----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:01:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/n (85) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.987519730000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.987519730000001 0.000000000000000 c 0.000000000000000 0.000000000000000 7.401103900000000 Atomic positions (fractional): *1 S 0.74433362968946 0.44401894037543 0.13057683382389 32.065 2 S 0.05598105962456 0.24433362968946 0.13057683382389 32.065 3 S 0.94401894037543 0.75566637031054 0.13057683382389 32.065 4 S 0.25566637031054 0.55598105962457 0.13057683382389 32.065 5 S 0.75566637031054 0.05598105962456 0.86942316617611 32.065 6 S 0.44401894037543 0.25566637031054 0.86942316617611 32.065 7 S 0.55598105962457 0.74433362968946 0.86942316617611 32.065 8 S 0.24433362968946 0.94401894037543 0.86942316617611 32.065 *9 S 0.75675407500652 0.06115592292606 0.37036556345318 32.065 10 S 0.43884407707394 0.25675407500651 0.37036556345318 32.065 11 S 0.56115592292606 0.74324592499348 0.37036556345318 32.065 12 S 0.24324592499348 0.93884407707394 0.37036556345318 32.065 13 S 0.74324592499348 0.43884407707394 0.62963443654681 32.065 14 S 0.06115592292606 0.24324592499348 0.62963443654681 32.065 15 S 0.93884407707394 0.75675407500652 0.62963443654681 32.065 16 S 0.25675407500651 0.56115592292606 0.62963443654681 32.065 *17 Cu 0.75000000000000 0.25000000000000 0.00000000000000 63.546 18 Cu 0.25000000000000 0.25000000000000 0.00000000000000 63.546 19 Cu 0.75000000000000 0.75000000000000 0.00000000000000 63.546 20 Cu 0.25000000000000 0.75000000000000 0.00000000000000 63.546 *21 Cu 0.22340910903977 0.19763990402993 0.34697208128924 63.546 22 Cu 0.30236009597007 0.72340910903977 0.34697208128924 63.546 23 Cu 0.69763990402993 0.27659089096023 0.34697208128924 63.546 24 Cu 0.77659089096023 0.80236009597007 0.34697208128924 63.546 25 Cu 0.27659089096023 0.30236009597007 0.65302791871076 63.546 26 Cu 0.19763990402993 0.77659089096023 0.65302791871076 63.546 27 Cu 0.80236009597007 0.22340910903977 0.65302791871076 63.546 28 Cu 0.72340910903977 0.69763990402993 0.65302791871076 63.546 *29 Cu 0.47606202790513 0.63113228846726 0.12100783921914 63.546 30 Cu 0.86886771153274 0.97606202790513 0.12100783921914 63.546 31 Cu 0.13113228846726 0.02393797209487 0.12100783921914 63.546 32 Cu 0.52393797209487 0.36886771153274 0.12100783921914 63.546 33 Cu 0.02393797209487 0.86886771153274 0.87899216078085 63.546 34 Cu 0.63113228846726 0.52393797209487 0.87899216078085 63.546 35 Cu 0.36886771153274 0.47606202790513 0.87899216078085 63.546 36 Cu 0.97606202790513 0.13113228846726 0.87899216078085 63.546 *37 Cu 0.03157091204100 0.86300169485270 0.38320718255408 63.546 38 Cu 0.63699830514730 0.53157091204100 0.38320718255408 63.546 39 Cu 0.36300169485270 0.46842908795900 0.38320718255408 63.546 40 Cu 0.96842908795900 0.13699830514730 0.38320718255408 63.546 41 Cu 0.46842908795900 0.63699830514730 0.61679281744592 63.546 42 Cu 0.86300169485270 0.96842908795900 0.61679281744592 63.546 43 Cu 0.13699830514730 0.03157091204100 0.61679281744592 63.546 44 Cu 0.53157091204100 0.36300169485270 0.61679281744592 63.546 *45 Tl 0.00000000000000 0.50000000000000 0.37916344826400 204.383 46 Tl 0.50000000000000 0.00000000000000 0.62083655173601 204.383 *47 Tl 0.00000000000000 0.50000000000000 0.87966369040743 204.383 48 Tl 0.50000000000000 0.00000000000000 0.12033630959257 204.383 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.987519730000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.987519730000001 0.000000000000000 c 0.000000000000000 0.000000000000000 7.401103900000000 Atomic positions (fractional): *1 S 0.74433362968946 0.44401894037543 0.13057683382389 32.065 > 1 2 S 0.05598105962456 0.24433362968946 0.13057683382389 32.065 > 2 3 S 0.94401894037543 0.75566637031054 0.13057683382389 32.065 > 3 4 S 0.25566637031054 0.55598105962457 0.13057683382389 32.065 > 4 5 S 0.75566637031054 0.05598105962456 0.86942316617611 32.065 > 5 6 S 0.44401894037543 0.25566637031054 0.86942316617611 32.065 > 6 7 S 0.55598105962457 0.74433362968946 0.86942316617611 32.065 > 7 8 S 0.24433362968946 0.94401894037543 0.86942316617611 32.065 > 8 *9 S 0.75675407500652 0.06115592292606 0.37036556345318 32.065 > 9 10 S 0.43884407707394 0.25675407500651 0.37036556345318 32.065 > 10 11 S 0.56115592292606 0.74324592499348 0.37036556345318 32.065 > 11 12 S 0.24324592499348 0.93884407707394 0.37036556345318 32.065 > 12 13 S 0.74324592499348 0.43884407707394 0.62963443654681 32.065 > 13 14 S 0.06115592292606 0.24324592499348 0.62963443654681 32.065 > 14 15 S 0.93884407707394 0.75675407500652 0.62963443654681 32.065 > 15 16 S 0.25675407500651 0.56115592292606 0.62963443654681 32.065 > 16 *17 Cu 0.75000000000000 0.25000000000000 0.00000000000000 63.546 > 17 18 Cu 0.25000000000000 0.25000000000000 0.00000000000000 63.546 > 18 19 Cu 0.75000000000000 0.75000000000000 0.00000000000000 63.546 > 19 20 Cu 0.25000000000000 0.75000000000000 0.00000000000000 63.546 > 20 *21 Cu 0.22340910903977 0.19763990402993 0.34697208128924 63.546 > 21 22 Cu 0.30236009597007 0.72340910903977 0.34697208128924 63.546 > 22 23 Cu 0.69763990402993 0.27659089096023 0.34697208128924 63.546 > 23 24 Cu 0.77659089096023 0.80236009597007 0.34697208128924 63.546 > 24 25 Cu 0.27659089096023 0.30236009597007 0.65302791871076 63.546 > 25 26 Cu 0.19763990402993 0.77659089096023 0.65302791871076 63.546 > 26 27 Cu 0.80236009597007 0.22340910903977 0.65302791871076 63.546 > 27 28 Cu 0.72340910903977 0.69763990402993 0.65302791871076 63.546 > 28 *29 Cu 0.47606202790513 0.63113228846726 0.12100783921914 63.546 > 29 30 Cu 0.86886771153274 0.97606202790513 0.12100783921914 63.546 > 30 31 Cu 0.13113228846726 0.02393797209487 0.12100783921914 63.546 > 31 32 Cu 0.52393797209487 0.36886771153274 0.12100783921914 63.546 > 32 33 Cu 0.02393797209487 0.86886771153274 0.87899216078085 63.546 > 33 34 Cu 0.63113228846726 0.52393797209487 0.87899216078085 63.546 > 34 35 Cu 0.36886771153274 0.47606202790513 0.87899216078085 63.546 > 35 36 Cu 0.97606202790513 0.13113228846726 0.87899216078085 63.546 > 36 *37 Cu 0.03157091204100 0.86300169485270 0.38320718255408 63.546 > 37 38 Cu 0.63699830514730 0.53157091204100 0.38320718255408 63.546 > 38 39 Cu 0.36300169485270 0.46842908795900 0.38320718255408 63.546 > 39 40 Cu 0.96842908795900 0.13699830514730 0.38320718255408 63.546 > 40 41 Cu 0.46842908795900 0.63699830514730 0.61679281744592 63.546 > 41 42 Cu 0.86300169485270 0.96842908795900 0.61679281744592 63.546 > 42 43 Cu 0.13699830514730 0.03157091204100 0.61679281744592 63.546 > 43 44 Cu 0.53157091204100 0.36300169485270 0.61679281744592 63.546 > 44 *45 Tl 0.00000000000000 0.50000000000000 0.37916344826400 204.383 > 45 46 Tl 0.50000000000000 0.00000000000000 0.62083655173601 204.383 > 46 *47 Tl 0.00000000000000 0.50000000000000 0.87966369040743 204.383 > 47 48 Tl 0.50000000000000 0.00000000000000 0.12033630959257 204.383 > 48 -------------------------------- super cell -------------------------------- Lattice vectors: a 9.987519730000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.987519730000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.802207800000000 Atomic positions (fractional): *1 S 0.74433362968946 0.44401894037543 0.06528841691195 32.065 > 1 2 S 0.74433362968946 0.44401894037543 0.56528841691195 32.065 > 1 3 S 0.05598105962456 0.24433362968946 0.06528841691195 32.065 > 2 4 S 0.05598105962456 0.24433362968946 0.56528841691195 32.065 > 2 5 S 0.94401894037543 0.75566637031054 0.06528841691195 32.065 > 3 6 S 0.94401894037543 0.75566637031054 0.56528841691195 32.065 > 3 7 S 0.25566637031054 0.55598105962457 0.06528841691195 32.065 > 4 8 S 0.25566637031054 0.55598105962457 0.56528841691195 32.065 > 4 9 S 0.75566637031054 0.05598105962456 0.43471158308805 32.065 > 5 10 S 0.75566637031054 0.05598105962456 0.93471158308805 32.065 > 5 11 S 0.44401894037543 0.25566637031054 0.43471158308805 32.065 > 6 12 S 0.44401894037543 0.25566637031054 0.93471158308805 32.065 > 6 13 S 0.55598105962457 0.74433362968946 0.43471158308805 32.065 > 7 14 S 0.55598105962457 0.74433362968946 0.93471158308805 32.065 > 7 15 S 0.24433362968946 0.94401894037543 0.43471158308805 32.065 > 8 16 S 0.24433362968946 0.94401894037543 0.93471158308805 32.065 > 8 *17 S 0.75675407500652 0.06115592292606 0.18518278172659 32.065 > 9 18 S 0.75675407500652 0.06115592292606 0.68518278172659 32.065 > 9 19 S 0.43884407707394 0.25675407500651 0.18518278172659 32.065 > 10 20 S 0.43884407707394 0.25675407500651 0.68518278172659 32.065 > 10 21 S 0.56115592292606 0.74324592499348 0.18518278172659 32.065 > 11 22 S 0.56115592292606 0.74324592499348 0.68518278172659 32.065 > 11 23 S 0.24324592499348 0.93884407707394 0.18518278172659 32.065 > 12 24 S 0.24324592499348 0.93884407707394 0.68518278172659 32.065 > 12 25 S 0.74324592499348 0.43884407707394 0.31481721827341 32.065 > 13 26 S 0.74324592499348 0.43884407707394 0.81481721827341 32.065 > 13 27 S 0.06115592292606 0.24324592499348 0.31481721827341 32.065 > 14 28 S 0.06115592292606 0.24324592499348 0.81481721827341 32.065 > 14 29 S 0.93884407707394 0.75675407500652 0.31481721827341 32.065 > 15 30 S 0.93884407707394 0.75675407500652 0.81481721827341 32.065 > 15 31 S 0.25675407500651 0.56115592292606 0.31481721827341 32.065 > 16 32 S 0.25675407500651 0.56115592292606 0.81481721827341 32.065 > 16 *33 Cu 0.75000000000000 0.25000000000000 0.00000000000000 63.546 > 17 34 Cu 0.75000000000000 0.25000000000000 0.50000000000000 63.546 > 17 35 Cu 0.25000000000000 0.25000000000000 0.00000000000000 63.546 > 18 36 Cu 0.25000000000000 0.25000000000000 0.50000000000000 63.546 > 18 37 Cu 0.75000000000000 0.75000000000000 0.00000000000000 63.546 > 19 38 Cu 0.75000000000000 0.75000000000000 0.50000000000000 63.546 > 19 39 Cu 0.25000000000000 0.75000000000000 0.00000000000000 63.546 > 20 40 Cu 0.25000000000000 0.75000000000000 0.50000000000000 63.546 > 20 *41 Cu 0.22340910903977 0.19763990402993 0.17348604064462 63.546 > 21 42 Cu 0.22340910903977 0.19763990402993 0.67348604064462 63.546 > 21 43 Cu 0.30236009597007 0.72340910903977 0.17348604064462 63.546 > 22 44 Cu 0.30236009597007 0.72340910903977 0.67348604064462 63.546 > 22 45 Cu 0.69763990402993 0.27659089096023 0.17348604064462 63.546 > 23 46 Cu 0.69763990402993 0.27659089096023 0.67348604064462 63.546 > 23 47 Cu 0.77659089096023 0.80236009597007 0.17348604064462 63.546 > 24 48 Cu 0.77659089096023 0.80236009597007 0.67348604064462 63.546 > 24 49 Cu 0.27659089096023 0.30236009597007 0.32651395935538 63.546 > 25 50 Cu 0.27659089096023 0.30236009597007 0.82651395935538 63.546 > 25 51 Cu 0.19763990402993 0.77659089096023 0.32651395935538 63.546 > 26 52 Cu 0.19763990402993 0.77659089096023 0.82651395935538 63.546 > 26 53 Cu 0.80236009597007 0.22340910903977 0.32651395935538 63.546 > 27 54 Cu 0.80236009597007 0.22340910903977 0.82651395935538 63.546 > 27 55 Cu 0.72340910903977 0.69763990402993 0.32651395935538 63.546 > 28 56 Cu 0.72340910903977 0.69763990402993 0.82651395935538 63.546 > 28 *57 Cu 0.47606202790513 0.63113228846726 0.06050391960957 63.546 > 29 58 Cu 0.47606202790513 0.63113228846726 0.56050391960957 63.546 > 29 59 Cu 0.86886771153274 0.97606202790513 0.06050391960957 63.546 > 30 60 Cu 0.86886771153274 0.97606202790513 0.56050391960957 63.546 > 30 61 Cu 0.13113228846726 0.02393797209487 0.06050391960957 63.546 > 31 62 Cu 0.13113228846726 0.02393797209487 0.56050391960957 63.546 > 31 63 Cu 0.52393797209487 0.36886771153274 0.06050391960957 63.546 > 32 64 Cu 0.52393797209487 0.36886771153274 0.56050391960957 63.546 > 32 65 Cu 0.02393797209487 0.86886771153274 0.43949608039043 63.546 > 33 66 Cu 0.02393797209487 0.86886771153274 0.93949608039043 63.546 > 33 67 Cu 0.63113228846726 0.52393797209487 0.43949608039043 63.546 > 34 68 Cu 0.63113228846726 0.52393797209487 0.93949608039043 63.546 > 34 69 Cu 0.36886771153274 0.47606202790513 0.43949608039043 63.546 > 35 70 Cu 0.36886771153274 0.47606202790513 0.93949608039043 63.546 > 35 71 Cu 0.97606202790513 0.13113228846726 0.43949608039043 63.546 > 36 72 Cu 0.97606202790513 0.13113228846726 0.93949608039043 63.546 > 36 *73 Cu 0.03157091204100 0.86300169485270 0.19160359127704 63.546 > 37 74 Cu 0.03157091204100 0.86300169485270 0.69160359127704 63.546 > 37 75 Cu 0.63699830514730 0.53157091204100 0.19160359127704 63.546 > 38 76 Cu 0.63699830514730 0.53157091204100 0.69160359127704 63.546 > 38 77 Cu 0.36300169485270 0.46842908795900 0.19160359127704 63.546 > 39 78 Cu 0.36300169485270 0.46842908795900 0.69160359127704 63.546 > 39 79 Cu 0.96842908795900 0.13699830514730 0.19160359127704 63.546 > 40 80 Cu 0.96842908795900 0.13699830514730 0.69160359127704 63.546 > 40 81 Cu 0.46842908795900 0.63699830514730 0.30839640872296 63.546 > 41 82 Cu 0.46842908795900 0.63699830514730 0.80839640872296 63.546 > 41 83 Cu 0.86300169485270 0.96842908795900 0.30839640872296 63.546 > 42 84 Cu 0.86300169485270 0.96842908795900 0.80839640872296 63.546 > 42 85 Cu 0.13699830514730 0.03157091204100 0.30839640872296 63.546 > 43 86 Cu 0.13699830514730 0.03157091204100 0.80839640872296 63.546 > 43 87 Cu 0.53157091204100 0.36300169485270 0.30839640872296 63.546 > 44 88 Cu 0.53157091204100 0.36300169485270 0.80839640872296 63.546 > 44 *89 Tl 0.00000000000000 0.50000000000000 0.18958172413200 204.383 > 45 90 Tl 0.00000000000000 0.50000000000000 0.68958172413200 204.383 > 45 91 Tl 0.50000000000000 0.00000000000000 0.31041827586800 204.383 > 46 92 Tl 0.50000000000000 0.00000000000000 0.81041827586800 204.383 > 46 *93 Tl 0.00000000000000 0.50000000000000 0.43983184520372 204.383 > 47 94 Tl 0.00000000000000 0.50000000000000 0.93983184520372 204.383 > 47 95 Tl 0.50000000000000 0.00000000000000 0.06016815479628 204.383 > 48 96 Tl 0.50000000000000 0.00000000000000 0.56016815479628 204.383 > 48 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 14.8908062 -0.0000117 0.0000000 0.0000117 14.8908062 0.0000000 0.0000000 0.0000000 19.8823539 -------------------------- Born effective charges -------------------------- 1 S -2.2832047 -0.0224360 0.0159901 0.1071473 -1.4405566 0.1728891 0.1432059 0.2644082 -2.5199523 2 S -1.4405566 -0.1071473 -0.1728891 0.0224360 -2.2832047 0.0159901 -0.2644082 0.1432059 -2.5199523 3 S -1.4405566 -0.1071473 0.1728891 0.0224360 -2.2832047 -0.0159901 0.2644082 -0.1432059 -2.5199523 4 S -2.2832047 -0.0224360 -0.0159901 0.1071473 -1.4405566 -0.1728891 -0.1432059 -0.2644082 -2.5199523 5 S -2.2832047 -0.0224360 0.0159901 0.1071473 -1.4405566 0.1728891 0.1432059 0.2644082 -2.5199523 6 S -1.4405566 -0.1071473 -0.1728891 0.0224360 -2.2832047 0.0159901 -0.2644082 0.1432059 -2.5199523 7 S -1.4405566 -0.1071473 0.1728891 0.0224360 -2.2832047 -0.0159901 0.2644082 -0.1432059 -2.5199523 8 S -2.2832047 -0.0224360 -0.0159901 0.1071473 -1.4405566 -0.1728891 -0.1432059 -0.2644082 -2.5199523 9 S -2.2954954 0.1056504 -0.0744219 0.1150959 -2.0509689 -0.2246543 -0.0846473 -0.3260246 -2.9546035 10 S -2.0509689 -0.1150959 0.2246543 -0.1056504 -2.2954954 -0.0744219 0.3260246 -0.0846473 -2.9546035 11 S -2.0509689 -0.1150959 -0.2246543 -0.1056504 -2.2954954 0.0744219 -0.3260246 0.0846473 -2.9546035 12 S -2.2954954 0.1056504 0.0744219 0.1150959 -2.0509689 0.2246543 0.0846473 0.3260246 -2.9546035 13 S -2.2954954 0.1056504 -0.0744219 0.1150959 -2.0509689 -0.2246543 -0.0846473 -0.3260246 -2.9546035 14 S -2.0509689 -0.1150959 0.2246543 -0.1056504 -2.2954954 -0.0744219 0.3260246 -0.0846473 -2.9546035 15 S -2.0509689 -0.1150959 -0.2246543 -0.1056504 -2.2954954 0.0744219 -0.3260246 0.0846473 -2.9546035 16 S -2.2954954 0.1056504 0.0744219 0.1150959 -2.0509689 0.2246543 0.0846473 0.3260246 -2.9546035 17 Cu 0.6315847 -0.4837596 0.2709753 -0.3278268 0.7575622 -0.0445718 0.2803782 0.1586815 0.5996298 18 Cu 0.7575622 0.3278268 0.0445718 0.4837596 0.6315847 0.2709753 -0.1586815 0.2803782 0.5996298 19 Cu 0.7575622 0.3278268 -0.0445718 0.4837596 0.6315847 -0.2709753 0.1586815 -0.2803782 0.5996298 20 Cu 0.6315847 -0.4837596 -0.2709753 -0.3278268 0.7575622 0.0445718 -0.2803782 -0.1586815 0.5996298 21 Cu 1.0609566 0.0919890 -0.1517387 0.2168266 0.9581949 -0.1409976 -0.0056427 -0.0959216 1.1140246 22 Cu 0.9581949 -0.2168266 0.1409976 -0.0919890 1.0609566 -0.1517387 0.0959216 -0.0056427 1.1140246 23 Cu 0.9581949 -0.2168266 -0.1409976 -0.0919890 1.0609566 0.1517387 -0.0959216 0.0056427 1.1140246 24 Cu 1.0609566 0.0919890 0.1517387 0.2168266 0.9581949 0.1409976 0.0056427 0.0959216 1.1140246 25 Cu 1.0609566 0.0919890 -0.1517387 0.2168266 0.9581949 -0.1409976 -0.0056427 -0.0959216 1.1140246 26 Cu 0.9581949 -0.2168266 0.1409976 -0.0919890 1.0609566 -0.1517387 0.0959216 -0.0056427 1.1140246 27 Cu 0.9581949 -0.2168266 -0.1409976 -0.0919890 1.0609566 0.1517387 -0.0959216 0.0056427 1.1140246 28 Cu 1.0609566 0.0919890 0.1517387 0.2168266 0.9581949 0.1409976 0.0056427 0.0959216 1.1140246 29 Cu 1.0281497 0.2616915 -0.0929286 -0.0038799 0.3641143 0.0383628 0.0513473 0.0934236 1.5182091 30 Cu 0.3641143 0.0038799 -0.0383628 -0.2616915 1.0281497 -0.0929286 -0.0934236 0.0513473 1.5182091 31 Cu 0.3641143 0.0038799 0.0383628 -0.2616915 1.0281497 0.0929286 0.0934236 -0.0513473 1.5182091 32 Cu 1.0281497 0.2616915 0.0929286 -0.0038799 0.3641143 -0.0383628 -0.0513473 -0.0934236 1.5182091 33 Cu 1.0281497 0.2616915 -0.0929286 -0.0038799 0.3641143 0.0383628 0.0513473 0.0934236 1.5182091 34 Cu 0.3641143 0.0038799 -0.0383628 -0.2616915 1.0281497 -0.0929286 -0.0934236 0.0513473 1.5182091 35 Cu 0.3641143 0.0038799 0.0383628 -0.2616915 1.0281497 0.0929286 0.0934236 -0.0513473 1.5182091 36 Cu 1.0281497 0.2616915 0.0929286 -0.0038799 0.3641143 -0.0383628 -0.0513473 -0.0934236 1.5182091 37 Cu 0.9941374 0.2404966 -0.0730624 0.2118012 0.1155757 0.0380002 -0.0006117 -0.0407438 1.4122170 38 Cu 0.1155757 -0.2118012 -0.0380002 -0.2404966 0.9941374 -0.0730624 0.0407438 -0.0006117 1.4122170 39 Cu 0.1155757 -0.2118012 0.0380002 -0.2404966 0.9941374 0.0730624 -0.0407438 0.0006117 1.4122170 40 Cu 0.9941374 0.2404966 0.0730624 0.2118012 0.1155757 -0.0380002 0.0006117 0.0407438 1.4122170 41 Cu 0.9941374 0.2404966 -0.0730624 0.2118012 0.1155757 0.0380002 -0.0006117 -0.0407438 1.4122170 42 Cu 0.1155757 -0.2118012 -0.0380002 -0.2404966 0.9941374 -0.0730624 0.0407438 -0.0006117 1.4122170 43 Cu 0.1155757 -0.2118012 0.0380002 -0.2404966 0.9941374 0.0730624 -0.0407438 0.0006117 1.4122170 44 Cu 0.9941374 0.2404966 0.0730624 0.2118012 0.1155757 -0.0380002 0.0006117 0.0407438 1.4122170 45 Tl 2.8113215 0.0650820 0.0000000 -0.0650820 2.8113215 0.0000000 -0.0000000 -0.0000000 2.1662177 46 Tl 2.8113215 0.0650820 0.0000000 -0.0650820 2.8113215 0.0000000 -0.0000000 -0.0000000 2.1662177 47 Tl 2.8977255 0.0300497 0.0000000 -0.0300497 2.8977255 0.0000000 -0.0000000 -0.0000000 2.3549431 48 Tl 2.8977255 0.0300497 0.0000000 -0.0300497 2.8977255 0.0000000 -0.0000000 -0.0000000 2.3549431 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 20880/20880 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2686 Number of blocks in projector: 2686 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 1152 Use submatrix version of eigh solver. (1) Block: 500 / 1152 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1000 / 1152 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1152 / 1152 (1) 128 eigenvectors found. (1) Complementary block size: 72 (1) Compute compressed projector. (1) Use standard solver. (1) 48 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 632 Use submatrix version of eigh solver. (1) Block: 500 / 632 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 632 / 632 (1) 118 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 3 / 4 --- Block_size: 580 Use submatrix version of eigh solver. (1) Block: 580 / 580 (2) Block: 250 / 580 (2) 237 eigenvectors found. (2) Block: 500 / 580 (2) 238 eigenvectors found. (2) Block: 580 / 580 (2) 72 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 567 eigenvectors found. (1) Complementary block size: 13 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 4 --- Block_size: 322 Use standard eigh solver. Tree of FC basis block matrices: - (2686, 2627), data: False |-- (322, 314), data: True |-- (580, 567), data: False |-- (580, 567), data: False |-- (580, 20), data: (580, 33) @ (33, 20) |-- (80, 72), data: True |-- (250, 238), data: True |-- (250, 237), data: True |-- (632, 618), data: False |-- (632, 14), data: (632, 28) @ (28, 14) |-- (132, 118), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (1152, 1128), data: False |-- (1152, 48), data: (1152, 72) @ (72, 48) |-- (152, 128), data: True |-- (500, 476), data: False |-- (500, 14), data: (500, 38) @ (38, 14) |-- (250, 236), data: True |-- (250, 226), data: True |-- (500, 476), data: False |-- (500, 16), data: (500, 40) @ (40, 16) |-- (250, 234), data: True |-- (250, 226), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 720 - Time: 0.704 Solver_block: 200 / 720 - Time: 0.555 Solver_block: 300 / 720 - Time: 0.557 Solver_block: 400 / 720 - Time: 0.555 Solver_block: 500 / 720 - Time: 0.556 Solver_block: 600 / 720 - Time: 0.551 Solver_block: 700 / 720 - Time: 0.553 Solver_block: 720 / 720 - Time: 0.216 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.350 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 288/288 Permutation basis: 20880/20880 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2686 Number of blocks in projector: 2686 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 1152 Use submatrix version of eigh solver. (1) Block: 500 / 1152 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 234 eigenvectors found. (2) Complementary block size: 40 (2) Compute compressed projector. (2) Use standard solver. (2) 16 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1000 / 1152 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 38 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1152 / 1152 (1) 128 eigenvectors found. (1) Complementary block size: 72 (1) Compute compressed projector. (1) Use standard solver. (1) 48 eigenvectors found. --- Eigsh_solver_block: 2 / 4 --- Block_size: 632 Use submatrix version of eigh solver. (1) Block: 500 / 632 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 26 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 632 / 632 (1) 118 eigenvectors found. (1) Complementary block size: 28 (1) Compute compressed projector. (1) Use standard solver. (1) 14 eigenvectors found. --- Eigsh_solver_block: 3 / 4 --- Block_size: 580 Use submatrix version of eigh solver. (1) Block: 580 / 580 (2) Block: 250 / 580 (2) 237 eigenvectors found. (2) Block: 500 / 580 (2) 238 eigenvectors found. (2) Block: 580 / 580 (2) 72 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 20 eigenvectors found. (1) 567 eigenvectors found. (1) Complementary block size: 13 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 4 --- Block_size: 322 Use standard eigh solver. Tree of FC basis block matrices: - (2686, 2627), data: False |-- (322, 314), data: True |-- (580, 567), data: False |-- (580, 567), data: False |-- (580, 20), data: (580, 33) @ (33, 20) |-- (80, 72), data: True |-- (250, 238), data: True |-- (250, 237), data: True |-- (632, 618), data: False |-- (632, 14), data: (632, 28) @ (28, 14) |-- (132, 118), data: True |-- (500, 486), data: False |-- (500, 12), data: (500, 26) @ (26, 12) |-- (250, 238), data: True |-- (250, 236), data: True |-- (1152, 1128), data: False |-- (1152, 48), data: (1152, 72) @ (72, 48) |-- (152, 128), data: True |-- (500, 476), data: False |-- (500, 14), data: (500, 38) @ (38, 14) |-- (250, 236), data: True |-- (250, 226), data: True |-- (500, 476), data: False |-- (500, 16), data: (500, 40) @ (40, 16) |-- (250, 234), data: True |-- (250, 226), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:01:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:01:50]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/n (85) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.987519730000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.987519730000001 0.000000000000000 c 0.000000000000000 0.000000000000000 7.401103900000000 Atomic positions (fractional): 1 S 0.74433362968946 0.44401894037543 0.13057683382389 32.065 2 S 0.05598105962456 0.24433362968946 0.13057683382389 32.065 3 S 0.94401894037543 0.75566637031054 0.13057683382389 32.065 4 S 0.25566637031054 0.55598105962457 0.13057683382389 32.065 5 S 0.75566637031054 0.05598105962456 0.86942316617611 32.065 6 S 0.44401894037543 0.25566637031054 0.86942316617611 32.065 7 S 0.55598105962457 0.74433362968946 0.86942316617611 32.065 8 S 0.24433362968946 0.94401894037543 0.86942316617611 32.065 9 S 0.75675407500652 0.06115592292606 0.37036556345318 32.065 10 S 0.43884407707394 0.25675407500651 0.37036556345318 32.065 11 S 0.56115592292606 0.74324592499348 0.37036556345318 32.065 12 S 0.24324592499348 0.93884407707394 0.37036556345318 32.065 13 S 0.74324592499348 0.43884407707394 0.62963443654681 32.065 14 S 0.06115592292606 0.24324592499348 0.62963443654681 32.065 15 S 0.93884407707394 0.75675407500652 0.62963443654681 32.065 16 S 0.25675407500651 0.56115592292606 0.62963443654681 32.065 17 Cu 0.75000000000000 0.25000000000000 0.00000000000000 63.546 18 Cu 0.25000000000000 0.25000000000000 0.00000000000000 63.546 19 Cu 0.75000000000000 0.75000000000000 0.00000000000000 63.546 20 Cu 0.25000000000000 0.75000000000000 0.00000000000000 63.546 21 Cu 0.22340910903977 0.19763990402993 0.34697208128924 63.546 22 Cu 0.30236009597007 0.72340910903977 0.34697208128924 63.546 23 Cu 0.69763990402993 0.27659089096023 0.34697208128924 63.546 24 Cu 0.77659089096023 0.80236009597007 0.34697208128924 63.546 25 Cu 0.27659089096023 0.30236009597007 0.65302791871076 63.546 26 Cu 0.19763990402993 0.77659089096023 0.65302791871076 63.546 27 Cu 0.80236009597007 0.22340910903977 0.65302791871076 63.546 28 Cu 0.72340910903977 0.69763990402993 0.65302791871076 63.546 29 Cu 0.47606202790513 0.63113228846726 0.12100783921914 63.546 30 Cu 0.86886771153274 0.97606202790513 0.12100783921914 63.546 31 Cu 0.13113228846726 0.02393797209487 0.12100783921914 63.546 32 Cu 0.52393797209487 0.36886771153274 0.12100783921914 63.546 33 Cu 0.02393797209487 0.86886771153274 0.87899216078085 63.546 34 Cu 0.63113228846726 0.52393797209487 0.87899216078085 63.546 35 Cu 0.36886771153274 0.47606202790513 0.87899216078085 63.546 36 Cu 0.97606202790513 0.13113228846726 0.87899216078085 63.546 37 Cu 0.03157091204100 0.86300169485270 0.38320718255408 63.546 38 Cu 0.63699830514730 0.53157091204100 0.38320718255408 63.546 39 Cu 0.36300169485270 0.46842908795900 0.38320718255408 63.546 40 Cu 0.96842908795900 0.13699830514730 0.38320718255408 63.546 41 Cu 0.46842908795900 0.63699830514730 0.61679281744592 63.546 42 Cu 0.86300169485270 0.96842908795900 0.61679281744592 63.546 43 Cu 0.13699830514730 0.03157091204100 0.61679281744592 63.546 44 Cu 0.53157091204100 0.36300169485270 0.61679281744592 63.546 45 Tl 0.00000000000000 0.50000000000000 0.37916344826400 204.383 46 Tl 0.50000000000000 0.00000000000000 0.62083655173601 204.383 47 Tl 0.00000000000000 0.50000000000000 0.87966369040743 204.383 48 Tl 0.50000000000000 0.00000000000000 0.12033630959257 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.987519730000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.987519730000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.802207800000000 Atomic positions (fractional): 1 S 0.74433362968946 0.44401894037543 0.06528841691195 32.065 > 1 2 S 0.74433362968946 0.44401894037543 0.56528841691195 32.065 > 1 3 S 0.05598105962456 0.24433362968946 0.06528841691195 32.065 > 3 4 S 0.05598105962456 0.24433362968946 0.56528841691195 32.065 > 3 5 S 0.94401894037543 0.75566637031054 0.06528841691195 32.065 > 5 6 S 0.94401894037543 0.75566637031054 0.56528841691195 32.065 > 5 7 S 0.25566637031054 0.55598105962457 0.06528841691195 32.065 > 7 8 S 0.25566637031054 0.55598105962457 0.56528841691195 32.065 > 7 9 S 0.75566637031054 0.05598105962456 0.43471158308805 32.065 > 9 10 S 0.75566637031054 0.05598105962456 0.93471158308805 32.065 > 9 11 S 0.44401894037543 0.25566637031054 0.43471158308805 32.065 > 11 12 S 0.44401894037543 0.25566637031054 0.93471158308805 32.065 > 11 13 S 0.55598105962457 0.74433362968946 0.43471158308805 32.065 > 13 14 S 0.55598105962457 0.74433362968946 0.93471158308805 32.065 > 13 15 S 0.24433362968946 0.94401894037543 0.43471158308805 32.065 > 15 16 S 0.24433362968946 0.94401894037543 0.93471158308805 32.065 > 15 17 S 0.75675407500652 0.06115592292606 0.18518278172659 32.065 > 17 18 S 0.75675407500652 0.06115592292606 0.68518278172659 32.065 > 17 19 S 0.43884407707394 0.25675407500651 0.18518278172659 32.065 > 19 20 S 0.43884407707394 0.25675407500651 0.68518278172659 32.065 > 19 21 S 0.56115592292606 0.74324592499348 0.18518278172659 32.065 > 21 22 S 0.56115592292606 0.74324592499348 0.68518278172659 32.065 > 21 23 S 0.24324592499348 0.93884407707394 0.18518278172659 32.065 > 23 24 S 0.24324592499348 0.93884407707394 0.68518278172659 32.065 > 23 25 S 0.74324592499348 0.43884407707394 0.31481721827341 32.065 > 25 26 S 0.74324592499348 0.43884407707394 0.81481721827341 32.065 > 25 27 S 0.06115592292606 0.24324592499348 0.31481721827341 32.065 > 27 28 S 0.06115592292606 0.24324592499348 0.81481721827341 32.065 > 27 29 S 0.93884407707394 0.75675407500652 0.31481721827341 32.065 > 29 30 S 0.93884407707394 0.75675407500652 0.81481721827341 32.065 > 29 31 S 0.25675407500651 0.56115592292606 0.31481721827341 32.065 > 31 32 S 0.25675407500651 0.56115592292606 0.81481721827341 32.065 > 31 33 Cu 0.75000000000000 0.25000000000000 0.00000000000000 63.546 > 33 34 Cu 0.75000000000000 0.25000000000000 0.50000000000000 63.546 > 33 35 Cu 0.25000000000000 0.25000000000000 0.00000000000000 63.546 > 35 36 Cu 0.25000000000000 0.25000000000000 0.50000000000000 63.546 > 35 37 Cu 0.75000000000000 0.75000000000000 0.00000000000000 63.546 > 37 38 Cu 0.75000000000000 0.75000000000000 0.50000000000000 63.546 > 37 39 Cu 0.25000000000000 0.75000000000000 0.00000000000000 63.546 > 39 40 Cu 0.25000000000000 0.75000000000000 0.50000000000000 63.546 > 39 41 Cu 0.22340910903977 0.19763990402993 0.17348604064462 63.546 > 41 42 Cu 0.22340910903977 0.19763990402993 0.67348604064462 63.546 > 41 43 Cu 0.30236009597007 0.72340910903977 0.17348604064462 63.546 > 43 44 Cu 0.30236009597007 0.72340910903977 0.67348604064462 63.546 > 43 45 Cu 0.69763990402993 0.27659089096023 0.17348604064462 63.546 > 45 46 Cu 0.69763990402993 0.27659089096023 0.67348604064462 63.546 > 45 47 Cu 0.77659089096023 0.80236009597007 0.17348604064462 63.546 > 47 48 Cu 0.77659089096023 0.80236009597007 0.67348604064462 63.546 > 47 49 Cu 0.27659089096023 0.30236009597007 0.32651395935538 63.546 > 49 50 Cu 0.27659089096023 0.30236009597007 0.82651395935538 63.546 > 49 51 Cu 0.19763990402993 0.77659089096023 0.32651395935538 63.546 > 51 52 Cu 0.19763990402993 0.77659089096023 0.82651395935538 63.546 > 51 53 Cu 0.80236009597007 0.22340910903977 0.32651395935538 63.546 > 53 54 Cu 0.80236009597007 0.22340910903977 0.82651395935538 63.546 > 53 55 Cu 0.72340910903977 0.69763990402993 0.32651395935538 63.546 > 55 56 Cu 0.72340910903977 0.69763990402993 0.82651395935538 63.546 > 55 57 Cu 0.47606202790513 0.63113228846726 0.06050391960957 63.546 > 57 58 Cu 0.47606202790513 0.63113228846726 0.56050391960957 63.546 > 57 59 Cu 0.86886771153274 0.97606202790513 0.06050391960957 63.546 > 59 60 Cu 0.86886771153274 0.97606202790513 0.56050391960957 63.546 > 59 61 Cu 0.13113228846726 0.02393797209487 0.06050391960957 63.546 > 61 62 Cu 0.13113228846726 0.02393797209487 0.56050391960957 63.546 > 61 63 Cu 0.52393797209487 0.36886771153274 0.06050391960957 63.546 > 63 64 Cu 0.52393797209487 0.36886771153274 0.56050391960957 63.546 > 63 65 Cu 0.02393797209487 0.86886771153274 0.43949608039043 63.546 > 65 66 Cu 0.02393797209487 0.86886771153274 0.93949608039043 63.546 > 65 67 Cu 0.63113228846726 0.52393797209487 0.43949608039043 63.546 > 67 68 Cu 0.63113228846726 0.52393797209487 0.93949608039043 63.546 > 67 69 Cu 0.36886771153274 0.47606202790513 0.43949608039043 63.546 > 69 70 Cu 0.36886771153274 0.47606202790513 0.93949608039043 63.546 > 69 71 Cu 0.97606202790513 0.13113228846726 0.43949608039043 63.546 > 71 72 Cu 0.97606202790513 0.13113228846726 0.93949608039043 63.546 > 71 73 Cu 0.03157091204100 0.86300169485270 0.19160359127704 63.546 > 73 74 Cu 0.03157091204100 0.86300169485270 0.69160359127704 63.546 > 73 75 Cu 0.63699830514730 0.53157091204100 0.19160359127704 63.546 > 75 76 Cu 0.63699830514730 0.53157091204100 0.69160359127704 63.546 > 75 77 Cu 0.36300169485270 0.46842908795900 0.19160359127704 63.546 > 77 78 Cu 0.36300169485270 0.46842908795900 0.69160359127704 63.546 > 77 79 Cu 0.96842908795900 0.13699830514730 0.19160359127704 63.546 > 79 80 Cu 0.96842908795900 0.13699830514730 0.69160359127704 63.546 > 79 81 Cu 0.46842908795900 0.63699830514730 0.30839640872296 63.546 > 81 82 Cu 0.46842908795900 0.63699830514730 0.80839640872296 63.546 > 81 83 Cu 0.86300169485270 0.96842908795900 0.30839640872296 63.546 > 83 84 Cu 0.86300169485270 0.96842908795900 0.80839640872296 63.546 > 83 85 Cu 0.13699830514730 0.03157091204100 0.30839640872296 63.546 > 85 86 Cu 0.13699830514730 0.03157091204100 0.80839640872296 63.546 > 85 87 Cu 0.53157091204100 0.36300169485270 0.30839640872296 63.546 > 87 88 Cu 0.53157091204100 0.36300169485270 0.80839640872296 63.546 > 87 89 Tl 0.00000000000000 0.50000000000000 0.18958172413200 204.383 > 89 90 Tl 0.00000000000000 0.50000000000000 0.68958172413200 204.383 > 89 91 Tl 0.50000000000000 0.00000000000000 0.31041827586800 204.383 > 91 92 Tl 0.50000000000000 0.00000000000000 0.81041827586800 204.383 > 91 93 Tl 0.00000000000000 0.50000000000000 0.43983184520372 204.383 > 93 94 Tl 0.00000000000000 0.50000000000000 0.93983184520372 204.383 > 93 95 Tl 0.50000000000000 0.00000000000000 0.06016815479628 204.383 > 95 96 Tl 0.50000000000000 0.00000000000000 0.56016815479628 204.383 > 95 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 14.8908062 -0.0000117 0.0000000 0.0000117 14.8908062 0.0000000 0.0000000 0.0000000 19.8823539 -------------------------- Born effective charges -------------------------- 1 S -2.2832047 -0.0224360 0.0159901 0.1071473 -1.4405566 0.1728891 0.1432059 0.2644082 -2.5199523 2 S -1.4405566 -0.1071473 -0.1728891 0.0224360 -2.2832047 0.0159901 -0.2644082 0.1432059 -2.5199523 3 S -1.4405566 -0.1071473 0.1728891 0.0224360 -2.2832047 -0.0159901 0.2644082 -0.1432059 -2.5199523 4 S -2.2832047 -0.0224360 -0.0159901 0.1071473 -1.4405566 -0.1728891 -0.1432059 -0.2644082 -2.5199523 5 S -2.2832047 -0.0224360 0.0159901 0.1071473 -1.4405566 0.1728891 0.1432059 0.2644082 -2.5199523 6 S -1.4405566 -0.1071473 -0.1728891 0.0224360 -2.2832047 0.0159901 -0.2644082 0.1432059 -2.5199523 7 S -1.4405566 -0.1071473 0.1728891 0.0224360 -2.2832047 -0.0159901 0.2644082 -0.1432059 -2.5199523 8 S -2.2832047 -0.0224360 -0.0159901 0.1071473 -1.4405566 -0.1728891 -0.1432059 -0.2644082 -2.5199523 9 S -2.2954954 0.1056504 -0.0744219 0.1150959 -2.0509689 -0.2246543 -0.0846473 -0.3260246 -2.9546035 10 S -2.0509689 -0.1150959 0.2246543 -0.1056504 -2.2954954 -0.0744219 0.3260246 -0.0846473 -2.9546035 11 S -2.0509689 -0.1150959 -0.2246543 -0.1056504 -2.2954954 0.0744219 -0.3260246 0.0846473 -2.9546035 12 S -2.2954954 0.1056504 0.0744219 0.1150959 -2.0509689 0.2246543 0.0846473 0.3260246 -2.9546035 13 S -2.2954954 0.1056504 -0.0744219 0.1150959 -2.0509689 -0.2246543 -0.0846473 -0.3260246 -2.9546035 14 S -2.0509689 -0.1150959 0.2246543 -0.1056504 -2.2954954 -0.0744219 0.3260246 -0.0846473 -2.9546035 15 S -2.0509689 -0.1150959 -0.2246543 -0.1056504 -2.2954954 0.0744219 -0.3260246 0.0846473 -2.9546035 16 S -2.2954954 0.1056504 0.0744219 0.1150959 -2.0509689 0.2246543 0.0846473 0.3260246 -2.9546035 17 Cu 0.6315847 -0.4837596 0.2709753 -0.3278268 0.7575622 -0.0445718 0.2803782 0.1586815 0.5996298 18 Cu 0.7575622 0.3278268 0.0445718 0.4837596 0.6315847 0.2709753 -0.1586815 0.2803782 0.5996298 19 Cu 0.7575622 0.3278268 -0.0445718 0.4837596 0.6315847 -0.2709753 0.1586815 -0.2803782 0.5996298 20 Cu 0.6315847 -0.4837596 -0.2709753 -0.3278268 0.7575622 0.0445718 -0.2803782 -0.1586815 0.5996298 21 Cu 1.0609566 0.0919890 -0.1517387 0.2168266 0.9581949 -0.1409976 -0.0056427 -0.0959216 1.1140246 22 Cu 0.9581949 -0.2168266 0.1409976 -0.0919890 1.0609566 -0.1517387 0.0959216 -0.0056427 1.1140246 23 Cu 0.9581949 -0.2168266 -0.1409976 -0.0919890 1.0609566 0.1517387 -0.0959216 0.0056427 1.1140246 24 Cu 1.0609566 0.0919890 0.1517387 0.2168266 0.9581949 0.1409976 0.0056427 0.0959216 1.1140246 25 Cu 1.0609566 0.0919890 -0.1517387 0.2168266 0.9581949 -0.1409976 -0.0056427 -0.0959216 1.1140246 26 Cu 0.9581949 -0.2168266 0.1409976 -0.0919890 1.0609566 -0.1517387 0.0959216 -0.0056427 1.1140246 27 Cu 0.9581949 -0.2168266 -0.1409976 -0.0919890 1.0609566 0.1517387 -0.0959216 0.0056427 1.1140246 28 Cu 1.0609566 0.0919890 0.1517387 0.2168266 0.9581949 0.1409976 0.0056427 0.0959216 1.1140246 29 Cu 1.0281497 0.2616915 -0.0929286 -0.0038799 0.3641143 0.0383628 0.0513473 0.0934236 1.5182091 30 Cu 0.3641143 0.0038799 -0.0383628 -0.2616915 1.0281497 -0.0929286 -0.0934236 0.0513473 1.5182091 31 Cu 0.3641143 0.0038799 0.0383628 -0.2616915 1.0281497 0.0929286 0.0934236 -0.0513473 1.5182091 32 Cu 1.0281497 0.2616915 0.0929286 -0.0038799 0.3641143 -0.0383628 -0.0513473 -0.0934236 1.5182091 33 Cu 1.0281497 0.2616915 -0.0929286 -0.0038799 0.3641143 0.0383628 0.0513473 0.0934236 1.5182091 34 Cu 0.3641143 0.0038799 -0.0383628 -0.2616915 1.0281497 -0.0929286 -0.0934236 0.0513473 1.5182091 35 Cu 0.3641143 0.0038799 0.0383628 -0.2616915 1.0281497 0.0929286 0.0934236 -0.0513473 1.5182091 36 Cu 1.0281497 0.2616915 0.0929286 -0.0038799 0.3641143 -0.0383628 -0.0513473 -0.0934236 1.5182091 37 Cu 0.9941374 0.2404966 -0.0730624 0.2118012 0.1155757 0.0380002 -0.0006117 -0.0407438 1.4122170 38 Cu 0.1155757 -0.2118012 -0.0380002 -0.2404966 0.9941374 -0.0730624 0.0407438 -0.0006117 1.4122170 39 Cu 0.1155757 -0.2118012 0.0380002 -0.2404966 0.9941374 0.0730624 -0.0407438 0.0006117 1.4122170 40 Cu 0.9941374 0.2404966 0.0730624 0.2118012 0.1155757 -0.0380002 0.0006117 0.0407438 1.4122170 41 Cu 0.9941374 0.2404966 -0.0730624 0.2118012 0.1155757 0.0380002 -0.0006117 -0.0407438 1.4122170 42 Cu 0.1155757 -0.2118012 -0.0380002 -0.2404966 0.9941374 -0.0730624 0.0407438 -0.0006117 1.4122170 43 Cu 0.1155757 -0.2118012 0.0380002 -0.2404966 0.9941374 0.0730624 -0.0407438 0.0006117 1.4122170 44 Cu 0.9941374 0.2404966 0.0730624 0.2118012 0.1155757 -0.0380002 0.0006117 0.0407438 1.4122170 45 Tl 2.8113215 0.0650820 0.0000000 -0.0650820 2.8113215 0.0000000 -0.0000000 -0.0000000 2.1662177 46 Tl 2.8113215 0.0650820 0.0000000 -0.0650820 2.8113215 0.0000000 -0.0000000 -0.0000000 2.1662177 47 Tl 2.8977255 0.0300497 0.0000000 -0.0300497 2.8977255 0.0000000 -0.0000000 -0.0000000 2.3549431 48 Tl 2.8977255 0.0300497 0.0000000 -0.0300497 2.8977255 0.0000000 -0.0000000 -0.0000000 2.3549431 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 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] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 89, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 93, 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: -0.00000000 (zyy) -0.00000000 (zyy) -0.00000000 (zyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yx) -0.00000000 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:02:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:02:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/n (85) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.987519730000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.987519730000001 0.000000000000000 c 0.000000000000000 0.000000000000000 7.401103900000000 Atomic positions (fractional): 1 S 0.74433362968946 0.44401894037543 0.13057683382389 32.065 2 S 0.05598105962456 0.24433362968946 0.13057683382389 32.065 3 S 0.94401894037543 0.75566637031054 0.13057683382389 32.065 4 S 0.25566637031054 0.55598105962457 0.13057683382389 32.065 5 S 0.75566637031054 0.05598105962456 0.86942316617611 32.065 6 S 0.44401894037543 0.25566637031054 0.86942316617611 32.065 7 S 0.55598105962457 0.74433362968946 0.86942316617611 32.065 8 S 0.24433362968946 0.94401894037543 0.86942316617611 32.065 9 S 0.75675407500652 0.06115592292606 0.37036556345318 32.065 10 S 0.43884407707394 0.25675407500651 0.37036556345318 32.065 11 S 0.56115592292606 0.74324592499348 0.37036556345318 32.065 12 S 0.24324592499348 0.93884407707394 0.37036556345318 32.065 13 S 0.74324592499348 0.43884407707394 0.62963443654681 32.065 14 S 0.06115592292606 0.24324592499348 0.62963443654681 32.065 15 S 0.93884407707394 0.75675407500652 0.62963443654681 32.065 16 S 0.25675407500651 0.56115592292606 0.62963443654681 32.065 17 Cu 0.75000000000000 0.25000000000000 0.00000000000000 63.546 18 Cu 0.25000000000000 0.25000000000000 0.00000000000000 63.546 19 Cu 0.75000000000000 0.75000000000000 0.00000000000000 63.546 20 Cu 0.25000000000000 0.75000000000000 0.00000000000000 63.546 21 Cu 0.22340910903977 0.19763990402993 0.34697208128924 63.546 22 Cu 0.30236009597007 0.72340910903977 0.34697208128924 63.546 23 Cu 0.69763990402993 0.27659089096023 0.34697208128924 63.546 24 Cu 0.77659089096023 0.80236009597007 0.34697208128924 63.546 25 Cu 0.27659089096023 0.30236009597007 0.65302791871076 63.546 26 Cu 0.19763990402993 0.77659089096023 0.65302791871076 63.546 27 Cu 0.80236009597007 0.22340910903977 0.65302791871076 63.546 28 Cu 0.72340910903977 0.69763990402993 0.65302791871076 63.546 29 Cu 0.47606202790513 0.63113228846726 0.12100783921914 63.546 30 Cu 0.86886771153274 0.97606202790513 0.12100783921914 63.546 31 Cu 0.13113228846726 0.02393797209487 0.12100783921914 63.546 32 Cu 0.52393797209487 0.36886771153274 0.12100783921914 63.546 33 Cu 0.02393797209487 0.86886771153274 0.87899216078085 63.546 34 Cu 0.63113228846726 0.52393797209487 0.87899216078085 63.546 35 Cu 0.36886771153274 0.47606202790513 0.87899216078085 63.546 36 Cu 0.97606202790513 0.13113228846726 0.87899216078085 63.546 37 Cu 0.03157091204100 0.86300169485270 0.38320718255408 63.546 38 Cu 0.63699830514730 0.53157091204100 0.38320718255408 63.546 39 Cu 0.36300169485270 0.46842908795900 0.38320718255408 63.546 40 Cu 0.96842908795900 0.13699830514730 0.38320718255408 63.546 41 Cu 0.46842908795900 0.63699830514730 0.61679281744592 63.546 42 Cu 0.86300169485270 0.96842908795900 0.61679281744592 63.546 43 Cu 0.13699830514730 0.03157091204100 0.61679281744592 63.546 44 Cu 0.53157091204100 0.36300169485270 0.61679281744592 63.546 45 Tl 0.00000000000000 0.50000000000000 0.37916344826400 204.383 46 Tl 0.50000000000000 0.00000000000000 0.62083655173601 204.383 47 Tl 0.00000000000000 0.50000000000000 0.87966369040743 204.383 48 Tl 0.50000000000000 0.00000000000000 0.12033630959257 204.383 -------------------------------- supercell --------------------------------- Lattice vectors: a 9.987519730000001 0.000000000000000 0.000000000000000 b 0.000000000000000 9.987519730000001 0.000000000000000 c 0.000000000000000 0.000000000000000 14.802207800000000 Atomic positions (fractional): 1 S 0.74433362968946 0.44401894037543 0.06528841691195 32.065 > 1 2 S 0.74433362968946 0.44401894037543 0.56528841691195 32.065 > 1 3 S 0.05598105962456 0.24433362968946 0.06528841691195 32.065 > 3 4 S 0.05598105962456 0.24433362968946 0.56528841691195 32.065 > 3 5 S 0.94401894037543 0.75566637031054 0.06528841691195 32.065 > 5 6 S 0.94401894037543 0.75566637031054 0.56528841691195 32.065 > 5 7 S 0.25566637031054 0.55598105962457 0.06528841691195 32.065 > 7 8 S 0.25566637031054 0.55598105962457 0.56528841691195 32.065 > 7 9 S 0.75566637031054 0.05598105962456 0.43471158308805 32.065 > 9 10 S 0.75566637031054 0.05598105962456 0.93471158308805 32.065 > 9 11 S 0.44401894037543 0.25566637031054 0.43471158308805 32.065 > 11 12 S 0.44401894037543 0.25566637031054 0.93471158308805 32.065 > 11 13 S 0.55598105962457 0.74433362968946 0.43471158308805 32.065 > 13 14 S 0.55598105962457 0.74433362968946 0.93471158308805 32.065 > 13 15 S 0.24433362968946 0.94401894037543 0.43471158308805 32.065 > 15 16 S 0.24433362968946 0.94401894037543 0.93471158308805 32.065 > 15 17 S 0.75675407500652 0.06115592292606 0.18518278172659 32.065 > 17 18 S 0.75675407500652 0.06115592292606 0.68518278172659 32.065 > 17 19 S 0.43884407707394 0.25675407500651 0.18518278172659 32.065 > 19 20 S 0.43884407707394 0.25675407500651 0.68518278172659 32.065 > 19 21 S 0.56115592292606 0.74324592499348 0.18518278172659 32.065 > 21 22 S 0.56115592292606 0.74324592499348 0.68518278172659 32.065 > 21 23 S 0.24324592499348 0.93884407707394 0.18518278172659 32.065 > 23 24 S 0.24324592499348 0.93884407707394 0.68518278172659 32.065 > 23 25 S 0.74324592499348 0.43884407707394 0.31481721827341 32.065 > 25 26 S 0.74324592499348 0.43884407707394 0.81481721827341 32.065 > 25 27 S 0.06115592292606 0.24324592499348 0.31481721827341 32.065 > 27 28 S 0.06115592292606 0.24324592499348 0.81481721827341 32.065 > 27 29 S 0.93884407707394 0.75675407500652 0.31481721827341 32.065 > 29 30 S 0.93884407707394 0.75675407500652 0.81481721827341 32.065 > 29 31 S 0.25675407500651 0.56115592292606 0.31481721827341 32.065 > 31 32 S 0.25675407500651 0.56115592292606 0.81481721827341 32.065 > 31 33 Cu 0.75000000000000 0.25000000000000 0.00000000000000 63.546 > 33 34 Cu 0.75000000000000 0.25000000000000 0.50000000000000 63.546 > 33 35 Cu 0.25000000000000 0.25000000000000 0.00000000000000 63.546 > 35 36 Cu 0.25000000000000 0.25000000000000 0.50000000000000 63.546 > 35 37 Cu 0.75000000000000 0.75000000000000 0.00000000000000 63.546 > 37 38 Cu 0.75000000000000 0.75000000000000 0.50000000000000 63.546 > 37 39 Cu 0.25000000000000 0.75000000000000 0.00000000000000 63.546 > 39 40 Cu 0.25000000000000 0.75000000000000 0.50000000000000 63.546 > 39 41 Cu 0.22340910903977 0.19763990402993 0.17348604064462 63.546 > 41 42 Cu 0.22340910903977 0.19763990402993 0.67348604064462 63.546 > 41 43 Cu 0.30236009597007 0.72340910903977 0.17348604064462 63.546 > 43 44 Cu 0.30236009597007 0.72340910903977 0.67348604064462 63.546 > 43 45 Cu 0.69763990402993 0.27659089096023 0.17348604064462 63.546 > 45 46 Cu 0.69763990402993 0.27659089096023 0.67348604064462 63.546 > 45 47 Cu 0.77659089096023 0.80236009597007 0.17348604064462 63.546 > 47 48 Cu 0.77659089096023 0.80236009597007 0.67348604064462 63.546 > 47 49 Cu 0.27659089096023 0.30236009597007 0.32651395935538 63.546 > 49 50 Cu 0.27659089096023 0.30236009597007 0.82651395935538 63.546 > 49 51 Cu 0.19763990402993 0.77659089096023 0.32651395935538 63.546 > 51 52 Cu 0.19763990402993 0.77659089096023 0.82651395935538 63.546 > 51 53 Cu 0.80236009597007 0.22340910903977 0.32651395935538 63.546 > 53 54 Cu 0.80236009597007 0.22340910903977 0.82651395935538 63.546 > 53 55 Cu 0.72340910903977 0.69763990402993 0.32651395935538 63.546 > 55 56 Cu 0.72340910903977 0.69763990402993 0.82651395935538 63.546 > 55 57 Cu 0.47606202790513 0.63113228846726 0.06050391960957 63.546 > 57 58 Cu 0.47606202790513 0.63113228846726 0.56050391960957 63.546 > 57 59 Cu 0.86886771153274 0.97606202790513 0.06050391960957 63.546 > 59 60 Cu 0.86886771153274 0.97606202790513 0.56050391960957 63.546 > 59 61 Cu 0.13113228846726 0.02393797209487 0.06050391960957 63.546 > 61 62 Cu 0.13113228846726 0.02393797209487 0.56050391960957 63.546 > 61 63 Cu 0.52393797209487 0.36886771153274 0.06050391960957 63.546 > 63 64 Cu 0.52393797209487 0.36886771153274 0.56050391960957 63.546 > 63 65 Cu 0.02393797209487 0.86886771153274 0.43949608039043 63.546 > 65 66 Cu 0.02393797209487 0.86886771153274 0.93949608039043 63.546 > 65 67 Cu 0.63113228846726 0.52393797209487 0.43949608039043 63.546 > 67 68 Cu 0.63113228846726 0.52393797209487 0.93949608039043 63.546 > 67 69 Cu 0.36886771153274 0.47606202790513 0.43949608039043 63.546 > 69 70 Cu 0.36886771153274 0.47606202790513 0.93949608039043 63.546 > 69 71 Cu 0.97606202790513 0.13113228846726 0.43949608039043 63.546 > 71 72 Cu 0.97606202790513 0.13113228846726 0.93949608039043 63.546 > 71 73 Cu 0.03157091204100 0.86300169485270 0.19160359127704 63.546 > 73 74 Cu 0.03157091204100 0.86300169485270 0.69160359127704 63.546 > 73 75 Cu 0.63699830514730 0.53157091204100 0.19160359127704 63.546 > 75 76 Cu 0.63699830514730 0.53157091204100 0.69160359127704 63.546 > 75 77 Cu 0.36300169485270 0.46842908795900 0.19160359127704 63.546 > 77 78 Cu 0.36300169485270 0.46842908795900 0.69160359127704 63.546 > 77 79 Cu 0.96842908795900 0.13699830514730 0.19160359127704 63.546 > 79 80 Cu 0.96842908795900 0.13699830514730 0.69160359127704 63.546 > 79 81 Cu 0.46842908795900 0.63699830514730 0.30839640872296 63.546 > 81 82 Cu 0.46842908795900 0.63699830514730 0.80839640872296 63.546 > 81 83 Cu 0.86300169485270 0.96842908795900 0.30839640872296 63.546 > 83 84 Cu 0.86300169485270 0.96842908795900 0.80839640872296 63.546 > 83 85 Cu 0.13699830514730 0.03157091204100 0.30839640872296 63.546 > 85 86 Cu 0.13699830514730 0.03157091204100 0.80839640872296 63.546 > 85 87 Cu 0.53157091204100 0.36300169485270 0.30839640872296 63.546 > 87 88 Cu 0.53157091204100 0.36300169485270 0.80839640872296 63.546 > 87 89 Tl 0.00000000000000 0.50000000000000 0.18958172413200 204.383 > 89 90 Tl 0.00000000000000 0.50000000000000 0.68958172413200 204.383 > 89 91 Tl 0.50000000000000 0.00000000000000 0.31041827586800 204.383 > 91 92 Tl 0.50000000000000 0.00000000000000 0.81041827586800 204.383 > 91 93 Tl 0.00000000000000 0.50000000000000 0.43983184520372 204.383 > 93 94 Tl 0.00000000000000 0.50000000000000 0.93983184520372 204.383 > 93 95 Tl 0.50000000000000 0.00000000000000 0.06016815479628 204.383 > 95 96 Tl 0.50000000000000 0.00000000000000 0.56016815479628 204.383 > 95 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 14.8908062 -0.0000117 0.0000000 0.0000117 14.8908062 0.0000000 0.0000000 0.0000000 19.8823539 -------------------------- Born effective charges -------------------------- 1 S -2.2832047 -0.0224360 0.0159901 0.1071473 -1.4405566 0.1728891 0.1432059 0.2644082 -2.5199523 2 S -1.4405566 -0.1071473 -0.1728891 0.0224360 -2.2832047 0.0159901 -0.2644082 0.1432059 -2.5199523 3 S -1.4405566 -0.1071473 0.1728891 0.0224360 -2.2832047 -0.0159901 0.2644082 -0.1432059 -2.5199523 4 S -2.2832047 -0.0224360 -0.0159901 0.1071473 -1.4405566 -0.1728891 -0.1432059 -0.2644082 -2.5199523 5 S -2.2832047 -0.0224360 0.0159901 0.1071473 -1.4405566 0.1728891 0.1432059 0.2644082 -2.5199523 6 S -1.4405566 -0.1071473 -0.1728891 0.0224360 -2.2832047 0.0159901 -0.2644082 0.1432059 -2.5199523 7 S -1.4405566 -0.1071473 0.1728891 0.0224360 -2.2832047 -0.0159901 0.2644082 -0.1432059 -2.5199523 8 S -2.2832047 -0.0224360 -0.0159901 0.1071473 -1.4405566 -0.1728891 -0.1432059 -0.2644082 -2.5199523 9 S -2.2954954 0.1056504 -0.0744219 0.1150959 -2.0509689 -0.2246543 -0.0846473 -0.3260246 -2.9546035 10 S -2.0509689 -0.1150959 0.2246543 -0.1056504 -2.2954954 -0.0744219 0.3260246 -0.0846473 -2.9546035 11 S -2.0509689 -0.1150959 -0.2246543 -0.1056504 -2.2954954 0.0744219 -0.3260246 0.0846473 -2.9546035 12 S -2.2954954 0.1056504 0.0744219 0.1150959 -2.0509689 0.2246543 0.0846473 0.3260246 -2.9546035 13 S -2.2954954 0.1056504 -0.0744219 0.1150959 -2.0509689 -0.2246543 -0.0846473 -0.3260246 -2.9546035 14 S -2.0509689 -0.1150959 0.2246543 -0.1056504 -2.2954954 -0.0744219 0.3260246 -0.0846473 -2.9546035 15 S -2.0509689 -0.1150959 -0.2246543 -0.1056504 -2.2954954 0.0744219 -0.3260246 0.0846473 -2.9546035 16 S -2.2954954 0.1056504 0.0744219 0.1150959 -2.0509689 0.2246543 0.0846473 0.3260246 -2.9546035 17 Cu 0.6315847 -0.4837596 0.2709753 -0.3278268 0.7575622 -0.0445718 0.2803782 0.1586815 0.5996298 18 Cu 0.7575622 0.3278268 0.0445718 0.4837596 0.6315847 0.2709753 -0.1586815 0.2803782 0.5996298 19 Cu 0.7575622 0.3278268 -0.0445718 0.4837596 0.6315847 -0.2709753 0.1586815 -0.2803782 0.5996298 20 Cu 0.6315847 -0.4837596 -0.2709753 -0.3278268 0.7575622 0.0445718 -0.2803782 -0.1586815 0.5996298 21 Cu 1.0609566 0.0919890 -0.1517387 0.2168266 0.9581949 -0.1409976 -0.0056427 -0.0959216 1.1140246 22 Cu 0.9581949 -0.2168266 0.1409976 -0.0919890 1.0609566 -0.1517387 0.0959216 -0.0056427 1.1140246 23 Cu 0.9581949 -0.2168266 -0.1409976 -0.0919890 1.0609566 0.1517387 -0.0959216 0.0056427 1.1140246 24 Cu 1.0609566 0.0919890 0.1517387 0.2168266 0.9581949 0.1409976 0.0056427 0.0959216 1.1140246 25 Cu 1.0609566 0.0919890 -0.1517387 0.2168266 0.9581949 -0.1409976 -0.0056427 -0.0959216 1.1140246 26 Cu 0.9581949 -0.2168266 0.1409976 -0.0919890 1.0609566 -0.1517387 0.0959216 -0.0056427 1.1140246 27 Cu 0.9581949 -0.2168266 -0.1409976 -0.0919890 1.0609566 0.1517387 -0.0959216 0.0056427 1.1140246 28 Cu 1.0609566 0.0919890 0.1517387 0.2168266 0.9581949 0.1409976 0.0056427 0.0959216 1.1140246 29 Cu 1.0281497 0.2616915 -0.0929286 -0.0038799 0.3641143 0.0383628 0.0513473 0.0934236 1.5182091 30 Cu 0.3641143 0.0038799 -0.0383628 -0.2616915 1.0281497 -0.0929286 -0.0934236 0.0513473 1.5182091 31 Cu 0.3641143 0.0038799 0.0383628 -0.2616915 1.0281497 0.0929286 0.0934236 -0.0513473 1.5182091 32 Cu 1.0281497 0.2616915 0.0929286 -0.0038799 0.3641143 -0.0383628 -0.0513473 -0.0934236 1.5182091 33 Cu 1.0281497 0.2616915 -0.0929286 -0.0038799 0.3641143 0.0383628 0.0513473 0.0934236 1.5182091 34 Cu 0.3641143 0.0038799 -0.0383628 -0.2616915 1.0281497 -0.0929286 -0.0934236 0.0513473 1.5182091 35 Cu 0.3641143 0.0038799 0.0383628 -0.2616915 1.0281497 0.0929286 0.0934236 -0.0513473 1.5182091 36 Cu 1.0281497 0.2616915 0.0929286 -0.0038799 0.3641143 -0.0383628 -0.0513473 -0.0934236 1.5182091 37 Cu 0.9941374 0.2404966 -0.0730624 0.2118012 0.1155757 0.0380002 -0.0006117 -0.0407438 1.4122170 38 Cu 0.1155757 -0.2118012 -0.0380002 -0.2404966 0.9941374 -0.0730624 0.0407438 -0.0006117 1.4122170 39 Cu 0.1155757 -0.2118012 0.0380002 -0.2404966 0.9941374 0.0730624 -0.0407438 0.0006117 1.4122170 40 Cu 0.9941374 0.2404966 0.0730624 0.2118012 0.1155757 -0.0380002 0.0006117 0.0407438 1.4122170 41 Cu 0.9941374 0.2404966 -0.0730624 0.2118012 0.1155757 0.0380002 -0.0006117 -0.0407438 1.4122170 42 Cu 0.1155757 -0.2118012 -0.0380002 -0.2404966 0.9941374 -0.0730624 0.0407438 -0.0006117 1.4122170 43 Cu 0.1155757 -0.2118012 0.0380002 -0.2404966 0.9941374 0.0730624 -0.0407438 0.0006117 1.4122170 44 Cu 0.9941374 0.2404966 0.0730624 0.2118012 0.1155757 -0.0380002 0.0006117 0.0407438 1.4122170 45 Tl 2.8113215 0.0650820 0.0000000 -0.0650820 2.8113215 0.0000000 -0.0000000 -0.0000000 2.1662177 46 Tl 2.8113215 0.0650820 0.0000000 -0.0650820 2.8113215 0.0000000 -0.0000000 -0.0000000 2.1662177 47 Tl 2.8977255 0.0300497 0.0000000 -0.0300497 2.8977255 0.0000000 -0.0000000 -0.0000000 2.3549431 48 Tl 2.8977255 0.0300497 0.0000000 -0.0300497 2.8977255 0.0000000 -0.0000000 -0.0000000 2.3549431 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zyy) -0.00000000 (zyy) -0.00000000 (zyy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 5 7 ] 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: 0.46, Number of G-points: 307, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/28) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.725 ( 0.000 0.000 0.000) 0.000 0.739 ( 0.000 0.000 -0.000) 0.000 0.739 ( 0.000 -0.000 -0.000) 0.000 0.868 ( 0.000 0.000 0.000) 0.000 0.963 ( -0.000 0.000 0.000) 0.000 0.963 ( 0.000 0.000 0.000) 0.000 0.963 ( 0.000 0.000 0.000) 0.000 0.997 ( 0.000 0.000 0.000) 0.000 1.085 ( 0.000 0.000 0.000) 0.000 1.085 ( -0.000 0.000 0.000) 0.000 1.150 ( 0.000 0.000 0.000) 0.000 1.150 ( 0.000 0.000 0.000) 0.000 1.150 ( 0.000 0.000 0.000) 0.000 1.188 ( 0.000 0.000 0.000) 0.000 1.188 ( -0.000 0.000 0.000) 0.000 1.333 ( 0.000 0.000 0.000) 0.000 1.359 ( 0.000 0.000 0.000) 0.000 1.442 ( 0.000 -0.000 0.000) 0.000 1.442 ( -0.000 0.000 0.000) 0.000 1.489 ( -0.000 0.000 -0.000) 0.000 1.489 ( -0.000 0.000 0.000) 0.000 1.585 ( -0.000 0.000 0.000) 0.000 1.585 ( 0.000 -0.000 0.000) 0.000 1.599 ( 0.000 0.000 0.000) 0.000 1.691 ( 0.000 0.000 0.000) 0.000 1.720 ( 0.000 0.000 -0.000) 0.000 1.720 ( 0.000 0.000 0.000) 0.000 1.724 ( -0.000 0.000 0.000) 0.000 1.753 ( 0.000 0.000 0.000) 0.000 1.875 ( 0.000 0.000 0.000) 0.000 1.875 ( 0.000 0.000 0.000) 0.000 2.032 ( 0.000 0.000 0.000) 0.000 2.032 ( 0.000 0.000 0.000) 0.000 2.098 ( 0.000 0.000 0.000) 0.000 2.123 ( 0.000 0.000 0.000) 0.000 2.191 ( 0.000 0.000 0.000) 0.000 2.235 ( 0.000 0.000 0.000) 0.000 2.235 ( 0.000 0.000 -0.000) 0.000 2.250 ( 0.000 0.000 0.000) 0.000 2.250 ( 0.000 -0.000 0.000) 0.000 2.319 ( 0.000 -0.000 0.000) 0.000 2.338 ( 0.000 -0.000 0.000) 0.000 2.360 ( -0.000 0.000 0.000) 0.000 2.400 ( 0.000 0.000 0.000) 0.000 2.470 ( 0.000 0.000 0.000) 0.000 2.470 ( 0.000 0.000 0.000) 0.000 2.578 ( 0.000 0.000 0.000) 0.000 2.661 ( 0.000 0.000 -0.000) 0.000 2.661 ( 0.000 0.000 0.000) 0.000 2.744 ( 0.000 0.000 0.000) 0.000 2.760 ( -0.000 0.000 0.000) 0.000 2.768 ( 0.000 0.000 0.000) 0.000 2.768 ( 0.000 0.000 -0.000) 0.000 2.884 ( 0.000 0.000 -0.000) 0.000 2.884 ( 0.000 0.000 -0.000) 0.000 2.904 ( 0.000 0.000 0.000) 0.000 2.922 ( -0.000 0.000 0.000) 0.000 2.932 ( 0.000 0.000 0.000) 0.000 2.979 ( -0.000 0.000 0.000) 0.000 3.210 ( -0.000 0.000 0.000) 0.000 3.234 ( -0.000 0.000 0.000) 0.000 3.234 ( 0.000 0.000 -0.000) 0.000 3.249 ( 0.000 0.000 0.000) 0.000 3.264 ( 0.000 0.000 0.000) 0.000 3.310 ( 0.000 0.000 0.000) 0.000 3.318 ( -0.000 0.000 0.000) 0.000 3.340 ( 0.000 0.000 -0.000) 0.000 3.340 ( 0.000 -0.000 0.000) 0.000 3.447 ( 0.000 0.000 0.000) 0.000 3.555 ( 0.000 -0.000 0.000) 0.000 3.731 ( 0.000 0.000 0.000) 0.000 3.731 ( 0.000 0.000 0.000) 0.000 3.785 ( 0.000 0.000 0.000) 0.000 3.785 ( 0.000 0.000 -0.000) 0.000 3.843 ( 0.000 0.000 0.000) 0.000 3.852 ( 0.000 0.000 -0.000) 0.000 3.852 ( -0.000 0.000 0.000) 0.000 3.930 ( 0.000 -0.000 0.000) 0.000 3.987 ( 0.000 0.000 0.000) 0.000 4.028 ( 0.000 -0.000 0.000) 0.000 4.124 ( 0.000 0.000 0.000) 0.000 4.124 ( 0.000 0.000 0.000) 0.000 4.148 ( 0.000 -0.000 0.000) 0.000 4.355 ( 0.000 -0.000 0.000) 0.000 4.455 ( 0.000 0.000 0.000) 0.000 4.532 ( 0.000 0.000 0.000) 0.000 4.577 ( 0.000 0.000 0.000) 0.000 4.577 ( 0.000 0.000 0.000) 0.000 4.806 ( 0.000 0.000 0.000) 0.000 4.873 ( -0.000 0.000 0.000) 0.000 4.873 ( 0.000 -0.000 0.000) 0.000 4.959 ( 0.000 -0.000 0.000) 0.000 5.308 ( 0.000 -0.000 0.000) 0.000 5.435 ( -0.000 0.000 0.000) 0.000 5.805 ( 0.000 -0.000 0.000) 0.000 6.403 ( 0.000 -0.000 0.000) 0.000 6.403 ( -0.000 0.000 -0.000) 0.000 6.869 ( 0.000 -0.000 0.000) 0.000 6.869 ( -0.000 0.000 0.000) 0.000 7.257 ( 0.000 0.000 0.000) 0.000 7.384 ( 0.000 -0.000 0.000) 0.000 7.384 ( -0.000 0.000 0.000) 0.000 7.407 ( 0.000 0.000 0.000) 0.000 7.443 ( 0.000 0.000 0.000) 0.000 7.497 ( 0.000 0.000 -0.000) 0.000 7.497 ( 0.000 -0.000 0.000) 0.000 7.541 ( -0.000 0.000 0.000) 0.000 7.563 ( 0.000 -0.000 0.000) 0.000 7.773 ( 0.000 0.000 0.000) 0.000 7.961 ( 0.000 0.000 0.000) 0.000 8.045 ( 0.000 0.000 0.000) 0.000 8.193 ( 0.000 0.000 -0.000) 0.000 8.193 ( 0.000 -0.000 -0.000) 0.000 8.223 ( 0.000 0.000 0.000) 0.000 8.267 ( 0.000 0.000 0.000) 0.000 8.267 ( 0.000 0.000 -0.000) 0.000 8.329 ( 0.000 0.000 0.000) 0.000 8.520 ( 0.000 0.000 0.000) 0.000 8.555 ( 0.000 0.000 -0.000) 0.000 8.555 ( 0.000 0.000 0.000) 0.000 8.648 ( 0.000 -0.000 0.000) 0.000 8.648 ( 0.000 0.000 0.000) 0.000 8.649 ( 0.000 0.000 0.000) 0.000 8.865 ( 0.000 0.000 0.000) 0.000 8.967 ( 0.000 0.000 0.000) 0.000 9.109 ( 0.000 0.000 0.000) 0.000 9.285 ( 0.000 -0.000 0.000) 0.000 9.309 ( -0.000 0.000 0.000) 0.000 9.379 ( 0.000 0.000 -0.000) 0.000 9.379 ( 0.000 0.000 0.000) 0.000 9.398 ( 0.000 0.000 0.000) 0.000 9.468 ( 0.000 0.000 0.000) 0.000 9.468 ( 0.000 0.000 0.000) 0.000 9.555 ( 0.000 0.000 0.000) 0.000 9.727 ( 0.000 -0.000 0.000) 0.000 9.727 ( 0.000 0.000 0.000) 0.000 9.898 ( 0.000 0.000 0.000) 0.000 11.318 ( 0.000 0.000 0.000) 0.000 11.339 ( 0.000 0.000 -0.000) 0.000 11.339 ( 0.000 0.000 -0.000) 0.000 11.360 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/28) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.336 ( 15.921 -0.139 0.000) 15.922 0.356 ( 16.527 -16.058 0.000) 23.044 0.674 ( 28.677 6.788 0.000) 29.470 0.712 ( -1.159 0.246 0.000) 1.185 0.736 ( 0.451 -0.629 0.000) 0.774 0.789 ( 3.688 0.957 0.000) 3.811 0.817 ( -3.122 -1.372 0.000) 3.411 0.916 ( -3.333 0.151 0.000) 3.336 0.938 ( -2.292 -1.223 0.000) 2.598 0.955 ( -1.982 0.320 0.000) 2.007 0.990 ( -4.639 8.779 0.000) 9.930 1.033 ( 2.187 -0.260 0.000) 2.202 1.105 ( 1.106 -3.937 0.000) 4.089 1.143 ( -0.105 -0.474 0.000) 0.486 1.152 ( 0.827 -1.966 0.000) 2.133 1.182 ( -0.969 -0.517 0.000) 1.099 1.194 ( -0.905 0.158 0.000) 0.919 1.229 ( 2.232 1.584 0.000) 2.737 1.328 ( -0.397 0.078 0.000) 0.405 1.391 ( 1.612 2.918 0.000) 3.334 1.455 ( -0.530 -1.507 0.000) 1.598 1.461 ( 1.541 -1.210 0.000) 1.960 1.479 ( 0.862 2.280 0.000) 2.437 1.545 ( 4.590 -0.939 0.000) 4.685 1.554 ( -5.499 -1.645 0.000) 5.740 1.586 ( 0.116 1.385 0.000) 1.390 1.614 ( 1.175 -0.240 0.000) 1.199 1.664 ( -1.990 -0.629 0.000) 2.087 1.693 ( -0.677 -1.272 0.000) 1.441 1.753 ( 0.282 -0.039 0.000) 0.285 1.768 ( 0.742 -1.319 0.000) 1.513 1.810 ( -4.773 3.901 0.000) 6.164 1.868 ( -0.771 0.091 0.000) 0.777 1.898 ( 1.967 -0.286 0.000) 1.987 1.987 ( -2.995 -0.926 0.000) 3.135 2.055 ( 0.202 -0.972 0.000) 0.993 2.108 ( -0.811 1.772 0.000) 1.949 2.125 ( -1.300 -0.291 0.000) 1.332 2.157 ( -7.252 -1.704 0.000) 7.450 2.207 ( 2.550 -0.560 0.000) 2.611 2.228 ( -4.797 -0.455 0.000) 4.819 2.232 ( -3.999 3.484 0.000) 5.304 2.261 ( 0.424 -0.387 0.000) 0.574 2.297 ( 1.683 0.501 0.000) 1.756 2.330 ( -1.085 -4.008 0.000) 4.152 2.386 ( 1.990 1.661 0.000) 2.592 2.395 ( 5.755 -0.220 0.000) 5.759 2.460 ( -0.709 -1.753 0.000) 1.891 2.522 ( 0.521 1.399 0.000) 1.492 2.568 ( -0.520 -0.123 0.000) 0.535 2.652 ( -1.070 -0.283 0.000) 1.107 2.668 ( 0.282 -0.530 0.000) 0.601 2.679 ( -1.753 1.634 0.000) 2.396 2.729 ( -2.898 -2.421 0.000) 3.777 2.782 ( 1.982 1.290 0.000) 2.365 2.812 ( -4.082 1.140 0.000) 4.238 2.841 ( 1.628 1.967 0.000) 2.553 2.852 ( -1.844 -1.427 0.000) 2.332 2.943 ( 1.087 1.289 0.000) 1.686 2.960 ( -1.196 1.974 0.000) 2.308 2.975 ( 3.004 -1.457 0.000) 3.339 2.984 ( 4.233 -3.116 0.000) 5.256 3.193 ( -4.456 1.334 0.000) 4.651 3.227 ( -0.662 -0.055 0.000) 0.664 3.257 ( 2.945 -1.025 0.000) 3.119 3.258 ( 1.323 1.314 0.000) 1.864 3.272 ( -1.574 -2.913 0.000) 3.311 3.291 ( 1.617 0.307 0.000) 1.646 3.339 ( 2.909 0.184 0.000) 2.915 3.340 ( -0.560 2.284 0.000) 2.351 3.408 ( 3.720 -1.201 0.000) 3.910 3.497 ( 4.118 0.647 0.000) 4.168 3.547 ( -0.798 0.142 0.000) 0.811 3.656 ( -5.731 -2.769 0.000) 6.365 3.672 ( -5.765 4.230 0.000) 7.150 3.757 ( -0.968 -2.020 0.000) 2.240 3.770 ( 1.225 -0.002 0.000) 1.225 3.811 ( -3.863 -1.577 0.000) 4.172 3.876 ( -1.429 2.650 0.000) 3.010 3.940 ( -4.907 -0.143 0.000) 4.909 3.948 ( 6.104 1.732 0.000) 6.345 4.011 ( 5.813 -1.796 0.000) 6.084 4.032 ( 0.814 0.304 0.000) 0.869 4.075 ( -1.912 0.875 0.000) 2.103 4.132 ( 0.153 -1.531 0.000) 1.539 4.262 ( 4.872 0.379 0.000) 4.887 4.357 ( 0.241 0.221 0.000) 0.327 4.432 ( -6.665 -0.709 0.000) 6.702 4.447 ( -0.738 -0.153 0.000) 0.754 4.532 ( -3.855 1.493 0.000) 4.134 4.648 ( 3.943 -1.088 0.000) 4.090 4.854 ( -1.870 0.335 0.000) 1.900 4.884 ( 1.004 -0.311 0.000) 1.051 4.888 ( 6.508 0.461 0.000) 6.525 4.956 ( -0.261 -0.261 0.000) 0.369 5.272 ( -3.490 0.017 0.000) 3.490 5.459 ( 2.340 -0.010 0.000) 2.340 5.746 ( -5.169 -0.020 0.000) 5.169 6.443 ( 3.492 0.537 0.000) 3.533 6.475 ( 6.219 -0.583 0.000) 6.247 6.805 ( -5.652 0.011 0.000) 5.652 6.840 ( -2.948 -0.006 0.000) 2.948 7.278 ( 1.772 0.182 0.000) 1.781 7.389 ( 0.539 -0.643 0.000) 0.839 7.403 ( -0.608 -0.152 0.000) 0.626 7.427 ( 3.680 0.392 0.000) 3.701 7.428 ( -1.127 0.141 0.000) 1.136 7.499 ( 0.136 -0.356 0.000) 0.381 7.550 ( -0.102 0.323 0.000) 0.338 7.569 ( 1.818 -0.237 0.000) 1.833 7.668 ( -2.492 0.334 0.000) 2.514 7.767 ( -1.097 -0.020 0.000) 1.097 7.964 ( 0.501 0.026 0.000) 0.502 8.031 ( -1.107 0.069 0.000) 1.109 8.188 ( -0.435 -1.495 0.000) 1.557 8.199 ( -1.477 4.060 0.000) 4.320 8.236 ( 3.698 1.538 0.000) 4.005 8.296 ( 2.040 -4.059 0.000) 4.543 8.338 ( 0.905 -0.153 0.000) 0.918 8.473 ( -0.871 -2.127 0.000) 2.299 8.503 ( -1.937 0.073 0.000) 1.939 8.549 ( -0.605 -1.287 0.000) 1.422 8.566 ( -4.443 -1.249 0.000) 4.616 8.610 ( 0.613 2.141 0.000) 2.227 8.620 ( -2.283 4.721 0.000) 5.244 8.682 ( 0.365 -3.726 0.000) 3.744 8.936 ( 6.008 0.433 0.000) 6.023 9.004 ( 3.357 0.997 0.000) 3.502 9.142 ( 3.042 0.022 0.000) 3.042 9.261 ( -3.386 0.150 0.000) 3.390 9.299 ( 0.580 -0.601 0.000) 0.835 9.338 ( -4.924 -0.265 0.000) 4.931 9.373 ( -0.544 0.329 0.000) 0.636 9.408 ( 2.096 0.052 0.000) 2.097 9.463 ( -1.354 1.036 0.000) 1.705 9.488 ( 0.409 -0.853 0.000) 0.946 9.570 ( 1.533 0.016 0.000) 1.533 9.709 ( -1.640 -0.222 0.000) 1.655 9.745 ( 1.766 0.178 0.000) 1.775 9.885 ( -1.360 -0.003 0.000) 1.360 11.321 ( 0.332 0.020 0.000) 0.332 11.339 ( -0.029 -0.247 0.000) 0.249 11.358 ( -0.107 0.295 0.000) 0.314 11.359 ( -0.076 -0.027 0.000) 0.081 ======================= Grid point 2 (3/28) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.620 ( 12.015 -0.371 0.000) 12.021 0.622 ( 8.116 -10.086 0.000) 12.946 0.685 ( -1.282 1.320 0.000) 1.840 0.745 ( 2.642 -5.870 0.000) 6.437 0.798 ( -2.203 -0.581 0.000) 2.278 0.814 ( 2.261 -0.268 0.000) 2.277 0.837 ( -1.866 0.051 0.000) 1.867 0.862 ( -5.330 7.232 0.000) 8.984 0.908 ( -2.427 1.041 0.000) 2.641 0.913 ( -3.067 3.258 0.000) 4.475 1.067 ( 2.002 -0.432 0.000) 2.048 1.098 ( -1.262 -0.057 0.000) 1.263 1.143 ( 0.036 -0.406 0.000) 0.408 1.149 ( 0.339 0.430 0.000) 0.547 1.187 ( 1.229 -2.553 0.000) 2.833 1.190 ( 0.373 -0.746 0.000) 0.834 1.219 ( 13.290 4.341 0.000) 13.982 1.267 ( 3.258 -0.043 0.000) 3.258 1.326 ( 0.271 0.596 0.000) 0.654 1.391 ( -5.474 0.311 0.000) 5.482 1.418 ( -1.661 -0.979 0.000) 1.928 1.436 ( -3.290 0.371 0.000) 3.311 1.483 ( 5.009 5.046 0.000) 7.110 1.515 ( 1.578 1.090 0.000) 1.918 1.595 ( -0.664 -2.900 0.000) 2.976 1.610 ( 0.447 -1.757 0.000) 1.813 1.648 ( 2.472 2.350 0.000) 3.411 1.650 ( 2.886 -0.246 0.000) 2.896 1.701 ( -0.205 1.485 0.000) 1.499 1.730 ( 2.895 -1.903 0.000) 3.464 1.763 ( -0.636 -1.351 0.000) 1.493 1.824 ( 1.475 2.235 0.000) 2.678 1.832 ( -3.877 0.137 0.000) 3.880 1.917 ( -7.000 -4.799 0.000) 8.487 1.937 ( -5.145 0.658 0.000) 5.187 1.939 ( -1.529 -0.724 0.000) 1.692 2.041 ( -1.092 -1.956 0.000) 2.240 2.050 ( -3.264 2.014 0.000) 3.836 2.101 ( 0.475 3.485 0.000) 3.517 2.133 ( -2.604 -2.596 0.000) 3.677 2.245 ( 1.098 -0.353 0.000) 1.153 2.262 ( 1.138 -0.337 0.000) 1.187 2.275 ( 0.513 -0.438 0.000) 0.674 2.280 ( -2.267 -1.352 0.000) 2.639 2.329 ( 2.212 0.842 0.000) 2.366 2.388 ( -2.994 -0.054 0.000) 2.995 2.459 ( 2.246 0.430 0.000) 2.287 2.489 ( 1.287 -0.569 0.000) 1.407 2.551 ( 2.814 2.277 0.000) 3.620 2.582 ( 1.701 -1.216 0.000) 2.091 2.618 ( -1.263 -0.564 0.000) 1.383 2.656 ( -2.695 -0.508 0.000) 2.743 2.668 ( 0.341 -0.644 0.000) 0.729 2.681 ( -0.502 0.615 0.000) 0.794 2.757 ( -1.134 1.685 0.000) 2.031 2.784 ( -2.645 0.118 0.000) 2.648 2.851 ( 1.832 -2.018 0.000) 2.726 2.866 ( 1.843 -0.191 0.000) 1.853 2.925 ( -1.821 5.287 0.000) 5.591 2.937 ( -1.580 -0.782 0.000) 1.763 3.024 ( 1.706 -0.533 0.000) 1.788 3.043 ( 0.200 -2.152 0.000) 2.161 3.155 ( 1.336 0.135 0.000) 1.343 3.197 ( -2.112 0.090 0.000) 2.113 3.263 ( 0.534 -1.796 0.000) 1.874 3.270 ( 0.344 0.548 0.000) 0.647 3.293 ( 1.057 -0.179 0.000) 1.072 3.319 ( -1.324 0.303 0.000) 1.358 3.381 ( 6.143 1.065 0.000) 6.235 3.428 ( 5.409 -0.487 0.000) 5.431 3.464 ( 1.097 -0.320 0.000) 1.143 3.522 ( -3.088 0.834 0.000) 3.198 3.522 ( -3.017 0.801 0.000) 3.122 3.548 ( -6.005 -0.147 0.000) 6.007 3.609 ( 4.417 0.741 0.000) 4.479 3.715 ( -5.407 -1.304 0.000) 5.562 3.763 ( 1.874 -2.381 0.000) 3.030 3.804 ( 1.894 0.684 0.000) 2.014 3.831 ( -4.517 4.450 0.000) 6.340 3.843 ( -2.217 -2.383 0.000) 3.254 4.019 ( 1.173 0.690 0.000) 1.361 4.043 ( -1.396 0.799 0.000) 1.608 4.079 ( 3.971 0.104 0.000) 3.972 4.131 ( -0.927 -1.008 0.000) 1.369 4.145 ( 6.838 -1.570 0.000) 7.016 4.281 ( -6.263 1.214 0.000) 6.380 4.351 ( 1.885 -1.904 0.000) 2.680 4.366 ( 0.505 1.480 0.000) 1.564 4.430 ( -0.666 -1.207 0.000) 1.378 4.453 ( -3.265 1.711 0.000) 3.686 4.728 ( 3.959 -1.104 0.000) 4.110 4.801 ( -3.270 0.740 0.000) 3.353 4.909 ( 1.425 -0.583 0.000) 1.540 4.935 ( -1.035 0.914 0.000) 1.381 5.038 ( 7.275 -0.488 0.000) 7.291 5.174 ( -6.062 0.127 0.000) 6.063 5.527 ( 4.384 -0.045 0.000) 4.384 5.630 ( -5.782 0.036 0.000) 5.782 6.540 ( 5.998 0.046 0.000) 5.998 6.618 ( 7.381 -0.127 0.000) 7.382 6.673 ( -6.998 0.032 0.000) 6.998 6.752 ( -5.723 0.014 0.000) 5.723 7.321 ( 2.474 0.519 0.000) 2.528 7.371 ( -2.351 -0.575 0.000) 2.420 7.402 ( 0.672 -0.740 0.000) 0.999 7.414 ( -0.474 0.598 0.000) 0.763 7.492 ( 1.775 -0.226 0.000) 1.790 7.501 ( 0.086 -0.254 0.000) 0.268 7.554 ( 1.515 0.528 0.000) 1.605 7.609 ( -3.205 0.253 0.000) 3.215 7.634 ( 4.231 -0.002 0.000) 4.231 7.718 ( -3.666 -0.135 0.000) 3.669 7.983 ( 1.235 0.049 0.000) 1.236 8.008 ( -1.176 0.064 0.000) 1.178 8.178 ( -0.504 3.350 0.000) 3.387 8.178 ( -0.420 -2.465 0.000) 2.500 8.316 ( 3.459 2.945 0.000) 4.543 8.332 ( 1.221 -2.910 0.000) 3.155 8.363 ( 1.861 -0.841 0.000) 2.043 8.430 ( -3.860 -0.533 0.000) 3.896 8.469 ( -0.333 -2.118 0.000) 2.144 8.491 ( -2.655 0.638 0.000) 2.730 8.546 ( 0.537 -2.913 0.000) 2.962 8.573 ( -2.083 4.384 0.000) 4.854 8.637 ( 1.800 4.082 0.000) 4.461 8.671 ( -1.345 -4.628 0.000) 4.820 9.073 ( 7.220 0.634 0.000) 7.248 9.087 ( 4.625 0.990 0.000) 4.730 9.180 ( -4.459 -0.309 0.000) 4.469 9.203 ( -1.550 -0.144 0.000) 1.556 9.232 ( -1.199 0.030 0.000) 1.199 9.288 ( -2.319 -1.200 0.000) 2.611 9.379 ( 1.659 1.242 0.000) 2.072 9.424 ( -2.361 -0.359 0.000) 2.388 9.450 ( 1.943 -0.181 0.000) 1.951 9.481 ( -1.039 0.107 0.000) 1.044 9.612 ( 2.555 0.201 0.000) 2.563 9.666 ( -2.588 -0.318 0.000) 2.608 9.792 ( 2.730 0.157 0.000) 2.734 9.846 ( -2.450 -0.062 0.000) 2.451 11.329 ( 0.437 0.141 0.000) 0.459 11.337 ( -0.253 -0.325 0.000) 0.412 11.356 ( -0.011 0.387 0.000) 0.387 11.357 ( -0.100 -0.178 0.000) 0.205 ======================= Grid point 6 (4/28) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.458 ( 9.752 10.039 0.000) 13.996 0.460 ( -0.191 21.219 0.000) 21.219 0.701 ( -0.364 -1.402 0.000) 1.448 0.742 ( -0.248 1.114 0.000) 1.142 0.774 ( 0.710 1.669 0.000) 1.814 0.777 ( -3.215 -1.903 0.000) 3.735 0.892 ( -1.026 -4.316 0.000) 4.437 0.894 ( -1.479 -1.959 0.000) 2.454 0.932 ( 0.373 -1.065 0.000) 1.128 0.965 ( 21.374 13.369 0.000) 25.210 0.980 ( 3.525 -3.326 0.000) 4.846 1.045 ( 2.061 2.016 0.000) 2.883 1.120 ( -0.358 -0.439 0.000) 0.566 1.145 ( -0.299 0.380 0.000) 0.483 1.164 ( -3.127 2.688 0.000) 4.124 1.167 ( -0.851 -1.062 0.000) 1.361 1.181 ( -0.766 0.020 0.000) 0.766 1.246 ( 2.921 0.973 0.000) 3.079 1.324 ( -0.260 -0.467 0.000) 0.534 1.382 ( 1.234 -2.922 0.000) 3.172 1.450 ( -1.028 -1.345 0.000) 1.693 1.472 ( -3.627 -2.786 0.000) 4.574 1.515 ( 3.583 -0.065 0.000) 3.584 1.533 ( 0.213 3.247 0.000) 3.254 1.549 ( 0.233 4.746 0.000) 4.751 1.559 ( -0.175 -3.715 0.000) 3.719 1.623 ( 0.568 1.009 0.000) 1.158 1.643 ( -1.915 -0.418 0.000) 1.960 1.699 ( -2.152 0.200 0.000) 2.161 1.748 ( 1.454 0.527 0.000) 1.547 1.759 ( 0.414 0.666 0.000) 0.784 1.809 ( -0.799 -4.131 0.000) 4.208 1.878 ( 0.725 0.005 0.000) 0.725 1.909 ( 0.398 1.821 0.000) 1.864 2.003 ( -2.297 0.726 0.000) 2.409 2.011 ( 0.134 -1.771 0.000) 1.776 2.060 ( -9.518 -7.709 0.000) 12.249 2.133 ( 1.190 -2.219 0.000) 2.518 2.138 ( -3.630 -3.500 0.000) 5.043 2.150 ( -3.124 -0.848 0.000) 3.237 2.174 ( -1.150 1.158 0.000) 1.632 2.228 ( 2.410 -1.507 0.000) 2.843 2.293 ( 0.104 1.064 0.000) 1.070 2.317 ( -3.859 2.172 0.000) 4.428 2.329 ( 3.814 2.379 0.000) 4.495 2.408 ( 2.578 0.513 0.000) 2.629 2.443 ( 4.207 4.555 0.000) 6.201 2.473 ( -0.904 1.462 0.000) 1.719 2.542 ( -1.678 -0.976 0.000) 1.941 2.555 ( 1.769 0.795 0.000) 1.939 2.635 ( -0.584 -4.246 0.000) 4.286 2.664 ( -1.737 1.080 0.000) 2.045 2.687 ( 2.161 0.715 0.000) 2.276 2.716 ( -1.105 0.842 0.000) 1.389 2.775 ( -1.372 -3.076 0.000) 3.368 2.794 ( 0.451 0.177 0.000) 0.484 2.838 ( -2.668 -0.274 0.000) 2.682 2.874 ( 3.838 -1.375 0.000) 4.077 2.908 ( -2.308 -3.313 0.000) 4.038 2.941 ( 0.151 -0.323 0.000) 0.356 3.011 ( 1.712 3.222 0.000) 3.649 3.036 ( 1.768 5.227 0.000) 5.518 3.176 ( -0.078 -2.909 0.000) 2.910 3.216 ( 0.035 0.359 0.000) 0.361 3.245 ( -0.976 -0.686 0.000) 1.193 3.256 ( -4.214 1.228 0.000) 4.389 3.279 ( 2.145 0.283 0.000) 2.163 3.292 ( 0.596 0.624 0.000) 0.863 3.337 ( 1.108 -2.157 0.000) 2.425 3.388 ( 4.288 3.939 0.000) 5.823 3.406 ( 0.167 1.645 0.000) 1.653 3.529 ( 2.442 1.503 0.000) 2.868 3.540 ( -0.541 -0.711 0.000) 0.893 3.548 ( -4.844 -5.461 0.000) 7.300 3.712 ( -0.691 -1.756 0.000) 1.888 3.768 ( -4.977 -2.539 0.000) 5.587 3.769 ( 1.703 -0.328 0.000) 1.734 3.796 ( -2.313 3.690 0.000) 4.355 3.814 ( -1.931 -4.738 0.000) 5.116 3.901 ( 2.917 -0.402 0.000) 2.945 3.990 ( 0.535 -0.370 0.000) 0.650 4.023 ( -1.416 -3.068 0.000) 3.379 4.027 ( -0.284 1.054 0.000) 1.092 4.106 ( 4.777 5.304 0.000) 7.139 4.121 ( -1.869 0.299 0.000) 1.893 4.306 ( 3.564 3.062 0.000) 4.699 4.358 ( -5.983 -5.057 0.000) 7.834 4.360 ( 0.764 0.014 0.000) 0.765 4.443 ( -0.646 -0.092 0.000) 0.652 4.537 ( 0.118 -2.276 0.000) 2.279 4.671 ( 1.326 3.615 0.000) 3.850 4.852 ( -0.272 -1.805 0.000) 1.825 4.877 ( -0.482 0.957 0.000) 1.072 4.912 ( 2.525 0.979 0.000) 2.708 4.967 ( 1.233 2.241 0.000) 2.558 5.239 ( -3.121 -3.185 0.000) 4.460 5.483 ( 2.301 2.334 0.000) 3.278 5.712 ( -3.176 -3.177 0.000) 4.492 6.418 ( 0.626 0.542 0.000) 0.828 6.574 ( 6.499 6.682 0.000) 9.322 6.713 ( -6.193 -6.215 0.000) 8.774 6.865 ( -0.200 -0.199 0.000) 0.283 7.291 ( 1.475 0.954 0.000) 1.756 7.391 ( -0.297 0.821 0.000) 0.873 7.399 ( -1.093 -0.259 0.000) 1.124 7.414 ( -0.658 -1.388 0.000) 1.536 7.450 ( 2.153 1.908 0.000) 2.877 7.491 ( -0.341 0.025 0.000) 0.342 7.554 ( 0.216 -0.741 0.000) 0.772 7.581 ( 1.658 2.208 0.000) 2.761 7.653 ( -1.501 -1.940 0.000) 2.453 7.755 ( -1.439 -1.347 0.000) 1.971 7.969 ( 0.578 0.475 0.000) 0.748 8.022 ( -0.676 -0.794 0.000) 1.043 8.171 ( 1.046 -3.045 0.000) 3.220 8.195 ( -1.920 1.676 0.000) 2.548 8.255 ( 4.190 0.376 0.000) 4.207 8.315 ( -0.917 2.755 0.000) 2.903 8.339 ( 0.055 0.533 0.000) 0.536 8.457 ( -2.818 -0.454 0.000) 2.854 8.491 ( -1.240 -0.557 0.000) 1.359 8.536 ( -3.051 -2.026 0.000) 3.662 8.548 ( -0.695 0.899 0.000) 1.137 8.589 ( 0.775 -3.773 0.000) 3.852 8.666 ( 3.840 1.747 0.000) 4.219 8.727 ( 0.062 4.080 0.000) 4.080 8.966 ( 3.833 2.732 0.000) 4.707 9.008 ( 2.621 0.771 0.000) 2.732 9.168 ( 2.481 2.400 0.000) 3.452 9.231 ( -3.020 -3.068 0.000) 4.305 9.294 ( -0.323 1.041 0.000) 1.090 9.299 ( -4.116 -3.666 0.000) 5.512 9.378 ( -0.005 -1.201 0.000) 1.201 9.423 ( 1.690 1.827 0.000) 2.489 9.437 ( -1.434 -1.770 0.000) 2.278 9.502 ( 0.199 0.421 0.000) 0.466 9.584 ( 1.546 1.437 0.000) 2.111 9.722 ( -1.174 0.846 0.000) 1.447 9.733 ( 1.212 -0.676 0.000) 1.388 9.870 ( -1.435 -1.407 0.000) 2.010 11.324 ( 0.350 0.275 0.000) 0.445 11.339 ( -0.218 0.252 0.000) 0.333 11.357 ( 0.181 -0.372 0.000) 0.414 11.359 ( -0.135 -0.035 0.000) 0.139 ======================= Grid point 7 (5/28) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.529 ( 5.816 7.442 0.000) 9.445 0.658 ( 8.722 3.710 0.000) 9.478 0.701 ( 0.840 0.456 0.000) 0.956 0.720 ( -1.006 0.998 0.000) 1.418 0.791 ( -0.303 0.033 0.000) 0.305 0.799 ( 4.384 -0.525 0.000) 4.416 0.850 ( -2.724 0.591 0.000) 2.787 0.867 ( -1.715 -0.956 0.000) 1.963 0.930 ( 0.248 1.405 0.000) 1.427 1.054 ( -0.931 0.327 0.000) 0.987 1.054 ( 1.327 -0.763 0.000) 1.531 1.090 ( -0.317 0.936 0.000) 0.988 1.125 ( 1.215 -1.632 0.000) 2.035 1.151 ( -0.474 -0.218 0.000) 0.522 1.153 ( 1.136 -0.394 0.000) 1.202 1.161 ( 0.119 -1.741 0.000) 1.745 1.278 ( 0.880 1.455 0.000) 1.700 1.317 ( 3.525 2.956 0.000) 4.601 1.326 ( 0.906 -0.282 0.000) 0.949 1.357 ( -3.147 -1.271 0.000) 3.394 1.408 ( -1.101 -3.299 0.000) 3.478 1.414 ( -2.282 -1.577 0.000) 2.774 1.526 ( -3.228 1.784 0.000) 3.688 1.541 ( 0.306 -1.243 0.000) 1.280 1.590 ( 2.167 0.460 0.000) 2.215 1.620 ( 3.389 4.547 0.000) 5.671 1.643 ( 1.129 -1.001 0.000) 1.509 1.654 ( 3.373 -4.694 0.000) 5.780 1.678 ( 3.023 2.086 0.000) 3.672 1.712 ( -8.075 -3.504 0.000) 8.802 1.777 ( 3.577 3.984 0.000) 5.354 1.812 ( 1.369 -1.787 0.000) 2.251 1.827 ( -3.642 -1.666 0.000) 4.005 1.881 ( -1.872 3.511 0.000) 3.979 1.947 ( 0.168 0.623 0.000) 0.645 1.964 ( -1.340 1.771 0.000) 2.221 2.007 ( -0.574 -1.472 0.000) 1.580 2.062 ( -3.337 -3.882 0.000) 5.120 2.097 ( -2.318 2.270 0.000) 3.245 2.138 ( -0.140 -0.900 0.000) 0.910 2.190 ( 2.736 -0.756 0.000) 2.839 2.213 ( -2.992 -0.510 0.000) 3.035 2.297 ( 0.552 0.625 0.000) 0.834 2.303 ( 1.708 0.803 0.000) 1.887 2.385 ( 1.036 2.440 0.000) 2.650 2.402 ( -2.423 0.746 0.000) 2.535 2.481 ( 1.795 0.860 0.000) 1.990 2.501 ( 0.338 1.977 0.000) 2.005 2.544 ( 0.766 -1.007 0.000) 1.266 2.589 ( 3.067 1.340 0.000) 3.347 2.622 ( 0.842 0.881 0.000) 1.219 2.632 ( -1.996 -1.246 0.000) 2.353 2.703 ( 0.056 0.824 0.000) 0.826 2.726 ( -0.115 5.374 0.000) 5.375 2.761 ( -2.037 -1.456 0.000) 2.504 2.788 ( -0.348 -1.655 0.000) 1.692 2.788 ( -1.469 -0.781 0.000) 1.663 2.837 ( -0.152 -2.264 0.000) 2.269 2.913 ( -2.873 -1.377 0.000) 3.186 2.990 ( 3.237 -3.274 0.000) 4.604 3.039 ( -1.182 5.404 0.000) 5.532 3.048 ( 1.985 2.436 0.000) 3.142 3.176 ( 0.057 1.404 0.000) 1.405 3.206 ( -1.563 0.405 0.000) 1.615 3.215 ( 1.295 -2.620 0.000) 2.923 3.246 ( 1.353 -1.790 0.000) 2.244 3.303 ( 0.497 0.172 0.000) 0.526 3.318 ( -1.889 -0.191 0.000) 1.899 3.342 ( 3.906 -2.147 0.000) 4.457 3.421 ( -3.805 -3.770 0.000) 5.356 3.458 ( 0.547 -2.600 0.000) 2.657 3.463 ( 1.171 0.198 0.000) 1.188 3.541 ( 1.874 2.243 0.000) 2.923 3.610 ( 4.512 -0.298 0.000) 4.522 3.643 ( -5.430 1.951 0.000) 5.770 3.678 ( -3.784 -1.374 0.000) 4.026 3.721 ( -2.140 1.397 0.000) 2.556 3.758 ( -2.698 -4.323 0.000) 5.096 3.841 ( 4.135 0.857 0.000) 4.223 3.942 ( -3.343 4.045 0.000) 5.248 4.006 ( 2.668 -1.795 0.000) 3.215 4.007 ( -2.205 -3.931 0.000) 4.507 4.022 ( 2.695 -1.453 0.000) 3.062 4.113 ( 0.421 -0.333 0.000) 0.537 4.185 ( 3.180 2.171 0.000) 3.850 4.241 ( -4.910 -3.994 0.000) 6.329 4.366 ( 1.855 2.079 0.000) 2.786 4.392 ( 1.999 0.188 0.000) 2.008 4.423 ( -0.837 1.756 0.000) 1.945 4.498 ( -3.356 1.949 0.000) 3.880 4.721 ( 3.526 0.682 0.000) 3.591 4.819 ( -2.779 0.412 0.000) 2.809 4.887 ( 1.123 -1.084 0.000) 1.560 4.931 ( -0.653 -1.193 0.000) 1.360 5.041 ( 5.482 0.834 0.000) 5.545 5.155 ( -4.978 -1.881 0.000) 5.321 5.546 ( 3.854 1.806 0.000) 4.256 5.632 ( -4.396 0.005 0.000) 4.396 6.471 ( 4.474 -3.410 0.000) 5.626 6.584 ( -6.355 -5.639 0.000) 8.496 6.709 ( 6.524 5.828 0.000) 8.748 6.820 ( -4.126 3.502 0.000) 5.412 7.330 ( 2.304 0.044 0.000) 2.304 7.360 ( -2.279 -0.583 0.000) 2.353 7.390 ( 0.169 -0.054 0.000) 0.178 7.408 ( -0.186 -0.875 0.000) 0.894 7.485 ( 1.028 -0.141 0.000) 1.038 7.496 ( 0.696 0.074 0.000) 0.700 7.564 ( 1.223 0.040 0.000) 1.224 7.604 ( -3.269 -0.994 0.000) 3.417 7.639 ( 3.660 0.585 0.000) 3.707 7.707 ( -3.143 -0.857 0.000) 3.258 7.986 ( 1.003 0.233 0.000) 1.029 8.005 ( -0.987 -0.321 0.000) 1.038 8.160 ( -1.392 0.389 0.000) 1.446 8.201 ( 1.390 -3.039 0.000) 3.342 8.294 ( -1.027 2.650 0.000) 2.842 8.324 ( 1.250 -1.065 0.000) 1.642 8.363 ( 3.422 0.487 0.000) 3.456 8.412 ( -2.132 -2.564 0.000) 3.334 8.457 ( -0.976 1.645 0.000) 1.912 8.497 ( -0.988 -0.460 0.000) 1.090 8.537 ( -0.147 0.932 0.000) 0.944 8.593 ( -0.406 -2.653 0.000) 2.684 8.703 ( -1.610 7.439 0.000) 7.611 8.729 ( 2.596 4.579 0.000) 5.264 9.072 ( 5.795 -0.782 0.000) 5.847 9.082 ( 4.047 -1.130 0.000) 4.202 9.154 ( -4.172 -1.912 0.000) 4.589 9.187 ( -6.018 -1.867 0.000) 6.301 9.237 ( 3.539 0.877 0.000) 3.646 9.278 ( -1.675 0.439 0.000) 1.732 9.381 ( 0.695 -1.292 0.000) 1.467 9.396 ( -2.466 -1.885 0.000) 3.104 9.461 ( 1.865 1.151 0.000) 2.191 9.494 ( -1.011 0.680 0.000) 1.218 9.630 ( 2.793 1.529 0.000) 3.184 9.678 ( -2.623 1.579 0.000) 3.062 9.778 ( 2.657 -1.493 0.000) 3.047 9.829 ( -2.579 -1.545 0.000) 3.006 11.334 ( 0.588 0.276 0.000) 0.650 11.335 ( -0.209 0.168 0.000) 0.268 11.354 ( -0.324 -0.123 0.000) 0.346 11.359 ( 0.009 -0.141 0.000) 0.141 ======================= Grid point 8 (6/28) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.623 ( 0.005 0.626 0.000) 0.626 0.684 ( -3.819 2.463 0.000) 4.544 0.695 ( -0.710 0.719 0.000) 1.011 0.746 ( 0.527 0.157 0.000) 0.549 0.798 ( 1.585 -0.065 0.000) 1.587 0.827 ( 0.650 0.968 0.000) 1.166 0.838 ( 0.246 0.693 0.000) 0.736 0.875 ( 0.186 -0.135 0.000) 0.230 0.920 ( -8.968 0.728 0.000) 8.997 0.944 ( 1.149 3.128 0.000) 3.333 1.073 ( -1.908 0.162 0.000) 1.915 1.089 ( 1.986 -0.901 0.000) 2.181 1.147 ( 0.797 -0.423 0.000) 0.902 1.147 ( 0.050 -0.110 0.000) 0.121 1.174 ( 0.797 -3.513 0.000) 3.602 1.183 ( -1.340 -1.395 0.000) 1.934 1.281 ( -11.756 12.125 0.000) 16.888 1.282 ( -2.097 1.237 0.000) 2.434 1.325 ( 2.546 -3.015 0.000) 3.946 1.326 ( -1.200 0.643 0.000) 1.361 1.402 ( 1.388 -4.692 0.000) 4.893 1.405 ( 1.337 -2.796 0.000) 3.099 1.435 ( 6.245 -0.580 0.000) 6.272 1.534 ( -0.871 2.990 0.000) 3.114 1.578 ( -0.955 -2.972 0.000) 3.122 1.619 ( -1.146 -0.469 0.000) 1.238 1.649 ( 0.787 2.500 0.000) 2.621 1.663 ( -2.930 0.596 0.000) 2.990 1.679 ( 0.978 -0.778 0.000) 1.250 1.757 ( 2.560 -2.447 0.000) 3.541 1.785 ( -3.579 0.831 0.000) 3.675 1.799 ( -3.103 3.046 0.000) 4.349 1.853 ( 3.522 -2.370 0.000) 4.245 1.894 ( 2.252 0.008 0.000) 2.252 1.966 ( 1.591 1.150 0.000) 1.963 1.971 ( 0.782 0.748 0.000) 1.082 2.023 ( -0.833 -3.452 0.000) 3.551 2.026 ( 5.091 -0.742 0.000) 5.145 2.086 ( 1.468 1.997 0.000) 2.479 2.140 ( 0.547 -1.359 0.000) 1.465 2.188 ( -0.148 -2.096 0.000) 2.101 2.243 ( -0.091 0.859 0.000) 0.864 2.311 ( -0.685 0.394 0.000) 0.790 2.350 ( 5.637 1.837 0.000) 5.929 2.363 ( -1.300 3.005 0.000) 3.274 2.365 ( -2.302 -1.625 0.000) 2.818 2.511 ( -1.919 -1.201 0.000) 2.264 2.511 ( -0.485 1.226 0.000) 1.319 2.519 ( 1.449 5.033 0.000) 5.238 2.566 ( -3.078 -0.990 0.000) 3.233 2.646 ( -4.039 -0.664 0.000) 4.093 2.654 ( 2.464 1.521 0.000) 2.896 2.694 ( 3.215 0.681 0.000) 3.287 2.702 ( -2.739 -1.362 0.000) 3.058 2.724 ( 1.608 1.939 0.000) 2.519 2.787 ( 2.261 1.434 0.000) 2.678 2.833 ( 1.100 -2.181 0.000) 2.443 2.851 ( -0.349 -1.293 0.000) 1.339 2.863 ( 0.164 -1.332 0.000) 1.342 2.955 ( -2.352 0.337 0.000) 2.376 3.051 ( -0.276 1.692 0.000) 1.714 3.086 ( 1.387 2.213 0.000) 2.612 3.165 ( -2.441 0.611 0.000) 2.516 3.207 ( 2.262 0.511 0.000) 2.319 3.246 ( -0.084 -1.392 0.000) 1.394 3.268 ( 0.465 -2.283 0.000) 2.330 3.288 ( -0.662 -1.286 0.000) 1.446 3.308 ( 0.390 0.130 0.000) 0.411 3.323 ( -3.709 -1.494 0.000) 3.999 3.428 ( 2.745 -3.707 0.000) 4.612 3.451 ( 0.827 -2.196 0.000) 2.347 3.467 ( -2.212 0.241 0.000) 2.225 3.544 ( -2.600 2.875 0.000) 3.876 3.562 ( -1.372 -0.156 0.000) 1.381 3.666 ( 2.742 4.523 0.000) 5.289 3.708 ( 4.740 -2.176 0.000) 5.216 3.723 ( 2.395 -3.590 0.000) 4.315 3.735 ( 0.812 -2.532 0.000) 2.659 3.865 ( -3.918 3.449 0.000) 5.220 3.924 ( 3.993 2.922 0.000) 4.948 3.955 ( -3.149 -3.917 0.000) 5.026 4.005 ( 0.168 -1.418 0.000) 1.427 4.073 ( -3.480 0.083 0.000) 3.481 4.108 ( 2.450 -2.868 0.000) 3.772 4.185 ( -2.143 0.424 0.000) 2.184 4.254 ( 4.383 -2.141 0.000) 4.878 4.369 ( -1.021 1.905 0.000) 2.161 4.370 ( -2.735 0.631 0.000) 2.807 4.449 ( -0.969 0.781 0.000) 1.245 4.470 ( 3.748 2.797 0.000) 4.676 4.751 ( -3.871 0.717 0.000) 3.937 4.795 ( 3.533 0.048 0.000) 3.533 4.906 ( -1.573 -0.749 0.000) 1.742 4.909 ( 0.882 -1.055 0.000) 1.376 5.050 ( -5.227 0.596 0.000) 5.260 5.152 ( 5.235 -1.880 0.000) 5.562 5.547 ( -3.898 1.795 0.000) 4.292 5.631 ( 4.451 0.007 0.000) 4.451 6.472 ( -4.531 -3.383 0.000) 5.654 6.584 ( 6.390 -5.636 0.000) 8.520 6.710 ( -6.494 5.765 0.000) 8.684 6.820 ( 4.159 3.513 0.000) 5.444 7.318 ( -1.809 0.186 0.000) 1.818 7.376 ( 2.127 -0.829 0.000) 2.283 7.395 ( 0.309 -0.430 0.000) 0.529 7.404 ( -0.338 -0.535 0.000) 0.633 7.493 ( -0.007 -0.573 0.000) 0.573 7.500 ( -1.661 0.598 0.000) 1.766 7.545 ( -1.093 -0.386 0.000) 1.160 7.605 ( 2.578 -0.488 0.000) 2.624 7.639 ( -3.381 0.620 0.000) 3.437 7.710 ( 3.106 -0.948 0.000) 3.248 7.984 ( -0.992 0.185 0.000) 1.009 8.005 ( 0.850 -0.205 0.000) 0.875 8.145 ( 0.021 0.029 0.000) 0.036 8.218 ( 0.075 -1.936 0.000) 1.937 8.270 ( -1.399 2.093 0.000) 2.518 8.335 ( 0.196 -0.698 0.000) 0.725 8.364 ( -2.022 -0.657 0.000) 2.126 8.430 ( 2.460 -1.823 0.000) 3.062 8.480 ( 2.761 -0.397 0.000) 2.790 8.487 ( -0.151 -0.185 0.000) 0.239 8.545 ( 0.996 0.772 0.000) 1.260 8.573 ( -1.428 -1.148 0.000) 1.832 8.682 ( -0.493 7.640 0.000) 7.656 8.763 ( 0.431 4.220 0.000) 4.242 9.057 ( -6.051 -0.595 0.000) 6.080 9.059 ( -3.890 -0.930 0.000) 4.000 9.162 ( 3.681 -1.963 0.000) 4.172 9.199 ( 5.273 -1.737 0.000) 5.551 9.229 ( -2.657 0.777 0.000) 2.768 9.307 ( 2.101 0.331 0.000) 2.127 9.351 ( -0.994 -1.190 0.000) 1.551 9.405 ( 1.470 -1.879 0.000) 2.386 9.464 ( -1.946 1.044 0.000) 2.208 9.493 ( 1.207 0.716 0.000) 1.404 9.625 ( -2.490 1.543 0.000) 2.930 9.687 ( 2.650 1.685 0.000) 3.141 9.773 ( -2.813 -1.658 0.000) 3.265 9.831 ( 2.427 -1.521 0.000) 2.864 11.330 ( -0.277 0.250 0.000) 0.373 11.345 ( 0.034 0.356 0.000) 0.358 11.348 ( 0.186 -0.302 0.000) 0.355 11.359 ( -0.035 -0.106 0.000) 0.112 ======================= Grid point 12 (7/28) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( 1.362 -0.387 0.000) 1.416 0.688 ( -0.821 1.383 0.000) 1.608 0.758 ( 4.941 4.043 0.000) 6.384 0.796 ( -0.104 -0.134 0.000) 0.170 0.806 ( 5.125 0.852 0.000) 5.195 0.841 ( -1.720 8.176 0.000) 8.355 0.856 ( 1.669 0.310 0.000) 1.698 0.865 ( -0.461 2.513 0.000) 2.555 0.936 ( 2.964 -0.024 0.000) 2.964 1.009 ( -0.503 -3.508 0.000) 3.544 1.075 ( 0.068 3.152 0.000) 3.152 1.087 ( 3.986 -1.224 0.000) 4.170 1.109 ( -1.283 0.820 0.000) 1.523 1.132 ( -0.992 -0.061 0.000) 0.993 1.149 ( -0.025 -0.254 0.000) 0.255 1.152 ( -1.011 0.450 0.000) 1.107 1.278 ( -2.119 -0.107 0.000) 2.122 1.296 ( -0.167 -6.501 0.000) 6.503 1.309 ( -3.518 -1.650 0.000) 3.885 1.328 ( -4.129 -3.154 0.000) 5.196 1.356 ( 2.095 1.008 0.000) 2.325 1.389 ( -1.737 1.444 0.000) 2.259 1.470 ( 3.318 -5.896 0.000) 6.765 1.543 ( -9.777 -4.583 0.000) 10.798 1.576 ( 2.008 0.657 0.000) 2.113 1.593 ( 0.008 2.150 0.000) 2.150 1.611 ( 0.520 -0.697 0.000) 0.869 1.639 ( -1.920 -1.108 0.000) 2.217 1.717 ( 0.772 2.645 0.000) 2.756 1.727 ( 2.658 0.499 0.000) 2.704 1.810 ( 1.657 1.795 0.000) 2.443 1.829 ( 0.220 0.231 0.000) 0.319 1.888 ( 4.289 5.366 0.000) 6.870 1.922 ( 1.270 0.427 0.000) 1.340 1.970 ( -0.444 -2.031 0.000) 2.079 1.974 ( -0.848 1.042 0.000) 1.343 1.981 ( -0.335 0.080 0.000) 0.344 1.990 ( -2.105 -2.549 0.000) 3.306 2.116 ( 0.635 -0.434 0.000) 0.769 2.116 ( -0.600 0.263 0.000) 0.655 2.207 ( 4.694 2.463 0.000) 5.301 2.278 ( -2.111 3.517 0.000) 4.102 2.308 ( 0.781 0.219 0.000) 0.811 2.311 ( -0.066 0.819 0.000) 0.821 2.371 ( -0.526 -3.481 0.000) 3.520 2.387 ( -1.243 -1.290 0.000) 1.791 2.499 ( 0.302 1.371 0.000) 1.404 2.524 ( -0.409 -1.569 0.000) 1.621 2.568 ( 1.089 3.446 0.000) 3.614 2.592 ( 1.499 -0.781 0.000) 1.691 2.641 ( 0.153 1.984 0.000) 1.990 2.646 ( 0.013 0.486 0.000) 0.486 2.693 ( 0.243 -1.170 0.000) 1.195 2.715 ( 0.522 -1.577 0.000) 1.661 2.738 ( -0.560 -0.434 0.000) 0.709 2.779 ( -3.024 -2.653 0.000) 4.023 2.830 ( 1.034 3.073 0.000) 3.242 2.845 ( 1.553 1.334 0.000) 2.047 2.912 ( 5.348 -3.986 0.000) 6.670 2.916 ( -3.966 3.575 0.000) 5.340 3.090 ( 2.159 1.298 0.000) 2.519 3.119 ( -0.267 1.016 0.000) 1.051 3.168 ( 0.291 0.283 0.000) 0.406 3.201 ( -1.092 -0.801 0.000) 1.354 3.206 ( -1.883 0.670 0.000) 1.998 3.220 ( -1.072 -2.392 0.000) 2.621 3.274 ( 0.600 -0.481 0.000) 0.769 3.306 ( -1.451 -1.667 0.000) 2.210 3.329 ( 1.337 0.632 0.000) 1.479 3.359 ( -2.568 -1.719 0.000) 3.090 3.423 ( 0.061 -0.434 0.000) 0.438 3.446 ( -1.799 -1.363 0.000) 2.257 3.579 ( 0.088 1.730 0.000) 1.732 3.588 ( 2.639 -1.148 0.000) 2.878 3.642 ( -3.825 0.066 0.000) 3.825 3.666 ( -2.238 -4.394 0.000) 4.931 3.707 ( 2.941 4.114 0.000) 5.058 3.779 ( 2.028 -2.041 0.000) 2.877 3.833 ( -1.932 3.360 0.000) 3.875 3.911 ( -2.848 -5.220 0.000) 5.946 3.983 ( 3.919 -0.204 0.000) 3.924 4.000 ( -1.507 1.883 0.000) 2.412 4.068 ( -0.420 4.710 0.000) 4.728 4.097 ( 3.129 -2.198 0.000) 3.824 4.174 ( -0.727 -2.924 0.000) 3.013 4.175 ( -5.000 -1.526 0.000) 5.228 4.398 ( 1.316 1.071 0.000) 1.696 4.404 ( 0.715 0.684 0.000) 0.989 4.475 ( 2.035 2.921 0.000) 3.560 4.510 ( 0.260 -0.852 0.000) 0.890 4.755 ( 0.530 2.326 0.000) 2.385 4.791 ( -0.880 -2.563 0.000) 2.710 4.891 ( -0.309 1.012 0.000) 1.058 4.903 ( -0.045 -1.292 0.000) 1.293 5.067 ( 1.391 1.747 0.000) 2.234 5.108 ( -2.278 -2.513 0.000) 3.392 5.589 ( 2.123 2.179 0.000) 3.042 5.623 ( -1.041 -1.096 0.000) 1.511 6.439 ( 0.332 0.379 0.000) 0.504 6.484 ( -3.902 -3.947 0.000) 5.550 6.812 ( 3.975 3.996 0.000) 5.637 6.856 ( -0.177 -0.186 0.000) 0.257 7.328 ( 0.782 0.174 0.000) 0.801 7.346 ( -1.517 -0.886 0.000) 1.757 7.393 ( -0.336 0.029 0.000) 0.338 7.394 ( -0.092 -0.424 0.000) 0.434 7.501 ( 1.343 0.316 0.000) 1.379 7.506 ( -0.091 1.991 0.000) 1.993 7.548 ( 0.834 -1.157 0.000) 1.426 7.575 ( -2.482 -1.670 0.000) 2.991 7.660 ( 1.291 1.326 0.000) 1.851 7.686 ( -1.285 -1.242 0.000) 1.787 7.991 ( 0.416 0.261 0.000) 0.491 7.998 ( -0.440 -0.330 0.000) 0.549 8.159 ( 0.922 -0.664 0.000) 1.137 8.169 ( -1.614 0.062 0.000) 1.615 8.322 ( 1.377 1.092 0.000) 1.758 8.333 ( 0.428 0.315 0.000) 0.531 8.361 ( 0.835 -0.553 0.000) 1.002 8.377 ( -2.640 -0.766 0.000) 2.749 8.478 ( -0.468 0.419 0.000) 0.628 8.478 ( 0.150 -0.727 0.000) 0.742 8.560 ( -0.299 0.929 0.000) 0.976 8.564 ( 0.580 -0.694 0.000) 0.905 8.805 ( 4.082 2.679 0.000) 4.883 8.822 ( 1.199 3.076 0.000) 3.302 9.060 ( 0.760 0.438 0.000) 0.877 9.064 ( 0.969 -0.247 0.000) 1.000 9.118 ( -1.534 -1.372 0.000) 2.058 9.137 ( -3.469 -2.649 0.000) 4.364 9.265 ( 2.442 1.754 0.000) 3.007 9.298 ( -1.236 0.643 0.000) 1.394 9.341 ( 0.294 -1.682 0.000) 1.708 9.361 ( -2.286 -1.517 0.000) 2.743 9.484 ( 0.907 1.027 0.000) 1.370 9.498 ( -0.242 -0.338 0.000) 0.416 9.672 ( 2.869 2.500 0.000) 3.806 9.718 ( -0.750 0.673 0.000) 1.008 9.742 ( 0.745 -0.515 0.000) 0.906 9.787 ( -2.675 -2.466 0.000) 3.638 11.338 ( 0.468 0.126 0.000) 0.485 11.341 ( -0.202 0.311 0.000) 0.370 11.353 ( 0.181 -0.383 0.000) 0.424 11.353 ( -0.345 0.042 0.000) 0.347 ======================= Grid point 25 (8/28) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.323 ( 0.000 0.000 15.824) 15.824 0.323 ( 0.000 -0.000 15.824) 15.824 0.673 ( 0.000 0.000 -1.909) 1.909 0.745 ( -0.000 0.000 25.458) 25.458 0.781 ( 0.000 0.000 4.385) 4.385 0.781 ( -0.000 0.000 4.385) 4.385 0.865 ( 0.000 0.000 7.334) 7.334 0.995 ( 0.000 -0.000 2.181) 2.181 0.995 ( -0.000 0.000 2.181) 2.181 1.028 ( 0.000 0.000 4.980) 4.980 1.086 ( 0.000 -0.000 0.470) 0.470 1.086 ( 0.000 0.000 0.470) 0.470 1.102 ( 0.000 -0.000 6.925) 6.925 1.155 ( 0.000 0.000 0.417) 0.417 1.155 ( -0.000 0.000 0.417) 0.417 1.162 ( 0.000 0.000 0.802) 0.802 1.195 ( 0.000 0.000 0.653) 0.653 1.195 ( 0.000 0.000 0.653) 0.653 1.317 ( 0.000 0.000 -2.255) 2.255 1.402 ( -0.000 0.000 -0.798) 0.798 1.507 ( 0.000 0.000 0.001) 0.001 1.507 ( 0.000 0.000 0.001) 0.001 1.510 ( 0.000 -0.000 3.485) 3.485 1.587 ( 0.000 0.000 0.452) 0.452 1.587 ( 0.000 0.000 0.452) 0.452 1.590 ( -0.000 0.000 2.362) 2.362 1.671 ( 0.000 -0.000 -0.419) 0.419 1.699 ( 0.000 0.000 3.855) 3.855 1.709 ( 0.000 0.000 -0.759) 0.759 1.709 ( -0.000 0.000 -0.759) 0.759 1.747 ( -0.000 0.000 6.249) 6.249 1.759 ( 0.000 0.000 2.957) 2.957 1.876 ( 0.000 0.000 0.346) 0.346 1.876 ( -0.000 0.000 0.346) 0.346 2.009 ( 0.000 0.000 -0.260) 0.260 2.038 ( 0.000 0.000 0.412) 0.412 2.038 ( 0.000 0.000 0.412) 0.412 2.184 ( 0.000 0.000 -2.161) 2.161 2.184 ( 0.000 0.000 -2.161) 2.161 2.211 ( -0.000 0.000 0.294) 0.294 2.215 ( 0.000 0.000 -7.488) 7.488 2.261 ( -0.000 0.000 6.270) 6.270 2.350 ( 0.000 -0.000 6.389) 6.389 2.350 ( 0.000 0.000 6.389) 6.389 2.369 ( -0.000 0.000 2.753) 2.753 2.403 ( 0.000 0.000 4.098) 4.098 2.456 ( 0.000 0.000 -9.593) 9.593 2.498 ( 0.000 0.000 2.412) 2.412 2.498 ( -0.000 0.000 2.412) 2.412 2.501 ( 0.000 0.000 4.310) 4.310 2.635 ( 0.000 0.000 -1.342) 1.342 2.635 ( -0.000 0.000 -1.342) 1.342 2.662 ( 0.000 0.000 -7.579) 7.579 2.781 ( 0.000 0.000 2.262) 2.262 2.811 ( 0.000 0.000 3.579) 3.579 2.811 ( 0.000 0.000 3.579) 3.579 2.830 ( -0.000 0.000 -3.306) 3.306 2.918 ( -0.000 0.000 3.418) 3.418 2.918 ( 0.000 0.000 3.418) 3.418 2.964 ( 0.000 -0.000 0.190) 0.190 2.998 ( -0.000 -0.000 4.430) 4.430 3.099 ( 0.000 0.000 8.619) 8.619 3.160 ( -0.000 0.000 -6.484) 6.484 3.168 ( 0.000 0.000 -3.162) 3.162 3.219 ( 0.000 0.000 -1.872) 1.872 3.219 ( -0.000 0.000 -1.872) 1.872 3.306 ( 0.000 -0.000 4.175) 4.175 3.317 ( 0.000 0.000 1.005) 1.005 3.359 ( 0.000 0.000 1.871) 1.871 3.359 ( 0.000 0.000 1.871) 1.871 3.380 ( 0.000 0.000 3.670) 3.670 3.442 ( -0.000 0.000 0.533) 0.533 3.606 ( 0.000 0.000 4.259) 4.259 3.619 ( 0.000 0.000 -8.973) 8.973 3.619 ( 0.000 0.000 -8.973) 8.973 3.731 ( 0.000 0.000 -1.099) 1.099 3.731 ( 0.000 -0.000 -1.099) 1.099 3.881 ( 0.000 0.000 2.310) 2.310 3.955 ( -0.000 0.000 1.766) 1.766 3.959 ( -0.000 -0.000 -8.521) 8.521 3.968 ( 0.000 0.000 5.426) 5.426 3.968 ( 0.000 0.000 5.426) 5.426 4.015 ( -0.000 0.000 3.302) 3.302 4.139 ( 0.000 0.000 1.365) 1.365 4.139 ( 0.000 0.000 1.365) 1.365 4.186 ( 0.000 0.000 -1.219) 1.219 4.314 ( 0.000 0.000 -0.181) 0.181 4.382 ( 0.000 0.000 -6.598) 6.598 4.588 ( 0.000 0.000 1.259) 1.259 4.588 ( 0.000 -0.000 1.259) 1.259 4.624 ( -0.000 0.000 6.521) 6.521 4.789 ( 0.000 0.000 -1.394) 1.394 4.873 ( -0.000 0.000 0.022) 0.022 4.873 ( -0.000 0.000 0.022) 0.022 4.945 ( -0.000 0.000 -1.343) 1.343 5.264 ( -0.000 0.000 -3.004) 3.004 6.085 ( -0.000 0.000 25.623) 25.623 6.524 ( -0.000 0.000 11.758) 11.758 6.524 ( -0.000 0.000 11.758) 11.758 6.553 ( 0.000 0.000 11.843) 11.843 6.979 ( 0.000 0.000 10.450) 10.450 6.979 ( 0.000 0.000 10.450) 10.450 7.261 ( -0.000 0.000 0.113) 0.113 7.404 ( 0.000 0.000 2.195) 2.195 7.404 ( 0.000 0.000 2.195) 2.195 7.419 ( -0.000 0.000 -2.207) 2.207 7.443 ( 0.000 -0.000 3.130) 3.130 7.509 ( 0.000 0.000 1.704) 1.704 7.509 ( 0.000 -0.000 1.704) 1.704 7.547 ( 0.000 0.000 -2.536) 2.536 7.547 ( 0.000 -0.000 1.486) 1.486 7.830 ( 0.000 0.000 3.087) 3.087 7.956 ( -0.000 0.000 0.787) 0.787 8.036 ( 0.000 0.000 -0.803) 0.803 8.177 ( -0.000 0.000 -1.612) 1.612 8.177 ( 0.000 0.000 -1.612) 1.612 8.228 ( -0.000 0.000 0.341) 0.341 8.258 ( -0.000 0.000 -0.934) 0.934 8.258 ( -0.000 0.000 -0.934) 0.934 8.287 ( 0.000 0.000 -3.585) 3.585 8.532 ( -0.000 0.000 0.898) 0.898 8.537 ( 0.000 0.000 -1.945) 1.945 8.537 ( 0.000 0.000 -1.945) 1.945 8.618 ( 0.000 0.000 -3.325) 3.325 8.635 ( 0.000 0.000 -1.263) 1.263 8.635 ( 0.000 0.000 -1.263) 1.263 8.867 ( 0.000 0.000 -1.127) 1.127 8.942 ( -0.000 0.000 -2.538) 2.538 9.126 ( 0.000 0.000 1.658) 1.658 9.263 ( 0.000 0.000 -1.990) 1.990 9.283 ( 0.000 0.000 -2.600) 2.600 9.377 ( 0.000 0.000 -0.159) 0.159 9.377 ( -0.000 0.000 -0.159) 0.159 9.411 ( -0.000 0.000 1.081) 1.081 9.453 ( -0.000 0.000 -1.468) 1.468 9.453 ( 0.000 0.000 -1.468) 1.468 9.542 ( 0.000 0.000 -1.356) 1.356 9.701 ( 0.000 0.000 -2.579) 2.579 9.701 ( 0.000 0.000 -2.579) 2.579 9.874 ( -0.000 0.000 -2.438) 2.438 11.323 ( 0.000 0.000 0.534) 0.534 11.342 ( 0.000 -0.000 0.273) 0.273 11.342 ( 0.000 0.000 0.273) 0.273 11.371 ( 0.000 0.000 -0.127) 0.127 ======================= Grid point 26 (9/28) ======================= q-point: ( 0.20 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.439 ( 9.470 -8.107 9.382) 15.602 0.524 ( 12.113 2.608 9.185) 15.424 0.674 ( 0.321 -0.071 0.196) 0.383 0.751 ( 0.050 0.119 2.222) 2.226 0.784 ( -0.669 -1.047 1.950) 2.312 0.833 ( 1.843 0.827 2.938) 3.565 0.929 ( 0.939 0.519 5.953) 6.049 0.962 ( 2.998 0.438 8.564) 9.084 0.987 ( -2.912 2.644 3.105) 5.012 1.013 ( 2.612 1.225 9.320) 9.756 1.048 ( 1.728 0.150 6.296) 6.531 1.070 ( -0.855 1.049 3.320) 3.585 1.121 ( 0.526 -1.904 2.169) 2.933 1.144 ( -0.157 -0.193 0.205) 0.322 1.159 ( 0.779 -2.639 0.928) 2.904 1.183 ( -0.611 0.118 0.944) 1.131 1.196 ( 0.091 -0.507 0.438) 0.676 1.245 ( 2.540 1.847 1.441) 3.455 1.342 ( 2.363 0.558 -2.489) 3.477 1.427 ( 1.899 0.334 -1.058) 2.199 1.434 ( -3.375 0.450 4.277) 5.467 1.505 ( -1.437 -1.951 1.052) 2.642 1.520 ( 1.030 2.736 -1.583) 3.325 1.570 ( -1.459 0.555 3.082) 3.455 1.603 ( -1.263 -0.841 0.598) 1.631 1.617 ( 1.587 -0.843 3.936) 4.327 1.642 ( -0.646 -1.246 -0.557) 1.510 1.667 ( 0.452 1.164 -0.446) 1.326 1.701 ( -0.722 -1.578 5.090) 5.378 1.751 ( 1.614 1.207 -1.166) 2.328 1.760 ( 0.453 0.311 2.152) 2.221 1.787 ( 0.959 0.004 3.059) 3.206 1.883 ( 0.096 -0.175 0.017) 0.200 1.909 ( 2.343 0.333 2.677) 3.573 1.961 ( -3.212 -1.627 -1.043) 3.748 2.043 ( -0.770 1.849 -1.217) 2.344 2.070 ( 0.782 -1.189 -0.346) 1.464 2.125 ( -3.939 -0.050 -1.319) 4.154 2.155 ( -0.524 0.845 -2.583) 2.768 2.189 ( -1.837 -1.600 -1.531) 2.877 2.207 ( -3.581 0.487 0.669) 3.675 2.266 ( 0.918 2.554 3.348) 4.309 2.331 ( -2.953 -1.613 2.543) 4.218 2.342 ( -0.997 -0.457 4.655) 4.783 2.374 ( 2.400 -1.612 4.629) 5.458 2.394 ( -2.012 -0.087 0.118) 2.017 2.424 ( 0.433 0.480 2.860) 2.932 2.497 ( 2.807 0.041 -1.005) 2.982 2.508 ( 1.787 -0.168 1.551) 2.373 2.558 ( 1.506 0.240 1.586) 2.200 2.609 ( -2.265 -0.689 -1.828) 2.991 2.658 ( 0.170 0.915 -3.953) 4.061 2.674 ( 1.435 0.813 0.993) 1.925 2.768 ( -1.212 -2.748 2.908) 4.180 2.807 ( 0.295 2.431 2.248) 3.324 2.844 ( -0.150 0.961 1.891) 2.126 2.858 ( 3.902 -0.737 -4.434) 5.953 2.867 ( -2.791 0.807 4.606) 5.446 2.903 ( -0.731 -0.682 3.375) 3.520 2.949 ( -1.548 -0.193 -0.496) 1.637 2.996 ( -1.103 0.192 3.801) 3.962 3.079 ( -2.042 -0.726 1.768) 2.797 3.158 ( 1.347 2.070 -4.696) 5.305 3.188 ( 1.077 -1.032 -2.577) 2.978 3.212 ( -0.748 -0.360 -1.829) 2.009 3.255 ( -1.559 0.688 1.609) 2.343 3.282 ( 3.199 -0.712 1.441) 3.580 3.312 ( -0.149 0.231 0.605) 0.664 3.348 ( -0.013 -1.209 2.021) 2.355 3.368 ( 0.727 0.642 2.009) 2.231 3.432 ( 3.264 -0.165 1.929) 3.794 3.473 ( 1.817 0.833 -0.457) 2.051 3.576 ( -3.671 -4.046 -5.290) 7.605 3.582 ( -1.436 2.980 -4.301) 5.426 3.627 ( -0.100 1.215 0.737) 1.425 3.712 ( -1.310 -0.509 -1.020) 1.737 3.755 ( 1.936 0.353 -0.447) 2.018 3.877 ( -2.179 -2.395 -0.460) 3.270 3.884 ( -2.931 0.027 0.931) 3.075 3.946 ( 0.033 -0.387 2.749) 2.776 3.962 ( -0.575 2.752 1.168) 3.045 3.994 ( -0.103 2.603 1.632) 3.074 4.050 ( 4.366 -2.585 2.817) 5.804 4.136 ( -0.478 1.497 3.199) 3.564 4.138 ( 0.048 -1.595 0.339) 1.631 4.214 ( 1.728 -0.662 -5.017) 5.347 4.333 ( 0.929 0.908 0.715) 1.483 4.372 ( -0.979 -0.400 -6.334) 6.422 4.495 ( -4.853 -0.150 3.318) 5.881 4.546 ( -3.289 0.483 1.516) 3.653 4.691 ( 3.398 -0.560 4.100) 5.354 4.844 ( 2.261 1.020 -2.163) 3.291 4.864 ( -0.135 -1.071 -0.147) 1.089 4.900 ( 3.041 0.633 0.533) 3.151 4.946 ( 0.254 -0.394 -0.942) 1.053 5.231 ( -3.266 0.024 -2.727) 4.255 6.027 ( -4.771 0.021 25.586) 26.027 6.120 ( -19.927 0.065 37.688) 42.632 6.560 ( 3.363 0.456 11.435) 11.928 6.600 ( 6.404 -0.468 12.179) 13.768 6.916 ( -5.596 -0.489 10.523) 11.928 6.956 ( -2.732 0.399 10.881) 11.226 7.276 ( 1.311 0.233 -0.187) 1.345 7.385 ( -1.499 -0.347 -0.561) 1.638 7.417 ( 0.663 -0.261 1.350) 1.527 7.420 ( 0.263 0.091 0.490) 0.563 7.468 ( 2.106 0.161 2.437) 3.225 7.502 ( -0.498 -0.506 0.615) 0.939 7.532 ( -0.061 -0.237 -1.278) 1.301 7.571 ( 2.227 1.268 0.593) 2.630 7.636 ( 3.151 -0.355 -0.052) 3.172 7.836 ( 0.081 -0.007 5.244) 5.245 7.946 ( -0.440 0.012 -1.064) 1.152 8.022 ( -1.140 0.081 -0.810) 1.401 8.167 ( -0.786 -0.497 -1.994) 2.201 8.184 ( -0.776 1.394 -1.464) 2.166 8.231 ( 2.753 2.258 -0.653) 3.620 8.284 ( 1.916 -4.030 -1.191) 4.619 8.300 ( 1.263 -0.153 -3.152) 3.399 8.376 ( 5.086 -0.079 -6.280) 8.081 8.496 ( -2.968 -0.346 -1.311) 3.263 8.532 ( -2.000 -0.914 -1.934) 2.928 8.542 ( -1.201 -0.257 -0.902) 1.524 8.571 ( 0.844 1.210 -1.928) 2.428 8.608 ( -2.230 4.674 -1.180) 5.311 8.660 ( 0.331 -4.076 -2.305) 4.694 8.931 ( 5.491 0.588 -0.778) 5.577 8.971 ( 3.219 0.199 -2.798) 4.270 9.153 ( 2.512 0.013 1.119) 2.749 9.236 ( -3.470 0.151 -2.393) 4.218 9.274 ( 0.362 -0.569 -2.112) 2.217 9.339 ( -4.585 -0.156 -0.297) 4.597 9.373 ( -0.876 0.410 -0.101) 0.973 9.403 ( 1.449 0.140 -0.356) 1.498 9.448 ( -0.541 -0.251 -1.310) 1.439 9.479 ( 0.949 0.130 -0.530) 1.095 9.556 ( 1.389 0.026 -1.486) 2.034 9.685 ( -1.550 -0.227 -2.486) 2.938 9.720 ( 1.813 0.179 -2.521) 3.111 9.861 ( -1.323 -0.008 -2.402) 2.743 11.326 ( 0.280 0.018 0.475) 0.552 11.342 ( -0.040 -0.203 0.261) 0.333 11.348 ( 0.364 0.192 -0.110) 0.426 11.366 ( -0.385 0.005 0.057) 0.389 ======================= Grid point 27 (10/28) ======================= q-point: ( 0.40 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.616 ( 5.772 -7.349 0.824) 9.381 0.657 ( 0.835 1.293 3.046) 3.413 0.708 ( 4.180 0.100 5.219) 6.687 0.791 ( 3.535 0.757 -0.317) 3.629 0.806 ( 2.145 -1.994 3.657) 4.685 0.828 ( -1.719 0.710 3.746) 4.182 0.873 ( -2.694 -0.740 1.762) 3.303 0.904 ( -4.320 2.954 3.561) 6.330 0.978 ( 1.025 1.286 5.916) 6.140 1.019 ( -2.146 1.651 6.707) 7.233 1.081 ( 1.250 -1.427 0.795) 2.057 1.103 ( -0.925 0.221 0.791) 1.237 1.143 ( 0.750 -0.145 0.492) 0.908 1.162 ( -0.683 0.061 0.997) 1.210 1.182 ( 0.745 -2.876 0.056) 2.971 1.197 ( -0.380 0.237 0.142) 0.470 1.266 ( 6.361 1.000 2.739) 6.998 1.293 ( 4.512 2.412 3.436) 6.163 1.358 ( -2.248 -1.050 -1.917) 3.136 1.370 ( -2.912 -0.232 1.914) 3.493 1.464 ( 2.441 2.388 0.909) 3.533 1.493 ( 0.013 0.288 3.141) 3.155 1.524 ( -1.825 0.439 3.693) 4.142 1.538 ( -1.508 0.042 -0.357) 1.550 1.592 ( 4.423 2.896 -1.167) 5.414 1.625 ( 0.593 -0.163 1.872) 1.970 1.640 ( -0.012 -1.729 2.422) 2.976 1.691 ( 0.011 0.082 -0.359) 0.369 1.737 ( 1.469 -0.509 5.847) 6.050 1.752 ( 1.357 0.653 -0.059) 1.507 1.797 ( 0.619 -0.704 6.477) 6.545 1.804 ( 2.471 -0.569 1.529) 2.961 1.869 ( -4.208 -2.931 -2.651) 5.773 1.879 ( -1.694 0.478 1.485) 2.302 1.940 ( -1.519 1.922 2.268) 3.338 1.955 ( -2.047 -1.398 1.297) 2.798 2.055 ( -0.340 -2.220 0.964) 2.444 2.102 ( -5.363 2.384 3.802) 6.993 2.114 ( 1.016 2.261 2.049) 3.216 2.147 ( -2.135 -2.128 1.684) 3.454 2.203 ( 3.061 1.223 -1.491) 3.617 2.255 ( -2.712 -3.350 -0.031) 4.310 2.296 ( 1.280 2.263 0.610) 2.670 2.329 ( -1.348 -1.448 1.726) 2.626 2.362 ( 0.367 -1.362 -0.027) 1.411 2.390 ( -1.501 1.941 3.029) 3.899 2.469 ( 2.796 -1.422 1.920) 3.678 2.512 ( -1.220 1.151 3.307) 3.709 2.565 ( 1.134 0.774 1.085) 1.750 2.571 ( 0.878 -2.435 -0.751) 2.695 2.604 ( 2.130 0.538 -0.055) 2.198 2.638 ( -1.291 1.305 -0.104) 1.838 2.708 ( 1.485 -0.138 1.451) 2.081 2.741 ( -1.695 -1.074 1.909) 2.770 2.796 ( 0.110 -1.572 2.730) 3.152 2.822 ( -0.404 3.204 1.227) 3.455 2.846 ( -0.828 -0.212 5.043) 5.115 2.887 ( -2.551 1.478 -0.125) 2.951 2.914 ( 1.640 -0.095 -0.476) 1.710 2.939 ( 0.268 -0.795 -2.232) 2.385 2.977 ( 1.275 0.214 0.475) 1.377 3.029 ( -2.847 -0.881 -0.488) 3.020 3.186 ( 0.038 0.248 0.191) 0.315 3.190 ( 0.201 -0.488 -0.685) 0.865 3.203 ( 1.144 3.005 -3.217) 4.549 3.240 ( -1.141 -2.274 -3.413) 4.257 3.318 ( 0.732 0.630 0.659) 1.170 3.333 ( -0.375 -0.427 0.571) 0.805 3.366 ( 3.919 -1.615 -0.068) 4.239 3.412 ( 2.713 0.552 0.175) 2.774 3.454 ( -2.707 2.553 -4.146) 5.570 3.486 ( -4.057 -4.009 -2.681) 6.303 3.503 ( 3.077 0.557 2.039) 3.733 3.561 ( -2.010 2.398 -0.732) 3.213 3.643 ( 2.475 0.965 2.943) 3.965 3.691 ( -1.421 -2.385 -0.437) 2.810 3.793 ( 1.799 1.937 0.291) 2.660 3.826 ( -1.615 -2.185 -0.974) 2.887 3.854 ( -0.736 -1.455 4.380) 4.674 3.883 ( -3.700 2.540 4.967) 6.694 3.986 ( 2.035 -2.019 -1.032) 3.047 4.016 ( -0.040 3.856 -1.462) 4.124 4.106 ( 1.050 -0.382 2.372) 2.622 4.128 ( -0.299 -0.976 -0.034) 1.021 4.179 ( 4.248 -1.587 1.760) 4.864 4.241 ( 0.348 -0.092 -4.869) 4.882 4.311 ( -2.073 1.738 0.604) 2.772 4.335 ( -2.781 -0.513 -4.361) 5.198 4.453 ( 0.633 0.008 2.214) 2.303 4.485 ( -2.415 0.053 1.704) 2.957 4.756 ( 3.144 -0.782 2.611) 4.161 4.815 ( -2.640 0.845 1.053) 2.965 4.896 ( 1.618 -1.126 -1.611) 2.546 4.923 ( -0.880 1.238 -1.393) 2.061 5.020 ( 6.181 -0.519 -0.488) 6.222 5.141 ( -5.494 0.147 -1.885) 5.810 5.918 ( -2.702 0.105 32.493) 32.605 5.937 ( -3.545 -0.057 27.407) 27.636 6.654 ( 5.831 0.335 11.103) 12.546 6.741 ( 6.708 -0.353 11.829) 13.603 6.786 ( -6.399 -0.315 10.976) 12.709 6.872 ( -5.466 0.249 11.441) 12.682 7.309 ( 1.948 0.622 -0.795) 2.194 7.350 ( -1.997 -0.675 -1.231) 2.441 7.425 ( 0.255 -0.062 1.472) 1.495 7.427 ( 0.233 0.120 1.229) 1.257 7.496 ( 0.043 0.445 -0.310) 0.544 7.499 ( 0.222 -1.252 0.600) 1.406 7.540 ( 1.624 -0.331 -0.749) 1.819 7.580 ( -1.563 1.442 -1.406) 2.550 7.708 ( 4.756 -0.247 6.588) 8.129 7.799 ( -3.709 -0.039 7.485) 8.354 7.960 ( 1.654 0.016 -2.429) 2.938 7.995 ( -1.590 0.113 -1.315) 2.066 8.156 ( -0.148 -0.767 -1.985) 2.133 8.164 ( -0.850 1.318 -1.585) 2.230 8.298 ( 2.740 2.920 -1.814) 4.396 8.316 ( 0.708 -3.079 -1.924) 3.699 8.337 ( 2.815 -0.418 -2.043) 3.503 8.409 ( -2.962 -0.939 -2.541) 4.014 8.441 ( 0.185 -1.523 -2.670) 3.080 8.472 ( -2.483 0.685 -2.071) 3.305 8.536 ( 0.321 -2.304 -0.402) 2.361 8.561 ( -2.060 4.233 -1.046) 4.822 8.613 ( 2.141 3.806 -2.264) 4.919 8.649 ( -1.326 -4.679 -2.281) 5.371 9.050 ( 5.389 1.023 -2.905) 6.207 9.069 ( 6.549 0.309 -1.023) 6.635 9.151 ( -4.550 -0.122 -2.828) 5.358 9.200 ( -3.629 -0.615 -0.406) 3.703 9.229 ( 0.577 0.124 -0.116) 0.601 9.281 ( -1.904 -0.930 -0.725) 2.239 9.368 ( 0.933 1.600 -1.052) 2.130 9.401 ( -1.676 -0.810 -1.797) 2.587 9.457 ( 1.395 -0.357 0.229) 1.458 9.480 ( -0.732 0.354 -0.045) 0.814 9.595 ( 2.360 0.207 -1.833) 2.995 9.644 ( -2.423 -0.322 -2.213) 3.297 9.768 ( 2.769 0.150 -2.404) 3.670 9.822 ( -2.434 -0.060 -2.361) 3.391 11.333 ( 0.376 0.116 0.363) 0.536 11.339 ( -0.223 -0.254 0.275) 0.435 11.354 ( 0.244 0.217 -0.082) 0.337 11.359 ( -0.313 -0.067 0.035) 0.322 ======================= Grid point 31 (11/28) ======================= q-point: ( 0.20 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.483 ( 0.679 10.371 5.223) 11.632 0.642 ( 6.368 8.388 9.522) 14.198 0.682 ( 0.379 0.963 0.838) 1.331 0.734 ( 0.941 -1.075 1.447) 2.034 0.786 ( -1.016 1.140 2.437) 2.876 0.833 ( 0.775 0.240 3.533) 3.625 0.927 ( -2.001 -1.223 2.758) 3.620 0.946 ( 0.387 -4.305 3.533) 5.582 0.970 ( 0.826 -1.970 2.429) 3.235 1.027 ( -0.007 -0.137 4.745) 4.747 1.079 ( 0.409 0.707 3.258) 3.358 1.113 ( 2.766 2.118 3.480) 4.924 1.133 ( 6.858 5.422 8.405) 12.127 1.149 ( 0.725 0.179 0.854) 1.135 1.176 ( -0.623 -0.872 1.402) 1.765 1.182 ( -2.590 2.502 1.688) 3.977 1.190 ( 0.453 1.541 1.610) 2.274 1.265 ( 3.895 0.088 2.100) 4.426 1.326 ( 0.149 -1.216 -3.371) 3.587 1.422 ( -0.178 -0.796 4.261) 4.338 1.443 ( 0.341 -1.625 -0.429) 1.715 1.458 ( -2.844 -0.527 -1.569) 3.291 1.526 ( 0.636 -2.054 -0.350) 2.179 1.587 ( 1.701 -1.441 5.582) 6.011 1.597 ( -1.485 1.702 0.366) 2.289 1.629 ( 0.716 -0.448 0.252) 0.882 1.657 ( -3.046 2.509 -0.261) 3.955 1.669 ( 1.698 1.464 4.082) 4.657 1.684 ( 1.695 0.317 5.382) 5.651 1.757 ( 0.240 0.801 3.297) 3.401 1.759 ( 0.497 -0.424 -0.591) 0.881 1.819 ( 1.672 1.058 2.433) 3.135 1.889 ( -0.212 0.437 -1.088) 1.192 1.915 ( 0.578 -0.381 3.161) 3.236 1.938 ( -3.655 -0.010 -2.744) 4.571 2.022 ( 0.232 -1.709 0.948) 1.968 2.051 ( -6.876 -5.188 -2.341) 8.926 2.110 ( -0.307 -2.767 0.383) 2.811 2.125 ( 0.838 1.840 -0.454) 2.072 2.189 ( 0.049 0.194 -0.648) 0.678 2.204 ( -1.931 -0.657 1.688) 2.648 2.233 ( -0.677 -3.182 2.947) 4.390 2.321 ( -1.617 -1.833 2.854) 3.757 2.342 ( 0.399 3.158 0.594) 3.238 2.390 ( -0.167 0.085 4.165) 4.169 2.393 ( -1.302 0.679 -0.636) 1.600 2.449 ( 3.428 2.632 3.687) 5.681 2.517 ( 1.813 1.877 -0.403) 2.641 2.530 ( 0.880 1.172 2.567) 2.956 2.564 ( 1.833 1.995 1.062) 2.910 2.629 ( -1.717 -0.134 -3.064) 3.515 2.658 ( 1.892 0.002 -1.649) 2.509 2.683 ( 2.195 -0.160 0.998) 2.417 2.744 ( -3.382 0.607 3.587) 4.967 2.811 ( -0.743 -2.205 -1.040) 2.549 2.823 ( -0.788 -2.827 2.899) 4.126 2.837 ( 0.202 -1.570 4.181) 4.471 2.885 ( -0.031 -0.241 2.317) 2.329 2.892 ( 0.350 1.644 -1.079) 1.997 2.935 ( -0.741 -0.557 -1.798) 2.023 3.003 ( 0.124 -0.288 3.409) 3.423 3.076 ( -1.726 0.055 -0.250) 1.744 3.130 ( 0.422 -1.372 -5.834) 6.008 3.183 ( 0.218 -0.569 -1.405) 1.531 3.237 ( -1.090 0.121 -0.532) 1.219 3.265 ( 2.587 -0.736 0.448) 2.727 3.292 ( -1.677 2.296 1.461) 3.196 3.312 ( 0.375 0.681 2.315) 2.442 3.333 ( 0.808 0.466 -0.898) 1.295 3.410 ( -0.814 3.064 0.686) 3.243 3.420 ( 3.294 -0.471 3.052) 4.515 3.475 ( -1.102 -2.421 -2.444) 3.612 3.519 ( -1.449 -0.207 -1.191) 1.887 3.615 ( 0.194 0.963 0.527) 1.115 3.638 ( 1.611 -1.683 -4.468) 5.039 3.704 ( -2.312 -0.228 -0.684) 2.421 3.760 ( 1.063 0.071 -1.529) 1.864 3.841 ( -3.251 -0.589 0.178) 3.309 3.861 ( -2.623 -1.686 5.264) 6.119 3.931 ( 0.658 -0.585 0.876) 1.242 3.976 ( 1.707 -0.880 1.677) 2.550 4.002 ( 2.101 -1.216 1.397) 2.801 4.077 ( -2.143 1.678 1.205) 2.977 4.116 ( 1.971 1.647 1.350) 2.902 4.145 ( -0.893 -0.277 0.697) 1.166 4.235 ( 1.118 2.652 -3.700) 4.687 4.319 ( -0.619 -2.231 -2.389) 3.327 4.391 ( 0.882 0.975 -3.103) 3.370 4.441 ( -2.930 -2.972 3.374) 5.367 4.546 ( -1.016 -1.518 1.074) 2.119 4.713 ( 1.360 2.587 3.648) 4.675 4.833 ( 0.097 -1.259 -2.216) 2.550 4.883 ( -0.809 1.541 -0.040) 1.741 4.910 ( 2.865 -0.020 0.472) 2.903 4.956 ( 0.811 2.177 -0.721) 2.432 5.202 ( -2.734 -2.817 -2.432) 4.618 5.989 ( -5.976 -6.397 33.587) 34.709 5.998 ( -4.702 -4.404 28.797) 29.509 6.543 ( 0.890 0.676 12.190) 12.241 6.692 ( 6.216 6.452 11.382) 14.485 6.835 ( -5.977 -5.689 11.685) 14.305 6.974 ( -0.213 -0.326 10.198) 10.205 7.275 ( 0.371 -0.141 -1.174) 1.239 7.398 ( -0.871 0.613 -0.540) 1.194 7.407 ( 0.363 -0.233 1.178) 1.254 7.420 ( -0.035 0.000 1.307) 1.307 7.458 ( 0.107 0.133 0.566) 0.591 7.508 ( -0.008 0.652 1.408) 1.552 7.536 ( 0.138 0.348 -1.649) 1.691 7.608 ( 3.692 -0.349 3.074) 4.817 7.637 ( -0.640 1.982 0.397) 2.121 7.832 ( -0.920 -0.888 6.685) 6.806 7.946 ( 0.294 0.238 -2.202) 2.235 8.014 ( -0.575 -0.739 -0.758) 1.205 8.163 ( 0.558 -2.265 -0.859) 2.486 8.181 ( -1.859 1.298 -1.511) 2.725 8.224 ( 2.567 -0.304 -2.647) 3.700 8.305 ( 0.161 1.163 -2.340) 2.618 8.312 ( 0.413 2.356 -1.213) 2.681 8.411 ( 0.634 2.327 -4.383) 5.003 8.469 ( -2.362 -1.421 -2.709) 3.865 8.525 ( -2.386 -0.767 -0.672) 2.595 8.535 ( -0.849 -0.413 -0.838) 1.263 8.567 ( 0.561 -3.698 -2.276) 4.378 8.610 ( 4.839 2.110 -3.312) 6.232 8.711 ( 0.296 4.081 -1.679) 4.423 8.956 ( 3.525 1.826 -1.400) 4.210 8.985 ( 2.199 1.850 -2.047) 3.529 9.172 ( 1.560 1.405 0.254) 2.115 9.209 ( -2.605 -2.518 -2.110) 4.192 9.267 ( -1.277 -0.055 -1.694) 2.122 9.304 ( -2.805 -2.514 -0.396) 3.787 9.380 ( 0.294 -1.415 0.144) 1.452 9.410 ( 0.332 0.611 -1.146) 1.340 9.428 ( -0.703 -0.018 -0.702) 0.993 9.494 ( 0.597 0.381 -0.632) 0.949 9.569 ( 1.417 1.299 -1.603) 2.503 9.698 ( -1.094 0.831 -2.489) 2.843 9.709 ( 1.197 -0.586 -2.435) 2.776 9.847 ( -1.349 -1.317 -2.318) 2.988 11.329 ( 0.279 0.218 0.407) 0.540 11.342 ( -0.182 0.202 0.256) 0.374 11.351 ( 0.362 0.009 -0.141) 0.389 11.363 ( -0.280 -0.273 0.076) 0.398 ======================= Grid point 32 (12/28) ======================= q-point: ( 0.40 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.534 ( 3.703 3.605 2.045) 5.558 0.693 ( 0.384 1.232 3.204) 3.455 0.738 ( 3.577 2.838 3.975) 6.054 0.786 ( 2.358 -0.090 2.457) 3.407 0.806 ( 4.319 1.492 4.919) 6.714 0.843 ( -0.101 1.147 4.415) 4.563 0.872 ( -3.268 0.237 1.369) 3.551 0.931 ( -1.904 -0.884 4.479) 4.947 0.995 ( 1.424 -0.442 4.394) 4.640 1.052 ( 0.807 -0.190 1.359) 1.592 1.083 ( -3.458 1.790 1.051) 4.033 1.093 ( 1.819 -0.966 1.853) 2.771 1.137 ( 0.277 -1.031 0.983) 1.452 1.150 ( 0.204 -0.054 0.500) 0.542 1.165 ( -0.658 0.291 1.285) 1.472 1.185 ( 1.194 -0.962 1.160) 1.923 1.287 ( 2.117 1.032 1.137) 2.614 1.315 ( -1.562 -1.948 -1.189) 2.766 1.344 ( 2.264 1.651 0.718) 2.893 1.390 ( -1.271 1.775 1.361) 2.573 1.436 ( -1.578 -3.402 0.812) 3.837 1.439 ( -0.546 -4.076 2.229) 4.678 1.538 ( -0.416 -1.099 -0.184) 1.189 1.571 ( -1.932 2.466 0.524) 3.176 1.615 ( -1.141 0.305 -1.438) 1.861 1.636 ( 1.935 0.968 4.527) 5.018 1.652 ( 2.217 -1.221 0.940) 2.700 1.691 ( -3.352 -0.737 1.539) 3.761 1.723 ( 1.677 -0.931 8.242) 8.462 1.745 ( 1.254 0.755 1.609) 2.175 1.796 ( 4.501 2.411 1.982) 5.477 1.819 ( -1.099 0.133 -0.173) 1.121 1.850 ( 0.187 1.722 4.192) 4.536 1.906 ( -1.751 1.275 -1.496) 2.632 1.914 ( -0.837 -0.893 2.648) 2.917 1.955 ( 0.448 -0.242 1.415) 1.504 2.020 ( -1.196 -0.857 1.088) 1.830 2.080 ( -1.687 -3.959 2.651) 5.055 2.139 ( -1.093 1.727 3.338) 3.914 2.157 ( -1.142 0.760 1.241) 1.850 2.197 ( -1.333 -1.884 0.208) 2.318 2.233 ( 3.668 1.849 2.345) 4.730 2.287 ( -1.412 -2.336 -3.316) 4.295 2.323 ( -2.111 1.044 2.968) 3.789 2.386 ( 1.220 3.647 1.493) 4.125 2.434 ( 2.226 0.811 1.631) 2.876 2.483 ( 0.513 2.634 2.558) 3.707 2.525 ( 0.121 -0.491 1.419) 1.507 2.564 ( -2.037 2.007 0.126) 2.863 2.588 ( 2.682 1.663 1.414) 3.458 2.626 ( 1.914 1.161 -0.061) 2.239 2.676 ( -2.261 1.925 2.086) 3.629 2.703 ( 2.060 -0.738 0.012) 2.188 2.715 ( 0.568 -0.111 0.289) 0.647 2.757 ( -2.608 -2.147 0.704) 3.451 2.803 ( -0.639 -3.335 2.809) 4.407 2.849 ( -1.416 -2.014 1.426) 2.845 2.866 ( -1.235 -1.198 2.513) 3.046 2.902 ( 0.474 0.035 1.694) 1.760 2.963 ( 1.817 0.064 -5.283) 5.587 3.003 ( 0.707 1.647 -0.030) 1.793 3.030 ( -2.165 2.075 -0.750) 3.091 3.147 ( 0.877 -1.538 -2.678) 3.210 3.184 ( -1.676 -1.682 -3.432) 4.173 3.223 ( 1.179 -0.571 -0.865) 1.570 3.249 ( -1.416 0.704 1.497) 2.177 3.305 ( 0.948 -1.542 -0.822) 1.988 3.322 ( -0.550 -0.908 0.307) 1.105 3.345 ( 1.303 0.782 0.754) 1.696 3.414 ( -1.259 -2.175 0.165) 2.518 3.444 ( 1.726 1.323 -0.664) 2.274 3.489 ( 2.613 0.501 0.623) 2.733 3.507 ( -0.786 0.560 -0.914) 1.330 3.613 ( -3.275 2.287 -4.182) 5.783 3.644 ( -0.389 -0.735 2.457) 2.594 3.672 ( 1.802 0.115 1.863) 2.595 3.749 ( -0.607 -3.077 -1.331) 3.407 3.795 ( -2.326 -2.073 4.790) 5.714 3.847 ( 1.050 -0.420 2.702) 2.929 3.943 ( -1.155 -0.500 -2.631) 2.916 3.960 ( -0.757 2.811 3.653) 4.671 4.044 ( 0.615 -2.298 1.429) 2.775 4.083 ( 2.763 -0.580 2.595) 3.835 4.117 ( -1.552 0.660 -0.147) 1.693 4.140 ( 0.613 -0.720 -2.102) 2.305 4.272 ( 2.535 1.595 -1.051) 3.175 4.291 ( -1.900 -1.957 -2.334) 3.590 4.373 ( -1.579 0.594 -1.672) 2.375 4.434 ( 0.359 1.435 1.350) 2.003 4.510 ( -1.508 0.805 0.379) 1.750 4.748 ( 2.150 0.244 2.092) 3.010 4.823 ( -1.650 -1.138 -0.198) 2.014 4.878 ( 0.728 0.405 -0.978) 1.285 4.931 ( -0.627 -0.589 -0.229) 0.890 5.018 ( 4.690 0.433 -0.539) 4.741 5.129 ( -4.163 -1.196 -1.613) 4.622 5.905 ( -0.911 -0.858 30.996) 31.021 5.931 ( -2.839 -0.479 26.802) 26.956 6.600 ( 4.517 -2.948 12.464) 13.581 6.707 ( -6.166 -4.891 11.952) 14.310 6.823 ( 6.182 5.367 10.903) 13.634 6.930 ( -3.980 3.076 10.220) 11.390 7.285 ( 0.268 -1.975 -2.360) 3.089 7.375 ( -0.598 2.016 0.292) 2.123 7.417 ( 0.074 -0.870 0.941) 1.284 7.420 ( 0.095 -0.401 1.728) 1.776 7.470 ( 0.782 -0.791 -0.111) 1.118 7.514 ( 0.581 0.582 1.193) 1.450 7.542 ( 0.730 0.659 -1.921) 2.158 7.599 ( -2.575 -0.095 0.022) 2.577 7.699 ( 4.667 -0.327 6.242) 7.801 7.786 ( -3.420 -1.247 7.375) 8.225 7.963 ( 1.019 0.180 -2.290) 2.513 8.000 ( -0.791 0.336 -0.762) 1.148 8.142 ( -1.300 0.370 -1.782) 2.237 8.185 ( 0.914 -2.082 -1.641) 2.805 8.252 ( 0.016 -0.472 -3.221) 3.256 8.313 ( 0.668 0.041 -1.573) 1.709 8.349 ( 2.535 0.870 -1.574) 3.108 8.395 ( -1.743 -1.742 -1.663) 2.973 8.437 ( 0.322 2.005 -2.460) 3.190 8.488 ( -1.359 0.429 -0.951) 1.713 8.521 ( -0.490 -0.061 -1.102) 1.208 8.570 ( -0.282 -2.713 -2.379) 3.619 8.684 ( -1.250 6.910 -1.909) 7.277 8.700 ( 2.694 4.745 -2.518) 6.009 9.049 ( 4.373 -1.290 -2.964) 5.438 9.062 ( 5.215 -0.601 -1.260) 5.399 9.127 ( -4.243 -2.082 -2.614) 5.401 9.177 ( -5.371 -1.915 -1.066) 5.801 9.230 ( 1.850 0.576 -0.434) 1.985 9.284 ( -0.059 1.066 0.393) 1.137 9.376 ( -1.961 -1.285 -1.157) 2.614 9.383 ( -0.171 -0.976 -0.569) 1.143 9.452 ( 1.646 0.660 -0.728) 1.918 9.492 ( -0.756 0.335 -0.251) 0.865 9.610 ( 2.473 1.318 -2.018) 3.453 9.656 ( -2.371 1.584 -2.205) 3.605 9.753 ( 2.432 -1.604 -2.528) 3.857 9.809 ( -2.290 -1.252 -2.078) 3.336 11.336 ( 0.266 0.154 0.227) 0.382 11.339 ( 0.036 0.190 0.339) 0.390 11.355 ( -0.152 -0.046 0.068) 0.173 11.357 ( -0.077 -0.154 -0.110) 0.204 ======================= Grid point 33 (13/28) ======================= q-point: (-0.40 0.20 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 0.928 -0.221 0.589) 1.121 0.696 ( 0.006 0.806 3.757) 3.842 0.749 ( -3.862 -0.002 0.418) 3.884 0.762 ( -2.239 2.079 3.054) 4.320 0.838 ( 0.875 2.240 3.456) 4.210 0.879 ( -2.068 1.207 3.593) 4.318 0.889 ( 1.242 1.047 4.304) 4.601 0.899 ( 3.049 1.003 2.574) 4.114 0.952 ( -6.373 -1.233 3.345) 7.302 1.018 ( 0.423 1.179 5.969) 6.099 1.086 ( 2.143 -1.534 0.260) 2.648 1.106 ( -0.803 1.034 1.534) 2.017 1.151 ( -0.354 0.426 0.470) 0.726 1.158 ( 0.522 -0.765 0.893) 1.287 1.175 ( 1.505 -1.142 0.499) 1.954 1.213 ( 0.099 -1.070 1.716) 2.025 1.271 ( -1.636 1.405 -0.281) 2.174 1.304 ( -5.813 0.026 1.925) 6.124 1.315 ( -0.051 -0.264 0.765) 0.810 1.386 ( 0.841 0.971 2.319) 2.651 1.426 ( 0.920 -0.787 -0.765) 1.432 1.460 ( 3.849 -1.404 3.142) 5.163 1.476 ( -2.741 -3.968 -0.231) 4.828 1.548 ( 0.782 1.869 5.067) 5.457 1.599 ( 0.596 1.389 0.101) 1.515 1.636 ( -1.023 0.699 -0.146) 1.247 1.660 ( 0.175 -0.387 2.100) 2.142 1.688 ( 0.121 0.184 3.669) 3.675 1.739 ( -0.199 -0.431 3.629) 3.660 1.774 ( -3.174 2.070 1.987) 4.278 1.799 ( -2.561 0.394 2.743) 3.773 1.821 ( 3.113 -1.677 1.655) 3.904 1.877 ( -0.417 -0.440 3.448) 3.501 1.891 ( -0.146 0.835 0.591) 1.033 1.934 ( 4.571 2.500 -1.595) 5.449 1.963 ( -1.154 -0.350 0.573) 1.335 2.012 ( 0.471 -4.271 1.180) 4.456 2.070 ( 0.942 -1.807 2.671) 3.360 2.130 ( 2.149 2.612 3.286) 4.716 2.159 ( 0.190 -0.085 1.094) 1.113 2.186 ( -0.109 -0.855 0.162) 0.877 2.268 ( -2.741 0.313 1.349) 3.071 2.285 ( 1.326 -3.240 -1.124) 3.677 2.339 ( 4.620 2.767 1.648) 5.632 2.395 ( -0.597 2.862 2.479) 3.833 2.408 ( -2.566 1.027 -0.518) 2.812 2.502 ( -1.085 1.456 2.759) 3.304 2.532 ( 0.183 1.030 1.825) 2.103 2.558 ( 1.144 1.771 2.652) 3.388 2.593 ( -1.050 -1.074 0.844) 1.723 2.619 ( -1.762 2.249 -0.222) 2.866 2.663 ( -0.331 3.734 -0.303) 3.761 2.711 ( -0.837 0.046 -0.189) 0.859 2.733 ( 0.162 -4.175 1.039) 4.305 2.750 ( 2.820 -0.244 2.468) 3.755 2.808 ( -0.480 -2.004 2.232) 3.038 2.825 ( -0.482 -1.611 1.158) 2.042 2.854 ( 1.886 -0.541 2.492) 3.172 2.896 ( 0.013 -0.636 2.531) 2.610 2.957 ( -1.667 -0.190 -5.332) 5.590 3.006 ( -0.659 2.295 1.742) 2.956 3.046 ( 2.550 0.785 -2.691) 3.790 3.139 ( -1.755 -1.865 -6.498) 6.984 3.167 ( 0.989 -0.379 -0.495) 1.169 3.233 ( -0.270 0.084 1.024) 1.063 3.253 ( 0.828 0.126 -1.390) 1.623 3.310 ( -0.261 -1.237 0.661) 1.427 3.312 ( 0.230 -1.432 0.475) 1.527 3.373 ( 0.457 -1.400 0.027) 1.473 3.417 ( -1.976 0.279 -0.165) 2.003 3.425 ( 1.186 0.697 0.216) 1.393 3.489 ( -2.868 -0.140 1.760) 3.368 3.529 ( -1.498 -0.517 -0.480) 1.656 3.567 ( 3.859 3.449 -4.440) 6.819 3.632 ( -0.721 0.442 2.158) 2.317 3.708 ( -0.218 -2.517 0.721) 2.628 3.762 ( 0.874 0.285 -1.648) 1.887 3.786 ( 2.622 -3.207 5.851) 7.169 3.852 ( -0.050 -1.485 2.649) 3.038 3.927 ( 0.187 0.501 -1.030) 1.161 3.964 ( 0.393 2.197 1.583) 2.736 4.015 ( -2.493 0.752 0.266) 2.617 4.082 ( -0.731 -1.952 2.471) 3.233 4.136 ( 1.272 -1.197 1.310) 2.183 4.159 ( -0.328 -0.589 -1.794) 1.916 4.272 ( 1.082 -0.367 -0.934) 1.476 4.296 ( -2.226 0.582 -3.445) 4.143 4.356 ( 1.909 0.898 -0.708) 2.225 4.432 ( -0.280 0.948 0.152) 1.000 4.511 ( 1.296 0.975 1.565) 2.254 4.768 ( -2.184 0.278 1.313) 2.564 4.802 ( 1.527 -0.984 0.095) 1.819 4.898 ( 0.928 0.029 -0.887) 1.284 4.910 ( -1.213 -0.253 -0.118) 1.245 5.028 ( -4.256 0.150 -0.681) 4.312 5.126 ( 4.356 -1.150 -1.555) 4.766 5.904 ( 0.874 -0.782 30.905) 30.927 5.932 ( 2.825 -0.517 26.871) 27.024 6.597 ( -4.432 -2.797 12.217) 13.294 6.711 ( 6.161 -5.114 12.233) 14.621 6.825 ( -6.189 5.245 10.822) 13.525 6.929 ( 4.009 3.225 10.376) 11.581 7.280 ( -0.550 -1.639 -2.242) 2.831 7.381 ( 1.011 1.640 -0.193) 1.936 7.416 ( -0.172 -0.851 1.151) 1.442 7.420 ( -0.023 -0.352 1.714) 1.749 7.473 ( -0.600 -1.075 -0.503) 1.330 7.526 ( 0.000 0.484 1.189) 1.284 7.545 ( -1.731 0.308 0.135) 1.764 7.573 ( 1.956 0.736 -1.366) 2.496 7.705 ( -3.991 -0.429 6.073) 7.280 7.787 ( 3.457 -1.268 7.302) 8.178 7.962 ( -1.067 0.173 -2.172) 2.426 7.999 ( 0.709 0.427 -0.942) 1.254 8.134 ( 0.471 -0.064 -1.060) 1.162 8.197 ( 0.254 -0.652 -2.208) 2.316 8.237 ( -1.373 -0.613 -2.751) 3.135 8.326 ( 0.095 -0.329 -1.347) 1.390 8.335 ( -1.569 -0.251 -2.403) 2.880 8.418 ( 1.930 -1.555 -1.320) 2.808 8.464 ( -0.662 0.734 -2.244) 2.452 8.476 ( 2.630 0.716 -1.505) 3.114 8.519 ( 0.385 -0.490 -1.788) 1.894 8.556 ( -0.890 -1.158 -1.786) 2.307 8.647 ( -1.723 7.273 -2.636) 7.925 8.744 ( 0.783 4.446 -2.034) 4.951 9.025 ( -4.779 -0.970 -2.584) 5.519 9.054 ( -4.864 -0.696 -1.041) 5.023 9.132 ( 3.766 -1.949 -2.897) 5.135 9.193 ( 5.531 -2.422 -0.912) 6.106 9.225 ( -2.065 0.911 -0.126) 2.260 9.307 ( 0.243 1.071 -0.131) 1.106 9.340 ( 0.485 -0.825 -0.848) 1.279 9.397 ( 1.034 -1.538 -0.887) 2.054 9.459 ( -1.601 0.566 -0.417) 1.749 9.487 ( 0.848 0.464 -0.481) 1.080 9.605 ( -2.224 1.363 -2.001) 3.287 9.665 ( 2.444 1.650 -2.234) 3.699 9.748 ( -2.635 -1.735 -2.480) 4.013 9.810 ( 2.196 -1.252 -2.108) 3.291 11.334 ( -0.240 0.189 0.318) 0.442 11.347 ( 0.379 0.349 0.086) 0.522 11.348 ( -0.342 -0.250 0.130) 0.443 11.359 ( 0.118 -0.136 0.003) 0.179 ======================= Grid point 37 (14/28) ======================= q-point: ( 0.40 0.40 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.646 ( 2.449 3.046 -0.380) 3.927 0.701 ( 0.058 0.264 2.970) 2.982 0.797 ( 2.867 1.102 1.666) 3.494 0.800 ( 3.519 2.761 1.332) 4.667 0.858 ( -1.114 1.323 4.473) 4.796 0.888 ( -1.774 2.005 2.318) 3.541 0.894 ( 0.575 1.563 3.872) 4.215 0.904 ( 0.439 -1.026 3.219) 3.407 0.957 ( 2.555 0.303 2.219) 3.397 1.035 ( -2.637 -3.886 2.067) 5.131 1.082 ( 1.771 -0.179 1.375) 2.249 1.112 ( -0.422 1.524 0.254) 1.601 1.131 ( 1.274 1.496 2.078) 2.860 1.154 ( 0.158 0.787 1.088) 1.353 1.174 ( 0.521 -0.015 1.958) 2.026 1.188 ( -1.106 3.446 4.476) 5.756 1.246 ( -0.268 -3.417 -1.637) 3.798 1.296 ( 0.032 -3.619 0.506) 3.654 1.343 ( -1.976 0.478 1.666) 2.629 1.366 ( -2.916 -3.876 1.429) 5.057 1.401 ( 1.142 0.398 1.334) 1.800 1.420 ( -1.447 2.199 2.053) 3.339 1.473 ( 0.367 -4.882 -0.011) 4.896 1.556 ( -6.021 -4.245 1.223) 7.468 1.601 ( 1.589 0.640 1.760) 2.456 1.625 ( -0.562 0.165 2.015) 2.099 1.648 ( -1.849 -0.921 2.125) 2.964 1.675 ( 0.564 0.311 -1.866) 1.974 1.730 ( 1.522 1.424 10.054) 10.268 1.810 ( 0.921 2.779 0.573) 2.983 1.818 ( 1.065 0.344 3.553) 3.725 1.829 ( 2.641 0.711 2.260) 3.548 1.896 ( 1.051 1.453 -1.159) 2.135 1.928 ( -1.863 1.801 1.275) 2.888 1.934 ( 1.814 -0.195 0.417) 1.871 1.948 ( -0.770 0.227 -0.288) 0.853 1.995 ( 1.865 -1.908 2.551) 3.691 2.022 ( -2.773 -0.969 2.918) 4.140 2.155 ( 0.081 -0.002 2.300) 2.301 2.159 ( 0.025 -0.096 2.099) 2.102 2.193 ( 1.135 1.212 -0.977) 1.926 2.218 ( -2.118 -2.091 -1.219) 3.216 2.310 ( 3.992 3.207 2.168) 5.560 2.374 ( -2.008 2.362 1.032) 3.268 2.421 ( 2.858 -1.239 4.290) 5.301 2.441 ( 0.265 1.431 1.800) 2.314 2.528 ( 1.521 1.198 2.970) 3.546 2.533 ( -0.518 0.774 2.868) 3.015 2.592 ( 0.356 -0.759 -0.355) 0.910 2.594 ( 0.233 -0.372 2.761) 2.796 2.635 ( -1.122 0.065 -1.403) 1.798 2.666 ( -0.249 0.049 0.618) 0.667 2.705 ( 0.662 -0.784 0.573) 1.175 2.733 ( -0.416 -0.936 0.822) 1.313 2.748 ( 0.034 0.246 1.306) 1.329 2.754 ( -1.205 0.718 -0.598) 1.525 2.798 ( -1.546 -2.226 0.293) 2.726 2.872 ( 0.850 1.828 0.239) 2.030 2.886 ( 1.113 -0.398 1.624) 2.009 2.953 ( 0.010 -0.247 -2.830) 2.841 3.041 ( 1.119 1.647 -1.459) 2.469 3.058 ( 0.045 -0.307 -4.411) 4.422 3.133 ( 1.298 0.553 -4.007) 4.248 3.177 ( 1.380 -1.962 -0.273) 2.414 3.184 ( -3.787 0.809 -1.641) 4.206 3.237 ( -2.916 -2.793 -0.409) 4.058 3.263 ( -0.291 -0.902 1.209) 1.536 3.302 ( -0.883 -0.822 0.219) 1.226 3.368 ( 0.740 0.472 2.998) 3.124 3.417 ( -0.068 2.121 1.109) 2.394 3.438 ( 0.502 -1.488 1.288) 2.031 3.482 ( -0.872 -0.736 4.035) 4.193 3.556 ( 2.476 3.575 -2.982) 5.273 3.606 ( 0.468 -2.167 -3.104) 3.814 3.655 ( -0.633 1.596 0.558) 1.805 3.683 ( 2.420 -1.854 1.345) 3.332 3.694 ( -2.964 0.477 1.547) 3.378 3.764 ( -3.440 -2.521 3.742) 5.673 3.814 ( 0.215 -0.504 -0.096) 0.556 3.917 ( -0.971 -1.255 2.504) 2.964 4.022 ( 1.399 0.463 -2.068) 2.540 4.038 ( 0.544 3.075 1.819) 3.614 4.055 ( 0.840 -0.951 3.612) 3.829 4.130 ( 1.059 -0.510 1.302) 1.755 4.144 ( -1.397 0.674 0.544) 1.644 4.258 ( -2.066 -1.876 -4.628) 5.404 4.258 ( -0.983 -1.151 0.888) 1.755 4.393 ( 1.778 1.711 -2.234) 3.329 4.483 ( 2.277 1.684 -0.251) 2.843 4.512 ( -0.636 -0.253 0.211) 0.717 4.762 ( -0.521 0.740 -0.406) 0.992 4.782 ( -0.533 -1.769 -1.413) 2.326 4.902 ( -0.143 1.170 0.723) 1.383 4.911 ( 0.398 -0.971 0.779) 1.307 5.031 ( 0.308 0.567 -0.570) 0.861 5.103 ( -0.931 -1.047 -1.024) 1.735 5.900 ( 0.376 0.348 28.450) 28.454 5.917 ( -0.844 -0.826 26.196) 26.223 6.573 ( 0.561 0.474 13.056) 13.077 6.617 ( -3.762 -3.665 12.985) 14.007 6.920 ( 3.800 3.788 10.009) 11.357 6.962 ( -0.243 -0.203 9.845) 9.851 7.253 ( -0.817 -0.901 -3.398) 3.609 7.399 ( 0.021 0.085 0.755) 0.760 7.402 ( -0.206 -0.186 0.940) 0.981 7.415 ( -0.124 -0.116 1.821) 1.829 7.468 ( 0.398 0.419 -0.755) 0.951 7.531 ( 0.273 0.801 0.141) 0.858 7.554 ( 0.726 0.750 0.892) 1.373 7.578 ( -0.775 -1.531 1.295) 2.149 7.704 ( 0.453 0.596 5.121) 5.175 7.756 ( -1.389 -1.377 6.942) 7.212 7.966 ( 0.147 0.122 -1.746) 1.756 8.007 ( 0.251 0.231 -0.067) 0.347 8.145 ( 0.780 -0.924 -1.446) 1.885 8.153 ( -1.676 0.169 -1.758) 2.435 8.254 ( 0.489 0.254 -4.620) 4.653 8.324 ( 0.060 0.664 -2.205) 2.304 8.337 ( -0.043 -1.087 -2.187) 2.443 8.388 ( -0.611 0.091 0.304) 0.688 8.471 ( 0.336 1.052 -0.810) 1.370 8.483 ( -0.119 -0.690 -0.081) 0.705 8.512 ( -0.243 -0.355 -3.646) 3.671 8.552 ( 0.206 0.165 -1.993) 2.010 8.777 ( 4.772 3.116 -2.606) 6.267 8.803 ( 0.878 2.943 -1.856) 3.588 9.027 ( 1.298 0.254 -2.813) 3.108 9.055 ( 0.507 -0.057 -1.351) 1.444 9.080 ( -2.944 -2.333 -3.044) 4.835 9.131 ( -2.570 -2.077 -1.481) 3.622 9.254 ( 1.444 1.319 -0.258) 1.973 9.312 ( 0.058 1.584 0.194) 1.597 9.339 ( 0.047 -2.421 0.141) 2.425 9.354 ( -1.895 -0.887 -0.257) 2.108 9.474 ( 0.772 1.064 -0.981) 1.641 9.489 ( -0.303 -0.547 -0.838) 1.046 9.647 ( 2.484 2.188 -2.510) 4.155 9.695 ( -0.672 0.631 -2.358) 2.532 9.714 ( 0.189 -0.916 -2.646) 2.807 9.776 ( -1.860 -1.758 -1.410) 2.922 11.340 ( 0.365 0.182 0.175) 0.444 11.343 ( -0.124 0.208 0.222) 0.329 11.351 ( -0.087 -0.336 -0.040) 0.349 11.355 ( -0.071 0.024 0.092) 0.118 ======================= Grid point 50 (15/28) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.596 ( -0.000 0.000 12.198) 12.198 0.596 ( 0.000 0.000 12.198) 12.198 0.721 ( -0.000 0.000 6.411) 6.411 0.837 ( 0.000 0.000 2.743) 2.743 0.904 ( 0.000 0.000 7.568) 7.568 0.904 ( -0.000 0.000 7.568) 7.568 1.017 ( 0.000 0.000 0.264) 0.264 1.017 ( 0.000 0.000 0.264) 0.264 1.042 ( 0.000 -0.000 1.051) 1.051 1.109 ( 0.000 0.000 1.762) 1.762 1.109 ( 0.000 0.000 1.762) 1.762 1.162 ( 0.000 0.000 0.199) 0.199 1.162 ( -0.000 0.000 0.199) 0.199 1.171 ( -0.000 0.000 0.211) 0.211 1.206 ( 0.000 0.000 4.064) 4.064 1.215 ( -0.000 0.000 1.722) 1.722 1.215 ( 0.000 0.000 1.722) 1.722 1.278 ( -0.000 0.000 8.579) 8.579 1.351 ( 0.000 0.000 -5.314) 5.314 1.390 ( 0.000 0.000 9.052) 9.052 1.469 ( -0.000 0.000 -3.321) 3.321 1.469 ( 0.000 -0.000 -3.321) 3.321 1.514 ( 0.000 0.000 -5.236) 5.236 1.546 ( 0.000 0.000 -4.888) 4.888 1.546 ( 0.000 0.000 -4.888) 4.888 1.626 ( 0.000 0.000 1.221) 1.221 1.650 ( 0.000 0.000 2.458) 2.458 1.693 ( -0.000 0.000 -1.836) 1.836 1.693 ( 0.000 -0.000 -1.836) 1.836 1.724 ( 0.000 0.000 6.027) 6.027 1.896 ( 0.000 0.000 5.405) 5.405 1.898 ( 0.000 0.000 1.006) 1.006 1.898 ( 0.000 0.000 1.006) 1.006 1.931 ( -0.000 0.000 8.913) 8.913 2.066 ( -0.000 0.000 -3.075) 3.075 2.071 ( 0.000 0.000 4.031) 4.031 2.071 ( 0.000 0.000 4.031) 4.031 2.120 ( 0.000 0.000 9.164) 9.164 2.152 ( 0.000 0.000 -0.964) 0.964 2.152 ( 0.000 0.000 -0.964) 0.964 2.215 ( -0.000 0.000 -0.169) 0.169 2.224 ( 0.000 0.000 -8.680) 8.680 2.387 ( -0.000 0.000 3.106) 3.106 2.403 ( 0.000 0.000 -0.588) 0.588 2.434 ( 0.000 0.000 1.636) 1.636 2.434 ( 0.000 0.000 1.636) 1.636 2.504 ( -0.000 0.000 5.191) 5.191 2.522 ( 0.000 0.000 -0.413) 0.413 2.522 ( -0.000 0.000 -0.413) 0.413 2.529 ( 0.000 -0.000 -4.951) 4.951 2.573 ( 0.000 0.000 2.648) 2.648 2.665 ( 0.000 0.000 4.472) 4.472 2.665 ( 0.000 0.000 4.472) 4.472 2.742 ( 0.000 0.000 -4.025) 4.025 2.838 ( -0.000 0.000 1.146) 1.146 2.891 ( 0.000 0.000 4.129) 4.129 2.891 ( -0.000 0.000 4.129) 4.129 2.940 ( -0.000 0.000 -5.489) 5.489 2.989 ( -0.000 0.000 -3.223) 3.223 2.990 ( 0.000 0.000 2.552) 2.552 2.990 ( 0.000 0.000 2.552) 2.552 3.118 ( 0.000 0.000 2.697) 2.697 3.121 ( -0.000 0.000 -1.202) 1.202 3.169 ( 0.000 0.000 -2.004) 2.004 3.169 ( 0.000 0.000 -2.004) 2.004 3.181 ( 0.000 -0.000 0.367) 0.367 3.335 ( 0.000 0.000 0.746) 0.746 3.388 ( -0.000 0.000 3.139) 3.139 3.395 ( -0.000 -0.000 1.104) 1.104 3.395 ( 0.000 0.000 1.104) 1.104 3.451 ( 0.000 0.000 3.839) 3.839 3.475 ( 0.000 0.000 -5.263) 5.263 3.475 ( 0.000 0.000 -5.263) 5.263 3.552 ( -0.000 0.000 10.584) 10.584 3.683 ( 0.000 0.000 3.525) 3.525 3.718 ( 0.000 0.000 -0.173) 0.173 3.718 ( -0.000 0.000 -0.173) 0.173 3.783 ( -0.000 0.000 -8.852) 8.852 3.930 ( 0.000 0.000 2.094) 2.094 3.974 ( 0.000 0.000 0.103) 0.103 4.039 ( 0.000 0.000 2.374) 2.374 4.039 ( 0.000 0.000 2.374) 2.374 4.112 ( 0.000 0.000 5.652) 5.652 4.118 ( 0.000 -0.000 -3.930) 3.930 4.161 ( 0.000 0.000 0.583) 0.583 4.161 ( 0.000 -0.000 0.583) 0.583 4.235 ( 0.000 0.000 -7.952) 7.952 4.361 ( 0.000 0.000 3.313) 3.313 4.622 ( 0.000 0.000 1.951) 1.951 4.622 ( 0.000 0.000 1.951) 1.951 4.727 ( 0.000 0.000 2.829) 2.829 4.774 ( 0.000 0.000 0.897) 0.897 4.875 ( 0.000 0.000 0.142) 0.142 4.875 ( -0.000 0.000 0.142) 0.142 4.915 ( 0.000 0.000 -1.578) 1.578 5.215 ( 0.000 0.000 -2.035) 2.035 6.667 ( 0.000 0.000 31.458) 31.458 6.797 ( 0.000 0.000 14.279) 14.279 6.797 ( 0.000 0.000 14.279) 14.279 6.848 ( 0.000 0.000 17.251) 17.251 7.202 ( 0.000 0.000 10.374) 10.374 7.202 ( 0.000 -0.000 10.374) 10.374 7.263 ( 0.000 -0.000 0.763) 0.763 7.372 ( 0.000 0.000 -2.478) 2.478 7.461 ( 0.000 0.000 3.379) 3.379 7.461 ( 0.000 0.000 3.379) 3.379 7.471 ( 0.000 0.000 -0.242) 0.242 7.501 ( 0.000 0.000 -2.069) 2.069 7.607 ( -0.000 0.000 9.771) 9.771 7.607 ( 0.000 0.000 9.771) 9.771 7.643 ( -0.000 0.000 7.403) 7.403 7.804 ( 0.000 0.000 -4.666) 4.666 8.013 ( 0.000 0.000 2.082) 2.082 8.023 ( 0.000 0.000 -0.335) 0.335 8.132 ( 0.000 0.000 -2.988) 2.988 8.132 ( 0.000 0.000 -2.988) 2.988 8.222 ( 0.000 0.000 -1.440) 1.440 8.230 ( 0.000 0.000 -2.025) 2.025 8.230 ( 0.000 0.000 -2.025) 2.025 8.239 ( 0.000 0.000 0.092) 0.092 8.477 ( 0.000 0.000 -4.286) 4.286 8.477 ( 0.000 0.000 -4.286) 4.286 8.516 ( 0.000 0.000 -7.008) 7.008 8.551 ( -0.000 0.000 1.328) 1.328 8.603 ( 0.000 0.000 -1.882) 1.882 8.603 ( 0.000 0.000 -1.882) 1.882 8.843 ( -0.000 0.000 -1.273) 1.273 8.879 ( 0.000 0.000 -3.540) 3.540 9.165 ( 0.000 0.000 2.171) 2.171 9.219 ( 0.000 0.000 -3.662) 3.662 9.221 ( -0.000 0.000 -2.080) 2.080 9.376 ( 0.000 -0.000 -0.055) 0.055 9.376 ( 0.000 0.000 -0.055) 0.055 9.420 ( 0.000 0.000 -1.526) 1.526 9.420 ( 0.000 0.000 -1.526) 1.526 9.432 ( 0.000 0.000 1.042) 1.042 9.502 ( 0.000 0.000 -2.730) 2.730 9.631 ( 0.000 0.000 -4.533) 4.533 9.631 ( 0.000 -0.000 -4.533) 4.533 9.813 ( 0.000 0.000 -3.567) 3.567 11.335 ( 0.000 0.000 0.632) 0.632 11.348 ( 0.000 0.000 0.315) 0.315 11.348 ( 0.000 0.000 0.315) 0.315 11.368 ( 0.000 -0.000 -0.157) 0.157 ======================= Grid point 51 (16/28) ======================= q-point: ( 0.20 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( 2.886 -4.648 9.685) 11.123 0.666 ( 4.189 2.777 6.377) 8.119 0.762 ( 4.931 0.453 7.055) 8.620 0.809 ( -1.441 0.998 3.991) 4.359 0.877 ( -1.941 0.273 6.994) 7.264 0.920 ( -0.536 -0.858 4.451) 4.565 0.984 ( -0.910 -0.967 2.901) 3.191 1.017 ( -0.554 1.745 1.134) 2.154 1.053 ( -1.656 1.178 4.377) 4.825 1.075 ( 0.716 -1.364 0.212) 1.555 1.106 ( 0.291 0.285 1.091) 1.164 1.144 ( -0.702 -0.613 0.550) 1.082 1.154 ( -0.446 1.048 0.385) 1.202 1.187 ( -0.742 -2.007 2.111) 3.005 1.200 ( -0.805 -0.081 0.863) 1.183 1.221 ( 0.119 0.291 1.492) 1.524 1.273 ( 2.232 0.828 4.598) 5.178 1.298 ( 2.814 -0.278 0.208) 2.835 1.376 ( -0.185 0.846 1.301) 1.563 1.379 ( 1.413 -0.076 1.055) 1.765 1.431 ( -2.759 -1.381 -2.562) 4.011 1.456 ( -0.418 2.366 -3.420) 4.179 1.525 ( 0.614 -0.327 -4.030) 4.089 1.534 ( -0.641 -1.160 -2.945) 3.230 1.552 ( -0.194 0.475 -4.816) 4.843 1.627 ( 0.010 0.838 -3.187) 3.295 1.648 ( 1.434 -1.017 2.501) 3.057 1.700 ( 0.619 0.610 -1.087) 1.392 1.723 ( 1.341 -0.994 0.312) 1.699 1.762 ( 2.990 0.417 6.786) 7.427 1.853 ( -1.027 0.640 3.355) 3.566 1.917 ( 0.941 -0.269 2.632) 2.808 1.954 ( 1.898 0.822 6.940) 7.242 1.955 ( 0.727 -1.485 1.526) 2.250 2.012 ( -2.687 -1.137 2.169) 3.635 2.026 ( -1.877 0.808 3.761) 4.280 2.088 ( -1.057 -1.030 1.263) 1.943 2.121 ( 0.181 1.178 4.578) 4.730 2.137 ( -0.745 0.898 -1.152) 1.639 2.172 ( 3.089 -0.110 3.948) 5.014 2.198 ( -1.337 0.106 0.512) 1.435 2.269 ( 1.968 -1.407 -5.499) 6.008 2.355 ( -1.625 1.165 2.594) 3.275 2.374 ( -1.700 1.337 -1.215) 2.481 2.418 ( -0.530 -2.618 1.387) 3.010 2.459 ( -2.445 0.960 -0.212) 2.636 2.474 ( -1.599 0.088 3.312) 3.679 2.500 ( 2.001 -0.185 1.874) 2.748 2.541 ( 1.973 -0.423 0.100) 2.020 2.567 ( 2.103 0.222 -0.375) 2.148 2.603 ( 0.061 -0.498 0.190) 0.537 2.657 ( 0.477 0.769 3.757) 3.865 2.690 ( 2.089 0.421 2.416) 3.221 2.770 ( 2.441 -0.597 -3.494) 4.303 2.833 ( -1.009 -1.297 2.850) 3.290 2.862 ( -1.676 1.613 2.262) 3.245 2.895 ( -0.504 -0.244 1.592) 1.688 2.942 ( -1.830 0.260 1.180) 2.193 2.952 ( 0.175 0.330 -0.513) 0.634 2.970 ( -1.686 -0.784 2.819) 3.377 3.027 ( 0.851 0.580 -1.468) 1.794 3.062 ( -3.257 -0.642 2.215) 3.991 3.116 ( -1.733 0.941 -0.656) 2.078 3.142 ( 0.853 1.530 -1.654) 2.409 3.175 ( 0.121 -2.379 -1.762) 2.963 3.229 ( 1.312 0.471 -3.097) 3.396 3.321 ( -1.105 -0.143 0.537) 1.236 3.340 ( -1.904 -0.599 1.824) 2.703 3.380 ( -1.255 1.340 1.221) 2.205 3.417 ( -1.045 -0.746 0.321) 1.323 3.432 ( -0.324 -0.271 -0.804) 0.909 3.470 ( -0.413 -0.842 -3.448) 3.573 3.502 ( 2.201 1.137 1.118) 2.718 3.561 ( 0.472 0.098 6.617) 6.635 3.695 ( 0.700 0.668 3.652) 3.779 3.707 ( -0.232 -0.608 0.462) 0.798 3.745 ( 2.088 -0.925 -0.696) 2.387 3.778 ( -0.142 0.500 -5.405) 5.430 3.941 ( -0.651 -1.272 2.060) 2.507 3.962 ( 1.035 1.532 0.702) 1.978 4.016 ( -2.532 1.023 0.708) 2.821 4.056 ( -0.108 -0.361 3.184) 3.206 4.095 ( 0.215 -0.110 -3.335) 3.344 4.106 ( 0.789 -0.056 3.220) 3.316 4.167 ( 0.423 -2.154 1.075) 2.444 4.204 ( 1.641 1.733 1.971) 3.095 4.240 ( 0.793 -0.112 -5.999) 6.052 4.360 ( 0.022 0.069 1.593) 1.595 4.552 ( -4.922 0.021 3.174) 5.857 4.584 ( -3.249 0.002 1.981) 3.806 4.775 ( 2.568 -0.388 3.670) 4.495 4.788 ( 1.738 0.367 -3.063) 3.541 4.865 ( -0.824 -1.422 0.173) 1.653 4.895 ( 0.393 2.070 -1.253) 2.452 4.938 ( 3.317 -0.724 0.603) 3.448 5.189 ( -2.475 0.006 -1.508) 2.899 6.596 ( -4.465 -0.093 29.777) 30.110 6.709 ( -9.770 0.225 25.111) 26.946 6.828 ( 2.965 -0.078 14.290) 14.594 6.886 ( 6.144 0.015 15.444) 16.621 7.145 ( -4.779 0.636 11.008) 12.018 7.179 ( -2.347 -0.844 9.577) 9.897 7.283 ( 1.357 0.160 1.874) 2.319 7.365 ( -0.678 0.053 -1.000) 1.210 7.448 ( -0.577 -0.799 1.255) 1.596 7.457 ( -0.763 0.492 1.585) 1.826 7.498 ( 1.215 -0.692 0.890) 1.657 7.501 ( 1.211 0.139 1.687) 2.081 7.588 ( -0.851 3.353 7.120) 7.915 7.601 ( -0.475 -2.548 5.671) 6.235 7.739 ( 6.176 0.046 8.019) 10.122 7.831 ( 2.471 -0.021 -4.846) 5.439 7.996 ( -1.785 -0.106 1.871) 2.588 8.012 ( -0.708 0.246 1.807) 1.957 8.119 ( -1.026 -0.141 -2.685) 2.877 8.147 ( 0.103 -0.238 -2.274) 2.289 8.206 ( 0.924 2.276 -1.952) 3.138 8.244 ( 1.004 -1.758 -1.913) 2.785 8.258 ( 1.790 -1.533 -1.471) 2.778 8.284 ( 3.157 0.875 -4.121) 5.264 8.445 ( -2.931 -1.939 -3.696) 5.100 8.465 ( -2.171 1.512 -4.756) 5.442 8.510 ( 1.140 1.078 -4.427) 4.697 8.546 ( -0.624 -0.427 0.648) 0.996 8.579 ( -1.874 4.025 -1.675) 4.745 8.603 ( -0.237 -4.181 -3.003) 5.153 8.902 ( 2.864 0.847 -3.203) 4.379 8.913 ( 5.456 -0.477 -1.896) 5.796 9.169 ( -2.804 0.277 -2.338) 3.661 9.187 ( 0.579 -0.114 0.325) 0.674 9.232 ( 0.893 -0.497 -1.962) 2.212 9.322 ( -4.898 0.020 -1.355) 5.082 9.369 ( -0.927 0.245 -0.296) 1.003 9.396 ( -0.930 0.431 -0.538) 1.157 9.427 ( 1.376 -0.767 -0.206) 1.589 9.472 ( 1.352 0.324 -0.100) 1.394 9.513 ( 1.133 0.039 -2.824) 3.043 9.618 ( -1.256 -0.220 -4.304) 4.489 9.652 ( 2.018 0.152 -4.351) 4.799 9.799 ( -1.322 -0.003 -3.617) 3.851 11.337 ( 0.167 0.012 0.574) 0.598 11.348 ( -0.046 -0.111 0.313) 0.336 11.350 ( 0.167 0.109 0.210) 0.289 11.365 ( -0.275 -0.008 -0.093) 0.290 ======================= Grid point 52 (17/28) ======================= q-point: ( 0.40 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( 3.337 -4.899 6.650) 8.908 0.729 ( 2.168 1.275 3.224) 4.089 0.777 ( -1.205 2.009 2.866) 3.702 0.826 ( -2.910 0.927 0.597) 3.112 0.891 ( 4.166 -1.507 4.753) 6.497 0.909 ( 2.207 1.406 7.216) 7.676 0.959 ( -2.282 -0.521 6.605) 7.007 0.979 ( -2.357 0.525 3.741) 4.452 1.072 ( 1.634 1.754 2.293) 3.317 1.080 ( 0.242 -1.651 0.470) 1.733 1.114 ( -0.168 0.758 2.611) 2.724 1.120 ( -1.185 -0.499 0.655) 1.443 1.159 ( 1.191 -0.117 0.654) 1.364 1.180 ( 0.067 -1.397 0.199) 1.412 1.187 ( -0.490 0.390 0.238) 0.670 1.200 ( -2.169 0.304 1.072) 2.438 1.292 ( 1.271 0.976 0.591) 1.708 1.323 ( -0.767 -0.630 -1.067) 1.457 1.356 ( -0.703 -1.099 0.620) 1.444 1.372 ( -2.114 0.253 -0.771) 2.265 1.441 ( 2.963 0.143 -3.110) 4.298 1.485 ( 0.858 0.506 -2.566) 2.753 1.513 ( -0.470 3.313 -3.222) 4.645 1.528 ( -0.561 -3.036 -1.581) 3.469 1.569 ( 3.471 2.840 -0.960) 4.587 1.637 ( -0.785 -0.595 -4.243) 4.356 1.673 ( 0.855 -0.095 0.843) 1.204 1.694 ( -1.225 -3.059 0.029) 3.295 1.757 ( 2.453 3.749 2.253) 5.014 1.811 ( 1.943 -0.013 4.387) 4.798 1.826 ( -3.033 -1.522 0.556) 3.438 1.870 ( -4.345 -2.183 2.465) 5.452 1.930 ( 0.708 -0.410 5.579) 5.639 1.955 ( -1.319 1.059 4.032) 4.373 2.026 ( 1.494 1.537 2.825) 3.546 2.041 ( 0.153 -0.630 4.740) 4.784 2.078 ( 2.292 -2.100 2.207) 3.812 2.126 ( -1.432 1.895 0.197) 2.384 2.148 ( 2.018 0.436 -1.276) 2.428 2.181 ( -0.205 -0.406 3.726) 3.753 2.251 ( 2.422 0.686 6.346) 6.827 2.262 ( 0.984 -1.941 0.298) 2.196 2.321 ( -1.420 2.980 2.369) 4.063 2.364 ( -2.417 -2.229 4.802) 5.820 2.395 ( -0.631 -1.677 1.186) 2.148 2.413 ( -2.097 2.482 0.096) 3.251 2.469 ( 2.925 -0.657 -2.956) 4.210 2.527 ( -1.280 -0.348 -1.039) 1.685 2.581 ( 2.158 -0.107 -1.320) 2.532 2.602 ( 1.118 0.467 1.021) 1.584 2.614 ( 1.735 -1.325 2.793) 3.545 2.656 ( -1.858 1.331 2.282) 3.229 2.728 ( 2.134 0.985 1.662) 2.878 2.782 ( -2.572 -2.513 1.179) 3.785 2.822 ( 0.639 -0.193 -0.070) 0.672 2.839 ( -0.764 1.147 1.370) 1.943 2.873 ( 0.938 1.004 0.274) 1.402 2.916 ( -2.268 -0.480 0.600) 2.394 2.933 ( -0.807 0.387 2.547) 2.700 2.947 ( -1.178 -0.609 3.184) 3.449 3.011 ( 0.608 -0.730 1.206) 1.536 3.039 ( -1.303 0.502 0.505) 1.485 3.107 ( 1.645 4.184 -2.044) 4.939 3.152 ( -1.223 -1.913 -2.888) 3.673 3.185 ( 1.049 -2.613 -1.616) 3.247 3.213 ( -1.631 0.803 -3.212) 3.691 3.313 ( 0.024 0.502 -0.409) 0.648 3.321 ( -0.290 -0.850 -1.163) 1.469 3.362 ( -0.056 0.075 0.585) 0.593 3.381 ( -1.678 1.002 -1.907) 2.731 3.439 ( 0.691 -0.679 1.542) 1.821 3.457 ( -0.889 -0.569 -0.152) 1.066 3.543 ( 1.600 0.649 1.507) 2.292 3.562 ( -0.355 0.169 2.339) 2.372 3.702 ( 0.590 0.794 1.600) 1.881 3.712 ( -0.143 -0.711 2.127) 2.247 3.782 ( 1.220 -3.448 -1.449) 3.934 3.786 ( 0.610 2.734 -1.754) 3.305 3.923 ( -0.024 -1.316 1.761) 2.198 3.955 ( -2.829 1.912 1.730) 3.828 4.004 ( 2.007 1.630 1.315) 2.901 4.037 ( -1.218 -0.972 3.581) 3.905 4.107 ( 0.365 0.667 -2.997) 3.092 4.114 ( -0.513 -0.841 -2.126) 2.343 4.202 ( 2.492 -3.621 2.973) 5.307 4.221 ( 0.335 1.740 1.872) 2.577 4.269 ( 2.583 1.499 -0.149) 2.990 4.342 ( -2.906 -0.080 1.494) 3.269 4.481 ( -0.807 0.424 1.337) 1.618 4.515 ( -3.215 -0.523 1.153) 3.455 4.808 ( 1.376 0.822 1.392) 2.123 4.828 ( 0.272 -0.359 -0.439) 0.629 4.854 ( 0.760 -2.442 -1.374) 2.903 4.883 ( -1.284 2.125 -2.175) 3.300 5.028 ( 4.914 -0.240 0.973) 5.015 5.121 ( -4.192 0.054 -0.257) 4.200 6.532 ( -1.380 -0.195 30.957) 30.988 6.559 ( -4.409 0.235 30.956) 31.270 6.911 ( 5.120 0.114 13.387) 14.333 6.997 ( 2.210 -0.119 11.688) 11.895 7.043 ( -2.594 0.406 13.872) 14.118 7.113 ( -4.129 -0.529 10.599) 11.387 7.311 ( 1.510 0.167 1.659) 2.249 7.342 ( -1.454 -0.134 0.645) 1.596 7.443 ( 0.048 -0.533 0.004) 0.535 7.449 ( -0.328 0.467 0.248) 0.622 7.511 ( 1.060 1.611 3.500) 3.996 7.528 ( 0.248 -2.381 2.812) 3.693 7.572 ( -0.080 -0.998 5.876) 5.960 7.588 ( -0.955 1.941 3.120) 3.797 7.850 ( 4.565 0.034 4.516) 6.422 7.884 ( 1.945 0.047 -5.372) 5.713 7.957 ( -1.463 -0.660 4.844) 5.103 7.981 ( -2.499 0.907 4.631) 5.340 8.108 ( 0.256 -1.342 -2.684) 3.011 8.126 ( -1.358 1.146 -1.909) 2.608 8.248 ( 1.905 2.674 -3.350) 4.691 8.261 ( 0.411 -2.291 -3.220) 3.973 8.300 ( 2.577 -0.069 -1.885) 3.193 8.337 ( 1.227 -1.567 -4.141) 4.595 8.384 ( -1.937 -1.557 -3.256) 4.096 8.412 ( -2.706 1.805 -4.013) 5.166 8.530 ( -0.288 -1.103 -1.070) 1.563 8.538 ( -0.761 2.544 -1.173) 2.902 8.556 ( 1.398 3.491 -2.930) 4.767 8.589 ( -1.242 -4.378 -3.442) 5.706 8.977 ( 4.605 0.432 -4.290) 6.308 9.041 ( 5.330 0.069 -2.218) 5.774 9.084 ( -3.229 0.424 -3.381) 4.694 9.186 ( -5.741 -1.011 -0.947) 5.905 9.233 ( 1.881 0.229 0.511) 1.962 9.261 ( -0.336 -0.369 -1.256) 1.351 9.348 ( -0.453 1.282 -0.721) 1.540 9.366 ( -1.723 -0.725 -1.538) 2.421 9.460 ( 1.521 -0.556 0.350) 1.656 9.480 ( -0.409 0.488 0.073) 0.641 9.545 ( 1.903 0.249 -3.107) 3.651 9.584 ( -1.942 -0.328 -3.725) 4.214 9.704 ( 2.955 0.098 -4.001) 4.975 9.760 ( -2.498 -0.030 -3.757) 4.512 11.341 ( 0.253 0.067 0.443) 0.515 11.346 ( -0.163 -0.135 0.342) 0.402 11.354 ( 0.221 0.129 0.077) 0.267 11.359 ( -0.303 -0.059 -0.004) 0.309 ======================= Grid point 56 (18/28) ======================= q-point: ( 0.20 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.617 ( -0.738 3.260 8.322) 8.968 0.717 ( -1.241 1.031 3.585) 3.931 0.775 ( 5.768 1.569 4.230) 7.323 0.840 ( 3.340 1.487 7.858) 8.667 0.879 ( -0.248 -0.155 4.471) 4.480 0.922 ( -0.645 1.486 6.816) 7.006 0.969 ( -2.076 -0.442 1.550) 2.628 0.993 ( -0.741 -2.075 0.955) 2.402 1.040 ( 1.467 -1.442 5.248) 5.637 1.088 ( -0.754 1.213 1.263) 1.907 1.105 ( 0.860 -0.415 -0.465) 1.062 1.136 ( -0.577 0.018 2.308) 2.379 1.156 ( 0.227 0.224 0.458) 0.559 1.194 ( -0.079 -0.477 0.974) 1.087 1.205 ( -0.713 -0.186 1.337) 1.527 1.241 ( -2.763 2.920 1.866) 4.432 1.265 ( 2.211 -2.743 -0.886) 3.633 1.295 ( 0.691 0.903 3.928) 4.090 1.367 ( -0.454 -0.692 2.073) 2.232 1.378 ( -0.098 -0.477 -3.574) 3.607 1.403 ( -0.707 -0.928 -2.733) 2.972 1.466 ( 0.646 -2.309 -1.595) 2.879 1.516 ( -0.665 0.258 -2.569) 2.666 1.546 ( 0.507 1.770 -3.191) 3.684 1.568 ( 1.268 0.360 -3.972) 4.185 1.626 ( -1.483 -0.225 0.850) 1.724 1.649 ( 1.996 0.119 -3.216) 3.787 1.687 ( 0.347 1.623 -2.770) 3.229 1.770 ( 1.092 1.547 6.099) 6.386 1.794 ( 3.051 2.486 1.403) 4.179 1.853 ( -0.203 -1.732 4.406) 4.738 1.906 ( -0.280 0.982 1.798) 2.068 1.925 ( -4.959 -2.423 1.298) 5.670 1.958 ( 1.347 0.827 7.415) 7.581 2.014 ( 1.528 0.724 2.075) 2.676 2.045 ( -3.140 0.725 3.554) 4.797 2.059 ( 0.642 -1.908 3.604) 4.128 2.130 ( 0.656 -0.455 0.253) 0.837 2.142 ( 1.326 0.770 4.795) 5.034 2.168 ( 1.423 0.513 2.373) 2.814 2.209 ( 0.694 0.604 1.268) 1.566 2.268 ( -3.026 0.339 -2.298) 3.815 2.321 ( 0.286 -2.083 0.705) 2.217 2.372 ( -0.213 -1.409 -0.584) 1.540 2.412 ( -0.994 0.594 2.153) 2.445 2.467 ( 1.149 -1.589 2.828) 3.441 2.480 ( -0.493 2.632 -1.575) 3.107 2.532 ( 1.855 1.681 2.877) 3.813 2.536 ( 0.240 1.192 -2.329) 2.628 2.583 ( 1.955 1.156 0.724) 2.384 2.621 ( -0.255 1.408 1.552) 2.111 2.675 ( 2.451 -1.116 2.027) 3.371 2.689 ( 1.061 1.670 1.495) 2.480 2.773 ( -0.534 1.384 -2.444) 2.859 2.811 ( -1.888 -1.000 3.197) 3.845 2.862 ( -0.646 -1.878 1.763) 2.656 2.882 ( -1.210 -2.015 1.351) 2.711 2.938 ( -0.509 -0.376 2.573) 2.650 2.947 ( -0.749 -0.555 0.010) 0.932 2.953 ( -0.657 -0.457 2.825) 2.936 3.013 ( -1.918 -2.113 -0.582) 2.912 3.045 ( -0.973 -0.761 -0.993) 1.585 3.076 ( -0.893 -2.875 0.094) 3.012 3.133 ( 0.347 0.174 -1.778) 1.820 3.215 ( 0.039 1.909 -2.889) 3.463 3.228 ( -0.100 -0.414 -3.197) 3.225 3.307 ( -1.359 -0.899 -1.076) 1.952 3.331 ( -1.021 -0.503 1.997) 2.299 3.372 ( 1.330 -0.661 2.000) 2.491 3.417 ( -0.414 0.116 -1.420) 1.484 3.436 ( -0.907 0.431 1.435) 1.752 3.463 ( -0.270 0.473 -2.022) 2.094 3.519 ( 1.841 0.296 0.862) 2.054 3.565 ( 0.289 0.030 4.196) 4.206 3.690 ( 0.397 -1.383 1.848) 2.342 3.715 ( -1.566 0.933 1.049) 2.103 3.728 ( 0.424 0.555 -0.521) 0.871 3.816 ( 2.549 2.749 -1.927) 4.215 3.926 ( -1.638 -0.680 0.389) 1.816 3.965 ( -0.443 -1.750 3.733) 4.147 3.996 ( 0.625 -1.517 -0.917) 1.880 4.062 ( 0.984 0.872 1.560) 2.040 4.101 ( -0.127 -0.845 3.359) 3.466 4.116 ( 0.316 1.444 -1.208) 1.909 4.153 ( -1.793 1.105 1.877) 2.821 4.229 ( -1.054 -0.522 -4.093) 4.259 4.239 ( 3.513 1.553 1.332) 4.065 4.368 ( 0.861 0.574 -0.297) 1.077 4.505 ( -3.237 -3.388 3.715) 5.980 4.578 ( -1.798 -1.547 2.024) 3.118 4.771 ( -0.375 -0.761 -3.978) 4.067 4.783 ( 0.046 0.600 2.966) 3.026 4.868 ( -0.407 0.992 -1.465) 1.815 4.918 ( 1.985 -0.985 0.145) 2.221 4.957 ( 2.052 3.602 1.051) 4.277 5.168 ( -2.020 -2.043 -1.038) 3.055 6.564 ( -2.895 -2.697 29.575) 29.838 6.635 ( -5.432 -5.744 29.466) 30.508 6.828 ( 1.360 1.286 15.157) 15.272 6.950 ( 4.700 4.726 13.031) 14.637 7.094 ( -3.943 -4.352 12.538) 13.845 7.188 ( -1.189 -0.178 10.058) 10.130 7.261 ( -0.654 -1.113 0.243) 1.313 7.383 ( 0.820 0.736 -0.242) 1.128 7.440 ( -1.059 -0.197 0.798) 1.341 7.461 ( -1.157 0.041 0.805) 1.410 7.472 ( 0.934 -0.891 4.054) 4.254 7.509 ( -0.033 0.667 -0.054) 0.670 7.562 ( 0.455 -0.040 4.974) 4.994 7.664 ( 1.102 0.544 6.565) 6.679 7.756 ( 2.958 3.032 7.601) 8.702 7.852 ( 1.890 1.925 -5.336) 5.979 7.988 ( -1.767 -1.004 4.586) 5.017 8.001 ( 0.157 -1.040 0.888) 1.376 8.134 ( -0.181 0.089 -3.068) 3.075 8.136 ( -0.971 0.412 -1.821) 2.104 8.178 ( 0.328 -2.236 -1.571) 2.752 8.258 ( 0.717 0.508 -1.968) 2.155 8.273 ( 0.600 2.514 -3.128) 4.057 8.324 ( 2.567 3.187 -4.331) 5.959 8.403 ( -3.435 -1.904 -3.958) 5.576 8.483 ( -0.999 -0.440 -4.361) 4.496 8.497 ( 1.059 -2.086 -3.133) 3.910 8.529 ( -1.111 -2.152 -1.444) 2.820 8.566 ( 2.259 1.958 -0.855) 3.109 8.665 ( 1.153 3.418 -2.870) 4.609 8.909 ( 2.128 1.025 -3.142) 3.931 8.944 ( 2.807 2.828 -2.083) 4.496 9.137 ( -2.932 -3.277 -3.643) 5.711 9.196 ( 0.707 1.032 0.859) 1.517 9.237 ( -0.480 0.698 -1.384) 1.623 9.284 ( -2.641 -2.989 -1.475) 4.253 9.373 ( -0.425 -0.667 -1.285) 1.509 9.396 ( 0.501 -1.565 0.280) 1.667 9.418 ( -0.616 1.685 -0.015) 1.795 9.485 ( 0.794 0.301 -0.240) 0.882 9.524 ( 1.141 0.995 -2.966) 3.330 9.630 ( -0.709 0.713 -4.254) 4.371 9.644 ( 1.117 -0.115 -4.100) 4.251 9.787 ( -1.252 -1.238 -3.636) 4.039 11.338 ( 0.149 0.113 0.521) 0.553 11.348 ( -0.109 0.100 0.293) 0.328 11.351 ( 0.221 0.014 0.151) 0.268 11.363 ( -0.242 -0.210 -0.052) 0.324 ======================= Grid point 57 (19/28) ======================= q-point: ( 0.40 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( 1.665 0.683 7.318) 7.536 0.740 ( 3.120 -0.090 1.200) 3.345 0.828 ( -1.146 0.186 2.043) 2.350 0.848 ( -1.695 3.496 5.652) 6.858 0.884 ( 0.850 0.261 3.103) 3.228 0.938 ( 0.335 -0.305 5.492) 5.511 0.956 ( 2.341 2.107 6.758) 7.456 0.985 ( -0.289 -1.849 0.985) 2.115 1.044 ( -1.242 -1.101 2.232) 2.782 1.094 ( 1.225 1.054 1.352) 2.107 1.108 ( -0.770 -0.837 0.645) 1.308 1.132 ( -0.014 0.570 2.361) 2.429 1.160 ( 0.031 0.763 0.553) 0.943 1.172 ( -1.936 -1.699 1.404) 2.934 1.196 ( 0.305 -0.117 0.232) 0.400 1.200 ( -0.608 1.821 1.995) 2.769 1.278 ( 0.585 -1.749 -0.852) 2.032 1.325 ( 0.428 -0.710 0.202) 0.853 1.340 ( 0.146 1.302 -0.116) 1.315 1.390 ( -0.336 -0.290 -1.767) 1.822 1.408 ( 1.005 -1.451 -2.743) 3.262 1.470 ( -0.444 -2.422 -0.182) 2.469 1.504 ( -0.228 0.596 -2.802) 2.873 1.569 ( -1.889 0.020 0.192) 1.899 1.575 ( -0.579 0.144 -1.690) 1.792 1.601 ( 1.499 -1.007 -3.258) 3.725 1.685 ( 0.309 0.750 -1.871) 2.040 1.718 ( 3.123 3.531 -3.277) 5.741 1.750 ( -3.703 -4.343 1.863) 6.004 1.795 ( -1.146 -0.206 5.465) 5.588 1.845 ( 2.349 2.057 1.452) 3.444 1.876 ( -1.254 1.431 2.699) 3.302 1.920 ( 0.816 0.540 3.443) 3.579 1.970 ( -1.224 0.100 4.580) 4.742 2.000 ( 0.178 -1.073 3.148) 3.330 2.044 ( 1.115 0.787 6.054) 6.206 2.077 ( 0.534 -0.104 3.423) 3.466 2.128 ( 0.597 -1.599 0.502) 1.779 2.155 ( -1.586 0.791 0.493) 1.840 2.206 ( 2.052 -0.689 3.494) 4.110 2.213 ( -1.150 -0.066 -1.367) 1.788 2.273 ( 4.830 0.897 3.969) 6.315 2.305 ( -1.663 -2.383 7.213) 7.776 2.347 ( -2.666 0.020 -0.880) 2.808 2.414 ( 0.550 3.001 2.724) 4.091 2.465 ( -0.479 1.576 1.187) 2.030 2.494 ( 0.741 3.370 -2.588) 4.313 2.527 ( 0.542 0.943 -1.646) 1.973 2.583 ( 1.678 0.127 -2.171) 2.747 2.605 ( 0.461 1.189 3.142) 3.391 2.633 ( 1.042 1.261 1.040) 1.939 2.699 ( -0.884 2.025 0.549) 2.276 2.716 ( 0.738 -0.933 1.928) 2.266 2.754 ( 0.391 -0.366 2.154) 2.219 2.786 ( -1.017 -2.803 2.399) 3.827 2.843 ( -0.466 -1.683 0.257) 1.765 2.857 ( -0.832 -2.686 0.323) 2.830 2.904 ( -1.220 -1.652 2.224) 3.027 2.926 ( -2.667 0.461 -1.936) 3.328 2.942 ( 0.278 -0.127 3.496) 3.510 2.989 ( 0.294 -1.816 2.348) 2.983 3.050 ( -0.167 0.470 -1.123) 1.229 3.068 ( -0.323 -2.324 -3.109) 3.895 3.142 ( -1.680 -1.456 -2.039) 3.016 3.174 ( 0.357 -0.007 -2.838) 2.860 3.230 ( 0.377 -0.468 -4.030) 4.075 3.302 ( 0.194 0.153 0.542) 0.596 3.316 ( -0.951 0.492 1.045) 1.496 3.385 ( -0.019 1.905 0.567) 1.987 3.422 ( 0.983 1.112 -1.819) 2.348 3.432 ( 0.349 0.210 1.052) 1.128 3.451 ( -0.475 1.046 0.098) 1.153 3.542 ( 0.397 -0.878 0.857) 1.290 3.561 ( -0.829 -0.348 1.875) 2.080 3.699 ( -0.148 0.401 2.556) 2.591 3.708 ( 0.575 -2.819 -1.894) 3.445 3.734 ( 0.853 0.804 2.679) 2.924 3.854 ( 1.126 2.808 1.292) 3.290 3.899 ( -0.884 0.045 -0.716) 1.138 3.944 ( -1.063 -2.945 2.312) 3.893 4.024 ( 1.427 -0.235 -0.130) 1.452 4.051 ( -2.298 2.841 2.894) 4.661 4.089 ( -0.548 -1.865 0.082) 1.946 4.136 ( -0.512 0.881 0.180) 1.035 4.149 ( 3.144 -0.419 3.258) 4.547 4.212 ( -0.301 -2.132 -0.901) 2.334 4.306 ( 3.070 2.036 1.117) 3.850 4.367 ( -2.298 1.859 0.436) 2.988 4.463 ( -0.080 -1.088 1.732) 2.047 4.520 ( -2.765 0.414 1.034) 2.981 4.773 ( -0.565 -2.588 -0.551) 2.705 4.783 ( 0.832 -3.416 -3.325) 4.839 4.872 ( 0.566 2.515 0.424) 2.613 4.921 ( -0.809 1.019 -0.428) 1.370 5.029 ( 4.089 0.563 1.286) 4.324 5.113 ( -3.259 -0.775 -0.103) 3.351 6.509 ( -1.811 -1.794 29.776) 29.884 6.552 ( -2.209 -0.671 32.962) 33.043 6.889 ( 4.291 -1.324 15.088) 15.742 6.985 ( -4.732 -2.581 14.219) 15.207 7.058 ( 3.858 2.490 10.751) 11.690 7.137 ( -3.284 1.903 9.260) 10.008 7.263 ( 0.228 -3.014 0.637) 3.089 7.379 ( -0.484 1.774 0.253) 1.857 7.436 ( 0.057 -0.020 0.881) 0.883 7.451 ( 0.109 -0.649 1.356) 1.508 7.488 ( -0.108 -1.214 1.540) 1.964 7.512 ( 0.688 -1.449 0.733) 1.764 7.577 ( 1.189 2.545 6.409) 6.998 7.645 ( -1.955 2.372 5.694) 6.471 7.837 ( 3.735 -1.166 4.709) 6.123 7.891 ( 1.199 0.473 -4.147) 4.343 7.947 ( -1.672 -0.447 4.830) 5.131 7.997 ( -1.038 0.755 4.307) 4.494 8.095 ( -0.826 0.055 -2.785) 2.906 8.143 ( -0.037 -0.175 -2.290) 2.297 8.190 ( 0.192 -3.182 -2.949) 4.343 8.276 ( 1.053 -0.419 -1.968) 2.271 8.296 ( 0.495 0.754 -3.721) 3.829 8.349 ( -0.740 -0.102 -3.393) 3.474 8.365 ( 1.878 1.785 -4.334) 5.049 8.453 ( -1.839 1.828 -3.070) 4.018 8.501 ( -0.515 -1.905 -1.180) 2.299 8.512 ( -0.490 -2.063 -2.879) 3.576 8.633 ( 3.147 4.758 -3.073) 6.479 8.652 ( -1.466 6.049 -2.175) 6.594 8.976 ( 3.974 -0.541 -4.193) 5.803 9.025 ( 3.062 -1.276 -2.811) 4.348 9.067 ( -1.995 -2.151 -2.952) 4.162 9.150 ( -5.499 -2.673 -1.538) 6.305 9.227 ( 0.845 0.690 0.157) 1.103 9.286 ( 1.873 1.431 -0.192) 2.365 9.341 ( -2.314 -0.662 -1.912) 3.073 9.383 ( -1.062 0.611 0.429) 1.298 9.440 ( 1.674 -0.671 -0.400) 1.847 9.488 ( -0.477 -0.162 -0.064) 0.508 9.556 ( 1.832 0.887 -3.353) 3.922 9.597 ( -1.820 1.591 -3.685) 4.408 9.687 ( 2.281 -1.664 -4.006) 4.901 9.752 ( -1.993 -0.858 -3.632) 4.231 11.342 ( 0.153 0.045 0.378) 0.411 11.346 ( 0.010 0.120 0.338) 0.358 11.355 ( 0.166 0.008 0.020) 0.167 11.357 ( -0.320 -0.149 0.040) 0.355 ======================= Grid point 58 (20/28) ======================= q-point: (-0.40 0.20 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( 0.580 -1.155 5.872) 6.012 0.753 ( -3.122 -1.024 0.485) 3.321 0.811 ( -1.252 3.758 4.944) 6.335 0.825 ( 1.353 1.185 3.165) 3.641 0.889 ( 0.426 -0.045 3.847) 3.871 0.943 ( -1.487 0.619 2.813) 3.241 0.966 ( -0.468 1.576 3.694) 4.044 0.995 ( 2.352 0.136 5.176) 5.687 1.028 ( -2.382 -1.313 3.661) 4.561 1.091 ( -0.044 -0.008 1.010) 1.011 1.105 ( -0.224 0.049 2.497) 2.508 1.135 ( 0.877 -0.116 1.381) 1.640 1.161 ( 1.029 -0.991 -0.236) 1.448 1.165 ( -0.273 0.309 0.983) 1.066 1.196 ( 0.592 0.020 0.855) 1.040 1.217 ( 1.762 0.995 -0.433) 2.069 1.284 ( -0.267 0.661 1.656) 1.803 1.325 ( -1.188 -0.660 -0.864) 1.611 1.352 ( -0.705 -0.663 1.296) 1.618 1.388 ( 0.061 -0.266 -2.490) 2.505 1.395 ( -0.842 -2.712 -0.647) 2.912 1.436 ( -1.328 -0.682 -1.307) 1.984 1.497 ( 1.439 -0.832 0.382) 1.705 1.547 ( 1.215 0.671 -3.017) 3.321 1.584 ( -0.505 1.425 -4.294) 4.553 1.632 ( 1.308 0.773 -1.744) 2.313 1.654 ( -2.307 -1.831 2.493) 3.859 1.720 ( -0.876 1.033 -3.772) 4.007 1.773 ( 1.544 -0.455 2.044) 2.601 1.807 ( 1.481 0.854 -0.404) 1.757 1.840 ( -1.356 1.651 3.972) 4.510 1.883 ( 1.267 -3.056 2.393) 4.083 1.922 ( -0.823 0.431 4.018) 4.124 1.974 ( 2.861 3.173 4.742) 6.383 2.000 ( -1.433 -0.340 3.289) 3.604 2.050 ( -0.741 0.198 5.084) 5.141 2.066 ( -1.171 -2.413 4.146) 4.938 2.129 ( -0.535 1.099 -0.894) 1.514 2.141 ( 1.445 -0.540 0.704) 1.696 2.198 ( -2.625 0.008 6.641) 7.141 2.247 ( 0.322 1.576 2.556) 3.020 2.258 ( -0.147 -3.001 1.787) 3.496 2.288 ( -1.423 0.097 0.085) 1.429 2.355 ( 1.827 -0.627 0.837) 2.105 2.428 ( 0.702 1.950 2.786) 3.472 2.444 ( -1.111 2.992 2.206) 3.880 2.508 ( -0.968 3.040 -3.618) 4.824 2.533 ( 1.995 0.132 -1.697) 2.622 2.588 ( -2.990 0.342 -0.354) 3.030 2.603 ( -0.587 1.356 -0.026) 1.477 2.647 ( -0.287 0.475 2.871) 2.925 2.672 ( -0.735 2.894 1.605) 3.390 2.707 ( -0.150 -0.390 1.596) 1.649 2.778 ( 0.923 -3.100 2.186) 3.904 2.802 ( 1.977 -1.021 1.975) 2.975 2.831 ( -0.747 -1.657 -1.327) 2.250 2.844 ( -0.156 -1.531 1.512) 2.157 2.901 ( 1.788 -1.545 2.991) 3.812 2.922 ( 1.662 -0.187 1.987) 2.598 2.957 ( 0.978 -0.032 3.420) 3.558 2.992 ( -0.567 -3.675 -3.170) 4.886 3.023 ( -0.421 0.609 -1.455) 1.633 3.054 ( 0.015 0.025 0.201) 0.203 3.137 ( 0.389 -1.115 -3.212) 3.422 3.211 ( 1.616 -0.617 -2.095) 2.716 3.228 ( -0.294 -1.215 -4.110) 4.296 3.299 ( -0.243 0.230 -0.267) 0.428 3.314 ( 0.947 0.252 1.347) 1.666 3.379 ( -0.732 1.897 -0.677) 2.143 3.416 ( -0.531 2.314 0.655) 2.463 3.446 ( 0.315 -0.381 1.536) 1.614 3.463 ( 0.734 0.544 -2.691) 2.842 3.533 ( -1.452 -0.210 1.869) 2.376 3.553 ( 0.892 -0.662 2.419) 2.662 3.681 ( -0.666 -0.795 0.924) 1.389 3.728 ( 0.469 -1.130 0.174) 1.236 3.739 ( -0.667 0.077 1.374) 1.530 3.867 ( -0.888 3.700 -0.029) 3.805 3.902 ( 1.471 -1.039 0.421) 1.849 3.923 ( 0.021 -2.501 1.744) 3.049 4.007 ( -1.642 1.647 3.797) 4.453 4.048 ( 1.136 0.510 3.115) 3.355 4.092 ( 0.446 -1.092 -2.236) 2.528 4.135 ( 0.280 1.348 -1.106) 1.766 4.175 ( -0.920 -2.631 4.026) 4.897 4.219 ( 0.695 -2.002 -0.890) 2.298 4.292 ( -3.840 3.653 0.451) 5.319 4.362 ( 1.869 1.586 0.535) 2.509 4.456 ( 0.389 -1.176 2.598) 2.879 4.530 ( 2.662 0.428 0.628) 2.768 4.763 ( -0.141 -2.549 -2.431) 3.525 4.794 ( -0.024 -3.591 -1.008) 3.730 4.883 ( 0.130 2.044 -0.194) 2.058 4.904 ( -0.303 1.670 -0.133) 1.702 5.035 ( -3.840 0.448 1.027) 4.000 5.112 ( 3.362 -0.766 0.017) 3.448 6.510 ( 1.923 -1.948 29.813) 29.939 6.551 ( 2.060 -0.481 32.925) 32.993 6.886 ( -4.233 -1.288 15.518) 16.137 6.987 ( 4.779 -2.697 13.786) 14.838 7.053 ( -3.873 2.752 10.352) 11.390 7.145 ( 3.439 1.726 9.363) 10.123 7.260 ( -0.439 -3.043 1.101) 3.265 7.380 ( 0.535 1.771 0.239) 1.866 7.436 ( 0.138 -0.391 0.676) 0.793 7.457 ( 0.367 0.264 1.778) 1.835 7.475 ( -0.853 -1.647 1.509) 2.391 7.520 ( -0.128 -1.985 0.156) 1.996 7.585 ( -1.543 2.447 4.901) 5.692 7.634 ( 1.902 2.930 7.870) 8.610 7.836 ( -3.717 -1.178 4.188) 5.723 7.890 ( -0.998 0.487 -4.444) 4.581 7.957 ( 1.708 -1.077 6.339) 6.653 7.981 ( 0.503 1.455 2.431) 2.877 8.110 ( 1.720 -0.302 -0.942) 1.984 8.139 ( -0.103 0.804 -3.236) 3.336 8.180 ( -1.155 -3.261 -3.012) 4.587 8.274 ( -1.237 -0.359 -3.087) 3.345 8.294 ( 0.241 0.010 -2.409) 2.422 8.370 ( 1.292 -0.725 -4.382) 4.626 8.394 ( -2.108 0.798 -3.919) 4.521 8.426 ( 2.245 2.344 -3.182) 4.545 8.495 ( -0.046 -0.913 -1.483) 1.742 8.506 ( 0.070 -1.389 -2.746) 3.078 8.607 ( -2.104 5.338 -1.401) 5.907 8.687 ( 1.156 4.963 -3.600) 6.239 8.963 ( -4.062 -0.687 -3.571) 5.452 9.024 ( -4.884 -1.172 -2.050) 5.425 9.060 ( 3.852 -1.840 -3.953) 5.818 9.165 ( 5.392 -3.378 -1.669) 6.578 9.228 ( -0.802 1.072 0.461) 1.416 9.290 ( -2.198 0.735 -1.489) 2.755 9.338 ( 2.536 1.019 0.575) 2.793 9.373 ( 0.302 -0.686 -1.329) 1.526 9.453 ( -1.095 -0.410 0.015) 1.169 9.480 ( 0.415 -0.103 -0.133) 0.448 9.552 ( -1.691 1.013 -3.343) 3.881 9.604 ( 1.931 1.552 -3.811) 4.546 9.684 ( -2.475 -1.748 -3.850) 4.899 9.752 ( 1.960 -0.865 -3.694) 4.270 11.341 ( -0.156 0.077 0.418) 0.453 11.349 ( 0.152 0.106 0.194) 0.268 11.351 ( -0.187 -0.041 0.176) 0.260 11.359 ( 0.180 -0.118 -0.008) 0.215 ======================= Grid point 62 (21/28) ======================= q-point: ( 0.40 0.40 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.686 ( 1.901 2.289 3.855) 4.869 0.748 ( 1.094 1.529 1.225) 2.244 0.837 ( -0.491 1.229 2.103) 2.484 0.860 ( 1.622 -2.597 2.198) 3.769 0.893 ( -1.778 -0.349 0.066) 1.813 0.942 ( 2.187 1.640 5.032) 5.726 0.972 ( -0.675 1.497 4.686) 4.966 0.998 ( -0.232 -1.641 4.145) 4.463 1.023 ( 0.963 2.203 4.369) 4.987 1.083 ( -0.881 -2.438 2.276) 3.449 1.097 ( -2.069 -2.137 0.244) 2.985 1.111 ( -0.267 0.352 0.006) 0.441 1.157 ( 0.128 0.100 1.117) 1.129 1.174 ( 0.471 0.486 1.106) 1.296 1.189 ( -0.606 -0.584 0.199) 0.865 1.227 ( -0.261 -0.490 -0.596) 0.814 1.292 ( 0.748 3.619 3.516) 5.101 1.320 ( 0.342 -0.089 0.698) 0.782 1.346 ( 0.165 -0.549 -2.315) 2.385 1.360 ( 0.228 -0.502 -0.780) 0.955 1.415 ( 1.482 0.841 -0.418) 1.755 1.429 ( -0.093 -0.954 1.801) 2.040 1.477 ( -1.836 -2.560 0.480) 3.187 1.540 ( -1.790 -1.431 -1.068) 2.528 1.588 ( -0.048 0.003 -4.821) 4.821 1.631 ( 0.035 2.287 1.414) 2.689 1.664 ( 1.013 -2.538 1.400) 3.070 1.687 ( -3.670 -1.413 1.739) 4.300 1.768 ( 2.543 1.881 -4.550) 5.541 1.821 ( -1.218 1.880 0.556) 2.308 1.836 ( 0.365 -1.682 -1.033) 2.008 1.909 ( 1.898 0.732 3.283) 3.862 1.921 ( 0.169 0.359 2.190) 2.226 1.995 ( 0.418 0.974 6.103) 6.194 2.020 ( -0.825 2.837 1.656) 3.387 2.046 ( 2.064 -2.236 2.669) 4.048 2.068 ( 1.055 0.813 10.002) 10.090 2.097 ( -2.046 -0.870 4.814) 5.303 2.165 ( 0.758 -1.146 -0.306) 1.407 2.169 ( -1.579 -0.429 0.202) 1.649 2.188 ( -2.651 -1.989 -0.536) 3.357 2.280 ( 0.089 -0.025 6.998) 6.999 2.323 ( 2.986 2.643 -0.206) 3.993 2.353 ( -0.113 -0.063 -2.060) 2.064 2.469 ( 1.808 2.356 3.526) 4.610 2.499 ( 0.961 0.676 2.441) 2.709 2.528 ( 1.317 1.036 -2.801) 3.264 2.576 ( 1.451 1.270 -4.432) 4.833 2.597 ( 1.552 1.932 0.275) 2.493 2.627 ( -0.143 0.495 4.308) 4.339 2.658 ( 0.600 1.757 1.305) 2.269 2.695 ( -0.552 -3.302 2.733) 4.321 2.716 ( -2.746 -1.533 -0.731) 3.229 2.722 ( 0.788 0.514 0.615) 1.124 2.767 ( -0.865 0.589 2.231) 2.464 2.787 ( -1.271 -2.747 -0.399) 3.053 2.812 ( -1.624 -1.291 3.344) 3.935 2.880 ( -0.586 -0.131 -0.065) 0.604 2.917 ( -0.567 -1.377 -3.888) 4.163 2.942 ( -0.690 0.333 3.091) 3.184 2.949 ( -0.403 -1.129 2.760) 3.009 3.059 ( 0.916 0.511 -1.671) 1.973 3.063 ( 1.847 0.919 -2.368) 3.140 3.140 ( 0.503 -2.382 -3.157) 3.987 3.149 ( -3.161 1.916 -2.921) 4.712 3.191 ( -1.739 -2.688 -3.422) 4.686 3.310 ( 0.121 0.068 3.319) 3.322 3.329 ( 0.555 0.475 1.768) 1.912 3.414 ( 1.253 0.906 -0.467) 1.615 3.427 ( -0.210 0.156 0.149) 0.301 3.466 ( 1.440 2.085 -3.385) 4.228 3.471 ( 0.276 0.163 0.474) 0.572 3.514 ( -1.368 -1.591 0.244) 2.112 3.552 ( -0.001 -0.347 2.816) 2.837 3.679 ( 0.763 0.220 -0.065) 0.797 3.717 ( -0.412 0.864 2.453) 2.633 3.732 ( -0.361 -0.921 1.524) 1.817 3.862 ( -1.284 -0.784 4.001) 4.275 3.882 ( -1.032 -1.548 3.131) 3.642 3.959 ( 3.026 3.115 -1.730) 4.675 4.019 ( 0.465 0.113 4.300) 4.327 4.054 ( -0.505 -1.017 -1.522) 1.899 4.086 ( -0.284 -0.251 1.156) 1.216 4.111 ( -2.181 -1.385 1.733) 3.111 4.173 ( 1.914 0.702 1.423) 2.486 4.190 ( -0.980 0.314 1.037) 1.460 4.342 ( 1.489 1.478 -0.662) 2.200 4.372 ( -1.053 -1.199 3.885) 4.200 4.477 ( 2.954 2.127 -0.069) 3.641 4.522 ( -1.248 -0.438 0.876) 1.587 4.704 ( -2.565 -2.693 -4.758) 6.038 4.747 ( -0.991 -0.884 -2.607) 2.926 4.913 ( 0.890 1.425 0.529) 1.761 4.926 ( 0.351 -0.284 0.610) 0.758 5.049 ( 0.862 1.002 1.607) 2.080 5.094 ( -0.915 -0.977 0.126) 1.345 6.478 ( -0.937 -0.933 29.367) 29.397 6.541 ( -0.330 -0.338 34.280) 34.283 6.882 ( 1.025 0.909 16.636) 16.692 6.924 ( -3.003 -2.906 16.402) 16.926 7.115 ( 3.036 2.795 7.323) 8.406 7.160 ( -0.729 -0.261 8.760) 8.794 7.211 ( -1.433 -1.636 -0.273) 2.192 7.401 ( 0.404 0.483 -0.273) 0.686 7.428 ( -0.009 -0.145 1.773) 1.779 7.442 ( -1.048 -0.739 2.298) 2.631 7.469 ( 0.239 -0.142 0.175) 0.329 7.497 ( -0.501 -0.336 -2.103) 2.188 7.636 ( 2.525 2.799 7.674) 8.550 7.670 ( 0.104 -0.212 8.391) 8.394 7.816 ( -0.571 -0.626 3.750) 3.845 7.893 ( -0.218 -0.231 0.762) 0.826 7.945 ( 0.052 0.236 1.920) 1.935 8.011 ( 1.031 0.604 3.987) 4.163 8.102 ( -1.911 0.449 -3.124) 3.690 8.108 ( -0.108 -2.029 -1.855) 2.752 8.167 ( 0.201 0.002 -3.879) 3.885 8.272 ( 0.196 0.141 -2.925) 2.934 8.284 ( -0.835 -0.940 -3.109) 3.354 8.366 ( 0.475 0.827 -2.860) 3.015 8.404 ( 0.279 0.988 -5.331) 5.429 8.462 ( 1.237 -0.393 -1.633) 2.086 8.478 ( -0.939 0.103 -0.928) 1.325 8.495 ( -0.173 -0.375 -3.331) 3.357 8.720 ( 4.936 3.612 -2.947) 6.790 8.755 ( 0.858 2.543 -2.937) 3.978 8.964 ( 1.281 0.353 -3.348) 3.602 9.008 ( -1.915 -1.294 -4.099) 4.706 9.020 ( -0.557 -1.091 -2.033) 2.374 9.088 ( -3.275 -2.823 -2.518) 5.003 9.258 ( 1.483 1.765 0.504) 2.359 9.297 ( 0.638 0.025 -1.221) 1.378 9.333 ( -2.277 -1.323 -0.444) 2.671 9.373 ( 1.059 0.138 1.449) 1.800 9.452 ( 0.230 1.118 -1.086) 1.576 9.472 ( -0.609 -1.207 -0.746) 1.544 9.583 ( 1.904 1.707 -3.645) 4.452 9.632 ( -0.374 0.458 -3.918) 3.963 9.649 ( -0.308 -0.964 -3.735) 3.869 9.729 ( -1.138 -1.108 -3.371) 3.727 11.344 ( 0.196 0.150 0.271) 0.367 11.348 ( -0.047 0.096 0.264) 0.284 11.352 ( -0.104 -0.244 0.094) 0.282 11.356 ( -0.032 0.011 0.027) 0.043 ======================= Grid point 75 (22/28) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( 0.000 0.000 6.804) 6.804 0.787 ( -0.000 0.000 6.804) 6.804 0.865 ( 0.000 0.000 6.498) 6.498 0.913 ( 0.000 0.000 4.383) 4.383 0.982 ( 0.000 0.000 -0.868) 0.868 0.982 ( 0.000 0.000 -0.868) 0.868 1.013 ( 0.000 0.000 -3.076) 3.076 1.041 ( 0.000 0.000 2.490) 2.490 1.041 ( 0.000 0.000 2.490) 2.490 1.145 ( 0.000 0.000 1.169) 1.169 1.145 ( -0.000 0.000 1.169) 1.169 1.160 ( 0.000 0.000 -0.150) 0.150 1.160 ( 0.000 0.000 -0.150) 0.150 1.174 ( 0.000 0.000 0.073) 0.073 1.217 ( -0.000 0.000 -6.290) 6.290 1.265 ( -0.000 0.000 1.972) 1.972 1.280 ( 0.000 -0.000 5.443) 5.443 1.280 ( 0.000 0.000 5.443) 5.443 1.392 ( 0.000 0.000 -4.606) 4.606 1.392 ( 0.000 0.000 -4.606) 4.606 1.429 ( -0.000 0.000 6.927) 6.927 1.452 ( 0.000 0.000 -3.540) 3.540 1.452 ( 0.000 0.000 -3.540) 3.540 1.455 ( 0.000 0.000 -1.181) 1.181 1.483 ( 0.000 0.000 2.268) 2.268 1.566 ( -0.000 0.000 -4.880) 4.880 1.634 ( -0.000 -0.000 -1.324) 1.324 1.637 ( 0.000 0.000 -2.754) 2.754 1.637 ( 0.000 0.000 -2.754) 2.754 1.831 ( 0.000 -0.000 -1.935) 1.935 1.901 ( 0.000 0.000 -0.139) 0.139 1.901 ( 0.000 0.000 -0.139) 0.139 1.946 ( -0.000 0.000 0.191) 0.191 2.004 ( 0.000 0.000 6.531) 6.531 2.090 ( -0.000 0.000 -3.069) 3.069 2.115 ( -0.000 0.000 -0.214) 0.214 2.115 ( 0.000 -0.000 -0.214) 0.214 2.170 ( 0.000 0.000 0.500) 0.500 2.191 ( 0.000 0.000 3.479) 3.479 2.191 ( 0.000 0.000 3.479) 3.479 2.277 ( -0.000 0.000 4.328) 4.328 2.283 ( -0.000 0.000 3.801) 3.801 2.389 ( 0.000 0.000 7.192) 7.192 2.440 ( 0.000 0.000 -0.187) 0.187 2.440 ( 0.000 0.000 -0.187) 0.187 2.466 ( 0.000 0.000 5.239) 5.239 2.483 ( -0.000 0.000 -0.356) 0.356 2.519 ( 0.000 -0.000 0.426) 0.426 2.519 ( 0.000 0.000 0.426) 0.426 2.552 ( -0.000 0.000 -1.465) 1.465 2.591 ( 0.000 0.000 -1.824) 1.824 2.676 ( 0.000 0.000 -1.865) 1.865 2.723 ( 0.000 0.000 0.503) 0.503 2.723 ( 0.000 0.000 0.503) 0.503 2.754 ( 0.000 0.000 -9.885) 9.885 2.838 ( 0.000 0.000 -0.515) 0.515 2.945 ( 0.000 -0.000 1.227) 1.227 2.945 ( -0.000 0.000 1.227) 1.227 2.977 ( 0.000 0.000 0.012) 0.012 2.994 ( -0.000 0.000 -0.368) 0.368 2.994 ( 0.000 0.000 -0.368) 0.368 3.118 ( 0.000 0.000 0.314) 0.314 3.162 ( 0.000 -0.000 1.362) 1.362 3.170 ( 0.000 0.000 -0.653) 0.653 3.177 ( 0.000 0.000 1.274) 1.274 3.177 ( 0.000 0.000 1.274) 1.274 3.342 ( 0.000 0.000 0.012) 0.012 3.386 ( 0.000 0.000 -0.791) 0.791 3.386 ( 0.000 0.000 -0.791) 0.791 3.428 ( 0.000 0.000 -0.749) 0.749 3.428 ( -0.000 0.000 -0.749) 0.749 3.434 ( 0.000 0.000 1.416) 1.416 3.529 ( 0.000 0.000 4.216) 4.216 3.633 ( 0.000 0.000 -6.224) 6.224 3.684 ( 0.000 0.000 1.580) 1.580 3.723 ( 0.000 -0.000 0.411) 0.411 3.723 ( 0.000 -0.000 0.411) 0.411 3.813 ( 0.000 0.000 10.164) 10.164 3.959 ( 0.000 0.000 -2.146) 2.146 3.962 ( 0.000 0.000 1.142) 1.142 4.057 ( -0.000 0.000 -2.116) 2.116 4.061 ( -0.000 -0.000 -7.169) 7.169 4.069 ( 0.000 0.000 0.780) 0.780 4.069 ( -0.000 0.000 0.780) 0.780 4.163 ( 0.000 0.000 -0.134) 0.134 4.163 ( 0.000 0.000 -0.134) 0.134 4.222 ( 0.000 0.000 2.991) 2.991 4.412 ( 0.000 0.000 1.590) 1.590 4.651 ( -0.000 0.000 0.805) 0.805 4.651 ( 0.000 -0.000 0.805) 0.805 4.737 ( 0.000 0.000 -0.098) 0.098 4.815 ( 0.000 0.000 1.539) 1.539 4.878 ( 0.000 0.000 0.157) 0.157 4.878 ( 0.000 0.000 0.157) 0.157 4.891 ( 0.000 0.000 -0.744) 0.744 5.188 ( 0.000 0.000 -0.684) 0.684 6.993 ( 0.000 0.000 5.033) 5.033 6.993 ( -0.000 0.000 5.033) 5.033 7.105 ( 0.000 0.000 8.122) 8.122 7.158 ( -0.000 0.000 13.141) 13.141 7.319 ( 0.000 0.000 -3.716) 3.716 7.332 ( -0.000 0.000 3.001) 3.001 7.332 ( 0.000 0.000 3.001) 3.001 7.375 ( 0.000 0.000 12.023) 12.023 7.465 ( 0.000 0.000 0.509) 0.509 7.473 ( 0.000 0.000 -0.685) 0.685 7.545 ( 0.000 0.000 4.504) 4.504 7.545 ( 0.000 0.000 4.504) 4.504 7.697 ( 0.000 0.000 -4.879) 4.879 7.747 ( 0.000 0.000 1.711) 1.711 7.832 ( 0.000 0.000 9.347) 9.347 7.832 ( 0.000 0.000 9.347) 9.347 8.002 ( 0.000 0.000 -1.400) 1.400 8.016 ( 0.000 0.000 -1.410) 1.410 8.081 ( 0.000 0.000 -0.654) 0.654 8.081 ( 0.000 0.000 -0.654) 0.654 8.162 ( 0.000 0.000 -3.338) 3.338 8.173 ( 0.000 0.000 -4.136) 4.136 8.173 ( -0.000 0.000 -4.136) 4.136 8.276 ( -0.000 0.000 1.739) 1.739 8.386 ( 0.000 0.000 -3.858) 3.858 8.386 ( 0.000 0.000 -3.858) 3.858 8.393 ( 0.000 0.000 -3.994) 3.994 8.574 ( 0.000 0.000 -0.898) 0.898 8.574 ( 0.000 0.000 -0.898) 0.898 8.589 ( 0.000 0.000 1.941) 1.941 8.820 ( 0.000 0.000 -0.938) 0.938 8.823 ( 0.000 0.000 -1.832) 1.832 9.160 ( 0.000 0.000 -1.872) 1.872 9.190 ( -0.000 0.000 -0.917) 0.917 9.204 ( 0.000 0.000 1.444) 1.444 9.363 ( 0.000 0.000 -0.862) 0.862 9.363 ( -0.000 -0.000 -0.862) 0.862 9.421 ( 0.000 0.000 1.361) 1.361 9.421 ( -0.000 0.000 1.361) 1.361 9.449 ( 0.000 0.000 0.563) 0.563 9.449 ( 0.000 0.000 -2.050) 2.050 9.544 ( 0.000 0.000 -3.631) 3.631 9.544 ( 0.000 0.000 -3.631) 3.631 9.755 ( 0.000 0.000 -1.893) 1.893 11.344 ( 0.000 0.000 0.268) 0.268 11.353 ( 0.000 0.000 0.130) 0.130 11.353 ( 0.000 0.000 0.130) 0.130 11.366 ( -0.000 0.000 -0.070) 0.070 ======================= Grid point 76 (23/28) ======================= q-point: ( 0.20 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( -0.879 -1.207 5.051) 5.267 0.802 ( 0.292 0.618 7.025) 7.058 0.885 ( 2.357 0.114 1.560) 2.829 0.900 ( -0.679 2.298 4.616) 5.201 0.916 ( -3.617 -1.772 1.397) 4.263 0.999 ( 1.141 -0.337 -1.197) 1.688 1.026 ( -0.516 1.160 3.787) 3.994 1.049 ( 0.523 -0.583 -1.371) 1.578 1.068 ( 2.227 0.325 0.565) 2.321 1.122 ( -0.951 -0.010 0.401) 1.032 1.131 ( -0.741 0.316 2.123) 2.270 1.136 ( -0.646 -0.660 0.523) 1.061 1.162 ( 0.342 -0.139 0.229) 0.434 1.209 ( -0.960 0.248 -0.521) 1.121 1.216 ( -1.352 -0.181 0.080) 1.366 1.258 ( -0.096 -0.259 -1.217) 1.248 1.274 ( 0.287 0.443 1.941) 2.012 1.291 ( -0.012 -0.416 1.898) 1.943 1.368 ( -1.372 -1.328 -2.534) 3.173 1.384 ( -0.784 0.336 -2.491) 2.633 1.399 ( -1.735 0.692 2.744) 3.320 1.426 ( 0.022 0.537 -1.625) 1.711 1.445 ( -0.479 0.748 -2.637) 2.783 1.468 ( 0.792 -0.968 -1.973) 2.336 1.525 ( 2.319 -0.654 -1.134) 2.663 1.556 ( 1.260 -0.221 -0.632) 1.427 1.627 ( -0.215 -0.077 -2.479) 2.489 1.674 ( 2.752 2.715 -1.429) 4.122 1.711 ( 4.044 -1.461 -0.612) 4.343 1.841 ( 1.227 0.140 -1.329) 1.814 1.897 ( -0.262 -0.101 1.430) 1.457 1.918 ( 0.778 0.541 0.297) 0.993 1.933 ( -0.260 -1.113 -1.831) 2.158 2.034 ( 0.605 -0.371 5.058) 5.107 2.073 ( -2.777 0.695 1.064) 3.054 2.091 ( -0.577 -1.033 -0.348) 1.234 2.097 ( 0.539 -0.049 -0.800) 0.966 2.138 ( -1.332 2.522 2.002) 3.485 2.187 ( -1.293 -2.989 0.506) 3.296 2.235 ( 2.536 1.352 3.238) 4.329 2.285 ( 1.110 -0.327 3.681) 3.858 2.295 ( 0.477 -0.068 -0.626) 0.790 2.360 ( -1.765 -0.339 4.557) 4.899 2.406 ( -2.247 1.857 1.885) 3.472 2.432 ( -0.862 -0.648 0.982) 1.458 2.454 ( -1.635 1.239 -0.093) 2.054 2.464 ( -0.760 -1.166 3.138) 3.433 2.529 ( 0.769 -0.770 -0.529) 1.211 2.544 ( -0.197 0.552 -1.829) 1.920 2.584 ( 4.170 0.119 1.833) 4.556 2.614 ( 2.549 -0.292 1.364) 2.905 2.664 ( -1.062 0.461 -2.065) 2.367 2.714 ( 1.257 1.049 -2.055) 2.628 2.749 ( 1.974 -2.374 0.840) 3.200 2.811 ( 2.201 0.556 -4.762) 5.276 2.865 ( 2.269 0.663 -0.346) 2.389 2.914 ( -2.302 0.356 2.699) 3.565 2.948 ( 0.163 -0.846 1.091) 1.390 2.969 ( -0.792 0.049 -0.426) 0.901 2.994 ( -0.119 0.226 0.449) 0.517 2.995 ( 0.486 -0.452 -2.309) 2.402 3.090 ( -2.975 -0.052 0.492) 3.016 3.134 ( -1.669 0.456 1.049) 2.023 3.142 ( -1.947 0.705 1.773) 2.726 3.157 ( -2.002 1.165 -0.630) 2.400 3.174 ( -1.109 -2.074 -1.782) 2.951 3.330 ( -2.587 -1.827 -0.289) 3.180 3.340 ( -1.054 1.118 0.037) 1.537 3.391 ( -0.058 1.323 0.327) 1.364 3.405 ( -1.254 -0.284 -0.216) 1.304 3.425 ( 0.548 0.584 -0.434) 0.911 3.469 ( 1.216 -1.209 1.017) 1.994 3.549 ( 1.688 0.317 3.421) 3.828 3.646 ( 0.598 0.064 -4.486) 4.526 3.669 ( -1.172 0.161 2.679) 2.929 3.712 ( -0.626 0.096 -1.159) 1.321 3.735 ( 1.094 -0.340 -0.018) 1.146 3.828 ( 0.465 0.141 7.583) 7.599 3.943 ( -0.635 -0.047 -1.929) 2.031 3.986 ( 1.758 -0.122 1.111) 2.083 4.002 ( -2.665 0.427 -1.232) 2.967 4.043 ( -0.542 -0.469 -3.377) 3.452 4.078 ( 0.133 -0.236 -0.094) 0.286 4.104 ( 0.454 0.070 -0.706) 0.843 4.172 ( 1.959 0.389 -0.551) 2.072 4.224 ( 3.980 -0.627 1.390) 4.262 4.240 ( 2.552 0.616 2.089) 3.355 4.388 ( -2.204 0.029 0.975) 2.410 4.610 ( -3.639 -0.086 0.824) 3.732 4.626 ( -4.166 0.155 4.066) 5.824 4.714 ( 0.747 -0.214 -4.038) 4.112 4.831 ( 1.358 -0.068 1.501) 2.025 4.858 ( -1.672 -1.697 -0.864) 2.534 4.880 ( -0.042 2.186 -0.007) 2.187 4.954 ( 4.589 -0.367 0.597) 4.642 5.172 ( -1.650 -0.009 -0.382) 1.694 6.990 ( -0.203 -0.519 8.233) 8.252 7.012 ( 1.574 0.667 5.296) 5.565 7.105 ( -0.969 0.475 8.071) 8.143 7.120 ( -1.858 -0.692 10.467) 10.653 7.278 ( -1.945 0.051 0.880) 2.135 7.317 ( -1.525 0.005 6.251) 6.434 7.367 ( 0.822 -1.772 2.825) 3.435 7.369 ( -0.132 1.966 5.830) 6.154 7.454 ( -1.011 0.169 0.412) 1.105 7.456 ( -1.015 -0.357 0.068) 1.078 7.565 ( 1.631 -1.245 3.339) 3.918 7.587 ( 3.464 1.269 5.771) 6.850 7.697 ( -1.683 0.833 0.486) 1.940 7.716 ( -0.059 -0.226 -2.638) 2.648 7.802 ( -2.515 -2.553 8.029) 8.793 7.844 ( -0.285 2.113 1.747) 2.756 8.008 ( 0.264 -0.557 0.466) 0.773 8.038 ( 2.726 0.565 0.551) 2.838 8.085 ( 0.050 0.214 -0.145) 0.263 8.103 ( 1.442 -0.167 -1.604) 2.163 8.168 ( 0.952 0.058 -1.168) 1.508 8.191 ( 1.626 -0.378 -3.953) 4.291 8.202 ( 2.287 0.197 -2.946) 3.734 8.263 ( -0.746 -0.241 0.656) 1.022 8.360 ( -1.676 0.467 -4.400) 4.731 8.370 ( -1.550 -1.463 -3.531) 4.124 8.427 ( 2.219 1.336 -2.872) 3.867 8.546 ( -1.957 0.412 -1.005) 2.238 8.559 ( -1.334 -0.696 -0.400) 1.557 8.579 ( -0.991 0.023 0.876) 1.323 8.842 ( 2.030 0.049 -2.028) 2.870 8.885 ( 5.608 0.048 -1.024) 5.701 9.112 ( -4.187 0.219 -1.930) 4.616 9.204 ( 1.321 -0.392 -0.822) 1.605 9.215 ( 1.074 -0.048 1.245) 1.644 9.298 ( -5.111 0.179 -0.842) 5.183 9.353 ( -0.937 -0.346 -0.866) 1.322 9.402 ( -1.738 0.778 1.040) 2.170 9.439 ( 1.320 -0.789 0.334) 1.573 9.462 ( 1.160 0.261 -0.693) 1.376 9.477 ( 1.528 0.149 -0.034) 1.536 9.537 ( -0.629 -0.037 -3.242) 3.303 9.570 ( 2.472 -0.036 -3.304) 4.126 9.739 ( -1.511 0.009 -2.003) 2.509 11.346 ( 0.101 0.007 0.261) 0.280 11.352 ( -0.041 -0.069 0.131) 0.153 11.353 ( 0.058 0.069 0.089) 0.126 11.364 ( -0.207 -0.007 -0.049) 0.213 ======================= Grid point 77 (24/28) ======================= q-point: ( 0.40 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( 0.143 -0.516 1.566) 1.655 0.795 ( -2.013 -0.085 -0.991) 2.245 0.842 ( -0.031 -2.024 5.576) 5.931 0.878 ( -2.040 3.435 5.295) 6.633 0.980 ( 4.404 -0.655 3.623) 5.740 1.011 ( 0.310 -2.592 0.144) 2.614 1.033 ( 0.604 3.248 -2.942) 4.424 1.056 ( 1.326 1.758 4.687) 5.178 1.079 ( -2.663 -0.757 4.288) 5.104 1.101 ( -1.755 -0.712 0.178) 1.902 1.118 ( 0.536 -0.428 -1.476) 1.627 1.136 ( -0.970 -0.241 -0.273) 1.036 1.157 ( 0.355 -0.827 -0.124) 0.909 1.172 ( -0.368 0.489 -0.269) 0.668 1.202 ( 0.226 0.174 0.920) 0.963 1.225 ( -1.965 0.348 0.505) 2.059 1.285 ( 0.301 -0.565 0.223) 0.678 1.299 ( -0.438 -0.625 -2.004) 2.144 1.350 ( 0.130 -1.447 -0.773) 1.645 1.363 ( -1.182 2.683 0.356) 2.953 1.387 ( 1.262 -2.530 -1.900) 3.407 1.423 ( -1.637 1.155 -2.740) 3.394 1.464 ( 1.801 2.066 -1.101) 2.954 1.479 ( 0.189 -1.491 -2.087) 2.572 1.564 ( 1.468 -0.342 -1.998) 2.503 1.581 ( -0.007 0.517 0.965) 1.095 1.652 ( 2.970 -0.408 -0.830) 3.110 1.704 ( -1.008 -0.986 0.348) 1.453 1.772 ( 3.280 3.550 -0.535) 4.863 1.846 ( -3.507 -2.001 0.534) 4.073 1.893 ( 2.537 1.507 2.440) 3.829 1.928 ( 0.079 -1.415 3.239) 3.536 1.972 ( 1.513 -1.731 0.405) 2.334 2.001 ( -0.152 0.009 -1.220) 1.230 2.015 ( -1.035 0.220 -1.165) 1.574 2.101 ( -1.894 -0.212 1.575) 2.473 2.112 ( -2.406 0.193 -0.654) 2.501 2.118 ( -0.728 1.307 2.068) 2.552 2.174 ( 4.260 0.554 2.169) 4.813 2.244 ( -2.377 -1.028 3.620) 4.451 2.303 ( 1.281 -0.940 3.836) 4.152 2.325 ( 2.583 -0.931 -2.340) 3.608 2.344 ( -2.491 0.887 1.045) 2.843 2.378 ( 1.263 1.474 -1.338) 2.357 2.389 ( -1.779 1.290 -3.553) 4.178 2.432 ( -1.733 -2.027 1.114) 2.890 2.476 ( 2.304 1.750 4.580) 5.417 2.523 ( -1.620 -1.275 -0.736) 2.189 2.556 ( 1.532 0.151 -1.999) 2.524 2.605 ( -2.925 1.266 -1.405) 3.483 2.671 ( 2.994 -0.158 2.167) 3.699 2.687 ( 2.552 -0.709 4.911) 5.580 2.755 ( 2.020 -0.802 -0.641) 2.266 2.770 ( -0.063 -0.342 0.185) 0.394 2.832 ( 0.848 1.077 -0.762) 1.568 2.862 ( -2.204 0.128 2.392) 3.255 2.916 ( 1.624 0.480 1.749) 2.435 2.943 ( -0.884 -0.976 1.833) 2.257 2.953 ( 0.155 -0.132 -0.150) 0.253 2.984 ( -1.288 0.393 1.405) 1.946 3.022 ( 1.302 -1.501 -3.270) 3.826 3.034 ( -1.179 0.681 1.132) 1.771 3.102 ( -1.366 -0.167 -1.876) 2.326 3.107 ( -2.033 0.519 -3.230) 3.852 3.115 ( -0.070 2.833 0.183) 2.839 3.142 ( -1.964 -2.706 -2.160) 3.981 3.297 ( -0.085 -1.644 -0.705) 1.791 3.316 ( -1.462 1.307 0.323) 1.988 3.388 ( 0.056 0.825 1.362) 1.593 3.392 ( -0.293 -0.040 1.232) 1.267 3.449 ( 1.489 0.526 -0.104) 1.583 3.473 ( -0.655 -1.133 0.867) 1.569 3.586 ( 1.792 0.308 3.091) 3.586 3.622 ( -1.917 -0.008 2.779) 3.376 3.676 ( 1.074 0.383 -3.101) 3.304 3.697 ( -0.947 -0.331 -2.708) 2.888 3.765 ( 1.896 -0.256 -0.019) 1.913 3.807 ( -2.087 0.309 1.880) 2.826 3.948 ( 0.648 -0.489 1.159) 1.415 3.964 ( -0.961 0.350 -0.167) 1.036 4.024 ( 1.354 0.400 -0.699) 1.575 4.046 ( 0.524 0.136 -0.323) 0.630 4.065 ( -0.638 -0.957 -1.737) 2.083 4.088 ( -1.344 0.220 0.328) 1.401 4.237 ( 3.632 0.269 0.571) 3.686 4.286 ( 0.959 -1.318 3.665) 4.011 4.314 ( 3.129 1.520 2.542) 4.308 4.348 ( -0.366 0.149 -1.113) 1.180 4.523 ( -4.078 -0.931 2.323) 4.784 4.529 ( -3.879 0.593 0.436) 3.948 4.758 ( 2.788 0.154 -2.863) 3.999 4.813 ( -2.580 -0.987 -1.713) 3.250 4.858 ( 1.123 -0.230 0.942) 1.484 4.875 ( -0.528 1.113 0.381) 1.289 5.046 ( 4.379 -0.084 0.633) 4.425 5.123 ( -3.199 -0.022 0.207) 3.206 6.992 ( 0.589 -0.839 13.061) 13.101 7.016 ( -1.552 1.194 13.150) 13.295 7.091 ( 1.473 0.049 4.073) 4.331 7.115 ( -0.385 -0.512 1.119) 1.289 7.253 ( -0.256 -0.011 5.660) 5.666 7.275 ( -2.229 0.200 9.078) 9.350 7.364 ( -0.022 0.212 3.048) 3.055 7.369 ( -0.442 -0.227 2.248) 2.302 7.440 ( -0.108 0.076 -0.082) 0.156 7.444 ( -0.384 -0.149 0.523) 0.666 7.601 ( 1.912 -1.754 2.384) 3.524 7.637 ( -0.948 1.758 5.031) 5.413 7.675 ( 2.418 2.416 3.969) 5.238 7.734 ( -1.469 -3.031 3.609) 4.936 7.757 ( 0.682 -1.338 -2.082) 2.567 7.807 ( -2.818 2.109 -4.229) 5.502 8.035 ( 2.051 -0.480 1.569) 2.626 8.072 ( -1.398 0.320 0.738) 1.614 8.091 ( 2.206 0.514 1.647) 2.800 8.117 ( -0.251 -0.157 -0.230) 0.375 8.193 ( 1.174 0.147 -0.173) 1.196 8.210 ( -0.397 -0.155 -0.978) 1.066 8.253 ( 3.064 0.691 -2.547) 4.044 8.279 ( 2.436 -1.383 -2.282) 3.613 8.315 ( -2.811 -0.922 -3.470) 4.560 8.330 ( -2.332 0.394 -3.110) 3.908 8.473 ( 2.160 2.448 -2.409) 4.057 8.512 ( -1.685 -1.805 -1.611) 2.949 8.535 ( -0.287 0.848 -0.055) 0.897 8.553 ( -1.490 -0.668 -0.288) 1.658 8.904 ( 4.085 0.091 -2.443) 4.761 8.985 ( -0.906 -0.233 -2.406) 2.582 9.046 ( 2.786 0.792 -0.832) 3.014 9.170 ( -6.487 -0.825 -0.571) 6.564 9.237 ( 1.604 -1.402 -0.540) 2.198 9.248 ( 0.820 1.747 0.428) 1.977 9.334 ( -0.388 -1.419 -0.568) 1.577 9.358 ( -2.323 1.495 0.469) 2.802 9.463 ( 1.084 -0.798 -0.969) 1.659 9.478 ( -0.098 0.666 -0.089) 0.679 9.502 ( 1.191 -0.080 -0.585) 1.329 9.522 ( -0.806 0.065 -1.705) 1.887 9.631 ( 3.382 -0.097 -2.750) 4.360 9.695 ( -2.815 0.052 -2.303) 3.638 11.348 ( 0.149 0.041 0.213) 0.263 11.351 ( -0.108 -0.078 0.149) 0.200 11.355 ( 0.143 0.080 0.029) 0.167 11.359 ( -0.237 -0.042 -0.008) 0.241 ======================= Grid point 81 (25/28) ======================= q-point: ( 0.20 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( -0.642 0.334 7.149) 7.186 0.813 ( -3.117 0.027 6.076) 6.829 0.855 ( 4.590 -0.738 3.405) 5.762 0.887 ( -2.271 -2.076 -2.317) 3.851 0.935 ( -2.184 -0.523 -3.754) 4.374 0.982 ( 2.231 0.542 5.010) 5.511 1.028 ( -0.188 -0.055 1.742) 1.753 1.063 ( 0.306 1.316 4.128) 4.343 1.069 ( 1.142 -0.794 -1.767) 2.249 1.122 ( 0.309 1.789 2.134) 2.802 1.128 ( -0.285 -0.676 2.447) 2.554 1.146 ( 0.142 -0.022 -1.694) 1.700 1.162 ( 0.052 0.576 -0.436) 0.724 1.211 ( -0.687 -1.792 0.801) 2.080 1.224 ( -2.453 -1.347 -0.475) 2.838 1.242 ( 0.401 -2.210 0.080) 2.247 1.266 ( 0.043 3.381 -0.790) 3.472 1.304 ( -0.773 0.342 1.329) 1.575 1.342 ( -0.819 -0.095 -0.594) 1.016 1.359 ( -2.795 -1.926 -0.892) 3.509 1.375 ( 0.690 -1.393 -0.679) 1.696 1.422 ( 0.960 -0.488 -2.010) 2.280 1.468 ( 0.501 0.897 -1.206) 1.584 1.494 ( 1.629 2.152 -1.839) 3.266 1.551 ( 1.001 1.948 -1.168) 2.482 1.569 ( 0.517 0.632 0.346) 0.886 1.625 ( 0.652 0.546 -2.521) 2.660 1.643 ( 1.399 -0.355 -1.130) 1.833 1.781 ( 2.977 2.046 -0.993) 3.747 1.857 ( 1.630 1.600 1.105) 2.537 1.892 ( -0.401 -0.799 0.384) 0.973 1.917 ( 0.488 0.848 0.997) 1.397 1.929 ( -1.263 0.635 -1.124) 1.806 2.007 ( -3.774 -2.618 0.072) 4.594 2.057 ( -0.831 -0.978 2.305) 2.638 2.097 ( -0.755 -0.397 0.137) 0.864 2.102 ( 1.464 0.274 1.858) 2.381 2.129 ( 1.452 -0.313 -0.407) 1.540 2.193 ( -1.406 1.423 2.968) 3.579 2.257 ( 2.329 -0.985 0.805) 2.654 2.282 ( -1.036 1.288 3.017) 3.440 2.292 ( -0.386 0.823 1.208) 1.512 2.353 ( -1.599 -1.321 -0.319) 2.098 2.380 ( 1.629 -1.300 3.972) 4.486 2.422 ( -0.792 -0.854 1.492) 1.893 2.471 ( 0.925 -0.746 -1.750) 2.115 2.487 ( 0.591 1.588 3.255) 3.670 2.511 ( -0.697 0.340 -0.579) 0.968 2.553 ( 0.500 0.360 -0.284) 0.678 2.621 ( 3.383 2.044 2.534) 4.695 2.631 ( 0.631 2.027 1.519) 2.610 2.674 ( 0.869 0.024 -1.242) 1.516 2.703 ( 0.811 0.133 -2.032) 2.192 2.747 ( -1.148 1.793 -1.963) 2.896 2.828 ( 0.723 -0.115 -1.271) 1.466 2.888 ( 2.215 0.961 -0.435) 2.453 2.906 ( -0.226 -1.366 2.783) 3.108 2.921 ( -2.735 -0.951 1.960) 3.497 2.968 ( -1.288 -0.993 -0.664) 1.757 2.981 ( 0.569 0.546 0.489) 0.928 3.007 ( -0.442 0.764 -1.736) 1.947 3.062 ( -2.599 -2.861 -0.445) 3.891 3.073 ( -3.324 -3.682 0.479) 4.984 3.131 ( -1.156 -1.836 -0.301) 2.190 3.133 ( -0.449 -1.674 -0.657) 1.854 3.191 ( -1.321 0.427 -1.680) 2.179 3.308 ( -1.934 -0.256 0.874) 2.138 3.351 ( 0.465 -0.488 0.010) 0.674 3.384 ( -1.132 -0.178 -0.761) 1.375 3.392 ( 1.947 -0.918 0.194) 2.161 3.443 ( 1.173 0.598 -0.012) 1.317 3.473 ( -1.027 1.223 1.455) 2.160 3.563 ( 1.387 0.809 3.144) 3.530 3.645 ( -0.181 0.041 -3.560) 3.565 3.655 ( -0.580 -1.346 3.591) 3.878 3.720 ( 0.479 0.201 -2.653) 2.704 3.735 ( 0.081 0.909 0.690) 1.144 3.839 ( 0.487 0.161 4.017) 4.050 3.934 ( -0.472 -0.196 0.037) 0.512 3.964 ( -2.224 -2.385 -0.738) 3.343 4.017 ( 1.994 1.296 -0.341) 2.402 4.042 ( 0.335 1.277 -1.131) 1.738 4.096 ( 0.600 1.474 -0.262) 1.613 4.144 ( 2.552 0.824 -0.785) 2.794 4.158 ( -0.330 0.617 0.030) 0.700 4.237 ( 0.694 1.313 3.540) 3.839 4.267 ( 3.459 2.380 0.384) 4.216 4.366 ( -1.791 -1.936 0.078) 2.638 4.586 ( -3.334 -2.788 4.411) 6.192 4.614 ( -1.218 -1.930 1.370) 2.662 4.687 ( -1.336 -0.720 -4.462) 4.713 4.799 ( -2.910 -2.475 -0.960) 3.939 4.856 ( 1.480 1.693 0.423) 2.288 4.920 ( 1.278 -0.153 0.101) 1.291 4.979 ( 2.791 3.443 0.761) 4.497 5.158 ( -1.373 -1.346 -0.150) 1.929 6.979 ( -1.131 -0.595 10.789) 10.864 7.033 ( 2.366 1.220 5.629) 6.227 7.091 ( -1.294 -1.505 10.206) 10.398 7.117 ( -0.308 0.697 6.371) 6.416 7.261 ( -1.328 -1.438 3.493) 4.004 7.317 ( -0.325 -1.443 4.439) 4.679 7.320 ( -1.852 -0.884 6.821) 7.123 7.403 ( 0.666 0.383 1.646) 1.817 7.446 ( -0.316 -0.379 0.106) 0.505 7.454 ( -0.490 -0.089 0.484) 0.695 7.554 ( -0.895 0.428 3.925) 4.048 7.616 ( 1.652 0.274 6.560) 6.770 7.671 ( -0.275 -1.956 2.531) 3.211 7.722 ( 0.819 1.865 -4.468) 4.910 7.792 ( -2.704 0.167 -0.617) 2.778 7.856 ( 1.472 -1.088 5.232) 5.543 8.012 ( -0.073 1.094 0.161) 1.108 8.045 ( 1.505 0.373 1.719) 2.315 8.093 ( 0.623 0.081 -0.483) 0.792 8.105 ( 0.092 0.400 -1.432) 1.490 8.179 ( 0.972 0.877 1.329) 1.865 8.203 ( 0.829 1.331 -2.092) 2.615 8.220 ( 1.891 1.295 -4.405) 4.965 8.255 ( -1.060 0.018 -0.431) 1.145 8.325 ( -1.737 -1.209 -3.982) 4.510 8.396 ( -1.520 1.226 -3.367) 3.892 8.432 ( 3.316 -0.933 -2.466) 4.236 8.502 ( -1.723 -1.585 -0.906) 2.511 8.576 ( 0.051 0.498 1.250) 1.347 8.616 ( 1.762 2.017 -1.776) 3.214 8.856 ( 1.564 1.419 -1.790) 2.769 8.908 ( 2.609 2.455 -1.322) 3.819 9.076 ( -3.105 -3.524 -1.976) 5.095 9.213 ( 0.419 1.168 0.141) 1.249 9.219 ( -0.839 -0.059 0.041) 0.842 9.260 ( -1.880 -2.843 -0.650) 3.470 9.347 ( -1.144 -0.145 -0.963) 1.502 9.408 ( 1.176 -2.270 0.532) 2.611 9.434 ( -1.274 1.912 1.185) 2.585 9.473 ( 1.266 0.650 -1.283) 1.916 9.483 ( 0.526 0.305 -0.226) 0.648 9.552 ( 0.390 0.253 -3.094) 3.129 9.569 ( 0.942 1.211 -2.765) 3.162 9.725 ( -1.421 -1.453 -2.139) 2.951 11.346 ( 0.090 0.066 0.266) 0.288 11.352 ( -0.074 0.020 0.092) 0.120 11.354 ( 0.090 -0.007 0.078) 0.119 11.362 ( -0.188 -0.162 -0.034) 0.250 ======================= Grid point 82 (26/28) ======================= q-point: ( 0.40 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.766 ( -0.131 0.732 2.296) 2.413 0.788 ( 0.302 -1.571 7.209) 7.384 0.816 ( -2.793 0.944 -1.422) 3.273 0.919 ( 0.194 -4.035 -2.511) 4.757 0.945 ( 0.711 0.217 3.276) 3.359 0.983 ( 1.354 1.510 1.835) 2.735 1.041 ( -0.006 -1.164 2.441) 2.704 1.077 ( -0.764 0.192 4.199) 4.272 1.091 ( 0.286 -0.843 -0.939) 1.294 1.099 ( -0.324 0.774 3.606) 3.703 1.113 ( -1.055 0.308 0.329) 1.148 1.151 ( -0.082 0.118 -1.986) 1.992 1.160 ( -0.342 1.654 -1.449) 2.225 1.172 ( 0.058 -0.269 0.489) 0.561 1.209 ( -0.259 0.286 0.683) 0.785 1.221 ( -1.554 -0.366 0.385) 1.642 1.276 ( 0.797 1.223 -0.414) 1.517 1.297 ( -1.480 -1.631 -1.560) 2.698 1.317 ( 1.421 -2.462 -1.512) 3.220 1.349 ( 0.062 0.945 -0.583) 1.112 1.407 ( 1.523 0.566 2.014) 2.587 1.444 ( 0.994 -0.138 -1.793) 2.055 1.464 ( -0.843 2.597 -0.908) 2.877 1.512 ( -0.102 2.787 -4.226) 5.063 1.565 ( 0.308 -0.459 0.531) 0.766 1.580 ( 0.320 -0.596 0.106) 0.685 1.663 ( 2.951 1.439 -1.218) 3.502 1.679 ( 1.221 -0.818 0.331) 1.507 1.801 ( -2.892 -1.092 2.045) 3.707 1.837 ( -0.296 1.164 -1.264) 1.744 1.888 ( -0.747 -2.345 3.613) 4.372 1.930 ( 0.178 -0.035 2.355) 2.362 1.947 ( 2.398 1.100 -0.074) 2.639 1.976 ( 1.898 -1.267 -1.888) 2.962 2.023 ( -1.006 0.105 -1.729) 2.003 2.076 ( -2.688 -2.590 -0.568) 3.776 2.106 ( -0.069 0.759 -0.567) 0.950 2.162 ( -0.607 1.324 3.450) 3.745 2.197 ( 2.413 0.966 3.920) 4.704 2.244 ( -1.615 0.525 4.060) 4.401 2.276 ( 0.092 -2.317 -2.605) 3.488 2.284 ( 0.025 0.725 2.319) 2.430 2.364 ( 1.394 -0.195 0.807) 1.622 2.394 ( -1.694 -0.436 0.885) 1.961 2.432 ( 3.276 2.072 -1.554) 4.176 2.456 ( -2.464 3.094 -2.766) 4.826 2.484 ( -0.164 0.781 -0.309) 0.856 2.516 ( 0.338 1.016 3.496) 3.656 2.565 ( 0.406 0.144 -0.536) 0.688 2.635 ( -2.946 1.098 -0.529) 3.188 2.660 ( 2.395 0.187 3.701) 4.413 2.703 ( 3.141 0.635 1.781) 3.667 2.739 ( 0.421 0.260 -1.955) 2.017 2.759 ( 2.878 -0.690 -0.745) 3.052 2.831 ( 0.331 -1.390 1.256) 1.902 2.841 ( -4.314 -2.678 2.665) 5.734 2.910 ( -0.435 -2.203 1.814) 2.887 2.922 ( 1.494 -0.198 2.877) 3.248 2.951 ( -2.834 -0.616 0.296) 2.916 2.969 ( 0.270 -2.151 -3.217) 3.879 2.991 ( 0.065 0.005 0.416) 0.421 3.032 ( -0.095 -2.383 -2.890) 3.747 3.037 ( 0.071 -0.741 0.776) 1.075 3.082 ( -3.273 -1.182 -1.362) 3.737 3.138 ( -0.495 -0.749 -1.433) 1.691 3.157 ( -0.451 -0.706 -2.457) 2.596 3.292 ( 0.541 1.764 -0.451) 1.899 3.344 ( -1.306 1.508 0.327) 2.022 3.378 ( 0.199 -0.183 0.295) 0.400 3.430 ( 1.156 1.089 1.045) 1.901 3.445 ( -1.167 -0.698 0.400) 1.418 3.465 ( 0.997 0.681 0.648) 1.370 3.590 ( 1.348 0.121 3.517) 3.768 3.620 ( -1.666 -0.378 2.981) 3.435 3.663 ( 0.249 -0.628 -1.631) 1.766 3.715 ( -0.293 1.580 -2.697) 3.139 3.760 ( 1.805 -0.185 0.228) 1.829 3.825 ( -1.634 0.626 -1.144) 2.091 3.924 ( -0.414 -1.306 1.433) 1.983 3.938 ( -0.420 -1.902 -0.387) 1.986 4.038 ( 1.084 0.471 -0.975) 1.533 4.067 ( -0.156 1.835 1.664) 2.483 4.101 ( 1.199 4.140 -0.376) 4.327 4.135 ( -1.208 3.457 0.043) 3.663 4.214 ( 3.577 -2.111 1.079) 4.291 4.252 ( -0.475 -2.131 4.538) 5.036 4.331 ( 0.924 -0.343 1.150) 1.515 4.357 ( 2.104 1.415 -1.655) 3.028 4.505 ( -3.234 -0.629 1.999) 3.853 4.548 ( -3.717 0.988 1.429) 4.103 4.704 ( 2.056 -4.415 -3.095) 5.771 4.750 ( -2.090 -3.893 -1.611) 4.703 4.884 ( 1.180 2.092 0.511) 2.455 4.919 ( -0.886 1.703 0.037) 1.920 5.052 ( 3.757 0.711 0.719) 3.891 5.117 ( -2.661 -0.538 0.257) 2.727 6.961 ( -0.442 -1.499 14.683) 14.766 7.056 ( -1.063 1.922 12.391) 12.584 7.094 ( 2.577 0.344 4.840) 5.495 7.114 ( -0.383 0.397 0.707) 0.897 7.235 ( -0.992 -1.519 9.480) 9.652 7.279 ( -1.634 0.077 5.023) 5.282 7.319 ( 0.120 -2.588 4.729) 5.392 7.392 ( -0.773 0.829 0.953) 1.480 7.444 ( -0.287 0.322 -0.249) 0.498 7.454 ( 0.487 0.746 0.516) 1.029 7.549 ( 0.490 -2.720 4.216) 5.042 7.601 ( -1.584 -4.237 4.600) 6.451 7.723 ( 2.368 1.649 -3.737) 4.721 7.732 ( -0.049 2.249 4.177) 4.744 7.757 ( 0.774 1.416 -3.132) 3.524 7.842 ( -2.558 0.790 0.222) 2.686 8.028 ( 1.575 -0.028 1.185) 1.971 8.073 ( 0.160 -0.527 2.209) 2.276 8.084 ( -0.517 -0.642 1.745) 1.930 8.113 ( 0.134 -0.521 -2.139) 2.206 8.197 ( 0.639 0.480 4.927) 4.991 8.219 ( -0.041 0.424 -2.958) 2.989 8.234 ( 0.134 -1.576 -3.062) 3.446 8.276 ( 2.756 0.320 -2.543) 3.764 8.297 ( -0.528 0.959 -2.278) 2.527 8.369 ( -1.270 1.856 -4.825) 5.323 8.472 ( -0.943 -1.093 -0.974) 1.741 8.482 ( 0.597 -1.254 -0.950) 1.682 8.589 ( 1.594 4.303 -0.900) 4.676 8.618 ( -1.157 5.048 -1.240) 5.325 8.906 ( 3.324 0.109 -2.334) 4.063 8.965 ( -0.676 -1.495 -2.320) 2.841 9.030 ( 2.272 -2.169 -0.921) 3.273 9.125 ( -6.215 -3.328 -0.773) 7.092 9.232 ( 0.996 1.034 0.206) 1.451 9.285 ( 2.750 1.056 0.190) 2.952 9.312 ( -2.201 -0.057 -0.942) 2.395 9.395 ( -2.350 1.596 0.531) 2.890 9.438 ( 1.583 -1.636 -0.031) 2.276 9.486 ( -0.336 -0.364 -0.548) 0.739 9.503 ( 1.558 0.771 -1.216) 2.121 9.536 ( -1.234 1.332 -1.749) 2.521 9.618 ( 2.918 -1.143 -2.394) 3.943 9.685 ( -2.431 -1.101 -2.576) 3.709 11.349 ( 0.085 0.012 0.259) 0.273 11.351 ( 0.002 0.053 0.081) 0.097 11.356 ( 0.103 -0.026 0.013) 0.107 11.357 ( -0.240 -0.111 -0.001) 0.265 ======================= Grid point 83 (27/28) ======================= q-point: (-0.40 0.20 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( 0.517 0.039 1.751) 1.826 0.800 ( 0.890 -2.518 7.096) 7.582 0.822 ( 2.684 2.137 -1.316) 3.674 0.894 ( -3.009 1.379 3.002) 4.469 0.924 ( 0.260 -4.794 -3.385) 5.874 1.017 ( -2.208 1.349 3.472) 4.331 1.029 ( -0.964 0.126 2.712) 2.880 1.049 ( 2.163 0.313 2.211) 3.109 1.092 ( -0.270 -0.582 1.112) 1.283 1.102 ( 0.527 0.230 1.028) 1.178 1.137 ( 1.903 0.170 0.137) 1.916 1.144 ( 0.030 -0.183 -2.391) 2.398 1.159 ( -1.263 0.129 1.660) 2.089 1.176 ( 0.934 1.154 0.114) 1.489 1.207 ( 0.454 0.102 0.715) 0.853 1.215 ( 0.787 -0.332 -0.244) 0.888 1.289 ( 1.010 -0.666 -0.305) 1.247 1.309 ( 1.452 0.051 -0.127) 1.458 1.332 ( -0.295 -1.573 -1.764) 2.382 1.342 ( -0.642 -1.207 -2.341) 2.711 1.402 ( -2.817 1.088 1.368) 3.316 1.431 ( -0.752 1.535 0.124) 1.714 1.466 ( 0.589 1.755 -1.705) 2.517 1.512 ( 0.406 2.308 -1.875) 3.001 1.563 ( -0.065 -0.956 1.175) 1.516 1.577 ( -0.702 0.321 -1.394) 1.594 1.669 ( -1.917 0.890 -1.140) 2.402 1.678 ( -2.893 -1.345 0.231) 3.199 1.769 ( 1.700 1.886 -0.870) 2.684 1.854 ( 1.232 -1.257 2.126) 2.760 1.896 ( 0.127 1.538 0.874) 1.774 1.930 ( 0.621 -2.836 3.646) 4.660 1.955 ( -1.447 -1.476 -0.521) 2.132 1.994 ( -1.964 -0.355 -0.967) 2.218 2.021 ( 1.294 0.425 -1.970) 2.395 2.057 ( 1.869 -2.356 -0.906) 3.141 2.129 ( -1.190 0.945 1.609) 2.213 2.142 ( 2.659 1.898 1.253) 3.498 2.186 ( -2.321 1.648 3.106) 4.213 2.249 ( 0.136 -1.698 1.219) 2.095 2.281 ( 1.581 -2.243 2.726) 3.868 2.309 ( 0.901 1.271 2.737) 3.149 2.351 ( -2.194 -0.384 -1.490) 2.679 2.384 ( -0.484 1.172 0.695) 1.446 2.410 ( -0.274 1.297 -2.462) 2.796 2.460 ( -1.071 1.910 1.482) 2.644 2.497 ( 1.205 3.672 1.668) 4.209 2.520 ( 0.006 -0.120 -0.703) 0.713 2.575 ( -1.868 0.546 -0.804) 2.106 2.590 ( 2.372 -0.135 -1.479) 2.798 2.683 ( -1.378 1.422 1.654) 2.580 2.713 ( -2.498 1.202 3.806) 4.708 2.740 ( -2.051 -1.726 1.332) 2.993 2.768 ( -0.211 -1.368 -1.430) 1.990 2.803 ( 1.309 -1.004 -1.019) 1.939 2.862 ( 2.392 -0.530 1.121) 2.695 2.899 ( -0.301 -3.095 3.240) 4.491 2.927 ( -1.473 -0.739 0.510) 1.725 2.939 ( 1.707 -1.183 0.747) 2.207 2.979 ( 0.907 -0.979 0.035) 1.335 3.008 ( 2.419 -0.809 1.839) 3.144 3.030 ( -1.140 -2.214 -0.158) 2.495 3.038 ( -0.600 -0.917 -2.236) 2.490 3.075 ( 3.007 -0.537 -1.608) 3.452 3.114 ( -0.163 -0.770 -4.098) 4.173 3.178 ( 1.350 -1.188 -1.699) 2.474 3.310 ( -0.020 1.163 1.059) 1.573 3.327 ( 0.899 1.475 -0.523) 1.805 3.378 ( 0.003 0.857 1.018) 1.331 3.409 ( -1.589 0.134 -1.144) 1.963 3.450 ( 0.058 0.855 0.662) 1.083 3.482 ( 0.465 -0.407 1.142) 1.298 3.585 ( -1.453 0.272 3.022) 3.364 3.624 ( 1.666 -0.039 4.603) 4.895 3.653 ( -0.741 -0.804 -2.389) 2.627 3.719 ( 0.326 1.395 -3.029) 3.350 3.765 ( -1.691 -0.211 0.808) 1.886 3.819 ( 1.585 0.756 -1.729) 2.465 3.929 ( 0.946 -1.783 0.732) 2.147 3.937 ( 0.031 -1.497 0.550) 1.595 4.036 ( -1.485 0.730 -1.035) 1.952 4.069 ( 0.704 2.302 1.462) 2.816 4.103 ( -0.704 2.924 0.049) 3.008 4.134 ( 0.517 3.429 0.934) 3.591 4.213 ( -2.761 -1.547 0.194) 3.170 4.268 ( 0.253 -2.891 4.475) 5.334 4.312 ( -1.935 0.968 1.284) 2.516 4.349 ( -1.601 0.828 -1.993) 2.687 4.522 ( 2.797 -0.428 2.782) 3.968 4.539 ( 3.920 0.725 0.559) 4.026 4.707 ( -1.783 -4.064 -2.286) 4.992 4.753 ( 2.228 -4.483 -2.322) 5.518 4.891 ( -1.507 1.974 0.471) 2.528 4.906 ( 0.797 2.188 0.166) 2.335 5.053 ( -3.592 0.665 0.634) 3.708 5.118 ( 2.684 -0.553 0.303) 2.757 6.964 ( 0.666 -1.795 14.788) 14.911 7.045 ( -0.040 2.345 12.164) 12.388 7.092 ( -1.450 0.259 2.458) 2.865 7.126 ( 0.230 0.353 2.571) 2.606 7.234 ( 0.948 -1.604 9.974) 10.146 7.275 ( 1.404 0.097 6.858) 7.001 7.321 ( 0.003 -2.454 3.188) 4.023 7.392 ( 0.714 0.811 0.591) 1.231 7.442 ( 0.098 0.222 -0.036) 0.245 7.456 ( -0.204 0.757 0.501) 0.931 7.571 ( -0.525 -3.552 3.194) 4.805 7.579 ( 1.598 -3.307 5.358) 6.496 7.688 ( -2.057 2.938 0.487) 3.619 7.776 ( -1.476 0.715 -3.835) 4.171 7.778 ( -0.327 -0.160 -4.880) 4.893 7.810 ( 3.160 2.655 6.354) 7.577 8.042 ( -1.762 0.100 2.151) 2.783 8.056 ( 0.210 -0.997 2.358) 2.569 8.085 ( 0.196 0.018 -0.656) 0.685 8.112 ( -0.156 -0.695 -1.601) 1.753 8.198 ( -0.665 0.601 5.933) 6.001 8.212 ( -0.025 -0.223 -3.764) 3.771 8.247 ( -0.375 -0.439 -1.772) 1.864 8.264 ( -0.792 -0.697 -4.043) 4.179 8.325 ( -0.748 0.674 -4.069) 4.192 8.372 ( 2.786 1.863 -1.818) 3.812 8.440 ( -1.656 -0.054 -2.091) 2.667 8.487 ( 0.140 -1.338 -0.427) 1.411 8.592 ( -1.127 3.578 -0.178) 3.755 8.624 ( 1.151 5.306 -2.322) 5.905 8.903 ( -3.243 0.065 -2.007) 3.814 8.971 ( 0.211 -1.555 -2.424) 2.887 9.013 ( -1.525 -1.885 -0.931) 2.597 9.138 ( 5.875 -3.744 -0.880) 7.022 9.242 ( -0.367 1.082 0.848) 1.423 9.264 ( -2.188 0.752 -1.015) 2.527 9.349 ( 3.342 0.765 0.375) 3.449 9.355 ( -1.253 0.357 -0.373) 1.356 9.462 ( 0.063 -0.846 0.710) 1.106 9.474 ( -0.271 -0.139 -1.080) 1.122 9.503 ( -1.495 0.557 -0.683) 1.735 9.536 ( 1.180 1.378 -2.526) 3.110 9.620 ( -2.880 -1.145 -2.015) 3.697 9.683 ( 2.489 -1.086 -2.700) 3.830 11.348 ( -0.087 0.036 0.242) 0.259 11.353 ( 0.099 0.062 0.100) 0.154 11.353 ( -0.123 -0.066 0.019) 0.141 11.358 ( 0.160 -0.105 -0.008) 0.192 ======================= Grid point 87 (28/28) ======================= q-point: ( 0.40 0.40 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.00e-05 2.00e-05 2.00e-05 2.00e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( -0.539 -0.639 3.397) 3.499 0.775 ( -0.213 -0.125 1.553) 1.572 0.842 ( -0.980 1.221 -1.068) 1.895 0.855 ( -0.090 -1.754 -1.478) 2.295 0.930 ( 1.220 -0.201 3.143) 3.378 1.007 ( -1.200 -0.225 -1.093) 1.639 1.041 ( -0.394 0.713 2.265) 2.407 1.051 ( -0.063 -1.707 1.642) 2.370 1.091 ( 0.371 -0.023 2.270) 2.300 1.098 ( 0.604 1.029 1.067) 1.600 1.129 ( -0.466 0.324 2.517) 2.580 1.135 ( -0.433 -0.819 1.562) 1.816 1.178 ( 0.653 0.385 0.371) 0.844 1.187 ( -0.110 0.037 0.263) 0.288 1.199 ( -0.494 -0.538 0.110) 0.738 1.208 ( -0.481 -0.431 -0.732) 0.976 1.267 ( -0.185 -1.582 -3.544) 3.885 1.273 ( -2.086 -0.655 -3.625) 4.234 1.328 ( 0.488 1.986 0.740) 2.175 1.351 ( 0.847 -0.349 -0.694) 1.149 1.446 ( 1.902 2.051 1.527) 3.187 1.461 ( 1.843 2.193 0.988) 3.030 1.495 ( 0.787 0.722 1.300) 1.682 1.533 ( -0.790 -1.744 1.229) 2.275 1.555 ( -0.699 -1.112 0.891) 1.587 1.599 ( 2.301 3.083 -4.948) 6.267 1.675 ( 0.865 0.758 0.973) 1.507 1.687 ( 0.442 0.274 -0.787) 0.943 1.785 ( -1.004 -0.886 3.832) 4.059 1.836 ( 0.398 -1.266 1.929) 2.342 1.850 ( -2.788 -0.611 2.532) 3.815 1.927 ( 0.354 0.277 -4.638) 4.659 1.950 ( 0.982 0.107 0.929) 1.356 1.972 ( -1.218 -0.518 0.011) 1.323 2.017 ( -1.562 -0.088 -4.359) 4.632 2.024 ( -0.283 -2.032 -3.252) 3.845 2.144 ( 1.051 2.348 0.788) 2.690 2.167 ( 0.207 -0.700 1.846) 1.985 2.201 ( -0.223 -0.033 4.880) 4.885 2.214 ( -1.272 -1.792 3.138) 3.831 2.283 ( 1.894 1.320 3.209) 3.953 2.327 ( -0.178 2.258 1.854) 2.927 2.349 ( 0.421 -1.050 0.813) 1.393 2.370 ( -1.028 -1.354 1.299) 2.140 2.464 ( 2.648 1.733 -3.260) 4.544 2.489 ( -0.207 0.234 -2.727) 2.745 2.534 ( 1.559 1.553 1.054) 2.440 2.551 ( 0.990 1.933 1.853) 2.855 2.581 ( 0.465 2.504 -1.123) 2.783 2.627 ( 3.979 -3.639 -1.026) 5.489 2.663 ( -3.776 2.687 0.396) 4.651 2.710 ( 0.274 -0.604 0.981) 1.184 2.740 ( -0.155 -1.140 0.429) 1.228 2.753 ( -0.701 -1.814 0.622) 2.041 2.788 ( -2.196 0.518 1.601) 2.767 2.810 ( 0.399 -0.331 2.055) 2.120 2.849 ( -2.148 -2.488 0.533) 3.330 2.884 ( -1.614 -2.315 -1.469) 3.181 2.921 ( -2.389 -1.317 4.544) 5.300 2.982 ( 3.038 1.287 -0.234) 3.308 3.003 ( -0.744 2.032 -2.199) 3.085 3.026 ( 0.866 -0.983 1.813) 2.237 3.032 ( 1.025 0.719 -0.618) 1.396 3.068 ( -3.332 0.805 -2.754) 4.397 3.087 ( 1.374 -3.312 -2.158) 4.185 3.124 ( -3.379 -2.044 -2.979) 4.946 3.341 ( 1.683 2.472 -0.214) 2.998 3.367 ( 2.006 -0.633 0.542) 2.172 3.381 ( -1.232 1.428 -0.111) 1.889 3.410 ( 0.115 -1.254 0.136) 1.267 3.464 ( -0.424 0.853 0.605) 1.128 3.470 ( 0.356 -0.284 0.338) 0.567 3.593 ( 0.460 0.179 3.643) 3.677 3.607 ( -1.058 -0.749 3.022) 3.288 3.668 ( 1.218 0.886 0.573) 1.611 3.751 ( 1.082 0.411 -1.643) 2.010 3.755 ( -0.129 0.878 1.124) 1.432 3.818 ( -0.758 -0.963 -5.841) 5.969 3.899 ( -0.941 -0.926 0.559) 1.434 3.911 ( -0.882 -0.826 -0.109) 1.213 4.065 ( 2.006 2.002 0.954) 2.990 4.096 ( -0.109 0.162 0.904) 0.925 4.159 ( 1.969 0.580 4.062) 4.551 4.189 ( 0.809 1.906 0.806) 2.222 4.199 ( 0.275 -0.177 1.265) 1.307 4.208 ( -1.622 -0.741 4.254) 4.613 4.320 ( 0.073 -0.238 0.536) 0.592 4.395 ( 2.641 1.955 -3.316) 4.668 4.506 ( -0.453 1.003 2.191) 2.452 4.543 ( -1.079 -2.229 1.027) 2.681 4.626 ( -2.578 -2.156 -1.500) 3.680 4.682 ( -2.081 -2.195 -3.635) 4.729 4.921 ( 1.054 1.411 0.245) 1.778 4.933 ( 0.352 -0.087 0.189) 0.408 5.074 ( 1.271 1.314 0.735) 1.971 5.101 ( -1.095 -1.093 0.364) 1.589 6.939 ( -0.659 -0.631 16.172) 16.197 7.083 ( 0.828 0.661 8.773) 8.837 7.109 ( 1.651 1.094 5.124) 5.493 7.125 ( -0.425 0.419 2.618) 2.685 7.200 ( -1.447 -1.583 14.823) 14.978 7.277 ( -0.110 -0.867 4.217) 4.306 7.280 ( -1.108 -0.376 3.443) 3.637 7.405 ( 0.400 0.402 -0.206) 0.603 7.448 ( 0.444 0.247 -0.455) 0.682 7.468 ( 0.429 0.613 0.577) 0.945 7.511 ( -1.995 -0.862 3.444) 4.072 7.522 ( -1.867 -2.976 4.008) 5.330 7.749 ( 2.461 1.054 -5.782) 6.372 7.766 ( -0.518 0.769 -5.314) 5.394 7.801 ( 1.290 2.401 2.361) 3.606 7.833 ( -0.429 -1.472 2.904) 3.284 8.030 ( -0.442 -0.058 4.033) 4.058 8.059 ( 0.718 -0.058 1.989) 2.115 8.075 ( -1.126 -0.705 1.317) 1.870 8.102 ( -0.161 -0.255 -2.541) 2.559 8.208 ( 0.307 -0.226 0.705) 0.802 8.210 ( -0.080 0.152 1.593) 1.602 8.218 ( -0.855 -0.434 -1.229) 1.559 8.294 ( 1.735 1.085 -3.106) 3.719 8.324 ( -0.317 0.766 -1.921) 2.093 8.392 ( 0.401 0.416 -5.206) 5.238 8.455 ( 0.748 -0.393 -0.618) 1.047 8.465 ( -0.966 -0.329 -0.680) 1.226 8.674 ( 3.950 3.567 -1.437) 5.513 8.703 ( 1.461 2.032 -1.872) 3.125 8.912 ( 0.939 0.677 -1.617) 1.989 8.937 ( -1.466 -1.158 -2.448) 3.080 8.991 ( 0.278 -0.510 -0.756) 0.954 9.048 ( -4.462 -3.862 -1.303) 6.044 9.265 ( 0.634 1.726 0.116) 1.842 9.279 ( 0.999 -0.579 -0.476) 1.249 9.339 ( -0.821 1.008 1.134) 1.725 9.383 ( 1.209 -1.072 -0.680) 1.753 9.441 ( -0.960 1.098 -0.089) 1.461 9.460 ( -0.713 -1.814 -0.606) 2.041 9.532 ( 1.898 1.832 -1.182) 2.891 9.562 ( 0.194 0.154 -2.485) 2.498 9.597 ( -0.361 -0.218 -0.647) 0.772 9.656 ( -1.367 -1.417 -3.585) 4.090 11.350 ( 0.096 0.070 0.241) 0.269 11.352 ( -0.015 0.082 0.066) 0.107 11.354 ( -0.006 -0.142 0.057) 0.153 11.356 ( -0.119 -0.055 -0.062) 0.145 =================== 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 3/25200 10.0 7.854 7.854 5.504 0.000 -0.000 0.000 3/25200 20.0 1.673 1.673 1.396 0.000 -0.000 0.000 3/25200 30.0 0.818 0.818 0.708 0.000 -0.000 0.000 3/25200 40.0 0.529 0.529 0.475 0.000 -0.000 0.000 3/25200 50.0 0.391 0.391 0.370 0.000 -0.000 0.000 3/25200 60.0 0.311 0.311 0.313 0.000 -0.000 0.000 3/25200 70.0 0.260 0.260 0.279 0.000 -0.000 0.000 3/25200 80.0 0.224 0.224 0.255 0.000 -0.000 0.000 3/25200 90.0 0.198 0.198 0.237 0.000 -0.000 0.000 3/25200 100.0 0.177 0.177 0.222 0.000 -0.000 0.000 3/25200 110.0 0.161 0.161 0.209 0.000 -0.000 0.000 3/25200 120.0 0.148 0.148 0.197 0.000 -0.000 0.000 3/25200 130.0 0.136 0.136 0.186 0.000 -0.000 0.000 3/25200 140.0 0.127 0.127 0.177 0.000 -0.000 0.000 3/25200 150.0 0.118 0.118 0.168 0.000 -0.000 0.000 3/25200 160.0 0.111 0.111 0.160 0.000 -0.000 0.000 3/25200 170.0 0.105 0.105 0.153 0.000 -0.000 0.000 3/25200 180.0 0.099 0.099 0.146 0.000 -0.000 0.000 3/25200 190.0 0.094 0.094 0.140 0.000 -0.000 0.000 3/25200 200.0 0.089 0.089 0.134 0.000 -0.000 0.000 3/25200 210.0 0.085 0.085 0.129 0.000 -0.000 0.000 3/25200 220.0 0.081 0.081 0.124 0.000 -0.000 0.000 3/25200 230.0 0.078 0.078 0.119 0.000 -0.000 0.000 3/25200 240.0 0.075 0.075 0.115 0.000 -0.000 0.000 3/25200 250.0 0.072 0.072 0.111 0.000 -0.000 0.000 3/25200 260.0 0.069 0.069 0.107 0.000 -0.000 0.000 3/25200 270.0 0.067 0.067 0.103 0.000 -0.000 0.000 3/25200 280.0 0.064 0.064 0.100 0.000 -0.000 0.000 3/25200 290.0 0.062 0.062 0.097 0.000 -0.000 0.000 3/25200 300.0 0.060 0.060 0.094 0.000 -0.000 0.000 3/25200 310.0 0.058 0.058 0.091 0.000 -0.000 0.000 3/25200 320.0 0.056 0.056 0.089 0.000 -0.000 0.000 3/25200 330.0 0.055 0.055 0.086 0.000 -0.000 0.000 3/25200 340.0 0.053 0.053 0.084 0.000 -0.000 0.000 3/25200 350.0 0.052 0.052 0.081 0.000 -0.000 0.000 3/25200 360.0 0.050 0.050 0.079 0.000 -0.000 0.000 3/25200 370.0 0.049 0.049 0.077 0.000 -0.000 0.000 3/25200 380.0 0.048 0.048 0.075 0.000 -0.000 0.000 3/25200 390.0 0.046 0.046 0.074 0.000 -0.000 0.000 3/25200 400.0 0.045 0.045 0.072 0.000 -0.000 0.000 3/25200 410.0 0.044 0.044 0.070 0.000 -0.000 0.000 3/25200 420.0 0.043 0.043 0.069 0.000 -0.000 0.000 3/25200 430.0 0.042 0.042 0.067 0.000 -0.000 0.000 3/25200 440.0 0.041 0.041 0.066 0.000 -0.000 0.000 3/25200 450.0 0.040 0.040 0.064 0.000 -0.000 0.000 3/25200 460.0 0.039 0.039 0.063 0.000 -0.000 0.000 3/25200 470.0 0.039 0.039 0.062 0.000 -0.000 0.000 3/25200 480.0 0.038 0.038 0.060 0.000 -0.000 0.000 3/25200 490.0 0.037 0.037 0.059 0.000 -0.000 0.000 3/25200 500.0 0.036 0.036 0.058 0.000 -0.000 0.000 3/25200 510.0 0.036 0.036 0.057 0.000 -0.000 0.000 3/25200 520.0 0.035 0.035 0.056 0.000 -0.000 0.000 3/25200 530.0 0.034 0.034 0.055 0.000 -0.000 0.000 3/25200 540.0 0.034 0.034 0.054 0.000 -0.000 0.000 3/25200 550.0 0.033 0.033 0.053 0.000 -0.000 0.000 3/25200 560.0 0.032 0.032 0.052 0.000 -0.000 0.000 3/25200 570.0 0.032 0.032 0.051 0.000 -0.000 0.000 3/25200 580.0 0.031 0.031 0.050 0.000 -0.000 0.000 3/25200 590.0 0.031 0.031 0.049 0.000 -0.000 0.000 3/25200 600.0 0.030 0.030 0.049 0.000 -0.000 0.000 3/25200 610.0 0.030 0.030 0.048 0.000 -0.000 0.000 3/25200 620.0 0.029 0.029 0.047 0.000 -0.000 0.000 3/25200 630.0 0.029 0.029 0.046 0.000 -0.000 0.000 3/25200 640.0 0.028 0.028 0.046 0.000 -0.000 0.000 3/25200 650.0 0.028 0.028 0.045 0.000 -0.000 0.000 3/25200 660.0 0.028 0.028 0.044 0.000 -0.000 0.000 3/25200 670.0 0.027 0.027 0.044 0.000 -0.000 0.000 3/25200 680.0 0.027 0.027 0.043 0.000 -0.000 0.000 3/25200 690.0 0.026 0.026 0.042 0.000 -0.000 0.000 3/25200 700.0 0.026 0.026 0.042 0.000 -0.000 0.000 3/25200 710.0 0.026 0.026 0.041 0.000 -0.000 0.000 3/25200 720.0 0.025 0.025 0.041 0.000 -0.000 0.000 3/25200 730.0 0.025 0.025 0.040 0.000 -0.000 0.000 3/25200 740.0 0.025 0.025 0.040 0.000 -0.000 0.000 3/25200 750.0 0.024 0.024 0.039 0.000 -0.000 0.000 3/25200 760.0 0.024 0.024 0.038 0.000 -0.000 0.000 3/25200 770.0 0.024 0.024 0.038 0.000 -0.000 0.000 3/25200 780.0 0.023 0.023 0.038 0.000 -0.000 0.000 3/25200 790.0 0.023 0.023 0.037 0.000 -0.000 0.000 3/25200 800.0 0.023 0.023 0.037 0.000 -0.000 0.000 3/25200 810.0 0.022 0.022 0.036 0.000 -0.000 0.000 3/25200 820.0 0.022 0.022 0.036 0.000 -0.000 0.000 3/25200 830.0 0.022 0.022 0.035 0.000 -0.000 0.000 3/25200 840.0 0.022 0.022 0.035 0.000 -0.000 0.000 3/25200 850.0 0.021 0.021 0.034 0.000 -0.000 0.000 3/25200 860.0 0.021 0.021 0.034 0.000 -0.000 0.000 3/25200 870.0 0.021 0.021 0.034 0.000 -0.000 0.000 3/25200 880.0 0.021 0.021 0.033 0.000 -0.000 0.000 3/25200 890.0 0.020 0.020 0.033 0.000 -0.000 0.000 3/25200 900.0 0.020 0.020 0.033 0.000 -0.000 0.000 3/25200 910.0 0.020 0.020 0.032 0.000 -0.000 0.000 3/25200 920.0 0.020 0.020 0.032 0.000 -0.000 0.000 3/25200 930.0 0.020 0.020 0.032 0.000 -0.000 0.000 3/25200 940.0 0.019 0.019 0.031 0.000 -0.000 0.000 3/25200 950.0 0.019 0.019 0.031 0.000 -0.000 0.000 3/25200 960.0 0.019 0.019 0.031 0.000 -0.000 0.000 3/25200 970.0 0.019 0.019 0.030 0.000 -0.000 0.000 3/25200 980.0 0.019 0.019 0.030 0.000 -0.000 0.000 3/25200 990.0 0.018 0.018 0.030 0.000 -0.000 0.000 3/25200 1000.0 0.018 0.018 0.029 0.000 -0.000 0.000 3/25200 Thermal conductivity related properties were written into "kappa-m557.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:12:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|