----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 18:51:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.165798520127043 0.000000000000000 0.000000000000000 b 0.000000000000000 6.976297419999998 0.000000000000000 c -5.664698135995408 0.000000000000000 12.102406458779218 Atomic positions (fractional): *1 K 0.78017164958180 0.39974522871677 0.66927610507686 39.098 2 K 0.21982835041820 0.89974522871677 0.83072389492314 39.098 3 K 0.21982835041820 0.60025477128323 0.33072389492314 39.098 4 K 0.78017164958180 0.10025477128323 0.16927610507686 39.098 *5 K 0.75874576866735 0.66689522970190 0.96682446578409 39.098 6 K 0.24125423133265 0.16689522970190 0.53317553421591 39.098 7 K 0.24125423133265 0.33310477029810 0.03317553421591 39.098 8 K 0.75874576866735 0.83310477029810 0.46682446578409 39.098 *9 Sb 0.67829893122000 0.89990268247821 0.71316254869250 121.760 10 Sb 0.32170106878000 0.39990268247820 0.78683745130750 121.760 11 Sb 0.32170106878000 0.10009731752180 0.28683745130750 121.760 12 Sb 0.67829893122000 0.60009731752179 0.21316254869250 121.760 *13 Sb 0.68147202137804 0.16660402721918 0.87774993854237 121.760 14 Sb 0.31852797862196 0.66660402721918 0.62225006145763 121.760 15 Sb 0.31852797862196 0.83339597278082 0.12225006145763 121.760 16 Sb 0.68147202137804 0.33339597278082 0.37774993854237 121.760 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.165798520127043 0.000000000000000 0.000000000000000 b 0.000000000000000 6.976297419999998 0.000000000000000 c -5.664698135995408 0.000000000000000 12.102406458779218 Atomic positions (fractional): *1 K 0.78017164958180 0.39974522871677 0.66927610507686 39.098 > 1 2 K 0.21982835041820 0.89974522871677 0.83072389492314 39.098 > 2 3 K 0.21982835041820 0.60025477128323 0.33072389492314 39.098 > 3 4 K 0.78017164958180 0.10025477128323 0.16927610507686 39.098 > 4 *5 K 0.75874576866735 0.66689522970190 0.96682446578409 39.098 > 5 6 K 0.24125423133265 0.16689522970190 0.53317553421591 39.098 > 6 7 K 0.24125423133265 0.33310477029810 0.03317553421591 39.098 > 7 8 K 0.75874576866735 0.83310477029810 0.46682446578409 39.098 > 8 *9 Sb 0.67829893122000 0.89990268247821 0.71316254869250 121.760 > 9 10 Sb 0.32170106878000 0.39990268247820 0.78683745130750 121.760 > 10 11 Sb 0.32170106878000 0.10009731752180 0.28683745130750 121.760 > 11 12 Sb 0.67829893122000 0.60009731752179 0.21316254869250 121.760 > 12 *13 Sb 0.68147202137804 0.16660402721918 0.87774993854237 121.760 > 13 14 Sb 0.31852797862196 0.66660402721918 0.62225006145763 121.760 > 14 15 Sb 0.31852797862196 0.83339597278082 0.12225006145763 121.760 > 15 16 Sb 0.68147202137804 0.33339597278082 0.37774993854237 121.760 > 16 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.331597040254087 0.000000000000000 0.000000000000000 b 0.000000000000000 13.952594839999996 0.000000000000000 c -11.329396271990817 0.000000000000000 24.204812917558435 Atomic positions (fractional): *1 K 0.39008582479090 0.19987261435838 0.33463805253843 39.098 > 1 2 K 0.89008582479090 0.19987261435838 0.33463805253843 39.098 > 1 3 K 0.39008582479090 0.69987261435838 0.33463805253843 39.098 > 1 4 K 0.89008582479090 0.69987261435838 0.33463805253843 39.098 > 1 5 K 0.39008582479090 0.19987261435838 0.83463805253843 39.098 > 1 6 K 0.89008582479090 0.19987261435838 0.83463805253843 39.098 > 1 7 K 0.39008582479090 0.69987261435838 0.83463805253843 39.098 > 1 8 K 0.89008582479090 0.69987261435838 0.83463805253843 39.098 > 1 9 K 0.10991417520910 0.44987261435838 0.41536194746157 39.098 > 2 10 K 0.60991417520910 0.44987261435838 0.41536194746157 39.098 > 2 11 K 0.10991417520910 0.94987261435838 0.41536194746157 39.098 > 2 12 K 0.60991417520910 0.94987261435838 0.41536194746157 39.098 > 2 13 K 0.10991417520910 0.44987261435838 0.91536194746157 39.098 > 2 14 K 0.60991417520910 0.44987261435838 0.91536194746157 39.098 > 2 15 K 0.10991417520910 0.94987261435838 0.91536194746157 39.098 > 2 16 K 0.60991417520910 0.94987261435838 0.91536194746157 39.098 > 2 17 K 0.10991417520910 0.30012738564162 0.16536194746157 39.098 > 3 18 K 0.60991417520910 0.30012738564162 0.16536194746157 39.098 > 3 19 K 0.10991417520910 0.80012738564162 0.16536194746157 39.098 > 3 20 K 0.60991417520910 0.80012738564162 0.16536194746157 39.098 > 3 21 K 0.10991417520910 0.30012738564162 0.66536194746157 39.098 > 3 22 K 0.60991417520910 0.30012738564162 0.66536194746157 39.098 > 3 23 K 0.10991417520910 0.80012738564162 0.66536194746157 39.098 > 3 24 K 0.60991417520910 0.80012738564162 0.66536194746157 39.098 > 3 25 K 0.39008582479090 0.05012738564162 0.08463805253843 39.098 > 4 26 K 0.89008582479090 0.05012738564162 0.08463805253843 39.098 > 4 27 K 0.39008582479090 0.55012738564162 0.08463805253843 39.098 > 4 28 K 0.89008582479090 0.55012738564162 0.08463805253843 39.098 > 4 29 K 0.39008582479090 0.05012738564162 0.58463805253843 39.098 > 4 30 K 0.89008582479090 0.05012738564162 0.58463805253843 39.098 > 4 31 K 0.39008582479090 0.55012738564162 0.58463805253843 39.098 > 4 32 K 0.89008582479090 0.55012738564162 0.58463805253843 39.098 > 4 *33 K 0.37937288433368 0.33344761485095 0.48341223289205 39.098 > 5 34 K 0.87937288433368 0.33344761485095 0.48341223289205 39.098 > 5 35 K 0.37937288433368 0.83344761485095 0.48341223289205 39.098 > 5 36 K 0.87937288433368 0.83344761485095 0.48341223289205 39.098 > 5 37 K 0.37937288433368 0.33344761485095 0.98341223289205 39.098 > 5 38 K 0.87937288433368 0.33344761485095 0.98341223289205 39.098 > 5 39 K 0.37937288433368 0.83344761485095 0.98341223289205 39.098 > 5 40 K 0.87937288433368 0.83344761485095 0.98341223289205 39.098 > 5 41 K 0.12062711566632 0.08344761485095 0.26658776710795 39.098 > 6 42 K 0.62062711566632 0.08344761485095 0.26658776710795 39.098 > 6 43 K 0.12062711566632 0.58344761485095 0.26658776710795 39.098 > 6 44 K 0.62062711566632 0.58344761485095 0.26658776710795 39.098 > 6 45 K 0.12062711566632 0.08344761485095 0.76658776710795 39.098 > 6 46 K 0.62062711566632 0.08344761485095 0.76658776710795 39.098 > 6 47 K 0.12062711566632 0.58344761485095 0.76658776710795 39.098 > 6 48 K 0.62062711566632 0.58344761485095 0.76658776710795 39.098 > 6 49 K 0.12062711566632 0.16655238514905 0.01658776710795 39.098 > 7 50 K 0.62062711566632 0.16655238514905 0.01658776710795 39.098 > 7 51 K 0.12062711566632 0.66655238514905 0.01658776710795 39.098 > 7 52 K 0.62062711566632 0.66655238514905 0.01658776710795 39.098 > 7 53 K 0.12062711566632 0.16655238514905 0.51658776710795 39.098 > 7 54 K 0.62062711566632 0.16655238514905 0.51658776710795 39.098 > 7 55 K 0.12062711566632 0.66655238514905 0.51658776710795 39.098 > 7 56 K 0.62062711566632 0.66655238514905 0.51658776710795 39.098 > 7 57 K 0.37937288433368 0.41655238514905 0.23341223289205 39.098 > 8 58 K 0.87937288433368 0.41655238514905 0.23341223289205 39.098 > 8 59 K 0.37937288433368 0.91655238514905 0.23341223289205 39.098 > 8 60 K 0.87937288433368 0.91655238514905 0.23341223289205 39.098 > 8 61 K 0.37937288433368 0.41655238514905 0.73341223289205 39.098 > 8 62 K 0.87937288433368 0.41655238514905 0.73341223289205 39.098 > 8 63 K 0.37937288433368 0.91655238514905 0.73341223289205 39.098 > 8 64 K 0.87937288433368 0.91655238514905 0.73341223289205 39.098 > 8 *65 Sb 0.33914946561000 0.44995134123910 0.35658127434625 121.760 > 9 66 Sb 0.83914946561000 0.44995134123910 0.35658127434625 121.760 > 9 67 Sb 0.33914946561000 0.94995134123910 0.35658127434625 121.760 > 9 68 Sb 0.83914946561000 0.94995134123910 0.35658127434625 121.760 > 9 69 Sb 0.33914946561000 0.44995134123910 0.85658127434625 121.760 > 9 70 Sb 0.83914946561000 0.44995134123910 0.85658127434625 121.760 > 9 71 Sb 0.33914946561000 0.94995134123910 0.85658127434625 121.760 > 9 72 Sb 0.83914946561000 0.94995134123910 0.85658127434625 121.760 > 9 73 Sb 0.16085053439000 0.19995134123910 0.39341872565375 121.760 > 10 74 Sb 0.66085053439000 0.19995134123910 0.39341872565375 121.760 > 10 75 Sb 0.16085053439000 0.69995134123910 0.39341872565375 121.760 > 10 76 Sb 0.66085053439000 0.69995134123910 0.39341872565375 121.760 > 10 77 Sb 0.16085053439000 0.19995134123910 0.89341872565375 121.760 > 10 78 Sb 0.66085053439000 0.19995134123910 0.89341872565375 121.760 > 10 79 Sb 0.16085053439000 0.69995134123910 0.89341872565375 121.760 > 10 80 Sb 0.66085053439000 0.69995134123910 0.89341872565375 121.760 > 10 81 Sb 0.16085053439000 0.05004865876090 0.14341872565375 121.760 > 11 82 Sb 0.66085053439000 0.05004865876090 0.14341872565375 121.760 > 11 83 Sb 0.16085053439000 0.55004865876090 0.14341872565375 121.760 > 11 84 Sb 0.66085053439000 0.55004865876090 0.14341872565375 121.760 > 11 85 Sb 0.16085053439000 0.05004865876090 0.64341872565375 121.760 > 11 86 Sb 0.66085053439000 0.05004865876090 0.64341872565375 121.760 > 11 87 Sb 0.16085053439000 0.55004865876090 0.64341872565375 121.760 > 11 88 Sb 0.66085053439000 0.55004865876090 0.64341872565375 121.760 > 11 89 Sb 0.33914946561000 0.30004865876090 0.10658127434625 121.760 > 12 90 Sb 0.83914946561000 0.30004865876090 0.10658127434625 121.760 > 12 91 Sb 0.33914946561000 0.80004865876090 0.10658127434625 121.760 > 12 92 Sb 0.83914946561000 0.80004865876090 0.10658127434625 121.760 > 12 93 Sb 0.33914946561000 0.30004865876090 0.60658127434625 121.760 > 12 94 Sb 0.83914946561000 0.30004865876090 0.60658127434625 121.760 > 12 95 Sb 0.33914946561000 0.80004865876090 0.60658127434625 121.760 > 12 96 Sb 0.83914946561000 0.80004865876090 0.60658127434625 121.760 > 12 *97 Sb 0.34073601068902 0.08330201360959 0.43887496927119 121.760 > 13 98 Sb 0.84073601068902 0.08330201360959 0.43887496927119 121.760 > 13 99 Sb 0.34073601068902 0.58330201360959 0.43887496927119 121.760 > 13 100 Sb 0.84073601068902 0.58330201360959 0.43887496927119 121.760 > 13 101 Sb 0.34073601068902 0.08330201360959 0.93887496927119 121.760 > 13 102 Sb 0.84073601068902 0.08330201360959 0.93887496927119 121.760 > 13 103 Sb 0.34073601068902 0.58330201360959 0.93887496927119 121.760 > 13 104 Sb 0.84073601068902 0.58330201360959 0.93887496927119 121.760 > 13 105 Sb 0.15926398931098 0.33330201360959 0.31112503072881 121.760 > 14 106 Sb 0.65926398931098 0.33330201360959 0.31112503072881 121.760 > 14 107 Sb 0.15926398931098 0.83330201360959 0.31112503072881 121.760 > 14 108 Sb 0.65926398931098 0.83330201360959 0.31112503072881 121.760 > 14 109 Sb 0.15926398931098 0.33330201360959 0.81112503072881 121.760 > 14 110 Sb 0.65926398931098 0.33330201360959 0.81112503072881 121.760 > 14 111 Sb 0.15926398931098 0.83330201360959 0.81112503072881 121.760 > 14 112 Sb 0.65926398931098 0.83330201360959 0.81112503072881 121.760 > 14 113 Sb 0.15926398931098 0.41669798639041 0.06112503072881 121.760 > 15 114 Sb 0.65926398931098 0.41669798639041 0.06112503072881 121.760 > 15 115 Sb 0.15926398931098 0.91669798639041 0.06112503072881 121.760 > 15 116 Sb 0.65926398931098 0.91669798639041 0.06112503072881 121.760 > 15 117 Sb 0.15926398931098 0.41669798639041 0.56112503072881 121.760 > 15 118 Sb 0.65926398931098 0.41669798639041 0.56112503072881 121.760 > 15 119 Sb 0.15926398931098 0.91669798639041 0.56112503072881 121.760 > 15 120 Sb 0.65926398931098 0.91669798639041 0.56112503072881 121.760 > 15 121 Sb 0.34073601068902 0.16669798639041 0.18887496927119 121.760 > 16 122 Sb 0.84073601068902 0.16669798639041 0.18887496927119 121.760 > 16 123 Sb 0.34073601068902 0.66669798639041 0.18887496927119 121.760 > 16 124 Sb 0.84073601068902 0.66669798639041 0.18887496927119 121.760 > 16 125 Sb 0.34073601068902 0.16669798639041 0.68887496927119 121.760 > 16 126 Sb 0.84073601068902 0.16669798639041 0.68887496927119 121.760 > 16 127 Sb 0.34073601068902 0.66669798639041 0.68887496927119 121.760 > 16 128 Sb 0.84073601068902 0.66669798639041 0.68887496927119 121.760 > 16 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.0618855 0.0000000 0.3888849 0.0000000 12.5803188 0.0000000 0.3889128 0.0000000 6.9005957 -------------------------- Born effective charges -------------------------- 1 K 1.2700030 0.0296338 -0.0048473 -0.0210129 1.1129208 -0.0415942 -0.1703520 0.1288470 0.9028261 2 K 1.2700030 -0.0296338 -0.0048473 0.0210129 1.1129208 0.0415942 -0.1703520 -0.1288470 0.9028261 3 K 1.2700030 0.0296338 -0.0048473 -0.0210129 1.1129208 -0.0415942 -0.1703520 0.1288470 0.9028261 4 K 1.2700030 -0.0296338 -0.0048473 0.0210129 1.1129208 0.0415942 -0.1703520 -0.1288470 0.9028261 5 K 0.9795759 -0.0010965 -0.0485484 0.1435106 1.2445415 -0.1194837 0.0645875 0.1018095 1.3101741 6 K 0.9795759 0.0010965 -0.0485484 -0.1435106 1.2445415 0.1194837 0.0645875 -0.1018095 1.3101741 7 K 0.9795759 -0.0010965 -0.0485484 0.1435106 1.2445415 -0.1194837 0.0645875 0.1018095 1.3101741 8 K 0.9795759 0.0010965 -0.0485484 -0.1435106 1.2445415 0.1194837 0.0645875 -0.1018095 1.3101741 9 Sb -1.4091463 0.3875883 0.1762592 0.2074741 -1.1449592 0.0768057 0.2791997 0.5779637 -0.8653675 10 Sb -1.4091463 -0.3875883 0.1762592 -0.2074741 -1.1449592 -0.0768057 0.2791997 -0.5779637 -0.8653675 11 Sb -1.4091463 0.3875883 0.1762592 0.2074741 -1.1449592 0.0768057 0.2791997 0.5779637 -0.8653675 12 Sb -1.4091463 -0.3875883 0.1762592 -0.2074741 -1.1449592 -0.0768057 0.2791997 -0.5779637 -0.8653675 13 Sb -0.8404326 -0.4746363 -0.1228635 -0.2070336 -1.2125032 0.0490792 -0.1734352 0.2619514 -1.3476327 14 Sb -0.8404326 0.4746363 -0.1228635 0.2070336 -1.2125032 -0.0490792 -0.1734352 -0.2619514 -1.3476327 15 Sb -0.8404326 -0.4746363 -0.1228635 -0.2070336 -1.2125032 0.0490792 -0.1734352 0.2619514 -1.3476327 16 Sb -0.8404326 0.4746363 -0.1228635 0.2070336 -1.2125032 -0.0490792 -0.1734352 -0.2619514 -1.3476327 ---------------------------------------------------------------------------- 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: 9696/9696 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2400 Number of blocks in projector: 2400 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: 512 Use submatrix version of eigh solver. (1) Block: 512 / 512 (2) Block: 250 / 512 (2) 242 eigenvectors found. (2) Block: 512 / 512 (2) 255 eigenvectors found. (2) Complementary block size: 15 (2) Compute compressed projector. (2) Use standard solver. (2) 7 eigenvectors found. (1) 504 eigenvectors found. (1) Complementary block size: 8 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 512 Use submatrix version of eigh solver. (1) Block: 512 / 512 (2) Block: 250 / 512 (2) 242 eigenvectors found. (2) Block: 512 / 512 (2) 255 eigenvectors found. (2) Complementary block size: 15 (2) Compute compressed projector. (2) Use standard solver. (2) 7 eigenvectors found. (1) 504 eigenvectors found. (1) Complementary block size: 8 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 512 Use submatrix version of eigh solver. (1) Block: 512 / 512 (2) Block: 250 / 512 (2) 243 eigenvectors found. (2) Block: 512 / 512 (2) 257 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 5 eigenvectors found. (1) 505 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 288 Use standard eigh solver. Tree of FC basis block matrices: - (2400, 2365), data: False |-- (288, 284), data: True |-- (288, 284), data: True |-- (288, 284), data: True |-- (512, 505), data: False |-- (512, 505), data: False |-- (512, 5), data: (512, 12) @ (12, 5) |-- (262, 257), data: True |-- (250, 243), data: True |-- (512, 504), data: False |-- (512, 504), data: False |-- (512, 7), data: (512, 15) @ (15, 7) |-- (262, 255), data: True |-- (250, 242), data: True |-- (512, 504), data: False |-- (512, 504), data: False |-- (512, 7), data: (512, 15) @ (15, 7) |-- (262, 255), data: True |-- (250, 242), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.012 Solver_block: 100 / 480 - Time: 1.104 Solver_block: 200 / 480 - Time: 0.891 Solver_block: 300 / 480 - Time: 0.929 Solver_block: 400 / 480 - Time: 0.912 Solver_block: 480 / 480 - Time: 0.779 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.880 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 384/384 Permutation basis: 9696/9696 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2400 Number of blocks in projector: 2400 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: 512 Use submatrix version of eigh solver. (1) Block: 512 / 512 (2) Block: 250 / 512 (2) 242 eigenvectors found. (2) Block: 512 / 512 (2) 255 eigenvectors found. (2) Complementary block size: 15 (2) Compute compressed projector. (2) Use standard solver. (2) 7 eigenvectors found. (1) 504 eigenvectors found. (1) Complementary block size: 8 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 512 Use submatrix version of eigh solver. (1) Block: 512 / 512 (2) Block: 250 / 512 (2) 242 eigenvectors found. (2) Block: 512 / 512 (2) 255 eigenvectors found. (2) Complementary block size: 15 (2) Compute compressed projector. (2) Use standard solver. (2) 7 eigenvectors found. (1) 504 eigenvectors found. (1) Complementary block size: 8 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 512 Use submatrix version of eigh solver. (1) Block: 512 / 512 (2) Block: 250 / 512 (2) 243 eigenvectors found. (2) Block: 512 / 512 (2) 257 eigenvectors found. (2) Complementary block size: 12 (2) Compute compressed projector. (2) Use standard solver. (2) 5 eigenvectors found. (1) 505 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 288 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 288 Use standard eigh solver. Tree of FC basis block matrices: - (2400, 2365), data: False |-- (288, 284), data: True |-- (288, 284), data: True |-- (288, 284), data: True |-- (512, 505), data: False |-- (512, 505), data: False |-- (512, 5), data: (512, 12) @ (12, 5) |-- (262, 257), data: True |-- (250, 243), data: True |-- (512, 504), data: False |-- (512, 504), data: False |-- (512, 7), data: (512, 15) @ (15, 7) |-- (262, 255), data: True |-- (250, 242), data: True |-- (512, 504), data: False |-- (512, 504), data: False |-- (512, 7), data: (512, 15) @ (15, 7) |-- (262, 255), data: True |-- (250, 242), 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 2026-01-07 18:52:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:52:12]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.165798520127043 0.000000000000000 0.000000000000000 b 0.000000000000000 6.976297419999998 0.000000000000000 c -5.664698135995408 0.000000000000000 12.102406458779218 Atomic positions (fractional): 1 K 0.78017164958180 0.39974522871677 0.66927610507686 39.098 2 K 0.21982835041820 0.89974522871677 0.83072389492314 39.098 3 K 0.21982835041820 0.60025477128323 0.33072389492314 39.098 4 K 0.78017164958180 0.10025477128323 0.16927610507686 39.098 5 K 0.75874576866735 0.66689522970190 0.96682446578409 39.098 6 K 0.24125423133265 0.16689522970190 0.53317553421591 39.098 7 K 0.24125423133265 0.33310477029810 0.03317553421591 39.098 8 K 0.75874576866735 0.83310477029810 0.46682446578409 39.098 9 Sb 0.67829893122000 0.89990268247821 0.71316254869250 121.760 10 Sb 0.32170106878000 0.39990268247820 0.78683745130750 121.760 11 Sb 0.32170106878000 0.10009731752180 0.28683745130750 121.760 12 Sb 0.67829893122000 0.60009731752179 0.21316254869250 121.760 13 Sb 0.68147202137804 0.16660402721918 0.87774993854237 121.760 14 Sb 0.31852797862196 0.66660402721918 0.62225006145763 121.760 15 Sb 0.31852797862196 0.83339597278082 0.12225006145763 121.760 16 Sb 0.68147202137804 0.33339597278082 0.37774993854237 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.331597040254087 0.000000000000000 0.000000000000000 b 0.000000000000000 13.952594839999996 0.000000000000000 c -11.329396271990817 0.000000000000000 24.204812917558435 Atomic positions (fractional): 1 K 0.39008582479090 0.19987261435838 0.33463805253843 39.098 > 1 2 K 0.89008582479090 0.19987261435838 0.33463805253843 39.098 > 1 3 K 0.39008582479090 0.69987261435838 0.33463805253843 39.098 > 1 4 K 0.89008582479090 0.69987261435838 0.33463805253843 39.098 > 1 5 K 0.39008582479090 0.19987261435838 0.83463805253843 39.098 > 1 6 K 0.89008582479090 0.19987261435838 0.83463805253843 39.098 > 1 7 K 0.39008582479090 0.69987261435838 0.83463805253843 39.098 > 1 8 K 0.89008582479090 0.69987261435838 0.83463805253843 39.098 > 1 9 K 0.10991417520910 0.44987261435838 0.41536194746157 39.098 > 9 10 K 0.60991417520910 0.44987261435838 0.41536194746157 39.098 > 9 11 K 0.10991417520910 0.94987261435838 0.41536194746157 39.098 > 9 12 K 0.60991417520910 0.94987261435838 0.41536194746157 39.098 > 9 13 K 0.10991417520910 0.44987261435838 0.91536194746157 39.098 > 9 14 K 0.60991417520910 0.44987261435838 0.91536194746157 39.098 > 9 15 K 0.10991417520910 0.94987261435838 0.91536194746157 39.098 > 9 16 K 0.60991417520910 0.94987261435838 0.91536194746157 39.098 > 9 17 K 0.10991417520910 0.30012738564162 0.16536194746157 39.098 > 17 18 K 0.60991417520910 0.30012738564162 0.16536194746157 39.098 > 17 19 K 0.10991417520910 0.80012738564162 0.16536194746157 39.098 > 17 20 K 0.60991417520910 0.80012738564162 0.16536194746157 39.098 > 17 21 K 0.10991417520910 0.30012738564162 0.66536194746157 39.098 > 17 22 K 0.60991417520910 0.30012738564162 0.66536194746157 39.098 > 17 23 K 0.10991417520910 0.80012738564162 0.66536194746157 39.098 > 17 24 K 0.60991417520910 0.80012738564162 0.66536194746157 39.098 > 17 25 K 0.39008582479090 0.05012738564162 0.08463805253843 39.098 > 25 26 K 0.89008582479090 0.05012738564162 0.08463805253843 39.098 > 25 27 K 0.39008582479090 0.55012738564162 0.08463805253843 39.098 > 25 28 K 0.89008582479090 0.55012738564162 0.08463805253843 39.098 > 25 29 K 0.39008582479090 0.05012738564162 0.58463805253843 39.098 > 25 30 K 0.89008582479090 0.05012738564162 0.58463805253843 39.098 > 25 31 K 0.39008582479090 0.55012738564162 0.58463805253843 39.098 > 25 32 K 0.89008582479090 0.55012738564162 0.58463805253843 39.098 > 25 33 K 0.37937288433368 0.33344761485095 0.48341223289205 39.098 > 33 34 K 0.87937288433368 0.33344761485095 0.48341223289205 39.098 > 33 35 K 0.37937288433368 0.83344761485095 0.48341223289205 39.098 > 33 36 K 0.87937288433368 0.83344761485095 0.48341223289205 39.098 > 33 37 K 0.37937288433368 0.33344761485095 0.98341223289205 39.098 > 33 38 K 0.87937288433368 0.33344761485095 0.98341223289205 39.098 > 33 39 K 0.37937288433368 0.83344761485095 0.98341223289205 39.098 > 33 40 K 0.87937288433368 0.83344761485095 0.98341223289205 39.098 > 33 41 K 0.12062711566632 0.08344761485095 0.26658776710795 39.098 > 41 42 K 0.62062711566632 0.08344761485095 0.26658776710795 39.098 > 41 43 K 0.12062711566632 0.58344761485095 0.26658776710795 39.098 > 41 44 K 0.62062711566632 0.58344761485095 0.26658776710795 39.098 > 41 45 K 0.12062711566632 0.08344761485095 0.76658776710795 39.098 > 41 46 K 0.62062711566632 0.08344761485095 0.76658776710795 39.098 > 41 47 K 0.12062711566632 0.58344761485095 0.76658776710795 39.098 > 41 48 K 0.62062711566632 0.58344761485095 0.76658776710795 39.098 > 41 49 K 0.12062711566632 0.16655238514905 0.01658776710795 39.098 > 49 50 K 0.62062711566632 0.16655238514905 0.01658776710795 39.098 > 49 51 K 0.12062711566632 0.66655238514905 0.01658776710795 39.098 > 49 52 K 0.62062711566632 0.66655238514905 0.01658776710795 39.098 > 49 53 K 0.12062711566632 0.16655238514905 0.51658776710795 39.098 > 49 54 K 0.62062711566632 0.16655238514905 0.51658776710795 39.098 > 49 55 K 0.12062711566632 0.66655238514905 0.51658776710795 39.098 > 49 56 K 0.62062711566632 0.66655238514905 0.51658776710795 39.098 > 49 57 K 0.37937288433368 0.41655238514905 0.23341223289205 39.098 > 57 58 K 0.87937288433368 0.41655238514905 0.23341223289205 39.098 > 57 59 K 0.37937288433368 0.91655238514905 0.23341223289205 39.098 > 57 60 K 0.87937288433368 0.91655238514905 0.23341223289205 39.098 > 57 61 K 0.37937288433368 0.41655238514905 0.73341223289205 39.098 > 57 62 K 0.87937288433368 0.41655238514905 0.73341223289205 39.098 > 57 63 K 0.37937288433368 0.91655238514905 0.73341223289205 39.098 > 57 64 K 0.87937288433368 0.91655238514905 0.73341223289205 39.098 > 57 65 Sb 0.33914946561000 0.44995134123910 0.35658127434625 121.760 > 65 66 Sb 0.83914946561000 0.44995134123910 0.35658127434625 121.760 > 65 67 Sb 0.33914946561000 0.94995134123910 0.35658127434625 121.760 > 65 68 Sb 0.83914946561000 0.94995134123910 0.35658127434625 121.760 > 65 69 Sb 0.33914946561000 0.44995134123910 0.85658127434625 121.760 > 65 70 Sb 0.83914946561000 0.44995134123910 0.85658127434625 121.760 > 65 71 Sb 0.33914946561000 0.94995134123910 0.85658127434625 121.760 > 65 72 Sb 0.83914946561000 0.94995134123910 0.85658127434625 121.760 > 65 73 Sb 0.16085053439000 0.19995134123910 0.39341872565375 121.760 > 73 74 Sb 0.66085053439000 0.19995134123910 0.39341872565375 121.760 > 73 75 Sb 0.16085053439000 0.69995134123910 0.39341872565375 121.760 > 73 76 Sb 0.66085053439000 0.69995134123910 0.39341872565375 121.760 > 73 77 Sb 0.16085053439000 0.19995134123910 0.89341872565375 121.760 > 73 78 Sb 0.66085053439000 0.19995134123910 0.89341872565375 121.760 > 73 79 Sb 0.16085053439000 0.69995134123910 0.89341872565375 121.760 > 73 80 Sb 0.66085053439000 0.69995134123910 0.89341872565375 121.760 > 73 81 Sb 0.16085053439000 0.05004865876090 0.14341872565375 121.760 > 81 82 Sb 0.66085053439000 0.05004865876090 0.14341872565375 121.760 > 81 83 Sb 0.16085053439000 0.55004865876090 0.14341872565375 121.760 > 81 84 Sb 0.66085053439000 0.55004865876090 0.14341872565375 121.760 > 81 85 Sb 0.16085053439000 0.05004865876090 0.64341872565375 121.760 > 81 86 Sb 0.66085053439000 0.05004865876090 0.64341872565375 121.760 > 81 87 Sb 0.16085053439000 0.55004865876090 0.64341872565375 121.760 > 81 88 Sb 0.66085053439000 0.55004865876090 0.64341872565375 121.760 > 81 89 Sb 0.33914946561000 0.30004865876090 0.10658127434625 121.760 > 89 90 Sb 0.83914946561000 0.30004865876090 0.10658127434625 121.760 > 89 91 Sb 0.33914946561000 0.80004865876090 0.10658127434625 121.760 > 89 92 Sb 0.83914946561000 0.80004865876090 0.10658127434625 121.760 > 89 93 Sb 0.33914946561000 0.30004865876090 0.60658127434625 121.760 > 89 94 Sb 0.83914946561000 0.30004865876090 0.60658127434625 121.760 > 89 95 Sb 0.33914946561000 0.80004865876090 0.60658127434625 121.760 > 89 96 Sb 0.83914946561000 0.80004865876090 0.60658127434625 121.760 > 89 97 Sb 0.34073601068902 0.08330201360959 0.43887496927119 121.760 > 97 98 Sb 0.84073601068902 0.08330201360959 0.43887496927119 121.760 > 97 99 Sb 0.34073601068902 0.58330201360959 0.43887496927119 121.760 > 97 100 Sb 0.84073601068902 0.58330201360959 0.43887496927119 121.760 > 97 101 Sb 0.34073601068902 0.08330201360959 0.93887496927119 121.760 > 97 102 Sb 0.84073601068902 0.08330201360959 0.93887496927119 121.760 > 97 103 Sb 0.34073601068902 0.58330201360959 0.93887496927119 121.760 > 97 104 Sb 0.84073601068902 0.58330201360959 0.93887496927119 121.760 > 97 105 Sb 0.15926398931098 0.33330201360959 0.31112503072881 121.760 > 105 106 Sb 0.65926398931098 0.33330201360959 0.31112503072881 121.760 > 105 107 Sb 0.15926398931098 0.83330201360959 0.31112503072881 121.760 > 105 108 Sb 0.65926398931098 0.83330201360959 0.31112503072881 121.760 > 105 109 Sb 0.15926398931098 0.33330201360959 0.81112503072881 121.760 > 105 110 Sb 0.65926398931098 0.33330201360959 0.81112503072881 121.760 > 105 111 Sb 0.15926398931098 0.83330201360959 0.81112503072881 121.760 > 105 112 Sb 0.65926398931098 0.83330201360959 0.81112503072881 121.760 > 105 113 Sb 0.15926398931098 0.41669798639041 0.06112503072881 121.760 > 113 114 Sb 0.65926398931098 0.41669798639041 0.06112503072881 121.760 > 113 115 Sb 0.15926398931098 0.91669798639041 0.06112503072881 121.760 > 113 116 Sb 0.65926398931098 0.91669798639041 0.06112503072881 121.760 > 113 117 Sb 0.15926398931098 0.41669798639041 0.56112503072881 121.760 > 113 118 Sb 0.65926398931098 0.41669798639041 0.56112503072881 121.760 > 113 119 Sb 0.15926398931098 0.91669798639041 0.56112503072881 121.760 > 113 120 Sb 0.65926398931098 0.91669798639041 0.56112503072881 121.760 > 113 121 Sb 0.34073601068902 0.16669798639041 0.18887496927119 121.760 > 121 122 Sb 0.84073601068902 0.16669798639041 0.18887496927119 121.760 > 121 123 Sb 0.34073601068902 0.66669798639041 0.18887496927119 121.760 > 121 124 Sb 0.84073601068902 0.66669798639041 0.18887496927119 121.760 > 121 125 Sb 0.34073601068902 0.16669798639041 0.68887496927119 121.760 > 121 126 Sb 0.84073601068902 0.16669798639041 0.68887496927119 121.760 > 121 127 Sb 0.34073601068902 0.66669798639041 0.68887496927119 121.760 > 121 128 Sb 0.84073601068902 0.66669798639041 0.68887496927119 121.760 > 121 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.0618855 0.0000000 0.3888849 0.0000000 12.5803188 0.0000000 0.3889128 0.0000000 6.9005957 -------------------------- Born effective charges -------------------------- 1 K 1.2700030 0.0296338 -0.0048473 -0.0210129 1.1129208 -0.0415942 -0.1703520 0.1288470 0.9028261 2 K 1.2700030 -0.0296338 -0.0048473 0.0210129 1.1129208 0.0415942 -0.1703520 -0.1288470 0.9028261 3 K 1.2700030 0.0296338 -0.0048473 -0.0210129 1.1129208 -0.0415942 -0.1703520 0.1288470 0.9028261 4 K 1.2700030 -0.0296338 -0.0048473 0.0210129 1.1129208 0.0415942 -0.1703520 -0.1288470 0.9028261 5 K 0.9795759 -0.0010965 -0.0485484 0.1435106 1.2445415 -0.1194837 0.0645875 0.1018095 1.3101741 6 K 0.9795759 0.0010965 -0.0485484 -0.1435106 1.2445415 0.1194837 0.0645875 -0.1018095 1.3101741 7 K 0.9795759 -0.0010965 -0.0485484 0.1435106 1.2445415 -0.1194837 0.0645875 0.1018095 1.3101741 8 K 0.9795759 0.0010965 -0.0485484 -0.1435106 1.2445415 0.1194837 0.0645875 -0.1018095 1.3101741 9 Sb -1.4091463 0.3875883 0.1762592 0.2074741 -1.1449592 0.0768057 0.2791997 0.5779637 -0.8653675 10 Sb -1.4091463 -0.3875883 0.1762592 -0.2074741 -1.1449592 -0.0768057 0.2791997 -0.5779637 -0.8653675 11 Sb -1.4091463 0.3875883 0.1762592 0.2074741 -1.1449592 0.0768057 0.2791997 0.5779637 -0.8653675 12 Sb -1.4091463 -0.3875883 0.1762592 -0.2074741 -1.1449592 -0.0768057 0.2791997 -0.5779637 -0.8653675 13 Sb -0.8404326 -0.4746363 -0.1228635 -0.2070336 -1.2125032 0.0490792 -0.1734352 0.2619514 -1.3476327 14 Sb -0.8404326 0.4746363 -0.1228635 0.2070336 -1.2125032 -0.0490792 -0.1734352 -0.2619514 -1.3476327 15 Sb -0.8404326 -0.4746363 -0.1228635 -0.2070336 -1.2125032 0.0490792 -0.1734352 0.2619514 -1.3476327 16 Sb -0.8404326 0.4746363 -0.1228635 0.2070336 -1.2125032 -0.0490792 -0.1734352 -0.2619514 -1.3476327 ---------------------------------------------------------------------------- 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] [-0.0042 0.0000 0.0091] [ 0.0042 0.0000 -0.0091] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0042 0.0000 0.0091] [ 0.0042 0.0000 -0.0091] 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] [-0.0042 0.0000 0.0091] [ 0.0042 0.0000 -0.0091] 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] [-0.0042 0.0000 0.0091] [ 0.0042 0.0000 -0.0091] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000002 (xxx) -0.00000002 (xxx) -0.00000002 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (yz) 0.00000001 (yz) 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 2026-01-07 18:52:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 18:52:36]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_1/c (14) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.165798520127043 0.000000000000000 0.000000000000000 b 0.000000000000000 6.976297419999998 0.000000000000000 c -5.664698135995408 0.000000000000000 12.102406458779218 Atomic positions (fractional): 1 K 0.78017164958180 0.39974522871677 0.66927610507686 39.098 2 K 0.21982835041820 0.89974522871677 0.83072389492314 39.098 3 K 0.21982835041820 0.60025477128323 0.33072389492314 39.098 4 K 0.78017164958180 0.10025477128323 0.16927610507686 39.098 5 K 0.75874576866735 0.66689522970190 0.96682446578409 39.098 6 K 0.24125423133265 0.16689522970190 0.53317553421591 39.098 7 K 0.24125423133265 0.33310477029810 0.03317553421591 39.098 8 K 0.75874576866735 0.83310477029810 0.46682446578409 39.098 9 Sb 0.67829893122000 0.89990268247821 0.71316254869250 121.760 10 Sb 0.32170106878000 0.39990268247820 0.78683745130750 121.760 11 Sb 0.32170106878000 0.10009731752180 0.28683745130750 121.760 12 Sb 0.67829893122000 0.60009731752179 0.21316254869250 121.760 13 Sb 0.68147202137804 0.16660402721918 0.87774993854237 121.760 14 Sb 0.31852797862196 0.66660402721918 0.62225006145763 121.760 15 Sb 0.31852797862196 0.83339597278082 0.12225006145763 121.760 16 Sb 0.68147202137804 0.33339597278082 0.37774993854237 121.760 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.331597040254087 0.000000000000000 0.000000000000000 b 0.000000000000000 13.952594839999996 0.000000000000000 c -11.329396271990817 0.000000000000000 24.204812917558435 Atomic positions (fractional): 1 K 0.39008582479090 0.19987261435838 0.33463805253843 39.098 > 1 2 K 0.89008582479090 0.19987261435838 0.33463805253843 39.098 > 1 3 K 0.39008582479090 0.69987261435838 0.33463805253843 39.098 > 1 4 K 0.89008582479090 0.69987261435838 0.33463805253843 39.098 > 1 5 K 0.39008582479090 0.19987261435838 0.83463805253843 39.098 > 1 6 K 0.89008582479090 0.19987261435838 0.83463805253843 39.098 > 1 7 K 0.39008582479090 0.69987261435838 0.83463805253843 39.098 > 1 8 K 0.89008582479090 0.69987261435838 0.83463805253843 39.098 > 1 9 K 0.10991417520910 0.44987261435838 0.41536194746157 39.098 > 9 10 K 0.60991417520910 0.44987261435838 0.41536194746157 39.098 > 9 11 K 0.10991417520910 0.94987261435838 0.41536194746157 39.098 > 9 12 K 0.60991417520910 0.94987261435838 0.41536194746157 39.098 > 9 13 K 0.10991417520910 0.44987261435838 0.91536194746157 39.098 > 9 14 K 0.60991417520910 0.44987261435838 0.91536194746157 39.098 > 9 15 K 0.10991417520910 0.94987261435838 0.91536194746157 39.098 > 9 16 K 0.60991417520910 0.94987261435838 0.91536194746157 39.098 > 9 17 K 0.10991417520910 0.30012738564162 0.16536194746157 39.098 > 17 18 K 0.60991417520910 0.30012738564162 0.16536194746157 39.098 > 17 19 K 0.10991417520910 0.80012738564162 0.16536194746157 39.098 > 17 20 K 0.60991417520910 0.80012738564162 0.16536194746157 39.098 > 17 21 K 0.10991417520910 0.30012738564162 0.66536194746157 39.098 > 17 22 K 0.60991417520910 0.30012738564162 0.66536194746157 39.098 > 17 23 K 0.10991417520910 0.80012738564162 0.66536194746157 39.098 > 17 24 K 0.60991417520910 0.80012738564162 0.66536194746157 39.098 > 17 25 K 0.39008582479090 0.05012738564162 0.08463805253843 39.098 > 25 26 K 0.89008582479090 0.05012738564162 0.08463805253843 39.098 > 25 27 K 0.39008582479090 0.55012738564162 0.08463805253843 39.098 > 25 28 K 0.89008582479090 0.55012738564162 0.08463805253843 39.098 > 25 29 K 0.39008582479090 0.05012738564162 0.58463805253843 39.098 > 25 30 K 0.89008582479090 0.05012738564162 0.58463805253843 39.098 > 25 31 K 0.39008582479090 0.55012738564162 0.58463805253843 39.098 > 25 32 K 0.89008582479090 0.55012738564162 0.58463805253843 39.098 > 25 33 K 0.37937288433368 0.33344761485095 0.48341223289205 39.098 > 33 34 K 0.87937288433368 0.33344761485095 0.48341223289205 39.098 > 33 35 K 0.37937288433368 0.83344761485095 0.48341223289205 39.098 > 33 36 K 0.87937288433368 0.83344761485095 0.48341223289205 39.098 > 33 37 K 0.37937288433368 0.33344761485095 0.98341223289205 39.098 > 33 38 K 0.87937288433368 0.33344761485095 0.98341223289205 39.098 > 33 39 K 0.37937288433368 0.83344761485095 0.98341223289205 39.098 > 33 40 K 0.87937288433368 0.83344761485095 0.98341223289205 39.098 > 33 41 K 0.12062711566632 0.08344761485095 0.26658776710795 39.098 > 41 42 K 0.62062711566632 0.08344761485095 0.26658776710795 39.098 > 41 43 K 0.12062711566632 0.58344761485095 0.26658776710795 39.098 > 41 44 K 0.62062711566632 0.58344761485095 0.26658776710795 39.098 > 41 45 K 0.12062711566632 0.08344761485095 0.76658776710795 39.098 > 41 46 K 0.62062711566632 0.08344761485095 0.76658776710795 39.098 > 41 47 K 0.12062711566632 0.58344761485095 0.76658776710795 39.098 > 41 48 K 0.62062711566632 0.58344761485095 0.76658776710795 39.098 > 41 49 K 0.12062711566632 0.16655238514905 0.01658776710795 39.098 > 49 50 K 0.62062711566632 0.16655238514905 0.01658776710795 39.098 > 49 51 K 0.12062711566632 0.66655238514905 0.01658776710795 39.098 > 49 52 K 0.62062711566632 0.66655238514905 0.01658776710795 39.098 > 49 53 K 0.12062711566632 0.16655238514905 0.51658776710795 39.098 > 49 54 K 0.62062711566632 0.16655238514905 0.51658776710795 39.098 > 49 55 K 0.12062711566632 0.66655238514905 0.51658776710795 39.098 > 49 56 K 0.62062711566632 0.66655238514905 0.51658776710795 39.098 > 49 57 K 0.37937288433368 0.41655238514905 0.23341223289205 39.098 > 57 58 K 0.87937288433368 0.41655238514905 0.23341223289205 39.098 > 57 59 K 0.37937288433368 0.91655238514905 0.23341223289205 39.098 > 57 60 K 0.87937288433368 0.91655238514905 0.23341223289205 39.098 > 57 61 K 0.37937288433368 0.41655238514905 0.73341223289205 39.098 > 57 62 K 0.87937288433368 0.41655238514905 0.73341223289205 39.098 > 57 63 K 0.37937288433368 0.91655238514905 0.73341223289205 39.098 > 57 64 K 0.87937288433368 0.91655238514905 0.73341223289205 39.098 > 57 65 Sb 0.33914946561000 0.44995134123910 0.35658127434625 121.760 > 65 66 Sb 0.83914946561000 0.44995134123910 0.35658127434625 121.760 > 65 67 Sb 0.33914946561000 0.94995134123910 0.35658127434625 121.760 > 65 68 Sb 0.83914946561000 0.94995134123910 0.35658127434625 121.760 > 65 69 Sb 0.33914946561000 0.44995134123910 0.85658127434625 121.760 > 65 70 Sb 0.83914946561000 0.44995134123910 0.85658127434625 121.760 > 65 71 Sb 0.33914946561000 0.94995134123910 0.85658127434625 121.760 > 65 72 Sb 0.83914946561000 0.94995134123910 0.85658127434625 121.760 > 65 73 Sb 0.16085053439000 0.19995134123910 0.39341872565375 121.760 > 73 74 Sb 0.66085053439000 0.19995134123910 0.39341872565375 121.760 > 73 75 Sb 0.16085053439000 0.69995134123910 0.39341872565375 121.760 > 73 76 Sb 0.66085053439000 0.69995134123910 0.39341872565375 121.760 > 73 77 Sb 0.16085053439000 0.19995134123910 0.89341872565375 121.760 > 73 78 Sb 0.66085053439000 0.19995134123910 0.89341872565375 121.760 > 73 79 Sb 0.16085053439000 0.69995134123910 0.89341872565375 121.760 > 73 80 Sb 0.66085053439000 0.69995134123910 0.89341872565375 121.760 > 73 81 Sb 0.16085053439000 0.05004865876090 0.14341872565375 121.760 > 81 82 Sb 0.66085053439000 0.05004865876090 0.14341872565375 121.760 > 81 83 Sb 0.16085053439000 0.55004865876090 0.14341872565375 121.760 > 81 84 Sb 0.66085053439000 0.55004865876090 0.14341872565375 121.760 > 81 85 Sb 0.16085053439000 0.05004865876090 0.64341872565375 121.760 > 81 86 Sb 0.66085053439000 0.05004865876090 0.64341872565375 121.760 > 81 87 Sb 0.16085053439000 0.55004865876090 0.64341872565375 121.760 > 81 88 Sb 0.66085053439000 0.55004865876090 0.64341872565375 121.760 > 81 89 Sb 0.33914946561000 0.30004865876090 0.10658127434625 121.760 > 89 90 Sb 0.83914946561000 0.30004865876090 0.10658127434625 121.760 > 89 91 Sb 0.33914946561000 0.80004865876090 0.10658127434625 121.760 > 89 92 Sb 0.83914946561000 0.80004865876090 0.10658127434625 121.760 > 89 93 Sb 0.33914946561000 0.30004865876090 0.60658127434625 121.760 > 89 94 Sb 0.83914946561000 0.30004865876090 0.60658127434625 121.760 > 89 95 Sb 0.33914946561000 0.80004865876090 0.60658127434625 121.760 > 89 96 Sb 0.83914946561000 0.80004865876090 0.60658127434625 121.760 > 89 97 Sb 0.34073601068902 0.08330201360959 0.43887496927119 121.760 > 97 98 Sb 0.84073601068902 0.08330201360959 0.43887496927119 121.760 > 97 99 Sb 0.34073601068902 0.58330201360959 0.43887496927119 121.760 > 97 100 Sb 0.84073601068902 0.58330201360959 0.43887496927119 121.760 > 97 101 Sb 0.34073601068902 0.08330201360959 0.93887496927119 121.760 > 97 102 Sb 0.84073601068902 0.08330201360959 0.93887496927119 121.760 > 97 103 Sb 0.34073601068902 0.58330201360959 0.93887496927119 121.760 > 97 104 Sb 0.84073601068902 0.58330201360959 0.93887496927119 121.760 > 97 105 Sb 0.15926398931098 0.33330201360959 0.31112503072881 121.760 > 105 106 Sb 0.65926398931098 0.33330201360959 0.31112503072881 121.760 > 105 107 Sb 0.15926398931098 0.83330201360959 0.31112503072881 121.760 > 105 108 Sb 0.65926398931098 0.83330201360959 0.31112503072881 121.760 > 105 109 Sb 0.15926398931098 0.33330201360959 0.81112503072881 121.760 > 105 110 Sb 0.65926398931098 0.33330201360959 0.81112503072881 121.760 > 105 111 Sb 0.15926398931098 0.83330201360959 0.81112503072881 121.760 > 105 112 Sb 0.65926398931098 0.83330201360959 0.81112503072881 121.760 > 105 113 Sb 0.15926398931098 0.41669798639041 0.06112503072881 121.760 > 113 114 Sb 0.65926398931098 0.41669798639041 0.06112503072881 121.760 > 113 115 Sb 0.15926398931098 0.91669798639041 0.06112503072881 121.760 > 113 116 Sb 0.65926398931098 0.91669798639041 0.06112503072881 121.760 > 113 117 Sb 0.15926398931098 0.41669798639041 0.56112503072881 121.760 > 113 118 Sb 0.65926398931098 0.41669798639041 0.56112503072881 121.760 > 113 119 Sb 0.15926398931098 0.91669798639041 0.56112503072881 121.760 > 113 120 Sb 0.65926398931098 0.91669798639041 0.56112503072881 121.760 > 113 121 Sb 0.34073601068902 0.16669798639041 0.18887496927119 121.760 > 121 122 Sb 0.84073601068902 0.16669798639041 0.18887496927119 121.760 > 121 123 Sb 0.34073601068902 0.66669798639041 0.18887496927119 121.760 > 121 124 Sb 0.84073601068902 0.66669798639041 0.18887496927119 121.760 > 121 125 Sb 0.34073601068902 0.16669798639041 0.68887496927119 121.760 > 121 126 Sb 0.84073601068902 0.16669798639041 0.68887496927119 121.760 > 121 127 Sb 0.34073601068902 0.66669798639041 0.68887496927119 121.760 > 121 128 Sb 0.84073601068902 0.66669798639041 0.68887496927119 121.760 > 121 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.0618855 0.0000000 0.3888849 0.0000000 12.5803188 0.0000000 0.3889128 0.0000000 6.9005957 -------------------------- Born effective charges -------------------------- 1 K 1.2700030 0.0296338 -0.0048473 -0.0210129 1.1129208 -0.0415942 -0.1703520 0.1288470 0.9028261 2 K 1.2700030 -0.0296338 -0.0048473 0.0210129 1.1129208 0.0415942 -0.1703520 -0.1288470 0.9028261 3 K 1.2700030 0.0296338 -0.0048473 -0.0210129 1.1129208 -0.0415942 -0.1703520 0.1288470 0.9028261 4 K 1.2700030 -0.0296338 -0.0048473 0.0210129 1.1129208 0.0415942 -0.1703520 -0.1288470 0.9028261 5 K 0.9795759 -0.0010965 -0.0485484 0.1435106 1.2445415 -0.1194837 0.0645875 0.1018095 1.3101741 6 K 0.9795759 0.0010965 -0.0485484 -0.1435106 1.2445415 0.1194837 0.0645875 -0.1018095 1.3101741 7 K 0.9795759 -0.0010965 -0.0485484 0.1435106 1.2445415 -0.1194837 0.0645875 0.1018095 1.3101741 8 K 0.9795759 0.0010965 -0.0485484 -0.1435106 1.2445415 0.1194837 0.0645875 -0.1018095 1.3101741 9 Sb -1.4091463 0.3875883 0.1762592 0.2074741 -1.1449592 0.0768057 0.2791997 0.5779637 -0.8653675 10 Sb -1.4091463 -0.3875883 0.1762592 -0.2074741 -1.1449592 -0.0768057 0.2791997 -0.5779637 -0.8653675 11 Sb -1.4091463 0.3875883 0.1762592 0.2074741 -1.1449592 0.0768057 0.2791997 0.5779637 -0.8653675 12 Sb -1.4091463 -0.3875883 0.1762592 -0.2074741 -1.1449592 -0.0768057 0.2791997 -0.5779637 -0.8653675 13 Sb -0.8404326 -0.4746363 -0.1228635 -0.2070336 -1.2125032 0.0490792 -0.1734352 0.2619514 -1.3476327 14 Sb -0.8404326 0.4746363 -0.1228635 0.2070336 -1.2125032 -0.0490792 -0.1734352 -0.2619514 -1.3476327 15 Sb -0.8404326 -0.4746363 -0.1228635 -0.2070336 -1.2125032 0.0490792 -0.1734352 0.2619514 -1.3476327 16 Sb -0.8404326 0.4746363 -0.1228635 0.2070336 -1.2125032 -0.0490792 -0.1734352 -0.2619514 -1.3476327 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000002 (xxx) -0.00000002 (xxx) -0.00000002 (xxx) 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 ... [ 8 7 4 ] 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: 0.49, Number of G-points: 299, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/72) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 72 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 0.760 ( 0.000 0.000 0.000) 0.000 0.859 ( 0.000 0.000 0.000) 0.000 1.169 ( 0.000 0.000 0.000) 0.000 1.213 ( 0.000 0.000 0.000) 0.000 1.603 ( 0.000 0.000 0.000) 0.000 1.733 ( 0.000 0.000 0.000) 0.000 1.793 ( 0.000 0.000 0.000) 0.000 1.814 ( 0.000 0.000 0.000) 0.000 1.893 ( 0.000 0.000 0.000) 0.000 1.901 ( 0.000 0.000 0.000) 0.000 1.969 ( 0.000 0.000 0.000) 0.000 2.061 ( 0.000 0.000 0.000) 0.000 2.177 ( 0.000 0.000 0.000) 0.000 2.294 ( 0.000 0.000 0.000) 0.000 2.503 ( 0.000 0.000 0.000) 0.000 2.507 ( 0.000 0.000 0.000) 0.000 2.570 ( 0.000 0.000 0.000) 0.000 2.590 ( 0.000 0.000 0.000) 0.000 2.693 ( 0.000 0.000 0.000) 0.000 2.737 ( 0.000 0.000 0.000) 0.000 2.761 ( 0.000 0.000 0.000) 0.000 2.871 ( 0.000 0.000 0.000) 0.000 2.943 ( 0.000 0.000 0.000) 0.000 2.943 ( 0.000 0.000 0.000) 0.000 3.123 ( 0.000 0.000 0.000) 0.000 3.124 ( 0.000 0.000 0.000) 0.000 3.162 ( 0.000 0.000 0.000) 0.000 3.233 ( 0.000 0.000 0.000) 0.000 3.291 ( 0.000 0.000 0.000) 0.000 3.336 ( 0.000 0.000 0.000) 0.000 3.397 ( 0.000 0.000 0.000) 0.000 3.447 ( 0.000 0.000 0.000) 0.000 3.487 ( 0.000 0.000 0.000) 0.000 3.525 ( 0.000 0.000 0.000) 0.000 3.567 ( 0.000 0.000 0.000) 0.000 3.614 ( 0.000 0.000 0.000) 0.000 3.770 ( 0.000 0.000 0.000) 0.000 4.211 ( 0.000 0.000 0.000) 0.000 4.319 ( 0.000 0.000 0.000) 0.000 4.568 ( 0.000 0.000 0.000) 0.000 4.605 ( 0.000 0.000 0.000) 0.000 4.633 ( 0.000 0.000 0.000) 0.000 4.636 ( 0.000 0.000 0.000) 0.000 4.720 ( 0.000 0.000 0.000) 0.000 4.722 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/72) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.204 ( 8.183 0.000 5.163) 9.675 0.207 ( 7.220 0.000 8.990) 11.530 0.543 ( 24.050 0.000 9.708) 25.935 0.739 ( -1.421 0.000 -0.552) 1.525 0.809 ( -0.279 0.000 -8.180) 8.185 1.154 ( -0.907 0.000 -1.600) 1.839 1.228 ( 0.993 0.000 1.486) 1.788 1.587 ( -0.804 0.000 -1.106) 1.368 1.751 ( 0.984 0.000 0.705) 1.211 1.793 ( -1.329 0.000 -1.313) 1.868 1.819 ( 0.342 0.000 -1.512) 1.550 1.909 ( -0.354 0.000 1.400) 1.444 1.912 ( 1.164 0.000 1.817) 2.158 2.062 ( 1.556 0.000 -0.069) 1.558 2.063 ( -0.137 0.000 0.088) 0.163 2.162 ( -1.702 0.000 -0.407) 1.750 2.288 ( -6.400 0.000 -8.608) 10.726 2.443 ( -1.164 0.000 -4.983) 5.117 2.549 ( 2.707 0.000 -0.627) 2.779 2.570 ( -0.088 0.000 -1.624) 1.626 2.607 ( -1.303 0.000 3.707) 3.930 2.747 ( -1.928 0.000 2.036) 2.804 2.784 ( 6.377 0.000 5.474) 8.404 2.794 ( -4.042 0.000 5.507) 6.831 2.825 ( -3.159 0.000 -0.852) 3.272 2.939 ( 0.873 0.000 -3.084) 3.205 2.985 ( 2.226 0.000 1.133) 2.498 3.070 ( -7.188 0.000 0.802) 7.233 3.121 ( -0.425 0.000 1.078) 1.159 3.156 ( 1.395 0.000 1.296) 1.904 3.232 ( -0.433 0.000 -2.272) 2.313 3.333 ( 3.384 0.000 -4.337) 5.501 3.352 ( -1.723 0.000 4.885) 5.180 3.430 ( 2.370 0.000 1.088) 2.608 3.442 ( -0.279 0.000 -3.011) 3.024 3.496 ( -0.414 0.000 5.676) 5.691 3.566 ( 2.132 0.000 0.937) 2.329 3.613 ( 1.119 0.000 -2.504) 2.742 3.706 ( 0.040 0.000 -3.186) 3.187 3.766 ( -0.265 0.000 -0.549) 0.610 4.209 ( -0.653 0.000 0.791) 1.026 4.309 ( -0.941 0.000 -0.330) 0.997 4.567 ( 0.059 0.000 -0.208) 0.216 4.622 ( -0.708 0.000 -0.060) 0.711 4.630 ( -0.676 0.000 0.036) 0.677 4.633 ( 0.842 0.000 -1.633) 1.837 4.729 ( 0.582 0.000 0.124) 0.595 4.731 ( 0.987 0.000 0.173) 1.002 ======================= Grid point 2 (3/72) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.354 ( 4.563 0.000 4.362) 6.313 0.379 ( 2.692 0.000 8.891) 9.290 0.639 ( -3.911 0.000 -3.995) 5.591 0.800 ( 7.774 0.000 -5.944) 9.786 1.026 ( 17.690 0.000 7.647) 19.272 1.122 ( 0.809 0.000 -2.696) 2.815 1.265 ( 1.367 0.000 1.631) 2.128 1.564 ( -0.322 0.000 -1.916) 1.943 1.754 ( -1.881 0.000 -1.403) 2.347 1.771 ( 1.375 0.000 -0.253) 1.398 1.796 ( -2.054 0.000 -2.116) 2.949 1.910 ( 0.000 0.000 0.620) 0.620 1.955 ( 1.624 0.000 2.275) 2.795 2.052 ( -0.842 0.000 -0.603) 1.035 2.084 ( 1.076 0.000 -1.931) 2.211 2.113 ( -2.676 0.000 -1.480) 3.058 2.142 ( -3.693 0.000 -0.242) 3.701 2.379 ( -4.621 0.000 -2.329) 5.174 2.546 ( -0.974 0.000 -1.690) 1.951 2.579 ( -0.329 0.000 1.185) 1.229 2.588 ( -3.247 0.000 0.568) 3.296 2.678 ( -5.525 0.000 3.690) 6.643 2.763 ( -2.265 0.000 -1.622) 2.786 2.817 ( 2.511 0.000 -1.543) 2.947 2.907 ( -0.988 0.000 -1.795) 2.049 2.954 ( 6.796 0.000 2.973) 7.418 2.985 ( -1.799 0.000 2.360) 2.968 3.015 ( 1.294 0.000 -0.854) 1.551 3.144 ( 1.390 0.000 2.713) 3.048 3.163 ( -1.288 0.000 -3.235) 3.482 3.217 ( -1.118 0.000 4.437) 4.576 3.324 ( -2.397 0.000 2.106) 3.191 3.343 ( 0.539 0.000 -3.235) 3.279 3.467 ( 2.736 0.000 -0.528) 2.787 3.473 ( 0.535 0.000 0.770) 0.938 3.530 ( -0.055 0.000 3.729) 3.730 3.600 ( 2.558 0.000 -2.670) 3.698 3.617 ( 0.915 0.000 -0.121) 0.923 3.681 ( 0.213 0.000 -2.891) 2.899 3.755 ( -0.128 0.000 -0.848) 0.857 4.199 ( -1.389 0.000 0.979) 1.699 4.288 ( -0.977 0.000 -0.311) 1.026 4.566 ( 0.036 0.000 -0.291) 0.293 4.612 ( -0.422 0.000 0.242) 0.486 4.617 ( -0.684 0.000 -0.002) 0.684 4.634 ( 0.379 0.000 -0.745) 0.836 4.741 ( 0.647 0.000 -0.047) 0.649 4.750 ( 0.889 0.000 0.195) 0.910 ======================= Grid point 3 (4/72) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.317 ( -14.012 0.000 -0.139) 14.013 0.442 ( 2.309 0.000 2.521) 3.419 0.620 ( 3.379 0.000 0.784) 3.469 0.977 ( 13.414 0.000 -0.109) 13.415 1.086 ( -0.040 0.000 -1.380) 1.381 1.276 ( -2.098 0.000 1.009) 2.328 1.344 ( 10.896 0.000 2.034) 11.084 1.556 ( 1.272 0.000 -1.269) 1.797 1.706 ( -1.506 0.000 -2.767) 3.150 1.716 ( -4.613 0.000 -0.037) 4.613 1.807 ( 3.379 0.000 -0.134) 3.381 1.925 ( 0.736 0.000 0.757) 1.056 1.995 ( 1.084 0.000 0.367) 1.144 2.028 ( -1.727 0.000 0.215) 1.740 2.063 ( -1.437 0.000 -1.057) 1.784 2.101 ( 2.741 0.000 -0.389) 2.769 2.135 ( 0.200 0.000 1.094) 1.112 2.203 ( -11.070 0.000 -4.303) 11.877 2.515 ( -1.026 0.000 -0.979) 1.418 2.530 ( -4.529 0.000 1.502) 4.771 2.531 ( -2.695 0.000 0.247) 2.706 2.678 ( 1.040 0.000 2.440) 2.652 2.722 ( -1.265 0.000 -0.721) 1.457 2.835 ( 0.945 0.000 -1.692) 1.939 2.899 ( 0.793 0.000 0.469) 0.921 2.982 ( -1.220 0.000 0.995) 1.574 3.044 ( 3.015 0.000 0.137) 3.018 3.065 ( 3.549 0.000 -2.560) 4.376 3.148 ( 2.470 0.000 1.259) 2.772 3.198 ( 0.908 0.000 3.055) 3.187 3.204 ( -3.366 0.000 2.920) 4.457 3.293 ( -2.217 0.000 -3.695) 4.309 3.352 ( 1.127 0.000 5.665) 5.776 3.438 ( -3.392 0.000 -1.208) 3.601 3.480 ( 1.155 0.000 -5.170) 5.297 3.562 ( 0.878 0.000 1.190) 1.479 3.619 ( 0.880 0.000 -0.387) 0.961 3.640 ( 1.411 0.000 0.244) 1.432 3.672 ( 0.572 0.000 -1.001) 1.153 3.753 ( 0.358 0.000 -0.349) 0.500 4.180 ( -1.319 0.000 0.578) 1.440 4.274 ( -0.386 0.000 -0.082) 0.394 4.564 ( -0.007 0.000 -0.208) 0.208 4.608 ( -0.385 0.000 -0.007) 0.385 4.611 ( -0.013 0.000 0.350) 0.350 4.634 ( 0.099 0.000 -0.408) 0.420 4.750 ( 0.424 0.000 -0.039) 0.426 4.763 ( 0.399 0.000 0.077) 0.406 ======================= Grid point 4 (5/72) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.047 ( 0.000 0.000 0.000) 0.000 0.473 ( 0.000 0.000 0.000) 0.000 0.663 ( 0.000 0.000 0.000) 0.000 1.082 ( -0.000 0.000 0.000) 0.000 1.179 ( -0.000 0.000 0.000) 0.000 1.195 ( 0.000 0.000 0.000) 0.000 1.449 ( -0.000 0.000 0.000) 0.000 1.571 ( 0.000 0.000 -0.000) 0.000 1.664 ( -0.000 0.000 0.000) 0.000 1.683 ( 0.000 0.000 -0.000) 0.000 1.904 ( 0.000 0.000 0.000) 0.000 1.922 ( -0.000 0.000 0.000) 0.000 1.936 ( 0.000 0.000 0.000) 0.000 2.021 ( 0.000 0.000 0.000) 0.000 2.054 ( 0.000 0.000 0.000) 0.000 2.062 ( 0.000 0.000 0.000) 0.000 2.124 ( 0.000 0.000 0.000) 0.000 2.151 ( -0.000 0.000 0.000) 0.000 2.493 ( 0.000 0.000 0.000) 0.000 2.504 ( 0.000 0.000 0.000) 0.000 2.505 ( 0.000 0.000 -0.000) 0.000 2.705 ( -0.000 0.000 0.000) 0.000 2.706 ( 0.000 0.000 0.000) 0.000 2.833 ( 0.000 0.000 -0.000) 0.000 2.921 ( 0.000 0.000 0.000) 0.000 2.955 ( -0.000 0.000 -0.000) 0.000 3.094 ( -0.000 0.000 0.000) 0.000 3.106 ( -0.000 0.000 -0.000) 0.000 3.160 ( 0.000 0.000 -0.000) 0.000 3.169 ( 0.000 0.000 0.000) 0.000 3.204 ( -0.000 0.000 0.000) 0.000 3.280 ( 0.000 0.000 0.000) 0.000 3.386 ( 0.000 0.000 0.000) 0.000 3.413 ( 0.000 0.000 0.000) 0.000 3.443 ( -0.000 0.000 -0.000) 0.000 3.574 ( 0.000 0.000 0.000) 0.000 3.623 ( 0.000 0.000 0.000) 0.000 3.657 ( 0.000 0.000 0.000) 0.000 3.675 ( 0.000 0.000 0.000) 0.000 3.755 ( 0.000 0.000 0.000) 0.000 4.169 ( 0.000 0.000 0.000) 0.000 4.271 ( -0.000 0.000 0.000) 0.000 4.563 ( 0.000 0.000 0.000) 0.000 4.604 ( 0.000 0.000 0.000) 0.000 4.614 ( 0.000 0.000 0.000) 0.000 4.632 ( 0.000 0.000 -0.000) 0.000 4.754 ( 0.000 0.000 0.000) 0.000 4.766 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 9 (6/72) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.249 ( 0.000 12.963 0.000) 12.963 0.272 ( 0.000 13.606 0.000) 13.606 0.562 ( 0.000 26.319 0.000) 26.319 0.843 ( 0.000 7.334 0.000) 7.334 0.908 ( 0.000 4.520 0.000) 4.520 1.175 ( 0.000 0.092 0.000) 0.092 1.293 ( 0.000 4.255 0.000) 4.255 1.495 ( 0.000 -6.586 0.000) 6.586 1.634 ( 0.000 -9.721 0.000) 9.721 1.751 ( 0.000 -6.939 0.000) 6.939 1.814 ( 0.000 -2.487 0.000) 2.487 1.894 ( 0.000 0.277 0.000) 0.277 1.916 ( 0.000 0.839 0.000) 0.839 1.934 ( 0.000 1.064 0.000) 1.064 2.134 ( 0.000 4.837 0.000) 4.837 2.325 ( 0.000 8.871 0.000) 8.871 2.374 ( 0.000 6.875 0.000) 6.875 2.445 ( 0.000 -1.220 0.000) 1.220 2.539 ( 0.000 -2.591 0.000) 2.591 2.548 ( 0.000 -1.052 0.000) 1.052 2.592 ( 0.000 0.976 0.000) 0.976 2.683 ( 0.000 1.882 0.000) 1.882 2.726 ( 0.000 -3.338 0.000) 3.338 2.814 ( 0.000 3.659 0.000) 3.659 2.879 ( 0.000 0.602 0.000) 0.602 2.898 ( 0.000 -3.493 0.000) 3.493 2.973 ( 0.000 3.050 0.000) 3.050 3.053 ( 0.000 -0.333 0.000) 0.333 3.168 ( 0.000 0.661 0.000) 0.661 3.221 ( 0.000 1.465 0.000) 1.465 3.276 ( 0.000 2.916 0.000) 2.916 3.327 ( 0.000 2.652 0.000) 2.652 3.385 ( 0.000 -4.378 0.000) 4.378 3.391 ( 0.000 0.203 0.000) 0.203 3.460 ( 0.000 -4.459 0.000) 4.459 3.462 ( 0.000 -0.477 0.000) 0.477 3.594 ( 0.000 -1.214 0.000) 1.214 3.596 ( 0.000 0.756 0.000) 0.756 3.641 ( 0.000 2.063 0.000) 2.063 3.777 ( 0.000 0.226 0.000) 0.226 4.208 ( 0.000 -0.201 0.000) 0.201 4.318 ( 0.000 -0.181 0.000) 0.181 4.502 ( 0.000 -5.181 0.000) 5.181 4.542 ( 0.000 -4.972 0.000) 4.972 4.634 ( 0.000 0.326 0.000) 0.326 4.649 ( 0.000 1.088 0.000) 1.088 4.742 ( 0.000 1.356 0.000) 1.356 4.756 ( 0.000 1.908 0.000) 1.908 ======================= Grid point 10 (7/72) ======================= q-point: ( 0.12 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.322 ( 4.232 9.927 2.950) 11.187 0.484 ( 10.040 11.894 5.560) 16.529 0.654 ( 9.858 14.566 5.342) 18.382 0.824 ( -1.178 7.813 -0.133) 7.903 0.873 ( 1.154 5.771 -7.440) 9.487 1.170 ( 0.319 1.199 -1.136) 1.682 1.273 ( -1.612 3.764 0.332) 4.108 1.495 ( 0.134 -5.981 -0.686) 6.022 1.650 ( 1.214 -8.965 0.921) 9.093 1.747 ( -0.857 -5.722 1.463) 5.968 1.828 ( 1.207 -1.528 -0.682) 2.063 1.866 ( -1.097 -0.616 0.457) 1.338 1.901 ( -0.346 -0.413 -0.333) 0.634 1.995 ( 2.415 -1.265 -0.179) 2.733 2.143 ( 1.078 4.863 -0.159) 4.984 2.286 ( -3.356 6.139 -3.500) 7.823 2.329 ( -3.862 6.826 -1.474) 7.980 2.451 ( 0.911 -1.451 0.029) 1.714 2.521 ( -2.056 -2.808 0.271) 3.491 2.544 ( -2.399 1.518 -1.473) 3.198 2.580 ( 1.588 1.256 -0.875) 2.205 2.712 ( 0.005 -4.476 2.308) 5.036 2.786 ( 4.262 -1.021 4.870) 6.551 2.830 ( 0.696 3.627 0.419) 3.717 2.831 ( -1.762 1.353 1.168) 2.510 2.948 ( 0.953 -0.666 1.299) 1.744 2.970 ( 1.245 1.401 -0.667) 1.990 3.063 ( -0.103 -1.670 -0.326) 1.705 3.105 ( -4.026 3.487 -0.732) 5.376 3.177 ( -2.832 -1.335 -0.289) 3.144 3.291 ( -0.047 4.294 -1.414) 4.522 3.355 ( 0.306 -2.100 -1.781) 2.770 3.374 ( -0.093 0.199 2.838) 2.846 3.424 ( 2.552 1.041 0.168) 2.761 3.448 ( 1.068 -1.030 -2.141) 2.605 3.488 ( 2.140 -0.406 1.724) 2.778 3.540 ( -2.238 -0.664 2.134) 3.163 3.610 ( -1.113 -1.129 0.121) 1.590 3.667 ( 3.362 -0.399 -4.128) 5.338 3.780 ( -0.036 0.763 0.426) 0.875 4.206 ( -0.615 -0.228 0.740) 0.989 4.307 ( -0.987 -0.195 -0.280) 1.045 4.505 ( 0.043 -5.033 0.164) 5.035 4.553 ( 0.956 -5.531 -0.221) 5.617 4.630 ( -0.480 0.522 -0.050) 0.711 4.643 ( -0.492 1.064 -0.008) 1.172 4.748 ( 0.679 1.256 -0.202) 1.442 4.762 ( 0.637 1.755 0.083) 1.869 ======================= Grid point 11 (8/72) ======================= q-point: ( 0.25 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.442 ( 5.419 6.125 4.481) 9.325 0.590 ( 0.299 16.874 3.958) 17.335 0.715 ( -3.367 7.168 -2.294) 8.245 0.873 ( 6.971 6.098 -4.653) 10.365 1.023 ( 14.560 0.851 4.321) 15.211 1.165 ( 1.193 3.851 -2.349) 4.666 1.264 ( -0.023 0.265 1.170) 1.200 1.490 ( -0.047 -4.529 -0.444) 4.550 1.674 ( 0.247 -7.903 0.527) 7.925 1.740 ( -0.926 -3.895 0.635) 4.054 1.814 ( -1.060 0.620 -2.484) 2.771 1.877 ( 0.444 -1.786 1.171) 2.181 1.902 ( 1.087 -2.294 0.865) 2.682 2.024 ( 2.574 -1.124 -1.389) 3.134 2.141 ( -1.986 4.571 -1.627) 5.243 2.195 ( -2.877 7.170 -0.889) 7.777 2.267 ( -1.166 5.920 -1.599) 6.242 2.419 ( -7.477 -4.358 -2.504) 9.009 2.465 ( -1.422 3.002 1.770) 3.763 2.494 ( -1.811 -0.967 -1.172) 2.364 2.603 ( -0.133 0.536 1.288) 1.401 2.713 ( -0.872 -3.647 1.345) 3.983 2.801 ( -0.679 2.478 -0.998) 2.756 2.843 ( 0.007 2.623 2.781) 3.822 2.938 ( 4.230 0.688 2.200) 4.817 2.951 ( 0.418 3.095 -2.081) 3.753 2.970 ( -0.456 -0.973 -1.145) 1.570 3.015 ( -0.209 0.223 1.477) 1.508 3.117 ( 1.400 -0.084 2.211) 2.618 3.146 ( -1.718 -4.090 3.571) 5.695 3.236 ( -1.875 4.500 -4.008) 6.312 3.350 ( -2.805 1.302 0.626) 3.155 3.381 ( 2.477 -1.935 -1.707) 3.577 3.459 ( -0.537 -0.186 -0.823) 1.000 3.468 ( 2.502 1.831 -0.492) 3.140 3.525 ( -0.920 -1.050 4.176) 4.403 3.568 ( 3.077 -1.491 0.812) 3.514 3.596 ( 1.528 -1.547 -2.198) 3.092 3.679 ( 1.578 0.269 -3.095) 3.484 3.775 ( -0.735 0.998 -0.005) 1.239 4.195 ( -1.422 -0.309 0.857) 1.689 4.286 ( -1.004 -0.180 -0.209) 1.041 4.505 ( -0.018 -4.950 -0.167) 4.953 4.563 ( 0.324 -5.277 -0.007) 5.287 4.621 ( -0.429 0.725 -0.016) 0.842 4.635 ( -0.383 1.053 -0.031) 1.122 4.759 ( 0.729 1.186 -0.243) 1.414 4.776 ( 0.738 1.485 0.130) 1.664 ======================= Grid point 12 (9/72) ======================= q-point: ( 0.38 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.475 ( -7.806 12.631 2.072) 14.992 0.620 ( 4.916 11.063 -1.897) 12.254 0.683 ( -0.073 8.226 3.243) 8.843 1.017 ( 11.240 3.836 -1.679) 11.994 1.130 ( 1.005 3.643 -1.583) 4.097 1.267 ( -1.614 -0.217 1.303) 2.085 1.282 ( 7.341 -4.250 1.604) 8.633 1.492 ( 0.876 -3.182 -0.321) 3.316 1.651 ( -2.367 -5.139 -0.423) 5.674 1.735 ( -0.296 -1.310 0.095) 1.346 1.788 ( 0.888 -2.470 -0.693) 2.715 1.896 ( 0.946 -2.983 0.467) 3.164 1.928 ( 0.707 -1.279 0.672) 1.608 2.067 ( 0.939 -1.529 -0.641) 1.906 2.091 ( -1.188 4.613 -1.290) 4.935 2.156 ( -1.354 8.233 -0.703) 8.374 2.195 ( -5.606 0.223 -4.019) 6.901 2.304 ( -1.161 5.526 0.498) 5.669 2.421 ( -3.490 0.457 -0.056) 3.520 2.470 ( -1.380 -2.343 0.900) 2.864 2.595 ( -1.434 3.001 1.047) 3.486 2.724 ( 1.104 -3.247 1.243) 3.648 2.786 ( -0.592 2.958 0.333) 3.035 2.840 ( -1.761 6.519 -0.469) 6.769 2.915 ( 1.307 0.689 -1.403) 2.037 2.980 ( 0.793 -0.505 1.484) 1.757 3.002 ( 0.049 -0.544 -0.384) 0.668 3.070 ( 3.127 -3.700 2.850) 5.621 3.142 ( -1.286 -2.425 0.937) 2.901 3.179 ( 2.386 2.025 -2.150) 3.797 3.204 ( 1.175 1.295 3.709) 4.101 3.299 ( -3.695 1.406 0.519) 3.987 3.375 ( -0.745 -2.789 -5.095) 5.856 3.426 ( -1.390 1.204 1.533) 2.394 3.487 ( 0.486 0.295 -2.672) 2.731 3.544 ( 0.657 -0.227 1.862) 1.988 3.615 ( 2.322 -0.858 0.575) 2.541 3.636 ( 2.038 -0.422 0.545) 2.152 3.676 ( 0.647 0.909 -2.208) 2.474 3.760 ( -0.747 0.103 -0.106) 0.761 4.174 ( -1.427 -0.502 0.438) 1.575 4.273 ( -0.369 -0.113 0.006) 0.386 4.502 ( -0.076 -5.069 -0.213) 5.074 4.567 ( 0.042 -5.298 0.115) 5.299 4.614 ( -0.315 0.794 0.013) 0.854 4.631 ( -0.056 1.306 -0.035) 1.307 4.768 ( 0.479 1.196 -0.133) 1.295 4.787 ( 0.408 1.364 0.070) 1.426 ======================= Grid point 13 (10/72) ======================= q-point: (-0.50 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.381 ( 0.000 18.004 0.000) 18.004 0.656 ( 0.000 14.093 0.000) 14.093 0.710 ( 0.000 4.451 0.000) 4.451 1.121 ( -0.000 3.511 0.000) 3.511 1.176 ( -0.000 -1.409 0.000) 1.409 1.221 ( 0.000 4.197 0.000) 4.197 1.347 ( 0.000 -6.750 -0.000) 6.750 1.506 ( 0.000 -3.242 0.000) 3.242 1.622 ( 0.000 -3.401 0.000) 3.401 1.730 ( 0.000 0.655 0.000) 0.655 1.818 ( 0.000 -7.684 0.000) 7.684 1.901 ( 0.000 -5.416 0.000) 5.416 1.970 ( 0.000 2.795 0.000) 2.795 1.974 ( -0.000 0.599 -0.000) 0.599 2.069 ( 0.000 2.803 0.000) 2.803 2.141 ( 0.000 8.069 -0.000) 8.069 2.175 ( 0.000 1.607 0.000) 1.607 2.305 ( 0.000 8.054 -0.000) 8.054 2.382 ( 0.000 -2.213 0.000) 2.213 2.459 ( 0.000 -2.021 0.000) 2.021 2.585 ( 0.000 4.318 0.000) 4.318 2.747 ( 0.000 -5.494 0.000) 5.494 2.791 ( 0.000 4.898 0.000) 4.898 2.809 ( -0.000 7.185 -0.000) 7.185 2.931 ( 0.000 0.916 0.000) 0.916 2.969 ( -0.000 0.119 0.000) 0.119 3.041 ( -0.000 -4.942 -0.000) 4.942 3.098 ( 0.000 0.313 0.000) 0.313 3.113 ( 0.000 -3.154 0.000) 3.154 3.222 ( 0.000 3.530 -0.000) 3.530 3.224 ( -0.000 1.852 0.000) 1.852 3.279 ( 0.000 -0.872 0.000) 0.872 3.313 ( 0.000 -3.818 0.000) 3.818 3.439 ( 0.000 1.047 0.000) 1.047 3.462 ( -0.000 0.499 -0.000) 0.499 3.562 ( 0.000 -0.285 0.000) 0.285 3.642 ( 0.000 1.298 0.000) 1.298 3.658 ( 0.000 -1.545 0.000) 1.545 3.670 ( 0.000 1.425 0.000) 1.425 3.752 ( 0.000 -0.766 0.000) 0.766 4.162 ( 0.000 -0.635 0.000) 0.635 4.271 ( -0.000 -0.061 -0.000) 0.061 4.500 ( 0.000 -5.149 0.000) 5.149 4.567 ( 0.000 -5.496 -0.000) 5.496 4.611 ( 0.000 0.874 0.000) 0.874 4.631 ( -0.000 1.468 -0.000) 1.468 4.772 ( 0.000 1.199 0.000) 1.199 4.791 ( 0.000 1.354 0.000) 1.354 ======================= Grid point 18 (11/72) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.527 ( 0.000 13.786 0.000) 13.786 0.555 ( 0.000 13.699 0.000) 13.699 0.975 ( 0.000 8.696 0.000) 8.696 1.027 ( 0.000 6.634 0.000) 6.634 1.031 ( 0.000 8.073 0.000) 8.073 1.221 ( 0.000 9.964 0.000) 9.964 1.393 ( 0.000 -3.074 0.000) 3.074 1.415 ( 0.000 4.571 0.000) 4.571 1.427 ( 0.000 -6.953 0.000) 6.953 1.579 ( 0.000 -8.418 0.000) 8.418 1.774 ( 0.000 -1.009 0.000) 1.009 1.844 ( 0.000 -3.939 0.000) 3.939 1.927 ( 0.000 0.087 0.000) 0.087 1.979 ( 0.000 1.192 0.000) 1.192 2.210 ( 0.000 2.198 0.000) 2.198 2.395 ( 0.000 -1.657 0.000) 1.657 2.444 ( 0.000 -0.310 0.000) 0.310 2.464 ( 0.000 0.169 0.000) 0.169 2.475 ( 0.000 -1.126 0.000) 1.126 2.586 ( 0.000 2.683 0.000) 2.683 2.652 ( 0.000 -1.616 0.000) 1.616 2.696 ( 0.000 8.606 0.000) 8.606 2.726 ( 0.000 0.823 0.000) 0.823 2.834 ( 0.000 -0.742 0.000) 0.742 2.877 ( 0.000 -1.237 0.000) 1.237 2.893 ( 0.000 3.463 0.000) 3.463 3.049 ( 0.000 -1.259 0.000) 1.259 3.056 ( 0.000 4.443 0.000) 4.443 3.194 ( 0.000 2.407 0.000) 2.407 3.230 ( 0.000 0.361 0.000) 0.361 3.302 ( 0.000 -0.263 0.000) 0.263 3.318 ( 0.000 -2.290 0.000) 2.290 3.333 ( 0.000 -3.762 0.000) 3.762 3.404 ( 0.000 1.302 0.000) 1.302 3.419 ( 0.000 2.336 0.000) 2.336 3.456 ( 0.000 -1.257 0.000) 1.257 3.582 ( 0.000 0.360 0.000) 0.360 3.599 ( 0.000 -0.208 0.000) 0.208 3.674 ( 0.000 1.023 0.000) 1.023 3.766 ( 0.000 -1.466 0.000) 1.466 4.211 ( 0.000 0.705 0.000) 0.705 4.311 ( 0.000 -0.447 0.000) 0.447 4.392 ( 0.000 -5.064 0.000) 5.064 4.429 ( 0.000 -5.585 0.000) 5.585 4.652 ( 0.000 1.532 0.000) 1.532 4.677 ( 0.000 1.616 0.000) 1.616 4.757 ( 0.000 0.022 0.000) 0.022 4.776 ( 0.000 -0.142 0.000) 0.142 ======================= Grid point 19 (12/72) ======================= q-point: ( 0.12 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( 1.220 12.770 0.536) 12.839 0.669 ( 11.009 9.195 5.039) 15.203 0.946 ( -3.478 8.471 1.293) 9.248 1.002 ( -0.948 7.150 -1.358) 7.339 1.048 ( 3.597 7.841 -4.718) 9.833 1.240 ( 1.125 9.770 1.572) 9.959 1.376 ( -0.617 4.316 -6.169) 7.554 1.402 ( -0.801 -2.055 2.927) 3.665 1.458 ( 1.832 -7.631 2.509) 8.239 1.594 ( 0.962 -7.686 0.923) 7.801 1.777 ( 0.805 -2.037 -0.243) 2.204 1.840 ( -0.679 -3.568 0.384) 3.652 1.916 ( -0.875 1.683 0.098) 1.899 1.993 ( 1.633 0.132 -1.469) 2.201 2.216 ( 0.705 1.652 0.354) 1.830 2.331 ( -5.684 -2.945 -0.377) 6.413 2.416 ( -0.746 1.910 -4.187) 4.662 2.451 ( -3.506 1.837 1.019) 4.087 2.486 ( 1.512 -1.058 -0.982) 2.090 2.599 ( -0.810 5.171 0.479) 5.256 2.615 ( -1.504 -4.373 -0.236) 4.631 2.712 ( -0.973 7.553 1.858) 7.838 2.753 ( 3.770 -1.476 1.173) 4.215 2.845 ( -0.219 0.825 2.109) 2.276 2.886 ( 1.092 1.577 1.932) 2.723 2.936 ( 3.291 0.425 -0.065) 3.319 3.019 ( -3.055 -1.201 1.962) 3.824 3.053 ( 0.159 3.064 -2.426) 3.912 3.142 ( -4.851 0.065 -1.003) 4.954 3.209 ( -0.154 3.564 -0.628) 3.622 3.298 ( -0.223 -0.509 1.099) 1.231 3.334 ( 0.972 -4.458 -0.306) 4.573 3.377 ( 0.943 1.776 -2.829) 3.471 3.392 ( 0.872 0.228 0.494) 1.027 3.442 ( 2.783 -0.350 1.017) 2.984 3.484 ( 1.800 -0.658 1.193) 2.257 3.565 ( 0.008 1.913 -0.639) 2.017 3.583 ( -1.351 -0.976 -1.696) 2.378 3.676 ( 0.955 0.499 -1.279) 1.673 3.779 ( 0.140 -1.119 1.471) 1.853 4.208 ( -0.670 0.598 0.488) 1.022 4.301 ( -0.989 -0.415 -0.175) 1.086 4.396 ( 0.017 -5.037 0.532) 5.065 4.432 ( 0.431 -5.903 -0.186) 5.922 4.651 ( -0.162 1.686 0.019) 1.694 4.673 ( -0.384 1.725 -0.088) 1.769 4.761 ( 0.545 -0.072 -0.234) 0.598 4.780 ( 0.422 -0.216 0.055) 0.478 ======================= Grid point 20 (13/72) ======================= q-point: ( 0.25 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.618 ( 4.600 10.422 1.185) 11.453 0.876 ( 1.019 7.231 0.593) 7.326 0.895 ( 0.355 11.208 3.224) 11.668 0.998 ( 3.390 5.345 0.215) 6.333 1.094 ( 5.906 3.916 -3.534) 7.918 1.278 ( 1.430 7.875 0.828) 8.046 1.305 ( -1.291 4.114 -4.184) 6.008 1.425 ( 0.799 -1.494 1.994) 2.616 1.512 ( 1.817 -6.568 2.020) 7.108 1.616 ( 0.647 -6.280 0.690) 6.350 1.785 ( -0.664 -3.933 -1.049) 4.124 1.840 ( 1.108 -1.884 0.757) 2.313 1.898 ( -1.134 1.419 0.050) 1.817 2.017 ( 2.751 -0.151 -1.635) 3.203 2.207 ( -4.301 0.416 -0.663) 4.371 2.258 ( 0.202 -1.929 0.150) 1.945 2.335 ( -4.648 1.784 -3.832) 6.282 2.387 ( -3.054 3.281 -1.450) 4.711 2.476 ( -1.533 0.296 0.016) 1.561 2.580 ( 0.655 -0.054 -1.424) 1.568 2.625 ( -0.404 0.699 2.939) 3.048 2.684 ( -3.108 5.789 2.456) 7.014 2.843 ( 1.480 -0.753 2.442) 2.953 2.856 ( 1.698 2.616 0.181) 3.124 2.927 ( 1.232 -0.992 1.728) 2.343 2.956 ( -1.347 0.605 1.466) 2.081 3.021 ( 0.845 -2.174 0.306) 2.352 3.035 ( 0.962 2.533 -2.034) 3.388 3.067 ( -2.443 -0.456 1.250) 2.782 3.205 ( -1.246 6.206 2.025) 6.646 3.289 ( -0.204 -3.023 -4.066) 5.071 3.314 ( 0.597 1.690 -2.240) 2.869 3.372 ( -0.598 0.046 -0.138) 0.615 3.451 ( 3.947 -1.014 0.782) 4.150 3.473 ( -0.343 0.581 -0.255) 0.722 3.522 ( -0.787 -0.417 3.485) 3.597 3.550 ( 2.175 -1.587 -3.192) 4.176 3.586 ( 1.874 0.851 -0.217) 2.069 3.686 ( 1.543 0.315 -1.541) 2.203 3.778 ( -1.284 -0.805 0.566) 1.617 4.194 ( -1.452 0.438 0.537) 1.609 4.281 ( -1.011 -0.294 -0.005) 1.053 4.396 ( -0.320 -5.106 0.185) 5.119 4.438 ( 0.159 -6.441 -0.021) 6.443 4.648 ( -0.158 2.006 -0.005) 2.012 4.667 ( -0.151 1.931 -0.046) 1.938 4.770 ( 0.698 -0.191 -0.256) 0.768 4.789 ( 0.519 -0.388 0.079) 0.653 ======================= Grid point 21 (14/72) ======================= q-point: ( 0.38 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( 3.050 10.151 2.743) 10.948 0.809 ( -0.812 10.394 -2.832) 10.803 0.924 ( -1.162 9.971 2.743) 10.407 1.100 ( 5.946 2.554 -1.645) 6.677 1.187 ( 5.183 1.032 -1.457) 5.482 1.250 ( -1.088 2.266 -0.279) 2.529 1.327 ( 1.541 6.734 1.541) 7.078 1.450 ( 0.350 -0.555 0.905) 1.118 1.545 ( 0.577 -4.620 0.704) 4.709 1.631 ( 0.592 -5.664 1.139) 5.807 1.743 ( -2.147 -3.765 -2.017) 4.780 1.853 ( -0.519 -0.484 -0.750) 1.033 1.907 ( 2.232 -1.601 0.902) 2.891 2.026 ( -1.684 -3.092 -1.723) 3.920 2.161 ( 0.668 1.176 0.791) 1.567 2.208 ( -3.576 3.282 -3.003) 5.708 2.276 ( -0.681 -0.884 0.360) 1.172 2.330 ( -1.919 3.858 -2.094) 4.791 2.454 ( -0.860 0.606 0.103) 1.057 2.576 ( -1.195 4.066 0.531) 4.271 2.623 ( -1.672 0.405 1.150) 2.069 2.686 ( 1.047 4.643 2.608) 5.427 2.833 ( -0.541 0.940 0.170) 1.098 2.913 ( 2.029 0.206 1.550) 2.561 2.932 ( 0.010 -0.337 0.499) 0.603 2.981 ( 0.923 -0.939 -0.793) 1.537 2.994 ( -2.237 -1.230 2.355) 3.473 3.018 ( -1.253 1.422 0.425) 1.942 3.117 ( 3.785 0.569 -0.525) 3.863 3.202 ( -2.010 2.721 4.427) 5.571 3.245 ( -0.113 -1.726 -4.323) 4.657 3.312 ( 1.170 3.084 -3.383) 4.725 3.358 ( -1.137 1.125 -0.322) 1.632 3.447 ( -0.347 0.759 -0.917) 1.240 3.474 ( -0.749 -0.292 -0.527) 0.961 3.556 ( 0.584 -0.548 2.013) 2.167 3.596 ( 2.806 -1.325 0.219) 3.110 3.611 ( 2.272 -1.508 0.052) 2.728 3.703 ( 1.509 1.229 -1.307) 2.345 3.748 ( -2.228 -1.127 -0.196) 2.504 4.169 ( -1.477 0.408 0.218) 1.548 4.269 ( -0.360 -0.222 0.176) 0.458 4.390 ( -0.337 -5.292 -0.071) 5.303 4.436 ( -0.237 -6.887 0.021) 6.891 4.645 ( -0.109 2.264 -0.007) 2.267 4.667 ( 0.143 2.125 0.022) 2.130 4.779 ( 0.471 -0.244 -0.142) 0.549 4.797 ( 0.324 -0.536 0.048) 0.628 ======================= Grid point 22 (15/72) ======================= q-point: (-0.50 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( 0.000 14.833 -0.000) 14.833 0.833 ( 0.000 6.996 0.000) 6.996 0.922 ( 0.000 10.024 0.000) 10.024 1.152 ( 0.000 -1.010 0.000) 1.010 1.211 ( 0.000 4.765 0.000) 4.765 1.253 ( 0.000 -2.142 -0.000) 2.142 1.354 ( 0.000 8.646 0.000) 8.646 1.453 ( 0.000 -1.566 0.000) 1.566 1.550 ( 0.000 -3.224 0.000) 3.224 1.652 ( 0.000 -6.891 0.000) 6.891 1.699 ( -0.000 -3.441 -0.000) 3.441 1.841 ( 0.000 -0.736 0.000) 0.736 1.963 ( 0.000 -1.373 0.000) 1.373 1.964 ( -0.000 -3.000 -0.000) 3.000 2.157 ( 0.000 5.029 0.000) 5.029 2.200 ( -0.000 0.827 -0.000) 0.827 2.263 ( 0.000 -2.302 0.000) 2.302 2.298 ( 0.000 4.408 0.000) 4.408 2.448 ( -0.000 0.622 0.000) 0.622 2.560 ( 0.000 8.692 -0.000) 8.692 2.614 ( 0.000 -3.125 -0.000) 3.125 2.711 ( -0.000 5.155 0.000) 5.155 2.836 ( 0.000 -0.364 -0.000) 0.364 2.948 ( 0.000 -1.851 -0.000) 1.851 2.951 ( 0.000 -1.256 0.000) 1.256 2.961 ( 0.000 0.287 0.000) 0.287 2.966 ( -0.000 6.428 0.000) 6.428 3.027 ( 0.000 -4.621 -0.000) 4.621 3.141 ( 0.000 3.542 0.000) 3.542 3.196 ( 0.000 -1.980 -0.000) 1.980 3.238 ( -0.000 -2.534 0.000) 2.534 3.308 ( -0.000 5.369 0.000) 5.369 3.337 ( 0.000 3.187 0.000) 3.187 3.447 ( 0.000 -1.175 0.000) 1.175 3.462 ( -0.000 1.441 -0.000) 1.441 3.560 ( 0.000 -1.182 0.000) 1.182 3.608 ( 0.000 -2.985 -0.000) 2.985 3.675 ( 0.000 1.763 0.000) 1.763 3.699 ( -0.000 -0.772 -0.000) 0.772 3.717 ( 0.000 -0.995 0.000) 0.995 4.155 ( 0.000 0.421 0.000) 0.421 4.268 ( -0.000 -0.181 -0.000) 0.181 4.386 ( 0.000 -5.377 0.000) 5.377 4.434 ( 0.000 -7.111 -0.000) 7.111 4.644 ( 0.000 2.370 0.000) 2.370 4.669 ( 0.000 2.197 0.000) 2.197 4.783 ( 0.000 -0.273 0.000) 0.273 4.801 ( 0.000 -0.579 0.000) 0.579 ======================= Grid point 27 (16/72) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( 0.000 12.003 0.000) 12.003 0.817 ( 0.000 11.549 0.000) 11.549 0.982 ( 0.000 -5.753 0.000) 5.753 1.023 ( 0.000 -7.075 0.000) 7.075 1.169 ( 0.000 7.119 0.000) 7.119 1.289 ( 0.000 -3.316 0.000) 3.316 1.359 ( 0.000 -0.800 0.000) 0.800 1.372 ( 0.000 -3.397 0.000) 3.397 1.576 ( 0.000 8.429 0.000) 8.429 1.601 ( 0.000 12.016 0.000) 12.016 1.734 ( 0.000 -6.645 0.000) 6.645 1.750 ( 0.000 -2.591 0.000) 2.591 1.926 ( 0.000 0.527 0.000) 0.527 1.968 ( 0.000 -2.333 0.000) 2.333 2.244 ( 0.000 2.096 0.000) 2.096 2.319 ( 0.000 -4.833 0.000) 4.833 2.433 ( 0.000 0.206 0.000) 0.206 2.446 ( 0.000 -0.942 0.000) 0.942 2.496 ( 0.000 1.717 0.000) 1.717 2.542 ( 0.000 -3.016 0.000) 3.016 2.703 ( 0.000 1.886 0.000) 1.886 2.717 ( 0.000 -0.669 0.000) 0.669 2.809 ( 0.000 0.570 0.000) 0.570 2.825 ( 0.000 -0.726 0.000) 0.726 2.892 ( 0.000 5.077 0.000) 5.077 2.971 ( 0.000 -0.259 0.000) 0.259 3.033 ( 0.000 3.934 0.000) 3.934 3.146 ( 0.000 3.968 0.000) 3.968 3.174 ( 0.000 -6.543 0.000) 6.543 3.222 ( 0.000 -2.137 0.000) 2.137 3.274 ( 0.000 1.610 0.000) 1.610 3.287 ( 0.000 -0.353 0.000) 0.353 3.342 ( 0.000 2.494 0.000) 2.494 3.404 ( 0.000 -3.125 0.000) 3.125 3.446 ( 0.000 2.347 0.000) 2.347 3.466 ( 0.000 1.095 0.000) 1.095 3.590 ( 0.000 0.035 0.000) 0.035 3.591 ( 0.000 -0.359 0.000) 0.359 3.690 ( 0.000 0.834 0.000) 0.834 3.721 ( 0.000 -2.335 0.000) 2.335 4.241 ( 0.000 2.307 0.000) 2.307 4.304 ( 0.000 -3.664 0.000) 3.664 4.306 ( 0.000 0.188 0.000) 0.188 4.334 ( 0.000 -3.052 0.000) 3.052 4.697 ( 0.000 2.694 0.000) 2.694 4.712 ( 0.000 1.736 0.000) 1.736 4.744 ( 0.000 -1.242 0.000) 1.242 4.751 ( 0.000 -2.137 0.000) 2.137 ======================= Grid point 28 (17/72) ======================= q-point: ( 0.12 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( 0.165 10.808 -0.084) 10.810 0.866 ( 5.955 9.296 2.682) 11.361 0.987 ( 0.225 -4.390 0.443) 4.418 1.032 ( 0.324 -4.408 1.036) 4.540 1.174 ( 1.396 6.977 -2.171) 7.439 1.299 ( 1.052 -4.818 -0.077) 4.932 1.361 ( 0.908 -0.240 -0.910) 1.308 1.384 ( 1.096 -2.710 -0.166) 2.928 1.560 ( -1.955 7.534 -0.196) 7.786 1.597 ( 0.359 11.444 -0.149) 11.451 1.710 ( -1.970 -5.941 -0.298) 6.267 1.757 ( 0.816 -4.083 0.139) 4.166 1.939 ( 0.992 0.954 -0.307) 1.410 1.976 ( 1.000 -1.941 -0.469) 2.234 2.223 ( -1.645 0.273 0.672) 1.798 2.259 ( -4.816 -3.136 -0.013) 5.747 2.444 ( 1.299 1.038 -3.641) 4.003 2.463 ( 1.973 -0.838 -2.116) 3.012 2.490 ( -2.629 1.710 1.824) 3.628 2.535 ( -1.723 -2.977 0.957) 3.570 2.688 ( -1.056 2.526 0.915) 2.887 2.724 ( 1.069 -1.137 1.517) 2.176 2.817 ( -0.663 1.862 2.124) 2.902 2.839 ( 0.463 -1.195 3.968) 4.170 2.923 ( 2.513 2.778 -0.618) 3.797 2.968 ( -0.082 -1.213 -1.583) 1.996 3.017 ( -0.358 5.274 -1.420) 5.474 3.117 ( -2.992 0.042 -2.861) 4.140 3.132 ( -3.707 0.344 2.653) 4.571 3.201 ( -1.246 -5.334 -0.313) 5.487 3.280 ( 2.048 2.754 0.586) 3.482 3.317 ( 1.726 -0.304 2.862) 3.356 3.398 ( 1.165 1.330 -3.077) 3.549 3.425 ( 4.035 -1.185 -0.253) 4.213 3.435 ( 1.148 2.248 -0.356) 2.550 3.473 ( 0.712 -0.563 -1.451) 1.711 3.571 ( -0.579 0.162 -2.392) 2.466 3.585 ( -0.128 -0.286 -1.113) 1.157 3.691 ( -0.421 1.338 1.401) 1.983 3.736 ( -0.017 -2.701 2.337) 3.572 4.237 ( -0.584 2.377 0.215) 2.457 4.292 ( -0.752 -1.019 -0.242) 1.289 4.312 ( -0.199 -2.505 0.814) 2.641 4.332 ( -0.229 -3.230 -0.193) 3.244 4.699 ( 0.096 2.783 0.056) 2.785 4.710 ( -0.062 1.881 -0.190) 1.892 4.746 ( 0.317 -1.346 -0.203) 1.397 4.754 ( 0.282 -2.205 0.073) 2.224 ======================= Grid point 29 (18/72) ======================= q-point: ( 0.25 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( 2.536 9.937 0.186) 10.257 0.990 ( 0.162 -0.918 0.246) 0.964 1.006 ( 4.856 1.287 1.845) 5.352 1.047 ( 1.350 1.482 1.192) 2.332 1.184 ( 1.612 6.100 -1.180) 6.419 1.310 ( -0.435 -5.408 0.258) 5.431 1.379 ( 2.582 1.559 -2.079) 3.663 1.412 ( 2.379 -0.985 0.580) 2.640 1.535 ( -1.099 5.547 1.180) 5.777 1.608 ( 1.737 8.563 -1.663) 8.895 1.676 ( -2.106 -6.258 0.019) 6.603 1.775 ( 1.138 -5.143 0.274) 5.275 1.935 ( -1.452 1.866 -0.312) 2.385 1.983 ( -0.275 -2.903 -0.740) 3.008 2.187 ( -2.272 0.309 0.040) 2.294 2.222 ( 0.643 -2.251 0.018) 2.342 2.386 ( -4.565 2.869 -2.546) 5.963 2.427 ( -3.086 -0.240 -1.838) 3.599 2.475 ( -0.231 0.562 0.046) 0.610 2.514 ( 0.035 -3.005 -0.377) 3.029 2.710 ( 1.383 4.175 2.863) 5.248 2.764 ( -0.371 0.640 4.095) 4.161 2.825 ( 0.334 0.329 0.808) 0.934 2.876 ( -1.406 -2.826 4.746) 5.700 2.931 ( -0.530 1.486 -2.871) 3.276 2.952 ( 0.166 -0.431 0.866) 0.981 3.013 ( 0.289 2.812 -1.121) 3.040 3.047 ( -2.391 -0.413 -0.061) 2.427 3.111 ( -0.167 2.755 1.134) 2.984 3.189 ( 0.650 -4.769 -1.886) 5.169 3.323 ( 1.301 3.726 1.340) 4.168 3.370 ( 0.300 -0.799 1.867) 2.053 3.381 ( 1.636 3.914 -2.985) 5.187 3.441 ( 1.609 -1.314 -1.842) 2.776 3.473 ( 1.559 1.180 -1.374) 2.390 3.512 ( 3.843 -1.536 -0.130) 4.141 3.536 ( -1.375 0.872 -1.405) 2.150 3.570 ( -0.670 -2.280 -1.418) 2.767 3.702 ( 0.566 1.510 1.016) 1.906 3.744 ( -0.845 -2.224 1.369) 2.745 4.224 ( -1.185 2.631 0.257) 2.896 4.277 ( -0.849 -0.404 0.055) 0.942 4.310 ( -0.788 -3.225 0.729) 3.399 4.323 ( -0.486 -3.745 -0.413) 3.799 4.701 ( 0.138 2.962 0.033) 2.966 4.710 ( 0.184 2.136 -0.159) 2.150 4.751 ( 0.517 -1.545 -0.207) 1.642 4.760 ( 0.338 -2.312 0.079) 2.338 ======================= Grid point 30 (19/72) ======================= q-point: ( 0.38 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( 4.141 7.133 0.583) 8.269 0.975 ( -0.853 2.335 -0.511) 2.538 1.042 ( 0.892 3.726 0.222) 3.838 1.109 ( 2.097 -1.542 0.046) 2.603 1.219 ( 1.992 3.364 0.938) 4.020 1.289 ( -1.638 -1.532 -0.034) 2.243 1.421 ( 3.076 2.028 -0.499) 3.718 1.463 ( 2.036 -1.412 0.654) 2.562 1.527 ( -1.320 3.544 1.405) 4.034 1.626 ( -0.893 5.285 1.898) 5.686 1.639 ( 0.636 -3.319 -3.681) 4.997 1.801 ( 1.532 -6.322 -0.472) 6.522 1.899 ( -1.272 1.398 -0.383) 1.928 1.947 ( -2.059 -3.496 -0.925) 4.162 2.186 ( 1.082 1.767 0.760) 2.207 2.232 ( 0.193 -2.494 -0.144) 2.506 2.297 ( -3.169 4.203 -1.289) 5.419 2.359 ( -2.611 -1.279 -1.492) 3.268 2.474 ( -0.049 1.407 -0.016) 1.408 2.518 ( 0.166 -3.012 0.157) 3.020 2.748 ( -0.996 5.574 1.841) 5.954 2.777 ( 0.554 3.035 3.022) 4.319 2.830 ( -1.435 -0.907 0.526) 1.777 2.871 ( 0.159 -4.613 0.980) 4.719 2.924 ( 0.021 1.184 0.926) 1.503 2.956 ( -0.466 -1.485 0.662) 1.691 3.000 ( -0.614 1.890 0.210) 1.999 3.032 ( -0.730 -0.487 1.107) 1.413 3.141 ( 2.458 1.551 -0.658) 2.980 3.184 ( 1.083 -2.673 -2.697) 3.949 3.327 ( -2.108 6.909 1.836) 7.453 3.374 ( 1.747 1.247 -1.375) 2.549 3.406 ( 0.423 3.484 -0.632) 3.566 3.434 ( 1.779 -0.495 -3.229) 3.720 3.497 ( -0.970 -0.173 0.051) 0.986 3.525 ( 1.403 -1.170 0.981) 2.073 3.532 ( -1.743 -3.422 -0.936) 3.952 3.574 ( 2.853 -2.717 0.420) 3.962 3.719 ( 0.536 0.683 -0.042) 0.869 3.732 ( -0.850 -0.436 0.027) 0.956 4.203 ( -1.160 3.094 0.133) 3.307 4.268 ( -0.270 -0.160 0.266) 0.411 4.299 ( -0.866 -4.082 0.394) 4.191 4.309 ( -0.556 -3.924 -0.448) 3.988 4.703 ( 0.069 3.133 0.026) 3.134 4.714 ( 0.346 2.357 -0.039) 2.383 4.758 ( 0.323 -1.748 -0.115) 1.781 4.766 ( 0.250 -2.408 0.023) 2.421 ======================= Grid point 31 (20/72) ======================= q-point: (-0.50 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( -0.000 6.355 -0.000) 6.355 0.961 ( 0.000 4.338 0.000) 4.338 1.053 ( 0.000 4.010 0.000) 4.010 1.123 ( 0.000 -2.280 0.000) 2.280 1.243 ( 0.000 0.844 0.000) 0.844 1.269 ( 0.000 -0.171 0.000) 0.171 1.452 ( 0.000 1.255 0.000) 1.255 1.481 ( -0.000 -0.129 0.000) 0.129 1.520 ( 0.000 2.088 0.000) 2.088 1.607 ( 0.000 -5.104 0.000) 5.104 1.642 ( 0.000 7.749 -0.000) 7.749 1.808 ( 0.000 -5.453 0.000) 5.453 1.897 ( 0.000 -0.698 0.000) 0.698 1.925 ( 0.000 -2.130 -0.000) 2.130 2.208 ( -0.000 0.607 -0.000) 0.607 2.228 ( 0.000 -1.324 0.000) 1.324 2.262 ( 0.000 4.418 0.000) 4.418 2.326 ( 0.000 -1.373 -0.000) 1.373 2.473 ( -0.000 1.656 0.000) 1.656 2.520 ( 0.000 -3.143 -0.000) 3.143 2.740 ( 0.000 6.147 0.000) 6.147 2.805 ( -0.000 3.363 -0.000) 3.363 2.812 ( 0.000 -1.595 0.000) 1.595 2.881 ( 0.000 -4.136 0.000) 4.136 2.931 ( 0.000 -0.106 0.000) 0.106 2.953 ( 0.000 -2.225 0.000) 2.225 2.998 ( 0.000 2.020 0.000) 2.020 3.030 ( 0.000 -0.348 0.000) 0.348 3.155 ( -0.000 1.155 -0.000) 1.155 3.191 ( 0.000 -1.984 0.000) 1.984 3.310 ( 0.000 8.655 -0.000) 8.655 3.391 ( -0.000 2.261 0.000) 2.261 3.396 ( 0.000 1.245 -0.000) 1.245 3.446 ( 0.000 2.256 -0.000) 2.256 3.487 ( 0.000 -5.619 0.000) 5.619 3.503 ( 0.000 1.749 -0.000) 1.749 3.541 ( -0.000 -2.357 0.000) 2.357 3.611 ( 0.000 -5.385 0.000) 5.385 3.713 ( 0.000 1.665 0.000) 1.665 3.731 ( 0.000 0.156 0.000) 0.156 4.193 ( 0.000 3.386 0.000) 3.386 4.269 ( 0.000 0.491 0.000) 0.491 4.291 ( 0.000 -5.585 -0.000) 5.585 4.302 ( 0.000 -3.464 0.000) 3.464 4.704 ( 0.000 3.202 0.000) 3.202 4.718 ( 0.000 2.475 0.000) 2.475 4.760 ( 0.000 -1.936 0.000) 1.936 4.768 ( 0.000 -2.381 -0.000) 2.381 ======================= Grid point 63 (21/72) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.277 ( 14.759 0.000 12.679) 19.457 0.292 ( -2.499 0.000 12.974) 13.213 0.569 ( -5.940 0.000 26.108) 26.775 0.739 ( -0.350 0.000 -2.001) 2.031 0.784 ( -7.972 0.000 -6.568) 10.329 1.180 ( -2.297 0.000 0.925) 2.476 1.209 ( 2.044 0.000 -0.401) 2.083 1.471 ( 3.907 0.000 -12.567) 13.161 1.756 ( 0.787 0.000 1.459) 1.658 1.763 ( 1.824 0.000 -0.922) 2.044 1.839 ( -1.273 0.000 2.113) 2.466 1.892 ( 2.052 0.000 -0.107) 2.054 1.939 ( 0.365 0.000 2.076) 2.108 1.988 ( -0.168 0.000 1.528) 1.538 2.031 ( 1.671 0.000 -2.302) 2.844 2.178 ( -0.728 0.000 -0.028) 0.728 2.256 ( -3.612 0.000 -2.875) 4.616 2.289 ( 3.946 0.000 -12.616) 13.219 2.507 ( 1.189 0.000 0.402) 1.255 2.562 ( -1.166 0.000 -0.850) 1.443 2.680 ( -0.879 0.000 2.806) 2.941 2.736 ( 0.381 0.000 -0.289) 0.478 2.742 ( 3.453 0.000 3.389) 4.838 2.887 ( -4.415 0.000 -0.085) 4.416 2.929 ( 0.646 0.000 0.329) 0.725 2.964 ( -0.205 0.000 -3.925) 3.931 2.984 ( 1.725 0.000 4.122) 4.468 3.102 ( 1.167 0.000 -2.159) 2.454 3.123 ( 2.082 0.000 -0.488) 2.138 3.167 ( -0.112 0.000 -0.729) 0.737 3.264 ( -4.201 0.000 3.165) 5.260 3.338 ( -4.268 0.000 1.087) 4.404 3.365 ( 4.776 0.000 1.857) 5.125 3.380 ( 2.338 0.000 -1.225) 2.639 3.467 ( -4.849 0.000 -0.905) 4.933 3.541 ( 1.594 0.000 -2.297) 2.796 3.575 ( 1.412 0.000 3.850) 4.100 3.611 ( -3.047 0.000 0.265) 3.059 3.680 ( -0.468 0.000 -2.381) 2.427 3.747 ( -0.553 0.000 -2.438) 2.500 4.225 ( 0.310 0.000 1.279) 1.316 4.301 ( 0.173 0.000 -1.633) 1.642 4.572 ( -0.435 0.000 0.438) 0.617 4.599 ( -0.160 0.000 -0.616) 0.637 4.634 ( -0.241 0.000 0.071) 0.251 4.636 ( 0.123 0.000 -0.036) 0.128 4.720 ( 0.242 0.000 0.058) 0.249 4.739 ( -1.188 0.000 -0.703) 1.380 ======================= Grid point 64 (22/72) ======================= q-point: ( 0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.389 ( 2.498 0.000 8.964) 9.305 0.586 ( 4.877 0.000 11.668) 12.647 0.625 ( -0.598 0.000 -8.249) 8.270 0.684 ( -5.194 0.000 6.532) 8.346 0.821 ( 14.148 0.000 11.606) 18.299 1.132 ( -3.411 0.000 -0.470) 3.443 1.246 ( 2.306 0.000 0.377) 2.337 1.432 ( 4.303 0.000 -13.369) 14.045 1.764 ( -0.350 0.000 -0.241) 0.425 1.766 ( -1.104 0.000 -0.746) 1.332 1.832 ( -1.289 0.000 2.580) 2.885 1.924 ( -1.704 0.000 0.658) 1.826 1.935 ( 2.368 0.000 0.223) 2.378 2.017 ( 1.515 0.000 -2.634) 3.039 2.022 ( -0.121 0.000 -4.150) 4.152 2.126 ( -2.093 0.000 -3.217) 3.838 2.192 ( -2.245 0.000 -0.970) 2.445 2.332 ( 6.716 0.000 -3.419) 7.536 2.537 ( -0.563 0.000 -1.804) 1.890 2.549 ( 2.972 0.000 0.820) 3.083 2.642 ( -5.360 0.000 0.727) 5.409 2.727 ( -0.145 0.000 -1.284) 1.292 2.817 ( -3.435 0.000 0.361) 3.454 2.841 ( 4.279 0.000 0.111) 4.280 2.859 ( -5.990 0.000 -1.328) 6.136 2.956 ( 0.866 0.000 3.481) 3.587 3.017 ( -1.028 0.000 1.482) 1.804 3.069 ( -3.530 0.000 0.108) 3.531 3.147 ( 0.272 0.000 -2.685) 2.698 3.152 ( 1.722 0.000 1.628) 2.370 3.266 ( 1.592 0.000 2.866) 3.279 3.309 ( -0.712 0.000 0.238) 0.751 3.365 ( -5.598 0.000 0.201) 5.602 3.428 ( 3.639 0.000 -1.233) 3.842 3.472 ( 5.332 0.000 2.118) 5.738 3.547 ( -3.943 0.000 -0.480) 3.972 3.571 ( 2.363 0.000 0.676) 2.458 3.627 ( 0.706 0.000 3.607) 3.675 3.634 ( -2.008 0.000 -2.827) 3.467 3.730 ( 0.710 0.000 -2.642) 2.735 4.234 ( -0.687 0.000 1.504) 1.653 4.284 ( -0.366 0.000 -1.979) 2.012 4.570 ( -0.276 0.000 0.470) 0.545 4.608 ( 1.097 0.000 -0.827) 1.373 4.624 ( -0.700 0.000 0.081) 0.704 4.630 ( -0.656 0.000 0.043) 0.658 4.730 ( 0.363 0.000 -0.230) 0.430 4.735 ( 1.062 0.000 0.284) 1.100 ======================= Grid point 65 (23/72) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.490 ( 0.128 0.000 7.452) 7.453 0.561 ( -8.528 0.000 -2.155) 8.796 0.704 ( 14.676 0.000 -2.898) 14.959 0.752 ( -2.528 0.000 20.070) 20.229 1.066 ( -2.113 0.000 -2.064) 2.954 1.149 ( 13.622 0.000 3.538) 14.074 1.288 ( 1.639 0.000 0.346) 1.675 1.411 ( 5.596 0.000 -12.364) 13.571 1.722 ( -2.654 0.000 -1.187) 2.907 1.762 ( 1.149 0.000 -0.697) 1.344 1.825 ( -3.109 0.000 4.955) 5.849 1.918 ( 0.717 0.000 0.080) 0.722 1.962 ( 1.318 0.000 -3.093) 3.362 1.987 ( 0.997 0.000 -3.346) 3.491 2.024 ( 2.568 0.000 -1.196) 2.833 2.076 ( -1.344 0.000 -1.733) 2.193 2.162 ( -1.620 0.000 0.549) 1.710 2.366 ( -5.373 0.000 1.010) 5.467 2.488 ( -1.193 0.000 -7.866) 7.956 2.536 ( -3.411 0.000 0.608) 3.465 2.589 ( -0.391 0.000 -0.128) 0.411 2.701 ( -1.161 0.000 -0.666) 1.339 2.763 ( -3.293 0.000 1.557) 3.643 2.809 ( 0.695 0.000 0.152) 0.711 2.888 ( 1.217 0.000 0.594) 1.354 2.983 ( 0.355 0.000 -0.591) 0.690 3.011 ( 0.351 0.000 0.766) 0.843 3.032 ( -0.216 0.000 -0.425) 0.477 3.165 ( 1.482 0.000 3.609) 3.901 3.207 ( 2.127 0.000 1.803) 2.788 3.279 ( -1.571 0.000 -2.386) 2.857 3.279 ( -1.583 0.000 -1.709) 2.330 3.348 ( 1.817 0.000 4.914) 5.239 3.450 ( -0.599 0.000 -3.189) 3.244 3.470 ( -3.127 0.000 -2.112) 3.773 3.571 ( -1.204 0.000 -0.305) 1.242 3.578 ( 3.775 0.000 3.273) 4.996 3.627 ( 2.617 0.000 -1.496) 3.014 3.654 ( -0.589 0.000 2.596) 2.662 3.729 ( 1.149 0.000 -1.226) 1.680 4.222 ( -1.894 0.000 1.209) 2.247 4.263 ( -0.045 0.000 -2.005) 2.005 4.570 ( -0.278 0.000 0.688) 0.742 4.613 ( 0.072 0.000 -0.507) 0.512 4.619 ( -0.696 0.000 0.129) 0.707 4.620 ( 0.440 0.000 -0.236) 0.500 4.739 ( 0.711 0.000 -0.090) 0.717 4.753 ( 0.716 0.000 0.105) 0.724 ======================= Grid point 66 (24/72) ======================= q-point: ( 0.38 0.00 -0.75) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.351 ( -13.802 0.000 3.238) 14.176 0.521 ( -1.834 0.000 4.398) 4.765 0.836 ( -5.366 0.000 16.410) 17.265 0.981 ( 14.924 0.000 0.443) 14.931 1.042 ( 1.442 0.000 -2.492) 2.879 1.281 ( -2.748 0.000 -1.104) 2.962 1.341 ( 8.240 0.000 -1.981) 8.475 1.437 ( 7.673 0.000 -9.967) 12.578 1.672 ( -2.383 0.000 0.858) 2.533 1.807 ( 4.563 0.000 0.338) 4.575 1.815 ( -4.071 0.000 8.127) 9.090 1.933 ( 0.410 0.000 -0.047) 0.412 1.941 ( -0.239 0.000 -4.236) 4.243 1.987 ( 0.851 0.000 -2.276) 2.430 2.055 ( 0.270 0.000 -0.216) 0.345 2.084 ( 4.046 0.000 -1.037) 4.177 2.137 ( -0.935 0.000 -0.556) 1.088 2.186 ( -10.548 0.000 0.431) 10.557 2.431 ( 0.474 0.000 -7.652) 7.666 2.513 ( -0.597 0.000 1.197) 1.337 2.532 ( -3.978 0.000 -1.204) 4.156 2.692 ( -0.066 0.000 -1.568) 1.569 2.738 ( -1.648 0.000 2.203) 2.751 2.843 ( 1.354 0.000 2.771) 3.084 2.911 ( 1.408 0.000 0.588) 1.526 2.952 ( -1.941 0.000 -2.022) 2.802 3.057 ( 3.652 0.000 1.116) 3.819 3.062 ( 3.167 0.000 -0.678) 3.239 3.177 ( -2.696 0.000 -4.253) 5.035 3.211 ( -1.247 0.000 3.930) 4.123 3.250 ( -1.697 0.000 0.973) 1.956 3.296 ( 1.906 0.000 3.004) 3.558 3.367 ( -2.729 0.000 -5.432) 6.079 3.376 ( -1.413 0.000 -2.892) 3.219 3.463 ( 2.820 0.000 4.093) 4.971 3.570 ( 0.551 0.000 0.044) 0.553 3.639 ( -0.411 0.000 2.202) 2.240 3.656 ( 1.621 0.000 -0.756) 1.789 3.658 ( 0.319 0.000 1.355) 1.392 3.742 ( 0.932 0.000 -0.684) 1.156 4.194 ( -1.992 0.000 0.871) 2.174 4.251 ( 0.568 0.000 -2.042) 2.119 4.571 ( -0.290 0.000 0.774) 0.826 4.610 ( 0.024 0.000 -0.565) 0.566 4.610 ( -0.445 0.000 0.268) 0.519 4.626 ( 0.450 0.000 -0.258) 0.519 4.750 ( 0.472 0.000 0.052) 0.475 4.762 ( 0.344 0.000 -0.143) 0.372 ======================= Grid point 67 (25/72) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.276 ( 0.347 0.000 12.489) 12.494 0.496 ( -3.760 0.000 1.396) 4.011 0.829 ( -8.984 0.000 13.549) 16.257 1.065 ( 2.515 0.000 -1.186) 2.781 1.128 ( -2.662 0.000 -4.221) 4.991 1.212 ( 1.800 0.000 1.149) 2.135 1.407 ( 0.736 0.000 -3.337) 3.417 1.479 ( 4.697 0.000 -8.515) 9.725 1.669 ( 0.780 0.000 2.660) 2.771 1.814 ( -4.145 0.000 9.549) 10.410 1.855 ( -1.329 0.000 -3.785) 4.012 1.926 ( -0.542 0.000 -0.752) 0.927 1.930 ( 3.232 0.000 -0.156) 3.236 1.989 ( 1.211 0.000 -0.313) 1.251 2.075 ( -0.848 0.000 0.724) 1.115 2.104 ( 0.117 0.000 -2.036) 2.039 2.132 ( 0.054 0.000 -1.495) 1.496 2.133 ( 5.726 0.000 5.210) 7.742 2.380 ( 2.312 0.000 -9.764) 10.034 2.458 ( -1.230 0.000 -3.850) 4.041 2.530 ( 0.679 0.000 2.414) 2.508 2.661 ( -1.002 0.000 -3.198) 3.351 2.740 ( -0.453 0.000 3.091) 3.124 2.882 ( -0.305 0.000 3.654) 3.667 2.891 ( -1.147 0.000 -3.444) 3.630 2.968 ( 1.932 0.000 3.560) 4.051 3.077 ( -1.638 0.000 -0.873) 1.856 3.098 ( 2.792 0.000 -4.644) 5.419 3.166 ( 2.340 0.000 -0.954) 2.527 3.182 ( -3.968 0.000 0.787) 4.045 3.220 ( -3.410 0.000 4.002) 5.258 3.283 ( 0.438 0.000 -1.125) 1.207 3.314 ( -2.530 0.000 -2.899) 3.847 3.381 ( 3.789 0.000 0.082) 3.790 3.552 ( 2.200 0.000 4.149) 4.696 3.570 ( -1.055 0.000 -0.169) 1.068 3.626 ( -1.356 0.000 0.717) 1.534 3.670 ( -0.649 0.000 1.232) 1.392 3.672 ( 1.008 0.000 -0.343) 1.064 3.747 ( 0.483 0.000 -0.999) 1.109 4.175 ( -0.857 0.000 0.666) 1.085 4.248 ( 1.046 0.000 -1.996) 2.254 4.573 ( -0.188 0.000 0.808) 0.829 4.605 ( 0.014 0.000 -0.686) 0.686 4.607 ( -0.149 0.000 0.356) 0.386 4.631 ( 0.394 0.000 -0.269) 0.477 4.755 ( -0.010 0.000 0.106) 0.107 4.764 ( 0.041 0.000 -0.207) 0.211 ======================= Grid point 68 (26/72) ======================= q-point: (-0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.423 ( -4.635 0.000 0.204) 4.640 0.434 ( 3.177 0.000 9.877) 10.375 0.771 ( -8.691 0.000 11.868) 14.710 0.983 ( -7.389 0.000 0.420) 7.401 1.096 ( 0.278 0.000 0.054) 0.283 1.261 ( 0.274 0.000 -0.105) 0.294 1.278 ( -11.389 0.000 -3.258) 11.846 1.472 ( 3.961 0.000 -9.310) 10.117 1.733 ( 2.888 0.000 2.668) 3.931 1.810 ( -1.452 0.000 -0.783) 1.650 1.838 ( -1.243 0.000 7.292) 7.397 1.911 ( -0.775 0.000 0.046) 0.776 1.926 ( -0.236 0.000 -3.750) 3.758 2.021 ( 1.450 0.000 0.280) 1.477 2.085 ( -0.401 0.000 -3.551) 3.574 2.088 ( 1.394 0.000 0.854) 1.635 2.100 ( 0.487 0.000 -0.260) 0.552 2.325 ( 4.401 0.000 2.655) 5.140 2.387 ( 10.897 0.000 -7.705) 13.346 2.457 ( 5.081 0.000 -5.333) 7.366 2.567 ( 0.671 0.000 3.071) 3.143 2.615 ( -0.896 0.000 -3.112) 3.238 2.772 ( 0.732 0.000 3.893) 3.962 2.864 ( 1.662 0.000 -2.591) 3.078 2.893 ( -1.643 0.000 3.828) 4.166 3.007 ( -3.687 0.000 0.418) 3.711 3.044 ( -2.429 0.000 -0.999) 2.626 3.053 ( -1.018 0.000 0.286) 1.058 3.147 ( -1.742 0.000 -1.253) 2.146 3.149 ( 1.390 0.000 -2.175) 2.581 3.214 ( -1.196 0.000 4.122) 4.292 3.253 ( -1.253 0.000 -2.122) 2.464 3.345 ( 3.923 0.000 0.695) 3.984 3.435 ( 2.372 0.000 -1.059) 2.598 3.525 ( -2.878 0.000 -1.798) 3.393 3.563 ( -3.704 0.000 2.732) 4.602 3.625 ( 0.018 0.000 -0.201) 0.202 3.669 ( -0.820 0.000 2.703) 2.825 3.691 ( 1.071 0.000 0.547) 1.203 3.747 ( 0.648 0.000 -1.235) 1.394 4.176 ( 0.359 0.000 0.412) 0.547 4.256 ( 1.597 0.000 -1.611) 2.268 4.577 ( -0.211 0.000 0.846) 0.872 4.601 ( 0.268 0.000 -0.550) 0.612 4.611 ( 0.191 0.000 0.287) 0.345 4.635 ( 0.373 0.000 -0.358) 0.517 4.752 ( -0.418 0.000 0.161) 0.449 4.759 ( -0.419 0.000 -0.258) 0.492 ======================= Grid point 69 (27/72) ======================= q-point: (-0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.354 ( -5.724 0.000 4.179) 7.087 0.493 ( -6.743 0.000 13.153) 14.780 0.743 ( -2.555 0.000 4.704) 5.353 0.867 ( -21.603 0.000 -4.800) 22.130 0.929 ( -1.914 0.000 6.047) 6.343 1.188 ( -0.478 0.000 3.868) 3.897 1.220 ( -2.561 0.000 -2.787) 3.785 1.477 ( 5.143 0.000 -9.726) 11.002 1.778 ( -1.873 0.000 -0.624) 1.974 1.781 ( 0.847 0.000 0.510) 0.989 1.856 ( -1.066 0.000 1.714) 2.018 1.891 ( -0.465 0.000 -2.617) 2.658 1.902 ( -0.689 0.000 1.238) 1.416 2.035 ( 0.813 0.000 -1.732) 1.914 2.047 ( -0.499 0.000 -2.896) 2.939 2.125 ( 2.248 0.000 -0.046) 2.248 2.206 ( 8.652 0.000 4.061) 9.558 2.358 ( 5.318 0.000 -9.039) 10.487 2.503 ( 4.012 0.000 -5.958) 7.183 2.522 ( 4.191 0.000 0.644) 4.241 2.596 ( 1.878 0.000 -2.046) 2.777 2.599 ( 0.262 0.000 2.799) 2.811 2.824 ( 1.367 0.000 4.078) 4.302 2.864 ( -7.430 0.000 -2.179) 7.743 2.894 ( -2.078 0.000 4.869) 5.294 2.909 ( 4.589 0.000 -4.095) 6.150 3.033 ( -1.898 0.000 -0.178) 1.906 3.045 ( -1.139 0.000 4.972) 5.101 3.108 ( -1.659 0.000 -0.281) 1.683 3.151 ( 0.526 0.000 -1.143) 1.258 3.237 ( 2.298 0.000 -1.156) 2.572 3.265 ( 1.506 0.000 2.877) 3.247 3.391 ( 1.147 0.000 -0.508) 1.254 3.434 ( -0.870 0.000 -2.614) 2.755 3.468 ( -1.599 0.000 -0.356) 1.638 3.516 ( -3.344 0.000 2.691) 4.292 3.602 ( -2.134 0.000 -0.122) 2.137 3.674 ( -1.502 0.000 2.404) 2.834 3.712 ( 0.954 0.000 -0.400) 1.035 3.751 ( 0.989 0.000 -1.247) 1.591 4.190 ( 0.800 0.000 0.341) 0.869 4.277 ( 1.973 0.000 -1.163) 2.290 4.578 ( -0.375 0.000 0.799) 0.883 4.607 ( 0.769 0.000 -0.339) 0.840 4.618 ( 0.503 0.000 0.071) 0.508 4.639 ( 0.394 0.000 -0.519) 0.652 4.745 ( -0.877 0.000 -0.292) 0.924 4.745 ( -0.533 0.000 0.447) 0.696 ======================= Grid point 70 (28/72) ======================= q-point: (-0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.288 ( -7.668 0.000 10.308) 12.847 0.350 ( -21.166 0.000 -1.778) 21.241 0.532 ( -12.647 0.000 19.339) 23.108 0.750 ( -0.418 0.000 0.806) 0.908 0.932 ( -5.343 0.000 2.920) 6.089 1.180 ( 1.846 0.000 -2.837) 3.384 1.202 ( -1.565 0.000 2.712) 3.132 1.485 ( 5.041 0.000 -10.364) 11.525 1.744 ( -0.834 0.000 -0.268) 0.876 1.771 ( -0.560 0.000 -2.958) 3.010 1.844 ( -0.852 0.000 0.232) 0.883 1.875 ( 0.546 0.000 -1.272) 1.384 1.911 ( -0.000 0.000 2.186) 2.186 2.017 ( -1.564 0.000 -0.771) 1.744 2.028 ( 0.952 0.000 -2.920) 3.071 2.161 ( 1.892 0.000 -0.174) 1.900 2.348 ( 3.296 0.000 -12.787) 13.205 2.352 ( 1.149 0.000 -1.670) 2.027 2.488 ( 0.692 0.000 -2.672) 2.760 2.573 ( 0.964 0.000 1.230) 1.563 2.625 ( 0.854 0.000 3.283) 3.392 2.666 ( 6.653 0.000 0.661) 6.686 2.746 ( -4.646 0.000 0.934) 4.739 2.885 ( 1.763 0.000 4.320) 4.666 2.922 ( 1.272 0.000 6.395) 6.520 2.924 ( 1.509 0.000 -3.542) 3.850 2.972 ( -4.014 0.000 -1.003) 4.137 3.080 ( 1.579 0.000 0.673) 1.717 3.096 ( 0.767 0.000 -0.795) 1.105 3.166 ( 0.701 0.000 0.510) 0.867 3.279 ( 3.369 0.000 -0.134) 3.371 3.299 ( -1.472 0.000 3.797) 4.072 3.378 ( -0.222 0.000 -3.338) 3.346 3.398 ( -1.471 0.000 -0.650) 1.608 3.481 ( 2.610 0.000 3.120) 4.068 3.510 ( -0.221 0.000 2.969) 2.977 3.556 ( -2.719 0.000 0.069) 2.720 3.653 ( -2.533 0.000 1.312) 2.852 3.709 ( 0.397 0.000 -3.487) 3.510 3.760 ( 0.967 0.000 -0.962) 1.364 4.207 ( 0.693 0.000 0.703) 0.987 4.299 ( 1.405 0.000 -1.134) 1.806 4.577 ( -0.498 0.000 0.627) 0.801 4.618 ( 0.663 0.000 -0.989) 1.191 4.629 ( 0.651 0.000 -0.092) 0.657 4.636 ( -0.197 0.000 -0.858) 0.880 4.727 ( -0.811 0.000 -0.186) 0.832 4.748 ( 0.410 0.000 0.738) 0.845 ======================= Grid point 71 (29/72) ======================= q-point: ( 0.00 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.377 ( 9.239 8.735 9.939) 16.139 0.437 ( -2.504 9.935 11.773) 15.607 0.695 ( -3.730 11.067 6.034) 13.146 0.816 ( 0.680 7.330 -3.389) 8.104 0.888 ( -7.144 8.986 2.660) 11.784 1.176 ( -1.776 1.046 0.017) 2.061 1.249 ( 2.561 1.306 -3.055) 4.195 1.435 ( 1.862 -1.151 -5.823) 6.221 1.646 ( 0.535 -8.620 1.555) 8.775 1.729 ( 2.076 -5.681 -1.788) 6.307 1.845 ( -1.047 -2.019 1.792) 2.896 1.874 ( -0.421 1.780 -1.133) 2.151 1.908 ( -0.810 -1.529 0.969) 1.983 1.959 ( 1.942 -0.978 0.802) 2.317 2.109 ( 0.901 5.443 -1.501) 5.718 2.281 ( -0.833 4.397 -6.622) 7.992 2.336 ( -2.357 7.030 -1.355) 7.537 2.373 ( 3.080 6.789 -3.577) 8.269 2.526 ( 1.890 0.693 -0.736) 2.143 2.549 ( -1.655 0.987 -0.802) 2.087 2.596 ( -3.073 -3.754 1.656) 5.126 2.685 ( 4.545 -2.336 0.409) 5.127 2.781 ( 2.054 -0.907 0.778) 2.376 2.858 ( -2.923 -1.837 -1.210) 3.658 2.865 ( 0.777 -2.881 3.847) 4.869 2.946 ( 0.669 0.261 -0.494) 0.871 2.986 ( 0.784 1.603 5.456) 5.740 3.088 ( 0.056 0.610 3.047) 3.108 3.158 ( -3.618 2.201 -1.389) 4.457 3.236 ( -0.468 2.019 -0.493) 2.130 3.285 ( -1.129 1.489 1.060) 2.149 3.313 ( -0.167 0.160 -0.557) 0.603 3.383 ( 1.422 0.939 -1.797) 2.477 3.410 ( 1.333 -1.109 0.638) 1.847 3.415 ( 1.722 -3.772 -1.027) 4.272 3.473 ( -1.218 -1.588 0.702) 2.121 3.528 ( 0.218 -1.342 -0.926) 1.645 3.575 ( 0.949 -0.417 -2.061) 2.307 3.714 ( -3.388 0.421 1.990) 3.952 3.766 ( 0.835 1.022 -0.673) 1.481 4.222 ( 0.222 -0.165 1.337) 1.365 4.300 ( 0.309 -0.121 -1.630) 1.663 4.516 ( 0.059 -5.117 0.891) 5.194 4.540 ( -0.353 -4.884 -0.239) 4.903 4.636 ( -0.093 0.411 0.183) 0.460 4.647 ( 0.035 0.956 -0.205) 0.979 4.743 ( -0.303 1.185 0.049) 1.224 4.752 ( 0.267 1.745 -0.363) 1.802 ======================= Grid point 72 (30/72) ======================= q-point: ( 0.12 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( -1.061 4.936 10.955) 12.062 0.604 ( 4.337 9.404 -0.181) 10.357 0.719 ( 7.312 6.484 -1.852) 9.947 0.803 ( -1.671 7.959 2.321) 8.457 0.882 ( 3.628 6.251 9.514) 11.948 1.138 ( -1.607 2.281 -1.784) 3.312 1.265 ( 1.049 0.793 0.048) 1.316 1.424 ( 2.805 0.210 -6.549) 7.128 1.672 ( 0.946 -7.806 1.270) 7.965 1.744 ( 1.120 -6.305 -2.205) 6.772 1.811 ( -2.710 2.080 -0.458) 3.446 1.887 ( 0.910 -2.422 1.089) 2.808 1.903 ( -0.942 -1.182 0.813) 1.716 1.968 ( 0.680 -1.827 -1.663) 2.562 2.126 ( 1.156 5.869 -0.694) 6.022 2.213 ( -1.068 5.650 -4.835) 7.513 2.271 ( -2.786 6.414 -1.764) 7.212 2.431 ( 4.175 3.947 -1.039) 5.838 2.507 ( -2.002 1.334 -1.625) 2.904 2.527 ( -5.999 -4.262 1.108) 7.442 2.568 ( 3.401 1.410 -0.208) 3.687 2.746 ( 2.495 -2.727 -1.810) 4.116 2.790 ( -3.229 -2.819 -0.606) 4.329 2.842 ( 2.551 1.161 2.193) 3.559 2.889 ( -0.161 2.539 -1.508) 2.958 2.956 ( 1.169 -1.130 0.884) 1.850 3.000 ( -2.753 1.228 3.232) 4.419 3.082 ( -3.028 0.954 2.546) 4.069 3.143 ( 0.509 -0.014 2.987) 3.030 3.199 ( -1.618 0.104 -0.480) 1.691 3.242 ( -1.413 2.914 -1.373) 3.517 3.348 ( 1.515 -1.070 -0.388) 1.895 3.354 ( -1.262 -1.179 -1.445) 2.252 3.442 ( 1.299 0.368 -0.627) 1.489 3.457 ( -0.348 -1.578 2.143) 2.684 3.487 ( 4.353 0.787 -0.876) 4.510 3.534 ( 2.127 -2.879 0.027) 3.580 3.593 ( 2.481 -2.444 -2.808) 4.474 3.658 ( -4.531 1.666 2.371) 5.378 3.775 ( 0.402 1.943 -0.459) 2.037 4.230 ( -0.759 -0.306 1.472) 1.684 4.283 ( -0.364 -0.036 -1.909) 1.944 4.511 ( -0.611 -4.724 0.310) 4.774 4.551 ( 0.973 -5.005 -0.001) 5.099 4.631 ( -0.589 0.625 0.150) 0.872 4.641 ( -0.396 0.943 -0.139) 1.032 4.745 ( 0.492 1.189 -0.070) 1.289 4.761 ( 0.925 1.574 -0.163) 1.833 ======================= Grid point 73 (31/72) ======================= q-point: ( 0.25 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.584 ( 1.500 5.161 6.561) 8.481 0.672 ( -6.963 9.464 -0.917) 11.785 0.719 ( 8.776 7.022 1.430) 11.330 0.863 ( 1.290 7.140 8.730) 11.351 1.048 ( 4.260 -1.790 -3.775) 5.967 1.152 ( 7.100 2.270 2.516) 7.867 1.289 ( 0.634 0.327 1.498) 1.659 1.428 ( 3.463 1.552 -6.022) 7.118 1.676 ( -1.449 -6.385 -1.405) 6.696 1.736 ( 0.321 -4.746 -1.099) 4.882 1.774 ( -0.579 1.135 1.165) 1.726 1.890 ( 0.348 -0.966 -0.488) 1.136 1.919 ( 0.875 -3.211 0.123) 3.331 1.995 ( 3.850 -0.476 -0.552) 3.918 2.106 ( -2.159 6.359 -0.852) 6.770 2.166 ( -1.105 6.530 -2.045) 6.932 2.239 ( -1.138 5.112 0.087) 5.238 2.378 ( -7.964 -5.546 -1.924) 9.893 2.457 ( -2.370 1.103 -1.145) 2.854 2.480 ( -0.319 3.205 -0.491) 3.258 2.623 ( 1.582 2.327 0.766) 2.917 2.733 ( -1.668 -1.164 -0.247) 2.049 2.761 ( 1.369 -1.088 -2.645) 3.170 2.847 ( -1.675 4.837 -1.498) 5.334 2.897 ( 0.847 0.697 1.450) 1.818 2.963 ( 0.808 -2.162 -1.197) 2.600 3.001 ( 0.190 1.774 1.976) 2.662 3.090 ( 0.974 2.070 1.612) 2.798 3.144 ( -1.420 -1.971 1.949) 3.115 3.177 ( -1.135 -1.513 0.155) 1.898 3.247 ( 1.063 0.642 0.629) 1.392 3.328 ( -0.000 3.075 -0.240) 3.085 3.354 ( -1.832 -5.383 0.223) 5.690 3.423 ( -0.063 0.769 -1.650) 1.822 3.473 ( 0.661 0.970 -0.624) 1.329 3.561 ( 1.847 0.718 -0.870) 2.164 3.588 ( 2.374 -3.225 1.380) 4.236 3.605 ( 0.718 0.231 2.864) 2.961 3.623 ( 1.037 0.111 -1.780) 2.063 3.771 ( -0.630 1.436 -0.062) 1.569 4.216 ( -1.990 -0.469 1.129) 2.335 4.263 ( -0.064 0.020 -1.924) 1.925 4.507 ( -0.206 -4.921 0.320) 4.936 4.562 ( 0.339 -4.961 -0.114) 4.974 4.623 ( -0.449 0.716 0.222) 0.874 4.632 ( -0.365 1.145 -0.179) 1.215 4.756 ( 0.736 1.189 0.013) 1.398 4.776 ( 0.823 1.362 -0.126) 1.596 ======================= Grid point 74 (32/72) ======================= q-point: ( 0.38 0.14 -0.75) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( -9.287 12.527 1.926) 15.713 0.639 ( -0.275 9.324 2.515) 9.662 0.868 ( -1.448 2.849 11.583) 12.016 1.007 ( 10.508 2.868 0.889) 10.928 1.064 ( 3.769 1.912 -4.285) 6.018 1.280 ( 1.130 -0.467 -0.645) 1.382 1.300 ( 2.212 -0.981 0.589) 2.491 1.445 ( 3.459 1.082 -4.600) 5.856 1.634 ( -0.837 -4.347 -1.545) 4.689 1.745 ( 0.979 -3.388 1.076) 3.687 1.792 ( -0.734 -3.226 1.202) 3.520 1.891 ( 1.047 -3.447 -1.090) 3.764 1.936 ( 1.829 0.177 0.725) 1.975 2.052 ( -1.499 2.006 0.360) 2.530 2.071 ( 0.088 1.767 -0.184) 1.779 2.138 ( -0.876 3.679 -1.068) 3.930 2.173 ( -3.306 6.082 1.452) 7.073 2.290 ( -0.128 5.555 -2.390) 6.048 2.406 ( -2.594 -3.440 -0.569) 4.346 2.443 ( -1.701 2.645 -2.880) 4.264 2.613 ( -2.135 4.358 0.598) 4.890 2.741 ( 0.742 2.593 -4.558) 5.296 2.757 ( 1.019 -4.441 1.586) 4.824 2.824 ( -0.634 4.949 1.065) 5.101 2.913 ( 1.233 0.285 0.279) 1.296 2.961 ( -0.412 -0.127 -1.813) 1.864 3.024 ( 0.979 -1.872 0.250) 2.127 3.112 ( -0.618 2.239 -0.388) 2.355 3.142 ( 1.743 0.004 -0.421) 1.793 3.175 ( -0.647 -4.400 3.684) 5.775 3.241 ( -0.936 -1.416 -4.037) 4.379 3.306 ( -1.705 -1.360 -1.019) 2.407 3.339 ( -1.050 3.082 3.792) 4.998 3.451 ( 1.372 1.916 1.015) 2.566 3.453 ( 0.074 0.188 0.386) 0.436 3.567 ( 0.057 0.230 0.447) 0.506 3.618 ( 1.351 -1.307 -0.918) 2.092 3.643 ( 1.150 -1.063 -0.072) 1.567 3.663 ( 1.973 0.974 1.645) 2.747 3.756 ( -0.703 0.082 -0.223) 0.742 4.187 ( -2.034 -0.591 0.888) 2.297 4.251 ( 0.522 0.008 -2.011) 2.078 4.508 ( -0.155 -5.077 0.725) 5.131 4.562 ( 0.044 -5.169 -0.531) 5.197 4.617 ( -0.418 0.803 0.181) 0.924 4.629 ( 0.045 1.324 -0.110) 1.329 4.768 ( 0.509 1.214 0.153) 1.325 4.786 ( 0.449 1.347 -0.209) 1.435 ======================= Grid point 75 (33/72) ======================= q-point: (-0.50 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.446 ( -0.907 13.428 6.314) 14.866 0.635 ( -0.890 11.076 -0.459) 11.121 0.862 ( -8.467 3.003 9.976) 13.425 1.093 ( 3.930 2.497 -2.516) 5.293 1.182 ( 6.093 2.138 -1.349) 6.597 1.201 ( -6.499 2.061 0.775) 6.862 1.331 ( -0.782 -4.713 -1.297) 4.951 1.466 ( 2.381 -0.450 -4.176) 4.828 1.632 ( 1.107 -4.025 0.380) 4.192 1.741 ( -2.554 -5.818 -2.019) 6.667 1.785 ( 1.368 -2.981 2.157) 3.926 1.911 ( 0.661 -2.180 -0.889) 2.445 1.973 ( -5.603 1.156 2.254) 6.149 2.039 ( 6.387 -1.425 3.980) 7.659 2.073 ( 1.298 3.506 0.820) 3.827 2.145 ( 0.827 5.297 -0.379) 5.374 2.188 ( 0.945 5.093 2.045) 5.569 2.278 ( 0.937 10.030 -2.949) 10.496 2.356 ( -0.755 -2.723 -3.727) 4.677 2.406 ( 1.075 -0.137 -3.122) 3.305 2.588 ( -0.880 3.630 0.483) 3.767 2.704 ( -0.181 1.393 -4.317) 4.540 2.775 ( 0.356 0.133 0.509) 0.635 2.825 ( -0.840 0.869 0.157) 1.219 2.929 ( -0.146 1.316 -1.220) 1.800 2.965 ( 2.064 -0.147 2.465) 3.219 3.024 ( -0.475 -4.458 -0.472) 4.508 3.079 ( -0.588 0.651 -2.087) 2.264 3.148 ( -2.792 -5.293 -2.425) 6.457 3.187 ( -3.807 0.451 1.057) 3.977 3.215 ( 4.263 2.219 -0.368) 4.820 3.294 ( 0.833 0.699 2.008) 2.284 3.347 ( -0.215 3.091 0.311) 3.114 3.446 ( -0.330 3.802 2.537) 4.582 3.519 ( 1.662 -2.481 2.900) 4.162 3.552 ( -1.661 -0.925 -0.681) 2.020 3.632 ( 0.098 0.445 -0.635) 0.781 3.641 ( -0.213 -1.429 -0.829) 1.666 3.696 ( 0.706 1.049 1.516) 1.974 3.748 ( 0.126 -0.469 -0.537) 0.724 4.169 ( -0.749 -0.486 0.817) 1.211 4.247 ( 0.960 -0.111 -2.056) 2.272 4.512 ( -0.243 -5.103 1.020) 5.209 4.558 ( 0.229 -5.253 -0.834) 5.324 4.614 ( -0.079 0.923 0.285) 0.969 4.629 ( 0.056 1.224 -0.202) 1.241 4.774 ( 0.016 1.253 0.239) 1.276 4.788 ( 0.050 1.357 -0.278) 1.386 ======================= Grid point 76 (34/72) ======================= q-point: (-0.38 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.505 ( -0.690 9.602 5.217) 10.950 0.619 ( -0.269 12.526 0.106) 12.530 0.782 ( -6.922 2.214 7.877) 10.718 1.056 ( -8.691 4.788 0.461) 9.933 1.141 ( 1.136 4.059 1.208) 4.385 1.240 ( -7.378 -1.691 -1.743) 7.768 1.249 ( 0.683 -0.574 -0.253) 0.928 1.452 ( 1.050 -0.929 -4.565) 4.775 1.667 ( 0.812 -7.859 0.295) 7.906 1.706 ( 1.206 -4.185 -1.818) 4.719 1.819 ( 0.381 -2.014 1.835) 2.751 1.897 ( -0.979 -2.157 -1.209) 2.659 1.917 ( -2.841 0.625 2.060) 3.565 2.078 ( -2.640 0.349 -0.294) 2.679 2.111 ( 2.628 3.679 1.604) 4.797 2.169 ( 0.794 7.777 0.195) 7.820 2.261 ( -0.020 9.327 -1.268) 9.412 2.299 ( 8.380 -4.583 -0.678) 9.575 2.356 ( 4.822 3.663 -2.814) 6.677 2.435 ( 4.295 -0.728 -2.560) 5.053 2.593 ( 0.128 1.388 1.485) 2.036 2.679 ( 1.261 1.791 -3.464) 4.098 2.791 ( -0.116 1.904 -0.270) 1.927 2.803 ( 0.203 -2.396 0.427) 2.442 2.923 ( 0.289 0.813 -0.164) 0.878 3.006 ( -0.263 -2.006 0.275) 2.042 3.014 ( -3.126 -0.445 -3.384) 4.629 3.052 ( 0.210 1.231 5.078) 5.229 3.092 ( -0.905 -4.430 -1.450) 4.748 3.122 ( -2.249 -0.184 -0.431) 2.297 3.257 ( 1.385 3.108 -0.053) 3.403 3.331 ( -1.331 6.335 2.153) 6.822 3.366 ( 4.385 -0.709 -1.698) 4.755 3.462 ( -1.610 -0.141 2.926) 3.343 3.495 ( -1.989 0.237 -2.718) 3.376 3.550 ( -1.468 -1.367 2.743) 3.399 3.598 ( -1.699 -1.686 -0.989) 2.590 3.639 ( -0.858 -0.963 0.477) 1.376 3.719 ( 0.381 0.863 1.802) 2.034 3.751 ( 0.981 -0.022 -1.252) 1.590 4.173 ( 0.456 -0.201 0.581) 0.765 4.253 ( 1.554 -0.280 -1.722) 2.336 4.515 ( -0.386 -5.165 0.831) 5.246 4.558 ( 0.462 -5.070 -0.639) 5.131 4.618 ( 0.145 0.914 0.300) 0.973 4.629 ( 0.201 1.006 -0.227) 1.051 4.773 ( -0.441 1.281 0.302) 1.388 4.783 ( -0.374 1.375 -0.359) 1.470 ======================= Grid point 77 (35/72) ======================= q-point: (-0.25 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.482 ( -6.382 8.980 6.046) 12.567 0.612 ( -4.179 10.581 5.444) 12.612 0.780 ( -1.007 3.305 3.909) 5.217 0.855 ( -11.949 2.542 -5.508) 13.401 1.062 ( -8.276 9.222 7.504) 14.486 1.204 ( -1.180 1.109 1.404) 2.143 1.225 ( 0.714 1.351 -2.829) 3.215 1.448 ( 2.499 -1.537 -4.653) 5.500 1.650 ( -0.572 -8.695 -1.889) 8.916 1.723 ( 0.115 -5.544 -0.549) 5.573 1.832 ( 0.831 -1.470 0.288) 1.713 1.869 ( -1.456 -2.586 -0.120) 2.970 1.900 ( -0.563 0.758 0.583) 1.110 2.030 ( -2.246 1.085 -1.002) 2.688 2.153 ( -1.237 5.358 -1.084) 5.605 2.219 ( 6.945 2.497 2.075) 7.667 2.281 ( 3.024 10.294 -0.342) 10.735 2.359 ( 4.939 -1.635 -6.725) 8.502 2.472 ( 5.164 1.073 -0.065) 5.275 2.480 ( 3.172 -0.586 -1.431) 3.529 2.604 ( -0.534 0.081 1.933) 2.007 2.691 ( 2.211 3.244 -1.797) 4.317 2.763 ( -1.822 -2.592 -1.983) 3.738 2.832 ( -0.146 -2.180 1.813) 2.839 2.892 ( -4.419 -0.036 0.670) 4.469 2.940 ( 1.066 1.673 -2.703) 3.353 2.987 ( -1.934 -1.886 0.202) 2.709 3.089 ( -0.926 -0.837 2.494) 2.789 3.105 ( 0.588 3.366 3.326) 4.768 3.136 ( 3.525 -1.490 2.204) 4.416 3.280 ( 1.986 2.415 -0.953) 3.268 3.321 ( 0.230 4.987 -1.911) 5.346 3.402 ( -0.961 -0.649 -0.272) 1.191 3.417 ( -0.210 -1.956 -2.094) 2.873 3.467 ( -1.920 2.147 0.372) 2.905 3.522 ( -2.979 -2.835 1.898) 4.529 3.564 ( -2.413 0.139 0.483) 2.465 3.624 ( -1.031 -2.067 0.051) 2.311 3.736 ( -0.154 0.189 1.622) 1.640 3.756 ( 0.879 0.155 -1.504) 1.749 4.189 ( 0.764 -0.044 0.461) 0.893 4.273 ( 2.035 -0.324 -1.265) 2.418 4.512 ( -0.461 -5.289 0.374) 5.323 4.562 ( 0.196 -5.211 -0.157) 5.217 4.624 ( 0.342 0.788 0.247) 0.894 4.633 ( 0.466 0.953 -0.196) 1.078 4.765 ( -0.749 1.222 0.290) 1.463 4.770 ( -0.630 1.525 -0.391) 1.696 ======================= Grid point 78 (36/72) ======================= q-point: (-0.12 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.396 ( -11.583 8.408 2.735) 14.572 0.450 ( -10.998 8.551 6.184) 15.242 0.700 ( -5.124 13.502 8.956) 16.994 0.818 ( 1.395 6.506 -1.058) 6.737 1.001 ( -6.871 6.407 4.320) 10.340 1.183 ( 0.351 0.469 0.049) 0.588 1.235 ( 1.538 2.312 -2.798) 3.942 1.449 ( 1.954 -1.557 -5.152) 5.726 1.635 ( -0.141 -8.588 0.126) 8.590 1.714 ( 0.664 -5.487 -1.392) 5.700 1.843 ( -0.666 -3.021 0.526) 3.138 1.869 ( 2.107 -0.388 0.598) 2.224 1.901 ( 0.490 1.775 -0.180) 1.850 1.970 ( -3.211 -0.126 -1.473) 3.535 2.122 ( -0.663 4.767 -1.694) 5.103 2.316 ( 2.119 6.751 -3.067) 7.711 2.333 ( 3.713 6.427 -2.305) 7.772 2.389 ( 1.515 -0.527 -2.017) 2.578 2.496 ( 2.331 1.109 -1.352) 2.913 2.546 ( 2.082 -1.479 -0.034) 2.554 2.624 ( 1.072 0.540 2.900) 3.139 2.655 ( -3.388 0.428 -4.652) 5.771 2.739 ( 1.243 -0.580 1.857) 2.309 2.829 ( -0.481 -4.157 2.889) 5.085 2.898 ( 0.901 -0.138 3.199) 3.326 2.919 ( -1.552 -0.357 -1.652) 2.295 2.961 ( -0.753 0.709 0.627) 1.210 3.079 ( -1.246 1.147 1.963) 2.593 3.173 ( 2.256 2.869 2.340) 4.335 3.206 ( 2.819 1.537 0.779) 3.304 3.295 ( -2.014 0.538 -0.659) 2.187 3.326 ( 3.891 1.268 -0.879) 4.186 3.379 ( -0.466 -0.265 -1.377) 1.478 3.395 ( -1.479 -0.397 -1.561) 2.187 3.426 ( -1.319 -0.856 -0.625) 1.692 3.495 ( -1.884 -3.634 1.394) 4.324 3.534 ( -1.574 0.446 1.551) 2.255 3.598 ( -1.171 -0.143 -1.571) 1.964 3.736 ( -0.290 -0.031 -0.490) 0.570 3.762 ( -0.019 -0.178 0.749) 0.771 4.206 ( 0.589 -0.056 0.797) 0.992 4.296 ( 1.490 -0.242 -1.244) 1.956 4.508 ( -0.156 -5.300 0.383) 5.317 4.556 ( -0.817 -5.472 -0.008) 5.532 4.632 ( 0.342 0.535 0.163) 0.656 4.642 ( 0.604 1.021 -0.146) 1.196 4.752 ( -0.751 1.264 0.075) 1.472 4.757 ( -0.510 1.537 -0.252) 1.639 ======================= Grid point 79 (37/72) ======================= q-point: ( 0.00 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.596 ( 4.205 11.877 6.154) 14.022 0.651 ( -3.302 10.874 8.106) 13.959 0.924 ( -0.630 10.396 -5.547) 11.800 0.994 ( 0.869 8.014 -2.567) 8.460 1.042 ( -3.453 2.624 1.579) 4.615 1.242 ( 2.746 0.037 -8.368) 8.807 1.303 ( -1.616 11.305 6.524) 13.152 1.450 ( -0.674 -6.453 2.131) 6.829 1.480 ( -0.080 1.488 1.015) 1.803 1.577 ( 1.064 -7.324 -0.815) 7.445 1.801 ( -1.562 -1.577 2.329) 3.217 1.846 ( 0.324 -3.155 0.242) 3.181 1.925 ( 0.051 -0.234 -0.205) 0.315 1.957 ( -0.155 0.972 -1.831) 2.079 2.201 ( 1.308 3.079 -0.298) 3.358 2.334 ( 0.488 0.953 -5.975) 6.070 2.398 ( -0.543 -0.989 -0.470) 1.222 2.442 ( -0.260 -1.716 -2.157) 2.769 2.523 ( -2.359 1.426 2.108) 3.471 2.590 ( 3.821 1.503 0.220) 4.112 2.667 ( -3.669 3.789 0.280) 5.282 2.692 ( 1.215 6.565 0.611) 6.704 2.751 ( 1.060 0.430 2.527) 2.774 2.830 ( 1.759 -0.285 0.105) 1.785 2.870 ( -0.330 1.988 -1.786) 2.693 2.938 ( 1.139 -0.993 0.343) 1.550 3.012 ( 1.377 0.043 2.347) 2.721 3.115 ( -2.674 1.796 3.059) 4.442 3.185 ( -2.240 1.131 0.001) 2.509 3.239 ( -1.846 -1.164 -1.024) 2.411 3.297 ( 5.630 -0.807 -0.624) 5.721 3.319 ( -2.540 -1.844 -0.297) 3.153 3.343 ( 2.344 -1.476 2.109) 3.481 3.371 ( -2.728 1.319 -0.912) 3.165 3.428 ( 0.704 0.546 -1.959) 2.152 3.471 ( 0.144 -0.261 0.284) 0.412 3.532 ( 0.324 1.181 -1.603) 2.017 3.571 ( -0.889 0.244 -2.020) 2.221 3.716 ( -1.930 0.117 2.499) 3.160 3.773 ( 1.473 -0.376 0.239) 1.539 4.225 ( -0.022 0.573 1.270) 1.394 4.295 ( 0.345 -0.271 -1.404) 1.471 4.404 ( 0.347 -5.149 0.950) 5.248 4.428 ( -0.373 -5.483 -0.103) 5.496 4.655 ( -0.052 1.526 0.296) 1.555 4.673 ( 0.030 1.587 -0.383) 1.632 4.758 ( -0.333 0.041 0.110) 0.353 4.771 ( 0.292 -0.074 -0.400) 0.501 ======================= Grid point 80 (38/72) ======================= q-point: ( 0.12 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( -2.180 9.291 5.013) 10.779 0.797 ( 8.754 7.361 6.517) 13.164 0.906 ( 4.578 11.431 -4.156) 12.996 0.979 ( -0.533 8.247 -1.356) 8.375 1.002 ( -2.167 3.826 0.578) 4.435 1.215 ( 1.367 0.852 -7.099) 7.279 1.327 ( -1.535 9.348 5.948) 11.185 1.449 ( -0.216 -0.941 0.967) 1.366 1.510 ( 1.381 -4.727 1.838) 5.256 1.592 ( 1.769 -7.117 -1.714) 7.532 1.800 ( -0.942 -2.550 2.217) 3.508 1.844 ( -0.366 -2.015 0.247) 2.063 1.926 ( -0.837 1.375 0.721) 1.764 1.947 ( 1.679 0.181 -2.330) 2.877 2.212 ( 0.591 2.181 -0.228) 2.271 2.286 ( -1.270 0.723 -4.624) 4.850 2.347 ( -3.804 -0.438 -0.659) 3.886 2.422 ( -1.809 1.212 -1.824) 2.840 2.502 ( -0.973 -0.364 1.604) 1.910 2.589 ( -3.375 4.155 0.453) 5.372 2.662 ( 2.365 -0.379 0.126) 2.399 2.716 ( 0.346 7.424 0.440) 7.445 2.776 ( 1.206 0.353 1.280) 1.794 2.864 ( 2.459 2.118 -0.406) 3.271 2.906 ( 2.625 -0.458 0.175) 2.670 2.932 ( 0.803 -0.453 -3.665) 3.779 3.044 ( -1.651 1.008 3.646) 4.128 3.082 ( -3.303 -1.268 3.992) 5.335 3.136 ( -2.153 0.950 0.376) 2.383 3.207 ( -1.245 -1.266 -1.814) 2.538 3.283 ( -1.609 2.273 -0.936) 2.938 3.317 ( -0.666 -0.329 1.248) 1.453 3.374 ( -0.048 1.727 -1.467) 2.266 3.405 ( 3.276 -1.703 2.014) 4.206 3.453 ( 2.890 -1.930 -3.663) 5.049 3.463 ( 1.973 -1.447 0.903) 2.608 3.534 ( 0.826 0.324 -0.797) 1.193 3.569 ( 1.525 0.681 0.134) 1.675 3.688 ( -2.866 1.581 1.442) 3.577 3.791 ( 0.199 -0.250 -0.231) 0.395 4.228 ( -0.961 0.267 1.353) 1.681 4.282 ( -0.349 -0.065 -1.554) 1.594 4.408 ( -0.546 -4.840 0.297) 4.880 4.432 ( 0.576 -5.976 0.220) 6.008 4.654 ( -0.335 1.736 0.269) 1.788 4.668 ( -0.186 1.632 -0.303) 1.670 4.759 ( 0.339 -0.047 0.040) 0.345 4.778 ( 0.691 -0.161 -0.237) 0.748 ======================= Grid point 81 (39/72) ======================= q-point: ( 0.25 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( 3.869 7.357 5.010) 9.705 0.879 ( -5.026 9.177 0.178) 10.464 0.932 ( 3.072 9.758 -1.523) 10.343 0.999 ( 2.754 5.375 0.460) 6.057 1.056 ( 6.891 3.913 -0.789) 7.964 1.203 ( 2.826 0.745 -2.225) 3.673 1.353 ( -0.490 7.282 5.011) 8.853 1.463 ( 0.795 0.812 0.626) 1.297 1.535 ( 0.535 -5.627 -0.416) 5.667 1.613 ( 1.880 -6.152 -0.931) 6.500 1.780 ( -2.419 -2.085 0.949) 3.332 1.854 ( 0.327 -1.831 0.038) 1.861 1.902 ( -0.972 0.947 0.219) 1.374 1.989 ( 3.330 -0.565 -0.402) 3.402 2.197 ( -3.569 -0.986 -1.196) 3.891 2.220 ( -1.715 1.905 -1.621) 3.033 2.291 ( -0.920 0.347 -0.737) 1.228 2.361 ( -3.453 4.246 0.280) 5.480 2.471 ( -2.656 1.011 -0.376) 2.866 2.598 ( 1.118 1.333 2.556) 3.092 2.657 ( -1.621 1.415 -1.552) 2.652 2.720 ( -0.329 4.962 2.163) 5.423 2.796 ( 0.307 3.040 -4.182) 5.179 2.886 ( 1.888 -2.090 0.488) 2.858 2.928 ( 1.437 3.434 -2.279) 4.365 2.937 ( 0.773 0.246 -1.070) 1.343 3.046 ( -0.180 0.861 1.130) 1.432 3.074 ( -1.137 -0.809 3.901) 4.144 3.121 ( -1.630 -2.222 2.475) 3.704 3.167 ( -0.499 -0.420 -2.526) 2.609 3.251 ( -0.547 0.056 -2.686) 2.742 3.308 ( -2.082 2.738 2.264) 4.118 3.388 ( 0.791 2.299 2.357) 3.387 3.420 ( 0.882 -1.521 -1.629) 2.397 3.469 ( 1.047 -0.682 -2.884) 3.143 3.537 ( 3.772 -1.545 3.587) 5.430 3.585 ( 2.389 -0.344 0.441) 2.453 3.591 ( 0.972 -1.087 1.882) 2.381 3.650 ( -0.713 2.572 -1.897) 3.275 3.776 ( -1.448 -0.616 -0.533) 1.662 4.211 ( -2.061 0.181 1.064) 2.327 4.264 ( -0.173 0.097 -1.589) 1.601 4.400 ( -0.434 -5.056 0.073) 5.075 4.439 ( -0.041 -6.414 0.130) 6.416 4.651 ( -0.261 2.038 0.294) 2.076 4.664 ( -0.006 1.874 -0.239) 1.889 4.768 ( 0.645 -0.157 0.104) 0.672 4.788 ( 0.650 -0.355 -0.151) 0.756 ======================= Grid point 82 (40/72) ======================= q-point: ( 0.38 0.29 -0.75) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( -4.621 12.615 0.338) 13.439 0.816 ( 2.707 7.205 4.701) 9.019 0.960 ( 1.244 5.654 0.192) 5.793 1.081 ( 6.064 2.091 -1.896) 6.689 1.116 ( 2.791 4.924 -1.910) 5.973 1.258 ( 2.416 -0.583 0.258) 2.499 1.384 ( -0.794 7.847 3.658) 8.694 1.474 ( -0.167 1.102 0.560) 1.247 1.530 ( 0.562 -4.845 -1.917) 5.241 1.636 ( 0.926 -6.081 -0.911) 6.219 1.739 ( -2.911 -2.275 1.590) 4.023 1.847 ( 0.298 -0.897 0.149) 0.957 1.928 ( 2.518 -1.233 0.974) 2.968 2.000 ( -2.136 -3.838 -0.097) 4.394 2.161 ( 0.427 1.876 -1.122) 2.227 2.179 ( -0.973 3.666 0.462) 3.821 2.288 ( 0.043 -0.817 0.579) 1.003 2.326 ( -1.942 4.701 2.535) 5.683 2.422 ( -1.384 1.919 -2.325) 3.317 2.582 ( -2.533 8.581 -2.409) 9.266 2.635 ( -1.221 -4.869 1.633) 5.279 2.729 ( -0.839 5.189 0.880) 5.330 2.776 ( 1.991 0.631 -3.815) 4.349 2.905 ( 1.229 -1.164 -4.398) 4.713 2.935 ( 0.875 1.611 0.356) 1.868 2.945 ( 0.760 2.545 0.141) 2.659 3.019 ( -2.627 1.201 -1.134) 3.103 3.080 ( -2.030 -4.190 3.329) 5.723 3.127 ( 1.047 -0.584 -2.749) 2.999 3.164 ( 0.512 -0.313 2.553) 2.623 3.234 ( 1.596 2.837 -1.638) 3.645 3.286 ( -1.945 0.783 0.582) 2.176 3.412 ( 0.119 1.369 3.766) 4.009 3.450 ( 0.300 2.053 1.856) 2.784 3.466 ( 1.179 -0.973 0.126) 1.534 3.572 ( -1.506 -0.810 -0.334) 1.742 3.605 ( -0.015 -1.409 -0.246) 1.431 3.632 ( 3.156 0.808 1.663) 3.657 3.678 ( 3.425 0.420 -0.404) 3.474 3.736 ( -2.394 -1.514 -0.822) 2.949 4.181 ( -2.019 0.304 0.921) 2.240 4.251 ( 0.329 0.082 -1.797) 1.829 4.396 ( -0.280 -5.381 0.494) 5.410 4.434 ( -0.363 -6.777 -0.224) 6.791 4.649 ( -0.257 2.292 0.280) 2.323 4.665 ( 0.261 2.097 -0.234) 2.126 4.780 ( 0.458 -0.237 0.188) 0.549 4.796 ( 0.382 -0.486 -0.153) 0.637 ======================= Grid point 83 (41/72) ======================= q-point: (-0.50 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( -1.102 13.726 2.222) 13.949 0.862 ( 0.922 9.665 0.141) 9.710 0.945 ( -5.464 4.801 3.153) 7.928 1.138 ( 4.168 0.297 -3.702) 5.582 1.180 ( 3.559 1.961 0.580) 4.105 1.255 ( -2.512 -0.380 -1.541) 2.972 1.371 ( -2.972 8.564 2.778) 9.481 1.469 ( -0.779 0.362 0.112) 0.866 1.533 ( 0.543 -4.587 -0.604) 4.658 1.610 ( -0.476 -5.114 -2.704) 5.804 1.757 ( 1.349 -1.518 4.101) 4.577 1.868 ( 0.317 -1.400 1.341) 1.964 1.945 ( -3.178 -2.249 -0.055) 3.894 1.993 ( 3.353 -3.613 0.999) 5.030 2.155 ( 0.715 3.519 0.101) 3.593 2.189 ( 0.413 0.847 -0.683) 1.164 2.297 ( -1.068 -0.375 2.586) 2.823 2.336 ( 0.598 4.526 3.331) 5.651 2.401 ( 1.852 2.406 -3.314) 4.495 2.532 ( 0.415 8.983 -3.720) 9.732 2.617 ( -1.451 -3.017 0.574) 3.397 2.701 ( -2.092 2.987 -1.264) 3.859 2.780 ( 1.586 0.633 -2.824) 3.300 2.874 ( -0.241 0.291 -4.578) 4.593 2.950 ( 1.044 -0.386 -0.131) 1.120 2.953 ( -0.595 0.204 -0.483) 0.793 2.984 ( 0.079 1.546 -0.077) 1.550 3.053 ( -2.459 -3.557 0.935) 4.424 3.117 ( 0.670 2.437 -1.674) 3.031 3.204 ( -1.876 1.787 3.431) 4.299 3.249 ( 2.355 -0.235 -0.809) 2.501 3.285 ( 2.251 1.826 -0.285) 2.912 3.439 ( -1.281 3.456 4.311) 5.672 3.476 ( -2.817 0.422 2.899) 4.064 3.477 ( 1.592 -0.946 1.891) 2.647 3.550 ( -0.183 -0.597 -0.715) 0.950 3.604 ( 0.555 -2.070 -0.331) 2.168 3.654 ( -2.032 1.324 -1.785) 3.011 3.708 ( 1.152 -0.583 0.619) 1.432 3.719 ( 1.045 -1.350 0.064) 1.709 4.165 ( -0.576 0.441 0.993) 1.230 4.245 ( 0.725 -0.043 -2.006) 2.133 4.397 ( -0.294 -5.596 0.847) 5.667 4.429 ( 0.203 -6.846 -0.469) 6.865 4.648 ( -0.110 2.352 0.333) 2.378 4.666 ( 0.075 2.221 -0.322) 2.245 4.786 ( 0.019 -0.284 0.265) 0.389 4.798 ( 0.025 -0.503 -0.205) 0.543 ======================= Grid point 84 (42/72) ======================= q-point: (-0.38 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( -3.779 11.295 3.927) 12.542 0.864 ( -1.228 9.616 -1.220) 9.771 0.882 ( -0.255 7.640 2.046) 7.913 1.098 ( -7.928 -0.002 -2.473) 8.305 1.207 ( -1.530 0.375 1.448) 2.140 1.228 ( 3.815 2.975 -2.549) 5.469 1.356 ( -2.039 8.581 3.868) 9.631 1.446 ( -1.727 0.001 0.333) 1.759 1.522 ( -1.209 -4.868 -0.942) 5.103 1.605 ( 0.998 -4.424 -1.117) 4.671 1.799 ( -0.194 -2.080 2.644) 3.370 1.857 ( -1.606 -1.274 -1.423) 2.495 1.902 ( -1.206 -0.713 1.109) 1.787 2.051 ( 1.341 -3.782 0.204) 4.017 2.153 ( 0.765 0.424 -0.021) 0.874 2.247 ( 4.895 0.186 -0.600) 4.935 2.288 ( -0.913 2.555 1.351) 3.031 2.373 ( 1.186 3.661 1.306) 4.063 2.435 ( 3.210 1.758 0.303) 3.673 2.539 ( 3.908 7.673 -4.955) 9.935 2.605 ( -0.432 -1.385 1.146) 1.848 2.659 ( -1.526 1.564 0.448) 2.230 2.794 ( 2.032 0.173 -1.705) 2.658 2.832 ( -0.378 0.828 -3.826) 3.933 2.926 ( -0.962 0.254 -1.170) 1.536 2.966 ( -1.657 -0.749 0.521) 1.891 3.003 ( 3.313 -1.405 0.930) 3.717 3.039 ( 0.657 -1.468 -1.048) 1.920 3.092 ( -3.600 3.275 0.013) 4.866 3.183 ( -0.285 5.601 2.651) 6.203 3.307 ( 2.078 0.685 -1.495) 2.650 3.318 ( 2.317 -3.061 0.089) 3.840 3.425 ( -4.080 0.083 1.744) 4.438 3.449 ( -0.685 4.357 1.845) 4.781 3.512 ( 0.000 -0.243 1.539) 1.558 3.521 ( -3.257 -1.504 -0.049) 3.588 3.599 ( -1.003 1.021 0.140) 1.438 3.621 ( -0.613 -1.211 0.850) 1.601 3.720 ( -0.487 -0.644 0.308) 0.864 3.738 ( 1.632 -1.177 -1.236) 2.361 4.174 ( 0.620 0.612 0.860) 1.224 4.247 ( 1.426 -0.166 -1.737) 2.254 4.397 ( -0.282 -5.764 0.476) 5.791 4.433 ( 0.556 -6.464 -0.220) 6.492 4.649 ( -0.072 2.205 0.337) 2.232 4.664 ( 0.070 2.200 -0.289) 2.220 4.785 ( -0.443 -0.269 0.318) 0.608 4.794 ( -0.293 -0.446 -0.283) 0.604 ======================= Grid point 85 (43/72) ======================= q-point: (-0.25 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( -6.189 10.073 6.469) 13.477 0.820 ( -9.390 7.679 -2.471) 12.379 0.890 ( 2.102 8.149 0.517) 8.432 0.969 ( 0.047 6.122 -1.829) 6.389 1.174 ( -3.813 0.798 2.455) 4.605 1.271 ( 3.326 3.182 -3.823) 5.983 1.326 ( -4.589 10.371 2.953) 11.719 1.441 ( -0.121 -1.824 2.000) 2.709 1.488 ( -1.674 -3.477 0.164) 3.863 1.600 ( -0.931 -5.509 -0.594) 5.618 1.801 ( -0.807 -2.707 0.539) 2.875 1.827 ( -0.012 -1.738 -0.527) 1.816 1.906 ( 0.345 1.283 0.668) 1.487 2.037 ( -1.974 -1.071 -0.086) 2.247 2.213 ( 3.573 -2.638 -2.440) 5.067 2.235 ( 0.239 0.460 0.691) 0.864 2.341 ( 4.410 2.399 -3.649) 6.206 2.431 ( 3.170 3.473 2.991) 5.573 2.497 ( 2.166 0.885 1.769) 2.934 2.556 ( 2.591 3.098 -5.552) 6.865 2.631 ( 1.799 3.185 2.183) 4.260 2.656 ( -0.914 -0.754 3.552) 3.744 2.785 ( -2.288 -0.459 -3.559) 4.255 2.815 ( 1.606 1.444 -1.629) 2.705 2.896 ( -1.387 1.562 0.213) 2.100 2.959 ( 0.231 0.231 1.187) 1.231 2.994 ( -2.451 2.245 -2.994) 4.474 3.068 ( 0.345 -1.471 2.220) 2.685 3.094 ( 4.007 -0.287 2.394) 4.676 3.217 ( 0.736 5.043 1.875) 5.431 3.298 ( -1.470 -0.226 -2.001) 2.493 3.334 ( 1.006 -3.939 -0.359) 4.081 3.395 ( -0.420 0.370 -2.422) 2.486 3.439 ( -2.176 2.151 2.772) 4.129 3.454 ( -1.714 -0.028 -1.513) 2.286 3.511 ( -2.498 1.790 2.271) 3.821 3.589 ( -2.177 -0.792 0.424) 2.355 3.607 ( -0.563 1.479 1.021) 1.883 3.716 ( -0.434 -1.875 0.901) 2.125 3.746 ( 0.986 -1.368 -2.033) 2.642 4.194 ( 0.776 0.761 0.713) 1.300 4.266 ( 2.015 -0.245 -1.242) 2.379 4.395 ( -0.209 -5.597 0.090) 5.602 4.439 ( 0.080 -6.128 0.122) 6.130 4.651 ( -0.012 1.917 0.271) 1.936 4.665 ( 0.334 2.036 -0.216) 2.074 4.777 ( -0.704 -0.196 0.320) 0.798 4.784 ( -0.450 -0.317 -0.367) 0.662 ======================= Grid point 86 (44/72) ======================= q-point: (-0.12 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( -7.864 11.562 0.748) 14.003 0.655 ( -5.153 10.811 7.137) 13.942 0.938 ( 1.891 8.455 0.110) 8.664 0.988 ( 2.109 7.786 -1.965) 8.302 1.111 ( -4.559 1.556 0.067) 4.818 1.267 ( 1.748 1.388 -7.614) 7.934 1.290 ( -2.688 11.353 5.489) 12.893 1.444 ( -0.996 -7.900 1.906) 8.187 1.482 ( -0.542 3.463 1.511) 3.817 1.577 ( -0.573 -6.804 -0.660) 6.860 1.800 ( -0.228 -1.369 1.622) 2.135 1.835 ( 0.518 -3.156 0.281) 3.211 1.920 ( 0.770 1.240 0.266) 1.484 1.991 ( -2.243 0.288 -1.575) 2.756 2.189 ( 0.153 1.385 -1.656) 2.164 2.328 ( 5.259 -4.178 -1.701) 6.928 2.378 ( 3.244 2.290 -3.207) 5.104 2.475 ( -0.391 2.353 -0.603) 2.460 2.515 ( -0.478 -0.562 1.596) 1.758 2.566 ( 1.384 2.595 -0.989) 3.103 2.675 ( 1.284 4.293 0.601) 4.521 2.695 ( -0.150 -1.594 4.904) 5.159 2.704 ( -0.674 3.481 -2.842) 4.544 2.830 ( 0.086 2.861 -0.556) 2.916 2.885 ( -0.634 -0.578 2.077) 2.247 2.935 ( -1.926 2.176 -1.707) 3.370 2.981 ( 1.493 0.722 -0.211) 1.672 3.104 ( 0.752 0.849 3.316) 3.505 3.179 ( 2.896 -0.770 1.750) 3.470 3.232 ( 1.199 0.643 -1.245) 1.844 3.266 ( -0.206 -1.254 0.947) 1.585 3.322 ( -1.580 -3.252 -3.045) 4.727 3.373 ( -1.639 0.093 0.492) 1.714 3.412 ( 0.835 1.443 -1.959) 2.572 3.452 ( -2.089 2.137 -0.469) 3.025 3.458 ( -2.535 0.788 2.693) 3.781 3.552 ( -1.326 0.936 -0.657) 1.751 3.603 ( -0.761 0.230 -0.694) 1.055 3.716 ( 0.007 -1.482 0.429) 1.543 3.752 ( 0.551 -0.980 0.462) 1.216 4.211 ( 0.463 0.782 0.900) 1.279 4.289 ( 1.523 -0.310 -1.148) 1.932 4.394 ( 0.034 -5.311 0.351) 5.323 4.437 ( -0.492 -5.768 0.206) 5.793 4.653 ( 0.033 1.609 0.203) 1.622 4.671 ( 0.460 1.786 -0.235) 1.859 4.766 ( -0.730 -0.040 0.255) 0.774 4.774 ( -0.246 -0.169 -0.450) 0.540 ======================= Grid point 87 (45/72) ======================= q-point: ( 0.00 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( 1.853 10.483 3.228) 11.124 0.863 ( -2.689 9.014 3.605) 10.073 1.011 ( -0.334 -4.162 2.602) 4.919 1.041 ( 0.355 -4.616 1.313) 4.812 1.128 ( -0.554 9.299 -2.893) 9.755 1.266 ( 1.246 1.888 -5.043) 5.527 1.304 ( 0.016 -5.079 -1.049) 5.186 1.362 ( 0.673 -5.952 -1.242) 6.117 1.597 ( -0.808 7.792 1.734) 8.024 1.625 ( -0.854 8.817 1.414) 8.971 1.758 ( -0.697 -4.924 1.846) 5.305 1.770 ( -1.637 -2.148 1.493) 3.086 1.913 ( 0.322 0.008 -0.774) 0.838 1.948 ( 0.217 -2.197 -1.669) 2.768 2.247 ( 0.935 2.152 0.422) 2.384 2.305 ( 0.846 -3.190 -1.617) 3.675 2.384 ( -0.720 0.297 -2.215) 2.347 2.403 ( -0.700 -1.394 -2.279) 2.762 2.548 ( -0.332 1.212 2.697) 2.975 2.579 ( 0.547 -1.634 1.609) 2.357 2.728 ( -0.687 2.543 2.891) 3.911 2.752 ( -1.443 0.490 3.705) 4.006 2.834 ( 3.121 1.305 0.820) 3.480 2.866 ( -0.520 1.342 1.809) 2.312 2.880 ( 0.285 1.931 -0.415) 1.996 2.937 ( 0.323 -0.079 -3.130) 3.148 3.028 ( -1.238 3.653 0.440) 3.882 3.138 ( -2.971 -3.709 -2.334) 5.295 3.170 ( 1.208 0.573 1.511) 2.018 3.226 ( 3.335 -2.509 1.599) 4.469 3.262 ( -0.584 2.454 -1.953) 3.191 3.311 ( 0.684 -1.049 1.271) 1.784 3.339 ( 1.088 1.939 0.491) 2.276 3.399 ( -0.855 -2.581 -0.338) 2.740 3.423 ( -2.278 1.975 -2.292) 3.788 3.454 ( -1.145 -1.093 -2.311) 2.801 3.559 ( 0.191 1.148 -0.738) 1.378 3.574 ( -0.361 -0.265 -0.821) 0.936 3.727 ( -0.206 1.009 2.467) 2.674 3.754 ( 0.853 -1.385 1.706) 2.358 4.251 ( -0.160 2.067 0.871) 2.249 4.293 ( 0.067 -0.221 -0.725) 0.761 4.318 ( 0.511 -2.869 0.691) 2.995 4.335 ( -0.230 -3.147 -0.005) 3.155 4.698 ( 0.080 2.519 0.125) 2.524 4.709 ( -0.125 1.839 -0.282) 1.865 4.744 ( -0.245 -1.330 0.015) 1.352 4.749 ( 0.187 -1.964 -0.182) 1.982 ======================= Grid point 88 (46/72) ======================= q-point: ( 0.12 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( -1.324 9.400 2.239) 9.753 0.939 ( 5.693 5.294 3.686) 8.603 1.013 ( -1.318 -2.478 1.476) 3.171 1.055 ( -0.234 -1.551 0.815) 1.767 1.127 ( 2.344 9.708 -1.062) 10.043 1.258 ( 2.976 4.968 -6.899) 9.008 1.307 ( 1.103 -8.160 1.010) 8.296 1.381 ( 2.372 -6.379 -0.913) 6.866 1.582 ( -1.921 7.457 1.100) 7.779 1.606 ( -2.175 6.507 1.545) 7.033 1.740 ( -2.256 -3.076 2.377) 4.494 1.780 ( 0.142 -4.165 1.515) 4.434 1.931 ( 1.899 0.285 -0.278) 1.941 1.953 ( 1.137 -0.905 -1.404) 2.021 2.227 ( -1.853 0.220 -0.246) 1.882 2.248 ( -4.307 -2.051 -1.107) 4.898 2.377 ( 0.964 2.264 -1.814) 3.057 2.419 ( 1.717 -1.556 -1.337) 2.675 2.520 ( -3.523 1.877 1.310) 4.201 2.566 ( -3.513 -2.546 1.251) 4.515 2.741 ( -0.052 3.565 2.588) 4.405 2.778 ( 1.240 -0.561 3.657) 3.902 2.839 ( -1.258 4.408 -0.114) 4.585 2.898 ( 1.783 -0.503 -0.232) 1.867 2.919 ( 1.043 0.798 -3.271) 3.525 2.929 ( 3.105 -0.314 0.335) 3.139 3.019 ( -1.304 1.323 3.460) 3.927 3.081 ( -1.816 -1.642 -0.530) 2.505 3.175 ( -1.449 0.134 0.171) 1.465 3.182 ( -4.365 1.606 -0.511) 4.679 3.292 ( 1.450 -0.221 0.359) 1.510 3.340 ( 2.701 -3.596 -1.662) 4.795 3.353 ( 0.089 3.291 -0.467) 3.325 3.406 ( 0.532 -1.084 -1.355) 1.815 3.429 ( 1.406 0.569 -1.165) 1.912 3.438 ( 4.778 -0.928 1.245) 5.024 3.547 ( -1.065 1.042 -0.134) 1.496 3.569 ( -0.090 -0.874 -0.113) 0.886 3.728 ( -1.361 2.156 1.394) 2.906 3.769 ( -0.316 -1.728 0.609) 1.859 4.250 ( -0.857 1.986 0.879) 2.335 4.284 ( -0.379 0.155 -0.637) 0.757 4.325 ( -0.343 -3.649 -0.106) 3.667 4.329 ( -0.326 -2.844 0.352) 2.884 4.700 ( 0.003 2.552 0.075) 2.554 4.706 ( 0.050 1.983 -0.154) 1.989 4.743 ( 0.189 -1.393 -0.050) 1.407 4.754 ( 0.441 -2.018 -0.041) 2.066 ======================= Grid point 89 (47/72) ======================= q-point: ( 0.25 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( 1.872 8.420 2.489) 8.977 0.994 ( -1.363 -1.170 0.162) 1.803 1.028 ( 1.037 2.490 0.022) 2.697 1.063 ( 2.323 0.652 -0.204) 2.421 1.188 ( 3.652 7.164 1.651) 8.209 1.260 ( 2.500 5.205 -4.329) 7.217 1.358 ( 3.033 -5.567 1.482) 6.511 1.421 ( 2.804 -5.913 -1.019) 6.623 1.575 ( 0.410 7.307 0.435) 7.332 1.587 ( -1.627 3.365 2.283) 4.380 1.717 ( -2.813 -2.189 2.781) 4.520 1.789 ( 0.089 -5.288 0.646) 5.328 1.929 ( -2.069 1.234 -0.316) 2.430 1.958 ( -0.062 -1.901 -1.054) 2.174 2.183 ( -1.320 0.772 -0.468) 1.599 2.213 ( 0.522 -1.679 -0.764) 1.917 2.351 ( -2.647 3.594 -0.388) 4.480 2.399 ( -2.549 -0.491 -0.167) 2.602 2.488 ( -1.749 1.219 1.097) 2.397 2.537 ( -0.742 -3.401 2.041) 4.035 2.758 ( 0.137 4.611 -0.160) 4.615 2.806 ( -0.604 2.510 -0.558) 2.641 2.834 ( 1.561 -1.356 0.231) 2.081 2.855 ( -2.412 -0.178 -2.567) 3.526 2.947 ( 1.580 1.575 0.371) 2.262 2.988 ( 2.036 -0.626 0.784) 2.269 3.020 ( -2.121 0.925 3.138) 3.899 3.066 ( -0.586 -1.104 1.443) 1.908 3.122 ( -1.423 1.389 -0.907) 2.185 3.141 ( -1.441 -0.867 -1.086) 2.002 3.292 ( 1.415 2.579 -2.998) 4.200 3.352 ( 2.360 -2.797 -3.558) 5.104 3.384 ( -0.123 2.825 2.726) 3.928 3.425 ( 0.779 0.387 1.234) 1.510 3.477 ( 3.513 1.402 0.985) 3.909 3.514 ( 1.528 -0.623 1.966) 2.567 3.545 ( 1.713 -1.956 0.871) 2.742 3.559 ( -0.967 -2.343 0.169) 2.540 3.709 ( -0.847 2.715 -0.544) 2.896 3.753 ( -1.468 -1.577 -0.460) 2.203 4.235 ( -1.552 2.322 0.722) 2.885 4.271 ( -0.422 0.664 -0.643) 1.016 4.312 ( -0.569 -3.599 -0.624) 3.697 4.323 ( -0.913 -4.091 0.465) 4.217 4.703 ( 0.239 2.750 0.122) 2.763 4.707 ( 0.150 2.303 -0.047) 2.309 4.749 ( 0.517 -1.602 0.017) 1.683 4.761 ( 0.351 -2.195 -0.008) 2.223 ======================= Grid point 90 (48/72) ======================= q-point: ( 0.38 0.43 -0.75) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( 3.033 5.020 3.081) 6.625 0.977 ( -0.883 4.771 0.680) 4.899 1.036 ( 0.956 2.417 -0.602) 2.668 1.095 ( 2.184 -0.922 -1.877) 3.023 1.238 ( 0.374 4.747 0.636) 4.804 1.268 ( 1.033 1.903 -1.217) 2.484 1.418 ( 2.322 -3.142 0.041) 3.907 1.452 ( 1.706 -4.240 -1.816) 4.918 1.560 ( -1.821 5.548 0.855) 5.902 1.598 ( -0.364 2.078 0.689) 2.219 1.699 ( -1.622 0.438 4.003) 4.341 1.801 ( 0.952 -5.177 0.516) 5.289 1.905 ( -0.367 0.070 0.872) 0.949 1.931 ( -1.142 -2.268 -0.386) 2.569 2.190 ( 1.385 1.207 -0.603) 1.933 2.211 ( -0.242 -0.665 -1.245) 1.432 2.312 ( -2.008 2.961 2.287) 4.246 2.361 ( -2.164 -0.979 1.949) 3.072 2.468 ( -0.984 2.758 -0.317) 2.946 2.539 ( -0.907 -4.142 0.969) 4.349 2.731 ( -1.142 5.440 -2.662) 6.163 2.785 ( -0.581 0.061 -3.606) 3.653 2.811 ( -0.571 2.073 -0.128) 2.154 2.854 ( 1.017 -2.671 -1.959) 3.465 2.962 ( -0.546 0.808 0.123) 0.983 2.994 ( -1.613 -1.969 1.181) 2.806 3.001 ( -1.363 2.304 0.648) 2.754 3.051 ( -2.415 -1.288 0.714) 2.829 3.126 ( 2.481 1.620 -1.623) 3.379 3.153 ( 2.818 -0.776 2.118) 3.610 3.308 ( 2.490 3.553 -2.474) 4.994 3.340 ( -1.408 2.442 -1.736) 3.311 3.405 ( 1.326 0.243 2.463) 2.807 3.463 ( 1.771 -0.931 1.241) 2.355 3.504 ( -0.763 2.560 2.269) 3.504 3.530 ( -1.523 -1.044 0.780) 2.005 3.568 ( -0.458 -2.071 2.280) 3.114 3.597 ( 2.568 -3.850 1.777) 4.957 3.702 ( 1.092 1.510 -1.563) 2.433 3.720 ( -1.115 -0.349 -1.172) 1.654 4.212 ( -1.520 2.920 0.646) 3.354 4.261 ( -0.045 1.051 -0.973) 1.433 4.299 ( -0.316 -4.825 -0.355) 4.848 4.308 ( -0.998 -4.125 0.326) 4.256 4.706 ( -0.059 3.070 0.208) 3.078 4.713 ( 0.443 2.477 -0.110) 2.519 4.758 ( 0.347 -1.824 0.094) 1.859 4.766 ( 0.244 -2.361 -0.013) 2.374 ======================= Grid point 91 (49/72) ======================= q-point: (-0.50 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( -1.227 7.085 1.400) 7.325 0.995 ( -0.801 3.012 2.508) 4.000 1.039 ( -0.173 4.196 -1.097) 4.341 1.115 ( 1.355 -2.336 -1.282) 2.990 1.238 ( -0.150 2.547 -0.013) 2.551 1.267 ( -0.295 0.579 -0.455) 0.793 1.423 ( -0.435 -1.274 -1.550) 2.053 1.457 ( 1.097 -2.958 -2.343) 3.929 1.546 ( -1.054 4.538 2.147) 5.130 1.587 ( -0.331 1.366 0.061) 1.407 1.728 ( -0.420 1.204 5.107) 5.264 1.827 ( 0.528 -4.866 1.033) 5.002 1.903 ( -0.937 -0.325 0.596) 1.157 1.926 ( 0.795 -2.035 0.038) 2.185 2.189 ( -0.842 0.637 -1.017) 1.466 2.202 ( 1.275 -0.247 -1.462) 1.956 2.320 ( -0.531 2.484 4.096) 4.820 2.365 ( 0.092 -1.128 3.430) 3.612 2.454 ( 0.464 3.035 -1.604) 3.464 2.526 ( -0.357 -3.889 -0.723) 3.972 2.696 ( -0.014 5.317 -2.741) 5.982 2.748 ( -0.215 0.166 -3.814) 3.823 2.799 ( -0.198 1.585 -1.056) 1.915 2.842 ( -0.077 -2.407 -2.470) 3.450 2.947 ( -0.700 0.607 0.435) 1.023 2.975 ( -1.369 -1.796 1.098) 2.511 2.985 ( -0.226 1.589 -0.767) 1.779 3.017 ( -0.893 -0.970 -1.017) 1.665 3.173 ( 1.455 2.741 1.367) 3.391 3.214 ( 1.083 -1.267 2.544) 3.041 3.292 ( -0.680 4.387 -1.698) 4.753 3.335 ( 1.522 1.329 -2.254) 3.027 3.461 ( 2.158 0.391 2.661) 3.448 3.479 ( -0.849 -0.289 0.777) 1.187 3.513 ( -0.859 0.851 1.340) 1.805 3.528 ( -0.072 1.475 4.223) 4.474 3.551 ( -1.891 -2.444 0.709) 3.171 3.619 ( -1.619 -4.506 0.600) 4.826 3.705 ( 0.973 1.185 -0.799) 1.729 3.719 ( 0.910 -0.130 -1.064) 1.406 4.199 ( -0.399 3.116 0.694) 3.217 4.253 ( 0.271 0.967 -1.341) 1.675 4.294 ( -0.360 -5.311 0.240) 5.329 4.303 ( 0.415 -3.880 -0.028) 3.903 4.706 ( -0.108 3.115 0.213) 3.124 4.716 ( 0.062 2.592 -0.159) 2.598 4.762 ( 0.040 -1.989 0.176) 1.997 4.768 ( -0.013 -2.307 -0.047) 2.307 ======================= Grid point 92 (50/72) ======================= q-point: (-0.38 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( -4.928 6.920 2.949) 8.992 0.995 ( -0.091 1.671 1.258) 2.094 1.026 ( -0.129 5.377 -1.138) 5.498 1.090 ( -3.697 -0.950 -2.034) 4.325 1.220 ( -1.490 2.209 1.140) 2.898 1.277 ( 1.964 -0.911 -0.793) 2.305 1.397 ( -1.061 0.268 -1.941) 2.229 1.445 ( -1.132 -2.571 -0.843) 2.933 1.552 ( -0.623 4.857 2.756) 5.619 1.597 ( 1.322 2.685 -0.552) 3.043 1.736 ( -2.803 -1.309 4.410) 5.386 1.808 ( -2.180 -4.360 -0.143) 4.876 1.914 ( 1.242 1.314 0.795) 1.975 1.956 ( 2.243 -3.590 -0.331) 4.246 2.172 ( -0.263 1.585 -0.424) 1.662 2.217 ( 1.078 -2.520 -1.152) 2.973 2.355 ( 1.397 3.447 3.333) 4.994 2.407 ( 1.592 -0.968 2.859) 3.412 2.460 ( 1.522 2.087 -0.867) 2.725 2.521 ( 0.682 -3.438 -1.089) 3.670 2.687 ( 1.063 4.327 -2.023) 4.893 2.718 ( -0.503 1.683 -1.546) 2.340 2.794 ( 0.964 0.077 -2.109) 2.320 2.817 ( -0.546 -1.765 -2.117) 2.809 2.945 ( 0.035 1.583 0.472) 1.652 2.972 ( -0.400 -0.058 2.162) 2.200 2.997 ( 2.053 0.445 0.348) 2.129 3.009 ( 0.884 -0.792 -0.962) 1.527 3.157 ( -3.599 2.887 0.723) 4.670 3.224 ( -1.218 -4.024 0.927) 4.305 3.300 ( 1.911 4.298 -0.817) 4.774 3.332 ( 0.500 0.460 -2.722) 2.805 3.453 ( -2.464 1.537 0.899) 3.040 3.492 ( -1.891 -1.453 0.585) 2.456 3.510 ( -0.345 2.773 -0.725) 2.887 3.531 ( 0.181 2.349 4.918) 5.453 3.574 ( -0.905 -2.906 0.939) 3.185 3.591 ( -0.252 -2.458 3.086) 3.953 3.706 ( -0.599 -0.252 -1.228) 1.389 3.714 ( 0.196 -0.884 -1.774) 1.992 4.208 ( 0.644 2.819 0.670) 2.968 4.254 ( 1.032 0.802 -0.984) 1.636 4.293 ( 0.235 -4.133 -0.143) 4.142 4.315 ( 0.814 -4.466 0.086) 4.540 4.705 ( -0.225 3.029 0.176) 3.043 4.714 ( -0.133 2.541 -0.076) 2.546 4.762 ( -0.293 -1.904 0.191) 1.936 4.764 ( -0.290 -2.277 -0.112) 2.298 ======================= Grid point 93 (51/72) ======================= q-point: (-0.25 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.875 ( -3.602 8.600 3.980) 10.137 0.957 ( -6.913 5.784 -2.051) 9.244 1.001 ( -0.568 -1.842 0.903) 2.128 1.025 ( -0.162 0.810 -0.810) 1.156 1.214 ( -1.032 3.882 1.058) 4.154 1.306 ( 1.503 -2.731 -0.666) 3.188 1.352 ( -1.908 0.391 -2.379) 3.074 1.411 ( -2.103 -3.088 0.044) 3.737 1.570 ( 0.132 5.563 2.769) 6.215 1.607 ( 0.085 5.869 -0.222) 5.874 1.728 ( -1.342 -3.024 3.181) 4.589 1.781 ( -0.977 -3.443 0.554) 3.622 1.939 ( 0.982 1.356 -0.082) 1.676 1.978 ( 0.760 -3.236 -1.042) 3.483 2.180 ( 1.744 0.235 -0.681) 1.887 2.210 ( 0.009 -2.193 -0.900) 2.370 2.408 ( 2.734 3.457 -1.356) 4.612 2.463 ( 1.972 -0.881 1.587) 2.680 2.497 ( 1.722 0.596 1.700) 2.492 2.533 ( 0.995 -2.556 0.419) 2.775 2.692 ( -0.511 2.983 1.434) 3.349 2.709 ( 0.428 1.755 0.387) 1.847 2.780 ( -0.151 -0.039 -3.054) 3.058 2.801 ( 0.681 -2.019 -0.985) 2.347 2.961 ( 0.163 3.189 1.754) 3.643 2.987 ( -0.230 1.705 1.730) 2.440 3.032 ( 2.762 0.166 -1.808) 3.305 3.041 ( 0.779 0.154 1.345) 1.562 3.110 ( -0.486 2.187 1.230) 2.556 3.204 ( -0.493 -5.948 -0.532) 5.992 3.291 ( -1.259 1.634 -2.069) 2.922 3.312 ( -1.504 -0.425 -2.196) 2.695 3.431 ( 0.197 3.683 0.559) 3.730 3.465 ( -2.052 1.470 1.929) 3.177 3.488 ( -1.984 0.875 -1.397) 2.579 3.527 ( -2.763 -1.509 1.985) 3.722 3.585 ( 0.296 1.442 2.309) 2.738 3.617 ( -1.075 -0.724 1.532) 2.007 3.679 ( -0.131 -0.844 -1.008) 1.321 3.702 ( 0.534 -2.465 -1.636) 3.006 4.227 ( 0.767 2.511 0.599) 2.693 4.271 ( 1.513 0.766 -0.516) 1.772 4.297 ( 0.409 -3.610 -0.313) 3.646 4.329 ( 0.546 -4.289 0.138) 4.326 4.702 ( -0.263 2.853 0.073) 2.866 4.712 ( -0.046 2.392 0.002) 2.393 4.756 ( -0.474 -1.809 0.181) 1.879 4.757 ( -0.358 -2.152 -0.173) 2.188 ======================= Grid point 94 (52/72) ======================= q-point: (-0.12 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.841 ( -4.236 10.658 0.283) 11.472 0.868 ( -2.037 9.432 4.889) 10.818 0.999 ( -0.486 -3.736 1.218) 3.959 1.026 ( 0.357 -4.475 0.662) 4.538 1.180 ( -2.456 6.421 -1.596) 7.058 1.301 ( -1.142 0.551 -3.125) 3.372 1.312 ( 0.349 -2.785 -1.441) 3.155 1.377 ( -1.324 -4.578 -0.608) 4.804 1.591 ( -0.073 6.294 1.368) 6.441 1.613 ( 0.324 8.346 1.574) 8.499 1.745 ( 0.339 -3.758 2.224) 4.380 1.777 ( -0.689 -2.665 1.552) 3.160 1.935 ( -1.220 0.505 -0.662) 1.477 1.967 ( -0.691 -2.185 -1.150) 2.564 2.205 ( 2.503 1.144 -0.690) 2.837 2.251 ( 4.652 -3.197 -0.747) 5.694 2.421 ( 0.356 2.039 -3.061) 3.695 2.464 ( -1.923 -1.956 -1.751) 3.255 2.520 ( -0.231 1.054 2.244) 2.490 2.555 ( 0.430 -2.204 1.693) 2.812 2.708 ( 0.297 2.468 2.687) 3.661 2.734 ( 0.516 0.547 2.561) 2.669 2.777 ( 2.383 2.412 -0.843) 3.494 2.825 ( 1.321 -2.557 2.205) 3.626 2.938 ( -3.737 3.884 0.339) 5.400 2.973 ( -1.558 0.331 -1.767) 2.379 3.033 ( 0.421 5.068 -0.060) 5.086 3.106 ( 4.280 -0.640 1.291) 4.516 3.159 ( 3.366 -0.969 0.236) 3.511 3.201 ( -1.311 -5.587 -0.593) 5.769 3.260 ( -0.086 1.009 -1.573) 1.871 3.267 ( 0.395 0.339 -0.272) 0.587 3.410 ( -4.414 2.287 -1.504) 5.194 3.430 ( -1.822 0.069 -0.209) 1.835 3.467 ( -0.420 0.743 2.132) 2.296 3.488 ( -3.093 0.052 0.062) 3.094 3.573 ( -0.718 0.982 -2.313) 2.613 3.594 ( -0.921 -1.031 -1.023) 1.720 3.696 ( 1.399 0.139 1.353) 1.952 3.721 ( 0.945 -1.771 2.012) 2.842 4.242 ( 0.373 2.285 0.695) 2.417 4.291 ( 1.044 0.740 -0.734) 1.475 4.303 ( 0.428 -3.556 0.348) 3.598 4.335 ( 0.110 -3.765 0.154) 3.769 4.698 ( -0.124 2.629 0.005) 2.632 4.712 ( 0.013 2.087 -0.083) 2.089 4.749 ( -0.348 -1.830 -0.037) 1.863 4.751 ( -0.275 -1.745 -0.052) 1.768 ======================= Grid point 119 (53/72) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.465 ( -7.552 0.000 -0.929) 7.609 0.465 ( 7.552 0.000 0.929) 7.609 0.661 ( -7.191 0.000 -0.743) 7.229 0.661 ( 7.191 0.000 0.743) 7.229 1.098 ( 6.425 0.000 -22.336) 23.242 1.098 ( -6.425 0.000 22.336) 23.242 1.199 ( -3.237 0.000 0.874) 3.353 1.199 ( 3.237 0.000 -0.874) 3.353 1.767 ( -0.602 0.000 -0.504) 0.785 1.767 ( 0.602 0.000 0.504) 0.785 1.884 ( 2.424 0.000 -1.087) 2.656 1.884 ( -2.424 0.000 1.087) 2.656 1.993 ( -1.202 0.000 -1.873) 2.225 1.993 ( 1.202 0.000 1.873) 2.225 2.046 ( 4.514 0.000 -7.316) 8.597 2.046 ( -4.514 0.000 7.316) 8.597 2.207 ( -2.997 0.000 -1.547) 3.373 2.207 ( 2.997 0.000 1.547) 3.373 2.532 ( -1.245 0.000 -1.794) 2.184 2.532 ( 1.245 0.000 1.794) 2.184 2.718 ( 0.403 0.000 -1.375) 1.433 2.718 ( -0.403 0.000 1.375) 1.433 2.823 ( -1.296 0.000 -4.639) 4.816 2.823 ( 1.296 0.000 4.639) 4.816 2.937 ( -3.759 0.000 0.296) 3.771 2.937 ( 3.759 0.000 -0.296) 3.771 3.074 ( 2.338 0.000 -2.074) 3.125 3.074 ( -2.338 0.000 2.074) 3.125 3.118 ( -3.473 0.000 -1.822) 3.922 3.118 ( 3.473 0.000 1.822) 3.922 3.329 ( 3.812 0.000 -2.202) 4.403 3.329 ( -3.812 0.000 2.202) 4.403 3.373 ( -4.068 0.000 0.582) 4.109 3.373 ( 4.068 0.000 -0.582) 4.109 3.485 ( 4.203 0.000 -2.540) 4.911 3.485 ( -4.203 0.000 2.540) 4.911 3.630 ( 1.707 0.000 -2.098) 2.705 3.630 ( -1.707 0.000 2.098) 2.705 3.672 ( -0.086 0.000 -4.499) 4.500 3.672 ( 0.086 0.000 4.499) 4.500 4.261 ( -0.078 0.000 -2.062) 2.064 4.261 ( 0.078 0.000 2.062) 2.064 4.585 ( 0.521 0.000 -0.719) 0.888 4.585 ( -0.521 0.000 0.719) 0.888 4.635 ( -0.253 0.000 0.062) 0.261 4.635 ( 0.253 0.000 -0.062) 0.261 4.725 ( -0.491 0.000 -0.508) 0.706 4.725 ( 0.491 0.000 0.508) 0.706 ======================= Grid point 121 (54/72) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.389 ( 10.748 0.000 -5.852) 12.238 0.506 ( 3.780 0.000 -9.325) 10.062 0.627 ( -2.577 0.000 5.546) 6.115 0.898 ( 11.957 0.000 6.323) 13.526 1.054 ( 9.279 0.000 -21.533) 23.447 1.135 ( -5.823 0.000 2.128) 6.200 1.177 ( -4.212 0.000 17.654) 18.149 1.246 ( 2.978 0.000 -1.177) 3.202 1.746 ( -0.229 0.000 -0.600) 0.642 1.749 ( -1.686 0.000 -0.854) 1.890 1.866 ( 0.177 0.000 0.080) 0.195 1.889 ( 0.339 0.000 -4.464) 4.476 1.950 ( 0.240 0.000 -1.396) 1.417 1.966 ( -2.636 0.000 2.563) 3.677 2.054 ( 0.699 0.000 -3.171) 3.247 2.069 ( -2.953 0.000 9.195) 9.658 2.186 ( -0.262 0.000 0.191) 0.324 2.320 ( 6.214 0.000 1.236) 6.336 2.491 ( -2.796 0.000 -2.049) 3.467 2.576 ( 1.683 0.000 1.104) 2.012 2.661 ( -7.123 0.000 0.990) 7.191 2.686 ( -1.140 0.000 -2.535) 2.779 2.786 ( 1.050 0.000 -2.580) 2.785 2.867 ( -4.656 0.000 1.882) 5.022 2.886 ( 1.402 0.000 3.785) 4.037 2.972 ( 0.597 0.000 -1.086) 1.239 3.020 ( -1.594 0.000 -4.840) 5.096 3.050 ( -1.836 0.000 2.130) 2.812 3.118 ( 2.478 0.000 -1.286) 2.792 3.174 ( 1.886 0.000 -0.019) 1.886 3.300 ( -1.446 0.000 3.087) 3.409 3.303 ( -3.350 0.000 -0.904) 3.470 3.380 ( 3.422 0.000 -3.412) 4.832 3.411 ( 0.662 0.000 -0.156) 0.680 3.470 ( -1.300 0.000 1.902) 2.304 3.548 ( 3.474 0.000 -1.401) 3.745 3.588 ( -1.666 0.000 -2.483) 2.990 3.616 ( -0.978 0.000 4.738) 4.837 3.680 ( 2.426 0.000 -1.697) 2.960 3.710 ( -0.578 0.000 3.719) 3.763 4.238 ( -0.392 0.000 -2.125) 2.161 4.268 ( -1.148 0.000 1.706) 2.056 4.588 ( -0.173 0.000 1.293) 1.304 4.591 ( 0.801 0.000 -0.775) 1.114 4.626 ( -0.642 0.000 0.133) 0.656 4.631 ( -0.512 0.000 0.027) 0.513 4.725 ( 0.631 0.000 -0.088) 0.637 4.744 ( 0.696 0.000 0.567) 0.898 ======================= Grid point 122 (55/72) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.474 ( -0.613 0.000 -5.943) 5.974 0.618 ( -2.643 0.000 2.611) 3.716 0.691 ( 19.500 0.000 2.547) 19.666 1.025 ( -2.980 0.000 -2.687) 4.013 1.078 ( 12.341 0.000 -17.877) 21.723 1.129 ( 4.091 0.000 10.610) 11.372 1.224 ( -2.716 0.000 8.988) 9.389 1.267 ( 0.911 0.000 -2.908) 3.047 1.732 ( -1.141 0.000 2.277) 2.547 1.765 ( 1.789 0.000 1.231) 2.172 1.872 ( 1.370 0.000 -2.428) 2.788 1.883 ( 2.073 0.000 -0.914) 2.265 1.950 ( 0.940 0.000 -1.994) 2.205 1.973 ( -0.345 0.000 4.939) 4.951 2.038 ( 0.136 0.000 -1.680) 1.685 2.083 ( -2.522 0.000 6.035) 6.541 2.173 ( -2.785 0.000 2.616) 3.821 2.319 ( -7.299 0.000 -7.221) 10.268 2.409 ( -3.083 0.000 2.983) 4.290 2.565 ( -3.506 0.000 1.553) 3.834 2.567 ( -2.272 0.000 -2.016) 3.037 2.661 ( 0.365 0.000 -2.907) 2.930 2.817 ( -1.890 0.000 3.171) 3.691 2.833 ( 2.616 0.000 2.231) 3.438 2.900 ( -0.724 0.000 -1.607) 1.762 2.959 ( -0.279 0.000 -0.795) 0.842 3.006 ( 1.680 0.000 -0.575) 1.775 3.051 ( -0.228 0.000 2.650) 2.660 3.156 ( 4.070 0.000 -3.604) 5.436 3.170 ( -1.539 0.000 -2.739) 3.142 3.263 ( 0.797 0.000 -1.897) 2.058 3.321 ( -0.789 0.000 4.827) 4.891 3.355 ( -2.097 0.000 -5.010) 5.431 3.406 ( -1.067 0.000 -0.026) 1.067 3.463 ( 0.204 0.000 1.755) 1.767 3.551 ( 1.179 0.000 -0.913) 1.491 3.607 ( 2.517 0.000 -0.750) 2.626 3.663 ( 0.926 0.000 3.832) 3.943 3.708 ( 1.784 0.000 -1.066) 2.078 3.710 ( -1.992 0.000 2.554) 3.239 4.216 ( -0.056 0.000 -2.087) 2.087 4.249 ( -2.294 0.000 1.394) 2.684 4.592 ( -0.645 0.000 1.166) 1.332 4.596 ( 0.492 0.000 -0.892) 1.019 4.619 ( -0.145 0.000 -0.030) 0.148 4.624 ( -0.493 0.000 0.497) 0.700 4.740 ( 0.826 0.000 0.164) 0.842 4.753 ( 0.325 0.000 -0.179) 0.371 ======================= Grid point 123 (56/72) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.414 ( -1.987 0.000 1.817) 2.692 0.570 ( -3.587 0.000 -1.375) 3.842 0.970 ( 11.497 0.000 -3.507) 12.020 0.998 ( 2.293 0.000 -1.315) 2.643 1.175 ( 5.893 0.000 -10.221) 11.798 1.184 ( -9.104 0.000 14.966) 17.517 1.257 ( 5.359 0.000 -1.966) 5.708 1.297 ( 6.363 0.000 -0.871) 6.422 1.735 ( -1.732 0.000 4.744) 5.050 1.793 ( 0.551 0.000 -2.417) 2.479 1.895 ( 2.284 0.000 -0.578) 2.356 1.909 ( 1.381 0.000 -0.735) 1.565 1.970 ( 3.401 0.000 0.350) 3.419 2.017 ( -0.158 0.000 4.903) 4.906 2.039 ( 1.616 0.000 -1.708) 2.351 2.076 ( -2.350 0.000 2.300) 3.289 2.129 ( -5.908 0.000 -4.433) 7.387 2.142 ( -2.998 0.000 3.863) 4.890 2.360 ( -4.634 0.000 2.315) 5.180 2.472 ( -5.694 0.000 -4.792) 7.442 2.556 ( 0.002 0.000 2.618) 2.618 2.635 ( -0.472 0.000 -3.276) 3.310 2.802 ( -2.041 0.000 3.446) 4.005 2.861 ( -0.817 0.000 -4.118) 4.198 2.922 ( 2.626 0.000 4.452) 5.169 2.968 ( 1.862 0.000 -0.897) 2.067 3.024 ( 0.654 0.000 0.260) 0.704 3.083 ( 1.724 0.000 0.402) 1.770 3.122 ( -1.007 0.000 -0.298) 1.050 3.177 ( 1.215 0.000 -3.494) 3.699 3.246 ( -0.378 0.000 -4.777) 4.792 3.312 ( 2.343 0.000 -2.042) 3.108 3.324 ( -3.076 0.000 2.971) 4.277 3.385 ( -2.886 0.000 2.846) 4.053 3.509 ( 3.738 0.000 0.533) 3.776 3.581 ( 1.493 0.000 0.788) 1.688 3.633 ( 1.489 0.000 -1.260) 1.950 3.685 ( -1.322 0.000 1.177) 1.770 3.700 ( -1.005 0.000 2.984) 3.148 3.718 ( 0.715 0.000 -1.773) 1.912 4.203 ( 0.558 0.000 -2.153) 2.224 4.220 ( -2.221 0.000 1.629) 2.754 4.589 ( -0.456 0.000 0.754) 0.881 4.594 ( 0.133 0.000 -0.823) 0.833 4.619 ( 0.251 0.000 -0.452) 0.517 4.621 ( -0.480 0.000 0.800) 0.932 4.753 ( 0.457 0.000 0.250) 0.520 4.757 ( 0.339 0.000 -0.292) 0.448 ======================= Grid point 124 (57/72) ======================= q-point: (-0.50 0.00 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.472 ( -3.814 0.000 -5.208) 6.455 0.472 ( 3.814 0.000 5.208) 6.455 1.051 ( -0.488 0.000 -2.593) 2.639 1.051 ( 0.488 0.000 2.593) 2.639 1.137 ( 6.477 0.000 -11.444) 13.150 1.137 ( -6.477 0.000 11.444) 13.150 1.349 ( -1.027 0.000 -0.432) 1.114 1.349 ( 1.027 0.000 0.432) 1.114 1.757 ( 0.292 0.000 -5.220) 5.228 1.757 ( -0.292 0.000 5.220) 5.228 1.917 ( 0.381 0.000 -0.136) 0.404 1.917 ( -0.381 0.000 0.136) 0.404 2.030 ( 2.141 0.000 -3.551) 4.146 2.030 ( -2.141 0.000 3.551) 4.146 2.047 ( 2.073 0.000 -2.051) 2.916 2.047 ( -2.073 0.000 2.051) 2.916 2.117 ( 4.614 0.000 -1.645) 4.898 2.117 ( -4.614 0.000 1.645) 4.898 2.339 ( -0.674 0.000 -6.322) 6.358 2.339 ( 0.674 0.000 6.322) 6.358 2.593 ( -1.060 0.000 -3.310) 3.476 2.593 ( 1.060 0.000 3.310) 3.476 2.816 ( -0.242 0.000 -3.776) 3.784 2.816 ( 0.242 0.000 3.776) 3.784 2.975 ( 1.243 0.000 -5.399) 5.540 2.975 ( -1.243 0.000 5.399) 5.540 3.059 ( -1.755 0.000 -2.909) 3.397 3.059 ( 1.755 0.000 2.909) 3.397 3.150 ( -1.756 0.000 -1.116) 2.081 3.150 ( 1.756 0.000 1.116) 2.081 3.263 ( -4.248 0.000 0.128) 4.250 3.263 ( 4.248 0.000 -0.128) 4.250 3.350 ( 4.030 0.000 -3.629) 5.423 3.350 ( -4.030 0.000 3.629) 5.423 3.576 ( -3.065 0.000 0.545) 3.113 3.576 ( 3.065 0.000 -0.545) 3.113 3.658 ( 2.548 0.000 -1.230) 2.829 3.658 ( -2.548 0.000 1.230) 2.829 3.710 ( 0.489 0.000 -2.397) 2.446 3.710 ( -0.489 0.000 2.397) 2.446 4.203 ( 1.411 0.000 -2.025) 2.468 4.203 ( -1.411 0.000 2.025) 2.468 4.590 ( 0.130 0.000 -0.740) 0.751 4.590 ( -0.130 0.000 0.740) 0.751 4.620 ( 0.404 0.000 -0.744) 0.847 4.620 ( -0.404 0.000 0.744) 0.847 4.759 ( 0.049 0.000 -0.251) 0.256 4.759 ( -0.049 0.000 0.251) 0.256 ======================= Grid point 129 (58/72) ======================= q-point: ( 0.00 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.580 ( -7.264 8.777 -6.838) 13.287 0.580 ( 7.264 8.777 6.838) 13.287 0.695 ( 4.589 4.480 -6.714) 9.285 0.695 ( -4.589 4.480 6.714) 9.285 1.094 ( 2.541 0.328 -9.407) 9.750 1.094 ( -2.541 0.328 9.407) 9.750 1.277 ( 0.803 6.398 -6.702) 9.300 1.277 ( -0.803 6.398 6.702) 9.300 1.689 ( 0.755 -7.127 -2.074) 7.461 1.689 ( -0.755 -7.127 2.074) 7.461 1.863 ( -1.681 -0.053 0.111) 1.685 1.863 ( 1.681 -0.053 -0.111) 1.685 1.949 ( 0.357 -2.694 -1.718) 3.215 1.949 ( -0.357 -2.694 1.719) 3.215 2.132 ( 0.042 5.699 -4.964) 7.558 2.132 ( -0.042 5.699 4.964) 7.558 2.332 ( -4.601 8.301 0.448) 9.501 2.332 ( 4.601 8.301 -0.448) 9.501 2.526 ( -2.031 0.596 -0.810) 2.266 2.526 ( 2.031 0.596 0.810) 2.266 2.653 ( 1.553 -3.460 -2.475) 4.529 2.653 ( -1.553 -3.460 2.475) 4.529 2.811 ( -2.588 -1.033 -2.333) 3.634 2.811 ( 2.588 -1.033 2.333) 3.634 2.928 ( 0.805 -1.816 -1.709) 2.620 2.928 ( -0.805 -1.816 1.709) 2.620 3.100 ( -1.260 1.990 -3.644) 4.339 3.100 ( 1.260 1.990 3.644) 4.339 3.167 ( 0.063 3.246 -4.072) 5.208 3.167 ( -0.063 3.246 4.072) 5.208 3.316 ( -4.763 -1.037 0.504) 4.901 3.316 ( 4.763 -1.037 -0.504) 4.901 3.352 ( -2.047 -0.980 -0.632) 2.356 3.352 ( 2.047 -0.980 0.632) 2.356 3.492 ( -0.927 -0.448 -3.027) 3.197 3.492 ( 0.927 -0.448 3.027) 3.197 3.517 ( 1.184 -3.174 -3.177) 4.644 3.517 ( -1.184 -3.174 3.177) 4.644 3.744 ( -1.462 1.860 -1.202) 2.654 3.744 ( 1.462 1.860 1.202) 2.654 4.259 ( 0.073 -0.093 -2.089) 2.092 4.259 ( -0.073 -0.093 2.089) 2.092 4.531 ( -0.885 -4.752 -0.499) 4.859 4.531 ( 0.885 -4.752 0.499) 4.859 4.641 ( 0.015 0.657 -0.261) 0.707 4.641 ( -0.015 0.657 0.261) 0.707 4.745 ( 0.056 1.439 -0.149) 1.447 4.745 ( -0.056 1.439 0.149) 1.447 ======================= Grid point 131 (59/72) ======================= q-point: ( 0.12 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.474 ( 7.224 7.278 -6.484) 12.133 0.631 ( 3.779 10.161 -8.017) 13.484 0.708 ( -2.118 7.980 7.088) 10.882 0.874 ( 10.564 -1.113 -0.005) 10.623 1.037 ( -2.559 0.520 1.135) 2.847 1.155 ( 1.531 -0.674 4.658) 4.949 1.242 ( 2.218 7.712 -7.342) 10.877 1.319 ( -0.392 5.487 5.112) 7.510 1.674 ( -0.564 -7.270 -2.892) 7.845 1.697 ( 0.914 -5.739 0.149) 5.813 1.826 ( -1.960 0.035 1.625) 2.546 1.881 ( 0.006 -0.563 -0.930) 1.087 1.914 ( -1.544 -0.232 -0.700) 1.711 1.957 ( 1.109 -1.845 0.442) 2.198 2.120 ( 1.657 4.460 -2.495) 5.373 2.172 ( -1.747 5.639 6.109) 8.495 2.281 ( -2.283 8.160 2.038) 8.715 2.407 ( 2.565 3.931 -1.392) 4.896 2.484 ( -2.641 1.669 -0.379) 3.147 2.553 ( -5.619 -3.156 0.396) 6.457 2.586 ( 2.575 -0.235 2.252) 3.429 2.685 ( 1.144 -0.524 -3.132) 3.375 2.763 ( -0.989 -1.012 -1.401) 1.991 2.866 ( -0.103 -1.026 0.155) 1.043 2.901 ( 0.083 -0.673 1.399) 1.555 2.933 ( 0.349 -2.293 -1.885) 2.989 3.024 ( -1.712 1.168 -2.906) 3.569 3.111 ( -1.757 3.023 0.100) 3.498 3.176 ( 2.019 5.324 -0.139) 5.695 3.198 ( -0.455 0.838 1.166) 1.506 3.240 ( -4.284 -3.263 2.331) 5.868 3.327 ( 0.031 1.121 0.384) 1.185 3.382 ( 2.563 -1.654 -0.140) 3.054 3.415 ( -0.260 -1.368 -2.462) 2.828 3.420 ( 1.059 -1.618 -0.769) 2.081 3.506 ( 2.166 -0.420 0.536) 2.270 3.554 ( 2.231 -1.680 -0.778) 2.899 3.569 ( 2.477 -1.505 1.619) 3.320 3.690 ( -3.258 1.372 1.730) 3.936 3.777 ( 0.495 1.344 0.246) 1.454 4.238 ( -0.307 0.053 -2.165) 2.187 4.264 ( -1.286 -0.295 1.695) 2.148 4.514 ( -0.434 -5.034 -0.089) 5.053 4.553 ( 0.844 -4.780 0.215) 4.859 4.634 ( -0.480 0.720 0.071) 0.868 4.639 ( -0.482 0.816 -0.008) 0.948 4.747 ( 0.412 1.469 0.286) 1.552 4.758 ( 0.972 1.186 -0.111) 1.537 ======================= Grid point 132 (60/72) ======================= q-point: ( 0.25 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.599 ( 1.765 10.075 -4.585) 11.209 0.685 ( 2.290 5.222 0.527) 5.726 0.750 ( 10.762 6.313 3.704) 13.015 0.907 ( 1.825 -3.783 -7.283) 8.407 1.109 ( 1.835 -0.718 8.545) 8.769 1.207 ( 1.092 0.628 2.016) 2.377 1.249 ( 6.655 8.403 -9.395) 14.254 1.340 ( -1.446 5.237 3.679) 6.561 1.636 ( -1.075 -6.776 -1.137) 6.955 1.718 ( 1.470 -5.572 -0.252) 5.768 1.839 ( 0.594 -1.726 3.107) 3.604 1.855 ( -0.540 -1.163 -1.949) 2.333 1.912 ( 1.244 -0.592 -0.433) 1.444 2.006 ( 3.386 0.737 0.900) 3.581 2.133 ( 0.955 4.972 -0.266) 5.070 2.161 ( -4.662 4.999 6.253) 9.264 2.265 ( -1.865 8.814 1.339) 9.108 2.320 ( -8.290 -2.072 -2.925) 9.032 2.448 ( -1.586 2.051 0.090) 2.594 2.474 ( -4.367 0.196 0.310) 4.383 2.646 ( 0.030 4.012 1.316) 4.222 2.669 ( 1.275 0.675 -3.436) 3.727 2.754 ( 0.863 -4.460 0.198) 4.548 2.846 ( -0.639 0.929 0.649) 1.301 2.915 ( -0.193 -0.174 -0.044) 0.263 2.928 ( 0.954 -1.690 -1.793) 2.642 3.006 ( 1.000 -0.036 -1.714) 1.985 3.104 ( 0.278 1.895 1.103) 2.210 3.161 ( -3.065 0.902 -0.362) 3.215 3.175 ( 0.174 0.606 -2.849) 2.917 3.236 ( 0.215 -0.317 2.703) 2.730 3.314 ( -1.906 -2.193 -1.873) 3.457 3.381 ( 0.184 4.303 1.012) 4.424 3.417 ( 2.394 -2.039 -0.673) 3.216 3.460 ( 0.734 1.244 1.165) 1.855 3.554 ( 2.435 -1.108 -0.577) 2.737 3.576 ( 1.157 -0.564 -0.947) 1.598 3.613 ( 2.314 -1.490 0.378) 2.778 3.686 ( -0.434 -0.160 3.942) 3.969 3.769 ( -0.940 0.775 -0.461) 1.303 4.217 ( -0.048 0.103 -2.112) 2.115 4.243 ( -2.359 -0.436 1.455) 2.805 4.514 ( 0.279 -5.329 0.223) 5.341 4.560 ( -0.176 -4.809 -0.037) 4.813 4.628 ( -0.554 0.864 0.241) 1.054 4.629 ( -0.265 0.980 -0.186) 1.032 4.760 ( 0.701 1.361 0.387) 1.579 4.772 ( 0.754 1.236 -0.262) 1.471 ======================= Grid point 133 (61/72) ======================= q-point: ( 0.38 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( -2.298 11.717 1.575) 12.043 0.654 ( -2.368 7.487 -1.882) 8.075 0.930 ( 6.775 -1.828 -6.014) 9.241 1.020 ( 11.703 1.618 2.307) 12.038 1.123 ( -6.069 -2.077 6.227) 8.940 1.252 ( 1.300 1.946 -1.524) 2.793 1.302 ( 6.725 4.561 -6.545) 10.434 1.339 ( -0.763 5.123 3.491) 6.246 1.630 ( 0.175 -6.933 1.674) 7.134 1.726 ( -0.807 -5.722 -2.238) 6.197 1.835 ( 0.015 -2.360 1.460) 2.775 1.874 ( 0.945 -3.093 -0.291) 3.247 1.960 ( 4.725 -0.972 0.069) 4.824 2.064 ( 2.144 1.433 0.023) 2.579 2.125 ( -1.319 5.392 3.217) 6.416 2.149 ( -6.298 0.595 4.994) 8.060 2.191 ( 0.395 6.846 -2.280) 7.226 2.234 ( -2.069 9.936 0.591) 10.166 2.386 ( -5.119 0.455 -0.889) 5.215 2.408 ( -3.265 -0.287 -0.864) 3.390 2.626 ( -2.061 4.224 1.106) 4.828 2.652 ( 0.082 0.924 -3.753) 3.866 2.777 ( 0.678 -3.153 0.639) 3.287 2.841 ( -0.966 -0.324 -1.036) 1.453 2.928 ( 0.777 -0.993 1.687) 2.106 2.940 ( 1.914 0.955 -0.040) 2.139 3.013 ( 0.790 -2.045 -0.234) 2.205 3.085 ( -2.809 -2.359 -2.037) 4.195 3.134 ( 2.258 0.271 -1.306) 2.622 3.171 ( 0.800 2.541 -1.592) 3.103 3.239 ( -0.913 0.223 -0.983) 1.360 3.273 ( -2.290 -0.778 2.390) 3.400 3.404 ( 0.882 4.759 1.470) 5.059 3.452 ( 0.314 2.952 0.060) 2.969 3.489 ( 3.094 -0.853 0.583) 3.262 3.575 ( -0.663 -0.120 0.548) 0.869 3.593 ( 2.558 -3.111 -1.123) 4.181 3.645 ( 0.525 -1.179 -0.051) 1.291 3.708 ( -0.172 0.365 2.437) 2.470 3.748 ( -0.815 0.252 -0.764) 1.145 4.203 ( 0.450 0.004 -2.163) 2.209 4.214 ( -2.168 -0.438 1.701) 2.790 4.524 ( 0.488 -5.300 0.375) 5.336 4.550 ( -0.635 -4.854 -0.280) 4.904 4.622 ( -0.271 0.919 0.242) 0.988 4.625 ( -0.089 1.063 -0.218) 1.089 4.774 ( 0.450 1.302 0.398) 1.433 4.780 ( 0.432 1.347 -0.336) 1.454 ======================= Grid point 134 (62/72) ======================= q-point: (-0.50 0.14 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( -1.060 9.751 -5.217) 11.109 0.585 ( 1.060 9.751 5.217) 11.109 1.023 ( 6.222 -0.691 -4.338) 7.617 1.023 ( -6.222 -0.691 4.338) 7.617 1.192 ( -4.530 2.314 -2.135) 5.516 1.192 ( 4.530 2.314 2.135) 5.516 1.352 ( 3.054 1.973 -4.696) 5.939 1.352 ( -3.054 1.973 4.696) 5.939 1.668 ( -1.663 -6.133 -3.232) 7.129 1.668 ( 1.663 -6.133 3.232) 7.129 1.866 ( 0.373 -2.377 -3.346) 4.121 1.866 ( -0.373 -2.377 3.346) 4.121 2.051 ( 4.715 -1.681 -2.786) 5.729 2.051 ( -4.715 -1.681 2.786) 5.729 2.124 ( -0.205 3.124 -3.556) 4.738 2.124 ( 0.205 3.124 3.556) 4.738 2.211 ( -0.105 10.359 -1.577) 10.479 2.211 ( 0.105 10.359 1.577) 10.479 2.335 ( 0.189 0.750 -3.404) 3.491 2.335 ( -0.189 0.750 3.404) 3.491 2.622 ( 0.187 1.886 -2.998) 3.547 2.622 ( -0.187 1.886 2.998) 3.547 2.803 ( -1.243 -1.094 -1.947) 2.556 2.803 ( 1.243 -1.094 1.947) 2.556 2.956 ( 1.110 -0.476 -3.228) 3.447 2.956 ( -1.110 -0.476 3.228) 3.447 3.032 ( -0.547 -3.140 -1.867) 3.694 3.032 ( 0.547 -3.140 1.867) 3.694 3.163 ( 0.363 2.097 -3.242) 3.878 3.163 ( -0.363 2.097 3.242) 3.878 3.244 ( 1.839 -0.608 -2.488) 3.153 3.244 ( -1.839 -0.608 2.488) 3.153 3.433 ( 1.434 5.357 -4.008) 6.843 3.433 ( -1.434 5.357 4.008) 6.843 3.551 ( -1.213 -2.010 -0.388) 2.379 3.551 ( 1.213 -2.010 0.388) 2.379 3.628 ( -1.591 -1.596 0.060) 2.254 3.628 ( 1.591 -1.596 -0.060) 2.254 3.727 ( -0.536 0.465 -1.416) 1.584 3.727 ( 0.536 0.465 1.416) 1.584 4.200 ( 1.273 -0.238 -2.155) 2.514 4.200 ( -1.273 -0.238 2.155) 2.514 4.536 ( 0.148 -5.078 -1.159) 5.211 4.536 ( -0.148 -5.078 1.159) 5.211 4.622 ( 0.072 1.014 -0.418) 1.099 4.622 ( -0.072 1.014 0.418) 1.099 4.781 ( 0.026 1.331 -0.372) 1.382 4.781 ( -0.026 1.331 0.372) 1.382 ======================= Grid point 139 (63/72) ======================= q-point: ( 0.00 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( -6.536 7.629 -5.609) 11.506 0.740 ( 6.536 7.629 5.609) 11.506 0.880 ( 1.140 11.574 -6.694) 13.419 0.880 ( -1.140 11.574 6.694) 13.419 1.106 ( 2.402 0.270 -4.451) 5.065 1.106 ( -2.402 0.270 4.451) 5.065 1.429 ( 0.844 6.607 -4.331) 7.945 1.429 ( -0.844 6.607 4.331) 7.945 1.528 ( 0.289 -6.505 -3.396) 7.344 1.528 ( -0.289 -6.505 3.396) 7.344 1.844 ( 0.205 -2.226 -1.065) 2.476 1.844 ( -0.205 -2.226 1.065) 2.476 1.925 ( -1.330 0.030 -0.713) 1.510 1.925 ( 1.330 0.030 0.713) 1.510 2.228 ( -0.978 3.256 -3.359) 4.779 2.228 ( 0.978 3.256 3.359) 4.779 2.402 ( -0.731 -0.990 -0.908) 1.529 2.402 ( 0.731 -0.990 0.908) 1.529 2.571 ( 3.763 1.061 -2.129) 4.452 2.571 ( -3.763 1.061 2.129) 4.452 2.681 ( -2.801 7.250 0.288) 7.778 2.681 ( 2.801 7.250 -0.288) 7.778 2.812 ( -1.474 1.484 -2.497) 3.258 2.812 ( 1.474 1.484 2.497) 3.258 2.880 ( -0.947 -1.943 -3.425) 4.050 2.880 ( 0.947 -1.943 3.425) 4.050 3.117 ( -2.760 -0.790 -4.304) 5.174 3.117 ( 2.760 -0.790 4.304) 5.174 3.197 ( 0.730 -0.158 -2.099) 2.227 3.197 ( -0.730 -0.158 2.099) 2.227 3.313 ( -2.460 1.009 -1.990) 3.321 3.313 ( 2.460 1.009 1.990) 3.321 3.361 ( -0.976 0.515 -2.250) 2.506 3.361 ( 0.976 0.515 2.250) 2.506 3.423 ( -0.941 -2.850 -3.211) 4.395 3.423 ( 0.941 -2.850 3.211) 4.395 3.541 ( -1.517 1.768 -1.140) 2.594 3.541 ( 1.517 1.768 1.140) 2.594 3.760 ( -0.158 0.249 -1.323) 1.356 3.760 ( 0.158 0.249 1.323) 1.356 4.259 ( 0.285 0.208 -1.917) 1.949 4.259 ( -0.285 0.208 1.917) 1.949 4.422 ( -0.733 -5.307 -0.582) 5.388 4.422 ( 0.733 -5.307 0.582) 5.388 4.664 ( 0.006 1.538 -0.473) 1.609 4.664 ( -0.006 1.538 0.473) 1.609 4.762 ( 0.443 0.027 -0.352) 0.566 4.762 ( -0.443 0.027 0.352) 0.566 ======================= Grid point 141 (64/72) ======================= q-point: ( 0.12 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( 2.754 9.993 -3.192) 10.846 0.842 ( 4.445 8.316 -9.337) 13.270 0.913 ( 1.861 7.432 4.154) 8.715 0.920 ( 1.265 9.991 3.576) 10.687 1.075 ( -1.981 2.373 4.022) 5.073 1.142 ( 2.338 -1.032 1.163) 2.807 1.411 ( 1.353 7.146 -3.968) 8.285 1.449 ( -0.857 6.775 3.836) 7.833 1.507 ( 0.667 -8.159 -3.249) 8.807 1.561 ( 1.772 -5.521 0.628) 5.832 1.829 ( -1.300 -0.711 -0.291) 1.511 1.846 ( -0.179 -2.757 -0.520) 2.812 1.919 ( -0.080 0.576 0.156) 0.602 1.951 ( 1.483 0.485 1.641) 2.264 2.186 ( -0.219 1.713 -1.886) 2.557 2.257 ( -1.637 1.593 2.802) 3.616 2.353 ( -4.174 -1.392 0.622) 4.443 2.420 ( -0.886 2.586 2.057) 3.421 2.528 ( -2.725 -0.388 0.507) 2.798 2.603 ( 2.447 -0.504 -1.929) 3.156 2.634 ( -1.605 8.308 1.266) 8.555 2.715 ( 0.557 4.576 -1.310) 4.793 2.788 ( -0.415 2.998 -1.313) 3.299 2.837 ( 0.118 -0.570 -3.363) 3.413 2.882 ( 3.126 1.076 2.002) 3.865 2.911 ( 0.839 -1.009 0.048) 1.313 3.034 ( -1.382 -0.008 -3.891) 4.129 3.153 ( -2.530 0.650 0.978) 2.790 3.180 ( -2.947 -2.022 2.435) 4.325 3.188 ( -0.582 -1.099 0.800) 1.479 3.270 ( -0.952 1.455 0.757) 1.896 3.311 ( -0.214 -0.512 -2.404) 2.467 3.363 ( 2.134 -1.251 -0.194) 2.481 3.396 ( 0.264 1.247 -0.092) 1.278 3.443 ( 2.399 0.998 1.444) 2.973 3.486 ( 4.231 -0.653 0.236) 4.287 3.532 ( 1.829 -0.387 0.895) 2.073 3.581 ( 1.520 0.902 0.805) 1.942 3.706 ( -3.678 0.678 0.380) 3.759 3.778 ( 0.270 -0.573 -0.957) 1.148 4.243 ( -0.204 0.503 -1.961) 2.035 4.259 ( -1.435 0.002 1.600) 2.149 4.405 ( -0.496 -5.206 -0.478) 5.251 4.438 ( 0.538 -5.743 0.174) 5.770 4.658 ( -0.185 1.619 -0.135) 1.635 4.665 ( -0.282 1.735 0.207) 1.770 4.764 ( 0.208 -0.035 0.441) 0.489 4.772 ( 0.830 -0.093 -0.261) 0.875 ======================= Grid point 142 (65/72) ======================= q-point: ( 0.25 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.772 ( 8.928 6.742 1.750) 11.324 0.847 ( 3.695 9.135 -7.017) 12.097 0.893 ( -4.152 6.306 -0.030) 7.550 0.944 ( 2.300 6.901 -0.158) 7.276 1.133 ( 1.180 3.287 5.646) 6.639 1.205 ( 3.074 -0.374 0.960) 3.242 1.422 ( 3.420 6.678 -3.767) 8.395 1.459 ( -1.305 6.253 3.364) 7.220 1.491 ( 0.428 -6.493 -2.964) 7.150 1.599 ( 2.092 -5.240 -0.372) 5.654 1.810 ( -1.450 -1.307 1.236) 2.311 1.825 ( -0.326 -1.935 -1.836) 2.688 1.911 ( 0.204 0.816 0.347) 0.910 2.013 ( 2.316 -1.400 1.927) 3.322 2.173 ( -1.751 -0.871 0.310) 1.980 2.227 ( -2.450 -0.371 1.485) 2.889 2.290 ( -2.325 3.177 0.685) 3.996 2.415 ( -2.478 4.233 4.299) 6.522 2.472 ( -4.205 1.546 0.564) 4.516 2.575 ( -1.990 4.496 -4.711) 6.809 2.668 ( 1.190 -0.856 2.573) 2.961 2.706 ( 0.253 2.323 -3.080) 3.866 2.755 ( -0.552 3.752 -0.470) 3.822 2.823 ( 0.784 -0.795 -3.122) 3.316 2.918 ( 0.662 1.448 -1.150) 1.964 2.940 ( 1.852 2.024 1.883) 3.328 3.005 ( 0.301 0.047 -3.238) 3.253 3.107 ( -1.650 -1.151 -1.248) 2.367 3.128 ( -2.851 -1.147 -0.084) 3.074 3.214 ( 0.672 1.566 1.847) 2.513 3.246 ( -2.103 -3.067 3.869) 5.366 3.304 ( -0.588 3.275 -0.870) 3.439 3.400 ( 1.453 0.778 -1.578) 2.282 3.418 ( 3.306 -2.645 1.065) 4.365 3.470 ( 0.815 2.766 1.228) 3.135 3.567 ( 3.897 1.869 -2.376) 4.932 3.584 ( 1.855 -1.132 0.505) 2.231 3.603 ( 0.946 1.010 0.785) 1.591 3.668 ( -1.200 -1.307 3.321) 3.766 3.758 ( -1.381 -1.308 -1.281) 2.294 4.223 ( -0.138 0.617 -1.974) 2.073 4.237 ( -2.392 0.026 1.439) 2.792 4.398 ( 0.082 -5.558 -0.169) 5.561 4.441 ( -0.279 -6.094 0.013) 6.100 4.657 ( 0.141 1.856 -0.104) 1.865 4.659 ( -0.422 2.070 0.154) 2.118 4.775 ( 0.521 -0.164 0.435) 0.698 4.784 ( 0.711 -0.281 -0.259) 0.807 ======================= Grid point 143 (66/72) ======================= q-point: ( 0.38 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( -2.933 11.592 2.448) 12.205 0.840 ( 0.428 9.934 -3.705) 10.611 0.938 ( 6.982 2.634 -2.225) 7.787 1.041 ( 6.899 0.535 1.645) 7.113 1.153 ( -2.493 4.446 3.200) 6.019 1.247 ( 1.490 -0.487 -1.302) 2.038 1.441 ( 1.505 4.848 -3.290) 6.049 1.451 ( -1.670 5.041 0.920) 5.390 1.503 ( 2.463 -3.743 0.407) 4.499 1.604 ( -1.207 -5.276 -1.392) 5.588 1.797 ( -0.320 -1.225 3.423) 3.650 1.841 ( 2.129 -1.011 -1.049) 2.579 1.932 ( 2.186 -1.170 -0.905) 2.640 2.029 ( -2.310 -4.940 2.023) 5.817 2.149 ( -0.246 1.062 0.082) 1.093 2.206 ( -2.254 1.628 2.314) 3.617 2.302 ( 2.603 3.104 0.059) 4.051 2.384 ( -3.357 3.554 -0.349) 4.901 2.418 ( -3.261 4.404 5.251) 7.590 2.496 ( -2.349 4.480 -4.439) 6.730 2.664 ( -2.411 -0.083 0.473) 2.459 2.670 ( 0.170 1.409 -4.561) 4.777 2.769 ( 0.183 2.455 2.073) 3.218 2.816 ( 0.892 -1.607 -3.362) 3.832 2.920 ( 1.015 1.050 -0.635) 1.592 2.970 ( -0.226 -0.465 0.875) 1.016 2.996 ( 0.060 1.970 0.297) 1.993 3.050 ( -2.962 -0.690 -3.241) 4.444 3.115 ( 2.804 -0.452 -0.124) 2.843 3.240 ( 0.667 2.305 -1.579) 2.872 3.251 ( -1.974 -0.231 4.496) 4.916 3.274 ( -1.776 1.591 1.342) 2.736 3.438 ( 3.770 0.005 -0.666) 3.828 3.474 ( 1.330 -0.985 1.691) 2.366 3.510 ( 2.946 2.048 -0.091) 3.589 3.569 ( -0.670 0.465 -1.283) 1.521 3.582 ( -0.729 0.507 0.520) 1.029 3.643 ( 1.114 1.073 -0.766) 1.726 3.700 ( 0.933 -1.374 1.991) 2.593 3.723 ( -1.208 -2.126 -0.228) 2.455 4.207 ( 0.200 0.512 -2.155) 2.224 4.209 ( -2.083 0.138 1.761) 2.731 4.403 ( 0.473 -5.995 0.054) 6.014 4.430 ( -0.831 -6.226 -0.017) 6.281 4.656 ( -0.167 2.278 0.251) 2.298 4.658 ( 0.140 2.126 -0.264) 2.146 4.786 ( 0.383 -0.295 0.366) 0.606 4.792 ( 0.399 -0.364 -0.272) 0.605 ======================= Grid point 144 (67/72) ======================= q-point: (-0.50 0.29 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( 0.593 11.217 -4.070) 11.947 0.812 ( -0.593 11.217 4.070) 11.947 1.039 ( 4.095 1.808 -4.698) 6.489 1.039 ( -4.095 1.808 4.698) 6.489 1.211 ( -3.996 0.909 -1.966) 4.546 1.211 ( 3.996 0.909 1.966) 4.546 1.438 ( 1.641 4.126 -2.746) 5.221 1.438 ( -1.641 4.126 2.746) 5.221 1.554 ( -0.998 -3.834 -2.238) 4.550 1.554 ( 0.998 -3.834 2.238) 4.550 1.842 ( -0.454 -0.522 -3.464) 3.532 1.842 ( 0.454 -0.522 3.464) 3.532 1.979 ( 1.484 -4.272 -1.744) 4.847 1.979 ( -1.484 -4.272 1.744) 4.847 2.171 ( -1.385 1.371 -1.004) 2.192 2.171 ( 1.385 1.371 1.004) 2.192 2.344 ( 1.281 2.812 -1.831) 3.592 2.344 ( -1.281 2.812 1.831) 3.592 2.431 ( -0.040 5.830 -5.223) 7.827 2.431 ( 0.040 5.830 5.223) 7.827 2.644 ( 0.803 0.871 -2.652) 2.904 2.644 ( -0.803 0.871 2.652) 2.904 2.793 ( -0.152 0.270 -3.016) 3.032 2.793 ( 0.152 0.270 3.016) 3.032 2.952 ( -2.323 -0.292 -0.097) 2.343 2.952 ( 2.323 -0.292 0.097) 2.343 2.997 ( 0.059 0.237 -2.567) 2.579 2.997 ( -0.059 0.237 2.567) 2.579 3.187 ( -0.749 0.508 -4.058) 4.157 3.187 ( 0.749 0.508 4.058) 4.157 3.265 ( 1.006 2.192 -1.537) 2.861 3.265 ( -1.006 2.192 1.537) 2.861 3.489 ( 0.064 -0.310 -1.276) 1.315 3.489 ( -0.064 -0.310 1.276) 1.315 3.539 ( 1.198 0.816 -1.156) 1.855 3.539 ( -1.198 0.816 1.156) 1.855 3.611 ( -2.299 0.215 -1.727) 2.884 3.611 ( 2.299 0.215 1.727) 2.884 3.717 ( -0.079 -1.179 -0.229) 1.204 3.717 ( 0.079 -1.179 0.229) 1.204 4.198 ( 0.962 0.293 -2.171) 2.393 4.198 ( -0.962 0.293 2.171) 2.393 4.415 ( -0.003 -6.215 -0.756) 6.261 4.415 ( 0.003 -6.215 0.756) 6.261 4.657 ( 0.117 2.289 -0.481) 2.342 4.657 ( -0.117 2.289 0.481) 2.342 4.793 ( 0.002 -0.361 -0.336) 0.493 4.793 ( -0.002 -0.361 0.336) 0.493 ======================= Grid point 149 (68/72) ======================= q-point: ( 0.00 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( -3.343 6.524 -1.521) 7.487 0.897 ( 3.343 6.524 1.521) 7.487 1.054 ( 0.768 -0.161 -0.705) 1.055 1.054 ( -0.768 -0.161 0.705) 1.055 1.136 ( 0.926 7.858 -5.344) 9.548 1.136 ( -0.926 7.858 5.344) 9.548 1.323 ( 0.989 -9.049 -2.037) 9.328 1.323 ( -0.989 -9.049 2.037) 9.328 1.631 ( 0.354 7.576 -0.968) 7.646 1.631 ( -0.354 7.576 0.968) 7.646 1.786 ( -0.952 -3.437 -0.456) 3.596 1.786 ( 0.952 -3.437 0.456) 3.596 1.915 ( -0.303 -0.947 -1.088) 1.474 1.915 ( 0.303 -0.947 1.088) 1.474 2.266 ( -0.725 0.719 -1.470) 1.789 2.266 ( 0.725 0.719 1.470) 1.789 2.371 ( -1.593 -1.102 -0.402) 1.978 2.371 ( 1.593 -1.102 0.402) 1.978 2.586 ( 0.117 0.526 -0.575) 0.788 2.586 ( -0.117 0.526 0.575) 0.788 2.803 ( 2.478 2.901 -3.118) 4.927 2.803 ( -2.478 2.901 3.118) 4.927 2.851 ( 0.404 1.206 -4.216) 4.404 2.851 ( -0.404 1.206 4.216) 4.404 2.875 ( 0.144 1.403 -1.007) 1.733 2.875 ( -0.144 1.403 1.007) 1.733 3.079 ( -0.471 -1.945 -3.407) 3.951 3.079 ( 0.471 -1.945 3.407) 3.951 3.209 ( -0.635 1.795 -2.308) 2.992 3.209 ( 0.635 1.795 2.308) 2.992 3.294 ( -2.231 -3.284 -3.318) 5.174 3.294 ( 2.231 -3.284 3.318) 5.174 3.367 ( -2.729 1.653 -1.848) 3.687 3.367 ( 2.729 1.653 1.848) 3.687 3.403 ( -0.360 -0.668 -1.130) 1.361 3.403 ( 0.360 -0.668 1.130) 1.361 3.564 ( -0.682 0.528 -0.437) 0.967 3.564 ( 0.682 0.528 0.437) 0.967 3.764 ( -0.027 0.128 -0.710) 0.722 3.764 ( 0.027 0.128 0.710) 0.722 4.273 ( 0.254 1.219 -1.132) 1.682 4.273 ( -0.254 1.219 1.132) 1.682 4.331 ( -0.429 -3.276 -0.442) 3.333 4.331 ( 0.429 -3.276 0.442) 3.333 4.703 ( -0.178 2.145 -0.287) 2.172 4.703 ( 0.178 2.145 0.287) 2.172 4.745 ( -0.038 -1.607 -0.051) 1.608 4.745 ( 0.038 -1.607 0.051) 1.608 ======================= Grid point 151 (69/72) ======================= q-point: ( 0.12 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( 0.945 9.464 -0.880) 9.551 0.966 ( 3.804 4.053 -2.457) 6.078 1.023 ( -1.955 -1.991 -0.898) 2.931 1.050 ( -0.538 -0.364 -1.082) 1.262 1.146 ( 3.482 8.232 0.137) 8.939 1.188 ( 1.653 7.600 4.373) 8.923 1.334 ( 1.633 -8.840 -0.637) 9.012 1.352 ( 2.490 -7.596 0.584) 8.015 1.610 ( -1.576 6.836 0.510) 7.034 1.624 ( -0.871 6.305 0.192) 6.367 1.774 ( -0.558 -3.015 0.138) 3.069 1.796 ( -0.475 -3.420 -0.116) 3.455 1.925 ( 1.846 0.324 -0.110) 1.877 1.944 ( 1.079 -1.141 0.755) 1.742 2.209 ( -2.767 1.044 -1.059) 3.141 2.237 ( -3.725 -1.728 0.315) 4.118 2.376 ( 0.281 2.212 1.278) 2.570 2.421 ( 1.507 -1.895 1.486) 2.840 2.540 ( -2.538 1.569 0.342) 3.003 2.576 ( -1.185 -1.689 -0.374) 2.097 2.763 ( -2.125 3.868 -0.072) 4.413 2.790 ( -0.685 1.439 -3.866) 4.181 2.819 ( -0.212 1.784 -3.785) 4.189 2.860 ( -1.537 -1.276 0.366) 2.031 2.914 ( 3.035 2.370 2.026) 4.351 2.930 ( 4.493 2.028 0.766) 4.989 3.051 ( -0.520 2.016 -1.914) 2.828 3.106 ( -1.665 -3.385 3.090) 4.876 3.171 ( -1.893 -0.074 1.137) 2.209 3.175 ( -2.980 -0.282 -1.787) 3.486 3.269 ( 1.950 -1.050 -2.483) 3.327 3.280 ( -2.968 -0.419 -1.083) 3.187 3.380 ( 3.263 1.390 1.208) 3.747 3.409 ( 1.891 -1.277 1.521) 2.742 3.454 ( 2.756 1.337 2.779) 4.136 3.474 ( 4.764 -0.622 1.746) 5.112 3.543 ( -0.928 1.141 -0.188) 1.483 3.574 ( 0.020 -1.490 0.462) 1.560 3.731 ( -2.115 1.656 -1.166) 2.928 3.762 ( -0.603 -1.149 -1.261) 1.810 4.262 ( -0.487 1.411 -0.816) 1.701 4.273 ( -0.760 1.447 0.693) 1.775 4.315 ( -0.711 -3.172 -0.643) 3.314 4.336 ( -0.139 -3.950 0.146) 3.955 4.699 ( 0.048 2.292 -0.103) 2.295 4.708 ( 0.081 2.292 0.240) 2.306 4.744 ( 0.145 -1.728 0.210) 1.746 4.753 ( 0.510 -1.707 -0.078) 1.783 ======================= Grid point 152 (70/72) ======================= q-point: ( 0.25 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( 4.386 6.750 1.845) 8.259 0.975 ( 1.612 4.107 -3.866) 5.866 1.011 ( 0.853 1.040 -0.331) 1.385 1.032 ( -0.048 0.893 -1.512) 1.756 1.218 ( 3.122 3.787 0.308) 4.918 1.247 ( 0.798 6.188 3.335) 7.074 1.359 ( 2.386 -5.694 -1.813) 6.435 1.407 ( 2.727 -6.078 0.524) 6.682 1.591 ( -1.029 5.359 0.240) 5.462 1.617 ( -0.358 4.122 0.158) 4.141 1.763 ( -0.740 -2.053 0.781) 2.318 1.786 ( 0.236 -2.638 -0.564) 2.707 1.929 ( -1.068 0.743 0.579) 1.424 1.957 ( -0.920 -2.515 0.718) 2.773 2.172 ( -0.647 0.911 -0.251) 1.146 2.200 ( -0.209 -1.642 -0.158) 1.663 2.369 ( -1.811 3.710 1.795) 4.502 2.432 ( -1.697 -1.946 2.942) 3.914 2.509 ( -2.432 2.214 0.520) 3.330 2.562 ( -1.045 -2.793 -0.707) 3.065 2.727 ( -1.277 3.476 -0.851) 3.800 2.756 ( -0.617 1.089 -3.151) 3.390 2.783 ( 1.020 1.371 -4.216) 4.549 2.823 ( -1.367 -1.485 -1.729) 2.658 2.976 ( 0.766 3.584 2.198) 4.273 2.998 ( 1.325 2.457 0.466) 2.830 3.018 ( -0.331 1.446 -2.722) 3.101 3.071 ( -1.789 -2.656 -0.880) 3.321 3.125 ( -1.236 0.636 0.485) 1.472 3.167 ( -1.330 -3.548 2.591) 4.591 3.255 ( 1.326 2.200 0.041) 2.569 3.303 ( 2.645 -2.397 -0.948) 3.693 3.429 ( -0.549 2.762 0.748) 2.914 3.444 ( 2.315 2.510 1.842) 3.880 3.504 ( 1.257 0.770 -0.459) 1.544 3.549 ( 2.175 -2.360 -0.111) 3.212 3.572 ( 2.941 -0.909 3.180) 4.426 3.591 ( 1.272 -1.701 2.694) 3.431 3.681 ( -1.788 2.451 -1.841) 3.549 3.727 ( -1.595 -1.790 -1.985) 3.113 4.245 ( -0.817 1.597 -0.585) 1.887 4.258 ( -1.326 2.252 0.277) 2.628 4.300 ( -0.445 -3.838 -0.454) 3.890 4.329 ( -0.779 -4.590 0.123) 4.658 4.703 ( 0.415 2.542 -0.064) 2.577 4.710 ( -0.041 2.657 0.191) 2.664 4.752 ( 0.452 -1.930 0.236) 1.996 4.760 ( 0.394 -1.971 -0.109) 2.013 ======================= Grid point 153 (71/72) ======================= q-point: ( 0.38 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( 1.620 4.950 -0.229) 5.214 1.007 ( 1.008 4.960 0.658) 5.104 1.026 ( 2.386 4.257 -1.419) 5.082 1.041 ( 2.789 -0.991 0.409) 2.988 1.246 ( 0.735 1.691 -0.856) 2.033 1.257 ( -0.995 3.274 0.915) 3.542 1.389 ( 2.387 -2.817 -1.453) 3.968 1.436 ( -0.059 -4.702 0.025) 4.703 1.580 ( -0.569 4.238 0.675) 4.328 1.601 ( -0.893 2.838 -0.803) 3.082 1.776 ( 0.698 -0.776 2.698) 2.893 1.801 ( 2.016 -2.650 -1.089) 3.504 1.922 ( -0.291 -0.093 0.239) 0.388 1.937 ( -1.602 -2.554 1.046) 3.191 2.173 ( 0.529 1.103 -0.589) 1.358 2.199 ( -0.665 -1.395 0.265) 1.568 2.368 ( 0.076 3.482 2.307) 4.177 2.429 ( -1.432 -1.505 3.081) 3.716 2.457 ( -2.845 2.465 -0.170) 3.768 2.512 ( -2.025 -2.137 -3.339) 4.451 2.700 ( -1.506 2.640 -0.515) 3.083 2.713 ( -1.064 1.621 -2.275) 2.989 2.790 ( 1.441 -0.007 -1.617) 2.166 2.801 ( 0.261 -0.580 -1.301) 1.448 2.959 ( -0.930 2.167 -0.520) 2.414 2.990 ( -1.297 2.360 -0.370) 2.718 3.000 ( -1.000 -1.359 -0.319) 1.717 3.034 ( -2.110 -1.365 -2.109) 3.281 3.149 ( 3.185 2.841 1.998) 4.713 3.208 ( 2.507 -2.645 2.214) 4.264 3.288 ( 0.699 1.637 0.818) 1.959 3.307 ( -1.035 0.748 -1.260) 1.794 3.448 ( 2.173 0.859 1.061) 2.566 3.482 ( 0.413 1.223 1.389) 1.896 3.516 ( 1.146 0.348 -0.720) 1.398 3.575 ( 0.813 -1.511 1.152) 2.066 3.599 ( -2.016 1.389 -0.183) 2.455 3.635 ( 0.749 -2.406 0.388) 2.550 3.674 ( 1.547 0.421 0.441) 1.663 3.691 ( -0.140 -1.106 -0.836) 1.393 4.227 ( -0.828 1.920 0.041) 2.091 4.236 ( -0.960 2.410 -0.431) 2.630 4.294 ( 0.067 -4.361 -0.179) 4.365 4.314 ( -1.029 -4.859 0.209) 4.971 4.709 ( 0.290 2.768 -0.145) 2.787 4.711 ( 0.037 2.862 0.159) 2.866 4.761 ( 0.333 -2.063 0.192) 2.099 4.765 ( 0.268 -2.147 -0.101) 2.166 ======================= Grid point 154 (72/72) ======================= q-point: (-0.50 0.43 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 6.61e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( 0.314 6.406 -1.813) 6.665 1.002 ( -0.314 6.406 1.813) 6.665 1.064 ( 2.736 -0.211 -3.185) 4.204 1.064 ( -2.736 -0.211 3.185) 4.204 1.250 ( 0.049 2.367 -0.963) 2.555 1.250 ( -0.049 2.367 0.963) 2.555 1.416 ( 1.119 -3.310 -0.865) 3.600 1.416 ( -1.119 -3.310 0.865) 3.600 1.583 ( -0.151 3.341 -1.002) 3.492 1.583 ( 0.151 3.341 1.002) 3.492 1.814 ( 0.183 -2.081 -2.638) 3.365 1.814 ( -0.183 -2.081 2.638) 3.365 1.919 ( 0.817 -1.063 -0.763) 1.543 1.919 ( -0.817 -1.063 0.763) 1.543 2.181 ( -0.299 -0.053 -0.029) 0.305 2.181 ( 0.299 -0.053 0.029) 0.305 2.401 ( -0.150 2.842 -3.074) 4.189 2.401 ( 0.150 2.842 3.074) 4.189 2.459 ( 0.295 -1.789 -4.707) 5.044 2.459 ( -0.295 -1.789 4.707) 5.044 2.686 ( 0.584 2.135 -1.710) 2.797 2.686 ( -0.584 2.135 1.710) 2.797 2.798 ( 0.484 -0.027 -1.304) 1.392 2.798 ( -0.484 -0.027 1.304) 1.392 2.963 ( -0.417 1.338 -0.843) 1.635 2.963 ( 0.417 1.338 0.843) 1.635 2.994 ( -0.362 -1.119 -0.979) 1.531 2.994 ( 0.362 -1.119 0.979) 1.531 3.221 ( -1.211 2.542 -2.474) 3.748 3.221 ( 1.211 2.542 2.474) 3.748 3.289 ( 0.162 -0.356 -2.153) 2.189 3.289 ( -0.162 -0.356 2.153) 2.189 3.486 ( -0.194 0.286 -0.159) 0.381 3.486 ( 0.194 0.286 0.159) 0.381 3.545 ( -2.188 0.214 -1.111) 2.463 3.545 ( 2.188 0.214 1.111) 2.463 3.611 ( -0.894 -0.727 -2.312) 2.583 3.611 ( 0.894 -0.727 2.312) 2.583 3.696 ( -0.004 -0.523 -0.606) 0.800 3.696 ( 0.004 -0.523 0.606) 0.800 4.222 ( 0.509 2.187 -1.430) 2.662 4.222 ( -0.509 2.187 1.430) 2.662 4.299 ( -0.137 -4.713 -0.127) 4.716 4.299 ( 0.137 -4.713 0.127) 4.716 4.712 ( 0.112 2.869 -0.267) 2.883 4.712 ( -0.112 2.869 0.267) 2.883 4.766 ( -0.038 -2.137 -0.158) 2.143 4.766 ( 0.038 -2.137 0.158) 2.143 =================== 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 3/10752 10.0 16.791 17.266 11.323 0.000 2.264 0.000 3/10752 20.0 5.831 8.635 5.205 0.000 0.086 0.000 3/10752 30.0 3.152 5.036 2.955 0.000 -0.050 0.000 3/10752 40.0 2.072 3.423 1.985 0.000 -0.053 0.000 3/10752 50.0 1.532 2.582 1.486 0.000 -0.046 0.000 3/10752 60.0 1.217 2.078 1.190 0.000 -0.039 0.000 3/10752 70.0 1.012 1.743 0.994 0.000 -0.034 0.000 3/10752 80.0 0.868 1.505 0.855 0.000 -0.030 0.000 3/10752 90.0 0.760 1.326 0.751 0.000 -0.027 0.000 3/10752 100.0 0.677 1.186 0.670 0.000 -0.024 0.000 3/10752 110.0 0.611 1.074 0.605 0.000 -0.022 0.000 3/10752 120.0 0.557 0.981 0.552 0.000 -0.020 0.000 3/10752 130.0 0.512 0.904 0.508 0.000 -0.019 0.000 3/10752 140.0 0.473 0.838 0.470 0.000 -0.017 0.000 3/10752 150.0 0.441 0.781 0.438 0.000 -0.016 0.000 3/10752 160.0 0.412 0.731 0.410 0.000 -0.015 0.000 3/10752 170.0 0.387 0.687 0.385 0.000 -0.014 0.000 3/10752 180.0 0.365 0.649 0.363 0.000 -0.014 0.000 3/10752 190.0 0.345 0.614 0.344 0.000 -0.013 0.000 3/10752 200.0 0.328 0.583 0.326 0.000 -0.012 0.000 3/10752 210.0 0.312 0.555 0.310 0.000 -0.012 0.000 3/10752 220.0 0.297 0.530 0.296 0.000 -0.011 0.000 3/10752 230.0 0.284 0.507 0.283 0.000 -0.011 0.000 3/10752 240.0 0.272 0.486 0.271 0.000 -0.010 0.000 3/10752 250.0 0.261 0.466 0.260 0.000 -0.010 0.000 3/10752 260.0 0.251 0.448 0.250 0.000 -0.009 0.000 3/10752 270.0 0.242 0.431 0.241 0.000 -0.009 0.000 3/10752 280.0 0.233 0.416 0.232 0.000 -0.009 0.000 3/10752 290.0 0.225 0.402 0.224 0.000 -0.008 0.000 3/10752 300.0 0.217 0.388 0.216 0.000 -0.008 0.000 3/10752 310.0 0.210 0.376 0.209 0.000 -0.008 0.000 3/10752 320.0 0.204 0.364 0.203 0.000 -0.008 0.000 3/10752 330.0 0.197 0.353 0.197 0.000 -0.007 0.000 3/10752 340.0 0.191 0.342 0.191 0.000 -0.007 0.000 3/10752 350.0 0.186 0.333 0.185 0.000 -0.007 0.000 3/10752 360.0 0.181 0.323 0.180 0.000 -0.007 0.000 3/10752 370.0 0.176 0.315 0.175 0.000 -0.007 0.000 3/10752 380.0 0.171 0.306 0.171 0.000 -0.006 0.000 3/10752 390.0 0.167 0.298 0.166 0.000 -0.006 0.000 3/10752 400.0 0.163 0.291 0.162 0.000 -0.006 0.000 3/10752 410.0 0.159 0.284 0.158 0.000 -0.006 0.000 3/10752 420.0 0.155 0.277 0.154 0.000 -0.006 0.000 3/10752 430.0 0.151 0.271 0.151 0.000 -0.006 0.000 3/10752 440.0 0.148 0.265 0.147 0.000 -0.006 0.000 3/10752 450.0 0.144 0.259 0.144 0.000 -0.005 0.000 3/10752 460.0 0.141 0.253 0.141 0.000 -0.005 0.000 3/10752 470.0 0.138 0.248 0.138 0.000 -0.005 0.000 3/10752 480.0 0.135 0.242 0.135 0.000 -0.005 0.000 3/10752 490.0 0.133 0.238 0.132 0.000 -0.005 0.000 3/10752 500.0 0.130 0.233 0.130 0.000 -0.005 0.000 3/10752 510.0 0.127 0.228 0.127 0.000 -0.005 0.000 3/10752 520.0 0.125 0.224 0.125 0.000 -0.005 0.000 3/10752 530.0 0.123 0.220 0.122 0.000 -0.005 0.000 3/10752 540.0 0.120 0.216 0.120 0.000 -0.005 0.000 3/10752 550.0 0.118 0.212 0.118 0.000 -0.004 0.000 3/10752 560.0 0.116 0.208 0.116 0.000 -0.004 0.000 3/10752 570.0 0.114 0.204 0.114 0.000 -0.004 0.000 3/10752 580.0 0.112 0.201 0.112 0.000 -0.004 0.000 3/10752 590.0 0.110 0.197 0.110 0.000 -0.004 0.000 3/10752 600.0 0.108 0.194 0.108 0.000 -0.004 0.000 3/10752 610.0 0.106 0.191 0.106 0.000 -0.004 0.000 3/10752 620.0 0.105 0.188 0.104 0.000 -0.004 0.000 3/10752 630.0 0.103 0.185 0.103 0.000 -0.004 0.000 3/10752 640.0 0.101 0.182 0.101 0.000 -0.004 0.000 3/10752 650.0 0.100 0.179 0.100 0.000 -0.004 0.000 3/10752 660.0 0.098 0.176 0.098 0.000 -0.004 0.000 3/10752 670.0 0.097 0.174 0.097 0.000 -0.004 0.000 3/10752 680.0 0.095 0.171 0.095 0.000 -0.004 0.000 3/10752 690.0 0.094 0.169 0.094 0.000 -0.004 0.000 3/10752 700.0 0.093 0.166 0.093 0.000 -0.003 0.000 3/10752 710.0 0.091 0.164 0.091 0.000 -0.003 0.000 3/10752 720.0 0.090 0.162 0.090 0.000 -0.003 0.000 3/10752 730.0 0.089 0.159 0.089 0.000 -0.003 0.000 3/10752 740.0 0.088 0.157 0.088 0.000 -0.003 0.000 3/10752 750.0 0.087 0.155 0.086 0.000 -0.003 0.000 3/10752 760.0 0.085 0.153 0.085 0.000 -0.003 0.000 3/10752 770.0 0.084 0.151 0.084 0.000 -0.003 0.000 3/10752 780.0 0.083 0.149 0.083 0.000 -0.003 0.000 3/10752 790.0 0.082 0.147 0.082 0.000 -0.003 0.000 3/10752 800.0 0.081 0.145 0.081 0.000 -0.003 0.000 3/10752 810.0 0.080 0.144 0.080 0.000 -0.003 0.000 3/10752 820.0 0.079 0.142 0.079 0.000 -0.003 0.000 3/10752 830.0 0.078 0.140 0.078 0.000 -0.003 0.000 3/10752 840.0 0.077 0.139 0.077 0.000 -0.003 0.000 3/10752 850.0 0.076 0.137 0.076 0.000 -0.003 0.000 3/10752 860.0 0.075 0.135 0.075 0.000 -0.003 0.000 3/10752 870.0 0.075 0.134 0.074 0.000 -0.003 0.000 3/10752 880.0 0.074 0.132 0.074 0.000 -0.003 0.000 3/10752 890.0 0.073 0.131 0.073 0.000 -0.003 0.000 3/10752 900.0 0.072 0.129 0.072 0.000 -0.003 0.000 3/10752 910.0 0.071 0.128 0.071 0.000 -0.003 0.000 3/10752 920.0 0.071 0.127 0.070 0.000 -0.003 0.000 3/10752 930.0 0.070 0.125 0.070 0.000 -0.003 0.000 3/10752 940.0 0.069 0.124 0.069 0.000 -0.003 0.000 3/10752 950.0 0.068 0.123 0.068 0.000 -0.003 0.000 3/10752 960.0 0.068 0.121 0.067 0.000 -0.003 0.000 3/10752 970.0 0.067 0.120 0.067 0.000 -0.003 0.000 3/10752 980.0 0.066 0.119 0.066 0.000 -0.002 0.000 3/10752 990.0 0.066 0.118 0.065 0.000 -0.002 0.000 3/10752 1000.0 0.065 0.116 0.065 0.000 -0.002 0.000 3/10752 Thermal conductivity related properties were written into "kappa-m874.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 18:54:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|