----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:06:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.284160110000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.851243129999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.708426539999998 Atomic positions (fractional): *1 P 0.77226468169922 0.75000000000000 0.52403129073873 30.974 2 P 0.22773531830078 0.25000000000000 0.47596870926127 30.974 3 P 0.72773531830078 0.25000000000000 0.02403129073873 30.974 4 P 0.27226468169922 0.75000000000000 0.97596870926127 30.974 *5 K 0.93850422379379 0.04423141419920 0.30599172692289 39.098 6 K 0.56149577620621 0.54423141419920 0.80599172692289 39.098 7 K 0.43850422379379 0.04423141419920 0.19400827307711 39.098 8 K 0.06149577620621 0.95576858580080 0.69400827307711 39.098 9 K 0.93850422379379 0.45576858580080 0.30599172692289 39.098 10 K 0.06149577620621 0.54423141419920 0.69400827307711 39.098 11 K 0.56149577620621 0.95576858580080 0.80599172692289 39.098 12 K 0.43850422379379 0.45576858580080 0.19400827307711 39.098 *13 K 0.35306779326086 0.75000000000000 0.41719600387505 39.098 14 K 0.85306779326086 0.75000000000000 0.08280399612495 39.098 15 K 0.14693220673914 0.25000000000000 0.91719600387505 39.098 16 K 0.64693220673914 0.25000000000000 0.58280399612495 39.098 *17 Se 0.81518347611946 0.75000000000000 0.74808805502315 78.960 18 Se 0.31518347611946 0.75000000000000 0.75191194497685 78.960 19 Se 0.68481652388054 0.25000000000000 0.24808805502315 78.960 20 Se 0.18481652388054 0.25000000000000 0.25191194497685 78.960 *21 Se 0.98162925007634 0.75000000000000 0.41077577491713 78.960 22 Se 0.48162925007634 0.75000000000000 0.08922422508287 78.960 23 Se 0.51837074992366 0.25000000000000 0.91077577491713 78.960 24 Se 0.01837074992365 0.25000000000000 0.58922422508287 78.960 *25 Se 0.35061709029410 0.08081854676214 0.52931733110389 78.960 26 Se 0.85061709029410 0.41918145323786 0.97068266889611 78.960 27 Se 0.14938290970590 0.91918145323786 0.02931733110389 78.960 28 Se 0.64938290970590 0.58081854676214 0.47068266889611 78.960 29 Se 0.64938290970590 0.91918145323786 0.47068266889611 78.960 30 Se 0.14938290970590 0.58081854676214 0.02931733110389 78.960 31 Se 0.85061709029410 0.08081854676214 0.97068266889611 78.960 32 Se 0.35061709029410 0.41918145323786 0.52931733110389 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.284160110000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.851243129999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.708426539999998 Atomic positions (fractional): *1 P 0.77226468169922 0.75000000000000 0.52403129073873 30.974 > 1 2 P 0.22773531830078 0.25000000000000 0.47596870926127 30.974 > 2 3 P 0.72773531830078 0.25000000000000 0.02403129073873 30.974 > 3 4 P 0.27226468169922 0.75000000000000 0.97596870926127 30.974 > 4 *5 K 0.93850422379379 0.04423141419920 0.30599172692289 39.098 > 5 6 K 0.56149577620621 0.54423141419920 0.80599172692289 39.098 > 6 7 K 0.43850422379379 0.04423141419920 0.19400827307711 39.098 > 7 8 K 0.06149577620621 0.95576858580080 0.69400827307711 39.098 > 8 9 K 0.93850422379379 0.45576858580080 0.30599172692289 39.098 > 9 10 K 0.06149577620621 0.54423141419920 0.69400827307711 39.098 > 10 11 K 0.56149577620621 0.95576858580080 0.80599172692289 39.098 > 11 12 K 0.43850422379379 0.45576858580080 0.19400827307711 39.098 > 12 *13 K 0.35306779326086 0.75000000000000 0.41719600387505 39.098 > 13 14 K 0.85306779326086 0.75000000000000 0.08280399612495 39.098 > 14 15 K 0.14693220673914 0.25000000000000 0.91719600387505 39.098 > 15 16 K 0.64693220673914 0.25000000000000 0.58280399612495 39.098 > 16 *17 Se 0.81518347611946 0.75000000000000 0.74808805502315 78.960 > 17 18 Se 0.31518347611946 0.75000000000000 0.75191194497685 78.960 > 18 19 Se 0.68481652388054 0.25000000000000 0.24808805502315 78.960 > 19 20 Se 0.18481652388054 0.25000000000000 0.25191194497685 78.960 > 20 *21 Se 0.98162925007634 0.75000000000000 0.41077577491713 78.960 > 21 22 Se 0.48162925007634 0.75000000000000 0.08922422508287 78.960 > 22 23 Se 0.51837074992366 0.25000000000000 0.91077577491713 78.960 > 23 24 Se 0.01837074992365 0.25000000000000 0.58922422508287 78.960 > 24 *25 Se 0.35061709029410 0.08081854676214 0.52931733110389 78.960 > 25 26 Se 0.85061709029410 0.41918145323786 0.97068266889611 78.960 > 26 27 Se 0.14938290970590 0.91918145323786 0.02931733110389 78.960 > 27 28 Se 0.64938290970590 0.58081854676214 0.47068266889611 78.960 > 28 29 Se 0.64938290970590 0.91918145323786 0.47068266889611 78.960 > 29 30 Se 0.14938290970590 0.58081854676214 0.02931733110389 78.960 > 30 31 Se 0.85061709029410 0.08081854676214 0.97068266889611 78.960 > 31 32 Se 0.35061709029410 0.41918145323786 0.52931733110389 78.960 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 18.568320220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.851243129999999 0.000000000000000 c 0.000000000000000 0.000000000000000 19.416853079999996 Atomic positions (fractional): *1 P 0.38613234084961 0.75000000000000 0.26201564536937 30.974 > 1 2 P 0.88613234084961 0.75000000000000 0.26201564536937 30.974 > 1 3 P 0.38613234084961 0.75000000000000 0.76201564536937 30.974 > 1 4 P 0.88613234084961 0.75000000000000 0.76201564536937 30.974 > 1 5 P 0.11386765915039 0.25000000000000 0.23798435463063 30.974 > 2 6 P 0.61386765915039 0.25000000000000 0.23798435463063 30.974 > 2 7 P 0.11386765915039 0.25000000000000 0.73798435463063 30.974 > 2 8 P 0.61386765915039 0.25000000000000 0.73798435463063 30.974 > 2 9 P 0.36386765915039 0.25000000000000 0.01201564536937 30.974 > 3 10 P 0.86386765915039 0.25000000000000 0.01201564536937 30.974 > 3 11 P 0.36386765915039 0.25000000000000 0.51201564536937 30.974 > 3 12 P 0.86386765915039 0.25000000000000 0.51201564536937 30.974 > 3 13 P 0.13613234084961 0.75000000000000 0.48798435463063 30.974 > 4 14 P 0.63613234084961 0.75000000000000 0.48798435463063 30.974 > 4 15 P 0.13613234084961 0.75000000000000 0.98798435463063 30.974 > 4 16 P 0.63613234084961 0.75000000000000 0.98798435463063 30.974 > 4 *17 K 0.46925211189690 0.04423141419920 0.15299586346144 39.098 > 5 18 K 0.96925211189690 0.04423141419920 0.15299586346144 39.098 > 5 19 K 0.46925211189690 0.04423141419920 0.65299586346144 39.098 > 5 20 K 0.96925211189690 0.04423141419920 0.65299586346144 39.098 > 5 21 K 0.28074788810310 0.54423141419920 0.40299586346144 39.098 > 6 22 K 0.78074788810310 0.54423141419920 0.40299586346144 39.098 > 6 23 K 0.28074788810310 0.54423141419920 0.90299586346144 39.098 > 6 24 K 0.78074788810310 0.54423141419920 0.90299586346144 39.098 > 6 25 K 0.21925211189690 0.04423141419920 0.09700413653856 39.098 > 7 26 K 0.71925211189690 0.04423141419920 0.09700413653856 39.098 > 7 27 K 0.21925211189690 0.04423141419920 0.59700413653856 39.098 > 7 28 K 0.71925211189690 0.04423141419920 0.59700413653856 39.098 > 7 29 K 0.03074788810310 0.95576858580080 0.34700413653856 39.098 > 8 30 K 0.53074788810310 0.95576858580080 0.34700413653856 39.098 > 8 31 K 0.03074788810310 0.95576858580080 0.84700413653856 39.098 > 8 32 K 0.53074788810310 0.95576858580080 0.84700413653856 39.098 > 8 33 K 0.46925211189690 0.45576858580080 0.15299586346144 39.098 > 9 34 K 0.96925211189690 0.45576858580080 0.15299586346144 39.098 > 9 35 K 0.46925211189690 0.45576858580080 0.65299586346144 39.098 > 9 36 K 0.96925211189690 0.45576858580080 0.65299586346144 39.098 > 9 37 K 0.03074788810310 0.54423141419920 0.34700413653856 39.098 > 10 38 K 0.53074788810310 0.54423141419920 0.34700413653856 39.098 > 10 39 K 0.03074788810310 0.54423141419920 0.84700413653856 39.098 > 10 40 K 0.53074788810310 0.54423141419920 0.84700413653856 39.098 > 10 41 K 0.28074788810310 0.95576858580080 0.40299586346144 39.098 > 11 42 K 0.78074788810310 0.95576858580080 0.40299586346144 39.098 > 11 43 K 0.28074788810310 0.95576858580080 0.90299586346144 39.098 > 11 44 K 0.78074788810310 0.95576858580080 0.90299586346144 39.098 > 11 45 K 0.21925211189690 0.45576858580080 0.09700413653856 39.098 > 12 46 K 0.71925211189690 0.45576858580080 0.09700413653856 39.098 > 12 47 K 0.21925211189690 0.45576858580080 0.59700413653856 39.098 > 12 48 K 0.71925211189690 0.45576858580080 0.59700413653856 39.098 > 12 *49 K 0.17653389663043 0.75000000000000 0.20859800193753 39.098 > 13 50 K 0.67653389663043 0.75000000000000 0.20859800193753 39.098 > 13 51 K 0.17653389663043 0.75000000000000 0.70859800193753 39.098 > 13 52 K 0.67653389663043 0.75000000000000 0.70859800193753 39.098 > 13 53 K 0.42653389663043 0.75000000000000 0.04140199806247 39.098 > 14 54 K 0.92653389663043 0.75000000000000 0.04140199806247 39.098 > 14 55 K 0.42653389663043 0.75000000000000 0.54140199806247 39.098 > 14 56 K 0.92653389663043 0.75000000000000 0.54140199806247 39.098 > 14 57 K 0.07346610336957 0.25000000000000 0.45859800193753 39.098 > 15 58 K 0.57346610336957 0.25000000000000 0.45859800193753 39.098 > 15 59 K 0.07346610336957 0.25000000000000 0.95859800193753 39.098 > 15 60 K 0.57346610336957 0.25000000000000 0.95859800193753 39.098 > 15 61 K 0.32346610336957 0.25000000000000 0.29140199806247 39.098 > 16 62 K 0.82346610336957 0.25000000000000 0.29140199806247 39.098 > 16 63 K 0.32346610336957 0.25000000000000 0.79140199806247 39.098 > 16 64 K 0.82346610336957 0.25000000000000 0.79140199806247 39.098 > 16 *65 Se 0.40759173805973 0.75000000000000 0.37404402751158 78.960 > 17 66 Se 0.90759173805973 0.75000000000000 0.37404402751158 78.960 > 17 67 Se 0.40759173805973 0.75000000000000 0.87404402751158 78.960 > 17 68 Se 0.90759173805973 0.75000000000000 0.87404402751158 78.960 > 17 69 Se 0.15759173805973 0.75000000000000 0.37595597248842 78.960 > 18 70 Se 0.65759173805973 0.75000000000000 0.37595597248842 78.960 > 18 71 Se 0.15759173805973 0.75000000000000 0.87595597248842 78.960 > 18 72 Se 0.65759173805973 0.75000000000000 0.87595597248842 78.960 > 18 73 Se 0.34240826194027 0.25000000000000 0.12404402751158 78.960 > 19 74 Se 0.84240826194027 0.25000000000000 0.12404402751158 78.960 > 19 75 Se 0.34240826194027 0.25000000000000 0.62404402751158 78.960 > 19 76 Se 0.84240826194027 0.25000000000000 0.62404402751158 78.960 > 19 77 Se 0.09240826194027 0.25000000000000 0.12595597248842 78.960 > 20 78 Se 0.59240826194027 0.25000000000000 0.12595597248842 78.960 > 20 79 Se 0.09240826194027 0.25000000000000 0.62595597248842 78.960 > 20 80 Se 0.59240826194027 0.25000000000000 0.62595597248842 78.960 > 20 *81 Se 0.49081462503817 0.75000000000000 0.20538788745857 78.960 > 21 82 Se 0.99081462503817 0.75000000000000 0.20538788745857 78.960 > 21 83 Se 0.49081462503817 0.75000000000000 0.70538788745857 78.960 > 21 84 Se 0.99081462503817 0.75000000000000 0.70538788745857 78.960 > 21 85 Se 0.24081462503817 0.75000000000000 0.04461211254143 78.960 > 22 86 Se 0.74081462503817 0.75000000000000 0.04461211254143 78.960 > 22 87 Se 0.24081462503817 0.75000000000000 0.54461211254143 78.960 > 22 88 Se 0.74081462503817 0.75000000000000 0.54461211254143 78.960 > 22 89 Se 0.25918537496183 0.25000000000000 0.45538788745857 78.960 > 23 90 Se 0.75918537496183 0.25000000000000 0.45538788745857 78.960 > 23 91 Se 0.25918537496183 0.25000000000000 0.95538788745857 78.960 > 23 92 Se 0.75918537496183 0.25000000000000 0.95538788745857 78.960 > 23 93 Se 0.00918537496183 0.25000000000000 0.29461211254143 78.960 > 24 94 Se 0.50918537496183 0.25000000000000 0.29461211254143 78.960 > 24 95 Se 0.00918537496183 0.25000000000000 0.79461211254143 78.960 > 24 96 Se 0.50918537496183 0.25000000000000 0.79461211254143 78.960 > 24 *97 Se 0.17530854514705 0.08081854676214 0.26465866555195 78.960 > 25 98 Se 0.67530854514705 0.08081854676214 0.26465866555195 78.960 > 25 99 Se 0.17530854514705 0.08081854676214 0.76465866555195 78.960 > 25 100 Se 0.67530854514705 0.08081854676214 0.76465866555195 78.960 > 25 101 Se 0.42530854514705 0.41918145323786 0.48534133444805 78.960 > 26 102 Se 0.92530854514705 0.41918145323786 0.48534133444805 78.960 > 26 103 Se 0.42530854514705 0.41918145323786 0.98534133444805 78.960 > 26 104 Se 0.92530854514705 0.41918145323786 0.98534133444805 78.960 > 26 105 Se 0.07469145485295 0.91918145323786 0.01465866555195 78.960 > 27 106 Se 0.57469145485295 0.91918145323786 0.01465866555195 78.960 > 27 107 Se 0.07469145485295 0.91918145323786 0.51465866555195 78.960 > 27 108 Se 0.57469145485295 0.91918145323786 0.51465866555195 78.960 > 27 109 Se 0.32469145485295 0.58081854676214 0.23534133444805 78.960 > 28 110 Se 0.82469145485295 0.58081854676214 0.23534133444805 78.960 > 28 111 Se 0.32469145485295 0.58081854676214 0.73534133444805 78.960 > 28 112 Se 0.82469145485295 0.58081854676214 0.73534133444805 78.960 > 28 113 Se 0.32469145485295 0.91918145323786 0.23534133444805 78.960 > 29 114 Se 0.82469145485295 0.91918145323786 0.23534133444805 78.960 > 29 115 Se 0.32469145485295 0.91918145323786 0.73534133444805 78.960 > 29 116 Se 0.82469145485295 0.91918145323786 0.73534133444805 78.960 > 29 117 Se 0.07469145485295 0.58081854676214 0.01465866555195 78.960 > 30 118 Se 0.57469145485295 0.58081854676214 0.01465866555195 78.960 > 30 119 Se 0.07469145485295 0.58081854676214 0.51465866555195 78.960 > 30 120 Se 0.57469145485295 0.58081854676214 0.51465866555195 78.960 > 30 121 Se 0.42530854514705 0.08081854676214 0.48534133444805 78.960 > 31 122 Se 0.92530854514705 0.08081854676214 0.48534133444805 78.960 > 31 123 Se 0.42530854514705 0.08081854676214 0.98534133444805 78.960 > 31 124 Se 0.92530854514705 0.08081854676214 0.98534133444805 78.960 > 31 125 Se 0.17530854514705 0.41918145323786 0.26465866555195 78.960 > 32 126 Se 0.67530854514705 0.41918145323786 0.26465866555195 78.960 > 32 127 Se 0.17530854514705 0.41918145323786 0.76465866555195 78.960 > 32 128 Se 0.67530854514705 0.41918145323786 0.76465866555195 78.960 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.7541533 0.0000000 0.0000000 0.0000000 4.8810664 0.0000000 0.0000000 0.0000000 4.2621385 -------------------------- Born effective charges -------------------------- 1 P 2.1109961 0.0000000 0.2915834 0.0000000 2.6683192 0.0000000 0.1861503 0.0000000 2.3773290 2 P 2.1109961 0.0000000 0.2915834 0.0000000 2.6683192 0.0000000 0.1861503 0.0000000 2.3773290 3 P 2.1109961 0.0000000 -0.2915834 0.0000000 2.6683192 0.0000000 -0.1861503 0.0000000 2.3773290 4 P 2.1109961 0.0000000 -0.2915834 0.0000000 2.6683192 0.0000000 -0.1861503 0.0000000 2.3773290 5 K 1.1057018 0.3576294 -0.0003049 0.0355070 1.2211891 -0.0531960 0.0942166 -0.1243339 1.0995691 6 K 1.1057018 -0.3576294 0.0003049 -0.0355070 1.2211891 -0.0531960 -0.0942166 -0.1243339 1.0995691 7 K 1.1057018 0.3576294 0.0003049 0.0355070 1.2211891 0.0531960 -0.0942166 0.1243339 1.0995691 8 K 1.1057018 0.3576294 -0.0003049 0.0355070 1.2211891 -0.0531960 0.0942166 -0.1243339 1.0995691 9 K 1.1057018 -0.3576294 -0.0003049 -0.0355070 1.2211891 0.0531960 0.0942166 0.1243339 1.0995691 10 K 1.1057018 -0.3576294 -0.0003049 -0.0355070 1.2211891 0.0531960 0.0942166 0.1243339 1.0995691 11 K 1.1057018 0.3576294 0.0003049 0.0355070 1.2211891 0.0531960 -0.0942166 0.1243339 1.0995691 12 K 1.1057018 -0.3576294 0.0003049 -0.0355070 1.2211891 -0.0531960 -0.0942166 -0.1243339 1.0995691 13 K 1.3937746 0.0000000 0.0568599 0.0000000 1.1958048 0.0000000 -0.0697400 0.0000000 1.4727126 14 K 1.3937746 0.0000000 -0.0568599 0.0000000 1.1958048 0.0000000 0.0697400 0.0000000 1.4727126 15 K 1.3937746 0.0000000 -0.0568599 0.0000000 1.1958048 0.0000000 0.0697400 0.0000000 1.4727126 16 K 1.3937746 0.0000000 0.0568599 0.0000000 1.1958048 0.0000000 -0.0697400 0.0000000 1.4727126 17 Se -0.9746060 0.0000000 -0.4018703 0.0000000 -1.0217609 0.0000000 -0.1959345 0.0000000 -2.4757862 18 Se -0.9746060 0.0000000 0.4018703 0.0000000 -1.0217609 0.0000000 0.1959345 0.0000000 -2.4757862 19 Se -0.9746060 0.0000000 0.4018703 0.0000000 -1.0217609 0.0000000 0.1959345 0.0000000 -2.4757862 20 Se -0.9746060 0.0000000 -0.4018703 0.0000000 -1.0217609 0.0000000 -0.1959345 0.0000000 -2.4757862 21 Se -2.5124544 0.0000000 0.5630114 0.0000000 -1.3423422 0.0000000 0.4306492 0.0000000 -1.2996481 22 Se -2.5124544 0.0000000 -0.5630114 0.0000000 -1.3423422 0.0000000 -0.4306492 0.0000000 -1.2996481 23 Se -2.5124544 0.0000000 -0.5630114 0.0000000 -1.3423422 0.0000000 -0.4306492 0.0000000 -1.2996481 24 Se -2.5124544 0.0000000 0.5630114 0.0000000 -1.3423422 0.0000000 0.4306492 0.0000000 -1.2996481 25 Se -1.1145570 0.1448762 -0.3778215 0.2893283 -1.9711996 0.2873706 -0.2518577 0.2347417 -1.1368727 26 Se -1.1145570 -0.1448762 0.3778215 -0.2893283 -1.9711996 0.2873706 0.2518577 0.2347417 -1.1368727 27 Se -1.1145570 0.1448762 0.3778215 0.2893283 -1.9711996 -0.2873706 0.2518577 -0.2347417 -1.1368727 28 Se -1.1145570 -0.1448762 -0.3778215 -0.2893283 -1.9711996 -0.2873706 -0.2518577 -0.2347417 -1.1368727 29 Se -1.1145570 0.1448762 -0.3778215 0.2893283 -1.9711996 0.2873706 -0.2518577 0.2347417 -1.1368727 30 Se -1.1145570 -0.1448762 0.3778215 -0.2893283 -1.9711996 0.2873706 0.2518577 0.2347417 -1.1368727 31 Se -1.1145570 0.1448762 0.3778215 0.2893283 -1.9711996 -0.2873706 0.2518577 -0.2347417 -1.1368727 32 Se -1.1145570 -0.1448762 -0.3778215 -0.2893283 -1.9711996 -0.2873706 -0.2518577 -0.2347417 -1.1368727 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2464 Number of blocks in projector: 2464 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: 640 Use submatrix version of eigh solver. (1) Block: 500 / 640 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 640 / 640 (1) 132 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 352 Use standard eigh solver. Tree of FC basis block matrices: - (2464, 2426), data: False |-- (352, 346), data: True |-- (352, 346), data: True |-- (352, 346), data: True |-- (384, 380), data: True |-- (384, 380), data: True |-- (640, 628), data: False |-- (640, 8), data: (640, 20) @ (20, 8) |-- (140, 132), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 240), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 0.920 Solver_block: 200 / 480 - Time: 0.718 Solver_block: 300 / 480 - Time: 0.759 Solver_block: 400 / 480 - Time: 0.744 Solver_block: 480 / 480 - Time: 0.637 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.938 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2464 Number of blocks in projector: 2464 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: 640 Use submatrix version of eigh solver. (1) Block: 500 / 640 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 640 / 640 (1) 132 eigenvectors found. (1) Complementary block size: 20 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 384 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 352 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 352 Use standard eigh solver. Tree of FC basis block matrices: - (2464, 2426), data: False |-- (352, 346), data: True |-- (352, 346), data: True |-- (352, 346), data: True |-- (384, 380), data: True |-- (384, 380), data: True |-- (640, 628), data: False |-- (640, 8), data: (640, 20) @ (20, 8) |-- (140, 132), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 240), 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 09:06:37]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:06:38]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.284160110000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.851243129999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.708426539999998 Atomic positions (fractional): 1 P 0.77226468169922 0.75000000000000 0.52403129073873 30.974 2 P 0.22773531830078 0.25000000000000 0.47596870926127 30.974 3 P 0.72773531830078 0.25000000000000 0.02403129073873 30.974 4 P 0.27226468169922 0.75000000000000 0.97596870926127 30.974 5 K 0.93850422379379 0.04423141419920 0.30599172692289 39.098 6 K 0.56149577620621 0.54423141419920 0.80599172692289 39.098 7 K 0.43850422379379 0.04423141419920 0.19400827307711 39.098 8 K 0.06149577620621 0.95576858580080 0.69400827307711 39.098 9 K 0.93850422379379 0.45576858580080 0.30599172692289 39.098 10 K 0.06149577620621 0.54423141419920 0.69400827307711 39.098 11 K 0.56149577620621 0.95576858580080 0.80599172692289 39.098 12 K 0.43850422379379 0.45576858580080 0.19400827307711 39.098 13 K 0.35306779326086 0.75000000000000 0.41719600387505 39.098 14 K 0.85306779326086 0.75000000000000 0.08280399612495 39.098 15 K 0.14693220673914 0.25000000000000 0.91719600387505 39.098 16 K 0.64693220673914 0.25000000000000 0.58280399612495 39.098 17 Se 0.81518347611946 0.75000000000000 0.74808805502315 78.960 18 Se 0.31518347611946 0.75000000000000 0.75191194497685 78.960 19 Se 0.68481652388054 0.25000000000000 0.24808805502315 78.960 20 Se 0.18481652388054 0.25000000000000 0.25191194497685 78.960 21 Se 0.98162925007634 0.75000000000000 0.41077577491713 78.960 22 Se 0.48162925007634 0.75000000000000 0.08922422508287 78.960 23 Se 0.51837074992366 0.25000000000000 0.91077577491713 78.960 24 Se 0.01837074992365 0.25000000000000 0.58922422508287 78.960 25 Se 0.35061709029410 0.08081854676214 0.52931733110389 78.960 26 Se 0.85061709029410 0.41918145323786 0.97068266889611 78.960 27 Se 0.14938290970590 0.91918145323786 0.02931733110389 78.960 28 Se 0.64938290970590 0.58081854676214 0.47068266889611 78.960 29 Se 0.64938290970590 0.91918145323786 0.47068266889611 78.960 30 Se 0.14938290970590 0.58081854676214 0.02931733110389 78.960 31 Se 0.85061709029410 0.08081854676214 0.97068266889611 78.960 32 Se 0.35061709029410 0.41918145323786 0.52931733110389 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.568320220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.851243129999999 0.000000000000000 c 0.000000000000000 0.000000000000000 19.416853079999996 Atomic positions (fractional): 1 P 0.38613234084961 0.75000000000000 0.26201564536937 30.974 > 1 2 P 0.88613234084961 0.75000000000000 0.26201564536937 30.974 > 1 3 P 0.38613234084961 0.75000000000000 0.76201564536937 30.974 > 1 4 P 0.88613234084961 0.75000000000000 0.76201564536937 30.974 > 1 5 P 0.11386765915039 0.25000000000000 0.23798435463063 30.974 > 5 6 P 0.61386765915039 0.25000000000000 0.23798435463063 30.974 > 5 7 P 0.11386765915039 0.25000000000000 0.73798435463063 30.974 > 5 8 P 0.61386765915039 0.25000000000000 0.73798435463063 30.974 > 5 9 P 0.36386765915039 0.25000000000000 0.01201564536937 30.974 > 9 10 P 0.86386765915039 0.25000000000000 0.01201564536937 30.974 > 9 11 P 0.36386765915039 0.25000000000000 0.51201564536937 30.974 > 9 12 P 0.86386765915039 0.25000000000000 0.51201564536937 30.974 > 9 13 P 0.13613234084961 0.75000000000000 0.48798435463063 30.974 > 13 14 P 0.63613234084961 0.75000000000000 0.48798435463063 30.974 > 13 15 P 0.13613234084961 0.75000000000000 0.98798435463063 30.974 > 13 16 P 0.63613234084961 0.75000000000000 0.98798435463063 30.974 > 13 17 K 0.46925211189690 0.04423141419920 0.15299586346144 39.098 > 17 18 K 0.96925211189690 0.04423141419920 0.15299586346144 39.098 > 17 19 K 0.46925211189690 0.04423141419920 0.65299586346144 39.098 > 17 20 K 0.96925211189690 0.04423141419920 0.65299586346144 39.098 > 17 21 K 0.28074788810310 0.54423141419920 0.40299586346144 39.098 > 21 22 K 0.78074788810310 0.54423141419920 0.40299586346144 39.098 > 21 23 K 0.28074788810310 0.54423141419920 0.90299586346144 39.098 > 21 24 K 0.78074788810310 0.54423141419920 0.90299586346144 39.098 > 21 25 K 0.21925211189690 0.04423141419920 0.09700413653856 39.098 > 25 26 K 0.71925211189690 0.04423141419920 0.09700413653856 39.098 > 25 27 K 0.21925211189690 0.04423141419920 0.59700413653856 39.098 > 25 28 K 0.71925211189690 0.04423141419920 0.59700413653856 39.098 > 25 29 K 0.03074788810310 0.95576858580080 0.34700413653856 39.098 > 29 30 K 0.53074788810310 0.95576858580080 0.34700413653856 39.098 > 29 31 K 0.03074788810310 0.95576858580080 0.84700413653856 39.098 > 29 32 K 0.53074788810310 0.95576858580080 0.84700413653856 39.098 > 29 33 K 0.46925211189690 0.45576858580080 0.15299586346144 39.098 > 33 34 K 0.96925211189690 0.45576858580080 0.15299586346144 39.098 > 33 35 K 0.46925211189690 0.45576858580080 0.65299586346144 39.098 > 33 36 K 0.96925211189690 0.45576858580080 0.65299586346144 39.098 > 33 37 K 0.03074788810310 0.54423141419920 0.34700413653856 39.098 > 37 38 K 0.53074788810310 0.54423141419920 0.34700413653856 39.098 > 37 39 K 0.03074788810310 0.54423141419920 0.84700413653856 39.098 > 37 40 K 0.53074788810310 0.54423141419920 0.84700413653856 39.098 > 37 41 K 0.28074788810310 0.95576858580080 0.40299586346144 39.098 > 41 42 K 0.78074788810310 0.95576858580080 0.40299586346144 39.098 > 41 43 K 0.28074788810310 0.95576858580080 0.90299586346144 39.098 > 41 44 K 0.78074788810310 0.95576858580080 0.90299586346144 39.098 > 41 45 K 0.21925211189690 0.45576858580080 0.09700413653856 39.098 > 45 46 K 0.71925211189690 0.45576858580080 0.09700413653856 39.098 > 45 47 K 0.21925211189690 0.45576858580080 0.59700413653856 39.098 > 45 48 K 0.71925211189690 0.45576858580080 0.59700413653856 39.098 > 45 49 K 0.17653389663043 0.75000000000000 0.20859800193753 39.098 > 49 50 K 0.67653389663043 0.75000000000000 0.20859800193753 39.098 > 49 51 K 0.17653389663043 0.75000000000000 0.70859800193753 39.098 > 49 52 K 0.67653389663043 0.75000000000000 0.70859800193753 39.098 > 49 53 K 0.42653389663043 0.75000000000000 0.04140199806247 39.098 > 53 54 K 0.92653389663043 0.75000000000000 0.04140199806247 39.098 > 53 55 K 0.42653389663043 0.75000000000000 0.54140199806247 39.098 > 53 56 K 0.92653389663043 0.75000000000000 0.54140199806247 39.098 > 53 57 K 0.07346610336957 0.25000000000000 0.45859800193753 39.098 > 57 58 K 0.57346610336957 0.25000000000000 0.45859800193753 39.098 > 57 59 K 0.07346610336957 0.25000000000000 0.95859800193753 39.098 > 57 60 K 0.57346610336957 0.25000000000000 0.95859800193753 39.098 > 57 61 K 0.32346610336957 0.25000000000000 0.29140199806247 39.098 > 61 62 K 0.82346610336957 0.25000000000000 0.29140199806247 39.098 > 61 63 K 0.32346610336957 0.25000000000000 0.79140199806247 39.098 > 61 64 K 0.82346610336957 0.25000000000000 0.79140199806247 39.098 > 61 65 Se 0.40759173805973 0.75000000000000 0.37404402751158 78.960 > 65 66 Se 0.90759173805973 0.75000000000000 0.37404402751158 78.960 > 65 67 Se 0.40759173805973 0.75000000000000 0.87404402751158 78.960 > 65 68 Se 0.90759173805973 0.75000000000000 0.87404402751158 78.960 > 65 69 Se 0.15759173805973 0.75000000000000 0.37595597248842 78.960 > 69 70 Se 0.65759173805973 0.75000000000000 0.37595597248842 78.960 > 69 71 Se 0.15759173805973 0.75000000000000 0.87595597248842 78.960 > 69 72 Se 0.65759173805973 0.75000000000000 0.87595597248842 78.960 > 69 73 Se 0.34240826194027 0.25000000000000 0.12404402751158 78.960 > 73 74 Se 0.84240826194027 0.25000000000000 0.12404402751158 78.960 > 73 75 Se 0.34240826194027 0.25000000000000 0.62404402751158 78.960 > 73 76 Se 0.84240826194027 0.25000000000000 0.62404402751158 78.960 > 73 77 Se 0.09240826194027 0.25000000000000 0.12595597248842 78.960 > 77 78 Se 0.59240826194027 0.25000000000000 0.12595597248842 78.960 > 77 79 Se 0.09240826194027 0.25000000000000 0.62595597248842 78.960 > 77 80 Se 0.59240826194027 0.25000000000000 0.62595597248842 78.960 > 77 81 Se 0.49081462503817 0.75000000000000 0.20538788745857 78.960 > 81 82 Se 0.99081462503817 0.75000000000000 0.20538788745857 78.960 > 81 83 Se 0.49081462503817 0.75000000000000 0.70538788745857 78.960 > 81 84 Se 0.99081462503817 0.75000000000000 0.70538788745857 78.960 > 81 85 Se 0.24081462503817 0.75000000000000 0.04461211254143 78.960 > 85 86 Se 0.74081462503817 0.75000000000000 0.04461211254143 78.960 > 85 87 Se 0.24081462503817 0.75000000000000 0.54461211254143 78.960 > 85 88 Se 0.74081462503817 0.75000000000000 0.54461211254143 78.960 > 85 89 Se 0.25918537496183 0.25000000000000 0.45538788745857 78.960 > 89 90 Se 0.75918537496183 0.25000000000000 0.45538788745857 78.960 > 89 91 Se 0.25918537496183 0.25000000000000 0.95538788745857 78.960 > 89 92 Se 0.75918537496183 0.25000000000000 0.95538788745857 78.960 > 89 93 Se 0.00918537496183 0.25000000000000 0.29461211254143 78.960 > 93 94 Se 0.50918537496183 0.25000000000000 0.29461211254143 78.960 > 93 95 Se 0.00918537496183 0.25000000000000 0.79461211254143 78.960 > 93 96 Se 0.50918537496183 0.25000000000000 0.79461211254143 78.960 > 93 97 Se 0.17530854514705 0.08081854676214 0.26465866555195 78.960 > 97 98 Se 0.67530854514705 0.08081854676214 0.26465866555195 78.960 > 97 99 Se 0.17530854514705 0.08081854676214 0.76465866555195 78.960 > 97 100 Se 0.67530854514705 0.08081854676214 0.76465866555195 78.960 > 97 101 Se 0.42530854514705 0.41918145323786 0.48534133444805 78.960 > 101 102 Se 0.92530854514705 0.41918145323786 0.48534133444805 78.960 > 101 103 Se 0.42530854514705 0.41918145323786 0.98534133444805 78.960 > 101 104 Se 0.92530854514705 0.41918145323786 0.98534133444805 78.960 > 101 105 Se 0.07469145485295 0.91918145323786 0.01465866555195 78.960 > 105 106 Se 0.57469145485295 0.91918145323786 0.01465866555195 78.960 > 105 107 Se 0.07469145485295 0.91918145323786 0.51465866555195 78.960 > 105 108 Se 0.57469145485295 0.91918145323786 0.51465866555195 78.960 > 105 109 Se 0.32469145485295 0.58081854676214 0.23534133444805 78.960 > 109 110 Se 0.82469145485295 0.58081854676214 0.23534133444805 78.960 > 109 111 Se 0.32469145485295 0.58081854676214 0.73534133444805 78.960 > 109 112 Se 0.82469145485295 0.58081854676214 0.73534133444805 78.960 > 109 113 Se 0.32469145485295 0.91918145323786 0.23534133444805 78.960 > 113 114 Se 0.82469145485295 0.91918145323786 0.23534133444805 78.960 > 113 115 Se 0.32469145485295 0.91918145323786 0.73534133444805 78.960 > 113 116 Se 0.82469145485295 0.91918145323786 0.73534133444805 78.960 > 113 117 Se 0.07469145485295 0.58081854676214 0.01465866555195 78.960 > 117 118 Se 0.57469145485295 0.58081854676214 0.01465866555195 78.960 > 117 119 Se 0.07469145485295 0.58081854676214 0.51465866555195 78.960 > 117 120 Se 0.57469145485295 0.58081854676214 0.51465866555195 78.960 > 117 121 Se 0.42530854514705 0.08081854676214 0.48534133444805 78.960 > 121 122 Se 0.92530854514705 0.08081854676214 0.48534133444805 78.960 > 121 123 Se 0.42530854514705 0.08081854676214 0.98534133444805 78.960 > 121 124 Se 0.92530854514705 0.08081854676214 0.98534133444805 78.960 > 121 125 Se 0.17530854514705 0.41918145323786 0.26465866555195 78.960 > 125 126 Se 0.67530854514705 0.41918145323786 0.26465866555195 78.960 > 125 127 Se 0.17530854514705 0.41918145323786 0.76465866555195 78.960 > 125 128 Se 0.67530854514705 0.41918145323786 0.76465866555195 78.960 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.7541533 0.0000000 0.0000000 0.0000000 4.8810664 0.0000000 0.0000000 0.0000000 4.2621385 -------------------------- Born effective charges -------------------------- 1 P 2.1109961 0.0000000 0.2915834 0.0000000 2.6683192 0.0000000 0.1861503 0.0000000 2.3773290 2 P 2.1109961 0.0000000 0.2915834 0.0000000 2.6683192 0.0000000 0.1861503 0.0000000 2.3773290 3 P 2.1109961 0.0000000 -0.2915834 0.0000000 2.6683192 0.0000000 -0.1861503 0.0000000 2.3773290 4 P 2.1109961 0.0000000 -0.2915834 0.0000000 2.6683192 0.0000000 -0.1861503 0.0000000 2.3773290 5 K 1.1057018 0.3576294 -0.0003049 0.0355070 1.2211891 -0.0531960 0.0942166 -0.1243339 1.0995691 6 K 1.1057018 -0.3576294 0.0003049 -0.0355070 1.2211891 -0.0531960 -0.0942166 -0.1243339 1.0995691 7 K 1.1057018 0.3576294 0.0003049 0.0355070 1.2211891 0.0531960 -0.0942166 0.1243339 1.0995691 8 K 1.1057018 0.3576294 -0.0003049 0.0355070 1.2211891 -0.0531960 0.0942166 -0.1243339 1.0995691 9 K 1.1057018 -0.3576294 -0.0003049 -0.0355070 1.2211891 0.0531960 0.0942166 0.1243339 1.0995691 10 K 1.1057018 -0.3576294 -0.0003049 -0.0355070 1.2211891 0.0531960 0.0942166 0.1243339 1.0995691 11 K 1.1057018 0.3576294 0.0003049 0.0355070 1.2211891 0.0531960 -0.0942166 0.1243339 1.0995691 12 K 1.1057018 -0.3576294 0.0003049 -0.0355070 1.2211891 -0.0531960 -0.0942166 -0.1243339 1.0995691 13 K 1.3937746 0.0000000 0.0568599 0.0000000 1.1958048 0.0000000 -0.0697400 0.0000000 1.4727126 14 K 1.3937746 0.0000000 -0.0568599 0.0000000 1.1958048 0.0000000 0.0697400 0.0000000 1.4727126 15 K 1.3937746 0.0000000 -0.0568599 0.0000000 1.1958048 0.0000000 0.0697400 0.0000000 1.4727126 16 K 1.3937746 0.0000000 0.0568599 0.0000000 1.1958048 0.0000000 -0.0697400 0.0000000 1.4727126 17 Se -0.9746060 0.0000000 -0.4018703 0.0000000 -1.0217609 0.0000000 -0.1959345 0.0000000 -2.4757862 18 Se -0.9746060 0.0000000 0.4018703 0.0000000 -1.0217609 0.0000000 0.1959345 0.0000000 -2.4757862 19 Se -0.9746060 0.0000000 0.4018703 0.0000000 -1.0217609 0.0000000 0.1959345 0.0000000 -2.4757862 20 Se -0.9746060 0.0000000 -0.4018703 0.0000000 -1.0217609 0.0000000 -0.1959345 0.0000000 -2.4757862 21 Se -2.5124544 0.0000000 0.5630114 0.0000000 -1.3423422 0.0000000 0.4306492 0.0000000 -1.2996481 22 Se -2.5124544 0.0000000 -0.5630114 0.0000000 -1.3423422 0.0000000 -0.4306492 0.0000000 -1.2996481 23 Se -2.5124544 0.0000000 -0.5630114 0.0000000 -1.3423422 0.0000000 -0.4306492 0.0000000 -1.2996481 24 Se -2.5124544 0.0000000 0.5630114 0.0000000 -1.3423422 0.0000000 0.4306492 0.0000000 -1.2996481 25 Se -1.1145570 0.1448762 -0.3778215 0.2893283 -1.9711996 0.2873706 -0.2518577 0.2347417 -1.1368727 26 Se -1.1145570 -0.1448762 0.3778215 -0.2893283 -1.9711996 0.2873706 0.2518577 0.2347417 -1.1368727 27 Se -1.1145570 0.1448762 0.3778215 0.2893283 -1.9711996 -0.2873706 0.2518577 -0.2347417 -1.1368727 28 Se -1.1145570 -0.1448762 -0.3778215 -0.2893283 -1.9711996 -0.2873706 -0.2518577 -0.2347417 -1.1368727 29 Se -1.1145570 0.1448762 -0.3778215 0.2893283 -1.9711996 0.2873706 -0.2518577 0.2347417 -1.1368727 30 Se -1.1145570 -0.1448762 0.3778215 -0.2893283 -1.9711996 0.2873706 0.2518577 0.2347417 -1.1368727 31 Se -1.1145570 0.1448762 0.3778215 0.2893283 -1.9711996 -0.2873706 0.2518577 -0.2347417 -1.1368727 32 Se -1.1145570 -0.1448762 -0.3778215 -0.2893283 -1.9711996 -0.2873706 -0.2518577 -0.2347417 -1.1368727 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (yzy) -0.00000001 (yzy) -0.00000001 (yyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zx) 0.00000000 (zx) 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 09:07:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:07:11]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.284160110000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.851243129999999 0.000000000000000 c 0.000000000000000 0.000000000000000 9.708426539999998 Atomic positions (fractional): 1 P 0.77226468169922 0.75000000000000 0.52403129073873 30.974 2 P 0.22773531830078 0.25000000000000 0.47596870926127 30.974 3 P 0.72773531830078 0.25000000000000 0.02403129073873 30.974 4 P 0.27226468169922 0.75000000000000 0.97596870926127 30.974 5 K 0.93850422379379 0.04423141419920 0.30599172692289 39.098 6 K 0.56149577620621 0.54423141419920 0.80599172692289 39.098 7 K 0.43850422379379 0.04423141419920 0.19400827307711 39.098 8 K 0.06149577620621 0.95576858580080 0.69400827307711 39.098 9 K 0.93850422379379 0.45576858580080 0.30599172692289 39.098 10 K 0.06149577620621 0.54423141419920 0.69400827307711 39.098 11 K 0.56149577620621 0.95576858580080 0.80599172692289 39.098 12 K 0.43850422379379 0.45576858580080 0.19400827307711 39.098 13 K 0.35306779326086 0.75000000000000 0.41719600387505 39.098 14 K 0.85306779326086 0.75000000000000 0.08280399612495 39.098 15 K 0.14693220673914 0.25000000000000 0.91719600387505 39.098 16 K 0.64693220673914 0.25000000000000 0.58280399612495 39.098 17 Se 0.81518347611946 0.75000000000000 0.74808805502315 78.960 18 Se 0.31518347611946 0.75000000000000 0.75191194497685 78.960 19 Se 0.68481652388054 0.25000000000000 0.24808805502315 78.960 20 Se 0.18481652388054 0.25000000000000 0.25191194497685 78.960 21 Se 0.98162925007634 0.75000000000000 0.41077577491713 78.960 22 Se 0.48162925007634 0.75000000000000 0.08922422508287 78.960 23 Se 0.51837074992366 0.25000000000000 0.91077577491713 78.960 24 Se 0.01837074992365 0.25000000000000 0.58922422508287 78.960 25 Se 0.35061709029410 0.08081854676214 0.52931733110389 78.960 26 Se 0.85061709029410 0.41918145323786 0.97068266889611 78.960 27 Se 0.14938290970590 0.91918145323786 0.02931733110389 78.960 28 Se 0.64938290970590 0.58081854676214 0.47068266889611 78.960 29 Se 0.64938290970590 0.91918145323786 0.47068266889611 78.960 30 Se 0.14938290970590 0.58081854676214 0.02931733110389 78.960 31 Se 0.85061709029410 0.08081854676214 0.97068266889611 78.960 32 Se 0.35061709029410 0.41918145323786 0.52931733110389 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.568320220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 10.851243129999999 0.000000000000000 c 0.000000000000000 0.000000000000000 19.416853079999996 Atomic positions (fractional): 1 P 0.38613234084961 0.75000000000000 0.26201564536937 30.974 > 1 2 P 0.88613234084961 0.75000000000000 0.26201564536937 30.974 > 1 3 P 0.38613234084961 0.75000000000000 0.76201564536937 30.974 > 1 4 P 0.88613234084961 0.75000000000000 0.76201564536937 30.974 > 1 5 P 0.11386765915039 0.25000000000000 0.23798435463063 30.974 > 5 6 P 0.61386765915039 0.25000000000000 0.23798435463063 30.974 > 5 7 P 0.11386765915039 0.25000000000000 0.73798435463063 30.974 > 5 8 P 0.61386765915039 0.25000000000000 0.73798435463063 30.974 > 5 9 P 0.36386765915039 0.25000000000000 0.01201564536937 30.974 > 9 10 P 0.86386765915039 0.25000000000000 0.01201564536937 30.974 > 9 11 P 0.36386765915039 0.25000000000000 0.51201564536937 30.974 > 9 12 P 0.86386765915039 0.25000000000000 0.51201564536937 30.974 > 9 13 P 0.13613234084961 0.75000000000000 0.48798435463063 30.974 > 13 14 P 0.63613234084961 0.75000000000000 0.48798435463063 30.974 > 13 15 P 0.13613234084961 0.75000000000000 0.98798435463063 30.974 > 13 16 P 0.63613234084961 0.75000000000000 0.98798435463063 30.974 > 13 17 K 0.46925211189690 0.04423141419920 0.15299586346144 39.098 > 17 18 K 0.96925211189690 0.04423141419920 0.15299586346144 39.098 > 17 19 K 0.46925211189690 0.04423141419920 0.65299586346144 39.098 > 17 20 K 0.96925211189690 0.04423141419920 0.65299586346144 39.098 > 17 21 K 0.28074788810310 0.54423141419920 0.40299586346144 39.098 > 21 22 K 0.78074788810310 0.54423141419920 0.40299586346144 39.098 > 21 23 K 0.28074788810310 0.54423141419920 0.90299586346144 39.098 > 21 24 K 0.78074788810310 0.54423141419920 0.90299586346144 39.098 > 21 25 K 0.21925211189690 0.04423141419920 0.09700413653856 39.098 > 25 26 K 0.71925211189690 0.04423141419920 0.09700413653856 39.098 > 25 27 K 0.21925211189690 0.04423141419920 0.59700413653856 39.098 > 25 28 K 0.71925211189690 0.04423141419920 0.59700413653856 39.098 > 25 29 K 0.03074788810310 0.95576858580080 0.34700413653856 39.098 > 29 30 K 0.53074788810310 0.95576858580080 0.34700413653856 39.098 > 29 31 K 0.03074788810310 0.95576858580080 0.84700413653856 39.098 > 29 32 K 0.53074788810310 0.95576858580080 0.84700413653856 39.098 > 29 33 K 0.46925211189690 0.45576858580080 0.15299586346144 39.098 > 33 34 K 0.96925211189690 0.45576858580080 0.15299586346144 39.098 > 33 35 K 0.46925211189690 0.45576858580080 0.65299586346144 39.098 > 33 36 K 0.96925211189690 0.45576858580080 0.65299586346144 39.098 > 33 37 K 0.03074788810310 0.54423141419920 0.34700413653856 39.098 > 37 38 K 0.53074788810310 0.54423141419920 0.34700413653856 39.098 > 37 39 K 0.03074788810310 0.54423141419920 0.84700413653856 39.098 > 37 40 K 0.53074788810310 0.54423141419920 0.84700413653856 39.098 > 37 41 K 0.28074788810310 0.95576858580080 0.40299586346144 39.098 > 41 42 K 0.78074788810310 0.95576858580080 0.40299586346144 39.098 > 41 43 K 0.28074788810310 0.95576858580080 0.90299586346144 39.098 > 41 44 K 0.78074788810310 0.95576858580080 0.90299586346144 39.098 > 41 45 K 0.21925211189690 0.45576858580080 0.09700413653856 39.098 > 45 46 K 0.71925211189690 0.45576858580080 0.09700413653856 39.098 > 45 47 K 0.21925211189690 0.45576858580080 0.59700413653856 39.098 > 45 48 K 0.71925211189690 0.45576858580080 0.59700413653856 39.098 > 45 49 K 0.17653389663043 0.75000000000000 0.20859800193753 39.098 > 49 50 K 0.67653389663043 0.75000000000000 0.20859800193753 39.098 > 49 51 K 0.17653389663043 0.75000000000000 0.70859800193753 39.098 > 49 52 K 0.67653389663043 0.75000000000000 0.70859800193753 39.098 > 49 53 K 0.42653389663043 0.75000000000000 0.04140199806247 39.098 > 53 54 K 0.92653389663043 0.75000000000000 0.04140199806247 39.098 > 53 55 K 0.42653389663043 0.75000000000000 0.54140199806247 39.098 > 53 56 K 0.92653389663043 0.75000000000000 0.54140199806247 39.098 > 53 57 K 0.07346610336957 0.25000000000000 0.45859800193753 39.098 > 57 58 K 0.57346610336957 0.25000000000000 0.45859800193753 39.098 > 57 59 K 0.07346610336957 0.25000000000000 0.95859800193753 39.098 > 57 60 K 0.57346610336957 0.25000000000000 0.95859800193753 39.098 > 57 61 K 0.32346610336957 0.25000000000000 0.29140199806247 39.098 > 61 62 K 0.82346610336957 0.25000000000000 0.29140199806247 39.098 > 61 63 K 0.32346610336957 0.25000000000000 0.79140199806247 39.098 > 61 64 K 0.82346610336957 0.25000000000000 0.79140199806247 39.098 > 61 65 Se 0.40759173805973 0.75000000000000 0.37404402751158 78.960 > 65 66 Se 0.90759173805973 0.75000000000000 0.37404402751158 78.960 > 65 67 Se 0.40759173805973 0.75000000000000 0.87404402751158 78.960 > 65 68 Se 0.90759173805973 0.75000000000000 0.87404402751158 78.960 > 65 69 Se 0.15759173805973 0.75000000000000 0.37595597248842 78.960 > 69 70 Se 0.65759173805973 0.75000000000000 0.37595597248842 78.960 > 69 71 Se 0.15759173805973 0.75000000000000 0.87595597248842 78.960 > 69 72 Se 0.65759173805973 0.75000000000000 0.87595597248842 78.960 > 69 73 Se 0.34240826194027 0.25000000000000 0.12404402751158 78.960 > 73 74 Se 0.84240826194027 0.25000000000000 0.12404402751158 78.960 > 73 75 Se 0.34240826194027 0.25000000000000 0.62404402751158 78.960 > 73 76 Se 0.84240826194027 0.25000000000000 0.62404402751158 78.960 > 73 77 Se 0.09240826194027 0.25000000000000 0.12595597248842 78.960 > 77 78 Se 0.59240826194027 0.25000000000000 0.12595597248842 78.960 > 77 79 Se 0.09240826194027 0.25000000000000 0.62595597248842 78.960 > 77 80 Se 0.59240826194027 0.25000000000000 0.62595597248842 78.960 > 77 81 Se 0.49081462503817 0.75000000000000 0.20538788745857 78.960 > 81 82 Se 0.99081462503817 0.75000000000000 0.20538788745857 78.960 > 81 83 Se 0.49081462503817 0.75000000000000 0.70538788745857 78.960 > 81 84 Se 0.99081462503817 0.75000000000000 0.70538788745857 78.960 > 81 85 Se 0.24081462503817 0.75000000000000 0.04461211254143 78.960 > 85 86 Se 0.74081462503817 0.75000000000000 0.04461211254143 78.960 > 85 87 Se 0.24081462503817 0.75000000000000 0.54461211254143 78.960 > 85 88 Se 0.74081462503817 0.75000000000000 0.54461211254143 78.960 > 85 89 Se 0.25918537496183 0.25000000000000 0.45538788745857 78.960 > 89 90 Se 0.75918537496183 0.25000000000000 0.45538788745857 78.960 > 89 91 Se 0.25918537496183 0.25000000000000 0.95538788745857 78.960 > 89 92 Se 0.75918537496183 0.25000000000000 0.95538788745857 78.960 > 89 93 Se 0.00918537496183 0.25000000000000 0.29461211254143 78.960 > 93 94 Se 0.50918537496183 0.25000000000000 0.29461211254143 78.960 > 93 95 Se 0.00918537496183 0.25000000000000 0.79461211254143 78.960 > 93 96 Se 0.50918537496183 0.25000000000000 0.79461211254143 78.960 > 93 97 Se 0.17530854514705 0.08081854676214 0.26465866555195 78.960 > 97 98 Se 0.67530854514705 0.08081854676214 0.26465866555195 78.960 > 97 99 Se 0.17530854514705 0.08081854676214 0.76465866555195 78.960 > 97 100 Se 0.67530854514705 0.08081854676214 0.76465866555195 78.960 > 97 101 Se 0.42530854514705 0.41918145323786 0.48534133444805 78.960 > 101 102 Se 0.92530854514705 0.41918145323786 0.48534133444805 78.960 > 101 103 Se 0.42530854514705 0.41918145323786 0.98534133444805 78.960 > 101 104 Se 0.92530854514705 0.41918145323786 0.98534133444805 78.960 > 101 105 Se 0.07469145485295 0.91918145323786 0.01465866555195 78.960 > 105 106 Se 0.57469145485295 0.91918145323786 0.01465866555195 78.960 > 105 107 Se 0.07469145485295 0.91918145323786 0.51465866555195 78.960 > 105 108 Se 0.57469145485295 0.91918145323786 0.51465866555195 78.960 > 105 109 Se 0.32469145485295 0.58081854676214 0.23534133444805 78.960 > 109 110 Se 0.82469145485295 0.58081854676214 0.23534133444805 78.960 > 109 111 Se 0.32469145485295 0.58081854676214 0.73534133444805 78.960 > 109 112 Se 0.82469145485295 0.58081854676214 0.73534133444805 78.960 > 109 113 Se 0.32469145485295 0.91918145323786 0.23534133444805 78.960 > 113 114 Se 0.82469145485295 0.91918145323786 0.23534133444805 78.960 > 113 115 Se 0.32469145485295 0.91918145323786 0.73534133444805 78.960 > 113 116 Se 0.82469145485295 0.91918145323786 0.73534133444805 78.960 > 113 117 Se 0.07469145485295 0.58081854676214 0.01465866555195 78.960 > 117 118 Se 0.57469145485295 0.58081854676214 0.01465866555195 78.960 > 117 119 Se 0.07469145485295 0.58081854676214 0.51465866555195 78.960 > 117 120 Se 0.57469145485295 0.58081854676214 0.51465866555195 78.960 > 117 121 Se 0.42530854514705 0.08081854676214 0.48534133444805 78.960 > 121 122 Se 0.92530854514705 0.08081854676214 0.48534133444805 78.960 > 121 123 Se 0.42530854514705 0.08081854676214 0.98534133444805 78.960 > 121 124 Se 0.92530854514705 0.08081854676214 0.98534133444805 78.960 > 121 125 Se 0.17530854514705 0.41918145323786 0.26465866555195 78.960 > 125 126 Se 0.67530854514705 0.41918145323786 0.26465866555195 78.960 > 125 127 Se 0.17530854514705 0.41918145323786 0.76465866555195 78.960 > 125 128 Se 0.67530854514705 0.41918145323786 0.76465866555195 78.960 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.7541533 0.0000000 0.0000000 0.0000000 4.8810664 0.0000000 0.0000000 0.0000000 4.2621385 -------------------------- Born effective charges -------------------------- 1 P 2.1109961 0.0000000 0.2915834 0.0000000 2.6683192 0.0000000 0.1861503 0.0000000 2.3773290 2 P 2.1109961 0.0000000 0.2915834 0.0000000 2.6683192 0.0000000 0.1861503 0.0000000 2.3773290 3 P 2.1109961 0.0000000 -0.2915834 0.0000000 2.6683192 0.0000000 -0.1861503 0.0000000 2.3773290 4 P 2.1109961 0.0000000 -0.2915834 0.0000000 2.6683192 0.0000000 -0.1861503 0.0000000 2.3773290 5 K 1.1057018 0.3576294 -0.0003049 0.0355070 1.2211891 -0.0531960 0.0942166 -0.1243339 1.0995691 6 K 1.1057018 -0.3576294 0.0003049 -0.0355070 1.2211891 -0.0531960 -0.0942166 -0.1243339 1.0995691 7 K 1.1057018 0.3576294 0.0003049 0.0355070 1.2211891 0.0531960 -0.0942166 0.1243339 1.0995691 8 K 1.1057018 0.3576294 -0.0003049 0.0355070 1.2211891 -0.0531960 0.0942166 -0.1243339 1.0995691 9 K 1.1057018 -0.3576294 -0.0003049 -0.0355070 1.2211891 0.0531960 0.0942166 0.1243339 1.0995691 10 K 1.1057018 -0.3576294 -0.0003049 -0.0355070 1.2211891 0.0531960 0.0942166 0.1243339 1.0995691 11 K 1.1057018 0.3576294 0.0003049 0.0355070 1.2211891 0.0531960 -0.0942166 0.1243339 1.0995691 12 K 1.1057018 -0.3576294 0.0003049 -0.0355070 1.2211891 -0.0531960 -0.0942166 -0.1243339 1.0995691 13 K 1.3937746 0.0000000 0.0568599 0.0000000 1.1958048 0.0000000 -0.0697400 0.0000000 1.4727126 14 K 1.3937746 0.0000000 -0.0568599 0.0000000 1.1958048 0.0000000 0.0697400 0.0000000 1.4727126 15 K 1.3937746 0.0000000 -0.0568599 0.0000000 1.1958048 0.0000000 0.0697400 0.0000000 1.4727126 16 K 1.3937746 0.0000000 0.0568599 0.0000000 1.1958048 0.0000000 -0.0697400 0.0000000 1.4727126 17 Se -0.9746060 0.0000000 -0.4018703 0.0000000 -1.0217609 0.0000000 -0.1959345 0.0000000 -2.4757862 18 Se -0.9746060 0.0000000 0.4018703 0.0000000 -1.0217609 0.0000000 0.1959345 0.0000000 -2.4757862 19 Se -0.9746060 0.0000000 0.4018703 0.0000000 -1.0217609 0.0000000 0.1959345 0.0000000 -2.4757862 20 Se -0.9746060 0.0000000 -0.4018703 0.0000000 -1.0217609 0.0000000 -0.1959345 0.0000000 -2.4757862 21 Se -2.5124544 0.0000000 0.5630114 0.0000000 -1.3423422 0.0000000 0.4306492 0.0000000 -1.2996481 22 Se -2.5124544 0.0000000 -0.5630114 0.0000000 -1.3423422 0.0000000 -0.4306492 0.0000000 -1.2996481 23 Se -2.5124544 0.0000000 -0.5630114 0.0000000 -1.3423422 0.0000000 -0.4306492 0.0000000 -1.2996481 24 Se -2.5124544 0.0000000 0.5630114 0.0000000 -1.3423422 0.0000000 0.4306492 0.0000000 -1.2996481 25 Se -1.1145570 0.1448762 -0.3778215 0.2893283 -1.9711996 0.2873706 -0.2518577 0.2347417 -1.1368727 26 Se -1.1145570 -0.1448762 0.3778215 -0.2893283 -1.9711996 0.2873706 0.2518577 0.2347417 -1.1368727 27 Se -1.1145570 0.1448762 0.3778215 0.2893283 -1.9711996 -0.2873706 0.2518577 -0.2347417 -1.1368727 28 Se -1.1145570 -0.1448762 -0.3778215 -0.2893283 -1.9711996 -0.2873706 -0.2518577 -0.2347417 -1.1368727 29 Se -1.1145570 0.1448762 -0.3778215 0.2893283 -1.9711996 0.2873706 -0.2518577 0.2347417 -1.1368727 30 Se -1.1145570 -0.1448762 0.3778215 -0.2893283 -1.9711996 0.2873706 0.2518577 0.2347417 -1.1368727 31 Se -1.1145570 0.1448762 0.3778215 0.2893283 -1.9711996 -0.2873706 0.2518577 -0.2347417 -1.1368727 32 Se -1.1145570 -0.1448762 -0.3778215 -0.2893283 -1.9711996 -0.2873706 -0.2518577 -0.2347417 -1.1368727 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (yzy) -0.00000001 (yzy) -0.00000001 (yyz) 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 5 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.42, Number of G-points: 283, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/27) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 27 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 0.960 ( 0.000 0.000 0.000) 0.000 0.987 ( 0.000 0.000 0.000) 0.000 1.153 ( 0.000 0.000 0.000) 0.000 1.165 ( 0.000 0.000 0.000) 0.000 1.172 ( 0.000 0.000 0.000) 0.000 1.219 ( 0.000 0.000 0.000) 0.000 1.322 ( 0.000 0.000 0.000) 0.000 1.334 ( 0.000 0.000 0.000) 0.000 1.335 ( 0.000 0.000 0.000) 0.000 1.351 ( 0.000 0.000 0.000) 0.000 1.365 ( 0.000 0.000 0.000) 0.000 1.513 ( 0.000 0.000 0.000) 0.000 1.527 ( 0.000 0.000 0.000) 0.000 1.535 ( 0.000 0.000 0.000) 0.000 1.535 ( 0.000 0.000 0.000) 0.000 1.624 ( 0.000 0.000 0.000) 0.000 1.629 ( 0.000 0.000 0.000) 0.000 1.657 ( 0.000 0.000 0.000) 0.000 1.819 ( 0.000 0.000 0.000) 0.000 1.820 ( 0.000 0.000 0.000) 0.000 2.047 ( 0.000 0.000 0.000) 0.000 2.067 ( 0.000 0.000 0.000) 0.000 2.215 ( 0.000 0.000 0.000) 0.000 2.222 ( 0.000 0.000 0.000) 0.000 2.396 ( 0.000 0.000 0.000) 0.000 2.402 ( 0.000 0.000 0.000) 0.000 2.405 ( 0.000 0.000 0.000) 0.000 2.607 ( 0.000 0.000 0.000) 0.000 2.615 ( 0.000 0.000 0.000) 0.000 2.652 ( 0.000 0.000 0.000) 0.000 2.679 ( 0.000 0.000 0.000) 0.000 2.739 ( 0.000 0.000 0.000) 0.000 2.759 ( 0.000 0.000 0.000) 0.000 2.794 ( 0.000 0.000 0.000) 0.000 2.864 ( 0.000 0.000 0.000) 0.000 2.947 ( 0.000 0.000 0.000) 0.000 2.952 ( 0.000 0.000 0.000) 0.000 2.969 ( 0.000 0.000 0.000) 0.000 2.985 ( 0.000 0.000 0.000) 0.000 3.029 ( 0.000 0.000 0.000) 0.000 3.038 ( 0.000 0.000 0.000) 0.000 3.054 ( 0.000 0.000 0.000) 0.000 3.061 ( 0.000 0.000 0.000) 0.000 3.091 ( 0.000 0.000 0.000) 0.000 3.162 ( 0.000 0.000 0.000) 0.000 3.220 ( 0.000 0.000 0.000) 0.000 3.260 ( 0.000 0.000 0.000) 0.000 3.280 ( 0.000 0.000 0.000) 0.000 3.284 ( 0.000 0.000 0.000) 0.000 3.409 ( 0.000 0.000 0.000) 0.000 3.427 ( 0.000 0.000 0.000) 0.000 3.500 ( 0.000 0.000 0.000) 0.000 3.615 ( 0.000 0.000 0.000) 0.000 3.629 ( 0.000 0.000 0.000) 0.000 3.684 ( 0.000 0.000 0.000) 0.000 3.719 ( 0.000 0.000 0.000) 0.000 3.741 ( 0.000 0.000 0.000) 0.000 3.791 ( 0.000 0.000 0.000) 0.000 3.863 ( 0.000 0.000 0.000) 0.000 3.991 ( 0.000 0.000 0.000) 0.000 4.063 ( 0.000 0.000 0.000) 0.000 4.088 ( 0.000 0.000 0.000) 0.000 4.162 ( 0.000 0.000 0.000) 0.000 4.217 ( 0.000 0.000 0.000) 0.000 4.336 ( 0.000 0.000 0.000) 0.000 4.426 ( 0.000 0.000 0.000) 0.000 4.469 ( 0.000 0.000 0.000) 0.000 4.479 ( 0.000 0.000 0.000) 0.000 4.509 ( 0.000 0.000 0.000) 0.000 4.524 ( 0.000 0.000 0.000) 0.000 4.529 ( 0.000 0.000 0.000) 0.000 4.529 ( 0.000 0.000 0.000) 0.000 4.541 ( 0.000 0.000 0.000) 0.000 4.551 ( 0.000 0.000 0.000) 0.000 4.571 ( 0.000 0.000 0.000) 0.000 4.653 ( 0.000 0.000 0.000) 0.000 4.781 ( 0.000 0.000 0.000) 0.000 6.598 ( 0.000 0.000 0.000) 0.000 6.619 ( 0.000 0.000 0.000) 0.000 6.668 ( 0.000 0.000 0.000) 0.000 6.674 ( 0.000 0.000 0.000) 0.000 12.231 ( 0.000 0.000 0.000) 0.000 12.303 ( 0.000 0.000 0.000) 0.000 12.360 ( 0.000 0.000 0.000) 0.000 12.437 ( 0.000 0.000 0.000) 0.000 12.447 ( 0.000 0.000 0.000) 0.000 12.521 ( 0.000 0.000 0.000) 0.000 12.570 ( 0.000 0.000 0.000) 0.000 12.623 ( 0.000 0.000 0.000) 0.000 12.661 ( 0.000 0.000 0.000) 0.000 12.662 ( 0.000 0.000 0.000) 0.000 12.809 ( 0.000 0.000 0.000) 0.000 12.974 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/27) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.326 ( 15.020 0.000 0.000) 15.020 0.430 ( 18.946 0.000 0.000) 18.946 0.622 ( 27.355 0.000 0.000) 27.355 0.996 ( 3.405 0.000 0.000) 3.405 1.092 ( -6.224 0.000 0.000) 6.224 1.108 ( 9.703 0.000 0.000) 9.703 1.141 ( -1.295 0.000 0.000) 1.295 1.218 ( -9.933 0.000 0.000) 9.933 1.227 ( 3.828 0.000 0.000) 3.828 1.264 ( 4.099 0.000 0.000) 4.099 1.290 ( -0.737 0.000 0.000) 0.737 1.293 ( -3.225 0.000 0.000) 3.225 1.324 ( -0.562 0.000 0.000) 0.562 1.461 ( 5.964 0.000 0.000) 5.964 1.490 ( -1.319 0.000 0.000) 1.319 1.495 ( 1.418 0.000 0.000) 1.418 1.518 ( -2.360 0.000 0.000) 2.360 1.604 ( -0.790 0.000 0.000) 0.790 1.622 ( -1.150 0.000 0.000) 1.150 1.699 ( 6.804 0.000 0.000) 6.804 1.715 ( 2.440 0.000 0.000) 2.440 1.794 ( -1.663 0.000 0.000) 1.663 1.826 ( 0.602 0.000 0.000) 0.602 2.001 ( -3.752 0.000 0.000) 3.752 2.079 ( 1.294 0.000 0.000) 1.294 2.194 ( -1.956 0.000 0.000) 1.956 2.208 ( -0.244 0.000 0.000) 0.244 2.397 ( -0.460 0.000 0.000) 0.460 2.414 ( 1.345 0.000 0.000) 1.345 2.423 ( 1.143 0.000 0.000) 1.143 2.530 ( -8.352 0.000 0.000) 8.352 2.569 ( -5.688 0.000 0.000) 5.688 2.573 ( -3.489 0.000 0.000) 3.489 2.589 ( -3.470 0.000 0.000) 3.470 2.710 ( -1.956 0.000 0.000) 1.956 2.761 ( -2.233 0.000 0.000) 2.233 2.866 ( 5.547 0.000 0.000) 5.547 2.880 ( 0.474 0.000 0.000) 0.474 2.915 ( -2.323 0.000 0.000) 2.323 2.936 ( -0.607 0.000 0.000) 0.607 2.994 ( 0.240 0.000 0.000) 0.240 2.996 ( 1.765 0.000 0.000) 1.765 3.011 ( 0.132 0.000 0.000) 0.132 3.041 ( -0.363 0.000 0.000) 0.363 3.071 ( 1.561 0.000 0.000) 1.561 3.077 ( -2.731 0.000 0.000) 2.731 3.151 ( -2.661 0.000 0.000) 2.661 3.158 ( -0.648 0.000 0.000) 0.648 3.206 ( 3.188 0.000 0.000) 3.188 3.250 ( 1.332 0.000 0.000) 1.332 3.375 ( -2.374 0.000 0.000) 2.374 3.418 ( 8.746 0.000 0.000) 8.746 3.424 ( 0.013 0.000 0.000) 0.013 3.555 ( 1.474 0.000 0.000) 1.474 3.558 ( -5.244 0.000 0.000) 5.244 3.564 ( 4.141 0.000 0.000) 4.141 3.648 ( 2.574 0.000 0.000) 2.574 3.739 ( -3.074 0.000 0.000) 3.074 3.743 ( 2.151 0.000 0.000) 2.151 3.771 ( 1.216 0.000 0.000) 1.216 3.844 ( -1.547 0.000 0.000) 1.547 3.865 ( -0.074 0.000 0.000) 0.074 4.046 ( 4.516 0.000 0.000) 4.516 4.056 ( -0.260 0.000 0.000) 0.260 4.061 ( -0.981 0.000 0.000) 0.981 4.193 ( -2.107 0.000 0.000) 2.107 4.296 ( -2.969 0.000 0.000) 2.969 4.311 ( 6.177 0.000 0.000) 6.177 4.414 ( -1.024 0.000 0.000) 1.024 4.428 ( -3.435 0.000 0.000) 3.435 4.466 ( -0.209 0.000 0.000) 0.209 4.466 ( -2.666 0.000 0.000) 2.666 4.499 ( -1.796 0.000 0.000) 1.796 4.526 ( -0.128 0.000 0.000) 0.128 4.540 ( 1.031 0.000 0.000) 1.031 4.568 ( 1.250 0.000 0.000) 1.250 4.579 ( 0.072 0.000 0.000) 0.072 4.655 ( -0.926 0.000 0.000) 0.926 4.763 ( -0.178 0.000 0.000) 0.178 4.787 ( 0.420 0.000 0.000) 0.420 6.599 ( 0.111 0.000 0.000) 0.111 6.620 ( -0.036 0.000 0.000) 0.036 6.671 ( 0.174 0.000 0.000) 0.174 6.686 ( -0.440 0.000 0.000) 0.440 12.252 ( 1.809 0.000 0.000) 1.809 12.332 ( -1.605 0.000 0.000) 1.605 12.412 ( -1.966 0.000 0.000) 1.966 12.435 ( -0.265 0.000 0.000) 0.265 12.439 ( -0.649 0.000 0.000) 0.649 12.547 ( -1.969 0.000 0.000) 1.969 12.561 ( 2.885 0.000 0.000) 2.885 12.640 ( 1.158 0.000 0.000) 1.158 12.661 ( -0.221 0.000 0.000) 0.221 12.664 ( 0.153 0.000 0.000) 0.153 12.977 ( 0.585 0.000 0.000) 0.585 13.028 ( 0.565 0.000 0.000) 0.565 ======================= Grid point 2 (3/27) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( 14.442 0.000 0.000) 14.442 0.785 ( 12.829 0.000 0.000) 12.829 0.943 ( -12.620 0.000 0.000) 12.620 0.962 ( -5.510 0.000 0.000) 5.510 1.101 ( 5.724 0.000 0.000) 5.724 1.114 ( 0.313 0.000 0.000) 0.313 1.145 ( 17.577 0.000 0.000) 17.577 1.208 ( -6.172 0.000 0.000) 6.172 1.218 ( -4.066 0.000 0.000) 4.066 1.282 ( 3.384 0.000 0.000) 3.384 1.332 ( 4.698 0.000 0.000) 4.698 1.345 ( 2.261 0.000 0.000) 2.261 1.386 ( 4.522 0.000 0.000) 4.522 1.422 ( -5.002 0.000 0.000) 5.002 1.487 ( 2.699 0.000 0.000) 2.699 1.532 ( 0.241 0.000 0.000) 0.241 1.579 ( -2.016 0.000 0.000) 2.016 1.582 ( 4.382 0.000 0.000) 4.382 1.617 ( 0.753 0.000 0.000) 0.753 1.627 ( -8.238 0.000 0.000) 8.238 1.791 ( 1.285 0.000 0.000) 1.285 1.802 ( 0.157 0.000 0.000) 0.157 1.845 ( 1.403 0.000 0.000) 1.403 1.908 ( -4.337 0.000 0.000) 4.337 2.141 ( 5.086 0.000 0.000) 5.086 2.172 ( 0.448 0.000 0.000) 0.448 2.199 ( -1.087 0.000 0.000) 1.087 2.310 ( -10.153 0.000 0.000) 10.153 2.426 ( 3.947 0.000 0.000) 3.947 2.432 ( 0.294 0.000 0.000) 0.294 2.442 ( 0.802 0.000 0.000) 0.802 2.488 ( -1.757 0.000 0.000) 1.757 2.493 ( -3.007 0.000 0.000) 3.007 2.525 ( -3.558 0.000 0.000) 3.558 2.685 ( -0.220 0.000 0.000) 0.220 2.704 ( -2.282 0.000 0.000) 2.282 2.878 ( -0.558 0.000 0.000) 0.558 2.887 ( -0.473 0.000 0.000) 0.473 2.939 ( 1.447 0.000 0.000) 1.447 2.949 ( 2.113 0.000 0.000) 2.113 2.980 ( -1.051 0.000 0.000) 1.051 2.993 ( -3.116 0.000 0.000) 3.116 3.044 ( 2.212 0.000 0.000) 2.212 3.061 ( 1.856 0.000 0.000) 1.856 3.062 ( 3.157 0.000 0.000) 3.157 3.088 ( -0.170 0.000 0.000) 0.170 3.097 ( -2.450 0.000 0.000) 2.450 3.130 ( -2.304 0.000 0.000) 2.304 3.278 ( 0.754 0.000 0.000) 0.754 3.301 ( 5.375 0.000 0.000) 5.375 3.314 ( -2.866 0.000 0.000) 2.866 3.430 ( -6.310 0.000 0.000) 6.310 3.462 ( 3.403 0.000 0.000) 3.403 3.536 ( -2.824 0.000 0.000) 2.824 3.610 ( 8.363 0.000 0.000) 8.363 3.640 ( 2.695 0.000 0.000) 2.695 3.684 ( -1.966 0.000 0.000) 1.966 3.705 ( 2.806 0.000 0.000) 2.806 3.749 ( -3.891 0.000 0.000) 3.891 3.777 ( -3.646 0.000 0.000) 3.646 3.799 ( 2.688 0.000 0.000) 2.688 3.846 ( -1.615 0.000 0.000) 1.615 4.076 ( 2.173 0.000 0.000) 2.173 4.097 ( 2.714 0.000 0.000) 2.714 4.128 ( 1.158 0.000 0.000) 1.158 4.135 ( -2.990 0.000 0.000) 2.990 4.259 ( 0.949 0.000 0.000) 0.949 4.320 ( -3.418 0.000 0.000) 3.418 4.395 ( -0.293 0.000 0.000) 0.293 4.413 ( -1.928 0.000 0.000) 1.928 4.432 ( 1.344 0.000 0.000) 1.344 4.458 ( -1.660 0.000 0.000) 1.660 4.491 ( 3.402 0.000 0.000) 3.402 4.540 ( 1.617 0.000 0.000) 1.617 4.559 ( -1.973 0.000 0.000) 1.973 4.566 ( 1.182 0.000 0.000) 1.182 4.582 ( -0.083 0.000 0.000) 0.083 4.601 ( -3.392 0.000 0.000) 3.392 4.773 ( 0.914 0.000 0.000) 0.914 4.789 ( -0.358 0.000 0.000) 0.358 6.604 ( 0.411 0.000 0.000) 0.411 6.614 ( -0.442 0.000 0.000) 0.442 6.674 ( 0.167 0.000 0.000) 0.167 6.678 ( -0.251 0.000 0.000) 0.251 12.294 ( 1.592 0.000 0.000) 1.592 12.310 ( -0.430 0.000 0.000) 0.430 12.381 ( -0.354 0.000 0.000) 0.354 12.406 ( -2.041 0.000 0.000) 2.041 12.449 ( 1.552 0.000 0.000) 1.552 12.496 ( -2.536 0.000 0.000) 2.536 12.622 ( 2.407 0.000 0.000) 2.407 12.653 ( 0.056 0.000 0.000) 0.056 12.654 ( -0.217 0.000 0.000) 0.217 12.658 ( -0.912 0.000 0.000) 0.912 13.005 ( 1.695 0.000 0.000) 1.695 13.032 ( -0.518 0.000 0.000) 0.518 ======================= Grid point 5 (4/27) ======================= q-point: ( 0.00 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.256 ( 0.000 13.985 0.000) 13.985 0.348 ( 0.000 18.528 0.000) 18.528 0.575 ( 0.000 29.970 0.000) 29.970 0.910 ( 0.000 -5.561 0.000) 5.561 0.924 ( 0.000 -3.413 0.000) 3.413 1.135 ( 0.000 -4.345 0.000) 4.345 1.143 ( 0.000 -6.814 0.000) 6.814 1.184 ( 0.000 2.792 0.000) 2.792 1.231 ( 0.000 3.274 0.000) 3.274 1.287 ( 0.000 -2.649 0.000) 2.649 1.288 ( 0.000 -5.709 0.000) 5.709 1.357 ( 0.000 0.735 0.000) 0.735 1.388 ( 0.000 4.135 0.000) 4.135 1.410 ( 0.000 2.616 0.000) 2.616 1.462 ( 0.000 -5.133 0.000) 5.133 1.554 ( 0.000 -1.539 0.000) 1.539 1.574 ( 0.000 -4.134 0.000) 4.134 1.595 ( 0.000 6.357 0.000) 6.357 1.604 ( 0.000 -0.968 0.000) 0.968 1.620 ( 0.000 6.135 0.000) 6.135 1.691 ( 0.000 2.414 0.000) 2.414 1.813 ( 0.000 0.116 0.000) 0.116 1.910 ( 0.000 5.638 0.000) 5.638 1.936 ( 0.000 -10.058 0.000) 10.058 2.091 ( 0.000 1.266 0.000) 1.266 2.291 ( 0.000 6.320 0.000) 6.320 2.310 ( 0.000 -4.963 0.000) 4.963 2.373 ( 0.000 -1.867 0.000) 1.867 2.396 ( 0.000 -0.370 0.000) 0.370 2.411 ( 0.000 -0.081 0.000) 0.081 2.552 ( 0.000 -5.009 0.000) 5.009 2.623 ( 0.000 1.630 0.000) 1.630 2.690 ( 0.000 1.482 0.000) 1.482 2.695 ( 0.000 3.014 0.000) 3.014 2.704 ( 0.000 -7.658 0.000) 7.658 2.760 ( 0.000 1.559 0.000) 1.559 2.883 ( 0.000 1.769 0.000) 1.769 2.888 ( 0.000 -1.147 0.000) 1.147 2.930 ( 0.000 -6.483 0.000) 6.483 2.936 ( 0.000 -1.436 0.000) 1.436 2.962 ( 0.000 1.784 0.000) 1.784 2.974 ( 0.000 0.001 0.000) 0.001 2.982 ( 0.000 -0.331 0.000) 0.331 2.995 ( 0.000 -4.595 0.000) 4.595 3.073 ( 0.000 0.536 0.000) 0.536 3.101 ( 0.000 5.579 0.000) 5.579 3.144 ( 0.000 -3.578 0.000) 3.578 3.170 ( 0.000 4.380 0.000) 4.380 3.217 ( 0.000 -3.908 0.000) 3.908 3.236 ( 0.000 -2.845 0.000) 2.845 3.261 ( 0.000 0.039 0.000) 0.039 3.332 ( 0.000 2.938 0.000) 2.938 3.393 ( 0.000 -3.256 0.000) 3.256 3.424 ( 0.000 0.534 0.000) 0.534 3.514 ( 0.000 1.638 0.000) 1.638 3.610 ( 0.000 0.715 0.000) 0.715 3.662 ( 0.000 1.351 0.000) 1.351 3.731 ( 0.000 4.341 0.000) 4.341 3.734 ( 0.000 -0.935 0.000) 0.935 3.801 ( 0.000 1.568 0.000) 1.568 3.856 ( 0.000 -0.528 0.000) 0.528 3.887 ( 0.000 3.647 0.000) 3.647 3.899 ( 0.000 -5.188 0.000) 5.188 4.076 ( 0.000 -1.806 0.000) 1.806 4.160 ( 0.000 6.115 0.000) 6.115 4.169 ( 0.000 0.801 0.000) 0.801 4.211 ( 0.000 -0.151 0.000) 0.151 4.331 ( 0.000 -0.603 0.000) 0.603 4.436 ( 0.000 0.878 0.000) 0.878 4.454 ( 0.000 -0.852 0.000) 0.852 4.473 ( 0.000 0.452 0.000) 0.452 4.494 ( 0.000 -2.249 0.000) 2.249 4.515 ( 0.000 -0.258 0.000) 0.258 4.523 ( 0.000 -0.067 0.000) 0.067 4.527 ( 0.000 -0.163 0.000) 0.163 4.600 ( 0.000 4.387 0.000) 4.387 4.608 ( 0.000 2.534 0.000) 2.534 4.620 ( 0.000 -3.381 0.000) 3.381 4.758 ( 0.000 -2.357 0.000) 2.357 4.792 ( 0.000 -1.302 0.000) 1.302 6.605 ( 0.000 0.762 0.000) 0.762 6.624 ( 0.000 0.481 0.000) 0.481 6.662 ( 0.000 -0.637 0.000) 0.637 6.668 ( 0.000 -0.625 0.000) 0.625 12.256 ( 0.000 2.460 0.000) 2.460 12.310 ( 0.000 0.718 0.000) 0.718 12.368 ( 0.000 0.849 0.000) 0.849 12.438 ( 0.000 -0.271 0.000) 0.271 12.559 ( 0.000 3.878 0.000) 3.878 12.586 ( 0.000 1.538 0.000) 1.538 12.631 ( 0.000 0.963 0.000) 0.963 12.653 ( 0.000 -0.736 0.000) 0.736 12.672 ( 0.000 1.414 0.000) 1.414 12.781 ( 0.000 -2.778 0.000) 2.778 12.894 ( 0.000 -3.679 0.000) 3.679 12.936 ( 0.000 -3.939 0.000) 3.939 ======================= Grid point 6 (5/27) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.414 ( 11.779 8.603 0.000) 14.586 0.469 ( 13.449 7.541 0.000) 15.419 0.855 ( 17.554 18.826 0.000) 25.741 0.959 ( 4.430 -4.211 0.000) 6.112 0.985 ( 3.096 -4.346 0.000) 5.336 1.129 ( 0.565 -4.240 0.000) 4.277 1.131 ( -1.103 -7.839 0.000) 7.917 1.183 ( 0.229 2.899 0.000) 2.908 1.250 ( -10.012 3.376 0.000) 10.566 1.264 ( -1.601 -2.144 0.000) 2.675 1.287 ( 3.723 0.620 0.000) 3.775 1.305 ( 2.183 -1.783 0.000) 2.818 1.336 ( -0.947 2.764 0.000) 2.922 1.425 ( -3.716 -1.560 0.000) 4.030 1.447 ( 4.156 -0.439 0.000) 4.180 1.525 ( -1.112 1.023 0.000) 1.511 1.536 ( -0.739 -0.265 0.000) 0.785 1.585 ( -1.765 -2.962 0.000) 3.448 1.679 ( 3.862 0.927 0.000) 3.972 1.695 ( 1.631 3.382 0.000) 3.755 1.713 ( 4.268 2.912 0.000) 5.166 1.791 ( -1.880 1.105 0.000) 2.181 1.911 ( -0.356 4.271 0.000) 4.286 1.921 ( -1.303 -7.625 0.000) 7.736 2.099 ( 1.169 1.687 0.000) 2.052 2.236 ( -2.345 0.884 0.000) 2.506 2.258 ( -1.696 5.901 0.000) 6.140 2.383 ( -0.918 -0.319 0.000) 0.972 2.402 ( 1.123 -0.588 0.000) 1.268 2.437 ( 1.810 -0.208 0.000) 1.822 2.501 ( -4.799 -3.471 0.000) 5.922 2.572 ( -4.072 1.564 0.000) 4.362 2.619 ( -6.451 3.873 0.000) 7.524 2.621 ( -4.663 2.042 0.000) 5.090 2.706 ( -0.507 -5.073 0.000) 5.098 2.724 ( -2.296 0.573 0.000) 2.367 2.813 ( 2.658 -1.422 0.000) 3.015 2.901 ( 0.158 -0.398 0.000) 0.429 2.908 ( -2.006 -1.198 0.000) 2.337 2.916 ( -0.386 -5.302 0.000) 5.316 2.941 ( -1.332 -0.699 0.000) 1.504 2.996 ( 1.890 -0.215 0.000) 1.902 3.013 ( 1.764 -0.529 0.000) 1.841 3.016 ( 1.738 -0.298 0.000) 1.764 3.070 ( -1.668 1.755 0.000) 2.421 3.113 ( -0.789 -4.851 0.000) 4.915 3.130 ( -4.713 1.683 0.000) 5.004 3.144 ( -0.776 -1.567 0.000) 1.749 3.197 ( 2.598 0.985 0.000) 2.779 3.286 ( 4.073 3.762 0.000) 5.545 3.367 ( 3.485 -0.994 0.000) 3.624 3.421 ( 2.011 0.341 0.000) 2.039 3.432 ( 0.835 0.676 0.000) 1.074 3.470 ( 6.586 -6.075 0.000) 8.960 3.515 ( -1.109 -1.039 0.000) 1.519 3.605 ( 0.104 1.147 0.000) 1.152 3.649 ( 0.575 -0.087 0.000) 0.581 3.739 ( -0.025 3.505 0.000) 3.505 3.755 ( 0.570 -2.077 0.000) 2.153 3.830 ( -1.040 -0.602 0.000) 1.202 3.853 ( -1.770 5.245 0.000) 5.535 3.860 ( 0.255 -0.283 0.000) 0.381 3.943 ( 3.620 -4.741 0.000) 5.965 4.072 ( 1.236 0.917 0.000) 1.539 4.162 ( -1.703 -3.012 0.000) 3.460 4.166 ( 0.780 5.698 0.000) 5.751 4.281 ( 3.929 -2.212 0.000) 4.509 4.295 ( -2.766 -0.193 0.000) 2.773 4.421 ( -0.908 0.824 0.000) 1.226 4.430 ( -0.839 1.400 0.000) 1.632 4.469 ( -0.214 0.454 0.000) 0.502 4.501 ( -1.473 0.041 0.000) 1.474 4.503 ( -2.816 2.644 0.000) 3.863 4.518 ( 1.624 -1.288 0.000) 2.072 4.522 ( -0.333 -0.495 0.000) 0.596 4.541 ( -0.083 -0.473 0.000) 0.480 4.607 ( -0.358 2.239 0.000) 2.267 4.661 ( 1.035 -0.958 0.000) 1.410 4.758 ( -2.300 -1.058 0.000) 2.531 4.764 ( 0.403 -2.358 0.000) 2.392 6.606 ( 0.137 0.799 0.000) 0.811 6.624 ( 0.030 0.512 0.000) 0.513 6.665 ( 0.187 -0.626 0.000) 0.654 6.676 ( 0.076 -0.910 0.000) 0.913 12.273 ( 1.765 2.218 0.000) 2.835 12.337 ( 1.439 -1.069 0.000) 1.792 12.346 ( -1.225 1.480 0.000) 1.921 12.441 ( -0.470 -0.137 0.000) 0.489 12.544 ( -2.105 4.040 0.000) 4.556 12.566 ( -1.707 1.848 0.000) 2.516 12.635 ( 0.284 -0.047 0.000) 0.288 12.644 ( -2.437 2.826 0.000) 3.732 12.659 ( -0.879 2.302 0.000) 2.464 12.680 ( 0.414 1.496 0.000) 1.552 12.938 ( 0.378 -4.101 0.000) 4.118 12.950 ( 1.848 -7.042 0.000) 7.280 ======================= Grid point 7 (6/27) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( 13.253 4.948 0.000) 14.146 0.789 ( 13.208 0.274 0.000) 13.210 0.966 ( -2.697 0.478 0.000) 2.739 0.977 ( -11.144 3.978 0.000) 11.833 1.077 ( -1.457 -1.647 0.000) 2.199 1.097 ( 5.985 -1.790 0.000) 6.247 1.158 ( -5.376 -4.138 0.000) 6.784 1.166 ( 4.757 -2.860 0.000) 5.551 1.202 ( 1.807 -5.024 0.000) 5.339 1.231 ( -1.017 3.467 0.000) 3.613 1.310 ( 1.276 -3.332 0.000) 3.568 1.348 ( 1.279 -2.389 0.000) 2.710 1.382 ( 4.148 0.073 0.000) 4.148 1.423 ( 5.720 -0.120 0.000) 5.721 1.510 ( -1.130 4.239 0.000) 4.387 1.514 ( -2.500 0.431 0.000) 2.537 1.534 ( 1.440 -2.346 0.000) 2.753 1.542 ( -0.914 -1.001 0.000) 1.355 1.706 ( -0.815 4.236 0.000) 4.314 1.718 ( 0.567 5.345 0.000) 5.375 1.773 ( 0.624 -1.698 0.000) 1.809 1.773 ( 0.980 0.180 0.000) 0.997 1.881 ( -1.879 1.165 0.000) 2.211 1.885 ( -1.822 -2.301 0.000) 2.936 2.153 ( 3.895 1.797 0.000) 4.290 2.229 ( -1.665 4.221 0.000) 4.538 2.235 ( 1.679 3.011 0.000) 3.448 2.320 ( -7.004 2.254 0.000) 7.358 2.400 ( 3.031 -1.173 0.000) 3.250 2.439 ( -0.727 -0.947 0.000) 1.194 2.449 ( -0.319 0.161 0.000) 0.357 2.499 ( -2.984 1.436 0.000) 3.312 2.521 ( -2.016 3.085 0.000) 3.685 2.530 ( -3.260 0.242 0.000) 3.269 2.692 ( -0.349 -1.452 0.000) 1.494 2.694 ( -0.462 0.308 0.000) 0.555 2.872 ( 1.539 -1.772 0.000) 2.347 2.878 ( -0.466 -0.343 0.000) 0.579 2.910 ( 1.106 -2.944 0.000) 3.145 2.914 ( 0.034 -5.239 0.000) 5.239 2.922 ( 0.204 -1.546 0.000) 1.560 2.992 ( -4.404 -0.090 0.000) 4.405 3.041 ( 2.096 -0.857 0.000) 2.265 3.053 ( 1.058 -0.367 0.000) 1.120 3.059 ( 2.052 -0.180 0.000) 2.060 3.078 ( -0.407 -0.671 0.000) 0.785 3.093 ( -1.250 -1.831 0.000) 2.217 3.110 ( -2.257 -1.431 0.000) 2.672 3.271 ( 4.051 1.659 0.000) 4.378 3.331 ( -0.703 4.914 0.000) 4.964 3.382 ( 0.404 3.202 0.000) 3.228 3.434 ( -3.997 1.176 0.000) 4.166 3.473 ( 2.826 0.772 0.000) 2.930 3.525 ( 0.199 -2.114 0.000) 2.124 3.545 ( 5.153 -3.546 0.000) 6.255 3.622 ( -0.692 -2.425 0.000) 2.522 3.682 ( 2.762 -1.427 0.000) 3.108 3.720 ( -0.566 1.120 0.000) 1.254 3.740 ( -1.732 -1.699 0.000) 2.426 3.762 ( -4.173 -0.377 0.000) 4.190 3.846 ( 0.831 3.788 0.000) 3.878 3.860 ( -0.307 1.537 0.000) 1.567 4.029 ( 3.918 -3.514 0.000) 5.263 4.106 ( -3.206 -2.512 0.000) 4.072 4.129 ( 3.059 2.320 0.000) 3.839 4.179 ( -0.870 3.547 0.000) 3.652 4.255 ( 0.337 -0.220 0.000) 0.402 4.290 ( -1.788 -2.488 0.000) 3.064 4.409 ( 0.029 1.742 0.000) 1.743 4.425 ( -1.124 1.812 0.000) 2.132 4.460 ( -0.589 2.070 0.000) 2.153 4.468 ( -1.213 0.850 0.000) 1.481 4.506 ( 3.663 1.343 0.000) 3.901 4.527 ( 0.888 -1.213 0.000) 1.503 4.548 ( 0.025 -1.391 0.000) 1.391 4.559 ( 2.195 -0.769 0.000) 2.326 4.581 ( -2.216 2.091 0.000) 3.047 4.625 ( -3.640 0.648 0.000) 3.697 4.745 ( 0.943 -2.895 0.000) 3.045 4.765 ( -0.498 -2.556 0.000) 2.604 6.612 ( 0.391 0.815 0.000) 0.904 6.621 ( -0.344 0.687 0.000) 0.768 6.669 ( 0.188 -0.582 0.000) 0.612 6.673 ( -0.183 -0.591 0.000) 0.619 12.315 ( 1.524 1.971 0.000) 2.491 12.330 ( -0.340 1.927 0.000) 1.957 12.366 ( 1.535 -0.340 0.000) 1.573 12.409 ( -2.180 0.260 0.000) 2.196 12.503 ( -0.522 4.158 0.000) 4.191 12.523 ( -1.904 2.690 0.000) 3.295 12.631 ( 0.267 0.053 0.000) 0.272 12.637 ( -0.183 -0.872 0.000) 0.891 12.663 ( 0.685 1.684 0.000) 1.818 12.679 ( -0.545 1.573 0.000) 1.665 12.957 ( 1.170 -4.908 0.000) 5.046 12.971 ( 0.123 -6.059 0.000) 6.060 ======================= Grid point 10 (7/27) ======================= q-point: ( 0.00 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.514 ( 0.000 13.811 0.000) 13.811 0.675 ( 0.000 16.711 0.000) 16.711 0.751 ( 0.000 -11.387 0.000) 11.387 0.917 ( 0.000 2.818 0.000) 2.818 0.946 ( 0.000 -10.089 0.000) 10.089 1.011 ( 0.000 -6.761 0.000) 6.761 1.081 ( 0.000 16.486 0.000) 16.486 1.215 ( 0.000 -0.917 0.000) 0.917 1.259 ( 0.000 -0.142 0.000) 0.142 1.264 ( 0.000 0.314 0.000) 0.314 1.276 ( 0.000 5.732 0.000) 5.732 1.369 ( 0.000 0.553 0.000) 0.553 1.391 ( 0.000 -2.145 0.000) 2.145 1.398 ( 0.000 -1.821 0.000) 1.821 1.470 ( 0.000 2.973 0.000) 2.973 1.525 ( 0.000 -0.255 0.000) 0.255 1.569 ( 0.000 -2.998 0.000) 2.998 1.605 ( 0.000 5.037 0.000) 5.037 1.621 ( 0.000 -13.424 0.000) 13.424 1.664 ( 0.000 -0.198 0.000) 0.198 1.710 ( 0.000 3.451 0.000) 3.451 1.761 ( 0.000 -3.786 0.000) 3.786 1.863 ( 0.000 5.374 0.000) 5.374 1.949 ( 0.000 -2.110 0.000) 2.110 2.135 ( 0.000 3.608 0.000) 3.608 2.215 ( 0.000 -4.946 0.000) 4.946 2.369 ( 0.000 2.311 0.000) 2.311 2.395 ( 0.000 0.256 0.000) 0.256 2.404 ( 0.000 -0.592 0.000) 0.592 2.418 ( 0.000 6.794 0.000) 6.794 2.451 ( 0.000 -5.186 0.000) 5.186 2.557 ( 0.000 -7.827 0.000) 7.827 2.667 ( 0.000 3.211 0.000) 3.211 2.725 ( 0.000 -1.517 0.000) 1.517 2.734 ( 0.000 2.989 0.000) 2.989 2.774 ( 0.000 -0.530 0.000) 0.530 2.854 ( 0.000 0.129 0.000) 0.129 2.867 ( 0.000 -0.572 0.000) 0.572 2.890 ( 0.000 -2.393 0.000) 2.393 2.898 ( 0.000 -2.787 0.000) 2.787 2.951 ( 0.000 2.087 0.000) 2.087 2.975 ( 0.000 -0.016 0.000) 0.016 2.975 ( 0.000 -0.213 0.000) 0.213 3.003 ( 0.000 0.431 0.000) 0.431 3.052 ( 0.000 -2.627 0.000) 2.627 3.075 ( 0.000 -0.934 0.000) 0.934 3.179 ( 0.000 -0.987 0.000) 0.987 3.185 ( 0.000 -2.005 0.000) 2.005 3.194 ( 0.000 4.048 0.000) 4.048 3.233 ( 0.000 1.354 0.000) 1.354 3.259 ( 0.000 0.860 0.000) 0.860 3.321 ( 0.000 -4.166 0.000) 4.166 3.383 ( 0.000 2.455 0.000) 2.455 3.418 ( 0.000 -1.210 0.000) 1.210 3.562 ( 0.000 3.559 0.000) 3.559 3.630 ( 0.000 -1.730 0.000) 1.730 3.651 ( 0.000 0.702 0.000) 0.702 3.699 ( 0.000 -2.777 0.000) 2.777 3.810 ( 0.000 3.372 0.000) 3.372 3.833 ( 0.000 0.962 0.000) 0.962 3.850 ( 0.000 -0.444 0.000) 0.444 3.851 ( 0.000 -0.154 0.000) 0.154 3.949 ( 0.000 3.235 0.000) 3.235 4.018 ( 0.000 -3.986 0.000) 3.986 4.192 ( 0.000 1.576 0.000) 1.576 4.212 ( 0.000 -0.289 0.000) 0.289 4.257 ( 0.000 4.186 0.000) 4.186 4.311 ( 0.000 -1.780 0.000) 1.780 4.449 ( 0.000 0.540 0.000) 0.540 4.462 ( 0.000 -1.121 0.000) 1.121 4.467 ( 0.000 2.363 0.000) 2.363 4.485 ( 0.000 0.732 0.000) 0.732 4.505 ( 0.000 -0.679 0.000) 0.679 4.523 ( 0.000 0.109 0.000) 0.109 4.525 ( 0.000 -0.055 0.000) 0.055 4.542 ( 0.000 -4.530 0.000) 4.530 4.653 ( 0.000 2.502 0.000) 2.502 4.684 ( 0.000 4.344 0.000) 4.344 4.704 ( 0.000 -3.058 0.000) 3.058 4.753 ( 0.000 -2.987 0.000) 2.987 6.624 ( 0.000 1.193 0.000) 1.193 6.636 ( 0.000 0.841 0.000) 0.841 6.646 ( 0.000 -1.114 0.000) 1.114 6.653 ( 0.000 -0.929 0.000) 0.929 12.304 ( 0.000 2.165 0.000) 2.165 12.321 ( 0.000 0.182 0.000) 0.182 12.391 ( 0.000 1.573 0.000) 1.573 12.421 ( 0.000 -1.484 0.000) 1.484 12.618 ( 0.000 1.689 0.000) 1.689 12.640 ( 0.000 -0.441 0.000) 0.441 12.640 ( 0.000 3.327 0.000) 3.327 12.647 ( 0.000 0.357 0.000) 0.357 12.731 ( 0.000 5.079 0.000) 5.079 12.734 ( 0.000 -0.478 0.000) 0.478 12.803 ( 0.000 -5.635 0.000) 5.635 12.840 ( 0.000 -6.076 0.000) 6.076 ======================= Grid point 11 (8/27) ======================= q-point: ( 0.20 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( 8.083 11.880 0.000) 14.369 0.677 ( 2.998 13.450 0.000) 13.780 0.825 ( 6.375 -10.628 0.000) 12.394 0.926 ( -0.592 -12.686 0.000) 12.700 0.957 ( 2.849 2.015 0.000) 3.489 1.033 ( 1.860 -5.285 0.000) 5.603 1.169 ( 2.940 8.905 0.000) 9.378 1.234 ( 1.872 -0.409 0.000) 1.916 1.235 ( -2.403 0.359 0.000) 2.430 1.271 ( 0.023 -2.381 0.000) 2.381 1.314 ( 2.865 8.511 0.000) 8.980 1.339 ( -6.229 6.626 0.000) 9.094 1.376 ( 1.131 1.682 0.000) 2.026 1.412 ( 2.032 -2.291 0.000) 3.062 1.412 ( -3.765 -1.454 0.000) 4.036 1.503 ( -2.092 -4.001 0.000) 4.515 1.533 ( 0.464 -0.630 0.000) 0.782 1.600 ( 0.456 6.095 0.000) 6.112 1.638 ( 2.430 -10.155 0.000) 10.441 1.687 ( 1.664 -2.306 0.000) 2.843 1.780 ( 2.949 2.189 0.000) 3.673 1.803 ( 3.062 -1.956 0.000) 3.634 1.856 ( -0.884 5.262 0.000) 5.336 1.932 ( -1.820 -2.057 0.000) 2.747 2.149 ( 1.648 3.598 0.000) 3.958 2.214 ( 0.522 -2.917 0.000) 2.964 2.355 ( -1.686 3.557 0.000) 3.936 2.389 ( -0.769 0.894 0.000) 1.179 2.412 ( -1.405 -1.759 0.000) 2.251 2.414 ( 1.225 -1.672 0.000) 2.073 2.455 ( 0.751 3.184 0.000) 3.271 2.564 ( -0.094 -5.523 0.000) 5.524 2.634 ( -1.800 1.434 0.000) 2.302 2.659 ( -5.567 0.039 0.000) 5.567 2.677 ( -4.929 2.504 0.000) 5.529 2.715 ( -3.594 -1.331 0.000) 3.833 2.822 ( -0.147 1.166 0.000) 1.175 2.844 ( -0.516 -0.942 0.000) 1.074 2.855 ( -1.412 -2.867 0.000) 3.196 2.875 ( -1.521 -2.737 0.000) 3.131 2.954 ( -1.169 2.614 0.000) 2.863 2.990 ( 1.338 -0.110 0.000) 1.343 2.997 ( 1.579 -0.837 0.000) 1.788 3.021 ( -1.059 -4.382 0.000) 4.509 3.049 ( 2.084 2.540 0.000) 3.286 3.099 ( 0.765 -2.803 0.000) 2.905 3.109 ( -3.882 2.056 0.000) 4.393 3.136 ( -4.838 -0.695 0.000) 4.887 3.238 ( 5.032 3.374 0.000) 6.059 3.318 ( 7.143 -4.700 0.000) 8.551 3.367 ( 5.963 4.393 0.000) 7.406 3.408 ( 2.605 0.131 0.000) 2.608 3.422 ( 1.176 -0.721 0.000) 1.379 3.427 ( 4.242 -1.726 0.000) 4.580 3.536 ( -2.149 3.011 0.000) 3.699 3.599 ( -2.066 -2.643 0.000) 3.355 3.645 ( -0.266 1.239 0.000) 1.267 3.698 ( -0.372 -3.602 0.000) 3.621 3.803 ( -1.649 2.645 0.000) 3.117 3.829 ( -1.832 -0.185 0.000) 1.842 3.863 ( 1.341 0.696 0.000) 1.511 3.885 ( 2.849 -1.806 0.000) 3.373 3.935 ( -0.671 4.499 0.000) 4.549 4.029 ( 1.158 -5.155 0.000) 5.283 4.169 ( -0.584 3.488 0.000) 3.537 4.234 ( 0.744 -3.128 0.000) 3.216 4.250 ( -0.514 3.191 0.000) 3.232 4.286 ( -1.935 -0.946 0.000) 2.154 4.446 ( 0.226 1.873 0.000) 1.886 4.474 ( 0.171 2.192 0.000) 2.199 4.481 ( 0.104 0.759 0.000) 0.766 4.482 ( 1.151 -1.769 0.000) 2.110 4.511 ( -0.813 0.069 0.000) 0.816 4.514 ( -0.743 -0.293 0.000) 0.798 4.515 ( 1.283 0.522 0.000) 1.385 4.552 ( -0.082 -1.349 0.000) 1.352 4.653 ( -0.233 2.756 0.000) 2.766 4.657 ( -1.275 2.222 0.000) 2.562 4.709 ( 0.229 -3.242 0.000) 3.250 4.717 ( -3.124 -3.186 0.000) 4.462 6.626 ( 0.185 1.230 0.000) 1.243 6.638 ( 0.123 0.951 0.000) 0.959 6.648 ( 0.204 -1.121 0.000) 1.139 6.657 ( 0.192 -1.067 0.000) 1.085 12.318 ( 1.360 2.086 0.000) 2.491 12.336 ( 1.178 0.061 0.000) 1.180 12.382 ( -0.518 2.305 0.000) 2.363 12.423 ( -0.183 -1.834 0.000) 1.843 12.605 ( -1.103 2.074 0.000) 2.348 12.615 ( -1.971 3.093 0.000) 3.668 12.633 ( -0.618 -0.741 0.000) 0.965 12.641 ( -0.910 -0.331 0.000) 0.968 12.718 ( -0.766 2.904 0.000) 3.003 12.733 ( 0.082 4.659 0.000) 4.660 12.812 ( 1.061 -7.050 0.000) 7.130 12.839 ( 0.012 -6.135 0.000) 6.135 ======================= Grid point 12 (9/27) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( 9.980 8.403 0.000) 13.046 0.824 ( 8.629 4.472 0.000) 9.719 0.954 ( 2.619 -8.731 0.000) 9.115 0.968 ( 2.769 -4.290 0.000) 5.106 1.007 ( 2.455 -2.034 0.000) 3.188 1.064 ( 0.844 -5.247 0.000) 5.314 1.086 ( -9.155 6.861 0.000) 11.440 1.188 ( 0.293 2.242 0.000) 2.261 1.194 ( -4.416 1.032 0.000) 4.535 1.227 ( -3.984 -2.554 0.000) 4.733 1.246 ( -1.132 -3.560 0.000) 3.736 1.282 ( -4.389 -2.280 0.000) 4.946 1.421 ( 2.013 1.564 0.000) 2.549 1.427 ( 2.464 3.492 0.000) 4.274 1.476 ( 3.164 -3.636 0.000) 4.820 1.508 ( 0.405 -3.485 0.000) 3.508 1.580 ( 3.997 6.705 0.000) 7.806 1.626 ( 0.863 6.946 0.000) 7.000 1.709 ( 3.770 -5.823 0.000) 6.937 1.728 ( 1.986 -2.934 0.000) 3.543 1.797 ( -0.993 3.152 0.000) 3.305 1.814 ( -2.844 3.646 0.000) 4.625 1.841 ( 0.201 -1.955 0.000) 1.965 1.871 ( -3.180 -2.032 0.000) 3.774 2.213 ( 3.895 4.249 0.000) 5.764 2.269 ( 4.489 -0.535 0.000) 4.521 2.293 ( -3.472 3.862 0.000) 5.193 2.369 ( -3.437 -2.525 0.000) 4.265 2.396 ( 2.259 0.739 0.000) 2.377 2.424 ( -0.264 -2.136 0.000) 2.152 2.432 ( -1.982 4.065 0.000) 4.523 2.502 ( -6.296 -2.255 0.000) 6.688 2.568 ( -0.093 4.170 0.000) 4.171 2.591 ( -2.314 4.268 0.000) 4.855 2.645 ( 1.479 -3.653 0.000) 3.941 2.668 ( -0.944 -3.381 0.000) 3.510 2.838 ( 0.781 -1.533 0.000) 1.720 2.840 ( 0.064 -1.741 0.000) 1.743 2.844 ( 0.057 -2.000 0.000) 2.001 2.853 ( -0.532 -2.270 0.000) 2.332 2.945 ( 0.928 2.959 0.000) 3.101 2.993 ( -2.357 0.895 0.000) 2.521 3.013 ( 0.508 -4.049 0.000) 4.080 3.027 ( 0.265 -2.331 0.000) 2.346 3.052 ( 0.005 1.779 0.000) 1.779 3.068 ( -0.400 0.940 0.000) 1.021 3.077 ( -0.438 -0.538 0.000) 0.694 3.094 ( -0.967 -1.326 0.000) 1.641 3.350 ( 4.967 5.725 0.000) 7.579 3.421 ( 2.567 0.449 0.000) 2.606 3.430 ( -1.430 4.827 0.000) 5.035 3.466 ( 3.338 -2.410 0.000) 4.117 3.470 ( -1.782 1.362 0.000) 2.243 3.486 ( 0.631 1.420 0.000) 1.554 3.491 ( 3.222 -3.389 0.000) 4.677 3.558 ( -2.578 -4.214 0.000) 4.940 3.664 ( 2.376 -0.172 0.000) 2.382 3.691 ( 0.594 -2.819 0.000) 2.881 3.731 ( -3.939 1.004 0.000) 4.065 3.754 ( -4.304 -1.068 0.000) 4.434 3.900 ( 1.816 2.748 0.000) 3.294 3.928 ( -0.562 5.024 0.000) 5.055 3.960 ( 3.708 -3.674 0.000) 5.220 4.026 ( -1.927 -5.356 0.000) 5.692 4.188 ( 2.046 3.436 0.000) 3.999 4.232 ( -1.649 1.936 0.000) 2.543 4.244 ( 0.348 -2.578 0.000) 2.601 4.252 ( -0.622 -0.379 0.000) 0.728 4.461 ( 0.749 3.515 0.000) 3.594 4.466 ( -0.271 1.924 0.000) 1.943 4.485 ( -0.192 1.035 0.000) 1.052 4.491 ( 0.176 -0.298 0.000) 0.346 4.503 ( -0.133 -1.320 0.000) 1.327 4.521 ( -1.935 2.381 0.000) 3.068 4.527 ( 2.125 -2.737 0.000) 3.465 4.557 ( 1.313 0.422 0.000) 1.379 4.626 ( -2.407 0.644 0.000) 2.492 4.635 ( -1.461 3.527 0.000) 3.817 4.677 ( 1.012 -4.001 0.000) 4.126 4.704 ( -0.879 -3.759 0.000) 3.861 6.632 ( 0.331 1.218 0.000) 1.263 6.638 ( -0.178 1.072 0.000) 1.087 6.653 ( 0.249 -1.073 0.000) 1.102 6.658 ( -0.113 -1.008 0.000) 1.014 12.352 ( 1.371 1.686 0.000) 2.173 12.368 ( 1.739 -0.023 0.000) 1.740 12.372 ( -0.565 2.301 0.000) 2.370 12.405 ( -1.448 -1.046 0.000) 1.786 12.577 ( -1.012 3.439 0.000) 3.584 12.579 ( -1.000 2.889 0.000) 3.057 12.619 ( -0.473 -1.382 0.000) 1.461 12.619 ( -0.623 -1.237 0.000) 1.385 12.719 ( 0.558 4.536 0.000) 4.570 12.730 ( -0.392 4.528 0.000) 4.545 12.836 ( 0.797 -7.699 0.000) 7.740 12.842 ( 0.144 -6.897 0.000) 6.899 ======================= Grid point 25 (10/27) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.300 ( 0.000 0.000 14.122) 14.122 0.328 ( 0.000 0.000 15.412) 15.412 0.558 ( 0.000 0.000 25.132) 25.132 0.935 ( 0.000 0.000 -3.589) 3.589 1.000 ( 0.000 0.000 2.326) 2.326 1.062 ( 0.000 0.000 -5.782) 5.782 1.166 ( 0.000 0.000 -0.225) 0.225 1.220 ( 0.000 0.000 1.719) 1.719 1.280 ( 0.000 0.000 3.547) 3.547 1.300 ( 0.000 0.000 -2.477) 2.477 1.323 ( 0.000 0.000 -2.212) 2.212 1.365 ( 0.000 0.000 2.293) 2.293 1.378 ( 0.000 0.000 3.093) 3.093 1.391 ( 0.000 0.000 4.573) 4.573 1.421 ( 0.000 0.000 -3.742) 3.742 1.540 ( 0.000 0.000 1.481) 1.481 1.577 ( 0.000 0.000 3.339) 3.339 1.611 ( 0.000 0.000 4.578) 4.578 1.634 ( 0.000 0.000 -1.806) 1.806 1.654 ( 0.000 0.000 2.736) 2.736 1.687 ( 0.000 0.000 2.018) 2.018 1.752 ( 0.000 0.000 -4.067) 4.067 1.809 ( 0.000 0.000 -0.980) 0.980 1.917 ( 0.000 0.000 -8.493) 8.493 2.160 ( 0.000 0.000 6.446) 6.446 2.213 ( 0.000 0.000 0.078) 0.078 2.323 ( 0.000 0.000 5.423) 5.423 2.380 ( 0.000 0.000 -2.268) 2.268 2.401 ( 0.000 0.000 0.340) 0.340 2.437 ( 0.000 0.000 2.848) 2.848 2.586 ( 0.000 0.000 -5.480) 5.480 2.616 ( 0.000 0.000 -0.218) 0.218 2.620 ( 0.000 0.000 -2.353) 2.353 2.684 ( 0.000 0.000 2.170) 2.170 2.719 ( 0.000 0.000 -3.046) 3.046 2.727 ( 0.000 0.000 0.045) 0.045 2.873 ( 0.000 0.000 0.094) 0.094 2.932 ( 0.000 0.000 -2.271) 2.271 2.959 ( 0.000 0.000 0.450) 0.450 2.983 ( 0.000 0.000 3.880) 3.880 3.012 ( 0.000 0.000 2.030) 2.030 3.045 ( 0.000 0.000 0.748) 0.748 3.047 ( 0.000 0.000 0.854) 0.854 3.047 ( 0.000 0.000 1.106) 1.106 3.086 ( 0.000 0.000 2.305) 2.305 3.141 ( 0.000 0.000 -3.588) 3.588 3.167 ( 0.000 0.000 3.605) 3.605 3.177 ( 0.000 0.000 -1.330) 1.330 3.185 ( 0.000 0.000 -3.934) 3.934 3.258 ( 0.000 0.000 -1.951) 1.951 3.308 ( 0.000 0.000 -5.423) 5.423 3.314 ( 0.000 0.000 0.133) 0.133 3.372 ( 0.000 0.000 -3.860) 3.860 3.404 ( 0.000 0.000 -3.205) 3.205 3.458 ( 0.000 0.000 -2.099) 2.099 3.658 ( 0.000 0.000 2.267) 2.267 3.696 ( 0.000 0.000 -3.499) 3.499 3.716 ( 0.000 0.000 2.266) 2.266 3.727 ( 0.000 0.000 0.785) 0.785 3.739 ( 0.000 0.000 -0.209) 0.209 3.835 ( 0.000 0.000 2.283) 2.283 3.842 ( 0.000 0.000 -1.896) 1.896 4.037 ( 0.000 0.000 -5.204) 5.204 4.075 ( 0.000 0.000 1.173) 1.173 4.083 ( 0.000 0.000 -0.662) 0.662 4.200 ( 0.000 0.000 -1.532) 1.532 4.210 ( 0.000 0.000 1.536) 1.536 4.303 ( 0.000 0.000 -2.342) 2.342 4.435 ( 0.000 0.000 0.835) 0.835 4.493 ( 0.000 0.000 1.574) 1.574 4.510 ( 0.000 0.000 -1.224) 1.224 4.519 ( 0.000 0.000 0.925) 0.925 4.524 ( 0.000 0.000 3.026) 3.026 4.540 ( 0.000 0.000 1.434) 1.434 4.545 ( 0.000 0.000 1.420) 1.420 4.552 ( 0.000 0.000 0.226) 0.226 4.552 ( 0.000 0.000 0.450) 0.450 4.627 ( 0.000 0.000 0.246) 0.246 4.672 ( 0.000 0.000 1.746) 1.746 4.770 ( 0.000 0.000 -0.943) 0.943 6.602 ( 0.000 0.000 0.372) 0.372 6.620 ( 0.000 0.000 0.021) 0.021 6.669 ( 0.000 0.000 0.021) 0.021 6.673 ( 0.000 0.000 -0.080) 0.080 12.199 ( 0.000 0.000 -2.219) 2.219 12.253 ( 0.000 0.000 -3.394) 3.394 12.397 ( 0.000 0.000 2.444) 2.444 12.458 ( 0.000 0.000 1.048) 1.048 12.459 ( 0.000 0.000 1.281) 1.281 12.532 ( 0.000 0.000 0.950) 0.950 12.560 ( 0.000 0.000 -0.865) 0.865 12.648 ( 0.000 0.000 -1.206) 1.206 12.684 ( 0.000 0.000 1.959) 1.959 12.800 ( 0.000 0.000 -0.844) 0.844 12.997 ( 0.000 0.000 1.991) 1.991 13.093 ( 0.000 0.000 -0.564) 0.564 ======================= Grid point 26 (11/27) ======================= q-point: ( 0.20 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.466 ( 10.986 0.000 11.018) 15.560 0.529 ( 14.310 0.000 8.356) 16.571 0.805 ( 19.042 0.000 14.657) 24.029 1.019 ( 1.351 0.000 0.335) 1.392 1.056 ( 9.036 0.000 -3.235) 9.597 1.067 ( -1.075 0.000 -2.134) 2.389 1.115 ( -2.072 0.000 -0.676) 2.179 1.184 ( -4.636 0.000 -1.970) 5.037 1.252 ( -2.508 0.000 -0.786) 2.629 1.314 ( 2.001 0.000 2.233) 2.999 1.332 ( -1.127 0.000 1.059) 1.546 1.340 ( -1.004 0.000 0.986) 1.407 1.342 ( 0.312 0.000 6.649) 6.656 1.454 ( 4.983 0.000 -0.681) 5.029 1.457 ( 2.265 0.000 0.386) 2.298 1.535 ( 1.062 0.000 2.783) 2.978 1.552 ( -3.208 0.000 2.878) 4.310 1.632 ( -1.023 0.000 0.051) 1.024 1.632 ( -0.829 0.000 2.567) 2.697 1.703 ( 5.207 0.000 0.094) 5.208 1.735 ( 1.138 0.000 0.924) 1.466 1.755 ( 2.216 0.000 -1.350) 2.594 1.807 ( -0.131 0.000 -1.771) 1.776 1.890 ( -2.025 0.000 -7.494) 7.763 2.150 ( -0.595 0.000 5.343) 5.376 2.216 ( 0.568 0.000 1.092) 1.230 2.285 ( -2.810 0.000 5.353) 6.045 2.397 ( 1.047 0.000 -1.597) 1.910 2.419 ( 1.163 0.000 -0.918) 1.481 2.429 ( -0.559 0.000 2.860) 2.914 2.494 ( -6.232 0.000 -3.739) 7.268 2.557 ( -4.471 0.000 0.252) 4.478 2.599 ( -3.746 0.000 -1.185) 3.929 2.601 ( -4.193 0.000 2.390) 4.827 2.679 ( -3.187 0.000 -0.783) 3.281 2.776 ( -7.401 0.000 0.223) 7.405 2.796 ( 3.369 0.000 -5.206) 6.201 2.922 ( -1.411 0.000 2.430) 2.810 2.942 ( -1.015 0.000 1.229) 1.594 2.958 ( -3.715 0.000 -3.879) 5.371 2.959 ( 0.756 0.000 -2.162) 2.290 3.001 ( -2.597 0.000 4.143) 4.890 3.022 ( 0.813 0.000 2.120) 2.271 3.055 ( -2.228 0.000 0.990) 2.438 3.087 ( 0.509 0.000 2.176) 2.235 3.121 ( 1.213 0.000 3.082) 3.312 3.131 ( -2.042 0.000 -2.529) 3.251 3.139 ( 1.205 0.000 0.456) 1.289 3.197 ( 3.138 0.000 -0.876) 3.258 3.285 ( -2.162 0.000 0.420) 2.202 3.309 ( -2.094 0.000 -5.262) 5.664 3.371 ( 7.361 0.000 -3.605) 8.196 3.372 ( 2.319 0.000 -3.250) 3.993 3.470 ( 3.912 0.000 -5.170) 6.483 3.568 ( 5.653 0.000 -0.570) 5.681 3.604 ( -3.525 0.000 3.395) 4.894 3.670 ( 0.213 0.000 1.070) 1.092 3.748 ( 1.687 0.000 0.351) 1.723 3.758 ( -0.784 0.000 0.481) 0.919 3.764 ( 1.175 0.000 -0.600) 1.319 3.835 ( -2.169 0.000 -0.667) 2.269 3.846 ( 0.069 0.000 -1.756) 1.758 4.032 ( 4.948 0.000 0.312) 4.958 4.068 ( -0.374 0.000 1.120) 1.181 4.102 ( -1.993 0.000 1.309) 2.385 4.178 ( -1.929 0.000 -1.341) 2.349 4.260 ( 0.675 0.000 -1.752) 1.878 4.298 ( 4.872 0.000 -1.922) 5.237 4.423 ( -0.984 0.000 0.853) 1.302 4.443 ( -3.269 0.000 0.767) 3.358 4.468 ( -2.425 0.000 0.084) 2.426 4.486 ( -1.670 0.000 2.797) 3.258 4.520 ( -1.342 0.000 1.743) 2.200 4.540 ( 1.081 0.000 0.152) 1.092 4.542 ( -1.107 0.000 0.063) 1.109 4.564 ( 0.684 0.000 0.916) 1.143 4.568 ( 0.939 0.000 -0.096) 0.944 4.677 ( 0.015 0.000 1.141) 1.141 4.727 ( 3.029 0.000 -1.221) 3.266 4.786 ( 0.593 0.000 -0.807) 1.002 6.603 ( 0.145 0.000 0.410) 0.435 6.620 ( -0.026 0.000 0.023) 0.035 6.671 ( 0.155 0.000 0.028) 0.157 6.678 ( 0.094 0.000 -0.429) 0.439 12.218 ( 1.979 0.000 -2.552) 3.230 12.274 ( 1.125 0.000 -3.942) 4.100 12.372 ( -2.150 0.000 0.627) 2.240 12.445 ( -1.571 0.000 -0.824) 1.774 12.446 ( -0.402 0.000 0.987) 1.065 12.536 ( -1.634 0.000 -1.027) 1.930 12.572 ( 2.459 0.000 0.894) 2.616 12.654 ( 0.371 0.000 -0.935) 1.006 12.666 ( -1.044 0.000 2.326) 2.550 12.757 ( -2.948 0.000 3.044) 4.238 13.003 ( 0.830 0.000 2.012) 2.176 13.053 ( -0.991 0.000 1.446) 1.753 ======================= Grid point 27 (12/27) ======================= q-point: ( 0.40 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.716 ( 11.963 0.000 6.824) 13.772 0.820 ( 10.814 0.000 3.021) 11.228 0.967 ( -10.691 0.000 2.464) 10.972 0.967 ( -4.544 0.000 0.281) 4.553 1.068 ( 1.939 0.000 -0.394) 1.979 1.127 ( -0.757 0.000 -2.514) 2.625 1.206 ( 12.705 0.000 3.243) 13.112 1.211 ( 0.719 0.000 3.338) 3.414 1.276 ( -3.711 0.000 2.385) 4.411 1.296 ( 9.919 0.000 2.081) 10.135 1.332 ( -0.726 0.000 -2.843) 2.934 1.343 ( 1.735 0.000 0.766) 1.897 1.417 ( 4.175 0.000 3.687) 5.570 1.430 ( -5.963 0.000 1.180) 6.078 1.520 ( 4.023 0.000 3.392) 5.262 1.565 ( 4.382 0.000 -1.463) 4.620 1.566 ( -0.255 0.000 2.377) 2.391 1.592 ( -1.594 0.000 1.156) 1.969 1.630 ( -0.980 0.000 0.678) 1.192 1.658 ( -6.752 0.000 2.386) 7.162 1.782 ( 2.094 0.000 0.604) 2.179 1.809 ( 0.908 0.000 -3.345) 3.466 1.815 ( 0.213 0.000 1.618) 1.632 1.848 ( -1.950 0.000 -4.329) 4.748 2.167 ( 3.469 0.000 2.271) 4.146 2.228 ( 0.099 0.000 3.136) 3.137 2.236 ( -1.166 0.000 4.353) 4.507 2.314 ( -9.196 0.000 -0.007) 9.196 2.418 ( 1.077 0.000 -1.528) 1.869 2.433 ( -0.011 0.000 -1.466) 1.466 2.448 ( 2.951 0.000 1.906) 3.513 2.485 ( -1.272 0.000 1.225) 1.766 2.514 ( -3.436 0.000 2.089) 4.021 2.521 ( -2.825 0.000 -0.460) 2.862 2.641 ( -0.065 0.000 -2.762) 2.763 2.679 ( -2.894 0.000 -2.777) 4.011 2.852 ( 2.043 0.000 -7.358) 7.636 2.895 ( -2.238 0.000 -6.717) 7.080 2.897 ( 0.349 0.000 2.528) 2.552 2.922 ( -0.870 0.000 1.560) 1.787 2.955 ( -1.085 0.000 0.958) 1.448 2.973 ( -3.077 0.000 -1.114) 3.273 3.034 ( 3.543 0.000 -1.753) 3.953 3.046 ( 1.386 0.000 1.846) 2.308 3.077 ( -1.336 0.000 1.326) 1.883 3.104 ( -1.992 0.000 -2.085) 2.883 3.142 ( 1.379 0.000 2.757) 3.082 3.160 ( -0.076 0.000 2.938) 2.939 3.246 ( -1.049 0.000 -3.077) 3.251 3.256 ( -2.121 0.000 -4.266) 4.764 3.307 ( 6.125 0.000 0.986) 6.204 3.429 ( -3.961 0.000 -0.335) 3.975 3.447 ( 3.651 0.000 -1.557) 3.969 3.503 ( -1.032 0.000 -3.246) 3.406 3.615 ( 5.954 0.000 0.656) 5.990 3.661 ( 2.333 0.000 0.259) 2.347 3.672 ( 0.066 0.000 0.240) 0.249 3.727 ( 0.308 0.000 1.527) 1.558 3.735 ( -3.671 0.000 -1.371) 3.918 3.782 ( -2.996 0.000 0.786) 3.097 3.802 ( 2.200 0.000 0.250) 2.214 3.836 ( -0.921 0.000 -0.800) 1.220 4.078 ( 1.539 0.000 0.299) 1.568 4.103 ( 1.986 0.000 0.542) 2.059 4.124 ( 0.936 0.000 -0.331) 0.992 4.126 ( -2.605 0.000 -0.774) 2.717 4.265 ( 2.240 0.000 0.753) 2.363 4.339 ( -3.867 0.000 1.500) 4.148 4.404 ( -0.334 0.000 0.844) 0.908 4.420 ( -1.738 0.000 0.574) 1.830 4.425 ( 2.955 0.000 -1.149) 3.171 4.476 ( -2.122 0.000 1.033) 2.360 4.495 ( 1.705 0.000 0.829) 1.896 4.526 ( -0.650 0.000 -0.926) 1.131 4.565 ( 1.061 0.000 -0.082) 1.064 4.579 ( -0.069 0.000 -0.279) 0.288 4.584 ( 1.495 0.000 3.047) 3.394 4.639 ( -2.983 0.000 2.384) 3.819 4.767 ( 1.170 0.000 -0.507) 1.275 4.785 ( -0.523 0.000 -0.498) 0.722 6.609 ( 0.334 0.000 0.371) 0.500 6.616 ( -0.319 0.000 0.154) 0.354 6.675 ( 0.159 0.000 0.018) 0.160 6.677 ( -0.086 0.000 -0.087) 0.122 12.275 ( 2.643 0.000 -1.734) 3.161 12.303 ( 1.634 0.000 -1.689) 2.351 12.326 ( -1.400 0.000 -2.185) 2.595 12.383 ( -3.831 0.000 -2.487) 4.567 12.454 ( 1.179 0.000 0.447) 1.261 12.492 ( -2.126 0.000 -0.387) 2.161 12.624 ( 2.069 0.000 0.242) 2.083 12.653 ( -0.620 0.000 -0.404) 0.740 12.661 ( 0.776 0.000 1.648) 1.822 12.697 ( -2.431 0.000 2.084) 3.201 13.028 ( 1.220 0.000 1.703) 2.095 13.046 ( -0.345 0.000 1.082) 1.135 ======================= Grid point 30 (13/27) ======================= q-point: ( 0.00 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.441 ( 0.000 12.489 7.786) 14.717 0.507 ( 0.000 10.947 14.343) 18.043 0.716 ( 0.000 15.859 11.500) 19.590 0.906 ( 0.000 0.500 0.930) 1.056 0.969 ( 0.000 -3.958 4.415) 5.930 1.098 ( 0.000 3.948 -6.144) 7.303 1.133 ( 0.000 -3.849 -0.885) 3.949 1.197 ( 0.000 -6.324 4.075) 7.523 1.226 ( 0.000 -1.477 0.045) 1.477 1.311 ( 0.000 -3.926 1.512) 4.207 1.323 ( 0.000 -1.443 2.605) 2.978 1.333 ( 0.000 -0.368 -1.734) 1.773 1.334 ( 0.000 2.184 -2.805) 3.555 1.446 ( 0.000 5.273 3.793) 6.495 1.499 ( 0.000 1.697 -3.654) 4.029 1.537 ( 0.000 -3.377 3.178) 4.637 1.565 ( 0.000 -2.353 0.172) 2.359 1.572 ( 0.000 -0.167 1.453) 1.463 1.649 ( 0.000 1.230 -0.682) 1.407 1.663 ( 0.000 3.038 3.186) 4.403 1.678 ( 0.000 2.869 0.351) 2.890 1.776 ( 0.000 0.540 -1.476) 1.572 1.897 ( 0.000 5.166 -1.335) 5.336 1.907 ( 0.000 -2.580 -3.574) 4.408 2.149 ( 0.000 -0.540 5.282) 5.310 2.218 ( 0.000 -0.195 -2.667) 2.674 2.337 ( 0.000 1.857 2.636) 3.224 2.382 ( 0.000 -1.434 0.597) 1.553 2.387 ( 0.000 1.131 -0.975) 1.493 2.428 ( 0.000 -0.538 2.501) 2.558 2.574 ( 0.000 -4.177 2.127) 4.688 2.601 ( 0.000 0.966 -3.994) 4.109 2.615 ( 0.000 -0.422 -4.395) 4.415 2.694 ( 0.000 1.460 -0.192) 1.473 2.724 ( 0.000 0.078 -1.770) 1.772 2.756 ( 0.000 2.575 -2.597) 3.657 2.844 ( 0.000 -12.945 2.626) 13.208 2.891 ( 0.000 -0.808 1.510) 1.713 2.896 ( 0.000 -1.361 -3.609) 3.857 2.961 ( 0.000 -2.860 0.760) 2.959 2.980 ( 0.000 -0.181 -0.073) 0.195 2.994 ( 0.000 -4.580 0.145) 4.583 3.019 ( 0.000 -0.569 3.058) 3.111 3.029 ( 0.000 -0.427 3.371) 3.398 3.102 ( 0.000 0.712 2.221) 2.332 3.116 ( 0.000 -4.283 -3.184) 5.337 3.155 ( 0.000 0.865 -0.406) 0.956 3.181 ( 0.000 -1.453 -1.317) 1.961 3.194 ( 0.000 1.952 -1.410) 2.408 3.250 ( 0.000 -3.240 3.077) 4.468 3.266 ( 0.000 1.206 -0.265) 1.235 3.327 ( 0.000 -1.630 -4.840) 5.107 3.330 ( 0.000 1.922 0.296) 1.945 3.439 ( 0.000 1.966 -0.382) 2.003 3.479 ( 0.000 2.025 -2.109) 2.924 3.613 ( 0.000 -1.062 -1.162) 1.574 3.649 ( 0.000 -0.796 0.188) 0.818 3.731 ( 0.000 -1.476 -0.312) 1.508 3.754 ( 0.000 3.402 1.402) 3.680 3.805 ( 0.000 -1.623 -0.031) 1.624 3.844 ( 0.000 0.695 -0.907) 1.142 3.849 ( 0.000 3.863 0.262) 3.872 3.975 ( 0.000 -1.857 1.691) 2.512 4.075 ( 0.000 -1.226 -0.372) 1.281 4.148 ( 0.000 4.257 -0.757) 4.324 4.198 ( 0.000 0.156 -1.217) 1.227 4.206 ( 0.000 1.313 2.242) 2.598 4.302 ( 0.000 -0.070 -2.001) 2.002 4.427 ( 0.000 -0.878 0.087) 0.882 4.460 ( 0.000 -1.536 -0.729) 1.701 4.494 ( 0.000 -0.203 1.788) 1.800 4.499 ( 0.000 -0.495 0.537) 0.730 4.532 ( 0.000 0.068 1.823) 1.824 4.540 ( 0.000 -0.408 1.236) 1.302 4.543 ( 0.000 -0.167 1.752) 1.760 4.600 ( 0.000 3.945 0.091) 3.946 4.606 ( 0.000 2.478 -0.147) 2.482 4.642 ( 0.000 -2.902 1.869) 3.452 4.704 ( 0.000 3.313 -4.446) 5.544 4.747 ( 0.000 -2.384 -0.988) 2.581 6.609 ( 0.000 0.707 0.321) 0.776 6.623 ( 0.000 0.426 -0.008) 0.426 6.663 ( 0.000 -0.622 0.043) 0.623 6.667 ( 0.000 -0.625 -0.079) 0.630 12.214 ( 0.000 1.874 -2.613) 3.216 12.260 ( 0.000 0.650 -3.354) 3.416 12.406 ( 0.000 0.938 2.376) 2.555 12.463 ( 0.000 0.500 1.516) 1.597 12.521 ( 0.000 3.763 -3.172) 4.921 12.554 ( 0.000 1.846 -0.429) 1.895 12.579 ( 0.000 2.056 -0.469) 2.108 12.633 ( 0.000 -1.239 -1.161) 1.698 12.700 ( 0.000 1.322 1.744) 2.189 12.778 ( 0.000 -2.137 -0.321) 2.161 12.966 ( 0.000 -3.058 2.505) 3.953 13.015 ( 0.000 -5.831 3.895) 7.012 ======================= Grid point 31 (14/27) ======================= q-point: ( 0.20 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.512 ( 8.557 6.614 7.266) 13.029 0.616 ( 9.111 6.883 12.075) 16.619 0.901 ( 10.802 3.611 1.027) 11.436 0.978 ( 3.977 1.467 2.542) 4.942 1.023 ( 4.250 -0.772 3.503) 5.562 1.081 ( 2.006 0.291 -1.207) 2.359 1.144 ( 0.209 0.079 -0.747) 0.780 1.198 ( -0.984 -2.022 1.531) 2.721 1.228 ( -4.299 -0.142 -0.165) 4.305 1.285 ( 1.686 -1.379 0.266) 2.195 1.314 ( -0.078 -1.629 1.773) 2.409 1.336 ( 1.613 0.815 1.883) 2.610 1.346 ( 0.526 -0.779 0.780) 1.222 1.419 ( -1.156 -0.847 0.934) 1.711 1.504 ( 0.858 3.561 0.080) 3.664 1.524 ( 0.296 -2.692 4.518) 5.267 1.549 ( -1.575 -1.606 1.553) 2.733 1.580 ( -0.613 -3.533 -0.258) 3.595 1.657 ( 0.292 2.907 -1.858) 3.462 1.709 ( 3.064 3.225 -0.759) 4.512 1.722 ( 2.365 -1.000 0.370) 2.595 1.772 ( 0.654 2.867 0.792) 3.046 1.885 ( -1.107 1.815 -2.432) 3.230 1.901 ( -0.347 0.610 -1.729) 1.866 2.146 ( 0.039 0.230 4.194) 4.201 2.218 ( 0.463 0.254 -0.447) 0.692 2.313 ( -1.836 2.702 3.447) 4.749 2.378 ( 0.415 -1.221 -0.793) 1.514 2.418 ( 0.016 0.213 0.911) 0.935 2.429 ( 0.761 -0.347 0.610) 1.036 2.509 ( -5.201 -0.459 -0.735) 5.272 2.552 ( -4.177 0.303 -1.975) 4.631 2.563 ( -2.782 -0.816 0.024) 2.899 2.635 ( -3.978 1.099 -1.504) 4.392 2.697 ( -2.663 0.764 -1.376) 3.093 2.727 ( -4.238 -1.353 -1.164) 4.598 2.842 ( 1.185 -2.602 1.000) 3.029 2.879 ( -0.497 -0.341 -1.060) 1.219 2.891 ( -0.598 -4.827 -2.586) 5.509 2.923 ( -1.773 -3.570 -0.036) 3.986 2.954 ( -0.952 -0.029 -0.137) 0.962 2.974 ( -1.218 -0.420 1.721) 2.150 3.003 ( 0.485 -0.443 1.456) 1.597 3.055 ( 0.737 -0.724 2.170) 2.404 3.080 ( -0.987 -2.337 0.183) 2.544 3.116 ( -0.024 0.033 -0.315) 0.318 3.126 ( -0.254 0.206 1.745) 1.775 3.165 ( -1.029 -0.614 0.466) 1.286 3.188 ( -0.324 2.129 -0.655) 2.251 3.293 ( 4.637 -1.258 -1.614) 5.068 3.341 ( 1.005 1.543 -4.855) 5.193 3.363 ( 1.728 2.284 0.105) 2.866 3.383 ( 1.506 0.753 -5.023) 5.298 3.433 ( 5.013 -2.574 -1.678) 5.880 3.565 ( 2.024 -2.194 2.745) 4.055 3.595 ( -0.555 1.148 -0.726) 1.468 3.626 ( 0.541 -1.928 -1.740) 2.653 3.734 ( -0.286 -3.113 -1.622) 3.522 3.766 ( 0.689 2.968 2.056) 3.676 3.836 ( -0.872 1.023 0.327) 1.383 3.852 ( 1.192 0.408 -0.627) 1.407 3.864 ( -0.435 5.308 0.586) 5.358 3.972 ( 1.551 -3.877 1.890) 4.584 4.074 ( 1.759 0.331 -0.034) 1.791 4.156 ( -1.841 -1.192 -0.271) 2.210 4.177 ( -0.151 4.552 0.403) 4.573 4.257 ( 0.916 -0.519 -1.249) 1.634 4.294 ( 2.117 -0.550 -0.942) 2.382 4.415 ( -0.724 -0.164 0.290) 0.797 4.445 ( -1.702 0.173 0.366) 1.749 4.480 ( -1.252 0.536 0.769) 1.564 4.495 ( -2.034 1.600 1.058) 2.796 4.520 ( -0.427 -0.300 0.748) 0.912 4.525 ( 0.881 -0.678 1.086) 1.554 4.546 ( 0.770 -0.671 1.350) 1.693 4.559 ( -1.446 1.916 1.026) 2.611 4.601 ( -0.497 1.866 -0.096) 1.933 4.673 ( 0.580 -1.335 1.110) 1.830 4.719 ( 0.712 -0.907 -1.898) 2.221 4.764 ( 0.418 -2.213 -0.940) 2.440 6.610 ( 0.169 0.738 0.357) 0.837 6.624 ( 0.057 0.487 0.023) 0.490 6.665 ( 0.176 -0.600 0.046) 0.627 6.671 ( 0.168 -0.661 -0.270) 0.733 12.238 ( 2.146 2.023 -2.781) 4.054 12.274 ( 1.210 0.428 -3.067) 3.325 12.381 ( -1.951 1.010 1.216) 2.511 12.441 ( -1.903 0.255 -0.344) 1.950 12.498 ( -1.221 3.608 -1.631) 4.144 12.549 ( -1.288 1.178 -1.395) 2.234 12.587 ( 1.069 1.191 -0.530) 1.686 12.640 ( 0.248 -1.346 -1.005) 1.699 12.689 ( -0.375 2.231 2.463) 3.344 12.766 ( -1.812 0.702 2.423) 3.105 12.967 ( 0.493 -3.810 2.279) 4.467 12.993 ( -0.697 -5.422 2.893) 6.185 ======================= Grid point 32 (15/27) ======================= q-point: ( 0.40 0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.743 ( 11.356 2.761 4.198) 12.418 0.845 ( 9.826 2.273 5.423) 11.451 0.952 ( -4.090 0.542 -0.655) 4.178 1.019 ( -7.515 4.057 3.388) 9.187 1.061 ( 0.998 -2.628 -1.036) 2.996 1.077 ( 1.562 -3.193 -2.863) 4.564 1.172 ( 3.890 -3.011 3.848) 6.246 1.197 ( -0.527 -1.355 0.060) 1.455 1.236 ( -1.547 -3.272 2.579) 4.444 1.277 ( -0.961 0.615 3.824) 3.991 1.346 ( 3.369 -3.019 3.418) 5.670 1.389 ( 2.387 -3.057 1.940) 4.336 1.397 ( 5.428 3.842 0.221) 6.654 1.448 ( 2.800 -4.074 1.356) 5.127 1.504 ( -0.731 4.558 1.140) 4.755 1.518 ( 0.314 -0.215 -0.693) 0.791 1.532 ( -2.390 -1.273 0.596) 2.773 1.564 ( -0.304 -3.429 1.776) 3.873 1.662 ( 0.487 2.998 -2.422) 3.885 1.709 ( -2.373 2.723 -1.563) 3.936 1.771 ( 2.676 0.633 0.570) 2.808 1.809 ( 1.001 1.665 2.612) 3.255 1.861 ( -0.903 1.638 -0.963) 2.104 1.885 ( -1.377 0.856 0.141) 1.627 2.164 ( 2.202 0.937 1.249) 2.700 2.228 ( -1.257 0.269 0.245) 1.309 2.287 ( 0.227 3.197 3.381) 4.659 2.337 ( -4.471 2.435 1.636) 5.348 2.409 ( 1.167 -0.123 0.079) 1.176 2.420 ( 0.144 -1.536 -1.077) 1.881 2.452 ( -1.210 -0.444 -0.258) 1.314 2.481 ( -2.631 -0.633 -1.486) 3.087 2.519 ( -0.625 2.205 0.700) 2.396 2.541 ( -3.058 1.490 0.882) 3.515 2.657 ( -0.704 0.947 -1.992) 2.316 2.667 ( -1.299 -1.051 -2.347) 2.881 2.860 ( 0.720 -1.377 -2.831) 3.230 2.876 ( -0.433 -1.895 -2.435) 3.116 2.889 ( 0.967 -1.070 -1.071) 1.797 2.907 ( -0.917 -2.201 -1.614) 2.879 2.929 ( -0.630 0.854 0.050) 1.063 2.952 ( -1.213 -1.291 2.100) 2.748 3.031 ( 1.943 -0.396 -0.899) 2.177 3.050 ( 0.200 -0.184 0.818) 0.862 3.075 ( -0.533 -0.014 1.164) 1.280 3.092 ( -2.092 -0.977 -1.389) 2.695 3.127 ( 0.256 -2.323 2.532) 3.446 3.138 ( -0.786 -1.686 1.815) 2.600 3.232 ( 3.297 1.069 -2.125) 4.065 3.301 ( -2.956 4.003 -3.265) 5.952 3.358 ( 2.999 3.324 -0.944) 4.575 3.423 ( -1.070 0.482 -1.241) 1.708 3.455 ( 3.235 -0.232 -1.746) 3.683 3.499 ( -0.345 -0.807 -2.801) 2.935 3.537 ( 3.708 -4.418 -0.013) 5.768 3.621 ( -1.685 -4.126 -1.277) 4.636 3.685 ( 4.217 0.129 0.813) 4.297 3.719 ( -0.501 -2.017 -1.275) 2.438 3.735 ( -2.371 0.559 1.582) 2.904 3.788 ( -3.691 0.734 1.448) 4.032 3.857 ( 0.432 4.094 0.785) 4.191 3.863 ( 0.153 2.853 0.290) 2.872 4.035 ( 3.538 -3.041 0.675) 4.714 4.104 ( -2.601 -2.429 -0.341) 3.576 4.133 ( 2.296 2.688 0.423) 3.560 4.171 ( -0.914 3.269 -0.661) 3.458 4.261 ( 1.443 -0.375 0.690) 1.643 4.306 ( -2.039 -2.878 1.427) 3.805 4.410 ( -0.238 0.926 0.231) 0.984 4.421 ( -1.034 1.497 -0.152) 1.825 4.461 ( 1.567 2.112 -0.519) 2.680 4.493 ( -0.520 1.371 1.621) 2.185 4.507 ( 0.482 1.095 1.371) 1.820 4.528 ( -0.631 -0.216 -1.036) 1.233 4.559 ( 1.422 0.303 -0.019) 1.454 4.566 ( 0.782 -0.404 1.256) 1.534 4.593 ( -0.003 0.276 1.877) 1.897 4.638 ( -3.145 -0.267 1.156) 3.362 4.739 ( 1.094 -2.883 -0.474) 3.120 4.760 ( -0.665 -2.660 -0.565) 2.800 6.616 ( 0.324 0.760 0.328) 0.889 6.623 ( -0.238 0.662 0.137) 0.716 6.669 ( 0.179 -0.549 0.041) 0.579 6.672 ( -0.054 -0.548 -0.054) 0.553 12.294 ( 2.422 1.843 -1.885) 3.580 12.310 ( 2.400 0.790 -2.414) 3.494 12.338 ( -1.727 1.272 -1.146) 2.432 12.384 ( -3.352 0.267 -2.282) 4.064 12.487 ( 0.392 2.972 -0.518) 3.042 12.513 ( -1.726 2.054 -0.731) 2.781 12.612 ( 1.179 -0.934 -0.807) 1.707 12.634 ( -0.748 -1.527 -0.735) 1.852 12.692 ( 0.693 2.744 2.382) 3.699 12.720 ( -1.879 2.156 2.517) 3.810 12.983 ( 0.747 -4.579 1.888) 5.009 12.991 ( 0.050 -5.461 1.576) 5.684 ======================= Grid point 35 (16/27) ======================= q-point: ( 0.00 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( 0.000 11.823 1.392) 11.904 0.689 ( 0.000 8.969 13.157) 15.924 0.846 ( 0.000 1.093 -3.569) 3.733 0.873 ( 0.000 -5.764 8.559) 10.319 0.998 ( 0.000 -6.358 2.650) 6.888 1.024 ( 0.000 -7.678 2.096) 7.959 1.148 ( 0.000 14.772 6.209) 16.024 1.218 ( 0.000 1.460 -2.203) 2.643 1.226 ( 0.000 4.222 -1.428) 4.457 1.256 ( 0.000 -1.601 2.485) 2.956 1.318 ( 0.000 -0.591 -0.833) 1.021 1.318 ( 0.000 -1.144 -4.009) 4.169 1.361 ( 0.000 2.866 -0.065) 2.867 1.404 ( 0.000 -4.121 -1.527) 4.395 1.490 ( 0.000 -1.942 0.919) 2.149 1.530 ( 0.000 2.033 1.123) 2.323 1.561 ( 0.000 -0.704 -0.026) 0.704 1.622 ( 0.000 4.883 2.119) 5.323 1.642 ( 0.000 -12.152 2.016) 12.318 1.666 ( 0.000 -0.381 0.656) 0.759 1.740 ( 0.000 3.753 2.290) 4.396 1.765 ( 0.000 2.467 0.040) 2.467 1.877 ( 0.000 1.101 0.830) 1.379 1.930 ( 0.000 -1.957 -1.718) 2.604 2.157 ( 0.000 1.521 2.123) 2.612 2.195 ( 0.000 -2.086 -1.006) 2.316 2.381 ( 0.000 1.758 1.424) 2.263 2.386 ( 0.000 2.151 -0.441) 2.196 2.423 ( 0.000 -0.032 1.130) 1.130 2.432 ( 0.000 2.922 0.063) 2.923 2.492 ( 0.000 -2.401 3.703) 4.413 2.601 ( 0.000 -8.996 3.251) 9.565 2.613 ( 0.000 0.139 -6.222) 6.223 2.614 ( 0.000 -0.992 -4.623) 4.728 2.725 ( 0.000 1.250 -2.027) 2.382 2.737 ( 0.000 -0.417 -3.559) 3.584 2.800 ( 0.000 1.878 -2.869) 3.429 2.829 ( 0.000 -2.128 -1.922) 2.868 2.905 ( 0.000 -1.845 -0.233) 1.860 2.907 ( 0.000 -2.284 -0.041) 2.284 2.940 ( 0.000 0.760 0.559) 0.943 2.969 ( 0.000 -1.969 -1.090) 2.250 3.026 ( 0.000 1.026 2.474) 2.679 3.037 ( 0.000 2.010 2.204) 2.983 3.056 ( 0.000 -1.355 0.246) 1.377 3.095 ( 0.000 -2.204 1.388) 2.605 3.146 ( 0.000 -0.620 -1.703) 1.813 3.156 ( 0.000 -0.920 -0.839) 1.245 3.241 ( 0.000 2.868 -2.235) 3.636 3.247 ( 0.000 1.639 3.316) 3.699 3.273 ( 0.000 -0.699 1.583) 1.730 3.292 ( 0.000 -2.403 -4.018) 4.682 3.382 ( 0.000 3.129 1.464) 3.454 3.433 ( 0.000 -2.151 2.174) 3.059 3.532 ( 0.000 3.767 -2.474) 4.506 3.603 ( 0.000 -2.474 -3.302) 4.126 3.632 ( 0.000 0.765 -0.220) 0.796 3.681 ( 0.000 -3.340 -1.251) 3.566 3.794 ( 0.000 0.976 -1.601) 1.875 3.803 ( 0.000 1.034 -0.622) 1.207 3.873 ( 0.000 2.116 1.726) 2.731 3.893 ( 0.000 0.682 2.217) 2.319 3.980 ( 0.000 1.850 1.510) 2.388 4.031 ( 0.000 -3.169 0.563) 3.219 4.197 ( 0.000 1.398 0.426) 1.461 4.207 ( 0.000 0.299 -0.365) 0.471 4.260 ( 0.000 3.273 0.153) 3.277 4.297 ( 0.000 -0.761 -1.072) 1.314 4.414 ( 0.000 -0.128 -1.349) 1.355 4.429 ( 0.000 -1.544 -1.974) 2.506 4.505 ( 0.000 0.976 0.893) 1.323 4.507 ( 0.000 0.850 1.541) 1.760 4.532 ( 0.000 -0.273 0.703) 0.754 4.535 ( 0.000 0.029 3.146) 3.146 4.540 ( 0.000 0.229 1.536) 1.553 4.577 ( 0.000 -3.413 2.674) 4.335 4.648 ( 0.000 2.113 -0.503) 2.172 4.670 ( 0.000 3.147 -1.179) 3.361 4.695 ( 0.000 -2.665 -0.891) 2.810 4.717 ( 0.000 -1.305 -2.771) 3.063 6.626 ( 0.000 1.120 0.202) 1.138 6.635 ( 0.000 0.823 -0.069) 0.826 6.647 ( 0.000 -1.059 0.107) 1.065 6.652 ( 0.000 -0.927 -0.072) 0.930 12.255 ( 0.000 1.939 -3.119) 3.672 12.271 ( 0.000 0.171 -3.217) 3.221 12.430 ( 0.000 1.589 2.164) 2.684 12.458 ( 0.000 -1.142 1.972) 2.279 12.575 ( 0.000 1.638 -3.692) 4.039 12.579 ( 0.000 0.700 -2.384) 2.484 12.619 ( 0.000 0.195 -1.735) 1.746 12.620 ( 0.000 1.314 -1.560) 2.040 12.723 ( 0.000 1.108 1.242) 1.664 12.741 ( 0.000 -1.326 0.786) 1.542 12.908 ( 0.000 -2.212 4.553) 5.062 12.922 ( 0.000 -3.669 5.660) 6.745 ======================= Grid point 36 (17/27) ======================= q-point: ( 0.20 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.685 ( 2.400 10.715 2.223) 11.203 0.759 ( 5.842 7.672 10.352) 14.148 0.869 ( 2.882 -3.904 -1.606) 5.112 0.942 ( 4.557 -7.780 7.149) 11.507 0.978 ( 0.651 -0.624 0.783) 1.194 1.051 ( 1.604 -6.865 2.645) 7.530 1.181 ( -1.041 3.274 0.026) 3.436 1.209 ( -2.287 2.575 0.011) 3.444 1.249 ( 3.021 2.484 0.928) 4.020 1.291 ( 0.592 -0.174 1.165) 1.318 1.319 ( 1.492 -1.627 0.321) 2.230 1.329 ( 0.420 -0.230 -2.990) 3.028 1.359 ( -0.366 5.953 0.068) 5.964 1.401 ( 1.372 0.442 -2.643) 3.010 1.468 ( -2.147 -1.159 4.249) 4.900 1.511 ( -3.260 -2.495 1.245) 4.290 1.543 ( 1.585 0.271 1.097) 1.947 1.604 ( 0.703 3.828 2.016) 4.383 1.652 ( 1.138 -4.049 0.180) 4.210 1.702 ( 2.832 -2.121 1.984) 4.056 1.794 ( 2.393 3.565 0.307) 4.305 1.806 ( 2.506 0.732 0.852) 2.746 1.854 ( -1.327 0.886 -0.010) 1.595 1.910 ( -1.760 -2.051 -1.313) 3.005 2.171 ( 1.288 2.263 1.727) 3.124 2.211 ( 1.243 -1.476 -0.303) 1.953 2.353 ( -1.872 1.092 -0.221) 2.179 2.380 ( -1.074 -0.411 -1.255) 1.702 2.400 ( -1.488 0.728 1.095) 1.985 2.437 ( -0.416 -1.033 0.634) 1.281 2.500 ( 0.636 3.014 3.546) 4.697 2.562 ( -2.489 0.623 -3.056) 3.990 2.577 ( -2.928 0.314 -3.044) 4.235 2.607 ( -1.380 -4.990 -0.709) 5.226 2.688 ( -2.515 -0.369 -0.985) 2.726 2.703 ( -2.718 -0.837 -1.255) 3.108 2.809 ( 1.133 0.266 -1.308) 1.751 2.823 ( -0.257 -1.465 -1.738) 2.287 2.857 ( -2.129 -1.707 0.100) 2.731 2.875 ( -1.632 -1.786 0.163) 2.425 2.962 ( -0.296 0.223 0.232) 0.437 2.976 ( 0.897 0.543 -1.556) 1.877 3.010 ( 0.075 -0.284 1.783) 1.807 3.036 ( -0.354 -1.831 0.466) 1.922 3.053 ( 0.105 2.279 1.068) 2.519 3.101 ( -0.356 -2.003 0.265) 2.051 3.137 ( -2.759 1.196 2.137) 3.689 3.157 ( -2.001 -0.646 0.901) 2.287 3.220 ( 1.954 1.426 -0.961) 2.603 3.254 ( 6.011 -2.224 -3.465) 7.286 3.353 ( 2.640 0.372 -3.803) 4.645 3.364 ( 3.891 -1.068 -3.307) 5.217 3.434 ( 4.174 2.663 2.683) 5.632 3.450 ( -0.541 2.603 -1.196) 2.915 3.527 ( -0.343 -0.118 0.914) 0.983 3.585 ( -1.354 -3.650 -1.870) 4.319 3.617 ( 0.377 1.613 -0.933) 1.901 3.666 ( -0.613 -3.512 -1.970) 4.073 3.823 ( 1.067 2.747 0.892) 3.079 3.848 ( 0.727 -0.088 1.020) 1.256 3.871 ( 0.317 1.715 0.976) 1.999 3.910 ( 0.964 -2.362 1.943) 3.207 3.953 ( -1.109 3.895 0.892) 4.147 4.031 ( 0.728 -4.233 -0.176) 4.298 4.177 ( -0.425 2.919 0.772) 3.049 4.228 ( 0.452 -2.006 -0.471) 2.110 4.251 ( -0.566 2.385 0.068) 2.453 4.281 ( -1.104 -0.929 -0.393) 1.496 4.428 ( 1.112 1.201 -1.020) 1.929 4.446 ( 1.118 -0.387 -1.075) 1.598 4.497 ( -1.253 1.207 0.456) 1.798 4.508 ( -0.421 -0.304 0.260) 0.581 4.510 ( -0.501 0.270 1.262) 1.384 4.527 ( 0.018 -0.691 2.019) 2.134 4.548 ( 0.903 1.749 2.249) 2.989 4.586 ( 0.040 -0.890 2.394) 2.555 4.635 ( -0.966 2.019 -0.878) 2.404 4.658 ( -0.490 1.563 -0.506) 1.715 4.685 ( -1.037 -2.487 -1.275) 2.981 4.714 ( -0.655 -3.078 -1.031) 3.312 6.629 ( 0.208 1.142 0.230) 1.183 6.638 ( 0.165 0.888 -0.030) 0.904 6.650 ( 0.211 -1.044 0.121) 1.071 6.656 ( 0.215 -0.970 -0.103) 0.999 12.277 ( 1.935 1.648 -3.070) 3.985 12.287 ( 1.412 0.509 -2.833) 3.206 12.407 ( -1.791 1.684 0.951) 2.636 12.435 ( -1.869 -1.077 0.274) 2.174 12.561 ( -1.114 2.557 -2.962) 4.068 12.570 ( -0.484 0.953 -2.245) 2.487 12.606 ( -0.960 0.535 -1.595) 1.937 12.615 ( -0.369 -1.085 -1.362) 1.780 12.736 ( 1.086 2.786 2.117) 3.664 12.773 ( 1.558 -0.353 1.497) 2.190 12.884 ( -1.745 -3.314 4.502) 5.856 12.900 ( -1.260 -4.041 4.271) 6.013 ======================= Grid point 37 (18/27) ======================= q-point: ( 0.40 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( 8.355 5.069 0.293) 9.777 0.906 ( 5.937 2.013 4.468) 7.698 0.949 ( 2.870 -4.323 -0.078) 5.189 0.984 ( 0.653 1.610 1.275) 2.154 1.034 ( -3.162 -2.321 0.690) 3.983 1.087 ( 6.484 -5.142 4.929) 9.632 1.110 ( -5.691 4.456 1.672) 7.419 1.175 ( -0.713 -1.815 2.570) 3.226 1.231 ( -1.795 -0.137 0.522) 1.874 1.247 ( -2.070 1.644 1.229) 2.915 1.303 ( -3.559 -3.296 3.987) 6.279 1.317 ( -1.788 -4.757 3.571) 6.211 1.403 ( 3.610 2.548 -1.152) 4.567 1.442 ( 0.419 0.914 0.235) 1.032 1.473 ( 1.577 -2.442 -0.707) 2.991 1.480 ( 0.497 -3.218 -2.841) 4.322 1.602 ( 3.618 5.514 1.011) 6.672 1.645 ( 2.067 5.321 1.724) 5.963 1.687 ( 1.028 0.153 -1.176) 1.569 1.741 ( -1.104 -0.866 -0.496) 1.488 1.794 ( 0.307 2.036 0.221) 2.071 1.828 ( 1.072 -0.689 2.704) 2.989 1.854 ( -1.205 -0.989 0.791) 1.748 1.869 ( -1.344 -1.456 1.348) 2.396 2.210 ( 2.349 3.663 -0.205) 4.356 2.248 ( 0.926 1.328 -1.438) 2.166 2.305 ( -0.789 -0.529 0.202) 0.971 2.350 ( -2.363 -3.355 -1.489) 4.365 2.392 ( 1.400 0.550 -0.298) 1.534 2.412 ( -0.536 -1.148 -0.170) 1.278 2.454 ( -3.551 2.363 0.413) 4.286 2.480 ( -4.928 -0.427 -2.068) 5.361 2.569 ( 1.679 3.246 1.437) 3.927 2.589 ( -0.148 2.795 -0.017) 2.799 2.650 ( -1.390 -0.868 -0.507) 1.716 2.651 ( -1.220 -1.625 0.070) 2.034 2.824 ( 0.375 -0.808 -0.935) 1.292 2.832 ( -0.130 -0.948 -0.527) 1.092 2.848 ( 1.479 -2.741 -0.521) 3.157 2.864 ( 0.114 -3.450 0.111) 3.454 2.951 ( 0.424 2.246 0.344) 2.312 2.985 ( -1.537 2.951 0.422) 3.354 3.015 ( 0.903 -1.428 0.231) 1.705 3.048 ( 0.392 -1.175 -0.171) 1.250 3.057 ( 0.607 -0.568 1.224) 1.480 3.073 ( -0.780 -1.153 0.308) 1.426 3.095 ( -1.384 -0.149 1.567) 2.096 3.111 ( -1.899 -1.198 1.341) 2.616 3.294 ( 4.395 4.911 -3.303) 7.372 3.379 ( 1.741 0.552 -3.151) 3.642 3.391 ( 0.026 1.012 -3.237) 3.392 3.427 ( 2.970 1.186 -2.652) 4.155 3.443 ( 2.876 0.258 -3.097) 4.235 3.466 ( -2.217 -2.757 -2.121) 4.124 3.503 ( -0.468 0.273 0.056) 0.545 3.544 ( -2.887 -3.874 -1.450) 5.044 3.670 ( 2.737 -0.426 0.763) 2.874 3.687 ( 3.654 -1.545 1.038) 4.101 3.753 ( -4.924 1.643 1.728) 5.471 3.785 ( -4.783 -1.251 1.797) 5.260 3.918 ( 2.096 3.128 1.324) 3.991 3.939 ( 0.532 4.062 0.751) 4.165 3.980 ( 2.975 -2.498 1.624) 4.210 4.034 ( -1.293 -4.746 0.461) 4.941 4.191 ( 1.537 3.213 0.299) 3.574 4.221 ( -0.928 1.777 -0.716) 2.128 4.248 ( 0.163 -1.484 0.236) 1.511 4.257 ( -0.872 -1.870 0.512) 2.126 4.443 ( 0.411 2.347 -0.438) 2.422 4.459 ( -1.112 2.120 -0.214) 2.403 4.478 ( 1.220 -0.790 -0.764) 1.642 4.497 ( -0.535 -1.781 -0.236) 1.875 4.521 ( 0.992 1.569 2.413) 3.044 4.539 ( 0.513 1.262 1.904) 2.341 4.568 ( -0.443 0.327 2.182) 2.250 4.582 ( 1.550 1.106 1.674) 2.536 4.610 ( -1.542 1.609 -0.743) 2.349 4.636 ( -2.323 1.380 -0.263) 2.715 4.669 ( 1.043 -4.256 -0.590) 4.421 4.696 ( -1.076 -3.882 -0.776) 4.102 6.634 ( 0.288 1.139 0.222) 1.196 6.639 ( -0.090 1.024 0.085) 1.031 6.655 ( 0.226 -1.004 0.115) 1.036 6.658 ( -0.027 -0.953 0.017) 0.954 12.325 ( 1.941 1.064 -2.101) 3.052 12.328 ( 2.599 0.749 -2.811) 3.901 12.366 ( -1.908 1.547 -1.032) 2.664 12.386 ( -2.595 -0.418 -1.827) 3.201 12.546 ( -0.041 3.059 -1.572) 3.440 12.557 ( -0.778 2.460 -1.362) 2.917 12.592 ( -0.016 -1.436 -1.594) 2.146 12.602 ( -0.719 -1.961 -1.327) 2.475 12.757 ( 0.837 4.464 2.795) 5.333 12.777 ( -0.872 4.050 2.826) 5.015 12.870 ( 0.317 -6.692 2.574) 7.177 12.880 ( -0.589 -6.030 2.671) 6.621 ======================= Grid point 50 (19/27) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 27 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.569 ( 0.000 0.000 11.675) 11.675 0.625 ( 0.000 0.000 13.235) 13.235 0.766 ( 0.000 0.000 -6.532) 6.532 0.867 ( 0.000 0.000 -10.153) 10.153 1.088 ( 0.000 0.000 18.874) 18.874 1.104 ( 0.000 0.000 3.967) 3.967 1.158 ( 0.000 0.000 -1.165) 1.165 1.220 ( 0.000 0.000 0.354) 0.354 1.254 ( 0.000 0.000 -3.399) 3.399 1.264 ( 0.000 0.000 -0.638) 0.638 1.277 ( 0.000 0.000 -1.757) 1.757 1.390 ( 0.000 0.000 -6.480) 6.480 1.406 ( 0.000 0.000 1.379) 1.379 1.416 ( 0.000 0.000 0.531) 0.531 1.523 ( 0.000 0.000 4.914) 4.914 1.558 ( 0.000 0.000 -1.520) 1.520 1.589 ( 0.000 0.000 3.489) 3.489 1.653 ( 0.000 0.000 4.049) 4.049 1.671 ( 0.000 0.000 -4.063) 4.063 1.703 ( 0.000 0.000 2.672) 2.672 1.716 ( 0.000 0.000 0.617) 0.617 1.720 ( 0.000 0.000 3.100) 3.100 1.759 ( 0.000 0.000 -6.260) 6.260 1.778 ( 0.000 0.000 -2.119) 2.119 2.234 ( 0.000 0.000 2.366) 2.366 2.287 ( 0.000 0.000 6.158) 6.158 2.307 ( 0.000 0.000 -4.222) 4.222 2.392 ( 0.000 0.000 1.487) 1.487 2.405 ( 0.000 0.000 -0.070) 0.070 2.433 ( 0.000 0.000 -7.645) 7.645 2.517 ( 0.000 0.000 3.721) 3.721 2.582 ( 0.000 0.000 -1.887) 1.887 2.623 ( 0.000 0.000 1.116) 1.116 2.660 ( 0.000 0.000 -2.421) 2.421 2.763 ( 0.000 0.000 3.132) 3.132 2.789 ( 0.000 0.000 7.485) 7.485 2.820 ( 0.000 0.000 -2.561) 2.561 2.929 ( 0.000 0.000 -1.359) 1.359 2.938 ( 0.000 0.000 -2.213) 2.213 2.959 ( 0.000 0.000 -8.058) 8.058 3.052 ( 0.000 0.000 1.327) 1.327 3.060 ( 0.000 0.000 0.464) 0.464 3.083 ( 0.000 0.000 5.166) 5.166 3.091 ( 0.000 0.000 4.510) 4.510 3.118 ( 0.000 0.000 0.986) 0.986 3.122 ( 0.000 0.000 0.854) 0.854 3.147 ( 0.000 0.000 0.925) 0.925 3.177 ( 0.000 0.000 0.831) 0.831 3.203 ( 0.000 0.000 -3.879) 3.879 3.211 ( 0.000 0.000 -2.294) 2.294 3.213 ( 0.000 0.000 -1.406) 1.406 3.257 ( 0.000 0.000 -6.695) 6.695 3.284 ( 0.000 0.000 0.130) 0.130 3.333 ( 0.000 0.000 -3.285) 3.285 3.481 ( 0.000 0.000 4.021) 4.021 3.593 ( 0.000 0.000 -6.096) 6.096 3.702 ( 0.000 0.000 1.792) 1.792 3.729 ( 0.000 0.000 -0.846) 0.846 3.752 ( 0.000 0.000 1.681) 1.681 3.765 ( 0.000 0.000 2.590) 2.590 3.795 ( 0.000 0.000 -2.414) 2.414 3.824 ( 0.000 0.000 -2.846) 2.846 4.007 ( 0.000 0.000 1.903) 1.903 4.055 ( 0.000 0.000 -2.082) 2.082 4.111 ( 0.000 0.000 2.170) 2.170 4.159 ( 0.000 0.000 -2.331) 2.331 4.234 ( 0.000 0.000 1.098) 1.098 4.261 ( 0.000 0.000 -1.601) 1.601 4.457 ( 0.000 0.000 1.243) 1.243 4.483 ( 0.000 0.000 -1.298) 1.298 4.520 ( 0.000 0.000 1.177) 1.177 4.540 ( 0.000 0.000 -0.239) 0.239 4.540 ( 0.000 0.000 0.549) 0.549 4.554 ( 0.000 0.000 -0.314) 0.314 4.563 ( 0.000 0.000 0.965) 0.965 4.570 ( 0.000 0.000 0.517) 0.517 4.597 ( 0.000 0.000 2.438) 2.438 4.626 ( 0.000 0.000 -0.538) 0.538 4.713 ( 0.000 0.000 1.912) 1.912 4.746 ( 0.000 0.000 -1.340) 1.340 6.611 ( 0.000 0.000 0.440) 0.440 6.618 ( 0.000 0.000 -0.215) 0.215 6.670 ( 0.000 0.000 0.058) 0.058 6.671 ( 0.000 0.000 -0.078) 0.078 12.169 ( 0.000 0.000 -0.359) 0.359 12.190 ( 0.000 0.000 -2.338) 2.338 12.445 ( 0.000 0.000 1.957) 1.957 12.470 ( 0.000 0.000 -0.362) 0.362 12.487 ( 0.000 0.000 1.726) 1.726 12.524 ( 0.000 0.000 -1.657) 1.657 12.571 ( 0.000 0.000 1.890) 1.890 12.614 ( 0.000 0.000 -2.000) 2.000 12.731 ( 0.000 0.000 2.370) 2.370 12.774 ( 0.000 0.000 -1.705) 1.705 13.042 ( 0.000 0.000 2.024) 2.024 13.075 ( 0.000 0.000 -1.194) 1.194 ======================= Grid point 51 (20/27) ======================= q-point: ( 0.20 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.710 ( 10.080 0.000 11.698) 15.442 0.723 ( 7.835 0.000 9.606) 12.396 0.907 ( 3.164 0.000 -8.056) 8.655 0.913 ( 11.165 0.000 -7.002) 13.179 1.097 ( -0.642 0.000 2.205) 2.297 1.120 ( -2.822 0.000 0.137) 2.825 1.142 ( 2.902 0.000 7.500) 8.042 1.172 ( -2.095 0.000 2.552) 3.302 1.260 ( 0.283 0.000 1.637) 1.661 1.279 ( 2.947 0.000 1.303) 3.222 1.309 ( 0.968 0.000 -2.386) 2.575 1.381 ( -1.071 0.000 2.301) 2.538 1.427 ( 1.104 0.000 -1.978) 2.265 1.443 ( 3.168 0.000 -2.768) 4.207 1.518 ( 1.340 0.000 1.149) 1.765 1.551 ( -0.011 0.000 0.449) 0.450 1.618 ( 1.312 0.000 2.280) 2.630 1.628 ( -3.112 0.000 4.378) 5.371 1.686 ( 0.544 0.000 -2.418) 2.478 1.694 ( -2.000 0.000 2.526) 3.222 1.739 ( -1.493 0.000 -4.751) 4.980 1.767 ( 5.017 0.000 2.470) 5.592 1.768 ( -0.041 0.000 -3.364) 3.364 1.779 ( 5.180 0.000 1.289) 5.338 2.256 ( 1.865 0.000 2.862) 3.416 2.261 ( -2.163 0.000 5.401) 5.818 2.327 ( 1.196 0.000 -3.331) 3.539 2.372 ( -1.293 0.000 1.646) 2.093 2.384 ( -3.795 0.000 -6.302) 7.356 2.398 ( -0.606 0.000 -0.941) 1.119 2.499 ( -1.185 0.000 3.665) 3.851 2.563 ( -2.306 0.000 -2.105) 3.122 2.597 ( -1.970 0.000 3.179) 3.740 2.664 ( -0.591 0.000 -0.324) 0.674 2.697 ( -5.227 0.000 2.295) 5.708 2.713 ( -4.540 0.000 1.643) 4.828 2.755 ( -7.645 0.000 -2.534) 8.054 2.840 ( -6.285 0.000 -7.048) 9.443 2.882 ( 0.397 0.000 -0.221) 0.454 2.927 ( -0.330 0.000 -2.901) 2.920 3.046 ( -4.207 0.000 4.895) 6.455 3.061 ( -4.190 0.000 2.181) 4.724 3.078 ( 1.113 0.000 2.928) 3.133 3.090 ( -2.785 0.000 1.701) 3.263 3.110 ( -2.506 0.000 0.819) 2.637 3.115 ( 0.750 0.000 -0.108) 0.758 3.137 ( 1.293 0.000 1.133) 1.719 3.169 ( 1.731 0.000 -1.691) 2.420 3.194 ( -1.316 0.000 -4.684) 4.866 3.213 ( 5.609 0.000 3.807) 6.779 3.214 ( -1.870 0.000 -5.456) 5.768 3.291 ( 6.565 0.000 -3.901) 7.637 3.353 ( 2.637 0.000 0.411) 2.669 3.385 ( 3.910 0.000 -2.855) 4.841 3.568 ( 5.198 0.000 1.458) 5.399 3.632 ( 2.176 0.000 -3.832) 4.407 3.674 ( -2.087 0.000 3.191) 3.813 3.730 ( -0.501 0.000 -2.083) 2.142 3.771 ( 1.689 0.000 1.199) 2.071 3.787 ( 0.369 0.000 2.011) 2.045 3.804 ( 0.761 0.000 -1.968) 2.110 3.819 ( -0.620 0.000 -1.056) 1.224 4.059 ( 4.322 0.000 1.958) 4.745 4.098 ( 1.252 0.000 -1.431) 1.902 4.100 ( -0.800 0.000 1.923) 2.082 4.142 ( -1.426 0.000 -2.019) 2.472 4.243 ( 1.036 0.000 -0.011) 1.036 4.258 ( 3.008 0.000 -1.504) 3.363 4.444 ( -1.067 0.000 1.077) 1.516 4.463 ( -1.609 0.000 -0.641) 1.732 4.472 ( -2.989 0.000 2.074) 3.638 4.516 ( -1.855 0.000 -1.794) 2.581 4.546 ( -2.331 0.000 2.040) 3.098 4.549 ( 0.717 0.000 0.645) 0.964 4.556 ( -2.033 0.000 0.900) 2.223 4.562 ( 0.591 0.000 -0.500) 0.774 4.609 ( 2.096 0.000 2.497) 3.260 4.660 ( 2.102 0.000 -2.285) 3.105 4.740 ( 1.452 0.000 1.537) 2.114 4.766 ( 0.969 0.000 -1.019) 1.407 6.613 ( 0.136 0.000 0.420) 0.442 6.619 ( 0.042 0.000 -0.171) 0.176 6.672 ( 0.155 0.000 0.044) 0.161 6.673 ( 0.143 0.000 -0.101) 0.175 12.184 ( 1.638 0.000 -0.243) 1.656 12.210 ( 1.602 0.000 -2.411) 2.894 12.395 ( -3.648 0.000 1.256) 3.858 12.421 ( -3.731 0.000 -1.254) 3.936 12.474 ( -0.773 0.000 1.602) 1.779 12.508 ( -1.255 0.000 -1.606) 2.038 12.596 ( 1.813 0.000 1.464) 2.331 12.628 ( 0.991 0.000 -1.508) 1.805 12.724 ( -0.928 0.000 2.823) 2.972 12.768 ( -1.451 0.000 -1.200) 1.883 13.043 ( 0.389 0.000 1.606) 1.653 13.064 ( -0.446 0.000 -0.371) 0.580 ======================= Grid point 52 (21/27) ======================= q-point: ( 0.40 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( 6.231 0.000 3.689) 7.241 0.906 ( 7.725 0.000 10.798) 13.277 0.957 ( 0.158 0.000 -1.922) 1.929 1.053 ( -6.010 0.000 5.358) 8.052 1.070 ( -0.821 0.000 -0.048) 0.822 1.076 ( -1.100 0.000 -1.266) 1.677 1.129 ( 7.163 0.000 -8.057) 10.781 1.211 ( -0.655 0.000 -7.399) 7.428 1.274 ( 1.135 0.000 2.508) 2.753 1.303 ( -1.219 0.000 0.089) 1.222 1.391 ( 2.216 0.000 3.366) 4.029 1.430 ( 9.515 0.000 7.579) 12.165 1.451 ( -0.897 0.000 -1.126) 1.440 1.513 ( 3.298 0.000 3.908) 5.114 1.551 ( -0.876 0.000 1.879) 2.073 1.552 ( 1.093 0.000 -1.648) 1.977 1.592 ( 2.034 0.000 -1.629) 2.606 1.618 ( -4.667 0.000 -2.568) 5.327 1.619 ( -0.727 0.000 3.287) 3.366 1.670 ( -2.448 0.000 -1.119) 2.691 1.743 ( 1.496 0.000 -1.344) 2.011 1.769 ( -0.471 0.000 -3.067) 3.103 1.854 ( 2.321 0.000 4.169) 4.771 1.872 ( 1.493 0.000 2.571) 2.973 2.222 ( 0.104 0.000 3.017) 3.019 2.288 ( -4.777 0.000 -2.762) 5.518 2.299 ( 1.608 0.000 3.582) 3.926 2.323 ( -1.038 0.000 3.277) 3.438 2.372 ( 0.929 0.000 -2.719) 2.873 2.387 ( -0.394 0.000 -2.452) 2.484 2.488 ( 0.457 0.000 1.500) 1.569 2.507 ( -1.745 0.000 -0.672) 1.870 2.557 ( -0.930 0.000 5.328) 5.408 2.588 ( -3.682 0.000 5.269) 6.429 2.607 ( -1.943 0.000 -0.381) 1.980 2.622 ( -3.362 0.000 -1.944) 3.884 2.696 ( 1.056 0.000 -7.171) 7.248 2.738 ( -3.111 0.000 -7.920) 8.510 2.912 ( 1.880 0.000 0.066) 1.881 2.942 ( -0.177 0.000 -1.899) 1.907 2.967 ( -1.075 0.000 2.386) 2.617 2.995 ( -3.951 0.000 1.081) 4.096 3.013 ( -0.354 0.000 0.761) 0.839 3.060 ( -2.997 0.000 -2.169) 3.700 3.093 ( 0.551 0.000 2.113) 2.184 3.108 ( -0.769 0.000 0.892) 1.178 3.171 ( 1.306 0.000 0.628) 1.449 3.176 ( -0.183 0.000 -2.075) 2.083 3.184 ( 0.098 0.000 -0.380) 0.392 3.185 ( -0.943 0.000 -2.505) 2.677 3.351 ( 5.664 0.000 2.904) 6.365 3.405 ( 1.926 0.000 -2.024) 2.794 3.407 ( 1.842 0.000 -1.312) 2.261 3.427 ( 0.090 0.000 -3.165) 3.166 3.643 ( 0.424 0.000 2.110) 2.152 3.662 ( 3.050 0.000 0.445) 3.082 3.673 ( 1.578 0.000 -0.210) 1.592 3.694 ( -2.817 0.000 -2.496) 3.764 3.770 ( -0.780 0.000 1.724) 1.893 3.790 ( -1.959 0.000 -0.274) 1.978 3.809 ( 1.430 0.000 0.423) 1.491 3.820 ( 0.401 0.000 -0.669) 0.780 4.089 ( 0.066 0.000 0.743) 0.746 4.107 ( -1.499 0.000 -0.975) 1.788 4.114 ( 0.874 0.000 0.399) 0.961 4.119 ( 0.721 0.000 -0.147) 0.736 4.300 ( 3.963 0.000 2.681) 4.784 4.362 ( 3.238 0.000 -1.995) 3.804 4.393 ( -2.762 0.000 1.353) 3.075 4.422 ( -0.594 0.000 0.723) 0.936 4.429 ( -1.188 0.000 0.130) 1.195 4.451 ( -3.496 0.000 -2.832) 4.499 4.530 ( 0.559 0.000 1.734) 1.822 4.539 ( -0.031 0.000 0.881) 0.881 4.565 ( 0.630 0.000 0.140) 0.646 4.571 ( 0.126 0.000 -0.385) 0.405 4.646 ( 1.382 0.000 2.444) 2.808 4.672 ( -0.795 0.000 0.237) 0.830 4.760 ( 0.554 0.000 0.094) 0.562 4.771 ( -0.396 0.000 -0.767) 0.863 6.616 ( 0.158 0.000 0.275) 0.317 6.619 ( -0.072 0.000 0.020) 0.075 6.675 ( 0.134 0.000 0.039) 0.139 6.676 ( 0.079 0.000 -0.035) 0.087 12.238 ( 3.070 0.000 -0.920) 3.205 12.252 ( 2.183 0.000 -2.001) 2.961 12.319 ( -2.947 0.000 0.329) 2.965 12.336 ( -3.822 0.000 -1.518) 4.113 12.466 ( 0.186 0.000 0.696) 0.720 12.481 ( -1.076 0.000 -0.657) 1.261 12.632 ( 1.204 0.000 0.477) 1.295 12.643 ( 0.174 0.000 -0.577) 0.603 12.701 ( -0.523 0.000 1.727) 1.804 12.720 ( -2.171 0.000 0.020) 2.171 13.056 ( 0.587 0.000 0.869) 1.049 13.062 ( 0.009 0.000 0.299) 0.299 ======================= Grid point 55 (22/27) ======================= q-point: ( 0.00 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.614 ( 0.000 4.768 8.018) 9.329 0.723 ( 0.000 5.522 1.959) 5.859 0.793 ( 0.000 6.076 4.152) 7.359 0.953 ( 0.000 7.560 -7.402) 10.580 1.050 ( 0.000 -2.544 2.483) 3.555 1.090 ( 0.000 -2.974 -1.073) 3.162 1.154 ( 0.000 5.077 14.694) 15.547 1.227 ( 0.000 -2.163 0.124) 2.167 1.255 ( 0.000 -2.435 -2.716) 3.648 1.269 ( 0.000 -2.083 1.247) 2.428 1.308 ( 0.000 3.939 0.362) 3.955 1.359 ( 0.000 -3.123 0.246) 3.133 1.366 ( 0.000 -2.851 2.211) 3.608 1.450 ( 0.000 3.364 -3.364) 4.757 1.521 ( 0.000 -3.706 -2.315) 4.370 1.521 ( 0.000 -0.745 0.768) 1.070 1.557 ( 0.000 -2.373 -0.124) 2.376 1.582 ( 0.000 -1.634 -3.367) 3.743 1.655 ( 0.000 0.451 5.980) 5.997 1.725 ( 0.000 3.240 2.674) 4.201 1.730 ( 0.000 2.154 0.348) 2.182 1.759 ( 0.000 0.294 -0.084) 0.306 1.837 ( 0.000 5.447 -1.713) 5.710 1.858 ( 0.000 4.643 -2.174) 5.127 2.214 ( 0.000 -1.401 1.627) 2.147 2.240 ( 0.000 -2.701 1.522) 3.100 2.350 ( 0.000 1.430 0.976) 1.731 2.383 ( 0.000 0.511 0.933) 1.063 2.387 ( 0.000 -1.131 -0.308) 1.172 2.464 ( 0.000 1.914 -6.088) 6.381 2.504 ( 0.000 -1.200 2.385) 2.670 2.557 ( 0.000 -2.217 -1.741) 2.819 2.625 ( 0.000 -0.607 1.872) 1.968 2.662 ( 0.000 0.107 -2.604) 2.606 2.731 ( 0.000 -3.841 4.010) 5.553 2.769 ( 0.000 0.145 2.442) 2.446 2.832 ( 0.000 -0.279 -1.576) 1.601 2.849 ( 0.000 -8.783 -3.666) 9.517 2.904 ( 0.000 -2.353 -0.850) 2.501 2.938 ( 0.000 -2.034 -3.478) 4.029 2.980 ( 0.000 -4.648 2.276) 5.175 3.014 ( 0.000 -4.468 0.891) 4.556 3.051 ( 0.000 -1.149 0.570) 1.282 3.069 ( 0.000 -2.987 -0.755) 3.081 3.104 ( 0.000 -0.898 2.941) 3.075 3.126 ( 0.000 -0.228 0.203) 0.305 3.143 ( 0.000 -1.560 -0.183) 1.570 3.154 ( 0.000 0.794 0.547) 0.964 3.194 ( 0.000 0.588 0.068) 0.592 3.210 ( 0.000 -0.003 -4.083) 4.083 3.247 ( 0.000 2.502 -1.190) 2.771 3.267 ( 0.000 0.831 -1.959) 2.128 3.352 ( 0.000 5.016 2.090) 5.434 3.403 ( 0.000 4.824 -2.514) 5.440 3.480 ( 0.000 0.319 2.420) 2.441 3.552 ( 0.000 -1.120 -3.837) 3.997 3.676 ( 0.000 -3.048 1.653) 3.467 3.710 ( 0.000 -2.627 -1.540) 3.045 3.784 ( 0.000 1.230 1.442) 1.895 3.804 ( 0.000 -1.335 -0.270) 1.362 3.832 ( 0.000 4.133 -0.105) 4.134 3.843 ( 0.000 5.930 -1.077) 6.027 4.002 ( 0.000 -0.707 1.950) 2.074 4.049 ( 0.000 -0.939 -2.130) 2.328 4.143 ( 0.000 3.438 0.518) 3.477 4.167 ( 0.000 1.303 -1.601) 2.064 4.240 ( 0.000 0.717 1.322) 1.504 4.267 ( 0.000 0.545 -1.387) 1.490 4.435 ( 0.000 -2.047 0.556) 2.121 4.448 ( 0.000 -2.726 -0.610) 2.793 4.512 ( 0.000 0.103 0.500) 0.510 4.514 ( 0.000 -0.442 0.362) 0.572 4.566 ( 0.000 0.254 0.986) 1.018 4.567 ( 0.000 -0.347 0.896) 0.961 4.585 ( 0.000 1.708 1.620) 2.354 4.601 ( 0.000 2.808 -0.336) 2.829 4.610 ( 0.000 1.717 1.055) 2.015 4.643 ( 0.000 1.402 -1.918) 2.376 4.686 ( 0.000 -2.677 1.940) 3.306 4.721 ( 0.000 -2.523 -1.437) 2.903 6.616 ( 0.000 0.566 0.361) 0.672 6.622 ( 0.000 0.430 -0.159) 0.458 6.664 ( 0.000 -0.600 0.051) 0.602 6.665 ( 0.000 -0.613 -0.068) 0.617 12.179 ( 0.000 1.278 -0.447) 1.354 12.199 ( 0.000 0.918 -2.214) 2.397 12.451 ( 0.000 0.609 1.887) 1.983 12.477 ( 0.000 0.625 -0.406) 0.745 12.506 ( 0.000 1.454 0.830) 1.674 12.534 ( 0.000 0.772 -1.485) 1.673 12.583 ( 0.000 1.016 0.879) 1.343 12.607 ( 0.000 -0.675 -1.296) 1.462 12.737 ( 0.000 0.563 1.705) 1.795 12.765 ( 0.000 -0.772 -0.987) 1.253 13.018 ( 0.000 -2.194 2.131) 3.059 13.045 ( 0.000 -2.840 -0.264) 2.853 ======================= Grid point 56 (23/27) ======================= q-point: ( 0.20 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( 6.437 0.841 8.562) 10.744 0.826 ( 7.399 1.889 -0.728) 7.671 0.866 ( 5.565 3.311 4.322) 7.785 0.972 ( 1.386 3.428 -2.332) 4.372 1.057 ( 1.011 -1.360 0.997) 1.966 1.101 ( 1.301 0.625 -3.648) 3.923 1.184 ( -1.261 -0.143 2.708) 2.990 1.213 ( -3.030 1.194 -0.730) 3.338 1.257 ( 5.548 0.084 6.527) 8.567 1.307 ( 1.449 0.951 0.057) 1.734 1.319 ( 0.818 2.245 1.003) 2.592 1.349 ( 0.287 -2.376 0.842) 2.537 1.394 ( 3.211 -2.381 1.760) 4.368 1.440 ( -1.128 -3.940 1.543) 4.379 1.517 ( 1.137 -0.503 -0.220) 1.262 1.560 ( -1.483 -4.255 -0.625) 4.549 1.572 ( 2.031 1.968 -3.409) 4.429 1.579 ( 1.170 -1.478 -1.715) 2.549 1.639 ( -1.856 1.297 3.843) 4.460 1.678 ( -2.412 -0.663 -1.106) 2.735 1.750 ( 2.084 2.286 3.086) 4.370 1.821 ( 4.113 2.576 1.111) 4.978 1.832 ( -0.076 4.463 -1.424) 4.685 1.867 ( 0.796 4.255 -1.483) 4.576 2.225 ( 0.271 -1.985 2.023) 2.847 2.232 ( -0.500 -1.837 1.719) 2.565 2.354 ( -0.224 0.460 -0.053) 0.514 2.363 ( -0.520 -0.603 0.616) 1.007 2.402 ( 0.247 1.703 -0.829) 1.910 2.435 ( -2.095 3.012 -4.364) 5.702 2.486 ( -1.224 -1.475 3.039) 3.593 2.535 ( -2.847 -2.163 -0.827) 3.669 2.608 ( -1.556 -0.264 2.265) 2.760 2.640 ( -5.015 -1.869 3.435) 6.359 2.653 ( -1.860 -1.320 -2.889) 3.681 2.707 ( -4.345 -0.464 -0.143) 4.372 2.797 ( -2.276 -1.917 -3.429) 4.540 2.815 ( -3.329 2.790 -3.344) 5.481 2.853 ( -0.605 -2.893 0.021) 2.955 2.897 ( -1.535 -3.279 -2.978) 4.688 3.014 ( -1.244 -2.648 3.361) 4.456 3.033 ( -1.891 -2.435 2.571) 4.015 3.049 ( 1.320 -2.217 2.563) 3.637 3.068 ( -0.365 -2.349 0.007) 2.377 3.109 ( -2.066 0.051 0.517) 2.130 3.115 ( 0.269 -1.164 2.106) 2.421 3.151 ( 0.159 -0.485 -1.515) 1.599 3.165 ( -1.861 1.179 -1.320) 2.568 3.173 ( 2.092 0.552 1.210) 2.479 3.230 ( 4.866 -2.783 -4.326) 7.081 3.257 ( 1.764 2.871 -1.746) 3.795 3.274 ( 0.503 3.222 -3.044) 4.461 3.385 ( 1.022 1.428 0.791) 1.926 3.408 ( 3.020 2.148 -1.094) 3.863 3.560 ( 3.720 -0.713 -0.521) 3.823 3.579 ( 1.103 -1.104 -1.608) 2.241 3.644 ( -0.733 -3.065 2.692) 4.144 3.695 ( -0.730 -3.553 -2.179) 4.232 3.810 ( 1.198 2.001 1.969) 3.052 3.838 ( 1.766 1.970 -0.651) 2.724 3.843 ( -0.348 3.082 0.275) 3.114 3.859 ( 0.009 5.745 -0.942) 5.821 4.013 ( 1.360 -3.564 2.264) 4.436 4.058 ( 1.742 -2.199 -1.670) 3.265 4.157 ( -0.244 2.022 0.564) 2.113 4.174 ( -0.027 3.889 -0.710) 3.954 4.246 ( 0.879 0.204 0.192) 0.923 4.263 ( 2.223 0.460 -1.474) 2.707 4.430 ( -0.662 -1.112 0.939) 1.599 4.446 ( -0.743 -1.039 -0.382) 1.333 4.495 ( -2.008 0.811 1.237) 2.494 4.519 ( -0.038 -0.815 -0.638) 1.036 4.537 ( -1.799 0.926 1.642) 2.606 4.550 ( -0.387 1.142 0.398) 1.270 4.561 ( -0.643 0.897 0.470) 1.199 4.568 ( -1.614 0.365 0.188) 1.665 4.622 ( 0.989 0.818 1.858) 2.258 4.666 ( 0.712 0.191 -2.122) 2.246 4.715 ( 1.444 -2.512 1.397) 3.216 4.741 ( 0.900 -2.562 -1.110) 2.934 6.618 ( 0.173 0.606 0.355) 0.723 6.624 ( 0.110 0.502 -0.135) 0.532 6.666 ( 0.188 -0.558 0.054) 0.591 6.668 ( 0.187 -0.554 -0.089) 0.592 12.199 ( 1.824 1.533 -0.490) 2.433 12.219 ( 1.712 0.998 -2.146) 2.921 12.402 ( -3.576 0.666 0.979) 3.767 12.424 ( -3.849 0.342 -1.122) 4.024 12.497 ( -0.704 2.022 0.970) 2.350 12.522 ( -0.991 1.293 -1.283) 2.073 12.590 ( 0.687 -0.522 0.795) 1.174 12.614 ( 0.436 -1.346 -1.373) 1.971 12.743 ( 0.138 1.776 2.381) 2.974 12.777 ( -0.174 0.872 -0.779) 1.182 13.011 ( -0.258 -3.132 1.685) 3.565 13.027 ( -0.972 -3.529 0.290) 3.672 ======================= Grid point 57 (24/27) ======================= q-point: ( 0.40 0.20 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( 6.958 -2.121 5.179) 8.929 0.936 ( -0.097 -0.913 -1.908) 2.117 0.983 ( 3.620 -0.450 2.453) 4.396 1.005 ( 3.177 1.341 2.100) 4.038 1.052 ( -0.972 -1.114 0.166) 1.488 1.116 ( -3.753 4.535 4.048) 7.144 1.169 ( 2.821 0.843 -2.694) 3.991 1.202 ( 1.563 0.072 -1.728) 2.331 1.290 ( 0.112 -0.310 1.036) 1.087 1.321 ( 0.060 2.805 -0.711) 2.894 1.380 ( 1.839 -2.263 0.409) 2.945 1.398 ( 2.113 -2.225 1.690) 3.503 1.439 ( 1.267 -5.905 2.626) 6.586 1.457 ( 0.903 -3.019 0.535) 3.196 1.511 ( 0.195 -5.634 0.224) 5.642 1.529 ( -1.901 -6.012 -1.638) 6.515 1.568 ( -0.295 0.842 3.179) 3.302 1.583 ( -1.928 4.566 1.615) 5.213 1.630 ( 1.209 1.329 -1.865) 2.590 1.655 ( -0.139 2.938 -3.523) 4.589 1.813 ( 3.298 2.384 3.218) 5.188 1.851 ( 1.310 4.977 0.468) 5.168 1.877 ( 0.438 1.440 2.113) 2.595 1.896 ( 1.054 2.091 0.441) 2.383 2.197 ( -0.799 -0.990 1.668) 2.098 2.224 ( -1.953 -2.221 -0.784) 3.059 2.343 ( 0.746 0.433 1.918) 2.103 2.365 ( -0.603 0.475 0.208) 0.795 2.396 ( 0.447 1.525 -0.963) 1.859 2.400 ( -0.282 0.816 -1.118) 1.413 2.441 ( -3.098 -2.951 0.377) 4.295 2.455 ( -3.533 -2.267 -0.773) 4.269 2.563 ( -0.675 1.548 2.715) 3.198 2.576 ( -1.125 1.920 1.832) 2.882 2.628 ( -0.441 -0.468 -0.277) 0.700 2.644 ( -1.735 0.865 0.236) 1.953 2.767 ( 0.242 4.132 -4.463) 6.088 2.779 ( -0.324 5.917 -4.542) 7.467 2.866 ( 1.269 -4.268 -0.105) 4.454 2.888 ( -0.338 -4.774 -1.562) 5.035 2.976 ( -1.308 1.129 2.776) 3.270 2.995 ( -0.852 -1.735 1.656) 2.545 3.016 ( -2.093 1.471 -0.437) 2.595 3.043 ( -2.546 -1.770 -2.080) 3.733 3.090 ( 0.500 -0.600 1.816) 1.976 3.104 ( -0.895 -0.154 1.396) 1.666 3.133 ( -0.602 -1.736 -1.369) 2.291 3.134 ( -0.622 -1.210 -1.863) 2.307 3.224 ( 1.592 1.726 0.925) 2.524 3.248 ( -0.781 3.282 -1.451) 3.672 3.353 ( 5.645 0.293 0.694) 5.695 3.385 ( 4.818 -1.109 -2.093) 5.369 3.418 ( 1.276 -0.185 -1.134) 1.717 3.433 ( -0.796 0.061 -2.624) 2.743 3.553 ( -1.224 -5.243 1.449) 5.576 3.587 ( -1.717 -5.107 -1.674) 5.642 3.695 ( 2.585 0.005 0.199) 2.592 3.702 ( 2.675 0.140 -0.446) 2.716 3.774 ( -2.952 0.408 1.690) 3.426 3.798 ( -3.367 0.814 -0.473) 3.496 3.868 ( 0.984 4.120 0.414) 4.256 3.872 ( 0.765 4.669 0.204) 4.736 4.058 ( 2.280 -2.229 1.470) 3.511 4.088 ( -0.041 -1.938 -1.235) 2.299 4.144 ( -0.107 2.652 0.602) 2.722 4.157 ( -1.005 2.805 -0.649) 3.050 4.291 ( 2.881 -1.138 2.173) 3.784 4.327 ( 0.748 -3.204 -0.315) 3.305 4.414 ( -0.301 1.670 0.152) 1.704 4.421 ( -0.952 1.400 -0.004) 1.693 4.450 ( -0.577 1.564 0.372) 1.708 4.483 ( -2.622 2.087 -2.237) 4.029 4.537 ( 0.939 0.816 1.384) 1.861 4.541 ( 0.460 0.673 1.091) 1.362 4.563 ( 0.642 -0.054 0.435) 0.777 4.575 ( 0.023 0.383 -0.317) 0.497 4.639 ( 0.703 -0.693 1.978) 2.210 4.659 ( -1.037 -1.247 0.238) 1.640 4.733 ( 0.465 -2.808 0.098) 2.848 4.744 ( -0.456 -2.812 -0.793) 2.957 6.622 ( 0.173 0.672 0.242) 0.735 6.625 ( -0.023 0.637 0.021) 0.638 6.671 ( 0.151 -0.503 0.052) 0.528 6.671 ( 0.093 -0.498 -0.024) 0.507 12.253 ( 2.926 1.456 -1.095) 3.447 12.263 ( 2.185 1.110 -1.782) 3.031 12.328 ( -2.858 0.840 -0.004) 2.979 12.341 ( -3.585 0.472 -1.397) 3.876 12.488 ( 0.049 2.100 0.434) 2.145 12.499 ( -0.923 1.830 -0.596) 2.135 12.606 ( 0.657 -1.961 0.170) 2.075 12.617 ( -0.273 -2.108 -0.807) 2.274 12.738 ( -0.149 3.169 1.673) 3.586 12.752 ( -1.416 2.860 0.431) 3.220 13.014 ( 0.287 -4.346 0.900) 4.447 13.017 ( -0.099 -4.489 0.612) 4.532 ======================= Grid point 60 (25/27) ======================= q-point: ( 0.00 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( 0.000 5.401 2.010) 5.762 0.765 ( 0.000 0.605 -2.422) 2.496 0.974 ( 0.000 9.780 11.497) 15.094 0.987 ( 0.000 0.118 3.112) 3.115 1.032 ( 0.000 -2.822 -0.250) 2.833 1.145 ( 0.000 -4.946 7.633) 9.095 1.168 ( 0.000 -1.564 -0.783) 1.749 1.172 ( 0.000 7.150 -6.564) 9.706 1.202 ( 0.000 -3.745 -3.474) 5.108 1.254 ( 0.000 2.801 -0.997) 2.973 1.307 ( 0.000 -3.261 0.315) 3.276 1.326 ( 0.000 -4.455 -2.347) 5.036 1.358 ( 0.000 1.894 6.506) 6.776 1.390 ( 0.000 -3.090 1.664) 3.509 1.507 ( 0.000 4.340 1.534) 4.603 1.559 ( 0.000 1.444 0.910) 1.707 1.564 ( 0.000 0.340 -0.010) 0.340 1.622 ( 0.000 6.140 -6.380) 8.855 1.673 ( 0.000 -8.066 1.491) 8.203 1.682 ( 0.000 0.659 1.815) 1.931 1.786 ( 0.000 2.494 1.802) 3.077 1.792 ( 0.000 1.969 1.470) 2.458 1.897 ( 0.000 0.894 1.149) 1.456 1.900 ( 0.000 0.167 -0.283) 0.329 2.196 ( 0.000 -0.550 0.850) 1.012 2.200 ( 0.000 -1.277 1.149) 1.718 2.383 ( 0.000 3.546 0.318) 3.560 2.395 ( 0.000 2.033 -0.494) 2.092 2.410 ( 0.000 1.262 -0.422) 1.331 2.458 ( 0.000 -2.565 2.054) 3.286 2.483 ( 0.000 -1.231 -6.448) 6.565 2.507 ( 0.000 -3.349 -2.724) 4.317 2.593 ( 0.000 -0.859 3.790) 3.886 2.635 ( 0.000 -4.479 -0.685) 4.531 2.701 ( 0.000 -0.141 -0.232) 0.272 2.703 ( 0.000 -1.790 0.418) 1.838 2.787 ( 0.000 0.194 1.259) 1.274 2.800 ( 0.000 -1.776 -0.033) 1.776 2.876 ( 0.000 -0.731 -2.092) 2.216 2.888 ( 0.000 -2.258 -2.670) 3.497 2.924 ( 0.000 -0.710 -0.851) 1.109 2.945 ( 0.000 -2.559 -1.139) 2.801 3.046 ( 0.000 0.316 0.266) 0.413 3.054 ( 0.000 -0.061 -0.225) 0.233 3.088 ( 0.000 0.013 2.207) 2.207 3.108 ( 0.000 -1.588 1.206) 1.994 3.136 ( 0.000 0.968 -1.541) 1.820 3.157 ( 0.000 -0.838 -1.074) 1.363 3.207 ( 0.000 0.475 0.807) 0.936 3.210 ( 0.000 0.074 -1.213) 1.216 3.281 ( 0.000 0.929 -0.745) 1.191 3.282 ( 0.000 0.593 -0.207) 0.628 3.430 ( 0.000 2.816 1.736) 3.308 3.453 ( 0.000 0.436 -0.717) 0.839 3.508 ( 0.000 2.792 1.211) 3.043 3.550 ( 0.000 -0.713 -1.893) 2.023 3.630 ( 0.000 -0.955 0.407) 1.038 3.652 ( 0.000 -2.859 -1.470) 3.215 3.778 ( 0.000 -0.391 0.077) 0.399 3.789 ( 0.000 -0.723 -0.694) 1.003 3.910 ( 0.000 3.535 1.829) 3.981 3.931 ( 0.000 2.509 0.785) 2.629 3.987 ( 0.000 -0.093 0.202) 0.222 4.018 ( 0.000 -2.202 -1.782) 2.833 4.203 ( 0.000 1.752 0.035) 1.753 4.205 ( 0.000 1.963 0.116) 1.966 4.262 ( 0.000 1.559 0.262) 1.581 4.276 ( 0.000 0.212 -0.949) 0.972 4.396 ( 0.000 -1.579 -0.348) 1.617 4.400 ( 0.000 -1.966 -0.717) 2.092 4.526 ( 0.000 1.511 0.911) 1.764 4.532 ( 0.000 1.889 0.398) 1.930 4.554 ( 0.000 -1.138 1.243) 1.686 4.561 ( 0.000 -0.775 0.622) 0.994 4.604 ( 0.000 0.588 2.965) 3.022 4.629 ( 0.000 -2.186 1.808) 2.837 4.638 ( 0.000 0.703 0.054) 0.705 4.645 ( 0.000 1.323 -1.010) 1.664 4.662 ( 0.000 0.361 -2.407) 2.434 4.670 ( 0.000 -2.158 -1.441) 2.595 6.631 ( 0.000 0.930 0.194) 0.950 6.634 ( 0.000 0.794 -0.096) 0.799 6.649 ( 0.000 -0.934 0.088) 0.938 6.651 ( 0.000 -0.900 -0.053) 0.901 12.209 ( 0.000 1.477 -0.991) 1.778 12.217 ( 0.000 0.672 -1.672) 1.802 12.461 ( 0.000 0.433 0.936) 1.031 12.473 ( 0.000 -0.856 -0.220) 0.883 12.542 ( 0.000 2.015 -0.111) 2.019 12.549 ( 0.000 0.850 -0.735) 1.124 12.591 ( 0.000 -0.804 -0.696) 1.064 12.593 ( 0.000 -0.304 -0.797) 0.853 12.748 ( 0.000 0.476 0.867) 0.989 12.754 ( 0.000 -0.351 0.257) 0.435 12.982 ( 0.000 -1.073 2.234) 2.478 12.993 ( 0.000 -2.150 1.305) 2.515 ======================= Grid point 61 (26/27) ======================= q-point: ( 0.20 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.733 ( 2.021 3.763 2.457) 4.928 0.791 ( 2.597 -2.365 -3.138) 4.710 0.991 ( 2.160 3.877 6.401) 7.789 1.027 ( 1.973 4.017 5.295) 6.933 1.059 ( 4.114 0.875 2.767) 5.034 1.128 ( -1.564 -1.266 3.368) 3.924 1.155 ( -1.650 0.234 -2.899) 3.344 1.211 ( 0.686 -0.561 -3.209) 3.329 1.249 ( 3.504 0.437 -0.636) 3.588 1.267 ( 2.836 -2.452 1.047) 3.893 1.295 ( -0.505 -5.552 -0.918) 5.650 1.339 ( 1.175 -1.702 -0.974) 2.286 1.361 ( -0.697 0.587 0.806) 1.217 1.366 ( 0.977 -2.200 1.382) 2.776 1.520 ( -2.918 0.312 0.348) 2.956 1.525 ( -3.545 -0.205 -0.059) 3.552 1.574 ( 2.644 3.588 2.446) 5.084 1.632 ( -0.785 -0.701 -1.632) 1.942 1.681 ( 1.845 3.096 2.143) 4.193 1.709 ( 3.199 2.411 -1.467) 4.266 1.813 ( 1.294 3.821 2.917) 4.978 1.843 ( 3.470 0.817 0.831) 3.660 1.869 ( -1.231 -0.329 1.811) 2.214 1.894 ( -0.449 -1.561 -0.746) 1.787 2.202 ( 0.484 -0.309 0.989) 1.143 2.209 ( 0.555 -0.777 0.092) 0.959 2.345 ( -2.372 -0.222 -0.205) 2.391 2.356 ( -2.186 -0.629 -1.085) 2.520 2.410 ( -1.255 -0.105 0.317) 1.298 2.450 ( -1.794 -3.118 -1.005) 3.735 2.477 ( 0.108 2.157 -1.833) 2.833 2.505 ( -1.138 -0.844 -2.079) 2.516 2.602 ( 0.916 1.254 4.652) 4.904 2.632 ( -1.850 -0.895 1.647) 2.634 2.660 ( -1.652 1.411 -1.548) 2.668 2.681 ( -1.235 -1.125 -1.218) 2.068 2.790 ( 0.763 -0.475 -0.087) 0.903 2.793 ( -0.120 -1.910 -0.071) 1.915 2.839 ( -2.063 -0.858 -2.060) 3.039 2.848 ( -2.056 -0.752 -2.803) 3.557 2.963 ( 1.785 -1.384 0.838) 2.409 2.975 ( 1.322 -2.106 0.414) 2.521 3.033 ( -0.573 -1.080 0.543) 1.337 3.040 ( -0.917 -1.035 0.008) 1.382 3.087 ( -0.848 0.601 1.697) 1.990 3.110 ( -0.856 -1.238 0.524) 1.594 3.144 ( 2.030 0.876 -1.173) 2.502 3.168 ( 0.404 -1.024 -0.879) 1.409 3.199 ( 1.425 1.091 -0.494) 1.861 3.210 ( -0.404 0.071 -0.809) 0.908 3.297 ( 1.720 1.678 -0.506) 2.456 3.316 ( 2.219 0.336 -1.487) 2.692 3.404 ( -2.230 1.886 -0.742) 3.013 3.438 ( -0.476 -0.376 -2.705) 2.772 3.554 ( 0.809 1.128 2.081) 2.501 3.584 ( -2.906 -1.048 0.301) 3.104 3.610 ( 4.747 0.236 0.252) 4.760 3.632 ( 0.728 -2.463 -1.389) 2.920 3.839 ( 3.124 1.175 0.778) 3.427 3.853 ( 3.282 -0.029 -0.397) 3.306 3.902 ( -1.831 2.544 1.798) 3.614 3.936 ( -3.362 0.451 -0.919) 3.515 3.965 ( 2.405 0.493 1.851) 3.075 4.009 ( 0.930 -2.699 -1.868) 3.411 4.198 ( 0.004 1.861 1.139) 2.182 4.218 ( 0.160 0.097 -0.680) 0.705 4.255 ( -0.270 1.194 0.457) 1.306 4.269 ( -0.175 -0.026 -0.755) 0.775 4.417 ( 1.626 -0.035 0.086) 1.629 4.428 ( 1.678 -0.917 -0.768) 2.061 4.505 ( -1.865 0.605 0.449) 2.011 4.511 ( -1.449 0.006 -0.019) 1.449 4.549 ( 0.271 0.333 1.693) 1.746 4.559 ( 0.574 -0.474 0.854) 1.133 4.592 ( -0.985 3.214 1.643) 3.741 4.614 ( -1.490 2.706 -0.411) 3.116 4.631 ( -0.065 0.427 0.728) 0.846 4.654 ( 0.370 -1.921 0.194) 1.966 4.661 ( -0.259 -2.243 -0.714) 2.368 4.684 ( 0.233 -3.180 -1.482) 3.516 6.633 ( 0.233 0.954 0.209) 1.004 6.636 ( 0.217 0.836 -0.090) 0.868 6.652 ( 0.237 -0.907 0.110) 0.943 6.654 ( 0.243 -0.874 -0.062) 0.909 12.231 ( 1.880 1.482 -1.006) 2.596 12.239 ( 1.817 0.711 -1.577) 2.508 12.414 ( -3.465 0.623 0.137) 3.524 12.424 ( -3.665 -0.387 -0.844) 3.781 12.535 ( -0.344 1.831 0.119) 1.867 12.545 ( -0.288 0.867 -0.555) 1.069 12.581 ( -0.681 -0.430 -0.548) 0.974 12.588 ( -0.348 -1.198 -1.024) 1.614 12.777 ( 1.914 1.589 1.470) 2.889 12.791 ( 2.151 0.229 0.144) 2.168 12.953 ( -2.241 -2.062 2.020) 3.654 12.962 ( -2.302 -2.744 1.311) 3.814 ======================= Grid point 62 (27/27) ======================= q-point: ( 0.40 0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( 6.707 1.210 1.631) 7.008 0.882 ( 5.653 -3.834 -2.997) 7.460 0.979 ( -5.045 2.054 1.895) 5.767 1.017 ( -5.812 -1.521 -1.070) 6.103 1.113 ( 4.362 4.915 6.116) 8.977 1.145 ( 1.798 0.095 2.013) 2.701 1.190 ( 5.027 -1.607 3.205) 6.175 1.238 ( 1.210 1.867 0.299) 2.245 1.264 ( -1.643 -1.068 1.686) 2.585 1.266 ( -2.256 -0.731 1.623) 2.874 1.350 ( 3.138 -3.305 2.245) 5.080 1.368 ( 2.504 -1.016 -1.428) 3.056 1.387 ( 0.339 -3.213 -0.470) 3.265 1.401 ( 1.542 -2.512 -1.662) 3.384 1.437 ( -3.308 0.400 -0.965) 3.469 1.451 ( -2.502 -1.124 -1.287) 3.030 1.607 ( 1.705 2.285 0.457) 2.888 1.633 ( 1.868 -0.381 -1.811) 2.630 1.683 ( -3.360 3.929 0.081) 5.171 1.707 ( -3.346 1.341 -2.035) 4.140 1.853 ( 3.384 2.325 4.439) 6.047 1.889 ( 2.499 -0.767 1.718) 3.128 1.897 ( 0.202 0.915 2.327) 2.509 1.910 ( 1.196 -0.424 1.320) 1.830 2.209 ( 0.393 1.981 0.123) 2.023 2.220 ( 0.021 1.308 -1.048) 1.677 2.297 ( -1.478 -3.471 -0.474) 3.803 2.310 ( -2.082 -4.380 -1.843) 5.188 2.393 ( 0.235 0.990 0.467) 1.120 2.409 ( -1.074 -0.189 -0.640) 1.265 2.441 ( -2.555 0.210 -0.290) 2.580 2.448 ( -2.899 -0.505 -0.953) 3.093 2.610 ( 0.631 2.550 1.641) 3.097 2.626 ( 1.100 1.925 3.026) 3.751 2.634 ( -0.781 1.984 -0.522) 2.195 2.662 ( -1.511 0.521 -0.003) 1.598 2.805 ( 1.086 -1.075 -0.428) 1.587 2.817 ( -0.132 -1.009 -0.930) 1.378 2.823 ( 1.776 -0.585 -1.073) 2.156 2.839 ( 0.333 -0.846 -2.021) 2.216 2.970 ( 0.485 1.201 1.375) 1.890 2.992 ( -0.363 1.582 -0.337) 1.657 3.025 ( -0.221 -0.261 0.559) 0.655 3.036 ( 0.301 -0.777 -0.593) 1.023 3.077 ( 0.719 -1.337 0.580) 1.625 3.080 ( -0.652 -1.425 0.433) 1.626 3.120 ( -2.692 0.344 0.574) 2.774 3.127 ( -3.312 0.051 0.035) 3.313 3.262 ( 3.977 3.099 0.538) 5.070 3.308 ( 1.189 2.671 -3.404) 4.487 3.346 ( 3.923 -2.441 -0.818) 4.692 3.362 ( 4.799 -0.316 -2.461) 5.403 3.394 ( 1.755 -1.158 -1.008) 2.332 3.412 ( -1.427 -2.571 -2.463) 3.836 3.495 ( -4.790 -0.888 -0.071) 4.873 3.510 ( -5.044 -2.664 -1.480) 5.893 3.698 ( 3.947 0.998 1.549) 4.356 3.712 ( 4.294 0.050 0.476) 4.321 3.789 ( -4.566 1.121 1.442) 4.918 3.805 ( -4.470 -0.305 0.023) 4.481 3.941 ( 2.276 3.397 0.746) 4.157 3.948 ( 1.896 3.386 0.034) 3.881 4.014 ( 1.771 -2.313 1.411) 3.237 4.034 ( 0.232 -3.592 -0.520) 3.637 4.199 ( 0.190 3.001 0.430) 3.037 4.208 ( -0.634 2.566 -0.486) 2.688 4.258 ( 0.324 -2.242 0.644) 2.355 4.265 ( -0.330 -3.042 0.071) 3.061 4.446 ( 0.955 1.990 0.569) 2.279 4.461 ( 1.321 1.108 -0.637) 1.838 4.472 ( -0.970 0.897 0.915) 1.608 4.491 ( -0.769 -1.012 -0.566) 1.391 4.566 ( 1.125 1.595 1.397) 2.401 4.570 ( 0.320 1.661 0.861) 1.898 4.585 ( -0.468 2.932 -0.216) 2.977 4.593 ( 0.191 2.006 -0.232) 2.028 4.624 ( -0.412 -0.803 1.082) 1.410 4.633 ( -1.443 -1.026 0.062) 1.771 4.664 ( 0.272 -4.323 0.221) 4.338 4.676 ( -0.728 -4.126 -0.923) 4.290 6.639 ( 0.201 1.011 0.165) 1.044 6.640 ( 0.075 0.968 0.016) 0.971 6.657 ( 0.172 -0.902 0.096) 0.923 6.658 ( 0.098 -0.884 0.003) 0.889 12.281 ( 2.590 1.199 -1.211) 3.100 12.285 ( 2.282 0.844 -1.370) 2.792 12.342 ( -2.899 0.563 -0.778) 3.054 12.347 ( -3.218 0.058 -1.321) 3.479 12.531 ( 0.094 2.279 -0.019) 2.281 12.538 ( -0.395 2.057 -0.569) 2.170 12.572 ( -0.032 -1.710 -0.287) 1.734 12.578 ( -0.510 -1.950 -0.843) 2.185 12.806 ( 0.742 4.087 1.572) 4.441 12.815 ( 0.020 3.780 0.726) 3.849 12.915 ( -0.771 -5.398 1.419) 5.635 12.921 ( -1.174 -5.277 0.936) 5.487 =================== 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 3/12000 10.0 23.251 20.642 18.591 0.000 0.000 0.000 3/12000 20.0 6.691 5.494 4.699 0.000 0.000 0.000 3/12000 30.0 3.236 2.788 2.275 0.000 0.000 0.000 3/12000 40.0 2.029 1.800 1.432 0.000 0.000 0.000 3/12000 50.0 1.466 1.323 1.038 0.000 0.000 0.000 3/12000 60.0 1.150 1.050 0.816 0.000 0.000 0.000 3/12000 70.0 0.950 0.877 0.676 0.000 0.000 0.000 3/12000 80.0 0.813 0.760 0.580 0.000 0.000 0.000 3/12000 90.0 0.713 0.679 0.511 0.000 0.000 0.000 3/12000 100.0 0.639 0.622 0.460 0.000 0.000 0.000 3/12000 110.0 0.581 0.581 0.421 0.000 0.000 0.000 3/12000 120.0 0.535 0.551 0.391 0.000 0.000 0.000 3/12000 130.0 0.498 0.529 0.367 0.000 0.000 0.000 3/12000 140.0 0.467 0.511 0.347 0.000 0.000 0.000 3/12000 150.0 0.441 0.498 0.331 0.000 0.000 0.000 3/12000 160.0 0.419 0.487 0.317 0.000 0.000 0.000 3/12000 170.0 0.400 0.478 0.305 0.000 0.000 0.000 3/12000 180.0 0.383 0.470 0.294 0.000 0.000 0.000 3/12000 190.0 0.368 0.462 0.285 0.000 0.000 0.000 3/12000 200.0 0.355 0.455 0.277 0.000 0.000 0.000 3/12000 210.0 0.343 0.449 0.269 0.000 0.000 0.000 3/12000 220.0 0.332 0.442 0.262 0.000 0.000 0.000 3/12000 230.0 0.322 0.436 0.256 0.000 0.000 0.000 3/12000 240.0 0.312 0.430 0.250 0.000 0.000 0.000 3/12000 250.0 0.304 0.424 0.245 0.000 0.000 0.000 3/12000 260.0 0.296 0.418 0.239 0.000 0.000 0.000 3/12000 270.0 0.288 0.413 0.234 0.000 0.000 0.000 3/12000 280.0 0.281 0.407 0.230 0.000 0.000 0.000 3/12000 290.0 0.275 0.401 0.225 0.000 0.000 0.000 3/12000 300.0 0.269 0.396 0.221 0.000 0.000 0.000 3/12000 310.0 0.263 0.391 0.217 0.000 0.000 0.000 3/12000 320.0 0.257 0.385 0.213 0.000 0.000 0.000 3/12000 330.0 0.252 0.380 0.210 0.000 0.000 0.000 3/12000 340.0 0.247 0.375 0.206 0.000 0.000 0.000 3/12000 350.0 0.242 0.370 0.203 0.000 0.000 0.000 3/12000 360.0 0.238 0.365 0.199 0.000 0.000 0.000 3/12000 370.0 0.233 0.360 0.196 0.000 0.000 0.000 3/12000 380.0 0.229 0.356 0.193 0.000 0.000 0.000 3/12000 390.0 0.225 0.351 0.190 0.000 0.000 0.000 3/12000 400.0 0.221 0.347 0.187 0.000 0.000 0.000 3/12000 410.0 0.218 0.342 0.185 0.000 0.000 0.000 3/12000 420.0 0.214 0.338 0.182 0.000 0.000 0.000 3/12000 430.0 0.211 0.334 0.179 0.000 0.000 0.000 3/12000 440.0 0.207 0.330 0.177 0.000 0.000 0.000 3/12000 450.0 0.204 0.325 0.175 0.000 0.000 0.000 3/12000 460.0 0.201 0.322 0.172 0.000 0.000 0.000 3/12000 470.0 0.198 0.318 0.170 0.000 0.000 0.000 3/12000 480.0 0.195 0.314 0.168 0.000 0.000 0.000 3/12000 490.0 0.193 0.310 0.166 0.000 0.000 0.000 3/12000 500.0 0.190 0.307 0.164 0.000 0.000 0.000 3/12000 510.0 0.187 0.303 0.162 0.000 0.000 0.000 3/12000 520.0 0.185 0.300 0.160 0.000 0.000 0.000 3/12000 530.0 0.182 0.296 0.158 0.000 0.000 0.000 3/12000 540.0 0.180 0.293 0.156 0.000 0.000 0.000 3/12000 550.0 0.178 0.290 0.154 0.000 0.000 0.000 3/12000 560.0 0.175 0.287 0.152 0.000 0.000 0.000 3/12000 570.0 0.173 0.284 0.150 0.000 0.000 0.000 3/12000 580.0 0.171 0.281 0.149 0.000 0.000 0.000 3/12000 590.0 0.169 0.278 0.147 0.000 0.000 0.000 3/12000 600.0 0.167 0.275 0.146 0.000 0.000 0.000 3/12000 610.0 0.165 0.272 0.144 0.000 0.000 0.000 3/12000 620.0 0.163 0.270 0.143 0.000 0.000 0.000 3/12000 630.0 0.162 0.267 0.141 0.000 0.000 0.000 3/12000 640.0 0.160 0.264 0.140 0.000 0.000 0.000 3/12000 650.0 0.158 0.262 0.138 0.000 0.000 0.000 3/12000 660.0 0.156 0.259 0.137 0.000 0.000 0.000 3/12000 670.0 0.155 0.257 0.135 0.000 0.000 0.000 3/12000 680.0 0.153 0.254 0.134 0.000 0.000 0.000 3/12000 690.0 0.151 0.252 0.133 0.000 0.000 0.000 3/12000 700.0 0.150 0.250 0.132 0.000 0.000 0.000 3/12000 710.0 0.148 0.247 0.130 0.000 0.000 0.000 3/12000 720.0 0.147 0.245 0.129 0.000 0.000 0.000 3/12000 730.0 0.145 0.243 0.128 0.000 0.000 0.000 3/12000 740.0 0.144 0.241 0.127 0.000 0.000 0.000 3/12000 750.0 0.143 0.239 0.126 0.000 0.000 0.000 3/12000 760.0 0.141 0.237 0.124 0.000 0.000 0.000 3/12000 770.0 0.140 0.235 0.123 0.000 0.000 0.000 3/12000 780.0 0.139 0.233 0.122 0.000 0.000 0.000 3/12000 790.0 0.137 0.231 0.121 0.000 0.000 0.000 3/12000 800.0 0.136 0.229 0.120 0.000 0.000 0.000 3/12000 810.0 0.135 0.227 0.119 0.000 0.000 0.000 3/12000 820.0 0.134 0.225 0.118 0.000 0.000 0.000 3/12000 830.0 0.132 0.223 0.117 0.000 0.000 0.000 3/12000 840.0 0.131 0.221 0.116 0.000 0.000 0.000 3/12000 850.0 0.130 0.220 0.115 0.000 0.000 0.000 3/12000 860.0 0.129 0.218 0.114 0.000 0.000 0.000 3/12000 870.0 0.128 0.216 0.114 0.000 0.000 0.000 3/12000 880.0 0.127 0.215 0.113 0.000 0.000 0.000 3/12000 890.0 0.126 0.213 0.112 0.000 0.000 0.000 3/12000 900.0 0.125 0.211 0.111 0.000 0.000 0.000 3/12000 910.0 0.124 0.210 0.110 0.000 0.000 0.000 3/12000 920.0 0.123 0.208 0.109 0.000 0.000 0.000 3/12000 930.0 0.122 0.207 0.108 0.000 0.000 0.000 3/12000 940.0 0.121 0.205 0.108 0.000 0.000 0.000 3/12000 950.0 0.120 0.204 0.107 0.000 0.000 0.000 3/12000 960.0 0.119 0.202 0.106 0.000 0.000 0.000 3/12000 970.0 0.118 0.201 0.105 0.000 0.000 0.000 3/12000 980.0 0.117 0.199 0.105 0.000 0.000 0.000 3/12000 990.0 0.116 0.198 0.104 0.000 0.000 0.000 3/12000 1000.0 0.116 0.197 0.103 0.000 0.000 0.000 3/12000 Thermal conductivity related properties were written into "kappa-m555.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:10:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|