----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 21:21:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.957180119597083 0.000000000000000 0.000000000000000 b 0.000000000000000 7.384475180000000 0.000000000000000 c -4.258581620634581 0.000000000000000 8.718032705604946 Atomic positions (fractional): *1 Tl 0.41070803582747 0.28591174636418 0.83122478739919 204.383 2 Tl 0.41070803582747 0.21408825363582 0.33122478739919 204.383 *3 Tl 0.21189472675866 0.00997525959188 0.51354497275397 204.383 *4 Tl 0.76527812071401 0.99060845665417 0.03453246976510 204.383 5 Tl 0.58929196417254 0.71408825363582 0.16877521260081 204.383 6 Tl 0.76527812071401 0.50939154334583 0.53453246976510 204.383 7 Tl 0.78810527324134 0.99002474040812 0.48645502724603 204.383 8 Tl 0.23472187928599 0.00939154334583 0.96546753023490 204.383 9 Tl 0.78810527324134 0.50997525959188 0.98645502724603 204.383 10 Tl 0.21189472675866 0.49002474040812 0.01354497275397 204.383 11 Tl 0.23472187928599 0.49060845665417 0.46546753023490 204.383 12 Tl 0.58929196417254 0.78591174636418 0.66877521260081 204.383 *13 Ag 0.09486476577739 0.83002268963558 0.17644014936344 107.868 14 Ag 0.90513523422261 0.16997731036442 0.82355985063656 107.868 15 Ag 0.09486476577739 0.66997731036442 0.67644014936344 107.868 16 Ag 0.90513523422261 0.33002268963558 0.32355985063656 107.868 *17 Te 0.62436126738551 0.22985336205523 0.68877669208775 127.600 18 Te 0.37563873261449 0.77014663794477 0.31122330791225 127.600 19 Te 0.62436126738551 0.27014663794477 0.18877669208775 127.600 20 Te 0.37563873261449 0.72985336205523 0.81122330791225 127.600 *21 Te 0.04235770762761 0.22343673186874 0.14880558074093 127.600 22 Te 0.95764229237239 0.72343673186874 0.35119441925907 127.600 23 Te 0.04235770762761 0.27656326813126 0.64880558074093 127.600 24 Te 0.95764229237239 0.77656326813126 0.85119441925907 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.957180119597083 0.000000000000000 0.000000000000000 b 0.000000000000000 7.384475180000000 0.000000000000000 c -4.258581620634581 0.000000000000000 8.718032705604946 Atomic positions (fractional): *1 Tl 0.41070803582747 0.28591174636418 0.83122478739919 204.383 > 1 2 Tl 0.41070803582747 0.21408825363582 0.33122478739919 204.383 > 2 *3 Tl 0.21189472675866 0.00997525959188 0.51354497275397 204.383 > 3 *4 Tl 0.76527812071401 0.99060845665417 0.03453246976510 204.383 > 4 5 Tl 0.58929196417254 0.71408825363582 0.16877521260081 204.383 > 5 6 Tl 0.76527812071401 0.50939154334583 0.53453246976510 204.383 > 6 7 Tl 0.78810527324134 0.99002474040812 0.48645502724603 204.383 > 7 8 Tl 0.23472187928599 0.00939154334583 0.96546753023490 204.383 > 8 9 Tl 0.78810527324134 0.50997525959188 0.98645502724603 204.383 > 9 10 Tl 0.21189472675866 0.49002474040812 0.01354497275397 204.383 > 10 11 Tl 0.23472187928599 0.49060845665417 0.46546753023490 204.383 > 11 12 Tl 0.58929196417254 0.78591174636418 0.66877521260081 204.383 > 12 *13 Ag 0.09486476577739 0.83002268963558 0.17644014936344 107.868 > 13 14 Ag 0.90513523422261 0.16997731036442 0.82355985063656 107.868 > 14 15 Ag 0.09486476577739 0.66997731036442 0.67644014936344 107.868 > 15 16 Ag 0.90513523422261 0.33002268963558 0.32355985063656 107.868 > 16 *17 Te 0.62436126738551 0.22985336205523 0.68877669208775 127.600 > 17 18 Te 0.37563873261449 0.77014663794477 0.31122330791225 127.600 > 18 19 Te 0.62436126738551 0.27014663794477 0.18877669208775 127.600 > 19 20 Te 0.37563873261449 0.72985336205523 0.81122330791225 127.600 > 20 *21 Te 0.04235770762761 0.22343673186874 0.14880558074093 127.600 > 21 22 Te 0.95764229237239 0.72343673186874 0.35119441925907 127.600 > 22 23 Te 0.04235770762761 0.27656326813126 0.64880558074093 127.600 > 23 24 Te 0.95764229237239 0.77656326813126 0.85119441925907 127.600 > 24 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.957180119597083 0.000000000000000 0.000000000000000 b 0.000000000000000 14.768950360000000 0.000000000000000 c -8.517163241269161 0.000000000000000 17.436065411209892 Atomic positions (fractional): *1 Tl 0.41070803582747 0.14295587318209 0.41561239369959 204.383 > 1 2 Tl 0.41070803582747 0.64295587318209 0.41561239369959 204.383 > 1 3 Tl 0.41070803582747 0.14295587318209 0.91561239369959 204.383 > 1 4 Tl 0.41070803582747 0.64295587318209 0.91561239369959 204.383 > 1 5 Tl 0.41070803582747 0.10704412681791 0.16561239369959 204.383 > 2 6 Tl 0.41070803582747 0.60704412681791 0.16561239369959 204.383 > 2 7 Tl 0.41070803582747 0.10704412681791 0.66561239369959 204.383 > 2 8 Tl 0.41070803582747 0.60704412681791 0.66561239369959 204.383 > 2 *9 Tl 0.21189472675866 0.00498762979594 0.25677248637699 204.383 > 3 10 Tl 0.21189472675866 0.50498762979594 0.25677248637699 204.383 > 3 11 Tl 0.21189472675866 0.00498762979594 0.75677248637699 204.383 > 3 12 Tl 0.21189472675866 0.50498762979594 0.75677248637699 204.383 > 3 *13 Tl 0.76527812071401 0.49530422832709 0.01726623488255 204.383 > 4 14 Tl 0.76527812071401 0.99530422832709 0.01726623488255 204.383 > 4 15 Tl 0.76527812071401 0.49530422832709 0.51726623488255 204.383 > 4 16 Tl 0.76527812071401 0.99530422832709 0.51726623488255 204.383 > 4 17 Tl 0.58929196417254 0.35704412681791 0.08438760630041 204.383 > 5 18 Tl 0.58929196417254 0.85704412681791 0.08438760630041 204.383 > 5 19 Tl 0.58929196417254 0.35704412681791 0.58438760630041 204.383 > 5 20 Tl 0.58929196417254 0.85704412681791 0.58438760630041 204.383 > 5 21 Tl 0.76527812071401 0.25469577167291 0.26726623488255 204.383 > 6 22 Tl 0.76527812071401 0.75469577167291 0.26726623488255 204.383 > 6 23 Tl 0.76527812071401 0.25469577167291 0.76726623488255 204.383 > 6 24 Tl 0.76527812071401 0.75469577167291 0.76726623488255 204.383 > 6 25 Tl 0.78810527324134 0.49501237020406 0.24322751362301 204.383 > 7 26 Tl 0.78810527324134 0.99501237020406 0.24322751362301 204.383 > 7 27 Tl 0.78810527324134 0.49501237020406 0.74322751362301 204.383 > 7 28 Tl 0.78810527324134 0.99501237020406 0.74322751362301 204.383 > 7 29 Tl 0.23472187928599 0.00469577167291 0.48273376511745 204.383 > 8 30 Tl 0.23472187928599 0.50469577167291 0.48273376511745 204.383 > 8 31 Tl 0.23472187928599 0.00469577167291 0.98273376511745 204.383 > 8 32 Tl 0.23472187928599 0.50469577167291 0.98273376511745 204.383 > 8 33 Tl 0.78810527324134 0.25498762979594 0.49322751362301 204.383 > 9 34 Tl 0.78810527324134 0.75498762979594 0.49322751362301 204.383 > 9 35 Tl 0.78810527324134 0.25498762979594 0.99322751362301 204.383 > 9 36 Tl 0.78810527324134 0.75498762979594 0.99322751362301 204.383 > 9 37 Tl 0.21189472675866 0.24501237020406 0.00677248637699 204.383 > 10 38 Tl 0.21189472675866 0.74501237020406 0.00677248637699 204.383 > 10 39 Tl 0.21189472675866 0.24501237020406 0.50677248637699 204.383 > 10 40 Tl 0.21189472675866 0.74501237020406 0.50677248637699 204.383 > 10 41 Tl 0.23472187928599 0.24530422832709 0.23273376511745 204.383 > 11 42 Tl 0.23472187928599 0.74530422832709 0.23273376511745 204.383 > 11 43 Tl 0.23472187928599 0.24530422832709 0.73273376511745 204.383 > 11 44 Tl 0.23472187928599 0.74530422832709 0.73273376511745 204.383 > 11 45 Tl 0.58929196417254 0.39295587318209 0.33438760630041 204.383 > 12 46 Tl 0.58929196417254 0.89295587318209 0.33438760630041 204.383 > 12 47 Tl 0.58929196417254 0.39295587318209 0.83438760630041 204.383 > 12 48 Tl 0.58929196417254 0.89295587318209 0.83438760630041 204.383 > 12 *49 Ag 0.09486476577739 0.41501134481779 0.08822007468172 107.868 > 13 50 Ag 0.09486476577739 0.91501134481779 0.08822007468172 107.868 > 13 51 Ag 0.09486476577739 0.41501134481779 0.58822007468172 107.868 > 13 52 Ag 0.09486476577739 0.91501134481779 0.58822007468172 107.868 > 13 53 Ag 0.90513523422261 0.08498865518221 0.41177992531828 107.868 > 14 54 Ag 0.90513523422261 0.58498865518221 0.41177992531828 107.868 > 14 55 Ag 0.90513523422261 0.08498865518221 0.91177992531828 107.868 > 14 56 Ag 0.90513523422261 0.58498865518221 0.91177992531828 107.868 > 14 57 Ag 0.09486476577739 0.33498865518221 0.33822007468172 107.868 > 15 58 Ag 0.09486476577739 0.83498865518221 0.33822007468172 107.868 > 15 59 Ag 0.09486476577739 0.33498865518221 0.83822007468172 107.868 > 15 60 Ag 0.09486476577739 0.83498865518221 0.83822007468172 107.868 > 15 61 Ag 0.90513523422261 0.16501134481779 0.16177992531828 107.868 > 16 62 Ag 0.90513523422261 0.66501134481779 0.16177992531828 107.868 > 16 63 Ag 0.90513523422261 0.16501134481779 0.66177992531828 107.868 > 16 64 Ag 0.90513523422261 0.66501134481779 0.66177992531828 107.868 > 16 *65 Te 0.62436126738551 0.11492668102761 0.34438834604387 127.600 > 17 66 Te 0.62436126738551 0.61492668102761 0.34438834604387 127.600 > 17 67 Te 0.62436126738551 0.11492668102761 0.84438834604387 127.600 > 17 68 Te 0.62436126738551 0.61492668102761 0.84438834604387 127.600 > 17 69 Te 0.37563873261449 0.38507331897239 0.15561165395613 127.600 > 18 70 Te 0.37563873261449 0.88507331897239 0.15561165395613 127.600 > 18 71 Te 0.37563873261449 0.38507331897239 0.65561165395613 127.600 > 18 72 Te 0.37563873261449 0.88507331897239 0.65561165395613 127.600 > 18 73 Te 0.62436126738551 0.13507331897239 0.09438834604387 127.600 > 19 74 Te 0.62436126738551 0.63507331897239 0.09438834604387 127.600 > 19 75 Te 0.62436126738551 0.13507331897239 0.59438834604387 127.600 > 19 76 Te 0.62436126738551 0.63507331897239 0.59438834604387 127.600 > 19 77 Te 0.37563873261449 0.36492668102761 0.40561165395613 127.600 > 20 78 Te 0.37563873261449 0.86492668102761 0.40561165395613 127.600 > 20 79 Te 0.37563873261449 0.36492668102761 0.90561165395613 127.600 > 20 80 Te 0.37563873261449 0.86492668102761 0.90561165395613 127.600 > 20 *81 Te 0.04235770762761 0.11171836593437 0.07440279037047 127.600 > 21 82 Te 0.04235770762761 0.61171836593437 0.07440279037047 127.600 > 21 83 Te 0.04235770762761 0.11171836593437 0.57440279037047 127.600 > 21 84 Te 0.04235770762761 0.61171836593437 0.57440279037047 127.600 > 21 85 Te 0.95764229237239 0.36171836593437 0.17559720962954 127.600 > 22 86 Te 0.95764229237239 0.86171836593437 0.17559720962954 127.600 > 22 87 Te 0.95764229237239 0.36171836593437 0.67559720962954 127.600 > 22 88 Te 0.95764229237239 0.86171836593437 0.67559720962954 127.600 > 22 89 Te 0.04235770762761 0.13828163406563 0.32440279037046 127.600 > 23 90 Te 0.04235770762761 0.63828163406563 0.32440279037046 127.600 > 23 91 Te 0.04235770762761 0.13828163406563 0.82440279037046 127.600 > 23 92 Te 0.04235770762761 0.63828163406563 0.82440279037046 127.600 > 23 93 Te 0.95764229237239 0.38828163406563 0.42559720962954 127.600 > 24 94 Te 0.95764229237239 0.88828163406563 0.42559720962954 127.600 > 24 95 Te 0.95764229237239 0.38828163406563 0.92559720962954 127.600 > 24 96 Te 0.95764229237239 0.88828163406563 0.92559720962954 127.600 > 24 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 21.9553754 0.0000000 0.3359787 0.0000000 21.5409923 0.0000000 0.3359764 0.0000000 21.6095553 -------------------------- Born effective charges -------------------------- 1 Tl 2.3213179 -0.6501979 0.2501648 -0.3453718 1.8413779 -0.0321282 0.2428592 -0.1765563 2.1464193 2 Tl 2.3213179 0.6501979 0.2501648 0.3453718 1.8413779 0.0321282 0.2428592 0.1765563 2.1464193 3 Tl 1.9824595 -0.2773134 -0.2105033 -0.2462462 2.2057910 0.2155367 -0.0133456 0.1983807 2.6925861 4 Tl 2.6677465 -0.0414300 -0.0503165 -0.1548647 1.8684081 -0.2907207 -0.2464506 -0.2106634 2.3481757 5 Tl 2.3213179 -0.6501979 0.2501648 -0.3453718 1.8413779 -0.0321282 0.2428592 -0.1765563 2.1464193 6 Tl 2.6677465 0.0414300 -0.0503165 0.1548647 1.8684081 0.2907207 -0.2464506 0.2106634 2.3481757 7 Tl 1.9824595 -0.2773134 -0.2105033 -0.2462462 2.2057910 0.2155367 -0.0133456 0.1983807 2.6925861 8 Tl 2.6677465 -0.0414300 -0.0503165 -0.1548647 1.8684081 -0.2907207 -0.2464506 -0.2106634 2.3481757 9 Tl 1.9824595 0.2773134 -0.2105033 0.2462462 2.2057910 -0.2155367 -0.0133456 -0.1983807 2.6925861 10 Tl 1.9824595 0.2773134 -0.2105033 0.2462462 2.2057910 -0.2155367 -0.0133456 -0.1983807 2.6925861 11 Tl 2.6677465 0.0414300 -0.0503165 0.1548647 1.8684081 0.2907207 -0.2464506 0.2106634 2.3481757 12 Tl 2.3213179 0.6501979 0.2501648 0.3453718 1.8413779 0.0321282 0.2428592 0.1765563 2.1464193 13 Ag 0.8845745 -0.0846913 -0.0128787 0.0249806 0.8548117 -0.1725614 -0.1493697 -0.2061930 1.2245052 14 Ag 0.8845745 -0.0846913 -0.0128787 0.0249806 0.8548117 -0.1725614 -0.1493697 -0.2061930 1.2245052 15 Ag 0.8845745 0.0846913 -0.0128787 -0.0249806 0.8548117 0.1725614 -0.1493697 0.2061930 1.2245052 16 Ag 0.8845745 0.0846913 -0.0128787 -0.0249806 0.8548117 0.1725614 -0.1493697 0.2061930 1.2245052 17 Te -3.8384013 -0.2653342 0.0784065 -0.2261646 -3.1325741 -0.0733986 0.1399467 -0.1790124 -4.3131419 18 Te -3.8384013 -0.2653342 0.0784065 -0.2261646 -3.1325741 -0.0733986 0.1399467 -0.1790124 -4.3131419 19 Te -3.8384013 0.2653342 0.0784065 0.2261646 -3.1325741 0.0733986 0.1399467 0.1790124 -4.3131419 20 Te -3.8384013 0.2653342 0.0784065 0.2261646 -3.1325741 0.0733986 0.1399467 0.1790124 -4.3131419 21 Te -4.0176971 -0.4139260 -0.0548727 -0.1158901 -3.6378145 -0.1928808 0.0263601 0.0563838 -4.0985444 22 Te -4.0176971 0.4139260 -0.0548727 0.1158901 -3.6378145 0.1928808 0.0263601 -0.0563838 -4.0985444 23 Te -4.0176971 0.4139260 -0.0548727 0.1158901 -3.6378145 0.1928808 0.0263601 -0.0563838 -4.0985444 24 Te -4.0176971 -0.4139260 -0.0548727 -0.1158901 -3.6378145 -0.1928808 0.0263601 0.0563838 -4.0985444 ---------------------------------------------------------------------------- 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: 10656/10656 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2664 Number of blocks in projector: 2664 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 239 eigenvectors found. (2) Block: 576 / 576 (2) 66 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 239 eigenvectors found. (2) Block: 576 / 576 (2) 66 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 239 eigenvectors found. (2) Block: 500 / 576 (2) 241 eigenvectors found. (2) Block: 576 / 576 (2) 71 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 565 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 312 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 312 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 312 Use standard eigh solver. Tree of FC basis block matrices: - (2664, 2611), data: False |-- (312, 306), data: True |-- (312, 306), data: True |-- (312, 306), data: True |-- (576, 565), data: False |-- (576, 565), data: False |-- (576, 14), data: (576, 25) @ (25, 14) |-- (76, 71), data: True |-- (250, 241), data: True |-- (250, 239), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 21), data: (576, 33) @ (33, 21) |-- (76, 66), data: True |-- (250, 239), data: True |-- (250, 238), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 21), data: (576, 33) @ (33, 21) |-- (76, 66), data: True |-- (250, 239), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 720 - Time: 0.801 Solver_block: 200 / 720 - Time: 0.639 Solver_block: 300 / 720 - Time: 0.640 Solver_block: 400 / 720 - Time: 0.639 Solver_block: 500 / 720 - Time: 0.637 Solver_block: 600 / 720 - Time: 0.641 Solver_block: 700 / 720 - Time: 0.641 Solver_block: 720 / 720 - Time: 0.217 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.956 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 288/288 Permutation basis: 10656/10656 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2664 Number of blocks in projector: 2664 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 239 eigenvectors found. (2) Block: 576 / 576 (2) 66 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 239 eigenvectors found. (2) Block: 576 / 576 (2) 66 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 239 eigenvectors found. (2) Block: 500 / 576 (2) 241 eigenvectors found. (2) Block: 576 / 576 (2) 71 eigenvectors found. (2) Complementary block size: 25 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 565 eigenvectors found. (1) Complementary block size: 10 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 312 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 312 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 312 Use standard eigh solver. Tree of FC basis block matrices: - (2664, 2611), data: False |-- (312, 306), data: True |-- (312, 306), data: True |-- (312, 306), data: True |-- (576, 565), data: False |-- (576, 565), data: False |-- (576, 14), data: (576, 25) @ (25, 14) |-- (76, 71), data: True |-- (250, 241), data: True |-- (250, 239), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 21), data: (576, 33) @ (33, 21) |-- (76, 66), data: True |-- (250, 239), data: True |-- (250, 238), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 21), data: (576, 33) @ (33, 21) |-- (76, 66), data: True |-- (250, 239), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) 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 21:21:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:21:36]------------------------- 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 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.957180119597083 0.000000000000000 0.000000000000000 b 0.000000000000000 7.384475180000000 0.000000000000000 c -4.258581620634581 0.000000000000000 8.718032705604946 Atomic positions (fractional): 1 Tl 0.41070803582747 0.28591174636418 0.83122478739919 204.383 2 Tl 0.41070803582747 0.21408825363582 0.33122478739919 204.383 3 Tl 0.21189472675866 0.00997525959188 0.51354497275397 204.383 4 Tl 0.76527812071401 0.99060845665417 0.03453246976510 204.383 5 Tl 0.58929196417254 0.71408825363582 0.16877521260081 204.383 6 Tl 0.76527812071401 0.50939154334583 0.53453246976510 204.383 7 Tl 0.78810527324134 0.99002474040812 0.48645502724603 204.383 8 Tl 0.23472187928599 0.00939154334583 0.96546753023490 204.383 9 Tl 0.78810527324134 0.50997525959188 0.98645502724603 204.383 10 Tl 0.21189472675866 0.49002474040812 0.01354497275397 204.383 11 Tl 0.23472187928599 0.49060845665417 0.46546753023490 204.383 12 Tl 0.58929196417254 0.78591174636418 0.66877521260081 204.383 13 Ag 0.09486476577739 0.83002268963558 0.17644014936344 107.868 14 Ag 0.90513523422261 0.16997731036442 0.82355985063656 107.868 15 Ag 0.09486476577739 0.66997731036442 0.67644014936344 107.868 16 Ag 0.90513523422261 0.33002268963558 0.32355985063656 107.868 17 Te 0.62436126738551 0.22985336205523 0.68877669208775 127.600 18 Te 0.37563873261449 0.77014663794477 0.31122330791225 127.600 19 Te 0.62436126738551 0.27014663794477 0.18877669208775 127.600 20 Te 0.37563873261449 0.72985336205523 0.81122330791225 127.600 21 Te 0.04235770762761 0.22343673186874 0.14880558074093 127.600 22 Te 0.95764229237239 0.72343673186874 0.35119441925907 127.600 23 Te 0.04235770762761 0.27656326813126 0.64880558074093 127.600 24 Te 0.95764229237239 0.77656326813126 0.85119441925907 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.957180119597083 0.000000000000000 0.000000000000000 b 0.000000000000000 14.768950360000000 0.000000000000000 c -8.517163241269161 0.000000000000000 17.436065411209892 Atomic positions (fractional): 1 Tl 0.41070803582747 0.14295587318209 0.41561239369959 204.383 > 1 2 Tl 0.41070803582747 0.64295587318209 0.41561239369959 204.383 > 1 3 Tl 0.41070803582747 0.14295587318209 0.91561239369959 204.383 > 1 4 Tl 0.41070803582747 0.64295587318209 0.91561239369959 204.383 > 1 5 Tl 0.41070803582747 0.10704412681791 0.16561239369959 204.383 > 5 6 Tl 0.41070803582747 0.60704412681791 0.16561239369959 204.383 > 5 7 Tl 0.41070803582747 0.10704412681791 0.66561239369959 204.383 > 5 8 Tl 0.41070803582747 0.60704412681791 0.66561239369959 204.383 > 5 9 Tl 0.21189472675866 0.00498762979594 0.25677248637699 204.383 > 9 10 Tl 0.21189472675866 0.50498762979594 0.25677248637699 204.383 > 9 11 Tl 0.21189472675866 0.00498762979594 0.75677248637699 204.383 > 9 12 Tl 0.21189472675866 0.50498762979594 0.75677248637699 204.383 > 9 13 Tl 0.76527812071401 0.49530422832709 0.01726623488255 204.383 > 13 14 Tl 0.76527812071401 0.99530422832709 0.01726623488255 204.383 > 13 15 Tl 0.76527812071401 0.49530422832709 0.51726623488255 204.383 > 13 16 Tl 0.76527812071401 0.99530422832709 0.51726623488255 204.383 > 13 17 Tl 0.58929196417254 0.35704412681791 0.08438760630041 204.383 > 17 18 Tl 0.58929196417254 0.85704412681791 0.08438760630041 204.383 > 17 19 Tl 0.58929196417254 0.35704412681791 0.58438760630041 204.383 > 17 20 Tl 0.58929196417254 0.85704412681791 0.58438760630041 204.383 > 17 21 Tl 0.76527812071401 0.25469577167291 0.26726623488255 204.383 > 21 22 Tl 0.76527812071401 0.75469577167291 0.26726623488255 204.383 > 21 23 Tl 0.76527812071401 0.25469577167291 0.76726623488255 204.383 > 21 24 Tl 0.76527812071401 0.75469577167291 0.76726623488255 204.383 > 21 25 Tl 0.78810527324134 0.49501237020406 0.24322751362301 204.383 > 25 26 Tl 0.78810527324134 0.99501237020406 0.24322751362301 204.383 > 25 27 Tl 0.78810527324134 0.49501237020406 0.74322751362301 204.383 > 25 28 Tl 0.78810527324134 0.99501237020406 0.74322751362301 204.383 > 25 29 Tl 0.23472187928599 0.00469577167291 0.48273376511745 204.383 > 29 30 Tl 0.23472187928599 0.50469577167291 0.48273376511745 204.383 > 29 31 Tl 0.23472187928599 0.00469577167291 0.98273376511745 204.383 > 29 32 Tl 0.23472187928599 0.50469577167291 0.98273376511745 204.383 > 29 33 Tl 0.78810527324134 0.25498762979594 0.49322751362301 204.383 > 33 34 Tl 0.78810527324134 0.75498762979594 0.49322751362301 204.383 > 33 35 Tl 0.78810527324134 0.25498762979594 0.99322751362301 204.383 > 33 36 Tl 0.78810527324134 0.75498762979594 0.99322751362301 204.383 > 33 37 Tl 0.21189472675866 0.24501237020406 0.00677248637699 204.383 > 37 38 Tl 0.21189472675866 0.74501237020406 0.00677248637699 204.383 > 37 39 Tl 0.21189472675866 0.24501237020406 0.50677248637699 204.383 > 37 40 Tl 0.21189472675866 0.74501237020406 0.50677248637699 204.383 > 37 41 Tl 0.23472187928599 0.24530422832709 0.23273376511745 204.383 > 41 42 Tl 0.23472187928599 0.74530422832709 0.23273376511745 204.383 > 41 43 Tl 0.23472187928599 0.24530422832709 0.73273376511745 204.383 > 41 44 Tl 0.23472187928599 0.74530422832709 0.73273376511745 204.383 > 41 45 Tl 0.58929196417254 0.39295587318209 0.33438760630041 204.383 > 45 46 Tl 0.58929196417254 0.89295587318209 0.33438760630041 204.383 > 45 47 Tl 0.58929196417254 0.39295587318209 0.83438760630041 204.383 > 45 48 Tl 0.58929196417254 0.89295587318209 0.83438760630041 204.383 > 45 49 Ag 0.09486476577739 0.41501134481779 0.08822007468172 107.868 > 49 50 Ag 0.09486476577739 0.91501134481779 0.08822007468172 107.868 > 49 51 Ag 0.09486476577739 0.41501134481779 0.58822007468172 107.868 > 49 52 Ag 0.09486476577739 0.91501134481779 0.58822007468172 107.868 > 49 53 Ag 0.90513523422261 0.08498865518221 0.41177992531828 107.868 > 53 54 Ag 0.90513523422261 0.58498865518221 0.41177992531828 107.868 > 53 55 Ag 0.90513523422261 0.08498865518221 0.91177992531828 107.868 > 53 56 Ag 0.90513523422261 0.58498865518221 0.91177992531828 107.868 > 53 57 Ag 0.09486476577739 0.33498865518221 0.33822007468172 107.868 > 57 58 Ag 0.09486476577739 0.83498865518221 0.33822007468172 107.868 > 57 59 Ag 0.09486476577739 0.33498865518221 0.83822007468172 107.868 > 57 60 Ag 0.09486476577739 0.83498865518221 0.83822007468172 107.868 > 57 61 Ag 0.90513523422261 0.16501134481779 0.16177992531828 107.868 > 61 62 Ag 0.90513523422261 0.66501134481779 0.16177992531828 107.868 > 61 63 Ag 0.90513523422261 0.16501134481779 0.66177992531828 107.868 > 61 64 Ag 0.90513523422261 0.66501134481779 0.66177992531828 107.868 > 61 65 Te 0.62436126738551 0.11492668102761 0.34438834604387 127.600 > 65 66 Te 0.62436126738551 0.61492668102761 0.34438834604387 127.600 > 65 67 Te 0.62436126738551 0.11492668102761 0.84438834604387 127.600 > 65 68 Te 0.62436126738551 0.61492668102761 0.84438834604387 127.600 > 65 69 Te 0.37563873261449 0.38507331897239 0.15561165395613 127.600 > 69 70 Te 0.37563873261449 0.88507331897239 0.15561165395613 127.600 > 69 71 Te 0.37563873261449 0.38507331897239 0.65561165395613 127.600 > 69 72 Te 0.37563873261449 0.88507331897239 0.65561165395613 127.600 > 69 73 Te 0.62436126738551 0.13507331897239 0.09438834604387 127.600 > 73 74 Te 0.62436126738551 0.63507331897239 0.09438834604387 127.600 > 73 75 Te 0.62436126738551 0.13507331897239 0.59438834604387 127.600 > 73 76 Te 0.62436126738551 0.63507331897239 0.59438834604387 127.600 > 73 77 Te 0.37563873261449 0.36492668102761 0.40561165395613 127.600 > 77 78 Te 0.37563873261449 0.86492668102761 0.40561165395613 127.600 > 77 79 Te 0.37563873261449 0.36492668102761 0.90561165395613 127.600 > 77 80 Te 0.37563873261449 0.86492668102761 0.90561165395613 127.600 > 77 81 Te 0.04235770762761 0.11171836593437 0.07440279037047 127.600 > 81 82 Te 0.04235770762761 0.61171836593437 0.07440279037047 127.600 > 81 83 Te 0.04235770762761 0.11171836593437 0.57440279037047 127.600 > 81 84 Te 0.04235770762761 0.61171836593437 0.57440279037047 127.600 > 81 85 Te 0.95764229237239 0.36171836593437 0.17559720962954 127.600 > 85 86 Te 0.95764229237239 0.86171836593437 0.17559720962954 127.600 > 85 87 Te 0.95764229237239 0.36171836593437 0.67559720962954 127.600 > 85 88 Te 0.95764229237239 0.86171836593437 0.67559720962954 127.600 > 85 89 Te 0.04235770762761 0.13828163406563 0.32440279037046 127.600 > 89 90 Te 0.04235770762761 0.63828163406563 0.32440279037046 127.600 > 89 91 Te 0.04235770762761 0.13828163406563 0.82440279037046 127.600 > 89 92 Te 0.04235770762761 0.63828163406563 0.82440279037046 127.600 > 89 93 Te 0.95764229237239 0.38828163406563 0.42559720962954 127.600 > 93 94 Te 0.95764229237239 0.88828163406563 0.42559720962954 127.600 > 93 95 Te 0.95764229237239 0.38828163406563 0.92559720962954 127.600 > 93 96 Te 0.95764229237239 0.88828163406563 0.92559720962954 127.600 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 21.9553754 0.0000000 0.3359787 0.0000000 21.5409923 0.0000000 0.3359764 0.0000000 21.6095553 -------------------------- Born effective charges -------------------------- 1 Tl 2.3213179 -0.6501979 0.2501648 -0.3453718 1.8413779 -0.0321282 0.2428592 -0.1765563 2.1464193 2 Tl 2.3213179 0.6501979 0.2501648 0.3453718 1.8413779 0.0321282 0.2428592 0.1765563 2.1464193 3 Tl 1.9824595 -0.2773134 -0.2105033 -0.2462462 2.2057910 0.2155367 -0.0133456 0.1983807 2.6925861 4 Tl 2.6677465 -0.0414300 -0.0503165 -0.1548647 1.8684081 -0.2907207 -0.2464506 -0.2106634 2.3481757 5 Tl 2.3213179 -0.6501979 0.2501648 -0.3453718 1.8413779 -0.0321282 0.2428592 -0.1765563 2.1464193 6 Tl 2.6677465 0.0414300 -0.0503165 0.1548647 1.8684081 0.2907207 -0.2464506 0.2106634 2.3481757 7 Tl 1.9824595 -0.2773134 -0.2105033 -0.2462462 2.2057910 0.2155367 -0.0133456 0.1983807 2.6925861 8 Tl 2.6677465 -0.0414300 -0.0503165 -0.1548647 1.8684081 -0.2907207 -0.2464506 -0.2106634 2.3481757 9 Tl 1.9824595 0.2773134 -0.2105033 0.2462462 2.2057910 -0.2155367 -0.0133456 -0.1983807 2.6925861 10 Tl 1.9824595 0.2773134 -0.2105033 0.2462462 2.2057910 -0.2155367 -0.0133456 -0.1983807 2.6925861 11 Tl 2.6677465 0.0414300 -0.0503165 0.1548647 1.8684081 0.2907207 -0.2464506 0.2106634 2.3481757 12 Tl 2.3213179 0.6501979 0.2501648 0.3453718 1.8413779 0.0321282 0.2428592 0.1765563 2.1464193 13 Ag 0.8845745 -0.0846913 -0.0128787 0.0249806 0.8548117 -0.1725614 -0.1493697 -0.2061930 1.2245052 14 Ag 0.8845745 -0.0846913 -0.0128787 0.0249806 0.8548117 -0.1725614 -0.1493697 -0.2061930 1.2245052 15 Ag 0.8845745 0.0846913 -0.0128787 -0.0249806 0.8548117 0.1725614 -0.1493697 0.2061930 1.2245052 16 Ag 0.8845745 0.0846913 -0.0128787 -0.0249806 0.8548117 0.1725614 -0.1493697 0.2061930 1.2245052 17 Te -3.8384013 -0.2653342 0.0784065 -0.2261646 -3.1325741 -0.0733986 0.1399467 -0.1790124 -4.3131419 18 Te -3.8384013 -0.2653342 0.0784065 -0.2261646 -3.1325741 -0.0733986 0.1399467 -0.1790124 -4.3131419 19 Te -3.8384013 0.2653342 0.0784065 0.2261646 -3.1325741 0.0733986 0.1399467 0.1790124 -4.3131419 20 Te -3.8384013 0.2653342 0.0784065 0.2261646 -3.1325741 0.0733986 0.1399467 0.1790124 -4.3131419 21 Te -4.0176971 -0.4139260 -0.0548727 -0.1158901 -3.6378145 -0.1928808 0.0263601 0.0563838 -4.0985444 22 Te -4.0176971 0.4139260 -0.0548727 0.1158901 -3.6378145 0.1928808 0.0263601 -0.0563838 -4.0985444 23 Te -4.0176971 0.4139260 -0.0548727 0.1158901 -3.6378145 0.1928808 0.0263601 -0.0563838 -4.0985444 24 Te -4.0176971 -0.4139260 -0.0548727 -0.1158901 -3.6378145 -0.1928808 0.0263601 0.0563838 -4.0985444 ---------------------------------------------------------------------------- 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] [-0.0044 0.0000 0.0090] [ 0.0044 0.0000 -0.0090] Computing fc3[ 9, 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] [-0.0044 0.0000 0.0090] [ 0.0044 0.0000 -0.0090] Computing fc3[ 13, 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] [-0.0044 0.0000 0.0090] [ 0.0044 0.0000 -0.0090] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0044 0.0000 0.0090] [ 0.0044 0.0000 -0.0090] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0044 0.0000 0.0090] [ 0.0044 0.0000 -0.0090] Computing fc3[ 81, 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] [-0.0044 0.0000 0.0090] [ 0.0044 0.0000 -0.0090] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:21:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:21:58]------------------------- 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 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.957180119597083 0.000000000000000 0.000000000000000 b 0.000000000000000 7.384475180000000 0.000000000000000 c -4.258581620634581 0.000000000000000 8.718032705604946 Atomic positions (fractional): 1 Tl 0.41070803582747 0.28591174636418 0.83122478739919 204.383 2 Tl 0.41070803582747 0.21408825363582 0.33122478739919 204.383 3 Tl 0.21189472675866 0.00997525959188 0.51354497275397 204.383 4 Tl 0.76527812071401 0.99060845665417 0.03453246976510 204.383 5 Tl 0.58929196417254 0.71408825363582 0.16877521260081 204.383 6 Tl 0.76527812071401 0.50939154334583 0.53453246976510 204.383 7 Tl 0.78810527324134 0.99002474040812 0.48645502724603 204.383 8 Tl 0.23472187928599 0.00939154334583 0.96546753023490 204.383 9 Tl 0.78810527324134 0.50997525959188 0.98645502724603 204.383 10 Tl 0.21189472675866 0.49002474040812 0.01354497275397 204.383 11 Tl 0.23472187928599 0.49060845665417 0.46546753023490 204.383 12 Tl 0.58929196417254 0.78591174636418 0.66877521260081 204.383 13 Ag 0.09486476577739 0.83002268963558 0.17644014936344 107.868 14 Ag 0.90513523422261 0.16997731036442 0.82355985063656 107.868 15 Ag 0.09486476577739 0.66997731036442 0.67644014936344 107.868 16 Ag 0.90513523422261 0.33002268963558 0.32355985063656 107.868 17 Te 0.62436126738551 0.22985336205523 0.68877669208775 127.600 18 Te 0.37563873261449 0.77014663794477 0.31122330791225 127.600 19 Te 0.62436126738551 0.27014663794477 0.18877669208775 127.600 20 Te 0.37563873261449 0.72985336205523 0.81122330791225 127.600 21 Te 0.04235770762761 0.22343673186874 0.14880558074093 127.600 22 Te 0.95764229237239 0.72343673186874 0.35119441925907 127.600 23 Te 0.04235770762761 0.27656326813126 0.64880558074093 127.600 24 Te 0.95764229237239 0.77656326813126 0.85119441925907 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.957180119597083 0.000000000000000 0.000000000000000 b 0.000000000000000 14.768950360000000 0.000000000000000 c -8.517163241269161 0.000000000000000 17.436065411209892 Atomic positions (fractional): 1 Tl 0.41070803582747 0.14295587318209 0.41561239369959 204.383 > 1 2 Tl 0.41070803582747 0.64295587318209 0.41561239369959 204.383 > 1 3 Tl 0.41070803582747 0.14295587318209 0.91561239369959 204.383 > 1 4 Tl 0.41070803582747 0.64295587318209 0.91561239369959 204.383 > 1 5 Tl 0.41070803582747 0.10704412681791 0.16561239369959 204.383 > 5 6 Tl 0.41070803582747 0.60704412681791 0.16561239369959 204.383 > 5 7 Tl 0.41070803582747 0.10704412681791 0.66561239369959 204.383 > 5 8 Tl 0.41070803582747 0.60704412681791 0.66561239369959 204.383 > 5 9 Tl 0.21189472675866 0.00498762979594 0.25677248637699 204.383 > 9 10 Tl 0.21189472675866 0.50498762979594 0.25677248637699 204.383 > 9 11 Tl 0.21189472675866 0.00498762979594 0.75677248637699 204.383 > 9 12 Tl 0.21189472675866 0.50498762979594 0.75677248637699 204.383 > 9 13 Tl 0.76527812071401 0.49530422832709 0.01726623488255 204.383 > 13 14 Tl 0.76527812071401 0.99530422832709 0.01726623488255 204.383 > 13 15 Tl 0.76527812071401 0.49530422832709 0.51726623488255 204.383 > 13 16 Tl 0.76527812071401 0.99530422832709 0.51726623488255 204.383 > 13 17 Tl 0.58929196417254 0.35704412681791 0.08438760630041 204.383 > 17 18 Tl 0.58929196417254 0.85704412681791 0.08438760630041 204.383 > 17 19 Tl 0.58929196417254 0.35704412681791 0.58438760630041 204.383 > 17 20 Tl 0.58929196417254 0.85704412681791 0.58438760630041 204.383 > 17 21 Tl 0.76527812071401 0.25469577167291 0.26726623488255 204.383 > 21 22 Tl 0.76527812071401 0.75469577167291 0.26726623488255 204.383 > 21 23 Tl 0.76527812071401 0.25469577167291 0.76726623488255 204.383 > 21 24 Tl 0.76527812071401 0.75469577167291 0.76726623488255 204.383 > 21 25 Tl 0.78810527324134 0.49501237020406 0.24322751362301 204.383 > 25 26 Tl 0.78810527324134 0.99501237020406 0.24322751362301 204.383 > 25 27 Tl 0.78810527324134 0.49501237020406 0.74322751362301 204.383 > 25 28 Tl 0.78810527324134 0.99501237020406 0.74322751362301 204.383 > 25 29 Tl 0.23472187928599 0.00469577167291 0.48273376511745 204.383 > 29 30 Tl 0.23472187928599 0.50469577167291 0.48273376511745 204.383 > 29 31 Tl 0.23472187928599 0.00469577167291 0.98273376511745 204.383 > 29 32 Tl 0.23472187928599 0.50469577167291 0.98273376511745 204.383 > 29 33 Tl 0.78810527324134 0.25498762979594 0.49322751362301 204.383 > 33 34 Tl 0.78810527324134 0.75498762979594 0.49322751362301 204.383 > 33 35 Tl 0.78810527324134 0.25498762979594 0.99322751362301 204.383 > 33 36 Tl 0.78810527324134 0.75498762979594 0.99322751362301 204.383 > 33 37 Tl 0.21189472675866 0.24501237020406 0.00677248637699 204.383 > 37 38 Tl 0.21189472675866 0.74501237020406 0.00677248637699 204.383 > 37 39 Tl 0.21189472675866 0.24501237020406 0.50677248637699 204.383 > 37 40 Tl 0.21189472675866 0.74501237020406 0.50677248637699 204.383 > 37 41 Tl 0.23472187928599 0.24530422832709 0.23273376511745 204.383 > 41 42 Tl 0.23472187928599 0.74530422832709 0.23273376511745 204.383 > 41 43 Tl 0.23472187928599 0.24530422832709 0.73273376511745 204.383 > 41 44 Tl 0.23472187928599 0.74530422832709 0.73273376511745 204.383 > 41 45 Tl 0.58929196417254 0.39295587318209 0.33438760630041 204.383 > 45 46 Tl 0.58929196417254 0.89295587318209 0.33438760630041 204.383 > 45 47 Tl 0.58929196417254 0.39295587318209 0.83438760630041 204.383 > 45 48 Tl 0.58929196417254 0.89295587318209 0.83438760630041 204.383 > 45 49 Ag 0.09486476577739 0.41501134481779 0.08822007468172 107.868 > 49 50 Ag 0.09486476577739 0.91501134481779 0.08822007468172 107.868 > 49 51 Ag 0.09486476577739 0.41501134481779 0.58822007468172 107.868 > 49 52 Ag 0.09486476577739 0.91501134481779 0.58822007468172 107.868 > 49 53 Ag 0.90513523422261 0.08498865518221 0.41177992531828 107.868 > 53 54 Ag 0.90513523422261 0.58498865518221 0.41177992531828 107.868 > 53 55 Ag 0.90513523422261 0.08498865518221 0.91177992531828 107.868 > 53 56 Ag 0.90513523422261 0.58498865518221 0.91177992531828 107.868 > 53 57 Ag 0.09486476577739 0.33498865518221 0.33822007468172 107.868 > 57 58 Ag 0.09486476577739 0.83498865518221 0.33822007468172 107.868 > 57 59 Ag 0.09486476577739 0.33498865518221 0.83822007468172 107.868 > 57 60 Ag 0.09486476577739 0.83498865518221 0.83822007468172 107.868 > 57 61 Ag 0.90513523422261 0.16501134481779 0.16177992531828 107.868 > 61 62 Ag 0.90513523422261 0.66501134481779 0.16177992531828 107.868 > 61 63 Ag 0.90513523422261 0.16501134481779 0.66177992531828 107.868 > 61 64 Ag 0.90513523422261 0.66501134481779 0.66177992531828 107.868 > 61 65 Te 0.62436126738551 0.11492668102761 0.34438834604387 127.600 > 65 66 Te 0.62436126738551 0.61492668102761 0.34438834604387 127.600 > 65 67 Te 0.62436126738551 0.11492668102761 0.84438834604387 127.600 > 65 68 Te 0.62436126738551 0.61492668102761 0.84438834604387 127.600 > 65 69 Te 0.37563873261449 0.38507331897239 0.15561165395613 127.600 > 69 70 Te 0.37563873261449 0.88507331897239 0.15561165395613 127.600 > 69 71 Te 0.37563873261449 0.38507331897239 0.65561165395613 127.600 > 69 72 Te 0.37563873261449 0.88507331897239 0.65561165395613 127.600 > 69 73 Te 0.62436126738551 0.13507331897239 0.09438834604387 127.600 > 73 74 Te 0.62436126738551 0.63507331897239 0.09438834604387 127.600 > 73 75 Te 0.62436126738551 0.13507331897239 0.59438834604387 127.600 > 73 76 Te 0.62436126738551 0.63507331897239 0.59438834604387 127.600 > 73 77 Te 0.37563873261449 0.36492668102761 0.40561165395613 127.600 > 77 78 Te 0.37563873261449 0.86492668102761 0.40561165395613 127.600 > 77 79 Te 0.37563873261449 0.36492668102761 0.90561165395613 127.600 > 77 80 Te 0.37563873261449 0.86492668102761 0.90561165395613 127.600 > 77 81 Te 0.04235770762761 0.11171836593437 0.07440279037047 127.600 > 81 82 Te 0.04235770762761 0.61171836593437 0.07440279037047 127.600 > 81 83 Te 0.04235770762761 0.11171836593437 0.57440279037047 127.600 > 81 84 Te 0.04235770762761 0.61171836593437 0.57440279037047 127.600 > 81 85 Te 0.95764229237239 0.36171836593437 0.17559720962954 127.600 > 85 86 Te 0.95764229237239 0.86171836593437 0.17559720962954 127.600 > 85 87 Te 0.95764229237239 0.36171836593437 0.67559720962954 127.600 > 85 88 Te 0.95764229237239 0.86171836593437 0.67559720962954 127.600 > 85 89 Te 0.04235770762761 0.13828163406563 0.32440279037046 127.600 > 89 90 Te 0.04235770762761 0.63828163406563 0.32440279037046 127.600 > 89 91 Te 0.04235770762761 0.13828163406563 0.82440279037046 127.600 > 89 92 Te 0.04235770762761 0.63828163406563 0.82440279037046 127.600 > 89 93 Te 0.95764229237239 0.38828163406563 0.42559720962954 127.600 > 93 94 Te 0.95764229237239 0.88828163406563 0.42559720962954 127.600 > 93 95 Te 0.95764229237239 0.38828163406563 0.92559720962954 127.600 > 93 96 Te 0.95764229237239 0.88828163406563 0.92559720962954 127.600 > 93 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 21.9553754 0.0000000 0.3359787 0.0000000 21.5409923 0.0000000 0.3359764 0.0000000 21.6095553 -------------------------- Born effective charges -------------------------- 1 Tl 2.3213179 -0.6501979 0.2501648 -0.3453718 1.8413779 -0.0321282 0.2428592 -0.1765563 2.1464193 2 Tl 2.3213179 0.6501979 0.2501648 0.3453718 1.8413779 0.0321282 0.2428592 0.1765563 2.1464193 3 Tl 1.9824595 -0.2773134 -0.2105033 -0.2462462 2.2057910 0.2155367 -0.0133456 0.1983807 2.6925861 4 Tl 2.6677465 -0.0414300 -0.0503165 -0.1548647 1.8684081 -0.2907207 -0.2464506 -0.2106634 2.3481757 5 Tl 2.3213179 -0.6501979 0.2501648 -0.3453718 1.8413779 -0.0321282 0.2428592 -0.1765563 2.1464193 6 Tl 2.6677465 0.0414300 -0.0503165 0.1548647 1.8684081 0.2907207 -0.2464506 0.2106634 2.3481757 7 Tl 1.9824595 -0.2773134 -0.2105033 -0.2462462 2.2057910 0.2155367 -0.0133456 0.1983807 2.6925861 8 Tl 2.6677465 -0.0414300 -0.0503165 -0.1548647 1.8684081 -0.2907207 -0.2464506 -0.2106634 2.3481757 9 Tl 1.9824595 0.2773134 -0.2105033 0.2462462 2.2057910 -0.2155367 -0.0133456 -0.1983807 2.6925861 10 Tl 1.9824595 0.2773134 -0.2105033 0.2462462 2.2057910 -0.2155367 -0.0133456 -0.1983807 2.6925861 11 Tl 2.6677465 0.0414300 -0.0503165 0.1548647 1.8684081 0.2907207 -0.2464506 0.2106634 2.3481757 12 Tl 2.3213179 0.6501979 0.2501648 0.3453718 1.8413779 0.0321282 0.2428592 0.1765563 2.1464193 13 Ag 0.8845745 -0.0846913 -0.0128787 0.0249806 0.8548117 -0.1725614 -0.1493697 -0.2061930 1.2245052 14 Ag 0.8845745 -0.0846913 -0.0128787 0.0249806 0.8548117 -0.1725614 -0.1493697 -0.2061930 1.2245052 15 Ag 0.8845745 0.0846913 -0.0128787 -0.0249806 0.8548117 0.1725614 -0.1493697 0.2061930 1.2245052 16 Ag 0.8845745 0.0846913 -0.0128787 -0.0249806 0.8548117 0.1725614 -0.1493697 0.2061930 1.2245052 17 Te -3.8384013 -0.2653342 0.0784065 -0.2261646 -3.1325741 -0.0733986 0.1399467 -0.1790124 -4.3131419 18 Te -3.8384013 -0.2653342 0.0784065 -0.2261646 -3.1325741 -0.0733986 0.1399467 -0.1790124 -4.3131419 19 Te -3.8384013 0.2653342 0.0784065 0.2261646 -3.1325741 0.0733986 0.1399467 0.1790124 -4.3131419 20 Te -3.8384013 0.2653342 0.0784065 0.2261646 -3.1325741 0.0733986 0.1399467 0.1790124 -4.3131419 21 Te -4.0176971 -0.4139260 -0.0548727 -0.1158901 -3.6378145 -0.1928808 0.0263601 0.0563838 -4.0985444 22 Te -4.0176971 0.4139260 -0.0548727 0.1158901 -3.6378145 0.1928808 0.0263601 -0.0563838 -4.0985444 23 Te -4.0176971 0.4139260 -0.0548727 0.1158901 -3.6378145 0.1928808 0.0263601 -0.0563838 -4.0985444 24 Te -4.0176971 -0.4139260 -0.0548727 -0.1158901 -3.6378145 -0.1928808 0.0263601 0.0563838 -4.0985444 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- 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 7 6 ] 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: 0.47, Number of G-points: 299, Lambda: 0.23 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/64) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 64 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 0.623 ( 0.000 0.000 0.000) 0.000 0.696 ( 0.000 0.000 0.000) 0.000 0.710 ( 0.000 0.000 0.000) 0.000 0.757 ( 0.000 0.000 0.000) 0.000 0.775 ( 0.000 0.000 0.000) 0.000 0.827 ( 0.000 0.000 0.000) 0.000 0.851 ( 0.000 0.000 0.000) 0.000 0.856 ( 0.000 0.000 0.000) 0.000 0.911 ( 0.000 0.000 0.000) 0.000 0.920 ( 0.000 0.000 0.000) 0.000 0.937 ( 0.000 0.000 0.000) 0.000 0.988 ( 0.000 0.000 0.000) 0.000 1.019 ( 0.000 0.000 0.000) 0.000 1.040 ( 0.000 0.000 0.000) 0.000 1.042 ( 0.000 0.000 0.000) 0.000 1.066 ( 0.000 0.000 0.000) 0.000 1.077 ( 0.000 0.000 0.000) 0.000 1.111 ( 0.000 0.000 0.000) 0.000 1.176 ( 0.000 0.000 0.000) 0.000 1.199 ( 0.000 0.000 0.000) 0.000 1.200 ( 0.000 0.000 0.000) 0.000 1.206 ( 0.000 0.000 0.000) 0.000 1.221 ( 0.000 0.000 0.000) 0.000 1.223 ( 0.000 0.000 0.000) 0.000 1.348 ( 0.000 0.000 0.000) 0.000 1.370 ( 0.000 0.000 0.000) 0.000 1.398 ( 0.000 0.000 0.000) 0.000 1.408 ( 0.000 0.000 0.000) 0.000 1.429 ( 0.000 0.000 0.000) 0.000 1.487 ( 0.000 0.000 0.000) 0.000 1.496 ( 0.000 0.000 0.000) 0.000 1.542 ( 0.000 0.000 0.000) 0.000 1.545 ( 0.000 0.000 0.000) 0.000 1.625 ( 0.000 0.000 0.000) 0.000 1.657 ( 0.000 0.000 0.000) 0.000 1.674 ( 0.000 0.000 0.000) 0.000 1.681 ( 0.000 0.000 0.000) 0.000 1.719 ( 0.000 0.000 0.000) 0.000 1.799 ( 0.000 0.000 0.000) 0.000 1.957 ( 0.000 0.000 0.000) 0.000 1.963 ( 0.000 0.000 0.000) 0.000 1.988 ( 0.000 0.000 0.000) 0.000 2.006 ( 0.000 0.000 0.000) 0.000 2.022 ( 0.000 0.000 0.000) 0.000 2.065 ( 0.000 0.000 0.000) 0.000 2.111 ( 0.000 0.000 0.000) 0.000 2.133 ( 0.000 0.000 0.000) 0.000 2.164 ( 0.000 0.000 0.000) 0.000 2.232 ( 0.000 0.000 0.000) 0.000 2.285 ( 0.000 0.000 0.000) 0.000 2.427 ( 0.000 0.000 0.000) 0.000 2.487 ( 0.000 0.000 0.000) 0.000 2.519 ( 0.000 0.000 0.000) 0.000 2.551 ( 0.000 0.000 0.000) 0.000 2.570 ( 0.000 0.000 0.000) 0.000 2.721 ( 0.000 0.000 0.000) 0.000 2.891 ( 0.000 0.000 0.000) 0.000 2.916 ( 0.000 0.000 0.000) 0.000 3.059 ( 0.000 0.000 0.000) 0.000 3.221 ( 0.000 0.000 0.000) 0.000 3.385 ( 0.000 0.000 0.000) 0.000 3.477 ( 0.000 0.000 0.000) 0.000 3.496 ( 0.000 0.000 0.000) 0.000 3.558 ( 0.000 0.000 0.000) 0.000 3.680 ( 0.000 0.000 0.000) 0.000 3.701 ( 0.000 0.000 0.000) 0.000 3.714 ( 0.000 0.000 0.000) 0.000 3.768 ( 0.000 0.000 0.000) 0.000 3.783 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/64) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.108 ( 5.634 0.000 1.333) 5.789 0.222 ( 10.072 0.000 3.867) 10.788 0.366 ( 12.983 0.000 9.903) 16.328 0.616 ( -1.364 0.000 0.223) 1.382 0.628 ( -3.441 0.000 -1.300) 3.678 0.731 ( -0.652 0.000 0.128) 0.665 0.756 ( 0.412 0.000 0.382) 0.562 0.771 ( 0.181 0.000 -0.657) 0.681 0.791 ( -4.604 0.000 -1.981) 5.013 0.823 ( -0.981 0.000 -1.253) 1.591 0.871 ( -0.059 0.000 2.002) 2.003 0.894 ( -0.597 0.000 2.194) 2.274 0.929 ( 1.378 0.000 -3.074) 3.369 0.963 ( 1.252 0.000 -0.398) 1.314 0.982 ( -1.351 0.000 1.616) 2.106 1.004 ( -0.780 0.000 -0.036) 0.781 1.035 ( -0.170 0.000 -0.695) 0.716 1.041 ( 1.050 0.000 -2.053) 2.307 1.051 ( 1.228 0.000 -2.307) 2.614 1.105 ( 0.427 0.000 1.541) 1.599 1.148 ( -0.016 0.000 -0.228) 0.229 1.159 ( 0.872 0.000 2.928) 3.056 1.163 ( -2.123 0.000 2.248) 3.092 1.223 ( -0.756 0.000 2.445) 2.559 1.225 ( 0.582 0.000 -0.003) 0.582 1.235 ( 1.666 0.000 0.797) 1.846 1.291 ( 4.434 0.000 0.742) 4.496 1.329 ( -1.855 0.000 0.411) 1.900 1.366 ( -0.169 0.000 -1.146) 1.159 1.375 ( -1.333 0.000 -2.118) 2.503 1.422 ( -0.816 0.000 -0.688) 1.067 1.425 ( -1.665 0.000 1.312) 2.120 1.494 ( 1.284 0.000 -1.015) 1.637 1.499 ( 1.411 0.000 -0.496) 1.495 1.550 ( 0.211 0.000 0.494) 0.538 1.565 ( 1.495 0.000 0.361) 1.538 1.638 ( 1.881 0.000 -0.716) 2.013 1.649 ( -2.244 0.000 -3.792) 4.406 1.676 ( -0.452 0.000 -0.797) 0.916 1.684 ( 1.893 0.000 1.440) 2.379 1.740 ( 0.452 0.000 0.763) 0.887 1.912 ( -4.884 0.000 1.143) 5.016 1.938 ( -2.556 0.000 1.637) 3.035 1.969 ( -0.031 0.000 1.224) 1.225 1.984 ( 0.738 0.000 -1.943) 2.079 1.994 ( -0.788 0.000 1.325) 1.541 2.006 ( -0.279 0.000 -0.900) 0.942 2.072 ( 0.684 0.000 0.363) 0.774 2.130 ( -0.160 0.000 -0.260) 0.305 2.134 ( 1.425 0.000 -0.542) 1.525 2.221 ( -0.352 0.000 -1.383) 1.427 2.302 ( 1.932 0.000 -0.470) 1.989 2.310 ( -1.006 0.000 1.730) 2.001 2.415 ( -2.174 0.000 2.614) 3.400 2.472 ( -0.355 0.000 -2.143) 2.172 2.534 ( 1.695 0.000 -1.166) 2.057 2.548 ( -0.576 0.000 0.536) 0.787 2.568 ( 0.061 0.000 -0.424) 0.428 2.749 ( 0.545 0.000 -1.664) 1.751 2.916 ( 1.660 0.000 1.389) 2.164 2.921 ( 0.358 0.000 0.186) 0.403 3.213 ( -0.782 0.000 0.314) 0.842 3.265 ( -1.604 0.000 2.421) 2.904 3.372 ( -0.229 0.000 -1.886) 1.900 3.481 ( -1.394 0.000 3.477) 3.746 3.497 ( 1.129 0.000 -2.132) 2.413 3.549 ( -0.630 0.000 -0.488) 0.797 3.694 ( 1.459 0.000 -0.255) 1.481 3.697 ( -0.355 0.000 0.034) 0.357 3.766 ( -0.020 0.000 -0.351) 0.351 3.791 ( 0.721 0.000 0.046) 0.722 3.823 ( -0.447 0.000 -0.415) 0.610 ======================= Grid point 2 (3/64) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.214 ( 3.794 0.000 0.971) 3.916 0.432 ( 9.921 0.000 1.943) 10.109 0.550 ( -2.928 0.000 -0.960) 3.082 0.571 ( -2.572 0.000 8.118) 8.516 0.602 ( 0.149 0.000 -0.418) 0.444 0.655 ( -2.425 0.000 -7.086) 7.489 0.693 ( -2.775 0.000 0.843) 2.901 0.783 ( 1.337 0.000 0.184) 1.349 0.786 ( -0.362 0.000 0.018) 0.362 0.834 ( 2.743 0.000 2.309) 3.586 0.876 ( -0.758 0.000 1.362) 1.559 0.917 ( 1.428 0.000 0.707) 1.594 0.943 ( 2.034 0.000 -1.542) 2.552 0.958 ( -0.328 0.000 -0.784) 0.850 0.983 ( 0.228 0.000 0.889) 0.918 1.012 ( 0.401 0.000 0.222) 0.458 1.022 ( -0.702 0.000 -0.182) 0.725 1.027 ( -0.869 0.000 -1.949) 2.134 1.059 ( 1.162 0.000 -1.384) 1.807 1.085 ( -0.502 0.000 -0.906) 1.035 1.143 ( -1.149 0.000 0.817) 1.409 1.201 ( 0.836 0.000 1.932) 2.105 1.202 ( 2.044 0.000 2.519) 3.245 1.227 ( -0.346 0.000 0.946) 1.008 1.254 ( 2.641 0.000 0.112) 2.643 1.270 ( 0.522 0.000 1.554) 1.639 1.291 ( -1.619 0.000 -1.127) 1.973 1.304 ( -2.836 0.000 0.310) 2.853 1.348 ( -1.900 0.000 -1.752) 2.584 1.357 ( -0.275 0.000 0.224) 0.355 1.396 ( -0.515 0.000 -1.337) 1.432 1.418 ( 1.314 0.000 2.091) 2.470 1.483 ( -1.745 0.000 -3.402) 3.823 1.511 ( 0.579 0.000 -0.126) 0.593 1.557 ( 0.166 0.000 1.272) 1.283 1.587 ( 0.604 0.000 0.014) 0.605 1.614 ( 0.802 0.000 -0.059) 0.804 1.650 ( -1.176 0.000 -1.517) 1.920 1.675 ( 2.371 0.000 -0.948) 2.553 1.728 ( 0.793 0.000 1.267) 1.495 1.757 ( 1.330 0.000 -0.327) 1.370 1.831 ( -3.452 0.000 0.228) 3.459 1.918 ( -0.026 0.000 0.331) 0.332 1.951 ( -2.259 0.000 -0.348) 2.286 1.985 ( -1.321 0.000 3.317) 3.570 1.996 ( 1.637 0.000 -3.398) 3.772 2.013 ( 0.754 0.000 0.971) 1.230 2.089 ( 0.499 0.000 0.247) 0.557 2.126 ( -0.099 0.000 -0.114) 0.151 2.145 ( 0.437 0.000 -0.415) 0.602 2.197 ( -0.842 0.000 -0.953) 1.272 2.306 ( -0.063 0.000 -0.090) 0.110 2.333 ( 0.800 0.000 0.837) 1.158 2.407 ( -1.166 0.000 2.624) 2.871 2.444 ( 0.024 0.000 -2.659) 2.659 2.540 ( -0.509 0.000 0.246) 0.565 2.549 ( 0.649 0.000 -0.446) 0.788 2.566 ( 0.056 0.000 -0.263) 0.269 2.746 ( 0.109 0.000 -0.427) 0.440 2.929 ( 0.226 0.000 0.096) 0.245 2.955 ( 0.975 0.000 0.816) 1.272 3.204 ( -0.360 0.000 0.176) 0.400 3.258 ( -0.430 0.000 0.299) 0.523 3.353 ( -0.237 0.000 -0.817) 0.850 3.484 ( -0.702 0.000 1.634) 1.778 3.497 ( 0.485 0.000 -1.126) 1.226 3.535 ( -0.384 0.000 -0.135) 0.407 3.692 ( -0.121 0.000 0.010) 0.122 3.718 ( 1.009 0.000 -0.217) 1.032 3.763 ( 0.001 0.000 -0.247) 0.247 3.803 ( 0.388 0.000 0.044) 0.390 3.810 ( -0.670 0.000 0.198) 0.698 ======================= Grid point 5 (4/64) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.179 ( 0.000 9.038 0.000) 9.038 0.247 ( 0.000 12.296 0.000) 12.296 0.350 ( 0.000 16.089 0.000) 16.089 0.623 ( 0.000 -0.058 0.000) 0.058 0.670 ( 0.000 -5.629 0.000) 5.629 0.700 ( 0.000 -2.993 0.000) 2.993 0.714 ( 0.000 1.549 0.000) 1.549 0.737 ( 0.000 -0.790 0.000) 0.790 0.805 ( 0.000 -4.608 0.000) 4.608 0.863 ( 0.000 0.807 0.000) 0.807 0.867 ( 0.000 -2.513 0.000) 2.513 0.891 ( 0.000 -0.585 0.000) 0.585 0.916 ( 0.000 0.064 0.000) 0.064 0.931 ( 0.000 -0.125 0.000) 0.125 0.969 ( 0.000 0.584 0.000) 0.584 0.984 ( 0.000 -0.462 0.000) 0.462 1.023 ( 0.000 -0.830 0.000) 0.830 1.058 ( 0.000 -0.740 0.000) 0.740 1.060 ( 0.000 -0.895 0.000) 0.895 1.089 ( 0.000 -0.234 0.000) 0.234 1.115 ( 0.000 0.013 0.000) 0.013 1.170 ( 0.000 -1.917 0.000) 1.917 1.194 ( 0.000 -0.845 0.000) 0.845 1.198 ( 0.000 0.314 0.000) 0.314 1.206 ( 0.000 -0.076 0.000) 0.076 1.222 ( 0.000 1.444 0.000) 1.444 1.262 ( 0.000 1.088 0.000) 1.088 1.322 ( 0.000 -3.098 0.000) 3.098 1.368 ( 0.000 0.996 0.000) 0.996 1.413 ( 0.000 2.483 0.000) 2.483 1.436 ( 0.000 -1.663 0.000) 1.663 1.453 ( 0.000 2.784 0.000) 2.784 1.473 ( 0.000 2.930 0.000) 2.930 1.529 ( 0.000 0.279 0.000) 0.279 1.549 ( 0.000 2.503 0.000) 2.503 1.609 ( 0.000 1.587 0.000) 1.587 1.613 ( 0.000 -0.367 0.000) 0.367 1.676 ( 0.000 -0.011 0.000) 0.011 1.686 ( 0.000 1.155 0.000) 1.155 1.692 ( 0.000 0.892 0.000) 0.892 1.728 ( 0.000 1.063 0.000) 1.063 1.817 ( 0.000 1.722 0.000) 1.722 1.910 ( 0.000 -6.814 0.000) 6.814 1.976 ( 0.000 1.225 0.000) 1.225 1.985 ( 0.000 -0.654 0.000) 0.654 1.992 ( 0.000 2.160 0.000) 2.160 2.035 ( 0.000 -0.352 0.000) 0.352 2.100 ( 0.000 -0.889 0.000) 0.889 2.172 ( 0.000 0.762 0.000) 0.762 2.224 ( 0.000 6.054 0.000) 6.054 2.229 ( 0.000 -0.252 0.000) 0.252 2.281 ( 0.000 1.922 0.000) 1.922 2.316 ( 0.000 2.962 0.000) 2.962 2.480 ( 0.000 -0.215 0.000) 0.215 2.514 ( 0.000 -0.512 0.000) 0.512 2.551 ( 0.000 0.002 0.000) 0.002 2.584 ( 0.000 1.362 0.000) 1.362 2.715 ( 0.000 -0.560 0.000) 0.560 2.775 ( 0.000 1.634 0.000) 1.634 2.885 ( 0.000 -0.370 0.000) 0.370 2.901 ( 0.000 -1.339 0.000) 1.339 3.049 ( 0.000 -1.140 0.000) 1.140 3.225 ( 0.000 0.450 0.000) 0.450 3.368 ( 0.000 -1.645 0.000) 1.645 3.474 ( 0.000 -0.407 0.000) 0.407 3.485 ( 0.000 -0.896 0.000) 0.896 3.570 ( 0.000 1.086 0.000) 1.086 3.675 ( 0.000 -0.502 0.000) 0.502 3.698 ( 0.000 -0.308 0.000) 0.308 3.707 ( 0.000 -0.635 0.000) 0.635 3.773 ( 0.000 0.501 0.000) 0.501 3.787 ( 0.000 0.390 0.000) 0.390 ======================= Grid point 6 (5/64) ======================= q-point: ( 0.20 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.138 ( -0.806 2.891 4.941) 5.781 0.320 ( 6.722 8.275 -0.003) 10.661 0.464 ( 2.652 7.135 4.386) 8.785 0.619 ( -3.688 -1.419 -0.327) 3.965 0.657 ( 3.554 1.659 0.535) 3.958 0.687 ( -0.136 -1.579 1.334) 2.071 0.720 ( 1.413 -2.648 0.066) 3.002 0.759 ( -0.016 -0.864 0.667) 1.092 0.775 ( -2.120 -3.072 -1.260) 3.940 0.820 ( -3.620 0.321 0.179) 3.638 0.860 ( -0.640 -3.376 -1.981) 3.966 0.883 ( -1.345 0.944 0.827) 1.839 0.900 ( -0.467 -0.748 0.618) 1.077 0.927 ( 0.313 -0.677 -1.214) 1.425 0.971 ( 0.640 -0.541 -1.475) 1.696 0.991 ( -0.542 -1.157 1.110) 1.692 1.021 ( 1.643 -0.181 -1.529) 2.252 1.049 ( 0.900 0.633 -1.396) 1.777 1.081 ( 0.708 -0.505 -0.811) 1.189 1.100 ( 0.533 -0.601 2.246) 2.386 1.131 ( -0.193 -1.073 1.099) 1.548 1.163 ( -1.400 0.639 2.360) 2.817 1.186 ( 1.649 -0.055 -0.043) 1.651 1.209 ( 0.044 1.247 -0.051) 1.249 1.230 ( 1.891 -0.478 0.628) 2.050 1.252 ( 0.156 0.183 0.572) 0.620 1.284 ( 2.899 0.094 1.749) 3.387 1.315 ( -1.102 -1.926 -0.646) 2.312 1.369 ( 0.516 0.012 0.123) 0.530 1.412 ( -1.380 0.875 0.487) 1.705 1.422 ( -0.649 2.825 0.533) 2.947 1.447 ( -1.082 2.269 0.296) 2.531 1.468 ( 1.026 0.150 -1.336) 1.691 1.524 ( 0.831 0.360 -1.800) 2.014 1.550 ( -0.845 2.567 0.650) 2.780 1.608 ( -1.267 1.066 -0.318) 1.686 1.634 ( 1.732 0.797 1.470) 2.408 1.665 ( 1.386 -0.244 -1.588) 2.122 1.684 ( 0.553 0.602 -1.442) 1.658 1.699 ( -0.989 2.301 -0.513) 2.557 1.737 ( 0.857 -0.221 0.126) 0.894 1.849 ( -0.030 -1.076 1.214) 1.623 1.904 ( 0.636 -6.110 1.036) 6.229 1.946 ( -2.866 0.278 2.370) 3.729 1.992 ( -1.478 1.312 3.036) 3.623 2.001 ( 2.960 0.941 -5.143) 6.008 2.021 ( -1.154 0.086 -0.675) 1.339 2.092 ( -0.598 -0.577 -0.729) 1.105 2.164 ( -0.669 2.968 0.876) 3.166 2.218 ( -0.211 4.831 -1.103) 4.960 2.221 ( -0.886 0.526 -0.945) 1.398 2.293 ( 1.093 0.463 -0.224) 1.208 2.332 ( 0.584 2.836 1.909) 3.468 2.466 ( -1.787 0.684 1.077) 2.196 2.513 ( -1.131 0.885 -1.463) 2.050 2.545 ( -1.816 0.863 1.717) 2.644 2.563 ( -0.499 2.880 -2.832) 4.070 2.603 ( -1.139 4.790 -1.570) 5.168 2.739 ( 0.244 -0.926 -1.452) 1.739 2.909 ( 1.486 -0.639 0.920) 1.861 2.913 ( 0.464 -0.771 0.649) 1.110 3.173 ( 2.684 -6.750 2.645) 7.731 3.217 ( -0.786 0.397 0.189) 0.900 3.358 ( -0.154 -1.386 -1.541) 2.078 3.471 ( -1.319 -0.819 2.407) 2.865 3.489 ( 0.827 -0.698 -1.256) 1.658 3.564 ( -0.480 1.338 -0.145) 1.428 3.684 ( 0.894 -0.770 -0.524) 1.291 3.697 ( 0.164 -0.170 0.088) 0.252 3.761 ( 2.232 -3.118 0.299) 3.846 3.773 ( -0.383 0.212 0.997) 1.089 3.795 ( 0.701 0.322 -0.031) 0.772 ======================= Grid point 7 (6/64) ======================= q-point: ( 0.40 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.246 ( 4.262 -5.237 7.443) 10.049 0.382 ( -0.320 0.187 -8.083) 8.092 0.510 ( 2.665 4.651 7.067) 8.870 0.564 ( -1.155 -3.020 -0.403) 3.258 0.658 ( -5.252 2.187 -3.297) 6.576 0.687 ( -1.558 -0.229 1.036) 1.885 0.739 ( 0.791 -1.735 0.431) 1.955 0.753 ( 2.589 -3.296 1.750) 4.542 0.763 ( -1.548 1.296 -0.048) 2.020 0.811 ( -2.028 -4.454 -1.832) 5.225 0.849 ( 4.798 1.479 -0.625) 5.060 0.879 ( -0.491 -2.024 1.844) 2.781 0.899 ( -0.202 -0.462 0.246) 0.561 0.933 ( 0.384 -1.278 1.155) 1.765 0.956 ( -0.332 -0.569 -1.841) 1.956 0.998 ( 0.305 -0.113 0.884) 0.942 1.048 ( 0.264 1.379 0.022) 1.405 1.056 ( 2.836 -0.819 -2.282) 3.731 1.077 ( -0.102 0.186 -0.294) 0.362 1.110 ( -0.166 -0.487 -0.518) 0.730 1.144 ( -1.893 2.606 1.637) 3.613 1.156 ( 0.513 -1.950 0.864) 2.193 1.226 ( 1.909 0.684 0.980) 2.252 1.231 ( 1.337 -0.700 0.795) 1.706 1.257 ( 0.485 -0.243 -0.575) 0.791 1.269 ( 1.206 0.927 0.356) 1.563 1.297 ( 0.482 0.511 1.036) 1.252 1.314 ( -1.077 1.342 1.312) 2.164 1.376 ( -1.487 1.082 -0.285) 1.861 1.379 ( -3.604 3.610 -1.097) 5.218 1.417 ( 1.771 0.694 0.696) 2.026 1.438 ( 0.518 1.042 0.377) 1.223 1.490 ( 1.238 -1.816 0.191) 2.206 1.507 ( -1.935 1.255 -3.243) 3.979 1.530 ( -1.286 1.392 0.078) 1.897 1.561 ( -0.606 0.587 0.844) 1.193 1.654 ( -0.520 1.055 -1.283) 1.741 1.668 ( 1.751 -0.791 -1.110) 2.219 1.691 ( 0.814 2.282 -0.395) 2.455 1.722 ( 0.789 -0.500 1.586) 1.841 1.751 ( 0.904 -0.392 -0.289) 1.027 1.834 ( -1.185 0.632 0.423) 1.408 1.913 ( -0.069 -1.450 0.439) 1.517 1.962 ( -1.528 -1.185 -0.314) 1.959 1.969 ( 0.195 -0.387 3.485) 3.512 2.001 ( 2.213 0.885 -5.484) 5.980 2.011 ( -0.846 0.793 2.646) 2.889 2.070 ( -0.878 -1.285 -0.705) 1.708 2.167 ( -0.104 3.964 0.741) 4.034 2.190 ( -1.067 1.015 -0.619) 1.597 2.201 ( -0.270 2.427 -1.140) 2.695 2.306 ( 0.372 0.734 0.123) 0.832 2.360 ( 0.718 2.583 0.758) 2.786 2.449 ( -1.487 1.786 2.755) 3.604 2.467 ( -0.296 2.947 -2.982) 4.202 2.541 ( -0.638 0.253 1.547) 1.693 2.550 ( 0.389 0.905 -1.823) 2.072 2.599 ( 0.351 2.745 -0.292) 2.782 2.733 ( 0.046 -1.209 -0.405) 1.276 2.918 ( 0.179 -1.015 0.089) 1.035 2.948 ( 0.950 -0.612 0.810) 1.390 3.204 ( 0.333 -4.927 0.242) 4.944 3.207 ( -0.429 0.245 0.226) 0.543 3.343 ( -0.187 -1.078 -0.705) 1.301 3.469 ( -0.504 -1.159 0.805) 1.499 3.491 ( 0.172 -0.614 -0.326) 0.716 3.556 ( -0.237 1.690 -0.064) 1.708 3.686 ( -0.008 -0.547 -0.104) 0.557 3.710 ( 0.779 -0.629 -0.132) 1.010 3.769 ( 0.147 0.450 -0.436) 0.644 3.783 ( -0.218 -2.220 0.773) 2.360 3.806 ( 0.364 0.240 0.027) 0.437 ======================= Grid point 10 (7/64) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.341 ( 0.000 7.238 0.000) 7.238 0.468 ( 0.000 10.325 0.000) 10.325 0.524 ( 0.000 0.222 0.000) 0.222 0.562 ( 0.000 -4.300 0.000) 4.300 0.613 ( 0.000 -5.561 0.000) 5.561 0.637 ( 0.000 1.130 0.000) 1.130 0.740 ( 0.000 1.245 0.000) 1.245 0.754 ( 0.000 2.337 0.000) 2.337 0.764 ( 0.000 1.221 0.000) 1.221 0.834 ( 0.000 -2.528 0.000) 2.528 0.837 ( 0.000 -0.115 0.000) 0.115 0.904 ( 0.000 -0.794 0.000) 0.794 0.906 ( 0.000 -0.989 0.000) 0.989 0.909 ( 0.000 -0.904 0.000) 0.904 0.989 ( 0.000 2.335 0.000) 2.335 0.991 ( 0.000 0.568 0.000) 0.568 1.013 ( 0.000 0.137 0.000) 0.137 1.029 ( 0.000 -1.752 0.000) 1.752 1.065 ( 0.000 0.796 0.000) 0.796 1.090 ( 0.000 0.657 0.000) 0.657 1.109 ( 0.000 -0.047 0.000) 0.047 1.133 ( 0.000 -1.887 0.000) 1.887 1.175 ( 0.000 -0.919 0.000) 0.919 1.199 ( 0.000 -0.509 0.000) 0.509 1.205 ( 0.000 0.185 0.000) 0.185 1.212 ( 0.000 -1.428 0.000) 1.428 1.262 ( 0.000 -0.479 0.000) 0.479 1.279 ( 0.000 -1.057 0.000) 1.057 1.377 ( 0.000 -1.761 0.000) 1.761 1.451 ( 0.000 4.532 0.000) 4.532 1.455 ( 0.000 2.010 0.000) 2.010 1.533 ( 0.000 4.215 0.000) 4.215 1.537 ( 0.000 2.472 0.000) 2.472 1.551 ( 0.000 1.726 0.000) 1.726 1.557 ( 0.000 -0.821 0.000) 0.821 1.605 ( 0.000 -1.312 0.000) 1.312 1.624 ( 0.000 0.948 0.000) 0.948 1.687 ( 0.000 1.088 0.000) 1.088 1.688 ( 0.000 -1.560 0.000) 1.560 1.727 ( 0.000 1.474 0.000) 1.474 1.755 ( 0.000 -6.455 0.000) 6.455 1.755 ( 0.000 1.214 0.000) 1.214 1.877 ( 0.000 3.196 0.000) 3.196 1.978 ( 0.000 0.119 0.000) 0.119 2.005 ( 0.000 1.431 0.000) 1.431 2.022 ( 0.000 -1.007 0.000) 1.007 2.041 ( 0.000 2.295 0.000) 2.295 2.082 ( 0.000 -0.906 0.000) 0.906 2.188 ( 0.000 0.744 0.000) 0.744 2.223 ( 0.000 -0.462 0.000) 0.462 2.323 ( 0.000 2.223 0.000) 2.223 2.327 ( 0.000 4.071 0.000) 4.071 2.387 ( 0.000 4.003 0.000) 4.003 2.476 ( 0.000 -0.240 0.000) 0.240 2.501 ( 0.000 -0.732 0.000) 0.732 2.548 ( 0.000 -0.466 0.000) 0.466 2.616 ( 0.000 1.771 0.000) 1.771 2.699 ( 0.000 -1.073 0.000) 1.073 2.809 ( 0.000 1.606 0.000) 1.606 2.877 ( 0.000 -0.960 0.000) 0.960 2.888 ( 0.000 0.802 0.000) 0.802 3.012 ( 0.000 -2.594 0.000) 2.594 3.238 ( 0.000 0.853 0.000) 0.853 3.328 ( 0.000 -2.228 0.000) 2.228 3.464 ( 0.000 -0.572 0.000) 0.572 3.467 ( 0.000 -0.841 0.000) 0.841 3.595 ( 0.000 1.370 0.000) 1.370 3.662 ( 0.000 -0.814 0.000) 0.814 3.691 ( 0.000 -0.332 0.000) 0.332 3.694 ( 0.000 -0.586 0.000) 0.586 3.785 ( 0.000 0.607 0.000) 0.607 3.795 ( 0.000 0.347 0.000) 0.347 ======================= Grid point 11 (8/64) ======================= q-point: ( 0.20 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.229 ( -8.645 6.247 -0.417) 10.674 0.482 ( 2.422 6.262 -4.800) 8.253 0.530 ( -2.568 -1.328 2.592) 3.882 0.559 ( -2.119 -1.211 3.964) 4.655 0.616 ( 1.698 -5.402 0.199) 5.666 0.649 ( 0.455 -1.412 -1.678) 2.240 0.702 ( -2.139 -0.262 0.417) 2.195 0.739 ( -2.013 1.520 0.503) 2.572 0.792 ( 0.155 -1.210 -0.813) 1.467 0.815 ( -1.795 -1.571 0.134) 2.389 0.839 ( 2.055 2.775 1.117) 3.629 0.886 ( -1.606 -0.938 -0.682) 1.981 0.906 ( -0.810 -0.069 0.774) 1.122 0.918 ( 0.442 0.022 0.954) 1.052 0.961 ( -0.936 -0.502 -0.338) 1.114 0.991 ( -1.006 0.332 -0.813) 1.335 1.012 ( 3.518 1.984 -2.593) 4.799 1.058 ( 1.723 -0.565 -2.015) 2.711 1.080 ( 1.229 0.836 0.311) 1.518 1.095 ( 0.203 0.154 0.105) 0.276 1.120 ( 0.074 0.058 -0.487) 0.496 1.140 ( 1.184 -1.595 2.311) 3.047 1.195 ( 2.024 0.626 -1.821) 2.793 1.201 ( -0.200 -1.857 0.391) 1.908 1.226 ( 2.696 -0.160 0.288) 2.716 1.235 ( 0.938 -0.630 1.887) 2.200 1.279 ( 1.526 0.120 3.674) 3.980 1.313 ( 0.627 0.378 1.401) 1.581 1.363 ( 0.429 -0.561 -0.058) 0.709 1.443 ( -1.804 2.354 1.258) 3.222 1.456 ( -0.396 2.268 -0.313) 2.324 1.512 ( -0.485 0.987 -3.386) 3.560 1.518 ( -1.400 3.818 0.844) 4.154 1.533 ( -0.362 2.207 0.633) 2.324 1.587 ( -0.528 0.994 0.522) 1.240 1.621 ( 0.503 0.427 -1.174) 1.347 1.634 ( 2.624 -1.118 2.808) 4.003 1.681 ( 0.031 0.744 -1.634) 1.796 1.690 ( 0.147 0.594 0.146) 0.629 1.715 ( -2.205 -1.988 -1.545) 3.346 1.743 ( 0.565 0.103 -1.502) 1.608 1.792 ( 2.034 -2.822 1.779) 3.907 1.866 ( -0.490 1.657 0.080) 1.730 1.953 ( -1.630 0.563 0.510) 1.798 2.004 ( -0.767 -0.420 -1.668) 1.883 2.019 ( 0.611 0.502 -0.257) 0.831 2.033 ( -0.398 1.664 -0.676) 1.840 2.075 ( -0.865 -0.924 -0.070) 1.268 2.187 ( -0.146 0.340 0.400) 0.545 2.221 ( -0.558 -0.295 -0.040) 0.633 2.314 ( -0.846 4.052 -0.461) 4.165 2.332 ( 1.037 2.934 -0.487) 3.149 2.399 ( 0.654 3.774 1.226) 4.022 2.474 ( -0.406 0.321 0.681) 0.855 2.507 ( 0.480 -0.631 -0.623) 1.008 2.546 ( -0.558 -0.397 0.843) 1.086 2.609 ( -0.576 2.064 -0.298) 2.164 2.690 ( -0.702 0.846 -0.739) 1.324 2.738 ( -2.767 2.636 -2.473) 4.552 2.889 ( 0.474 -1.304 -0.064) 1.389 2.907 ( 1.188 0.384 1.262) 1.775 3.058 ( 2.409 -5.006 1.312) 5.709 3.229 ( -0.731 0.881 -0.029) 1.145 3.323 ( -0.127 -2.048 -0.763) 2.189 3.456 ( -0.930 -0.612 1.038) 1.522 3.473 ( 0.404 -0.905 -0.368) 1.057 3.594 ( -0.169 1.613 0.105) 1.625 3.668 ( 0.789 -0.877 -0.575) 1.313 3.692 ( 0.130 -0.278 0.059) 0.312 3.715 ( 0.949 -1.642 1.343) 2.324 3.784 ( -0.012 0.667 -0.067) 0.670 3.801 ( 0.561 0.238 -0.049) 0.611 ======================= Grid point 12 (9/64) ======================= q-point: ( 0.40 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.081 ( -8.701 -0.896 4.720) 9.939 0.450 ( -0.347 1.462 -3.246) 3.576 0.477 ( -2.002 -4.460 -1.020) 4.994 0.606 ( 1.057 2.076 3.476) 4.184 0.641 ( 0.888 -2.628 1.961) 3.398 0.648 ( -0.337 -4.223 0.424) 4.258 0.690 ( 0.184 -1.123 -0.230) 1.161 0.713 ( -1.122 1.711 0.260) 2.062 0.749 ( -2.185 -0.166 -1.140) 2.470 0.777 ( -0.811 -1.215 -1.572) 2.146 0.830 ( -1.394 -0.383 -0.951) 1.730 0.868 ( -0.661 -1.801 -0.060) 1.919 0.933 ( 1.323 0.430 0.380) 1.442 0.936 ( 0.471 0.729 2.305) 2.463 0.958 ( -0.764 -0.154 -1.112) 1.358 0.981 ( 0.785 -0.791 0.328) 1.162 1.035 ( 0.625 -1.589 -1.701) 2.411 1.063 ( 1.945 1.670 -2.581) 3.638 1.101 ( 1.498 0.927 -0.980) 2.016 1.105 ( -0.727 0.184 1.323) 1.521 1.125 ( 0.277 0.384 2.270) 2.319 1.162 ( -1.002 -0.834 -0.763) 1.510 1.189 ( 1.126 -1.451 0.209) 1.849 1.237 ( 0.110 -2.545 0.348) 2.571 1.274 ( 2.473 2.252 0.144) 3.348 1.289 ( 1.612 3.275 1.443) 3.925 1.328 ( 2.913 1.185 1.162) 3.353 1.343 ( 2.673 2.140 1.835) 3.885 1.401 ( -2.202 1.345 2.719) 3.749 1.425 ( 0.587 1.763 0.503) 1.925 1.438 ( -0.163 -0.484 -0.397) 0.647 1.464 ( -4.298 3.103 -1.443) 5.494 1.493 ( 0.681 1.973 -1.431) 2.531 1.548 ( 0.388 2.571 -0.518) 2.651 1.558 ( -1.767 0.975 0.247) 2.033 1.591 ( -2.767 1.806 -1.308) 3.554 1.640 ( 0.073 -1.811 -0.601) 1.910 1.680 ( -0.092 1.455 -0.914) 1.720 1.698 ( 1.309 -1.392 -0.158) 1.917 1.711 ( 0.854 -0.577 1.530) 1.845 1.749 ( 1.064 -0.050 -0.792) 1.328 1.844 ( 0.454 -0.390 0.958) 1.130 1.861 ( 1.247 -2.559 0.949) 3.000 1.925 ( -2.420 -2.079 -1.519) 3.533 1.986 ( 0.773 1.277 0.660) 1.633 2.022 ( 2.468 1.016 -5.502) 6.115 2.026 ( -1.861 0.616 4.062) 4.511 2.047 ( -1.949 -0.959 -0.083) 2.174 2.191 ( -0.074 -0.061 0.720) 0.727 2.202 ( -0.646 0.248 -0.692) 0.979 2.294 ( -0.549 5.376 -0.419) 5.420 2.350 ( 0.743 3.087 0.040) 3.175 2.422 ( 0.542 3.497 0.684) 3.604 2.473 ( -0.275 0.900 0.374) 1.012 2.499 ( -0.387 0.431 -0.643) 0.865 2.544 ( -0.472 -0.187 0.896) 1.030 2.595 ( -0.348 2.798 -0.377) 2.844 2.670 ( -0.153 4.288 -0.873) 4.379 2.704 ( -0.320 -1.512 -0.444) 1.608 2.891 ( -0.011 -1.879 -0.037) 1.879 2.940 ( 0.832 0.009 0.730) 1.107 3.095 ( 0.765 -5.634 0.337) 5.696 3.218 ( -0.376 0.884 -0.015) 0.961 3.314 ( -0.150 -1.801 -0.392) 1.850 3.450 ( -0.362 -0.628 0.353) 0.806 3.475 ( 0.033 -0.972 -0.026) 0.973 3.592 ( -0.069 1.952 0.047) 1.953 3.674 ( 0.241 -0.724 -0.250) 0.803 3.698 ( 0.368 -0.534 0.011) 0.649 3.735 ( 0.192 -2.218 0.604) 2.307 3.783 ( 0.022 0.765 -0.074) 0.769 3.810 ( 0.297 0.087 0.003) 0.310 ======================= Grid point 15 (10/64) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.443 ( 0.000 3.342 0.000) 3.342 0.490 ( 0.000 -1.854 0.000) 1.854 0.503 ( 0.000 -1.449 0.000) 1.449 0.517 ( 0.000 -3.483 0.000) 3.483 0.642 ( 0.000 7.046 0.000) 7.046 0.686 ( 0.000 4.218 0.000) 4.218 0.733 ( 0.000 -2.347 0.000) 2.347 0.767 ( 0.000 -2.265 0.000) 2.265 0.795 ( 0.000 -0.039 0.000) 0.039 0.812 ( 0.000 -2.307 0.000) 2.307 0.812 ( 0.000 2.571 0.000) 2.571 0.869 ( 0.000 -0.654 0.000) 0.654 0.880 ( 0.000 -2.726 0.000) 2.726 0.887 ( 0.000 -0.999 0.000) 0.999 0.993 ( 0.000 -0.089 0.000) 0.089 0.999 ( 0.000 -0.872 0.000) 0.872 1.025 ( 0.000 1.059 0.000) 1.059 1.060 ( 0.000 -1.375 0.000) 1.375 1.074 ( 0.000 0.561 0.000) 0.561 1.075 ( 0.000 0.973 0.000) 0.973 1.136 ( 0.000 2.458 0.000) 2.458 1.145 ( 0.000 1.809 0.000) 1.809 1.166 ( 0.000 1.331 0.000) 1.331 1.177 ( 0.000 -1.554 0.000) 1.554 1.187 ( 0.000 -2.109 0.000) 2.109 1.201 ( 0.000 -1.131 0.000) 1.131 1.283 ( 0.000 1.395 0.000) 1.395 1.293 ( 0.000 3.211 0.000) 3.211 1.354 ( 0.000 1.747 0.000) 1.747 1.487 ( 0.000 -3.408 0.000) 3.408 1.508 ( 0.000 -1.427 0.000) 1.427 1.529 ( 0.000 1.820 0.000) 1.820 1.558 ( 0.000 -0.323 0.000) 0.323 1.578 ( 0.000 1.511 0.000) 1.511 1.582 ( 0.000 0.325 0.000) 0.325 1.595 ( 0.000 -3.186 0.000) 3.186 1.595 ( 0.000 1.192 0.000) 1.192 1.632 ( 0.000 -1.134 0.000) 1.134 1.705 ( 0.000 0.699 0.000) 0.699 1.711 ( 0.000 0.871 0.000) 0.871 1.758 ( 0.000 0.588 0.000) 0.588 1.763 ( 0.000 -0.220 0.000) 0.220 1.941 ( 0.000 3.058 0.000) 3.058 1.991 ( 0.000 -2.103 0.000) 2.103 1.994 ( 0.000 1.412 0.000) 1.412 2.017 ( 0.000 -0.540 0.000) 0.540 2.070 ( 0.000 0.651 0.000) 0.651 2.072 ( 0.000 0.000 0.000) 0.000 2.200 ( 0.000 0.553 0.000) 0.553 2.212 ( 0.000 -0.637 0.000) 0.637 2.360 ( 0.000 1.470 0.000) 1.470 2.371 ( 0.000 0.621 0.000) 0.621 2.456 ( 0.000 2.311 0.000) 2.311 2.471 ( 0.000 -0.235 0.000) 0.235 2.495 ( 0.000 0.711 0.000) 0.711 2.528 ( 0.000 -1.655 0.000) 1.655 2.649 ( 0.000 1.586 0.000) 1.586 2.676 ( 0.000 -1.264 0.000) 1.264 2.839 ( 0.000 1.546 0.000) 1.546 2.863 ( 0.000 -0.775 0.000) 0.775 2.913 ( 0.000 1.714 0.000) 1.714 2.957 ( 0.000 -2.805 0.000) 2.805 3.258 ( 0.000 1.278 0.000) 1.278 3.288 ( 0.000 -1.831 0.000) 1.831 3.455 ( 0.000 -0.270 0.000) 0.270 3.455 ( 0.000 -0.343 0.000) 0.343 3.621 ( 0.000 1.297 0.000) 1.297 3.644 ( 0.000 -1.041 0.000) 1.041 3.686 ( 0.000 -0.181 0.000) 0.181 3.686 ( 0.000 -0.180 0.000) 0.180 3.795 ( 0.000 0.388 0.000) 0.388 3.799 ( 0.000 0.003 0.000) 0.003 ======================= Grid point 16 (11/64) ======================= q-point: ( 0.20 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.356 ( -5.260 6.364 -2.912) 8.755 0.461 ( -2.259 -3.972 -3.009) 5.471 0.494 ( -2.777 -1.494 0.028) 3.154 0.510 ( -0.415 -3.471 1.678) 3.878 0.654 ( -0.905 5.071 3.023) 5.973 0.669 ( -0.273 2.424 -1.300) 2.764 0.695 ( -3.784 -0.000 -0.573) 3.827 0.746 ( -2.191 -1.696 -1.213) 3.025 0.765 ( 0.550 -1.051 1.362) 1.806 0.785 ( -0.596 -1.725 -0.122) 1.829 0.855 ( -0.977 -0.530 0.325) 1.157 0.861 ( -0.814 -0.122 1.265) 1.509 0.900 ( 1.149 0.333 0.532) 1.310 0.916 ( 2.080 -0.276 0.156) 2.104 0.951 ( -1.608 -0.632 -0.601) 1.829 0.970 ( -1.535 -2.155 0.082) 2.647 1.050 ( 0.629 1.826 -1.152) 2.249 1.067 ( 1.985 0.626 -2.614) 3.342 1.080 ( 0.597 -0.957 -1.891) 2.202 1.095 ( 2.338 -1.094 -2.102) 3.329 1.134 ( 1.075 1.633 -0.830) 2.124 1.147 ( 1.616 1.056 -1.578) 2.493 1.180 ( -0.428 -0.397 1.186) 1.322 1.192 ( 0.319 -1.555 0.238) 1.605 1.222 ( 3.307 1.289 3.265) 4.822 1.247 ( 2.585 -0.374 3.665) 4.501 1.314 ( 2.541 2.145 2.035) 3.899 1.328 ( 2.368 2.082 2.224) 3.859 1.362 ( 0.789 3.147 1.106) 3.427 1.475 ( -2.045 1.839 -0.747) 2.850 1.494 ( -1.291 -3.156 -1.056) 3.570 1.524 ( 1.193 -2.480 -0.807) 2.868 1.538 ( -2.713 1.754 1.579) 3.596 1.576 ( 0.308 0.473 1.793) 1.880 1.582 ( -0.731 -0.445 1.393) 1.635 1.598 ( 0.213 -1.123 -2.346) 2.609 1.622 ( 1.397 0.363 -1.012) 1.763 1.645 ( 2.618 -1.657 0.697) 3.176 1.695 ( -0.908 1.273 0.515) 1.646 1.714 ( -0.360 0.103 -0.256) 0.454 1.754 ( 0.556 1.395 -1.018) 1.814 1.780 ( 0.733 -0.698 0.208) 1.034 1.903 ( -2.925 2.258 -1.194) 3.883 1.949 ( -2.589 -1.881 -1.701) 3.625 1.999 ( 0.717 0.967 -1.350) 1.809 2.022 ( 1.338 -0.759 -2.141) 2.636 2.057 ( -1.775 0.834 1.375) 2.395 2.065 ( -0.982 -0.176 0.206) 1.019 2.195 ( -0.542 0.663 0.478) 0.981 2.210 ( -0.578 -0.746 0.584) 1.110 2.368 ( 0.511 1.726 0.175) 1.808 2.377 ( 0.909 1.000 -0.405) 1.411 2.463 ( 0.448 2.154 0.690) 2.306 2.480 ( 0.998 0.172 -0.472) 1.117 2.498 ( -0.147 0.319 0.715) 0.796 2.528 ( -0.271 -1.568 0.592) 1.698 2.645 ( -0.372 1.684 0.021) 1.725 2.674 ( -0.161 -1.325 -0.140) 1.342 2.804 ( -2.041 3.293 -1.601) 4.192 2.858 ( -0.430 -2.104 -0.755) 2.276 2.929 ( 1.042 1.772 0.943) 2.262 2.977 ( 1.314 -3.353 0.863) 3.703 3.252 ( -0.528 1.428 -0.144) 1.529 3.284 ( -0.257 -1.902 -0.285) 1.940 3.450 ( -0.456 0.026 0.357) 0.580 3.457 ( -0.014 -0.656 0.045) 0.658 3.624 ( 0.164 1.472 0.189) 1.494 3.649 ( 0.508 -1.112 -0.071) 1.225 3.688 ( 0.172 -0.026 0.083) 0.193 3.693 ( 0.312 -0.632 0.601) 0.926 3.796 ( 0.159 0.503 -0.104) 0.538 3.802 ( 0.364 -0.133 -0.079) 0.395 ======================= Grid point 17 (12/64) ======================= q-point: ( 0.40 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.252 ( -3.106 10.500 -1.000) 10.996 0.399 ( -1.420 -4.807 -1.351) 5.191 0.430 ( -2.451 0.040 -1.013) 2.652 0.507 ( -0.583 -6.970 0.390) 7.006 0.626 ( -1.421 0.627 -0.303) 1.582 0.655 ( -1.223 -1.990 0.910) 2.507 0.680 ( 0.269 2.711 0.939) 2.882 0.725 ( 0.262 -1.660 -0.454) 1.741 0.767 ( -0.625 2.559 0.308) 2.652 0.787 ( 0.506 0.810 0.079) 0.958 0.836 ( -1.443 0.023 0.428) 1.505 0.842 ( -0.675 -0.406 -0.443) 0.903 0.912 ( 0.533 -0.830 0.882) 1.323 0.936 ( -0.059 -0.367 0.533) 0.650 0.941 ( -0.193 -1.324 -0.580) 1.458 0.950 ( -0.600 -2.310 -0.795) 2.516 1.047 ( 0.720 2.765 -0.989) 3.023 1.076 ( 1.203 0.475 -1.332) 1.857 1.082 ( 0.180 -0.839 -0.274) 0.901 1.121 ( 1.970 -2.427 -1.616) 3.519 1.139 ( 0.528 1.773 -0.656) 1.963 1.171 ( 0.475 -0.340 -0.292) 0.653 1.174 ( 0.056 0.498 0.783) 0.929 1.187 ( -1.173 -1.375 0.839) 1.993 1.302 ( 1.755 1.271 1.373) 2.565 1.324 ( 1.377 -0.710 1.702) 2.302 1.390 ( 3.568 2.448 2.307) 4.904 1.409 ( 3.876 4.216 0.959) 5.807 1.421 ( 1.741 1.561 4.299) 4.894 1.433 ( -0.791 2.104 -0.185) 2.256 1.462 ( 0.660 -1.375 -0.120) 1.530 1.481 ( -2.823 2.900 -2.341) 4.675 1.524 ( -2.536 -0.801 -2.171) 3.433 1.546 ( -2.379 -3.963 -0.525) 4.652 1.590 ( 0.011 0.656 0.703) 0.962 1.608 ( 0.954 -0.019 0.048) 0.955 1.647 ( 1.523 2.932 -0.034) 3.304 1.673 ( -0.898 1.411 -0.299) 1.699 1.692 ( 0.316 -1.692 1.456) 2.255 1.702 ( 0.304 0.268 -1.036) 1.112 1.751 ( 0.299 0.725 -1.014) 1.282 1.798 ( 0.922 -3.283 0.941) 3.538 1.848 ( -1.589 0.257 -0.396) 1.657 1.875 ( -3.007 -2.555 -1.841) 4.355 2.011 ( 2.222 1.116 -2.132) 3.275 2.027 ( 1.626 -0.510 -2.796) 3.274 2.036 ( -2.387 0.710 2.546) 3.562 2.044 ( -1.651 0.096 1.186) 2.035 2.193 ( -0.106 0.339 0.480) 0.597 2.201 ( -0.629 -0.315 0.055) 0.705 2.375 ( 0.235 2.726 -0.086) 2.737 2.394 ( 0.792 0.899 -0.042) 1.199 2.480 ( 0.511 1.654 0.771) 1.895 2.489 ( 0.258 1.371 -0.467) 1.471 2.500 ( -0.104 -0.082 0.334) 0.359 2.529 ( -0.203 -1.409 0.565) 1.531 2.639 ( -0.255 1.784 0.010) 1.802 2.670 ( -0.092 -1.528 -0.213) 1.546 2.762 ( -0.938 4.496 -0.925) 4.685 2.841 ( -0.483 -3.435 -0.482) 3.502 2.955 ( 0.666 1.609 0.581) 1.836 3.004 ( 0.663 -3.572 0.434) 3.659 3.242 ( -0.300 1.587 -0.091) 1.618 3.277 ( -0.191 -1.959 -0.168) 1.975 3.446 ( -0.201 0.198 0.142) 0.316 3.457 ( -0.070 -0.826 0.080) 0.833 3.628 ( 0.112 1.746 0.109) 1.753 3.657 ( 0.293 -1.136 -0.064) 1.175 3.692 ( 0.145 0.004 0.068) 0.160 3.702 ( 0.081 -1.090 0.334) 1.143 3.798 ( 0.110 0.661 -0.077) 0.675 3.807 ( 0.204 -0.316 -0.035) 0.378 ======================= Grid point 35 (13/64) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.189 ( -8.924 0.000 9.404) 12.964 0.219 ( -4.704 0.000 11.187) 12.135 0.462 ( 0.677 0.000 23.261) 23.271 0.629 ( 0.159 0.000 0.594) 0.615 0.650 ( 4.034 0.000 -4.401) 5.970 0.705 ( -2.727 0.000 0.299) 2.744 0.753 ( -0.325 0.000 -2.324) 2.346 0.772 ( 0.228 0.000 1.399) 1.417 0.808 ( 0.568 0.000 -2.510) 2.574 0.839 ( 0.635 0.000 1.403) 1.540 0.873 ( 1.075 0.000 1.505) 1.849 0.909 ( -0.779 0.000 -1.556) 1.740 0.910 ( 1.696 0.000 -1.730) 2.422 0.925 ( -1.130 0.000 -2.719) 2.945 0.979 ( 0.792 0.000 -3.658) 3.742 0.999 ( 0.194 0.000 0.865) 0.887 1.000 ( 1.160 0.000 -1.508) 1.903 1.024 ( -1.751 0.000 1.379) 2.229 1.070 ( -0.317 0.000 0.995) 1.044 1.117 ( -0.622 0.000 -2.852) 2.919 1.144 ( 0.885 0.000 4.557) 4.642 1.154 ( 3.929 0.000 -2.157) 4.482 1.196 ( 2.185 0.000 4.515) 5.016 1.219 ( 1.080 0.000 1.507) 1.854 1.224 ( 0.053 0.000 0.351) 0.355 1.243 ( 0.333 0.000 0.276) 0.433 1.254 ( -3.467 0.000 2.303) 4.163 1.369 ( -0.774 0.000 1.695) 1.863 1.372 ( 0.455 0.000 -1.649) 1.710 1.401 ( -3.628 0.000 2.592) 4.459 1.421 ( 2.259 0.000 0.626) 2.344 1.435 ( 0.028 0.000 0.034) 0.043 1.472 ( -1.384 0.000 -1.129) 1.786 1.494 ( 1.356 0.000 0.738) 1.544 1.525 ( 1.452 0.000 -1.612) 2.170 1.536 ( 1.356 0.000 -0.482) 1.439 1.607 ( 0.419 0.000 -0.415) 0.590 1.668 ( -1.959 0.000 -1.300) 2.351 1.693 ( -1.932 0.000 -1.256) 2.305 1.720 ( -0.988 0.000 4.394) 4.504 1.796 ( -4.563 0.000 2.335) 5.126 1.874 ( 2.367 0.000 -4.979) 5.513 1.913 ( 3.053 0.000 -0.292) 3.067 1.971 ( -0.857 0.000 -1.127) 1.416 1.979 ( 2.395 0.000 -1.394) 2.771 2.019 ( -0.062 0.000 -0.367) 0.372 2.045 ( 0.206 0.000 -0.456) 0.500 2.069 ( -1.525 0.000 3.580) 3.891 2.108 ( -0.614 0.000 -0.250) 0.663 2.144 ( -0.818 0.000 0.976) 1.273 2.161 ( 1.554 0.000 -0.843) 1.768 2.229 ( 1.715 0.000 -0.355) 1.751 2.418 ( 3.451 0.000 -1.347) 3.705 2.443 ( -1.143 0.000 -2.703) 2.935 2.496 ( -3.184 0.000 -4.677) 5.658 2.543 ( -1.733 0.000 1.557) 2.330 2.555 ( 0.251 0.000 -1.284) 1.308 2.675 ( -9.057 0.000 -0.962) 9.108 2.749 ( -4.763 0.000 2.282) 5.281 2.904 ( 0.797 0.000 -1.207) 1.446 2.929 ( -0.508 0.000 3.618) 3.653 3.172 ( 10.173 0.000 -0.712) 10.197 3.212 ( 0.530 0.000 -1.004) 1.136 3.319 ( 2.104 0.000 -5.093) 5.510 3.485 ( -0.890 0.000 1.092) 1.408 3.537 ( -1.057 0.000 2.855) 3.045 3.630 ( -3.254 0.000 -1.878) 3.757 3.678 ( -2.148 0.000 -0.333) 2.174 3.701 ( 0.098 0.000 -0.249) 0.267 3.705 ( 5.812 0.000 -2.054) 6.164 3.803 ( -0.868 0.000 1.993) 2.173 3.818 ( -0.786 0.000 2.884) 2.989 ======================= Grid point 36 (14/64) ======================= q-point: ( 0.20 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.233 ( 6.924 0.000 1.516) 7.088 0.260 ( -1.560 0.000 10.536) 10.651 0.600 ( -1.975 0.000 -0.601) 2.064 0.633 ( -2.630 0.000 1.382) 2.971 0.674 ( -1.924 0.000 5.320) 5.657 0.709 ( -0.091 0.000 6.133) 6.134 0.749 ( 1.188 0.000 2.097) 2.410 0.784 ( 0.017 0.000 -0.881) 0.881 0.787 ( -0.357 0.000 1.692) 1.729 0.818 ( -1.611 0.000 -1.068) 1.933 0.855 ( 1.432 0.000 -4.183) 4.421 0.911 ( -0.073 0.000 -0.636) 0.640 0.916 ( -0.917 0.000 2.169) 2.354 0.930 ( 3.268 0.000 0.953) 3.404 0.986 ( -0.316 0.000 -1.463) 1.497 0.987 ( 0.934 0.000 -1.380) 1.666 1.011 ( -0.266 0.000 -0.348) 0.438 1.018 ( 1.000 0.000 0.756) 1.254 1.064 ( -1.026 0.000 0.910) 1.372 1.077 ( -0.384 0.000 -1.203) 1.262 1.193 ( 2.029 0.000 -0.217) 2.041 1.199 ( 0.727 0.000 2.319) 2.431 1.211 ( -2.992 0.000 2.238) 3.736 1.227 ( 0.834 0.000 0.469) 0.957 1.249 ( 0.037 0.000 0.832) 0.833 1.255 ( 1.121 0.000 0.238) 1.146 1.325 ( 5.142 0.000 3.705) 6.338 1.347 ( -1.092 0.000 -1.476) 1.836 1.348 ( -1.682 0.000 -0.993) 1.953 1.364 ( -3.812 0.000 2.280) 4.442 1.425 ( -1.295 0.000 1.870) 2.275 1.454 ( 0.426 0.000 -0.054) 0.429 1.470 ( 2.634 0.000 -0.820) 2.759 1.505 ( -4.855 0.000 1.647) 5.126 1.533 ( 1.379 0.000 -1.468) 2.014 1.564 ( 1.757 0.000 -0.489) 1.823 1.593 ( -0.100 0.000 -1.635) 1.638 1.620 ( 1.425 0.000 -0.399) 1.480 1.667 ( -1.053 0.000 0.393) 1.124 1.750 ( -0.563 0.000 3.481) 3.526 1.751 ( -2.099 0.000 -0.602) 2.183 1.865 ( 3.257 0.000 -6.844) 7.579 1.894 ( -2.372 0.000 -1.841) 3.002 1.938 ( -1.544 0.000 -0.290) 1.571 1.990 ( -0.738 0.000 -0.471) 0.876 2.014 ( 0.489 0.000 0.923) 1.044 2.067 ( 0.217 0.000 3.546) 3.553 2.075 ( 0.034 0.000 0.711) 0.712 2.107 ( 0.800 0.000 -1.358) 1.576 2.139 ( -0.655 0.000 1.045) 1.234 2.168 ( 0.633 0.000 -3.330) 3.389 2.273 ( 2.580 0.000 -0.949) 2.749 2.369 ( -3.974 0.000 -0.713) 4.037 2.391 ( -0.492 0.000 -4.418) 4.446 2.462 ( 0.925 0.000 1.262) 1.565 2.538 ( -0.189 0.000 1.536) 1.547 2.547 ( 0.169 0.000 -1.421) 1.431 2.583 ( -2.166 0.000 1.787) 2.808 2.756 ( -0.222 0.000 1.866) 1.879 2.912 ( 1.039 0.000 -1.134) 1.538 2.963 ( 0.258 0.000 3.106) 3.117 3.200 ( -0.172 0.000 -1.740) 1.749 3.235 ( 1.806 0.000 -2.954) 3.462 3.323 ( 2.255 0.000 -3.338) 4.029 3.468 ( -1.194 0.000 0.058) 1.196 3.538 ( -1.315 0.000 2.012) 2.404 3.569 ( -2.835 0.000 1.296) 3.117 3.681 ( 1.767 0.000 -0.971) 2.017 3.701 ( -0.022 0.000 0.145) 0.146 3.752 ( 2.018 0.000 -1.461) 2.492 3.811 ( -0.336 0.000 1.961) 1.990 3.823 ( -0.963 0.000 0.969) 1.366 ======================= Grid point 37 (15/64) ======================= q-point: ( 0.40 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.322 ( -2.363 0.000 8.317) 8.647 0.347 ( 5.666 0.000 -8.915) 10.563 0.557 ( -1.825 0.000 1.580) 2.414 0.577 ( -3.557 0.000 0.850) 3.657 0.627 ( -0.664 0.000 2.993) 3.066 0.701 ( -4.271 0.000 -0.331) 4.284 0.747 ( -0.940 0.000 2.380) 2.559 0.770 ( 0.408 0.000 -1.376) 1.435 0.799 ( 0.604 0.000 0.891) 1.077 0.843 ( -1.241 0.000 2.451) 2.747 0.877 ( -1.877 0.000 -0.355) 1.910 0.906 ( 0.857 0.000 -1.710) 1.913 0.915 ( 3.179 0.000 -2.018) 3.765 0.980 ( -0.954 0.000 0.305) 1.001 0.990 ( 1.828 0.000 -1.642) 2.457 1.000 ( 1.469 0.000 0.966) 1.758 1.005 ( 0.003 0.000 1.773) 1.773 1.034 ( -0.948 0.000 1.253) 1.571 1.072 ( 0.794 0.000 1.664) 1.844 1.089 ( 0.687 0.000 0.967) 1.186 1.183 ( -2.131 0.000 2.178) 3.047 1.197 ( -0.960 0.000 -2.498) 2.676 1.213 ( -0.967 0.000 0.730) 1.212 1.236 ( -1.495 0.000 -1.529) 2.139 1.255 ( 0.778 0.000 0.374) 0.864 1.260 ( -0.453 0.000 0.129) 0.471 1.323 ( 1.057 0.000 0.859) 1.362 1.328 ( -1.131 0.000 2.507) 2.750 1.333 ( 0.150 0.000 -0.282) 0.320 1.361 ( -6.061 0.000 2.318) 6.489 1.428 ( -0.776 0.000 2.579) 2.693 1.435 ( -1.500 0.000 -0.585) 1.610 1.468 ( 2.887 0.000 2.835) 4.047 1.504 ( 0.892 0.000 -0.380) 0.970 1.539 ( 0.445 0.000 -1.527) 1.591 1.585 ( 0.859 0.000 -0.259) 0.897 1.615 ( 1.706 0.000 -2.100) 2.706 1.636 ( -1.136 0.000 1.320) 1.742 1.659 ( 2.878 0.000 -0.410) 2.907 1.741 ( -0.413 0.000 -2.353) 2.389 1.744 ( 1.920 0.000 -0.819) 2.088 1.838 ( -2.614 0.000 0.327) 2.635 1.873 ( 1.966 0.000 -4.134) 4.577 1.926 ( 0.483 0.000 0.604) 0.774 1.961 ( -2.157 0.000 1.269) 2.503 2.030 ( -0.957 0.000 0.429) 1.049 2.070 ( -0.921 0.000 0.902) 1.289 2.100 ( -0.327 0.000 2.397) 2.419 2.115 ( 2.230 0.000 -2.218) 3.145 2.138 ( -0.516 0.000 1.093) 1.208 2.149 ( 1.757 0.000 -3.307) 3.745 2.290 ( 0.895 0.000 -1.547) 1.787 2.342 ( -0.111 0.000 0.408) 0.423 2.352 ( 0.337 0.000 -3.769) 3.784 2.482 ( -0.275 0.000 2.265) 2.282 2.537 ( 0.030 0.000 -0.965) 0.966 2.557 ( 0.406 0.000 1.431) 1.487 2.571 ( -0.508 0.000 0.475) 0.695 2.768 ( -0.464 0.000 2.452) 2.495 2.918 ( 0.682 0.000 -1.060) 1.261 2.978 ( -1.073 0.000 1.637) 1.957 3.185 ( 0.388 0.000 -1.847) 1.887 3.233 ( 0.674 0.000 -2.438) 2.529 3.335 ( 1.972 0.000 -2.814) 3.436 3.450 ( -0.629 0.000 -0.137) 0.644 3.531 ( -0.798 0.000 1.178) 1.423 3.544 ( -0.932 0.000 0.912) 1.304 3.703 ( -0.295 0.000 0.814) 0.866 3.707 ( 1.524 0.000 -0.646) 1.655 3.774 ( 1.417 0.000 -0.363) 1.463 3.801 ( -1.748 0.000 0.282) 1.771 3.820 ( -0.592 0.000 1.646) 1.749 ======================= Grid point 38 (16/64) ======================= q-point: (-0.40 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.240 ( -4.454 0.000 -9.787) 10.752 0.292 ( -7.366 0.000 7.221) 10.315 0.581 ( 0.650 0.000 0.780) 1.016 0.601 ( -1.961 0.000 5.981) 6.294 0.624 ( 0.161 0.000 1.677) 1.685 0.682 ( 1.656 0.000 0.442) 1.714 0.759 ( 1.314 0.000 -1.847) 2.267 0.774 ( -3.750 0.000 0.349) 3.767 0.795 ( 0.322 0.000 2.298) 2.320 0.803 ( -1.996 0.000 2.115) 2.908 0.840 ( 0.368 0.000 -1.728) 1.767 0.886 ( -1.181 0.000 -2.441) 2.711 0.935 ( 1.270 0.000 -3.231) 3.471 0.963 ( -0.358 0.000 -0.456) 0.580 0.985 ( -1.012 0.000 1.694) 1.973 1.003 ( -0.796 0.000 -0.106) 0.803 1.030 ( 0.431 0.000 0.116) 0.446 1.063 ( 2.084 0.000 1.474) 2.553 1.071 ( -0.113 0.000 -1.632) 1.635 1.098 ( -0.543 0.000 -0.853) 1.011 1.133 ( -0.835 0.000 -2.795) 2.917 1.166 ( -1.823 0.000 -0.265) 1.843 1.177 ( -3.016 0.000 2.812) 4.124 1.201 ( -0.730 0.000 -1.133) 1.348 1.250 ( -1.443 0.000 0.277) 1.470 1.251 ( -0.764 0.000 -0.003) 0.764 1.304 ( -0.017 0.000 -0.276) 0.277 1.338 ( -0.716 0.000 3.206) 3.285 1.354 ( 1.843 0.000 0.621) 1.945 1.383 ( -0.257 0.000 -1.084) 1.114 1.408 ( 0.545 0.000 2.778) 2.831 1.436 ( -0.566 0.000 1.873) 1.957 1.505 ( 0.156 0.000 -0.652) 0.670 1.510 ( 0.908 0.000 -3.387) 3.507 1.537 ( -0.443 0.000 1.186) 1.266 1.584 ( -0.838 0.000 -0.352) 0.909 1.623 ( 0.913 0.000 1.217) 1.522 1.678 ( -1.473 0.000 -0.234) 1.492 1.683 ( 2.542 0.000 2.415) 3.507 1.723 ( 0.197 0.000 -0.370) 0.420 1.763 ( 0.233 0.000 0.840) 0.872 1.830 ( 1.814 0.000 -0.188) 1.824 1.858 ( 1.396 0.000 -5.114) 5.301 1.931 ( -0.040 0.000 0.816) 0.817 1.974 ( 1.459 0.000 0.820) 1.674 1.994 ( -1.651 0.000 -0.646) 1.773 2.059 ( -0.498 0.000 -0.375) 0.623 2.096 ( -2.162 0.000 2.394) 3.226 2.130 ( 1.002 0.000 -1.263) 1.612 2.142 ( -0.289 0.000 1.374) 1.404 2.176 ( 2.365 0.000 -2.211) 3.238 2.277 ( -0.702 0.000 -2.307) 2.412 2.340 ( 1.712 0.000 -2.850) 3.324 2.374 ( 2.310 0.000 4.640) 5.183 2.492 ( -0.537 0.000 1.269) 1.378 2.535 ( 0.546 0.000 -0.542) 0.769 2.567 ( -0.027 0.000 -0.399) 0.400 2.570 ( -0.453 0.000 1.404) 1.475 2.786 ( -0.361 0.000 3.474) 3.493 2.916 ( 0.099 0.000 -1.129) 1.133 2.955 ( -2.521 0.000 1.129) 2.763 3.183 ( 1.188 0.000 -1.734) 2.102 3.209 ( -0.254 0.000 -4.420) 4.428 3.343 ( 2.157 0.000 -4.064) 4.601 3.448 ( 0.021 0.000 1.262) 1.262 3.532 ( -0.421 0.000 1.415) 1.477 3.552 ( 0.724 0.000 1.329) 1.513 3.703 ( -0.476 0.000 0.831) 0.958 3.715 ( -0.493 0.000 -0.343) 0.600 3.769 ( -0.092 0.000 -2.332) 2.333 3.803 ( 0.635 0.000 1.725) 1.838 3.818 ( -1.148 0.000 1.474) 1.868 ======================= Grid point 39 (17/64) ======================= q-point: (-0.20 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.168 ( -1.288 0.000 12.361) 12.428 0.231 ( -6.837 0.000 9.611) 11.795 0.469 ( -17.270 0.000 12.409) 21.266 0.583 ( 2.876 0.000 -3.281) 4.363 0.655 ( -0.435 0.000 0.787) 0.899 0.729 ( 2.798 0.000 0.993) 2.969 0.748 ( 2.198 0.000 -1.998) 2.970 0.777 ( -2.794 0.000 -0.064) 2.795 0.803 ( 2.097 0.000 -1.000) 2.323 0.835 ( 0.589 0.000 -2.619) 2.684 0.845 ( 0.909 0.000 -0.375) 0.983 0.863 ( 2.447 0.000 0.935) 2.620 0.925 ( 0.943 0.000 -1.816) 2.046 0.949 ( -0.164 0.000 -2.053) 2.059 0.980 ( -0.566 0.000 1.250) 1.372 0.992 ( -0.371 0.000 0.670) 0.766 1.045 ( -1.154 0.000 -2.687) 2.925 1.050 ( -1.522 0.000 -0.511) 1.605 1.051 ( 1.713 0.000 -1.625) 2.361 1.101 ( 0.543 0.000 2.005) 2.077 1.117 ( -0.098 0.000 -1.657) 1.660 1.139 ( 1.122 0.000 -2.313) 2.571 1.170 ( -1.645 0.000 3.564) 3.925 1.196 ( 0.262 0.000 1.018) 1.052 1.232 ( -0.974 0.000 0.220) 0.999 1.238 ( -0.361 0.000 0.303) 0.471 1.291 ( -2.066 0.000 1.274) 2.427 1.357 ( -0.453 0.000 3.051) 3.085 1.370 ( 0.786 0.000 -1.354) 1.566 1.404 ( 2.309 0.000 1.178) 2.592 1.416 ( -0.827 0.000 -2.011) 2.175 1.436 ( -1.736 0.000 2.061) 2.694 1.489 ( 0.334 0.000 -2.609) 2.630 1.503 ( -0.500 0.000 0.157) 0.524 1.523 ( -0.400 0.000 -0.571) 0.697 1.547 ( -1.975 0.000 -1.462) 2.458 1.625 ( -2.319 0.000 -0.537) 2.380 1.676 ( 3.001 0.000 0.776) 3.100 1.701 ( -1.398 0.000 0.352) 1.441 1.721 ( -2.110 0.000 3.000) 3.668 1.810 ( 1.783 0.000 5.923) 6.186 1.858 ( 3.359 0.000 -4.470) 5.592 1.859 ( -0.236 0.000 -0.539) 0.588 1.948 ( 1.639 0.000 -0.887) 1.864 1.989 ( 1.607 0.000 0.604) 1.717 1.992 ( 0.543 0.000 -1.473) 1.570 2.050 ( 0.336 0.000 -1.264) 1.308 2.076 ( -2.775 0.000 3.701) 4.626 2.130 ( -0.479 0.000 -0.177) 0.510 2.147 ( -0.546 0.000 1.272) 1.384 2.172 ( -0.263 0.000 -2.641) 2.654 2.235 ( -1.194 0.000 -1.736) 2.107 2.366 ( 3.347 0.000 -1.932) 3.864 2.481 ( -0.956 0.000 -0.825) 1.263 2.512 ( 4.284 0.000 1.334) 4.487 2.560 ( 0.916 0.000 0.014) 0.916 2.563 ( -1.474 0.000 1.130) 1.857 2.574 ( 4.600 0.000 6.412) 7.891 2.834 ( 2.171 0.000 6.048) 6.426 2.906 ( 0.207 0.000 -1.253) 1.270 2.924 ( -1.965 0.000 2.525) 3.199 3.116 ( -4.857 0.000 -8.183) 9.516 3.198 ( 1.686 0.000 -1.083) 2.004 3.335 ( 1.733 0.000 -5.612) 5.873 3.472 ( 0.310 0.000 2.564) 2.583 3.535 ( -0.973 0.000 1.919) 2.151 3.598 ( 3.096 0.000 1.865) 3.614 3.684 ( -1.288 0.000 -1.727) 2.155 3.702 ( -0.177 0.000 0.244) 0.302 3.750 ( -0.292 0.000 -3.070) 3.084 3.808 ( -1.330 0.000 1.673) 2.137 3.820 ( -0.789 0.000 1.538) 1.729 ======================= Grid point 40 (18/64) ======================= q-point: ( 0.00 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.214 ( 0.019 6.207 4.606) 7.730 0.287 ( -5.097 5.408 8.679) 11.426 0.588 ( -3.288 6.672 11.139) 13.394 0.632 ( 0.655 -0.657 1.557) 1.812 0.654 ( 4.078 1.257 -0.278) 4.276 0.678 ( 0.206 -3.923 1.206) 4.109 0.709 ( -2.386 -0.178 -1.483) 2.815 0.739 ( 2.060 -1.771 0.309) 2.734 0.796 ( -0.825 -1.687 -0.345) 1.910 0.841 ( 0.492 -2.306 -1.895) 3.025 0.864 ( 0.553 0.326 -0.003) 0.642 0.894 ( 1.355 -1.562 0.010) 2.067 0.908 ( -2.315 0.360 -0.844) 2.490 0.924 ( 0.211 -0.038 0.259) 0.336 0.964 ( -0.429 0.588 -2.547) 2.649 0.985 ( 0.217 -0.049 -0.157) 0.272 1.000 ( 1.068 -0.701 -0.444) 1.352 1.029 ( -2.420 0.286 -0.184) 2.444 1.055 ( 1.393 -1.082 -0.110) 1.767 1.116 ( -0.078 -0.969 -1.422) 1.723 1.140 ( 0.757 -0.551 -2.290) 2.474 1.160 ( 1.170 -1.199 3.004) 3.440 1.180 ( 2.203 -0.791 3.311) 4.055 1.216 ( 1.095 -0.836 0.936) 1.665 1.219 ( -0.360 0.129 1.291) 1.346 1.238 ( -0.520 0.048 1.784) 1.859 1.284 ( -0.606 2.214 0.489) 2.346 1.333 ( -0.044 -2.223 0.781) 2.357 1.394 ( -1.823 1.642 2.041) 3.191 1.417 ( 0.166 -0.129 -0.468) 0.513 1.438 ( -0.944 0.942 2.295) 2.654 1.446 ( 0.659 0.774 -0.409) 1.095 1.470 ( -1.098 2.505 -1.695) 3.217 1.497 ( 1.262 1.329 -0.040) 1.833 1.542 ( 0.279 2.549 -2.309) 3.450 1.602 ( 1.656 2.427 0.041) 2.938 1.610 ( 0.913 0.684 -0.319) 1.185 1.678 ( -1.995 1.620 -0.963) 2.744 1.691 ( -1.380 -0.056 1.186) 1.821 1.718 ( -0.407 0.285 2.841) 2.884 1.780 ( -3.522 -1.459 2.289) 4.446 1.869 ( -0.536 -0.180 3.382) 3.429 1.889 ( 2.102 0.868 -4.183) 4.761 1.923 ( 0.047 -6.309 0.188) 6.312 1.989 ( 1.341 0.478 -0.318) 1.459 2.001 ( 0.294 0.444 -2.479) 2.536 2.061 ( -1.916 0.246 2.874) 3.463 2.101 ( -0.705 -0.663 0.022) 0.968 2.142 ( 2.189 5.337 -4.574) 7.362 2.170 ( 0.808 0.988 -0.551) 1.390 2.213 ( -0.097 4.959 -0.953) 5.051 2.236 ( 1.429 0.904 0.048) 1.692 2.406 ( -0.167 0.092 1.902) 1.911 2.434 ( 0.231 -0.002 -2.903) 2.912 2.520 ( -0.144 0.493 -1.891) 1.960 2.540 ( -0.271 0.209 -0.149) 0.373 2.576 ( 0.231 1.795 -0.917) 2.029 2.711 ( -4.095 2.551 -3.223) 5.803 2.741 ( -5.206 -0.632 1.877) 5.570 2.893 ( 1.012 -1.139 -0.874) 1.756 2.929 ( -0.699 -0.014 3.800) 3.864 3.104 ( 5.858 -4.438 2.244) 7.684 3.213 ( 0.606 0.107 -1.250) 1.393 3.307 ( 2.013 -1.205 -4.856) 5.393 3.482 ( -0.806 -0.337 1.052) 1.367 3.527 ( -1.138 -0.989 3.011) 3.368 3.614 ( -2.662 -0.943 1.620) 3.256 3.649 ( 2.264 -1.131 -1.382) 2.883 3.686 ( 0.672 -0.247 -0.627) 0.952 3.711 ( 1.131 0.332 -0.245) 1.204 3.805 ( -0.705 -0.189 2.183) 2.301 3.815 ( -1.321 -0.091 2.422) 2.761 ======================= Grid point 41 (19/64) ======================= q-point: ( 0.20 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.269 ( 1.942 3.851 -0.180) 4.317 0.308 ( -0.137 2.976 9.384) 9.846 0.567 ( -2.200 -0.958 1.313) 2.735 0.619 ( -3.318 -1.409 0.610) 3.656 0.678 ( 0.335 -1.587 -2.465) 2.950 0.710 ( 1.180 -3.715 0.768) 3.973 0.748 ( -1.741 -1.390 0.756) 2.353 0.776 ( 0.430 3.298 4.710) 5.766 0.786 ( -2.326 -2.689 -3.633) 5.083 0.825 ( -2.264 2.974 2.358) 4.419 0.838 ( 1.148 -1.100 4.498) 4.770 0.859 ( 1.519 -0.725 -1.045) 1.982 0.915 ( 0.637 -0.665 0.883) 1.276 0.947 ( 0.012 -1.194 2.344) 2.631 0.954 ( -1.321 -0.387 0.196) 1.390 0.976 ( 0.843 -0.410 -1.749) 1.984 1.008 ( 0.258 -0.488 0.005) 0.552 1.023 ( 1.881 0.123 -0.619) 1.984 1.064 ( 0.264 -0.081 -1.263) 1.293 1.100 ( 0.865 0.572 -1.214) 1.596 1.152 ( 1.179 -2.864 -0.149) 3.100 1.197 ( -1.713 -0.156 2.460) 3.002 1.209 ( 1.086 -0.684 0.516) 1.383 1.231 ( -0.001 0.379 1.829) 1.868 1.254 ( 1.308 -0.047 2.365) 2.703 1.261 ( -0.621 0.701 0.167) 0.951 1.301 ( 1.054 -0.296 1.260) 1.669 1.343 ( -0.030 0.307 1.470) 1.502 1.376 ( 1.360 1.649 0.130) 2.141 1.420 ( -0.476 1.597 0.469) 1.731 1.438 ( -0.232 0.130 -0.226) 0.349 1.453 ( -1.559 0.238 1.441) 2.136 1.472 ( 1.082 0.261 1.448) 1.827 1.480 ( -0.814 2.498 -1.782) 3.175 1.554 ( 0.650 2.618 -0.145) 2.701 1.600 ( -2.579 2.161 -0.560) 3.411 1.617 ( 0.364 -0.194 -0.183) 0.451 1.642 ( 0.157 3.019 -1.176) 3.244 1.672 ( -0.471 0.612 -0.289) 0.825 1.735 ( -0.727 -1.225 0.276) 1.451 1.752 ( -0.838 -0.281 2.719) 2.859 1.864 ( -0.325 -0.225 -0.488) 0.628 1.879 ( 1.956 0.619 -6.096) 6.432 1.936 ( -0.087 -4.033 1.893) 4.457 1.971 ( -0.555 0.002 -0.439) 0.708 1.991 ( -0.871 -0.698 -0.165) 1.128 2.077 ( -0.466 0.698 3.773) 3.865 2.084 ( -0.924 -0.335 -0.216) 1.007 2.143 ( 1.572 3.613 -2.639) 4.743 2.178 ( 0.776 0.922 -1.732) 2.110 2.196 ( -0.899 4.573 -1.114) 4.792 2.274 ( 2.232 0.572 -0.723) 2.415 2.379 ( -1.893 1.674 0.215) 2.536 2.416 ( -0.001 1.519 -3.497) 3.813 2.506 ( -0.061 3.368 -1.611) 3.734 2.532 ( -0.258 -0.396 1.476) 1.550 2.574 ( 0.678 2.549 -1.618) 3.095 2.593 ( -3.204 1.342 1.521) 3.792 2.745 ( -0.361 -1.066 1.810) 2.131 2.903 ( 0.964 -0.931 -1.057) 1.707 2.960 ( 0.029 -0.206 3.359) 3.365 3.176 ( 1.889 -4.528 -1.233) 5.059 3.203 ( 0.147 -0.356 -1.714) 1.757 3.310 ( 2.139 -1.259 -3.298) 4.128 3.467 ( -1.203 -0.150 0.296) 1.248 3.527 ( -1.468 -0.961 2.097) 2.734 3.582 ( -2.053 1.135 1.252) 2.659 3.671 ( 1.582 -0.860 -0.726) 1.942 3.698 ( 0.524 -0.353 -0.077) 0.637 3.742 ( 2.168 -0.637 -1.082) 2.506 3.810 ( -1.183 -0.845 1.725) 2.256 3.814 ( -0.500 0.162 1.846) 1.920 ======================= Grid point 42 (20/64) ======================= q-point: ( 0.40 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.256 ( -1.960 -5.678 -3.306) 6.856 0.407 ( 1.962 3.778 7.178) 8.345 0.546 ( -3.431 1.063 -2.572) 4.417 0.578 ( -2.101 -3.264 0.916) 3.988 0.629 ( 0.870 2.881 3.106) 4.325 0.689 ( -2.869 -1.412 -1.294) 3.450 0.737 ( 0.188 -2.213 -0.838) 2.373 0.745 ( 0.828 -3.451 -2.908) 4.588 0.780 ( -0.651 -1.933 0.609) 2.129 0.814 ( -1.611 -0.442 2.958) 3.397 0.856 ( 1.136 -3.173 0.654) 3.433 0.905 ( -1.278 -0.006 0.076) 1.280 0.923 ( -0.305 -0.144 -0.167) 0.376 0.954 ( -0.503 1.923 2.594) 3.268 0.962 ( 0.176 -0.110 1.865) 1.877 0.986 ( 0.332 -1.548 -0.429) 1.641 1.017 ( 1.540 0.003 -1.292) 2.010 1.067 ( 1.906 -1.270 1.371) 2.670 1.072 ( 1.729 0.499 -1.235) 2.183 1.106 ( -0.315 1.282 -0.113) 1.325 1.142 ( -1.632 -1.645 -0.086) 2.319 1.193 ( -1.919 0.288 2.286) 2.999 1.228 ( -0.128 1.113 -0.113) 1.126 1.236 ( 1.295 -0.634 -1.609) 2.160 1.262 ( -1.606 1.878 -0.574) 2.536 1.271 ( 0.835 -1.068 1.737) 2.203 1.321 ( -1.002 1.440 -0.031) 1.755 1.340 ( 0.717 1.507 2.328) 2.864 1.374 ( -4.842 2.059 0.706) 5.309 1.405 ( -2.239 2.115 3.100) 4.370 1.429 ( -0.046 -0.120 0.709) 0.720 1.444 ( -1.174 1.979 -1.977) 3.034 1.479 ( 3.507 0.388 3.296) 4.828 1.499 ( 0.604 -0.952 0.224) 1.150 1.530 ( -1.880 2.054 -0.203) 2.792 1.581 ( -1.682 0.963 1.321) 2.345 1.621 ( 2.368 0.558 -1.812) 3.034 1.647 ( 2.264 -1.165 -0.180) 2.552 1.680 ( 0.916 2.074 -1.259) 2.593 1.739 ( 1.651 -0.182 -1.083) 1.983 1.752 ( -0.626 0.471 -0.641) 1.012 1.843 ( -1.431 0.670 0.227) 1.597 1.879 ( 2.064 0.441 -4.590) 5.051 1.927 ( -0.453 -0.505 0.603) 0.908 1.964 ( -1.205 -0.412 1.038) 1.642 2.006 ( 0.223 -1.668 1.042) 1.979 2.061 ( -0.219 -1.008 0.494) 1.143 2.095 ( -1.301 0.312 2.865) 3.162 2.151 ( 1.715 1.218 -2.113) 2.981 2.157 ( -0.345 3.425 -1.901) 3.933 2.191 ( 0.798 3.629 -0.064) 3.716 2.292 ( 0.842 0.675 -1.509) 1.855 2.365 ( -0.180 2.381 0.072) 2.389 2.386 ( 0.676 2.735 -3.574) 4.551 2.497 ( -0.385 1.404 0.699) 1.615 2.539 ( -0.625 -0.045 1.182) 1.338 2.572 ( -0.024 1.467 0.827) 1.684 2.587 ( 0.854 1.928 -0.597) 2.192 2.755 ( -0.520 -1.272 2.359) 2.731 2.908 ( 0.611 -1.067 -1.065) 1.626 2.974 ( -1.219 -0.317 1.896) 2.276 3.179 ( 0.672 -1.737 -1.955) 2.700 3.196 ( 0.421 -2.122 -1.533) 2.652 3.320 ( 1.890 -1.467 -2.852) 3.723 3.450 ( -0.738 0.033 0.274) 0.788 3.518 ( -0.936 -0.898 1.239) 1.794 3.565 ( -0.762 1.568 0.777) 1.909 3.690 ( 0.605 -0.849 0.215) 1.064 3.708 ( 0.560 -0.169 0.119) 0.597 3.762 ( 1.057 -1.302 -1.423) 2.199 3.795 ( -1.558 -0.237 1.473) 2.157 3.822 ( -0.536 0.113 1.520) 1.616 ======================= Grid point 43 (21/64) ======================= q-point: (-0.40 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.189 ( -3.314 -4.964 3.392) 6.865 0.371 ( -6.191 6.248 -4.223) 9.757 0.537 ( 1.763 -0.236 6.959) 7.183 0.587 ( -0.546 -2.097 0.857) 2.331 0.648 ( 1.163 -0.763 -1.628) 2.141 0.711 ( 1.501 -0.376 0.607) 1.662 0.727 ( 0.307 -3.764 -0.879) 3.878 0.737 ( 1.736 -1.026 0.471) 2.070 0.782 ( -0.003 -2.308 0.875) 2.469 0.827 ( 0.477 0.347 0.167) 0.613 0.844 ( -4.854 2.314 0.770) 5.433 0.875 ( -0.480 1.050 -0.744) 1.373 0.903 ( -2.226 -2.546 2.306) 4.093 0.942 ( -0.431 0.449 -1.382) 1.516 0.973 ( -0.539 -1.104 0.949) 1.552 0.987 ( 0.518 -1.596 0.613) 1.786 1.035 ( 1.125 1.988 -1.432) 2.696 1.075 ( 0.032 -0.444 -2.964) 2.997 1.078 ( -1.644 -1.098 0.343) 2.007 1.108 ( 1.258 0.254 -1.072) 1.672 1.120 ( -0.103 -0.198 0.930) 0.957 1.162 ( -2.823 0.358 1.057) 3.035 1.209 ( -0.816 2.613 -0.705) 2.827 1.222 ( -2.022 1.911 0.502) 2.827 1.239 ( -0.086 -0.938 -1.756) 1.992 1.265 ( -2.380 -0.507 -0.143) 2.437 1.291 ( -0.217 0.672 -0.571) 0.908 1.315 ( 0.201 -1.830 1.679) 2.492 1.388 ( -2.077 0.381 0.205) 2.122 1.408 ( 0.065 0.459 1.041) 1.140 1.422 ( 0.266 2.533 2.388) 3.492 1.438 ( 0.657 1.168 -0.041) 1.341 1.496 ( -0.355 -0.392 -1.294) 1.398 1.505 ( -0.162 1.048 0.333) 1.111 1.568 ( 0.062 2.419 1.058) 2.641 1.578 ( 1.999 1.194 2.464) 3.390 1.666 ( -1.135 -0.501 0.909) 1.538 1.671 ( 1.633 -0.295 -0.474) 1.726 1.686 ( 1.748 2.254 0.105) 2.854 1.721 ( -1.561 -0.137 0.256) 1.588 1.764 ( 0.776 0.016 1.033) 1.292 1.830 ( 0.234 0.410 -0.135) 0.491 1.866 ( 1.738 0.953 -5.194) 5.560 1.922 ( -0.583 -1.909 1.145) 2.301 1.963 ( -1.791 -1.272 0.082) 2.198 1.992 ( 1.379 0.878 -0.174) 1.644 2.089 ( -0.891 1.143 2.481) 2.873 2.093 ( 0.330 -1.366 1.454) 2.022 2.135 ( -0.182 3.527 -1.935) 4.027 2.174 ( 2.265 0.540 -2.209) 3.210 2.212 ( 1.102 4.288 0.271) 4.436 2.275 ( -0.734 0.280 -2.397) 2.523 2.359 ( 0.274 2.154 -0.859) 2.335 2.402 ( 2.376 2.002 0.910) 3.238 2.502 ( 0.724 0.939 -0.163) 1.197 2.542 ( -0.166 -0.015 1.145) 1.157 2.580 ( 0.006 1.218 0.640) 1.376 2.600 ( 0.778 3.493 0.527) 3.617 2.770 ( -0.407 -1.536 3.088) 3.473 2.905 ( 0.161 -1.072 -1.205) 1.621 2.951 ( -2.595 -0.264 1.408) 2.965 3.166 ( -0.573 -3.449 -3.051) 4.640 3.188 ( 0.938 -0.023 -1.876) 2.098 3.327 ( 2.036 -1.625 -3.817) 4.621 3.449 ( -0.088 0.100 1.376) 1.382 3.518 ( -0.411 -1.019 1.448) 1.818 3.569 ( 0.312 1.280 0.980) 1.642 3.697 ( -0.243 -0.578 0.787) 1.006 3.711 ( -0.747 -0.376 -0.024) 0.837 3.745 ( -0.186 -2.147 -3.050) 3.735 3.797 ( -0.460 -0.079 2.185) 2.234 3.821 ( -0.929 0.182 1.503) 1.776 ======================= Grid point 44 (22/64) ======================= q-point: (-0.20 0.14 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.214 ( -2.983 1.328 6.915) 7.647 0.264 ( -2.440 8.044 5.319) 9.947 0.574 ( -3.560 4.331 6.921) 8.907 0.617 ( -0.439 3.491 0.896) 3.630 0.648 ( 0.572 -4.749 -1.825) 5.120 0.667 ( -2.511 0.922 0.641) 2.751 0.717 ( -1.069 -1.742 0.918) 2.240 0.761 ( -0.114 -1.778 -0.658) 1.899 0.793 ( 1.188 -4.652 -0.402) 4.818 0.826 ( 2.293 1.178 1.398) 2.932 0.839 ( 1.840 0.895 -3.052) 3.674 0.884 ( -0.840 -2.517 -0.078) 2.654 0.889 ( 1.783 0.952 -0.140) 2.026 0.938 ( 0.486 -0.459 -0.472) 0.818 0.977 ( 0.488 0.266 0.751) 0.935 0.994 ( -1.982 0.464 -0.167) 2.042 1.010 ( 0.520 -1.947 -0.996) 2.248 1.053 ( -0.787 0.557 -2.383) 2.571 1.065 ( -0.468 0.676 0.145) 0.835 1.103 ( 0.614 -0.200 -1.470) 1.606 1.130 ( -0.696 -0.940 0.459) 1.257 1.135 ( 0.145 0.300 1.943) 1.972 1.182 ( -0.930 0.592 -2.144) 2.411 1.205 ( -0.722 0.769 0.900) 1.386 1.218 ( -0.908 -0.063 0.666) 1.128 1.249 ( -0.336 -1.295 0.102) 1.342 1.284 ( -0.793 0.541 1.215) 1.549 1.330 ( 0.001 -2.961 0.219) 2.969 1.382 ( 0.301 0.793 1.564) 1.779 1.407 ( 0.196 1.549 0.405) 1.613 1.439 ( -0.040 1.164 0.684) 1.350 1.450 ( 0.568 1.178 1.478) 1.973 1.482 ( -0.713 0.607 -1.110) 1.452 1.503 ( -0.263 2.093 -0.871) 2.282 1.571 ( -0.366 3.527 0.655) 3.606 1.598 ( -2.729 1.105 -2.021) 3.570 1.603 ( 0.075 -0.194 -0.543) 0.581 1.684 ( 1.140 0.541 0.045) 1.263 1.710 ( -1.992 -0.634 2.728) 3.437 1.718 ( -0.913 1.696 0.625) 2.025 1.796 ( -0.449 -1.145 4.463) 4.630 1.843 ( 0.018 0.941 1.385) 1.674 1.874 ( 3.101 0.322 -3.032) 4.349 1.913 ( -0.233 -5.094 0.380) 5.113 1.962 ( 1.488 1.042 -0.431) 1.867 2.009 ( 1.219 0.318 -2.287) 2.611 2.079 ( -2.267 0.107 2.675) 3.509 2.109 ( -0.403 -1.275 0.825) 1.571 2.129 ( 2.215 5.400 -2.835) 6.489 2.180 ( 0.692 1.442 -2.657) 3.101 2.222 ( 0.009 4.807 -0.445) 4.827 2.236 ( -0.928 0.416 -1.362) 1.700 2.373 ( 1.741 1.212 -0.124) 2.125 2.447 ( 0.182 -1.112 1.018) 1.519 2.524 ( 1.913 0.696 -1.282) 2.406 2.544 ( -0.592 -0.578 0.339) 0.894 2.581 ( -0.189 1.533 -0.075) 1.546 2.658 ( 4.385 4.523 2.639) 6.830 2.806 ( 0.900 -2.148 4.602) 5.158 2.894 ( -0.005 -1.119 -1.546) 1.908 2.922 ( -2.084 -0.129 2.749) 3.453 3.086 ( -4.104 -2.373 -4.244) 6.363 3.201 ( 1.686 0.309 -1.292) 2.147 3.321 ( 1.703 -1.455 -5.201) 5.663 3.470 ( 0.183 -0.193 2.407) 2.422 3.523 ( -0.851 -1.090 2.062) 2.483 3.594 ( 1.238 0.024 1.656) 2.068 3.674 ( -1.595 -1.186 -2.507) 3.199 3.699 ( -0.329 -0.525 0.272) 0.677 3.714 ( -1.044 -1.081 -1.295) 1.984 3.802 ( -1.046 -0.283 2.120) 2.381 3.819 ( -1.185 0.043 2.106) 2.417 ======================= Grid point 45 (23/64) ======================= q-point: ( 0.00 0.29 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.363 ( 0.707 6.242 -1.511) 6.461 0.399 ( -2.856 5.990 3.633) 7.565 0.553 ( 1.145 -4.778 -0.750) 4.970 0.596 ( -0.326 -3.346 1.391) 3.638 0.618 ( -0.495 0.190 -1.434) 1.529 0.672 ( -1.797 -2.552 0.537) 3.167 0.735 ( 3.792 2.553 -0.721) 4.627 0.746 ( -2.187 0.182 2.874) 3.616 0.795 ( 1.447 0.754 2.043) 2.615 0.830 ( -1.624 0.068 1.467) 2.189 0.859 ( 0.739 -1.865 -1.180) 2.328 0.878 ( 0.540 0.410 0.933) 1.153 0.912 ( -0.196 -0.732 0.425) 0.869 0.928 ( -1.162 1.546 1.087) 2.218 0.978 ( -1.236 -0.154 -0.361) 1.296 0.980 ( 0.018 1.689 -1.282) 2.120 1.004 ( 0.084 1.162 -0.427) 1.241 1.027 ( -2.640 -0.836 -0.352) 2.792 1.051 ( 1.252 0.901 -0.965) 1.819 1.089 ( -0.419 -1.606 -2.219) 2.770 1.122 ( -0.816 -1.123 0.633) 1.525 1.128 ( 1.240 -1.585 2.505) 3.213 1.173 ( -0.184 1.077 0.785) 1.345 1.193 ( 1.924 -0.946 1.696) 2.734 1.224 ( -0.451 -0.392 0.819) 1.014 1.250 ( 1.108 0.852 2.576) 2.931 1.284 ( 0.409 -0.506 2.089) 2.188 1.309 ( 1.019 -0.510 1.204) 1.657 1.391 ( -2.125 -1.566 1.720) 3.150 1.453 ( -0.178 2.306 -0.060) 2.314 1.468 ( 0.060 2.848 0.690) 2.931 1.489 ( 1.362 2.192 -1.888) 3.198 1.505 ( -1.469 2.536 -1.810) 3.445 1.560 ( 1.416 0.820 -1.083) 1.963 1.576 ( -0.953 3.483 0.787) 3.696 1.600 ( 2.386 -0.819 -0.279) 2.538 1.645 ( -1.328 1.173 1.965) 2.645 1.688 ( -0.405 0.125 1.394) 1.457 1.722 ( -2.876 -2.483 0.872) 3.898 1.727 ( -0.297 1.263 -1.295) 1.834 1.741 ( -0.232 -0.427 1.658) 1.727 1.801 ( -0.184 -4.089 3.035) 5.096 1.893 ( -1.199 1.974 1.662) 2.846 1.923 ( 1.520 2.025 -4.867) 5.486 1.988 ( -0.669 -0.515 -0.397) 0.933 2.004 ( -0.097 -0.043 -1.615) 1.619 2.068 ( 0.094 0.352 0.773) 0.855 2.084 ( -0.215 -0.999 0.174) 1.036 2.193 ( -0.203 1.209 0.316) 1.266 2.215 ( 0.376 1.649 -1.785) 2.459 2.273 ( 2.371 3.186 -1.543) 4.261 2.304 ( 0.274 3.804 -2.055) 4.332 2.430 ( -0.890 2.002 2.088) 3.026 2.443 ( 1.186 1.045 -1.640) 2.278 2.515 ( -0.328 -0.731 0.094) 0.807 2.546 ( 0.526 -0.010 -0.565) 0.772 2.614 ( 0.068 2.070 -0.330) 2.097 2.714 ( -0.667 -1.382 1.618) 2.230 2.768 ( -3.698 2.543 -3.602) 5.755 2.867 ( 1.184 -1.337 -0.840) 1.974 2.932 ( -0.800 0.396 4.001) 4.100 3.034 ( 1.556 -3.044 1.867) 3.895 3.217 ( 0.769 0.339 -1.998) 2.168 3.277 ( 1.875 -1.669 -4.171) 4.868 3.475 ( -0.760 -0.276 1.202) 1.448 3.504 ( -0.995 -1.215 2.736) 3.155 3.614 ( -0.588 0.608 1.399) 1.635 3.639 ( 1.089 -0.191 -1.324) 1.725 3.684 ( 0.021 0.000 -0.276) 0.277 3.712 ( 0.523 -0.294 0.487) 0.772 3.801 ( -0.737 -0.063 1.652) 1.809 3.814 ( -0.930 -0.076 1.576) 1.832 ======================= Grid point 46 (24/64) ======================= q-point: ( 0.20 0.29 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.295 ( -8.466 0.879 5.090) 9.917 0.413 ( 1.958 5.048 -0.154) 5.417 0.518 ( -3.265 -3.333 -1.308) 4.846 0.597 ( 1.751 -4.573 -1.123) 5.024 0.639 ( 1.314 1.846 2.096) 3.087 0.646 ( -0.341 -2.563 -1.460) 2.969 0.717 ( -2.700 -1.242 -0.026) 2.972 0.763 ( -1.831 1.582 1.991) 3.134 0.799 ( -2.006 -1.873 1.446) 3.102 0.814 ( -4.062 -0.754 0.520) 4.164 0.853 ( -2.769 -0.315 -0.226) 2.796 0.888 ( 5.154 1.694 -1.276) 5.574 0.894 ( -0.703 -1.194 -0.250) 1.408 0.940 ( 1.044 0.058 2.229) 2.462 0.961 ( -0.765 -1.213 1.058) 1.782 0.978 ( -0.199 2.134 1.006) 2.368 0.999 ( -0.010 -0.437 0.096) 0.448 1.019 ( 0.766 -0.228 -1.950) 2.108 1.048 ( 1.375 -0.951 -2.741) 3.210 1.105 ( 1.924 -1.172 0.412) 2.290 1.140 ( 0.519 2.361 2.030) 3.157 1.171 ( 0.409 -1.001 1.770) 2.074 1.196 ( 1.161 -1.340 2.799) 3.313 1.240 ( 1.374 -0.075 2.477) 2.833 1.244 ( 0.212 -1.109 0.599) 1.278 1.269 ( 0.881 2.402 1.658) 3.049 1.316 ( 0.865 0.984 0.220) 1.329 1.342 ( 0.225 -0.026 1.865) 1.878 1.400 ( 2.204 0.992 2.411) 3.414 1.442 ( -0.139 0.540 -1.715) 1.804 1.446 ( -0.639 0.801 -1.027) 1.451 1.492 ( -1.396 2.067 1.922) 3.149 1.497 ( 0.931 3.508 -1.331) 3.866 1.551 ( -1.684 3.453 0.340) 3.857 1.589 ( 2.218 0.637 -0.830) 2.452 1.612 ( -1.636 0.140 0.990) 1.917 1.650 ( -0.307 0.512 -0.015) 0.598 1.671 ( -4.518 1.353 -0.554) 4.749 1.686 ( 0.066 -0.020 0.302) 0.310 1.712 ( 1.095 -0.430 -1.716) 2.080 1.743 ( -0.845 -0.542 3.084) 3.243 1.843 ( 1.335 -3.399 2.900) 4.664 1.881 ( -0.566 0.704 0.753) 1.176 1.902 ( 1.694 1.048 -5.519) 5.868 1.960 ( -1.046 -0.880 -0.509) 1.458 1.979 ( -1.353 -0.802 -1.337) 2.064 2.072 ( -0.898 -0.648 -0.303) 1.148 2.088 ( -0.093 0.233 2.343) 2.357 2.194 ( 0.077 0.867 -0.188) 0.891 2.200 ( -0.151 1.865 -1.414) 2.345 2.289 ( 0.019 4.437 -1.590) 4.713 2.310 ( 2.489 2.899 -1.053) 3.963 2.424 ( -0.142 2.509 -0.371) 2.540 2.446 ( 0.222 1.642 -1.086) 1.981 2.523 ( 0.015 -0.658 1.114) 1.294 2.546 ( 0.198 0.546 -1.119) 1.261 2.611 ( -0.369 1.853 0.098) 1.892 2.667 ( -2.407 4.958 -2.535) 6.066 2.719 ( -0.606 -1.469 1.528) 2.204 2.876 ( 0.763 -1.822 -1.168) 2.294 2.959 ( -0.341 0.211 3.643) 3.665 3.080 ( 1.413 -4.596 1.018) 4.915 3.205 ( 0.290 0.373 -2.393) 2.439 3.279 ( 1.839 -1.798 -3.261) 4.153 3.465 ( -1.211 -0.004 0.901) 1.510 3.505 ( -1.294 -1.194 2.055) 2.706 3.608 ( -1.085 1.504 1.149) 2.182 3.656 ( 1.345 -0.553 -0.354) 1.497 3.690 ( 0.744 -0.397 -0.359) 0.917 3.729 ( 0.740 -0.938 0.026) 1.195 3.800 ( -0.896 -0.094 1.464) 1.719 3.816 ( -0.326 -0.039 1.433) 1.470 ======================= Grid point 47 (25/64) ======================= q-point: ( 0.40 0.29 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.166 ( -9.678 0.165 5.045) 10.915 0.463 ( 1.627 0.495 3.708) 4.079 0.475 ( -0.601 -4.716 0.797) 4.820 0.599 ( -1.111 -0.606 -3.458) 3.682 0.634 ( 0.607 -2.528 -0.394) 2.630 0.640 ( -2.387 -1.422 -2.257) 3.579 0.692 ( 1.521 0.103 0.450) 1.589 0.733 ( -2.475 1.260 1.489) 3.151 0.761 ( -1.727 -0.028 0.965) 1.979 0.789 ( -0.331 -1.256 0.779) 1.515 0.818 ( -0.499 -0.697 1.586) 1.803 0.881 ( -0.872 -1.971 1.812) 2.816 0.931 ( -1.019 0.894 -0.863) 1.607 0.955 ( -0.459 -1.344 -0.825) 1.643 0.968 ( -0.110 -0.093 1.237) 1.245 0.997 ( 1.225 0.194 0.062) 1.242 1.008 ( 2.310 -1.318 0.908) 2.810 1.037 ( 2.279 0.092 -0.127) 2.284 1.063 ( 1.955 -0.104 -2.007) 2.803 1.125 ( -0.196 0.360 -0.674) 0.789 1.147 ( -1.093 1.127 2.336) 2.815 1.191 ( -0.681 -1.309 2.587) 2.978 1.219 ( -0.921 0.135 0.416) 1.019 1.234 ( -0.248 -0.748 -0.723) 1.070 1.262 ( 0.642 0.202 -0.123) 0.684 1.313 ( -0.800 2.774 0.358) 2.909 1.330 ( 0.819 0.022 -2.546) 2.675 1.372 ( 1.433 2.453 2.451) 3.752 1.415 ( -3.098 0.613 -0.339) 3.176 1.435 ( -0.385 1.185 0.826) 1.495 1.456 ( -1.743 0.712 0.936) 2.103 1.468 ( -1.764 5.409 1.640) 5.921 1.495 ( 2.291 0.201 1.076) 2.539 1.529 ( -0.767 1.574 1.390) 2.235 1.570 ( -2.936 2.314 0.018) 3.739 1.610 ( -0.942 1.075 2.861) 3.198 1.621 ( 1.050 -0.376 -0.816) 1.381 1.649 ( 1.948 1.985 -0.869) 2.913 1.699 ( 1.030 -0.179 -0.703) 1.260 1.731 ( 1.597 -0.495 -0.557) 1.762 1.750 ( -0.961 -0.969 0.726) 1.546 1.859 ( -0.763 0.617 -0.359) 1.045 1.885 ( 1.270 -0.331 -2.604) 2.915 1.908 ( 0.998 -1.220 0.027) 1.577 1.928 ( -1.823 -2.106 0.833) 2.908 1.983 ( 3.084 -1.233 -0.627) 3.380 2.046 ( -1.707 -0.158 0.132) 1.720 2.098 ( -1.023 -0.162 2.294) 2.517 2.178 ( -0.159 1.486 -1.352) 2.015 2.201 ( 0.157 0.811 0.327) 0.888 2.282 ( 0.481 5.168 -0.894) 5.267 2.334 ( 1.242 3.227 -1.796) 3.896 2.422 ( 0.315 3.009 -0.563) 3.077 2.436 ( 0.324 2.405 -1.884) 3.072 2.519 ( -0.644 0.268 0.289) 0.755 2.535 ( -0.566 -0.235 -0.165) 0.635 2.604 ( -0.311 2.012 0.660) 2.140 2.652 ( 1.584 4.358 -0.869) 4.718 2.724 ( -0.717 -1.778 2.213) 2.928 2.877 ( 0.600 -2.159 -1.224) 2.553 2.971 ( -1.429 0.090 2.286) 2.697 3.099 ( 0.089 -4.661 0.159) 4.665 3.193 ( 0.818 0.511 -2.250) 2.448 3.283 ( 1.683 -2.122 -2.993) 4.037 3.453 ( -0.888 0.258 0.989) 1.354 3.498 ( -0.983 -1.074 1.404) 2.023 3.600 ( -0.641 1.962 0.628) 2.158 3.676 ( 0.664 -0.651 0.307) 0.979 3.700 ( 0.462 -0.579 0.099) 0.747 3.730 ( -0.308 -1.778 -0.990) 2.058 3.798 ( -0.617 0.424 1.417) 1.603 3.822 ( -0.393 -0.083 1.230) 1.294 ======================= Grid point 48 (26/64) ======================= q-point: (-0.40 0.29 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.142 ( 2.228 4.280 9.000) 10.212 0.480 ( -1.839 1.382 -3.115) 3.872 0.508 ( 1.875 -3.239 0.445) 3.769 0.554 ( -0.021 1.623 4.025) 4.340 0.618 ( 1.307 -4.455 -1.549) 4.894 0.652 ( 0.584 -1.787 0.703) 2.007 0.679 ( -0.783 -1.847 -0.878) 2.190 0.715 ( -0.299 1.510 0.465) 1.608 0.783 ( 1.285 -0.004 1.763) 2.182 0.815 ( 2.521 -1.185 -0.257) 2.798 0.837 ( 0.350 -1.011 1.924) 2.202 0.875 ( -2.050 -1.845 0.247) 2.769 0.901 ( -0.700 0.794 -0.879) 1.376 0.940 ( 0.406 -0.942 0.378) 1.093 0.975 ( -0.441 -1.030 0.606) 1.274 0.997 ( -2.503 2.350 1.856) 3.903 1.049 ( 1.934 -1.430 -1.524) 2.848 1.070 ( 0.254 0.501 -0.103) 0.572 1.079 ( 1.231 2.539 -0.940) 2.974 1.109 ( 0.066 0.147 0.556) 0.579 1.140 ( -2.487 2.496 1.690) 3.908 1.167 ( -2.417 0.121 0.657) 2.508 1.200 ( -0.738 -2.038 -2.124) 3.035 1.231 ( 0.031 -0.336 -1.306) 1.349 1.257 ( -1.058 -1.066 1.795) 2.341 1.280 ( -3.859 3.496 0.487) 5.230 1.285 ( -2.320 0.564 -3.323) 4.092 1.319 ( -2.293 1.273 -0.137) 2.626 1.367 ( -0.292 -1.710 -0.347) 1.770 1.418 ( -1.100 1.977 0.701) 2.369 1.456 ( 0.312 0.767 1.392) 1.620 1.497 ( 1.288 3.177 -0.367) 3.448 1.517 ( -1.453 2.660 0.456) 3.065 1.545 ( -0.274 1.522 2.760) 3.164 1.594 ( 1.611 1.380 0.845) 2.283 1.615 ( 1.167 0.936 -0.005) 1.496 1.644 ( 1.113 -0.854 2.042) 2.477 1.676 ( -0.758 0.890 0.976) 1.523 1.705 ( -0.356 -0.522 0.039) 0.633 1.726 ( 0.045 -0.100 1.422) 1.426 1.760 ( 0.987 -0.200 0.326) 1.058 1.830 ( -2.349 -1.423 -0.582) 2.807 1.873 ( -1.122 -0.835 1.478) 2.035 1.901 ( 2.757 2.120 -4.922) 6.027 1.959 ( 1.571 -0.033 0.908) 1.814 2.006 ( -0.288 0.741 -0.360) 0.873 2.049 ( 1.770 -2.791 0.519) 3.345 2.096 ( -1.156 -0.280 1.582) 1.979 2.174 ( 0.620 0.892 -0.529) 1.208 2.208 ( 0.462 1.041 -0.006) 1.139 2.285 ( 0.773 3.860 -1.871) 4.359 2.323 ( 0.150 3.918 -2.388) 4.591 2.416 ( -0.568 3.350 -0.008) 3.398 2.436 ( 1.004 1.657 -0.947) 2.157 2.520 ( 1.004 0.629 -0.703) 1.377 2.531 ( -0.278 -0.974 0.820) 1.304 2.611 ( -0.037 1.892 1.096) 2.187 2.683 ( 1.646 4.191 0.534) 4.534 2.734 ( -0.007 -1.764 2.281) 2.883 2.877 ( 0.645 -1.701 -1.312) 2.243 2.950 ( -2.584 0.227 1.796) 3.154 3.084 ( -1.515 -4.465 -0.811) 4.784 3.196 ( 1.516 0.664 -2.043) 2.629 3.287 ( 1.830 -2.279 -3.481) 4.545 3.453 ( -0.350 0.279 1.578) 1.640 3.497 ( -0.614 -1.119 1.527) 1.990 3.598 ( -0.085 1.686 0.489) 1.757 3.682 ( -0.481 -0.990 0.211) 1.120 3.700 ( -0.936 -0.688 -0.224) 1.183 3.709 ( 0.120 -1.216 -1.197) 1.710 3.801 ( -0.622 0.394 1.556) 1.721 3.823 ( -0.768 -0.046 1.258) 1.475 ======================= Grid point 49 (27/64) ======================= q-point: (-0.20 0.29 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.296 ( 6.328 5.929 2.471) 9.017 0.418 ( -2.139 6.407 0.565) 6.779 0.538 ( 1.156 -4.510 -0.597) 4.694 0.589 ( -0.416 -1.601 2.163) 2.723 0.621 ( -0.136 -2.806 0.771) 2.913 0.681 ( 3.075 1.795 -1.561) 3.888 0.686 ( -0.114 -1.848 1.313) 2.270 0.737 ( 2.740 -1.062 -0.259) 2.950 0.806 ( -4.782 0.970 0.973) 4.976 0.824 ( 0.762 0.163 1.905) 2.058 0.845 ( 2.279 -1.047 -2.769) 3.735 0.858 ( -0.017 0.153 1.903) 1.910 0.905 ( 1.328 0.134 0.232) 1.354 0.925 ( -2.474 -0.408 0.514) 2.560 0.973 ( 1.726 -0.405 1.055) 2.064 1.004 ( 0.330 0.780 0.527) 0.998 1.026 ( -3.235 3.106 -1.278) 4.664 1.061 ( -1.136 0.218 1.054) 1.565 1.079 ( -0.968 1.233 -1.480) 2.156 1.100 ( 0.396 0.262 -1.506) 1.579 1.129 ( -0.653 0.409 1.139) 1.375 1.134 ( -1.930 0.314 2.187) 2.933 1.163 ( -0.615 -1.896 -2.597) 3.274 1.209 ( -2.146 -0.112 -1.536) 2.641 1.221 ( -1.344 -0.677 1.661) 2.241 1.230 ( -0.370 0.574 -0.119) 0.693 1.278 ( -0.404 -1.149 2.112) 2.438 1.286 ( -0.844 -0.479 0.421) 1.058 1.391 ( 0.867 -2.180 1.739) 2.920 1.437 ( 1.550 3.770 1.025) 4.203 1.469 ( -0.242 2.037 0.569) 2.129 1.484 ( -0.204 2.141 -1.602) 2.682 1.518 ( 1.200 2.128 -0.385) 2.473 1.559 ( -0.277 -0.103 1.090) 1.129 1.586 ( -2.327 2.496 0.391) 3.435 1.601 ( -0.922 0.047 -1.456) 1.724 1.648 ( -0.702 2.366 1.388) 2.832 1.686 ( 0.139 -0.759 0.887) 1.176 1.709 ( 0.387 0.180 0.947) 1.039 1.757 ( -0.572 -0.291 1.565) 1.691 1.761 ( -1.863 -3.055 -0.040) 3.579 1.789 ( -1.313 -2.353 2.218) 3.490 1.883 ( 0.299 2.561 1.741) 3.111 1.916 ( 2.851 2.383 -3.420) 5.050 1.984 ( 1.052 1.088 -0.262) 1.536 2.009 ( 1.092 -0.305 -1.482) 1.866 2.075 ( 0.038 -1.408 0.565) 1.517 2.082 ( -0.771 -0.728 0.254) 1.090 2.188 ( 0.519 1.165 0.559) 1.392 2.215 ( 0.557 0.771 -0.533) 1.090 2.268 ( 0.742 3.486 -3.619) 5.079 2.314 ( 0.554 3.906 -1.812) 4.341 2.415 ( 0.387 2.899 0.536) 2.973 2.443 ( 0.064 0.598 0.003) 0.602 2.527 ( -0.638 -0.848 0.130) 1.070 2.537 ( 0.835 0.069 -0.151) 0.851 2.615 ( -0.103 1.855 0.173) 1.866 2.707 ( 0.210 0.060 0.945) 0.970 2.783 ( 2.586 0.592 1.848) 3.233 2.872 ( -0.020 -1.047 -1.786) 2.070 2.924 ( -2.033 0.495 2.939) 3.608 3.035 ( -2.324 -2.858 -0.645) 3.740 3.210 ( 1.745 0.582 -1.839) 2.601 3.284 ( 1.670 -2.043 -4.302) 5.046 3.466 ( -0.103 -0.091 2.090) 2.094 3.500 ( -0.822 -1.185 1.938) 2.416 3.605 ( 0.178 0.972 0.825) 1.287 3.653 ( -0.867 -0.801 -1.972) 2.298 3.691 ( -0.445 -0.206 0.132) 0.508 3.705 ( -0.166 -0.417 0.361) 0.576 3.801 ( -0.852 0.171 1.544) 1.772 3.819 ( -1.026 -0.086 1.544) 1.856 ======================= Grid point 50 (28/64) ======================= q-point: ( 0.00 0.43 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.418 ( -2.653 1.333 -1.474) 3.315 0.458 ( -1.094 -2.503 -1.711) 3.224 0.510 ( 1.709 1.996 1.149) 2.868 0.543 ( -0.993 -1.866 1.143) 2.403 0.660 ( 0.044 3.599 0.217) 3.605 0.679 ( 0.008 3.239 -1.037) 3.401 0.727 ( -0.499 -2.124 0.121) 2.185 0.752 ( 1.868 -3.388 -1.395) 4.112 0.805 ( 0.187 3.890 -0.011) 3.895 0.827 ( -2.377 -0.665 2.478) 3.498 0.830 ( -1.012 -1.180 2.882) 3.275 0.864 ( 2.049 -1.462 -0.250) 2.530 0.902 ( 1.151 -0.143 0.999) 1.531 0.911 ( 0.275 -1.844 1.847) 2.625 0.984 ( -2.286 1.035 -1.382) 2.865 1.004 ( -2.294 -0.747 -0.577) 2.481 1.020 ( -0.845 0.286 -2.708) 2.851 1.030 ( 0.406 0.545 0.710) 0.983 1.047 ( -0.043 -1.070 -2.364) 2.595 1.061 ( -1.154 -1.381 -0.926) 2.024 1.113 ( 0.455 0.767 0.567) 1.057 1.122 ( 0.121 0.320 0.225) 0.409 1.185 ( 0.991 -0.030 1.745) 2.007 1.196 ( 0.015 -0.797 1.653) 1.835 1.243 ( -1.281 2.825 3.474) 4.657 1.263 ( 1.276 0.296 3.520) 3.756 1.297 ( 1.688 1.326 1.710) 2.745 1.324 ( 0.142 0.673 1.793) 1.920 1.369 ( -0.225 2.828 1.990) 3.465 1.480 ( -0.180 -1.390 -0.667) 1.552 1.507 ( 0.221 -0.760 -0.338) 0.861 1.514 ( -1.914 0.529 -1.878) 2.733 1.535 ( 1.357 1.534 -1.072) 2.312 1.573 ( 0.969 1.260 0.658) 1.720 1.585 ( 1.337 -0.922 0.684) 1.762 1.595 ( 0.303 -4.543 0.354) 4.567 1.638 ( -2.286 1.662 2.178) 3.568 1.652 ( -1.870 -0.086 1.235) 2.242 1.709 ( 1.496 0.889 0.484) 1.806 1.728 ( 0.155 -0.904 0.912) 1.293 1.762 ( -1.707 0.861 0.305) 1.936 1.771 ( -0.680 -0.323 1.112) 1.343 1.936 ( -0.687 2.205 -0.785) 2.440 1.963 ( 0.499 1.602 -3.422) 3.811 1.972 ( -1.604 -0.840 -1.110) 2.124 1.996 ( -1.181 -0.991 -0.684) 1.686 2.066 ( 0.734 -0.221 -0.373) 0.853 2.070 ( 0.947 -0.479 -0.433) 1.147 2.213 ( -0.290 0.871 1.020) 1.372 2.224 ( -0.076 -0.220 0.775) 0.809 2.332 ( 1.799 2.264 -2.010) 3.521 2.349 ( 0.932 0.695 -1.917) 2.242 2.463 ( -0.189 1.425 -0.008) 1.437 2.480 ( -0.780 1.595 0.980) 2.028 2.496 ( 0.586 -0.279 -0.000) 0.649 2.531 ( 0.424 -1.643 0.008) 1.697 2.653 ( -0.095 1.850 0.308) 1.878 2.685 ( -0.419 -1.537 1.082) 1.926 2.813 ( -1.168 1.989 -2.634) 3.502 2.844 ( 0.388 -1.229 -1.677) 2.115 2.947 ( -0.585 1.227 3.305) 3.574 2.981 ( -0.021 -2.325 2.376) 3.324 3.228 ( 1.157 0.749 -2.822) 3.140 3.247 ( 1.602 -1.308 -3.496) 4.062 3.474 ( -0.825 0.212 1.686) 1.889 3.484 ( -0.887 -0.817 2.250) 2.553 3.628 ( 0.112 0.648 0.486) 0.818 3.636 ( 0.510 -0.208 -0.424) 0.695 3.688 ( -0.218 0.458 0.330) 0.605 3.701 ( -0.038 -0.774 0.855) 1.154 3.804 ( -0.551 0.321 0.969) 1.160 3.810 ( -0.613 -0.284 1.049) 1.248 ======================= Grid point 51 (29/64) ======================= q-point: ( 0.20 0.43 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.340 ( -5.125 3.671 1.289) 6.434 0.420 ( -1.612 -3.725 -0.344) 4.073 0.487 ( -3.897 0.414 -0.691) 3.980 0.523 ( -0.963 -2.972 -0.356) 3.144 0.644 ( -0.724 2.590 -1.387) 3.026 0.689 ( -0.200 1.209 0.684) 1.404 0.708 ( -1.671 0.151 0.711) 1.822 0.734 ( -1.407 -2.752 0.268) 3.103 0.795 ( -1.511 0.367 1.188) 1.957 0.802 ( -1.771 -0.029 1.271) 2.180 0.853 ( -0.364 0.564 1.279) 1.444 0.883 ( -3.174 -0.729 0.647) 3.320 0.912 ( 1.095 0.176 -0.108) 1.115 0.936 ( 3.196 0.080 0.166) 3.202 0.945 ( -0.926 0.346 1.707) 1.972 0.971 ( -1.261 -1.822 0.314) 2.238 0.989 ( -0.212 0.087 -2.807) 2.816 1.015 ( 1.957 -1.311 -3.666) 4.358 1.048 ( 1.268 1.318 -0.542) 1.907 1.080 ( 1.169 -1.632 0.199) 2.017 1.149 ( 0.788 0.525 2.793) 2.949 1.164 ( 1.912 -0.778 2.599) 3.319 1.198 ( -0.829 0.512 1.122) 1.486 1.212 ( -0.120 -1.211 1.163) 1.683 1.276 ( 2.130 2.246 1.667) 3.515 1.311 ( 1.042 -0.953 2.083) 2.517 1.347 ( 2.197 3.015 0.233) 3.738 1.365 ( 2.108 2.215 1.565) 3.435 1.408 ( 1.899 1.815 2.617) 3.708 1.453 ( -1.077 0.358 -0.764) 1.368 1.465 ( -1.142 1.002 -0.992) 1.814 1.516 ( 0.728 -1.440 -0.010) 1.614 1.549 ( 0.465 0.364 -1.761) 1.857 1.560 ( -2.692 -2.023 0.331) 3.384 1.606 ( 1.706 1.711 0.565) 2.481 1.622 ( -1.231 0.829 1.745) 2.291 1.629 ( -1.585 0.470 2.347) 2.871 1.652 ( 3.022 -2.131 0.109) 3.699 1.709 ( -1.997 0.622 -0.145) 2.097 1.720 ( -1.271 -0.454 1.264) 1.849 1.748 ( -0.444 2.265 0.372) 2.338 1.793 ( 1.344 -2.044 1.260) 2.752 1.902 ( -3.071 1.300 1.103) 3.512 1.919 ( -1.089 0.361 -2.513) 2.763 1.944 ( 0.429 -0.552 -3.383) 3.455 1.955 ( -0.824 -1.390 -2.694) 3.142 2.068 ( -0.263 0.431 0.145) 0.525 2.082 ( 0.021 -0.744 0.887) 1.158 2.212 ( -0.683 0.867 0.816) 1.372 2.220 ( -0.834 0.207 0.178) 0.878 2.353 ( 1.397 1.993 -1.228) 2.726 2.359 ( 2.065 1.496 -1.184) 2.812 2.463 ( 0.694 1.435 -0.974) 1.868 2.477 ( 0.057 0.817 0.244) 0.854 2.510 ( 0.174 0.115 0.390) 0.443 2.536 ( -0.010 -1.391 -0.269) 1.416 2.650 ( -0.503 2.055 0.519) 2.179 2.686 ( -0.706 -1.658 1.612) 2.418 2.760 ( -1.146 4.254 -2.740) 5.188 2.830 ( 0.056 -2.957 -1.828) 3.477 2.972 ( -0.274 1.179 3.177) 3.400 3.008 ( 0.311 -2.739 2.230) 3.545 3.219 ( 0.831 1.051 -2.947) 3.238 3.245 ( 1.399 -1.636 -3.204) 3.860 3.469 ( -1.191 0.500 1.516) 1.991 3.484 ( -1.185 -0.991 1.883) 2.436 3.635 ( -0.067 1.088 0.835) 1.373 3.648 ( 0.834 -0.404 0.141) 0.938 3.688 ( 0.162 0.413 -0.119) 0.460 3.706 ( -0.173 -1.240 0.454) 1.332 3.804 ( -0.328 0.425 0.962) 1.101 3.812 ( -0.216 -0.333 1.042) 1.115 ======================= Grid point 52 (30/64) ======================= q-point: ( 0.40 0.43 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.278 ( -3.274 8.355 3.253) 9.545 0.404 ( -0.748 -3.671 0.902) 3.853 0.433 ( -0.855 -0.854 2.023) 2.357 0.497 ( -0.504 -6.307 -1.328) 6.465 0.625 ( -0.842 0.806 0.253) 1.193 0.657 ( -2.046 -1.851 -0.646) 2.833 0.687 ( -0.704 2.743 -0.107) 2.834 0.739 ( 0.128 -2.142 1.559) 2.653 0.777 ( -1.282 2.034 0.644) 2.489 0.791 ( 0.198 0.428 -0.488) 0.679 0.829 ( -1.625 1.460 0.515) 2.244 0.854 ( -1.315 -0.879 1.534) 2.203 0.926 ( -0.318 -1.267 -0.215) 1.323 0.936 ( -1.402 -1.272 0.430) 1.941 0.947 ( 0.057 -0.241 0.759) 0.798 0.965 ( -0.227 -1.672 1.260) 2.106 1.025 ( 3.692 2.237 -0.626) 4.362 1.053 ( 3.207 0.116 -0.721) 3.289 1.065 ( 1.348 0.630 -0.396) 1.539 1.101 ( 0.880 -2.370 0.724) 2.630 1.176 ( -1.285 1.383 0.786) 2.045 1.180 ( -0.114 0.359 2.537) 2.564 1.211 ( -0.652 -0.712 1.152) 1.503 1.217 ( -0.738 -0.922 2.784) 3.024 1.280 ( -0.190 1.529 -3.320) 3.660 1.312 ( -0.359 -1.428 -3.544) 3.837 1.368 ( 1.105 2.419 -1.979) 3.315 1.405 ( -1.269 -1.156 -2.336) 2.899 1.441 ( 1.494 2.822 1.240) 3.426 1.476 ( 0.897 0.807 0.679) 1.384 1.482 ( -0.451 0.840 0.813) 1.253 1.487 ( -0.566 2.864 2.101) 3.597 1.523 ( -1.648 -1.613 1.979) 3.039 1.546 ( -0.708 -0.259 2.803) 2.903 1.604 ( -1.260 2.390 -0.017) 2.702 1.633 ( -0.202 0.123 1.712) 1.728 1.648 ( 0.419 2.889 1.191) 3.153 1.671 ( -0.463 -0.363 0.094) 0.596 1.693 ( 1.161 0.314 0.229) 1.224 1.714 ( -1.392 -2.002 0.766) 2.556 1.737 ( 0.658 1.989 -0.045) 2.095 1.820 ( -0.712 -4.838 0.980) 4.987 1.873 ( -1.679 0.104 2.280) 2.833 1.883 ( -1.157 -1.061 2.301) 2.786 1.928 ( 3.101 1.410 -5.557) 6.518 1.957 ( 3.437 -1.390 -3.795) 5.306 2.059 ( -1.267 1.272 0.831) 1.978 2.085 ( -0.798 -1.168 1.273) 1.903 2.201 ( -0.875 0.787 -0.011) 1.177 2.208 ( -0.671 0.038 0.899) 1.123 2.363 ( 0.831 2.869 -1.305) 3.260 2.382 ( 1.281 1.040 -1.518) 2.242 2.467 ( 0.704 1.832 -1.098) 2.249 2.484 ( 0.357 2.023 -0.211) 2.065 2.504 ( -0.528 -1.107 -0.145) 1.235 2.525 ( -0.400 -1.202 -0.767) 1.481 2.648 ( -0.561 2.314 1.126) 2.634 2.689 ( -0.816 -1.916 1.885) 2.809 2.742 ( 1.080 4.617 -1.104) 4.869 2.822 ( 0.785 -3.552 -1.310) 3.866 2.982 ( -1.280 1.207 2.108) 2.746 3.022 ( -0.726 -3.034 1.436) 3.435 3.211 ( 1.214 1.305 -2.772) 3.295 3.243 ( 1.483 -1.953 -3.045) 3.909 3.462 ( -0.989 0.658 1.468) 1.888 3.478 ( -1.017 -0.997 1.555) 2.109 3.637 ( -0.457 1.767 0.602) 1.921 3.663 ( 0.255 -0.849 0.512) 1.024 3.691 ( 0.302 -0.154 -0.184) 0.386 3.700 ( -0.454 -1.108 -0.356) 1.249 3.808 ( -0.301 0.563 1.068) 1.244 3.818 ( -0.279 -0.386 1.016) 1.122 ======================= Grid point 53 (31/64) ======================= q-point: (-0.40 0.43 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.300 ( 3.006 9.175 2.531) 9.981 0.425 ( 2.251 -3.272 0.553) 4.010 0.465 ( 0.931 -1.616 1.435) 2.353 0.503 ( 1.090 -5.876 1.644) 6.198 0.616 ( 0.325 1.235 -0.631) 1.424 0.633 ( 0.999 -1.011 -0.736) 1.600 0.688 ( -0.121 3.856 1.512) 4.144 0.754 ( -0.568 0.409 1.220) 1.407 0.767 ( 0.166 -0.805 1.052) 1.335 0.790 ( 0.075 -1.272 -0.563) 1.393 0.830 ( 0.492 -0.036 0.881) 1.009 0.837 ( -0.914 -1.286 -0.145) 1.584 0.909 ( -0.725 0.557 -0.509) 1.046 0.928 ( 0.706 -0.952 -0.160) 1.196 0.957 ( -0.360 0.008 1.715) 1.753 0.982 ( -0.335 -2.404 1.680) 2.952 1.063 ( 0.757 2.729 0.455) 2.868 1.086 ( 0.584 0.885 0.467) 1.158 1.098 ( 1.160 -0.219 0.807) 1.430 1.119 ( 0.304 -2.218 0.094) 2.241 1.151 ( -0.970 1.354 -0.959) 1.922 1.178 ( -1.312 -0.322 0.682) 1.513 1.202 ( -1.527 1.693 1.452) 2.703 1.220 ( -1.020 -0.002 1.461) 1.782 1.239 ( -1.492 -0.566 -3.347) 3.708 1.264 ( -1.345 -2.019 -3.691) 4.417 1.339 ( -1.971 0.564 -1.795) 2.725 1.347 ( -1.217 -0.493 -2.229) 2.587 1.401 ( -4.616 7.337 0.562) 8.686 1.451 ( -0.136 1.802 1.689) 2.474 1.486 ( 0.269 0.854 1.915) 2.114 1.523 ( -0.748 -1.770 1.082) 2.205 1.552 ( 1.379 -0.295 1.095) 1.786 1.560 ( -1.175 -0.319 1.233) 1.733 1.577 ( -1.186 1.336 -0.575) 1.877 1.644 ( -0.947 -1.815 2.119) 2.946 1.655 ( -0.295 1.254 1.541) 2.009 1.667 ( -0.662 -1.439 0.383) 1.630 1.693 ( -0.934 2.114 0.735) 2.425 1.723 ( 0.406 -0.060 0.853) 0.947 1.763 ( 1.297 0.505 0.378) 1.442 1.791 ( -1.329 -2.096 0.060) 2.482 1.885 ( 0.816 1.452 2.570) 3.062 1.921 ( 2.282 -1.466 0.832) 2.837 1.962 ( 4.167 1.423 -2.603) 5.115 1.995 ( 3.644 -1.820 -3.019) 5.070 2.037 ( -1.663 1.839 0.645) 2.561 2.076 ( -1.034 -1.752 0.528) 2.102 2.192 ( -0.181 0.905 0.453) 1.028 2.207 ( -0.258 -0.592 0.804) 1.031 2.355 ( 0.133 2.667 -2.621) 3.742 2.375 ( 0.152 0.858 -2.352) 2.509 2.468 ( -0.090 1.930 0.074) 1.934 2.479 ( -0.098 2.545 -0.498) 2.595 2.505 ( -0.000 -1.484 0.491) 1.563 2.518 ( 0.301 -1.035 -0.238) 1.104 2.649 ( -0.452 1.970 1.100) 2.301 2.687 ( -0.906 -1.954 1.245) 2.487 2.772 ( 2.436 3.833 0.061) 4.542 2.837 ( 1.643 -2.672 -0.910) 3.266 2.964 ( -2.234 1.378 1.593) 3.070 3.007 ( -1.856 -3.151 0.827) 3.750 3.214 ( 1.738 1.273 -2.625) 3.396 3.245 ( 1.779 -1.940 -3.169) 4.119 3.461 ( -0.622 0.615 1.733) 1.941 3.477 ( -0.725 -0.974 1.697) 2.087 3.631 ( -0.467 1.620 0.084) 1.688 3.659 ( -0.761 -1.344 -0.342) 1.582 3.691 ( -0.148 -0.135 -0.018) 0.201 3.694 ( -0.009 -0.436 0.181) 0.472 3.810 ( -0.574 0.497 1.099) 1.335 3.819 ( -0.620 -0.338 1.029) 1.248 ======================= Grid point 54 (32/64) ======================= q-point: (-0.20 0.43 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.406 ( 6.291 4.626 -0.759) 7.846 0.466 ( 1.418 -2.675 -1.507) 3.382 0.476 ( -0.588 1.113 1.921) 2.297 0.531 ( -0.047 -3.849 2.031) 4.352 0.639 ( 1.322 3.478 1.353) 3.959 0.678 ( 2.782 -0.617 -0.561) 2.904 0.704 ( 1.499 1.738 0.147) 2.300 0.742 ( -0.795 0.918 -0.121) 1.221 0.782 ( 0.796 -2.614 0.401) 2.762 0.803 ( 1.059 -2.442 1.453) 3.033 0.829 ( 0.258 1.223 -0.015) 1.250 0.853 ( 1.429 -0.837 0.280) 1.679 0.899 ( -1.030 0.319 0.172) 1.092 0.919 ( -2.650 -1.089 0.158) 2.869 0.970 ( 1.703 0.344 1.620) 2.375 0.991 ( 0.144 -1.590 1.703) 2.335 1.065 ( -2.619 1.538 0.574) 3.091 1.076 ( -0.014 0.876 -0.723) 1.136 1.094 ( -1.361 -1.171 -2.302) 2.920 1.103 ( -2.383 -1.505 -1.134) 3.038 1.143 ( -2.061 2.094 -1.526) 3.311 1.148 ( -0.680 1.404 0.287) 1.586 1.160 ( -1.154 0.989 -1.767) 2.330 1.194 ( -0.497 -2.145 0.564) 2.273 1.214 ( -0.308 0.522 1.553) 1.668 1.229 ( -0.698 -0.838 3.023) 3.213 1.294 ( -1.736 1.559 0.130) 2.337 1.325 ( -1.972 1.428 2.143) 3.244 1.363 ( -0.532 3.915 1.245) 4.143 1.483 ( 1.603 -0.387 0.514) 1.728 1.497 ( -1.147 -0.585 -0.273) 1.316 1.520 ( 1.422 0.005 0.161) 1.431 1.548 ( -0.747 1.790 0.921) 2.147 1.548 ( 0.242 0.739 -0.696) 1.043 1.572 ( -0.538 -1.837 0.375) 1.950 1.620 ( -2.142 -3.592 -0.066) 4.183 1.655 ( -1.738 0.882 2.275) 2.996 1.664 ( -0.677 -0.880 1.809) 2.123 1.689 ( 0.069 1.767 0.070) 1.770 1.716 ( -0.214 -0.769 -0.075) 0.802 1.779 ( -0.588 0.378 1.201) 1.390 1.783 ( -0.792 0.225 0.614) 1.027 1.931 ( 1.420 2.424 1.172) 3.044 1.960 ( 2.415 0.666 -2.336) 3.425 2.001 ( -0.631 0.473 -1.008) 1.280 2.004 ( 0.999 0.389 -0.206) 1.091 2.045 ( 2.042 -0.728 -0.483) 2.221 2.063 ( 0.219 -1.593 -1.052) 1.921 2.203 ( 0.345 0.553 1.110) 1.287 2.213 ( 0.116 -0.513 0.928) 1.067 2.333 ( 0.606 2.602 -3.006) 4.022 2.357 ( 0.358 0.356 -2.407) 2.460 2.467 ( -0.516 1.795 0.737) 2.008 2.476 ( 0.306 3.004 -0.254) 3.031 2.503 ( -0.989 -1.591 0.881) 2.070 2.524 ( 0.284 -1.608 0.064) 1.635 2.650 ( -0.083 1.748 0.416) 1.799 2.683 ( -0.423 -1.675 0.869) 1.933 2.816 ( 2.020 2.134 -0.355) 2.960 2.851 ( 0.722 -1.315 -1.450) 2.087 2.942 ( -1.746 1.386 2.342) 3.233 2.980 ( -1.687 -2.563 1.275) 3.322 3.224 ( 1.800 0.959 -2.635) 3.332 3.248 ( 1.746 -1.583 -3.479) 4.202 3.468 ( -0.467 0.327 1.970) 2.051 3.480 ( -0.736 -0.852 1.939) 2.242 3.625 ( -0.140 0.983 0.081) 0.996 3.640 ( -0.377 -0.621 -0.860) 1.126 3.690 ( -0.319 0.108 0.413) 0.533 3.696 ( -0.192 -0.459 0.694) 0.854 3.807 ( -0.745 0.407 1.019) 1.326 3.815 ( -0.816 -0.317 1.070) 1.382 ======================= Grid point 70 (33/64) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.351 ( -9.524 0.000 7.450) 12.091 0.423 ( -3.570 0.000 9.992) 10.611 0.559 ( 7.864 0.000 -4.682) 9.152 0.644 ( -0.379 0.000 1.089) 1.153 0.698 ( -0.633 0.000 -3.162) 3.224 0.723 ( 0.351 0.000 1.004) 1.064 0.746 ( 0.333 0.000 -1.702) 1.734 0.791 ( 0.426 0.000 -5.364) 5.381 0.804 ( 0.139 0.000 1.795) 1.801 0.832 ( -1.195 0.000 3.025) 3.252 0.869 ( -3.858 0.000 -0.569) 3.900 0.902 ( 1.520 0.000 3.209) 3.551 0.914 ( 1.604 0.000 0.714) 1.756 0.923 ( 3.236 0.000 -2.108) 3.861 0.942 ( 0.935 0.000 11.614) 11.652 0.993 ( 0.147 0.000 0.989) 1.000 1.038 ( 0.175 0.000 0.622) 0.646 1.043 ( -2.176 0.000 1.066) 2.423 1.063 ( 0.875 0.000 -0.406) 0.965 1.090 ( -0.502 0.000 -0.272) 0.571 1.124 ( 2.509 0.000 -0.891) 2.662 1.218 ( 0.049 0.000 2.053) 2.053 1.227 ( 0.620 0.000 0.848) 1.051 1.233 ( 0.400 0.000 0.145) 0.426 1.247 ( -0.361 0.000 -0.345) 0.499 1.263 ( 0.380 0.000 0.612) 0.720 1.278 ( 1.342 0.000 0.677) 1.503 1.356 ( -0.344 0.000 0.971) 1.030 1.375 ( -1.601 0.000 0.731) 1.760 1.437 ( -0.162 0.000 -0.089) 0.185 1.445 ( 0.666 0.000 1.439) 1.586 1.453 ( -2.312 0.000 -0.525) 2.371 1.474 ( -2.399 0.000 2.422) 3.409 1.498 ( 2.177 0.000 -0.367) 2.208 1.515 ( 0.413 0.000 1.010) 1.091 1.531 ( 0.213 0.000 0.354) 0.413 1.607 ( 0.180 0.000 0.420) 0.457 1.627 ( 0.405 0.000 -2.592) 2.624 1.673 ( -0.650 0.000 -1.187) 1.354 1.739 ( 1.893 0.000 -7.967) 8.189 1.803 ( -0.555 0.000 2.408) 2.471 1.826 ( -4.971 0.000 0.517) 4.997 1.923 ( -3.640 0.000 1.726) 4.028 1.947 ( 4.332 0.000 0.056) 4.332 1.970 ( -0.774 0.000 0.529) 0.937 2.008 ( 1.160 0.000 -0.849) 1.438 2.029 ( 2.243 0.000 -1.252) 2.569 2.098 ( 0.011 0.000 -1.397) 1.397 2.119 ( -0.943 0.000 0.903) 1.305 2.123 ( 0.155 0.000 -2.598) 2.602 2.162 ( -0.823 0.000 0.705) 1.084 2.215 ( 2.205 0.000 -1.248) 2.534 2.378 ( -1.905 0.000 -1.460) 2.400 2.410 ( -2.014 0.000 -3.634) 4.155 2.432 ( 2.387 0.000 1.432) 2.784 2.528 ( 0.072 0.000 -1.559) 1.561 2.571 ( -0.488 0.000 1.299) 1.387 2.642 ( -3.052 0.000 -2.388) 3.875 2.795 ( -1.998 0.000 2.369) 3.099 2.874 ( 1.058 0.000 -1.854) 2.134 3.014 ( -1.456 0.000 4.895) 5.107 3.159 ( 3.387 0.000 -0.431) 3.414 3.179 ( 0.108 0.000 -2.489) 2.491 3.222 ( 3.226 0.000 -4.536) 5.566 3.527 ( -2.515 0.000 3.167) 4.044 3.584 ( -1.443 0.000 1.951) 2.426 3.607 ( 1.549 0.000 -0.308) 1.579 3.656 ( 1.590 0.000 -2.532) 2.989 3.673 ( -0.054 0.000 -0.800) 0.802 3.687 ( 0.643 0.000 -1.153) 1.320 3.845 ( -0.568 0.000 1.932) 2.014 3.860 ( -1.069 0.000 1.365) 1.734 ======================= Grid point 71 (34/64) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.266 ( -4.401 0.000 1.800) 4.755 0.459 ( -2.436 0.000 9.798) 10.096 0.599 ( -0.420 0.000 0.167) 0.452 0.642 ( -3.130 0.000 -0.584) 3.184 0.683 ( 0.249 0.000 3.729) 3.737 0.699 ( 1.061 0.000 -5.819) 5.915 0.759 ( 2.181 0.000 -4.102) 4.645 0.766 ( -0.615 0.000 -2.104) 2.192 0.804 ( -0.814 0.000 0.171) 0.832 0.811 ( -1.213 0.000 2.623) 2.890 0.854 ( 1.861 0.000 -0.617) 1.961 0.914 ( -0.557 0.000 0.758) 0.940 0.932 ( 1.530 0.000 -1.500) 2.143 0.959 ( 1.860 0.000 0.098) 1.862 0.965 ( -4.026 0.000 0.541) 4.063 1.032 ( -1.190 0.000 0.733) 1.398 1.034 ( -0.875 0.000 2.794) 2.928 1.051 ( -0.238 0.000 -1.709) 1.726 1.078 ( 0.531 0.000 5.576) 5.601 1.081 ( 0.295 0.000 1.051) 1.092 1.192 ( 3.783 0.000 2.121) 4.337 1.192 ( -1.473 0.000 -5.063) 5.273 1.233 ( 0.218 0.000 0.544) 0.586 1.241 ( -1.776 0.000 2.461) 3.035 1.257 ( 0.879 0.000 0.298) 0.928 1.257 ( 1.029 0.000 2.536) 2.737 1.317 ( 0.426 0.000 -2.190) 2.231 1.362 ( -1.971 0.000 2.269) 3.006 1.365 ( -2.009 0.000 -2.864) 3.499 1.425 ( 3.563 0.000 4.723) 5.916 1.444 ( -0.320 0.000 1.547) 1.580 1.453 ( 0.394 0.000 0.066) 0.399 1.493 ( 0.339 0.000 2.334) 2.359 1.514 ( 0.711 0.000 -0.601) 0.931 1.539 ( -0.224 0.000 0.467) 0.518 1.547 ( 1.861 0.000 -1.172) 2.199 1.575 ( -4.771 0.000 0.675) 4.818 1.613 ( 0.961 0.000 -1.601) 1.867 1.677 ( 0.387 0.000 -6.259) 6.270 1.680 ( 3.183 0.000 -0.578) 3.235 1.729 ( -6.206 0.000 -0.394) 6.219 1.850 ( 1.130 0.000 2.548) 2.787 1.864 ( -1.580 0.000 -1.111) 1.931 1.943 ( -1.619 0.000 0.633) 1.739 1.998 ( 0.309 0.000 2.054) 2.077 2.027 ( 1.468 0.000 -0.099) 1.472 2.069 ( -0.549 0.000 -4.074) 4.111 2.079 ( 2.041 0.000 0.279) 2.060 2.106 ( -0.010 0.000 -0.857) 0.857 2.108 ( -0.182 0.000 -0.352) 0.396 2.155 ( -0.441 0.000 0.521) 0.682 2.242 ( 2.075 0.000 -2.128) 2.972 2.339 ( -1.376 0.000 -0.191) 1.389 2.357 ( -1.238 0.000 0.341) 1.284 2.485 ( 1.506 0.000 1.498) 2.124 2.516 ( 0.428 0.000 -2.109) 2.152 2.582 ( -0.384 0.000 2.610) 2.639 2.585 ( -1.281 0.000 -1.099) 1.688 2.802 ( -0.334 0.000 2.588) 2.609 2.883 ( 1.594 0.000 -1.625) 2.276 3.028 ( -1.441 0.000 3.775) 4.041 3.159 ( 0.121 0.000 -2.210) 2.213 3.189 ( 1.368 0.000 -1.673) 2.161 3.235 ( 3.069 0.000 -5.583) 6.371 3.503 ( -2.889 0.000 2.805) 4.026 3.561 ( -1.688 0.000 0.710) 1.831 3.590 ( -2.710 0.000 0.718) 2.803 3.662 ( 2.304 0.000 -0.898) 2.473 3.701 ( 1.110 0.000 0.022) 1.110 3.712 ( 3.140 0.000 -2.576) 4.062 3.846 ( -1.528 0.000 1.130) 1.901 3.852 ( -0.587 0.000 1.943) 2.029 ======================= Grid point 72 (35/64) ======================= q-point: (-0.60 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.214 ( -0.780 0.000 -0.745) 1.079 0.478 ( -4.627 0.000 7.207) 8.564 0.605 ( -0.207 0.000 2.916) 2.924 0.622 ( 0.361 0.000 2.681) 2.705 0.662 ( -4.500 0.000 -2.369) 5.086 0.684 ( 2.415 0.000 -5.014) 5.565 0.706 ( -1.634 0.000 3.397) 3.770 0.748 ( 0.436 0.000 -0.803) 0.914 0.803 ( 0.343 0.000 -0.629) 0.717 0.855 ( 0.297 0.000 -3.346) 3.359 0.861 ( 2.110 0.000 -2.561) 3.319 0.898 ( -2.856 0.000 2.443) 3.758 0.923 ( 0.388 0.000 0.970) 1.045 0.966 ( 3.070 0.000 -0.869) 3.190 0.970 ( -0.791 0.000 0.279) 0.839 1.018 ( -0.855 0.000 0.216) 0.882 1.031 ( -0.654 0.000 -1.055) 1.241 1.049 ( -0.189 0.000 2.216) 2.224 1.077 ( -2.033 0.000 -0.737) 2.162 1.101 ( 0.518 0.000 -0.734) 0.899 1.121 ( -0.890 0.000 -3.268) 3.387 1.214 ( -2.874 0.000 0.224) 2.882 1.216 ( -1.548 0.000 -0.250) 1.568 1.243 ( 0.528 0.000 1.680) 1.761 1.269 ( -0.046 0.000 0.637) 0.639 1.273 ( -1.701 0.000 0.394) 1.746 1.330 ( -0.130 0.000 0.682) 0.694 1.338 ( -0.002 0.000 0.159) 0.159 1.372 ( 0.977 0.000 1.492) 1.784 1.400 ( -1.891 0.000 0.718) 2.022 1.455 ( 0.260 0.000 -0.236) 0.351 1.460 ( -5.679 0.000 2.538) 6.221 1.488 ( -1.696 0.000 -0.531) 1.777 1.495 ( -0.410 0.000 -0.953) 1.038 1.549 ( -0.287 0.000 0.251) 0.381 1.571 ( 2.281 0.000 -1.880) 2.956 1.617 ( 5.831 0.000 4.904) 7.619 1.619 ( 2.819 0.000 -4.746) 5.520 1.643 ( -0.864 0.000 -0.736) 1.135 1.671 ( 1.468 0.000 0.394) 1.520 1.736 ( 2.768 0.000 0.430) 2.801 1.837 ( -0.975 0.000 -0.660) 1.177 1.857 ( -1.988 0.000 0.389) 2.025 1.939 ( 0.487 0.000 0.702) 0.854 2.004 ( -2.025 0.000 2.399) 3.139 2.015 ( -0.764 0.000 -0.977) 1.240 2.072 ( -1.611 0.000 0.225) 1.627 2.090 ( 3.934 0.000 -0.933) 4.043 2.103 ( 0.601 0.000 -1.025) 1.188 2.118 ( 0.917 0.000 -1.575) 1.822 2.160 ( 0.045 0.000 1.512) 1.513 2.249 ( 0.935 0.000 -2.473) 2.644 2.324 ( -0.887 0.000 1.461) 1.709 2.370 ( 1.244 0.000 2.598) 2.880 2.508 ( 1.007 0.000 -2.340) 2.548 2.510 ( 0.016 0.000 1.099) 1.099 2.564 ( -0.361 0.000 -0.726) 0.811 2.592 ( -0.789 0.000 1.479) 1.676 2.824 ( 0.003 0.000 2.957) 2.957 2.897 ( 0.878 0.000 -0.845) 1.219 3.024 ( -2.444 0.000 3.359) 4.154 3.144 ( 0.527 0.000 -2.449) 2.505 3.180 ( -0.395 0.000 -2.726) 2.754 3.237 ( 3.039 0.000 -6.349) 7.039 3.484 ( -1.334 0.000 2.437) 2.779 3.553 ( -0.429 0.000 1.696) 1.749 3.560 ( -0.864 0.000 0.365) 0.938 3.698 ( 2.045 0.000 -0.338) 2.072 3.716 ( 0.107 0.000 0.517) 0.528 3.722 ( 0.824 0.000 -3.755) 3.844 3.835 ( -0.906 0.000 1.949) 2.149 3.855 ( -0.931 0.000 1.595) 1.847 ======================= Grid point 73 (36/64) ======================= q-point: (-0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.282 ( 2.446 0.000 11.638) 11.892 0.434 ( -5.844 0.000 6.432) 8.691 0.525 ( -2.585 0.000 -5.573) 6.143 0.670 ( 2.844 0.000 -1.897) 3.418 0.687 ( 0.134 0.000 3.299) 3.302 0.703 ( 0.751 0.000 1.590) 1.759 0.713 ( 3.793 0.000 0.538) 3.831 0.766 ( 1.386 0.000 -0.447) 1.456 0.792 ( -0.660 0.000 -4.115) 4.168 0.818 ( -0.381 0.000 -3.654) 3.674 0.829 ( -0.469 0.000 0.649) 0.801 0.896 ( -7.749 0.000 5.455) 9.476 0.918 ( 0.364 0.000 3.357) 3.377 0.950 ( -1.487 0.000 -0.776) 1.677 0.978 ( -0.701 0.000 -4.114) 4.173 1.005 ( 0.049 0.000 -0.459) 0.462 1.011 ( 0.561 0.000 0.773) 0.955 1.042 ( -0.354 0.000 -3.217) 3.236 1.055 ( -0.053 0.000 0.346) 0.350 1.079 ( 0.701 0.000 0.399) 0.806 1.139 ( -3.626 0.000 -1.786) 4.042 1.141 ( 1.076 0.000 2.118) 2.376 1.207 ( -0.247 0.000 1.755) 1.772 1.242 ( -2.164 0.000 2.724) 3.479 1.254 ( -1.267 0.000 -0.448) 1.344 1.258 ( -1.523 0.000 0.528) 1.612 1.305 ( -0.904 0.000 0.962) 1.320 1.358 ( 2.036 0.000 -0.484) 2.092 1.380 ( -0.611 0.000 -1.195) 1.342 1.401 ( 0.105 0.000 2.346) 2.348 1.409 ( -1.414 0.000 -0.022) 1.414 1.451 ( -0.275 0.000 -1.867) 1.887 1.469 ( 0.813 0.000 1.159) 1.415 1.490 ( 0.922 0.000 -0.255) 0.957 1.541 ( -1.022 0.000 -0.019) 1.023 1.574 ( -1.202 0.000 -0.590) 1.339 1.641 ( 1.100 0.000 -1.112) 1.564 1.653 ( 3.318 0.000 -3.321) 4.695 1.707 ( 2.933 0.000 0.492) 2.974 1.716 ( 0.289 0.000 0.486) 0.565 1.796 ( -3.339 0.000 -1.800) 3.793 1.811 ( 3.242 0.000 3.538) 4.799 1.847 ( 2.157 0.000 3.171) 3.835 1.954 ( 0.390 0.000 -3.177) 3.201 1.965 ( -2.572 0.000 1.997) 3.257 2.000 ( -1.090 0.000 0.617) 1.253 2.048 ( -1.161 0.000 -0.029) 1.161 2.111 ( 1.301 0.000 -1.036) 1.663 2.117 ( 0.431 0.000 -0.493) 0.655 2.137 ( 1.964 0.000 -1.768) 2.643 2.172 ( -0.501 0.000 1.683) 1.756 2.231 ( -0.463 0.000 -2.331) 2.377 2.333 ( -0.030 0.000 2.492) 2.492 2.444 ( 3.444 0.000 0.295) 3.456 2.499 ( -1.717 0.000 -0.541) 1.800 2.526 ( 2.924 0.000 0.169) 2.929 2.559 ( 0.524 0.000 0.545) 0.756 2.582 ( -0.470 0.000 -0.454) 0.653 2.859 ( 0.762 0.000 3.400) 3.485 2.893 ( -0.274 0.000 -1.065) 1.100 3.005 ( -2.962 0.000 4.030) 5.002 3.124 ( -2.568 0.000 -3.355) 4.225 3.147 ( 2.077 0.000 -1.765) 2.725 3.232 ( 2.520 0.000 -6.335) 6.818 3.500 ( 0.155 0.000 3.038) 3.042 3.563 ( 1.109 0.000 -0.649) 1.285 3.567 ( -0.346 0.000 2.614) 2.637 3.680 ( -1.061 0.000 -4.216) 4.347 3.713 ( -0.689 0.000 0.070) 0.692 3.724 ( 0.954 0.000 -0.441) 1.051 3.847 ( -0.028 0.000 2.095) 2.095 3.848 ( -1.104 0.000 1.358) 1.750 ======================= Grid point 74 (37/64) ======================= q-point: (-0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.410 ( -3.785 0.000 8.007) 8.856 0.414 ( -2.841 0.000 10.872) 11.237 0.480 ( 4.313 0.000 -6.551) 7.843 0.662 ( -1.714 0.000 0.124) 1.718 0.709 ( 3.631 0.000 -1.486) 3.924 0.728 ( -2.842 0.000 1.300) 3.125 0.736 ( -1.437 0.000 -1.686) 2.215 0.770 ( 1.790 0.000 2.379) 2.977 0.775 ( -3.429 0.000 10.133) 10.697 0.824 ( 1.137 0.000 -0.507) 1.245 0.841 ( 2.613 0.000 -2.315) 3.491 0.860 ( 1.969 0.000 1.849) 2.701 0.908 ( -0.928 0.000 -1.668) 1.909 0.942 ( -2.903 0.000 1.552) 3.292 0.947 ( -0.068 0.000 -3.855) 3.856 0.974 ( 0.322 0.000 -0.537) 0.626 1.018 ( 2.541 0.000 -2.682) 3.695 1.041 ( -1.694 0.000 3.188) 3.610 1.067 ( 1.038 0.000 0.780) 1.299 1.080 ( -0.138 0.000 -0.587) 0.603 1.104 ( 0.307 0.000 0.119) 0.330 1.184 ( 0.636 0.000 3.651) 3.706 1.221 ( -0.344 0.000 -1.045) 1.100 1.226 ( 0.098 0.000 1.761) 1.763 1.239 ( -0.486 0.000 0.598) 0.771 1.241 ( -1.000 0.000 2.499) 2.692 1.299 ( -0.734 0.000 -0.627) 0.965 1.360 ( -0.244 0.000 -0.851) 0.885 1.389 ( 1.446 0.000 -1.309) 1.950 1.411 ( 0.177 0.000 3.007) 3.012 1.415 ( 0.261 0.000 1.580) 1.601 1.456 ( 2.075 0.000 -0.801) 2.224 1.497 ( -1.220 0.000 2.365) 2.661 1.513 ( -0.112 0.000 1.245) 1.250 1.519 ( -1.191 0.000 0.312) 1.231 1.526 ( -2.534 0.000 0.088) 2.535 1.625 ( -2.840 0.000 0.337) 2.860 1.643 ( 0.987 0.000 -3.168) 3.318 1.691 ( -0.800 0.000 -1.352) 1.570 1.738 ( 0.169 0.000 -2.456) 2.462 1.811 ( 5.163 0.000 0.463) 5.183 1.878 ( -0.047 0.000 0.912) 0.913 1.885 ( 0.282 0.000 -6.840) 6.846 1.919 ( 0.425 0.000 5.586) 5.602 1.971 ( -0.170 0.000 1.034) 1.048 1.991 ( 0.723 0.000 -0.683) 0.995 2.029 ( -0.406 0.000 -0.911) 0.997 2.119 ( -0.070 0.000 -1.417) 1.418 2.123 ( -0.141 0.000 0.617) 0.633 2.136 ( 0.238 0.000 -1.547) 1.565 2.171 ( -1.010 0.000 1.230) 1.591 2.204 ( -0.022 0.000 -1.519) 1.519 2.369 ( 1.308 0.000 2.672) 2.975 2.445 ( -2.079 0.000 -2.787) 3.477 2.457 ( 1.018 0.000 -4.431) 4.547 2.540 ( 0.036 0.000 -1.116) 1.116 2.573 ( -0.296 0.000 0.043) 0.300 2.650 ( 4.230 0.000 0.758) 4.297 2.868 ( -3.521 0.000 -1.181) 3.713 2.878 ( 0.144 0.000 -1.570) 1.577 3.005 ( -2.211 0.000 5.188) 5.639 3.078 ( 1.601 0.000 2.271) 2.779 3.178 ( 2.023 0.000 -0.825) 2.185 3.217 ( 2.168 0.000 -6.107) 6.480 3.528 ( -0.484 0.000 3.054) 3.093 3.580 ( -0.878 0.000 2.795) 2.929 3.581 ( 2.318 0.000 -2.526) 3.429 3.636 ( 0.531 0.000 -2.392) 2.450 3.697 ( -0.550 0.000 -0.734) 0.917 3.717 ( -1.379 0.000 -0.773) 1.581 3.842 ( -0.892 0.000 1.527) 1.768 3.860 ( -0.521 0.000 1.764) 1.839 ======================= Grid point 75 (38/64) ======================= q-point: ( 0.00 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.354 ( -4.998 0.994 7.909) 9.409 0.452 ( -4.614 2.442 7.774) 9.364 0.569 ( 5.502 0.865 -3.462) 6.558 0.622 ( -0.621 -3.299 -0.626) 3.415 0.649 ( -0.662 -2.239 -2.318) 3.290 0.682 ( 1.955 -3.638 -1.273) 4.322 0.729 ( 0.406 -1.524 -0.473) 1.646 0.796 ( 1.143 1.125 -0.355) 1.642 0.806 ( -0.836 -1.773 -0.400) 2.000 0.853 ( -0.585 -0.907 -1.620) 1.946 0.877 ( -2.187 0.080 -1.542) 2.677 0.882 ( -0.744 1.183 2.202) 2.608 0.920 ( 1.164 1.512 0.540) 1.983 0.941 ( 1.565 1.123 -1.925) 2.723 0.954 ( 0.837 1.101 8.278) 8.393 0.997 ( 0.023 -0.191 6.204) 6.207 1.015 ( 0.006 -1.766 0.715) 1.905 1.029 ( -0.301 -0.370 0.751) 0.890 1.054 ( -1.981 -0.698 0.230) 2.112 1.089 ( 0.851 -0.604 0.376) 1.110 1.112 ( 0.950 -0.082 -1.221) 1.549 1.202 ( 0.736 -1.124 1.082) 1.725 1.212 ( 0.260 -0.919 -1.191) 1.527 1.252 ( 2.507 -0.237 2.604) 3.623 1.268 ( 1.725 2.031 0.002) 2.664 1.271 ( -0.609 -1.628 3.540) 3.943 1.282 ( -0.949 1.878 1.545) 2.610 1.334 ( -0.239 0.115 -0.803) 0.846 1.393 ( -0.705 0.266 -0.588) 0.955 1.429 ( -1.112 -0.092 -0.094) 1.120 1.440 ( -0.195 -1.227 -0.668) 1.410 1.459 ( -0.476 0.307 1.665) 1.758 1.484 ( -0.248 1.917 1.206) 2.278 1.510 ( -2.283 2.571 0.179) 3.443 1.528 ( 1.059 2.311 1.526) 2.966 1.594 ( 1.457 0.613 -0.157) 1.589 1.611 ( 0.896 3.869 -0.224) 3.978 1.653 ( -0.438 1.442 -1.437) 2.082 1.673 ( 0.183 0.338 -1.716) 1.759 1.765 ( 0.840 2.194 -6.784) 7.179 1.790 ( -1.785 -1.657 2.120) 3.229 1.813 ( -3.373 -1.202 0.636) 3.637 1.925 ( -3.664 0.044 2.297) 4.325 1.942 ( 1.651 -2.184 1.666) 3.205 1.964 ( 2.126 -0.401 0.001) 2.164 1.982 ( 0.380 0.127 -0.647) 0.761 2.062 ( 1.762 1.928 -1.876) 3.216 2.092 ( -0.018 -0.400 -1.327) 1.386 2.117 ( 0.087 0.560 0.062) 0.570 2.145 ( 0.376 1.961 -1.865) 2.732 2.200 ( -0.645 3.458 -0.153) 3.521 2.231 ( 1.488 1.407 -0.794) 2.197 2.393 ( -1.753 1.464 -0.813) 2.424 2.423 ( -0.697 1.457 -0.210) 1.629 2.465 ( 1.839 2.479 -1.379) 3.380 2.549 ( -0.199 1.842 -1.776) 2.566 2.558 ( -0.068 -0.779 1.354) 1.564 2.649 ( -2.826 0.728 -3.369) 4.458 2.786 ( -1.809 -0.873 2.447) 3.166 2.867 ( 1.057 -0.751 -1.720) 2.154 3.016 ( -1.540 0.216 4.868) 5.111 3.127 ( 2.465 -2.700 0.858) 3.755 3.175 ( 0.320 -0.447 -2.807) 2.860 3.216 ( 3.013 -0.638 -4.203) 5.210 3.517 ( -1.845 -0.780 2.547) 3.240 3.573 ( -1.250 -1.153 1.530) 2.288 3.617 ( 1.407 0.744 0.053) 1.592 3.637 ( 1.058 -1.033 -0.829) 1.695 3.674 ( -0.749 0.162 -0.487) 0.907 3.697 ( 1.128 0.705 -1.150) 1.758 3.844 ( -0.561 -0.196 1.698) 1.799 3.853 ( -1.076 -0.586 1.369) 1.837 ======================= Grid point 76 (39/64) ======================= q-point: ( 0.20 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.308 ( -5.110 4.240 3.584) 7.545 0.477 ( -0.667 0.648 7.674) 7.731 0.576 ( -1.729 -2.368 -0.019) 2.932 0.626 ( -0.455 -4.305 -1.328) 4.528 0.647 ( 1.863 -1.400 -1.086) 2.571 0.660 ( -0.872 -1.108 -2.072) 2.507 0.747 ( -3.475 -2.737 -0.131) 4.425 0.764 ( 1.329 0.077 -1.965) 2.374 0.795 ( -0.418 1.258 0.125) 1.332 0.808 ( -0.174 0.102 0.247) 0.319 0.866 ( -0.814 -2.559 0.406) 2.716 0.898 ( 1.603 1.951 -0.031) 2.525 0.929 ( -0.043 -1.171 -1.281) 1.736 0.956 ( 1.521 0.581 0.385) 1.673 0.986 ( -3.209 0.708 1.095) 3.464 1.013 ( -1.110 -2.048 1.061) 2.560 1.026 ( 0.079 -1.911 1.244) 2.282 1.035 ( 0.270 -0.584 0.611) 0.887 1.046 ( 1.049 -1.303 1.713) 2.394 1.102 ( -0.301 0.643 -1.426) 1.593 1.166 ( 1.584 -0.160 4.094) 4.393 1.192 ( -0.289 0.334 -1.598) 1.658 1.229 ( -0.130 0.123 -0.383) 0.423 1.241 ( 0.417 -0.354 0.733) 0.915 1.281 ( 0.026 0.654 1.574) 1.705 1.288 ( -0.709 1.725 1.738) 2.549 1.313 ( -0.162 0.083 -1.675) 1.685 1.366 ( 0.077 0.617 2.917) 2.983 1.398 ( 1.544 0.204 2.117) 2.628 1.419 ( 0.705 1.567 -2.155) 2.756 1.431 ( 1.699 -1.216 -0.840) 2.252 1.474 ( -1.153 2.143 2.063) 3.190 1.483 ( 0.363 0.058 1.887) 1.923 1.506 ( 0.581 0.801 0.954) 1.375 1.560 ( 1.131 2.168 0.453) 2.487 1.595 ( -1.638 1.743 0.203) 2.401 1.609 ( 0.769 2.951 -2.619) 4.020 1.634 ( -3.333 2.433 1.289) 4.323 1.669 ( 1.457 -0.555 -1.642) 2.264 1.700 ( 1.450 1.720 -4.568) 5.092 1.720 ( -4.866 -0.806 0.079) 4.933 1.841 ( 1.038 -1.201 1.138) 1.954 1.870 ( -1.732 0.798 0.145) 1.912 1.946 ( -1.376 -0.073 -0.675) 1.535 1.982 ( 0.912 -1.574 2.307) 2.938 2.007 ( 0.513 -1.321 1.272) 1.904 2.071 ( -0.594 -0.237 -1.495) 1.626 2.103 ( 2.718 0.657 -1.538) 3.191 2.117 ( 0.094 1.978 -0.241) 1.994 2.132 ( 0.008 2.707 -1.958) 3.341 2.188 ( -0.473 3.346 0.198) 3.385 2.251 ( 1.619 0.996 -1.594) 2.481 2.365 ( -0.831 2.142 0.277) 2.314 2.385 ( -1.632 2.718 -0.185) 3.176 2.500 ( 0.472 1.415 0.471) 1.565 2.539 ( 1.403 2.205 -1.873) 3.215 2.573 ( -0.263 -0.511 2.522) 2.587 2.588 ( -0.980 0.275 -1.308) 1.657 2.791 ( -0.595 -1.054 2.535) 2.810 2.875 ( 1.426 -0.848 -1.602) 2.306 3.029 ( -1.542 0.062 3.807) 4.108 3.151 ( 0.293 -1.240 -1.591) 2.038 3.164 ( 1.105 -1.777 -1.542) 2.599 3.228 ( 2.796 -0.771 -5.085) 5.854 3.499 ( -2.452 -0.312 2.487) 3.506 3.551 ( -1.656 -0.894 0.596) 1.974 3.603 ( -2.304 1.140 0.768) 2.683 3.659 ( 2.084 -0.241 -0.448) 2.145 3.689 ( 1.868 -0.820 -1.015) 2.278 3.718 ( 1.768 0.375 -1.166) 2.151 3.840 ( -1.410 -0.541 1.323) 2.007 3.851 ( -0.546 -0.192 1.673) 1.770 ======================= Grid point 77 (40/64) ======================= q-point: (-0.60 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.266 ( -2.013 3.642 4.565) 6.177 0.483 ( -5.509 0.473 2.151) 5.933 0.571 ( 0.264 -1.403 3.878) 4.133 0.605 ( 0.278 -4.871 1.120) 5.006 0.646 ( -1.912 -1.984 -2.054) 3.437 0.675 ( 1.742 -0.334 -2.396) 2.981 0.678 ( 0.730 0.002 -0.583) 0.934 0.744 ( -0.820 -2.094 0.388) 2.282 0.780 ( -1.245 -0.419 0.481) 1.399 0.835 ( 0.287 -2.022 -1.770) 2.703 0.875 ( 0.619 0.462 1.669) 1.839 0.895 ( -1.402 1.014 0.131) 1.736 0.938 ( -0.256 0.291 -0.739) 0.834 0.949 ( 1.294 -0.746 0.408) 1.548 0.974 ( -0.677 -0.003 0.686) 0.964 0.994 ( -0.083 -1.614 -0.791) 1.799 1.028 ( 1.030 -0.317 -1.735) 2.042 1.046 ( -0.869 -1.424 -0.107) 1.672 1.077 ( 0.309 1.533 0.289) 1.590 1.093 ( 0.901 -1.160 0.711) 1.632 1.141 ( -2.309 2.004 -1.828) 3.562 1.193 ( -0.250 -1.261 -1.783) 2.198 1.222 ( -0.794 -0.955 1.434) 1.897 1.254 ( -0.820 0.324 1.570) 1.801 1.263 ( -1.962 1.583 0.291) 2.538 1.283 ( 0.377 -0.170 -2.252) 2.289 1.309 ( -1.406 -0.066 1.799) 2.285 1.372 ( -2.777 0.633 1.002) 3.019 1.411 ( -0.263 2.970 -0.799) 3.087 1.414 ( 1.473 2.456 1.301) 3.145 1.434 ( -1.084 -1.995 -0.065) 2.271 1.469 ( -2.030 0.474 1.146) 2.378 1.502 ( -1.316 1.746 0.552) 2.255 1.523 ( -2.550 2.835 0.267) 3.822 1.568 ( 0.528 0.342 -0.742) 0.972 1.576 ( 1.405 1.892 1.104) 2.603 1.625 ( 2.130 0.465 -0.756) 2.307 1.633 ( 3.842 1.976 2.445) 4.964 1.671 ( 0.771 2.313 -2.445) 3.453 1.675 ( 1.348 0.301 1.723) 2.209 1.735 ( 2.496 -0.078 -0.116) 2.500 1.832 ( -1.196 -0.758 -0.858) 1.656 1.861 ( -1.345 0.545 0.249) 1.472 1.930 ( 0.356 -0.751 -0.266) 0.873 1.991 ( -1.265 -1.708 0.657) 2.225 2.020 ( -1.764 0.230 1.116) 2.100 2.072 ( 2.565 -1.482 -0.004) 2.962 2.102 ( -0.283 1.450 -0.781) 1.672 2.120 ( 0.332 1.914 -0.758) 2.085 2.129 ( 0.786 2.118 -1.713) 2.835 2.195 ( 0.830 3.274 0.588) 3.429 2.255 ( 0.507 0.689 -2.041) 2.213 2.358 ( -0.921 3.048 1.148) 3.385 2.386 ( 1.104 1.609 2.086) 2.857 2.496 ( -0.049 0.052 -0.829) 0.832 2.542 ( 0.144 0.942 -1.397) 1.692 2.578 ( 0.664 1.952 -0.091) 2.064 2.599 ( -0.016 1.017 2.152) 2.381 2.806 ( -0.201 -1.640 2.621) 3.099 2.885 ( 0.734 -1.262 -1.083) 1.817 3.024 ( -2.480 -0.021 3.423) 4.227 3.139 ( 0.506 -0.670 -2.280) 2.430 3.159 ( -0.217 -1.705 -2.045) 2.671 3.229 ( 2.729 -0.863 -5.864) 6.525 3.484 ( -1.179 0.034 2.325) 2.607 3.538 ( -0.589 -0.871 1.167) 1.571 3.579 ( -0.791 1.341 0.619) 1.676 3.691 ( 1.679 -0.645 -0.450) 1.854 3.704 ( 0.770 -0.923 -1.647) 2.039 3.723 ( -0.228 -0.079 -0.919) 0.951 3.832 ( -0.817 -0.176 1.942) 2.114 3.853 ( -0.765 -0.176 1.421) 1.623 ======================= Grid point 78 (41/64) ======================= q-point: (-0.40 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.339 ( 1.524 2.475 10.478) 10.873 0.401 ( -6.041 -0.811 5.886) 8.474 0.542 ( -1.067 1.537 -4.933) 5.276 0.612 ( 0.857 -3.221 -0.989) 3.476 0.657 ( 0.445 -2.905 1.797) 3.444 0.680 ( 1.960 -1.185 -0.466) 2.337 0.718 ( 1.619 -2.715 -0.886) 3.283 0.754 ( 1.322 -3.833 -1.171) 4.220 0.773 ( 1.111 1.124 -0.064) 1.581 0.811 ( -0.195 0.788 -1.788) 1.964 0.860 ( -0.335 2.245 -0.221) 2.281 0.904 ( -1.975 -0.200 3.923) 4.397 0.919 ( -1.792 -1.387 0.975) 2.467 0.963 ( 1.109 -0.039 -1.472) 1.844 0.967 ( -1.446 0.337 -0.655) 1.623 0.993 ( -2.192 0.459 1.160) 2.522 1.012 ( 0.699 0.485 0.916) 1.250 1.032 ( -1.336 0.246 -1.022) 1.700 1.066 ( 0.152 1.186 -1.548) 1.956 1.095 ( -0.340 0.908 0.691) 1.191 1.127 ( 0.795 -0.612 -0.893) 1.344 1.140 ( -1.929 -0.343 -1.411) 2.414 1.219 ( -1.511 -1.128 1.196) 2.233 1.239 ( -1.842 0.780 1.006) 2.239 1.256 ( -0.156 -0.334 1.952) 1.986 1.267 ( -2.545 -0.301 0.416) 2.596 1.284 ( 0.217 1.834 1.095) 2.147 1.338 ( -1.343 -1.255 0.575) 1.926 1.399 ( -1.294 0.176 0.684) 1.474 1.420 ( 0.765 -0.409 -0.645) 1.080 1.434 ( 0.292 1.807 -0.159) 1.837 1.461 ( -0.547 0.858 -0.984) 1.416 1.464 ( 0.414 2.112 1.029) 2.386 1.522 ( -0.551 3.228 1.681) 3.681 1.560 ( 0.659 2.253 -0.917) 2.520 1.597 ( -0.098 1.199 -0.862) 1.480 1.648 ( 0.168 0.988 -1.072) 1.467 1.674 ( 0.332 1.349 -1.507) 2.050 1.720 ( 3.011 1.254 0.764) 3.350 1.726 ( 1.355 0.774 0.865) 1.784 1.792 ( -1.525 -0.460 -1.692) 2.324 1.799 ( 3.042 -0.988 2.598) 4.120 1.852 ( 0.778 0.551 2.872) 3.026 1.943 ( 0.193 -1.776 0.449) 1.842 1.964 ( -1.145 -0.882 -2.439) 2.835 1.978 ( -2.238 -0.047 0.592) 2.315 2.094 ( -0.269 2.946 -0.415) 2.987 2.104 ( -0.201 -0.183 -1.565) 1.588 2.115 ( 0.912 -0.696 0.450) 1.232 2.141 ( 1.796 1.689 -1.207) 2.745 2.213 ( 0.475 3.261 -0.006) 3.295 2.237 ( -0.437 0.526 -1.603) 1.743 2.359 ( -0.391 2.484 2.089) 3.269 2.447 ( 2.638 0.260 1.563) 3.078 2.485 ( -0.377 0.101 -1.229) 1.290 2.531 ( 0.597 -0.181 -1.853) 1.955 2.593 ( -0.340 2.300 0.701) 2.429 2.616 ( 1.934 3.540 0.669) 4.089 2.835 ( 0.482 -2.304 3.101) 3.893 2.878 ( -0.154 -1.444 -1.433) 2.040 3.005 ( -2.925 0.041 4.115) 5.049 3.109 ( -2.278 -1.466 -2.121) 3.441 3.148 ( 1.967 0.092 -1.987) 2.798 3.224 ( 2.376 -0.886 -5.987) 6.502 3.499 ( 0.006 -0.106 2.907) 2.909 3.545 ( 0.171 -1.069 0.889) 1.401 3.583 ( 0.286 0.956 0.916) 1.355 3.668 ( -1.001 -1.038 -3.937) 4.193 3.709 ( -0.205 -0.493 0.441) 0.692 3.716 ( -0.078 -0.294 -0.068) 0.311 3.840 ( -0.624 -0.392 1.948) 2.083 3.852 ( -0.532 -0.005 1.330) 1.432 ======================= Grid point 79 (42/64) ======================= q-point: (-0.20 0.14 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.361 ( -4.856 -3.352 8.843) 10.631 0.454 ( -1.552 3.656 9.313) 10.124 0.516 ( 3.463 3.851 -5.536) 7.581 0.631 ( 2.200 -5.434 -0.438) 5.879 0.653 ( -0.375 -1.565 -0.755) 1.777 0.702 ( -0.726 -2.194 -3.251) 3.989 0.714 ( 0.034 -3.927 0.643) 3.980 0.761 ( 2.576 0.053 -0.911) 2.732 0.788 ( 1.877 -1.159 -1.317) 2.570 0.841 ( -0.400 1.944 4.220) 4.663 0.875 ( 0.186 3.290 4.406) 5.502 0.887 ( -0.286 -0.153 1.027) 1.077 0.906 ( -2.489 1.531 4.031) 4.979 0.934 ( -1.141 0.218 -0.007) 1.162 0.956 ( -0.758 0.369 -1.945) 2.120 0.973 ( -0.920 0.448 -1.188) 1.568 0.999 ( 1.749 -0.514 -2.099) 2.780 1.035 ( -1.554 0.290 2.184) 2.696 1.075 ( 1.139 -0.754 -1.422) 1.971 1.088 ( 1.599 0.414 -0.567) 1.747 1.097 ( -1.527 0.878 0.819) 1.943 1.175 ( 1.337 -0.510 2.433) 2.823 1.197 ( -0.935 -2.100 1.387) 2.685 1.214 ( -0.435 -1.678 -0.513) 1.808 1.254 ( -0.107 1.127 0.958) 1.483 1.262 ( -1.655 -0.830 3.187) 3.686 1.296 ( -0.201 2.000 -0.102) 2.012 1.329 ( 0.314 -1.288 0.200) 1.340 1.408 ( 0.304 1.157 0.640) 1.357 1.418 ( 1.405 0.079 -1.049) 1.755 1.436 ( -0.435 -0.397 0.778) 0.976 1.467 ( 0.476 1.618 0.491) 1.757 1.487 ( -0.750 1.606 1.929) 2.619 1.524 ( -0.230 2.753 2.261) 3.570 1.556 ( -3.253 1.754 -1.884) 4.148 1.578 ( 0.329 2.838 0.508) 2.902 1.601 ( -1.587 -0.235 0.180) 1.614 1.663 ( 0.647 1.233 -1.926) 2.377 1.704 ( -1.705 1.068 -1.472) 2.493 1.755 ( 0.278 1.068 -0.683) 1.298 1.809 ( 2.614 -0.336 -0.256) 2.648 1.865 ( 1.703 -0.597 1.644) 2.441 1.895 ( 0.162 -0.982 -5.013) 5.111 1.919 ( 0.772 -0.301 2.556) 2.687 1.938 ( -0.663 -1.714 1.574) 2.420 1.979 ( 0.489 0.317 0.394) 0.703 2.073 ( -0.161 2.688 -2.257) 3.513 2.102 ( 0.231 -0.933 -0.406) 1.044 2.118 ( -0.450 -0.230 -0.089) 0.513 2.153 ( 0.491 2.084 -1.216) 2.462 2.212 ( -0.360 3.245 -0.195) 3.270 2.220 ( 0.137 1.317 -0.774) 1.533 2.385 ( 0.953 1.644 2.454) 3.104 2.447 ( -1.819 0.415 -1.471) 2.376 2.476 ( 1.271 1.519 -3.620) 4.126 2.540 ( 1.023 -0.466 -0.132) 1.132 2.576 ( -1.058 1.211 -0.546) 1.699 2.676 ( 2.684 2.130 -0.741) 3.506 2.840 ( -2.983 -2.276 -0.811) 3.839 2.866 ( 0.463 -1.368 -0.882) 1.693 3.006 ( -2.034 0.067 5.366) 5.739 3.068 ( 0.391 -0.851 1.791) 2.021 3.176 ( 1.977 -0.239 -1.158) 2.303 3.210 ( 2.113 -0.708 -5.763) 6.179 3.519 ( -0.659 -0.787 2.202) 2.429 3.562 ( 0.769 -1.209 1.122) 1.821 3.596 ( 0.540 0.774 0.061) 0.946 3.629 ( 0.077 -0.423 -1.582) 1.640 3.700 ( -0.315 0.257 -0.644) 0.762 3.705 ( -1.424 -0.645 0.074) 1.565 3.841 ( -0.763 -0.212 1.594) 1.780 3.856 ( -0.631 -0.414 1.523) 1.700 ======================= Grid point 80 (43/64) ======================= q-point: ( 0.00 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.394 ( 1.665 2.267 4.235) 5.084 0.486 ( -6.037 0.316 4.125) 7.318 0.549 ( 0.759 -3.102 0.044) 3.193 0.561 ( -2.633 -1.677 -2.155) 3.793 0.622 ( -0.049 -0.632 -3.068) 3.133 0.651 ( 1.545 0.602 0.680) 1.792 0.709 ( 4.363 0.260 -0.418) 4.391 0.770 ( 1.326 -0.813 0.597) 1.666 0.807 ( -1.519 -2.178 -1.297) 2.955 0.826 ( 1.899 0.456 -1.949) 2.759 0.865 ( -2.674 0.052 0.880) 2.816 0.913 ( -2.088 0.525 0.711) 2.267 0.923 ( 1.135 -1.475 0.404) 1.904 0.961 ( 0.942 0.971 0.879) 1.613 0.977 ( -2.257 0.838 -0.044) 2.408 0.991 ( -0.371 -0.761 0.525) 0.997 1.001 ( -0.241 0.449 2.515) 2.566 1.015 ( -1.269 -1.178 0.231) 1.747 1.036 ( -1.645 -1.385 -1.473) 2.606 1.066 ( 1.751 -0.781 1.076) 2.199 1.147 ( 1.272 1.175 2.055) 2.688 1.195 ( 0.233 -0.472 3.969) 4.004 1.204 ( 0.649 1.657 0.315) 1.807 1.240 ( 1.865 -0.971 2.714) 3.433 1.255 ( 0.064 0.736 4.099) 4.165 1.285 ( -1.290 -0.143 -0.547) 1.408 1.301 ( 0.769 1.107 1.466) 1.991 1.333 ( 1.319 -0.150 0.326) 1.366 1.408 ( -0.428 -0.638 0.170) 0.787 1.428 ( -0.472 2.451 -2.375) 3.446 1.446 ( -0.917 1.102 -0.976) 1.734 1.483 ( -0.814 1.910 1.571) 2.603 1.524 ( -0.415 1.284 1.646) 2.129 1.563 ( 0.689 2.409 -0.330) 2.528 1.573 ( -0.392 1.926 0.110) 1.968 1.612 ( 0.964 1.926 1.603) 2.685 1.657 ( -0.945 -0.505 -1.863) 2.149 1.677 ( 0.990 1.619 -1.183) 2.236 1.694 ( 0.720 0.719 -1.389) 1.722 1.746 ( -3.521 -2.173 1.186) 4.304 1.780 ( -0.255 -1.746 0.961) 2.009 1.804 ( 0.712 0.992 -4.240) 4.412 1.883 ( -0.777 -1.311 2.626) 3.036 1.940 ( -2.869 0.485 2.517) 3.847 1.976 ( -1.346 -0.553 -1.339) 1.978 1.978 ( 2.034 0.783 0.532) 2.243 2.062 ( 1.934 -0.519 -1.176) 2.322 2.080 ( 0.116 -1.063 -0.945) 1.428 2.177 ( 0.430 3.955 -1.038) 4.111 2.193 ( -0.058 2.611 -0.467) 2.653 2.263 ( 1.261 1.861 -0.517) 2.307 2.269 ( 0.521 3.236 -1.242) 3.506 2.428 ( -1.494 1.927 0.108) 2.441 2.458 ( -0.347 1.923 0.655) 2.061 2.499 ( 2.167 0.624 -0.928) 2.439 2.538 ( -0.346 -0.695 -0.096) 0.782 2.603 ( 0.488 2.929 -0.571) 3.024 2.681 ( -2.372 2.804 -4.516) 5.821 2.762 ( -1.451 -1.598 2.523) 3.321 2.844 ( 1.023 -1.551 -1.506) 2.392 3.020 ( -1.491 0.164 4.700) 4.933 3.074 ( 0.858 -2.481 2.341) 3.517 3.166 ( 0.677 -0.406 -3.293) 3.387 3.199 ( 2.491 -1.103 -3.746) 4.632 3.505 ( -1.131 -0.326 1.853) 2.195 3.545 ( -0.718 -1.522 1.060) 1.989 3.626 ( 1.256 0.253 0.069) 1.283 3.634 ( 0.200 0.359 0.500) 0.647 3.681 ( -1.041 0.578 0.095) 1.194 3.709 ( 0.981 0.434 -0.700) 1.281 3.834 ( -0.833 -0.669 1.507) 1.847 3.842 ( -0.656 -0.567 1.124) 1.420 ======================= Grid point 81 (44/64) ======================= q-point: ( 0.20 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.387 ( -8.539 1.817 5.164) 10.143 0.467 ( 1.900 -0.771 3.800) 4.318 0.507 ( -1.364 -2.564 -0.227) 2.913 0.571 ( 0.729 -4.130 -1.379) 4.415 0.589 ( 1.005 -0.502 -3.058) 3.258 0.685 ( 0.031 1.574 1.661) 2.289 0.698 ( -4.014 -1.079 -0.424) 4.178 0.785 ( 0.038 0.245 -3.011) 3.022 0.792 ( -0.656 -1.870 -2.357) 3.080 0.815 ( -2.067 0.690 2.995) 3.704 0.835 ( 1.026 0.434 0.029) 1.115 0.890 ( 0.188 -0.816 0.487) 0.968 0.922 ( -0.956 0.007 2.163) 2.364 0.974 ( -0.457 -0.664 0.112) 0.814 0.981 ( 1.152 -0.157 -0.543) 1.284 0.991 ( -1.235 -0.725 1.487) 2.065 0.996 ( 0.597 -0.675 -0.371) 0.974 1.016 ( -0.772 -0.611 0.066) 0.987 1.029 ( 1.106 -0.625 2.998) 3.256 1.099 ( 1.586 -0.623 -1.481) 2.258 1.180 ( 0.037 0.879 1.412) 1.664 1.218 ( -0.895 0.535 1.148) 1.551 1.226 ( 1.159 0.803 -0.673) 1.563 1.238 ( -2.372 -0.147 -0.765) 2.497 1.265 ( 0.577 -1.433 1.950) 2.488 1.303 ( -0.179 -0.481 -1.076) 1.192 1.316 ( 0.161 0.957 0.116) 0.977 1.377 ( 3.625 0.471 3.254) 4.894 1.414 ( 0.241 0.339 -0.055) 0.419 1.428 ( 1.167 2.040 0.688) 2.448 1.450 ( 1.489 1.026 0.944) 2.040 1.495 ( -0.101 2.407 1.830) 3.026 1.521 ( -1.857 1.330 -0.543) 2.348 1.552 ( 0.145 3.124 -0.005) 3.127 1.586 ( 2.086 0.849 -0.222) 2.263 1.624 ( -0.479 1.632 0.509) 1.776 1.648 ( -0.081 -1.485 -0.523) 1.576 1.667 ( 0.211 2.438 -1.732) 2.998 1.696 ( -3.146 2.586 1.979) 4.528 1.703 ( -1.573 -0.031 2.428) 2.893 1.739 ( 0.181 1.806 -4.114) 4.497 1.808 ( 0.983 -1.851 -0.673) 2.201 1.884 ( -1.359 0.141 0.283) 1.395 1.932 ( -1.211 -1.193 1.083) 2.016 1.939 ( 1.035 -2.345 0.464) 2.605 1.985 ( -2.127 -1.234 1.573) 2.918 2.066 ( -0.202 0.003 -0.106) 0.228 2.099 ( 1.720 -0.495 -1.476) 2.320 2.172 ( -0.121 2.812 -0.650) 2.888 2.195 ( 0.461 2.971 -0.354) 3.027 2.264 ( 0.371 3.926 -0.990) 4.066 2.284 ( 1.616 2.369 -1.676) 3.322 2.410 ( -0.508 2.358 0.397) 2.444 2.442 ( -0.934 2.647 -0.030) 2.807 2.522 ( -0.257 0.466 -1.383) 1.482 2.546 ( 0.786 -1.570 1.039) 2.041 2.612 ( -0.349 3.928 -1.931) 4.391 2.614 ( 0.610 3.184 0.471) 3.276 2.765 ( -0.999 -1.589 2.509) 3.133 2.848 ( 0.961 -2.048 -1.668) 2.810 3.031 ( -1.629 0.146 3.705) 4.050 3.102 ( 0.191 -2.850 1.361) 3.164 3.150 ( 0.850 -0.233 -3.082) 3.205 3.206 ( 2.226 -1.464 -4.339) 5.092 3.495 ( -1.723 0.000 1.968) 2.616 3.531 ( -1.249 -1.076 0.626) 1.763 3.628 ( -1.288 1.262 0.533) 1.881 3.655 ( 1.503 -0.130 0.128) 1.514 3.678 ( 1.032 -0.181 -0.673) 1.245 3.721 ( 0.653 -0.160 -0.603) 0.903 3.829 ( -0.955 -0.453 1.432) 1.780 3.844 ( -0.360 -0.479 1.242) 1.379 ======================= Grid point 82 (45/64) ======================= q-point: (-0.60 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.298 ( -6.569 0.405 7.725) 10.148 0.488 ( 0.551 -4.721 -1.107) 4.880 0.512 ( -1.567 -0.740 1.220) 2.119 0.576 ( 0.864 3.011 1.333) 3.404 0.584 ( 0.314 -3.576 -0.456) 3.618 0.654 ( 0.046 -1.877 0.640) 1.983 0.673 ( -1.004 -0.838 -1.490) 1.983 0.731 ( -0.905 1.418 -2.330) 2.874 0.785 ( -1.052 -0.177 1.493) 1.834 0.804 ( -0.126 -0.529 1.061) 1.192 0.862 ( 0.070 -1.040 2.497) 2.706 0.912 ( -0.354 0.108 -0.922) 0.993 0.929 ( -1.032 -1.162 1.857) 2.422 0.942 ( -1.788 0.259 -0.091) 1.809 0.970 ( -0.327 -1.476 -1.433) 2.083 0.978 ( 1.637 0.072 -0.489) 1.711 1.016 ( 1.586 1.190 -0.103) 1.986 1.052 ( 2.051 0.318 1.637) 2.643 1.077 ( 0.777 -0.227 1.325) 1.553 1.100 ( 0.434 1.251 -1.843) 2.269 1.170 ( -0.723 -0.560 -1.122) 1.447 1.182 ( -1.414 1.188 -3.114) 3.620 1.208 ( -1.427 -0.383 0.916) 1.738 1.233 ( 0.177 -1.542 0.952) 1.821 1.261 ( -0.850 -1.378 -3.762) 4.096 1.287 ( -0.314 -0.290 1.083) 1.164 1.329 ( 0.033 1.401 1.937) 2.391 1.392 ( -1.421 -1.491 -1.011) 2.294 1.411 ( -3.751 2.959 1.183) 4.922 1.446 ( -0.884 1.645 0.714) 2.000 1.471 ( -0.109 1.826 0.512) 1.900 1.491 ( -0.858 2.765 -0.407) 2.924 1.546 ( 3.609 0.305 2.440) 4.367 1.565 ( 0.285 2.964 1.014) 3.146 1.593 ( -2.459 2.119 0.906) 3.370 1.616 ( -2.894 1.449 2.575) 4.136 1.648 ( 2.892 2.461 -1.681) 4.153 1.670 ( 1.235 0.995 2.015) 2.564 1.690 ( 2.098 1.426 2.663) 3.678 1.712 ( 1.382 1.440 -1.230) 2.345 1.737 ( 0.616 0.594 -0.463) 0.973 1.805 ( -0.393 -1.690 -1.168) 2.091 1.876 ( -0.383 0.627 -0.316) 0.800 1.910 ( 0.091 -1.253 -1.106) 1.674 1.943 ( -1.635 -3.030 -0.452) 3.472 1.999 ( 1.676 -2.702 2.260) 3.901 2.055 ( -1.105 0.295 0.359) 1.199 2.102 ( 0.371 -0.629 -1.485) 1.655 2.165 ( -0.045 2.454 0.075) 2.456 2.199 ( 0.275 3.192 -0.652) 3.270 2.261 ( 0.246 2.953 -1.104) 3.162 2.286 ( 0.797 2.795 -2.574) 3.882 2.418 ( 0.398 2.649 1.009) 2.863 2.434 ( -0.350 3.217 1.137) 3.430 2.506 ( -0.257 0.738 -0.848) 1.153 2.533 ( -0.378 -1.272 -1.186) 1.779 2.632 ( -0.161 2.657 2.305) 3.521 2.643 ( 2.691 3.731 0.213) 4.605 2.768 ( -0.854 -2.144 2.055) 3.090 2.849 ( 0.693 -2.444 -1.618) 3.012 3.024 ( -2.467 0.100 3.366) 4.174 3.102 ( -0.964 -2.645 0.191) 2.821 3.143 ( 1.303 -0.082 -2.796) 3.086 3.204 ( 2.199 -1.608 -4.934) 5.636 3.486 ( -0.958 0.267 2.054) 2.282 3.521 ( -0.582 -0.863 1.092) 1.508 3.609 ( -0.840 1.667 0.186) 1.876 3.675 ( 0.787 -0.934 -1.586) 2.002 3.691 ( 0.642 -0.337 -0.004) 0.725 3.717 ( -0.495 -0.511 -0.036) 0.712 3.830 ( -0.553 -0.064 1.649) 1.740 3.847 ( -0.477 -0.405 1.097) 1.263 ======================= Grid point 83 (46/64) ======================= q-point: (-0.40 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.294 ( -1.545 -1.782 6.409) 6.829 0.493 ( -1.407 4.498 4.787) 6.718 0.496 ( 1.693 -4.499 -1.927) 5.179 0.593 ( 1.603 -2.640 0.705) 3.168 0.620 ( -0.207 1.057 0.211) 1.098 0.655 ( -0.181 -1.600 -0.290) 1.637 0.659 ( 1.271 -0.921 -0.892) 1.805 0.714 ( 0.370 0.039 -1.226) 1.281 0.783 ( 0.028 -0.297 -0.753) 0.810 0.822 ( 1.675 0.166 0.717) 1.830 0.876 ( -1.793 -1.887 1.188) 2.861 0.886 ( -0.959 -0.992 1.599) 2.112 0.896 ( -0.635 0.581 0.845) 1.206 0.953 ( 1.288 -0.972 0.269) 1.636 0.964 ( -0.371 0.121 -1.310) 1.367 1.000 ( 0.881 0.383 -1.947) 2.171 1.034 ( 0.756 1.265 -0.054) 1.474 1.070 ( 0.611 1.657 -0.011) 1.766 1.094 ( -1.113 1.176 0.240) 1.637 1.107 ( -0.030 0.665 0.816) 1.053 1.123 ( 0.179 0.912 -0.872) 1.274 1.143 ( -1.549 0.423 -2.980) 3.385 1.185 ( -2.004 -1.475 0.417) 2.523 1.229 ( 0.001 -2.352 -0.134) 2.356 1.250 ( 0.192 -0.912 1.172) 1.497 1.284 ( -1.911 0.208 0.338) 1.951 1.319 ( -4.005 3.498 3.416) 6.320 1.333 ( -3.276 0.924 1.467) 3.706 1.376 ( 0.523 -1.525 0.903) 1.848 1.449 ( 0.088 2.708 1.514) 3.104 1.464 ( 0.402 1.810 -1.219) 2.219 1.479 ( -0.485 2.660 -0.264) 2.717 1.542 ( -1.979 3.655 1.624) 4.462 1.580 ( -0.717 -0.430 0.289) 0.885 1.595 ( 0.291 2.823 0.318) 2.856 1.616 ( 0.685 1.455 0.993) 1.890 1.676 ( -1.190 1.249 -1.723) 2.439 1.696 ( -0.339 1.271 0.376) 1.368 1.720 ( -0.118 -1.535 2.171) 2.661 1.750 ( 2.098 1.567 0.985) 2.798 1.774 ( 2.138 -2.072 0.804) 3.084 1.799 ( 2.577 1.301 -1.687) 3.344 1.846 ( -2.049 -1.702 -0.551) 2.720 1.911 ( -0.171 0.064 2.703) 2.709 1.945 ( 2.671 -0.814 -2.261) 3.593 1.995 ( -1.948 1.013 -1.095) 2.453 2.069 ( 1.263 -2.528 1.159) 3.054 2.086 ( -0.637 -1.215 -1.776) 2.244 2.179 ( 1.024 2.163 0.776) 2.516 2.192 ( 0.141 4.215 -1.563) 4.498 2.249 ( -0.395 0.837 -0.990) 1.355 2.278 ( 0.793 3.044 -2.208) 3.843 2.419 ( -0.849 3.408 1.270) 3.734 2.457 ( 0.539 0.963 1.707) 2.032 2.504 ( 0.972 1.261 -1.176) 1.980 2.525 ( 0.537 -0.367 -1.258) 1.416 2.636 ( -1.388 2.175 1.133) 2.818 2.690 ( 2.153 3.584 0.160) 4.184 2.780 ( 0.303 -2.965 2.345) 3.792 2.844 ( 0.558 -1.896 -2.045) 2.844 3.007 ( -2.770 0.150 4.036) 4.898 3.073 ( -2.110 -2.066 0.117) 2.955 3.150 ( 2.086 0.124 -2.468) 3.234 3.200 ( 2.147 -1.473 -5.087) 5.715 3.497 ( -0.335 -0.030 2.473) 2.496 3.525 ( -0.191 -0.941 1.098) 1.459 3.604 ( 0.050 1.180 0.315) 1.223 3.650 ( -0.766 -0.720 -2.490) 2.703 3.701 ( -0.066 -0.228 0.706) 0.745 3.712 ( -0.311 -0.284 0.113) 0.436 3.834 ( -0.691 -0.221 1.631) 1.785 3.848 ( -0.512 -0.379 1.027) 1.209 ======================= Grid point 84 (47/64) ======================= q-point: (-0.20 0.29 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.334 ( 0.645 0.857 4.349) 4.479 0.516 ( 0.189 -2.019 1.083) 2.299 0.535 ( -0.151 -0.371 3.971) 3.991 0.606 ( 0.253 1.580 -0.911) 1.841 0.617 ( -0.067 -0.115 -0.284) 0.313 0.642 ( 1.490 -0.408 -1.224) 1.971 0.670 ( -0.332 -1.074 -2.297) 2.557 0.728 ( 2.747 -1.742 -0.786) 3.346 0.790 ( 2.624 -0.217 -1.989) 3.300 0.842 ( -1.944 -1.882 1.127) 2.931 0.872 ( 0.692 0.826 2.495) 2.718 0.899 ( 1.965 -0.100 0.348) 1.998 0.924 ( -1.222 -0.925 -0.038) 1.533 0.930 ( -0.061 -0.590 3.906) 3.950 0.979 ( -0.249 1.201 -1.192) 1.711 0.996 ( 1.124 0.658 -0.485) 1.390 1.034 ( -3.327 2.430 1.427) 4.360 1.039 ( -0.315 0.872 -1.341) 1.630 1.057 ( -1.470 -0.785 -1.925) 2.546 1.104 ( -2.726 -0.390 -0.799) 2.867 1.113 ( 1.758 1.316 0.294) 2.216 1.156 ( -0.705 -1.674 2.107) 2.782 1.175 ( 2.837 0.135 1.342) 3.141 1.211 ( -2.173 -0.061 1.329) 2.548 1.244 ( -2.309 2.047 3.083) 4.362 1.272 ( 0.508 0.237 2.273) 2.341 1.303 ( -0.772 -0.541 0.700) 1.174 1.312 ( -0.888 0.032 2.118) 2.297 1.402 ( 1.241 -1.006 -0.429) 1.654 1.450 ( -0.087 2.134 -1.206) 2.453 1.464 ( -0.069 3.235 0.139) 3.239 1.491 ( 0.257 1.574 1.842) 2.436 1.543 ( -0.134 2.634 1.553) 3.060 1.562 ( -1.422 -0.446 -1.276) 1.962 1.573 ( -3.182 -0.941 0.971) 3.457 1.604 ( -1.208 4.475 1.007) 4.744 1.648 ( 1.536 2.213 -0.655) 2.773 1.700 ( 0.495 1.344 -1.600) 2.148 1.706 ( -1.652 -0.600 -0.807) 1.934 1.768 ( -0.254 -0.109 1.186) 1.217 1.784 ( -1.318 -4.121 0.649) 4.375 1.817 ( 0.049 -1.821 -1.062) 2.109 1.871 ( 2.820 1.196 1.345) 3.345 1.939 ( 0.248 0.385 2.349) 2.393 1.946 ( 0.406 1.970 -3.175) 3.759 1.987 ( 1.434 0.475 -0.323) 1.545 2.057 ( -0.171 -1.812 -1.934) 2.656 2.087 ( -0.072 -1.490 0.266) 1.516 2.180 ( 0.421 4.590 -1.784) 4.942 2.199 ( 0.085 2.192 0.240) 2.206 2.244 ( 0.587 1.104 0.077) 1.253 2.273 ( 0.617 2.717 -1.844) 3.341 2.427 ( 0.402 2.586 1.748) 3.147 2.461 ( -1.152 1.003 0.501) 1.608 2.501 ( 0.485 0.788 -2.470) 2.637 2.535 ( 0.796 -0.009 -0.159) 0.812 2.612 ( -0.975 2.200 -0.514) 2.461 2.718 ( 0.861 1.690 -0.653) 2.006 2.794 ( -1.436 -2.056 -0.512) 2.560 2.836 ( 0.908 -1.469 -1.264) 2.140 3.006 ( -1.856 0.027 5.194) 5.516 3.047 ( -0.857 -1.264 1.828) 2.382 3.170 ( 1.897 -0.326 -2.089) 2.840 3.192 ( 2.051 -1.057 -4.869) 5.388 3.506 ( -0.693 -0.431 1.545) 1.747 3.536 ( 0.183 -1.266 1.366) 1.871 3.611 ( 0.290 0.749 0.298) 0.857 3.628 ( 0.071 0.218 -0.460) 0.515 3.699 ( -0.941 -0.030 0.570) 1.100 3.706 ( 0.001 0.195 -0.474) 0.513 3.834 ( -0.762 -0.413 1.570) 1.793 3.846 ( -0.716 -0.598 1.059) 1.411 ======================= Grid point 85 (48/64) ======================= q-point: ( 0.00 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.416 ( -0.486 0.905 1.517) 1.832 0.455 ( -1.163 -2.911 1.259) 3.377 0.529 ( -0.575 0.631 -0.684) 1.094 0.540 ( -2.447 -0.696 -0.491) 2.591 0.623 ( -0.235 1.541 -2.410) 2.870 0.668 ( 2.537 -1.610 -2.115) 3.675 0.719 ( 0.151 2.164 2.102) 3.021 0.766 ( -0.922 -1.792 0.745) 2.149 0.803 ( 2.622 3.586 0.098) 4.444 0.841 ( 1.683 0.693 -0.997) 2.075 0.868 ( -3.045 -0.436 0.418) 3.104 0.878 ( 0.899 -1.982 0.114) 2.179 0.929 ( -1.842 0.204 2.108) 2.807 0.945 ( -1.148 -2.028 1.367) 2.702 0.973 ( -0.018 0.110 -0.001) 0.111 0.984 ( -0.903 -0.202 0.291) 0.970 0.995 ( -1.381 -0.938 -0.212) 1.683 1.001 ( -1.678 -0.936 -0.882) 2.114 1.029 ( -0.033 1.609 -0.631) 1.729 1.057 ( 0.464 -0.877 0.076) 0.995 1.160 ( 1.095 0.738 3.309) 3.563 1.173 ( 0.785 -0.566 4.025) 4.140 1.217 ( 0.292 -0.456 1.732) 1.815 1.232 ( 0.731 -1.241 1.852) 2.346 1.275 ( -0.332 2.236 -0.128) 2.264 1.307 ( 1.369 -0.048 0.278) 1.397 1.314 ( 0.770 0.784 -0.382) 1.163 1.337 ( 0.698 -0.397 -0.916) 1.218 1.429 ( -0.771 3.700 3.782) 5.346 1.466 ( -1.336 0.478 -0.818) 1.638 1.477 ( -1.528 2.117 -1.150) 2.853 1.514 ( -0.474 -0.603 1.896) 2.045 1.529 ( 0.304 1.658 0.184) 1.696 1.588 ( 0.460 0.067 -0.348) 0.581 1.600 ( 1.430 -0.391 0.325) 1.518 1.612 ( -0.289 -3.932 2.248) 4.538 1.657 ( -0.726 1.043 -1.192) 1.742 1.665 ( -1.211 1.364 0.526) 1.898 1.704 ( 1.692 0.529 -0.863) 1.972 1.729 ( 0.299 -1.254 -0.673) 1.454 1.769 ( -1.160 0.786 0.403) 1.458 1.792 ( -0.086 -1.334 0.284) 1.367 1.897 ( -1.271 1.759 -1.419) 2.593 1.931 ( -1.600 -1.488 -1.379) 2.584 1.976 ( -2.205 0.963 1.654) 2.919 1.990 ( -0.481 -0.050 0.943) 1.060 2.056 ( 1.672 -0.185 -0.769) 1.849 2.060 ( 1.318 -0.711 -0.674) 1.642 2.228 ( -0.754 1.382 0.429) 1.631 2.233 ( -0.418 0.996 0.480) 1.182 2.300 ( 2.146 1.774 -1.339) 3.090 2.312 ( 1.604 0.861 -1.778) 2.545 2.463 ( -1.064 1.610 0.123) 1.933 2.486 ( -0.780 -0.193 -0.600) 1.003 2.498 ( 1.206 0.757 0.359) 1.469 2.523 ( 0.391 -1.098 -0.723) 1.372 2.662 ( -0.018 3.111 0.828) 3.220 2.715 ( -0.418 -1.879 1.436) 2.402 2.754 ( -1.221 2.782 -2.707) 4.069 2.807 ( 0.330 -2.354 -2.030) 3.126 3.023 ( -1.106 0.304 4.188) 4.342 3.037 ( -0.399 -1.266 3.300) 3.557 3.164 ( 1.252 0.307 -3.580) 3.805 3.177 ( 1.882 -1.008 -3.597) 4.183 3.506 ( -0.804 0.411 1.485) 1.738 3.520 ( -0.669 -1.001 1.201) 1.700 3.632 ( 0.628 0.337 0.209) 0.742 3.637 ( 0.439 -0.061 0.251) 0.509 3.696 ( -0.685 0.881 0.464) 1.209 3.710 ( 0.217 -0.402 0.043) 0.459 3.826 ( -0.671 -0.080 1.108) 1.298 3.831 ( -0.471 -0.503 0.909) 1.141 ======================= Grid point 86 (49/64) ======================= q-point: ( 0.20 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.394 ( -4.208 1.042 3.701) 5.700 0.438 ( -1.950 -2.473 0.786) 3.245 0.483 ( -2.045 -0.670 1.117) 2.424 0.501 ( -1.460 -2.241 -1.457) 3.046 0.625 ( 1.431 3.075 -0.293) 3.404 0.682 ( -0.058 -2.438 -1.242) 2.736 0.713 ( -3.046 2.314 -0.237) 3.833 0.747 ( 0.015 -1.052 1.024) 1.469 0.796 ( -1.475 0.565 -1.332) 2.066 0.814 ( -2.107 -0.886 0.465) 2.332 0.876 ( -1.493 2.273 -0.357) 2.743 0.896 ( 2.989 1.746 0.804) 3.554 0.915 ( -2.283 -1.615 1.881) 3.370 0.948 ( 2.036 -2.468 -0.361) 3.220 0.960 ( -1.096 0.340 0.440) 1.229 0.975 ( -0.681 -0.397 1.468) 1.666 0.988 ( -0.202 -0.385 1.459) 1.523 1.005 ( 1.242 -1.531 2.053) 2.846 1.042 ( 1.354 2.161 -0.107) 2.552 1.080 ( 1.737 -1.509 -0.472) 2.349 1.196 ( -0.304 1.086 0.759) 1.359 1.216 ( -0.803 -0.380 1.646) 1.870 1.228 ( -0.177 -0.331 1.559) 1.603 1.235 ( 0.199 -0.765 2.100) 2.244 1.266 ( -0.952 1.512 -2.673) 3.215 1.293 ( -1.109 -0.945 -2.683) 3.054 1.329 ( 1.552 1.042 -1.320) 2.289 1.361 ( 2.708 -1.721 -2.028) 3.796 1.449 ( -0.053 1.552 2.686) 3.102 1.464 ( 0.382 0.196 1.017) 1.104 1.477 ( 1.719 3.636 1.532) 4.303 1.535 ( -0.910 1.088 0.994) 1.732 1.539 ( 0.845 -0.920 0.566) 1.372 1.568 ( -0.012 0.084 1.774) 1.776 1.613 ( -0.610 -0.089 -0.665) 0.907 1.635 ( 0.616 1.579 -0.706) 1.837 1.652 ( 1.417 1.031 0.940) 1.988 1.681 ( 1.262 -0.675 1.913) 2.388 1.705 ( -1.263 0.973 0.032) 1.595 1.730 ( 0.080 -1.335 -0.441) 1.409 1.764 ( 0.484 2.169 0.686) 2.326 1.795 ( 0.593 -0.129 -1.877) 1.973 1.868 ( -1.222 -0.498 0.254) 1.344 1.892 ( -0.647 -2.190 -0.939) 2.469 1.932 ( -3.008 0.816 1.003) 3.274 1.956 ( -3.503 -1.565 1.226) 4.028 2.073 ( 0.532 0.677 0.312) 0.916 2.087 ( 1.198 -0.681 -0.592) 1.500 2.216 ( -0.758 1.604 0.128) 1.779 2.228 ( -0.643 0.440 0.670) 1.028 2.323 ( 1.596 1.858 -2.023) 3.177 2.327 ( 1.961 1.424 -2.326) 3.359 2.453 ( -0.072 2.025 0.225) 2.039 2.476 ( 0.098 0.473 -0.086) 0.490 2.514 ( -0.042 -0.973 0.197) 0.993 2.519 ( 0.101 -0.700 -1.128) 1.331 2.672 ( -0.186 3.180 1.872) 3.695 2.707 ( 0.339 3.938 -1.795) 4.341 2.731 ( -1.047 -1.335 1.934) 2.573 2.794 ( 0.382 -3.530 -1.915) 4.035 3.036 ( -1.367 0.519 3.344) 3.650 3.056 ( -0.697 -1.703 2.703) 3.270 3.154 ( 1.256 0.720 -3.548) 3.832 3.176 ( 1.685 -1.479 -3.853) 4.458 3.500 ( -1.247 0.461 1.507) 2.009 3.512 ( -1.075 -0.809 1.003) 1.678 3.645 ( 0.359 0.532 -0.008) 0.642 3.652 ( 0.991 -0.235 -0.024) 1.019 3.687 ( -0.421 1.082 0.247) 1.187 3.710 ( -0.337 -1.028 0.031) 1.082 3.826 ( -0.352 0.165 1.126) 1.191 3.834 ( -0.193 -0.537 0.979) 1.133 ======================= Grid point 87 (50/64) ======================= q-point: (-0.60 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.334 ( -3.951 3.459 1.726) 5.528 0.407 ( -0.641 -3.599 -1.597) 3.989 0.481 ( -0.031 -0.982 2.588) 2.768 0.506 ( 0.672 -3.492 3.395) 4.916 0.631 ( -1.467 -0.012 0.561) 1.571 0.645 ( -2.005 -0.947 -0.194) 2.226 0.687 ( 1.067 5.077 0.103) 5.189 0.756 ( 0.415 -0.730 -0.592) 1.027 0.774 ( 0.260 0.424 -0.169) 0.526 0.797 ( -1.332 -0.975 0.952) 1.906 0.856 ( -0.859 0.670 1.798) 2.102 0.885 ( -2.349 -2.012 1.223) 3.326 0.925 ( -1.073 0.211 -0.144) 1.103 0.937 ( -2.237 -0.553 0.022) 2.304 0.960 ( 0.737 0.447 0.572) 1.035 0.974 ( 1.856 -0.550 0.430) 1.983 1.038 ( 1.747 1.028 1.012) 2.266 1.062 ( 2.463 -1.176 0.922) 2.880 1.076 ( 2.077 1.942 1.064) 3.036 1.109 ( 1.730 -1.042 -0.332) 2.047 1.178 ( -2.285 1.654 -1.026) 3.002 1.197 ( -1.553 0.623 -2.921) 3.367 1.202 ( -0.115 -0.571 -0.945) 1.110 1.224 ( -1.634 -0.439 -1.139) 2.039 1.232 ( -0.646 -0.051 -2.334) 2.422 1.265 ( 0.074 -1.798 1.128) 2.124 1.342 ( 0.064 0.291 -0.522) 0.602 1.359 ( -1.025 -1.480 -1.538) 2.368 1.467 ( -1.003 1.978 1.972) 2.968 1.492 ( -0.530 0.806 1.824) 2.063 1.509 ( 0.018 1.184 1.327) 1.778 1.518 ( 0.790 2.535 0.754) 2.760 1.570 ( 0.284 -0.194 2.688) 2.710 1.593 ( -0.627 2.235 -0.923) 2.498 1.610 ( -0.066 -0.136 2.434) 2.439 1.655 ( 1.115 -1.933 -0.022) 2.232 1.669 ( -0.507 2.638 1.806) 3.237 1.695 ( -0.283 1.354 1.528) 2.061 1.705 ( 0.935 -0.147 0.157) 0.959 1.722 ( -0.043 -0.811 -0.102) 0.818 1.767 ( -2.566 3.182 3.244) 5.218 1.802 ( 3.003 1.513 -3.444) 4.813 1.853 ( -1.818 -2.516 -0.739) 3.191 1.875 ( 2.150 -3.477 -3.606) 5.451 1.912 ( -0.157 1.014 1.569) 1.875 1.944 ( 0.975 -2.357 2.862) 3.834 2.069 ( -1.172 0.906 -0.180) 1.492 2.087 ( -0.385 -0.892 -1.014) 1.404 2.206 ( -0.580 1.666 0.757) 1.919 2.225 ( -0.494 -0.110 0.998) 1.119 2.316 ( 0.447 2.335 -3.342) 4.101 2.331 ( 1.139 1.024 -3.406) 3.734 2.463 ( 0.584 2.046 0.718) 2.246 2.486 ( 0.601 1.656 0.471) 1.824 2.502 ( -0.818 -1.175 0.061) 1.433 2.515 ( 0.114 -0.492 -0.181) 0.536 2.683 ( -0.978 2.536 2.470) 3.672 2.720 ( 2.384 4.009 -1.102) 4.793 2.728 ( -1.420 -2.060 1.988) 3.196 2.792 ( 1.343 -3.366 -1.797) 4.045 3.031 ( -2.229 0.677 2.930) 3.743 3.055 ( -1.705 -1.923 1.982) 3.245 3.150 ( 1.714 0.769 -3.416) 3.898 3.173 ( 1.871 -1.533 -4.104) 4.764 3.494 ( -0.806 0.520 1.700) 1.952 3.506 ( -0.663 -0.706 1.316) 1.634 3.639 ( -0.582 1.340 -0.515) 1.549 3.659 ( 0.055 -0.792 -1.265) 1.493 3.691 ( 0.268 0.336 0.647) 0.776 3.703 ( -0.355 -0.814 0.554) 1.047 3.831 ( -0.309 0.248 1.142) 1.209 3.839 ( -0.289 -0.463 0.924) 1.073 ======================= Grid point 88 (51/64) ======================= q-point: (-0.40 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.318 ( 1.478 3.655 0.516) 3.976 0.402 ( 2.385 -4.613 -2.346) 5.698 0.519 ( 0.093 0.018 3.647) 3.648 0.545 ( 0.758 -2.493 1.684) 3.102 0.631 ( 0.761 0.302 1.505) 1.714 0.635 ( 0.774 -0.564 0.784) 1.238 0.709 ( 0.471 4.668 0.768) 4.754 0.742 ( -0.689 2.121 -1.711) 2.811 0.770 ( -1.139 -0.985 -0.921) 1.765 0.798 ( 0.905 -3.111 1.038) 3.402 0.857 ( -1.256 0.074 1.903) 2.281 0.867 ( -0.900 -0.771 2.148) 2.453 0.900 ( -0.121 0.478 0.016) 0.493 0.926 ( 0.899 -1.788 0.018) 2.001 0.981 ( -0.081 1.270 0.123) 1.279 1.000 ( 0.800 -0.519 -0.192) 0.972 1.060 ( 0.393 1.255 -0.422) 1.381 1.080 ( -0.559 -0.594 -1.137) 1.399 1.114 ( 0.098 0.648 2.028) 2.131 1.117 ( 0.535 0.530 -1.895) 2.039 1.141 ( -1.036 0.707 -1.808) 2.201 1.159 ( -0.642 0.284 -1.836) 1.966 1.169 ( -0.945 -0.067 -0.492) 1.067 1.196 ( -0.523 -0.734 0.146) 0.913 1.228 ( 0.197 -0.060 0.844) 0.869 1.256 ( -1.217 -1.867 -0.636) 2.317 1.329 ( -1.022 -0.044 0.498) 1.138 1.344 ( 0.588 -1.557 0.838) 1.864 1.444 ( -3.714 6.225 3.814) 8.191 1.498 ( -0.472 1.687 2.590) 3.127 1.509 ( -0.590 1.868 0.537) 2.032 1.539 ( -0.000 0.943 -0.228) 0.970 1.568 ( -2.834 1.839 1.460) 3.680 1.584 ( -2.417 -0.183 1.749) 2.989 1.590 ( 0.003 -0.554 1.217) 1.337 1.645 ( -0.458 -2.271 -0.420) 2.355 1.688 ( -2.321 0.193 -0.380) 2.360 1.695 ( -0.887 0.104 -0.050) 0.895 1.717 ( 0.286 -0.205 2.922) 2.943 1.725 ( -0.498 -0.651 0.397) 0.911 1.773 ( 1.029 0.895 0.465) 1.440 1.794 ( -0.549 -1.324 -0.042) 1.434 1.857 ( 4.548 2.472 -3.563) 6.283 1.903 ( 3.170 -1.829 -2.528) 4.448 1.954 ( 2.360 1.988 1.889) 3.618 1.997 ( 1.201 -1.708 1.304) 2.462 2.036 ( -1.080 0.214 -0.376) 1.163 2.058 ( -1.203 -1.501 -1.864) 2.679 2.212 ( 0.061 1.290 1.604) 2.059 2.228 ( -0.352 -0.199 1.385) 1.443 2.290 ( 0.310 2.710 -3.428) 4.380 2.315 ( 0.743 0.394 -3.415) 3.517 2.477 ( -0.386 2.262 0.556) 2.361 2.482 ( -0.294 1.345 0.803) 1.594 2.514 ( 0.071 -0.616 -0.086) 0.626 2.516 ( 1.023 -0.361 -0.010) 1.085 2.675 ( -1.759 1.915 1.421) 2.963 2.715 ( -1.533 -2.024 1.728) 3.071 2.764 ( 2.933 2.351 -0.891) 3.863 2.808 ( 1.824 -1.977 -2.003) 3.354 3.014 ( -2.488 0.644 3.413) 4.273 3.035 ( -2.217 -1.640 2.129) 3.484 3.156 ( 2.146 0.527 -3.231) 3.915 3.172 ( 2.094 -1.209 -4.116) 4.774 3.500 ( -0.514 0.318 1.920) 2.013 3.509 ( -0.428 -0.663 1.447) 1.648 3.626 ( -0.244 0.959 -0.374) 1.058 3.639 ( -0.465 -0.480 -1.226) 1.396 3.700 ( -0.055 0.110 0.729) 0.740 3.705 ( -0.151 -0.367 0.508) 0.645 3.833 ( -0.623 0.145 1.103) 1.275 3.839 ( -0.538 -0.434 0.866) 1.108 ======================= Grid point 89 (52/64) ======================= q-point: (-0.20 0.43 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.377 ( 3.644 2.963 -0.045) 4.697 0.440 ( 2.582 -3.650 -0.944) 4.569 0.537 ( -0.863 0.264 2.029) 2.221 0.561 ( -0.226 -2.197 0.904) 2.386 0.651 ( 0.795 0.859 -0.877) 1.463 0.655 ( -0.125 -0.304 -1.432) 1.469 0.709 ( -0.551 2.806 0.831) 2.978 0.737 ( 1.841 3.030 -0.649) 3.604 0.768 ( 2.411 -1.431 -0.909) 2.947 0.807 ( 0.200 -2.360 0.420) 2.405 0.876 ( 0.174 0.205 2.488) 2.503 0.887 ( 1.339 -0.656 2.033) 2.521 0.918 ( -1.078 0.125 2.205) 2.457 0.927 ( -0.810 -0.083 0.957) 1.257 0.987 ( 2.064 -0.252 -0.376) 2.113 0.993 ( -0.782 -0.338 -1.344) 1.591 1.039 ( -2.471 -0.345 -0.817) 2.625 1.042 ( -1.687 -0.484 -1.720) 2.458 1.078 ( -2.738 0.857 -2.134) 3.575 1.087 ( -2.322 -0.632 -1.718) 2.957 1.132 ( -0.625 0.797 3.013) 3.179 1.141 ( -0.444 0.151 1.540) 1.610 1.183 ( 1.676 0.435 1.070) 2.035 1.197 ( 0.659 -0.795 0.642) 1.216 1.254 ( 1.502 -0.283 0.729) 1.693 1.263 ( 1.792 -0.750 1.409) 2.400 1.319 ( -1.451 1.618 1.327) 2.546 1.356 ( -0.804 -1.151 0.337) 1.444 1.420 ( -2.663 6.250 4.665) 8.242 1.493 ( -1.177 1.346 -0.221) 1.802 1.510 ( -0.527 1.181 1.121) 1.712 1.530 ( -1.385 1.355 1.789) 2.637 1.535 ( -1.072 -1.450 -1.101) 2.113 1.561 ( -0.744 2.027 -0.145) 2.164 1.591 ( -0.735 -0.114 1.748) 1.900 1.626 ( -1.688 -5.256 0.715) 5.567 1.669 ( 0.258 -0.540 -0.361) 0.699 1.670 ( 0.258 -0.322 -1.108) 1.182 1.704 ( -1.718 1.633 1.015) 2.579 1.730 ( -0.619 -0.080 0.856) 1.059 1.784 ( -0.036 0.472 -0.479) 0.674 1.797 ( 0.068 -0.952 -0.305) 1.002 1.909 ( 2.265 2.244 -0.788) 3.285 1.939 ( 1.521 -0.654 0.048) 1.656 1.980 ( 0.154 1.304 -2.103) 2.479 1.994 ( 0.547 -0.010 -1.833) 1.913 2.032 ( 0.741 -0.249 -0.528) 0.943 2.053 ( 0.351 -1.847 1.181) 2.220 2.229 ( -0.124 0.938 1.435) 1.719 2.234 ( -0.301 0.566 1.044) 1.225 2.279 ( 1.428 2.524 -2.062) 3.559 2.305 ( 1.199 0.222 -2.614) 2.885 2.476 ( 0.145 2.096 0.463) 2.152 2.482 ( -0.645 0.967 0.394) 1.227 2.506 ( -0.381 0.022 -0.827) 0.911 2.525 ( -0.201 -1.233 -0.027) 1.250 2.659 ( -0.575 2.667 0.610) 2.795 2.709 ( -0.735 -2.240 1.724) 2.920 2.789 ( 0.820 1.228 -2.548) 2.945 2.813 ( 0.937 -1.068 -2.077) 2.516 3.009 ( -1.685 0.361 4.303) 4.635 3.023 ( -1.391 -1.077 2.998) 3.477 3.166 ( 1.934 0.044 -3.139) 3.687 3.174 ( 2.015 -0.716 -3.954) 4.495 3.505 ( -0.556 0.282 1.433) 1.563 3.516 ( -0.287 -0.833 1.422) 1.673 3.624 ( 0.111 0.575 0.144) 0.603 3.631 ( 0.086 -0.053 -0.015) 0.102 3.701 ( -0.431 0.266 0.589) 0.777 3.706 ( 0.004 -0.148 0.171) 0.226 3.830 ( -0.779 0.004 1.114) 1.359 3.835 ( -0.716 -0.492 0.844) 1.211 ======================= Grid point 105 (53/64) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.470 ( 10.176 0.000 -5.059) 11.364 0.470 ( -10.176 0.000 5.059) 11.364 0.596 ( 2.149 0.000 -7.914) 8.200 0.596 ( -2.149 0.000 7.914) 8.200 0.678 ( -1.762 0.000 -2.671) 3.200 0.678 ( 1.762 0.000 2.671) 3.200 0.735 ( 1.249 0.000 -0.853) 1.512 0.735 ( -1.249 0.000 0.853) 1.512 0.834 ( -0.695 0.000 -1.130) 1.327 0.834 ( 0.695 0.000 1.130) 1.327 0.884 ( 3.724 0.000 -1.618) 4.061 0.884 ( -3.724 0.000 1.618) 4.061 0.923 ( -1.196 0.000 0.235) 1.219 0.923 ( 1.196 0.000 -0.235) 1.219 1.008 ( 0.733 0.000 -0.879) 1.144 1.008 ( -0.733 0.000 0.879) 1.144 1.081 ( 0.800 0.000 -1.480) 1.683 1.081 ( -0.800 0.000 1.480) 1.683 1.087 ( -1.180 0.000 -0.181) 1.194 1.087 ( 1.180 0.000 0.181) 1.194 1.174 ( -2.820 0.000 -5.345) 6.043 1.174 ( 2.820 0.000 5.345) 6.043 1.245 ( 0.596 0.000 -1.040) 1.199 1.245 ( -0.596 0.000 1.040) 1.199 1.266 ( 1.379 0.000 -1.577) 2.095 1.266 ( -1.379 0.000 1.577) 2.095 1.330 ( -0.765 0.000 -9.486) 9.517 1.330 ( 0.765 0.000 9.486) 9.517 1.410 ( -1.447 0.000 -3.028) 3.357 1.410 ( 1.447 0.000 3.028) 3.357 1.427 ( 0.789 0.000 -2.269) 2.402 1.427 ( -0.789 0.000 2.269) 2.402 1.520 ( 0.212 0.000 -0.608) 0.644 1.520 ( -0.212 0.000 0.608) 0.644 1.534 ( -0.183 0.000 -1.345) 1.358 1.534 ( 0.183 0.000 1.345) 1.358 1.591 ( -2.060 0.000 -1.062) 2.318 1.591 ( 2.060 0.000 1.062) 2.318 1.648 ( -0.460 0.000 -1.027) 1.125 1.648 ( 0.460 0.000 1.027) 1.125 1.827 ( -3.686 0.000 -0.180) 3.691 1.827 ( 3.686 0.000 0.180) 3.691 1.960 ( -7.001 0.000 0.752) 7.042 1.960 ( 7.001 0.000 -0.752) 7.042 1.990 ( -1.687 0.000 0.542) 1.772 1.990 ( 1.687 0.000 -0.542) 1.772 2.027 ( -0.073 0.000 -3.574) 3.575 2.027 ( 0.073 0.000 3.574) 3.575 2.113 ( -0.008 0.000 -0.611) 0.611 2.113 ( 0.008 0.000 0.611) 0.611 2.185 ( 1.723 0.000 -1.661) 2.393 2.185 ( -1.723 0.000 1.661) 2.393 2.370 ( 0.478 0.000 -0.644) 0.802 2.370 ( -0.478 0.000 0.644) 0.802 2.485 ( -0.574 0.000 -3.085) 3.138 2.485 ( 0.574 0.000 3.085) 3.138 2.598 ( -1.308 0.000 -1.818) 2.240 2.598 ( 1.308 0.000 1.818) 2.240 2.837 ( 1.103 0.000 -2.030) 2.310 2.837 ( -1.103 0.000 2.030) 2.310 3.108 ( 2.215 0.000 -4.748) 5.239 3.108 ( -2.215 0.000 4.748) 5.239 3.166 ( -0.532 0.000 -1.383) 1.482 3.166 ( 0.532 0.000 1.383) 1.482 3.595 ( 2.701 0.000 -3.637) 4.530 3.595 ( -2.701 0.000 3.637) 4.530 3.607 ( -2.725 0.000 0.353) 2.747 3.607 ( 2.725 0.000 -0.353) 2.747 3.668 ( -1.652 0.000 0.434) 1.708 3.668 ( 1.652 0.000 -0.434) 1.708 3.868 ( -0.387 0.000 -0.446) 0.590 3.868 ( 0.387 0.000 0.446) 0.590 ======================= Grid point 107 (54/64) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.333 ( -8.338 0.000 5.891) 10.209 0.567 ( 3.944 0.000 -4.396) 5.906 0.573 ( 2.876 0.000 -7.293) 7.840 0.629 ( -1.450 0.000 7.066) 7.214 0.652 ( -0.435 0.000 1.036) 1.123 0.695 ( -2.378 0.000 -0.967) 2.567 0.735 ( 0.311 0.000 -1.143) 1.184 0.764 ( 2.168 0.000 4.353) 4.863 0.810 ( -3.819 0.000 0.873) 3.917 0.817 ( 0.132 0.000 -2.375) 2.379 0.868 ( -1.603 0.000 2.611) 3.064 0.901 ( -0.441 0.000 -1.681) 1.738 0.903 ( 1.402 0.000 -1.029) 1.739 0.949 ( 2.688 0.000 -1.070) 2.893 0.976 ( -3.038 0.000 0.730) 3.124 1.003 ( 0.403 0.000 -1.896) 1.939 1.058 ( -2.337 0.000 0.832) 2.481 1.059 ( -1.315 0.000 -8.850) 8.947 1.088 ( 0.032 0.000 0.654) 0.654 1.091 ( 1.025 0.000 -0.806) 1.304 1.102 ( 0.327 0.000 0.185) 0.376 1.219 ( 0.359 0.000 -3.160) 3.180 1.234 ( 1.080 0.000 0.295) 1.119 1.239 ( -0.468 0.000 -1.071) 1.169 1.263 ( 0.085 0.000 -0.019) 0.087 1.269 ( 0.525 0.000 -1.905) 1.976 1.287 ( 2.033 0.000 -1.040) 2.284 1.368 ( -1.896 0.000 3.890) 4.328 1.379 ( -0.795 0.000 -1.825) 1.990 1.413 ( -0.298 0.000 -1.564) 1.592 1.427 ( -0.183 0.000 0.108) 0.212 1.495 ( -1.090 0.000 -2.948) 3.143 1.513 ( 1.594 0.000 0.030) 1.594 1.524 ( 2.439 0.000 0.958) 2.620 1.531 ( 0.508 0.000 -0.679) 0.848 1.556 ( 0.300 0.000 -0.487) 0.572 1.586 ( 0.385 0.000 1.986) 2.023 1.626 ( -0.515 0.000 3.227) 3.268 1.654 ( 2.461 0.000 2.393) 3.433 1.660 ( 0.477 0.000 1.408) 1.486 1.757 ( -6.321 0.000 3.517) 7.234 1.842 ( -2.838 0.000 -1.482) 3.202 1.879 ( 0.805 0.000 0.665) 1.044 1.962 ( -1.778 0.000 1.336) 2.224 2.002 ( 0.208 0.000 -1.269) 1.286 2.020 ( 2.195 0.000 -1.063) 2.439 2.026 ( 1.522 0.000 -4.141) 4.412 2.071 ( 1.260 0.000 3.017) 3.270 2.108 ( -0.596 0.000 1.186) 1.327 2.113 ( -0.774 0.000 0.935) 1.213 2.176 ( -0.470 0.000 1.416) 1.492 2.201 ( 1.667 0.000 -1.964) 2.576 2.376 ( -1.109 0.000 3.510) 3.681 2.386 ( 0.289 0.000 2.458) 2.475 2.451 ( 0.978 0.000 -4.492) 4.597 2.516 ( 0.506 0.000 1.480) 1.564 2.571 ( -0.751 0.000 -0.065) 0.754 2.630 ( -0.888 0.000 2.265) 2.433 2.846 ( 0.024 0.000 1.917) 1.918 2.859 ( 2.653 0.000 -0.585) 2.716 3.110 ( 2.508 0.000 -4.493) 5.146 3.110 ( -2.337 0.000 4.919) 5.446 3.129 ( -0.789 0.000 -3.849) 3.929 3.172 ( -0.521 0.000 -0.208) 0.561 3.544 ( -3.164 0.000 1.389) 3.455 3.580 ( -1.037 0.000 -1.923) 2.185 3.589 ( -1.285 0.000 2.457) 2.772 3.636 ( 2.300 0.000 -2.679) 3.531 3.681 ( 1.471 0.000 0.363) 1.515 3.706 ( 1.613 0.000 0.434) 1.670 3.858 ( -0.361 0.000 -0.045) 0.364 3.875 ( -0.074 0.000 0.272) 0.282 ======================= Grid point 108 (55/64) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.341 ( 1.618 0.000 10.349) 10.475 0.509 ( -4.163 0.000 -9.406) 10.286 0.573 ( 3.627 0.000 -5.962) 6.978 0.600 ( -4.479 0.000 3.750) 5.842 0.677 ( 1.456 0.000 2.340) 2.756 0.706 ( 1.273 0.000 4.437) 4.615 0.741 ( 0.722 0.000 0.182) 0.745 0.742 ( -3.562 0.000 -0.179) 3.566 0.779 ( -1.756 0.000 0.003) 1.756 0.782 ( -0.719 0.000 -4.111) 4.174 0.873 ( -1.549 0.000 3.370) 3.709 0.876 ( 1.075 0.000 -3.828) 3.976 0.949 ( 3.394 0.000 -0.249) 3.403 0.962 ( -0.837 0.000 3.003) 3.117 0.972 ( -0.078 0.000 -0.448) 0.455 1.006 ( -0.880 0.000 -0.732) 1.145 1.019 ( 0.569 0.000 -0.346) 0.666 1.025 ( 4.419 0.000 -4.250) 6.131 1.070 ( -1.748 0.000 -0.656) 1.867 1.085 ( -1.888 0.000 0.516) 1.957 1.122 ( 1.933 0.000 0.261) 1.951 1.180 ( -2.706 0.000 -2.409) 3.623 1.228 ( 0.879 0.000 1.510) 1.747 1.256 ( 0.093 0.000 -2.044) 2.046 1.267 ( 1.210 0.000 0.052) 1.211 1.277 ( 0.746 0.000 -0.298) 0.803 1.327 ( 2.476 0.000 -0.694) 2.572 1.351 ( -1.024 0.000 -0.539) 1.157 1.360 ( 1.656 0.000 -2.078) 2.657 1.391 ( -2.375 0.000 2.105) 3.174 1.431 ( 1.237 0.000 -0.499) 1.333 1.459 ( 0.704 0.000 -2.491) 2.588 1.474 ( -3.070 0.000 -0.390) 3.095 1.505 ( -4.793 0.000 0.477) 4.817 1.542 ( 1.222 0.000 -0.227) 1.243 1.561 ( -0.624 0.000 1.011) 1.189 1.604 ( -0.443 0.000 1.529) 1.592 1.615 ( -1.746 0.000 -0.788) 1.915 1.697 ( 1.446 0.000 1.768) 2.283 1.715 ( 0.290 0.000 1.898) 1.920 1.763 ( 4.748 0.000 1.730) 5.053 1.855 ( -3.207 0.000 -0.926) 3.338 1.855 ( 1.550 0.000 4.572) 4.828 1.932 ( -1.688 0.000 -3.162) 3.584 2.006 ( 0.428 0.000 -0.969) 1.059 2.006 ( 0.549 0.000 -1.001) 1.141 2.057 ( 2.792 0.000 -1.338) 3.096 2.087 ( -1.475 0.000 1.341) 1.993 2.106 ( -0.438 0.000 0.429) 0.613 2.108 ( -0.772 0.000 1.200) 1.427 2.192 ( 0.269 0.000 1.798) 1.817 2.206 ( 0.711 0.000 -1.951) 2.076 2.388 ( -1.380 0.000 4.258) 4.477 2.400 ( 0.719 0.000 -2.298) 2.407 2.471 ( 3.191 0.000 1.026) 3.352 2.526 ( -0.902 0.000 0.456) 1.011 2.565 ( -0.319 0.000 0.760) 0.824 2.593 ( -2.624 0.000 -1.515) 3.030 2.870 ( 0.751 0.000 1.714) 1.872 2.891 ( 0.154 0.000 -0.198) 0.251 3.091 ( 1.342 0.000 -3.522) 3.769 3.105 ( -3.003 0.000 4.409) 5.335 3.122 ( 3.003 0.000 -4.206) 5.168 3.147 ( -1.835 0.000 0.240) 1.850 3.530 ( -0.650 0.000 2.398) 2.484 3.548 ( -0.538 0.000 -1.716) 1.798 3.603 ( -0.045 0.000 3.411) 3.411 3.635 ( 0.806 0.000 -4.290) 4.365 3.707 ( 1.066 0.000 0.479) 1.169 3.722 ( -0.124 0.000 0.118) 0.171 3.859 ( 0.272 0.000 0.401) 0.485 3.870 ( -0.496 0.000 -0.169) 0.524 ======================= Grid point 111 (56/64) ======================= q-point: ( 0.00 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( 6.788 1.128 -5.324) 8.700 0.485 ( -6.788 1.128 5.324) 8.700 0.573 ( 1.342 -1.725 -3.973) 4.534 0.573 ( -1.342 -1.725 3.973) 4.534 0.643 ( 0.656 -2.797 -1.671) 3.324 0.643 ( -0.656 -2.797 1.671) 3.324 0.752 ( 1.288 1.115 -2.699) 3.192 0.752 ( -1.288 1.115 2.699) 3.192 0.826 ( -1.528 -2.127 -1.517) 3.026 0.826 ( 1.528 -2.127 1.517) 3.026 0.884 ( 1.705 0.318 -2.306) 2.885 0.884 ( -1.705 0.318 2.306) 2.885 0.912 ( -0.876 0.958 -0.491) 1.388 0.912 ( 0.876 0.958 0.491) 1.388 1.018 ( -0.447 -0.726 -1.527) 1.748 1.018 ( 0.447 -0.726 1.527) 1.748 1.052 ( 0.016 -1.765 -1.639) 2.409 1.052 ( -0.016 -1.765 1.639) 2.409 1.072 ( 1.056 -1.055 -2.339) 2.774 1.072 ( -1.056 -1.055 2.339) 2.774 1.174 ( -0.143 0.044 -2.480) 2.484 1.174 ( 0.143 0.044 2.480) 2.484 1.262 ( 0.804 1.393 -1.847) 2.450 1.262 ( -0.804 1.393 1.847) 2.450 1.279 ( 0.739 0.513 -3.201) 3.325 1.279 ( -0.739 0.513 3.201) 3.325 1.339 ( -2.349 0.087 -2.950) 3.772 1.339 ( 2.349 0.087 2.950) 3.772 1.392 ( -1.600 -0.398 -1.536) 2.253 1.392 ( 1.600 -0.398 1.536) 2.253 1.442 ( 1.355 1.239 -2.831) 3.375 1.442 ( -1.355 1.239 2.831) 3.375 1.505 ( -0.677 0.129 -0.429) 0.812 1.505 ( 0.677 0.129 0.429) 0.812 1.574 ( 0.404 2.341 -3.143) 3.940 1.574 ( -0.404 2.341 3.143) 3.940 1.619 ( -1.550 1.880 -2.450) 3.455 1.619 ( 1.550 1.880 2.450) 3.455 1.669 ( 0.294 2.153 -2.078) 3.007 1.669 ( -0.294 2.153 2.078) 3.007 1.811 ( -2.530 -1.562 -0.050) 2.974 1.811 ( 2.530 -1.562 0.050) 2.974 1.965 ( 2.304 -0.335 -1.222) 2.629 1.965 ( -2.304 -0.335 1.222) 2.629 1.978 ( 0.434 -0.514 -0.480) 0.826 1.978 ( -0.434 -0.514 0.480) 0.826 2.044 ( -0.185 1.201 -1.998) 2.338 2.044 ( 0.185 1.201 1.998) 2.338 2.120 ( -0.020 1.438 -0.625) 1.568 2.120 ( 0.020 1.438 0.625) 1.568 2.210 ( 1.129 2.219 -1.072) 2.710 2.210 ( -1.129 2.219 1.072) 2.710 2.396 ( 0.415 2.350 -1.149) 2.649 2.396 ( -0.415 2.350 1.149) 2.649 2.502 ( -1.202 1.544 -3.184) 3.738 2.502 ( 1.202 1.544 3.184) 3.738 2.591 ( -1.115 -0.394 -2.331) 2.613 2.591 ( 1.115 -0.394 2.331) 2.613 2.830 ( 0.902 -0.694 -2.093) 2.382 2.830 ( -0.902 -0.694 2.093) 2.382 3.106 ( 1.934 -0.255 -4.314) 4.735 3.106 ( -1.934 -0.255 4.314) 4.735 3.155 ( 0.027 -1.053 -2.190) 2.430 3.155 ( -0.027 -1.053 2.190) 2.430 3.567 ( 0.526 -1.721 -2.148) 2.802 3.567 ( -0.526 -1.721 2.148) 2.802 3.624 ( -0.568 0.745 -0.394) 1.017 3.624 ( 0.568 0.745 0.394) 1.017 3.675 ( 0.748 0.704 -0.528) 1.155 3.675 ( -0.748 0.704 0.528) 1.155 3.864 ( -0.358 -0.476 -0.278) 0.657 3.864 ( 0.358 -0.476 0.278) 0.657 ======================= Grid point 113 (57/64) ======================= q-point: ( 0.20 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.393 ( -6.223 5.437 5.482) 9.916 0.517 ( 3.481 -3.818 -6.935) 8.648 0.572 ( -0.787 -1.364 -0.230) 1.591 0.611 ( 1.198 -2.359 4.738) 5.426 0.648 ( 0.993 -1.426 -1.065) 2.038 0.652 ( 0.192 -2.527 -2.354) 3.459 0.703 ( -3.899 0.724 1.249) 4.157 0.765 ( -2.921 -3.284 0.446) 4.418 0.776 ( 2.294 -0.992 -1.503) 2.916 0.848 ( -3.252 1.639 1.756) 4.043 0.880 ( 1.767 -0.014 1.500) 2.318 0.890 ( -0.321 -0.435 0.083) 0.547 0.919 ( 1.512 1.815 0.034) 2.363 0.947 ( 2.645 -0.000 -0.962) 2.814 0.981 ( -2.362 0.040 -1.018) 2.572 0.997 ( -1.430 -0.396 -2.446) 2.861 1.034 ( 0.247 -1.122 -0.202) 1.167 1.040 ( -2.417 -1.090 0.256) 2.664 1.082 ( 0.075 -0.673 -0.481) 0.831 1.089 ( 0.609 -0.829 0.716) 1.253 1.133 ( 0.390 2.013 -4.235) 4.705 1.188 ( -0.122 -2.085 0.745) 2.217 1.223 ( 0.587 0.017 -1.981) 2.066 1.248 ( -0.874 -0.224 -2.886) 3.024 1.261 ( 0.721 1.821 -0.502) 2.022 1.294 ( -0.639 1.246 -0.737) 1.583 1.314 ( 1.694 0.224 -1.403) 2.211 1.366 ( 1.211 -0.227 -3.137) 3.370 1.374 ( -0.482 0.557 0.891) 1.156 1.431 ( 0.021 0.532 -0.106) 0.543 1.449 ( -0.959 2.200 2.430) 3.416 1.471 ( 0.601 -0.837 -2.013) 2.261 1.503 ( 0.800 0.642 0.944) 1.394 1.538 ( 1.698 0.038 1.359) 2.176 1.559 ( 0.706 2.872 -1.679) 3.402 1.579 ( 0.053 1.336 -0.063) 1.339 1.595 ( -0.156 1.850 1.193) 2.207 1.650 ( 0.294 0.753 -0.435) 0.918 1.665 ( 1.119 2.036 1.668) 2.860 1.701 ( 0.598 2.650 3.629) 4.533 1.766 ( -4.994 0.999 5.159) 7.249 1.831 ( -1.493 -1.100 -1.361) 2.300 1.879 ( -0.994 -0.079 0.221) 1.021 1.934 ( -1.225 -2.124 -0.563) 2.516 2.000 ( 0.418 -0.749 -1.619) 1.832 2.023 ( 1.832 -0.211 -1.744) 2.538 2.038 ( 0.618 0.894 -1.216) 1.631 2.075 ( 0.850 0.193 2.077) 2.252 2.115 ( 0.025 1.276 -0.068) 1.278 2.128 ( -0.116 2.273 1.101) 2.528 2.202 ( -0.586 2.302 1.018) 2.584 2.222 ( 1.055 1.880 -1.142) 2.440 2.402 ( -0.402 2.265 2.113) 3.124 2.405 ( -0.827 1.920 3.113) 3.750 2.460 ( 0.836 0.897 -4.010) 4.193 2.535 ( -0.147 1.703 0.654) 1.830 2.568 ( 0.250 -0.182 -0.161) 0.348 2.633 ( -0.166 0.578 3.225) 3.280 2.827 ( 0.175 -1.473 0.899) 1.735 2.854 ( 1.655 -0.904 -0.115) 1.889 3.104 ( 0.959 -0.452 -1.624) 1.940 3.109 ( -1.253 -0.461 1.809) 2.249 3.124 ( -0.015 -0.362 -3.558) 3.576 3.161 ( -0.575 -1.022 0.186) 1.187 3.533 ( -2.031 -0.860 0.640) 2.296 3.564 ( -1.135 -1.203 0.612) 1.764 3.605 ( -1.145 1.135 0.024) 1.612 3.636 ( 1.706 0.026 -2.384) 2.931 3.681 ( 1.047 0.108 0.906) 1.389 3.707 ( 1.450 0.153 -0.164) 1.467 3.855 ( -0.314 -0.265 0.118) 0.428 3.870 ( 0.003 -0.532 0.165) 0.557 ======================= Grid point 114 (58/64) ======================= q-point: ( 0.40 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.404 ( 0.779 5.205 8.432) 9.940 0.511 ( 1.197 -3.847 -6.618) 7.748 0.544 ( -2.363 -1.023 0.707) 2.670 0.558 ( -2.736 -0.695 -4.931) 5.681 0.666 ( 0.807 -3.199 -0.269) 3.310 0.672 ( -1.045 -1.378 1.841) 2.526 0.685 ( 1.431 -2.107 4.444) 5.122 0.729 ( -0.496 -2.919 -1.602) 3.367 0.788 ( 0.163 -0.252 -1.600) 1.628 0.804 ( -2.565 2.410 0.238) 3.527 0.882 ( 0.867 0.799 -1.192) 1.677 0.902 ( -1.917 2.165 0.713) 2.979 0.938 ( 1.021 -1.819 1.272) 2.444 0.957 ( 1.216 0.386 -0.099) 1.280 0.963 ( -0.501 -1.187 -1.636) 2.082 0.986 ( -0.225 -1.852 -0.094) 1.868 1.005 ( 0.407 0.208 1.217) 1.300 1.042 ( -0.516 0.535 -0.730) 1.042 1.078 ( 1.517 1.053 -1.131) 2.166 1.101 ( 1.693 -1.401 0.408) 2.235 1.111 ( -1.369 1.536 -0.598) 2.143 1.163 ( -2.410 -1.140 -2.237) 3.480 1.230 ( 1.634 -1.428 -0.064) 2.171 1.252 ( 1.305 -0.050 -0.263) 1.332 1.272 ( 0.431 1.888 0.016) 1.937 1.274 ( -1.120 -0.563 0.201) 1.269 1.333 ( 2.814 0.982 -2.159) 3.680 1.361 ( 0.549 1.242 -2.270) 2.645 1.384 ( 0.741 1.678 1.104) 2.141 1.414 ( -1.331 0.276 -0.337) 1.400 1.433 ( -1.290 0.596 -0.281) 1.449 1.443 ( -1.539 -0.595 -0.717) 1.799 1.496 ( 1.115 2.751 -1.282) 3.233 1.543 ( -2.898 2.296 1.135) 3.867 1.559 ( 0.344 2.975 -1.441) 3.324 1.569 ( -1.180 1.543 1.454) 2.426 1.624 ( 1.158 1.403 0.944) 2.049 1.649 ( -1.747 2.048 0.246) 2.703 1.711 ( 1.390 1.390 1.534) 2.493 1.728 ( -0.504 1.308 1.633) 2.152 1.757 ( 3.560 -0.626 2.003) 4.133 1.832 ( -1.971 -1.354 0.463) 2.436 1.873 ( 0.433 0.846 2.859) 3.013 1.917 ( -0.203 -1.599 -1.785) 2.405 1.985 ( -0.456 -1.819 -0.650) 1.985 1.994 ( -0.270 -0.515 -3.656) 3.702 2.075 ( 2.147 0.193 0.918) 2.343 2.096 ( 0.600 -0.161 0.297) 0.689 2.114 ( -0.403 1.613 0.014) 1.662 2.122 ( -1.548 2.753 0.735) 3.243 2.210 ( 0.401 1.713 0.962) 2.005 2.224 ( 0.114 1.544 -1.038) 1.864 2.410 ( -0.829 2.050 2.247) 3.153 2.413 ( 0.150 1.442 -0.242) 1.470 2.474 ( 2.108 0.495 0.430) 2.208 2.517 ( -1.403 -0.794 -0.876) 1.834 2.588 ( 1.219 2.488 0.867) 2.903 2.625 ( -2.013 2.618 0.206) 3.309 2.849 ( 0.608 -1.993 1.809) 2.760 2.870 ( 0.042 -2.042 -0.773) 2.183 3.090 ( 1.403 -0.135 -3.192) 3.490 3.104 ( -2.886 -0.135 4.226) 5.119 3.118 ( 2.728 -0.463 -3.923) 4.801 3.140 ( -1.665 -0.683 0.350) 1.833 3.526 ( -0.222 -0.339 1.902) 1.945 3.544 ( -0.647 -0.414 -1.107) 1.347 3.604 ( -0.111 0.248 2.515) 2.529 3.631 ( 0.532 -0.287 -3.658) 3.708 3.706 ( 0.848 -0.096 0.621) 1.055 3.719 ( 0.005 -0.270 -0.203) 0.338 3.857 ( 0.213 -0.190 0.393) 0.486 3.866 ( -0.367 -0.382 -0.164) 0.554 ======================= Grid point 117 (59/64) ======================= q-point: ( 0.00 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.483 ( -0.731 -1.242 -4.435) 4.663 0.483 ( 0.731 -1.242 4.435) 4.663 0.554 ( 1.195 -1.538 -3.468) 3.978 0.554 ( -1.195 -1.538 3.468) 3.978 0.604 ( 4.837 0.270 -3.544) 6.002 0.604 ( -4.837 0.270 3.544) 6.002 0.763 ( -0.103 -0.679 -3.506) 3.573 0.763 ( 0.103 -0.679 3.506) 3.573 0.788 ( -3.075 0.075 -1.301) 3.340 0.788 ( 3.075 0.075 1.301) 3.340 0.888 ( 0.755 -0.306 -2.002) 2.161 0.888 ( -0.755 -0.306 2.002) 2.161 0.944 ( 0.671 1.553 -1.392) 2.191 0.944 ( -0.671 1.553 1.392) 2.191 0.995 ( 0.135 -0.890 -1.293) 1.575 0.995 ( -0.135 -0.890 1.293) 1.575 1.019 ( -1.201 -1.983 -0.780) 2.446 1.019 ( 1.201 -1.983 0.780) 2.446 1.056 ( 0.689 -0.496 -2.347) 2.496 1.056 ( -0.689 -0.496 2.347) 2.496 1.187 ( -0.819 1.331 -1.698) 2.307 1.187 ( 0.819 1.331 1.698) 2.307 1.262 ( -0.802 -0.918 -1.465) 1.906 1.262 ( 0.802 -0.918 1.465) 1.906 1.292 ( 2.096 0.422 -1.445) 2.581 1.292 ( -2.096 0.422 1.445) 2.581 1.320 ( -1.378 -1.505 -1.280) 2.409 1.320 ( 1.378 -1.505 1.280) 2.409 1.416 ( 0.151 2.492 -1.269) 2.800 1.416 ( -0.151 2.492 1.269) 2.800 1.476 ( 0.698 1.747 -5.925) 6.216 1.476 ( -0.698 1.747 5.925) 6.216 1.526 ( -0.072 2.094 -1.818) 2.774 1.526 ( 0.072 2.094 1.818) 2.774 1.603 ( 0.615 0.461 -2.317) 2.441 1.603 ( -0.615 0.461 2.317) 2.441 1.654 ( 0.893 1.730 -1.818) 2.664 1.654 ( -0.893 1.730 1.818) 2.664 1.712 ( -0.960 1.337 -3.321) 3.707 1.712 ( 0.960 1.337 3.321) 3.707 1.775 ( 2.354 -1.491 -1.253) 3.055 1.775 ( -2.354 -1.491 1.253) 3.055 1.934 ( -1.521 -1.906 -2.149) 3.250 1.934 ( 1.521 -1.906 2.149) 3.250 1.993 ( -4.425 1.115 1.075) 4.688 1.993 ( 4.425 1.115 -1.075) 4.688 2.050 ( -0.471 -0.326 -1.204) 1.333 2.050 ( 0.471 -0.326 1.204) 1.333 2.178 ( -0.239 3.768 -0.749) 3.849 2.178 ( 0.239 3.768 0.749) 3.849 2.256 ( -0.204 2.246 -0.002) 2.255 2.256 ( 0.204 2.246 0.002) 2.255 2.442 ( 0.823 1.998 -1.330) 2.537 2.442 ( -0.823 1.998 1.330) 2.537 2.521 ( -2.112 -0.161 -1.965) 2.889 2.521 ( 2.112 -0.161 1.965) 2.889 2.612 ( -1.550 3.146 -2.091) 4.083 2.612 ( 1.550 3.146 2.091) 4.083 2.809 ( 0.757 -1.568 -2.200) 2.806 2.809 ( -0.757 -1.568 2.200) 2.806 3.098 ( 1.373 -0.479 -3.326) 3.630 3.098 ( -1.373 -0.479 3.326) 3.630 3.131 ( 1.012 -1.210 -3.200) 3.568 3.131 ( -1.012 -1.210 3.200) 3.568 3.539 ( 0.204 -1.089 -1.377) 1.767 3.539 ( -0.204 -1.089 1.377) 1.767 3.634 ( 0.024 0.326 -0.415) 0.529 3.634 ( -0.024 0.326 0.415) 0.529 3.691 ( 1.136 0.872 -0.864) 1.672 3.691 ( -1.136 0.872 0.864) 1.672 3.851 ( -0.024 -0.744 -0.155) 0.760 3.851 ( 0.024 -0.744 0.155) 0.760 ======================= Grid point 119 (60/64) ======================= q-point: ( 0.20 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.436 ( 0.100 -2.478 -4.647) 5.267 0.493 ( -6.281 -1.976 3.155) 7.301 0.542 ( 2.026 0.610 1.881) 2.831 0.548 ( -0.292 0.360 2.171) 2.220 0.599 ( -0.024 -2.331 2.745) 3.601 0.668 ( 3.187 0.347 -3.101) 4.461 0.706 ( -3.990 -0.563 -1.045) 4.162 0.711 ( -1.516 -0.489 -2.565) 3.019 0.767 ( -0.860 -0.051 0.277) 0.905 0.842 ( 1.474 -1.077 0.785) 1.987 0.884 ( -0.962 0.040 2.935) 3.089 0.890 ( 0.074 0.343 -0.080) 0.359 0.944 ( 0.194 -0.293 -2.111) 2.140 0.957 ( 0.009 1.131 0.585) 1.273 0.970 ( -0.846 -0.191 -0.152) 0.881 0.997 ( -0.152 0.357 0.482) 0.619 1.021 ( -1.416 -0.632 -0.250) 1.570 1.030 ( 1.224 -0.377 1.308) 1.830 1.066 ( 1.439 -0.509 -1.199) 1.941 1.074 ( 0.658 -0.927 1.576) 1.943 1.153 ( -0.019 0.839 -3.267) 3.373 1.188 ( -1.445 1.173 -1.327) 2.286 1.215 ( -0.836 -1.078 -2.208) 2.595 1.234 ( -0.647 -0.807 -0.743) 1.273 1.269 ( -1.099 -0.793 -0.328) 1.394 1.296 ( -0.162 -0.694 0.334) 0.787 1.331 ( 1.690 0.887 0.092) 1.911 1.361 ( 1.911 -1.041 -2.301) 3.167 1.420 ( 1.336 4.184 -2.850) 5.236 1.435 ( 0.851 2.407 -1.036) 2.755 1.476 ( 1.671 1.465 -0.245) 2.236 1.499 ( -1.841 1.193 0.414) 2.232 1.515 ( 1.342 -0.456 1.870) 2.346 1.559 ( 1.303 2.956 1.898) 3.747 1.596 ( 1.472 0.531 -0.378) 1.610 1.626 ( -0.537 3.165 0.136) 3.213 1.636 ( -0.454 2.496 -0.783) 2.656 1.660 ( 1.143 -1.046 0.918) 1.801 1.691 ( 0.404 1.647 0.060) 1.697 1.742 ( -1.721 1.173 2.609) 3.338 1.778 ( 0.437 -1.741 2.928) 3.434 1.805 ( 1.425 -0.388 0.651) 1.614 1.875 ( -4.524 0.154 0.283) 4.535 1.911 ( -1.679 0.039 -1.546) 2.282 1.977 ( -0.102 -1.568 0.803) 1.764 2.001 ( -0.339 -1.945 -0.447) 2.024 2.045 ( 0.957 0.302 -2.458) 2.655 2.079 ( 0.833 0.064 1.004) 1.306 2.167 ( -0.109 3.479 -0.018) 3.481 2.194 ( 0.344 3.847 0.424) 3.886 2.249 ( -0.098 2.284 -0.476) 2.335 2.259 ( 0.085 1.670 -0.521) 1.752 2.442 ( -1.001 1.880 2.147) 3.024 2.452 ( -0.087 2.247 1.378) 2.637 2.481 ( 0.971 1.094 -2.643) 3.021 2.542 ( -1.238 -0.932 -0.898) 1.792 2.600 ( 1.569 3.384 0.519) 3.766 2.664 ( 0.607 2.596 3.855) 4.688 2.797 ( -0.273 -1.693 0.127) 1.720 2.822 ( 0.494 -2.231 -0.217) 2.296 3.093 ( 1.092 -0.606 -2.807) 3.072 3.096 ( -0.688 -0.605 0.606) 1.098 3.117 ( -0.182 -0.435 -0.990) 1.097 3.136 ( -0.781 -1.458 0.956) 1.910 3.519 ( -0.936 -0.409 0.137) 1.031 3.541 ( -0.633 -1.077 0.631) 1.400 3.625 ( -0.656 0.872 -0.475) 1.190 3.637 ( 0.839 0.107 -1.662) 1.864 3.687 ( 0.195 0.506 1.216) 1.331 3.710 ( 0.894 0.103 -0.559) 1.059 3.848 ( -0.133 -0.473 0.293) 0.572 3.856 ( 0.189 -0.782 -0.040) 0.806 ======================= Grid point 120 (61/64) ======================= q-point: ( 0.40 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.409 ( 1.695 -4.341 -4.648) 6.581 0.424 ( -4.289 -4.015 3.888) 7.046 0.572 ( 0.329 4.671 1.509) 4.919 0.585 ( -0.017 -2.182 3.486) 4.113 0.609 ( -0.394 -0.590 -0.766) 1.044 0.638 ( -0.352 0.734 -2.645) 2.768 0.670 ( 0.042 -0.943 0.539) 1.087 0.686 ( -0.886 -0.259 -0.464) 1.033 0.780 ( 2.240 -0.704 -0.503) 2.401 0.830 ( -3.031 0.239 0.401) 3.066 0.890 ( 0.578 -0.725 0.243) 0.959 0.903 ( 1.205 -1.229 -1.001) 1.991 0.936 ( -1.465 0.471 -1.054) 1.865 0.944 ( 0.089 0.478 0.027) 0.487 0.951 ( -1.430 -0.661 1.026) 1.880 0.968 ( -0.432 -0.055 -0.446) 0.623 1.027 ( 0.740 1.756 1.046) 2.174 1.056 ( -1.101 0.737 -0.923) 1.614 1.088 ( 2.085 0.182 1.422) 2.530 1.097 ( 1.781 0.886 1.204) 2.325 1.130 ( -1.074 0.569 -1.804) 2.176 1.150 ( -1.289 -0.031 -1.340) 1.859 1.196 ( 1.419 -1.754 -1.876) 2.934 1.230 ( -1.643 -1.964 0.195) 2.568 1.263 ( 0.508 -1.213 1.901) 2.311 1.286 ( 0.011 -0.853 -1.317) 1.569 1.362 ( 1.060 -1.549 -0.862) 2.065 1.369 ( 0.676 0.609 0.060) 0.912 1.424 ( 2.447 4.103 -4.747) 6.735 1.433 ( -1.164 3.657 0.813) 3.923 1.463 ( -0.467 3.122 -0.036) 3.157 1.474 ( -1.171 2.210 0.269) 2.515 1.561 ( 1.603 2.004 0.267) 2.580 1.577 ( 0.150 2.026 -0.225) 2.044 1.610 ( -0.820 2.309 1.258) 2.754 1.627 ( -0.505 2.980 -1.628) 3.434 1.646 ( 2.317 0.489 0.869) 2.523 1.679 ( -1.133 1.560 1.170) 2.255 1.728 ( 2.391 -0.973 1.139) 2.822 1.748 ( -0.046 0.530 2.610) 2.664 1.761 ( -1.357 1.812 0.418) 2.302 1.806 ( -3.085 -1.120 0.136) 3.285 1.856 ( 2.934 -3.028 -1.256) 4.399 1.898 ( -1.484 -0.252 1.003) 1.809 1.949 ( -0.506 -1.278 1.892) 2.339 1.994 ( -0.548 0.240 -4.146) 4.189 2.055 ( 1.401 -1.490 1.356) 2.454 2.085 ( -0.564 -0.964 -0.410) 1.190 2.173 ( 0.474 3.591 0.520) 3.659 2.191 ( -0.797 3.830 -0.235) 3.919 2.246 ( 0.345 1.542 -0.394) 1.628 2.253 ( -0.311 1.292 -0.345) 1.373 2.446 ( 0.886 1.966 -0.209) 2.166 2.461 ( -1.082 2.542 1.956) 3.385 2.493 ( 0.966 1.239 -0.610) 1.686 2.506 ( -1.233 -0.138 -0.403) 1.305 2.644 ( 2.560 2.941 0.177) 3.903 2.681 ( -1.581 2.958 1.544) 3.692 2.803 ( -0.079 -2.411 1.774) 2.995 2.819 ( -0.015 -3.058 -1.451) 3.385 3.086 ( 1.586 -0.199 -2.865) 3.281 3.099 ( -2.084 -0.395 3.594) 4.173 3.106 ( 1.627 -0.729 -3.171) 3.638 3.122 ( -1.470 -1.153 0.825) 2.042 3.519 ( 0.183 -0.250 1.064) 1.108 3.533 ( -0.454 -0.659 -0.281) 0.849 3.614 ( -0.321 0.749 0.904) 1.217 3.629 ( 0.130 0.057 -2.307) 2.312 3.705 ( 0.468 -0.043 0.768) 0.900 3.714 ( 0.061 -0.229 -0.437) 0.497 3.851 ( 0.155 -0.373 0.311) 0.510 3.856 ( -0.098 -0.577 -0.157) 0.606 ======================= Grid point 123 (62/64) ======================= q-point: ( 0.00 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.466 ( -0.386 -0.267 -2.795) 2.834 0.466 ( 0.386 -0.267 2.795) 2.834 0.510 ( -0.467 -1.852 -2.355) 3.032 0.510 ( 0.467 -1.852 2.355) 3.032 0.625 ( 1.864 0.639 -1.976) 2.791 0.625 ( -1.864 0.639 1.976) 2.791 0.760 ( -1.066 0.527 -1.360) 1.807 0.760 ( 1.066 0.527 1.360) 1.807 0.818 ( -2.744 2.267 -1.175) 3.749 0.818 ( 2.744 2.267 1.175) 3.749 0.872 ( -2.467 -1.209 0.145) 2.751 0.872 ( 2.467 -1.209 -0.145) 2.751 0.940 ( -0.996 -2.038 0.032) 2.269 0.940 ( 0.996 -2.038 -0.032) 2.269 0.996 ( 0.283 0.510 -0.499) 0.768 0.996 ( -0.283 0.510 0.499) 0.768 0.997 ( -1.416 0.654 -0.094) 1.562 0.997 ( 1.416 0.654 0.094) 1.562 1.044 ( 0.318 -0.973 -1.709) 1.992 1.044 ( -0.318 -0.973 1.709) 1.992 1.213 ( -0.242 0.862 -1.427) 1.685 1.213 ( 0.242 0.862 1.427) 1.685 1.255 ( -0.720 0.590 -1.174) 1.498 1.255 ( 0.720 0.590 1.174) 1.498 1.279 ( -0.443 -1.439 -2.233) 2.693 1.279 ( 0.443 -1.439 2.233) 2.693 1.301 ( 0.246 -0.426 -0.792) 0.932 1.301 ( -0.246 -0.426 0.792) 0.932 1.460 ( -0.132 1.375 -0.156) 1.390 1.460 ( 0.132 1.375 0.156) 1.390 1.504 ( 0.866 1.177 -2.433) 2.838 1.504 ( -0.866 1.177 2.433) 2.838 1.577 ( 1.055 2.111 -2.144) 3.188 1.577 ( -1.055 2.111 2.144) 3.188 1.602 ( -1.238 0.409 -1.773) 2.201 1.602 ( 1.238 0.409 1.773) 2.201 1.658 ( 0.618 -2.135 -1.985) 2.980 1.658 ( -0.618 -2.135 1.985) 2.980 1.708 ( -0.227 -0.012 -1.335) 1.354 1.708 ( 0.227 -0.012 1.335) 1.354 1.780 ( -0.543 0.929 -0.827) 1.357 1.780 ( 0.543 0.929 0.827) 1.357 1.901 ( -0.749 -1.182 -1.321) 1.924 1.901 ( 0.749 -1.182 1.321) 1.924 2.011 ( -1.171 0.563 0.318) 1.337 2.011 ( 1.171 0.563 -0.318) 1.337 2.043 ( -0.767 -0.218 -0.366) 0.878 2.043 ( 0.767 -0.218 0.366) 0.878 2.238 ( 0.329 1.874 -0.294) 1.926 2.238 ( -0.329 1.874 0.294) 1.926 2.287 ( 0.389 0.782 -0.450) 0.982 2.287 ( -0.389 0.782 0.450) 0.982 2.470 ( 0.560 0.911 -0.738) 1.299 2.470 ( -0.560 0.911 0.738) 1.299 2.509 ( -0.614 -0.682 -0.718) 1.165 2.509 ( 0.614 -0.682 0.718) 1.165 2.689 ( -0.436 4.002 -2.079) 4.530 2.689 ( 0.436 4.002 2.079) 4.530 2.767 ( 0.388 -2.707 -2.134) 3.469 2.767 ( -0.388 -2.707 2.134) 3.469 3.091 ( 0.799 -0.138 -1.884) 2.051 3.091 ( -0.799 -0.138 1.884) 2.051 3.112 ( 0.945 -0.650 -2.165) 2.450 3.112 ( -0.945 -0.650 2.165) 2.450 3.526 ( 0.052 -0.303 -0.483) 0.572 3.526 ( -0.052 -0.303 0.483) 0.572 3.638 ( 0.011 0.094 -0.189) 0.212 3.638 ( -0.011 0.094 0.189) 0.212 3.705 ( 0.509 0.419 -0.427) 0.785 3.705 ( -0.509 0.419 0.427) 0.785 3.839 ( 0.150 -0.404 -0.143) 0.454 3.839 ( -0.150 -0.404 0.143) 0.454 ======================= Grid point 125 (63/64) ======================= q-point: ( 0.20 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.410 ( -2.340 -0.048 -2.721) 3.589 0.433 ( -4.345 -2.441 0.135) 4.985 0.514 ( -0.059 -0.004 3.138) 3.139 0.542 ( -0.094 -2.593 3.268) 4.173 0.631 ( 1.239 1.921 0.697) 2.390 0.653 ( 1.601 -1.023 -1.377) 2.346 0.712 ( -3.076 2.546 0.373) 4.010 0.754 ( -1.003 0.325 -1.301) 1.674 0.760 ( -1.472 1.706 -0.821) 2.398 0.817 ( -0.119 -2.167 -0.208) 2.181 0.882 ( -0.181 0.776 0.667) 1.040 0.903 ( 0.581 0.247 0.198) 0.662 0.944 ( -0.190 -0.059 -0.258) 0.325 0.960 ( 0.994 -0.978 1.583) 2.110 0.962 ( -1.411 0.219 0.374) 1.476 0.985 ( -1.967 -1.638 -1.488) 2.961 1.024 ( 2.419 0.618 0.502) 2.546 1.030 ( 2.356 0.501 1.715) 2.957 1.049 ( 1.130 -0.199 0.491) 1.248 1.065 ( 1.463 -0.759 0.095) 1.651 1.176 ( -0.617 1.361 -3.166) 3.501 1.197 ( -0.636 -0.608 -1.924) 2.116 1.211 ( -2.049 0.839 -2.350) 3.229 1.227 ( -1.275 -0.219 -1.900) 2.299 1.253 ( -1.619 -0.038 0.189) 1.631 1.275 ( -1.123 -1.466 0.053) 1.847 1.330 ( 1.347 -0.164 0.442) 1.427 1.340 ( 1.740 -0.975 0.901) 2.189 1.481 ( 1.477 1.395 0.844) 2.200 1.497 ( 1.988 -0.478 1.094) 2.318 1.506 ( 1.567 3.392 0.089) 3.737 1.524 ( -0.901 2.350 0.085) 2.518 1.549 ( 1.088 4.161 -3.066) 5.282 1.566 ( 1.635 -1.140 0.554) 2.069 1.614 ( 0.934 -2.428 0.447) 2.640 1.638 ( 0.606 1.658 0.371) 1.803 1.652 ( 0.116 -0.699 -0.616) 0.939 1.678 ( 1.042 -0.541 -1.326) 1.772 1.707 ( 1.493 1.070 -0.047) 1.838 1.732 ( 1.481 -1.091 0.718) 1.974 1.758 ( -1.267 1.150 1.332) 2.168 1.791 ( -0.083 -1.660 -0.299) 1.688 1.897 ( -1.523 1.816 3.671) 4.369 1.926 ( -3.421 0.737 -0.244) 3.508 1.942 ( -0.494 -1.411 2.435) 2.858 1.963 ( -3.295 -1.783 -0.565) 3.789 2.057 ( 1.083 0.846 -2.117) 2.524 2.073 ( 1.009 -0.679 -0.628) 1.369 2.228 ( -0.725 2.402 1.100) 2.740 2.246 ( -0.079 0.935 0.807) 1.238 2.282 ( 0.009 0.787 -1.955) 2.108 2.282 ( 0.282 0.779 -1.441) 1.662 2.472 ( -0.364 1.123 1.244) 1.715 2.480 ( 0.386 0.491 0.591) 0.860 2.499 ( 0.761 0.911 -0.853) 1.462 2.520 ( -0.046 -1.194 0.376) 1.253 2.676 ( 0.786 4.136 -1.207) 4.379 2.719 ( 0.261 2.367 2.448) 3.415 2.755 ( 0.149 -2.509 -0.956) 2.690 2.776 ( -0.829 -2.335 1.721) 3.017 3.086 ( 1.283 -0.060 -3.258) 3.503 3.088 ( 0.410 -0.256 -1.443) 1.522 3.108 ( -1.036 -0.354 1.314) 1.710 3.112 ( -1.175 -0.848 1.806) 2.315 3.517 ( -0.459 0.172 0.098) 0.500 3.525 ( -0.408 -0.598 0.366) 0.812 3.637 ( 0.124 0.339 -0.784) 0.863 3.640 ( 0.344 0.023 -0.932) 0.993 3.699 ( -0.301 0.673 0.718) 1.029 3.709 ( 0.119 -0.273 -0.142) 0.330 3.840 ( 0.149 -0.187 0.192) 0.307 3.843 ( 0.311 -0.478 -0.072) 0.574 ======================= Grid point 126 (64/64) ======================= q-point: ( 0.40 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 2.00e-05 8.58e-05 8.58e-05 8.58e-05 8.58e-05 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.352 ( -0.504 -1.242 -2.848) 3.148 0.361 ( -3.558 -2.027 1.575) 4.387 0.542 ( 0.363 -0.722 2.002) 2.159 0.556 ( -0.521 -2.073 0.955) 2.341 0.642 ( -0.602 -0.244 0.126) 0.661 0.646 ( -0.973 -0.525 0.039) 1.107 0.702 ( 1.025 4.485 1.794) 4.938 0.733 ( -0.498 3.118 -1.478) 3.487 0.765 ( 2.447 -0.553 -0.550) 2.569 0.809 ( -1.645 -2.527 0.038) 3.016 0.879 ( -0.017 0.085 0.477) 0.485 0.887 ( -0.071 -0.398 -1.037) 1.113 0.926 ( -1.585 -0.701 -0.583) 1.829 0.929 ( -1.901 -1.261 -0.996) 2.489 0.970 ( 0.969 1.408 0.615) 1.816 0.980 ( -0.169 0.429 0.948) 1.054 1.058 ( 0.818 1.236 1.058) 1.821 1.073 ( 1.177 0.311 -0.137) 1.225 1.084 ( 0.931 0.085 0.224) 0.961 1.100 ( 1.248 -0.822 -0.027) 1.495 1.143 ( -0.397 0.702 0.021) 0.807 1.157 ( -1.218 0.005 -1.400) 1.856 1.183 ( 0.562 0.820 -1.156) 1.524 1.206 ( -0.614 -0.601 -0.728) 1.127 1.234 ( -0.145 -0.579 0.938) 1.112 1.256 ( -0.476 -1.866 -1.282) 2.313 1.338 ( 0.288 -0.430 -0.376) 0.640 1.352 ( -0.893 -1.459 0.114) 1.715 1.511 ( -0.223 2.359 1.582) 2.849 1.512 ( 0.630 3.656 -0.392) 3.730 1.520 ( 1.394 2.460 -1.454) 3.180 1.529 ( -0.300 1.907 0.253) 1.947 1.573 ( 2.433 2.047 0.396) 3.204 1.605 ( -0.385 -0.194 0.431) 0.609 1.631 ( 1.088 -0.631 -1.019) 1.619 1.642 ( 0.531 -1.471 -1.417) 2.110 1.667 ( 2.205 1.400 0.178) 2.618 1.687 ( 1.839 -0.444 -0.659) 2.004 1.728 ( -0.737 1.177 1.652) 2.158 1.747 ( -1.097 -0.681 1.364) 1.878 1.774 ( 1.520 0.195 -0.177) 1.542 1.796 ( 2.838 -2.159 -1.695) 3.948 1.819 ( -4.890 1.981 0.806) 5.337 1.866 ( -5.045 -2.523 0.723) 5.687 1.957 ( 1.370 1.500 3.419) 3.977 1.987 ( 0.925 -1.258 0.708) 1.714 2.040 ( -0.169 0.427 -1.438) 1.510 2.061 ( -0.894 -1.378 -1.740) 2.393 2.234 ( -0.192 2.331 1.922) 3.027 2.251 ( -0.189 1.719 -0.305) 1.756 2.260 ( -0.376 0.147 -0.337) 0.526 2.270 ( 0.291 0.226 -2.275) 2.305 2.481 ( 0.723 1.471 0.431) 1.695 2.497 ( 0.790 0.172 0.802) 1.139 2.501 ( -0.583 0.933 -0.485) 1.202 2.515 ( -0.686 0.130 0.242) 0.739 2.699 ( 2.622 2.798 -1.106) 3.991 2.731 ( -1.550 2.099 1.904) 3.231 2.755 ( 1.006 -2.870 -1.403) 3.349 2.767 ( -1.619 -1.859 1.799) 3.052 3.084 ( 1.805 0.050 -3.153) 3.634 3.089 ( 1.398 -0.471 -1.951) 2.446 3.096 ( -1.901 -0.174 2.192) 2.907 3.102 ( -1.655 -0.773 1.855) 2.603 3.517 ( 0.121 0.075 0.434) 0.457 3.522 ( -0.169 -0.408 0.114) 0.457 3.628 ( -0.235 0.498 -0.246) 0.603 3.631 ( -0.091 0.094 -1.082) 1.090 3.705 ( 0.152 0.132 0.509) 0.548 3.709 ( 0.006 -0.239 -0.088) 0.255 3.845 ( 0.148 -0.173 0.142) 0.268 3.847 ( 0.111 -0.332 -0.084) 0.360 =================== 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 3/15120 10.0 4.404 3.899 7.320 0.000 -1.865 0.000 3/15120 20.0 1.523 1.403 2.511 0.000 -0.580 0.000 3/15120 30.0 0.909 0.852 1.486 0.000 -0.332 0.000 3/15120 40.0 0.652 0.617 1.061 0.000 -0.235 0.000 3/15120 50.0 0.510 0.486 0.830 0.000 -0.183 0.000 3/15120 60.0 0.420 0.402 0.683 0.000 -0.150 0.000 3/15120 70.0 0.357 0.343 0.582 0.000 -0.128 0.000 3/15120 80.0 0.311 0.299 0.507 0.000 -0.112 0.000 3/15120 90.0 0.276 0.266 0.449 0.000 -0.099 0.000 3/15120 100.0 0.247 0.239 0.403 0.000 -0.089 0.000 3/15120 110.0 0.225 0.217 0.366 0.000 -0.081 0.000 3/15120 120.0 0.206 0.199 0.335 0.000 -0.074 0.000 3/15120 130.0 0.190 0.183 0.309 0.000 -0.068 0.000 3/15120 140.0 0.176 0.170 0.287 0.000 -0.063 0.000 3/15120 150.0 0.164 0.159 0.268 0.000 -0.059 0.000 3/15120 160.0 0.154 0.149 0.251 0.000 -0.055 0.000 3/15120 170.0 0.145 0.140 0.236 0.000 -0.052 0.000 3/15120 180.0 0.137 0.132 0.223 0.000 -0.049 0.000 3/15120 190.0 0.129 0.125 0.211 0.000 -0.047 0.000 3/15120 200.0 0.123 0.119 0.201 0.000 -0.044 0.000 3/15120 210.0 0.117 0.113 0.191 0.000 -0.042 0.000 3/15120 220.0 0.112 0.108 0.182 0.000 -0.040 0.000 3/15120 230.0 0.107 0.104 0.174 0.000 -0.039 0.000 3/15120 240.0 0.102 0.099 0.167 0.000 -0.037 0.000 3/15120 250.0 0.098 0.095 0.160 0.000 -0.035 0.000 3/15120 260.0 0.094 0.092 0.154 0.000 -0.034 0.000 3/15120 270.0 0.091 0.088 0.148 0.000 -0.033 0.000 3/15120 280.0 0.088 0.085 0.143 0.000 -0.032 0.000 3/15120 290.0 0.085 0.082 0.138 0.000 -0.031 0.000 3/15120 300.0 0.082 0.079 0.134 0.000 -0.030 0.000 3/15120 310.0 0.079 0.077 0.129 0.000 -0.029 0.000 3/15120 320.0 0.077 0.074 0.125 0.000 -0.028 0.000 3/15120 330.0 0.074 0.072 0.121 0.000 -0.027 0.000 3/15120 340.0 0.072 0.070 0.118 0.000 -0.026 0.000 3/15120 350.0 0.070 0.068 0.115 0.000 -0.025 0.000 3/15120 360.0 0.068 0.066 0.111 0.000 -0.025 0.000 3/15120 370.0 0.066 0.064 0.108 0.000 -0.024 0.000 3/15120 380.0 0.065 0.063 0.105 0.000 -0.023 0.000 3/15120 390.0 0.063 0.061 0.103 0.000 -0.023 0.000 3/15120 400.0 0.061 0.060 0.100 0.000 -0.022 0.000 3/15120 410.0 0.060 0.058 0.098 0.000 -0.022 0.000 3/15120 420.0 0.058 0.057 0.095 0.000 -0.021 0.000 3/15120 430.0 0.057 0.055 0.093 0.000 -0.021 0.000 3/15120 440.0 0.056 0.054 0.091 0.000 -0.020 0.000 3/15120 450.0 0.055 0.053 0.089 0.000 -0.020 0.000 3/15120 460.0 0.053 0.052 0.087 0.000 -0.019 0.000 3/15120 470.0 0.052 0.051 0.085 0.000 -0.019 0.000 3/15120 480.0 0.051 0.050 0.083 0.000 -0.018 0.000 3/15120 490.0 0.050 0.049 0.082 0.000 -0.018 0.000 3/15120 500.0 0.049 0.048 0.080 0.000 -0.018 0.000 3/15120 510.0 0.048 0.047 0.079 0.000 -0.017 0.000 3/15120 520.0 0.047 0.046 0.077 0.000 -0.017 0.000 3/15120 530.0 0.046 0.045 0.076 0.000 -0.017 0.000 3/15120 540.0 0.045 0.044 0.074 0.000 -0.016 0.000 3/15120 550.0 0.045 0.043 0.073 0.000 -0.016 0.000 3/15120 560.0 0.044 0.043 0.072 0.000 -0.016 0.000 3/15120 570.0 0.043 0.042 0.070 0.000 -0.016 0.000 3/15120 580.0 0.042 0.041 0.069 0.000 -0.015 0.000 3/15120 590.0 0.042 0.040 0.068 0.000 -0.015 0.000 3/15120 600.0 0.041 0.040 0.067 0.000 -0.015 0.000 3/15120 610.0 0.040 0.039 0.066 0.000 -0.015 0.000 3/15120 620.0 0.040 0.038 0.065 0.000 -0.014 0.000 3/15120 630.0 0.039 0.038 0.064 0.000 -0.014 0.000 3/15120 640.0 0.038 0.037 0.063 0.000 -0.014 0.000 3/15120 650.0 0.038 0.037 0.062 0.000 -0.014 0.000 3/15120 660.0 0.037 0.036 0.061 0.000 -0.013 0.000 3/15120 670.0 0.037 0.036 0.060 0.000 -0.013 0.000 3/15120 680.0 0.036 0.035 0.059 0.000 -0.013 0.000 3/15120 690.0 0.036 0.035 0.058 0.000 -0.013 0.000 3/15120 700.0 0.035 0.034 0.057 0.000 -0.013 0.000 3/15120 710.0 0.035 0.034 0.056 0.000 -0.012 0.000 3/15120 720.0 0.034 0.033 0.056 0.000 -0.012 0.000 3/15120 730.0 0.034 0.033 0.055 0.000 -0.012 0.000 3/15120 740.0 0.033 0.032 0.054 0.000 -0.012 0.000 3/15120 750.0 0.033 0.032 0.053 0.000 -0.012 0.000 3/15120 760.0 0.032 0.031 0.053 0.000 -0.012 0.000 3/15120 770.0 0.032 0.031 0.052 0.000 -0.012 0.000 3/15120 780.0 0.031 0.031 0.051 0.000 -0.011 0.000 3/15120 790.0 0.031 0.030 0.051 0.000 -0.011 0.000 3/15120 800.0 0.031 0.030 0.050 0.000 -0.011 0.000 3/15120 810.0 0.030 0.029 0.049 0.000 -0.011 0.000 3/15120 820.0 0.030 0.029 0.049 0.000 -0.011 0.000 3/15120 830.0 0.030 0.029 0.048 0.000 -0.011 0.000 3/15120 840.0 0.029 0.028 0.048 0.000 -0.011 0.000 3/15120 850.0 0.029 0.028 0.047 0.000 -0.010 0.000 3/15120 860.0 0.029 0.028 0.047 0.000 -0.010 0.000 3/15120 870.0 0.028 0.027 0.046 0.000 -0.010 0.000 3/15120 880.0 0.028 0.027 0.046 0.000 -0.010 0.000 3/15120 890.0 0.028 0.027 0.045 0.000 -0.010 0.000 3/15120 900.0 0.027 0.026 0.045 0.000 -0.010 0.000 3/15120 910.0 0.027 0.026 0.044 0.000 -0.010 0.000 3/15120 920.0 0.027 0.026 0.044 0.000 -0.010 0.000 3/15120 930.0 0.026 0.026 0.043 0.000 -0.010 0.000 3/15120 940.0 0.026 0.025 0.043 0.000 -0.009 0.000 3/15120 950.0 0.026 0.025 0.042 0.000 -0.009 0.000 3/15120 960.0 0.026 0.025 0.042 0.000 -0.009 0.000 3/15120 970.0 0.025 0.025 0.041 0.000 -0.009 0.000 3/15120 980.0 0.025 0.024 0.041 0.000 -0.009 0.000 3/15120 990.0 0.025 0.024 0.040 0.000 -0.009 0.000 3/15120 1000.0 0.025 0.024 0.040 0.000 -0.009 0.000 3/15120 Thermal conductivity related properties were written into "kappa-m576.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:24:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|