----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:55:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [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 6.918414610406963 0.000000000000000 0.000000000000000 b -3.459207305203481 5.991522806525849 0.000000000000000 c 0.000000000000000 0.000000000000000 9.986714090000000 Atomic positions (fractional): *1 O 0.42864458736167 0.35759546805396 0.60278570489388 15.999 2 O 0.35759546805396 0.92895088069229 0.10278570489388 15.999 3 O 0.07104911930771 0.42864458736167 0.10278570489388 15.999 4 O 0.92895088069229 0.57135541263833 0.60278570489388 15.999 5 O 0.64240453194604 0.07104911930771 0.60278570489388 15.999 6 O 0.57135541263833 0.64240453194604 0.10278570489388 15.999 7 O 0.57135541263833 0.64240453194604 0.39721429510612 15.999 8 O 0.64240453194604 0.07104911930771 0.89721429510612 15.999 9 O 0.92895088069229 0.57135541263833 0.89721429510612 15.999 10 O 0.07104911930771 0.42864458736167 0.39721429510612 15.999 *11 O 0.20628360656486 0.93444575397330 0.75000000000000 15.999 12 O 0.93444575397330 0.72816214740844 0.25000000000000 15.999 13 O 0.27183785259156 0.20628360656486 0.25000000000000 15.999 14 O 0.72816214740844 0.79371639343514 0.75000000000000 15.999 15 O 0.06555424602670 0.27183785259156 0.75000000000000 15.999 16 O 0.79371639343514 0.06555424602670 0.25000000000000 15.999 17 O 0.42864458736167 0.35759546805396 0.89721429510612 15.999 18 O 0.35759546805396 0.92895088069229 0.39721429510612 15.999 *19 Ge 0.70533166418361 0.77875911619318 0.25000000000000 72.640 20 Ge 0.77875911619318 0.07342745200957 0.75000000000000 72.640 21 Ge 0.92657254799043 0.70533166418361 0.75000000000000 72.640 22 Ge 0.07342745200957 0.29466833581639 0.25000000000000 72.640 23 Ge 0.22124088380682 0.92657254799043 0.25000000000000 72.640 24 Ge 0.29466833581639 0.22124088380682 0.75000000000000 72.640 *25 Bi 0.33333333333333 0.66666666666667 0.53084278644942 208.980 26 Bi 0.66666666666667 0.33333333333333 0.03084278644942 208.980 27 Bi 0.66666666666667 0.33333333333333 0.46915721355058 208.980 28 Bi 0.33333333333333 0.66666666666667 0.96915721355058 208.980 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.918414610406963 0.000000000000000 0.000000000000000 b -3.459207305203481 5.991522806525849 0.000000000000000 c 0.000000000000000 0.000000000000000 9.986714090000000 Atomic positions (fractional): *1 O 0.42864458736167 0.35759546805396 0.60278570489388 15.999 > 1 2 O 0.35759546805396 0.92895088069229 0.10278570489388 15.999 > 2 3 O 0.07104911930771 0.42864458736167 0.10278570489388 15.999 > 3 4 O 0.92895088069229 0.57135541263833 0.60278570489388 15.999 > 4 5 O 0.64240453194604 0.07104911930771 0.60278570489388 15.999 > 5 6 O 0.57135541263833 0.64240453194604 0.10278570489388 15.999 > 6 7 O 0.57135541263833 0.64240453194604 0.39721429510612 15.999 > 7 8 O 0.64240453194604 0.07104911930771 0.89721429510612 15.999 > 8 9 O 0.92895088069229 0.57135541263833 0.89721429510612 15.999 > 9 10 O 0.07104911930771 0.42864458736167 0.39721429510612 15.999 > 10 *11 O 0.20628360656486 0.93444575397330 0.75000000000000 15.999 > 11 12 O 0.93444575397330 0.72816214740844 0.25000000000000 15.999 > 12 13 O 0.27183785259156 0.20628360656486 0.25000000000000 15.999 > 13 14 O 0.72816214740844 0.79371639343514 0.75000000000000 15.999 > 14 15 O 0.06555424602670 0.27183785259156 0.75000000000000 15.999 > 15 16 O 0.79371639343514 0.06555424602670 0.25000000000000 15.999 > 16 17 O 0.42864458736167 0.35759546805396 0.89721429510612 15.999 > 17 18 O 0.35759546805396 0.92895088069229 0.39721429510612 15.999 > 18 *19 Ge 0.70533166418361 0.77875911619318 0.25000000000000 72.640 > 19 20 Ge 0.77875911619318 0.07342745200957 0.75000000000000 72.640 > 20 21 Ge 0.92657254799043 0.70533166418361 0.75000000000000 72.640 > 21 22 Ge 0.07342745200957 0.29466833581639 0.25000000000000 72.640 > 22 23 Ge 0.22124088380682 0.92657254799043 0.25000000000000 72.640 > 23 24 Ge 0.29466833581639 0.22124088380682 0.75000000000000 72.640 > 24 *25 Bi 0.33333333333333 0.66666666666667 0.53084278644942 208.980 > 25 26 Bi 0.66666666666667 0.33333333333333 0.03084278644942 208.980 > 26 27 Bi 0.66666666666667 0.33333333333333 0.46915721355058 208.980 > 27 28 Bi 0.33333333333333 0.66666666666667 0.96915721355058 208.980 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.836829220813925 0.000000000000000 0.000000000000000 b -6.918414610406962 11.983045613051697 0.000000000000000 c 0.000000000000000 0.000000000000000 9.986714090000000 Atomic positions (fractional): *1 O 0.21432229368083 0.17879773402698 0.60278570489388 15.999 > 1 2 O 0.71432229368083 0.17879773402698 0.60278570489388 15.999 > 1 3 O 0.21432229368083 0.67879773402698 0.60278570489388 15.999 > 1 4 O 0.71432229368083 0.67879773402698 0.60278570489388 15.999 > 1 5 O 0.17879773402698 0.46447544034615 0.10278570489388 15.999 > 2 6 O 0.67879773402698 0.46447544034615 0.10278570489388 15.999 > 2 7 O 0.17879773402698 0.96447544034615 0.10278570489388 15.999 > 2 8 O 0.67879773402698 0.96447544034615 0.10278570489388 15.999 > 2 9 O 0.03552455965386 0.21432229368083 0.10278570489388 15.999 > 3 10 O 0.53552455965386 0.21432229368083 0.10278570489388 15.999 > 3 11 O 0.03552455965386 0.71432229368083 0.10278570489388 15.999 > 3 12 O 0.53552455965386 0.71432229368083 0.10278570489388 15.999 > 3 13 O 0.46447544034615 0.28567770631917 0.60278570489388 15.999 > 4 14 O 0.96447544034615 0.28567770631917 0.60278570489388 15.999 > 4 15 O 0.46447544034615 0.78567770631917 0.60278570489388 15.999 > 4 16 O 0.96447544034615 0.78567770631917 0.60278570489388 15.999 > 4 17 O 0.32120226597302 0.03552455965386 0.60278570489388 15.999 > 5 18 O 0.82120226597302 0.03552455965386 0.60278570489388 15.999 > 5 19 O 0.32120226597302 0.53552455965386 0.60278570489388 15.999 > 5 20 O 0.82120226597302 0.53552455965386 0.60278570489388 15.999 > 5 21 O 0.28567770631917 0.32120226597302 0.10278570489388 15.999 > 6 22 O 0.78567770631917 0.32120226597302 0.10278570489388 15.999 > 6 23 O 0.28567770631917 0.82120226597302 0.10278570489388 15.999 > 6 24 O 0.78567770631917 0.82120226597302 0.10278570489388 15.999 > 6 25 O 0.28567770631917 0.32120226597302 0.39721429510612 15.999 > 7 26 O 0.78567770631917 0.32120226597302 0.39721429510612 15.999 > 7 27 O 0.28567770631917 0.82120226597302 0.39721429510612 15.999 > 7 28 O 0.78567770631917 0.82120226597302 0.39721429510612 15.999 > 7 29 O 0.32120226597302 0.03552455965386 0.89721429510612 15.999 > 8 30 O 0.82120226597302 0.03552455965386 0.89721429510612 15.999 > 8 31 O 0.32120226597302 0.53552455965386 0.89721429510612 15.999 > 8 32 O 0.82120226597302 0.53552455965386 0.89721429510612 15.999 > 8 33 O 0.46447544034615 0.28567770631917 0.89721429510612 15.999 > 9 34 O 0.96447544034615 0.28567770631917 0.89721429510612 15.999 > 9 35 O 0.46447544034615 0.78567770631917 0.89721429510612 15.999 > 9 36 O 0.96447544034615 0.78567770631917 0.89721429510612 15.999 > 9 37 O 0.03552455965386 0.21432229368083 0.39721429510612 15.999 > 10 38 O 0.53552455965386 0.21432229368083 0.39721429510612 15.999 > 10 39 O 0.03552455965386 0.71432229368083 0.39721429510612 15.999 > 10 40 O 0.53552455965386 0.71432229368083 0.39721429510612 15.999 > 10 *41 O 0.10314180328243 0.46722287698665 0.75000000000000 15.999 > 11 42 O 0.60314180328243 0.46722287698665 0.75000000000000 15.999 > 11 43 O 0.10314180328243 0.96722287698665 0.75000000000000 15.999 > 11 44 O 0.60314180328243 0.96722287698665 0.75000000000000 15.999 > 11 45 O 0.46722287698665 0.36408107370422 0.25000000000000 15.999 > 12 46 O 0.96722287698665 0.36408107370422 0.25000000000000 15.999 > 12 47 O 0.46722287698665 0.86408107370422 0.25000000000000 15.999 > 12 48 O 0.96722287698665 0.86408107370422 0.25000000000000 15.999 > 12 49 O 0.13591892629578 0.10314180328243 0.25000000000000 15.999 > 13 50 O 0.63591892629578 0.10314180328243 0.25000000000000 15.999 > 13 51 O 0.13591892629578 0.60314180328243 0.25000000000000 15.999 > 13 52 O 0.63591892629578 0.60314180328243 0.25000000000000 15.999 > 13 53 O 0.36408107370422 0.39685819671757 0.75000000000000 15.999 > 14 54 O 0.86408107370422 0.39685819671757 0.75000000000000 15.999 > 14 55 O 0.36408107370422 0.89685819671757 0.75000000000000 15.999 > 14 56 O 0.86408107370422 0.89685819671757 0.75000000000000 15.999 > 14 57 O 0.03277712301335 0.13591892629578 0.75000000000000 15.999 > 15 58 O 0.53277712301335 0.13591892629578 0.75000000000000 15.999 > 15 59 O 0.03277712301335 0.63591892629578 0.75000000000000 15.999 > 15 60 O 0.53277712301335 0.63591892629578 0.75000000000000 15.999 > 15 61 O 0.39685819671757 0.03277712301335 0.25000000000000 15.999 > 16 62 O 0.89685819671757 0.03277712301335 0.25000000000000 15.999 > 16 63 O 0.39685819671757 0.53277712301335 0.25000000000000 15.999 > 16 64 O 0.89685819671757 0.53277712301335 0.25000000000000 15.999 > 16 65 O 0.21432229368083 0.17879773402698 0.89721429510612 15.999 > 17 66 O 0.71432229368083 0.17879773402698 0.89721429510612 15.999 > 17 67 O 0.21432229368083 0.67879773402698 0.89721429510612 15.999 > 17 68 O 0.71432229368083 0.67879773402698 0.89721429510612 15.999 > 17 69 O 0.17879773402698 0.46447544034615 0.39721429510612 15.999 > 18 70 O 0.67879773402698 0.46447544034615 0.39721429510612 15.999 > 18 71 O 0.17879773402698 0.96447544034615 0.39721429510612 15.999 > 18 72 O 0.67879773402698 0.96447544034615 0.39721429510612 15.999 > 18 *73 Ge 0.35266583209180 0.38937955809659 0.25000000000000 72.640 > 19 74 Ge 0.85266583209180 0.38937955809659 0.25000000000000 72.640 > 19 75 Ge 0.35266583209180 0.88937955809659 0.25000000000000 72.640 > 19 76 Ge 0.85266583209180 0.88937955809659 0.25000000000000 72.640 > 19 77 Ge 0.38937955809659 0.03671372600479 0.75000000000000 72.640 > 20 78 Ge 0.88937955809659 0.03671372600479 0.75000000000000 72.640 > 20 79 Ge 0.38937955809659 0.53671372600479 0.75000000000000 72.640 > 20 80 Ge 0.88937955809659 0.53671372600479 0.75000000000000 72.640 > 20 81 Ge 0.46328627399521 0.35266583209180 0.75000000000000 72.640 > 21 82 Ge 0.96328627399521 0.35266583209180 0.75000000000000 72.640 > 21 83 Ge 0.46328627399521 0.85266583209180 0.75000000000000 72.640 > 21 84 Ge 0.96328627399521 0.85266583209180 0.75000000000000 72.640 > 21 85 Ge 0.03671372600479 0.14733416790820 0.25000000000000 72.640 > 22 86 Ge 0.53671372600479 0.14733416790820 0.25000000000000 72.640 > 22 87 Ge 0.03671372600479 0.64733416790820 0.25000000000000 72.640 > 22 88 Ge 0.53671372600479 0.64733416790820 0.25000000000000 72.640 > 22 89 Ge 0.11062044190341 0.46328627399521 0.25000000000000 72.640 > 23 90 Ge 0.61062044190341 0.46328627399521 0.25000000000000 72.640 > 23 91 Ge 0.11062044190341 0.96328627399521 0.25000000000000 72.640 > 23 92 Ge 0.61062044190341 0.96328627399521 0.25000000000000 72.640 > 23 93 Ge 0.14733416790820 0.11062044190341 0.75000000000000 72.640 > 24 94 Ge 0.64733416790820 0.11062044190341 0.75000000000000 72.640 > 24 95 Ge 0.14733416790820 0.61062044190341 0.75000000000000 72.640 > 24 96 Ge 0.64733416790820 0.61062044190341 0.75000000000000 72.640 > 24 *97 Bi 0.16666666666667 0.33333333333333 0.53084278644942 208.980 > 25 98 Bi 0.66666666666667 0.33333333333333 0.53084278644942 208.980 > 25 99 Bi 0.16666666666667 0.83333333333333 0.53084278644942 208.980 > 25 100 Bi 0.66666666666667 0.83333333333333 0.53084278644942 208.980 > 25 101 Bi 0.33333333333333 0.16666666666667 0.03084278644942 208.980 > 26 102 Bi 0.83333333333333 0.16666666666667 0.03084278644942 208.980 > 26 103 Bi 0.33333333333333 0.66666666666667 0.03084278644942 208.980 > 26 104 Bi 0.83333333333333 0.66666666666667 0.03084278644942 208.980 > 26 105 Bi 0.33333333333333 0.16666666666667 0.46915721355058 208.980 > 27 106 Bi 0.83333333333333 0.16666666666667 0.46915721355058 208.980 > 27 107 Bi 0.33333333333333 0.66666666666667 0.46915721355058 208.980 > 27 108 Bi 0.83333333333333 0.66666666666667 0.46915721355058 208.980 > 27 109 Bi 0.16666666666667 0.33333333333333 0.96915721355058 208.980 > 28 110 Bi 0.66666666666667 0.33333333333333 0.96915721355058 208.980 > 28 111 Bi 0.16666666666667 0.83333333333333 0.96915721355058 208.980 > 28 112 Bi 0.66666666666667 0.83333333333333 0.96915721355058 208.980 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2338384 -0.0000001 0.0000000 0.0000001 4.2338384 0.0000000 0.0000000 0.0000000 4.0486203 -------------------------- Born effective charges -------------------------- 1 O -2.4646161 0.1697900 1.0565924 0.2642391 -1.6931611 0.5280866 0.5513433 0.6660149 -2.4536669 2 O -1.6980848 0.1783180 0.9856326 0.2727671 -2.4596925 -0.6509926 0.8524575 -0.1444698 -2.4536669 3 O -2.0739650 -0.4897816 0.0709598 -0.3953325 -2.0838123 1.1790792 -0.3011142 0.8104847 -2.4536669 4 O -2.0739650 -0.4897816 -0.0709598 -0.3953325 -2.0838123 -1.1790792 0.3011142 -0.8104847 -2.4536669 5 O -1.6980848 0.1783180 -0.9856326 0.2727671 -2.4596925 0.6509926 -0.8524575 0.1444698 -2.4536669 6 O -2.4646161 0.1697900 -1.0565924 0.2642391 -1.6931611 -0.5280866 -0.5513433 -0.6660149 -2.4536669 7 O -2.4646161 0.1697900 1.0565924 0.2642391 -1.6931611 0.5280866 0.5513433 0.6660149 -2.4536669 8 O -1.6980848 0.1783180 0.9856326 0.2727671 -2.4596925 -0.6509926 0.8524575 -0.1444698 -2.4536669 9 O -2.0739650 -0.4897816 0.0709598 -0.3953325 -2.0838123 1.1790792 -0.3011142 0.8104847 -2.4536669 10 O -2.0739650 -0.4897816 -0.0709598 -0.3953325 -2.0838123 -1.1790792 0.3011142 -0.8104847 -2.4536669 11 O -1.5045098 -0.3174520 0.0000000 -0.3289459 -3.2839321 0.0000000 0.0000000 0.0000000 -1.2546312 12 O -3.1189750 -0.6031661 0.0000000 -0.6146599 -1.6694669 0.0000000 0.0000000 0.0000000 -1.2546312 13 O -2.5591780 0.9378589 0.0000000 0.9263650 -2.2292638 0.0000000 0.0000000 0.0000000 -1.2546312 14 O -2.5591780 0.9378589 0.0000000 0.9263650 -2.2292638 0.0000000 0.0000000 0.0000000 -1.2546312 15 O -3.1189750 -0.6031661 0.0000000 -0.6146599 -1.6694669 0.0000000 0.0000000 0.0000000 -1.2546312 16 O -1.5045098 -0.3174520 0.0000000 -0.3289459 -3.2839321 0.0000000 0.0000000 0.0000000 -1.2546312 17 O -2.4646161 0.1697900 -1.0565924 0.2642391 -1.6931611 -0.5280866 -0.5513433 -0.6660149 -2.4536669 18 O -1.6980848 0.1783180 -0.9856326 0.2727671 -2.4596925 0.6509926 -0.8524575 0.1444698 -2.4536669 19 Ge 3.1953672 0.6536829 0.0000000 0.3140578 3.7266990 0.0000000 0.0000000 0.0000000 3.6495169 20 Ge 4.0129100 0.1579508 0.0000000 -0.1816743 2.9091561 0.0000000 0.0000000 0.0000000 3.6495169 21 Ge 3.1748220 -0.3021961 0.0000000 -0.6418211 3.7472441 0.0000000 0.0000000 0.0000000 3.6495169 22 Ge 3.1748220 -0.3021961 0.0000000 -0.6418211 3.7472441 0.0000000 0.0000000 0.0000000 3.6495169 23 Ge 4.0129100 0.1579508 0.0000000 -0.1816743 2.9091561 0.0000000 0.0000000 0.0000000 3.6495169 24 Ge 3.1953672 0.6536829 0.0000000 0.3140578 3.7266990 0.0000000 0.0000000 0.0000000 3.6495169 25 Bi 4.6364477 -0.1216655 0.0000000 0.1216655 4.6364477 0.0000000 0.0000000 0.0000000 3.7686722 26 Bi 4.6364477 -0.1216655 0.0000000 0.1216655 4.6364477 0.0000000 0.0000000 0.0000000 3.7686722 27 Bi 4.6364477 -0.1216655 0.0000000 0.1216655 4.6364477 0.0000000 0.0000000 0.0000000 3.7686722 28 Bi 4.6364477 -0.1216655 0.0000000 0.1216655 4.6364477 0.0000000 0.0000000 0.0000000 3.7686722 ---------------------------------------------------------------------------- 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) 238 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 487 eigenvectors found. (1) Block: 656 / 656 (1) 147 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 9 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, 9), data: (656, 22) @ (22, 9) |-- (156, 147), data: True |-- (500, 487), data: False |-- (500, 12), data: (500, 25) @ (25, 12) |-- (250, 237), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.019 Solver_block: 100 / 320 - Time: 1.490 Solver_block: 200 / 320 - Time: 1.584 Solver_block: 300 / 320 - Time: 1.610 Solver_block: 320 / 320 - Time: 0.403 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 5.300 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) 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) 238 eigenvectors found. (2) Block: 500 / 500 (2) 237 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 487 eigenvectors found. (1) Block: 656 / 656 (1) 147 eigenvectors found. (1) Complementary block size: 22 (1) Compute compressed projector. (1) Use standard solver. (1) 9 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, 9), data: (656, 22) @ (22, 9) |-- (156, 147), data: True |-- (500, 487), data: False |-- (500, 12), data: (500, 25) @ (25, 12) |-- (250, 237), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) 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 07:55:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:55:29]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.918414610406963 0.000000000000000 0.000000000000000 b -3.459207305203481 5.991522806525849 0.000000000000000 c 0.000000000000000 0.000000000000000 9.986714090000000 Atomic positions (fractional): 1 O 0.42864458736167 0.35759546805396 0.60278570489388 15.999 2 O 0.35759546805396 0.92895088069229 0.10278570489388 15.999 3 O 0.07104911930771 0.42864458736167 0.10278570489388 15.999 4 O 0.92895088069229 0.57135541263833 0.60278570489388 15.999 5 O 0.64240453194604 0.07104911930771 0.60278570489388 15.999 6 O 0.57135541263833 0.64240453194604 0.10278570489388 15.999 7 O 0.57135541263833 0.64240453194604 0.39721429510612 15.999 8 O 0.64240453194604 0.07104911930771 0.89721429510612 15.999 9 O 0.92895088069229 0.57135541263833 0.89721429510612 15.999 10 O 0.07104911930771 0.42864458736167 0.39721429510612 15.999 11 O 0.20628360656486 0.93444575397330 0.75000000000000 15.999 12 O 0.93444575397330 0.72816214740844 0.25000000000000 15.999 13 O 0.27183785259156 0.20628360656486 0.25000000000000 15.999 14 O 0.72816214740844 0.79371639343514 0.75000000000000 15.999 15 O 0.06555424602670 0.27183785259156 0.75000000000000 15.999 16 O 0.79371639343514 0.06555424602670 0.25000000000000 15.999 17 O 0.42864458736167 0.35759546805396 0.89721429510612 15.999 18 O 0.35759546805396 0.92895088069229 0.39721429510612 15.999 19 Ge 0.70533166418361 0.77875911619318 0.25000000000000 72.640 20 Ge 0.77875911619318 0.07342745200957 0.75000000000000 72.640 21 Ge 0.92657254799043 0.70533166418361 0.75000000000000 72.640 22 Ge 0.07342745200957 0.29466833581639 0.25000000000000 72.640 23 Ge 0.22124088380682 0.92657254799043 0.25000000000000 72.640 24 Ge 0.29466833581639 0.22124088380682 0.75000000000000 72.640 25 Bi 0.33333333333333 0.66666666666667 0.53084278644942 208.980 26 Bi 0.66666666666667 0.33333333333333 0.03084278644942 208.980 27 Bi 0.66666666666667 0.33333333333333 0.46915721355058 208.980 28 Bi 0.33333333333333 0.66666666666667 0.96915721355058 208.980 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.836829220813925 0.000000000000000 0.000000000000000 b -6.918414610406962 11.983045613051697 0.000000000000000 c 0.000000000000000 0.000000000000000 9.986714090000000 Atomic positions (fractional): 1 O 0.21432229368083 0.17879773402698 0.60278570489388 15.999 > 1 2 O 0.71432229368083 0.17879773402698 0.60278570489388 15.999 > 1 3 O 0.21432229368083 0.67879773402698 0.60278570489388 15.999 > 1 4 O 0.71432229368083 0.67879773402698 0.60278570489388 15.999 > 1 5 O 0.17879773402698 0.46447544034615 0.10278570489388 15.999 > 5 6 O 0.67879773402698 0.46447544034615 0.10278570489388 15.999 > 5 7 O 0.17879773402698 0.96447544034615 0.10278570489388 15.999 > 5 8 O 0.67879773402698 0.96447544034615 0.10278570489388 15.999 > 5 9 O 0.03552455965386 0.21432229368083 0.10278570489388 15.999 > 9 10 O 0.53552455965386 0.21432229368083 0.10278570489388 15.999 > 9 11 O 0.03552455965386 0.71432229368083 0.10278570489388 15.999 > 9 12 O 0.53552455965386 0.71432229368083 0.10278570489388 15.999 > 9 13 O 0.46447544034615 0.28567770631917 0.60278570489388 15.999 > 13 14 O 0.96447544034615 0.28567770631917 0.60278570489388 15.999 > 13 15 O 0.46447544034615 0.78567770631917 0.60278570489388 15.999 > 13 16 O 0.96447544034615 0.78567770631917 0.60278570489388 15.999 > 13 17 O 0.32120226597302 0.03552455965386 0.60278570489388 15.999 > 17 18 O 0.82120226597302 0.03552455965386 0.60278570489388 15.999 > 17 19 O 0.32120226597302 0.53552455965386 0.60278570489388 15.999 > 17 20 O 0.82120226597302 0.53552455965386 0.60278570489388 15.999 > 17 21 O 0.28567770631917 0.32120226597302 0.10278570489388 15.999 > 21 22 O 0.78567770631917 0.32120226597302 0.10278570489388 15.999 > 21 23 O 0.28567770631917 0.82120226597302 0.10278570489388 15.999 > 21 24 O 0.78567770631917 0.82120226597302 0.10278570489388 15.999 > 21 25 O 0.28567770631917 0.32120226597302 0.39721429510612 15.999 > 25 26 O 0.78567770631917 0.32120226597302 0.39721429510612 15.999 > 25 27 O 0.28567770631917 0.82120226597302 0.39721429510612 15.999 > 25 28 O 0.78567770631917 0.82120226597302 0.39721429510612 15.999 > 25 29 O 0.32120226597302 0.03552455965386 0.89721429510612 15.999 > 29 30 O 0.82120226597302 0.03552455965386 0.89721429510612 15.999 > 29 31 O 0.32120226597302 0.53552455965386 0.89721429510612 15.999 > 29 32 O 0.82120226597302 0.53552455965386 0.89721429510612 15.999 > 29 33 O 0.46447544034615 0.28567770631917 0.89721429510612 15.999 > 33 34 O 0.96447544034615 0.28567770631917 0.89721429510612 15.999 > 33 35 O 0.46447544034615 0.78567770631917 0.89721429510612 15.999 > 33 36 O 0.96447544034615 0.78567770631917 0.89721429510612 15.999 > 33 37 O 0.03552455965386 0.21432229368083 0.39721429510612 15.999 > 37 38 O 0.53552455965386 0.21432229368083 0.39721429510612 15.999 > 37 39 O 0.03552455965386 0.71432229368083 0.39721429510612 15.999 > 37 40 O 0.53552455965386 0.71432229368083 0.39721429510612 15.999 > 37 41 O 0.10314180328243 0.46722287698665 0.75000000000000 15.999 > 41 42 O 0.60314180328243 0.46722287698665 0.75000000000000 15.999 > 41 43 O 0.10314180328243 0.96722287698665 0.75000000000000 15.999 > 41 44 O 0.60314180328243 0.96722287698665 0.75000000000000 15.999 > 41 45 O 0.46722287698665 0.36408107370422 0.25000000000000 15.999 > 45 46 O 0.96722287698665 0.36408107370422 0.25000000000000 15.999 > 45 47 O 0.46722287698665 0.86408107370422 0.25000000000000 15.999 > 45 48 O 0.96722287698665 0.86408107370422 0.25000000000000 15.999 > 45 49 O 0.13591892629578 0.10314180328243 0.25000000000000 15.999 > 49 50 O 0.63591892629578 0.10314180328243 0.25000000000000 15.999 > 49 51 O 0.13591892629578 0.60314180328243 0.25000000000000 15.999 > 49 52 O 0.63591892629578 0.60314180328243 0.25000000000000 15.999 > 49 53 O 0.36408107370422 0.39685819671757 0.75000000000000 15.999 > 53 54 O 0.86408107370422 0.39685819671757 0.75000000000000 15.999 > 53 55 O 0.36408107370422 0.89685819671757 0.75000000000000 15.999 > 53 56 O 0.86408107370422 0.89685819671757 0.75000000000000 15.999 > 53 57 O 0.03277712301335 0.13591892629578 0.75000000000000 15.999 > 57 58 O 0.53277712301335 0.13591892629578 0.75000000000000 15.999 > 57 59 O 0.03277712301335 0.63591892629578 0.75000000000000 15.999 > 57 60 O 0.53277712301335 0.63591892629578 0.75000000000000 15.999 > 57 61 O 0.39685819671757 0.03277712301335 0.25000000000000 15.999 > 61 62 O 0.89685819671757 0.03277712301335 0.25000000000000 15.999 > 61 63 O 0.39685819671757 0.53277712301335 0.25000000000000 15.999 > 61 64 O 0.89685819671757 0.53277712301335 0.25000000000000 15.999 > 61 65 O 0.21432229368083 0.17879773402698 0.89721429510612 15.999 > 65 66 O 0.71432229368083 0.17879773402698 0.89721429510612 15.999 > 65 67 O 0.21432229368083 0.67879773402698 0.89721429510612 15.999 > 65 68 O 0.71432229368083 0.67879773402698 0.89721429510612 15.999 > 65 69 O 0.17879773402698 0.46447544034615 0.39721429510612 15.999 > 69 70 O 0.67879773402698 0.46447544034615 0.39721429510612 15.999 > 69 71 O 0.17879773402698 0.96447544034615 0.39721429510612 15.999 > 69 72 O 0.67879773402698 0.96447544034615 0.39721429510612 15.999 > 69 73 Ge 0.35266583209180 0.38937955809659 0.25000000000000 72.640 > 73 74 Ge 0.85266583209180 0.38937955809659 0.25000000000000 72.640 > 73 75 Ge 0.35266583209180 0.88937955809659 0.25000000000000 72.640 > 73 76 Ge 0.85266583209180 0.88937955809659 0.25000000000000 72.640 > 73 77 Ge 0.38937955809659 0.03671372600479 0.75000000000000 72.640 > 77 78 Ge 0.88937955809659 0.03671372600479 0.75000000000000 72.640 > 77 79 Ge 0.38937955809659 0.53671372600479 0.75000000000000 72.640 > 77 80 Ge 0.88937955809659 0.53671372600479 0.75000000000000 72.640 > 77 81 Ge 0.46328627399521 0.35266583209180 0.75000000000000 72.640 > 81 82 Ge 0.96328627399521 0.35266583209180 0.75000000000000 72.640 > 81 83 Ge 0.46328627399521 0.85266583209180 0.75000000000000 72.640 > 81 84 Ge 0.96328627399521 0.85266583209180 0.75000000000000 72.640 > 81 85 Ge 0.03671372600479 0.14733416790820 0.25000000000000 72.640 > 85 86 Ge 0.53671372600479 0.14733416790820 0.25000000000000 72.640 > 85 87 Ge 0.03671372600479 0.64733416790820 0.25000000000000 72.640 > 85 88 Ge 0.53671372600479 0.64733416790820 0.25000000000000 72.640 > 85 89 Ge 0.11062044190341 0.46328627399521 0.25000000000000 72.640 > 89 90 Ge 0.61062044190341 0.46328627399521 0.25000000000000 72.640 > 89 91 Ge 0.11062044190341 0.96328627399521 0.25000000000000 72.640 > 89 92 Ge 0.61062044190341 0.96328627399521 0.25000000000000 72.640 > 89 93 Ge 0.14733416790820 0.11062044190341 0.75000000000000 72.640 > 93 94 Ge 0.64733416790820 0.11062044190341 0.75000000000000 72.640 > 93 95 Ge 0.14733416790820 0.61062044190341 0.75000000000000 72.640 > 93 96 Ge 0.64733416790820 0.61062044190341 0.75000000000000 72.640 > 93 97 Bi 0.16666666666667 0.33333333333333 0.53084278644942 208.980 > 97 98 Bi 0.66666666666667 0.33333333333333 0.53084278644942 208.980 > 97 99 Bi 0.16666666666667 0.83333333333333 0.53084278644942 208.980 > 97 100 Bi 0.66666666666667 0.83333333333333 0.53084278644942 208.980 > 97 101 Bi 0.33333333333333 0.16666666666667 0.03084278644942 208.980 > 101 102 Bi 0.83333333333333 0.16666666666667 0.03084278644942 208.980 > 101 103 Bi 0.33333333333333 0.66666666666667 0.03084278644942 208.980 > 101 104 Bi 0.83333333333333 0.66666666666667 0.03084278644942 208.980 > 101 105 Bi 0.33333333333333 0.16666666666667 0.46915721355058 208.980 > 105 106 Bi 0.83333333333333 0.16666666666667 0.46915721355058 208.980 > 105 107 Bi 0.33333333333333 0.66666666666667 0.46915721355058 208.980 > 105 108 Bi 0.83333333333333 0.66666666666667 0.46915721355058 208.980 > 105 109 Bi 0.16666666666667 0.33333333333333 0.96915721355058 208.980 > 109 110 Bi 0.66666666666667 0.33333333333333 0.96915721355058 208.980 > 109 111 Bi 0.16666666666667 0.83333333333333 0.96915721355058 208.980 > 109 112 Bi 0.66666666666667 0.83333333333333 0.96915721355058 208.980 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2338384 -0.0000001 0.0000000 0.0000001 4.2338384 0.0000000 0.0000000 0.0000000 4.0486203 -------------------------- Born effective charges -------------------------- 1 O -2.4646161 0.1697900 1.0565924 0.2642391 -1.6931611 0.5280866 0.5513433 0.6660149 -2.4536669 2 O -1.6980848 0.1783180 0.9856326 0.2727671 -2.4596925 -0.6509926 0.8524575 -0.1444698 -2.4536669 3 O -2.0739650 -0.4897816 0.0709598 -0.3953325 -2.0838123 1.1790792 -0.3011142 0.8104847 -2.4536669 4 O -2.0739650 -0.4897816 -0.0709598 -0.3953325 -2.0838123 -1.1790792 0.3011142 -0.8104847 -2.4536669 5 O -1.6980848 0.1783180 -0.9856326 0.2727671 -2.4596925 0.6509926 -0.8524575 0.1444698 -2.4536669 6 O -2.4646161 0.1697900 -1.0565924 0.2642391 -1.6931611 -0.5280866 -0.5513433 -0.6660149 -2.4536669 7 O -2.4646161 0.1697900 1.0565924 0.2642391 -1.6931611 0.5280866 0.5513433 0.6660149 -2.4536669 8 O -1.6980848 0.1783180 0.9856326 0.2727671 -2.4596925 -0.6509926 0.8524575 -0.1444698 -2.4536669 9 O -2.0739650 -0.4897816 0.0709598 -0.3953325 -2.0838123 1.1790792 -0.3011142 0.8104847 -2.4536669 10 O -2.0739650 -0.4897816 -0.0709598 -0.3953325 -2.0838123 -1.1790792 0.3011142 -0.8104847 -2.4536669 11 O -1.5045098 -0.3174520 0.0000000 -0.3289459 -3.2839321 0.0000000 0.0000000 0.0000000 -1.2546312 12 O -3.1189750 -0.6031661 0.0000000 -0.6146599 -1.6694669 0.0000000 0.0000000 0.0000000 -1.2546312 13 O -2.5591780 0.9378589 0.0000000 0.9263650 -2.2292638 0.0000000 0.0000000 0.0000000 -1.2546312 14 O -2.5591780 0.9378589 0.0000000 0.9263650 -2.2292638 0.0000000 0.0000000 0.0000000 -1.2546312 15 O -3.1189750 -0.6031661 0.0000000 -0.6146599 -1.6694669 0.0000000 0.0000000 0.0000000 -1.2546312 16 O -1.5045098 -0.3174520 0.0000000 -0.3289459 -3.2839321 0.0000000 0.0000000 0.0000000 -1.2546312 17 O -2.4646161 0.1697900 -1.0565924 0.2642391 -1.6931611 -0.5280866 -0.5513433 -0.6660149 -2.4536669 18 O -1.6980848 0.1783180 -0.9856326 0.2727671 -2.4596925 0.6509926 -0.8524575 0.1444698 -2.4536669 19 Ge 3.1953672 0.6536829 0.0000000 0.3140578 3.7266990 0.0000000 0.0000000 0.0000000 3.6495169 20 Ge 4.0129100 0.1579508 0.0000000 -0.1816743 2.9091561 0.0000000 0.0000000 0.0000000 3.6495169 21 Ge 3.1748220 -0.3021961 0.0000000 -0.6418211 3.7472441 0.0000000 0.0000000 0.0000000 3.6495169 22 Ge 3.1748220 -0.3021961 0.0000000 -0.6418211 3.7472441 0.0000000 0.0000000 0.0000000 3.6495169 23 Ge 4.0129100 0.1579508 0.0000000 -0.1816743 2.9091561 0.0000000 0.0000000 0.0000000 3.6495169 24 Ge 3.1953672 0.6536829 0.0000000 0.3140578 3.7266990 0.0000000 0.0000000 0.0000000 3.6495169 25 Bi 4.6364477 -0.1216655 0.0000000 0.1216655 4.6364477 0.0000000 0.0000000 0.0000000 3.7686722 26 Bi 4.6364477 -0.1216655 0.0000000 0.1216655 4.6364477 0.0000000 0.0000000 0.0000000 3.7686722 27 Bi 4.6364477 -0.1216655 0.0000000 0.1216655 4.6364477 0.0000000 0.0000000 0.0000000 3.7686722 28 Bi 4.6364477 -0.1216655 0.0000000 0.1216655 4.6364477 0.0000000 0.0000000 0.0000000 3.7686722 ---------------------------------------------------------------------------- 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[ 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[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000156 (xxx) -0.00000156 (xxx) -0.00000156 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000099 (xz) -0.00000099 (xz) 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 07:55:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:55:47]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.918414610406963 0.000000000000000 0.000000000000000 b -3.459207305203481 5.991522806525849 0.000000000000000 c 0.000000000000000 0.000000000000000 9.986714090000000 Atomic positions (fractional): 1 O 0.42864458736167 0.35759546805396 0.60278570489388 15.999 2 O 0.35759546805396 0.92895088069229 0.10278570489388 15.999 3 O 0.07104911930771 0.42864458736167 0.10278570489388 15.999 4 O 0.92895088069229 0.57135541263833 0.60278570489388 15.999 5 O 0.64240453194604 0.07104911930771 0.60278570489388 15.999 6 O 0.57135541263833 0.64240453194604 0.10278570489388 15.999 7 O 0.57135541263833 0.64240453194604 0.39721429510612 15.999 8 O 0.64240453194604 0.07104911930771 0.89721429510612 15.999 9 O 0.92895088069229 0.57135541263833 0.89721429510612 15.999 10 O 0.07104911930771 0.42864458736167 0.39721429510612 15.999 11 O 0.20628360656486 0.93444575397330 0.75000000000000 15.999 12 O 0.93444575397330 0.72816214740844 0.25000000000000 15.999 13 O 0.27183785259156 0.20628360656486 0.25000000000000 15.999 14 O 0.72816214740844 0.79371639343514 0.75000000000000 15.999 15 O 0.06555424602670 0.27183785259156 0.75000000000000 15.999 16 O 0.79371639343514 0.06555424602670 0.25000000000000 15.999 17 O 0.42864458736167 0.35759546805396 0.89721429510612 15.999 18 O 0.35759546805396 0.92895088069229 0.39721429510612 15.999 19 Ge 0.70533166418361 0.77875911619318 0.25000000000000 72.640 20 Ge 0.77875911619318 0.07342745200957 0.75000000000000 72.640 21 Ge 0.92657254799043 0.70533166418361 0.75000000000000 72.640 22 Ge 0.07342745200957 0.29466833581639 0.25000000000000 72.640 23 Ge 0.22124088380682 0.92657254799043 0.25000000000000 72.640 24 Ge 0.29466833581639 0.22124088380682 0.75000000000000 72.640 25 Bi 0.33333333333333 0.66666666666667 0.53084278644942 208.980 26 Bi 0.66666666666667 0.33333333333333 0.03084278644942 208.980 27 Bi 0.66666666666667 0.33333333333333 0.46915721355058 208.980 28 Bi 0.33333333333333 0.66666666666667 0.96915721355058 208.980 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.836829220813925 0.000000000000000 0.000000000000000 b -6.918414610406962 11.983045613051697 0.000000000000000 c 0.000000000000000 0.000000000000000 9.986714090000000 Atomic positions (fractional): 1 O 0.21432229368083 0.17879773402698 0.60278570489388 15.999 > 1 2 O 0.71432229368083 0.17879773402698 0.60278570489388 15.999 > 1 3 O 0.21432229368083 0.67879773402698 0.60278570489388 15.999 > 1 4 O 0.71432229368083 0.67879773402698 0.60278570489388 15.999 > 1 5 O 0.17879773402698 0.46447544034615 0.10278570489388 15.999 > 5 6 O 0.67879773402698 0.46447544034615 0.10278570489388 15.999 > 5 7 O 0.17879773402698 0.96447544034615 0.10278570489388 15.999 > 5 8 O 0.67879773402698 0.96447544034615 0.10278570489388 15.999 > 5 9 O 0.03552455965386 0.21432229368083 0.10278570489388 15.999 > 9 10 O 0.53552455965386 0.21432229368083 0.10278570489388 15.999 > 9 11 O 0.03552455965386 0.71432229368083 0.10278570489388 15.999 > 9 12 O 0.53552455965386 0.71432229368083 0.10278570489388 15.999 > 9 13 O 0.46447544034615 0.28567770631917 0.60278570489388 15.999 > 13 14 O 0.96447544034615 0.28567770631917 0.60278570489388 15.999 > 13 15 O 0.46447544034615 0.78567770631917 0.60278570489388 15.999 > 13 16 O 0.96447544034615 0.78567770631917 0.60278570489388 15.999 > 13 17 O 0.32120226597302 0.03552455965386 0.60278570489388 15.999 > 17 18 O 0.82120226597302 0.03552455965386 0.60278570489388 15.999 > 17 19 O 0.32120226597302 0.53552455965386 0.60278570489388 15.999 > 17 20 O 0.82120226597302 0.53552455965386 0.60278570489388 15.999 > 17 21 O 0.28567770631917 0.32120226597302 0.10278570489388 15.999 > 21 22 O 0.78567770631917 0.32120226597302 0.10278570489388 15.999 > 21 23 O 0.28567770631917 0.82120226597302 0.10278570489388 15.999 > 21 24 O 0.78567770631917 0.82120226597302 0.10278570489388 15.999 > 21 25 O 0.28567770631917 0.32120226597302 0.39721429510612 15.999 > 25 26 O 0.78567770631917 0.32120226597302 0.39721429510612 15.999 > 25 27 O 0.28567770631917 0.82120226597302 0.39721429510612 15.999 > 25 28 O 0.78567770631917 0.82120226597302 0.39721429510612 15.999 > 25 29 O 0.32120226597302 0.03552455965386 0.89721429510612 15.999 > 29 30 O 0.82120226597302 0.03552455965386 0.89721429510612 15.999 > 29 31 O 0.32120226597302 0.53552455965386 0.89721429510612 15.999 > 29 32 O 0.82120226597302 0.53552455965386 0.89721429510612 15.999 > 29 33 O 0.46447544034615 0.28567770631917 0.89721429510612 15.999 > 33 34 O 0.96447544034615 0.28567770631917 0.89721429510612 15.999 > 33 35 O 0.46447544034615 0.78567770631917 0.89721429510612 15.999 > 33 36 O 0.96447544034615 0.78567770631917 0.89721429510612 15.999 > 33 37 O 0.03552455965386 0.21432229368083 0.39721429510612 15.999 > 37 38 O 0.53552455965386 0.21432229368083 0.39721429510612 15.999 > 37 39 O 0.03552455965386 0.71432229368083 0.39721429510612 15.999 > 37 40 O 0.53552455965386 0.71432229368083 0.39721429510612 15.999 > 37 41 O 0.10314180328243 0.46722287698665 0.75000000000000 15.999 > 41 42 O 0.60314180328243 0.46722287698665 0.75000000000000 15.999 > 41 43 O 0.10314180328243 0.96722287698665 0.75000000000000 15.999 > 41 44 O 0.60314180328243 0.96722287698665 0.75000000000000 15.999 > 41 45 O 0.46722287698665 0.36408107370422 0.25000000000000 15.999 > 45 46 O 0.96722287698665 0.36408107370422 0.25000000000000 15.999 > 45 47 O 0.46722287698665 0.86408107370422 0.25000000000000 15.999 > 45 48 O 0.96722287698665 0.86408107370422 0.25000000000000 15.999 > 45 49 O 0.13591892629578 0.10314180328243 0.25000000000000 15.999 > 49 50 O 0.63591892629578 0.10314180328243 0.25000000000000 15.999 > 49 51 O 0.13591892629578 0.60314180328243 0.25000000000000 15.999 > 49 52 O 0.63591892629578 0.60314180328243 0.25000000000000 15.999 > 49 53 O 0.36408107370422 0.39685819671757 0.75000000000000 15.999 > 53 54 O 0.86408107370422 0.39685819671757 0.75000000000000 15.999 > 53 55 O 0.36408107370422 0.89685819671757 0.75000000000000 15.999 > 53 56 O 0.86408107370422 0.89685819671757 0.75000000000000 15.999 > 53 57 O 0.03277712301335 0.13591892629578 0.75000000000000 15.999 > 57 58 O 0.53277712301335 0.13591892629578 0.75000000000000 15.999 > 57 59 O 0.03277712301335 0.63591892629578 0.75000000000000 15.999 > 57 60 O 0.53277712301335 0.63591892629578 0.75000000000000 15.999 > 57 61 O 0.39685819671757 0.03277712301335 0.25000000000000 15.999 > 61 62 O 0.89685819671757 0.03277712301335 0.25000000000000 15.999 > 61 63 O 0.39685819671757 0.53277712301335 0.25000000000000 15.999 > 61 64 O 0.89685819671757 0.53277712301335 0.25000000000000 15.999 > 61 65 O 0.21432229368083 0.17879773402698 0.89721429510612 15.999 > 65 66 O 0.71432229368083 0.17879773402698 0.89721429510612 15.999 > 65 67 O 0.21432229368083 0.67879773402698 0.89721429510612 15.999 > 65 68 O 0.71432229368083 0.67879773402698 0.89721429510612 15.999 > 65 69 O 0.17879773402698 0.46447544034615 0.39721429510612 15.999 > 69 70 O 0.67879773402698 0.46447544034615 0.39721429510612 15.999 > 69 71 O 0.17879773402698 0.96447544034615 0.39721429510612 15.999 > 69 72 O 0.67879773402698 0.96447544034615 0.39721429510612 15.999 > 69 73 Ge 0.35266583209180 0.38937955809659 0.25000000000000 72.640 > 73 74 Ge 0.85266583209180 0.38937955809659 0.25000000000000 72.640 > 73 75 Ge 0.35266583209180 0.88937955809659 0.25000000000000 72.640 > 73 76 Ge 0.85266583209180 0.88937955809659 0.25000000000000 72.640 > 73 77 Ge 0.38937955809659 0.03671372600479 0.75000000000000 72.640 > 77 78 Ge 0.88937955809659 0.03671372600479 0.75000000000000 72.640 > 77 79 Ge 0.38937955809659 0.53671372600479 0.75000000000000 72.640 > 77 80 Ge 0.88937955809659 0.53671372600479 0.75000000000000 72.640 > 77 81 Ge 0.46328627399521 0.35266583209180 0.75000000000000 72.640 > 81 82 Ge 0.96328627399521 0.35266583209180 0.75000000000000 72.640 > 81 83 Ge 0.46328627399521 0.85266583209180 0.75000000000000 72.640 > 81 84 Ge 0.96328627399521 0.85266583209180 0.75000000000000 72.640 > 81 85 Ge 0.03671372600479 0.14733416790820 0.25000000000000 72.640 > 85 86 Ge 0.53671372600479 0.14733416790820 0.25000000000000 72.640 > 85 87 Ge 0.03671372600479 0.64733416790820 0.25000000000000 72.640 > 85 88 Ge 0.53671372600479 0.64733416790820 0.25000000000000 72.640 > 85 89 Ge 0.11062044190341 0.46328627399521 0.25000000000000 72.640 > 89 90 Ge 0.61062044190341 0.46328627399521 0.25000000000000 72.640 > 89 91 Ge 0.11062044190341 0.96328627399521 0.25000000000000 72.640 > 89 92 Ge 0.61062044190341 0.96328627399521 0.25000000000000 72.640 > 89 93 Ge 0.14733416790820 0.11062044190341 0.75000000000000 72.640 > 93 94 Ge 0.64733416790820 0.11062044190341 0.75000000000000 72.640 > 93 95 Ge 0.14733416790820 0.61062044190341 0.75000000000000 72.640 > 93 96 Ge 0.64733416790820 0.61062044190341 0.75000000000000 72.640 > 93 97 Bi 0.16666666666667 0.33333333333333 0.53084278644942 208.980 > 97 98 Bi 0.66666666666667 0.33333333333333 0.53084278644942 208.980 > 97 99 Bi 0.16666666666667 0.83333333333333 0.53084278644942 208.980 > 97 100 Bi 0.66666666666667 0.83333333333333 0.53084278644942 208.980 > 97 101 Bi 0.33333333333333 0.16666666666667 0.03084278644942 208.980 > 101 102 Bi 0.83333333333333 0.16666666666667 0.03084278644942 208.980 > 101 103 Bi 0.33333333333333 0.66666666666667 0.03084278644942 208.980 > 101 104 Bi 0.83333333333333 0.66666666666667 0.03084278644942 208.980 > 101 105 Bi 0.33333333333333 0.16666666666667 0.46915721355058 208.980 > 105 106 Bi 0.83333333333333 0.16666666666667 0.46915721355058 208.980 > 105 107 Bi 0.33333333333333 0.66666666666667 0.46915721355058 208.980 > 105 108 Bi 0.83333333333333 0.66666666666667 0.46915721355058 208.980 > 105 109 Bi 0.16666666666667 0.33333333333333 0.96915721355058 208.980 > 109 110 Bi 0.66666666666667 0.33333333333333 0.96915721355058 208.980 > 109 111 Bi 0.16666666666667 0.83333333333333 0.96915721355058 208.980 > 109 112 Bi 0.66666666666667 0.83333333333333 0.96915721355058 208.980 > 109 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.2338384 -0.0000001 0.0000000 0.0000001 4.2338384 0.0000000 0.0000000 0.0000000 4.0486203 -------------------------- Born effective charges -------------------------- 1 O -2.4646161 0.1697900 1.0565924 0.2642391 -1.6931611 0.5280866 0.5513433 0.6660149 -2.4536669 2 O -1.6980848 0.1783180 0.9856326 0.2727671 -2.4596925 -0.6509926 0.8524575 -0.1444698 -2.4536669 3 O -2.0739650 -0.4897816 0.0709598 -0.3953325 -2.0838123 1.1790792 -0.3011142 0.8104847 -2.4536669 4 O -2.0739650 -0.4897816 -0.0709598 -0.3953325 -2.0838123 -1.1790792 0.3011142 -0.8104847 -2.4536669 5 O -1.6980848 0.1783180 -0.9856326 0.2727671 -2.4596925 0.6509926 -0.8524575 0.1444698 -2.4536669 6 O -2.4646161 0.1697900 -1.0565924 0.2642391 -1.6931611 -0.5280866 -0.5513433 -0.6660149 -2.4536669 7 O -2.4646161 0.1697900 1.0565924 0.2642391 -1.6931611 0.5280866 0.5513433 0.6660149 -2.4536669 8 O -1.6980848 0.1783180 0.9856326 0.2727671 -2.4596925 -0.6509926 0.8524575 -0.1444698 -2.4536669 9 O -2.0739650 -0.4897816 0.0709598 -0.3953325 -2.0838123 1.1790792 -0.3011142 0.8104847 -2.4536669 10 O -2.0739650 -0.4897816 -0.0709598 -0.3953325 -2.0838123 -1.1790792 0.3011142 -0.8104847 -2.4536669 11 O -1.5045098 -0.3174520 0.0000000 -0.3289459 -3.2839321 0.0000000 0.0000000 0.0000000 -1.2546312 12 O -3.1189750 -0.6031661 0.0000000 -0.6146599 -1.6694669 0.0000000 0.0000000 0.0000000 -1.2546312 13 O -2.5591780 0.9378589 0.0000000 0.9263650 -2.2292638 0.0000000 0.0000000 0.0000000 -1.2546312 14 O -2.5591780 0.9378589 0.0000000 0.9263650 -2.2292638 0.0000000 0.0000000 0.0000000 -1.2546312 15 O -3.1189750 -0.6031661 0.0000000 -0.6146599 -1.6694669 0.0000000 0.0000000 0.0000000 -1.2546312 16 O -1.5045098 -0.3174520 0.0000000 -0.3289459 -3.2839321 0.0000000 0.0000000 0.0000000 -1.2546312 17 O -2.4646161 0.1697900 -1.0565924 0.2642391 -1.6931611 -0.5280866 -0.5513433 -0.6660149 -2.4536669 18 O -1.6980848 0.1783180 -0.9856326 0.2727671 -2.4596925 0.6509926 -0.8524575 0.1444698 -2.4536669 19 Ge 3.1953672 0.6536829 0.0000000 0.3140578 3.7266990 0.0000000 0.0000000 0.0000000 3.6495169 20 Ge 4.0129100 0.1579508 0.0000000 -0.1816743 2.9091561 0.0000000 0.0000000 0.0000000 3.6495169 21 Ge 3.1748220 -0.3021961 0.0000000 -0.6418211 3.7472441 0.0000000 0.0000000 0.0000000 3.6495169 22 Ge 3.1748220 -0.3021961 0.0000000 -0.6418211 3.7472441 0.0000000 0.0000000 0.0000000 3.6495169 23 Ge 4.0129100 0.1579508 0.0000000 -0.1816743 2.9091561 0.0000000 0.0000000 0.0000000 3.6495169 24 Ge 3.1953672 0.6536829 0.0000000 0.3140578 3.7266990 0.0000000 0.0000000 0.0000000 3.6495169 25 Bi 4.6364477 -0.1216655 0.0000000 0.1216655 4.6364477 0.0000000 0.0000000 0.0000000 3.7686722 26 Bi 4.6364477 -0.1216655 0.0000000 0.1216655 4.6364477 0.0000000 0.0000000 0.0000000 3.7686722 27 Bi 4.6364477 -0.1216655 0.0000000 0.1216655 4.6364477 0.0000000 0.0000000 0.0000000 3.7686722 28 Bi 4.6364477 -0.1216655 0.0000000 0.1216655 4.6364477 0.0000000 0.0000000 0.0000000 3.7686722 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000156 (xxx) -0.00000156 (xxx) -0.00000156 (xxx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.56, Number of G-points: 299, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.660 ( 0.000 0.000 0.000) 0.000 1.660 ( 0.000 0.000 0.000) 0.000 1.919 ( 0.000 0.000 0.000) 0.000 1.919 ( 0.000 0.000 0.000) 0.000 2.112 ( 0.000 0.000 0.000) 0.000 2.420 ( 0.000 0.000 0.000) 0.000 2.420 ( 0.000 0.000 0.000) 0.000 2.670 ( 0.000 0.000 0.000) 0.000 2.670 ( 0.000 0.000 0.000) 0.000 2.882 ( 0.000 0.000 0.000) 0.000 2.894 ( 0.000 0.000 0.000) 0.000 2.894 ( 0.000 0.000 0.000) 0.000 3.388 ( 0.000 0.000 0.000) 0.000 3.430 ( 0.000 0.000 0.000) 0.000 3.430 ( 0.000 0.000 0.000) 0.000 3.783 ( 0.000 0.000 0.000) 0.000 3.786 ( 0.000 0.000 0.000) 0.000 3.786 ( 0.000 0.000 0.000) 0.000 4.045 ( 0.000 0.000 0.000) 0.000 4.273 ( 0.000 0.000 0.000) 0.000 4.273 ( 0.000 0.000 0.000) 0.000 4.431 ( 0.000 0.000 0.000) 0.000 4.571 ( 0.000 0.000 0.000) 0.000 4.757 ( 0.000 0.000 0.000) 0.000 4.757 ( 0.000 0.000 0.000) 0.000 5.561 ( 0.000 0.000 0.000) 0.000 5.767 ( 0.000 0.000 0.000) 0.000 5.818 ( 0.000 0.000 0.000) 0.000 5.818 ( 0.000 0.000 0.000) 0.000 5.827 ( 0.000 0.000 0.000) 0.000 5.827 ( 0.000 0.000 0.000) 0.000 6.139 ( 0.000 0.000 0.000) 0.000 6.423 ( 0.000 0.000 0.000) 0.000 7.199 ( 0.000 0.000 0.000) 0.000 7.199 ( 0.000 0.000 0.000) 0.000 7.491 ( 0.000 0.000 0.000) 0.000 7.491 ( 0.000 0.000 0.000) 0.000 8.058 ( 0.000 0.000 0.000) 0.000 8.058 ( 0.000 0.000 0.000) 0.000 8.162 ( 0.000 0.000 0.000) 0.000 8.162 ( 0.000 0.000 0.000) 0.000 8.881 ( 0.000 0.000 0.000) 0.000 9.411 ( 0.000 0.000 0.000) 0.000 10.198 ( 0.000 0.000 0.000) 0.000 10.198 ( 0.000 0.000 0.000) 0.000 10.313 ( 0.000 0.000 0.000) 0.000 10.351 ( 0.000 0.000 0.000) 0.000 10.531 ( 0.000 0.000 0.000) 0.000 10.531 ( 0.000 0.000 0.000) 0.000 11.180 ( 0.000 0.000 0.000) 0.000 11.180 ( 0.000 0.000 0.000) 0.000 11.486 ( 0.000 0.000 0.000) 0.000 11.486 ( 0.000 0.000 0.000) 0.000 11.503 ( 0.000 0.000 0.000) 0.000 11.682 ( 0.000 0.000 0.000) 0.000 12.941 ( 0.000 0.000 0.000) 0.000 13.113 ( 0.000 0.000 0.000) 0.000 14.387 ( 0.000 0.000 0.000) 0.000 14.388 ( 0.000 0.000 0.000) 0.000 15.276 ( 0.000 0.000 0.000) 0.000 15.276 ( 0.000 0.000 0.000) 0.000 15.428 ( 0.000 0.000 0.000) 0.000 15.428 ( 0.000 0.000 0.000) 0.000 21.534 ( 0.000 0.000 0.000) 0.000 21.534 ( 0.000 0.000 0.000) 0.000 21.785 ( 0.000 0.000 0.000) 0.000 21.785 ( 0.000 0.000 0.000) 0.000 22.156 ( 0.000 0.000 0.000) 0.000 22.156 ( 0.000 0.000 0.000) 0.000 22.250 ( 0.000 0.000 0.000) 0.000 22.660 ( 0.000 0.000 0.000) 0.000 22.660 ( 0.000 0.000 0.000) 0.000 23.242 ( 0.000 0.000 0.000) 0.000 23.251 ( 0.000 0.000 0.000) 0.000 24.541 ( 0.000 0.000 0.000) 0.000 24.856 ( 0.000 0.000 0.000) 0.000 24.934 ( 0.000 0.000 0.000) 0.000 25.440 ( 0.000 0.000 0.000) 0.000 25.440 ( 0.000 0.000 0.000) 0.000 25.515 ( 0.000 0.000 0.000) 0.000 25.515 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.331 ( 13.156 7.655 0.000) 15.221 0.515 ( 21.346 11.739 0.000) 24.361 0.827 ( 32.809 19.299 0.000) 38.065 1.560 ( -7.536 -3.630 0.000) 8.364 1.596 ( -3.625 -3.142 0.000) 4.797 1.938 ( 0.583 0.164 0.000) 0.605 1.985 ( 2.685 2.430 0.000) 3.622 2.039 ( -5.303 -3.365 0.000) 6.280 2.359 ( -3.699 -3.404 0.000) 5.027 2.394 ( -2.664 -0.065 0.000) 2.665 2.642 ( -1.306 -2.309 0.000) 2.653 2.655 ( -1.728 0.165 0.000) 1.735 2.900 ( 0.591 1.187 0.000) 1.326 2.920 ( 2.200 0.707 0.000) 2.310 2.929 ( 3.645 2.057 0.000) 4.185 3.386 ( -13.383 -3.323 0.000) 13.789 3.459 ( 5.278 3.007 0.000) 6.074 3.522 ( 2.880 -9.025 0.000) 9.473 3.779 ( -5.468 9.617 0.000) 11.063 3.963 ( -4.031 -2.510 0.000) 4.748 3.971 ( 6.832 -5.250 0.000) 8.616 4.113 ( 5.121 5.451 0.000) 7.479 4.273 ( -0.063 0.727 0.000) 0.729 4.402 ( -2.530 -1.350 0.000) 2.868 4.404 ( 8.492 4.325 0.000) 9.531 4.520 ( -4.007 -2.383 0.000) 4.662 4.706 ( -3.759 -2.400 0.000) 4.460 4.761 ( 0.068 0.312 0.000) 0.320 5.577 ( -14.708 -8.129 0.000) 16.805 5.581 ( 1.090 0.727 0.000) 1.310 5.644 ( -11.212 -7.232 0.000) 13.342 5.707 ( -4.012 -2.443 0.000) 4.697 5.803 ( -1.972 -1.050 0.000) 2.234 5.920 ( -3.025 -0.808 0.000) 3.131 6.224 ( 5.513 1.859 0.000) 5.818 6.576 ( 8.007 5.665 0.000) 9.809 7.230 ( 3.768 0.243 0.000) 3.776 7.447 ( 12.737 10.969 0.000) 16.810 7.554 ( 9.107 3.203 0.000) 9.654 7.965 ( -4.478 -5.172 0.000) 6.841 7.974 ( -6.196 -0.654 0.000) 6.230 8.178 ( 0.174 -0.248 0.000) 0.303 8.241 ( 1.316 0.867 0.000) 1.576 8.245 ( 4.252 2.411 0.000) 4.888 8.885 ( 0.358 0.285 0.000) 0.458 9.415 ( 0.249 0.133 0.000) 0.282 10.066 ( -8.038 -5.034 0.000) 9.484 10.198 ( -8.619 -4.802 0.000) 9.867 10.431 ( 3.791 2.393 0.000) 4.483 10.512 ( -1.212 -0.820 0.000) 1.463 10.665 ( 9.828 5.817 0.000) 11.420 11.186 ( 2.290 -2.398 0.000) 3.316 11.225 ( 1.241 4.705 0.000) 4.866 11.474 ( -1.229 -0.916 0.000) 1.532 11.489 ( -0.045 -0.138 0.000) 0.145 11.502 ( 1.404 0.884 0.000) 1.660 11.704 ( 1.982 1.156 0.000) 2.295 11.709 ( 2.880 1.534 0.000) 3.263 12.885 ( -4.505 -2.601 0.000) 5.202 13.010 ( -8.382 -4.831 0.000) 9.675 14.387 ( 0.191 0.111 0.000) 0.221 14.393 ( 0.446 0.256 0.000) 0.514 15.272 ( -0.506 -0.208 0.000) 0.547 15.404 ( -1.827 -1.125 0.000) 2.145 15.451 ( 1.870 1.052 0.000) 2.145 16.207 ( -2.204 -1.265 0.000) 2.541 21.526 ( -0.334 -0.342 0.000) 0.478 21.781 ( -0.295 -0.173 0.000) 0.342 21.801 ( 1.218 0.701 0.000) 1.405 22.083 ( -6.588 -1.558 0.000) 6.769 22.162 ( -5.307 -3.064 0.000) 6.128 22.208 ( 5.030 0.650 0.000) 5.071 22.661 ( 0.028 0.066 0.000) 0.072 22.787 ( 8.600 4.921 0.000) 9.908 23.231 ( -1.744 -1.015 0.000) 2.017 23.234 ( -0.930 -0.235 0.000) 0.959 23.432 ( -2.257 -1.381 0.000) 2.646 24.544 ( 0.059 -0.008 0.000) 0.060 24.798 ( -4.219 -2.547 0.000) 4.928 24.813 ( -9.610 -5.548 0.000) 11.097 25.441 ( 2.032 -0.772 0.000) 2.173 25.523 ( -1.017 3.256 0.000) 3.411 25.595 ( 5.517 1.398 0.000) 5.692 26.043 ( 0.243 0.132 0.000) 0.276 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( 9.560 6.101 0.000) 11.340 1.002 ( 19.833 9.306 0.000) 21.907 1.367 ( -6.322 -5.475 0.000) 8.363 1.492 ( -4.105 -2.979 0.000) 5.072 1.552 ( 25.532 16.143 0.000) 30.208 1.848 ( -8.545 -3.933 0.000) 9.406 1.900 ( -4.970 -4.759 0.000) 6.881 2.041 ( -0.240 3.956 0.000) 3.964 2.282 ( 1.023 -2.657 0.000) 2.847 2.327 ( -5.096 1.249 0.000) 5.247 2.579 ( 1.469 -9.433 0.000) 9.547 2.625 ( -4.258 4.359 0.000) 6.094 2.939 ( 1.178 2.523 0.000) 2.785 2.973 ( -7.866 -9.396 0.000) 12.253 2.984 ( 3.319 1.857 0.000) 3.803 3.076 ( -4.577 4.180 0.000) 6.199 3.540 ( 3.791 -6.656 0.000) 7.661 3.612 ( 7.471 3.494 0.000) 8.247 3.833 ( -1.295 13.042 0.000) 13.106 3.900 ( -0.792 -1.067 0.000) 1.329 3.971 ( 0.957 -8.656 0.000) 8.709 4.226 ( 1.565 1.421 0.000) 2.114 4.292 ( -0.575 3.271 0.000) 3.321 4.308 ( -5.951 -0.869 0.000) 6.014 4.409 ( -3.076 -3.737 0.000) 4.841 4.567 ( -0.667 -1.332 0.000) 1.490 4.641 ( 5.848 0.326 0.000) 5.857 4.766 ( -0.197 1.884 0.000) 1.894 5.252 ( -10.779 -7.370 0.000) 13.058 5.373 ( -10.625 -4.290 0.000) 11.458 5.545 ( -4.897 -1.268 0.000) 5.059 5.666 ( 1.988 -0.766 0.000) 2.130 5.737 ( -2.700 -2.746 0.000) 3.851 5.862 ( -2.444 -0.473 0.000) 2.489 6.338 ( 5.685 0.059 0.000) 5.685 6.710 ( -0.084 5.404 0.000) 5.405 7.342 ( 8.234 -1.398 0.000) 8.352 7.640 ( 5.596 7.725 0.000) 9.539 7.820 ( -5.465 -5.001 0.000) 7.408 7.869 ( -4.885 1.016 0.000) 4.989 7.991 ( 20.585 10.775 0.000) 23.234 8.150 ( -1.543 -2.486 0.000) 2.926 8.298 ( 3.284 2.624 0.000) 4.204 8.327 ( 3.029 0.647 0.000) 3.098 8.899 ( 0.212 1.189 0.000) 1.208 9.413 ( -0.564 -0.549 0.000) 0.788 9.852 ( -8.012 -7.039 0.000) 10.664 9.950 ( -11.897 -5.516 0.000) 13.113 10.492 ( 0.123 -0.450 0.000) 0.466 10.500 ( 1.417 1.918 0.000) 2.385 10.922 ( 9.194 6.274 0.000) 11.131 11.230 ( 6.865 -3.867 0.000) 7.879 11.270 ( -3.681 6.109 0.000) 7.132 11.472 ( -1.234 -0.845 0.000) 1.495 11.479 ( 2.418 0.617 0.000) 2.496 11.571 ( 4.843 2.265 0.000) 5.347 11.770 ( 2.095 1.050 0.000) 2.344 11.777 ( 3.921 2.448 0.000) 4.622 12.734 ( -13.760 -7.900 0.000) 15.867 12.734 ( -7.800 -4.483 0.000) 8.997 14.404 ( 1.245 0.775 0.000) 1.466 14.410 ( 0.984 0.499 0.000) 1.103 15.248 ( -1.864 -0.545 0.000) 1.942 15.346 ( -2.577 -1.694 0.000) 3.084 15.511 ( 3.218 1.410 0.000) 3.513 16.135 ( -3.610 -1.965 0.000) 4.110 21.528 ( 1.067 -0.147 0.000) 1.077 21.776 ( 0.068 -0.042 0.000) 0.080 21.838 ( 1.681 0.968 0.000) 1.940 21.920 ( -8.508 -1.826 0.000) 8.702 22.052 ( -3.430 -1.941 0.000) 3.941 22.338 ( 7.827 1.443 0.000) 7.959 22.658 ( -0.460 0.006 0.000) 0.460 23.010 ( 9.451 5.222 0.000) 10.798 23.163 ( -3.753 -2.059 0.000) 4.281 23.198 ( -3.039 0.021 0.000) 3.039 23.379 ( -1.425 -1.620 0.000) 2.157 24.509 ( -14.514 -8.371 0.000) 16.756 24.530 ( -0.925 -1.516 0.000) 1.776 24.687 ( -4.416 -2.372 0.000) 5.013 25.491 ( 4.578 -2.285 0.000) 5.117 25.544 ( -1.831 5.694 0.000) 5.981 25.696 ( 3.741 0.942 0.000) 3.858 26.049 ( 0.272 0.061 0.000) 0.279 ======================= Grid point 3 (4/36) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.801 ( 7.410 4.062 0.000) 8.450 1.308 ( 4.440 -3.126 0.000) 5.431 1.400 ( 14.892 5.279 0.000) 15.800 1.405 ( -3.180 0.215 0.000) 3.187 1.582 ( -14.625 -5.755 0.000) 15.717 1.732 ( -5.732 -6.353 0.000) 8.557 2.000 ( 9.294 8.720 0.000) 12.744 2.082 ( -0.868 5.341 0.000) 5.411 2.214 ( -5.418 -2.478 0.000) 5.958 2.453 ( 11.091 5.135 0.000) 12.222 2.515 ( 3.875 -11.438 0.000) 12.077 2.584 ( -5.631 5.204 0.000) 7.667 2.670 ( -6.511 -4.543 0.000) 7.939 2.983 ( 0.973 1.629 0.000) 1.897 3.063 ( 2.409 2.268 0.000) 3.308 3.102 ( -3.544 2.639 0.000) 4.419 3.539 ( 2.671 -3.532 0.000) 4.429 3.786 ( 8.499 0.851 0.000) 8.541 3.794 ( -7.685 -10.475 0.000) 12.991 3.897 ( -0.888 2.463 0.000) 2.619 3.961 ( 1.407 7.657 0.000) 7.785 4.177 ( -3.456 -0.418 0.000) 3.481 4.246 ( -1.391 -0.232 0.000) 1.411 4.289 ( -2.821 0.967 0.000) 2.982 4.363 ( 0.495 -2.190 0.000) 2.246 4.501 ( -1.632 -0.765 0.000) 1.802 4.723 ( 1.066 -0.603 0.000) 1.225 4.851 ( 5.012 2.861 0.000) 5.771 5.048 ( -5.592 -3.662 0.000) 6.684 5.196 ( -5.227 -2.086 0.000) 5.628 5.459 ( -2.859 -0.288 0.000) 2.873 5.667 ( -1.844 -2.019 0.000) 2.734 5.696 ( 1.719 -0.926 0.000) 1.953 5.823 ( -1.553 -0.139 0.000) 1.560 6.423 ( 3.937 -0.902 0.000) 4.039 6.719 ( -2.943 3.670 0.000) 4.704 7.450 ( 4.715 -1.293 0.000) 4.889 7.680 ( -4.714 -2.896 0.000) 5.533 7.830 ( -1.531 2.317 0.000) 2.777 7.831 ( 5.916 5.602 0.000) 8.148 8.083 ( -1.805 -3.598 0.000) 4.025 8.372 ( 1.959 -0.530 0.000) 2.030 8.388 ( 12.735 3.392 0.000) 13.178 8.428 ( 5.844 7.701 0.000) 9.667 8.915 ( -0.274 1.844 0.000) 1.864 9.383 ( -1.267 -1.332 0.000) 1.838 9.650 ( -5.247 -7.609 0.000) 9.242 9.684 ( -11.251 -3.145 0.000) 11.683 10.505 ( 1.171 0.114 0.000) 1.176 10.537 ( 0.964 1.597 0.000) 1.866 11.078 ( 2.894 3.035 0.000) 4.194 11.225 ( -4.708 1.838 0.000) 5.054 11.365 ( 10.574 -1.601 0.000) 10.695 11.438 ( -1.226 -0.746 0.000) 1.435 11.544 ( 1.201 3.057 0.000) 3.284 11.701 ( 5.169 1.975 0.000) 5.533 11.799 ( 0.164 0.406 0.000) 0.438 11.902 ( 6.496 3.899 0.000) 7.576 12.401 ( -12.439 -7.159 0.000) 14.352 12.529 ( -8.708 -4.920 0.000) 10.002 14.435 ( 0.912 0.706 0.000) 1.153 14.442 ( 1.627 0.734 0.000) 1.785 15.197 ( -2.495 -0.794 0.000) 2.618 15.290 ( -1.741 -1.163 0.000) 2.094 15.587 ( 3.221 1.062 0.000) 3.391 16.050 ( -3.299 -1.571 0.000) 3.654 21.564 ( 2.880 0.121 0.000) 2.882 21.762 ( -6.890 -1.131 0.000) 6.982 21.784 ( 0.574 0.108 0.000) 0.584 21.872 ( 1.026 0.643 0.000) 1.210 22.000 ( -1.110 -0.545 0.000) 1.236 22.503 ( 7.664 1.913 0.000) 7.899 22.646 ( -0.749 -0.048 0.000) 0.750 23.068 ( -4.154 -1.714 0.000) 4.493 23.131 ( -3.793 0.026 0.000) 3.793 23.219 ( 7.714 4.100 0.000) 8.736 23.348 ( -0.304 -1.434 0.000) 1.466 24.171 ( -12.299 -7.050 0.000) 14.177 24.489 ( -0.459 -2.783 0.000) 2.821 24.604 ( -3.138 -0.256 0.000) 3.148 25.541 ( 3.373 -2.523 0.000) 4.212 25.573 ( -1.223 4.898 0.000) 5.048 25.745 ( 1.083 0.241 0.000) 1.109 26.052 ( 0.128 -0.109 0.000) 0.168 ======================= Grid point 4 (5/36) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( -0.000 0.000 0.000) 0.000 1.249 ( 0.000 0.000 0.000) 0.000 1.357 ( 0.000 -0.000 0.000) 0.000 1.478 ( -0.000 0.000 0.000) 0.000 1.587 ( 0.000 0.000 0.000) 0.000 1.599 ( 0.000 0.000 0.000) 0.000 2.105 ( 0.000 0.000 0.000) 0.000 2.121 ( 0.000 0.000 0.000) 0.000 2.152 ( 0.000 0.000 0.000) 0.000 2.419 ( 0.000 -0.000 0.000) 0.000 2.490 ( -0.000 0.000 0.000) 0.000 2.554 ( 0.000 -0.000 0.000) 0.000 2.866 ( 0.000 0.000 0.000) 0.000 2.991 ( 0.000 0.000 0.000) 0.000 3.001 ( 0.000 0.000 0.000) 0.000 3.100 ( 0.000 0.000 0.000) 0.000 3.519 ( 0.000 0.000 0.000) 0.000 3.653 ( 0.000 0.000 0.000) 0.000 3.891 ( -0.000 0.000 0.000) 0.000 3.897 ( 0.000 -0.000 0.000) 0.000 4.013 ( 0.000 0.000 0.000) 0.000 4.143 ( 0.000 0.000 0.000) 0.000 4.238 ( 0.000 0.000 0.000) 0.000 4.250 ( 0.000 -0.000 0.000) 0.000 4.355 ( 0.000 0.000 0.000) 0.000 4.488 ( 0.000 0.000 0.000) 0.000 4.726 ( 0.000 0.000 0.000) 0.000 4.914 ( 0.000 0.000 0.000) 0.000 4.976 ( 0.000 0.000 0.000) 0.000 5.138 ( 0.000 0.000 0.000) 0.000 5.436 ( 0.000 0.000 0.000) 0.000 5.639 ( 0.000 0.000 0.000) 0.000 5.706 ( 0.000 0.000 0.000) 0.000 5.807 ( 0.000 0.000 0.000) 0.000 6.455 ( 0.000 0.000 0.000) 0.000 6.708 ( 0.000 -0.000 0.000) 0.000 7.485 ( 0.000 0.000 0.000) 0.000 7.617 ( 0.000 0.000 0.000) 0.000 7.836 ( 0.000 0.000 0.000) 0.000 7.918 ( 0.000 0.000 0.000) 0.000 8.039 ( 0.000 0.000 0.000) 0.000 8.387 ( 0.000 0.000 0.000) 0.000 8.530 ( 0.000 0.000 0.000) 0.000 8.546 ( 0.000 0.000 0.000) 0.000 8.923 ( 0.000 0.000 0.000) 0.000 9.360 ( 0.000 0.000 0.000) 0.000 9.544 ( 0.000 -0.000 0.000) 0.000 9.554 ( 0.000 0.000 0.000) 0.000 10.519 ( 0.000 0.000 0.000) 0.000 10.559 ( 0.000 0.000 0.000) 0.000 11.116 ( 0.000 0.000 0.000) 0.000 11.183 ( 0.000 0.000 0.000) 0.000 11.422 ( 0.000 0.000 0.000) 0.000 11.512 ( -0.000 0.000 0.000) 0.000 11.542 ( 0.000 0.000 0.000) 0.000 11.757 ( 0.000 0.000 0.000) 0.000 11.795 ( 0.000 0.000 0.000) 0.000 12.024 ( 0.000 0.000 0.000) 0.000 12.228 ( 0.000 0.000 0.000) 0.000 12.388 ( 0.000 0.000 0.000) 0.000 14.448 ( 0.000 0.000 0.000) 0.000 14.463 ( 0.000 0.000 0.000) 0.000 15.166 ( 0.000 0.000 0.000) 0.000 15.267 ( 0.000 0.000 0.000) 0.000 15.627 ( 0.000 0.000 0.000) 0.000 16.007 ( 0.000 0.000 0.000) 0.000 21.616 ( 0.000 0.000 0.000) 0.000 21.669 ( 0.000 0.000 0.000) 0.000 21.791 ( 0.000 0.000 0.000) 0.000 21.885 ( 0.000 0.000 0.000) 0.000 21.990 ( 0.000 0.000 0.000) 0.000 22.600 ( 0.000 0.000 0.000) 0.000 22.637 ( 0.000 0.000 0.000) 0.000 23.008 ( 0.000 0.000 0.000) 0.000 23.092 ( 0.000 0.000 0.000) 0.000 23.328 ( 0.000 0.000 0.000) 0.000 23.338 ( 0.000 0.000 0.000) 0.000 24.000 ( 0.000 0.000 0.000) 0.000 24.470 ( 0.000 0.000 0.000) 0.000 24.572 ( -0.000 0.000 0.000) 0.000 25.558 ( 0.000 -0.000 0.000) 0.000 25.591 ( 0.000 0.000 0.000) 0.000 25.753 ( 0.000 0.000 0.000) 0.000 26.053 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/36) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( 6.257 10.148 0.000) 11.922 0.867 ( 9.664 19.615 0.000) 21.867 1.376 ( 17.362 28.292 0.000) 33.195 1.464 ( -2.991 -5.870 0.000) 6.588 1.479 ( -5.420 -5.671 0.000) 7.845 1.892 ( -4.181 -6.241 0.000) 7.512 1.914 ( -2.419 -5.538 0.000) 6.043 2.042 ( 2.187 0.149 0.000) 2.192 2.260 ( -3.665 -4.878 0.000) 6.102 2.381 ( 0.870 -1.245 0.000) 1.519 2.545 ( -5.389 -4.742 0.000) 7.178 2.703 ( 1.864 3.231 0.000) 3.730 2.927 ( 2.726 0.087 0.000) 2.727 2.957 ( 0.990 3.578 0.000) 3.712 2.990 ( -1.255 1.442 0.000) 1.911 3.149 ( -3.569 -13.980 0.000) 14.428 3.519 ( -6.899 7.285 0.000) 10.034 3.565 ( 3.415 6.698 0.000) 7.518 3.740 ( 7.304 -7.052 0.000) 10.152 3.913 ( -1.274 -1.042 0.000) 1.646 4.103 ( -6.035 9.149 0.000) 10.960 4.154 ( 6.893 -0.879 0.000) 6.949 4.286 ( 2.957 0.128 0.000) 2.959 4.333 ( -2.155 -6.230 0.000) 6.593 4.437 ( -3.541 -4.273 0.000) 5.550 4.558 ( 3.498 9.277 0.000) 9.914 4.622 ( -3.673 -4.474 0.000) 5.788 4.762 ( 0.839 -0.767 0.000) 1.137 5.338 ( -8.663 -12.739 0.000) 15.405 5.435 ( -4.119 -10.443 0.000) 11.226 5.599 ( 2.207 -1.940 0.000) 2.938 5.637 ( -3.929 -0.636 0.000) 3.980 5.748 ( -2.720 -3.195 0.000) 4.196 5.888 ( -0.890 -2.987 0.000) 3.117 6.254 ( -0.652 2.574 0.000) 2.656 6.780 ( 9.432 8.905 0.000) 12.972 7.281 ( -2.417 6.463 0.000) 6.901 7.591 ( 6.201 2.029 0.000) 6.524 7.836 ( 10.614 21.161 0.000) 23.674 7.840 ( -3.905 -5.617 0.000) 6.841 7.927 ( -0.414 -4.940 0.000) 4.957 8.127 ( -2.573 -1.862 0.000) 3.176 8.294 ( 2.880 4.210 0.000) 5.101 8.335 ( 1.654 4.197 0.000) 4.511 8.881 ( -0.011 -1.240 0.000) 1.241 9.421 ( 0.130 0.435 0.000) 0.454 9.936 ( -6.763 -7.509 0.000) 10.105 10.010 ( -5.121 -11.622 0.000) 12.700 10.486 ( 2.439 2.667 0.000) 3.614 10.498 ( -0.409 0.031 0.000) 0.410 10.852 ( 6.570 10.182 0.000) 12.117 11.139 ( -2.887 -1.671 0.000) 3.336 11.331 ( 5.539 4.530 0.000) 7.156 11.459 ( -1.155 0.113 0.000) 1.161 11.484 ( -0.825 -1.203 0.000) 1.458 11.539 ( 1.974 3.893 0.000) 4.365 11.754 ( 2.141 3.509 0.000) 4.111 11.763 ( 1.518 2.979 0.000) 3.343 12.782 ( -4.087 -7.097 0.000) 8.190 12.817 ( -7.528 -13.096 0.000) 15.105 14.396 ( 0.544 0.911 0.000) 1.061 14.405 ( 0.518 0.942 0.000) 1.075 15.260 ( -0.237 -1.128 0.000) 1.153 15.357 ( -2.001 -3.108 0.000) 3.696 15.499 ( 1.649 3.354 0.000) 3.737 16.158 ( -1.887 -3.389 0.000) 3.879 21.512 ( -0.736 -0.383 0.000) 0.829 21.773 ( -0.274 -0.401 0.000) 0.486 21.830 ( 1.121 1.956 0.000) 2.255 21.967 ( -2.133 -8.525 0.000) 8.788 22.074 ( -2.503 -4.370 0.000) 5.036 22.313 ( 2.095 8.571 0.000) 8.823 22.663 ( 0.193 -0.018 0.000) 0.194 22.949 ( 5.364 9.596 0.000) 10.994 23.186 ( -1.952 -3.288 0.000) 3.824 23.214 ( 0.243 -2.090 0.000) 2.104 23.390 ( -1.730 -2.016 0.000) 2.656 24.531 ( -1.392 -1.484 0.000) 2.035 24.600 ( -8.059 -13.965 0.000) 16.124 24.720 ( -2.646 -4.426 0.000) 5.156 25.430 ( -0.377 1.517 0.000) 1.563 25.601 ( 5.299 1.012 0.000) 5.395 25.661 ( 0.044 5.256 0.000) 5.256 26.040 ( -0.287 -0.382 0.000) 0.477 ======================= Grid point 11 (7/36) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( 4.672 0.993 0.000) 4.776 1.219 ( 11.022 10.840 0.000) 15.460 1.281 ( -4.794 -1.686 0.000) 5.081 1.419 ( -0.396 -2.407 0.000) 2.439 1.743 ( -6.093 -5.503 0.000) 8.211 1.759 ( -6.437 -7.053 0.000) 9.549 1.914 ( 13.721 15.261 0.000) 20.522 2.080 ( 3.064 -2.354 0.000) 3.864 2.185 ( 1.024 -4.574 0.000) 4.687 2.377 ( -4.165 -8.891 0.000) 9.818 2.411 ( 1.853 4.890 0.000) 5.229 2.737 ( -9.547 -11.199 0.000) 14.716 2.744 ( -2.970 6.433 0.000) 7.086 2.967 ( 1.505 0.280 0.000) 1.531 3.051 ( 3.731 3.841 0.000) 5.354 3.191 ( 2.560 5.008 0.000) 5.625 3.486 ( -2.354 1.892 0.000) 3.021 3.693 ( 3.740 4.096 0.000) 5.546 3.739 ( 0.831 -8.338 0.000) 8.379 3.932 ( 1.901 4.836 0.000) 5.196 4.078 ( -5.228 5.517 0.000) 7.600 4.198 ( -1.175 -3.197 0.000) 3.406 4.237 ( 2.409 -7.850 0.000) 8.212 4.331 ( -3.500 -1.511 0.000) 3.812 4.353 ( 0.516 1.358 0.000) 1.452 4.520 ( -2.066 -1.858 0.000) 2.779 4.668 ( 1.853 1.163 0.000) 2.188 4.789 ( 2.909 -0.139 0.000) 2.912 5.105 ( -5.782 -5.557 0.000) 8.020 5.278 ( -4.673 -4.249 0.000) 6.316 5.557 ( -4.654 1.821 0.000) 4.998 5.634 ( 2.857 -0.911 0.000) 2.999 5.650 ( -2.892 -4.226 0.000) 5.120 5.842 ( -0.427 -2.869 0.000) 2.901 6.289 ( 3.147 -1.199 0.000) 3.367 6.975 ( -3.516 14.652 0.000) 15.068 7.323 ( 4.268 0.776 0.000) 4.338 7.725 ( -3.636 -3.592 0.000) 5.111 7.732 ( 7.650 0.467 0.000) 7.664 7.860 ( -1.386 -3.820 0.000) 4.064 8.082 ( -0.849 -0.306 0.000) 0.903 8.237 ( 11.792 12.624 0.000) 17.275 8.365 ( -1.231 1.842 0.000) 2.215 8.438 ( 4.956 9.726 0.000) 10.917 8.862 ( 1.751 -5.522 0.000) 5.793 9.421 ( -1.315 1.526 0.000) 2.014 9.684 ( -8.703 -9.388 0.000) 12.802 9.803 ( -7.456 -7.938 0.000) 10.891 10.508 ( 0.211 2.213 0.000) 2.223 10.570 ( 1.515 5.508 0.000) 5.712 11.047 ( 5.170 4.752 0.000) 7.023 11.128 ( 5.986 -4.461 0.000) 7.465 11.370 ( -5.251 1.782 0.000) 5.545 11.439 ( -1.494 -2.662 0.000) 3.053 11.508 ( 5.097 2.554 0.000) 5.701 11.654 ( 4.189 6.066 0.000) 7.372 11.813 ( 0.624 2.548 0.000) 2.624 11.851 ( 4.149 4.522 0.000) 6.137 12.502 ( -10.523 -13.485 0.000) 17.105 12.603 ( -6.624 -7.755 0.000) 10.198 14.421 ( 0.948 0.750 0.000) 1.209 14.435 ( 1.145 1.964 0.000) 2.273 15.233 ( -1.857 -1.066 0.000) 2.141 15.283 ( -1.289 -3.967 0.000) 4.172 15.573 ( 1.942 4.551 0.000) 4.948 16.078 ( -2.656 -3.588 0.000) 4.464 21.511 ( 1.485 -0.637 0.000) 1.615 21.768 ( 0.358 -0.505 0.000) 0.619 21.824 ( -4.091 -7.175 0.000) 8.259 21.871 ( 0.870 1.930 0.000) 2.117 22.004 ( -1.193 -2.408 0.000) 2.687 22.473 ( 3.938 11.135 0.000) 11.811 22.663 ( -0.429 0.288 0.000) 0.517 23.103 ( -2.784 -3.442 0.000) 4.427 23.155 ( 6.521 8.450 0.000) 10.674 23.197 ( -1.098 -0.678 0.000) 1.290 23.332 ( -1.737 -2.623 0.000) 3.146 24.275 ( -10.760 -13.402 0.000) 17.187 24.451 ( -2.399 -5.409 0.000) 5.917 24.646 ( -1.847 -1.790 0.000) 2.572 25.474 ( 2.640 1.403 0.000) 2.990 25.669 ( -0.952 4.843 0.000) 4.936 25.715 ( 1.981 0.770 0.000) 2.126 26.027 ( 0.429 -2.069 0.000) 2.113 ======================= Grid point 12 (8/36) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( 9.749 -8.839 0.000) 13.160 1.289 ( 0.289 4.052 0.000) 4.062 1.431 ( 0.729 2.320 0.000) 2.432 1.474 ( 9.361 1.456 0.000) 9.474 1.518 ( -9.118 0.621 0.000) 9.140 1.630 ( -3.318 -3.540 0.000) 4.852 2.059 ( -0.745 -7.502 0.000) 7.539 2.132 ( 0.737 -0.818 0.000) 1.101 2.155 ( -0.170 0.063 0.000) 0.181 2.284 ( 6.197 -9.582 0.000) 11.411 2.410 ( -2.074 -2.807 0.000) 3.490 2.732 ( 10.203 3.695 0.000) 10.851 2.747 ( -4.955 8.769 0.000) 10.073 2.982 ( 0.347 -0.864 0.000) 0.931 3.130 ( 0.384 3.081 0.000) 3.105 3.168 ( -10.301 2.748 0.000) 10.661 3.501 ( 2.320 2.614 0.000) 3.495 3.654 ( -1.128 -2.704 0.000) 2.930 3.775 ( 2.929 0.358 0.000) 2.950 4.028 ( -2.401 -1.253 0.000) 2.708 4.060 ( 0.627 10.751 0.000) 10.769 4.147 ( -0.420 -1.880 0.000) 1.927 4.191 ( 1.001 -6.544 0.000) 6.620 4.280 ( -5.319 -1.156 0.000) 5.443 4.312 ( 1.846 -1.217 0.000) 2.211 4.514 ( -1.144 1.328 0.000) 1.753 4.681 ( 1.925 -3.564 0.000) 4.051 4.838 ( 4.582 -4.221 0.000) 6.230 5.006 ( -2.673 0.483 0.000) 2.717 5.187 ( -3.049 0.430 0.000) 3.079 5.510 ( -4.324 4.589 0.000) 6.305 5.583 ( 0.534 -3.963 0.000) 3.998 5.684 ( 2.563 0.255 0.000) 2.576 5.813 ( 0.441 -2.692 0.000) 2.728 6.327 ( 3.547 -3.467 0.000) 4.960 6.981 ( -11.631 16.082 0.000) 19.848 7.428 ( 5.644 -0.464 0.000) 5.663 7.640 ( -2.608 -0.779 0.000) 2.722 7.806 ( 0.296 -4.710 0.000) 4.719 7.837 ( 5.396 -4.783 0.000) 7.210 8.089 ( -1.514 4.959 0.000) 5.185 8.362 ( 1.048 -0.687 0.000) 1.253 8.511 ( 6.018 9.093 0.000) 10.904 8.602 ( 0.088 6.876 0.000) 6.877 8.826 ( 3.095 -9.447 0.000) 9.941 9.414 ( -2.088 3.433 0.000) 4.018 9.483 ( -2.397 -7.509 0.000) 7.883 9.609 ( -4.397 -4.720 0.000) 6.451 10.539 ( -0.238 2.886 0.000) 2.896 10.634 ( -2.759 8.066 0.000) 8.525 11.129 ( 0.263 2.020 0.000) 2.037 11.195 ( 0.123 -3.145 0.000) 3.148 11.332 ( 7.090 -3.107 0.000) 7.741 11.392 ( 0.506 -3.687 0.000) 3.722 11.595 ( 0.837 1.687 0.000) 1.883 11.761 ( 1.351 3.297 0.000) 3.563 11.834 ( -1.464 2.649 0.000) 3.027 12.000 ( 5.018 5.409 0.000) 7.378 12.223 ( -4.729 -9.018 0.000) 10.183 12.408 ( -5.204 -6.300 0.000) 8.172 14.441 ( 0.567 0.182 0.000) 0.595 14.473 ( 0.354 1.833 0.000) 1.867 15.178 ( -1.907 -0.994 0.000) 2.151 15.244 ( 0.679 -2.818 0.000) 2.898 15.652 ( 0.487 5.074 0.000) 5.097 16.001 ( -1.224 -3.240 0.000) 3.463 21.555 ( 3.889 -0.361 0.000) 3.905 21.687 ( -3.447 -5.567 0.000) 6.547 21.775 ( 0.890 -0.725 0.000) 1.148 21.894 ( -0.155 1.155 0.000) 1.165 21.978 ( 0.288 -1.480 0.000) 1.508 22.655 ( -0.962 0.760 0.000) 1.226 22.657 ( 1.502 11.995 0.000) 12.089 23.032 ( -1.645 -1.745 0.000) 2.398 23.129 ( -5.375 -0.488 0.000) 5.397 23.303 ( 2.197 -2.992 0.000) 3.712 23.338 ( 3.197 7.339 0.000) 8.005 23.992 ( -4.860 -9.743 0.000) 10.888 24.383 ( 2.190 -6.012 0.000) 6.399 24.605 ( -1.389 -0.503 0.000) 1.477 25.528 ( 1.163 1.434 0.000) 1.847 25.685 ( -3.112 5.547 0.000) 6.361 25.734 ( 0.864 -1.429 0.000) 1.670 26.018 ( 1.634 -3.059 0.000) 3.468 ======================= Grid point 13 (9/36) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( 3.146 -11.997 0.000) 12.402 1.323 ( -0.053 1.229 0.000) 1.230 1.434 ( -3.219 4.529 0.000) 5.557 1.464 ( 3.078 2.851 0.000) 4.195 1.523 ( -3.229 -5.804 0.000) 6.642 1.702 ( 5.965 8.547 0.000) 10.423 1.956 ( 2.133 -11.190 0.000) 11.391 2.055 ( -4.086 -3.759 0.000) 5.552 2.145 ( 1.607 0.645 0.000) 1.732 2.354 ( 9.697 -7.285 0.000) 12.128 2.498 ( 7.029 4.927 0.000) 8.584 2.696 ( -10.890 -11.075 0.000) 15.532 2.758 ( -5.236 10.622 0.000) 11.843 2.963 ( -0.402 -2.355 0.000) 2.389 3.089 ( -0.985 7.146 0.000) 7.213 3.120 ( -3.537 0.893 0.000) 3.648 3.601 ( -1.994 0.880 0.000) 2.180 3.711 ( 10.984 9.594 0.000) 14.584 3.802 ( 0.633 -2.343 0.000) 2.427 3.932 ( -3.814 -8.735 0.000) 9.531 4.040 ( -10.752 5.727 0.000) 12.182 4.133 ( 1.579 -1.387 0.000) 2.101 4.196 ( 3.635 -1.404 0.000) 3.897 4.268 ( 1.001 2.849 0.000) 3.020 4.340 ( 2.491 -1.445 0.000) 2.880 4.497 ( -0.542 0.574 0.000) 0.789 4.683 ( 2.897 -3.410 0.000) 4.474 4.853 ( 1.582 -4.993 0.000) 5.238 5.009 ( 1.148 2.685 0.000) 2.920 5.179 ( 0.520 2.402 0.000) 2.458 5.490 ( -3.047 4.528 0.000) 5.457 5.593 ( 3.823 -1.849 0.000) 4.247 5.711 ( 0.177 -0.303 0.000) 0.351 5.805 ( 1.604 -2.161 0.000) 2.691 6.340 ( 2.570 -4.765 0.000) 5.413 6.930 ( -11.292 14.683 0.000) 18.523 7.491 ( 0.871 0.642 0.000) 1.082 7.639 ( 2.083 1.961 0.000) 2.861 7.775 ( 1.334 -3.400 0.000) 3.653 7.808 ( -0.289 -9.560 0.000) 9.564 8.112 ( -1.377 3.834 0.000) 4.073 8.392 ( 1.355 0.833 0.000) 1.591 8.528 ( -10.131 -1.351 0.000) 10.220 8.580 ( -7.112 3.804 0.000) 8.065 8.796 ( 5.043 -9.028 0.000) 10.341 9.420 ( -1.464 3.613 0.000) 3.898 9.496 ( 9.310 -1.075 0.000) 9.371 9.609 ( 5.704 1.376 0.000) 5.867 10.546 ( -1.924 1.956 0.000) 2.744 10.624 ( -6.527 6.075 0.000) 8.917 11.111 ( -2.961 -0.074 0.000) 2.962 11.133 ( 0.448 -4.772 0.000) 4.793 11.394 ( 2.940 -2.030 0.000) 3.572 11.454 ( 7.039 -4.871 0.000) 8.560 11.545 ( -6.838 0.701 0.000) 6.874 11.771 ( -2.709 0.836 0.000) 2.835 11.825 ( -1.726 2.381 0.000) 2.941 12.002 ( -7.379 -1.627 0.000) 7.556 12.225 ( 10.070 -0.369 0.000) 10.077 12.405 ( 8.035 1.272 0.000) 8.135 14.440 ( -0.491 -0.398 0.000) 0.632 14.474 ( -1.693 0.625 0.000) 1.805 15.169 ( 1.254 0.590 0.000) 1.386 15.247 ( 2.273 -1.610 0.000) 2.785 15.663 ( -4.038 2.580 0.000) 4.792 15.995 ( 3.185 -0.864 0.000) 3.300 21.586 ( -2.004 -4.304 0.000) 4.748 21.645 ( 6.016 0.677 0.000) 6.054 21.778 ( 0.363 -1.047 0.000) 1.108 21.894 ( -0.950 0.718 0.000) 1.191 21.976 ( 1.048 -1.051 0.000) 1.484 22.650 ( -0.493 1.039 0.000) 1.151 22.690 ( -9.573 6.077 0.000) 11.339 23.034 ( 1.625 3.085 0.000) 3.487 23.072 ( 1.811 -1.652 0.000) 2.452 23.328 ( 2.475 -1.210 0.000) 2.755 23.343 ( -7.686 1.098 0.000) 7.764 23.991 ( 10.848 -0.720 0.000) 10.872 24.405 ( 5.825 -4.431 0.000) 7.319 24.594 ( 0.200 0.951 0.000) 0.972 25.533 ( -1.217 -0.476 0.000) 1.307 25.666 ( -4.717 4.625 0.000) 6.606 25.739 ( 1.065 -0.924 0.000) 1.410 26.021 ( 1.977 -2.699 0.000) 3.345 ======================= Grid point 14 (10/36) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( -4.432 -3.416 0.000) 5.596 1.265 ( -16.045 -6.660 0.000) 17.372 1.372 ( 4.250 -1.316 0.000) 4.449 1.378 ( 1.666 0.933 0.000) 1.910 1.697 ( 10.471 4.382 0.000) 11.351 1.838 ( 4.340 -1.352 0.000) 4.546 1.872 ( -17.383 -1.892 0.000) 17.486 1.972 ( 4.892 1.790 0.000) 5.210 2.194 ( 3.645 -3.363 0.000) 4.960 2.395 ( -7.595 1.361 0.000) 7.716 2.453 ( 8.459 -5.754 0.000) 10.230 2.759 ( -5.581 7.044 0.000) 8.987 2.763 ( 16.151 1.282 0.000) 16.202 2.932 ( -0.563 -0.810 0.000) 0.987 3.041 ( -4.684 -0.546 0.000) 4.716 3.113 ( -4.356 3.980 0.000) 5.900 3.606 ( 2.564 1.590 0.000) 3.017 3.719 ( -6.379 -3.107 0.000) 7.095 3.730 ( -5.422 -10.992 0.000) 12.256 3.931 ( -4.173 1.593 0.000) 4.466 4.033 ( 8.573 11.062 0.000) 13.995 4.175 ( 3.815 -0.201 0.000) 3.820 4.226 ( 1.134 -2.971 0.000) 3.180 4.287 ( -1.560 2.690 0.000) 3.110 4.373 ( 2.931 -0.921 0.000) 3.072 4.530 ( 3.201 0.940 0.000) 3.336 4.716 ( 2.591 -2.492 0.000) 3.595 4.766 ( -6.081 -2.233 0.000) 6.478 5.114 ( 8.210 1.826 0.000) 8.411 5.258 ( 5.457 2.765 0.000) 6.118 5.516 ( 1.144 4.416 0.000) 4.562 5.668 ( 5.085 -0.289 0.000) 5.093 5.683 ( -1.199 -2.847 0.000) 3.089 5.829 ( 2.753 -0.556 0.000) 2.809 6.314 ( 0.239 -5.194 0.000) 5.200 6.884 ( -10.010 12.482 0.000) 16.000 7.449 ( -4.292 -4.806 0.000) 6.444 7.667 ( -4.462 -4.865 0.000) 6.601 7.734 ( 5.365 0.932 0.000) 5.445 7.807 ( 3.879 1.988 0.000) 4.359 8.117 ( 0.643 -1.287 0.000) 1.438 8.249 ( -16.910 -4.947 0.000) 17.619 8.396 ( -2.115 0.696 0.000) 2.227 8.421 ( -10.412 1.910 0.000) 10.586 8.831 ( 5.012 -2.807 0.000) 5.744 9.427 ( -0.836 1.484 0.000) 1.703 9.726 ( 14.133 0.124 0.000) 14.133 9.781 ( 8.808 4.182 0.000) 9.751 10.518 ( -2.106 0.460 0.000) 2.156 10.550 ( -5.533 2.289 0.000) 5.987 11.026 ( -6.281 -0.981 0.000) 6.357 11.119 ( 3.467 -5.540 0.000) 6.536 11.424 ( -7.369 3.006 0.000) 7.959 11.441 ( 2.990 -0.092 0.000) 2.991 11.476 ( 0.717 -3.116 0.000) 3.197 11.669 ( -7.656 -1.445 0.000) 7.791 11.811 ( -2.162 0.891 0.000) 2.338 11.847 ( -6.014 -1.146 0.000) 6.122 12.502 ( 16.922 2.404 0.000) 17.092 12.602 ( 10.109 1.926 0.000) 10.291 14.420 ( -1.144 -0.373 0.000) 1.203 14.437 ( -2.266 -0.103 0.000) 2.268 15.219 ( 2.272 1.430 0.000) 2.685 15.290 ( 3.764 -0.829 0.000) 3.854 15.584 ( -5.215 -0.025 0.000) 5.215 16.073 ( 4.660 0.747 0.000) 4.720 21.526 ( -0.559 -2.664 0.000) 2.722 21.771 ( 0.158 -0.724 0.000) 0.741 21.787 ( 7.974 2.203 0.000) 8.273 21.871 ( -2.092 0.237 0.000) 2.105 22.002 ( 2.742 -0.095 0.000) 2.744 22.512 ( -11.503 0.054 0.000) 11.503 22.657 ( 0.062 0.823 0.000) 0.825 23.106 ( 3.898 0.922 0.000) 4.005 23.144 ( 3.519 2.604 0.000) 4.378 23.160 ( -10.692 -1.698 0.000) 10.826 23.358 ( 1.895 -0.761 0.000) 2.042 24.274 ( 17.029 2.649 0.000) 17.234 24.477 ( 5.361 -2.315 0.000) 5.839 24.636 ( 2.826 1.600 0.000) 3.247 25.484 ( -1.880 -2.676 0.000) 3.270 25.627 ( -4.524 4.501 0.000) 6.381 25.733 ( -1.296 -0.892 0.000) 1.573 26.030 ( 1.421 -1.536 0.000) 2.093 ======================= Grid point 19 (11/36) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.627 ( -5.877 -7.542 0.000) 9.561 1.325 ( 2.127 5.633 0.000) 6.022 1.410 ( 0.786 6.264 0.000) 6.314 1.431 ( 1.353 3.354 0.000) 3.616 1.595 ( 0.895 -7.625 0.000) 7.677 1.711 ( -9.695 2.687 0.000) 10.060 1.935 ( 5.579 -10.877 0.000) 12.224 2.062 ( 4.622 0.129 0.000) 4.624 2.152 ( 0.042 -0.011 0.000) 0.044 2.209 ( -9.629 -7.348 0.000) 12.113 2.486 ( -6.383 2.047 0.000) 6.703 2.614 ( 5.447 0.260 0.000) 5.453 2.865 ( 0.115 4.461 0.000) 4.463 2.958 ( 2.174 -0.916 0.000) 2.359 3.130 ( 2.621 3.564 0.000) 4.424 3.233 ( 5.541 0.025 0.000) 5.541 3.576 ( -2.518 4.144 0.000) 4.849 3.688 ( -6.645 4.449 0.000) 7.997 3.773 ( 0.552 3.011 0.000) 3.061 3.959 ( 3.928 -13.053 0.000) 13.631 4.090 ( 5.785 9.440 0.000) 11.072 4.121 ( -1.498 -3.532 0.000) 3.837 4.159 ( -3.459 -1.341 0.000) 3.710 4.311 ( -1.729 -0.792 0.000) 1.902 4.357 ( 1.144 -0.228 0.000) 1.167 4.506 ( 1.419 -0.207 0.000) 1.434 4.636 ( -1.962 -3.441 0.000) 3.961 4.765 ( -2.958 -2.366 0.000) 3.788 5.048 ( -0.276 -0.076 0.000) 0.286 5.203 ( -1.067 -3.008 0.000) 3.191 5.583 ( 3.886 1.241 0.000) 4.079 5.588 ( -1.949 -1.640 0.000) 2.547 5.667 ( -2.076 2.684 0.000) 3.394 5.754 ( -1.753 -4.429 0.000) 4.763 6.295 ( -0.110 0.842 0.000) 0.849 7.195 ( 12.018 6.090 0.000) 13.473 7.413 ( -8.065 6.876 0.000) 10.599 7.670 ( -1.281 -1.832 0.000) 2.236 7.690 ( 2.331 -3.542 0.000) 4.240 7.750 ( -0.716 -4.521 0.000) 4.577 8.142 ( 1.789 4.470 0.000) 4.814 8.388 ( -3.084 -0.063 0.000) 3.085 8.507 ( 6.801 12.585 0.000) 14.305 8.637 ( 5.410 7.977 0.000) 9.638 8.699 ( -2.131 -8.255 0.000) 8.526 9.458 ( 0.569 1.499 0.000) 1.604 9.482 ( -6.166 -9.046 0.000) 10.948 9.617 ( -5.235 -9.246 0.000) 10.625 10.567 ( 1.105 2.720 0.000) 2.935 10.740 ( 6.212 9.865 0.000) 11.658 11.059 ( 1.954 -1.672 0.000) 2.572 11.125 ( 3.171 3.292 0.000) 4.570 11.348 ( -7.691 -4.072 0.000) 8.702 11.364 ( -2.662 -4.113 0.000) 4.899 11.572 ( 3.783 3.299 0.000) 5.019 11.775 ( 1.722 4.005 0.000) 4.359 11.862 ( 1.730 2.223 0.000) 2.817 11.980 ( 4.565 8.035 0.000) 9.241 12.217 ( -7.262 -12.434 0.000) 14.400 12.423 ( -5.078 -9.076 0.000) 10.400 14.436 ( 0.398 0.654 0.000) 0.765 14.481 ( 1.148 2.068 0.000) 2.365 15.197 ( 0.686 -2.819 0.000) 2.901 15.210 ( -3.015 -1.767 0.000) 3.495 15.689 ( 2.720 6.002 0.000) 6.590 15.988 ( -2.325 -4.816 0.000) 5.348 21.520 ( -0.117 1.525 0.000) 1.530 21.672 ( -2.204 -6.503 0.000) 6.867 21.762 ( -0.215 -0.084 0.000) 0.231 21.905 ( 0.653 1.105 0.000) 1.283 21.962 ( -0.751 -1.464 0.000) 1.645 22.667 ( 0.370 0.142 0.000) 0.397 22.742 ( 5.582 13.390 0.000) 14.507 23.038 ( -2.295 -2.200 0.000) 3.179 23.149 ( 4.491 -4.203 0.000) 6.151 23.275 ( -5.564 -2.836 0.000) 6.245 23.354 ( 5.614 10.274 0.000) 11.708 23.982 ( -7.885 -13.811 0.000) 15.903 24.338 ( -3.966 -4.796 0.000) 6.223 24.606 ( -0.573 -1.781 0.000) 1.871 25.532 ( 1.982 3.598 0.000) 4.108 25.710 ( -0.160 -1.055 0.000) 1.067 25.754 ( 2.293 3.235 0.000) 3.965 25.974 ( -1.918 -2.662 0.000) 3.281 ======================= Grid point 20 (12/36) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.508 ( 7.693 -11.927 0.000) 14.193 1.440 ( -1.360 7.060 0.000) 7.190 1.459 ( 2.189 -1.971 0.000) 2.946 1.467 ( -2.091 1.494 0.000) 2.570 1.530 ( -4.101 -2.484 0.000) 4.795 1.684 ( 5.357 10.145 0.000) 11.472 1.849 ( -3.733 -10.611 0.000) 11.249 2.089 ( -1.661 -0.755 0.000) 1.825 2.090 ( 7.851 -8.451 0.000) 11.535 2.126 ( 0.955 -1.646 0.000) 1.903 2.479 ( -0.274 6.509 0.000) 6.515 2.657 ( 2.340 -8.126 0.000) 8.457 2.900 ( -1.642 4.913 0.000) 5.180 2.959 ( -0.455 -1.333 0.000) 1.409 3.176 ( -0.913 1.259 0.000) 1.555 3.266 ( -5.778 5.662 0.000) 8.090 3.630 ( 0.420 0.650 0.000) 0.774 3.661 ( 2.207 8.753 0.000) 9.027 3.801 ( -0.364 1.225 0.000) 1.278 3.873 ( 0.292 -11.866 0.000) 11.870 4.079 ( 0.529 -0.956 0.000) 1.092 4.119 ( 2.294 -2.293 0.000) 3.243 4.275 ( -8.065 0.914 0.000) 8.116 4.292 ( 2.776 9.447 0.000) 9.846 4.299 ( 0.466 -0.242 0.000) 0.525 4.515 ( -1.043 -2.005 0.000) 2.260 4.606 ( 0.481 -1.688 0.000) 1.755 4.706 ( 5.361 -6.694 0.000) 8.576 5.061 ( -2.116 3.879 0.000) 4.418 5.164 ( 1.403 -2.879 0.000) 3.202 5.570 ( -1.281 2.963 0.000) 3.228 5.612 ( -3.594 4.341 0.000) 5.636 5.688 ( 1.722 -0.808 0.000) 1.902 5.703 ( 3.276 -6.320 0.000) 7.119 6.303 ( 0.099 0.094 0.000) 0.137 7.295 ( -11.709 12.292 0.000) 16.976 7.446 ( 5.516 2.100 0.000) 5.903 7.648 ( -0.808 1.453 0.000) 1.662 7.663 ( 3.644 -10.395 0.000) 11.015 7.710 ( 1.530 -3.548 0.000) 3.864 8.217 ( -3.663 5.687 0.000) 6.765 8.345 ( 2.671 -1.212 0.000) 2.933 8.615 ( 3.263 -7.829 0.000) 8.482 8.693 ( -2.078 4.335 0.000) 4.807 8.706 ( -3.185 4.650 0.000) 5.636 9.367 ( 1.890 -3.100 0.000) 3.631 9.473 ( -0.832 1.605 0.000) 1.808 9.496 ( 2.721 -4.508 0.000) 5.265 10.597 ( -0.890 1.807 0.000) 2.014 10.868 ( -7.203 13.279 0.000) 15.107 11.114 ( -3.405 -5.315 0.000) 6.312 11.182 ( -2.458 3.180 0.000) 4.019 11.209 ( 10.861 -7.351 0.000) 13.115 11.301 ( 2.854 -4.419 0.000) 5.261 11.621 ( -1.044 0.920 0.000) 1.391 11.812 ( -0.564 1.224 0.000) 1.347 11.904 ( -2.704 3.965 0.000) 4.799 12.057 ( 3.883 -6.322 0.000) 7.420 12.116 ( -2.673 5.000 0.000) 5.670 12.281 ( 2.821 -5.228 0.000) 5.940 14.444 ( -0.054 0.085 0.000) 0.101 14.506 ( -0.541 0.966 0.000) 1.107 15.165 ( -0.425 0.050 0.000) 0.428 15.191 ( 1.424 -1.960 0.000) 2.423 15.773 ( -2.769 5.583 0.000) 6.232 15.916 ( 2.211 -4.459 0.000) 4.977 21.554 ( 1.565 -0.113 0.000) 1.569 21.587 ( -0.125 -2.629 0.000) 2.632 21.761 ( 0.312 -0.432 0.000) 0.533 21.916 ( -0.589 0.985 0.000) 1.147 21.946 ( 0.741 -1.323 0.000) 1.517 22.670 ( -0.400 0.527 0.000) 0.661 22.929 ( -5.114 11.287 0.000) 12.392 23.010 ( 2.454 0.542 0.000) 2.513 23.099 ( -6.162 -2.108 0.000) 6.513 23.214 ( 6.473 -5.621 0.000) 8.572 23.513 ( -4.722 8.490 0.000) 9.715 23.783 ( 5.284 -9.333 0.000) 10.725 24.278 ( 2.248 -3.230 0.000) 3.936 24.587 ( 0.281 -0.733 0.000) 0.785 25.586 ( -1.979 3.416 0.000) 3.948 25.684 ( 1.802 -3.074 0.000) 3.563 25.801 ( -3.432 5.266 0.000) 6.285 25.935 ( 2.801 -4.424 0.000) 5.236 ======================= Grid point 73 (13/36) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.318 ( -0.000 0.000 18.114) 18.114 0.318 ( 0.000 -0.000 18.114) 18.114 0.772 ( 0.000 0.000 36.588) 36.588 1.532 ( 0.000 0.000 -12.818) 12.818 1.532 ( -0.000 0.000 -12.818) 12.818 1.969 ( 0.000 -0.000 4.439) 4.439 1.969 ( 0.000 0.000 4.439) 4.439 2.052 ( -0.000 0.000 -6.108) 6.108 2.287 ( 0.000 0.000 -7.950) 7.950 2.287 ( 0.000 0.000 -7.950) 7.950 2.782 ( -0.000 -0.000 6.276) 6.276 2.782 ( 0.000 0.000 6.276) 6.276 2.884 ( 0.000 -0.000 -0.718) 0.718 2.884 ( 0.000 -0.000 -0.718) 0.718 2.911 ( 0.000 -0.000 3.336) 3.336 3.486 ( 0.000 -0.000 5.053) 5.053 3.486 ( 0.000 0.000 5.053) 5.053 3.583 ( -0.000 0.000 4.779) 4.779 3.640 ( -0.000 0.000 -13.504) 13.504 3.762 ( -0.000 0.000 -2.123) 2.123 3.762 ( -0.000 0.000 -2.123) 2.123 3.981 ( 0.000 0.000 -5.028) 5.028 4.329 ( 0.000 -0.000 5.039) 5.039 4.329 ( 0.000 -0.000 5.039) 5.039 4.460 ( -0.000 0.000 1.851) 1.851 4.559 ( 0.000 0.000 -1.202) 1.202 4.711 ( 0.000 0.000 -4.342) 4.342 4.711 ( 0.000 0.000 -4.342) 4.342 5.795 ( 0.000 0.000 3.922) 3.922 5.829 ( 0.000 -0.000 0.991) 0.991 5.829 ( 0.000 0.000 0.991) 0.991 5.838 ( 0.000 0.000 0.981) 0.981 5.838 ( 0.000 0.000 0.981) 0.981 6.259 ( 0.000 -0.000 9.947) 9.947 6.340 ( -0.000 -0.000 -7.599) 7.599 6.694 ( -0.000 0.000 -1.543) 1.543 7.188 ( -0.000 0.000 -0.679) 0.679 7.188 ( -0.000 0.000 -0.679) 0.679 7.410 ( 0.000 0.000 -6.817) 6.817 7.410 ( 0.000 0.000 -6.817) 6.817 8.115 ( 0.000 0.000 4.447) 4.447 8.115 ( 0.000 -0.000 4.447) 4.447 8.182 ( -0.000 0.000 1.691) 1.691 8.182 ( -0.000 -0.000 1.691) 1.691 9.396 ( 0.000 0.000 1.023) 1.023 9.415 ( 0.000 0.000 0.369) 0.369 10.224 ( 0.000 0.000 2.491) 2.491 10.224 ( -0.000 0.000 2.491) 2.491 10.314 ( -0.000 0.000 0.127) 0.127 10.343 ( 0.000 0.000 -0.696) 0.696 10.491 ( -0.000 0.000 -3.758) 3.758 10.491 ( 0.000 -0.000 -3.758) 3.758 11.212 ( 0.000 0.000 3.027) 3.027 11.212 ( 0.000 0.000 3.027) 3.027 11.457 ( 0.000 -0.000 -2.786) 2.786 11.457 ( 0.000 0.000 -2.786) 2.786 11.510 ( 0.000 0.000 0.829) 0.829 11.654 ( 0.000 0.000 -2.553) 2.553 13.130 ( -0.000 -0.000 1.591) 1.591 13.236 ( 0.000 0.000 -0.932) 0.932 14.388 ( 0.000 -0.000 0.159) 0.159 14.390 ( 0.000 0.000 0.146) 0.146 15.293 ( 0.000 -0.000 1.542) 1.542 15.293 ( 0.000 0.000 1.542) 1.542 15.415 ( 0.000 -0.000 -1.253) 1.253 15.415 ( 0.000 0.000 -1.253) 1.253 21.546 ( -0.000 0.000 1.272) 1.272 21.546 ( 0.000 0.000 1.272) 1.272 21.736 ( 0.000 -0.000 -4.053) 4.053 21.736 ( -0.000 -0.000 -4.053) 4.053 22.229 ( -0.000 0.000 6.288) 6.288 22.229 ( -0.000 0.000 6.288) 6.288 22.622 ( -0.000 0.000 -3.686) 3.686 22.622 ( 0.000 0.000 -3.686) 3.686 23.242 ( -0.000 0.000 0.048) 0.048 23.250 ( 0.000 0.000 -0.129) 0.129 24.551 ( 0.000 0.000 1.049) 1.049 24.752 ( 0.000 0.000 -5.872) 5.872 25.058 ( -0.000 0.000 7.821) 7.821 25.436 ( 0.000 0.000 -3.121) 3.121 25.448 ( 0.000 0.000 0.764) 0.764 25.448 ( 0.000 0.000 0.764) 0.764 25.508 ( 0.000 0.000 -0.615) 0.615 25.508 ( 0.000 -0.000 -0.615) 0.615 ======================= Grid point 74 (14/36) ======================= q-point: ( 0.12 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( 16.509 9.037 7.238) 20.164 0.705 ( 14.341 8.602 15.411) 22.741 0.936 ( 17.752 10.342 18.505) 27.650 1.467 ( -4.849 -2.521 -9.988) 11.385 1.494 ( -2.388 -1.817 -10.694) 11.107 1.948 ( -4.898 -2.553 -2.819) 6.201 1.992 ( -0.864 -1.079 0.616) 1.513 2.019 ( 2.601 2.003 3.329) 4.676 2.276 ( -0.993 -0.697 -5.656) 5.784 2.338 ( 2.624 1.640 -4.581) 5.528 2.687 ( -5.071 -5.660 2.519) 8.006 2.728 ( -5.990 0.816 4.780) 7.707 2.839 ( 2.183 -0.771 -1.478) 2.746 2.923 ( 0.635 1.232 -0.145) 1.394 3.053 ( 4.801 2.318 5.582) 7.719 3.359 ( -12.729 -7.630 -3.638) 15.279 3.461 ( 0.723 1.631 0.824) 1.965 3.548 ( 4.877 -1.345 3.150) 5.959 3.752 ( -3.468 11.639 -2.287) 12.358 3.815 ( 8.362 -5.647 -6.594) 12.054 3.902 ( 3.285 0.854 -6.860) 7.654 4.014 ( 6.273 4.553 -3.502) 8.506 4.317 ( -1.027 0.011 3.754) 3.892 4.400 ( 1.173 0.780 2.296) 2.693 4.468 ( 3.860 1.752 3.427) 5.451 4.506 ( -3.647 -2.232 -1.138) 4.424 4.680 ( -2.546 -1.635 -3.335) 4.503 4.753 ( 2.036 1.402 -2.468) 3.494 5.563 ( -12.396 -7.747 0.302) 14.620 5.632 ( -12.194 -6.436 0.336) 13.792 5.716 ( -7.935 -3.347 4.432) 9.686 5.792 ( -5.013 -3.206 3.436) 6.871 5.848 ( -1.058 -2.192 6.109) 6.576 6.102 ( -13.702 -6.302 12.751) 19.750 6.275 ( 3.524 0.235 4.498) 5.719 6.527 ( 7.873 5.658 -4.329) 10.617 7.220 ( 3.591 0.383 -0.688) 3.677 7.414 ( 7.065 7.762 -3.746) 11.144 7.479 ( 13.032 5.263 -4.943) 14.899 7.763 ( 5.342 2.821 -16.243) 17.330 8.049 ( -4.409 -0.145 5.926) 7.387 8.150 ( 4.318 -1.233 -0.002) 4.491 8.193 ( -0.728 0.804 0.955) 1.445 8.256 ( 3.074 2.116 -0.032) 3.733 9.121 ( -6.762 -3.685 14.145) 16.106 9.417 ( 0.090 -0.110 0.091) 0.169 10.076 ( -7.900 -4.791 0.719) 9.268 10.169 ( -8.790 -5.379 -2.741) 10.664 10.377 ( 3.688 2.797 -4.515) 6.466 10.479 ( -0.835 -0.614 -3.226) 3.388 10.666 ( 11.235 6.475 0.459) 12.975 11.028 ( 16.867 9.513 -19.663) 27.598 11.247 ( 1.981 1.914 2.493) 3.715 11.305 ( 9.309 4.841 -1.929) 10.669 11.459 ( -0.193 0.793 -2.741) 2.860 11.506 ( 1.381 0.130 0.066) 1.388 11.534 ( 5.624 2.812 -3.117) 7.018 11.674 ( 1.743 1.162 -2.809) 3.504 13.028 ( -8.367 -4.825 1.965) 9.856 13.052 ( -10.237 -5.914 6.534) 13.508 14.389 ( 0.206 0.120 0.188) 0.304 14.394 ( 0.401 0.230 0.076) 0.468 15.290 ( -0.352 -0.134 1.724) 1.765 15.398 ( -1.330 -0.813 -0.572) 1.661 15.438 ( 1.867 1.033 -1.246) 2.470 15.714 ( 16.960 9.812 -23.824) 30.847 21.540 ( -0.229 -0.279 1.396) 1.442 21.714 ( 0.801 2.120 -7.201) 7.549 21.742 ( 3.989 -0.448 -6.400) 7.554 21.766 ( 4.953 4.167 -7.702) 10.061 22.169 ( -4.648 -2.536 6.718) 8.554 22.283 ( 4.331 2.233 6.064) 7.780 22.597 ( -1.546 -0.865 -4.687) 5.011 22.674 ( 4.589 2.679 -4.317) 6.846 23.235 ( -0.795 -0.239 0.139) 0.841 23.239 ( -0.745 -0.639 0.131) 0.990 24.346 ( -31.727 -18.205 34.077) 49.992 24.575 ( -2.575 -1.458 5.394) 6.152 24.703 ( -4.238 -2.716 -4.668) 6.865 24.900 ( -10.696 -6.127 3.803) 12.900 25.455 ( 2.224 -0.917 1.241) 2.707 25.518 ( -0.788 3.109 -0.504) 3.246 25.606 ( 6.079 2.232 1.279) 6.601 25.929 ( 6.654 3.825 -8.491) 11.446 ======================= Grid point 75 (15/36) ======================= q-point: ( 0.25 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( 3.589 3.625 20.266) 20.898 0.981 ( 17.238 7.797 -0.273) 18.922 1.351 ( -2.573 -1.955 -2.579) 4.134 1.417 ( 3.463 -0.950 -5.627) 6.675 1.517 ( 16.983 12.522 -3.638) 21.412 1.831 ( -4.116 -1.683 -1.498) 4.692 1.929 ( -4.730 -4.163 3.495) 7.205 2.070 ( -0.256 3.464 3.041) 4.617 2.252 ( 1.549 -1.500 -2.454) 3.267 2.363 ( -1.804 0.473 1.234) 2.236 2.545 ( -1.875 -8.420 -1.616) 8.777 2.625 ( -6.808 3.823 -0.024) 7.808 2.874 ( -4.792 -2.383 -7.283) 9.038 2.929 ( 0.538 2.995 -0.782) 3.142 3.012 ( -1.584 -9.392 2.746) 9.913 3.196 ( -0.625 4.279 6.089) 7.468 3.539 ( 3.902 -1.153 0.715) 4.131 3.610 ( 4.082 2.692 -0.366) 4.904 3.824 ( 0.047 7.161 -2.580) 7.612 3.855 ( 2.193 -0.794 -1.417) 2.729 3.943 ( 1.848 -2.977 -1.850) 3.962 4.165 ( 3.302 2.397 -4.814) 6.310 4.274 ( -3.960 -1.066 -0.260) 4.109 4.369 ( -2.115 1.584 4.624) 5.326 4.390 ( -3.712 -3.728 -1.791) 5.558 4.570 ( -1.628 -2.437 -0.417) 2.960 4.668 ( 6.912 1.912 2.348) 7.546 4.789 ( 0.386 1.784 1.234) 2.203 5.267 ( -10.411 -7.164 1.358) 12.710 5.363 ( -10.489 -4.411 -0.823) 11.408 5.569 ( -5.942 -1.627 1.506) 6.342 5.663 ( -3.251 -2.596 0.478) 4.188 5.788 ( -1.895 -3.735 5.029) 6.545 5.944 ( -3.642 -0.813 5.864) 6.951 6.361 ( 4.894 -0.069 2.346) 5.428 6.669 ( 0.958 5.073 -3.978) 6.518 7.321 ( 6.839 -0.850 -1.681) 7.094 7.537 ( 4.320 4.769 -8.500) 10.661 7.789 ( -0.606 -0.604 -2.731) 2.862 7.847 ( 6.886 6.713 -2.683) 9.984 8.048 ( 6.031 4.277 5.526) 9.230 8.169 ( 0.786 -1.131 1.370) 1.943 8.227 ( 3.977 1.976 -3.667) 5.759 8.317 ( 2.761 0.883 -1.223) 3.147 9.036 ( -2.598 -0.160 10.238) 10.564 9.401 ( -1.244 -1.669 -1.316) 2.463 9.872 ( -7.124 -7.141 1.756) 10.239 9.941 ( -10.399 -4.056 -0.712) 11.185 10.439 ( 0.171 2.910 -5.034) 5.817 10.464 ( 0.934 -1.660 -2.758) 3.352 10.943 ( 10.102 6.402 2.212) 12.163 11.208 ( 4.656 3.069 -3.664) 6.672 11.288 ( 0.867 0.061 2.538) 2.683 11.448 ( 0.712 1.611 -0.703) 1.897 11.505 ( 2.882 0.384 -1.812) 3.426 11.522 ( 3.255 3.661 -0.020) 4.898 11.692 ( 6.469 -0.794 -4.946) 8.182 11.753 ( 3.706 4.672 -3.442) 6.885 12.757 ( -13.240 -7.560 2.574) 15.462 12.802 ( -10.650 -6.193 4.275) 13.040 14.406 ( 1.218 0.749 0.175) 1.441 14.410 ( 0.981 0.513 0.035) 1.108 15.272 ( -1.436 -0.423 2.266) 2.716 15.354 ( -2.152 -1.319 0.717) 2.624 15.498 ( 3.181 1.410 -1.134) 3.659 15.926 ( 2.930 1.797 -16.575) 16.928 21.544 ( 1.023 -0.094 1.516) 1.831 21.695 ( -1.728 0.175 -5.190) 5.473 21.784 ( 1.955 0.121 -4.605) 5.004 21.888 ( 2.223 2.233 -9.445) 9.956 22.039 ( -5.770 -2.730 7.700) 10.002 22.408 ( 6.389 1.681 5.454) 8.567 22.569 ( -0.654 0.396 -6.681) 6.724 22.833 ( 7.600 4.739 -7.112) 11.437 23.201 ( -2.313 -0.386 0.856) 2.497 23.215 ( -0.932 -1.358 0.566) 1.741 23.814 ( -14.332 -8.209 27.097) 31.734 24.470 ( -13.399 -7.545 -2.993) 15.666 24.561 ( -1.336 -2.110 2.330) 3.415 24.694 ( -5.165 -2.679 0.312) 5.827 25.500 ( 4.018 -2.089 0.763) 4.592 25.541 ( -1.422 5.084 -0.305) 5.288 25.718 ( 3.769 1.343 2.306) 4.618 26.004 ( 1.321 0.630 -4.159) 4.409 ======================= Grid point 76 (16/36) ======================= q-point: ( 0.38 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( 3.111 3.910 13.350) 14.255 1.300 ( 9.148 2.160 -3.863) 10.163 1.345 ( 2.892 -1.418 -0.313) 3.236 1.456 ( 5.428 0.945 4.076) 6.853 1.643 ( -11.482 -1.848 4.368) 12.423 1.783 ( -2.855 -3.916 4.409) 6.552 1.938 ( 8.855 5.993 -4.722) 11.689 2.074 ( -2.603 3.512 -0.408) 4.390 2.267 ( -4.317 -3.258 3.304) 6.338 2.420 ( 7.031 6.019 -1.543) 9.383 2.450 ( 3.779 -8.762 -5.343) 10.936 2.575 ( -5.310 5.713 -0.455) 7.813 2.667 ( -4.305 -3.534 -1.686) 5.819 2.921 ( -0.752 -2.932 -4.833) 5.703 3.054 ( 3.700 2.337 2.081) 4.846 3.218 ( -2.630 2.609 5.381) 6.532 3.572 ( 2.658 -3.019 2.974) 5.003 3.757 ( 3.471 1.337 -2.748) 4.625 3.786 ( 1.032 -4.819 -0.317) 4.938 3.897 ( -3.422 1.086 0.644) 3.647 3.934 ( -0.451 5.435 -1.975) 5.800 4.153 ( -2.298 -1.399 -2.416) 3.616 4.220 ( -0.810 -0.190 -1.319) 1.559 4.329 ( -0.188 -2.111 -2.539) 3.307 4.358 ( -1.549 0.767 5.063) 5.350 4.515 ( -0.524 -1.172 0.655) 1.441 4.761 ( 0.954 -0.297 3.375) 3.520 4.854 ( 3.911 2.535 0.249) 4.667 5.064 ( -5.624 -3.422 1.525) 6.757 5.183 ( -5.321 -2.429 -1.319) 5.996 5.469 ( -3.423 -0.146 0.755) 3.509 5.621 ( -0.267 -1.104 -4.598) 4.736 5.719 ( -1.445 -2.773 4.888) 5.803 5.898 ( -1.450 -0.040 4.157) 4.403 6.433 ( 3.340 -0.820 1.441) 3.728 6.693 ( -2.010 3.124 -2.654) 4.565 7.411 ( 3.601 -0.725 -2.618) 4.511 7.649 ( 3.836 0.565 -6.683) 7.727 7.772 ( -1.935 2.373 -0.700) 3.141 7.894 ( -0.668 2.727 4.226) 5.073 8.060 ( -2.141 -3.939 -1.153) 4.630 8.356 ( 6.052 3.616 -0.194) 7.053 8.380 ( 5.715 1.639 -3.689) 6.997 8.407 ( 9.772 6.292 0.131) 11.623 8.989 ( -2.890 0.366 5.827) 6.515 9.334 ( -2.670 -3.550 -4.360) 6.224 9.695 ( -3.161 -7.709 3.937) 9.216 9.727 ( -9.871 -0.325 3.585) 10.507 10.465 ( -0.488 3.315 -5.389) 6.345 10.479 ( 2.475 -2.087 -2.792) 4.275 11.133 ( 5.154 3.369 4.454) 7.600 11.237 ( -5.142 4.305 1.123) 6.800 11.350 ( 7.134 -3.497 -1.000) 8.007 11.463 ( 1.606 0.381 1.895) 2.513 11.548 ( 0.784 3.147 -0.033) 3.243 11.662 ( 4.829 3.095 -2.397) 6.216 11.760 ( 2.873 -1.627 -3.400) 4.739 11.872 ( 4.446 3.803 -3.185) 6.662 12.443 ( -11.355 -6.515 3.751) 13.618 12.551 ( -9.664 -5.513 1.633) 11.245 14.436 ( 0.960 0.670 0.100) 1.175 14.442 ( 1.509 0.740 0.011) 1.680 15.233 ( -1.852 -0.552 3.427) 3.934 15.304 ( -1.706 -1.038 1.312) 2.390 15.571 ( 3.007 1.051 -1.236) 3.417 15.940 ( -0.878 -0.252 -9.875) 9.917 21.575 ( 2.231 0.094 0.862) 2.393 21.662 ( -2.008 -0.024 -4.087) 4.554 21.815 ( 1.168 0.287 -4.521) 4.679 21.919 ( -1.258 0.603 1.589) 2.115 21.938 ( -1.428 -0.889 1.233) 2.086 22.480 ( 0.768 -1.034 -5.532) 5.681 22.637 ( 5.768 3.594 3.047) 7.448 22.995 ( 3.777 3.248 -5.463) 7.394 23.149 ( -3.027 0.029 1.512) 3.384 23.188 ( 0.548 -1.440 -0.216) 1.555 23.577 ( -5.740 -3.642 15.251) 16.697 24.131 ( -12.488 -7.298 -3.706) 14.931 24.525 ( -0.179 -2.397 3.042) 3.877 24.612 ( -2.894 -0.239 0.549) 2.955 25.543 ( 2.784 -1.873 0.241) 3.364 25.569 ( -0.895 4.090 -0.361) 4.202 25.769 ( 1.094 0.339 2.431) 2.687 26.019 ( 0.315 -0.030 -3.152) 3.168 ======================= Grid point 77 (17/36) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( 0.000 0.000 9.415) 9.415 1.275 ( 0.000 0.000 -0.515) 0.515 1.397 ( 0.000 -0.000 6.211) 6.211 1.511 ( 0.000 0.000 -5.597) 5.597 1.565 ( 0.000 0.000 7.984) 7.984 1.720 ( 0.000 0.000 9.289) 9.289 2.060 ( 0.000 0.000 -7.093) 7.093 2.076 ( -0.000 0.000 -2.615) 2.615 2.181 ( 0.000 0.000 5.005) 5.005 2.369 ( 0.000 -0.000 -5.489) 5.489 2.528 ( -0.000 0.000 2.732) 2.732 2.533 ( 0.000 -0.000 -0.286) 0.286 2.793 ( 0.000 0.000 -6.064) 6.064 2.852 ( 0.000 0.000 -6.779) 6.779 3.133 ( 0.000 0.000 4.714) 4.714 3.149 ( -0.000 -0.000 3.178) 3.178 3.547 ( 0.000 0.000 3.337) 3.337 3.717 ( 0.000 0.000 5.903) 5.903 3.861 ( -0.000 0.000 -2.255) 2.255 3.895 ( 0.000 -0.000 -0.390) 0.390 3.934 ( 0.000 0.000 -6.029) 6.029 4.122 ( 0.000 0.000 -2.759) 2.759 4.214 ( 0.000 0.000 -0.651) 0.651 4.318 ( 0.000 0.000 -2.722) 2.722 4.341 ( 0.000 -0.000 6.217) 6.217 4.511 ( 0.000 0.000 1.148) 1.148 4.763 ( 0.000 0.000 3.287) 3.287 4.904 ( 0.000 0.000 -0.679) 0.679 4.997 ( 0.000 0.000 1.630) 1.630 5.121 ( 0.000 0.000 -1.645) 1.645 5.441 ( 0.000 0.000 0.615) 0.615 5.614 ( 0.000 0.000 -5.610) 5.610 5.690 ( 0.000 0.000 4.784) 4.784 5.885 ( 0.000 0.000 3.661) 3.661 6.460 ( 0.000 0.000 1.048) 1.048 6.688 ( 0.000 0.000 -2.132) 2.132 7.438 ( 0.000 0.000 -2.620) 2.620 7.682 ( 0.000 0.000 4.710) 4.710 7.768 ( 0.000 0.000 -12.078) 12.078 7.919 ( 0.000 0.000 7.715) 7.715 7.998 ( 0.000 0.000 -3.985) 3.985 8.399 ( 0.000 0.000 -1.378) 1.378 8.518 ( -0.000 -0.000 -1.042) 1.042 8.527 ( 0.000 0.000 -0.229) 0.229 8.956 ( 0.000 0.000 2.763) 2.763 9.278 ( 0.000 0.000 -6.307) 6.307 9.621 ( 0.000 -0.000 6.399) 6.399 9.625 ( -0.000 0.000 5.190) 5.190 10.482 ( 0.000 -0.000 -5.776) 5.776 10.493 ( -0.000 0.000 -2.509) 2.509 11.195 ( 0.000 0.000 1.273) 1.273 11.204 ( 0.000 0.000 7.319) 7.319 11.387 ( 0.000 0.000 -3.004) 3.004 11.536 ( -0.000 0.000 2.187) 2.187 11.549 ( 0.000 0.000 0.155) 0.155 11.722 ( 0.000 0.000 -2.875) 2.875 11.772 ( 0.000 0.000 -2.004) 2.004 11.954 ( 0.000 0.000 -5.455) 5.455 12.295 ( 0.000 0.000 4.993) 4.993 12.405 ( 0.000 0.000 1.273) 1.273 14.450 ( 0.000 0.000 0.132) 0.132 14.462 ( 0.000 0.000 -0.119) 0.119 15.210 ( 0.000 0.000 4.180) 4.180 15.281 ( 0.000 0.000 1.344) 1.344 15.608 ( 0.000 0.000 -1.467) 1.467 15.925 ( 0.000 0.000 -7.609) 7.609 21.617 ( 0.000 0.000 -2.814) 2.814 21.623 ( 0.000 0.000 0.458) 0.458 21.828 ( 0.000 0.000 -4.369) 4.369 21.893 ( 0.000 0.000 7.758) 7.758 21.939 ( 0.000 0.000 -4.348) 4.348 22.475 ( 0.000 0.000 -8.686) 8.686 22.739 ( 0.000 0.000 6.466) 6.466 23.014 ( 0.000 0.000 0.057) 0.057 23.121 ( 0.000 0.000 2.094) 2.094 23.205 ( 0.000 0.000 -4.595) 4.595 23.514 ( 0.000 0.000 9.696) 9.696 23.958 ( 0.000 0.000 -3.956) 3.956 24.511 ( 0.000 0.000 3.396) 3.396 24.582 ( -0.000 0.000 0.819) 0.819 25.558 ( 0.000 -0.000 0.092) 0.092 25.585 ( 0.000 0.000 -0.511) 0.511 25.778 ( 0.000 0.000 2.477) 2.477 26.021 ( 0.000 0.000 -3.001) 3.001 ======================= Grid point 83 (18/36) ======================= q-point: ( 0.12 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( 5.339 8.143 11.609) 15.152 0.872 ( 6.613 13.584 12.480) 19.596 1.322 ( 10.117 16.493 -3.967) 19.751 1.412 ( -2.325 0.822 -5.785) 6.288 1.441 ( 2.094 0.668 -4.351) 4.875 1.861 ( -2.411 -5.373 -2.856) 6.545 1.939 ( -2.579 -2.852 3.822) 5.421 2.064 ( 2.142 -0.036 2.600) 3.368 2.247 ( -2.412 -2.070 -1.945) 3.726 2.372 ( 1.236 1.041 -1.706) 2.350 2.552 ( -6.684 -6.747 1.181) 9.570 2.719 ( 4.942 -1.098 0.612) 5.099 2.838 ( -2.825 1.396 -4.019) 5.107 2.912 ( -0.019 -4.370 -2.852) 5.218 3.087 ( -7.641 -0.596 3.336) 8.359 3.188 ( 3.019 -4.062 2.154) 5.500 3.501 ( 1.329 5.020 1.327) 5.360 3.634 ( -3.273 4.684 3.413) 6.655 3.703 ( 7.337 -3.090 -2.317) 8.291 3.879 ( 0.752 1.086 -2.782) 3.079 4.014 ( -0.633 7.825 -6.482) 10.181 4.096 ( 4.065 2.853 -3.501) 6.076 4.305 ( 0.251 -1.673 1.203) 2.076 4.354 ( -1.744 -5.109 2.017) 5.763 4.432 ( -2.299 -3.709 -0.162) 4.367 4.594 ( 2.279 8.911 2.999) 9.674 4.613 ( -2.284 -4.027 -1.543) 4.880 4.780 ( 1.135 0.120 0.421) 1.216 5.341 ( -7.978 -11.765 0.819) 14.239 5.430 ( -4.315 -10.325 -0.377) 11.197 5.626 ( -0.677 -6.217 1.824) 6.514 5.674 ( -4.969 -4.567 2.123) 7.075 5.806 ( -3.316 -2.278 5.831) 7.084 5.955 ( -1.971 -5.590 5.344) 7.980 6.299 ( -0.279 2.739 4.376) 5.170 6.726 ( 8.564 8.978 -5.275) 13.482 7.269 ( -1.576 5.615 -0.895) 5.901 7.489 ( 3.601 1.382 -8.054) 8.930 7.778 ( 9.154 13.775 -3.883) 16.988 7.808 ( 1.548 4.226 -5.417) 7.043 7.997 ( 0.149 -4.105 6.777) 7.925 8.151 ( -0.778 2.272 1.854) 3.034 8.223 ( 1.066 2.400 -2.875) 3.894 8.319 ( 1.579 3.215 -1.720) 3.974 9.042 ( -1.179 -3.728 11.753) 12.386 9.412 ( -0.925 -0.472 -1.060) 1.484 9.948 ( -7.546 -7.864 0.549) 10.913 9.994 ( -3.458 -9.445 -1.138) 10.122 10.403 ( 1.186 0.301 -4.882) 5.033 10.504 ( 1.299 2.813 -1.829) 3.598 10.865 ( 6.376 10.424 1.438) 12.304 11.098 ( -0.200 0.091 -4.282) 4.287 11.357 ( 3.920 4.948 2.519) 6.797 11.431 ( 1.398 6.621 -3.128) 7.455 11.461 ( 1.726 -1.508 -0.829) 2.437 11.531 ( 1.990 1.367 0.252) 2.427 11.637 ( 0.390 7.069 -6.917) 9.898 11.734 ( 3.719 4.241 -3.436) 6.605 12.842 ( -7.243 -12.683 2.299) 14.785 12.867 ( -6.112 -10.490 5.317) 13.254 14.399 ( 0.541 0.912 0.200) 1.079 14.405 ( 0.513 0.922 0.029) 1.055 15.281 ( -0.201 -0.900 2.002) 2.204 15.362 ( -1.510 -2.443 0.551) 2.924 15.484 ( 1.607 3.281 -1.250) 3.861 15.899 ( 3.118 5.278 -19.133) 20.091 21.529 ( -0.596 -0.261 1.619) 1.745 21.706 ( 0.156 -1.533 -4.592) 4.844 21.781 ( 0.327 2.564 -4.310) 5.026 21.863 ( 2.660 3.051 -11.652) 12.335 22.072 ( -3.111 -6.244 7.407) 10.175 22.381 ( 2.848 7.445 5.797) 9.857 22.574 ( -0.289 -1.317 -6.806) 6.939 22.784 ( 4.508 7.431 -6.363) 10.772 23.209 ( -0.845 -2.172 0.718) 2.439 23.228 ( -0.620 -0.520 0.312) 0.867 23.920 ( -9.943 -17.439 30.906) 36.853 24.547 ( -1.292 -3.999 1.024) 4.325 24.569 ( -7.264 -9.497 -1.933) 12.112 24.731 ( -3.955 -7.010 0.404) 8.058 25.448 ( -0.126 1.622 1.721) 2.368 25.590 ( 3.987 1.505 -1.310) 4.459 25.683 ( 1.218 4.796 2.491) 5.540 25.988 ( 0.691 1.366 -4.707) 4.950 ======================= Grid point 84 (19/36) ======================= q-point: ( 0.25 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( 2.176 -2.500 17.246) 17.562 1.166 ( 8.945 9.420 -3.228) 13.385 1.319 ( -2.203 0.694 -0.144) 2.314 1.404 ( 2.156 1.161 1.288) 2.766 1.763 ( -2.901 -5.203 0.544) 5.982 1.817 ( -2.940 -1.068 1.764) 3.591 1.829 ( 8.618 8.662 -2.466) 12.466 2.115 ( 0.877 0.528 2.671) 2.861 2.192 ( 3.954 -3.304 0.870) 5.226 2.340 ( -4.131 -5.899 -2.963) 7.787 2.434 ( 0.204 0.458 1.401) 1.488 2.687 ( -5.919 -9.695 -5.520) 12.629 2.748 ( -4.997 5.676 0.135) 7.564 2.925 ( 3.185 0.464 -3.090) 4.462 3.014 ( 0.681 3.742 -0.637) 3.857 3.262 ( 2.157 1.023 2.802) 3.681 3.538 ( -1.405 2.626 4.410) 5.322 3.694 ( 4.195 -0.237 -0.534) 4.235 3.742 ( 0.696 0.710 2.202) 2.416 3.942 ( 1.982 4.402 0.141) 4.829 4.037 ( -3.742 5.375 -2.874) 7.152 4.162 ( 0.836 -1.904 -3.430) 4.011 4.223 ( -0.030 -7.523 -0.697) 7.556 4.290 ( -3.084 -1.342 -2.746) 4.341 4.396 ( -0.293 -0.429 2.847) 2.894 4.512 ( -2.166 -2.217 -0.844) 3.212 4.710 ( 2.292 0.973 3.606) 4.383 4.802 ( 2.436 -0.692 1.067) 2.748 5.118 ( -5.571 -5.748 1.292) 8.109 5.265 ( -5.150 -4.314 -1.334) 6.850 5.544 ( -3.770 -3.477 -1.177) 5.262 5.586 ( -0.163 -1.266 -2.575) 2.874 5.726 ( -2.609 -1.700 5.700) 6.495 5.888 ( 0.124 -4.310 3.019) 5.264 6.341 ( 2.178 0.742 5.371) 5.843 6.909 ( -2.527 13.288 -6.455) 14.988 7.315 ( 3.366 1.159 -0.533) 3.599 7.564 ( 4.429 -1.235 -9.415) 10.478 7.805 ( 0.088 0.395 2.012) 2.052 7.941 ( -2.031 -2.556 6.891) 7.625 8.035 ( 2.477 1.340 -3.762) 4.699 8.258 ( 7.997 9.004 1.100) 12.093 8.342 ( 1.694 2.669 -2.848) 4.255 8.371 ( 4.951 8.767 -3.031) 10.515 8.983 ( -0.651 -5.659 8.871) 10.543 9.365 ( -3.114 -1.392 -4.629) 5.750 9.700 ( -7.428 -9.174 1.712) 11.928 9.846 ( -5.521 -4.800 2.769) 7.823 10.434 ( 1.286 1.517 -4.463) 4.886 10.568 ( -0.869 7.641 -2.033) 7.955 11.053 ( 6.064 3.099 1.111) 6.900 11.141 ( 7.669 -3.921 0.616) 8.635 11.384 ( -5.251 2.930 1.544) 6.209 11.448 ( -0.386 -2.094 1.028) 2.365 11.536 ( 4.100 3.149 2.592) 5.783 11.629 ( 4.215 4.586 -2.300) 6.640 11.714 ( 1.952 4.832 -6.733) 8.514 11.845 ( 3.348 3.676 -2.629) 5.624 12.541 ( -10.004 -12.506 3.422) 16.376 12.634 ( -7.782 -9.238 2.246) 12.286 14.423 ( 0.934 0.842 0.214) 1.275 14.435 ( 1.123 1.855 -0.026) 2.169 15.259 ( -1.333 -0.994 2.424) 2.940 15.303 ( -1.270 -3.236 1.912) 3.968 15.557 ( 1.925 4.267 -1.333) 4.867 15.942 ( -0.033 -0.560 -11.760) 11.774 21.530 ( 1.352 -0.422 1.834) 2.317 21.683 ( -0.911 -1.429 -4.153) 4.486 21.816 ( 0.411 2.352 -4.717) 5.287 21.911 ( 1.534 -0.241 -6.895) 7.067 21.952 ( -2.954 -5.083 8.226) 10.111 22.495 ( -0.342 5.019 -2.591) 5.659 22.600 ( 4.197 4.107 -0.503) 5.894 22.963 ( 5.683 7.022 -7.172) 11.534 23.166 ( -0.696 -2.430 1.438) 2.908 23.205 ( -1.905 0.057 0.405) 1.949 23.644 ( -7.015 -7.198 19.670) 22.090 24.246 ( -11.354 -13.051 -2.891) 17.539 24.480 ( -1.576 -5.181 2.678) 6.042 24.641 ( -1.579 -2.499 -0.678) 3.032 25.493 ( 2.296 1.768 1.851) 3.439 25.651 ( -0.522 4.460 -1.757) 4.822 25.742 ( 1.701 0.722 2.640) 3.222 25.994 ( 0.581 -1.569 -3.128) 3.548 ======================= Grid point 85 (20/36) ======================= q-point: ( 0.38 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( 6.523 -9.589 13.000) 17.421 1.294 ( 0.165 2.642 -1.522) 3.053 1.412 ( 6.081 2.672 -2.613) 7.137 1.479 ( 0.073 3.642 4.438) 5.741 1.616 ( -3.879 0.911 7.986) 8.925 1.717 ( -1.528 -4.232 5.975) 7.480 1.993 ( 1.950 -2.008 -4.108) 4.971 2.109 ( -1.565 0.537 -2.582) 3.067 2.164 ( -1.007 -6.841 1.501) 7.075 2.286 ( 2.881 -5.249 -1.261) 6.119 2.426 ( 2.191 -4.012 1.805) 4.915 2.678 ( 3.374 4.818 -3.267) 6.728 2.739 ( -1.380 6.850 -2.315) 7.361 2.925 ( -3.152 2.523 -4.591) 6.113 3.118 ( 3.587 2.764 -0.036) 4.529 3.219 ( -6.206 -1.825 1.763) 6.704 3.548 ( 0.562 2.997 4.943) 5.808 3.679 ( 0.981 -1.852 2.937) 3.608 3.832 ( 1.645 2.582 4.318) 5.293 3.952 ( -3.850 0.878 -4.581) 6.048 4.053 ( -2.446 7.474 -2.538) 8.263 4.129 ( -0.639 -0.401 -1.926) 2.068 4.166 ( 0.966 -5.862 -1.382) 6.100 4.270 ( 2.428 -2.045 -2.572) 4.085 4.340 ( -2.088 -2.083 3.915) 4.902 4.510 ( 0.484 0.238 -0.708) 0.890 4.718 ( 1.706 -3.850 3.312) 5.357 4.840 ( 3.774 -4.088 0.122) 5.566 5.019 ( -2.540 -0.024 1.221) 2.818 5.168 ( -3.170 0.493 -1.811) 3.684 5.470 ( -1.872 -0.888 -2.398) 3.169 5.584 ( 0.853 -0.847 -3.169) 3.389 5.691 ( -0.508 0.265 4.122) 4.162 5.861 ( 1.312 -3.659 2.459) 4.599 6.380 ( 1.939 -0.736 5.566) 5.940 6.931 ( -9.986 15.044 -5.119) 18.769 7.393 ( 3.974 -0.741 -2.163) 4.585 7.626 ( 4.577 -2.012 -5.559) 7.477 7.783 ( -2.192 -2.205 -0.348) 3.129 7.889 ( 0.438 -4.179 7.687) 8.761 8.052 ( -2.055 4.929 -3.542) 6.408 8.359 ( 2.415 -1.405 -1.983) 3.426 8.511 ( 5.841 9.565 0.299) 11.211 8.560 ( 1.756 6.513 -2.146) 7.078 8.894 ( -0.100 -8.732 5.201) 10.165 9.294 ( -1.810 -1.121 -7.907) 8.189 9.529 ( -1.125 -7.313 4.286) 8.551 9.722 ( -3.960 -0.633 6.300) 7.468 10.474 ( -0.160 3.184 -4.123) 5.211 10.618 ( -3.940 9.845 -2.357) 10.863 11.145 ( 2.222 -1.682 1.608) 3.218 11.243 ( 3.493 -2.195 3.390) 5.340 11.319 ( 1.070 -2.047 -0.371) 2.340 11.413 ( 1.980 -4.157 1.705) 4.910 11.611 ( 0.437 1.854 1.556) 2.460 11.730 ( 1.788 3.431 -2.913) 4.843 11.787 ( -0.108 3.625 -3.871) 5.304 11.938 ( 2.811 2.352 -4.853) 6.082 12.293 ( -3.722 -6.747 5.217) 9.305 12.423 ( -5.059 -6.304 1.095) 8.157 14.444 ( 0.523 0.332 0.315) 0.695 14.471 ( 0.333 1.661 -0.245) 1.712 15.218 ( -1.348 -0.915 3.719) 4.060 15.264 ( 0.324 -2.395 1.904) 3.077 15.630 ( 0.438 4.511 -1.786) 4.871 15.918 ( -0.380 -2.052 -7.715) 7.992 21.565 ( 2.690 -0.340 0.936) 2.869 21.645 ( -1.362 -1.820 -1.825) 2.915 21.838 ( -0.187 1.427 -4.559) 4.781 21.877 ( -0.450 -3.160 7.725) 8.358 21.925 ( 0.885 -1.010 -4.548) 4.742 22.499 ( -1.191 1.534 -9.987) 10.174 22.763 ( 3.058 9.064 5.829) 11.202 23.050 ( -1.780 0.948 0.282) 2.036 23.144 ( -3.434 -0.324 1.136) 3.631 23.191 ( 2.876 1.865 -3.708) 5.050 23.521 ( -1.462 -1.196 10.570) 10.737 23.958 ( -5.302 -8.949 -3.227) 10.891 24.424 ( 2.419 -5.933 3.689) 7.393 24.600 ( -0.741 -1.398 -0.620) 1.700 25.543 ( 0.604 1.916 1.451) 2.478 25.670 ( -2.852 5.227 -1.440) 6.126 25.759 ( 0.953 -1.478 2.384) 2.963 25.989 ( 1.551 -2.815 -2.804) 4.266 ======================= Grid point 86 (21/36) ======================= q-point: (-0.50 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 3.250 -10.175 9.724) 14.445 1.347 ( 0.368 -0.979 -3.034) 3.209 1.428 ( -3.934 4.253 3.447) 6.741 1.490 ( 4.408 1.527 2.637) 5.359 1.566 ( -6.086 -4.528 4.776) 8.964 1.786 ( 4.891 7.683 6.434) 11.151 1.953 ( 2.085 -6.242 0.059) 6.581 2.018 ( -5.134 -4.691 -2.785) 7.492 2.158 ( 5.525 -0.497 1.899) 5.863 2.349 ( 8.057 -6.338 -1.797) 10.407 2.472 ( 3.162 3.259 -2.313) 5.096 2.647 ( -8.817 -9.684 -4.325) 13.792 2.713 ( -5.889 9.997 -2.022) 11.778 2.945 ( 0.818 3.536 -2.820) 4.596 3.118 ( -3.723 2.284 2.140) 4.864 3.164 ( 0.723 -1.157 3.038) 3.330 3.641 ( -0.488 3.357 3.254) 4.701 3.736 ( 8.023 5.390 3.190) 10.179 3.810 ( -3.057 -0.955 0.481) 3.238 3.878 ( -3.463 -5.302 -3.409) 7.192 4.010 ( -7.357 5.753 -3.011) 9.813 4.134 ( 1.260 0.214 -2.469) 2.780 4.175 ( 2.806 -2.454 0.522) 3.765 4.303 ( 2.205 -0.872 -2.159) 3.207 4.329 ( 1.556 -0.150 4.350) 4.622 4.511 ( 0.438 -0.210 0.561) 0.742 4.718 ( 2.971 -3.649 3.009) 5.585 4.845 ( 1.595 -4.950 -0.681) 5.245 5.019 ( 1.314 2.398 1.104) 2.949 5.163 ( 0.753 2.620 -1.517) 3.120 5.450 ( -0.040 0.500 -2.430) 2.482 5.601 ( 1.558 -0.061 -3.143) 3.509 5.702 ( 1.299 0.203 3.518) 3.756 5.856 ( 1.953 -2.750 2.665) 4.299 6.392 ( 0.869 -2.021 5.397) 5.828 6.893 ( -10.513 13.846 -3.955) 17.829 7.432 ( 0.956 -0.206 -3.562) 3.693 7.674 ( 0.026 -8.535 -10.611) 13.618 7.704 ( 0.814 2.061 4.740) 5.232 7.866 ( 0.677 -2.052 7.252) 7.567 8.077 ( -0.712 3.891 -3.038) 4.988 8.377 ( 0.582 -1.387 -2.329) 2.772 8.508 ( -9.683 -0.308 -1.315) 9.776 8.559 ( -8.031 1.195 -1.523) 8.261 8.870 ( 6.114 -4.758 6.445) 10.078 9.318 ( 3.553 1.235 -6.798) 7.769 9.540 ( 8.049 -2.087 3.740) 9.117 9.712 ( 1.659 2.856 6.000) 6.850 10.475 ( -2.974 2.159 -4.165) 5.554 10.621 ( -6.336 8.289 -1.492) 10.539 11.121 ( 0.933 -5.099 0.887) 5.259 11.185 ( -4.090 -3.280 4.002) 6.596 11.357 ( 4.148 -2.133 -2.453) 5.270 11.469 ( 5.296 -3.545 0.617) 6.403 11.573 ( -5.503 0.973 2.653) 6.186 11.727 ( -4.091 0.074 -2.844) 4.983 11.817 ( -0.350 3.441 -1.710) 3.858 11.928 ( -4.471 -2.217 -5.563) 7.473 12.295 ( 7.509 -0.119 5.168) 9.116 12.420 ( 8.030 1.153 1.095) 8.186 14.444 ( -0.584 -0.286 0.325) 0.728 14.471 ( -1.557 0.552 -0.271) 1.674 15.211 ( 1.025 0.262 3.879) 4.021 15.266 ( 1.986 -1.200 1.777) 2.923 15.640 ( -3.607 2.265 -1.968) 4.692 15.913 ( 1.787 -0.937 -7.576) 7.840 21.581 ( -0.518 -2.742 -0.397) 2.819 21.631 ( 1.839 0.594 -0.128) 1.937 21.841 ( -0.891 1.117 -4.431) 4.656 21.868 ( 2.131 -1.592 7.151) 7.630 21.922 ( 0.311 -1.385 -4.261) 4.492 22.506 ( 0.132 1.944 -10.345) 10.527 22.772 ( -9.614 2.352 5.363) 11.257 23.037 ( -1.146 2.455 -0.465) 2.749 23.104 ( 0.913 -1.080 2.142) 2.567 23.224 ( -1.420 1.003 -3.386) 3.806 23.527 ( 2.088 0.962 10.597) 10.844 23.960 ( 10.481 0.140 -2.999) 10.902 24.443 ( 5.412 -4.682 3.320) 7.889 24.591 ( 0.791 -0.043 -0.418) 0.896 25.545 ( -1.598 0.196 1.178) 1.995 25.655 ( -4.373 4.580 -1.173) 6.440 25.761 ( 1.047 -1.337 2.323) 2.877 25.992 ( 1.829 -2.496 -2.783) 4.162 ======================= Grid point 87 (22/36) ======================= q-point: (-0.38 0.12 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( 0.887 -1.433 14.140) 14.241 1.211 ( -12.932 -5.107 -3.107) 14.247 1.374 ( -3.619 -0.347 -0.609) 3.687 1.408 ( 0.556 -2.758 2.532) 3.785 1.684 ( 3.636 3.535 -1.978) 5.443 1.833 ( -11.248 -2.422 -2.926) 11.872 1.871 ( 3.592 -0.736 4.533) 5.830 2.014 ( 3.193 2.999 3.769) 5.779 2.226 ( 2.975 -5.430 2.270) 6.594 2.374 ( -1.912 1.463 -1.981) 3.118 2.454 ( 4.645 -4.843 -0.162) 6.712 2.645 ( 6.234 6.178 -9.247) 12.749 2.739 ( 1.321 4.927 -1.020) 5.202 2.928 ( -1.885 -3.777 0.246) 4.228 3.091 ( -1.276 -0.426 2.923) 3.218 3.166 ( -1.095 3.146 1.826) 3.799 3.623 ( -1.859 2.402 1.868) 3.565 3.660 ( -6.207 -6.290 -1.160) 8.912 3.778 ( -2.740 -4.583 1.358) 5.510 3.932 ( -5.241 2.224 -0.877) 5.761 3.998 ( 5.091 9.354 -2.499) 10.939 4.158 ( 0.722 -1.979 -3.098) 3.746 4.200 ( 4.308 -1.406 0.658) 4.579 4.322 ( 0.120 -0.447 0.691) 0.832 4.363 ( 2.534 0.952 1.238) 2.976 4.540 ( 2.918 0.047 0.104) 2.921 4.748 ( 2.078 -2.918 2.400) 4.312 4.774 ( -4.577 -1.541 0.768) 4.891 5.125 ( 8.317 1.671 1.243) 8.574 5.250 ( 5.760 2.912 -0.838) 6.509 5.497 ( 3.910 2.535 -1.389) 4.863 5.628 ( 1.631 -0.527 -3.018) 3.471 5.746 ( 3.751 -0.518 5.375) 6.575 5.879 ( 3.218 -1.492 3.515) 4.994 6.363 ( -1.133 -3.176 4.896) 5.945 6.842 ( -9.893 10.996 -4.283) 15.399 7.406 ( -3.260 -3.311 -3.360) 5.734 7.543 ( -2.539 -5.832 -8.724) 10.797 7.779 ( 2.319 2.257 1.653) 3.633 7.876 ( 0.474 2.278 5.341) 5.826 8.079 ( -1.277 -2.714 -2.020) 3.616 8.273 ( -12.254 -3.358 1.471) 12.790 8.329 ( -7.083 0.745 -3.661) 8.008 8.390 ( -5.604 -0.633 -3.272) 6.521 8.956 ( 5.596 -0.738 9.559) 11.101 9.387 ( 2.210 0.594 -3.589) 4.256 9.735 ( 13.080 -0.376 0.839) 13.113 9.825 ( 5.924 4.045 2.997) 7.774 10.428 ( -2.672 0.183 -4.689) 5.400 10.570 ( -6.028 4.139 -0.871) 7.364 11.047 ( -6.332 -2.557 1.675) 7.031 11.107 ( 2.307 -6.147 -0.980) 6.639 11.415 ( 2.700 0.693 -1.062) 2.983 11.449 ( -5.890 2.034 1.871) 6.506 11.519 ( -0.179 -1.075 3.175) 3.357 11.611 ( -7.490 -1.181 -3.739) 8.454 11.783 ( -5.373 -4.115 -3.562) 7.648 11.812 ( -4.381 2.057 -3.108) 5.752 12.539 ( 15.798 2.468 3.399) 16.347 12.634 ( 11.994 2.146 2.302) 12.400 14.422 ( -1.211 -0.336 0.233) 1.278 14.436 ( -2.161 -0.109 -0.058) 2.164 15.249 ( 1.817 0.999 2.790) 3.476 15.306 ( 3.234 -0.484 1.565) 3.626 15.567 ( -4.888 -0.072 -1.450) 5.099 15.939 ( 0.668 -0.065 -11.680) 11.700 21.541 ( -0.446 -2.184 1.494) 2.684 21.672 ( 1.504 0.879 -3.855) 4.231 21.826 ( -1.979 0.504 -3.958) 4.453 21.892 ( 0.046 -0.592 -4.637) 4.675 21.948 ( 5.099 0.201 5.758) 7.693 22.538 ( 0.020 2.794 -7.697) 8.189 22.575 ( -9.826 -2.578 3.606) 10.779 22.951 ( -8.264 -0.680 -6.838) 10.748 23.154 ( 3.142 0.498 1.611) 3.566 23.215 ( 0.195 0.645 0.480) 0.827 23.647 ( 9.362 2.254 19.627) 21.862 24.246 ( 16.863 3.225 -2.769) 17.390 24.504 ( 5.072 -2.726 2.414) 6.243 24.631 ( 3.166 0.915 -0.514) 3.335 25.499 ( -2.058 -1.871 1.455) 3.139 25.620 ( -4.272 4.145 -0.965) 6.030 25.752 ( -1.210 -1.136 2.144) 2.712 25.998 ( 0.919 -1.445 -3.090) 3.533 ======================= Grid point 92 (23/36) ======================= q-point: ( 0.25 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.794 ( -4.102 -7.948 13.684) 16.347 1.308 ( 0.070 3.302 -4.482) 5.568 1.431 ( -0.103 8.625 1.674) 8.787 1.463 ( 3.774 4.354 5.586) 8.025 1.611 ( 1.158 -8.578 0.493) 8.670 1.771 ( -6.432 1.952 6.257) 9.184 1.945 ( 1.427 -1.776 0.450) 2.322 2.072 ( 7.414 -5.337 1.341) 9.233 2.156 ( -0.201 -1.142 0.969) 1.511 2.199 ( -9.691 -5.723 -0.987) 11.297 2.457 ( -5.264 2.606 -2.552) 6.404 2.580 ( 5.466 -0.398 -3.673) 6.598 2.871 ( 1.809 3.875 0.387) 4.294 2.947 ( 2.175 1.723 -1.360) 3.090 3.097 ( -0.224 3.767 -1.432) 4.036 3.231 ( 3.431 -2.030 -1.729) 4.346 3.628 ( -2.268 3.468 5.230) 6.673 3.695 ( -3.959 4.231 1.130) 5.904 3.827 ( 3.278 4.206 4.403) 6.916 3.947 ( 2.617 -11.317 -0.905) 11.651 4.075 ( 3.668 3.945 -2.656) 6.006 4.106 ( -2.388 -1.579 -1.472) 3.219 4.148 ( -0.342 1.561 0.470) 1.666 4.271 ( -2.465 -1.106 -3.392) 4.337 4.377 ( 0.373 -0.876 1.538) 1.809 4.489 ( -0.615 -0.574 -1.695) 1.892 4.670 ( -1.781 -3.602 2.933) 4.975 4.769 ( -2.181 -2.757 0.235) 3.523 5.056 ( -0.360 -0.344 0.937) 1.061 5.192 ( -1.093 -2.792 -1.061) 3.181 5.473 ( 0.220 -1.628 -5.059) 5.319 5.585 ( -2.127 -0.897 -5.712) 6.161 5.709 ( 0.408 0.025 5.830) 5.844 5.809 ( -1.624 -2.266 3.325) 4.339 6.378 ( 0.466 1.748 8.082) 8.282 7.128 ( 9.397 7.252 -6.870) 13.715 7.385 ( -5.349 4.649 -2.136) 7.402 7.528 ( 0.559 -1.595 -9.255) 9.408 7.764 ( 1.425 -3.305 4.704) 5.923 7.852 ( -1.490 -3.533 8.321) 9.162 8.113 ( 1.839 4.369 -2.964) 5.591 8.343 ( -2.162 -0.474 -4.307) 4.843 8.506 ( 6.922 11.728 0.034) 13.618 8.569 ( 5.335 8.278 -2.740) 10.223 8.834 ( -2.852 -6.936 8.865) 11.612 9.313 ( -3.676 -4.613 -8.154) 10.064 9.515 ( -5.282 -7.589 2.556) 9.592 9.746 ( -1.690 -3.919 5.855) 7.245 10.512 ( 2.296 4.640 -2.528) 5.762 10.753 ( 5.040 9.096 -0.627) 10.418 11.058 ( 2.051 -1.419 0.098) 2.496 11.123 ( 1.924 2.526 -0.509) 3.216 11.336 ( -3.008 -5.287 0.720) 6.125 11.407 ( -5.122 -3.576 2.303) 6.658 11.597 ( 3.027 2.703 2.495) 4.763 11.726 ( 2.961 4.903 -3.480) 6.702 11.844 ( -0.159 4.621 -2.907) 5.462 11.906 ( 3.297 2.671 -5.150) 6.673 12.292 ( -5.484 -9.322 5.465) 12.118 12.437 ( -5.151 -9.212 0.949) 10.597 14.441 ( 0.455 0.762 0.448) 0.994 14.478 ( 1.063 1.893 -0.338) 2.197 15.228 ( 0.224 -2.008 2.862) 3.503 15.240 ( -2.210 -1.955 2.888) 4.129 15.663 ( 2.463 5.348 -2.264) 6.308 15.903 ( -1.336 -2.932 -7.702) 8.349 21.540 ( 0.200 1.349 2.022) 2.439 21.642 ( -0.976 -2.469 -1.321) 2.965 21.849 ( -0.606 -0.972 2.206) 2.486 21.865 ( -0.165 -0.845 0.986) 1.309 21.901 ( -0.089 -0.538 -5.015) 5.045 22.525 ( -0.604 -0.428 -11.342) 11.366 22.795 ( 6.264 11.977 4.516) 14.251 23.073 ( 0.485 1.893 0.650) 2.059 23.126 ( 3.819 -1.328 -1.089) 4.188 23.215 ( -1.980 1.119 -1.242) 2.592 23.536 ( -1.708 -2.198 11.685) 12.012 23.961 ( -7.755 -13.349 -2.176) 15.591 24.373 ( -3.550 -4.413 3.317) 6.563 24.589 ( -0.851 -2.129 -1.683) 2.845 25.555 ( 2.131 3.568 2.110) 4.661 25.728 ( 2.650 1.892 -0.204) 3.263 25.740 ( -0.680 0.227 0.582) 0.923 25.949 ( -1.822 -2.478 -2.462) 3.940 ======================= Grid point 93 (24/36) ======================= q-point: ( 0.38 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( 5.196 -8.953 14.965) 18.196 1.332 ( 0.638 0.245 -5.634) 5.676 1.473 ( 1.144 3.668 0.729) 3.911 1.535 ( -1.438 -4.250 -0.195) 4.491 1.606 ( -4.486 2.469 8.691) 10.088 1.759 ( 5.290 8.905 5.750) 11.847 1.889 ( -3.201 -8.588 3.852) 9.941 2.047 ( 4.813 -3.579 -1.787) 6.258 2.075 ( -3.764 -0.109 -1.174) 3.944 2.175 ( 4.239 -5.329 3.490) 7.652 2.462 ( -0.048 5.656 -1.734) 5.916 2.617 ( 1.649 -7.222 -3.724) 8.291 2.902 ( -3.307 6.495 -0.090) 7.289 2.971 ( -0.568 0.156 0.227) 0.631 3.140 ( 0.564 -0.306 -2.367) 2.453 3.239 ( -3.444 3.250 -2.808) 5.505 3.661 ( -0.150 -0.400 3.703) 3.728 3.687 ( 2.382 8.338 2.887) 9.139 3.860 ( -0.720 -8.751 -1.211) 8.864 3.892 ( -2.299 2.299 7.041) 7.755 4.058 ( 1.349 -1.281 -1.274) 2.255 4.092 ( 1.837 -2.176 -2.259) 3.635 4.216 ( -2.427 2.100 -5.674) 6.519 4.299 ( -3.649 3.142 -0.641) 4.858 4.309 ( 2.291 3.319 2.039) 4.519 4.489 ( 0.720 -3.242 -2.558) 4.192 4.636 ( 0.755 -2.094 2.653) 3.462 4.714 ( 4.207 -6.065 0.615) 7.407 5.065 ( -1.978 3.573 0.629) 4.132 5.157 ( 1.078 -2.219 -0.589) 2.536 5.466 ( -1.366 1.957 -6.116) 6.565 5.558 ( 2.191 -3.095 -6.684) 7.685 5.719 ( -1.676 2.227 4.952) 5.683 5.787 ( 1.884 -2.645 3.684) 4.911 6.395 ( -0.412 0.971 8.975) 9.036 7.234 ( -10.194 12.515 -6.848) 17.535 7.395 ( 3.479 1.276 -3.245) 4.926 7.526 ( 4.605 -8.681 -9.720) 13.822 7.742 ( -2.217 0.287 6.705) 7.068 7.807 ( 2.252 -3.023 8.434) 9.238 8.176 ( -3.440 5.657 -4.036) 7.754 8.314 ( 2.913 -3.237 -3.719) 5.727 8.658 ( -2.257 2.121 1.518) 3.449 8.698 ( -2.728 5.107 -0.695) 5.832 8.732 ( 1.804 -2.917 6.086) 6.986 9.227 ( 2.554 -4.066 -9.407) 10.562 9.425 ( 1.886 -2.688 2.844) 4.344 9.708 ( 0.019 -0.335 7.194) 7.202 10.567 ( -1.914 3.698 -0.769) 4.234 10.863 ( -6.781 12.637 -1.404) 14.410 11.086 ( -2.028 -3.594 -1.318) 4.332 11.178 ( 8.396 -7.354 -2.696) 11.482 11.239 ( -2.512 -0.410 4.110) 4.834 11.323 ( 4.276 -3.856 1.698) 6.003 11.635 ( -0.758 0.626 1.690) 1.955 11.800 ( -1.340 2.103 -1.420) 2.869 11.860 ( -1.297 3.542 -3.635) 5.239 11.944 ( 0.819 -2.175 -6.403) 6.812 12.218 ( 0.334 -0.040 5.381) 5.391 12.305 ( 2.284 -4.411 1.756) 5.269 14.450 ( -0.099 0.164 0.571) 0.602 14.500 ( -0.491 0.868 -0.543) 1.135 15.204 ( -0.231 -0.179 3.600) 3.612 15.221 ( 1.103 -1.500 2.774) 3.340 15.736 ( -2.415 4.814 -3.293) 6.313 15.855 ( 1.769 -3.551 -5.639) 6.894 21.567 ( 0.299 0.357 1.387) 1.463 21.601 ( 0.505 -1.682 1.456) 2.281 21.826 ( 0.613 -1.200 6.206) 6.351 21.867 ( -0.680 1.228 -4.277) 4.501 21.898 ( 0.674 -1.312 -4.233) 4.483 22.517 ( -0.131 0.332 -12.277) 12.283 22.981 ( -4.357 9.437 3.956) 11.122 23.051 ( 0.493 0.584 2.992) 3.088 23.128 ( -4.336 -1.490 1.946) 4.980 23.203 ( 4.397 -2.275 -1.073) 5.066 23.558 ( -2.561 4.716 4.027) 6.709 23.770 ( 4.763 -8.256 -1.286) 9.618 24.319 ( 2.183 -3.247 3.820) 5.468 24.566 ( 0.566 -1.185 -2.042) 2.428 25.607 ( -2.157 3.583 2.065) 4.664 25.707 ( 1.894 -3.093 2.275) 4.282 25.782 ( -3.334 5.075 -1.901) 6.363 25.911 ( 2.684 -4.213 -2.339) 5.515 ======================= Grid point 146 (25/36) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( 0.000 0.000 22.276) 22.276 0.728 ( 0.000 -0.000 22.276) 22.276 1.176 ( 0.000 0.000 -21.391) 21.391 1.176 ( 0.000 0.000 -21.391) 21.391 1.423 ( -0.000 0.000 27.450) 27.450 1.848 ( 0.000 0.000 -15.065) 15.065 2.068 ( -0.000 0.000 4.925) 4.925 2.068 ( -0.000 -0.000 4.925) 4.925 2.163 ( -0.000 0.000 -4.889) 4.889 2.163 ( -0.000 0.000 -4.889) 4.889 2.860 ( 0.000 -0.000 1.726) 1.726 2.860 ( 0.000 0.000 1.726) 1.726 2.874 ( 0.000 0.000 -0.272) 0.272 2.874 ( 0.000 0.000 -0.272) 0.272 3.039 ( 0.000 0.000 10.059) 10.059 3.316 ( 0.000 0.000 -16.693) 16.693 3.604 ( 0.000 0.000 5.962) 5.962 3.604 ( 0.000 -0.000 5.962) 5.962 3.704 ( 0.000 0.000 -3.855) 3.855 3.704 ( 0.000 -0.000 -3.855) 3.855 3.709 ( -0.000 -0.000 7.389) 7.389 3.859 ( 0.000 0.000 -7.111) 7.111 4.453 ( 0.000 -0.000 7.014) 7.014 4.453 ( 0.000 -0.000 7.014) 7.014 4.492 ( -0.000 0.000 1.587) 1.587 4.527 ( 0.000 0.000 -1.814) 1.814 4.596 ( 0.000 -0.000 -6.838) 6.838 4.596 ( 0.000 -0.000 -6.838) 6.838 5.850 ( 0.000 0.000 0.860) 0.860 5.850 ( 0.000 0.000 0.860) 0.860 5.855 ( 0.000 0.000 0.428) 0.428 5.855 ( -0.000 -0.000 0.428) 0.428 5.936 ( -0.000 0.000 9.651) 9.651 6.149 ( 0.000 -0.000 -10.774) 10.774 6.467 ( -0.000 -0.000 9.727) 9.727 6.624 ( 0.000 0.000 -5.683) 5.683 7.194 ( 0.000 0.000 1.830) 1.830 7.194 ( 0.000 0.000 1.830) 1.830 7.273 ( -0.000 0.000 -5.907) 5.907 7.273 ( 0.000 0.000 -5.907) 5.907 8.192 ( 0.000 0.000 2.586) 2.586 8.192 ( 0.000 0.000 2.586) 2.586 8.210 ( -0.000 0.000 0.590) 0.590 8.210 ( -0.000 0.000 0.590) 0.590 9.416 ( 0.000 0.000 0.742) 0.742 9.422 ( 0.000 0.000 0.143) 0.143 10.295 ( -0.000 0.000 4.534) 4.534 10.295 ( 0.000 0.000 4.534) 4.534 10.318 ( 0.000 0.000 0.309) 0.309 10.328 ( 0.000 -0.000 -0.685) 0.685 10.396 ( 0.000 0.000 -5.256) 5.256 10.396 ( 0.000 0.000 -5.256) 5.256 11.290 ( -0.000 0.000 4.523) 4.523 11.290 ( 0.000 0.000 4.523) 4.523 11.383 ( 0.000 0.000 -4.434) 4.434 11.383 ( 0.000 0.000 -4.434) 4.434 11.539 ( 0.000 -0.000 2.097) 2.097 11.593 ( 0.000 -0.000 -3.148) 3.148 13.169 ( -0.000 -0.000 2.129) 2.129 13.209 ( -0.000 0.000 -1.738) 1.738 14.392 ( 0.000 0.000 0.118) 0.118 14.392 ( -0.000 0.000 0.070) 0.070 15.333 ( 0.000 -0.000 2.337) 2.337 15.333 ( 0.000 0.000 2.337) 2.337 15.380 ( -0.000 0.000 -2.159) 2.159 15.380 ( 0.000 0.000 -2.159) 2.159 21.586 ( 0.000 -0.000 2.646) 2.646 21.586 ( -0.000 0.000 2.646) 2.646 21.652 ( -0.000 0.000 -3.930) 3.930 21.652 ( 0.000 0.000 -3.930) 3.930 22.374 ( 0.000 0.000 7.628) 7.628 22.374 ( -0.000 -0.000 7.628) 7.628 22.518 ( 0.000 -0.000 -6.455) 6.455 22.518 ( -0.000 0.000 -6.455) 6.455 23.244 ( 0.000 0.000 0.114) 0.114 23.247 ( 0.000 0.000 -0.164) 0.164 24.585 ( 0.000 -0.000 2.429) 2.429 24.651 ( -0.000 0.000 -4.181) 4.181 25.213 ( 0.000 0.000 7.401) 7.401 25.346 ( 0.000 -0.000 -5.725) 5.725 25.468 ( -0.000 0.000 1.154) 1.154 25.468 ( 0.000 0.000 1.154) 1.154 25.491 ( 0.000 -0.000 -1.062) 1.062 25.491 ( -0.000 -0.000 -1.062) 1.062 ======================= Grid point 147 (26/36) ======================= q-point: ( 0.12 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( 6.730 3.710 16.100) 17.840 0.914 ( 13.470 7.880 11.773) 19.548 1.169 ( -0.526 0.343 -17.607) 17.619 1.205 ( 2.935 1.179 -15.924) 16.235 1.446 ( 2.124 1.177 23.477) 23.602 1.801 ( -2.674 -1.509 -11.643) 12.041 2.071 ( 0.061 -0.220 5.010) 5.015 2.111 ( 2.667 1.775 5.501) 6.366 2.172 ( 0.547 0.236 -4.941) 4.977 2.229 ( 3.995 2.490 -5.960) 7.595 2.731 ( -7.487 -5.381 3.190) 9.756 2.794 ( -7.403 -0.546 -0.409) 7.434 2.841 ( 0.404 -3.295 1.848) 3.799 2.895 ( 0.113 0.350 -2.396) 2.424 3.118 ( 1.962 0.965 2.480) 3.306 3.218 ( -4.732 -1.748 -7.743) 9.241 3.555 ( -1.049 -0.838 6.792) 6.924 3.622 ( 0.210 -1.399 3.335) 3.622 3.720 ( 1.125 4.182 -4.269) 6.082 3.733 ( 2.553 0.042 -2.469) 3.552 3.830 ( 6.708 3.363 2.214) 7.823 3.924 ( 5.674 3.132 -5.348) 8.402 4.397 ( -3.620 -2.153 3.768) 5.652 4.460 ( -3.764 -3.163 -2.074) 5.336 4.481 ( -0.584 1.152 4.511) 4.692 4.554 ( 4.655 1.466 3.915) 6.257 4.592 ( 0.300 0.694 -4.194) 4.262 4.668 ( 4.691 2.914 -5.359) 7.695 5.593 ( -12.661 -7.666 2.110) 14.951 5.627 ( -12.776 -7.396 -0.997) 14.796 5.779 ( -6.422 -2.240 2.336) 7.192 5.809 ( -4.187 -3.012 -0.539) 5.185 6.028 ( -1.619 -1.494 9.978) 10.218 6.193 ( -7.253 -4.554 -4.302) 9.584 6.376 ( -0.728 -0.750 4.850) 4.961 6.448 ( 1.313 1.626 -2.865) 3.546 7.223 ( 2.773 0.781 1.569) 3.281 7.298 ( 1.870 1.805 -5.847) 6.398 7.440 ( 15.526 8.838 0.796) 17.883 7.518 ( 12.099 7.129 -7.553) 15.946 8.159 ( -1.932 -0.247 4.150) 4.584 8.187 ( -0.225 0.205 2.378) 2.397 8.203 ( 0.093 -1.982 -0.114) 1.988 8.240 ( 1.066 1.445 -1.758) 2.512 9.330 ( -4.765 -2.575 6.713) 8.626 9.407 ( -1.224 -0.902 -1.579) 2.192 10.083 ( -7.419 -4.087 0.251) 8.474 10.109 ( -8.495 -5.473 -2.502) 10.410 10.330 ( 1.663 1.508 1.003) 2.458 10.396 ( 0.032 -0.358 -4.529) 4.543 10.692 ( 14.580 8.506 2.258) 17.030 10.772 ( 19.049 11.258 -6.604) 23.091 11.313 ( 1.817 0.647 3.837) 4.295 11.352 ( 4.984 3.232 4.115) 7.226 11.392 ( 0.645 0.630 -3.774) 3.880 11.442 ( 5.095 2.538 -4.433) 7.215 11.548 ( 0.693 0.396 2.257) 2.394 11.607 ( 1.194 0.730 -3.450) 3.723 13.072 ( -7.856 -4.533 2.213) 9.336 13.103 ( -8.257 -4.770 -0.328) 9.541 14.393 ( 0.248 0.144 0.177) 0.337 14.395 ( 0.316 0.182 -0.014) 0.365 15.335 ( 0.002 0.027 2.543) 2.543 15.380 ( -0.165 -0.047 -1.575) 1.584 15.414 ( 2.725 1.466 -0.404) 3.121 15.454 ( 7.968 4.635 -5.374) 10.670 21.581 ( -0.145 -0.265 2.593) 2.610 21.627 ( 0.818 1.290 -0.970) 1.809 21.651 ( 1.918 -0.011 -2.961) 3.528 21.676 ( 1.743 1.490 -3.587) 4.258 22.322 ( -3.932 -2.193 8.066) 9.238 22.424 ( 3.987 2.086 7.397) 8.658 22.478 ( -2.925 -1.535 -6.998) 7.738 22.567 ( 3.988 2.299 -6.443) 7.919 23.238 ( -0.532 -0.245 0.145) 0.603 23.240 ( -0.526 -0.362 -0.011) 0.639 24.556 ( -4.039 -2.325 2.790) 5.431 24.617 ( -3.547 -1.957 -3.535) 5.377 24.842 ( -21.165 -12.443 10.104) 26.549 24.938 ( -15.418 -8.894 -0.663) 17.812 25.482 ( 1.689 -0.305 1.234) 2.114 25.503 ( 0.233 1.788 -0.917) 2.022 25.658 ( 7.717 4.202 4.093) 9.693 25.770 ( 9.005 5.181 -6.933) 12.490 ======================= Grid point 148 (27/36) ======================= q-point: ( 0.25 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( 8.527 4.611 5.079) 10.944 1.142 ( 0.877 2.282 -4.147) 4.813 1.299 ( 11.364 6.941 0.857) 13.343 1.326 ( 8.533 3.230 -2.691) 9.512 1.539 ( 6.274 4.095 9.980) 12.479 1.755 ( -1.400 -0.762 -7.611) 7.776 2.044 ( -1.892 -2.405 7.294) 7.910 2.144 ( -3.053 1.070 1.247) 3.467 2.205 ( 5.036 0.660 0.150) 5.081 2.303 ( 1.060 1.564 -5.829) 6.127 2.555 ( -4.678 -5.349 1.726) 7.313 2.625 ( -9.426 -0.607 -2.861) 9.869 2.763 ( -4.300 -4.834 0.853) 6.526 2.865 ( -1.716 -2.589 -5.597) 6.402 3.100 ( 1.264 -0.901 6.070) 6.266 3.218 ( 0.025 3.680 -4.043) 5.467 3.577 ( 2.759 1.075 2.673) 3.989 3.612 ( 1.856 -0.343 0.108) 1.890 3.787 ( 2.233 0.718 -0.163) 2.351 3.813 ( 1.799 5.132 -2.616) 6.034 3.963 ( 4.083 1.797 3.817) 5.871 4.061 ( 4.302 2.004 -5.382) 7.176 4.291 ( -4.358 -3.121 1.885) 5.682 4.341 ( -4.035 -4.159 -2.778) 6.426 4.466 ( -1.269 0.271 4.538) 4.720 4.539 ( -1.430 -2.072 -2.626) 3.638 4.727 ( 6.495 3.666 3.234) 8.129 4.783 ( 3.467 3.227 -1.903) 5.104 5.302 ( -10.205 -6.912 2.048) 12.494 5.340 ( -10.544 -5.744 -1.547) 12.106 5.607 ( -7.816 -2.482 2.459) 8.562 5.654 ( -7.004 -3.739 -1.657) 8.111 5.925 ( -3.428 -4.043 7.087) 8.850 6.010 ( -4.903 -3.316 -0.444) 5.936 6.437 ( 3.733 1.294 5.208) 6.537 6.560 ( 2.787 3.845 -6.483) 8.036 7.303 ( 4.705 0.785 0.665) 4.816 7.372 ( 3.693 2.626 -6.450) 7.883 7.754 ( 6.371 4.463 -0.138) 7.780 7.784 ( 9.893 7.104 -2.831) 12.505 8.165 ( -0.165 1.411 4.496) 4.715 8.187 ( 2.993 -0.016 0.193) 2.999 8.200 ( 3.091 0.659 1.214) 3.386 8.272 ( 1.225 1.469 -3.405) 3.905 9.224 ( -4.596 -2.220 7.932) 9.432 9.347 ( -3.354 -3.089 -4.336) 6.292 9.907 ( -5.915 -5.486 1.527) 8.211 9.929 ( -7.187 -2.582 -0.599) 7.660 10.362 ( 0.266 1.531 -1.251) 1.995 10.394 ( 1.015 -1.220 -3.512) 3.854 11.009 ( 10.536 7.232 4.264) 13.471 11.107 ( 8.625 7.008 -5.394) 12.353 11.348 ( 1.332 -0.390 3.046) 3.347 11.409 ( -0.354 2.171 -3.150) 3.842 11.503 ( 6.093 2.051 3.325) 7.238 11.575 ( 2.671 1.715 3.682) 4.861 11.592 ( 6.933 0.086 -4.993) 8.544 11.664 ( 3.309 3.837 -4.894) 7.045 12.817 ( -12.525 -7.194 2.832) 14.719 12.849 ( -11.979 -6.946 0.091) 13.848 14.410 ( 1.127 0.671 0.140) 1.320 14.411 ( 1.021 0.571 -0.004) 1.170 15.328 ( -0.654 -0.252 2.927) 3.010 15.365 ( -1.146 -0.507 -0.282) 1.285 15.494 ( 3.760 1.888 2.176) 4.737 15.628 ( 5.603 3.266 -11.325) 13.050 21.580 ( 0.481 -0.339 1.760) 1.856 21.615 ( -0.941 -0.054 -2.446) 2.622 21.709 ( 2.541 0.745 -1.303) 2.951 21.749 ( 3.056 2.593 -4.632) 6.125 22.212 ( -4.897 -2.494 9.090) 10.622 22.390 ( -3.475 -2.409 -8.154) 9.186 22.564 ( 6.956 4.203 6.692) 10.528 22.702 ( 6.894 4.119 -6.666) 10.437 23.216 ( -1.532 -0.400 0.536) 1.671 23.221 ( -0.890 -0.926 0.038) 1.284 24.220 ( -18.224 -10.526 13.167) 24.825 24.390 ( -15.222 -8.766 -5.332) 18.358 24.622 ( -1.830 -1.960 3.562) 4.458 24.681 ( -4.649 -2.712 -1.848) 5.691 25.517 ( 2.284 -0.304 0.815) 2.445 25.532 ( 0.096 2.792 -0.661) 2.871 25.791 ( 3.624 1.782 4.811) 6.281 25.900 ( 2.873 1.474 -5.755) 6.599 ======================= Grid point 149 (28/36) ======================= q-point: ( 0.38 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( 1.711 5.806 3.793) 7.143 1.235 ( 4.970 5.310 -4.689) 8.653 1.404 ( 4.243 -6.673 10.232) 12.932 1.544 ( 6.077 0.176 0.763) 6.127 1.698 ( -2.609 3.579 1.104) 4.565 1.756 ( 6.112 6.331 -5.552) 10.405 1.984 ( -0.276 -2.940 7.676) 8.225 2.069 ( -3.806 -0.913 -0.794) 3.993 2.281 ( -1.453 -2.781 -0.113) 3.140 2.341 ( 2.514 -0.969 -4.969) 5.652 2.447 ( -1.484 2.820 2.909) 4.315 2.533 ( -0.200 5.269 -4.772) 7.111 2.663 ( -1.601 -3.169 4.463) 5.703 2.799 ( -1.812 -3.979 -7.262) 8.477 3.137 ( 2.170 -0.143 5.660) 6.063 3.240 ( -1.534 0.831 -3.227) 3.668 3.636 ( 2.881 -0.476 3.084) 4.247 3.696 ( 4.218 3.478 -3.064) 6.268 3.807 ( 1.370 -1.195 2.606) 3.177 3.868 ( -0.804 3.816 -2.939) 4.883 3.968 ( -4.346 -0.473 4.618) 6.359 4.072 ( -2.938 -0.889 -5.114) 5.965 4.227 ( 0.623 -1.920 1.685) 2.629 4.273 ( 0.522 -2.690 -2.734) 3.871 4.454 ( -0.352 0.094 3.975) 3.992 4.508 ( 0.225 -0.982 -1.439) 1.757 4.828 ( 1.096 0.999 2.606) 2.999 4.855 ( 2.198 2.102 -0.306) 3.057 5.102 ( -5.611 -3.451 2.150) 6.929 5.146 ( -5.506 -3.208 -2.145) 6.724 5.490 ( -3.411 -0.210 1.627) 3.785 5.540 ( -2.178 -1.621 -3.379) 4.335 5.840 ( -2.112 -2.507 6.115) 6.938 5.926 ( -2.251 -1.390 -1.765) 3.180 6.498 ( 2.094 0.202 5.032) 5.454 6.611 ( 0.115 1.843 -5.414) 5.720 7.388 ( 3.382 0.687 1.116) 3.627 7.475 ( 4.489 1.914 -7.603) 9.035 7.814 ( -1.967 1.225 3.614) 4.293 7.895 ( -0.199 1.955 -3.736) 4.221 8.129 ( -0.888 -2.105 7.348) 7.695 8.276 ( 2.512 -0.175 -6.531) 6.999 8.371 ( 8.206 5.892 1.328) 10.189 8.397 ( 8.887 6.135 -1.063) 10.851 9.109 ( -4.902 -2.963 5.962) 8.268 9.228 ( -4.354 -4.911 -5.846) 8.789 9.773 ( -3.364 -3.959 3.009) 6.004 9.790 ( -5.895 -0.634 1.629) 6.148 10.384 ( 0.701 1.205 -1.399) 1.975 10.412 ( 2.031 -0.923 -3.298) 3.982 11.215 ( 4.806 3.156 3.081) 6.523 11.253 ( 0.208 6.677 -0.452) 6.696 11.358 ( 1.648 -1.947 2.853) 3.827 11.445 ( 1.948 3.889 -4.348) 6.150 11.572 ( 2.697 -1.059 3.577) 4.603 11.647 ( 2.796 -0.695 -1.984) 3.498 11.702 ( 4.910 1.191 0.698) 5.100 11.783 ( 3.775 3.366 -5.164) 7.228 12.523 ( -10.511 -6.008 3.542) 12.614 12.566 ( -10.432 -5.993 -0.571) 12.045 14.439 ( 1.078 0.656 0.161) 1.272 14.441 ( 1.270 0.703 -0.094) 1.455 15.309 ( -0.839 -0.315 3.162) 3.287 15.333 ( -1.483 -0.684 0.897) 1.863 15.573 ( 2.745 1.239 2.938) 4.207 15.718 ( 2.031 1.236 -10.644) 10.906 21.587 ( 0.304 -0.109 0.438) 0.544 21.609 ( 0.305 -0.022 -1.690) 1.717 21.758 ( 1.687 0.881 0.120) 1.907 21.816 ( 1.811 1.479 -4.873) 5.405 22.113 ( -3.280 -1.489 9.758) 10.402 22.312 ( -2.455 -1.573 -9.777) 10.203 22.749 ( 7.713 4.502 6.638) 11.127 22.879 ( 6.805 4.360 -6.174) 10.170 23.177 ( -2.212 -0.394 1.078) 2.492 23.189 ( -1.249 -1.399 -0.102) 1.879 23.851 ( -11.422 -7.040 11.273) 17.524 24.028 ( -12.725 -7.700 -6.716) 16.320 24.586 ( -0.506 -1.483 2.517) 2.965 24.615 ( -1.879 -0.579 -0.462) 2.020 25.550 ( 1.436 -0.091 0.422) 1.500 25.560 ( 0.061 2.153 -0.536) 2.220 25.839 ( 0.999 0.341 4.452) 4.575 25.936 ( 0.699 0.158 -4.842) 4.895 ======================= Grid point 150 (29/36) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 86 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( 0.000 0.000 0.257) 0.257 1.261 ( -0.000 -0.000 3.762) 3.762 1.432 ( -0.000 -0.000 1.107) 1.107 1.497 ( 0.000 0.000 0.134) 0.134 1.751 ( 0.000 0.000 9.138) 9.138 1.857 ( 0.000 0.000 0.778) 0.778 1.968 ( 0.000 0.000 0.089) 0.089 2.024 ( 0.000 0.000 -2.584) 2.584 2.258 ( 0.000 0.000 1.162) 1.162 2.259 ( -0.000 -0.000 -2.531) 2.531 2.559 ( 0.000 0.000 2.739) 2.739 2.594 ( 0.000 -0.000 4.548) 4.548 2.657 ( 0.000 -0.000 -6.676) 6.676 2.716 ( 0.000 0.000 -6.774) 6.774 3.177 ( 0.000 0.000 0.706) 0.706 3.184 ( -0.000 -0.000 0.267) 0.267 3.652 ( 0.000 0.000 6.398) 6.398 3.781 ( 0.000 0.000 -6.190) 6.190 3.859 ( 0.000 -0.000 6.464) 6.464 3.862 ( -0.000 0.000 -0.204) 0.204 3.882 ( 0.000 0.000 0.444) 0.444 4.018 ( 0.000 0.000 -6.948) 6.948 4.230 ( 0.000 0.000 1.654) 1.654 4.268 ( 0.000 -0.000 -2.137) 2.137 4.453 ( 0.000 -0.000 4.415) 4.415 4.510 ( 0.000 0.000 -1.360) 1.360 4.836 ( 0.000 0.000 3.423) 3.423 4.886 ( 0.000 0.000 -1.471) 1.471 5.033 ( 0.000 0.000 2.010) 2.010 5.078 ( 0.000 0.000 -2.382) 2.382 5.464 ( 0.000 0.000 1.789) 1.789 5.518 ( 0.000 0.000 -3.740) 3.740 5.805 ( 0.000 -0.000 5.937) 5.937 5.897 ( 0.000 0.000 -2.500) 2.500 6.518 ( 0.000 0.000 4.646) 4.646 6.619 ( 0.000 0.000 -4.692) 4.692 7.425 ( 0.000 0.000 2.013) 2.013 7.537 ( 0.000 0.000 -9.303) 9.303 7.784 ( 0.000 0.000 5.428) 5.428 7.897 ( 0.000 0.000 -5.665) 5.665 8.108 ( 0.000 0.000 10.204) 10.204 8.296 ( 0.000 0.000 -7.926) 7.926 8.521 ( 0.000 0.000 0.351) 0.351 8.524 ( 0.000 -0.000 -0.087) 0.087 9.031 ( 0.000 0.000 4.817) 4.817 9.146 ( 0.000 0.000 -6.476) 6.476 9.718 ( 0.000 0.000 3.323) 3.323 9.728 ( 0.000 -0.000 2.808) 2.808 10.401 ( 0.000 0.000 -1.251) 1.251 10.430 ( 0.000 0.000 -3.212) 3.212 11.237 ( 0.000 0.000 2.871) 2.871 11.303 ( 0.000 0.000 -2.877) 2.877 11.374 ( 0.000 0.000 6.836) 6.836 11.506 ( 0.000 0.000 -5.027) 5.027 11.594 ( 0.000 0.000 3.497) 3.497 11.666 ( 0.000 0.000 -3.196) 3.196 11.757 ( 0.000 0.000 1.917) 1.917 11.840 ( 0.000 0.000 -5.488) 5.488 12.384 ( 0.000 0.000 3.325) 3.325 12.420 ( 0.000 0.000 -0.255) 0.255 14.453 ( 0.000 0.000 0.241) 0.241 14.458 ( 0.000 0.000 -0.234) 0.234 15.300 ( 0.000 0.000 3.283) 3.283 15.312 ( 0.000 0.000 1.309) 1.309 15.606 ( 0.000 0.000 2.752) 2.752 15.741 ( 0.000 0.000 -9.503) 9.503 21.589 ( 0.000 0.000 0.158) 0.158 21.614 ( 0.000 0.000 -1.607) 1.607 21.779 ( 0.000 0.000 0.644) 0.644 21.840 ( 0.000 0.000 -4.641) 4.641 22.074 ( 0.000 0.000 9.877) 9.877 22.280 ( 0.000 0.000 -10.374) 10.374 22.871 ( 0.000 0.000 6.323) 6.323 22.978 ( 0.000 0.000 -3.927) 3.927 23.151 ( 0.000 0.000 0.681) 0.681 23.156 ( -0.000 -0.000 -0.533) 0.533 23.702 ( 0.000 0.000 8.650) 8.650 23.853 ( 0.000 0.000 -6.397) 6.397 24.573 ( 0.000 0.000 2.271) 2.271 24.594 ( -0.000 0.000 0.062) 0.062 25.563 ( 0.000 -0.000 0.365) 0.365 25.573 ( 0.000 0.000 -0.631) 0.631 25.848 ( 0.000 0.000 4.356) 4.356 25.942 ( 0.000 0.000 -4.655) 4.655 ======================= Grid point 156 (30/36) ======================= q-point: ( 0.12 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( 4.185 8.022 8.136) 12.168 1.161 ( 0.547 1.175 -11.880) 11.951 1.184 ( 9.146 12.043 5.720) 16.168 1.285 ( 2.951 7.261 -6.152) 9.964 1.504 ( 2.874 5.076 14.419) 15.554 1.763 ( -0.929 -1.731 -8.573) 8.795 2.054 ( -1.640 -1.124 6.707) 6.996 2.142 ( 1.940 -0.420 2.897) 3.512 2.191 ( -0.590 2.028 -1.613) 2.658 2.288 ( 2.086 1.845 -6.017) 6.630 2.583 ( -6.535 -7.833 2.162) 10.428 2.666 ( -1.910 -8.941 -5.261) 10.548 2.846 ( -4.551 1.099 2.992) 5.556 2.875 ( 1.566 -1.307 -0.482) 2.096 3.103 ( -5.504 -1.673 0.512) 5.775 3.164 ( 4.742 -2.683 -4.358) 6.977 3.572 ( 1.232 3.166 4.631) 5.744 3.649 ( -2.002 1.767 -2.144) 3.425 3.723 ( 4.815 2.860 4.290) 7.055 3.817 ( 3.283 3.054 -3.960) 5.982 3.951 ( 3.107 6.138 0.864) 6.934 4.014 ( 2.087 4.777 -4.349) 6.789 4.334 ( -2.471 -3.911 1.722) 4.936 4.366 ( -4.394 -5.106 -1.127) 6.830 4.469 ( 0.090 -1.703 3.832) 4.194 4.552 ( -2.306 -1.827 -3.935) 4.913 4.673 ( 3.733 6.352 4.232) 8.497 4.751 ( 2.946 3.453 -3.086) 5.489 5.375 ( -7.531 -11.346 2.241) 13.801 5.414 ( -5.908 -10.795 -1.394) 12.384 5.662 ( -2.536 -9.134 1.629) 9.619 5.686 ( -4.863 -7.463 -0.593) 8.928 5.950 ( -4.310 -4.397 6.852) 9.212 6.024 ( -4.755 -7.177 0.166) 8.611 6.419 ( 2.175 4.301 7.321) 8.765 6.582 ( 6.038 7.666 -8.458) 12.913 7.265 ( 0.244 3.653 1.109) 3.825 7.335 ( 1.782 1.804 -6.084) 6.591 7.710 ( 6.637 10.492 -1.940) 12.566 7.718 ( 8.038 12.693 -2.600) 15.247 8.131 ( -0.017 -2.021 5.600) 5.954 8.183 ( 0.630 2.326 0.549) 2.472 8.207 ( -1.033 0.791 0.875) 1.568 8.265 ( 1.336 0.951 -3.578) 3.936 9.252 ( -2.195 -4.566 8.354) 9.770 9.369 ( -2.348 -2.665 -3.584) 5.046 9.947 ( -6.165 -8.378 0.133) 10.402 9.969 ( -3.102 -6.640 -1.631) 7.508 10.357 ( 1.424 1.550 1.266) 2.457 10.431 ( 1.122 3.309 -4.764) 5.908 10.914 ( 6.467 9.867 3.333) 12.259 10.996 ( 5.194 6.801 -4.889) 9.855 11.406 ( 2.178 6.832 0.993) 7.239 11.425 ( 2.711 3.919 3.664) 6.011 11.437 ( 4.432 1.518 -1.494) 4.917 11.517 ( -0.483 6.514 -5.189) 8.342 11.566 ( 0.946 1.417 3.120) 3.555 11.648 ( 2.639 3.273 -4.674) 6.287 12.895 ( -6.834 -11.879 2.569) 13.943 12.924 ( -6.689 -11.545 0.247) 13.346 14.403 ( 0.530 0.907 0.187) 1.067 14.405 ( 0.515 0.900 -0.039) 1.038 15.332 ( -0.161 -0.444 2.767) 2.807 15.371 ( -0.425 -0.946 -0.435) 1.124 15.472 ( 1.991 3.840 1.402) 4.547 15.588 ( 3.856 6.628 -10.570) 13.059 21.574 ( -0.412 -0.019 2.729) 2.760 21.630 ( 0.132 -0.780 -2.941) 3.046 21.696 ( 0.364 3.581 -2.317) 4.281 21.718 ( 2.698 2.044 -3.893) 5.158 22.241 ( -2.741 -5.189 8.899) 10.659 22.415 ( -2.412 -3.375 -8.102) 9.102 22.522 ( 4.060 6.546 6.939) 10.368 22.661 ( 3.854 6.548 -6.529) 10.018 23.222 ( -0.556 -1.286 0.586) 1.519 23.230 ( -0.511 -0.635 -0.141) 0.828 24.348 ( -10.266 -17.975 12.119) 23.986 24.492 ( -6.862 -12.322 -4.388) 14.771 24.623 ( -3.368 -4.272 4.919) 7.334 24.711 ( -4.906 -8.308 -2.845) 10.059 25.494 ( 0.802 1.759 2.695) 3.316 25.549 ( 2.206 1.819 -2.604) 3.867 25.761 ( 2.210 4.401 5.037) 7.045 25.875 ( 1.922 3.573 -6.057) 7.290 ======================= Grid point 157 (31/36) ======================= q-point: ( 0.25 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( 6.725 4.559 2.281) 8.438 1.206 ( 4.087 -0.978 -5.521) 6.939 1.308 ( -0.566 2.868 13.004) 13.328 1.479 ( 4.563 5.249 0.090) 6.956 1.685 ( 6.622 4.010 -2.464) 8.124 1.743 ( 1.388 3.776 -3.937) 5.629 1.995 ( -2.632 -1.266 9.935) 10.355 2.137 ( -4.253 0.021 -2.501) 4.934 2.228 ( 6.282 -0.664 2.814) 6.915 2.280 ( -3.183 -4.104 -2.494) 5.761 2.450 ( -0.014 -4.233 0.511) 4.264 2.527 ( -0.571 -6.642 -7.897) 10.335 2.775 ( -6.919 5.393 3.303) 9.373 2.865 ( -3.638 2.141 -4.345) 6.058 3.064 ( 3.381 -0.910 6.361) 7.261 3.215 ( 3.432 -3.055 -6.818) 8.222 3.629 ( 0.281 4.515 4.320) 6.255 3.697 ( 1.732 4.977 -1.505) 5.480 3.811 ( 0.951 2.777 5.522) 6.253 3.918 ( 3.143 3.954 -3.336) 6.053 4.015 ( -1.458 2.033 1.536) 2.936 4.082 ( 2.219 0.179 -4.136) 4.697 4.218 ( -3.045 -5.669 0.393) 6.447 4.241 ( -4.229 -2.390 -1.843) 5.196 4.450 ( -0.271 -1.801 2.318) 2.948 4.488 ( -1.187 -2.467 -1.547) 3.145 4.782 ( 3.119 0.386 2.940) 4.303 4.815 ( 2.460 -0.735 -0.270) 2.581 5.158 ( -5.676 -5.678 2.746) 8.486 5.220 ( -5.861 -4.829 -3.059) 8.187 5.528 ( -2.750 -6.775 -0.052) 7.311 5.544 ( -2.502 -3.864 -1.551) 4.858 5.846 ( -2.748 -2.659 5.355) 6.580 5.913 ( -1.269 -4.539 -0.999) 4.818 6.503 ( 0.901 5.012 10.376) 11.558 6.727 ( -0.590 9.736 -11.070) 14.754 7.320 ( 2.993 1.111 1.516) 3.535 7.395 ( 3.877 -0.044 -6.364) 7.452 7.854 ( 1.697 3.534 3.313) 5.132 7.936 ( 2.091 5.416 -4.597) 7.405 8.102 ( -0.314 -3.135 7.292) 7.943 8.224 ( 1.601 1.521 -4.568) 5.074 8.316 ( 6.343 7.406 0.635) 9.771 8.335 ( 5.861 6.866 -1.230) 9.111 9.145 ( -4.118 -5.564 6.868) 9.751 9.263 ( -5.010 -4.218 -5.339) 8.450 9.761 ( -4.165 -7.905 4.343) 9.934 9.848 ( -3.197 -5.091 -3.075) 6.753 10.404 ( 0.006 4.730 2.090) 5.171 10.489 ( -1.551 8.119 -5.137) 9.732 11.094 ( 7.733 0.458 2.529) 8.149 11.135 ( 8.409 -2.165 -1.297) 8.780 11.439 ( -4.217 3.984 3.902) 6.992 11.481 ( 0.310 -1.513 1.754) 2.337 11.552 ( 0.696 8.203 -2.847) 8.711 11.570 ( 4.262 0.467 -4.333) 6.096 11.646 ( 4.149 4.390 3.803) 7.138 11.755 ( 3.650 3.824 -5.748) 7.809 12.615 ( -9.268 -11.326 3.422) 15.030 12.657 ( -8.855 -10.642 -0.451) 13.852 14.428 ( 0.949 1.127 0.297) 1.503 14.433 ( 1.039 1.532 -0.178) 1.860 15.317 ( -0.647 -0.929 2.866) 3.082 15.343 ( -1.021 -1.669 0.961) 2.180 15.553 ( 2.266 3.646 2.490) 4.963 15.695 ( 2.440 2.634 -11.045) 11.614 21.576 ( 0.446 0.346 2.366) 2.432 21.621 ( -0.628 0.395 -2.334) 2.449 21.741 ( 1.219 1.894 -1.187) 2.546 21.785 ( 2.664 0.829 -4.893) 5.633 22.136 ( -2.777 -4.528 9.792) 11.140 22.336 ( -2.536 -2.675 -9.888) 10.553 22.696 ( 6.101 8.440 6.703) 12.385 22.830 ( 5.968 7.884 -6.536) 11.852 23.194 ( -0.885 -1.533 1.140) 2.106 23.208 ( -1.347 -0.427 -0.212) 1.428 23.974 ( -11.853 -11.953 12.517) 20.978 24.156 ( -12.275 -12.794 -6.310) 18.820 24.548 ( -0.708 -4.573 3.702) 5.926 24.611 ( -0.983 -3.742 -2.386) 4.545 25.542 ( 1.437 2.634 2.936) 4.198 25.603 ( 0.384 3.630 -2.886) 4.653 25.815 ( 1.271 0.318 4.516) 4.702 25.912 ( 0.898 -0.537 -4.793) 4.906 ======================= Grid point 158 (32/36) ======================= q-point: ( 0.38 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( 2.045 -9.725 8.765) 13.251 1.252 ( 2.031 0.257 -1.587) 2.590 1.394 ( 4.315 6.010 2.353) 7.764 1.504 ( 0.434 0.383 -4.286) 4.325 1.755 ( 1.827 -0.251 5.780) 6.067 1.822 ( 0.126 -2.642 0.913) 2.798 1.985 ( -0.887 4.774 5.398) 7.260 2.080 ( -3.254 2.403 -1.550) 4.332 2.179 ( 1.063 -7.345 0.451) 7.435 2.226 ( -0.573 -6.247 -3.957) 7.417 2.483 ( 5.710 -2.527 4.002) 7.417 2.589 ( 6.135 -0.120 -5.926) 8.530 2.721 ( -6.323 8.264 2.372) 10.672 2.815 ( -5.425 5.358 -5.901) 9.642 3.141 ( 3.919 0.421 2.299) 4.563 3.199 ( -1.200 -2.784 -2.911) 4.203 3.673 ( -0.268 3.368 6.405) 7.242 3.758 ( 2.132 1.750 1.619) 3.198 3.836 ( -1.181 2.393 -0.181) 2.675 3.931 ( -3.980 1.405 -3.257) 5.332 3.996 ( -4.032 3.830 1.775) 5.838 4.071 ( -4.582 1.228 -3.513) 5.903 4.166 ( 3.209 -3.786 1.251) 5.118 4.210 ( 3.799 -2.389 -2.955) 5.374 4.422 ( 0.893 -2.840 3.740) 4.781 4.481 ( 1.874 -1.687 -2.155) 3.317 4.790 ( 1.616 -4.427 3.255) 5.728 4.834 ( 2.457 -4.314 -1.056) 5.076 5.056 ( -2.564 -0.161 2.545) 3.617 5.116 ( -3.052 0.441 -3.170) 4.423 5.449 ( -0.014 -3.796 0.825) 3.884 5.502 ( 0.677 -2.361 -3.992) 4.688 5.796 ( -0.742 -0.804 5.097) 5.213 5.869 ( 0.537 -2.928 -1.790) 3.474 6.549 ( -1.410 4.884 10.783) 11.921 6.773 ( -5.787 10.967 -10.420) 16.197 7.380 ( 3.157 -1.227 1.415) 3.671 7.464 ( 4.633 -2.547 -7.168) 8.907 7.849 ( -3.946 1.680 5.075) 6.645 7.957 ( -3.255 3.566 -5.365) 7.218 8.077 ( 1.553 -2.480 9.892) 10.316 8.258 ( 2.598 -1.831 -7.603) 8.240 8.525 ( 4.754 8.332 0.731) 9.621 8.537 ( 3.232 6.772 -0.605) 7.528 9.009 ( -2.301 -6.057 6.177) 8.952 9.142 ( -2.015 -3.219 -7.135) 8.083 9.645 ( 0.039 -6.663 6.773) 9.501 9.759 ( -1.626 -2.900 -3.074) 4.528 10.452 ( -1.949 7.210 2.550) 7.892 10.540 ( -3.679 10.385 -4.953) 12.080 11.189 ( 3.430 -3.926 2.624) 5.836 11.242 ( 6.229 -4.180 -2.419) 7.882 11.381 ( -2.730 -1.445 4.839) 5.741 11.438 ( 1.053 -4.612 -0.141) 4.733 11.634 ( 0.409 4.643 0.068) 4.662 11.663 ( 1.976 4.299 -3.118) 5.666 11.747 ( 2.107 2.489 1.749) 3.701 11.832 ( 1.570 1.312 -5.439) 5.811 12.388 ( -3.861 -6.111 3.725) 8.132 12.432 ( -4.591 -6.277 -0.660) 7.805 14.453 ( 0.418 0.729 0.524) 0.990 14.463 ( 0.335 1.232 -0.483) 1.365 15.297 ( -0.225 -0.794 2.996) 3.108 15.309 ( -0.534 -1.464 1.835) 2.407 15.616 ( 0.610 2.821 1.888) 3.449 15.736 ( 0.655 0.281 -9.047) 9.075 21.589 ( 0.130 0.582 1.523) 1.636 21.623 ( -0.044 1.018 -1.283) 1.638 21.772 ( 0.702 0.437 -0.467) 0.949 21.824 ( 1.368 -0.529 -4.657) 4.883 22.061 ( -0.661 -3.267 10.265) 10.793 22.280 ( -0.901 -1.583 -11.324) 11.470 22.887 ( 3.568 8.373 6.181) 11.002 22.999 ( 2.281 6.526 -4.764) 8.396 23.161 ( -1.225 -1.109 0.867) 1.866 23.171 ( -1.880 -0.195 0.002) 1.890 23.720 ( -4.809 -5.116 8.810) 11.266 23.867 ( -5.711 -7.376 -5.917) 11.047 24.507 ( 2.048 -5.109 4.052) 6.835 24.572 ( 0.727 -3.365 -2.295) 4.137 25.582 ( -0.676 3.076 2.349) 3.929 25.631 ( -1.979 4.327 -2.342) 5.304 25.826 ( 1.113 -1.733 4.134) 4.619 25.914 ( 1.342 -2.257 -4.373) 5.101 ======================= Grid point 159 (33/36) ======================= q-point: (-0.50 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( 0.446 -6.412 7.825) 10.127 1.237 ( -0.975 -3.646 -6.115) 7.185 1.507 ( 1.796 3.492 4.170) 5.728 1.562 ( 2.689 -0.758 0.678) 2.875 1.678 ( -5.652 -4.887 6.629) 9.989 1.808 ( -2.060 2.694 -5.176) 6.188 2.002 ( -0.669 1.481 5.887) 6.108 2.047 ( 0.391 -0.096 3.624) 3.646 2.192 ( 6.683 -3.191 0.716) 7.440 2.250 ( 6.328 -1.315 -6.487) 9.157 2.455 ( -3.233 -4.302 1.696) 5.642 2.540 ( -6.317 -7.073 -5.788) 11.110 2.737 ( -2.598 8.865 4.200) 10.148 2.849 ( 0.199 7.699 -6.051) 9.794 3.158 ( -1.003 -1.175 1.855) 2.414 3.189 ( 1.476 -2.536 -0.704) 3.017 3.704 ( -0.910 4.359 2.941) 5.337 3.765 ( -5.197 -1.000 -3.179) 6.174 3.849 ( 3.230 0.941 5.707) 6.625 3.892 ( -3.039 1.805 4.821) 5.978 3.938 ( -4.829 3.896 -3.865) 7.310 4.029 ( 1.619 0.891 -6.969) 7.210 4.215 ( 3.145 -1.324 2.345) 4.140 4.259 ( 2.599 -1.084 -2.062) 3.490 4.425 ( 1.742 -1.928 4.528) 5.220 4.496 ( 1.468 -1.495 -2.243) 3.069 4.781 ( 2.681 -4.270 2.886) 5.809 4.825 ( 1.906 -4.788 -1.496) 5.366 5.057 ( 1.508 2.401 2.712) 3.923 5.118 ( 1.207 2.882 -2.953) 4.299 5.434 ( 1.921 -2.373 1.379) 3.350 5.504 ( 2.060 -1.827 -5.040) 5.743 5.804 ( 1.918 0.231 5.015) 5.374 5.872 ( 2.386 -1.564 -1.383) 3.170 6.554 ( -3.109 3.691 10.201) 11.285 6.761 ( -7.581 10.039 -9.233) 15.604 7.395 ( 0.504 -2.265 0.547) 2.384 7.474 ( 0.413 -5.609 -7.574) 9.434 7.813 ( -1.462 2.783 6.025) 6.796 7.928 ( -3.066 2.890 -4.188) 5.940 8.102 ( 2.606 -0.933 8.103) 8.563 8.275 ( 1.427 -2.140 -7.614) 8.037 8.503 ( -9.450 -0.309 0.744) 9.484 8.528 ( -8.883 -0.270 -1.554) 9.022 9.021 ( 6.400 -0.183 8.008) 10.253 9.177 ( 5.661 1.091 -7.400) 9.381 9.641 ( 5.822 -3.503 6.024) 9.081 9.747 ( 2.517 -0.496 -3.006) 3.952 10.462 ( -5.084 6.132 3.191) 8.581 10.556 ( -6.249 9.125 -4.777) 12.047 11.154 ( 0.637 -6.985 2.412) 7.417 11.209 ( -2.094 -7.914 -2.264) 8.493 11.367 ( 2.345 0.128 3.957) 4.602 11.449 ( 2.216 -2.068 -3.024) 4.282 11.641 ( -3.112 2.198 3.750) 5.346 11.695 ( -2.267 0.746 -0.804) 2.519 11.768 ( -1.660 1.540 -1.389) 2.657 11.819 ( -2.996 -2.035 -4.954) 6.137 12.388 ( 7.111 0.255 3.585) 7.968 12.430 ( 7.779 0.783 -0.575) 7.840 14.453 ( -0.854 0.001 0.534) 1.007 14.464 ( -1.224 0.327 -0.502) 1.363 15.295 ( 0.680 -0.296 3.237) 3.321 15.307 ( 1.382 -0.314 1.693) 2.207 15.621 ( -2.481 1.071 1.562) 3.121 15.734 ( -0.613 -0.507 -8.830) 8.866 21.590 ( -0.388 0.264 1.536) 1.606 21.628 ( -0.638 0.739 -1.199) 1.546 21.773 ( -0.645 -0.278 -0.733) 1.015 21.820 ( -0.592 -1.751 -4.428) 4.798 22.056 ( 2.848 -1.207 10.460) 10.908 22.280 ( 1.917 -0.006 -11.625) 11.782 22.888 ( -9.213 1.144 5.780) 10.936 22.990 ( -7.007 1.014 -4.121) 8.192 23.146 ( 1.460 0.335 2.090) 2.572 23.182 ( 1.091 1.434 -1.545) 2.374 23.728 ( 7.200 1.971 8.852) 11.579 23.873 ( 9.521 1.503 -5.685) 11.191 24.516 ( 4.134 -4.168 3.475) 6.822 24.570 ( 2.341 -2.274 -1.830) 3.742 25.578 ( -2.512 1.797 2.045) 3.704 25.621 ( -3.515 3.504 -2.102) 5.390 25.829 ( 1.128 -1.647 4.188) 4.639 25.918 ( 1.474 -2.044 -4.388) 5.061 ======================= Grid point 160 (34/36) ======================= q-point: (-0.38 0.12 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( -1.904 -0.671 4.078) 4.551 1.157 ( -3.043 -1.255 -3.914) 5.114 1.426 ( -6.900 -6.907 5.976) 11.447 1.477 ( -9.286 -1.033 3.136) 9.856 1.632 ( -3.460 0.538 -0.147) 3.504 1.745 ( -3.062 0.897 -6.580) 7.313 2.024 ( 2.216 -0.352 8.840) 9.120 2.100 ( 1.319 3.901 3.059) 5.130 2.251 ( -0.029 -5.685 0.169) 5.687 2.304 ( 0.045 -0.597 -4.591) 4.629 2.438 ( 5.706 -1.887 -1.219) 6.133 2.471 ( 8.479 1.997 -6.059) 10.611 2.786 ( -0.872 7.508 5.603) 9.409 2.900 ( -0.861 1.604 -3.981) 4.378 3.120 ( -0.967 -2.306 0.524) 2.555 3.148 ( 0.034 -4.473 -2.220) 4.994 3.657 ( -5.598 0.601 2.256) 6.065 3.689 ( -3.726 1.372 0.694) 4.031 3.809 ( -4.131 -0.426 2.347) 4.770 3.866 ( -3.715 2.845 -3.718) 5.976 4.000 ( 1.479 2.918 2.361) 4.034 4.076 ( 0.917 -1.047 -4.562) 4.770 4.243 ( 3.410 -0.865 2.756) 4.468 4.293 ( 3.049 -1.029 -2.130) 3.859 4.438 ( 1.275 -0.366 4.424) 4.619 4.514 ( 2.268 -1.068 -2.761) 3.730 4.783 ( -1.115 -3.019 1.004) 3.372 4.790 ( -0.977 -0.989 0.429) 1.455 5.166 ( 8.178 1.774 2.713) 8.797 5.220 ( 6.904 2.681 -2.246) 7.740 5.492 ( 6.111 0.848 1.466) 6.341 5.553 ( 5.163 -0.338 -4.040) 6.565 5.864 ( 4.417 -0.177 5.201) 6.826 5.920 ( 4.635 -1.248 -0.109) 4.801 6.508 ( -4.785 1.194 9.308) 10.534 6.705 ( -8.442 6.567 -9.217) 14.119 7.354 ( -2.574 -2.609 -1.088) 3.823 7.389 ( -2.197 -4.236 -5.113) 6.993 7.825 ( -2.315 2.051 3.213) 4.460 7.897 ( -4.873 2.371 -3.141) 6.264 8.129 ( 1.623 -2.413 6.611) 7.223 8.260 ( -1.520 -2.328 -4.935) 5.665 8.296 ( -9.777 -0.809 0.744) 9.838 8.320 ( -9.034 -0.575 -2.165) 9.308 9.145 ( 6.093 0.740 8.706) 10.651 9.292 ( 5.241 0.485 -5.922) 7.923 9.769 ( 9.848 -0.825 2.840) 10.282 9.834 ( 6.181 1.141 -2.473) 6.754 10.408 ( -4.985 2.469 3.139) 6.387 10.506 ( -6.585 4.446 -5.073) 9.426 11.076 ( -4.407 -4.931 1.007) 6.689 11.090 ( -0.637 -6.146 -0.638) 6.212 11.416 ( 0.783 2.668 1.243) 3.045 11.454 ( -2.564 3.752 -1.808) 4.891 11.592 ( -5.738 -2.123 3.163) 6.887 11.601 ( -3.342 -1.789 3.647) 5.260 11.693 ( -6.111 -4.983 -4.290) 8.976 11.724 ( -4.993 1.773 -5.279) 7.479 12.614 ( 14.465 2.414 3.474) 15.071 12.658 ( 13.709 2.350 -0.482) 13.917 14.428 ( -1.455 -0.241 0.314) 1.508 14.434 ( -1.842 -0.149 -0.204) 1.859 15.314 ( 1.171 0.231 3.066) 3.291 15.340 ( 1.962 0.194 0.909) 2.171 15.558 ( -4.363 -0.419 2.141) 4.878 15.694 ( -3.452 -0.751 -10.860) 11.420 21.582 ( -0.356 -0.513 2.301) 2.384 21.622 ( -0.450 0.646 -1.676) 1.851 21.749 ( -1.879 0.345 -2.320) 3.005 21.771 ( -2.276 -2.047 -4.281) 5.263 22.130 ( 5.353 0.469 10.123) 11.461 22.339 ( 3.756 0.702 -10.513) 11.186 22.695 ( -10.424 -1.013 6.652) 12.407 22.825 ( -9.547 -0.926 -6.247) 11.447 23.188 ( 1.994 0.525 1.588) 2.602 23.212 ( 0.976 0.579 -0.725) 1.347 23.979 ( 15.883 3.976 12.596) 20.658 24.160 ( 16.928 3.974 -6.138) 18.440 24.561 ( 4.390 -2.465 2.925) 5.823 24.610 ( 3.829 -0.810 -1.762) 4.292 25.539 ( -2.652 0.113 2.330) 3.532 25.586 ( -3.493 2.411 -2.237) 4.797 25.820 ( -0.920 -1.123 4.422) 4.654 25.916 ( -0.106 -1.238 -4.783) 4.942 ======================= Grid point 165 (35/36) ======================= q-point: ( 0.25 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( -0.302 -6.144 10.918) 12.532 1.210 ( 1.730 0.717 -5.159) 5.488 1.437 ( -2.033 6.228 1.529) 6.728 1.508 ( -1.993 -0.342 -3.750) 4.260 1.702 ( 4.290 1.575 8.761) 9.882 1.838 ( -0.991 1.904 -3.250) 3.895 2.026 ( 1.762 1.383 9.197) 9.466 2.100 ( 0.118 -8.741 1.238) 8.829 2.151 ( -5.045 -5.922 -1.720) 7.967 2.194 ( -1.005 2.944 -1.995) 3.696 2.409 ( -0.549 1.633 -0.343) 1.757 2.477 ( 4.788 0.852 -5.492) 7.336 2.888 ( 1.588 2.930 1.366) 3.602 2.918 ( 0.015 2.862 -1.467) 3.216 3.091 ( -1.198 2.596 1.332) 3.154 3.159 ( 1.637 -1.096 -4.627) 5.029 3.728 ( -0.525 4.352 3.321) 5.500 3.757 ( 0.866 1.400 3.178) 3.579 3.880 ( 0.231 0.690 2.133) 2.254 3.973 ( 5.649 -1.085 3.507) 6.737 3.992 ( -0.311 -0.469 -5.280) 5.310 4.053 ( 2.673 -1.703 -3.375) 4.629 4.179 ( -2.320 1.267 1.847) 3.224 4.213 ( -4.027 0.138 -1.895) 4.453 4.407 ( -1.266 -1.999 1.510) 2.807 4.445 ( -2.577 -1.664 -2.325) 3.849 4.731 ( -1.313 -3.746 2.716) 4.809 4.766 ( -1.265 -3.408 -0.757) 3.713 5.092 ( -0.664 -0.722 2.796) 2.963 5.155 ( -0.939 -1.580 -2.813) 3.360 5.412 ( -1.241 -3.679 -0.255) 3.891 5.467 ( -1.984 -3.375 -5.168) 6.484 5.811 ( -0.667 -0.868 3.861) 4.013 5.849 ( -1.415 -1.659 0.215) 2.191 6.606 ( 2.049 3.971 14.157) 14.846 6.908 ( 4.844 6.757 -14.566) 16.772 7.353 ( -1.703 1.798 -0.578) 2.543 7.383 ( 0.621 -0.966 -4.130) 4.286 7.880 ( 2.581 0.039 6.530) 7.022 7.995 ( 3.044 0.728 -1.585) 3.509 8.065 ( -2.657 -0.358 5.158) 5.814 8.224 ( -2.282 -1.240 -7.478) 7.916 8.513 ( 7.278 10.682 0.669) 12.943 8.532 ( 6.633 10.064 -1.255) 12.119 9.012 ( -4.852 -6.654 8.404) 11.766 9.164 ( -5.238 -5.807 -7.079) 10.548 9.604 ( -3.416 -6.251 6.488) 9.635 9.744 ( -1.530 -4.008 -5.591) 7.047 10.548 ( 3.296 7.558 5.890) 10.133 10.683 ( 3.832 9.146 -6.039) 11.611 11.071 ( 2.168 -1.454 1.223) 2.883 11.101 ( 1.556 -0.306 -1.509) 2.189 11.381 ( -1.585 -4.883 3.169) 6.033 11.429 ( -3.464 -4.550 -0.763) 5.769 11.661 ( 1.045 3.567 2.728) 4.611 11.684 ( 2.482 5.403 0.080) 5.946 11.763 ( 0.321 5.729 -2.825) 6.395 11.808 ( 2.524 1.085 -4.848) 5.572 12.391 ( -5.000 -8.701 3.981) 10.796 12.441 ( -5.167 -9.161 -0.941) 10.559 14.453 ( 0.621 1.063 0.725) 1.429 14.468 ( 0.853 1.487 -0.660) 1.837 15.293 ( -0.483 -1.093 2.888) 3.125 15.304 ( -0.899 -1.706 2.262) 2.972 15.632 ( 1.733 3.521 0.618) 3.972 15.728 ( 0.390 0.475 -8.274) 8.296 21.595 ( 0.572 1.186 3.004) 3.280 21.631 ( -0.018 0.500 -0.347) 0.609 21.776 ( 0.147 1.098 -2.753) 2.968 21.793 ( 0.985 0.396 -4.168) 4.302 22.044 ( -1.888 -3.726 10.757) 11.539 22.280 ( -1.443 -2.462 -12.469) 12.791 22.901 ( 5.978 10.479 5.661) 13.327 23.009 ( 5.304 8.329 -4.918) 11.032 23.160 ( -0.258 -1.741 2.403) 2.979 23.197 ( -0.759 -0.628 -1.219) 1.568 23.750 ( -5.673 -8.855 8.998) 13.840 23.890 ( -7.274 -11.922 -5.100) 14.868 24.456 ( -2.581 -3.691 4.493) 6.362 24.538 ( -1.588 -2.910 -3.454) 4.788 25.611 ( 2.440 3.524 3.306) 5.413 25.678 ( 2.725 3.495 -3.232) 5.485 25.800 ( -1.210 -1.612 3.906) 4.396 25.882 ( -1.552 -2.046 -3.959) 4.719 ======================= Grid point 166 (36/36) ======================= q-point: ( 0.38 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 5.87e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( 2.431 -5.668 13.630) 14.960 1.207 ( 0.637 -2.192 -7.641) 7.975 1.486 ( 1.613 2.117 0.769) 2.771 1.512 ( 0.540 -2.017 -1.710) 2.699 1.765 ( -4.394 3.043 6.048) 8.071 1.827 ( 1.945 5.380 0.119) 5.722 1.960 ( 0.936 -9.305 2.429) 9.662 2.011 ( 4.325 -6.971 -2.284) 8.516 2.130 ( -3.514 6.608 7.049) 10.281 2.233 ( -0.164 0.889 -0.156) 0.918 2.431 ( 0.758 0.076 0.743) 1.064 2.518 ( 1.415 -5.229 -5.800) 7.937 2.904 ( -3.999 7.453 0.976) 8.514 2.945 ( -2.242 4.201 -2.467) 5.363 3.119 ( 2.074 -2.342 0.649) 3.195 3.166 ( 0.026 -0.720 -3.690) 3.760 3.754 ( -0.717 3.486 3.970) 5.331 3.793 ( 2.866 1.898 7.087) 7.877 3.824 ( -2.795 -3.004 -1.272) 4.296 3.967 ( -1.140 1.500 -5.080) 5.418 4.039 ( -2.559 -1.282 -0.355) 2.885 4.048 ( 1.006 -1.610 -0.257) 1.916 4.155 ( 0.095 2.066 2.957) 3.609 4.251 ( -2.106 6.174 -4.211) 7.764 4.360 ( 1.870 -2.164 2.826) 4.021 4.424 ( 2.946 -4.664 -3.495) 6.530 4.691 ( 1.366 -3.142 2.350) 4.154 4.719 ( 2.490 -4.647 -0.406) 5.288 5.094 ( -1.539 2.861 2.290) 3.975 5.140 ( -0.307 0.495 -1.548) 1.654 5.377 ( 0.687 -1.533 -1.501) 2.253 5.426 ( 2.273 -4.032 -5.589) 7.257 5.804 ( -0.619 1.008 3.118) 3.335 5.831 ( 0.770 -0.993 0.523) 1.361 6.648 ( -1.732 3.149 15.680) 16.086 6.986 ( -4.686 7.519 -16.686) 18.892 7.355 ( 1.403 -0.605 -0.461) 1.596 7.384 ( 2.036 -4.325 -3.732) 6.064 7.896 ( -3.072 3.135 8.145) 9.253 7.992 ( 1.226 -2.140 7.416) 7.815 8.070 ( -1.942 3.532 -4.437) 5.994 8.194 ( 3.071 -4.079 -7.897) 9.404 8.669 ( -4.113 5.360 0.420) 6.769 8.682 ( -3.401 5.284 -0.844) 6.340 8.900 ( 3.129 -3.793 8.786) 10.069 9.062 ( 3.244 -4.144 -7.611) 9.253 9.536 ( 1.618 -3.034 8.077) 8.778 9.704 ( 0.593 -1.503 -6.636) 6.830 10.636 ( -3.833 7.601 7.196) 11.147 10.786 ( -5.660 11.178 -6.304) 14.025 11.081 ( 0.618 -5.100 0.824) 5.203 11.118 ( 4.106 -7.251 -2.794) 8.789 11.317 ( 0.124 -2.068 3.136) 3.759 11.347 ( 3.232 -3.102 0.196) 4.484 11.693 ( -0.543 1.127 3.656) 3.864 11.755 ( -1.364 2.869 -2.658) 4.143 11.799 ( -0.085 2.271 -1.424) 2.681 11.833 ( -0.164 -1.183 -4.371) 4.531 12.301 ( 1.127 -1.780 2.787) 3.494 12.327 ( 1.652 -3.171 0.121) 3.578 14.465 ( -0.216 0.371 0.944) 1.037 14.485 ( -0.364 0.634 -0.924) 1.179 15.282 ( 0.141 -0.552 3.034) 3.087 15.283 ( 0.475 -0.645 2.623) 2.743 15.676 ( -1.263 2.457 -1.327) 3.065 15.726 ( 0.532 -1.091 -5.891) 6.015 21.610 ( -0.741 1.247 2.639) 3.011 21.635 ( 0.261 -0.157 1.071) 1.113 21.782 ( -0.356 0.722 -2.733) 2.849 21.805 ( 0.482 -1.085 -4.122) 4.290 22.002 ( 0.899 -1.715 10.896) 11.067 22.250 ( 0.522 -0.915 -13.464) 13.505 23.062 ( -3.277 6.668 3.682) 8.292 23.101 ( -1.547 2.596 0.938) 3.164 23.147 ( -2.175 -0.823 0.429) 2.365 23.174 ( 1.416 0.568 -1.635) 2.236 23.650 ( 0.870 -1.062 4.611) 4.811 23.728 ( 3.311 -5.391 -3.012) 7.007 24.413 ( 1.833 -2.956 5.040) 6.124 24.506 ( 1.207 -2.150 -3.975) 4.678 25.662 ( -2.544 4.014 3.238) 5.750 25.728 ( -2.787 4.394 -3.047) 6.030 25.771 ( 1.880 -3.085 3.635) 5.125 25.848 ( 2.381 -3.717 -3.760) 5.798 =================== 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 3/26880 10.0 33.039 33.039 46.715 0.000 0.000 -0.000 3/26880 20.0 8.466 8.466 11.132 0.000 0.000 -0.000 3/26880 30.0 4.630 4.630 5.776 0.000 0.000 -0.000 3/26880 40.0 3.191 3.191 3.821 0.000 0.000 -0.000 3/26880 50.0 2.467 2.467 2.863 0.000 0.000 -0.000 3/26880 60.0 2.038 2.038 2.311 0.000 0.000 -0.000 3/26880 70.0 1.756 1.756 1.955 0.000 0.000 -0.000 3/26880 80.0 1.554 1.554 1.706 0.000 0.000 -0.000 3/26880 90.0 1.400 1.400 1.520 0.000 0.000 -0.000 3/26880 100.0 1.277 1.277 1.376 0.000 0.000 -0.000 3/26880 110.0 1.176 1.176 1.259 0.000 0.000 -0.000 3/26880 120.0 1.091 1.091 1.161 0.000 0.000 -0.000 3/26880 130.0 1.018 1.018 1.079 0.000 0.000 -0.000 3/26880 140.0 0.955 0.955 1.009 0.000 0.000 -0.000 3/26880 150.0 0.900 0.900 0.948 0.000 0.000 -0.000 3/26880 160.0 0.850 0.850 0.894 0.000 0.000 -0.000 3/26880 170.0 0.807 0.807 0.847 0.000 0.000 -0.000 3/26880 180.0 0.767 0.767 0.805 0.000 0.000 -0.000 3/26880 190.0 0.732 0.732 0.767 0.000 0.000 -0.000 3/26880 200.0 0.700 0.700 0.733 0.000 0.000 -0.000 3/26880 210.0 0.670 0.670 0.703 0.000 0.000 -0.000 3/26880 220.0 0.643 0.643 0.675 0.000 0.000 -0.000 3/26880 230.0 0.619 0.619 0.649 0.000 0.000 -0.000 3/26880 240.0 0.596 0.596 0.625 0.000 0.000 -0.000 3/26880 250.0 0.575 0.575 0.604 0.000 0.000 -0.000 3/26880 260.0 0.555 0.555 0.583 0.000 0.000 -0.000 3/26880 270.0 0.537 0.537 0.565 0.000 0.000 -0.000 3/26880 280.0 0.520 0.520 0.547 0.000 0.000 -0.000 3/26880 290.0 0.504 0.504 0.531 0.000 0.000 -0.000 3/26880 300.0 0.489 0.489 0.515 0.000 0.000 -0.000 3/26880 310.0 0.475 0.475 0.501 0.000 0.000 -0.000 3/26880 320.0 0.462 0.462 0.487 0.000 0.000 -0.000 3/26880 330.0 0.450 0.450 0.474 0.000 0.000 -0.000 3/26880 340.0 0.438 0.438 0.462 0.000 0.000 -0.000 3/26880 350.0 0.426 0.426 0.451 0.000 0.000 -0.000 3/26880 360.0 0.416 0.416 0.440 0.000 0.000 -0.000 3/26880 370.0 0.406 0.406 0.429 0.000 0.000 -0.000 3/26880 380.0 0.396 0.396 0.419 0.000 0.000 -0.000 3/26880 390.0 0.387 0.387 0.410 0.000 0.000 -0.000 3/26880 400.0 0.378 0.378 0.401 0.000 0.000 -0.000 3/26880 410.0 0.370 0.370 0.392 0.000 0.000 -0.000 3/26880 420.0 0.362 0.362 0.384 0.000 0.000 -0.000 3/26880 430.0 0.354 0.354 0.376 0.000 0.000 -0.000 3/26880 440.0 0.347 0.347 0.368 0.000 0.000 -0.000 3/26880 450.0 0.340 0.340 0.361 0.000 0.000 -0.000 3/26880 460.0 0.333 0.333 0.354 0.000 0.000 -0.000 3/26880 470.0 0.326 0.326 0.347 0.000 0.000 -0.000 3/26880 480.0 0.320 0.320 0.340 0.000 0.000 -0.000 3/26880 490.0 0.314 0.314 0.334 0.000 0.000 -0.000 3/26880 500.0 0.308 0.308 0.328 0.000 0.000 -0.000 3/26880 510.0 0.303 0.303 0.322 0.000 0.000 -0.000 3/26880 520.0 0.297 0.297 0.316 0.000 0.000 -0.000 3/26880 530.0 0.292 0.292 0.311 0.000 0.000 -0.000 3/26880 540.0 0.287 0.287 0.306 0.000 0.000 -0.000 3/26880 550.0 0.282 0.282 0.301 0.000 0.000 -0.000 3/26880 560.0 0.277 0.277 0.296 0.000 0.000 -0.000 3/26880 570.0 0.273 0.273 0.291 0.000 0.000 -0.000 3/26880 580.0 0.268 0.268 0.286 0.000 0.000 -0.000 3/26880 590.0 0.264 0.264 0.282 0.000 0.000 -0.000 3/26880 600.0 0.260 0.260 0.277 0.000 0.000 -0.000 3/26880 610.0 0.256 0.256 0.273 0.000 0.000 -0.000 3/26880 620.0 0.252 0.252 0.269 0.000 0.000 -0.000 3/26880 630.0 0.248 0.248 0.265 0.000 0.000 -0.000 3/26880 640.0 0.245 0.245 0.261 0.000 0.000 -0.000 3/26880 650.0 0.241 0.241 0.257 0.000 0.000 -0.000 3/26880 660.0 0.238 0.238 0.254 0.000 0.000 -0.000 3/26880 670.0 0.234 0.234 0.250 0.000 0.000 -0.000 3/26880 680.0 0.231 0.231 0.247 0.000 0.000 -0.000 3/26880 690.0 0.228 0.228 0.243 0.000 0.000 -0.000 3/26880 700.0 0.225 0.225 0.240 0.000 0.000 -0.000 3/26880 710.0 0.222 0.222 0.237 0.000 0.000 -0.000 3/26880 720.0 0.219 0.219 0.234 0.000 0.000 -0.000 3/26880 730.0 0.216 0.216 0.231 0.000 0.000 -0.000 3/26880 740.0 0.213 0.213 0.228 0.000 0.000 -0.000 3/26880 750.0 0.210 0.210 0.225 0.000 0.000 -0.000 3/26880 760.0 0.208 0.208 0.222 0.000 0.000 -0.000 3/26880 770.0 0.205 0.205 0.219 0.000 0.000 -0.000 3/26880 780.0 0.203 0.203 0.217 0.000 0.000 -0.000 3/26880 790.0 0.200 0.200 0.214 0.000 0.000 -0.000 3/26880 800.0 0.198 0.198 0.212 0.000 0.000 -0.000 3/26880 810.0 0.195 0.195 0.209 0.000 0.000 -0.000 3/26880 820.0 0.193 0.193 0.207 0.000 0.000 -0.000 3/26880 830.0 0.191 0.191 0.204 0.000 0.000 -0.000 3/26880 840.0 0.189 0.189 0.202 0.000 0.000 -0.000 3/26880 850.0 0.187 0.187 0.200 0.000 0.000 -0.000 3/26880 860.0 0.184 0.184 0.197 0.000 0.000 -0.000 3/26880 870.0 0.182 0.182 0.195 0.000 0.000 -0.000 3/26880 880.0 0.180 0.180 0.193 0.000 0.000 -0.000 3/26880 890.0 0.178 0.178 0.191 0.000 0.000 -0.000 3/26880 900.0 0.176 0.176 0.189 0.000 0.000 -0.000 3/26880 910.0 0.175 0.175 0.187 0.000 0.000 -0.000 3/26880 920.0 0.173 0.173 0.185 0.000 0.000 -0.000 3/26880 930.0 0.171 0.171 0.183 0.000 0.000 -0.000 3/26880 940.0 0.169 0.169 0.181 0.000 0.000 -0.000 3/26880 950.0 0.167 0.167 0.179 0.000 0.000 -0.000 3/26880 960.0 0.166 0.166 0.178 0.000 0.000 -0.000 3/26880 970.0 0.164 0.164 0.176 0.000 0.000 -0.000 3/26880 980.0 0.162 0.162 0.174 0.000 0.000 -0.000 3/26880 990.0 0.161 0.161 0.172 0.000 0.000 -0.000 3/26880 1000.0 0.159 0.159 0.171 0.000 0.000 -0.000 3/26880 Thermal conductivity related properties were written into "kappa-m885.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:58:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|