 1.249 27.660 ( 0.124 -2.321 0.000) 2.324 27.707 ( 0.244 1.855 0.000) 1.871 28.077 ( -2.145 -0.196 0.000) 2.154 28.449 ( 2.689 -0.753 0.000) 2.793 28.481 ( 0.800 1.260 0.000) 1.492 28.612 ( -14.035 -2.238 0.000) 14.212 29.745 ( 1.743 -0.183 0.000) 1.753 29.781 ( 0.427 0.180 0.000) 0.463 30.200 ( -1.921 -1.035 0.000) 2.182 30.403 ( -6.574 1.040 0.000) 6.655 30.459 ( -6.012 0.882 0.000) 6.076 30.599 ( 28.619 5.125 0.000) 29.075 31.811 ( 9.189 -1.128 0.000) 9.258 ======================= Grid point 21 (12/45) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.275 ( 3.684 5.406 0.000) 6.542 1.497 ( 4.328 4.352 0.000) 6.138 1.639 ( 0.781 0.213 0.000) 0.810 1.713 ( 5.300 2.100 0.000) 5.701 1.933 ( -3.434 -2.506 0.000) 4.251 2.350 ( 0.736 11.237 0.000) 11.262 2.419 ( -3.411 -5.953 0.000) 6.861 2.551 ( 2.918 -1.471 0.000) 3.268 2.722 ( -4.801 -3.793 0.000) 6.118 2.980 ( -3.759 -9.605 0.000) 10.314 3.015 ( 5.335 -2.303 0.000) 5.811 3.160 ( -7.971 -2.980 0.000) 8.510 3.546 ( 3.250 3.159 0.000) 4.532 3.652 ( 5.169 9.249 0.000) 10.595 3.750 ( -0.413 -0.813 0.000) 0.912 4.075 ( 1.063 3.725 0.000) 3.873 4.711 ( 1.459 3.314 0.000) 3.621 4.833 ( -6.343 -0.725 0.000) 6.384 4.894 ( 4.813 11.094 0.000) 12.093 4.895 ( 10.747 7.783 0.000) 13.269 5.063 ( 1.746 -5.897 0.000) 6.150 5.418 ( 1.949 -3.171 0.000) 3.722 5.509 ( 4.248 2.304 0.000) 4.833 5.566 ( -8.869 -12.674 0.000) 15.469 5.622 ( -7.581 -1.919 0.000) 7.821 5.808 ( -12.646 -13.298 0.000) 18.350 5.911 ( 1.988 6.858 0.000) 7.140 6.371 ( -10.268 6.015 0.000) 11.900 6.487 ( 14.830 -3.808 0.000) 15.311 6.650 ( 2.139 1.541 0.000) 2.637 7.273 ( -1.159 -5.918 0.000) 6.030 7.469 ( -4.049 -3.698 0.000) 5.484 7.700 ( -1.698 -4.902 0.000) 5.188 7.930 ( -2.593 -6.011 0.000) 6.546 8.177 ( -2.045 -0.677 0.000) 2.154 9.209 ( 1.742 4.662 0.000) 4.977 9.767 ( -7.533 -9.883 0.000) 12.427 10.364 ( -2.735 -2.172 0.000) 3.493 10.598 ( 0.605 -5.091 0.000) 5.127 10.654 ( 11.653 -3.937 0.000) 12.300 10.849 ( -4.516 2.873 0.000) 5.352 10.906 ( -0.215 0.674 0.000) 0.707 10.992 ( 3.953 1.390 0.000) 4.190 11.041 ( -3.028 0.565 0.000) 3.080 11.318 ( -5.648 26.314 0.000) 26.913 11.814 ( 14.372 11.093 0.000) 18.155 12.417 ( 6.838 5.712 0.000) 8.910 12.596 ( 13.155 10.051 0.000) 16.555 13.165 ( 6.361 -1.365 0.000) 6.506 13.397 ( -10.912 3.878 0.000) 11.580 13.531 ( -5.452 9.129 0.000) 10.633 13.650 ( 13.493 -1.265 0.000) 13.552 13.680 ( -1.222 -7.746 0.000) 7.842 13.788 ( -11.457 -15.672 0.000) 19.413 14.293 ( -3.871 10.574 0.000) 11.261 14.428 ( 6.640 1.836 0.000) 6.889 14.972 ( -7.974 -15.714 0.000) 17.621 15.466 ( 1.008 2.232 0.000) 2.449 15.709 ( -2.854 -3.967 0.000) 4.887 15.751 ( -1.007 -2.934 0.000) 3.103 18.142 ( -1.480 -1.866 0.000) 2.381 18.328 ( 1.846 2.522 0.000) 3.126 21.553 ( -2.145 -4.132 0.000) 4.656 21.621 ( -2.657 -1.715 0.000) 3.163 21.801 ( 3.719 1.513 0.000) 4.015 22.250 ( -4.308 -4.564 0.000) 6.276 26.586 ( 0.467 -1.794 0.000) 1.854 26.738 ( -3.765 -4.884 0.000) 6.167 27.444 ( 3.791 9.206 0.000) 9.956 27.590 ( 0.127 0.626 0.000) 0.639 27.641 ( 1.382 0.330 0.000) 1.421 27.644 ( -0.954 0.383 0.000) 1.029 27.716 ( 1.173 -2.126 0.000) 2.428 28.108 ( 0.302 2.718 0.000) 2.735 28.386 ( -2.198 -3.027 0.000) 3.741 28.483 ( 0.330 -0.379 0.000) 0.502 28.848 ( 7.977 13.432 0.000) 15.622 29.717 ( -0.556 -1.215 0.000) 1.336 29.778 ( -0.212 0.060 0.000) 0.220 30.152 ( -13.742 -23.896 0.000) 27.565 30.248 ( 2.476 2.278 0.000) 3.365 30.450 ( -0.093 0.159 0.000) 0.184 30.618 ( 5.055 10.504 0.000) 11.657 31.617 ( -6.474 -11.309 0.000) 13.031 ======================= Grid point 22 (13/45) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.327 ( 2.585 -2.585 0.000) 3.656 1.541 ( 3.397 -6.483 0.000) 7.319 1.699 ( 3.243 1.990 0.000) 3.805 1.746 ( -4.159 -1.361 0.000) 4.377 2.002 ( 8.254 10.815 0.000) 13.605 2.250 ( -13.343 -1.194 0.000) 13.397 2.393 ( -0.033 5.955 0.000) 5.955 2.597 ( 1.632 -4.621 0.000) 4.901 2.642 ( 2.897 -7.661 0.000) 8.190 2.853 ( 0.138 -9.492 0.000) 9.493 2.991 ( -4.956 -0.066 0.000) 4.956 3.166 ( 6.690 0.205 0.000) 6.693 3.604 ( -1.409 4.969 0.000) 5.165 3.739 ( 1.034 -2.308 0.000) 2.529 3.774 ( -0.584 7.416 0.000) 7.439 4.121 ( 0.069 3.308 0.000) 3.308 4.743 ( 0.182 1.745 0.000) 1.755 4.779 ( -1.380 5.440 0.000) 5.612 4.962 ( -4.602 -2.108 0.000) 5.061 5.087 ( 5.292 10.437 0.000) 11.702 5.189 ( 2.276 6.240 0.000) 6.642 5.298 ( 7.471 -20.225 0.000) 21.561 5.383 ( -7.334 -8.094 0.000) 10.922 5.466 ( -1.958 4.578 0.000) 4.979 5.555 ( -4.651 -11.177 0.000) 12.106 5.646 ( 3.454 6.159 0.000) 7.061 5.972 ( 2.232 -3.917 0.000) 4.508 6.317 ( -5.840 11.829 0.000) 13.192 6.631 ( 6.043 -5.370 0.000) 8.084 6.694 ( -1.184 4.724 0.000) 4.871 7.222 ( -4.073 3.310 0.000) 5.248 7.398 ( -0.949 -1.157 0.000) 1.496 7.649 ( -0.591 -2.364 0.000) 2.436 7.835 ( 0.054 -6.776 0.000) 6.777 8.161 ( 1.342 -2.315 0.000) 2.676 9.261 ( -0.510 4.160 0.000) 4.191 9.571 ( 0.688 -14.383 0.000) 14.399 10.330 ( -0.545 1.286 0.000) 1.396 10.532 ( 0.058 -7.437 0.000) 7.437 10.689 ( -4.954 1.661 0.000) 5.225 10.856 ( 5.935 -4.453 0.000) 7.420 10.885 ( -4.306 4.875 0.000) 6.505 11.032 ( -1.234 3.995 0.000) 4.181 11.070 ( 4.129 -2.862 0.000) 5.024 11.540 ( 0.862 24.434 0.000) 24.449 12.068 ( 5.545 2.782 0.000) 6.204 12.559 ( -1.004 8.835 0.000) 8.892 12.839 ( 1.192 12.759 0.000) 12.815 13.184 ( -7.597 -3.964 0.000) 8.569 13.284 ( 12.275 -10.404 0.000) 16.091 13.469 ( -10.886 -6.176 0.000) 12.516 13.546 ( -5.330 12.203 0.000) 13.316 13.626 ( 4.053 -10.024 0.000) 10.812 13.815 ( 6.192 -3.311 0.000) 7.022 14.384 ( 5.935 8.491 0.000) 10.360 14.506 ( 2.107 -1.702 0.000) 2.708 14.696 ( -8.407 -12.009 0.000) 14.660 15.494 ( 0.192 1.320 0.000) 1.334 15.641 ( -1.037 -2.257 0.000) 2.484 15.724 ( -0.347 -0.964 0.000) 1.025 18.112 ( 0.330 -2.118 0.000) 2.144 18.370 ( -0.081 2.589 0.000) 2.590 21.494 ( -2.341 0.269 0.000) 2.356 21.579 ( 0.691 -2.849 0.000) 2.931 21.873 ( -0.929 5.689 0.000) 5.764 22.154 ( 0.483 -6.501 0.000) 6.519 26.594 ( 2.228 -2.086 0.000) 3.052 26.644 ( -1.811 -3.747 0.000) 4.161 27.568 ( 1.653 7.099 0.000) 7.289 27.614 ( 1.666 1.147 0.000) 2.023 27.629 ( -1.049 -0.027 0.000) 1.050 27.657 ( -1.121 0.894 0.000) 1.434 27.701 ( 0.193 -3.416 0.000) 3.421 28.137 ( -0.218 2.844 0.000) 2.853 28.336 ( -0.236 -2.628 0.000) 2.638 28.482 ( -0.412 0.312 0.000) 0.517 29.102 ( 4.581 14.414 0.000) 15.125 29.705 ( -0.019 -0.638 0.000) 0.638 29.755 ( -6.746 -19.040 0.000) 20.199 29.775 ( -0.106 0.006 0.000) 0.106 30.305 ( 0.703 2.868 0.000) 2.953 30.431 ( -0.049 -2.429 0.000) 2.429 30.782 ( -2.051 15.908 0.000) 16.040 31.428 ( 1.304 -16.005 0.000) 16.058 ======================= Grid point 23 (14/45) ======================= q-point: (-0.56 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( 0.982 -3.779 0.000) 3.904 1.529 ( 2.606 -5.448 0.000) 6.039 1.662 ( -3.927 1.587 0.000) 4.235 1.759 ( 0.073 1.399 0.000) 1.401 1.991 ( -11.505 -0.823 0.000) 11.535 2.266 ( 7.328 9.434 0.000) 11.946 2.461 ( 0.012 1.420 0.000) 1.420 2.549 ( 0.090 -3.563 0.000) 3.564 2.658 ( 6.962 -7.239 0.000) 10.044 2.839 ( 6.763 -4.037 0.000) 7.876 2.930 ( -3.321 5.569 0.000) 6.483 3.220 ( 1.606 -6.409 0.000) 6.607 3.595 ( -4.490 4.064 0.000) 6.056 3.741 ( 1.478 -1.923 0.000) 2.425 3.773 ( -6.216 4.353 0.000) 7.589 4.127 ( -2.226 1.225 0.000) 2.541 4.747 ( -1.286 0.582 0.000) 1.412 4.852 ( -2.089 -0.880 0.000) 2.267 4.896 ( 2.682 9.277 0.000) 9.657 5.067 ( -6.991 -3.188 0.000) 7.684 5.125 ( -12.041 -3.100 0.000) 12.434 5.288 ( 4.701 8.368 0.000) 9.598 5.405 ( 10.573 -12.196 0.000) 16.141 5.501 ( 1.115 1.479 0.000) 1.853 5.568 ( 15.804 -3.595 0.000) 16.207 5.691 ( -3.628 -0.181 0.000) 3.633 5.955 ( 2.610 -4.350 0.000) 5.073 6.375 ( -3.134 13.385 0.000) 13.747 6.564 ( -4.126 -9.448 0.000) 10.310 6.689 ( -4.303 3.921 0.000) 5.822 7.207 ( -2.075 5.494 0.000) 5.873 7.413 ( 2.528 0.169 0.000) 2.534 7.639 ( 1.658 -0.536 0.000) 1.742 7.836 ( 5.556 -3.233 0.000) 6.428 8.167 ( 2.110 -2.711 0.000) 3.435 9.266 ( -2.749 2.207 0.000) 3.526 9.580 ( 13.227 -8.414 0.000) 15.676 10.345 ( 0.170 0.641 0.000) 0.663 10.512 ( 4.466 -2.750 0.000) 5.245 10.630 ( -5.322 6.223 0.000) 8.189 10.879 ( -2.412 6.107 0.000) 6.566 10.883 ( 3.127 -6.228 0.000) 6.969 11.027 ( -3.108 2.354 0.000) 3.899 11.081 ( 1.260 -4.384 0.000) 4.562 11.682 ( -8.876 6.771 0.000) 11.164 11.984 ( -9.074 -4.260 0.000) 10.024 12.532 ( -15.318 11.606 0.000) 19.218 12.770 ( -9.736 4.665 0.000) 10.796 13.191 ( -5.142 -5.031 0.000) 7.193 13.319 ( 16.010 -0.231 0.000) 16.012 13.489 ( 10.962 -3.124 0.000) 11.398 13.575 ( -5.406 12.023 0.000) 13.183 13.630 ( 6.896 -7.163 0.000) 9.943 13.764 ( -5.027 -7.131 0.000) 8.725 14.452 ( -5.039 -3.888 0.000) 6.365 14.491 ( -3.373 -3.989 0.000) 5.224 14.664 ( 15.302 4.452 0.000) 15.937 15.495 ( -1.074 0.406 0.000) 1.148 15.642 ( 2.706 -0.341 0.000) 2.728 15.722 ( 0.683 -0.018 0.000) 0.683 18.114 ( 1.906 -1.481 0.000) 2.414 18.368 ( -2.429 1.495 0.000) 2.852 21.493 ( 0.913 2.085 0.000) 2.276 21.587 ( 3.054 -2.473 0.000) 3.930 21.852 ( -6.322 4.594 0.000) 7.815 22.170 ( 6.502 -4.173 0.000) 7.726 26.579 ( -0.259 -1.642 0.000) 1.662 26.656 ( 4.736 -1.433 0.000) 4.948 27.596 ( -6.686 -0.480 0.000) 6.703 27.607 ( -1.175 -0.190 0.000) 1.190 27.631 ( -0.283 3.894 0.000) 3.905 27.659 ( 1.191 -0.596 0.000) 1.332 27.673 ( 0.931 -0.697 0.000) 1.163 28.144 ( -1.555 1.158 0.000) 1.939 28.338 ( 2.671 -1.275 0.000) 2.960 28.479 ( -0.404 0.710 0.000) 0.816 29.101 ( -14.894 3.299 0.000) 15.255 29.704 ( 0.472 -0.251 0.000) 0.535 29.755 ( 19.818 -3.649 0.000) 20.152 29.776 ( 0.169 0.033 0.000) 0.172 30.298 ( -3.483 1.211 0.000) 3.688 30.434 ( 2.320 -1.317 0.000) 2.668 30.786 ( -12.237 9.465 0.000) 15.470 31.427 ( 13.174 -9.126 0.000) 16.027 ======================= Grid point 31 (15/45) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( -0.000 -0.000 0.000) 0.000 1.465 ( -0.000 -0.000 0.000) 0.000 1.725 ( -0.929 -1.858 0.000) 2.078 1.725 ( 0.929 1.858 0.000) 2.078 2.200 ( -3.267 -6.534 0.000) 7.305 2.200 ( 3.267 6.534 0.000) 7.305 2.494 ( -1.935 -3.870 0.000) 4.327 2.494 ( 1.935 3.870 0.000) 4.327 2.526 ( -0.000 -0.000 0.000) 0.000 2.755 ( -0.000 -0.000 0.000) 0.000 3.085 ( -3.611 -7.222 0.000) 8.074 3.085 ( 3.611 7.222 0.000) 8.074 3.685 ( -1.612 -3.224 0.000) 3.604 3.685 ( 1.612 3.224 0.000) 3.604 3.852 ( -0.000 -0.000 0.000) 0.000 4.155 ( -0.000 -0.000 0.000) 0.000 4.766 ( -0.000 -0.000 0.000) 0.000 4.913 ( -1.664 -3.327 0.000) 3.720 4.913 ( 1.663 3.327 0.000) 3.720 5.052 ( 0.000 -0.000 0.000) 0.000 5.244 ( -2.633 -5.267 0.000) 5.888 5.244 ( 2.633 5.267 0.000) 5.888 5.343 ( -4.366 -8.731 0.000) 9.762 5.343 ( 4.366 8.731 0.000) 9.762 5.518 ( -0.000 -0.000 0.000) 0.000 5.811 ( -4.352 -8.703 0.000) 9.731 5.811 ( 4.352 8.703 0.000) 9.731 6.518 ( -2.890 -5.780 0.000) 6.462 6.518 ( 2.890 5.780 0.000) 6.462 6.743 ( -0.000 -0.000 0.000) 0.000 7.318 ( -2.822 -5.645 0.000) 6.311 7.318 ( 2.822 5.645 0.000) 6.311 7.699 ( -2.940 -5.879 0.000) 6.573 7.699 ( 2.940 5.879 0.000) 6.573 8.140 ( 0.000 -0.000 0.000) 0.000 9.302 ( -0.000 -0.000 0.000) 0.000 9.413 ( -0.000 -0.000 0.000) 0.000 10.401 ( -2.482 -4.964 0.000) 5.550 10.401 ( 2.482 4.964 0.000) 5.550 10.761 ( -2.603 -5.207 0.000) 5.822 10.761 ( 2.603 5.207 0.000) 5.822 10.988 ( -2.467 -4.935 0.000) 5.517 10.988 ( 2.467 4.935 0.000) 5.517 11.072 ( -0.000 -0.000 0.000) 0.000 11.929 ( -5.895 -11.790 0.000) 13.182 11.929 ( 5.895 11.790 0.000) 13.182 12.842 ( -5.119 -10.239 0.000) 11.447 12.842 ( 5.119 10.239 0.000) 11.447 13.091 ( -0.000 -0.000 0.000) 0.000 13.207 ( 0.000 -0.000 0.000) 0.000 13.453 ( -3.025 -6.050 0.000) 6.764 13.453 ( 3.025 6.050 0.000) 6.764 13.736 ( -2.629 -5.257 0.000) 5.878 13.736 ( 2.629 5.257 0.000) 5.878 14.448 ( 0.000 -0.000 0.000) 0.000 14.532 ( -1.784 -3.567 0.000) 3.988 14.532 ( 1.784 3.567 0.000) 3.988 15.506 ( -0.000 -0.000 0.000) 0.000 15.618 ( -0.000 -0.000 0.000) 0.000 15.715 ( -0.000 -0.000 0.000) 0.000 18.091 ( -0.000 -0.000 0.000) 0.000 18.396 ( -0.000 -0.000 0.000) 0.000 21.522 ( -1.184 -2.368 0.000) 2.647 21.522 ( 1.184 2.368 0.000) 2.647 22.012 ( -3.768 -7.537 0.000) 8.426 22.012 ( 3.768 7.537 0.000) 8.426 26.590 ( -0.793 -1.587 0.000) 1.774 26.590 ( 0.793 1.587 0.000) 1.774 27.634 ( -0.510 -1.020 0.000) 1.141 27.634 ( 0.510 1.020 0.000) 1.141 27.652 ( 0.000 -0.000 0.000) 0.000 27.654 ( -0.593 -1.185 0.000) 1.325 27.654 ( 0.593 1.185 0.000) 1.325 28.165 ( -0.000 -0.000 0.000) 0.000 28.308 ( -0.000 -0.000 0.000) 0.000 28.486 ( -0.000 -0.000 0.000) 0.000 29.406 ( -7.837 -15.675 0.000) 17.525 29.406 ( 7.837 15.675 0.000) 17.525 29.699 ( -0.000 -0.000 0.000) 0.000 29.774 ( -0.000 -0.000 0.000) 0.000 30.371 ( -1.674 -3.348 0.000) 3.743 30.371 ( 1.674 3.348 0.000) 3.743 31.103 ( -7.887 -15.774 0.000) 17.636 31.103 ( 7.887 15.774 0.000) 17.636 ======================= Grid point 91 (16/45) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.464 ( 0.000 0.000 23.011) 23.011 0.464 ( 0.000 0.000 23.011) 23.011 0.876 ( 0.000 0.000 39.847) 39.847 1.744 ( -0.000 0.000 -10.891) 10.891 1.744 ( 0.000 0.000 -10.891) 10.891 2.163 ( -0.000 -0.000 -3.332) 3.332 2.824 ( -0.000 0.000 2.541) 2.541 2.824 ( -0.000 0.000 2.541) 2.541 2.926 ( 0.000 0.000 -1.399) 1.399 2.926 ( 0.000 0.000 -1.399) 1.399 3.143 ( -0.000 -0.000 2.270) 2.270 3.411 ( 0.000 0.000 1.563) 1.563 3.411 ( -0.000 0.000 1.563) 1.563 3.800 ( -0.000 -0.000 -6.647) 6.647 3.800 ( 0.000 -0.000 -6.647) 6.647 3.931 ( 0.000 0.000 -15.178) 15.178 4.202 ( -0.000 -0.000 6.566) 6.566 4.485 ( 0.000 -0.000 7.733) 7.733 4.485 ( 0.000 0.000 7.733) 7.733 4.713 ( 0.000 -0.000 -3.780) 3.780 4.972 ( 0.000 -0.000 -2.030) 2.030 4.972 ( 0.000 0.000 -2.030) 2.030 5.506 ( -0.000 -0.000 3.154) 3.154 5.506 ( 0.000 0.000 3.154) 3.154 5.805 ( -0.000 0.000 -3.130) 3.130 5.805 ( -0.000 -0.000 -3.130) 3.130 6.250 ( 0.000 0.000 3.791) 3.791 6.759 ( 0.000 0.000 -9.818) 9.818 7.443 ( 0.000 0.000 3.712) 3.712 7.621 ( 0.000 0.000 -1.635) 1.635 7.933 ( 0.000 -0.000 2.368) 2.368 7.933 ( -0.000 -0.000 2.368) 2.368 8.143 ( 0.000 0.000 -2.083) 2.083 8.143 ( 0.000 -0.000 -2.083) 2.083 8.191 ( 0.000 0.000 4.825) 4.825 8.625 ( -0.000 0.000 -4.632) 4.632 9.961 ( -0.000 0.000 3.481) 3.481 9.961 ( 0.000 -0.000 3.481) 3.481 10.375 ( 0.000 0.000 -6.963) 6.963 10.375 ( 0.000 0.000 -6.963) 6.963 10.413 ( 0.000 0.000 17.627) 17.627 10.860 ( 0.000 0.000 2.356) 2.356 10.860 ( 0.000 0.000 2.356) 2.356 10.951 ( -0.000 0.000 1.957) 1.957 10.951 ( -0.000 0.000 1.957) 1.957 11.789 ( 0.000 0.000 -13.901) 13.901 11.971 ( 0.000 0.000 3.823) 3.823 11.971 ( 0.000 0.000 3.823) 3.823 12.352 ( 0.000 0.000 -4.304) 4.304 12.352 ( -0.000 0.000 -4.304) 4.304 13.662 ( -0.000 0.000 2.099) 2.099 13.662 ( -0.000 0.000 2.099) 2.099 13.745 ( -0.000 0.000 8.397) 8.397 13.864 ( 0.000 0.000 -2.410) 2.410 13.864 ( 0.000 0.000 -2.410) 2.410 14.497 ( 0.000 0.000 -8.957) 8.957 15.330 ( 0.000 0.000 1.911) 1.911 15.663 ( 0.000 -0.000 -8.687) 8.687 16.025 ( -0.000 0.000 6.915) 6.915 16.101 ( 0.000 -0.000 2.424) 2.424 18.211 ( 0.000 0.000 1.276) 1.276 18.326 ( -0.000 -0.000 -1.225) 1.225 21.663 ( 0.000 0.000 2.359) 2.359 21.663 ( 0.000 0.000 2.359) 2.359 21.863 ( -0.000 0.000 -2.038) 2.038 21.863 ( 0.000 0.000 -2.038) 2.038 26.698 ( 0.000 -0.000 2.124) 2.124 26.698 ( -0.000 -0.000 2.124) 2.124 26.978 ( 0.000 0.000 -4.679) 4.679 26.978 ( 0.000 0.000 -4.679) 4.679 27.725 ( 0.000 0.000 4.248) 4.248 27.725 ( 0.000 0.000 4.248) 4.248 27.973 ( 0.000 0.000 -1.846) 1.846 27.973 ( -0.000 0.000 -1.846) 1.846 28.471 ( 0.000 0.000 0.560) 0.560 28.536 ( 0.000 -0.000 -0.852) 0.852 29.765 ( -0.000 0.000 0.960) 0.960 29.901 ( 0.000 0.000 -2.235) 2.235 30.134 ( -0.000 0.000 0.698) 0.698 30.134 ( 0.000 0.000 0.698) 0.698 30.196 ( 0.000 0.000 -0.661) 0.661 30.196 ( -0.000 0.000 -0.661) 0.661 31.602 ( -0.000 0.000 5.281) 5.281 32.019 ( -0.000 0.000 -4.059) 4.059 ======================= Grid point 92 (17/45) ======================= q-point: ( 0.11 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( 16.706 9.992 12.702) 23.243 0.780 ( 18.631 10.537 15.779) 26.592 1.112 ( 21.172 12.164 23.523) 33.905 1.709 ( -2.886 -1.880 -9.860) 10.444 1.743 ( -0.384 0.007 -10.245) 10.253 2.126 ( -2.956 -1.722 -3.256) 4.723 2.786 ( -3.855 -1.842 2.628) 5.016 2.833 ( 0.556 -0.106 2.924) 2.978 2.889 ( -3.447 -1.630 0.328) 3.827 2.924 ( -0.278 -0.587 0.412) 0.769 3.139 ( -0.209 -0.117 -1.194) 1.218 3.412 ( 0.050 -0.085 3.785) 3.787 3.474 ( 2.640 1.862 4.546) 5.577 3.726 ( -6.680 -5.105 -11.253) 14.047 3.798 ( -2.005 0.071 -8.127) 8.371 3.881 ( -1.141 -0.661 -7.584) 7.698 4.191 ( 4.641 2.685 4.619) 7.076 4.547 ( 4.727 3.699 7.296) 9.448 4.707 ( 0.105 -0.850 -4.844) 4.919 4.923 ( 11.861 1.385 -9.886) 15.503 4.987 ( 0.848 7.786 -5.195) 9.398 5.061 ( 14.474 6.446 -9.472) 18.460 5.478 ( -1.457 -0.327 3.797) 4.080 5.525 ( 2.182 0.384 3.737) 4.344 5.785 ( -2.267 -0.452 -3.139) 3.899 5.856 ( 4.280 1.917 -3.478) 5.838 6.210 ( -3.799 -2.198 4.870) 6.556 6.659 ( -8.190 -4.684 -6.984) 11.739 7.010 ( -26.175 -15.124 25.944) 39.837 7.264 ( -14.480 -8.592 3.716) 17.242 7.814 ( -9.506 -6.222 2.025) 11.541 7.916 ( -2.863 0.310 2.110) 3.570 8.047 ( -11.390 -8.007 -3.070) 14.257 8.118 ( -3.302 -0.547 -1.672) 3.741 8.225 ( 3.001 0.765 3.998) 5.058 8.719 ( 8.670 4.979 -8.827) 13.337 9.971 ( 0.729 0.512 4.083) 4.179 10.135 ( 13.602 7.669 2.552) 15.822 10.406 ( 2.529 2.404 -6.313) 7.213 10.432 ( 1.605 1.707 13.479) 13.681 10.567 ( 5.265 1.733 -9.268) 10.799 10.866 ( 0.858 -0.592 0.885) 1.367 10.935 ( -1.691 -0.567 2.201) 2.833 10.975 ( 8.360 -0.077 2.518) 8.731 11.056 ( 7.927 10.093 2.409) 13.058 11.568 ( -10.407 -5.863 -11.862) 16.834 11.979 ( 2.459 -2.799 4.950) 6.196 12.333 ( -3.384 11.278 -5.839) 13.143 12.504 ( 17.687 -0.640 -6.138) 18.733 12.719 ( 27.980 17.506 -28.427) 43.559 13.606 ( -1.789 -3.256 5.430) 6.579 13.642 ( -0.878 2.649 2.699) 3.883 13.761 ( 1.990 1.507 6.727) 7.176 13.933 ( 5.439 0.438 -3.189) 6.320 14.053 ( 11.941 8.416 -2.830) 14.880 14.437 ( -5.604 -3.241 -7.602) 9.985 15.335 ( 0.499 0.293 0.663) 0.880 15.534 ( -9.042 -5.225 -4.697) 11.452 15.977 ( -3.820 -2.208 7.563) 8.756 16.062 ( -3.528 -2.033 2.290) 4.671 18.197 ( -0.628 -0.367 0.741) 1.038 18.305 ( -1.707 -0.982 -1.248) 2.331 21.662 ( -0.203 -0.009 2.077) 2.087 21.826 ( -3.262 -1.910 -1.431) 4.042 21.844 ( -1.333 -0.894 -1.764) 2.385 21.971 ( 15.621 9.053 -18.414) 25.788 26.690 ( -0.608 -0.158 2.010) 2.106 26.837 ( 8.048 4.180 -9.528) 13.154 26.954 ( -1.336 -0.198 -5.087) 5.263 27.014 ( 3.151 1.518 -5.299) 6.349 27.710 ( -0.980 -0.707 3.616) 3.813 27.730 ( 0.451 0.425 5.044) 5.082 27.966 ( -0.525 -0.356 -2.574) 2.651 28.015 ( 3.411 1.997 -1.897) 4.384 28.479 ( 0.558 0.315 1.088) 1.262 28.530 ( -0.500 -0.283 -0.227) 0.618 29.528 ( -35.905 -20.702 43.266) 59.914 29.775 ( -0.145 -0.073 2.304) 2.309 29.861 ( -2.694 -1.649 -0.534) 3.203 30.168 ( 2.487 2.399 0.412) 3.480 30.180 ( 2.659 1.097 -1.206) 3.119 30.226 ( 3.088 1.329 -1.869) 3.846 31.447 ( -13.412 -7.751 6.191) 16.682 31.939 ( -4.797 -2.767 -5.902) 8.093 ======================= Grid point 93 (18/45) ======================= q-point: ( 0.22 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( 16.986 11.075 2.785) 20.467 1.131 ( 14.667 8.287 17.830) 24.530 1.629 ( -1.267 0.715 -5.510) 5.698 1.662 ( 21.727 10.469 -0.869) 24.134 1.725 ( -0.143 -0.089 -6.854) 6.856 2.069 ( -1.479 -0.754 -0.282) 1.684 2.666 ( -7.431 -3.672 3.031) 8.826 2.789 ( -6.654 -0.710 0.133) 6.693 2.844 ( 1.552 -1.422 3.781) 4.328 2.896 ( -0.941 -3.031 3.359) 4.621 3.121 ( -2.006 -0.638 -5.438) 5.831 3.413 ( 1.024 -1.163 4.178) 4.456 3.496 ( -11.541 -6.535 -10.180) 16.719 3.532 ( 0.630 3.845 6.664) 7.720 3.754 ( -0.263 -1.281 -4.219) 4.417 3.927 ( 3.233 2.456 -4.453) 6.026 4.364 ( 10.228 5.116 -0.674) 11.456 4.650 ( 0.066 5.707 -1.479) 5.896 4.746 ( 7.177 0.066 0.825) 7.225 4.931 ( 1.215 -5.420 -1.635) 5.790 5.072 ( 0.995 4.576 -2.098) 5.131 5.341 ( 5.486 4.864 -10.595) 12.885 5.513 ( 4.573 1.961 0.720) 5.028 5.573 ( 3.450 -2.113 4.703) 6.204 5.740 ( -3.731 4.492 -4.157) 7.168 5.926 ( 1.727 -1.658 -1.030) 2.606 6.107 ( -4.302 -2.810 4.148) 6.604 6.464 ( -9.449 -2.893 -1.006) 9.933 6.648 ( -8.425 -9.329 11.875) 17.292 6.917 ( -15.149 -7.284 5.174) 17.587 7.550 ( -13.659 -7.176 1.884) 15.544 7.723 ( -13.432 -7.527 -1.822) 15.505 7.891 ( -2.764 -1.687 1.855) 3.732 8.046 ( -4.567 -0.748 -0.463) 4.651 8.281 ( 3.177 -0.140 3.537) 4.756 8.885 ( 6.084 3.113 -10.563) 12.581 9.989 ( 1.006 0.031 4.343) 4.458 10.364 ( 2.217 4.092 -3.920) 6.085 10.465 ( 1.978 0.864 5.267) 5.692 10.568 ( 8.551 11.067 2.066) 14.137 10.667 ( 8.646 0.126 -3.674) 9.395 10.862 ( 0.281 -1.300 -1.286) 1.850 10.888 ( -2.127 -1.224 1.622) 2.942 11.074 ( 7.947 -7.317 1.696) 10.935 11.317 ( -8.181 -2.639 -5.615) 10.268 11.387 ( 10.303 14.578 -1.212) 17.892 11.993 ( 4.058 -4.459 4.921) 7.782 12.416 ( 0.083 12.132 -1.412) 12.215 12.794 ( 11.589 5.421 -10.534) 16.572 13.078 ( 12.125 1.618 -17.937) 21.711 13.580 ( 0.562 -0.915 11.465) 11.515 13.720 ( 3.071 8.326 2.375) 9.187 13.812 ( 1.694 2.283 5.141) 5.875 14.002 ( 5.480 -5.387 -2.993) 8.247 14.256 ( -10.478 -5.793 -3.854) 12.578 14.311 ( 9.010 7.692 -0.231) 11.849 15.326 ( -8.824 -4.363 -3.837) 10.565 15.358 ( 0.361 -0.426 -2.495) 2.557 15.876 ( -4.967 -2.944 5.639) 8.071 15.953 ( -6.221 -3.510 1.928) 7.399 18.193 ( 0.298 -0.022 0.116) 0.321 18.269 ( -1.316 -0.585 -1.121) 1.825 21.647 ( -1.663 -0.583 1.384) 2.241 21.729 ( -5.035 -3.403 -0.069) 6.077 21.811 ( -1.422 -0.415 -0.566) 1.586 22.172 ( 4.122 2.002 -16.299) 16.931 26.684 ( -0.435 0.877 1.710) 1.970 26.843 ( -3.094 -3.069 -3.532) 5.609 27.040 ( 4.954 3.936 -15.795) 17.015 27.096 ( 4.528 1.650 -7.082) 8.566 27.696 ( 0.072 -0.137 1.971) 1.977 27.753 ( 1.516 1.343 6.920) 7.210 27.954 ( -0.353 -0.488 -3.057) 3.116 28.098 ( 3.535 2.018 0.928) 4.175 28.483 ( -0.360 -0.561 2.592) 2.676 28.515 ( -0.970 -0.213 1.179) 1.541 29.002 ( -13.038 -7.289 39.293) 42.036 29.782 ( 0.277 0.259 1.891) 1.928 29.806 ( -2.017 -1.344 0.898) 2.585 30.218 ( 0.512 2.199 -1.883) 2.940 30.253 ( 2.511 2.747 -2.758) 4.632 30.273 ( 2.314 -1.815 -5.453) 6.195 31.081 ( -17.801 -10.357 10.875) 23.290 31.827 ( -5.464 -3.132 -8.302) 10.421 ======================= Grid point 94 (19/45) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.373 ( 10.637 4.601 5.227) 12.713 1.467 ( 13.115 10.708 4.228) 17.451 1.577 ( -1.927 0.324 -2.228) 2.963 1.724 ( 1.309 2.890 1.318) 3.436 1.989 ( 4.304 -2.811 -0.184) 5.144 2.145 ( 8.397 6.072 -2.879) 10.755 2.465 ( -10.940 -5.956 4.319) 13.183 2.719 ( -4.097 5.132 -4.536) 7.981 2.818 ( 1.375 -9.203 2.868) 9.737 2.899 ( 3.335 2.612 4.655) 6.294 3.062 ( -4.367 -0.946 -5.497) 7.084 3.253 ( -8.106 -4.871 -4.785) 10.599 3.428 ( 2.070 -0.995 2.058) 3.084 3.594 ( -0.407 5.725 3.497) 6.721 3.777 ( 3.364 0.020 0.174) 3.368 4.000 ( 3.130 1.378 -2.426) 4.193 4.573 ( 9.215 2.777 -3.337) 10.187 4.712 ( 2.352 6.083 -1.860) 6.782 4.850 ( 2.172 -1.924 3.224) 4.337 4.927 ( 4.666 -1.487 -2.665) 5.575 5.094 ( -2.621 2.477 1.794) 4.028 5.358 ( -4.650 -1.890 -2.745) 5.721 5.560 ( 2.768 -2.502 -1.607) 4.062 5.623 ( 1.987 2.984 2.016) 4.113 5.747 ( -6.022 4.009 0.634) 7.263 5.900 ( 2.845 -2.493 1.459) 4.054 6.024 ( -2.751 -2.436 -0.330) 3.690 6.324 ( -4.599 -2.673 7.188) 8.942 6.484 ( -1.565 -8.224 -1.263) 8.467 6.717 ( -6.208 2.609 2.564) 7.206 7.272 ( -11.835 -5.294 2.141) 13.140 7.463 ( -9.555 -6.113 -2.087) 11.534 7.836 ( -2.375 -0.929 1.915) 3.189 7.963 ( -4.039 -1.379 0.698) 4.325 8.321 ( 1.933 -0.326 3.157) 3.716 8.977 ( 2.978 1.048 -10.796) 11.248 10.001 ( 0.985 -1.328 3.516) 3.885 10.379 ( -1.662 1.516 -5.759) 6.183 10.475 ( -1.547 0.753 2.625) 3.139 10.702 ( -0.966 6.340 5.512) 8.456 10.832 ( 3.872 -2.184 -0.981) 4.552 10.849 ( -0.090 1.123 -1.815) 2.136 10.897 ( -4.016 -0.570 -3.922) 5.642 10.985 ( 4.545 -5.134 -5.998) 9.110 11.347 ( 13.371 -2.354 7.142) 15.341 11.713 ( 9.362 9.470 -4.336) 14.005 12.081 ( 6.763 9.135 4.732) 12.312 12.530 ( 2.947 4.832 0.239) 5.665 12.935 ( 1.370 5.613 -11.379) 12.762 13.290 ( 11.192 0.723 -13.579) 17.612 13.545 ( -4.063 -3.818 9.762) 11.242 13.768 ( -4.300 0.264 6.310) 7.640 13.883 ( -4.157 -1.478 -1.996) 4.842 13.996 ( 2.665 3.404 2.973) 5.247 14.132 ( 7.861 -3.193 4.331) 9.526 14.488 ( 5.340 4.805 0.005) 7.183 15.097 ( -12.242 -6.306 -0.807) 13.795 15.381 ( 1.065 0.664 -4.749) 4.912 15.779 ( -3.389 -2.683 2.274) 4.884 15.810 ( -6.556 -3.110 1.395) 7.389 18.203 ( 1.038 -0.289 0.295) 1.117 18.257 ( -0.299 0.662 -0.758) 1.050 21.580 ( -4.613 -2.439 1.834) 5.531 21.635 ( -2.143 -2.203 0.427) 3.103 21.795 ( -1.036 0.934 0.418) 1.456 22.204 ( 0.410 -0.735 -10.743) 10.776 26.689 ( -0.866 2.044 1.394) 2.621 26.767 ( -2.068 -2.984 -1.209) 3.827 27.129 ( 3.233 1.218 -15.852) 16.224 27.183 ( 3.736 1.858 -10.199) 11.019 27.711 ( 0.947 1.141 -0.015) 1.483 27.805 ( 2.866 1.652 8.506) 9.127 27.950 ( 0.549 -0.161 -0.565) 0.804 28.140 ( -0.116 -0.123 10.239) 10.240 28.456 ( -0.708 -1.944 2.014) 2.887 28.500 ( -1.284 0.869 2.700) 3.114 28.887 ( 0.573 0.672 17.491) 17.513 29.767 ( -1.387 -1.571 0.665) 2.199 29.778 ( -1.545 0.130 1.422) 2.103 30.113 ( -11.109 -6.950 -14.846) 19.802 30.265 ( 0.517 3.106 0.515) 3.191 30.363 ( 5.401 0.551 -0.960) 5.513 30.776 ( -8.690 -5.150 16.773) 19.580 31.710 ( -4.987 -2.815 -9.031) 10.694 ======================= Grid point 95 (20/45) ======================= q-point: ( 0.44 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( 3.568 -1.515 -1.355) 4.107 1.589 ( 1.016 4.086 0.712) 4.270 1.721 ( 6.104 7.991 2.613) 10.390 1.786 ( 1.574 0.563 6.338) 6.554 2.007 ( 3.027 0.332 5.810) 6.559 2.163 ( -6.898 -6.481 0.319) 9.470 2.315 ( -0.465 0.067 2.094) 2.146 2.692 ( -3.113 2.573 -0.904) 4.138 2.752 ( -0.635 -5.247 -4.940) 7.235 2.950 ( -2.784 -0.080 0.346) 2.806 3.010 ( 0.844 0.856 -3.282) 3.495 3.230 ( 4.551 1.509 -3.873) 6.164 3.466 ( 3.434 -0.286 3.212) 4.711 3.593 ( -3.886 1.725 -0.337) 4.265 3.831 ( 1.855 0.355 2.965) 3.516 4.048 ( 1.386 0.463 -0.806) 1.669 4.696 ( 4.419 0.265 1.036) 4.546 4.781 ( -0.942 0.334 1.094) 1.481 4.898 ( 6.103 3.181 0.519) 6.902 4.958 ( 0.289 -1.181 -1.845) 2.210 5.047 ( -4.810 -0.787 -0.880) 4.953 5.251 ( -3.884 -0.097 0.928) 3.995 5.578 ( 0.944 -1.152 -2.402) 2.826 5.624 ( -5.658 -0.037 -3.369) 6.585 5.650 ( 0.090 -1.180 3.414) 3.613 5.942 ( 2.207 -1.941 5.905) 6.596 6.035 ( 1.571 4.016 -3.062) 5.288 6.280 ( 3.721 -5.893 8.661) 11.116 6.397 ( -5.088 1.054 2.422) 5.732 6.708 ( -0.130 2.276 -4.988) 5.484 7.097 ( -4.561 -1.969 2.172) 5.422 7.312 ( -3.557 -2.291 -2.465) 4.897 7.802 ( -0.928 -0.330 1.729) 1.990 7.902 ( -1.684 -0.771 1.495) 2.380 8.340 ( 0.632 -0.138 2.818) 2.891 9.012 ( 0.856 0.174 -10.742) 10.778 9.995 ( 0.198 -1.330 2.479) 2.820 10.347 ( -1.394 -1.208 -5.432) 5.737 10.457 ( -1.518 1.488 -0.474) 2.178 10.716 ( -1.804 -2.432 0.277) 3.041 10.739 ( -4.345 5.124 2.952) 7.338 10.843 ( 1.597 -2.455 -0.415) 2.958 10.885 ( 0.999 -0.812 -1.087) 1.686 11.105 ( 4.176 0.771 -5.373) 6.849 11.537 ( 8.499 -0.875 6.422) 10.688 11.829 ( 1.593 0.642 -1.522) 2.295 12.371 ( 7.978 16.321 0.355) 18.170 12.571 ( 0.991 -4.618 0.643) 4.767 13.029 ( 5.873 5.944 -8.350) 11.813 13.272 ( -12.373 -7.349 -9.315) 17.142 13.507 ( 5.603 0.811 1.126) 5.773 13.619 ( -6.462 -4.079 3.911) 8.585 13.774 ( -2.911 -2.093 1.215) 3.786 14.122 ( 3.004 3.542 11.964) 12.834 14.358 ( 13.101 5.105 -1.406) 14.130 14.575 ( 2.294 -0.063 -1.563) 2.776 14.821 ( -12.605 -5.329 5.831) 14.876 15.399 ( 0.374 0.376 -6.064) 6.087 15.694 ( -2.752 -1.926 1.181) 3.560 15.735 ( -1.255 -0.456 -0.029) 1.335 18.216 ( 0.707 -0.298 0.574) 0.958 18.263 ( -0.053 0.641 -0.449) 0.784 21.499 ( -2.163 -1.250 2.999) 3.903 21.602 ( -0.481 -0.808 0.083) 0.944 21.789 ( -0.632 0.688 0.869) 1.276 22.197 ( -0.033 -0.640 -7.989) 8.014 26.688 ( -1.061 1.298 1.167) 2.042 26.729 ( -0.045 -1.466 0.164) 1.476 27.175 ( 1.377 0.381 -14.232) 14.303 27.239 ( 1.401 0.603 -14.220) 14.302 27.736 ( 0.507 0.927 -1.357) 1.720 27.859 ( 1.603 0.508 4.726) 5.016 27.984 ( 3.094 1.404 11.081) 11.590 28.090 ( -3.949 -1.945 12.038) 12.817 28.443 ( 0.655 -0.997 1.371) 1.817 28.488 ( -1.056 0.767 3.488) 3.724 28.961 ( 3.914 2.343 4.696) 6.546 29.674 ( -6.180 -3.525 -9.230) 11.654 29.753 ( -0.745 0.005 2.020) 2.153 29.917 ( -3.561 -2.436 -4.203) 6.023 30.301 ( 0.748 1.338 1.297) 2.008 30.430 ( 2.052 0.111 -1.046) 2.306 30.670 ( -2.033 -1.161 15.271) 15.449 31.629 ( -2.104 -1.168 -9.268) 9.575 ======================= Grid point 101 (21/45) ======================= q-point: ( 0.11 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( 10.855 16.997 4.607) 20.687 1.044 ( 8.378 14.981 18.837) 25.484 1.509 ( 14.468 25.680 4.367) 29.797 1.664 ( -1.708 -2.108 -7.882) 8.336 1.724 ( -0.569 -1.799 -7.848) 8.072 2.079 ( -1.484 -2.526 -1.534) 3.307 2.710 ( -2.700 -6.119 3.227) 7.427 2.793 ( -3.387 -7.017 2.389) 8.150 2.842 ( -0.762 -0.096 3.345) 3.432 2.927 ( -1.088 0.637 0.362) 1.311 3.133 ( -0.375 -1.032 -4.460) 4.593 3.410 ( -0.562 0.895 5.348) 5.451 3.522 ( 3.375 1.489 5.846) 6.912 3.573 ( -7.070 -11.316 -11.726) 17.764 3.783 ( -1.298 -0.501 -3.442) 3.713 3.871 ( 1.915 1.358 -6.774) 7.169 4.316 ( 5.386 10.156 0.547) 11.509 4.619 ( 5.246 1.666 3.213) 6.373 4.725 ( -0.678 4.440 -2.268) 5.032 4.929 ( -4.321 1.331 -2.928) 5.386 5.072 ( 4.410 1.536 -1.480) 4.898 5.290 ( 6.958 9.726 -16.312) 20.226 5.465 ( 0.161 1.056 5.105) 5.215 5.576 ( 0.358 5.245 1.593) 5.493 5.764 ( 2.509 -3.560 -1.341) 4.557 5.913 ( 0.027 3.779 -3.479) 5.137 6.129 ( -3.323 -5.502 4.832) 8.042 6.514 ( -4.287 -9.672 -4.234) 11.395 6.721 ( -8.978 -11.695 19.390) 24.359 6.991 ( -9.482 -17.290 3.568) 20.040 7.661 ( -6.470 -11.318 1.644) 13.140 7.798 ( -6.134 -13.708 -1.016) 15.052 7.884 ( -3.291 -3.515 1.540) 5.056 8.078 ( -0.376 -4.362 -2.233) 4.915 8.251 ( -0.903 2.105 4.721) 5.247 8.858 ( 4.345 8.012 -10.517) 13.917 9.978 ( -0.194 0.156 4.783) 4.790 10.371 ( 8.251 12.125 2.319) 14.848 10.432 ( 2.498 3.832 -4.224) 6.227 10.484 ( 4.895 1.922 5.094) 7.322 10.674 ( 1.793 7.235 -7.274) 10.415 10.832 ( -2.703 -1.233 0.916) 3.109 10.915 ( -0.213 -1.464 1.834) 2.356 11.038 ( -6.724 8.869 6.453) 12.865 11.257 ( 16.187 8.508 -0.179) 18.288 11.394 ( -6.517 -11.174 -8.552) 15.507 12.066 ( -3.896 12.294 5.521) 14.029 12.360 ( 15.054 -6.504 -4.166) 16.920 12.681 ( 2.474 14.961 -9.173) 17.723 13.034 ( 4.174 12.349 -21.171) 24.862 13.596 ( -2.074 2.700 8.662) 9.307 13.661 ( 7.228 -0.797 4.807) 8.717 13.792 ( 1.127 1.607 4.983) 5.356 14.023 ( -2.167 8.425 -3.807) 9.496 14.221 ( 6.628 5.408 -2.002) 8.785 14.322 ( -4.041 -6.975 -3.919) 8.963 15.346 ( 0.535 0.397 -1.481) 1.624 15.387 ( -5.271 -8.668 -4.240) 10.996 15.906 ( -2.872 -4.911 6.394) 8.559 15.987 ( -3.226 -5.660 2.047) 6.829 18.191 ( -0.178 -0.149 0.224) 0.323 18.278 ( -0.724 -1.393 -1.212) 1.983 21.663 ( 0.204 -0.246 1.562) 1.594 21.760 ( -3.016 -4.604 -0.397) 5.518 21.816 ( -1.021 -2.079 -0.931) 2.497 22.137 ( 3.182 5.907 -18.048) 19.255 26.668 ( -0.343 -1.738 2.023) 2.689 26.892 ( -3.374 -3.002 -3.736) 5.861 26.976 ( 5.085 6.168 -14.130) 16.234 27.088 ( 2.489 5.288 -8.034) 9.935 27.685 ( -0.954 -1.419 2.706) 3.201 27.756 ( 1.539 2.106 6.363) 6.877 27.960 ( -0.351 -0.237 -3.462) 3.488 28.073 ( 2.168 3.729 -0.359) 4.328 28.484 ( -0.187 -0.059 2.154) 2.163 28.520 ( -0.298 -0.768 0.813) 1.157 29.092 ( -10.523 -18.499 43.971) 48.851 29.780 ( 0.250 0.331 1.928) 1.972 29.818 ( -1.468 -2.266 0.628) 2.772 30.176 ( 1.560 1.203 0.614) 2.063 30.249 ( 0.947 1.353 -7.046) 7.237 30.293 ( 2.402 5.815 -1.523) 6.473 31.186 ( -10.490 -18.078 9.057) 22.779 31.851 ( -3.541 -6.159 -7.735) 10.503 ======================= Grid point 102 (22/45) ======================= q-point: ( 0.22 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.256 ( 8.851 7.067 6.219) 12.921 1.348 ( 12.742 11.385 7.425) 18.631 1.609 ( -1.144 -0.085 -5.074) 5.202 1.715 ( 1.807 0.451 -1.448) 2.359 1.929 ( 5.036 10.072 -4.418) 12.097 2.085 ( 6.206 5.430 1.213) 8.335 2.576 ( -7.298 -5.232 3.966) 9.816 2.676 ( 0.129 -9.580 2.044) 9.796 2.808 ( -1.969 -2.122 2.259) 3.672 2.913 ( -1.747 4.140 -0.239) 4.500 3.090 ( -2.210 -4.246 -4.275) 6.418 3.317 ( -8.236 -10.979 -5.864) 14.925 3.437 ( -0.356 4.408 1.984) 4.847 3.623 ( 5.413 3.358 6.978) 9.448 3.762 ( -1.822 2.381 -1.819) 3.506 3.947 ( 4.487 1.380 -5.068) 6.909 4.514 ( 5.391 9.861 -2.765) 11.573 4.712 ( 5.426 0.925 -5.656) 7.893 4.817 ( 4.306 7.721 3.943) 9.680 4.870 ( -2.917 -0.874 0.030) 3.045 5.125 ( 1.276 0.776 0.494) 1.573 5.391 ( 0.133 0.352 -5.167) 5.181 5.504 ( 2.014 1.785 3.225) 4.200 5.614 ( 0.347 0.170 -2.871) 2.897 5.816 ( 5.039 -0.379 2.673) 5.717 5.865 ( -5.332 -2.886 3.488) 6.995 6.032 ( -3.629 -4.010 -0.199) 5.412 6.407 ( -15.326 -9.596 9.930) 20.629 6.433 ( 3.270 -3.919 -7.072) 8.721 6.777 ( -2.915 -6.164 4.422) 8.127 7.423 ( -10.558 -7.061 1.565) 12.798 7.559 ( -8.744 -7.878 -1.511) 11.866 7.819 ( -0.716 -5.330 1.838) 5.683 8.006 ( -2.995 -4.310 -2.004) 5.618 8.262 ( 1.643 -0.896 5.680) 5.981 8.977 ( 2.007 5.861 -11.012) 12.634 9.958 ( -0.565 -3.361 5.410) 6.394 10.456 ( -0.975 -0.594 5.124) 5.249 10.513 ( -1.422 6.365 -9.110) 11.204 10.686 ( 12.212 0.873 -2.470) 12.490 10.772 ( -0.986 0.108 1.700) 1.968 10.802 ( 5.246 6.146 -5.319) 9.674 10.896 ( -2.148 2.308 1.965) 3.715 11.027 ( -5.437 1.450 -1.115) 5.736 11.209 ( -0.353 -2.839 6.387) 6.998 11.606 ( 13.949 8.904 -1.917) 16.659 12.165 ( 0.359 18.217 4.046) 18.665 12.521 ( 6.532 0.018 -3.723) 7.518 12.931 ( 12.394 7.659 -9.699) 17.502 13.120 ( 1.065 3.939 -12.813) 13.447 13.591 ( -3.576 0.466 10.233) 10.850 13.789 ( 3.923 -0.739 2.275) 4.595 13.842 ( 7.884 -1.877 7.410) 10.981 13.996 ( -8.411 1.522 -4.208) 9.527 14.115 ( -4.125 -2.687 0.553) 4.954 14.425 ( 6.808 3.472 1.187) 7.734 15.190 ( -7.952 -9.421 -2.593) 12.598 15.372 ( 0.870 1.148 -3.950) 4.205 15.807 ( -3.588 -3.975 3.470) 6.381 15.863 ( -4.737 -5.532 1.677) 7.474 18.184 ( -0.065 -0.989 0.634) 1.177 18.273 ( 0.247 1.244 -1.278) 1.800 21.643 ( -4.216 -0.799 1.138) 4.440 21.655 ( -2.662 -3.394 0.828) 4.392 21.797 ( 0.763 -0.903 -0.093) 1.186 22.181 ( 0.380 -0.943 -12.321) 12.363 26.659 ( 1.822 -2.849 1.956) 3.906 26.800 ( -4.045 -2.716 -1.975) 5.257 27.094 ( 3.498 3.795 -14.971) 15.836 27.176 ( 2.036 5.105 -10.399) 11.762 27.673 ( 1.398 -1.570 1.620) 2.654 27.811 ( 1.556 3.921 8.269) 9.282 27.952 ( -0.494 0.315 -3.603) 3.650 28.133 ( 1.366 1.428 6.829) 7.110 28.461 ( -1.564 -1.325 3.075) 3.695 28.514 ( 0.094 -0.092 2.224) 2.228 28.897 ( -2.051 -2.573 24.667) 24.886 29.770 ( -0.916 -1.690 1.713) 2.574 29.795 ( -0.294 0.350 1.834) 1.890 30.171 ( -5.409 -7.689 -13.484) 16.438 30.242 ( 2.254 0.156 -0.610) 2.340 30.393 ( 0.965 9.399 -1.856) 9.629 30.853 ( -9.805 -11.742 15.480) 21.763 31.719 ( -3.830 -8.253 -8.449) 12.416 ======================= Grid point 103 (23/45) ======================= q-point: ( 0.33 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.405 ( 6.069 -0.823 2.620) 6.661 1.563 ( 4.700 -0.566 -3.784) 6.060 1.678 ( 6.575 7.422 5.646) 11.410 1.797 ( 2.153 3.624 4.266) 5.997 1.945 ( 1.946 -0.382 2.851) 3.472 2.237 ( -1.433 4.434 -4.185) 6.263 2.383 ( -9.197 -2.620 6.745) 11.702 2.639 ( 3.520 -7.726 -1.959) 8.713 2.756 ( -1.311 -1.776 -0.703) 2.317 2.970 ( 0.299 -4.310 -5.566) 7.046 2.992 ( -1.966 1.767 -0.178) 2.649 3.154 ( 2.106 -5.469 -1.031) 5.951 3.481 ( -1.291 6.596 0.831) 6.773 3.707 ( -3.551 5.227 3.701) 7.323 3.782 ( 4.276 0.246 1.222) 4.454 4.026 ( 2.750 2.123 -2.666) 4.380 4.646 ( 3.453 4.818 -2.235) 6.336 4.797 ( -1.280 0.407 1.830) 2.270 4.881 ( 5.194 7.053 -1.879) 8.958 4.940 ( 1.706 4.252 -0.340) 4.594 5.132 ( -2.609 1.597 2.324) 3.842 5.348 ( -5.492 1.487 -2.195) 6.099 5.521 ( 1.398 -4.371 -1.669) 4.883 5.583 ( 1.411 -6.365 1.035) 6.601 5.709 ( -6.586 -6.233 0.204) 9.070 5.876 ( 4.725 -9.098 8.335) 13.213 5.994 ( 2.760 1.622 4.978) 5.919 6.158 ( -5.830 -1.725 0.872) 6.142 6.507 ( 2.644 3.643 -5.769) 7.317 6.714 ( -0.944 -2.521 -0.984) 2.866 7.216 ( -9.314 -0.948 1.718) 9.518 7.386 ( -6.442 -1.574 -1.971) 6.918 7.761 ( 0.552 -6.092 1.649) 6.335 7.921 ( -1.960 -3.961 -0.828) 4.497 8.282 ( 2.672 -2.714 5.327) 6.549 9.040 ( -0.302 4.881 -11.071) 12.103 9.903 ( 1.319 -8.238 5.871) 10.201 10.404 ( -2.093 -2.003 3.597) 4.619 10.512 ( -4.110 4.112 -8.350) 10.174 10.697 ( -1.409 -6.049 -0.625) 6.242 10.816 ( -1.959 -1.265 0.378) 2.362 10.881 ( 0.538 3.399 -0.970) 3.575 10.917 ( -3.584 4.099 -2.536) 6.006 11.005 ( 7.253 5.237 -4.398) 9.969 11.349 ( 10.649 4.365 10.978) 15.905 11.856 ( 5.357 10.438 -2.337) 11.963 12.431 ( 8.361 19.617 0.818) 21.341 12.567 ( -2.446 1.655 -2.456) 3.841 13.074 ( -2.687 7.648 -7.593) 11.107 13.274 ( 12.926 -2.310 -11.140) 17.219 13.452 ( -8.078 -6.081 3.696) 10.765 13.666 ( -9.244 -11.594 -0.307) 14.831 13.790 ( -1.686 -2.192 5.620) 6.263 14.082 ( 6.254 -2.025 11.220) 13.004 14.189 ( 10.219 11.364 0.430) 15.290 14.524 ( 3.458 -0.598 -1.025) 3.656 14.943 ( -10.540 -10.070 2.104) 14.728 15.392 ( 0.616 0.122 -6.104) 6.137 15.713 ( -3.236 -3.751 1.317) 5.126 15.765 ( -2.567 -1.401 0.934) 3.070 18.177 ( 1.016 -1.886 1.417) 2.568 18.297 ( -0.244 2.892 -1.300) 3.180 21.540 ( -4.210 -1.632 2.611) 5.216 21.617 ( -1.298 -0.123 0.585) 1.429 21.806 ( -0.324 0.704 -0.028) 0.776 22.165 ( 0.896 -3.248 -8.297) 8.955 26.670 ( 2.894 -3.238 1.437) 4.574 26.717 ( -2.707 -2.790 0.126) 3.889 27.170 ( 1.643 3.523 -14.739) 15.243 27.242 ( 0.807 3.457 -13.113) 13.585 27.693 ( 2.575 -2.144 0.133) 3.353 27.873 ( 0.749 4.360 7.736) 8.911 27.961 ( 1.282 1.314 1.308) 2.254 28.128 ( -2.254 -1.226 14.383) 14.611 28.428 ( -0.594 -0.978 2.561) 2.805 28.518 ( -0.498 1.101 2.916) 3.156 28.932 ( 3.670 4.598 7.290) 9.367 29.730 ( -3.332 -2.402 -1.262) 4.297 29.776 ( -2.634 -0.828 0.161) 2.766 29.927 ( -6.112 -11.655 -10.620) 16.911 30.292 ( 1.741 1.744 1.780) 3.040 30.493 ( -1.172 11.075 -2.092) 11.332 30.678 ( -2.992 -5.099 15.646) 16.726 31.590 ( -0.702 -9.820 -8.609) 13.078 ======================= Grid point 104 (24/45) ======================= q-point: ( 0.44 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.466 ( 5.011 -4.471 2.038) 7.018 1.574 ( -0.399 -3.764 -4.378) 5.788 1.731 ( -4.548 -3.940 4.757) 7.670 1.836 ( 3.102 2.409 7.298) 8.288 2.077 ( -11.500 -2.628 2.545) 12.068 2.112 ( 8.205 9.833 5.374) 13.888 2.350 ( -0.264 3.466 0.486) 3.510 2.604 ( 1.286 -6.436 -3.874) 7.621 2.753 ( 2.208 0.887 -2.162) 3.215 2.900 ( 0.936 -3.411 -1.414) 3.809 2.966 ( 0.603 -5.940 0.590) 6.000 3.244 ( 3.967 -1.531 -4.790) 6.405 3.514 ( -1.750 5.621 1.453) 6.064 3.646 ( -6.671 3.500 -0.099) 7.534 3.839 ( 1.112 0.378 3.958) 4.128 4.065 ( -0.265 1.183 -1.785) 2.158 4.752 ( 2.040 5.833 3.380) 7.043 4.769 ( -1.217 0.193 2.536) 2.819 4.931 ( 0.176 -1.004 -0.272) 1.055 5.028 ( -8.355 -1.359 -2.991) 8.978 5.063 ( 0.837 11.223 -1.455) 11.348 5.252 ( -5.166 -1.044 2.628) 5.889 5.527 ( 4.307 -3.010 -3.135) 6.118 5.563 ( 0.285 -6.161 -2.741) 6.749 5.621 ( 4.579 -0.871 2.298) 5.197 5.882 ( 8.547 -14.063 6.845) 17.823 6.045 ( -1.319 5.058 5.996) 7.954 6.137 ( 1.818 -0.110 -1.731) 2.512 6.544 ( -3.414 6.074 -1.252) 7.079 6.675 ( -0.260 -4.713 -4.838) 6.759 7.123 ( -3.361 4.112 1.894) 5.638 7.327 ( -1.650 3.529 -2.543) 4.652 7.732 ( 2.968 -5.744 1.729) 6.692 7.883 ( 1.199 -2.297 -0.225) 2.601 8.296 ( 2.506 -3.379 4.852) 6.422 9.064 ( -2.037 4.259 -11.282) 12.230 9.882 ( 6.478 -8.202 6.395) 12.252 10.382 ( 1.327 -1.656 3.650) 4.222 10.475 ( -5.588 6.075 -6.862) 10.734 10.621 ( 1.216 -8.035 -0.978) 8.185 10.758 ( -3.135 3.874 1.189) 5.124 10.903 ( -1.615 1.987 -2.142) 3.338 10.947 ( -0.817 4.546 -0.738) 4.677 11.106 ( 2.056 -0.589 -4.260) 4.767 11.542 ( 5.620 4.852 7.254) 10.381 11.965 ( -4.899 8.825 -3.278) 10.612 12.438 ( -11.310 -3.856 2.324) 12.173 12.674 ( -2.247 11.256 -0.109) 11.479 13.129 ( -4.624 -2.753 -8.546) 10.099 13.158 ( 0.300 3.223 -7.697) 8.350 13.485 ( 8.266 -5.273 -5.895) 11.440 13.547 ( 2.447 -1.410 4.423) 5.247 13.744 ( -0.421 -0.432 6.554) 6.582 14.106 ( 0.439 -4.649 12.675) 13.508 14.443 ( 0.622 0.636 -5.329) 5.403 14.563 ( 7.046 1.723 -1.338) 7.376 14.709 ( -3.232 -6.186 8.937) 11.340 15.394 ( 0.227 -0.816 -7.368) 7.416 15.665 ( 0.726 -0.859 1.091) 1.567 15.739 ( -0.548 0.715 0.447) 1.006 18.180 ( 1.683 -2.306 1.724) 3.334 18.307 ( -1.912 2.780 -1.207) 3.584 21.496 ( -0.503 0.894 3.207) 3.367 21.614 ( 0.190 1.256 0.372) 1.324 21.790 ( -1.886 0.212 0.321) 1.925 22.165 ( 2.572 -2.785 -7.215) 8.150 26.659 ( -0.316 -3.545 1.513) 3.867 26.695 ( 2.891 -1.874 0.527) 3.485 27.207 ( -1.037 2.440 -14.186) 14.432 27.267 ( -0.733 1.953 -14.831) 14.977 27.699 ( 1.292 -3.374 -0.846) 3.711 27.904 ( -1.310 3.044 2.490) 4.145 28.022 ( 0.710 2.010 19.306) 19.424 28.056 ( -1.240 -1.217 5.438) 5.709 28.428 ( 1.400 -0.613 3.549) 3.864 28.511 ( -1.918 1.559 3.250) 4.083 29.016 ( -2.027 3.451 1.243) 4.191 29.615 ( 1.104 -2.493 -11.583) 11.899 29.746 ( -0.055 -0.730 1.592) 1.752 29.859 ( 2.581 -3.445 -0.586) 4.344 30.315 ( -1.322 1.359 2.791) 3.374 30.546 ( -5.079 10.187 -2.040) 11.565 30.631 ( 1.621 -2.803 13.880) 14.253 31.533 ( 4.864 -8.581 -8.710) 13.159 ======================= Grid point 106 (25/45) ======================= q-point: (-0.44 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( -2.620 -8.208 4.227) 9.597 1.515 ( -2.313 -3.711 -1.382) 4.586 1.605 ( -6.241 -0.441 1.503) 6.434 1.770 ( -8.008 -0.338 7.590) 11.038 2.007 ( 2.890 -1.399 3.278) 4.588 2.277 ( -6.195 3.820 -5.948) 9.399 2.373 ( 5.742 6.136 4.434) 9.501 2.584 ( 3.741 -6.197 -3.295) 7.954 2.849 ( 4.623 0.291 2.738) 5.380 2.906 ( 1.783 -0.596 1.220) 2.241 2.973 ( 6.081 -1.803 -3.269) 7.136 3.202 ( -1.283 -2.492 -3.758) 4.688 3.511 ( -4.124 4.411 2.487) 6.531 3.594 ( -3.775 1.629 -0.936) 4.216 3.826 ( -2.267 -0.277 3.042) 3.804 4.036 ( -3.128 -1.154 -2.892) 4.413 4.710 ( -4.799 0.269 -1.658) 5.084 4.757 ( -9.590 0.085 0.361) 9.597 4.910 ( -0.783 -0.167 0.309) 0.859 4.974 ( -0.025 2.645 3.016) 4.012 5.050 ( -3.014 -1.408 1.058) 3.491 5.296 ( 6.170 4.901 -1.241) 7.977 5.558 ( 3.631 -3.206 -4.474) 6.594 5.624 ( 6.850 1.447 1.379) 7.135 5.644 ( -3.154 -0.574 2.362) 3.982 5.870 ( 5.164 -10.039 -0.755) 11.314 6.078 ( -0.589 5.026 3.227) 6.001 6.183 ( 5.039 -0.797 1.622) 5.353 6.549 ( 2.513 -1.786 -0.101) 3.085 6.620 ( -2.430 0.730 0.077) 2.539 7.189 ( 5.079 6.677 1.964) 8.616 7.398 ( 4.731 5.561 -2.485) 7.713 7.752 ( 4.977 -3.992 1.875) 6.650 7.914 ( 3.734 -0.354 -0.429) 3.775 8.299 ( 1.714 -3.358 4.688) 6.016 9.051 ( -3.873 2.946 -11.456) 12.446 9.942 ( 6.644 -4.841 5.771) 10.044 10.403 ( 3.531 -1.899 -0.024) 4.010 10.452 ( -5.034 6.780 -1.993) 8.676 10.609 ( 4.124 -3.952 2.312) 6.162 10.808 ( 3.017 5.698 -1.683) 6.663 10.887 ( -1.082 0.541 -3.299) 3.514 10.935 ( -4.307 1.342 -0.514) 4.541 11.070 ( -3.278 -2.846 -3.626) 5.656 11.571 ( -7.351 2.751 3.966) 8.794 11.793 ( -15.180 -9.683 -2.566) 18.187 12.237 ( -11.360 8.695 4.026) 14.861 12.602 ( -9.667 -1.481 2.405) 10.071 12.957 ( -5.322 -1.217 -11.739) 12.946 13.338 ( 2.140 -1.521 -16.424) 16.633 13.538 ( 4.378 3.948 5.184) 7.851 13.648 ( 8.191 -0.201 7.320) 10.987 13.806 ( 7.423 0.837 0.303) 7.476 13.998 ( -5.452 -7.600 12.955) 15.978 14.308 ( -9.132 -0.718 -2.204) 9.422 14.516 ( -4.526 -5.314 1.227) 7.087 14.915 ( 15.826 4.412 2.084) 16.561 15.388 ( -0.264 -0.496 -6.677) 6.701 15.723 ( 5.701 0.923 1.119) 5.882 15.757 ( 1.628 1.534 1.282) 2.579 18.186 ( 1.450 -1.980 1.296) 2.775 18.289 ( -2.699 1.829 -1.115) 3.445 21.540 ( 3.384 2.731 2.578) 5.055 21.639 ( 0.735 1.971 0.262) 2.120 21.767 ( -0.166 -0.678 0.721) 1.004 22.186 ( 2.278 -1.845 -8.791) 9.267 26.636 ( 1.272 -3.071 1.993) 3.875 26.738 ( 3.639 -0.252 -0.730) 3.720 27.181 ( -3.531 0.340 -15.466) 15.868 27.249 ( -3.540 1.258 -12.172) 12.738 27.680 ( 0.614 -3.275 -0.240) 3.340 27.877 ( -4.602 1.309 9.098) 10.280 27.969 ( -1.755 -0.382 1.649) 2.438 28.123 ( 2.785 1.414 13.396) 13.755 28.456 ( 2.257 -0.144 3.498) 4.165 28.489 ( -1.929 1.131 2.054) 3.036 28.929 ( -6.069 -0.964 7.044) 9.348 29.738 ( 4.773 2.003 -1.987) 5.544 29.754 ( 2.035 1.200 -0.805) 2.496 29.939 ( 12.391 -0.223 -9.483) 15.605 30.277 ( -3.313 -0.260 2.733) 4.303 30.511 ( -8.240 5.934 -1.842) 10.320 30.681 ( 5.901 0.411 15.122) 16.238 31.588 ( 8.894 -4.371 -8.714) 13.197 ======================= Grid point 107 (26/45) ======================= q-point: (-0.33 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.258 ( -12.008 -4.818 3.060) 13.295 1.322 ( -14.148 -3.300 11.483) 18.518 1.600 ( 1.579 1.753 -5.680) 6.151 1.696 ( -0.516 -0.032 -0.501) 0.720 2.008 ( -20.951 -5.914 -4.557) 22.241 2.043 ( -0.080 1.311 1.527) 2.014 2.569 ( 8.362 3.919 3.913) 10.030 2.639 ( 8.708 -1.520 -0.098) 8.841 2.848 ( 1.067 -3.126 3.502) 4.814 2.939 ( -1.645 2.351 0.692) 2.952 3.073 ( 5.417 1.036 -4.224) 6.947 3.316 ( 13.493 1.630 -5.699) 14.737 3.470 ( -4.406 0.699 2.854) 5.296 3.542 ( -2.981 2.087 2.821) 4.604 3.788 ( -1.988 0.911 0.896) 2.363 3.949 ( -4.316 -3.499 -5.549) 7.852 4.541 ( -13.678 -1.371 -1.936) 13.882 4.645 ( -2.773 -0.019 -3.381) 4.373 4.846 ( -7.325 -1.817 4.007) 8.545 4.944 ( 1.865 -2.766 -0.848) 3.442 5.079 ( -0.221 2.534 0.317) 2.563 5.378 ( -1.489 0.570 -5.603) 5.825 5.540 ( -3.736 -4.044 6.573) 8.574 5.627 ( 5.943 -0.344 -5.862) 8.355 5.699 ( -3.854 4.908 -0.315) 6.248 5.902 ( 6.161 -1.521 3.043) 7.037 6.086 ( -0.604 -0.841 -1.545) 1.860 6.318 ( 9.173 4.054 0.011) 10.029 6.584 ( 8.254 -7.457 6.900) 13.090 6.705 ( 9.036 6.465 3.513) 11.653 7.401 ( 12.239 6.680 1.932) 14.076 7.570 ( 10.476 3.337 -1.731) 11.130 7.812 ( 5.341 -1.730 1.908) 5.930 7.988 ( 4.569 1.272 -1.252) 4.905 8.286 ( 0.303 -3.062 4.749) 5.659 8.986 ( -6.331 0.677 -11.243) 12.921 9.976 ( 2.062 -2.466 4.828) 5.800 10.422 ( -4.052 6.297 -5.250) 9.145 10.467 ( 2.117 0.054 4.220) 4.722 10.621 ( -3.452 -1.250 3.498) 5.071 10.804 ( -6.989 -2.629 -2.824) 7.983 10.851 ( -2.051 -2.894 -2.961) 4.621 10.895 ( -1.080 1.790 -1.231) 2.426 11.102 ( 9.274 3.054 -6.134) 11.531 11.360 ( -8.605 -17.138 5.594) 19.977 11.455 ( -17.570 5.260 0.633) 18.352 12.233 ( -7.667 18.575 0.240) 20.097 12.368 ( -9.638 -11.163 3.477) 15.152 12.876 ( -5.897 -1.096 -13.146) 14.450 13.230 ( -7.132 -5.955 -14.834) 17.503 13.618 ( -0.568 4.375 8.578) 9.645 13.708 ( -1.448 -4.298 7.585) 8.837 13.818 ( -2.964 -1.472 7.473) 8.173 14.058 ( 14.472 2.712 -2.957) 15.017 14.176 ( -6.980 -1.365 -3.566) 7.956 14.385 ( -6.366 -2.729 2.890) 7.505 15.183 ( 12.475 2.647 -2.575) 13.010 15.374 ( -1.150 -0.195 -4.164) 4.324 15.812 ( 4.759 0.775 3.493) 5.954 15.859 ( 7.584 1.656 1.679) 7.942 18.189 ( 0.671 -0.925 0.524) 1.257 18.268 ( -1.011 0.857 -1.130) 1.742 21.632 ( 3.176 2.626 1.278) 4.315 21.676 ( 2.959 0.780 0.650) 3.128 21.778 ( 1.865 -0.105 0.130) 1.873 22.192 ( 0.020 -1.486 -12.586) 12.674 26.641 ( 1.973 -1.520 2.035) 3.216 26.811 ( 4.518 1.171 -2.268) 5.189 27.098 ( -5.829 -1.455 -15.516) 16.638 27.181 ( -5.356 0.476 -9.576) 10.983 27.669 ( 1.125 -1.707 1.187) 2.365 27.808 ( -4.371 0.771 8.807) 9.862 27.957 ( -0.189 0.226 -3.313) 3.326 28.134 ( -1.925 -0.544 6.550) 6.848 28.477 ( 0.812 -0.703 3.111) 3.291 28.498 ( 1.226 1.317 2.287) 2.910 28.892 ( 3.314 0.772 24.370) 24.607 29.770 ( 1.743 -0.165 2.069) 2.710 29.793 ( 0.323 0.660 0.998) 1.240 30.176 ( 9.329 0.122 -12.808) 15.846 30.224 ( -1.594 0.168 -0.543) 1.692 30.408 ( -8.496 2.399 -1.807) 9.011 30.856 ( 14.943 2.506 15.330) 21.554 31.718 ( 9.116 -0.766 -8.511) 12.495 ======================= Grid point 112 (27/45) ======================= q-point: ( 0.22 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( 0.426 2.452 4.202) 4.883 1.480 ( 4.129 3.118 0.265) 5.181 1.640 ( 4.259 2.878 0.101) 5.142 1.782 ( 5.265 6.559 7.093) 11.002 1.959 ( -4.026 -1.646 0.993) 4.462 2.288 ( 3.308 10.330 -5.131) 11.999 2.465 ( -2.049 -7.462 3.547) 8.512 2.542 ( 0.191 -2.571 0.120) 2.581 2.761 ( -5.125 -2.344 2.994) 6.382 2.940 ( -3.306 -7.505 -3.288) 8.836 3.002 ( 3.309 -1.457 -1.345) 3.858 3.130 ( -6.798 -4.461 -2.468) 8.498 3.559 ( 1.623 6.474 1.937) 6.949 3.663 ( 8.159 2.022 1.320) 8.508 3.808 ( -1.624 1.946 3.317) 4.175 4.012 ( 2.111 4.675 -5.525) 7.539 4.677 ( 0.301 6.447 -1.976) 6.750 4.796 ( 8.239 8.463 -4.367) 12.593 4.870 ( -2.297 0.621 2.749) 3.635 4.983 ( 2.346 9.498 3.268) 10.315 5.095 ( 4.387 -4.431 3.326) 7.067 5.380 ( 0.453 -3.859 -2.571) 4.659 5.522 ( -3.721 -6.699 -4.770) 9.027 5.567 ( -4.374 4.957 2.945) 7.237 5.684 ( -0.728 -9.053 4.800) 10.273 5.777 ( -4.808 -9.674 2.348) 11.055 6.011 ( -3.531 1.339 4.473) 5.854 6.325 ( -4.510 2.324 -6.275) 8.069 6.397 ( 3.957 -1.269 -1.423) 4.393 6.694 ( 0.934 -2.844 0.747) 3.085 7.289 ( -1.486 -5.972 1.517) 6.338 7.450 ( -3.698 -4.035 -1.780) 5.756 7.713 ( -2.147 -5.255 1.310) 5.826 7.900 ( -3.147 -5.959 -2.732) 7.272 8.254 ( -1.082 -0.245 7.294) 7.378 9.078 ( 1.822 4.284 -11.697) 12.590 9.867 ( -5.569 -6.095 8.984) 12.202 10.400 ( -2.205 -4.279 3.333) 5.855 10.525 ( 2.114 -2.830 -6.777) 7.642 10.681 ( 8.564 -2.573 2.798) 9.369 10.783 ( -5.564 4.384 -3.271) 7.802 10.919 ( 0.347 3.511 -2.337) 4.232 10.961 ( 5.103 -1.221 -2.335) 5.743 11.002 ( -3.903 1.993 -2.983) 5.301 11.409 ( -3.317 20.128 7.829) 21.850 11.800 ( 13.350 10.543 -1.573) 17.083 12.440 ( 7.365 5.124 1.982) 9.189 12.588 ( 9.952 12.824 -0.336) 16.236 13.000 ( 9.598 0.579 -10.568) 14.288 13.244 ( -4.697 7.135 -11.311) 14.174 13.536 ( -8.320 -7.249 0.906) 11.072 13.681 ( -4.910 -11.777 -0.157) 12.760 13.805 ( -1.643 -0.772 6.804) 7.042 13.932 ( 4.483 0.523 14.429) 15.119 14.257 ( -1.096 9.455 -3.656) 10.196 14.466 ( 3.054 2.135 2.080) 4.268 14.971 ( -6.749 -13.718 0.764) 15.308 15.385 ( 0.191 -0.015 -6.737) 6.740 15.727 ( -3.116 -4.614 1.514) 5.770 15.777 ( -1.174 -2.672 1.543) 3.302 18.162 ( -0.998 -1.098 1.842) 2.365 18.310 ( 1.684 2.382 -1.590) 3.322 21.578 ( -1.797 -3.521 2.253) 4.550 21.635 ( -2.354 -1.257 1.262) 2.952 21.793 ( 3.118 0.944 -0.502) 3.296 22.147 ( -2.754 -2.423 -8.808) 9.541 26.612 ( 0.314 -1.638 2.363) 2.893 26.730 ( -2.924 -4.108 -0.682) 5.088 27.180 ( 2.047 4.401 -15.472) 16.215 27.260 ( 1.502 3.432 -12.063) 12.632 27.651 ( 0.264 -0.606 0.444) 0.797 27.890 ( 2.434 4.432 12.291) 13.291 27.962 ( -0.010 0.725 -4.715) 4.770 28.138 ( -0.550 -1.250 13.840) 13.908 28.441 ( -1.856 -1.063 4.196) 4.710 28.515 ( 1.670 0.681 2.298) 2.921 28.923 ( 3.295 5.349 8.041) 10.204 29.742 ( -0.799 -1.115 2.022) 2.443 29.795 ( 0.562 -0.958 1.080) 1.549 29.922 ( -10.359 -16.510 -15.231) 24.736 30.283 ( 2.628 3.583 3.085) 5.409 30.575 ( 4.600 8.551 -1.523) 9.828 30.686 ( -3.603 -5.312 13.741) 15.166 31.531 ( -6.167 -10.915 -7.952) 14.847 ======================= Grid point 113 (28/45) ======================= q-point: ( 0.33 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.358 ( 2.168 -3.437 2.602) 4.825 1.521 ( 1.649 -3.031 -1.404) 3.725 1.750 ( 5.843 0.666 3.899) 7.056 1.785 ( -4.934 -2.310 3.228) 6.332 2.067 ( 8.457 10.939 5.527) 14.890 2.308 ( -12.233 -0.436 2.545) 12.502 2.368 ( 0.786 4.116 0.146) 4.193 2.538 ( 0.581 -3.758 -2.699) 4.664 2.692 ( 1.752 -5.204 2.995) 6.255 2.836 ( 0.431 -6.034 -1.989) 6.368 2.979 ( -5.313 -3.105 -0.989) 6.233 3.107 ( 6.837 -0.935 -4.918) 8.474 3.627 ( -1.610 7.362 1.833) 7.756 3.764 ( -2.417 -0.158 1.546) 2.873 3.804 ( 2.787 3.060 2.648) 4.914 4.078 ( 0.940 2.726 -4.140) 5.046 4.758 ( 2.728 6.786 1.943) 7.567 4.828 ( -2.491 3.147 4.212) 5.818 4.949 ( -1.679 1.497 -1.622) 2.773 5.098 ( 4.921 7.691 1.315) 9.225 5.183 ( -3.839 5.100 -0.719) 6.424 5.315 ( 8.860 -12.191 1.896) 15.189 5.370 ( -7.513 -4.541 -1.819) 8.965 5.483 ( 1.039 -1.969 2.196) 3.127 5.534 ( -5.537 -12.210 -1.085) 13.450 5.740 ( 3.113 1.464 7.941) 8.654 6.000 ( 1.408 -4.720 1.406) 5.122 6.279 ( -5.886 11.906 -3.705) 13.788 6.541 ( 8.554 -0.249 -7.974) 11.697 6.640 ( -3.192 -5.140 -3.698) 7.091 7.235 ( -3.898 3.143 1.300) 5.173 7.384 ( -1.526 -0.090 -1.419) 2.086 7.651 ( -0.145 -3.902 0.405) 3.926 7.807 ( 0.821 -7.421 -2.609) 7.909 8.245 ( 0.611 -1.113 8.045) 8.145 9.126 ( -0.407 3.519 -11.975) 12.488 9.737 ( -0.025 -7.990 14.518) 16.571 10.350 ( -0.411 -1.665 1.741) 2.444 10.485 ( 1.201 -6.569 -4.268) 7.925 10.696 ( -7.225 5.088 0.087) 8.837 10.819 ( 3.526 1.223 -1.228) 3.929 10.923 ( -1.212 1.274 0.214) 1.771 10.960 ( -0.435 1.304 -4.885) 5.075 11.056 ( 3.541 -1.240 -1.619) 4.086 11.597 ( 1.256 19.639 5.415) 20.411 12.034 ( 4.660 3.125 -3.444) 6.583 12.583 ( -0.660 8.982 2.287) 9.292 12.824 ( 1.538 14.954 -1.291) 15.088 13.142 ( -3.980 -1.342 -6.419) 7.671 13.207 ( 11.103 -5.599 -3.662) 12.962 13.336 ( -13.203 -4.893 -6.004) 15.307 13.439 ( 2.754 -10.670 -6.083) 12.588 13.805 ( -3.267 4.027 12.102) 13.167 14.018 ( 5.018 -4.744 12.797) 14.541 14.385 ( 7.234 8.501 -2.042) 11.347 14.498 ( 0.176 -1.011 -0.614) 1.196 14.727 ( -6.822 -12.060 4.357) 14.524 15.380 ( 0.123 -1.174 -9.123) 9.199 15.658 ( -1.145 -1.794 1.519) 2.615 15.752 ( -0.527 -0.131 1.195) 1.312 18.144 ( 0.309 -1.390 2.864) 3.199 18.350 ( -0.011 2.357 -1.872) 3.010 21.528 ( -2.065 0.365 3.092) 3.736 21.600 ( 0.429 -2.042 1.870) 2.801 21.851 ( -0.793 4.467 -1.845) 4.897 22.085 ( 0.847 -5.264 -6.222) 8.193 26.616 ( 1.821 -1.870 2.008) 3.293 26.655 ( -1.381 -3.234 1.017) 3.661 27.242 ( 0.610 3.444 -14.863) 15.269 27.291 ( -0.227 1.368 -14.263) 14.330 27.654 ( 0.954 -1.632 -0.506) 1.957 27.952 ( -0.800 3.718 4.059) 5.562 27.995 ( 3.505 2.169 5.950) 7.238 28.090 ( -2.963 -2.686 15.289) 15.803 28.411 ( -0.300 -0.960 5.293) 5.388 28.543 ( 0.017 1.438 3.633) 3.907 29.075 ( 3.723 10.537 -1.814) 11.321 29.596 ( -7.565 -13.608 -11.660) 19.451 29.733 ( 0.232 -1.673 1.615) 2.337 29.795 ( 1.082 -1.698 0.908) 2.209 30.357 ( 0.608 4.879 4.778) 6.856 30.574 ( -0.523 -5.563 11.569) 12.847 30.745 ( -1.862 14.773 -3.286) 15.248 31.350 ( 1.009 -15.046 -7.290) 16.749 ======================= Grid point 114 (29/45) ======================= q-point: (-0.56 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.363 ( 2.674 -4.201 2.719) 5.674 1.509 ( 0.385 -2.094 -0.931) 2.324 1.698 ( -4.355 0.675 3.194) 5.443 1.835 ( 4.330 -1.817 5.202) 7.008 2.047 ( -13.891 -0.200 4.556) 14.620 2.304 ( 6.125 8.302 1.892) 10.489 2.408 ( -1.822 -0.107 -2.407) 3.021 2.523 ( 0.891 -0.093 -0.872) 1.250 2.716 ( 6.958 -6.054 4.232) 10.148 2.834 ( 4.711 -4.013 -0.816) 6.242 2.909 ( -1.051 4.725 -1.659) 5.117 3.160 ( 2.488 -6.484 -5.328) 8.753 3.637 ( -4.760 5.009 3.207) 7.618 3.708 ( -4.860 3.081 -0.911) 5.826 3.837 ( -0.145 -0.989 3.389) 3.533 4.081 ( -2.458 0.355 -4.187) 4.868 4.779 ( -4.585 -0.155 2.516) 5.232 4.880 ( -0.535 0.684 3.420) 3.528 4.942 ( 3.427 8.060 4.176) 9.703 4.996 ( -11.185 -1.150 -4.330) 12.049 5.184 ( -9.817 -3.150 3.616) 10.926 5.265 ( 3.196 7.063 -1.513) 7.899 5.423 ( 6.428 -7.534 -2.503) 10.215 5.524 ( 11.537 0.614 -2.857) 11.902 5.546 ( 12.362 -6.055 5.192) 14.712 5.724 ( -6.074 -0.768 4.310) 7.487 6.003 ( 4.521 -4.180 3.308) 6.990 6.321 ( -4.703 13.432 -6.373) 15.593 6.489 ( -4.708 -9.805 -4.893) 11.927 6.646 ( 3.367 0.541 -3.594) 4.954 7.223 ( -1.870 5.274 1.504) 5.794 7.394 ( 1.501 1.318 -1.876) 2.741 7.643 ( 2.964 -1.794 0.638) 3.524 7.809 ( 5.970 -4.306 -2.529) 7.783 8.248 ( 1.110 -1.325 7.881) 8.068 9.129 ( -2.451 1.908 -12.105) 12.497 9.750 ( 8.371 -4.767 14.854) 17.704 10.345 ( 1.163 -0.174 -0.113) 1.182 10.482 ( 4.608 -4.663 -2.683) 7.083 10.647 ( -5.794 9.308 1.414) 11.055 10.845 ( -1.078 0.329 -0.209) 1.146 10.914 ( -1.328 2.066 -4.496) 5.123 10.964 ( 0.080 -0.901 -1.338) 1.615 11.062 ( 0.050 -3.657 -1.863) 4.105 11.712 ( -7.924 5.478 2.848) 10.046 11.963 ( -8.753 -3.042 -2.096) 9.501 12.559 ( -14.676 10.879 2.795) 18.481 12.785 ( -9.350 3.969 1.606) 10.284 13.074 ( -10.304 -2.532 -8.952) 13.882 13.261 ( 9.252 7.211 -11.527) 16.446 13.344 ( 12.114 -9.247 -1.281) 15.293 13.495 ( 10.421 -5.429 -3.902) 12.381 13.799 ( -3.034 6.036 12.019) 13.787 13.988 ( -1.023 -5.985 13.470) 14.776 14.406 ( -5.773 -2.551 -4.371) 7.677 14.539 ( -3.292 -4.823 0.889) 5.907 14.687 ( 15.114 3.422 5.074) 16.307 15.378 ( 0.757 -0.574 -9.334) 9.382 15.659 ( 2.306 0.007 1.486) 2.743 15.752 ( 0.270 0.435 1.280) 1.378 18.146 ( 1.266 -1.087 2.848) 3.300 18.348 ( -2.214 1.292 -1.834) 3.152 21.527 ( 0.684 1.895 3.070) 3.672 21.608 ( 2.481 -1.821 1.885) 3.610 21.832 ( -5.148 3.739 -1.610) 6.563 22.097 ( 5.029 -3.740 -6.482) 9.016 26.604 ( -0.069 -1.466 2.296) 2.725 26.663 ( 3.824 -1.222 0.664) 4.069 27.243 ( -2.998 1.063 -14.967) 15.301 27.295 ( -0.721 0.663 -14.167) 14.201 27.649 ( 0.455 -1.362 -0.477) 1.513 27.955 ( -2.426 2.354 3.391) 4.788 28.001 ( -3.833 -2.560 7.287) 8.622 28.083 ( 3.855 1.892 14.740) 15.353 28.417 ( 1.684 -0.606 5.513) 5.796 28.538 ( -1.941 1.072 3.393) 4.053 29.075 ( -11.083 2.045 -1.757) 11.406 29.590 ( 15.052 -0.061 -11.923) 19.202 29.730 ( 0.725 -0.760 1.796) 2.081 29.801 ( 1.921 -2.132 0.765) 2.970 30.355 ( -4.806 2.082 5.123) 7.326 30.573 ( 4.876 -2.251 11.275) 12.489 30.752 ( -11.143 8.638 -3.132) 14.443 31.348 ( 12.440 -8.370 -7.354) 16.700 ======================= Grid point 122 (30/45) ======================= q-point: ( 0.33 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 73 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.317 ( -0.000 -0.000 2.121) 2.121 1.487 ( -0.000 -0.000 1.224) 1.224 1.756 ( -0.884 -1.767 2.569) 3.241 1.756 ( 0.884 1.767 2.569) 3.241 2.249 ( -2.765 -5.529 3.209) 6.965 2.249 ( 2.765 5.529 3.209) 6.965 2.472 ( -2.216 -4.432 -0.247) 4.961 2.472 ( 2.216 4.432 -0.247) 4.961 2.587 ( -0.000 -0.000 5.280) 5.280 2.769 ( -0.000 -0.000 1.023) 1.023 3.028 ( -3.094 -6.188 -5.077) 8.581 3.028 ( 3.094 6.188 -5.077) 8.581 3.731 ( -1.442 -2.884 3.410) 4.693 3.731 ( 1.442 2.884 3.410) 4.693 3.841 ( -0.000 -0.000 -0.503) 0.503 4.107 ( -0.000 -0.000 -4.676) 4.676 4.834 ( -0.000 -0.000 6.446) 6.446 4.920 ( -1.731 -3.462 0.946) 3.984 4.920 ( 1.731 3.462 0.946) 3.984 5.148 ( -0.000 -0.000 8.362) 8.362 5.240 ( -3.323 -6.647 -1.964) 7.686 5.240 ( 3.323 6.647 -1.964) 7.686 5.332 ( -2.352 -4.705 0.643) 5.299 5.332 ( 2.352 4.705 0.643) 5.299 5.470 ( 0.000 -0.000 -3.545) 3.545 5.858 ( -3.836 -7.672 3.767) 9.368 5.858 ( 3.836 7.672 3.767) 9.368 6.509 ( -2.549 -5.099 -0.758) 5.751 6.509 ( 2.549 5.099 -0.758) 5.751 6.515 ( 0.000 0.000 -19.687) 19.687 7.326 ( -2.516 -5.031 0.719) 5.671 7.326 ( 2.516 5.031 0.719) 5.671 7.673 ( -2.570 -5.139 -2.259) 6.174 7.673 ( 2.570 5.139 -2.259) 6.174 8.235 ( -0.000 -0.000 8.896) 8.896 9.160 ( -0.000 -0.000 -12.318) 12.318 9.651 ( -0.000 -0.000 20.132) 20.132 10.374 ( -1.857 -3.715 -2.121) 4.663 10.374 ( 1.857 3.715 -2.121) 4.663 10.792 ( -2.173 -4.345 2.732) 5.573 10.792 ( 2.173 4.345 2.732) 5.573 10.958 ( -0.000 -0.000 -10.910) 10.910 10.995 ( -1.949 -3.897 0.456) 4.381 10.995 ( 1.949 3.897 0.456) 4.381 11.926 ( -5.043 -10.085 -0.352) 11.281 11.926 ( 5.043 10.085 -0.352) 11.281 12.853 ( -4.903 -9.807 1.353) 11.048 12.853 ( 4.903 9.807 1.353) 11.048 13.096 ( -0.000 -0.000 0.490) 0.490 13.188 ( 0.000 -0.000 -1.651) 1.651 13.283 ( -2.868 -5.737 -11.081) 12.803 13.283 ( 2.868 5.737 -11.081) 12.803 13.916 ( -2.598 -5.196 11.965) 13.300 13.916 ( 2.598 5.196 11.965) 13.300 14.494 ( -1.940 -3.880 -3.702) 5.703 14.494 ( 1.940 3.880 -3.702) 5.703 14.560 ( -0.000 0.000 10.040) 10.040 15.365 ( -0.000 -0.000 -10.740) 10.740 15.643 ( -0.000 -0.000 1.791) 1.791 15.752 ( -0.000 -0.000 1.496) 1.496 18.130 ( -0.000 -0.000 3.523) 3.523 18.374 ( -0.000 -0.000 -2.108) 2.108 21.554 ( -1.028 -2.057 2.918) 3.715 21.554 ( 1.028 2.057 2.918) 3.715 21.966 ( -3.176 -6.352 -4.113) 8.207 21.966 ( 3.176 6.352 -4.113) 8.207 26.610 ( -0.605 -1.211 1.863) 2.303 26.610 ( 0.605 1.211 1.863) 2.303 27.289 ( -0.654 -1.309 -14.734) 14.807 27.289 ( 0.654 1.309 -14.734) 14.807 27.638 ( -0.000 -0.000 -0.675) 0.675 27.994 ( -0.000 0.000 -11.338) 11.338 28.038 ( -1.019 -2.039 18.268) 18.409 28.038 ( 1.019 2.039 18.268) 18.409 28.399 ( -0.000 -0.000 6.133) 6.133 28.560 ( -0.000 -0.000 4.192) 4.192 29.318 ( -6.471 -12.941 -7.613) 16.349 29.318 ( 6.471 12.941 -7.613) 16.349 29.720 ( -0.000 -0.000 1.823) 1.823 29.781 ( -0.000 -0.000 0.546) 0.546 30.463 ( -2.669 -5.339 8.074) 10.041 30.463 ( 2.669 5.339 8.074) 10.041 31.045 ( -7.365 -14.730 -5.409) 17.334 31.045 ( 7.365 14.730 -5.409) 17.334 ======================= Grid point 182 (31/45) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( 0.000 0.000 23.680) 23.680 0.954 ( -0.000 0.000 23.680) 23.680 1.417 ( 0.000 0.000 -19.911) 19.911 1.417 ( -0.000 -0.000 -19.911) 19.911 1.600 ( 0.000 -0.000 28.270) 28.270 2.017 ( -0.000 -0.000 -12.207) 12.207 2.873 ( 0.000 0.000 1.835) 1.835 2.873 ( 0.000 0.000 1.835) 1.835 2.900 ( 0.000 0.000 -1.028) 1.028 2.900 ( 0.000 0.000 -1.028) 1.028 3.256 ( 0.000 0.000 9.643) 9.643 3.483 ( -0.000 0.000 5.600) 5.600 3.483 ( 0.000 0.000 5.600) 5.600 3.558 ( -0.000 0.000 -18.330) 18.330 3.635 ( 0.000 0.000 -8.393) 8.393 3.635 ( 0.000 0.000 -8.393) 8.393 4.380 ( 0.000 0.000 9.853) 9.853 4.580 ( 0.000 0.000 -8.671) 8.671 4.684 ( 0.000 0.000 10.381) 10.381 4.684 ( -0.000 0.000 10.381) 10.381 4.876 ( 0.000 0.000 -7.317) 7.317 4.876 ( 0.000 0.000 -7.317) 7.317 5.599 ( 0.000 0.000 5.459) 5.459 5.599 ( 0.000 0.000 5.459) 5.459 5.715 ( 0.000 -0.000 -5.295) 5.295 5.715 ( -0.000 -0.000 -5.295) 5.295 6.365 ( 0.000 -0.000 7.220) 7.220 6.545 ( 0.000 -0.000 -9.892) 9.892 7.515 ( 0.000 -0.000 3.126) 3.126 7.575 ( 0.000 -0.000 -2.657) 2.657 8.000 ( 0.000 0.000 3.865) 3.865 8.000 ( -0.000 -0.000 3.865) 3.865 8.082 ( -0.000 -0.000 -3.653) 3.653 8.082 ( -0.000 0.000 -3.653) 3.653 8.328 ( 0.000 -0.000 7.834) 7.834 8.494 ( 0.000 0.000 -7.610) 7.610 10.064 ( 0.000 0.000 6.243) 6.243 10.064 ( 0.000 -0.000 6.243) 6.243 10.213 ( -0.000 0.000 -7.880) 7.880 10.213 ( 0.000 0.000 -7.880) 7.880 10.878 ( -0.000 0.000 25.216) 25.216 10.920 ( 0.000 -0.000 2.978) 2.978 10.920 ( 0.000 0.000 2.978) 2.978 10.965 ( 0.000 0.000 -0.931) 0.931 10.965 ( 0.000 0.000 -0.931) 0.931 11.394 ( -0.000 0.000 -23.045) 23.045 12.084 ( 0.000 -0.000 6.723) 6.723 12.084 ( 0.000 0.000 6.723) 6.723 12.231 ( -0.000 -0.000 -6.913) 6.913 12.231 ( 0.000 0.000 -6.913) 6.913 13.721 ( 0.000 0.000 3.490) 3.490 13.721 ( 0.000 0.000 3.490) 3.490 13.798 ( 0.000 0.000 -3.692) 3.692 13.798 ( 0.000 0.000 -3.692) 3.692 13.975 ( -0.000 -0.000 12.996) 12.996 14.257 ( 0.000 -0.000 -13.348) 13.348 15.392 ( 0.000 -0.000 4.102) 4.102 15.502 ( -0.000 -0.000 -6.574) 6.574 16.129 ( 0.000 -0.000 2.829) 2.829 16.144 ( 0.000 -0.000 1.113) 1.113 18.247 ( 0.000 0.000 2.069) 2.069 18.292 ( 0.000 0.000 -2.035) 2.035 21.728 ( 0.000 0.000 3.649) 3.649 21.728 ( 0.000 0.000 3.649) 3.649 21.804 ( 0.000 0.000 -3.451) 3.451 21.804 ( 0.000 0.000 -3.451) 3.451 26.764 ( 0.000 0.000 4.160) 4.160 26.764 ( 0.000 0.000 4.160) 4.160 26.867 ( 0.000 0.000 -5.510) 5.510 26.867 ( 0.000 0.000 -5.510) 5.510 27.825 ( 0.000 0.000 4.890) 4.890 27.825 ( 0.000 0.000 4.890) 4.890 27.916 ( 0.000 -0.000 -3.635) 3.635 27.916 ( 0.000 -0.000 -3.635) 3.635 28.488 ( 0.000 0.000 1.065) 1.065 28.513 ( -0.000 -0.000 -1.247) 1.247 29.796 ( 0.000 0.000 2.001) 2.001 29.846 ( -0.000 0.000 -2.749) 2.749 30.154 ( 0.000 0.000 1.110) 1.110 30.154 ( 0.000 0.000 1.110) 1.110 30.177 ( 0.000 -0.000 -1.087) 1.087 30.177 ( 0.000 0.000 -1.087) 1.087 31.743 ( -0.000 0.000 7.719) 7.719 31.901 ( 0.000 -0.000 -7.001) 7.001 ======================= Grid point 183 (32/45) ======================= q-point: ( 0.11 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( 6.131 3.867 18.753) 20.105 1.090 ( 11.733 6.546 16.165) 21.020 1.416 ( 0.129 -0.021 -17.365) 17.365 1.447 ( 2.857 1.507 -16.970) 17.275 1.658 ( 5.183 3.090 23.397) 24.162 2.003 ( -0.466 -0.269 -9.912) 9.926 2.842 ( -3.446 -1.562 2.462) 4.514 2.879 ( -1.555 -1.558 -0.429) 2.242 2.895 ( 0.715 0.629 1.799) 2.035 2.928 ( 1.822 1.107 -0.581) 2.209 3.196 ( -3.995 -2.304 7.232) 8.577 3.433 ( -7.544 -4.628 -14.316) 16.831 3.496 ( 0.786 0.430 4.577) 4.664 3.563 ( 3.617 3.440 3.837) 6.296 3.633 ( 0.981 -0.471 -6.843) 6.929 3.699 ( 3.734 2.153 -8.154) 9.223 4.343 ( -0.625 -0.341 9.441) 9.468 4.548 ( -2.362 -1.132 -9.165) 9.532 4.726 ( 3.894 1.590 8.280) 9.287 4.846 ( 10.835 5.214 3.121) 12.423 4.885 ( 0.626 1.806 -6.147) 6.438 4.954 ( 6.662 3.846 -5.362) 9.377 5.580 ( -1.168 -0.754 5.626) 5.795 5.633 ( 3.308 1.661 6.211) 7.230 5.696 ( -1.975 -0.693 -5.200) 5.605 5.761 ( 4.013 2.242 -5.591) 7.238 6.338 ( -2.730 -1.584 7.110) 7.779 6.497 ( -4.269 -2.484 -8.030) 9.427 7.294 ( -19.761 -11.360 5.399) 23.424 7.327 ( -15.297 -8.929 1.479) 17.774 7.875 ( -10.227 -6.517 3.669) 12.670 7.952 ( -10.604 -5.035 -2.205) 11.944 7.992 ( -2.246 -2.116 1.531) 3.445 8.061 ( -2.053 -0.520 -3.484) 4.077 8.352 ( 2.505 1.180 7.708) 8.190 8.529 ( 4.408 2.492 -9.049) 10.370 10.087 ( 1.277 1.158 6.682) 6.901 10.205 ( 6.982 3.543 1.671) 8.006 10.260 ( 7.281 4.976 -4.091) 9.721 10.371 ( 10.351 5.131 -8.534) 14.363 10.807 ( -5.295 -2.966 20.016) 20.916 10.914 ( -0.829 -0.221 3.304) 3.414 10.951 ( -1.389 -0.827 -0.861) 1.832 11.031 ( 8.106 3.049 2.531) 9.023 11.076 ( 8.492 6.090 -0.659) 10.471 11.247 ( -8.325 -4.482 -18.501) 20.777 12.111 ( 3.411 -1.555 7.284) 8.192 12.234 ( 0.101 8.351 -3.401) 9.018 12.367 ( 18.958 1.041 -4.436) 19.498 12.412 ( 13.797 13.130 -7.424) 20.441 13.725 ( 0.605 0.403 5.348) 5.397 13.750 ( 3.832 2.416 7.455) 8.724 13.840 ( 3.281 0.459 -5.248) 6.206 13.881 ( 5.460 4.027 -1.881) 7.040 14.016 ( 4.318 2.753 5.854) 7.778 14.231 ( -2.436 -1.436 -11.368) 11.714 15.365 ( -2.231 -1.281 2.388) 3.511 15.435 ( -5.647 -3.262 -4.287) 7.804 16.084 ( -3.964 -2.289 2.860) 5.398 16.102 ( -3.820 -2.203 0.956) 4.512 18.227 ( -1.384 -0.801 1.934) 2.510 18.270 ( -1.653 -0.955 -2.022) 2.781 21.719 ( -0.926 -0.453 3.154) 3.318 21.782 ( -1.360 -1.280 -2.668) 3.256 21.796 ( 3.405 2.459 -1.512) 4.464 21.808 ( 1.440 0.750 -2.160) 2.702 26.751 ( -1.138 -0.392 3.751) 3.939 26.797 ( 2.465 0.923 2.509) 3.636 26.847 ( -1.431 -0.363 -4.986) 5.200 26.893 ( 2.286 1.087 -5.686) 6.224 27.800 ( -2.009 -1.211 4.604) 5.167 27.846 ( 1.639 1.125 5.451) 5.802 27.894 ( -1.437 -0.985 -3.985) 4.349 27.951 ( 3.087 1.807 -4.112) 5.450 28.504 ( 1.200 0.690 1.112) 1.775 28.522 ( 0.684 0.398 -0.630) 1.012 29.797 ( -0.195 -0.111 2.237) 2.248 29.838 ( -0.651 -0.371 -1.617) 1.782 30.017 ( -13.053 -7.388 9.861) 17.950 30.136 ( -2.048 -1.360 -3.248) 4.073 30.178 ( 2.036 1.385 0.501) 2.513 30.193 ( 1.347 0.596 -1.059) 1.814 31.610 ( -11.019 -6.364 8.796) 15.469 31.790 ( -8.274 -4.773 -8.196) 12.586 ======================= Grid point 184 (33/45) ======================= q-point: ( 0.22 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( 8.159 6.274 8.580) 13.400 1.375 ( 7.815 5.670 -0.470) 9.667 1.466 ( 10.485 3.054 -3.929) 11.606 1.556 ( 8.011 3.873 -7.606) 11.706 1.804 ( 7.341 4.374 13.100) 15.640 2.022 ( 2.021 1.504 -5.764) 6.290 2.724 ( -7.306 -3.416 1.965) 8.301 2.764 ( -8.477 -3.212 -2.111) 9.308 2.925 ( 1.726 -0.953 3.216) 3.772 2.955 ( 0.745 -0.771 1.015) 1.476 3.106 ( -4.483 -1.909 4.625) 6.717 3.273 ( -7.007 -3.808 -10.234) 12.974 3.496 ( -0.588 -1.276 3.732) 3.988 3.574 ( -2.465 3.336 -3.253) 5.272 3.715 ( 6.380 0.964 2.529) 6.931 3.808 ( 6.035 3.159 -5.913) 9.020 4.398 ( 5.694 2.767 4.224) 7.611 4.527 ( 1.083 1.280 -7.344) 7.533 4.819 ( 5.160 1.076 3.828) 6.514 4.889 ( 1.668 -2.676 -2.705) 4.154 5.057 ( 6.183 6.699 1.950) 9.323 5.153 ( 9.099 6.925 -6.711) 13.258 5.559 ( -0.499 -0.994 2.974) 3.175 5.626 ( -3.854 -2.783 -2.861) 5.548 5.743 ( 4.752 5.730 6.412) 9.825 5.865 ( 4.788 2.196 -4.454) 6.898 6.244 ( -5.580 -3.340 7.015) 9.566 6.376 ( -5.924 -3.391 -5.608) 8.834 6.872 ( -16.411 -11.515 8.165) 21.647 6.971 ( -15.462 -7.999 -0.947) 17.434 7.603 ( -13.293 -7.596 3.064) 15.614 7.669 ( -13.330 -7.852 -3.086) 15.775 7.946 ( -2.599 -1.102 3.161) 4.238 8.011 ( -3.086 -0.893 -2.757) 4.233 8.412 ( 2.938 0.904 8.867) 9.384 8.636 ( 4.553 2.294 -12.162) 13.187 10.108 ( 0.121 0.807 6.675) 6.725 10.249 ( -0.493 1.752 -6.482) 6.732 10.543 ( 13.664 6.493 1.146) 15.171 10.589 ( 11.250 3.231 -3.396) 12.187 10.696 ( -3.859 -1.929 11.259) 12.058 10.882 ( -5.306 1.659 -0.205) 5.563 10.890 ( -2.342 -4.249 -0.108) 4.853 10.991 ( -5.369 -6.112 -8.498) 11.764 11.272 ( 8.812 4.477 2.057) 10.096 11.338 ( 11.017 9.470 -3.341) 14.907 12.143 ( 2.778 -0.576 9.160) 9.590 12.335 ( 3.773 4.937 -7.607) 9.822 12.658 ( 10.360 9.280 0.020) 13.909 12.778 ( 15.472 6.949 -10.359) 19.874 13.743 ( 0.448 -0.250 6.045) 6.067 13.875 ( 2.527 -2.520 -3.788) 5.204 13.899 ( 6.140 5.152 9.079) 12.110 13.955 ( 2.211 0.080 4.692) 5.188 14.155 ( -3.461 0.787 -4.636) 5.839 14.210 ( 10.799 5.876 -8.076) 14.709 15.286 ( -7.236 -3.819 -0.025) 8.182 15.310 ( -2.678 -1.724 -1.960) 3.739 15.965 ( -6.545 -3.810 2.608) 8.010 15.984 ( -6.649 -3.784 0.615) 7.675 18.207 ( -0.196 -0.192 1.220) 1.251 18.239 ( -0.863 -0.464 -1.651) 1.920 21.684 ( -2.364 -1.225 1.979) 3.317 21.719 ( -3.493 -2.330 -1.105) 4.342 21.814 ( 0.616 0.588 1.645) 1.853 21.909 ( 4.209 2.333 -8.151) 9.466 26.729 ( -1.270 0.502 2.506) 2.854 26.784 ( -1.875 -1.772 -2.212) 3.399 26.883 ( 2.987 2.003 -1.193) 3.789 26.950 ( 3.133 0.909 -6.115) 6.931 27.755 ( -1.779 -0.924 3.680) 4.190 27.840 ( -1.837 -0.836 -3.445) 3.992 27.926 ( 4.397 2.235 5.634) 7.488 28.046 ( 5.546 3.108 -4.693) 7.902 28.528 ( 0.846 0.276 1.413) 1.670 28.537 ( 0.482 0.475 0.537) 0.864 29.642 ( -15.818 -8.717 21.053) 27.739 29.816 ( -1.709 -0.761 -0.121) 1.875 29.834 ( -0.794 -0.234 2.719) 2.842 30.023 ( -8.502 -4.967 -12.491) 15.906 30.230 ( 1.759 2.495 0.436) 3.084 30.247 ( 4.622 0.501 -0.921) 4.740 31.339 ( -11.990 -6.912 13.154) 19.094 31.607 ( -7.867 -4.479 -12.216) 15.205 ======================= Grid point 185 (34/45) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.385 ( 7.114 4.821 1.451) 8.715 1.461 ( 3.958 1.632 -5.020) 6.598 1.738 ( 9.260 6.878 10.012) 15.274 1.770 ( 10.611 6.484 2.782) 12.743 1.961 ( 9.236 0.181 -0.144) 9.239 2.065 ( -0.293 1.825 -5.743) 6.033 2.560 ( -7.729 -2.735 3.828) 9.048 2.626 ( -5.512 1.039 -3.548) 6.637 2.869 ( -2.588 -8.915 2.303) 9.565 2.939 ( -2.251 -4.304 -3.209) 5.821 3.042 ( -1.399 1.565 5.218) 5.624 3.150 ( -3.732 0.229 -4.674) 5.986 3.487 ( 0.900 -0.143 3.345) 3.467 3.572 ( -2.112 3.241 -4.230) 5.732 3.832 ( 5.487 2.193 4.493) 7.423 3.929 ( 5.125 2.052 -4.316) 7.008 4.553 ( 8.962 3.164 1.700) 9.655 4.632 ( 7.536 5.472 -5.072) 10.604 4.880 ( 1.273 -3.187 0.748) 3.512 4.898 ( 3.738 -1.322 -0.725) 4.031 5.169 ( -0.322 3.408 5.253) 6.270 5.285 ( -0.607 1.569 -4.817) 5.102 5.533 ( -1.375 -0.362 -0.656) 1.566 5.556 ( -2.365 2.168 -3.567) 4.798 5.846 ( -0.853 0.613 5.323) 5.426 5.912 ( 1.323 0.355 -1.013) 1.703 6.128 ( -2.402 -2.608 8.641) 9.340 6.308 ( -0.440 3.252 -7.060) 7.785 6.582 ( -5.333 -11.132 8.132) 14.781 6.713 ( -9.636 -3.198 -3.493) 10.737 7.332 ( -11.226 -5.566 3.407) 12.985 7.405 ( -10.287 -5.934 -3.345) 12.338 7.891 ( -2.492 -1.178 3.086) 4.138 7.949 ( -2.875 -1.271 -2.087) 3.773 8.455 ( 1.551 0.307 9.787) 9.914 8.708 ( 2.361 1.005 -13.687) 13.925 10.103 ( -0.808 -1.023 6.057) 6.196 10.241 ( -1.698 -0.053 -6.948) 7.153 10.576 ( -4.329 -1.177 6.477) 7.879 10.725 ( -6.046 -0.847 -6.766) 9.113 10.783 ( 5.976 -1.729 0.901) 6.286 10.826 ( 8.227 1.782 -3.105) 8.972 10.853 ( -1.149 2.858 2.637) 4.054 10.904 ( -0.043 -1.825 -2.263) 2.907 11.484 ( 11.846 3.830 6.090) 13.859 11.605 ( 10.114 8.455 -5.621) 14.331 12.228 ( 5.668 5.187 9.166) 11.960 12.436 ( 5.095 1.574 -9.416) 10.822 12.857 ( 3.210 8.531 4.053) 9.975 13.024 ( 6.954 4.731 -10.981) 13.832 13.677 ( -4.863 -6.483 5.100) 9.576 13.789 ( -6.227 -8.219 -5.486) 11.680 13.951 ( -1.112 2.693 7.933) 8.451 14.055 ( 8.113 1.719 -1.129) 8.370 14.228 ( 7.110 5.271 8.113) 12.007 14.417 ( 6.909 4.285 -7.416) 11.004 15.136 ( -6.878 -3.270 4.640) 8.918 15.260 ( -2.005 -0.738 -6.473) 6.816 15.821 ( -5.872 -3.759 1.438) 7.119 15.832 ( -6.890 -3.629 0.415) 7.799 18.215 ( 0.963 0.174 0.852) 1.298 18.237 ( 0.393 0.488 -1.113) 1.277 21.623 ( -3.200 -1.702 1.786) 4.041 21.642 ( -2.674 -2.068 -0.055) 3.380 21.831 ( 0.441 0.896 3.871) 3.998 21.975 ( 2.128 0.879 -9.767) 10.035 26.721 ( -1.017 1.471 1.381) 2.260 26.745 ( -0.905 -1.001 -0.853) 1.597 26.941 ( 2.382 0.787 -2.431) 3.494 26.999 ( 1.997 -0.013 -6.746) 7.035 27.732 ( -0.605 0.164 2.383) 2.464 27.810 ( -0.820 -0.642 -4.691) 4.805 28.048 ( 6.914 3.636 8.351) 11.435 28.186 ( 7.180 3.833 -3.988) 9.063 28.524 ( -0.996 -1.253 2.855) 3.273 28.544 ( -0.297 0.416 0.916) 1.049 29.318 ( -13.001 -6.601 20.900) 25.483 29.685 ( -13.007 -6.535 -12.306) 19.061 29.819 ( -1.084 -0.115 2.044) 2.316 29.872 ( -1.745 -1.605 -5.071) 5.598 30.289 ( 2.737 1.865 1.787) 3.763 30.332 ( 4.496 0.872 -1.980) 4.989 31.127 ( -7.308 -4.083 16.727) 18.705 31.457 ( -5.816 -3.188 -14.569) 16.008 ======================= Grid point 186 (35/45) ======================= q-point: ( 0.44 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( 3.249 0.841 0.500) 3.393 1.541 ( 2.514 1.027 -3.365) 4.324 1.854 ( 0.334 4.508 7.962) 9.156 1.962 ( 4.772 3.137 7.884) 9.735 2.026 ( -2.643 -0.609 -4.387) 5.158 2.120 ( 8.217 -0.705 -2.805) 8.711 2.456 ( -3.841 0.208 8.570) 9.394 2.589 ( -1.806 2.167 -5.269) 5.976 2.736 ( -2.747 -6.343 0.987) 6.982 2.822 ( -3.151 -3.687 -7.357) 8.812 3.077 ( 0.965 1.720 4.894) 5.276 3.159 ( 1.940 1.380 -3.071) 3.886 3.514 ( 2.084 -0.208 1.560) 2.611 3.555 ( -2.734 1.643 -2.514) 4.061 3.913 ( 2.052 1.050 4.435) 4.998 4.001 ( 1.874 0.701 -3.639) 4.153 4.741 ( 8.749 3.778 3.541) 10.166 4.814 ( 5.096 3.672 -0.992) 6.360 4.872 ( 2.203 -1.317 0.232) 2.577 4.926 ( 1.705 -2.439 -2.350) 3.792 5.079 ( -8.680 -1.237 4.682) 9.940 5.203 ( -5.253 -1.700 -5.436) 7.748 5.538 ( 0.011 1.013 -1.010) 1.430 5.549 ( -2.109 2.453 -2.202) 3.913 5.770 ( -1.623 -3.298 6.967) 7.877 5.909 ( -0.502 -1.323 -5.925) 6.092 6.180 ( 4.001 3.805 12.094) 13.295 6.381 ( 0.354 7.192 -4.560) 8.523 6.459 ( 1.389 -9.847 6.334) 11.791 6.579 ( -4.293 -1.045 -6.056) 7.496 7.160 ( -4.581 -2.004 3.720) 6.232 7.243 ( -4.112 -2.185 -3.944) 6.102 7.852 ( -1.020 -0.518 2.851) 3.072 7.904 ( -1.217 -0.650 -1.587) 2.103 8.472 ( 0.422 0.066 10.141) 10.150 8.737 ( 0.664 0.261 -14.290) 14.308 10.070 ( -0.873 -1.446 4.816) 5.104 10.197 ( -1.654 -1.434 -7.232) 7.556 10.518 ( -1.874 0.207 4.695) 5.059 10.629 ( -2.843 -0.073 -5.560) 6.245 10.824 ( -0.419 0.880 2.819) 2.983 10.857 ( 1.386 -1.199 -0.779) 1.991 10.881 ( 0.761 0.488 3.114) 3.243 10.981 ( 3.464 0.552 -5.875) 6.842 11.679 ( 6.355 1.876 6.330) 9.163 11.780 ( 3.945 2.507 -3.390) 5.774 12.413 ( 6.445 7.584 4.358) 10.865 12.534 ( 4.989 -0.540 -5.258) 7.268 12.936 ( 0.718 4.707 0.920) 4.849 13.050 ( -6.015 -0.740 -9.056) 10.897 13.544 ( -1.900 -4.542 3.129) 5.833 13.620 ( -3.859 -4.912 -3.506) 7.164 13.962 ( 0.026 0.866 13.120) 13.148 14.210 ( 5.341 3.155 -9.105) 11.017 14.362 ( 3.463 1.970 8.177) 9.096 14.509 ( 2.242 0.083 -5.216) 5.678 15.010 ( -4.354 -1.610 11.005) 11.945 15.232 ( -0.919 -0.011 -9.692) 9.736 15.716 ( -2.860 -1.851 0.893) 3.521 15.730 ( -2.271 -1.208 -0.442) 2.609 18.232 ( 0.652 0.061 0.854) 1.076 18.249 ( 0.325 0.426 -0.780) 0.946 21.568 ( -1.481 -0.836 2.782) 3.261 21.600 ( -0.891 -0.752 -0.507) 1.271 21.842 ( 0.070 0.430 4.968) 4.987 22.001 ( 0.638 0.147 -9.637) 9.659 26.719 ( -0.459 0.713 1.514) 1.735 26.735 ( -0.024 -0.132 0.172) 0.218 26.977 ( 1.268 0.415 -4.252) 4.457 27.011 ( 0.077 -0.589 -7.042) 7.068 27.731 ( -0.010 0.361 1.429) 1.474 27.799 ( -0.121 -0.249 -4.736) 4.744 28.208 ( 7.161 3.704 9.513) 12.470 28.315 ( 2.787 1.562 1.970) 3.753 28.475 ( -1.856 -1.673 3.417) 4.233 28.530 ( -1.346 -0.271 -0.176) 1.385 29.133 ( -4.051 -1.855 11.849) 12.659 29.416 ( -8.940 -4.571 -14.162) 17.361 29.806 ( -0.410 -0.073 2.735) 2.766 29.858 ( -0.071 -0.194 -2.310) 2.319 30.341 ( 1.512 0.818 2.465) 3.005 30.394 ( 1.947 0.362 -2.331) 3.059 31.020 ( -2.586 -1.362 17.437) 17.680 31.367 ( -2.329 -1.228 -15.264) 15.490 ======================= Grid point 192 (36/45) ======================= q-point: ( 0.11 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.138 ( 5.308 7.190 11.525) 14.584 1.321 ( 9.405 15.380 7.494) 19.523 1.423 ( -0.676 2.042 -12.492) 12.676 1.516 ( 3.076 6.419 -9.826) 12.133 1.762 ( 4.547 7.353 15.507) 17.754 2.008 ( 0.761 1.061 -6.728) 6.854 2.774 ( -2.526 -6.023 2.543) 7.008 2.818 ( -2.807 -6.613 -0.991) 7.252 2.902 ( -1.099 0.371 2.510) 2.765 2.935 ( -0.657 0.140 -0.129) 0.684 3.136 ( -1.958 -3.754 4.905) 6.480 3.312 ( -4.071 -7.011 -11.360) 13.956 3.517 ( 0.270 2.021 5.050) 5.446 3.601 ( 5.097 -2.102 -0.338) 5.524 3.692 ( -1.838 7.792 -2.740) 8.462 3.733 ( 2.574 1.941 -5.130) 6.059 4.376 ( 2.511 4.736 5.441) 7.638 4.525 ( 0.263 -0.505 -8.012) 8.033 4.797 ( 1.678 5.718 5.526) 8.128 4.879 ( -1.376 2.539 -1.994) 3.510 5.038 ( 6.142 4.365 -1.533) 7.689 5.063 ( 6.249 10.443 -5.614) 13.402 5.578 ( -0.148 0.642 5.083) 5.125 5.635 ( -1.512 -0.907 1.305) 2.194 5.739 ( 4.702 2.801 0.414) 5.489 5.813 ( 1.447 4.162 -5.060) 6.710 6.270 ( -3.301 -5.600 7.265) 9.749 6.409 ( -3.838 -6.498 -5.886) 9.571 6.991 ( -11.526 -17.472 6.955) 22.056 7.045 ( -9.363 -17.735 0.824) 20.071 7.704 ( -7.029 -11.600 2.446) 13.783 7.758 ( -7.413 -12.865 -2.521) 15.061 7.938 ( -1.681 -3.537 3.414) 5.195 8.014 ( -1.287 -3.880 -3.620) 5.460 8.396 ( 1.078 3.083 8.973) 9.549 8.614 ( 2.977 5.618 -11.736) 13.348 10.110 ( 1.115 0.544 7.452) 7.555 10.275 ( 2.863 0.803 -8.222) 8.743 10.422 ( 5.940 13.465 3.356) 15.095 10.525 ( 3.605 10.696 -6.420) 12.986 10.718 ( -2.813 -5.387 13.572) 14.870 10.871 ( -1.949 -4.708 1.046) 5.202 10.933 ( -0.400 -1.467 0.478) 1.594 11.058 ( -6.096 -3.642 -8.642) 11.186 11.220 ( 6.537 8.118 0.355) 10.429 11.265 ( 7.558 9.975 -2.353) 12.734 12.198 ( -2.397 9.924 5.911) 11.797 12.284 ( 9.624 -0.798 -2.939) 10.095 12.547 ( 6.580 11.781 -0.867) 13.522 12.684 ( 7.459 14.230 -12.533) 20.377 13.771 ( 1.001 3.892 6.295) 7.468 13.802 ( 2.842 2.636 10.066) 10.786 13.914 ( -1.391 6.785 -5.669) 8.951 13.937 ( 3.062 1.795 3.683) 5.115 14.104 ( 3.957 2.081 -4.206) 6.138 14.203 ( 0.876 2.311 -7.606) 7.997 15.321 ( -2.096 -4.289 -0.431) 4.793 15.332 ( -3.536 -5.617 -1.431) 6.790 16.002 ( -3.525 -6.083 2.735) 7.544 16.022 ( -3.472 -6.065 0.711) 7.025 18.209 ( -0.422 -0.665 1.459) 1.658 18.245 ( -0.666 -1.174 -1.822) 2.267 21.704 ( -0.564 -1.261 2.256) 2.646 21.745 ( -1.883 -2.721 -1.337) 3.569 21.805 ( 0.078 -0.116 0.620) 0.636 21.876 ( 2.446 4.275 -7.038) 8.590 26.725 ( -0.381 -1.936 3.338) 3.878 26.804 ( -1.953 -2.199 -4.092) 5.039 26.858 ( 2.487 3.404 0.550) 4.252 26.940 ( 1.412 3.523 -6.207) 7.275 27.760 ( -1.403 -2.473 4.384) 5.225 27.861 ( -0.675 -2.075 -4.972) 5.430 27.898 ( 1.865 4.174 6.411) 7.874 28.015 ( 2.797 4.914 -4.501) 7.227 28.523 ( 0.542 1.078 1.312) 1.783 28.534 ( 0.504 0.745 0.227) 0.928 29.726 ( -7.518 -13.373 16.366) 22.432 29.825 ( -0.445 -1.036 -0.392) 1.194 29.841 ( -1.763 -3.439 5.623) 6.823 30.062 ( -4.328 -7.359 -10.372) 13.434 30.205 ( 1.709 2.644 1.906) 3.680 30.253 ( 2.041 4.591 -2.322) 5.535 31.410 ( -7.472 -12.940 11.679) 18.965 31.650 ( -5.062 -8.835 -11.024) 15.007 ======================= Grid point 193 (37/45) ======================= q-point: ( 0.22 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.308 ( 7.300 4.818 3.768) 9.523 1.433 ( 0.961 1.153 -6.953) 7.114 1.624 ( 10.254 9.695 6.957) 15.733 1.696 ( 8.840 12.340 -0.992) 15.212 1.900 ( 2.916 5.060 4.871) 7.605 2.054 ( 3.087 2.044 -5.263) 6.435 2.652 ( -5.675 -4.140 2.381) 7.417 2.690 ( -3.608 -6.516 -0.962) 7.510 2.842 ( -4.060 -4.364 2.300) 6.389 2.911 ( -0.956 -2.994 -1.996) 3.723 3.065 ( -2.162 -3.524 3.837) 5.640 3.190 ( -3.372 -5.027 -6.320) 8.752 3.531 ( -2.083 4.834 6.403) 8.289 3.670 ( 0.001 4.010 -5.707) 6.975 3.741 ( 4.105 3.492 3.774) 6.580 3.835 ( 7.048 0.568 -5.119) 8.730 4.498 ( 4.147 7.693 1.655) 8.895 4.580 ( 4.956 4.498 -5.876) 8.906 4.875 ( -0.413 3.989 0.740) 4.078 4.877 ( 0.042 3.363 0.967) 3.500 5.161 ( 4.966 3.502 3.151) 6.845 5.260 ( 6.403 3.762 -6.173) 9.657 5.566 ( -2.904 0.861 2.270) 3.786 5.592 ( -1.230 -2.019 -0.354) 2.391 5.854 ( 3.807 -2.930 0.635) 4.846 5.864 ( 1.798 5.016 -0.659) 5.369 6.139 ( -4.211 -7.112 7.477) 11.146 6.291 ( -1.147 -5.480 -6.913) 8.895 6.629 ( -12.837 -12.077 10.254) 20.391 6.785 ( -6.675 -9.746 -3.885) 12.435 7.464 ( -10.142 -7.372 2.285) 12.744 7.515 ( -9.398 -7.566 -2.492) 12.320 7.873 ( -0.826 -5.802 3.255) 6.704 7.946 ( -1.329 -5.613 -3.495) 6.745 8.438 ( 1.133 1.859 11.022) 11.234 8.704 ( 1.811 4.394 -13.896) 14.687 10.110 ( -0.962 -0.868 8.837) 8.932 10.308 ( -1.248 2.728 -9.921) 10.365 10.598 ( -1.064 -0.977 7.012) 7.159 10.666 ( 6.533 1.044 0.700) 6.653 10.705 ( 5.519 9.018 -2.902) 10.964 10.778 ( -1.475 -4.707 -3.197) 5.878 10.910 ( -1.153 -0.007 -0.031) 1.154 10.937 ( -5.199 -1.522 -3.605) 6.507 11.387 ( 6.372 8.255 8.545) 13.482 11.533 ( 10.314 10.459 -5.243) 15.597 12.278 ( -0.211 12.857 6.356) 14.344 12.413 ( 3.834 4.307 -6.278) 8.524 12.815 ( 13.506 5.587 -0.687) 14.632 12.897 ( 8.206 6.075 -7.944) 12.937 13.722 ( -7.038 -4.119 4.431) 9.281 13.819 ( -6.577 -5.102 -3.996) 9.233 13.937 ( 4.480 0.268 5.052) 6.757 14.003 ( 1.579 4.991 0.596) 5.268 14.164 ( 5.810 3.310 7.252) 9.865 14.354 ( 6.224 6.147 -7.894) 11.783 15.188 ( -4.953 -6.238 2.661) 8.398 15.275 ( -1.597 -2.111 -4.957) 5.619 15.870 ( -5.160 -5.839 2.110) 8.074 15.888 ( -5.182 -5.921 0.328) 7.875 18.205 ( 0.225 0.074 1.427) 1.447 18.240 ( 0.295 0.791 -1.765) 1.957 21.669 ( -2.676 -0.509 1.022) 2.909 21.674 ( -3.374 -2.303 0.657) 4.138 21.816 ( 1.453 -0.400 2.727) 3.116 21.940 ( 2.259 0.869 -9.330) 9.638 26.710 ( 0.869 -2.253 2.536) 3.501 26.755 ( -1.510 -1.836 -2.073) 3.154 26.925 ( 1.811 2.909 -1.606) 3.784 26.993 ( 0.844 3.195 -6.985) 7.727 27.724 ( -0.219 -2.031 3.655) 4.187 27.826 ( -1.425 -0.948 -5.825) 6.071 27.998 ( 4.451 5.475 7.907) 10.597 28.132 ( 4.996 6.023 -4.404) 8.979 28.530 ( -0.422 -0.022 2.513) 2.548 28.550 ( 0.374 0.776 0.618) 1.060 29.425 ( -10.452 -13.002 22.802) 28.253 29.786 ( -4.893 -3.907 -4.867) 7.931 29.829 ( -0.230 -0.364 0.952) 1.045 29.868 ( -5.154 -9.665 -10.714) 15.322 30.273 ( 2.462 3.905 2.642) 5.319 30.339 ( 1.491 7.316 -3.235) 8.137 31.179 ( -6.843 -9.346 15.491) 19.343 31.484 ( -4.876 -8.330 -13.489) 16.587 ======================= Grid point 194 (38/45) ======================= q-point: ( 0.33 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.435 ( 4.595 0.925 1.085) 4.812 1.481 ( 3.543 0.427 -3.461) 4.971 1.845 ( 9.410 1.786 8.290) 12.667 1.919 ( -1.343 -0.107 5.851) 6.004 1.976 ( 10.159 9.066 0.291) 13.619 2.112 ( -2.207 5.718 -7.617) 9.777 2.541 ( -5.474 -0.104 6.465) 8.472 2.596 ( -0.796 -6.463 -1.115) 6.606 2.727 ( -3.747 -3.111 -0.480) 4.894 2.824 ( -3.057 -5.223 -7.595) 9.711 3.044 ( 2.393 -1.655 4.412) 5.285 3.124 ( 1.012 -4.202 -2.416) 4.952 3.547 ( -2.559 6.090 5.126) 8.362 3.667 ( -5.319 5.752 -5.379) 9.503 3.861 ( 6.011 0.981 4.462) 7.550 3.950 ( 5.398 0.771 -4.188) 6.876 4.655 ( 6.733 7.476 3.034) 10.508 4.753 ( 7.755 6.750 -5.670) 11.741 4.871 ( -1.612 2.424 3.079) 4.237 4.935 ( -0.146 6.013 -2.164) 6.392 5.205 ( -4.586 0.733 4.542) 6.496 5.294 ( -4.219 0.427 -3.373) 5.419 5.519 ( -0.029 -3.912 1.321) 4.129 5.565 ( -0.156 -3.011 -2.525) 3.933 5.765 ( -3.899 -6.034 5.727) 9.187 5.911 ( -1.762 -0.830 -7.330) 7.584 6.097 ( 7.577 -3.640 10.898) 13.763 6.279 ( 3.322 -8.421 -1.992) 9.269 6.432 ( -1.447 -0.413 5.723) 5.917 6.624 ( -4.862 -5.136 -7.802) 10.531 7.265 ( -8.351 -1.511 2.912) 8.972 7.330 ( -7.354 -1.596 -3.155) 8.160 7.811 ( 0.725 -6.553 3.031) 7.257 7.878 ( 0.249 -6.142 -3.048) 6.861 8.465 ( 0.539 0.913 12.033) 12.079 8.755 ( -0.015 3.491 -14.953) 15.355 10.073 ( -1.703 -1.091 9.980) 10.183 10.294 ( -4.153 5.133 -10.743) 12.610 10.522 ( -2.115 -4.392 5.802) 7.578 10.636 ( -2.553 -6.103 -4.661) 8.092 10.844 ( 2.678 5.582 0.346) 6.201 10.854 ( -2.405 2.554 -0.944) 3.632 10.872 ( 2.855 -1.334 0.387) 3.175 10.928 ( 3.643 3.251 -3.241) 5.860 11.583 ( 7.846 6.494 10.781) 14.831 11.768 ( 6.008 9.295 -6.515) 12.843 12.448 ( 4.083 15.713 1.266) 16.285 12.500 ( 1.277 5.533 -3.502) 6.672 12.998 ( 0.955 5.856 0.666) 5.971 13.082 ( 6.374 1.758 -6.863) 9.530 13.512 ( -6.805 -10.800 3.026) 13.119 13.591 ( -5.504 -12.563 -4.427) 14.412 13.989 ( -0.126 2.433 9.776) 10.075 14.145 ( 7.094 6.789 -4.909) 10.978 14.292 ( 5.765 0.956 9.114) 10.827 14.456 ( 2.993 -0.168 -6.000) 6.707 15.049 ( -4.712 -6.248 7.909) 11.126 15.232 ( -0.923 -2.723 -8.817) 9.273 15.745 ( -3.852 -3.584 1.599) 5.499 15.770 ( -3.662 -2.380 -0.557) 4.402 18.215 ( 0.778 0.043 2.143) 2.281 18.260 ( 0.311 1.798 -2.074) 2.762 21.602 ( -3.147 -0.580 2.541) 4.086 21.627 ( -2.184 0.444 0.009) 2.228 21.833 ( 0.923 -0.528 3.558) 3.713 21.971 ( 1.940 -1.274 -9.039) 9.332 26.707 ( 1.363 -2.378 1.717) 3.234 26.722 ( -0.523 -1.779 0.163) 1.861 26.974 ( 1.019 2.708 -3.591) 4.611 27.022 ( -0.348 2.088 -7.430) 7.726 27.712 ( 0.856 -1.969 2.473) 3.275 27.802 ( -0.547 -0.475 -5.906) 5.950 28.142 ( 6.110 6.156 9.671) 12.990 28.278 ( 5.040 5.533 -1.906) 7.723 28.504 ( -2.341 -0.522 4.469) 5.072 28.555 ( -0.789 0.780 -0.030) 1.110 29.184 ( -6.395 -6.823 15.809) 18.368 29.523 ( -11.689 -10.278 -15.546) 21.999 29.803 ( -0.229 -1.532 1.969) 2.506 29.835 ( 1.090 -1.927 -1.181) 2.509 30.350 ( 1.215 5.250 3.628) 6.496 30.431 ( -0.033 8.725 -3.741) 9.493 31.021 ( -2.863 -7.199 16.569) 18.291 31.346 ( -1.689 -8.595 -14.258) 16.734 ======================= Grid point 195 (39/45) ======================= q-point: ( 0.44 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( 3.413 -1.741 0.734) 3.901 1.514 ( 0.746 -2.424 -1.506) 2.950 1.846 ( -2.710 -4.063 6.209) 7.900 1.959 ( 4.688 -4.218 -0.859) 6.364 2.078 ( -7.965 5.745 3.189) 10.326 2.177 ( 3.608 5.230 -1.401) 6.506 2.460 ( -3.240 -0.162 7.443) 8.119 2.540 ( -0.395 -3.162 -1.261) 3.427 2.710 ( 3.599 1.958 -0.709) 4.158 2.796 ( 2.656 0.729 -6.960) 7.485 3.038 ( 1.072 -5.801 4.822) 7.620 3.140 ( 2.797 -3.952 -4.937) 6.915 3.556 ( -2.728 5.117 2.789) 6.435 3.620 ( -5.893 4.786 -2.658) 8.043 3.922 ( 0.664 -0.346 3.986) 4.056 4.004 ( 0.808 -0.482 -3.790) 3.905 4.821 ( -0.816 2.426 3.171) 4.075 4.862 ( 0.368 5.287 4.545) 6.982 4.895 ( 2.306 2.393 -1.343) 3.584 4.994 ( -0.696 6.238 -4.752) 7.872 5.068 ( -7.755 1.653 5.565) 9.687 5.213 ( -3.729 2.882 -6.474) 8.007 5.468 ( 0.451 -8.100 0.246) 8.116 5.509 ( 0.652 -5.445 -2.743) 6.131 5.744 ( 3.842 0.704 7.889) 8.803 5.899 ( 1.096 -0.581 -5.570) 5.706 6.193 ( 7.371 -13.684 6.186) 16.729 6.202 ( -0.486 -2.709 6.757) 7.296 6.491 ( 3.382 0.291 -2.666) 4.316 6.543 ( 0.114 -0.181 -6.883) 6.886 7.179 ( -2.896 3.618 3.409) 5.753 7.258 ( -2.245 3.453 -3.879) 5.657 7.783 ( 3.279 -5.882 3.096) 7.411 7.850 ( 2.926 -5.032 -2.858) 6.485 8.475 ( -0.073 0.430 12.194) 12.201 8.772 ( -1.479 2.826 -15.373) 15.700 10.065 ( 0.625 1.993 10.576) 10.781 10.292 ( -4.014 8.062 -10.447) 13.793 10.470 ( 0.651 -2.543 4.383) 5.108 10.558 ( 1.155 -6.510 -4.014) 7.735 10.819 ( -1.172 0.013 3.301) 3.503 10.863 ( -0.411 -0.746 -1.560) 1.778 10.936 ( -0.346 4.217 0.753) 4.298 11.004 ( 0.872 1.505 -4.966) 5.262 11.714 ( 1.152 3.158 8.466) 9.109 11.868 ( -3.200 4.820 -6.047) 8.368 12.514 ( -6.751 4.008 5.373) 9.514 12.642 ( -0.988 10.817 -4.754) 11.857 12.967 ( -6.032 -3.231 -2.856) 7.415 13.018 ( -5.159 -0.670 -5.567) 7.619 13.462 ( 8.319 -4.154 2.074) 9.527 13.527 ( 7.422 -4.709 -3.355) 9.409 13.991 ( -2.327 2.251 13.732) 14.108 14.248 ( -0.975 0.065 -8.907) 8.960 14.353 ( 1.625 -2.358 6.957) 7.523 14.495 ( 3.245 -1.128 -5.171) 6.208 14.951 ( 0.910 -4.235 12.675) 13.394 15.201 ( 0.964 -2.985 -10.936) 11.376 15.695 ( 0.197 -0.131 1.765) 1.781 15.730 ( -0.493 0.879 -1.292) 1.639 18.225 ( 0.425 -0.415 2.386) 2.459 18.272 ( -0.934 1.472 -2.074) 2.709 21.571 ( -0.698 1.185 3.290) 3.566 21.614 ( -0.747 1.936 -0.772) 2.214 21.832 ( 0.047 -1.200 4.581) 4.736 21.983 ( 1.487 -1.962 -9.105) 9.432 26.698 ( 0.205 -2.352 1.800) 2.969 26.711 ( 1.331 -1.964 0.615) 2.451 27.003 ( -0.782 1.835 -4.812) 5.209 27.030 ( -0.397 2.065 -7.169) 7.471 27.707 ( 0.929 -2.264 2.212) 3.299 27.797 ( 0.288 -0.257 -6.182) 6.195 28.269 ( -0.018 1.699 9.386) 9.538 28.334 ( -1.008 0.981 6.726) 6.872 28.482 ( -0.096 2.156 2.330) 3.176 28.541 ( -1.678 1.398 -1.022) 2.411 29.103 ( 0.127 -1.166 8.043) 8.128 29.341 ( 0.857 -3.050 -13.569) 13.934 29.792 ( 0.486 -1.123 2.462) 2.750 29.837 ( 1.258 -1.835 -1.636) 2.762 30.392 ( -2.394 4.724 4.398) 6.884 30.483 ( -3.807 7.928 -3.923) 9.630 30.958 ( 2.682 -5.026 16.486) 17.443 31.286 ( 3.852 -7.021 -14.451) 16.522 ======================= Grid point 197 (40/45) ======================= q-point: (-0.44 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.446 ( -5.037 -4.518 0.739) 6.807 1.496 ( -1.352 -2.379 -3.042) 4.092 1.758 ( -3.205 -3.979 10.460) 11.641 1.924 ( -8.488 -0.722 0.380) 8.527 2.013 ( 1.040 -2.391 2.317) 3.488 2.150 ( -9.875 1.407 -6.028) 11.654 2.480 ( 4.537 2.618 4.648) 7.003 2.537 ( 3.030 -0.612 -1.248) 3.333 2.857 ( 7.472 4.659 -0.241) 8.808 2.895 ( 5.793 2.087 -3.555) 7.110 2.992 ( 1.183 -5.660 5.514) 7.990 3.104 ( -0.196 -4.050 -5.181) 6.579 3.553 ( -3.423 4.809 1.599) 6.116 3.584 ( -3.583 4.167 -0.899) 5.569 3.880 ( -3.566 -2.540 3.315) 5.491 3.967 ( -2.995 -3.419 -4.069) 6.100 4.698 ( -9.700 -1.061 1.083) 9.817 4.740 ( -11.090 -3.130 -2.073) 11.708 4.948 ( -1.477 4.094 3.134) 5.363 5.011 ( -6.426 4.301 -1.921) 7.968 5.106 ( 5.184 1.717 6.672) 8.622 5.255 ( 2.223 3.313 -4.961) 6.367 5.451 ( 4.977 -4.802 -1.659) 7.112 5.513 ( 3.522 0.560 -5.636) 6.669 5.824 ( 2.019 1.511 7.646) 8.051 5.897 ( 1.357 -3.464 0.616) 3.771 6.132 ( -0.700 -0.474 2.952) 3.070 6.198 ( 4.849 -9.597 -1.763) 10.896 6.553 ( 7.953 -2.949 1.625) 8.636 6.604 ( 3.002 4.063 -2.109) 5.474 7.247 ( 5.380 6.189 3.509) 8.920 7.328 ( 5.261 5.778 -3.992) 8.775 7.807 ( 5.215 -4.090 3.276) 7.393 7.877 ( 4.891 -3.224 -2.979) 6.572 8.471 ( -0.764 0.080 11.728) 11.753 8.760 ( -2.854 1.887 -15.114) 15.496 10.104 ( 0.589 1.735 9.172) 9.353 10.291 ( -3.400 4.509 -8.138) 9.905 10.503 ( 4.098 0.592 4.280) 5.955 10.597 ( 7.799 -0.130 -3.860) 8.703 10.817 ( 0.217 -0.071 2.252) 2.264 10.843 ( -0.051 -2.082 -0.536) 2.150 10.916 ( -5.654 1.179 -0.181) 5.778 10.977 ( -3.793 -0.533 -4.831) 6.165 11.659 ( -9.432 0.138 3.929) 10.219 11.731 ( -12.992 -4.104 -3.195) 13.994 12.373 ( -11.604 5.033 8.998) 15.523 12.575 ( -10.984 2.703 -8.067) 13.894 12.839 ( -3.274 -4.152 3.663) 6.433 13.026 ( 0.122 -2.648 -12.689) 12.962 13.611 ( 10.256 1.434 3.329) 10.877 13.681 ( 12.391 0.681 -2.933) 12.751 13.955 ( -3.675 0.161 11.180) 11.770 14.163 ( -6.277 -1.298 -6.717) 9.284 14.286 ( -5.077 -5.117 9.819) 12.181 14.475 ( -3.669 -3.122 -6.193) 7.846 15.028 ( 8.487 0.892 8.372) 11.954 15.219 ( 3.110 -0.650 -9.151) 9.687 15.749 ( 5.290 1.495 1.282) 5.645 15.768 ( 3.534 2.009 -0.299) 4.077 18.220 ( -0.293 -0.701 1.855) 2.004 18.258 ( -1.829 0.712 -1.744) 2.626 21.601 ( 1.978 2.352 2.670) 4.071 21.637 ( 0.793 2.554 -0.777) 2.784 21.818 ( 0.068 -1.648 4.964) 5.231 21.978 ( 0.091 -2.063 -9.828) 10.043 26.685 ( 0.868 -1.950 2.327) 3.158 26.720 ( 1.779 -1.050 -1.069) 2.326 26.984 ( -2.563 0.606 -3.127) 4.088 27.039 ( -1.346 1.463 -7.330) 7.595 27.704 ( 1.166 -1.723 2.941) 3.602 27.805 ( 0.715 0.141 -6.484) 6.525 28.151 ( -8.600 -2.195 9.701) 13.149 28.283 ( -7.068 -1.487 -1.396) 7.356 28.522 ( 1.328 2.347 3.058) 4.078 28.540 ( -0.085 0.575 1.588) 1.691 29.169 ( 8.850 1.868 15.283) 17.759 29.505 ( 14.641 4.542 -15.684) 21.932 29.797 ( 1.144 -0.654 2.453) 2.785 29.843 ( 1.513 -1.561 -2.064) 2.998 30.356 ( -5.384 1.946 4.589) 7.337 30.449 ( -7.094 4.441 -3.948) 9.254 31.017 ( 7.754 -1.182 16.427) 18.204 31.342 ( 8.343 -2.957 -14.344) 16.855 ======================= Grid point 198 (41/45) ======================= q-point: (-0.33 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.290 ( -8.394 -2.950 4.248) 9.859 1.437 ( -3.028 -0.639 -8.783) 9.312 1.630 ( -9.703 -4.140 10.195) 14.670 1.707 ( -14.559 -1.493 0.900) 14.663 1.932 ( -10.546 -2.763 0.626) 10.920 2.033 ( -1.255 -0.201 -3.936) 4.136 2.634 ( 7.934 2.207 0.345) 8.243 2.638 ( 8.901 4.553 1.090) 10.057 2.915 ( 1.458 -4.673 2.079) 5.318 2.947 ( 0.951 -2.172 -0.568) 2.439 3.043 ( 5.360 2.184 3.243) 6.635 3.170 ( 7.917 2.031 -7.377) 11.011 3.548 ( -3.066 4.858 2.816) 6.397 3.570 ( -1.898 3.069 0.260) 3.618 3.785 ( -4.431 -1.630 0.692) 4.772 3.850 ( -5.135 -6.331 -4.100) 9.125 4.523 ( -10.865 -1.099 0.437) 10.929 4.565 ( -5.368 -1.293 -3.520) 6.548 4.914 ( -6.587 -0.680 2.219) 6.984 4.936 ( -2.182 -0.928 -0.177) 2.378 5.111 ( -3.857 0.300 3.259) 5.059 5.226 ( -6.112 -2.120 -7.496) 9.901 5.555 ( 5.510 2.407 -0.075) 6.013 5.588 ( 1.722 2.966 -2.014) 3.977 5.787 ( -3.227 -1.036 7.049) 7.821 5.899 ( -1.897 -1.983 -3.208) 4.221 6.154 ( 5.972 -0.896 6.276) 8.710 6.272 ( 8.155 0.197 -4.238) 9.192 6.709 ( 14.120 -1.452 4.201) 14.803 6.749 ( 11.435 4.034 0.258) 12.129 7.454 ( 12.121 5.670 2.981) 13.710 7.519 ( 11.325 4.382 -3.013) 12.511 7.868 ( 5.396 -1.970 3.326) 6.638 7.940 ( 5.129 -1.294 -3.230) 6.198 8.447 ( -2.019 -0.561 10.610) 10.815 8.709 ( -4.747 0.333 -13.942) 14.732 10.111 ( -0.102 0.193 7.670) 7.673 10.277 ( -2.361 3.328 -7.897) 8.889 10.602 ( 4.902 1.461 7.853) 9.372 10.691 ( -6.814 -5.825 3.000) 9.453 10.740 ( -6.434 -1.438 -3.930) 7.675 10.770 ( 1.550 -2.868 -4.925) 5.906 10.885 ( 1.992 2.970 1.412) 3.845 10.965 ( 2.982 2.016 -5.911) 6.921 11.444 ( -12.246 -7.065 2.355) 14.332 11.468 ( -14.383 2.172 0.063) 14.546 12.287 ( -7.524 9.322 5.262) 13.084 12.404 ( -9.624 -3.775 -3.010) 10.767 12.724 ( -7.078 -2.739 1.860) 7.814 12.916 ( -8.189 -5.265 -13.782) 16.874 13.769 ( 4.760 2.872 6.641) 8.661 13.863 ( 0.911 -5.001 6.422) 8.190 13.904 ( 4.963 2.978 -2.392) 6.263 14.047 ( -6.501 -1.820 -7.278) 9.927 14.132 ( -6.606 -2.530 10.917) 13.009 14.344 ( -8.809 -1.772 -7.164) 11.492 15.182 ( 8.272 1.609 2.786) 8.876 15.272 ( 3.070 0.552 -5.146) 6.017 15.872 ( 7.426 1.380 1.909) 7.790 15.886 ( 7.887 1.701 0.497) 8.084 18.208 ( -0.310 -0.375 1.242) 1.334 18.238 ( -0.765 0.272 -1.558) 1.757 21.664 ( 2.431 2.054 1.523) 3.528 21.684 ( 2.717 1.550 -0.188) 3.133 21.807 ( 0.157 -1.050 3.484) 3.642 21.944 ( -2.147 -1.764 -9.766) 10.154 26.694 ( 1.679 -0.563 2.769) 3.287 26.754 ( 2.746 0.224 -2.994) 4.068 26.931 ( -3.888 -0.497 -1.028) 4.053 27.006 ( -3.375 -0.029 -6.897) 7.679 27.719 ( 2.117 -0.497 3.818) 4.394 27.825 ( 1.360 0.688 -6.025) 6.214 28.002 ( -7.080 -1.358 7.923) 10.712 28.135 ( -7.890 -1.533 -4.297) 9.114 28.537 ( -0.197 -0.384 1.877) 1.926 28.544 ( -0.514 0.742 1.294) 1.578 29.415 ( 16.877 3.212 22.622) 28.406 29.776 ( 7.696 3.175 -7.220) 11.020 29.817 ( 1.553 0.044 1.806) 2.382 29.881 ( 8.346 -0.650 -9.735) 12.839 30.275 ( -5.041 -0.071 3.628) 6.212 30.353 ( -7.246 1.198 -3.448) 8.114 31.178 ( 11.631 1.337 15.368) 19.320 31.482 ( 9.770 0.175 -13.517) 16.679 ======================= Grid point 203 (42/45) ======================= q-point: ( 0.22 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.393 ( 2.211 3.860 2.074) 4.908 1.461 ( 0.110 1.726 -3.588) 3.983 1.738 ( 4.572 3.083 8.783) 10.370 1.909 ( 0.151 1.395 -6.075) 6.235 1.976 ( 3.912 8.860 10.079) 13.978 2.161 ( 4.492 8.865 -7.198) 12.271 2.530 ( -0.415 -7.281 3.382) 8.039 2.579 ( 0.329 -3.684 0.868) 3.799 2.802 ( -8.174 -0.246 1.366) 8.291 2.870 ( -5.637 -2.784 -3.714) 7.302 2.991 ( 0.996 -3.452 2.071) 4.147 3.067 ( -2.092 -6.970 -3.753) 8.188 3.638 ( 1.503 5.221 4.875) 7.300 3.690 ( 8.890 0.099 0.531) 8.906 3.836 ( -0.984 3.498 -0.133) 3.637 3.884 ( 1.274 5.727 -5.558) 8.082 4.667 ( 2.659 9.424 1.116) 9.855 4.714 ( 6.374 9.758 -3.225) 12.094 4.945 ( -2.175 4.241 3.976) 6.207 5.008 ( 0.368 7.580 -1.263) 7.693 5.188 ( 5.538 -0.821 5.259) 7.681 5.305 ( 2.694 0.804 -5.496) 6.173 5.459 ( -0.800 -9.720 1.904) 9.937 5.554 ( -1.916 -5.562 -5.246) 7.882 5.780 ( -3.860 -1.646 7.581) 8.665 5.907 ( 2.525 -3.306 0.703) 4.219 6.023 ( -7.474 -2.309 2.791) 8.306 6.177 ( 0.394 -5.942 -7.634) 9.682 6.484 ( -6.208 -3.238 7.921) 10.572 6.640 ( -3.036 -5.648 -5.749) 8.612 7.334 ( -2.126 -5.610 2.737) 6.594 7.397 ( -2.892 -4.821 -3.102) 6.421 7.757 ( -3.025 -5.814 2.913) 7.172 7.829 ( -3.496 -6.015 -3.751) 7.904 8.471 ( 0.426 1.290 13.176) 13.246 8.779 ( 1.517 3.134 -15.686) 16.068 10.101 ( -1.562 0.568 12.364) 12.475 10.340 ( 1.711 1.034 -10.100) 10.296 10.507 ( -2.733 -6.545 6.433) 9.576 10.665 ( -2.249 -4.161 -7.630) 8.977 10.772 ( 3.472 2.952 4.811) 6.627 10.879 ( 3.597 -1.031 -3.675) 5.245 10.890 ( 0.856 6.946 -0.520) 7.018 10.937 ( -2.774 2.807 -3.116) 5.028 11.591 ( 2.421 13.014 8.554) 15.760 11.735 ( 9.208 10.386 -4.994) 14.752 12.495 ( 6.965 7.536 3.496) 10.841 12.571 ( 3.903 14.097 -2.541) 14.847 12.873 ( 11.606 1.307 0.497) 11.690 13.005 ( 4.498 4.411 -10.359) 12.124 13.574 ( -11.209 -10.548 2.640) 15.616 13.637 ( -12.481 -12.434 -3.061) 17.881 13.977 ( 4.587 3.988 8.695) 10.609 14.143 ( 2.402 7.522 -6.882) 10.474 14.229 ( 2.592 2.848 12.696) 13.268 14.433 ( 0.939 2.733 -6.126) 6.773 15.048 ( -4.010 -8.701 6.803) 11.751 15.219 ( -1.574 -3.880 -8.728) 9.681 15.764 ( -2.977 -4.865 1.743) 5.964 15.789 ( -2.107 -3.809 -0.463) 4.377 18.211 ( 0.083 0.492 2.668) 2.714 18.266 ( 1.099 1.775 -2.513) 3.267 21.633 ( -0.981 -2.033 2.467) 3.344 21.659 ( -1.261 -0.626 0.293) 1.438 21.809 ( 1.161 -0.034 3.220) 3.423 21.946 ( -0.663 -0.178 -9.212) 9.237 26.672 ( 0.115 -1.404 2.837) 3.167 26.712 ( -1.002 -2.242 -1.143) 2.708 26.986 ( 1.195 3.018 -2.913) 4.362 27.046 ( 0.318 2.014 -7.693) 7.959 27.688 ( -0.456 -1.485 3.612) 3.932 27.805 ( -0.713 -1.095 -7.369) 7.484 28.126 ( 4.042 7.739 9.752) 13.089 28.266 ( 3.964 7.362 -2.405) 8.701 28.530 ( -0.902 0.113 3.565) 3.679 28.560 ( 0.879 0.147 0.972) 1.318 29.197 ( -4.843 -9.889 17.085) 20.326 29.567 ( -7.541 -15.115 -17.533) 24.346 29.791 ( -0.562 -1.417 2.071) 2.571 29.818 ( -1.040 -0.823 -0.237) 1.348 30.377 ( 3.286 6.568 5.641) 9.260 30.496 ( 4.114 8.715 -5.191) 10.946 31.002 ( -4.984 -9.001 15.400) 18.521 31.305 ( -5.546 -10.082 -13.232) 17.536 ======================= Grid point 204 (43/45) ======================= q-point: ( 0.33 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.422 ( 1.632 -2.094 3.298) 4.234 1.484 ( 1.086 -0.232 -2.405) 2.649 1.826 ( 5.317 -1.948 2.842) 6.336 1.844 ( -2.030 -3.873 1.460) 4.610 2.170 ( 4.745 7.671 3.558) 9.697 2.250 ( -3.379 4.937 -4.476) 7.472 2.477 ( -0.207 -0.548 7.213) 7.237 2.567 ( -1.980 1.108 2.768) 3.579 2.705 ( -1.950 0.718 -1.090) 2.347 2.775 ( -1.470 -1.035 -3.898) 4.293 2.965 ( -1.400 -7.223 0.382) 7.367 3.008 ( 5.395 -6.252 -3.572) 8.997 3.685 ( -3.053 7.466 3.838) 8.933 3.761 ( -3.547 3.657 -2.368) 5.618 3.872 ( 3.981 0.137 3.770) 5.485 3.967 ( 3.147 0.944 -5.556) 6.455 4.819 ( 4.905 9.166 3.493) 10.967 4.892 ( 3.481 7.506 -3.386) 8.940 4.946 ( -3.304 4.703 6.759) 8.872 5.083 ( -0.025 7.372 -5.308) 9.085 5.202 ( -4.501 -1.574 4.718) 6.708 5.303 ( -2.401 -0.403 -3.727) 4.451 5.380 ( 1.873 -6.983 2.513) 7.654 5.438 ( -3.046 -8.599 -3.563) 9.794 5.670 ( 0.149 -5.295 11.791) 12.927 5.911 ( -4.539 -0.259 -2.554) 5.214 5.953 ( 7.739 -5.120 2.912) 9.726 6.143 ( 1.951 -7.450 -9.110) 11.929 6.454 ( 1.134 1.632 1.827) 2.699 6.546 ( -2.333 -3.140 -5.222) 6.525 7.277 ( -3.470 2.730 2.662) 5.156 7.338 ( -2.662 1.734 -2.874) 4.284 7.677 ( 0.823 -6.545 2.200) 6.954 7.739 ( 1.315 -7.736 -3.524) 8.602 8.484 ( -0.044 0.848 14.420) 14.445 8.816 ( -0.250 2.447 -16.571) 16.752 10.094 ( -0.848 3.188 17.502) 17.810 10.357 ( -0.748 -0.115 -6.756) 6.798 10.417 ( 1.540 -6.852 3.625) 7.903 10.588 ( -5.615 2.245 -10.876) 12.444 10.832 ( 1.266 -0.623 2.814) 3.148 10.873 ( -0.971 -0.478 -1.026) 1.492 10.947 ( 0.826 3.588 0.588) 3.728 10.996 ( 2.591 2.529 -3.725) 5.195 11.749 ( 1.987 10.665 8.541) 13.807 11.921 ( 3.046 4.922 -7.298) 9.315 12.654 ( 0.307 11.846 4.630) 12.723 12.766 ( 1.959 16.748 -5.021) 17.594 13.039 ( 0.647 -2.162 -0.072) 2.258 13.115 ( 1.469 1.248 -5.516) 5.844 13.289 ( -5.611 -11.995 0.962) 13.277 13.340 ( -0.047 -13.065 -3.592) 13.550 14.055 ( -0.523 4.394 11.344) 12.176 14.231 ( 1.881 -1.900 1.134) 2.904 14.301 ( 4.265 3.806 0.751) 5.766 14.436 ( 0.249 -1.436 -5.673) 5.857 14.906 ( -2.342 -7.793 11.618) 14.184 15.157 ( -0.446 -4.345 -11.842) 12.622 15.701 ( -1.138 -1.163 2.435) 2.929 15.747 ( -0.888 -0.302 -1.610) 1.863 18.218 ( 0.245 0.182 3.900) 3.912 18.295 ( 0.130 1.576 -3.301) 3.660 21.605 ( -1.541 0.841 3.590) 3.996 21.640 ( -0.585 0.320 0.878) 1.103 21.828 ( 0.174 0.609 1.168) 1.328 21.930 ( 1.115 -2.869 -7.513) 8.118 26.667 ( 0.868 -1.483 2.312) 2.881 26.681 ( -0.261 -1.991 1.008) 2.247 27.027 ( 0.512 2.444 -5.068) 5.650 27.056 ( -0.672 1.115 -7.429) 7.542 27.674 ( 0.430 -1.683 3.032) 3.494 27.788 ( -0.060 -0.847 -7.818) 7.864 28.265 ( 3.847 6.166 10.901) 13.102 28.359 ( 0.336 1.970 4.586) 5.003 28.514 ( -1.289 1.233 4.335) 4.687 28.576 ( -0.110 1.458 -0.821) 1.677 29.096 ( -0.579 -1.406 5.936) 6.128 29.320 ( -5.455 -10.550 -13.614) 18.067 29.774 ( 0.110 -1.221 1.966) 2.317 29.802 ( 0.423 -1.516 -0.484) 1.646 30.487 ( 0.087 8.799 7.173) 11.353 30.632 ( -0.738 11.955 -6.212) 13.492 30.862 ( -0.627 -9.161 13.959) 16.708 31.141 ( 0.276 -12.632 -12.289) 17.625 ======================= Grid point 205 (44/45) ======================= q-point: (-0.56 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.428 ( 1.754 -3.033 3.386) 4.872 1.487 ( -0.062 -1.194 -1.861) 2.212 1.784 ( -2.299 -1.210 4.888) 5.536 1.875 ( 4.279 -3.559 -2.394) 6.058 2.151 ( -10.000 1.898 5.274) 11.464 2.256 ( -0.841 3.004 -4.597) 5.556 2.470 ( -1.803 0.890 6.336) 6.648 2.550 ( -1.966 2.887 0.995) 3.632 2.766 ( 6.307 2.722 0.143) 6.871 2.804 ( 3.933 -2.970 -2.023) 5.327 2.909 ( 2.887 -2.791 3.236) 5.158 3.025 ( 3.703 -6.714 -6.913) 10.324 3.691 ( -4.710 7.901 1.987) 9.411 3.714 ( -5.668 3.832 0.420) 6.855 3.892 ( -0.449 -2.707 2.519) 3.725 3.974 ( -1.613 -2.472 -5.293) 6.060 4.838 ( -8.515 -0.585 3.206) 9.117 4.909 ( -9.086 -0.305 -3.589) 9.774 4.994 ( -0.350 3.004 6.232) 6.927 5.049 ( 1.378 4.334 3.804) 5.929 5.190 ( -6.344 5.618 -1.100) 8.545 5.282 ( 0.529 2.495 -5.291) 5.874 5.319 ( 4.376 -3.418 2.797) 6.217 5.432 ( 5.807 -0.709 -5.636) 8.123 5.736 ( 10.759 -5.642 11.414) 16.669 5.847 ( -2.677 0.035 4.662) 5.376 6.030 ( 5.008 -5.202 -1.289) 7.335 6.100 ( 2.252 -4.055 -11.698) 12.584 6.466 ( 0.131 -1.089 2.573) 2.797 6.554 ( 4.257 -0.062 -4.909) 6.498 7.270 ( -1.333 4.655 2.940) 5.665 7.338 ( -0.270 3.370 -3.314) 4.734 7.674 ( 5.109 -3.987 2.466) 6.935 7.741 ( 6.108 -4.977 -3.638) 8.678 8.485 ( -0.567 0.389 14.371) 14.388 8.817 ( -1.844 1.367 -16.630) 16.788 10.117 ( -0.614 1.392 18.094) 18.158 10.333 ( 0.851 0.195 -1.986) 2.170 10.432 ( 4.361 -5.370 -0.601) 6.944 10.572 ( -0.835 8.327 -11.489) 14.214 10.820 ( -1.472 -1.316 1.308) 2.369 10.854 ( -1.054 1.708 -0.106) 2.010 10.973 ( -0.877 -0.133 0.463) 1.001 11.007 ( -1.864 -1.668 -2.947) 3.865 11.796 ( -6.597 2.483 4.891) 8.580 11.896 ( -7.366 -0.352 -4.290) 8.531 12.659 ( -13.788 8.213 6.960) 17.493 12.817 ( -12.581 4.539 -3.431) 13.807 12.903 ( -6.715 0.441 -1.800) 6.965 13.022 ( 0.076 3.449 -9.307) 9.926 13.366 ( 15.276 -6.397 2.086) 16.693 13.422 ( 14.799 -6.890 -3.180) 16.631 14.047 ( -4.668 3.152 11.187) 12.525 14.217 ( -0.386 -1.940 1.681) 2.596 14.306 ( -3.838 -1.944 1.239) 4.477 14.462 ( 2.038 -2.409 -6.952) 7.634 14.892 ( 6.938 -1.078 12.332) 14.191 15.151 ( 3.389 -1.420 -12.028) 12.577 15.701 ( 1.658 0.359 2.411) 2.948 15.747 ( 0.713 0.603 -1.596) 1.849 18.219 ( -0.156 -0.191 3.849) 3.857 18.295 ( -1.468 0.699 -3.237) 3.622 21.604 ( -0.007 1.697 3.658) 4.032 21.645 ( 0.519 0.531 0.465) 0.876 21.819 ( -1.368 0.427 1.958) 2.426 21.936 ( 2.283 -2.509 -7.970) 8.662 26.661 ( 0.307 -0.989 2.554) 2.756 26.681 ( 1.655 -0.864 0.620) 1.968 27.029 ( -2.034 0.667 -4.896) 5.344 27.062 ( -0.117 0.785 -7.477) 7.519 27.672 ( 0.968 -1.056 3.163) 3.473 27.789 ( 0.832 -0.417 -7.962) 8.016 28.270 ( -6.984 -0.640 10.739) 12.826 28.357 ( -1.642 0.843 5.057) 5.383 28.524 ( 0.556 1.200 4.048) 4.258 28.568 ( -2.011 1.213 -0.358) 2.376 29.093 ( 0.884 0.036 5.502) 5.572 29.312 ( 11.165 -0.088 -13.636) 17.624 29.773 ( 0.894 -0.634 2.042) 2.317 29.803 ( 1.323 -1.231 -0.658) 1.923 30.492 ( -7.319 4.149 7.384) 11.194 30.638 ( -9.384 6.274 -6.086) 12.824 30.859 ( 8.055 -3.906 13.788) 16.440 31.138 ( 10.622 -6.478 -12.337) 17.521 ======================= Grid point 213 (45/45) ======================= q-point: ( 0.33 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 2.01e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 73 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.392 ( -0.000 -0.000 4.674) 4.674 1.477 ( -0.000 -0.000 -2.605) 2.605 1.807 ( -0.506 -1.012 1.694) 2.037 1.807 ( 0.506 1.012 1.694) 2.037 2.258 ( -0.946 -1.893 -1.315) 2.491 2.258 ( 0.946 1.893 -1.315) 2.491 2.555 ( -1.837 -3.675 6.053) 7.315 2.555 ( 1.837 3.675 6.053) 7.315 2.707 ( -0.000 -0.000 5.239) 5.239 2.775 ( 0.000 -0.000 -1.106) 1.106 2.900 ( -1.808 -3.616 -5.841) 7.104 2.900 ( 1.808 3.616 -5.841) 7.104 3.788 ( -0.621 -1.242 1.525) 2.063 3.788 ( 0.621 1.242 1.525) 2.063 3.863 ( -0.000 0.000 3.261) 3.261 3.977 ( -0.000 -0.000 -6.901) 6.901 4.951 ( -1.097 -2.194 1.428) 2.839 4.951 ( 1.097 2.194 1.428) 2.839 5.013 ( 0.000 -0.000 9.937) 9.937 5.179 ( -1.999 -3.998 -2.402) 5.074 5.179 ( 1.999 3.998 -2.402) 5.074 5.204 ( 0.000 0.000 -6.650) 6.650 5.363 ( -0.558 -1.116 1.181) 1.718 5.363 ( 0.558 1.116 1.181) 1.718 5.573 ( 0.000 -0.000 17.190) 17.190 5.929 ( -1.709 -3.418 2.209) 4.414 5.929 ( 1.709 3.418 2.209) 4.414 6.032 ( -0.000 -0.000 -24.570) 24.570 6.492 ( -1.150 -2.299 -0.594) 2.639 6.492 ( 1.150 2.299 -0.594) 2.639 7.342 ( -1.177 -2.354 0.604) 2.700 7.342 ( 1.177 2.354 0.604) 2.700 7.626 ( -1.169 -2.337 -1.581) 3.054 7.626 ( 1.169 2.337 -1.581) 3.054 8.492 ( -0.000 -0.000 15.264) 15.264 8.839 ( -0.000 -0.000 -17.180) 17.180 10.143 ( -0.000 -0.000 25.059) 25.059 10.335 ( -0.635 -1.269 -1.197) 1.857 10.335 ( 0.635 1.269 -1.197) 1.857 10.627 ( -0.000 -0.000 -20.400) 20.400 10.852 ( -0.865 -1.730 2.231) 2.953 10.852 ( 0.865 1.730 2.231) 2.953 10.996 ( -0.796 -1.593 -0.338) 1.813 10.996 ( 0.796 1.593 -0.338) 1.813 11.916 ( -2.105 -4.211 -0.415) 4.726 11.916 ( 2.105 4.211 -0.415) 4.726 12.917 ( -4.433 -8.867 5.150) 11.171 12.917 ( 4.433 8.867 5.150) 11.171 13.068 ( -3.765 -7.529 -9.065) 12.371 13.068 ( 3.765 7.529 -9.065) 12.371 13.114 ( -0.000 -0.000 1.323) 1.323 13.149 ( -0.000 -0.000 -1.895) 1.895 14.148 ( -2.269 -4.538 9.200) 10.506 14.148 ( 2.269 4.538 9.200) 10.506 14.385 ( -1.960 -3.919 -6.027) 7.451 14.385 ( 1.960 3.919 -6.027) 7.451 14.820 ( -0.000 -0.000 13.942) 13.942 15.110 ( -0.000 -0.000 -13.426) 13.426 15.692 ( -0.000 -0.000 2.819) 2.819 15.746 ( -0.000 -0.000 -1.908) 1.908 18.220 ( -0.000 -0.000 4.700) 4.700 18.311 ( -0.000 -0.000 -3.846) 3.846 21.628 ( -0.617 -1.235 3.302) 3.579 21.628 ( 0.617 1.235 3.302) 3.579 21.869 ( -1.509 -3.018 -4.036) 5.261 21.869 ( 1.509 3.018 -4.036) 5.261 26.657 ( -0.198 -0.396 2.026) 2.074 26.657 ( 0.198 0.396 2.026) 2.074 27.058 ( -0.385 -0.769 -6.557) 6.614 27.058 ( 0.385 0.769 -6.557) 6.614 27.657 ( -0.000 -0.000 3.110) 3.110 27.779 ( -0.000 -0.000 -8.495) 8.495 28.351 ( -1.120 -2.241 9.776) 10.092 28.351 ( 1.120 2.241 9.776) 10.092 28.526 ( -0.000 -0.000 5.344) 5.344 28.596 ( -0.000 -0.000 -0.989) 0.989 29.150 ( -2.958 -5.916 -6.309) 9.140 29.150 ( 2.958 5.916 -6.309) 9.140 29.762 ( -0.000 -0.000 1.827) 1.827 29.786 ( -0.000 -0.000 -0.373) 0.373 30.665 ( -4.238 -8.476 10.327) 14.016 30.665 ( 4.238 8.476 10.327) 14.016 30.890 ( -5.885 -11.769 -8.987) 15.935 30.890 ( 5.885 11.769 -8.987) 15.935 =================== 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 3/34020 10.0 750.723 750.723 638.438 -0.000 0.000 -0.000 3/34020 20.0 95.758 95.758 81.980 -0.000 0.000 -0.000 3/34020 30.0 36.483 36.483 31.819 -0.000 0.000 -0.000 3/34020 40.0 20.581 20.581 18.078 -0.000 0.000 -0.000 3/34020 50.0 13.934 13.934 12.253 -0.000 -0.000 -0.000 3/34020 60.0 10.461 10.461 9.189 -0.000 -0.000 -0.000 3/34020 70.0 8.379 8.379 7.350 -0.000 -0.000 -0.000 3/34020 80.0 7.007 7.007 6.139 -0.000 -0.000 -0.000 3/34020 90.0 6.039 6.039 5.288 -0.000 -0.000 -0.000 3/34020 100.0 5.320 5.320 4.658 -0.000 -0.000 -0.000 3/34020 110.0 4.765 4.765 4.172 -0.000 -0.000 -0.000 3/34020 120.0 4.324 4.324 3.787 -0.000 -0.000 -0.000 3/34020 130.0 3.964 3.964 3.472 -0.000 -0.000 -0.000 3/34020 140.0 3.663 3.663 3.211 -0.000 -0.000 -0.000 3/34020 150.0 3.409 3.409 2.990 -0.000 -0.000 -0.000 3/34020 160.0 3.191 3.191 2.801 -0.000 -0.000 -0.000 3/34020 170.0 3.000 3.000 2.637 -0.000 -0.000 -0.000 3/34020 180.0 2.833 2.833 2.493 -0.000 -0.000 -0.000 3/34020 190.0 2.685 2.685 2.366 -0.000 -0.000 -0.000 3/34020 200.0 2.553 2.553 2.253 -0.000 -0.000 -0.000 3/34020 210.0 2.433 2.433 2.152 -0.000 -0.000 -0.000 3/34020 220.0 2.325 2.325 2.060 -0.000 -0.000 -0.000 3/34020 230.0 2.227 2.227 1.978 -0.000 -0.000 -0.000 3/34020 240.0 2.137 2.137 1.902 -0.000 -0.000 -0.000 3/34020 250.0 2.055 2.055 1.834 -0.000 -0.000 -0.000 3/34020 260.0 1.979 1.979 1.770 -0.000 -0.000 -0.000 3/34020 270.0 1.909 1.909 1.712 -0.000 -0.000 -0.000 3/34020 280.0 1.844 1.844 1.658 -0.000 -0.000 -0.000 3/34020 290.0 1.783 1.783 1.607 -0.000 -0.000 -0.000 3/34020 300.0 1.726 1.726 1.561 -0.000 -0.000 -0.000 3/34020 310.0 1.673 1.673 1.517 -0.000 -0.000 -0.000 3/34020 320.0 1.623 1.623 1.476 -0.000 -0.000 -0.000 3/34020 330.0 1.577 1.577 1.437 -0.000 -0.000 -0.000 3/34020 340.0 1.533 1.533 1.401 -0.000 -0.000 -0.000 3/34020 350.0 1.491 1.491 1.366 -0.000 -0.000 -0.000 3/34020 360.0 1.452 1.452 1.334 -0.000 -0.000 -0.000 3/34020 370.0 1.415 1.415 1.303 -0.000 -0.000 -0.000 3/34020 380.0 1.379 1.379 1.273 -0.000 -0.000 -0.000 3/34020 390.0 1.346 1.346 1.245 -0.000 -0.000 -0.000 3/34020 400.0 1.314 1.314 1.219 -0.000 -0.000 -0.000 3/34020 410.0 1.284 1.284 1.193 -0.000 -0.000 -0.000 3/34020 420.0 1.255 1.255 1.169 -0.000 -0.000 -0.000 3/34020 430.0 1.227 1.227 1.145 -0.000 -0.000 -0.000 3/34020 440.0 1.200 1.200 1.123 -0.000 -0.000 -0.000 3/34020 450.0 1.175 1.175 1.102 -0.000 -0.000 -0.000 3/34020 460.0 1.151 1.151 1.081 -0.000 -0.000 -0.000 3/34020 470.0 1.128 1.128 1.061 -0.000 -0.000 -0.000 3/34020 480.0 1.105 1.105 1.042 -0.000 -0.000 -0.000 3/34020 490.0 1.084 1.084 1.023 -0.000 -0.000 -0.000 3/34020 500.0 1.063 1.063 1.006 -0.000 -0.000 -0.000 3/34020 510.0 1.043 1.043 0.988 -0.000 -0.000 -0.000 3/34020 520.0 1.024 1.024 0.972 -0.000 -0.000 -0.000 3/34020 530.0 1.006 1.006 0.956 -0.000 -0.000 -0.000 3/34020 540.0 0.988 0.988 0.940 -0.000 -0.000 -0.000 3/34020 550.0 0.971 0.971 0.925 -0.000 -0.000 -0.000 3/34020 560.0 0.954 0.954 0.911 -0.000 -0.000 -0.000 3/34020 570.0 0.938 0.938 0.897 -0.000 -0.000 -0.000 3/34020 580.0 0.923 0.923 0.883 -0.000 -0.000 -0.000 3/34020 590.0 0.908 0.908 0.870 -0.000 -0.000 -0.000 3/34020 600.0 0.893 0.893 0.857 -0.000 -0.000 -0.000 3/34020 610.0 0.879 0.879 0.844 -0.000 -0.000 -0.000 3/34020 620.0 0.866 0.866 0.832 -0.000 -0.000 -0.000 3/34020 630.0 0.852 0.852 0.820 -0.000 -0.000 -0.000 3/34020 640.0 0.840 0.840 0.809 -0.000 -0.000 -0.000 3/34020 650.0 0.827 0.827 0.798 -0.000 -0.000 -0.000 3/34020 660.0 0.815 0.815 0.787 -0.000 -0.000 -0.000 3/34020 670.0 0.803 0.803 0.776 -0.000 -0.000 -0.000 3/34020 680.0 0.792 0.792 0.766 -0.000 -0.000 -0.000 3/34020 690.0 0.781 0.781 0.756 -0.000 -0.000 -0.000 3/34020 700.0 0.770 0.770 0.746 -0.000 -0.000 -0.000 3/34020 710.0 0.760 0.760 0.737 -0.000 -0.000 -0.000 3/34020 720.0 0.750 0.750 0.727 -0.000 -0.000 -0.000 3/34020 730.0 0.740 0.740 0.718 -0.000 -0.000 -0.000 3/34020 740.0 0.730 0.730 0.709 -0.000 -0.000 -0.000 3/34020 750.0 0.721 0.721 0.701 -0.000 -0.000 -0.000 3/34020 760.0 0.711 0.711 0.692 -0.000 -0.000 -0.000 3/34020 770.0 0.702 0.702 0.684 -0.000 -0.000 -0.000 3/34020 780.0 0.694 0.694 0.676 -0.000 -0.000 -0.000 3/34020 790.0 0.685 0.685 0.668 -0.000 -0.000 -0.000 3/34020 800.0 0.677 0.677 0.660 -0.000 -0.000 -0.000 3/34020 810.0 0.669 0.669 0.653 -0.000 -0.000 -0.000 3/34020 820.0 0.661 0.661 0.646 -0.000 -0.000 -0.000 3/34020 830.0 0.653 0.653 0.638 -0.000 -0.000 -0.000 3/34020 840.0 0.646 0.646 0.631 -0.000 -0.000 -0.000 3/34020 850.0 0.638 0.638 0.624 -0.000 -0.000 -0.000 3/34020 860.0 0.631 0.631 0.618 -0.000 -0.000 -0.000 3/34020 870.0 0.624 0.624 0.611 -0.000 -0.000 -0.000 3/34020 880.0 0.617 0.617 0.605 -0.000 -0.000 -0.000 3/34020 890.0 0.610 0.610 0.598 -0.000 -0.000 -0.000 3/34020 900.0 0.604 0.604 0.592 -0.000 -0.000 -0.000 3/34020 910.0 0.597 0.597 0.586 -0.000 -0.000 -0.000 3/34020 920.0 0.591 0.591 0.580 -0.000 -0.000 -0.000 3/34020 930.0 0.585 0.585 0.574 -0.000 -0.000 -0.000 3/34020 940.0 0.579 0.579 0.568 -0.000 -0.000 -0.000 3/34020 950.0 0.573 0.573 0.563 -0.000 -0.000 -0.000 3/34020 960.0 0.567 0.567 0.557 -0.000 -0.000 -0.000 3/34020 970.0 0.561 0.561 0.552 -0.000 -0.000 -0.000 3/34020 980.0 0.555 0.555 0.547 -0.000 -0.000 -0.000 3/34020 990.0 0.550 0.550 0.541 -0.000 -0.000 -0.000 3/34020 1000.0 0.545 0.545 0.536 -0.000 -0.000 -0.000 3/34020 Thermal conductivity related properties were written into "kappa-m995.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 14:25:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|