----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 20:11:04]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbam (55) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.848829549999998 0.000000000000000 0.000000000000000 b 0.000000000000000 15.027169899999999 0.000000000000000 c 0.000000000000000 0.000000000000000 3.554344110000000 Atomic positions (fractional): *1 Se 0.93930794637190 0.37715293088202 0.50000000000000 78.960 2 Se 0.06069205362811 0.62284706911799 0.50000000000000 78.960 3 Se 0.43930794637190 0.12284706911798 0.50000000000000 78.960 4 Se 0.56069205362810 0.87715293088201 0.50000000000000 78.960 *5 Se 0.73569666979421 0.20769486073984 0.50000000000000 78.960 6 Se 0.26430333020579 0.79230513926016 0.50000000000000 78.960 7 Se 0.23569666979421 0.29230513926016 0.50000000000000 78.960 8 Se 0.76430333020579 0.70769486073984 0.50000000000000 78.960 *9 Se 0.53224025006169 0.34003107152644 0.00000000000000 78.960 10 Se 0.46775974993830 0.65996892847356 0.00000000000000 78.960 *11 Se 0.77461147283151 0.00356558049174 0.00000000000000 78.960 12 Se 0.22538852716849 0.99643441950826 0.00000000000000 78.960 13 Se 0.27461147283151 0.49643441950826 0.00000000000000 78.960 14 Se 0.72538852716849 0.50356558049174 0.00000000000000 78.960 15 Se 0.96775974993831 0.84003107152644 0.00000000000000 78.960 16 Se 0.03224025006170 0.15996892847356 0.00000000000000 78.960 *17 Ta 0.70201224289918 0.37726963505626 0.50000000000000 180.948 18 Ta 0.29798775710082 0.62273036494374 0.50000000000000 180.948 19 Ta 0.20201224289918 0.12273036494374 0.50000000000000 180.948 20 Ta 0.79798775710082 0.87726963505626 0.50000000000000 180.948 *21 Pt 0.86014271964045 0.27828038913177 0.00000000000000 195.084 22 Pt 0.13985728035955 0.72171961086823 0.00000000000000 195.084 23 Pt 0.36014271964046 0.22171961086823 0.00000000000000 195.084 24 Pt 0.63985728035955 0.77828038913177 0.00000000000000 195.084 *25 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 26 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.848829549999998 0.000000000000000 0.000000000000000 b 0.000000000000000 15.027169899999999 0.000000000000000 c 0.000000000000000 0.000000000000000 3.554344110000000 Atomic positions (fractional): *1 Se 0.93930794637190 0.37715293088202 0.50000000000000 78.960 > 1 2 Se 0.06069205362811 0.62284706911799 0.50000000000000 78.960 > 2 3 Se 0.43930794637190 0.12284706911798 0.50000000000000 78.960 > 3 4 Se 0.56069205362810 0.87715293088201 0.50000000000000 78.960 > 4 *5 Se 0.73569666979421 0.20769486073984 0.50000000000000 78.960 > 5 6 Se 0.26430333020579 0.79230513926016 0.50000000000000 78.960 > 6 7 Se 0.23569666979421 0.29230513926016 0.50000000000000 78.960 > 7 8 Se 0.76430333020579 0.70769486073984 0.50000000000000 78.960 > 8 *9 Se 0.53224025006169 0.34003107152644 0.00000000000000 78.960 > 9 10 Se 0.46775974993830 0.65996892847356 0.00000000000000 78.960 > 10 *11 Se 0.77461147283151 0.00356558049174 0.00000000000000 78.960 > 11 12 Se 0.22538852716849 0.99643441950826 0.00000000000000 78.960 > 12 13 Se 0.27461147283151 0.49643441950826 0.00000000000000 78.960 > 13 14 Se 0.72538852716849 0.50356558049174 0.00000000000000 78.960 > 14 15 Se 0.96775974993831 0.84003107152644 0.00000000000000 78.960 > 15 16 Se 0.03224025006170 0.15996892847356 0.00000000000000 78.960 > 16 *17 Ta 0.70201224289918 0.37726963505626 0.50000000000000 180.948 > 17 18 Ta 0.29798775710082 0.62273036494374 0.50000000000000 180.948 > 18 19 Ta 0.20201224289918 0.12273036494374 0.50000000000000 180.948 > 19 20 Ta 0.79798775710082 0.87726963505626 0.50000000000000 180.948 > 20 *21 Pt 0.86014271964045 0.27828038913177 0.00000000000000 195.084 > 21 22 Pt 0.13985728035955 0.72171961086823 0.00000000000000 195.084 > 22 23 Pt 0.36014271964046 0.22171961086823 0.00000000000000 195.084 > 23 24 Pt 0.63985728035955 0.77828038913177 0.00000000000000 195.084 > 24 *25 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 25 26 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 26 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.848829549999998 0.000000000000000 0.000000000000000 b 0.000000000000000 15.027169899999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.217376440000001 Atomic positions (fractional): *1 Se 0.93930794637190 0.37715293088202 0.12500000000000 78.960 > 1 2 Se 0.93930794637190 0.37715293088202 0.37500000000000 78.960 > 1 3 Se 0.93930794637190 0.37715293088202 0.62500000000000 78.960 > 1 4 Se 0.93930794637190 0.37715293088202 0.87500000000000 78.960 > 1 5 Se 0.06069205362811 0.62284706911799 0.12500000000000 78.960 > 2 6 Se 0.06069205362811 0.62284706911799 0.37500000000000 78.960 > 2 7 Se 0.06069205362811 0.62284706911799 0.62500000000000 78.960 > 2 8 Se 0.06069205362811 0.62284706911799 0.87500000000000 78.960 > 2 9 Se 0.43930794637190 0.12284706911798 0.12500000000000 78.960 > 3 10 Se 0.43930794637190 0.12284706911798 0.37500000000000 78.960 > 3 11 Se 0.43930794637190 0.12284706911798 0.62500000000000 78.960 > 3 12 Se 0.43930794637190 0.12284706911798 0.87500000000000 78.960 > 3 13 Se 0.56069205362810 0.87715293088201 0.12500000000000 78.960 > 4 14 Se 0.56069205362810 0.87715293088201 0.37500000000000 78.960 > 4 15 Se 0.56069205362810 0.87715293088201 0.62500000000000 78.960 > 4 16 Se 0.56069205362810 0.87715293088201 0.87500000000000 78.960 > 4 *17 Se 0.73569666979421 0.20769486073984 0.12500000000000 78.960 > 5 18 Se 0.73569666979421 0.20769486073984 0.37500000000000 78.960 > 5 19 Se 0.73569666979421 0.20769486073984 0.62500000000000 78.960 > 5 20 Se 0.73569666979421 0.20769486073984 0.87500000000000 78.960 > 5 21 Se 0.26430333020579 0.79230513926016 0.12500000000000 78.960 > 6 22 Se 0.26430333020579 0.79230513926016 0.37500000000000 78.960 > 6 23 Se 0.26430333020579 0.79230513926016 0.62500000000000 78.960 > 6 24 Se 0.26430333020579 0.79230513926016 0.87500000000000 78.960 > 6 25 Se 0.23569666979421 0.29230513926016 0.12500000000000 78.960 > 7 26 Se 0.23569666979421 0.29230513926016 0.37500000000000 78.960 > 7 27 Se 0.23569666979421 0.29230513926016 0.62500000000000 78.960 > 7 28 Se 0.23569666979421 0.29230513926016 0.87500000000000 78.960 > 7 29 Se 0.76430333020579 0.70769486073984 0.12500000000000 78.960 > 8 30 Se 0.76430333020579 0.70769486073984 0.37500000000000 78.960 > 8 31 Se 0.76430333020579 0.70769486073984 0.62500000000000 78.960 > 8 32 Se 0.76430333020579 0.70769486073984 0.87500000000000 78.960 > 8 *33 Se 0.53224025006169 0.34003107152644 0.00000000000000 78.960 > 9 34 Se 0.53224025006169 0.34003107152644 0.25000000000000 78.960 > 9 35 Se 0.53224025006169 0.34003107152644 0.50000000000000 78.960 > 9 36 Se 0.53224025006169 0.34003107152644 0.75000000000000 78.960 > 9 37 Se 0.46775974993830 0.65996892847356 0.00000000000000 78.960 > 10 38 Se 0.46775974993830 0.65996892847356 0.25000000000000 78.960 > 10 39 Se 0.46775974993830 0.65996892847356 0.50000000000000 78.960 > 10 40 Se 0.46775974993830 0.65996892847356 0.75000000000000 78.960 > 10 *41 Se 0.77461147283151 0.00356558049174 0.00000000000000 78.960 > 11 42 Se 0.77461147283151 0.00356558049174 0.25000000000000 78.960 > 11 43 Se 0.77461147283151 0.00356558049174 0.50000000000000 78.960 > 11 44 Se 0.77461147283151 0.00356558049174 0.75000000000000 78.960 > 11 45 Se 0.22538852716849 0.99643441950826 0.00000000000000 78.960 > 12 46 Se 0.22538852716849 0.99643441950826 0.25000000000000 78.960 > 12 47 Se 0.22538852716849 0.99643441950826 0.50000000000000 78.960 > 12 48 Se 0.22538852716849 0.99643441950826 0.75000000000000 78.960 > 12 49 Se 0.27461147283151 0.49643441950826 0.00000000000000 78.960 > 13 50 Se 0.27461147283151 0.49643441950826 0.25000000000000 78.960 > 13 51 Se 0.27461147283151 0.49643441950826 0.50000000000000 78.960 > 13 52 Se 0.27461147283151 0.49643441950826 0.75000000000000 78.960 > 13 53 Se 0.72538852716849 0.50356558049174 0.00000000000000 78.960 > 14 54 Se 0.72538852716849 0.50356558049174 0.25000000000000 78.960 > 14 55 Se 0.72538852716849 0.50356558049174 0.50000000000000 78.960 > 14 56 Se 0.72538852716849 0.50356558049174 0.75000000000000 78.960 > 14 57 Se 0.96775974993831 0.84003107152644 0.00000000000000 78.960 > 15 58 Se 0.96775974993831 0.84003107152644 0.25000000000000 78.960 > 15 59 Se 0.96775974993831 0.84003107152644 0.50000000000000 78.960 > 15 60 Se 0.96775974993831 0.84003107152644 0.75000000000000 78.960 > 15 61 Se 0.03224025006170 0.15996892847356 0.00000000000000 78.960 > 16 62 Se 0.03224025006170 0.15996892847356 0.25000000000000 78.960 > 16 63 Se 0.03224025006170 0.15996892847356 0.50000000000000 78.960 > 16 64 Se 0.03224025006170 0.15996892847356 0.75000000000000 78.960 > 16 *65 Ta 0.70201224289918 0.37726963505626 0.12500000000000 180.948 > 17 66 Ta 0.70201224289918 0.37726963505626 0.37500000000000 180.948 > 17 67 Ta 0.70201224289918 0.37726963505626 0.62500000000000 180.948 > 17 68 Ta 0.70201224289918 0.37726963505626 0.87500000000000 180.948 > 17 69 Ta 0.29798775710082 0.62273036494374 0.12500000000000 180.948 > 18 70 Ta 0.29798775710082 0.62273036494374 0.37500000000000 180.948 > 18 71 Ta 0.29798775710082 0.62273036494374 0.62500000000000 180.948 > 18 72 Ta 0.29798775710082 0.62273036494374 0.87500000000000 180.948 > 18 73 Ta 0.20201224289918 0.12273036494374 0.12500000000000 180.948 > 19 74 Ta 0.20201224289918 0.12273036494374 0.37500000000000 180.948 > 19 75 Ta 0.20201224289918 0.12273036494374 0.62500000000000 180.948 > 19 76 Ta 0.20201224289918 0.12273036494374 0.87500000000000 180.948 > 19 77 Ta 0.79798775710082 0.87726963505626 0.12500000000000 180.948 > 20 78 Ta 0.79798775710082 0.87726963505626 0.37500000000000 180.948 > 20 79 Ta 0.79798775710082 0.87726963505626 0.62500000000000 180.948 > 20 80 Ta 0.79798775710082 0.87726963505626 0.87500000000000 180.948 > 20 *81 Pt 0.86014271964045 0.27828038913177 0.00000000000000 195.084 > 21 82 Pt 0.86014271964045 0.27828038913177 0.25000000000000 195.084 > 21 83 Pt 0.86014271964045 0.27828038913177 0.50000000000000 195.084 > 21 84 Pt 0.86014271964045 0.27828038913177 0.75000000000000 195.084 > 21 85 Pt 0.13985728035955 0.72171961086823 0.00000000000000 195.084 > 22 86 Pt 0.13985728035955 0.72171961086823 0.25000000000000 195.084 > 22 87 Pt 0.13985728035955 0.72171961086823 0.50000000000000 195.084 > 22 88 Pt 0.13985728035955 0.72171961086823 0.75000000000000 195.084 > 22 89 Pt 0.36014271964046 0.22171961086823 0.00000000000000 195.084 > 23 90 Pt 0.36014271964046 0.22171961086823 0.25000000000000 195.084 > 23 91 Pt 0.36014271964046 0.22171961086823 0.50000000000000 195.084 > 23 92 Pt 0.36014271964046 0.22171961086823 0.75000000000000 195.084 > 23 93 Pt 0.63985728035955 0.77828038913177 0.00000000000000 195.084 > 24 94 Pt 0.63985728035955 0.77828038913177 0.25000000000000 195.084 > 24 95 Pt 0.63985728035955 0.77828038913177 0.50000000000000 195.084 > 24 96 Pt 0.63985728035955 0.77828038913177 0.75000000000000 195.084 > 24 *97 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 25 98 Pt 0.50000000000000 0.50000000000000 0.25000000000000 195.084 > 25 99 Pt 0.50000000000000 0.50000000000000 0.50000000000000 195.084 > 25 100 Pt 0.50000000000000 0.50000000000000 0.75000000000000 195.084 > 25 101 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 26 102 Pt 0.00000000000000 0.00000000000000 0.25000000000000 195.084 > 26 103 Pt 0.00000000000000 0.00000000000000 0.50000000000000 195.084 > 26 104 Pt 0.00000000000000 0.00000000000000 0.75000000000000 195.084 > 26 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 15.0785809 0.0000000 0.0000000 0.0000000 15.0200662 0.0000000 0.0000000 0.0000000 18.4904847 -------------------------- Born effective charges -------------------------- 1 Se -0.7321574 -0.2175000 0.0000000 0.2154577 -0.0997902 0.0000000 0.0000000 0.0000000 -0.9313397 2 Se -0.7321574 -0.2175000 0.0000000 0.2154577 -0.0997902 0.0000000 0.0000000 0.0000000 -0.9313397 3 Se -0.7321574 0.2175000 0.0000000 -0.2154577 -0.0997902 0.0000000 0.0000000 0.0000000 -0.9313397 4 Se -0.7321574 0.2175000 0.0000000 -0.2154577 -0.0997902 0.0000000 0.0000000 0.0000000 -0.9313397 5 Se 0.5716621 0.2577713 0.0000000 0.3011167 -0.1676728 0.0000000 0.0000000 0.0000000 -0.9012636 6 Se 0.5716621 0.2577713 0.0000000 0.3011167 -0.1676728 0.0000000 0.0000000 0.0000000 -0.9012636 7 Se 0.5716621 -0.2577713 0.0000000 -0.3011167 -0.1676728 0.0000000 0.0000000 0.0000000 -0.9012636 8 Se 0.5716621 -0.2577713 0.0000000 -0.3011167 -0.1676728 0.0000000 0.0000000 0.0000000 -0.9012636 9 Se 0.0689320 -0.1868370 0.0000000 -0.3729422 -0.2532160 0.0000000 0.0000000 0.0000000 -0.5660417 10 Se 0.0689320 -0.1868370 0.0000000 -0.3729422 -0.2532160 0.0000000 0.0000000 0.0000000 -0.5660417 11 Se -0.2725369 -0.1722557 0.0000000 -0.6219602 -0.7766557 0.0000000 0.0000000 0.0000000 -1.2464723 12 Se -0.2725369 -0.1722557 0.0000000 -0.6219602 -0.7766557 0.0000000 0.0000000 0.0000000 -1.2464723 13 Se -0.2725369 0.1722557 0.0000000 0.6219602 -0.7766557 0.0000000 0.0000000 0.0000000 -1.2464723 14 Se -0.2725369 0.1722557 0.0000000 0.6219602 -0.7766557 0.0000000 0.0000000 0.0000000 -1.2464723 15 Se 0.0689320 0.1868370 0.0000000 0.3729422 -0.2532160 0.0000000 0.0000000 0.0000000 -0.5660417 16 Se 0.0689320 0.1868370 0.0000000 0.3729422 -0.2532160 0.0000000 0.0000000 0.0000000 -0.5660417 17 Ta 2.3414649 -1.4290170 0.0000000 -1.4992110 2.4697626 0.0000000 0.0000000 0.0000000 4.8594886 18 Ta 2.3414649 -1.4290170 0.0000000 -1.4992110 2.4697626 0.0000000 0.0000000 0.0000000 4.8594886 19 Ta 2.3414649 1.4290170 0.0000000 1.4992110 2.4697626 0.0000000 0.0000000 0.0000000 4.8594886 20 Ta 2.3414649 1.4290170 0.0000000 1.4992110 2.4697626 0.0000000 0.0000000 0.0000000 4.8594886 21 Pt -0.8385034 -0.1748748 0.0000000 0.1325120 -0.6970688 0.0000000 0.0000000 0.0000000 -0.0044867 22 Pt -0.8385034 -0.1748748 0.0000000 0.1325120 -0.6970688 0.0000000 0.0000000 0.0000000 -0.0044867 23 Pt -0.8385034 0.1748748 0.0000000 -0.1325120 -0.6970688 0.0000000 0.0000000 0.0000000 -0.0044867 24 Pt -0.8385034 0.1748748 0.0000000 -0.1325120 -0.6970688 0.0000000 0.0000000 0.0000000 -0.0044867 25 Pt -2.2777228 0.0881491 0.0000000 -0.4602654 -0.9507184 0.0000000 0.0000000 0.0000000 -2.4197693 26 Pt -2.2777228 -0.0881491 0.0000000 0.4602654 -0.9507184 0.0000000 0.0000000 0.0000000 -2.4197693 ---------------------------------------------------------------------------- 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: 312/312 Permutation basis: 12480/12480 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1686 Number of blocks in projector: 1686 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: 426 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 252 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 252 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 252 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 252 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 252 Use standard eigh solver. Tree of FC basis block matrices: - (1686, 1651), data: False |-- (252, 252), data: True |-- (252, 252), data: True |-- (252, 245), data: True |-- (252, 245), data: True |-- (252, 245), data: True |-- (426, 412), data: True ----- Solver_atoms: 1 -- 104 / 104 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 400 - Time: 0.310 Solver_block: 200 / 400 - Time: 0.288 Solver_block: 300 / 400 - Time: 0.285 Solver_block: 400 / 400 - Time: 0.286 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.202 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 312/312 Permutation basis: 12480/12480 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1686 Number of blocks in projector: 1686 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: 426 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 252 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 252 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 252 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 252 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 252 Use standard eigh solver. Tree of FC basis block matrices: - (1686, 1651), data: False |-- (252, 252), data: True |-- (252, 252), data: True |-- (252, 245), data: True |-- (252, 245), data: True |-- (252, 245), data: True |-- (426, 412), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 20:11:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:11:18]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbam (55) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.848829549999998 0.000000000000000 0.000000000000000 b 0.000000000000000 15.027169899999999 0.000000000000000 c 0.000000000000000 0.000000000000000 3.554344110000000 Atomic positions (fractional): 1 Se 0.93930794637190 0.37715293088202 0.50000000000000 78.960 2 Se 0.06069205362811 0.62284706911799 0.50000000000000 78.960 3 Se 0.43930794637190 0.12284706911798 0.50000000000000 78.960 4 Se 0.56069205362810 0.87715293088201 0.50000000000000 78.960 5 Se 0.73569666979421 0.20769486073984 0.50000000000000 78.960 6 Se 0.26430333020579 0.79230513926016 0.50000000000000 78.960 7 Se 0.23569666979421 0.29230513926016 0.50000000000000 78.960 8 Se 0.76430333020579 0.70769486073984 0.50000000000000 78.960 9 Se 0.53224025006169 0.34003107152644 0.00000000000000 78.960 10 Se 0.46775974993830 0.65996892847356 0.00000000000000 78.960 11 Se 0.77461147283151 0.00356558049174 0.00000000000000 78.960 12 Se 0.22538852716849 0.99643441950826 0.00000000000000 78.960 13 Se 0.27461147283151 0.49643441950826 0.00000000000000 78.960 14 Se 0.72538852716849 0.50356558049174 0.00000000000000 78.960 15 Se 0.96775974993831 0.84003107152644 0.00000000000000 78.960 16 Se 0.03224025006170 0.15996892847356 0.00000000000000 78.960 17 Ta 0.70201224289918 0.37726963505626 0.50000000000000 180.948 18 Ta 0.29798775710082 0.62273036494374 0.50000000000000 180.948 19 Ta 0.20201224289918 0.12273036494374 0.50000000000000 180.948 20 Ta 0.79798775710082 0.87726963505626 0.50000000000000 180.948 21 Pt 0.86014271964045 0.27828038913177 0.00000000000000 195.084 22 Pt 0.13985728035955 0.72171961086823 0.00000000000000 195.084 23 Pt 0.36014271964046 0.22171961086823 0.00000000000000 195.084 24 Pt 0.63985728035955 0.77828038913177 0.00000000000000 195.084 25 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 26 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.848829549999998 0.000000000000000 0.000000000000000 b 0.000000000000000 15.027169899999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.217376440000001 Atomic positions (fractional): 1 Se 0.93930794637190 0.37715293088202 0.12500000000000 78.960 > 1 2 Se 0.93930794637190 0.37715293088202 0.37500000000000 78.960 > 1 3 Se 0.93930794637190 0.37715293088202 0.62500000000000 78.960 > 1 4 Se 0.93930794637190 0.37715293088202 0.87500000000000 78.960 > 1 5 Se 0.06069205362811 0.62284706911799 0.12500000000000 78.960 > 5 6 Se 0.06069205362811 0.62284706911799 0.37500000000000 78.960 > 5 7 Se 0.06069205362811 0.62284706911799 0.62500000000000 78.960 > 5 8 Se 0.06069205362811 0.62284706911799 0.87500000000000 78.960 > 5 9 Se 0.43930794637190 0.12284706911798 0.12500000000000 78.960 > 9 10 Se 0.43930794637190 0.12284706911798 0.37500000000000 78.960 > 9 11 Se 0.43930794637190 0.12284706911798 0.62500000000000 78.960 > 9 12 Se 0.43930794637190 0.12284706911798 0.87500000000000 78.960 > 9 13 Se 0.56069205362810 0.87715293088201 0.12500000000000 78.960 > 13 14 Se 0.56069205362810 0.87715293088201 0.37500000000000 78.960 > 13 15 Se 0.56069205362810 0.87715293088201 0.62500000000000 78.960 > 13 16 Se 0.56069205362810 0.87715293088201 0.87500000000000 78.960 > 13 17 Se 0.73569666979421 0.20769486073984 0.12500000000000 78.960 > 17 18 Se 0.73569666979421 0.20769486073984 0.37500000000000 78.960 > 17 19 Se 0.73569666979421 0.20769486073984 0.62500000000000 78.960 > 17 20 Se 0.73569666979421 0.20769486073984 0.87500000000000 78.960 > 17 21 Se 0.26430333020579 0.79230513926016 0.12500000000000 78.960 > 21 22 Se 0.26430333020579 0.79230513926016 0.37500000000000 78.960 > 21 23 Se 0.26430333020579 0.79230513926016 0.62500000000000 78.960 > 21 24 Se 0.26430333020579 0.79230513926016 0.87500000000000 78.960 > 21 25 Se 0.23569666979421 0.29230513926016 0.12500000000000 78.960 > 25 26 Se 0.23569666979421 0.29230513926016 0.37500000000000 78.960 > 25 27 Se 0.23569666979421 0.29230513926016 0.62500000000000 78.960 > 25 28 Se 0.23569666979421 0.29230513926016 0.87500000000000 78.960 > 25 29 Se 0.76430333020579 0.70769486073984 0.12500000000000 78.960 > 29 30 Se 0.76430333020579 0.70769486073984 0.37500000000000 78.960 > 29 31 Se 0.76430333020579 0.70769486073984 0.62500000000000 78.960 > 29 32 Se 0.76430333020579 0.70769486073984 0.87500000000000 78.960 > 29 33 Se 0.53224025006169 0.34003107152644 0.00000000000000 78.960 > 33 34 Se 0.53224025006169 0.34003107152644 0.25000000000000 78.960 > 33 35 Se 0.53224025006169 0.34003107152644 0.50000000000000 78.960 > 33 36 Se 0.53224025006169 0.34003107152644 0.75000000000000 78.960 > 33 37 Se 0.46775974993830 0.65996892847356 0.00000000000000 78.960 > 37 38 Se 0.46775974993830 0.65996892847356 0.25000000000000 78.960 > 37 39 Se 0.46775974993830 0.65996892847356 0.50000000000000 78.960 > 37 40 Se 0.46775974993830 0.65996892847356 0.75000000000000 78.960 > 37 41 Se 0.77461147283151 0.00356558049174 0.00000000000000 78.960 > 41 42 Se 0.77461147283151 0.00356558049174 0.25000000000000 78.960 > 41 43 Se 0.77461147283151 0.00356558049174 0.50000000000000 78.960 > 41 44 Se 0.77461147283151 0.00356558049174 0.75000000000000 78.960 > 41 45 Se 0.22538852716849 0.99643441950826 0.00000000000000 78.960 > 45 46 Se 0.22538852716849 0.99643441950826 0.25000000000000 78.960 > 45 47 Se 0.22538852716849 0.99643441950826 0.50000000000000 78.960 > 45 48 Se 0.22538852716849 0.99643441950826 0.75000000000000 78.960 > 45 49 Se 0.27461147283151 0.49643441950826 0.00000000000000 78.960 > 49 50 Se 0.27461147283151 0.49643441950826 0.25000000000000 78.960 > 49 51 Se 0.27461147283151 0.49643441950826 0.50000000000000 78.960 > 49 52 Se 0.27461147283151 0.49643441950826 0.75000000000000 78.960 > 49 53 Se 0.72538852716849 0.50356558049174 0.00000000000000 78.960 > 53 54 Se 0.72538852716849 0.50356558049174 0.25000000000000 78.960 > 53 55 Se 0.72538852716849 0.50356558049174 0.50000000000000 78.960 > 53 56 Se 0.72538852716849 0.50356558049174 0.75000000000000 78.960 > 53 57 Se 0.96775974993831 0.84003107152644 0.00000000000000 78.960 > 57 58 Se 0.96775974993831 0.84003107152644 0.25000000000000 78.960 > 57 59 Se 0.96775974993831 0.84003107152644 0.50000000000000 78.960 > 57 60 Se 0.96775974993831 0.84003107152644 0.75000000000000 78.960 > 57 61 Se 0.03224025006170 0.15996892847356 0.00000000000000 78.960 > 61 62 Se 0.03224025006170 0.15996892847356 0.25000000000000 78.960 > 61 63 Se 0.03224025006170 0.15996892847356 0.50000000000000 78.960 > 61 64 Se 0.03224025006170 0.15996892847356 0.75000000000000 78.960 > 61 65 Ta 0.70201224289918 0.37726963505626 0.12500000000000 180.948 > 65 66 Ta 0.70201224289918 0.37726963505626 0.37500000000000 180.948 > 65 67 Ta 0.70201224289918 0.37726963505626 0.62500000000000 180.948 > 65 68 Ta 0.70201224289918 0.37726963505626 0.87500000000000 180.948 > 65 69 Ta 0.29798775710082 0.62273036494374 0.12500000000000 180.948 > 69 70 Ta 0.29798775710082 0.62273036494374 0.37500000000000 180.948 > 69 71 Ta 0.29798775710082 0.62273036494374 0.62500000000000 180.948 > 69 72 Ta 0.29798775710082 0.62273036494374 0.87500000000000 180.948 > 69 73 Ta 0.20201224289918 0.12273036494374 0.12500000000000 180.948 > 73 74 Ta 0.20201224289918 0.12273036494374 0.37500000000000 180.948 > 73 75 Ta 0.20201224289918 0.12273036494374 0.62500000000000 180.948 > 73 76 Ta 0.20201224289918 0.12273036494374 0.87500000000000 180.948 > 73 77 Ta 0.79798775710082 0.87726963505626 0.12500000000000 180.948 > 77 78 Ta 0.79798775710082 0.87726963505626 0.37500000000000 180.948 > 77 79 Ta 0.79798775710082 0.87726963505626 0.62500000000000 180.948 > 77 80 Ta 0.79798775710082 0.87726963505626 0.87500000000000 180.948 > 77 81 Pt 0.86014271964045 0.27828038913177 0.00000000000000 195.084 > 81 82 Pt 0.86014271964045 0.27828038913177 0.25000000000000 195.084 > 81 83 Pt 0.86014271964045 0.27828038913177 0.50000000000000 195.084 > 81 84 Pt 0.86014271964045 0.27828038913177 0.75000000000000 195.084 > 81 85 Pt 0.13985728035955 0.72171961086823 0.00000000000000 195.084 > 85 86 Pt 0.13985728035955 0.72171961086823 0.25000000000000 195.084 > 85 87 Pt 0.13985728035955 0.72171961086823 0.50000000000000 195.084 > 85 88 Pt 0.13985728035955 0.72171961086823 0.75000000000000 195.084 > 85 89 Pt 0.36014271964046 0.22171961086823 0.00000000000000 195.084 > 89 90 Pt 0.36014271964046 0.22171961086823 0.25000000000000 195.084 > 89 91 Pt 0.36014271964046 0.22171961086823 0.50000000000000 195.084 > 89 92 Pt 0.36014271964046 0.22171961086823 0.75000000000000 195.084 > 89 93 Pt 0.63985728035955 0.77828038913177 0.00000000000000 195.084 > 93 94 Pt 0.63985728035955 0.77828038913177 0.25000000000000 195.084 > 93 95 Pt 0.63985728035955 0.77828038913177 0.50000000000000 195.084 > 93 96 Pt 0.63985728035955 0.77828038913177 0.75000000000000 195.084 > 93 97 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 97 98 Pt 0.50000000000000 0.50000000000000 0.25000000000000 195.084 > 97 99 Pt 0.50000000000000 0.50000000000000 0.50000000000000 195.084 > 97 100 Pt 0.50000000000000 0.50000000000000 0.75000000000000 195.084 > 97 101 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 101 102 Pt 0.00000000000000 0.00000000000000 0.25000000000000 195.084 > 101 103 Pt 0.00000000000000 0.00000000000000 0.50000000000000 195.084 > 101 104 Pt 0.00000000000000 0.00000000000000 0.75000000000000 195.084 > 101 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 15.0785809 0.0000000 0.0000000 0.0000000 15.0200662 0.0000000 0.0000000 0.0000000 18.4904847 -------------------------- Born effective charges -------------------------- 1 Se -0.7321574 -0.2175000 0.0000000 0.2154577 -0.0997902 0.0000000 0.0000000 0.0000000 -0.9313397 2 Se -0.7321574 -0.2175000 0.0000000 0.2154577 -0.0997902 0.0000000 0.0000000 0.0000000 -0.9313397 3 Se -0.7321574 0.2175000 0.0000000 -0.2154577 -0.0997902 0.0000000 0.0000000 0.0000000 -0.9313397 4 Se -0.7321574 0.2175000 0.0000000 -0.2154577 -0.0997902 0.0000000 0.0000000 0.0000000 -0.9313397 5 Se 0.5716621 0.2577713 0.0000000 0.3011167 -0.1676728 0.0000000 0.0000000 0.0000000 -0.9012636 6 Se 0.5716621 0.2577713 0.0000000 0.3011167 -0.1676728 0.0000000 0.0000000 0.0000000 -0.9012636 7 Se 0.5716621 -0.2577713 0.0000000 -0.3011167 -0.1676728 0.0000000 0.0000000 0.0000000 -0.9012636 8 Se 0.5716621 -0.2577713 0.0000000 -0.3011167 -0.1676728 0.0000000 0.0000000 0.0000000 -0.9012636 9 Se 0.0689320 -0.1868370 0.0000000 -0.3729422 -0.2532160 0.0000000 0.0000000 0.0000000 -0.5660417 10 Se 0.0689320 -0.1868370 0.0000000 -0.3729422 -0.2532160 0.0000000 0.0000000 0.0000000 -0.5660417 11 Se -0.2725369 -0.1722557 0.0000000 -0.6219602 -0.7766557 0.0000000 0.0000000 0.0000000 -1.2464723 12 Se -0.2725369 -0.1722557 0.0000000 -0.6219602 -0.7766557 0.0000000 0.0000000 0.0000000 -1.2464723 13 Se -0.2725369 0.1722557 0.0000000 0.6219602 -0.7766557 0.0000000 0.0000000 0.0000000 -1.2464723 14 Se -0.2725369 0.1722557 0.0000000 0.6219602 -0.7766557 0.0000000 0.0000000 0.0000000 -1.2464723 15 Se 0.0689320 0.1868370 0.0000000 0.3729422 -0.2532160 0.0000000 0.0000000 0.0000000 -0.5660417 16 Se 0.0689320 0.1868370 0.0000000 0.3729422 -0.2532160 0.0000000 0.0000000 0.0000000 -0.5660417 17 Ta 2.3414649 -1.4290170 0.0000000 -1.4992110 2.4697626 0.0000000 0.0000000 0.0000000 4.8594886 18 Ta 2.3414649 -1.4290170 0.0000000 -1.4992110 2.4697626 0.0000000 0.0000000 0.0000000 4.8594886 19 Ta 2.3414649 1.4290170 0.0000000 1.4992110 2.4697626 0.0000000 0.0000000 0.0000000 4.8594886 20 Ta 2.3414649 1.4290170 0.0000000 1.4992110 2.4697626 0.0000000 0.0000000 0.0000000 4.8594886 21 Pt -0.8385034 -0.1748748 0.0000000 0.1325120 -0.6970688 0.0000000 0.0000000 0.0000000 -0.0044867 22 Pt -0.8385034 -0.1748748 0.0000000 0.1325120 -0.6970688 0.0000000 0.0000000 0.0000000 -0.0044867 23 Pt -0.8385034 0.1748748 0.0000000 -0.1325120 -0.6970688 0.0000000 0.0000000 0.0000000 -0.0044867 24 Pt -0.8385034 0.1748748 0.0000000 -0.1325120 -0.6970688 0.0000000 0.0000000 0.0000000 -0.0044867 25 Pt -2.2777228 0.0881491 0.0000000 -0.4602654 -0.9507184 0.0000000 0.0000000 0.0000000 -2.4197693 26 Pt -2.2777228 -0.0881491 0.0000000 0.4602654 -0.9507184 0.0000000 0.0000000 0.0000000 -2.4197693 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yx) 0.00000000 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:11:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:11:35]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbam (55) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.848829549999998 0.000000000000000 0.000000000000000 b 0.000000000000000 15.027169899999999 0.000000000000000 c 0.000000000000000 0.000000000000000 3.554344110000000 Atomic positions (fractional): 1 Se 0.93930794637190 0.37715293088202 0.50000000000000 78.960 2 Se 0.06069205362811 0.62284706911799 0.50000000000000 78.960 3 Se 0.43930794637190 0.12284706911798 0.50000000000000 78.960 4 Se 0.56069205362810 0.87715293088201 0.50000000000000 78.960 5 Se 0.73569666979421 0.20769486073984 0.50000000000000 78.960 6 Se 0.26430333020579 0.79230513926016 0.50000000000000 78.960 7 Se 0.23569666979421 0.29230513926016 0.50000000000000 78.960 8 Se 0.76430333020579 0.70769486073984 0.50000000000000 78.960 9 Se 0.53224025006169 0.34003107152644 0.00000000000000 78.960 10 Se 0.46775974993830 0.65996892847356 0.00000000000000 78.960 11 Se 0.77461147283151 0.00356558049174 0.00000000000000 78.960 12 Se 0.22538852716849 0.99643441950826 0.00000000000000 78.960 13 Se 0.27461147283151 0.49643441950826 0.00000000000000 78.960 14 Se 0.72538852716849 0.50356558049174 0.00000000000000 78.960 15 Se 0.96775974993831 0.84003107152644 0.00000000000000 78.960 16 Se 0.03224025006170 0.15996892847356 0.00000000000000 78.960 17 Ta 0.70201224289918 0.37726963505626 0.50000000000000 180.948 18 Ta 0.29798775710082 0.62273036494374 0.50000000000000 180.948 19 Ta 0.20201224289918 0.12273036494374 0.50000000000000 180.948 20 Ta 0.79798775710082 0.87726963505626 0.50000000000000 180.948 21 Pt 0.86014271964045 0.27828038913177 0.00000000000000 195.084 22 Pt 0.13985728035955 0.72171961086823 0.00000000000000 195.084 23 Pt 0.36014271964046 0.22171961086823 0.00000000000000 195.084 24 Pt 0.63985728035955 0.77828038913177 0.00000000000000 195.084 25 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 26 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.848829549999998 0.000000000000000 0.000000000000000 b 0.000000000000000 15.027169899999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.217376440000001 Atomic positions (fractional): 1 Se 0.93930794637190 0.37715293088202 0.12500000000000 78.960 > 1 2 Se 0.93930794637190 0.37715293088202 0.37500000000000 78.960 > 1 3 Se 0.93930794637190 0.37715293088202 0.62500000000000 78.960 > 1 4 Se 0.93930794637190 0.37715293088202 0.87500000000000 78.960 > 1 5 Se 0.06069205362811 0.62284706911799 0.12500000000000 78.960 > 5 6 Se 0.06069205362811 0.62284706911799 0.37500000000000 78.960 > 5 7 Se 0.06069205362811 0.62284706911799 0.62500000000000 78.960 > 5 8 Se 0.06069205362811 0.62284706911799 0.87500000000000 78.960 > 5 9 Se 0.43930794637190 0.12284706911798 0.12500000000000 78.960 > 9 10 Se 0.43930794637190 0.12284706911798 0.37500000000000 78.960 > 9 11 Se 0.43930794637190 0.12284706911798 0.62500000000000 78.960 > 9 12 Se 0.43930794637190 0.12284706911798 0.87500000000000 78.960 > 9 13 Se 0.56069205362810 0.87715293088201 0.12500000000000 78.960 > 13 14 Se 0.56069205362810 0.87715293088201 0.37500000000000 78.960 > 13 15 Se 0.56069205362810 0.87715293088201 0.62500000000000 78.960 > 13 16 Se 0.56069205362810 0.87715293088201 0.87500000000000 78.960 > 13 17 Se 0.73569666979421 0.20769486073984 0.12500000000000 78.960 > 17 18 Se 0.73569666979421 0.20769486073984 0.37500000000000 78.960 > 17 19 Se 0.73569666979421 0.20769486073984 0.62500000000000 78.960 > 17 20 Se 0.73569666979421 0.20769486073984 0.87500000000000 78.960 > 17 21 Se 0.26430333020579 0.79230513926016 0.12500000000000 78.960 > 21 22 Se 0.26430333020579 0.79230513926016 0.37500000000000 78.960 > 21 23 Se 0.26430333020579 0.79230513926016 0.62500000000000 78.960 > 21 24 Se 0.26430333020579 0.79230513926016 0.87500000000000 78.960 > 21 25 Se 0.23569666979421 0.29230513926016 0.12500000000000 78.960 > 25 26 Se 0.23569666979421 0.29230513926016 0.37500000000000 78.960 > 25 27 Se 0.23569666979421 0.29230513926016 0.62500000000000 78.960 > 25 28 Se 0.23569666979421 0.29230513926016 0.87500000000000 78.960 > 25 29 Se 0.76430333020579 0.70769486073984 0.12500000000000 78.960 > 29 30 Se 0.76430333020579 0.70769486073984 0.37500000000000 78.960 > 29 31 Se 0.76430333020579 0.70769486073984 0.62500000000000 78.960 > 29 32 Se 0.76430333020579 0.70769486073984 0.87500000000000 78.960 > 29 33 Se 0.53224025006169 0.34003107152644 0.00000000000000 78.960 > 33 34 Se 0.53224025006169 0.34003107152644 0.25000000000000 78.960 > 33 35 Se 0.53224025006169 0.34003107152644 0.50000000000000 78.960 > 33 36 Se 0.53224025006169 0.34003107152644 0.75000000000000 78.960 > 33 37 Se 0.46775974993830 0.65996892847356 0.00000000000000 78.960 > 37 38 Se 0.46775974993830 0.65996892847356 0.25000000000000 78.960 > 37 39 Se 0.46775974993830 0.65996892847356 0.50000000000000 78.960 > 37 40 Se 0.46775974993830 0.65996892847356 0.75000000000000 78.960 > 37 41 Se 0.77461147283151 0.00356558049174 0.00000000000000 78.960 > 41 42 Se 0.77461147283151 0.00356558049174 0.25000000000000 78.960 > 41 43 Se 0.77461147283151 0.00356558049174 0.50000000000000 78.960 > 41 44 Se 0.77461147283151 0.00356558049174 0.75000000000000 78.960 > 41 45 Se 0.22538852716849 0.99643441950826 0.00000000000000 78.960 > 45 46 Se 0.22538852716849 0.99643441950826 0.25000000000000 78.960 > 45 47 Se 0.22538852716849 0.99643441950826 0.50000000000000 78.960 > 45 48 Se 0.22538852716849 0.99643441950826 0.75000000000000 78.960 > 45 49 Se 0.27461147283151 0.49643441950826 0.00000000000000 78.960 > 49 50 Se 0.27461147283151 0.49643441950826 0.25000000000000 78.960 > 49 51 Se 0.27461147283151 0.49643441950826 0.50000000000000 78.960 > 49 52 Se 0.27461147283151 0.49643441950826 0.75000000000000 78.960 > 49 53 Se 0.72538852716849 0.50356558049174 0.00000000000000 78.960 > 53 54 Se 0.72538852716849 0.50356558049174 0.25000000000000 78.960 > 53 55 Se 0.72538852716849 0.50356558049174 0.50000000000000 78.960 > 53 56 Se 0.72538852716849 0.50356558049174 0.75000000000000 78.960 > 53 57 Se 0.96775974993831 0.84003107152644 0.00000000000000 78.960 > 57 58 Se 0.96775974993831 0.84003107152644 0.25000000000000 78.960 > 57 59 Se 0.96775974993831 0.84003107152644 0.50000000000000 78.960 > 57 60 Se 0.96775974993831 0.84003107152644 0.75000000000000 78.960 > 57 61 Se 0.03224025006170 0.15996892847356 0.00000000000000 78.960 > 61 62 Se 0.03224025006170 0.15996892847356 0.25000000000000 78.960 > 61 63 Se 0.03224025006170 0.15996892847356 0.50000000000000 78.960 > 61 64 Se 0.03224025006170 0.15996892847356 0.75000000000000 78.960 > 61 65 Ta 0.70201224289918 0.37726963505626 0.12500000000000 180.948 > 65 66 Ta 0.70201224289918 0.37726963505626 0.37500000000000 180.948 > 65 67 Ta 0.70201224289918 0.37726963505626 0.62500000000000 180.948 > 65 68 Ta 0.70201224289918 0.37726963505626 0.87500000000000 180.948 > 65 69 Ta 0.29798775710082 0.62273036494374 0.12500000000000 180.948 > 69 70 Ta 0.29798775710082 0.62273036494374 0.37500000000000 180.948 > 69 71 Ta 0.29798775710082 0.62273036494374 0.62500000000000 180.948 > 69 72 Ta 0.29798775710082 0.62273036494374 0.87500000000000 180.948 > 69 73 Ta 0.20201224289918 0.12273036494374 0.12500000000000 180.948 > 73 74 Ta 0.20201224289918 0.12273036494374 0.37500000000000 180.948 > 73 75 Ta 0.20201224289918 0.12273036494374 0.62500000000000 180.948 > 73 76 Ta 0.20201224289918 0.12273036494374 0.87500000000000 180.948 > 73 77 Ta 0.79798775710082 0.87726963505626 0.12500000000000 180.948 > 77 78 Ta 0.79798775710082 0.87726963505626 0.37500000000000 180.948 > 77 79 Ta 0.79798775710082 0.87726963505626 0.62500000000000 180.948 > 77 80 Ta 0.79798775710082 0.87726963505626 0.87500000000000 180.948 > 77 81 Pt 0.86014271964045 0.27828038913177 0.00000000000000 195.084 > 81 82 Pt 0.86014271964045 0.27828038913177 0.25000000000000 195.084 > 81 83 Pt 0.86014271964045 0.27828038913177 0.50000000000000 195.084 > 81 84 Pt 0.86014271964045 0.27828038913177 0.75000000000000 195.084 > 81 85 Pt 0.13985728035955 0.72171961086823 0.00000000000000 195.084 > 85 86 Pt 0.13985728035955 0.72171961086823 0.25000000000000 195.084 > 85 87 Pt 0.13985728035955 0.72171961086823 0.50000000000000 195.084 > 85 88 Pt 0.13985728035955 0.72171961086823 0.75000000000000 195.084 > 85 89 Pt 0.36014271964046 0.22171961086823 0.00000000000000 195.084 > 89 90 Pt 0.36014271964046 0.22171961086823 0.25000000000000 195.084 > 89 91 Pt 0.36014271964046 0.22171961086823 0.50000000000000 195.084 > 89 92 Pt 0.36014271964046 0.22171961086823 0.75000000000000 195.084 > 89 93 Pt 0.63985728035955 0.77828038913177 0.00000000000000 195.084 > 93 94 Pt 0.63985728035955 0.77828038913177 0.25000000000000 195.084 > 93 95 Pt 0.63985728035955 0.77828038913177 0.50000000000000 195.084 > 93 96 Pt 0.63985728035955 0.77828038913177 0.75000000000000 195.084 > 93 97 Pt 0.50000000000000 0.50000000000000 0.00000000000000 195.084 > 97 98 Pt 0.50000000000000 0.50000000000000 0.25000000000000 195.084 > 97 99 Pt 0.50000000000000 0.50000000000000 0.50000000000000 195.084 > 97 100 Pt 0.50000000000000 0.50000000000000 0.75000000000000 195.084 > 97 101 Pt 0.00000000000000 0.00000000000000 0.00000000000000 195.084 > 101 102 Pt 0.00000000000000 0.00000000000000 0.25000000000000 195.084 > 101 103 Pt 0.00000000000000 0.00000000000000 0.50000000000000 195.084 > 101 104 Pt 0.00000000000000 0.00000000000000 0.75000000000000 195.084 > 101 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 15.0785809 0.0000000 0.0000000 0.0000000 15.0200662 0.0000000 0.0000000 0.0000000 18.4904847 -------------------------- Born effective charges -------------------------- 1 Se -0.7321574 -0.2175000 0.0000000 0.2154577 -0.0997902 0.0000000 0.0000000 0.0000000 -0.9313397 2 Se -0.7321574 -0.2175000 0.0000000 0.2154577 -0.0997902 0.0000000 0.0000000 0.0000000 -0.9313397 3 Se -0.7321574 0.2175000 0.0000000 -0.2154577 -0.0997902 0.0000000 0.0000000 0.0000000 -0.9313397 4 Se -0.7321574 0.2175000 0.0000000 -0.2154577 -0.0997902 0.0000000 0.0000000 0.0000000 -0.9313397 5 Se 0.5716621 0.2577713 0.0000000 0.3011167 -0.1676728 0.0000000 0.0000000 0.0000000 -0.9012636 6 Se 0.5716621 0.2577713 0.0000000 0.3011167 -0.1676728 0.0000000 0.0000000 0.0000000 -0.9012636 7 Se 0.5716621 -0.2577713 0.0000000 -0.3011167 -0.1676728 0.0000000 0.0000000 0.0000000 -0.9012636 8 Se 0.5716621 -0.2577713 0.0000000 -0.3011167 -0.1676728 0.0000000 0.0000000 0.0000000 -0.9012636 9 Se 0.0689320 -0.1868370 0.0000000 -0.3729422 -0.2532160 0.0000000 0.0000000 0.0000000 -0.5660417 10 Se 0.0689320 -0.1868370 0.0000000 -0.3729422 -0.2532160 0.0000000 0.0000000 0.0000000 -0.5660417 11 Se -0.2725369 -0.1722557 0.0000000 -0.6219602 -0.7766557 0.0000000 0.0000000 0.0000000 -1.2464723 12 Se -0.2725369 -0.1722557 0.0000000 -0.6219602 -0.7766557 0.0000000 0.0000000 0.0000000 -1.2464723 13 Se -0.2725369 0.1722557 0.0000000 0.6219602 -0.7766557 0.0000000 0.0000000 0.0000000 -1.2464723 14 Se -0.2725369 0.1722557 0.0000000 0.6219602 -0.7766557 0.0000000 0.0000000 0.0000000 -1.2464723 15 Se 0.0689320 0.1868370 0.0000000 0.3729422 -0.2532160 0.0000000 0.0000000 0.0000000 -0.5660417 16 Se 0.0689320 0.1868370 0.0000000 0.3729422 -0.2532160 0.0000000 0.0000000 0.0000000 -0.5660417 17 Ta 2.3414649 -1.4290170 0.0000000 -1.4992110 2.4697626 0.0000000 0.0000000 0.0000000 4.8594886 18 Ta 2.3414649 -1.4290170 0.0000000 -1.4992110 2.4697626 0.0000000 0.0000000 0.0000000 4.8594886 19 Ta 2.3414649 1.4290170 0.0000000 1.4992110 2.4697626 0.0000000 0.0000000 0.0000000 4.8594886 20 Ta 2.3414649 1.4290170 0.0000000 1.4992110 2.4697626 0.0000000 0.0000000 0.0000000 4.8594886 21 Pt -0.8385034 -0.1748748 0.0000000 0.1325120 -0.6970688 0.0000000 0.0000000 0.0000000 -0.0044867 22 Pt -0.8385034 -0.1748748 0.0000000 0.1325120 -0.6970688 0.0000000 0.0000000 0.0000000 -0.0044867 23 Pt -0.8385034 0.1748748 0.0000000 -0.1325120 -0.6970688 0.0000000 0.0000000 0.0000000 -0.0044867 24 Pt -0.8385034 0.1748748 0.0000000 -0.1325120 -0.6970688 0.0000000 0.0000000 0.0000000 -0.0044867 25 Pt -2.2777228 0.0881491 0.0000000 -0.4602654 -0.9507184 0.0000000 0.0000000 0.0000000 -2.4197693 26 Pt -2.2777228 -0.0881491 0.0000000 0.4602654 -0.9507184 0.0000000 0.0000000 0.0000000 -2.4197693 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (xxx) 0.00000001 (xxx) 0.00000001 (xxx) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 3 14 ] 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: 0.50, Number of G-points: 307, Lambda: 0.21 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/48) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 48 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 0.354 ( 0.000 0.000 0.000) 0.000 0.739 ( 0.000 0.000 0.000) 0.000 0.793 ( 0.000 0.000 0.000) 0.000 0.798 ( 0.000 0.000 0.000) 0.000 0.913 ( 0.000 0.000 0.000) 0.000 1.059 ( 0.000 0.000 0.000) 0.000 1.254 ( 0.000 0.000 0.000) 0.000 1.258 ( 0.000 0.000 0.000) 0.000 1.557 ( 0.000 0.000 0.000) 0.000 1.635 ( 0.000 0.000 0.000) 0.000 1.747 ( 0.000 0.000 0.000) 0.000 1.807 ( 0.000 0.000 0.000) 0.000 1.971 ( 0.000 0.000 0.000) 0.000 2.020 ( 0.000 0.000 0.000) 0.000 2.036 ( 0.000 0.000 0.000) 0.000 2.057 ( 0.000 0.000 0.000) 0.000 2.178 ( 0.000 0.000 0.000) 0.000 2.610 ( 0.000 0.000 0.000) 0.000 2.701 ( 0.000 0.000 0.000) 0.000 2.706 ( 0.000 0.000 0.000) 0.000 2.847 ( 0.000 0.000 0.000) 0.000 3.221 ( 0.000 0.000 0.000) 0.000 3.263 ( 0.000 0.000 0.000) 0.000 3.831 ( 0.000 0.000 0.000) 0.000 3.919 ( 0.000 0.000 0.000) 0.000 4.115 ( 0.000 0.000 0.000) 0.000 4.141 ( 0.000 0.000 0.000) 0.000 4.423 ( 0.000 0.000 0.000) 0.000 4.444 ( 0.000 0.000 0.000) 0.000 4.551 ( 0.000 0.000 0.000) 0.000 4.560 ( 0.000 0.000 0.000) 0.000 4.677 ( 0.000 0.000 0.000) 0.000 4.707 ( 0.000 0.000 0.000) 0.000 4.730 ( 0.000 0.000 0.000) 0.000 4.882 ( 0.000 0.000 0.000) 0.000 5.060 ( 0.000 0.000 0.000) 0.000 5.083 ( 0.000 0.000 0.000) 0.000 5.176 ( 0.000 0.000 0.000) 0.000 5.186 ( 0.000 0.000 0.000) 0.000 5.502 ( 0.000 0.000 0.000) 0.000 5.504 ( 0.000 0.000 0.000) 0.000 5.515 ( 0.000 0.000 0.000) 0.000 5.521 ( 0.000 0.000 0.000) 0.000 5.917 ( 0.000 0.000 0.000) 0.000 5.965 ( 0.000 0.000 0.000) 0.000 5.974 ( 0.000 0.000 0.000) 0.000 5.989 ( 0.000 0.000 0.000) 0.000 6.238 ( 0.000 0.000 0.000) 0.000 6.267 ( 0.000 0.000 0.000) 0.000 6.301 ( 0.000 0.000 0.000) 0.000 6.350 ( 0.000 0.000 0.000) 0.000 6.361 ( 0.000 0.000 0.000) 0.000 6.397 ( 0.000 0.000 0.000) 0.000 6.687 ( 0.000 0.000 0.000) 0.000 6.688 ( 0.000 0.000 0.000) 0.000 6.712 ( 0.000 0.000 0.000) 0.000 6.809 ( 0.000 0.000 0.000) 0.000 6.936 ( 0.000 0.000 0.000) 0.000 6.951 ( 0.000 0.000 0.000) 0.000 6.961 ( 0.000 0.000 0.000) 0.000 6.976 ( 0.000 0.000 0.000) 0.000 7.046 ( 0.000 0.000 0.000) 0.000 7.122 ( 0.000 0.000 0.000) 0.000 7.299 ( 0.000 0.000 0.000) 0.000 7.326 ( 0.000 0.000 0.000) 0.000 7.409 ( 0.000 0.000 0.000) 0.000 7.419 ( 0.000 0.000 0.000) 0.000 7.614 ( 0.000 0.000 0.000) 0.000 7.622 ( 0.000 0.000 0.000) 0.000 7.626 ( 0.000 0.000 0.000) 0.000 7.631 ( 0.000 0.000 0.000) 0.000 7.836 ( 0.000 0.000 0.000) 0.000 7.851 ( 0.000 0.000 0.000) 0.000 8.006 ( 0.000 0.000 0.000) 0.000 8.053 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/48) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.211 ( 11.141 0.000 0.000) 11.141 0.329 ( 19.725 0.000 0.000) 19.725 0.358 ( 19.124 0.000 0.000) 19.124 0.445 ( 8.530 0.000 0.000) 8.530 0.685 ( -4.989 0.000 0.000) 4.989 0.801 ( -0.226 0.000 0.000) 0.226 0.912 ( 10.122 0.000 0.000) 10.122 0.914 ( 0.152 0.000 0.000) 0.152 1.024 ( -3.501 0.000 0.000) 3.501 1.239 ( -2.115 0.000 0.000) 2.115 1.315 ( 5.218 0.000 0.000) 5.218 1.424 ( -15.175 0.000 0.000) 15.175 1.460 ( -9.749 0.000 0.000) 9.749 1.712 ( -3.833 0.000 0.000) 3.833 1.967 ( 0.009 0.000 0.000) 0.009 1.993 ( 9.249 0.000 0.000) 9.249 2.027 ( -1.011 0.000 0.000) 1.011 2.048 ( 2.455 0.000 0.000) 2.455 2.071 ( 1.357 0.000 0.000) 1.357 2.168 ( -1.028 0.000 0.000) 1.028 2.596 ( -0.883 0.000 0.000) 0.883 2.676 ( -2.685 0.000 0.000) 2.685 2.765 ( 3.276 0.000 0.000) 3.276 2.892 ( 4.400 0.000 0.000) 4.400 3.193 ( -3.128 0.000 0.000) 3.128 3.196 ( -6.768 0.000 0.000) 6.768 3.865 ( 3.488 0.000 0.000) 3.488 3.957 ( 3.633 0.000 0.000) 3.633 4.094 ( -2.279 0.000 0.000) 2.279 4.145 ( -1.718 0.000 0.000) 1.718 4.427 ( 0.427 0.000 0.000) 0.427 4.444 ( 0.022 0.000 0.000) 0.022 4.550 ( -0.133 0.000 0.000) 0.133 4.556 ( -0.326 0.000 0.000) 0.326 4.677 ( 0.072 0.000 0.000) 0.072 4.699 ( -0.641 0.000 0.000) 0.641 4.762 ( 1.769 0.000 0.000) 1.769 4.870 ( -1.247 0.000 0.000) 1.247 5.072 ( 1.255 0.000 0.000) 1.255 5.099 ( 1.495 0.000 0.000) 1.495 5.175 ( -1.192 0.000 0.000) 1.192 5.181 ( -0.763 0.000 0.000) 0.763 5.502 ( -0.017 0.000 0.000) 0.017 5.504 ( -0.011 0.000 0.000) 0.011 5.516 ( 0.061 0.000 0.000) 0.061 5.520 ( -0.096 0.000 0.000) 0.096 5.925 ( 0.865 0.000 0.000) 0.865 5.968 ( 0.250 0.000 0.000) 0.250 5.974 ( -0.017 0.000 0.000) 0.017 5.984 ( -0.569 0.000 0.000) 0.569 6.239 ( 0.150 0.000 0.000) 0.150 6.263 ( -0.407 0.000 0.000) 0.407 6.304 ( 0.296 0.000 0.000) 0.296 6.343 ( -0.652 0.000 0.000) 0.652 6.360 ( -0.047 0.000 0.000) 0.047 6.393 ( -0.754 0.000 0.000) 0.754 6.675 ( -0.332 0.000 0.000) 0.332 6.707 ( -0.649 0.000 0.000) 0.649 6.709 ( 1.268 0.000 0.000) 1.268 6.792 ( -1.545 0.000 0.000) 1.545 6.940 ( 0.393 0.000 0.000) 0.393 6.952 ( 0.136 0.000 0.000) 0.136 6.960 ( -0.119 0.000 0.000) 0.119 6.972 ( -0.340 0.000 0.000) 0.340 7.067 ( 1.937 0.000 0.000) 1.937 7.128 ( 0.478 0.000 0.000) 0.478 7.309 ( 0.983 0.000 0.000) 0.983 7.333 ( 0.616 0.000 0.000) 0.616 7.409 ( -1.009 0.000 0.000) 1.009 7.418 ( -0.835 0.000 0.000) 0.835 7.616 ( 0.132 0.000 0.000) 0.132 7.617 ( -0.208 0.000 0.000) 0.208 7.635 ( 0.552 0.000 0.000) 0.552 7.657 ( -0.166 0.000 0.000) 0.166 7.834 ( -0.158 0.000 0.000) 0.158 7.846 ( -0.482 0.000 0.000) 0.482 8.011 ( 0.566 0.000 0.000) 0.566 8.050 ( -0.432 0.000 0.000) 0.432 ======================= Grid point 2 (3/48) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.405 ( 9.787 0.000 0.000) 9.787 0.567 ( -7.677 0.000 0.000) 7.677 0.619 ( 9.393 0.000 0.000) 9.393 0.692 ( 15.870 0.000 0.000) 15.870 0.696 ( 17.600 0.000 0.000) 17.600 0.759 ( -4.957 0.000 0.000) 4.957 0.922 ( 0.816 0.000 0.000) 0.816 0.955 ( -3.109 0.000 0.000) 3.109 1.063 ( -1.451 0.000 0.000) 1.451 1.123 ( -11.784 0.000 0.000) 11.784 1.167 ( -3.399 0.000 0.000) 3.399 1.271 ( -8.052 0.000 0.000) 8.052 1.456 ( 8.414 0.000 0.000) 8.414 1.607 ( -7.378 0.000 0.000) 7.378 1.977 ( 1.093 0.000 0.000) 1.093 2.003 ( -1.481 0.000 0.000) 1.481 2.097 ( 2.636 0.000 0.000) 2.636 2.099 ( 1.392 0.000 0.000) 1.392 2.100 ( 2.226 0.000 0.000) 2.226 2.140 ( -1.989 0.000 0.000) 1.989 2.596 ( 0.980 0.000 0.000) 0.980 2.627 ( -2.315 0.000 0.000) 2.315 2.861 ( 7.262 0.000 0.000) 7.262 2.978 ( 1.709 0.000 0.000) 1.709 3.053 ( -5.240 0.000 0.000) 5.240 3.114 ( -5.212 0.000 0.000) 5.212 3.947 ( 4.960 0.000 0.000) 4.960 4.032 ( 4.080 0.000 0.000) 4.080 4.033 ( -4.181 0.000 0.000) 4.181 4.100 ( -3.141 0.000 0.000) 3.141 4.436 ( 0.503 0.000 0.000) 0.503 4.443 ( -0.207 0.000 0.000) 0.207 4.548 ( -0.024 0.000 0.000) 0.024 4.550 ( -0.278 0.000 0.000) 0.278 4.680 ( 0.266 0.000 0.000) 0.266 4.687 ( -0.521 0.000 0.000) 0.521 4.801 ( 2.208 0.000 0.000) 2.208 4.840 ( -1.951 0.000 0.000) 1.951 5.104 ( 2.112 0.000 0.000) 2.112 5.130 ( 1.791 0.000 0.000) 1.791 5.144 ( -2.037 0.000 0.000) 2.037 5.161 ( -1.417 0.000 0.000) 1.417 5.502 ( 0.034 0.000 0.000) 0.034 5.503 ( -0.054 0.000 0.000) 0.054 5.517 ( 0.066 0.000 0.000) 0.066 5.518 ( -0.084 0.000 0.000) 0.084 5.946 ( 1.277 0.000 0.000) 1.277 5.968 ( -1.097 0.000 0.000) 1.097 5.972 ( 0.161 0.000 0.000) 0.161 5.974 ( -0.014 0.000 0.000) 0.014 6.244 ( 0.402 0.000 0.000) 0.402 6.254 ( -0.558 0.000 0.000) 0.558 6.313 ( 0.694 0.000 0.000) 0.694 6.328 ( -0.910 0.000 0.000) 0.910 6.363 ( 0.450 0.000 0.000) 0.450 6.376 ( -0.938 0.000 0.000) 0.938 6.676 ( 0.513 0.000 0.000) 0.513 6.691 ( -0.950 0.000 0.000) 0.950 6.733 ( 1.406 0.000 0.000) 1.406 6.761 ( -1.650 0.000 0.000) 1.650 6.949 ( 0.522 0.000 0.000) 0.522 6.956 ( 0.297 0.000 0.000) 0.297 6.956 ( -0.251 0.000 0.000) 0.251 6.964 ( -0.524 0.000 0.000) 0.524 7.106 ( 1.941 0.000 0.000) 1.941 7.130 ( -0.522 0.000 0.000) 0.522 7.331 ( 1.160 0.000 0.000) 1.160 7.343 ( 0.114 0.000 0.000) 0.114 7.392 ( -0.425 0.000 0.000) 0.425 7.400 ( -0.989 0.000 0.000) 0.989 7.616 ( 0.057 0.000 0.000) 0.057 7.617 ( -0.006 0.000 0.000) 0.006 7.644 ( 0.456 0.000 0.000) 0.456 7.652 ( -0.355 0.000 0.000) 0.355 7.832 ( 0.038 0.000 0.000) 0.038 7.836 ( -0.433 0.000 0.000) 0.433 8.024 ( 0.816 0.000 0.000) 0.816 8.039 ( -0.740 0.000 0.000) 0.740 ======================= Grid point 5 (4/48) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.116 ( 0.000 7.202 0.000) 7.202 0.278 ( 0.000 -6.294 0.000) 6.294 0.362 ( 0.000 13.720 0.000) 13.720 0.475 ( 0.000 10.327 0.000) 10.327 0.769 ( 0.000 1.721 0.000) 1.721 0.791 ( 0.000 -0.345 0.000) 0.345 0.803 ( 0.000 5.239 0.000) 5.239 0.944 ( 0.000 2.818 0.000) 2.818 1.020 ( 0.000 -3.240 0.000) 3.240 1.064 ( 0.000 -11.489 0.000) 11.489 1.330 ( 0.000 0.902 0.000) 0.902 1.391 ( 0.000 -6.174 0.000) 6.174 1.706 ( 0.000 1.466 0.000) 1.466 1.751 ( 0.000 -3.045 0.000) 3.045 1.916 ( 0.000 11.053 0.000) 11.053 1.980 ( 0.000 0.941 0.000) 0.941 2.006 ( 0.000 -1.115 0.000) 1.115 2.072 ( 0.000 -1.243 0.000) 1.243 2.078 ( 0.000 3.118 0.000) 3.118 2.147 ( 0.000 -2.597 0.000) 2.597 2.471 ( 0.000 -6.302 0.000) 6.302 2.494 ( 0.000 -6.300 0.000) 6.300 2.969 ( 0.000 10.178 0.000) 10.178 2.974 ( 0.000 7.322 0.000) 7.322 3.160 ( 0.000 -4.511 0.000) 4.511 3.201 ( 0.000 -5.973 0.000) 5.973 3.886 ( 0.000 1.002 0.000) 1.002 3.910 ( 0.000 -0.848 0.000) 0.848 4.120 ( 0.000 0.392 0.000) 0.392 4.132 ( 0.000 -0.612 0.000) 0.612 4.427 ( 0.000 0.361 0.000) 0.361 4.437 ( 0.000 -0.500 0.000) 0.500 4.554 ( 0.000 0.216 0.000) 0.216 4.558 ( 0.000 -0.131 0.000) 0.131 4.676 ( 0.000 0.488 0.000) 0.488 4.695 ( 0.000 -0.919 0.000) 0.919 4.782 ( 0.000 3.580 0.000) 3.580 4.855 ( 0.000 -2.539 0.000) 2.539 5.081 ( 0.000 0.150 0.000) 0.150 5.083 ( 0.000 -0.009 0.000) 0.009 5.176 ( 0.000 0.074 0.000) 0.074 5.182 ( 0.000 -0.331 0.000) 0.331 5.505 ( 0.000 0.233 0.000) 0.233 5.509 ( 0.000 0.382 0.000) 0.382 5.511 ( 0.000 -0.306 0.000) 0.306 5.518 ( 0.000 -0.304 0.000) 0.304 5.935 ( 0.000 1.504 0.000) 1.504 5.969 ( 0.000 0.264 0.000) 0.264 5.971 ( 0.000 -1.462 0.000) 1.462 5.974 ( 0.000 -0.087 0.000) 0.087 6.245 ( 0.000 0.585 0.000) 0.585 6.260 ( 0.000 -0.594 0.000) 0.594 6.309 ( 0.000 0.750 0.000) 0.750 6.333 ( 0.000 -1.206 0.000) 1.206 6.402 ( 0.000 0.311 0.000) 0.311 6.403 ( 0.000 0.276 0.000) 0.276 6.694 ( 0.000 0.424 0.000) 0.424 6.697 ( 0.000 0.437 0.000) 0.437 6.723 ( 0.000 1.267 0.000) 1.267 6.773 ( 0.000 -2.672 0.000) 2.672 6.940 ( 0.000 0.286 0.000) 0.286 6.947 ( 0.000 -0.303 0.000) 0.303 6.965 ( 0.000 0.313 0.000) 0.313 6.972 ( 0.000 -0.288 0.000) 0.288 7.070 ( 0.000 1.835 0.000) 1.835 7.108 ( 0.000 -1.267 0.000) 1.267 7.305 ( 0.000 0.496 0.000) 0.496 7.319 ( 0.000 -0.604 0.000) 0.604 7.416 ( 0.000 0.515 0.000) 0.515 7.427 ( 0.000 -0.324 0.000) 0.324 7.607 ( 0.000 -0.323 0.000) 0.323 7.610 ( 0.000 -0.645 0.000) 0.645 7.638 ( 0.000 0.256 0.000) 0.256 7.640 ( 0.000 0.157 0.000) 0.157 7.841 ( 0.000 0.423 0.000) 0.423 7.849 ( 0.000 -0.200 0.000) 0.200 8.018 ( 0.000 0.992 0.000) 0.992 8.042 ( 0.000 -0.941 0.000) 0.941 ======================= Grid point 6 (5/48) ======================= q-point: ( 0.20 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.257 ( 10.750 4.408 0.000) 11.618 0.378 ( 8.973 -5.286 0.000) 10.415 0.418 ( 7.260 14.330 0.000) 16.064 0.632 ( 14.061 4.737 0.000) 14.837 0.732 ( -3.612 3.146 0.000) 4.791 0.786 ( -1.199 -1.461 0.000) 1.890 0.882 ( 6.370 0.070 0.000) 6.370 0.934 ( -0.800 1.895 0.000) 2.057 0.991 ( -2.801 -2.632 0.000) 3.843 1.030 ( -3.243 -9.259 0.000) 9.810 1.319 ( -6.089 -1.952 0.000) 6.394 1.347 ( 0.168 -2.009 0.000) 2.016 1.651 ( -3.492 8.225 0.000) 8.936 1.803 ( 1.493 -0.303 0.000) 1.523 1.878 ( -1.626 2.504 0.000) 2.985 1.984 ( 0.495 1.408 0.000) 1.492 2.017 ( 0.789 -1.280 0.000) 1.504 2.066 ( -1.706 -5.447 0.000) 5.708 2.076 ( 0.011 2.681 0.000) 2.681 2.139 ( -0.839 -2.441 0.000) 2.581 2.500 ( 4.024 -2.481 0.000) 4.728 2.550 ( 4.534 -5.171 0.000) 6.877 2.954 ( -1.493 8.841 0.000) 8.966 2.993 ( 1.478 6.770 0.000) 6.930 3.127 ( -4.218 -5.218 0.000) 6.710 3.146 ( -4.228 -4.623 0.000) 6.265 3.900 ( 2.367 2.102 0.000) 3.165 3.943 ( 2.973 -1.471 0.000) 3.317 4.101 ( -1.994 0.605 0.000) 2.084 4.121 ( -1.392 -1.220 0.000) 1.851 4.430 ( 0.364 0.308 0.000) 0.477 4.439 ( 0.169 -0.402 0.000) 0.436 4.552 ( -0.225 0.158 0.000) 0.275 4.555 ( -0.311 -0.114 0.000) 0.331 4.679 ( 0.223 0.361 0.000) 0.425 4.692 ( -0.202 -0.507 0.000) 0.546 4.794 ( 0.902 2.505 0.000) 2.663 4.848 ( -0.686 -1.938 0.000) 2.056 5.086 ( 0.821 0.616 0.000) 1.026 5.096 ( 1.207 -0.261 0.000) 1.235 5.172 ( -0.728 -0.145 0.000) 0.743 5.173 ( -0.752 -0.243 0.000) 0.790 5.505 ( 0.024 0.244 0.000) 0.245 5.508 ( -0.070 0.271 0.000) 0.280 5.512 ( 0.074 -0.218 0.000) 0.231 5.517 ( -0.075 -0.281 0.000) 0.291 5.940 ( 0.538 1.245 0.000) 1.356 5.970 ( -0.175 -1.167 0.000) 1.180 5.971 ( 0.123 0.170 0.000) 0.210 5.973 ( -0.002 -0.057 0.000) 0.057 6.245 ( -0.031 0.458 0.000) 0.459 6.257 ( -0.305 -0.510 0.000) 0.594 6.310 ( 0.164 0.618 0.000) 0.640 6.329 ( -0.281 -0.949 0.000) 0.990 6.385 ( -1.140 0.980 0.000) 1.504 6.395 ( -0.887 -0.012 0.000) 0.887 6.689 ( -0.164 1.008 0.000) 1.022 6.701 ( 0.089 -0.155 0.000) 0.179 6.724 ( 0.213 1.087 0.000) 1.108 6.764 ( -0.833 -2.143 0.000) 2.299 6.943 ( 0.325 0.232 0.000) 0.400 6.949 ( 0.195 -0.252 0.000) 0.319 6.963 ( -0.172 0.269 0.000) 0.319 6.969 ( -0.284 -0.244 0.000) 0.374 7.084 ( 1.312 1.389 0.000) 1.911 7.115 ( 0.609 -1.129 0.000) 1.282 7.314 ( 0.901 0.445 0.000) 1.005 7.327 ( 0.738 -0.538 0.000) 0.913 7.410 ( -0.705 0.251 0.000) 0.748 7.416 ( -0.948 -0.182 0.000) 0.965 7.610 ( 0.255 -0.193 0.000) 0.320 7.615 ( 0.106 -0.603 0.000) 0.612 7.636 ( 0.361 0.480 0.000) 0.601 7.646 ( 0.262 -0.399 0.000) 0.477 7.838 ( -0.282 0.333 0.000) 0.437 7.844 ( -0.450 -0.153 0.000) 0.476 8.021 ( 0.312 0.801 0.000) 0.860 8.040 ( -0.161 -0.789 0.000) 0.805 ======================= Grid point 7 (6/48) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.450 ( 9.491 3.685 0.000) 10.182 0.538 ( 5.111 -3.352 0.000) 6.113 0.608 ( 12.073 3.634 0.000) 12.608 0.652 ( -2.696 3.327 0.000) 4.282 0.728 ( -5.337 -2.732 0.000) 5.996 0.819 ( -8.380 -12.247 0.000) 14.840 0.924 ( -0.072 0.347 0.000) 0.354 0.936 ( 13.863 7.886 0.000) 15.949 0.940 ( -2.004 -1.007 0.000) 2.243 1.095 ( 8.224 -3.716 0.000) 9.024 1.181 ( -8.915 2.637 0.000) 9.297 1.272 ( -8.422 -2.458 0.000) 8.773 1.646 ( 3.587 13.007 0.000) 13.493 1.741 ( -5.561 10.626 0.000) 11.993 1.924 ( 4.252 -11.263 0.000) 12.039 1.999 ( 1.120 1.637 0.000) 1.984 2.005 ( -4.313 -10.345 0.000) 11.208 2.019 ( -0.730 0.596 0.000) 0.943 2.089 ( 1.369 -0.028 0.000) 1.370 2.117 ( -1.485 -1.812 0.000) 2.342 2.595 ( 4.760 0.926 0.000) 4.849 2.622 ( 2.148 -0.904 0.000) 2.331 2.931 ( 0.301 4.321 0.000) 4.331 2.994 ( -4.880 -0.082 0.000) 4.880 3.043 ( 0.692 0.267 0.000) 0.742 3.086 ( -2.903 -2.169 0.000) 3.623 3.965 ( 4.004 1.443 0.000) 4.256 4.002 ( 2.386 -1.697 0.000) 2.928 4.054 ( -2.260 1.001 0.000) 2.471 4.080 ( -2.804 -1.332 0.000) 3.105 4.438 ( 0.356 0.135 0.000) 0.381 4.441 ( 0.002 -0.145 0.000) 0.145 4.548 ( -0.115 0.032 0.000) 0.119 4.549 ( -0.245 -0.066 0.000) 0.254 4.683 ( 0.225 0.260 0.000) 0.343 4.688 ( -0.246 -0.068 0.000) 0.256 4.812 ( 1.081 0.920 0.000) 1.420 4.832 ( -1.020 -0.690 0.000) 1.232 5.111 ( 1.607 0.426 0.000) 1.662 5.121 ( 1.208 -0.528 0.000) 1.318 5.150 ( -1.238 0.297 0.000) 1.273 5.156 ( -1.181 -0.273 0.000) 1.213 5.506 ( 0.067 0.266 0.000) 0.274 5.507 ( -0.081 0.267 0.000) 0.279 5.514 ( 0.079 -0.245 0.000) 0.257 5.515 ( -0.093 -0.257 0.000) 0.273 5.953 ( 0.709 0.537 0.000) 0.890 5.964 ( -0.483 -0.392 0.000) 0.622 5.973 ( 0.080 0.031 0.000) 0.086 5.974 ( -0.000 -0.023 0.000) 0.023 6.245 ( 0.137 0.124 0.000) 0.185 6.250 ( -0.347 -0.254 0.000) 0.430 6.315 ( 0.405 0.257 0.000) 0.480 6.323 ( -0.386 -0.377 0.000) 0.540 6.371 ( -0.233 0.507 0.000) 0.558 6.377 ( -0.801 -0.024 0.000) 0.801 6.690 ( 0.290 0.972 0.000) 1.015 6.698 ( -0.405 0.374 0.000) 0.551 6.732 ( 0.652 0.036 0.000) 0.653 6.747 ( -0.929 -1.095 0.000) 1.436 6.950 ( 0.442 0.111 0.000) 0.456 6.953 ( 0.264 -0.136 0.000) 0.297 6.959 ( -0.233 0.154 0.000) 0.279 6.962 ( -0.434 -0.130 0.000) 0.453 7.110 ( 1.230 0.408 0.000) 1.296 7.122 ( -0.067 -0.585 0.000) 0.589 7.333 ( 0.926 0.220 0.000) 0.952 7.339 ( 0.380 -0.279 0.000) 0.471 7.395 ( -0.542 0.222 0.000) 0.586 7.399 ( -0.791 -0.083 0.000) 0.796 7.613 ( 0.080 -0.167 0.000) 0.185 7.614 ( -0.094 -0.205 0.000) 0.226 7.645 ( 0.407 0.125 0.000) 0.426 7.649 ( -0.001 -0.169 0.000) 0.169 7.834 ( -0.120 0.127 0.000) 0.174 7.836 ( -0.348 -0.051 0.000) 0.352 8.028 ( 0.419 0.299 0.000) 0.515 8.035 ( -0.357 -0.304 0.000) 0.469 ======================= Grid point 15 (7/48) ======================= q-point: ( 0.00 0.00 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.216 ( 0.000 0.000 14.976) 14.976 0.256 ( 0.000 0.000 14.441) 14.441 0.685 ( 0.000 0.000 27.347) 27.347 0.830 ( 0.000 0.000 33.032) 33.032 0.862 ( 0.000 0.000 8.846) 8.846 0.864 ( 0.000 0.000 4.600) 4.600 1.066 ( 0.000 0.000 26.336) 26.336 1.165 ( 0.000 0.000 5.348) 5.348 1.220 ( 0.000 0.000 7.021) 7.021 1.279 ( 0.000 0.000 2.382) 2.382 1.293 ( 0.000 0.000 12.627) 12.627 1.484 ( 0.000 0.000 -4.692) 4.692 1.654 ( 0.000 0.000 2.211) 2.211 1.765 ( 0.000 0.000 2.084) 2.084 1.790 ( 0.000 0.000 -0.402) 0.402 1.930 ( 0.000 0.000 0.015) 0.015 2.204 ( 0.000 0.000 15.452) 15.452 2.220 ( 0.000 0.000 16.077) 16.077 2.247 ( 0.000 0.000 13.546) 13.546 2.432 ( 0.000 0.000 14.122) 14.122 2.612 ( 0.000 0.000 0.473) 0.473 2.679 ( 0.000 0.000 -2.126) 2.126 2.722 ( 0.000 0.000 2.331) 2.331 2.840 ( 0.000 0.000 -0.645) 0.645 3.200 ( 0.000 0.000 -1.941) 1.941 3.244 ( 0.000 0.000 -1.836) 1.836 3.780 ( 0.000 0.000 -4.816) 4.816 3.869 ( 0.000 0.000 -4.758) 4.758 4.078 ( 0.000 0.000 -3.622) 3.622 4.098 ( 0.000 0.000 -4.138) 4.138 4.483 ( 0.000 0.000 5.357) 5.357 4.494 ( 0.000 0.000 4.470) 4.470 4.594 ( 0.000 0.000 2.511) 2.511 4.600 ( 0.000 0.000 2.242) 2.242 4.691 ( 0.000 0.000 3.038) 3.038 4.708 ( 0.000 0.000 1.163) 1.163 4.729 ( 0.000 0.000 0.426) 0.426 4.873 ( 0.000 0.000 -0.291) 0.291 5.058 ( 0.000 0.000 -0.225) 0.225 5.079 ( 0.000 0.000 -0.312) 0.312 5.157 ( 0.000 0.000 -1.742) 1.742 5.176 ( 0.000 0.000 -0.839) 0.839 5.593 ( 0.000 0.000 8.445) 8.445 5.601 ( 0.000 0.000 9.002) 9.002 5.602 ( 0.000 0.000 8.109) 8.109 5.606 ( 0.000 0.000 7.912) 7.912 5.901 ( 0.000 0.000 -1.633) 1.633 5.956 ( 0.000 0.000 -0.900) 0.900 5.961 ( 0.000 0.000 -1.285) 1.285 5.981 ( 0.000 0.000 -1.108) 1.108 6.214 ( 0.000 0.000 -3.950) 3.950 6.292 ( 0.000 0.000 -4.978) 4.978 6.321 ( 0.000 0.000 0.682) 0.682 6.338 ( 0.000 0.000 -2.283) 2.283 6.369 ( 0.000 0.000 -2.791) 2.791 6.409 ( 0.000 0.000 -0.396) 0.396 6.664 ( 0.000 0.000 -2.297) 2.297 6.696 ( 0.000 0.000 0.858) 0.858 6.723 ( 0.000 0.000 1.064) 1.064 6.777 ( 0.000 0.000 -3.028) 3.028 6.918 ( 0.000 0.000 -1.791) 1.791 6.936 ( 0.000 0.000 -1.432) 1.432 6.941 ( 0.000 0.000 -1.918) 1.918 6.957 ( 0.000 0.000 -1.991) 1.991 7.028 ( 0.000 0.000 -1.694) 1.694 7.101 ( 0.000 0.000 -1.971) 1.971 7.313 ( 0.000 0.000 1.189) 1.189 7.324 ( 0.000 0.000 -0.245) 0.245 7.415 ( 0.000 0.000 0.499) 0.499 7.419 ( 0.000 0.000 -0.088) 0.088 7.590 ( 0.000 0.000 -2.424) 2.424 7.598 ( 0.000 0.000 -2.797) 2.797 7.600 ( 0.000 0.000 -2.256) 2.256 7.615 ( 0.000 0.000 -1.631) 1.631 7.814 ( 0.000 0.000 -2.001) 2.001 7.824 ( 0.000 0.000 -2.385) 2.385 7.979 ( 0.000 0.000 -2.536) 2.536 8.022 ( 0.000 0.000 -2.931) 2.931 ======================= Grid point 16 (8/48) ======================= q-point: ( 0.20 0.00 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.386 ( 12.988 0.000 8.499) 15.521 0.419 ( 16.366 0.000 7.947) 18.193 0.710 ( 2.601 0.000 25.401) 25.534 0.853 ( -1.066 0.000 6.008) 6.102 0.864 ( 4.337 0.000 28.304) 28.634 0.964 ( 8.430 0.000 8.146) 11.723 1.047 ( -1.968 0.000 25.564) 25.640 1.095 ( -4.060 0.000 12.465) 13.110 1.169 ( -5.734 0.000 7.667) 9.574 1.274 ( -1.806 0.000 9.256) 9.430 1.340 ( 6.135 0.000 2.628) 6.674 1.422 ( -6.491 0.000 -0.358) 6.501 1.434 ( -15.457 0.000 1.749) 15.556 1.732 ( -3.678 0.000 2.331) 4.355 1.954 ( 2.491 0.000 -0.691) 2.585 1.955 ( 8.658 0.000 -0.552) 8.675 2.183 ( -1.241 0.000 16.035) 16.083 2.211 ( -0.917 0.000 16.149) 16.175 2.274 ( 2.026 0.000 13.113) 13.269 2.387 ( -2.728 0.000 16.115) 16.344 2.600 ( -0.593 0.000 0.607) 0.849 2.695 ( -2.473 0.000 2.659) 3.631 2.730 ( 4.245 0.000 -2.435) 4.894 2.883 ( 4.268 0.000 -0.791) 4.341 3.172 ( -2.967 0.000 -1.886) 3.516 3.175 ( -6.994 0.000 -2.066) 7.293 3.816 ( 3.701 0.000 -4.595) 5.900 3.906 ( 3.490 0.000 -4.899) 6.015 4.056 ( -2.411 0.000 -3.755) 4.462 4.087 ( -1.420 0.000 -4.794) 5.000 4.488 ( 0.369 0.000 5.322) 5.335 4.495 ( 0.089 0.000 4.522) 4.523 4.590 ( -0.163 0.000 2.765) 2.770 4.598 ( -0.195 0.000 2.459) 2.467 4.688 ( -0.251 0.000 2.637) 2.649 4.696 ( -0.668 0.000 1.015) 1.215 4.756 ( 2.040 0.000 0.168) 2.047 4.861 ( -1.208 0.000 -0.287) 1.241 5.069 ( 1.262 0.000 -0.177) 1.274 5.094 ( 1.397 0.000 -0.395) 1.452 5.155 ( -0.412 0.000 -1.747) 1.795 5.167 ( -0.931 0.000 -0.784) 1.218 5.593 ( 0.013 0.000 8.454) 8.454 5.601 ( -0.089 0.000 8.947) 8.947 5.603 ( 0.080 0.000 8.131) 8.131 5.605 ( -0.082 0.000 7.928) 7.929 5.910 ( 0.994 0.000 -1.575) 1.862 5.959 ( 0.234 0.000 -0.923) 0.953 5.961 ( -0.053 0.000 -1.296) 1.297 5.982 ( -0.204 0.000 -1.053) 1.072 6.213 ( -0.081 0.000 -3.851) 3.852 6.255 ( -2.933 0.000 -2.948) 4.159 6.321 ( 0.056 0.000 0.620) 0.623 6.337 ( -0.067 0.000 -2.274) 2.275 6.357 ( -1.101 0.000 -1.165) 1.603 6.375 ( -1.653 0.000 0.075) 1.654 6.666 ( 0.282 0.000 -1.690) 1.714 6.703 ( 0.646 0.000 0.261) 0.696 6.718 ( -0.622 0.000 1.051) 1.222 6.761 ( -1.436 0.000 -2.877) 3.215 6.922 ( 0.411 0.000 -1.782) 1.829 6.937 ( 0.055 0.000 -1.495) 1.496 6.940 ( -0.049 0.000 -1.869) 1.869 6.953 ( -0.392 0.000 -1.923) 1.963 7.048 ( 1.895 0.000 -1.782) 2.601 7.107 ( 0.455 0.000 -1.999) 2.050 7.318 ( 0.633 0.000 0.871) 1.077 7.330 ( 0.592 0.000 -0.262) 0.647 7.409 ( -0.882 0.000 0.018) 0.883 7.415 ( -0.353 0.000 0.114) 0.371 7.591 ( -0.148 0.000 -2.546) 2.550 7.591 ( 0.000 0.000 -2.502) 2.502 7.610 ( 0.599 0.000 -2.439) 2.511 7.624 ( 0.481 0.000 -2.349) 2.398 7.812 ( -0.149 0.000 -1.987) 1.993 7.820 ( -0.393 0.000 -2.307) 2.340 7.984 ( 0.498 0.000 -2.601) 2.648 8.019 ( -0.370 0.000 -2.945) 2.968 ======================= Grid point 17 (9/48) ======================= q-point: ( 0.40 0.00 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.657 ( 13.293 0.000 5.874) 14.533 0.710 ( 11.300 0.000 5.831) 12.716 0.780 ( 5.648 0.000 16.541) 17.478 0.837 ( 1.345 0.000 10.286) 10.373 0.958 ( 4.403 0.000 22.957) 23.375 0.983 ( -6.688 0.000 15.763) 17.123 1.035 ( -5.828 0.000 10.314) 11.846 1.048 ( -3.941 0.000 10.207) 10.942 1.113 ( 3.569 0.000 11.167) 11.724 1.183 ( -4.032 0.000 2.727) 4.868 1.211 ( -5.815 0.000 14.337) 15.472 1.277 ( -7.621 0.000 2.699) 8.085 1.481 ( 8.510 0.000 3.063) 9.045 1.630 ( -7.155 0.000 2.772) 7.673 2.009 ( 2.961 0.000 -1.094) 3.157 2.039 ( 0.601 0.000 -1.005) 1.171 2.174 ( 0.344 0.000 16.527) 16.530 2.190 ( -1.175 0.000 16.456) 16.498 2.313 ( 2.153 0.000 13.249) 13.423 2.350 ( -1.754 0.000 14.810) 14.914 2.608 ( 1.509 0.000 1.744) 2.306 2.647 ( -2.521 0.000 2.734) 3.719 2.836 ( 7.546 0.000 -2.276) 7.882 2.966 ( 0.860 0.000 -1.088) 1.387 3.027 ( -4.742 0.000 -2.348) 5.292 3.095 ( -5.078 0.000 -1.656) 5.342 3.902 ( 5.144 0.000 -4.309) 6.710 3.979 ( 3.975 0.000 -5.065) 6.439 3.992 ( -4.360 0.000 -4.023) 5.932 4.045 ( -3.049 0.000 -5.071) 5.917 4.494 ( 0.234 0.000 5.094) 5.099 4.496 ( -0.010 0.000 4.727) 4.727 4.590 ( 0.098 0.000 2.938) 2.939 4.593 ( -0.237 0.000 2.848) 2.858 4.685 ( -0.079 0.000 1.822) 1.824 4.687 ( -0.323 0.000 1.202) 1.245 4.795 ( 2.119 0.000 -0.023) 2.120 4.832 ( -1.844 0.000 -0.207) 1.856 5.100 ( 1.953 0.000 -0.297) 1.976 5.122 ( 1.560 0.000 -0.642) 1.687 5.136 ( -1.679 0.000 -0.804) 1.862 5.148 ( -1.148 0.000 -0.958) 1.495 5.594 ( 0.143 0.000 8.533) 8.535 5.598 ( -0.203 0.000 8.701) 8.704 5.604 ( 0.024 0.000 8.139) 8.139 5.604 ( -0.018 0.000 8.079) 8.079 5.934 ( 1.496 0.000 -1.394) 2.045 5.957 ( -0.608 0.000 -1.363) 1.492 5.963 ( 0.226 0.000 -0.925) 0.952 5.970 ( -0.733 0.000 -0.756) 1.053 6.212 ( 0.013 0.000 -3.535) 3.535 6.219 ( -0.949 0.000 -2.894) 3.045 6.326 ( 0.493 0.000 0.589) 0.768 6.338 ( -0.871 0.000 0.192) 0.892 6.339 ( 0.380 0.000 -2.368) 2.398 6.352 ( -1.022 0.000 -1.921) 2.176 6.677 ( 0.986 0.000 -0.769) 1.250 6.700 ( -1.296 0.000 0.330) 1.338 6.717 ( 0.876 0.000 -0.688) 1.114 6.736 ( -1.182 0.000 -1.926) 2.260 6.932 ( 0.583 0.000 -1.756) 1.851 6.938 ( 0.124 0.000 -1.675) 1.680 6.939 ( -0.140 0.000 -1.721) 1.726 6.944 ( -0.528 0.000 -1.909) 1.981 7.086 ( 1.885 0.000 -1.919) 2.689 7.109 ( -0.503 0.000 -2.007) 2.069 7.333 ( 0.797 0.000 0.198) 0.821 7.340 ( 0.180 0.000 -0.267) 0.322 7.395 ( -0.295 0.000 0.314) 0.431 7.402 ( -0.798 0.000 0.291) 0.849 7.590 ( 0.054 0.000 -2.579) 2.579 7.591 ( -0.054 0.000 -2.568) 2.569 7.620 ( 0.462 0.000 -2.357) 2.402 7.626 ( -0.173 0.000 -2.355) 2.361 7.810 ( -0.009 0.000 -2.009) 2.009 7.813 ( -0.322 0.000 -2.137) 2.161 7.995 ( 0.735 0.000 -2.738) 2.835 8.009 ( -0.675 0.000 -2.868) 2.946 ======================= Grid point 20 (10/48) ======================= q-point: ( 0.00 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.430 ( 0.000 10.647 7.501) 13.023 0.499 ( 0.000 10.888 6.448) 12.654 0.682 ( 0.000 -0.538 21.352) 21.359 0.752 ( 0.000 -4.757 24.773) 25.226 0.861 ( 0.000 4.078 10.941) 11.677 0.920 ( 0.000 3.412 13.323) 13.753 1.018 ( 0.000 -5.198 16.205) 17.018 1.076 ( 0.000 -10.476 4.535) 11.415 1.151 ( 0.000 2.395 18.268) 18.424 1.214 ( 0.000 -3.055 14.325) 14.647 1.354 ( 0.000 1.127 5.549) 5.662 1.392 ( 0.000 -3.836 1.717) 4.203 1.703 ( 0.000 1.805 0.828) 1.986 1.746 ( 0.000 -2.392 1.023) 2.602 1.879 ( 0.000 7.626 -0.534) 7.645 1.965 ( 0.000 0.644 -0.455) 0.789 2.210 ( 0.000 0.709 15.780) 15.796 2.218 ( 0.000 0.465 15.041) 15.049 2.285 ( 0.000 2.386 15.199) 15.385 2.354 ( 0.000 -4.301 16.948) 17.485 2.472 ( 0.000 -6.375 0.585) 6.402 2.494 ( 0.000 -6.351 0.183) 6.353 2.956 ( 0.000 9.675 -0.976) 9.724 2.963 ( 0.000 7.071 -0.950) 7.135 3.145 ( 0.000 -4.136 -1.431) 4.376 3.180 ( 0.000 -5.527 -1.702) 5.783 3.817 ( 0.000 2.149 -5.715) 6.106 3.856 ( 0.000 -1.243 -5.064) 5.214 4.081 ( 0.000 0.281 -3.721) 3.732 4.090 ( 0.000 -0.501 -3.977) 4.009 4.484 ( 0.000 0.085 5.055) 5.056 4.489 ( 0.000 -0.351 4.605) 4.619 4.597 ( 0.000 0.225 2.711) 2.720 4.600 ( 0.000 0.001 2.389) 2.389 4.683 ( 0.000 0.104 2.212) 2.215 4.696 ( 0.000 -0.812 1.412) 1.629 4.782 ( 0.000 3.383 0.557) 3.428 4.848 ( 0.000 -2.221 -0.036) 2.221 5.069 ( 0.000 0.626 -0.636) 0.893 5.078 ( 0.000 -0.160 -0.413) 0.443 5.159 ( 0.000 0.268 -1.513) 1.537 5.169 ( 0.000 -0.536 -1.055) 1.183 5.594 ( 0.000 0.085 8.309) 8.310 5.597 ( 0.000 -0.244 8.057) 8.061 5.604 ( 0.000 0.179 8.787) 8.789 5.607 ( 0.000 -0.025 8.326) 8.326 5.925 ( 0.000 1.716 -1.459) 2.252 5.955 ( 0.000 -0.435 -1.223) 1.298 5.962 ( 0.000 0.062 -1.195) 1.196 5.968 ( 0.000 -0.823 -0.901) 1.220 6.218 ( 0.000 0.491 -3.534) 3.568 6.246 ( 0.000 -2.314 -2.621) 3.496 6.320 ( 0.000 0.091 0.062) 0.110 6.328 ( 0.000 -0.577 -1.024) 1.175 6.378 ( 0.000 0.630 -2.153) 2.243 6.391 ( 0.000 -0.610 -0.769) 0.982 6.684 ( 0.000 1.730 -2.057) 2.687 6.704 ( 0.000 0.449 0.918) 1.021 6.721 ( 0.000 -0.222 0.623) 0.661 6.743 ( 0.000 -2.467 -2.813) 3.742 6.922 ( 0.000 0.362 -1.706) 1.744 6.931 ( 0.000 -0.382 -1.536) 1.583 6.945 ( 0.000 0.327 -1.906) 1.934 6.953 ( 0.000 -0.330 -1.913) 1.941 7.052 ( 0.000 1.792 -1.752) 2.506 7.089 ( 0.000 -1.206 -1.893) 2.245 7.314 ( 0.000 0.217 0.823) 0.851 7.321 ( 0.000 -0.300 0.137) 0.330 7.417 ( 0.000 0.243 0.160) 0.292 7.422 ( 0.000 -0.033 -0.239) 0.242 7.581 ( 0.000 -0.280 -2.613) 2.628 7.586 ( 0.000 -0.636 -2.493) 2.573 7.612 ( 0.000 0.541 -2.236) 2.300 7.618 ( 0.000 0.008 -2.037) 2.037 7.819 ( 0.000 0.361 -2.065) 2.096 7.824 ( 0.000 -0.081 -2.251) 2.253 7.990 ( 0.000 0.890 -2.674) 2.819 8.011 ( 0.000 -0.882 -2.865) 2.998 ======================= Grid point 21 (11/48) ======================= q-point: ( 0.20 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.465 ( 5.504 11.729 6.410) 14.455 0.633 ( 11.288 6.228 7.499) 14.914 0.714 ( 3.418 -1.297 18.548) 18.905 0.777 ( 2.047 -5.209 19.015) 19.822 0.898 ( 2.460 2.192 12.171) 12.609 0.945 ( 1.904 0.305 8.700) 8.911 1.003 ( -0.357 -3.340 19.293) 19.584 1.043 ( -1.704 -5.077 7.143) 8.927 1.132 ( -2.311 2.012 18.310) 18.565 1.198 ( -2.245 -3.372 17.553) 18.015 1.332 ( -5.918 -1.593 2.584) 6.651 1.352 ( -1.019 -1.737 1.950) 2.803 1.636 ( -3.287 9.094 0.184) 9.671 1.793 ( 1.710 -1.928 0.517) 2.628 1.853 ( -1.529 2.600 0.536) 3.064 1.984 ( 0.473 -3.027 -0.777) 3.160 2.194 ( -0.583 1.245 16.012) 16.071 2.226 ( -0.065 0.050 16.060) 16.060 2.275 ( -0.573 0.894 14.852) 14.890 2.343 ( -1.312 -3.484 16.311) 16.731 2.501 ( 4.307 -2.469 0.489) 4.989 2.554 ( 4.790 -5.267 0.879) 7.173 2.935 ( -1.817 8.675 -1.471) 8.984 2.982 ( 1.500 6.436 -0.929) 6.673 3.106 ( -4.911 -4.905 -1.849) 7.183 3.131 ( -3.650 -4.242 -1.356) 5.758 3.845 ( 3.068 2.074 -5.049) 6.261 3.889 ( 3.140 -1.551 -5.049) 6.145 4.061 ( -2.171 0.446 -3.889) 4.476 4.075 ( -1.696 -0.782 -4.299) 4.687 4.488 ( 0.359 0.039 5.056) 5.069 4.491 ( 0.236 -0.258 4.672) 4.685 4.594 ( -0.259 0.228 2.788) 2.809 4.597 ( -0.250 -0.060 2.593) 2.605 4.684 ( 0.071 0.168 1.895) 1.904 4.694 ( -0.195 -0.495 1.489) 1.581 4.789 ( 0.717 2.506 0.218) 2.616 4.841 ( -0.722 -1.769 -0.096) 1.913 5.080 ( 1.091 0.625 -0.439) 1.332 5.090 ( 1.198 -0.308 -0.410) 1.303 5.155 ( -0.457 0.146 -1.415) 1.494 5.162 ( -0.742 -0.378 -0.950) 1.263 5.593 ( -0.001 0.077 8.228) 8.229 5.597 ( -0.038 -0.225 8.143) 8.147 5.605 ( 0.021 0.145 8.682) 8.683 5.607 ( -0.029 0.013 8.428) 8.428 5.930 ( 0.531 1.461 -1.384) 2.082 5.956 ( 0.105 -0.435 -1.240) 1.319 5.961 ( 0.001 0.077 -1.142) 1.144 5.969 ( -0.066 -0.844 -0.881) 1.221 6.215 ( -0.249 0.288 -3.522) 3.542 6.232 ( -1.206 -1.253 -2.634) 3.156 6.321 ( 0.119 0.109 0.074) 0.177 6.328 ( 0.034 -0.502 -0.946) 1.072 6.368 ( -1.031 0.574 -1.784) 2.139 6.375 ( -1.262 -0.080 -1.032) 1.632 6.684 ( 0.154 1.607 -1.692) 2.339 6.707 ( 0.315 0.203 0.556) 0.670 6.718 ( -0.345 -0.068 0.523) 0.630 6.735 ( -0.749 -1.959 -2.644) 3.375 6.925 ( 0.325 0.295 -1.710) 1.765 6.933 ( 0.153 -0.311 -1.568) 1.606 6.944 ( -0.126 0.269 -1.869) 1.892 6.950 ( -0.285 -0.248 -1.893) 1.931 7.065 ( 1.256 1.361 -1.820) 2.597 7.095 ( 0.574 -1.083 -1.933) 2.289 7.320 ( 0.653 0.234 0.569) 0.897 7.327 ( 0.617 -0.287 0.018) 0.681 7.411 ( -0.669 0.180 0.129) 0.705 7.415 ( -0.657 -0.065 0.011) 0.661 7.583 ( 0.132 -0.241 -2.731) 2.745 7.587 ( -0.003 -0.483 -2.720) 2.762 7.615 ( 0.441 0.430 -2.039) 2.130 7.622 ( 0.344 -0.155 -2.140) 2.173 7.816 ( -0.270 0.277 -2.050) 2.086 7.820 ( -0.399 -0.061 -2.202) 2.238 7.992 ( 0.274 0.717 -2.712) 2.818 8.010 ( -0.162 -0.723 -2.877) 2.971 ======================= Grid point 22 (12/48) ======================= q-point: ( 0.40 0.33 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.620 ( 10.008 3.045 4.416) 11.355 0.749 ( 0.408 -0.511 12.885) 12.901 0.791 ( -0.217 -1.590 13.260) 13.357 0.821 ( -1.766 -8.322 7.083) 11.070 0.930 ( 7.342 5.136 7.303) 11.559 0.963 ( 4.889 0.328 17.618) 18.287 1.032 ( -0.219 2.250 22.443) 22.556 1.071 ( -1.132 1.154 15.262) 15.347 1.118 ( 1.560 -1.825 10.739) 11.004 1.126 ( -0.058 -3.464 12.905) 13.362 1.201 ( -7.228 1.456 4.158) 8.465 1.270 ( -7.481 -2.198 1.110) 7.876 1.647 ( 4.198 11.483 1.507) 12.319 1.744 ( -5.285 8.863 1.419) 10.416 1.888 ( 3.797 -9.132 -0.396) 9.898 1.957 ( -3.127 -7.928 -0.718) 8.553 2.197 ( 0.761 1.809 16.590) 16.706 2.215 ( -1.001 1.422 16.751) 16.841 2.280 ( 1.199 -1.533 14.611) 14.740 2.311 ( -1.921 -2.927 15.183) 15.581 2.604 ( 5.179 0.753 1.427) 5.424 2.632 ( 2.475 -1.200 1.605) 3.185 2.907 ( 0.068 4.249 -2.174) 4.773 2.975 ( -6.295 -1.028 -1.883) 6.651 3.024 ( 1.787 1.225 -1.547) 2.662 3.073 ( -2.963 -1.934 -1.244) 3.751 3.918 ( 4.337 1.342 -4.461) 6.365 3.953 ( 3.043 -1.626 -4.665) 5.803 4.007 ( -3.025 0.894 -4.434) 5.441 4.030 ( -3.025 -1.074 -4.765) 5.745 4.494 ( 0.243 0.017 4.956) 4.962 4.495 ( 0.102 -0.083 4.810) 4.812 4.591 ( -0.047 0.062 2.944) 2.945 4.592 ( -0.218 -0.075 2.898) 2.907 4.686 ( 0.130 0.200 1.517) 1.536 4.689 ( -0.271 -0.021 1.418) 1.444 4.806 ( 1.007 0.872 -0.073) 1.334 4.825 ( -0.995 -0.654 -0.164) 1.202 5.106 ( 1.528 0.361 -0.411) 1.623 5.115 ( 1.114 -0.465 -0.513) 1.312 5.141 ( -1.005 0.252 -0.876) 1.357 5.145 ( -1.010 -0.166 -0.853) 1.333 5.594 ( 0.073 0.012 8.143) 8.143 5.596 ( -0.096 -0.132 8.165) 8.166 5.605 ( 0.036 0.110 8.581) 8.582 5.606 ( -0.045 0.050 8.598) 8.598 5.943 ( 0.814 0.674 -1.258) 1.643 5.955 ( -0.364 -0.229 -1.224) 1.297 5.962 ( 0.088 -0.058 -1.067) 1.073 5.965 ( -0.229 -0.336 -0.921) 1.007 6.211 ( -0.114 -0.006 -3.423) 3.425 6.214 ( -0.544 -0.278 -3.093) 3.153 6.326 ( 0.517 0.115 0.329) 0.623 6.331 ( 0.248 -0.293 -0.169) 0.419 6.348 ( -0.795 0.414 -1.898) 2.099 6.353 ( -1.043 -0.010 -2.017) 2.270 6.691 ( 0.639 1.173 -1.177) 1.781 6.706 ( -0.820 0.496 -0.169) 0.973 6.714 ( 0.381 -0.382 -0.424) 0.686 6.722 ( -0.548 -1.062 -1.374) 1.821 6.933 ( 0.461 0.130 -1.719) 1.785 6.936 ( 0.202 -0.137 -1.665) 1.683 6.941 ( -0.199 0.122 -1.776) 1.791 6.943 ( -0.420 -0.091 -1.857) 1.906 7.090 ( 1.183 0.391 -1.935) 2.301 7.102 ( -0.074 -0.569 -1.982) 2.063 7.334 ( 0.655 0.124 0.075) 0.671 7.338 ( 0.326 -0.179 -0.159) 0.405 7.399 ( -0.398 0.225 0.341) 0.570 7.402 ( -0.625 -0.042 0.324) 0.706 7.585 ( 0.055 -0.259 -2.808) 2.820 7.586 ( -0.079 -0.325 -2.765) 2.785 7.624 ( 0.367 0.244 -2.081) 2.127 7.627 ( 0.069 0.001 -2.106) 2.107 7.811 ( -0.137 0.099 -2.045) 2.052 7.813 ( -0.292 -0.018 -2.104) 2.125 7.999 ( 0.379 0.265 -2.783) 2.821 8.005 ( -0.326 -0.284 -2.847) 2.880 ======================= Grid point 30 (13/48) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( 0.000 0.000 17.746) 17.746 0.579 ( 0.000 0.000 17.415) 17.415 0.941 ( 0.000 0.000 3.203) 3.203 0.956 ( 0.000 0.000 7.420) 7.420 1.079 ( 0.000 0.000 9.234) 9.234 1.311 ( 0.000 0.000 6.940) 6.940 1.371 ( 0.000 0.000 7.204) 7.204 1.397 ( 0.000 0.000 -0.574) 0.574 1.487 ( 0.000 0.000 29.793) 29.793 1.585 ( 0.000 0.000 31.937) 31.937 1.663 ( 0.000 0.000 27.313) 27.313 1.700 ( 0.000 0.000 18.726) 18.726 1.737 ( 0.000 0.000 6.481) 6.481 1.824 ( 0.000 0.000 5.383) 5.383 1.850 ( 0.000 0.000 7.507) 7.507 2.026 ( 0.000 0.000 12.145) 12.145 2.479 ( 0.000 0.000 7.230) 7.230 2.552 ( 0.000 0.000 17.599) 17.599 2.584 ( 0.000 0.000 8.985) 8.985 2.621 ( 0.000 0.000 1.748) 1.748 2.652 ( 0.000 0.000 9.613) 9.613 2.810 ( 0.000 0.000 20.926) 20.926 2.826 ( 0.000 0.000 -0.620) 0.620 2.868 ( 0.000 0.000 13.456) 13.456 3.151 ( 0.000 0.000 -2.692) 2.692 3.194 ( 0.000 0.000 -3.034) 3.034 3.661 ( 0.000 0.000 -6.085) 6.085 3.740 ( 0.000 0.000 -7.586) 7.586 3.975 ( 0.000 0.000 -6.538) 6.538 3.983 ( 0.000 0.000 -7.074) 7.074 4.577 ( 0.000 0.000 2.242) 2.242 4.579 ( 0.000 0.000 2.616) 2.616 4.601 ( 0.000 0.000 -1.232) 1.232 4.602 ( 0.000 0.000 -1.422) 1.422 4.790 ( 0.000 0.000 6.674) 6.674 4.802 ( 0.000 0.000 7.487) 7.487 4.836 ( 0.000 0.000 10.001) 10.001 4.911 ( 0.000 0.000 5.098) 5.098 5.056 ( 0.000 0.000 0.311) 0.311 5.076 ( 0.000 0.000 0.225) 0.225 5.119 ( 0.000 0.000 -1.513) 1.513 5.162 ( 0.000 0.000 -0.166) 0.166 5.801 ( 0.000 0.000 9.917) 9.917 5.805 ( 0.000 0.000 10.954) 10.954 5.807 ( 0.000 0.000 5.067) 5.067 5.809 ( 0.000 0.000 11.359) 11.359 5.873 ( 0.000 0.000 4.383) 4.383 5.928 ( 0.000 0.000 -1.159) 1.159 5.929 ( 0.000 0.000 -1.736) 1.736 5.936 ( 0.000 0.000 -3.078) 3.078 6.130 ( 0.000 0.000 -3.625) 3.625 6.167 ( 0.000 0.000 -7.206) 7.206 6.271 ( 0.000 0.000 -4.313) 4.313 6.289 ( 0.000 0.000 -4.904) 4.904 6.317 ( 0.000 0.000 -1.071) 1.071 6.385 ( 0.000 0.000 -1.977) 1.977 6.603 ( 0.000 0.000 -3.473) 3.473 6.696 ( 0.000 0.000 -4.752) 4.752 6.717 ( 0.000 0.000 0.907) 0.907 6.748 ( 0.000 0.000 1.054) 1.054 6.868 ( 0.000 0.000 -2.996) 2.996 6.890 ( 0.000 0.000 -2.875) 2.875 6.893 ( 0.000 0.000 -2.853) 2.853 6.901 ( 0.000 0.000 -3.526) 3.526 6.985 ( 0.000 0.000 -2.313) 2.313 7.047 ( 0.000 0.000 -3.262) 3.262 7.309 ( 0.000 0.000 -1.731) 1.731 7.334 ( 0.000 0.000 0.242) 0.242 7.414 ( 0.000 0.000 -0.497) 0.497 7.427 ( 0.000 0.000 0.634) 0.634 7.518 ( 0.000 0.000 -4.292) 4.292 7.522 ( 0.000 0.000 -4.228) 4.228 7.535 ( 0.000 0.000 -4.004) 4.004 7.566 ( 0.000 0.000 -3.253) 3.253 7.766 ( 0.000 0.000 -2.480) 2.480 7.771 ( 0.000 0.000 -2.477) 2.477 7.913 ( 0.000 0.000 -3.714) 3.714 7.946 ( 0.000 0.000 -4.245) 4.245 ======================= Grid point 31 (14/48) ======================= q-point: ( 0.20 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( 6.353 0.000 15.293) 16.561 0.660 ( 10.505 0.000 14.795) 18.145 0.942 ( 0.278 0.000 3.512) 3.523 0.963 ( -0.131 0.000 4.983) 4.984 1.105 ( 3.578 0.000 10.380) 10.979 1.241 ( -7.698 0.000 4.134) 8.737 1.375 ( -1.671 0.000 3.638) 4.004 1.412 ( 0.835 0.000 7.241) 7.289 1.496 ( -1.235 0.000 15.906) 15.954 1.543 ( -5.526 0.000 22.156) 22.835 1.605 ( 0.774 0.000 31.023) 31.033 1.612 ( -3.396 0.000 24.821) 25.053 1.733 ( 0.455 0.000 23.037) 23.042 1.829 ( -2.084 0.000 8.166) 8.428 1.982 ( 7.736 0.000 3.668) 8.562 2.020 ( -0.088 0.000 9.806) 9.807 2.480 ( 0.318 0.000 7.073) 7.080 2.564 ( 1.232 0.000 18.434) 18.475 2.576 ( -1.160 0.000 10.691) 10.754 2.632 ( 1.166 0.000 7.110) 7.205 2.656 ( 1.200 0.000 5.094) 5.234 2.808 ( -0.046 0.000 18.904) 18.904 2.851 ( -1.221 0.000 12.266) 12.327 2.867 ( 3.672 0.000 0.912) 3.784 3.122 ( -7.224 0.000 -2.858) 7.769 3.126 ( -2.698 0.000 -2.504) 3.681 3.698 ( 3.775 0.000 -6.391) 7.422 3.775 ( 3.306 0.000 -7.655) 8.339 3.948 ( -2.697 0.000 -6.721) 7.241 3.964 ( -1.997 0.000 -7.228) 7.499 4.581 ( 0.161 0.000 2.508) 2.513 4.582 ( 0.437 0.000 2.224) 2.266 4.600 ( -0.182 0.000 -1.299) 1.312 4.601 ( -0.013 0.000 -1.164) 1.164 4.788 ( 0.030 0.000 7.387) 7.387 4.815 ( 1.114 0.000 6.552) 6.646 4.825 ( -0.964 0.000 9.562) 9.611 4.898 ( -1.277 0.000 4.948) 5.110 5.071 ( 1.391 0.000 0.601) 1.515 5.089 ( 1.249 0.000 0.228) 1.270 5.120 ( 0.034 0.000 -1.278) 1.279 5.156 ( -0.693 0.000 0.005) 0.693 5.800 ( -0.016 0.000 9.961) 9.961 5.803 ( -0.120 0.000 10.910) 10.911 5.813 ( 0.272 0.000 11.537) 11.540 5.814 ( 0.584 0.000 7.193) 7.217 5.874 ( 0.218 0.000 2.186) 2.197 5.925 ( -0.352 0.000 -1.811) 1.845 5.931 ( 0.141 0.000 -1.847) 1.852 5.938 ( 0.011 0.000 -2.791) 2.791 6.129 ( -0.062 0.000 -3.760) 3.760 6.153 ( -1.223 0.000 -6.411) 6.527 6.269 ( -0.090 0.000 -4.276) 4.277 6.285 ( -0.451 0.000 -4.778) 4.799 6.318 ( 0.090 0.000 -1.006) 1.010 6.370 ( -1.401 0.000 -1.400) 1.980 6.607 ( 0.527 0.000 -3.527) 3.566 6.681 ( -1.467 0.000 -4.491) 4.725 6.721 ( 0.460 0.000 1.030) 1.129 6.747 ( -0.147 0.000 1.162) 1.172 6.872 ( 0.384 0.000 -3.035) 3.059 6.890 ( -0.000 0.000 -2.914) 2.914 6.893 ( -0.069 0.000 -2.896) 2.897 6.898 ( -0.305 0.000 -3.453) 3.467 7.002 ( 1.590 0.000 -2.597) 3.045 7.052 ( 0.394 0.000 -3.315) 3.338 7.315 ( 0.540 0.000 -1.777) 1.857 7.333 ( -0.106 0.000 -0.100) 0.146 7.407 ( -0.556 0.000 -0.329) 0.646 7.423 ( -0.483 0.000 0.518) 0.708 7.518 ( 0.008 0.000 -4.290) 4.290 7.519 ( -0.123 0.000 -4.066) 4.068 7.543 ( 0.661 0.000 -4.033) 4.087 7.567 ( 0.038 0.000 -3.446) 3.446 7.765 ( -0.121 0.000 -2.452) 2.455 7.768 ( -0.262 0.000 -2.449) 2.463 7.916 ( 0.350 0.000 -3.782) 3.798 7.943 ( -0.314 0.000 -4.212) 4.224 ======================= Grid point 32 (15/48) ======================= q-point: ( 0.40 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.805 ( 11.087 0.000 10.274) 15.115 0.868 ( 7.997 0.000 9.044) 12.072 0.948 ( -0.742 0.000 4.010) 4.078 0.976 ( 5.940 0.000 6.411) 8.740 1.055 ( -11.095 0.000 4.205) 11.865 1.172 ( -4.170 0.000 8.364) 9.346 1.257 ( -3.742 0.000 7.273) 8.179 1.326 ( -4.087 0.000 6.379) 7.576 1.514 ( 2.003 0.000 19.424) 19.527 1.554 ( -2.648 0.000 23.748) 23.895 1.597 ( 5.525 0.000 23.126) 23.777 1.664 ( 5.099 0.000 25.211) 25.722 1.691 ( -4.343 0.000 23.677) 24.072 1.766 ( -4.976 0.000 14.974) 15.780 2.040 ( 1.947 0.000 5.441) 5.779 2.059 ( 0.826 0.000 3.533) 3.628 2.498 ( 1.718 0.000 7.517) 7.710 2.539 ( -2.499 0.000 8.891) 9.235 2.595 ( 1.939 0.000 19.038) 19.136 2.627 ( -1.354 0.000 17.472) 17.525 2.743 ( 6.800 0.000 4.917) 8.392 2.818 ( -2.127 0.000 14.977) 15.127 2.823 ( 2.563 0.000 10.299) 10.614 2.941 ( -2.927 0.000 -0.810) 3.037 2.972 ( -1.421 0.000 -2.654) 3.011 3.056 ( -4.709 0.000 -2.031) 5.129 3.786 ( 5.265 0.000 -6.817) 8.614 3.845 ( 3.955 0.000 -7.750) 8.701 3.879 ( -4.639 0.000 -6.901) 8.315 3.913 ( -3.369 0.000 -7.599) 8.313 4.585 ( 0.240 0.000 2.352) 2.364 4.588 ( 0.040 0.000 2.597) 2.597 4.598 ( 0.025 0.000 -1.486) 1.486 4.600 ( -0.101 0.000 -1.106) 1.111 4.793 ( 0.507 0.000 8.187) 8.203 4.807 ( -0.920 0.000 8.889) 8.937 4.840 ( 1.528 0.000 5.493) 5.702 4.870 ( -1.659 0.000 4.937) 5.208 5.099 ( 1.423 0.000 0.423) 1.485 5.114 ( 1.340 0.000 0.250) 1.363 5.117 ( -0.497 0.000 -0.599) 0.778 5.138 ( -1.179 0.000 0.331) 1.225 5.800 ( 0.043 0.000 10.404) 10.404 5.802 ( -0.077 0.000 10.678) 10.679 5.818 ( 0.288 0.000 11.984) 11.987 5.821 ( 0.078 0.000 11.156) 11.157 5.887 ( 1.220 0.000 -2.172) 2.491 5.912 ( -1.185 0.000 -2.929) 3.160 5.934 ( 0.129 0.000 -2.045) 2.049 5.936 ( -0.127 0.000 -2.250) 2.254 6.128 ( 0.014 0.000 -4.206) 4.206 6.133 ( -0.677 0.000 -5.076) 5.121 6.269 ( 0.143 0.000 -4.311) 4.313 6.275 ( -0.476 0.000 -4.516) 4.541 6.324 ( 0.664 0.000 -0.882) 1.104 6.343 ( -1.345 0.000 -0.917) 1.628 6.623 ( 1.173 0.000 -3.713) 3.894 6.650 ( -1.684 0.000 -4.054) 4.389 6.732 ( 0.614 0.000 1.260) 1.402 6.742 ( -0.461 0.000 1.327) 1.405 6.881 ( 0.540 0.000 -3.159) 3.205 6.890 ( -0.141 0.000 -3.131) 3.134 6.891 ( -0.316 0.000 -3.166) 3.182 6.891 ( -0.073 0.000 -2.969) 2.970 7.034 ( 1.620 0.000 -3.049) 3.452 7.054 ( -0.420 0.000 -3.309) 3.336 7.325 ( 0.469 0.000 -1.708) 1.772 7.331 ( -0.161 0.000 -1.000) 1.013 7.401 ( 0.080 0.000 0.132) 0.154 7.410 ( -0.746 0.000 0.392) 0.843 7.518 ( -0.001 0.000 -4.150) 4.150 7.518 ( -0.010 0.000 -4.052) 4.052 7.555 ( 0.630 0.000 -3.909) 3.959 7.564 ( -0.333 0.000 -3.711) 3.726 7.763 ( -0.053 0.000 -2.407) 2.407 7.764 ( -0.180 0.000 -2.405) 2.412 7.925 ( 0.543 0.000 -3.939) 3.976 7.935 ( -0.524 0.000 -4.103) 4.136 ======================= Grid point 35 (16/48) ======================= q-point: ( 0.00 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( 0.000 6.117 14.664) 15.889 0.699 ( 0.000 7.740 13.127) 15.239 0.908 ( 0.000 -2.036 8.297) 8.544 0.944 ( 0.000 -0.358 3.850) 3.867 1.045 ( 0.000 -1.080 6.837) 6.922 1.148 ( 0.000 -9.994 8.290) 12.985 1.369 ( 0.000 -0.709 6.724) 6.761 1.376 ( 0.000 -1.252 4.523) 4.693 1.529 ( 0.000 1.707 30.843) 30.891 1.560 ( 0.000 -1.487 32.873) 32.906 1.679 ( 0.000 0.054 15.844) 15.845 1.689 ( 0.000 0.064 19.192) 19.192 1.794 ( 0.000 5.342 13.024) 14.077 1.868 ( 0.000 0.387 14.036) 14.041 1.909 ( 0.000 4.297 4.333) 6.103 1.995 ( 0.000 -2.776 5.273) 5.959 2.431 ( 0.000 -0.897 2.242) 2.415 2.506 ( 0.000 -6.488 1.815) 6.737 2.566 ( 0.000 1.048 17.353) 17.385 2.604 ( 0.000 -2.293 14.093) 14.278 2.650 ( 0.000 4.100 19.094) 19.529 2.747 ( 0.000 -4.113 20.841) 21.243 2.941 ( 0.000 6.001 -1.045) 6.091 2.964 ( 0.000 5.293 3.641) 6.425 3.114 ( 0.000 -2.495 -1.169) 2.755 3.147 ( 0.000 -3.889 -1.027) 4.022 3.684 ( 0.000 1.787 -6.795) 7.027 3.724 ( 0.000 -1.444 -7.475) 7.613 3.976 ( 0.000 0.107 -6.605) 6.605 3.979 ( 0.000 -0.209 -6.863) 6.866 4.575 ( 0.000 -0.099 1.965) 1.968 4.575 ( 0.000 -0.180 2.307) 2.314 4.602 ( 0.000 0.112 -0.697) 0.706 4.604 ( 0.000 0.023 -1.049) 1.049 4.794 ( 0.000 0.196 7.165) 7.167 4.799 ( 0.000 -0.253 7.512) 7.516 4.858 ( 0.000 1.782 8.174) 8.366 4.896 ( 0.000 -1.312 5.900) 6.044 5.064 ( 0.000 0.534 0.224) 0.579 5.074 ( 0.000 -0.272 0.192) 0.333 5.128 ( 0.000 0.762 -1.150) 1.380 5.149 ( 0.000 -0.989 -0.500) 1.108 5.799 ( 0.000 0.008 10.453) 10.453 5.802 ( 0.000 -0.178 10.500) 10.501 5.813 ( 0.000 0.275 8.172) 8.177 5.814 ( 0.000 0.197 10.475) 10.477 5.890 ( 0.000 1.362 1.253) 1.851 5.919 ( 0.000 -0.972 -1.823) 2.066 5.930 ( 0.000 0.143 -1.283) 1.291 5.934 ( 0.000 -0.199 -1.856) 1.866 6.132 ( 0.000 0.366 -4.394) 4.410 6.150 ( 0.000 -1.138 -6.109) 6.214 6.271 ( 0.000 0.123 -4.238) 4.240 6.278 ( 0.000 -0.521 -4.195) 4.228 6.338 ( 0.000 1.347 -1.773) 2.226 6.368 ( 0.000 -1.261 -1.774) 2.176 6.621 ( 0.000 1.605 -3.690) 4.024 6.667 ( 0.000 -2.187 -4.339) 4.859 6.727 ( 0.000 0.777 0.994) 1.262 6.743 ( 0.000 -0.518 1.058) 1.177 6.874 ( 0.000 0.500 -2.964) 3.006 6.887 ( 0.000 -0.531 -2.898) 2.946 6.893 ( 0.000 0.245 -3.021) 3.031 6.898 ( 0.000 -0.213 -3.353) 3.359 7.006 ( 0.000 1.551 -2.595) 3.023 7.037 ( 0.000 -0.978 -3.061) 3.214 7.314 ( 0.000 0.408 -1.421) 1.479 7.326 ( 0.000 -0.589 -0.415) 0.720 7.418 ( 0.000 0.178 -0.250) 0.307 7.422 ( 0.000 -0.288 0.296) 0.413 7.506 ( 0.000 -0.145 -4.277) 4.279 7.514 ( 0.000 -0.585 -4.068) 4.110 7.553 ( 0.000 0.791 -3.628) 3.714 7.564 ( 0.000 -0.232 -3.370) 3.378 7.770 ( 0.000 0.237 -2.545) 2.556 7.772 ( 0.000 0.021 -2.551) 2.551 7.921 ( 0.000 0.644 -3.865) 3.918 7.937 ( 0.000 -0.708 -4.131) 4.192 ======================= Grid point 36 (17/48) ======================= q-point: ( 0.20 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.680 ( 3.377 6.717 14.026) 15.914 0.798 ( 8.763 3.738 10.908) 14.482 0.917 ( 0.219 -2.090 6.214) 6.559 0.947 ( 0.391 -0.256 4.286) 4.312 1.051 ( 0.279 -1.939 6.992) 7.261 1.121 ( -1.486 -6.429 8.956) 11.125 1.359 ( -1.932 -0.356 6.060) 6.371 1.383 ( -0.111 -2.121 6.588) 6.922 1.547 ( 1.087 1.151 29.518) 29.560 1.575 ( 0.935 -1.543 30.868) 30.921 1.619 ( -4.227 2.607 16.826) 17.544 1.645 ( -5.037 1.593 18.383) 19.127 1.750 ( 0.381 4.791 16.340) 17.032 1.855 ( -1.222 -0.031 6.805) 6.914 1.957 ( 0.824 -0.598 12.519) 12.560 2.006 ( 1.090 -2.338 4.084) 4.831 2.465 ( 3.076 0.150 3.840) 4.923 2.518 ( 1.290 -4.010 3.823) 5.689 2.580 ( 1.518 0.950 16.663) 16.759 2.612 ( 0.526 -1.788 15.551) 15.662 2.662 ( 1.638 3.120 15.894) 16.280 2.747 ( 0.463 -3.942 20.105) 20.493 2.933 ( -1.743 4.682 2.839) 5.746 2.963 ( 0.744 5.199 -0.090) 5.253 3.068 ( -5.578 -2.916 -1.151) 6.398 3.103 ( -3.309 -2.910 -0.957) 4.509 3.719 ( 3.479 1.623 -6.896) 7.892 3.757 ( 3.241 -1.499 -7.502) 8.309 3.951 ( -2.538 0.246 -6.784) 7.247 3.959 ( -2.190 -0.377 -7.010) 7.354 4.578 ( 0.333 -0.058 2.240) 2.265 4.580 ( 0.445 -0.149 2.034) 2.088 4.601 ( -0.163 0.103 -0.777) 0.801 4.602 ( -0.134 -0.005 -0.998) 1.007 4.793 ( 0.060 0.345 7.565) 7.573 4.803 ( 0.279 -0.548 7.689) 7.714 4.851 ( -0.534 1.674 7.246) 7.456 4.885 ( -1.055 -1.137 5.556) 5.769 5.077 ( 1.284 0.467 0.467) 1.444 5.087 ( 1.207 -0.282 0.299) 1.275 5.128 ( -0.071 0.647 -0.938) 1.142 5.145 ( -0.444 -0.801 -0.316) 0.969 5.796 ( -0.144 0.085 10.469) 10.470 5.804 ( -0.040 -0.459 10.674) 10.683 5.814 ( 0.254 0.483 10.554) 10.568 5.819 ( 0.456 0.091 9.535) 9.546 5.890 ( 0.125 1.307 -0.051) 1.314 5.918 ( -0.172 -0.868 -2.088) 2.268 5.930 ( 0.033 0.053 -1.498) 1.499 5.934 ( -0.048 -0.229 -2.008) 2.021 6.130 ( -0.207 0.199 -4.390) 4.399 6.142 ( -0.772 -0.774 -5.665) 5.769 6.271 ( -0.030 0.157 -4.231) 4.234 6.277 ( -0.097 -0.413 -4.262) 4.283 6.333 ( -0.437 1.082 -1.513) 1.911 6.357 ( -1.026 -0.976 -1.454) 2.029 6.622 ( 0.210 1.323 -3.713) 3.947 6.659 ( -0.754 -1.673 -4.222) 4.603 6.730 ( 0.263 0.641 1.100) 1.300 6.743 ( -0.032 -0.431 1.161) 1.239 6.877 ( 0.280 0.417 -3.008) 3.050 6.887 ( 0.065 -0.435 -2.933) 2.966 6.892 ( -0.062 0.196 -3.034) 3.041 6.896 ( -0.210 -0.142 -3.300) 3.310 7.017 ( 1.040 1.191 -2.762) 3.182 7.043 ( 0.473 -0.887 -3.131) 3.289 7.318 ( 0.414 0.289 -1.501) 1.583 7.327 ( 0.102 -0.434 -0.659) 0.795 7.412 ( -0.492 0.291 -0.103) 0.580 7.419 ( -0.409 -0.296 0.269) 0.572 7.507 ( 0.058 -0.206 -4.285) 4.291 7.513 ( -0.104 -0.556 -4.102) 4.140 7.557 ( 0.410 0.700 -3.645) 3.734 7.566 ( 0.209 -0.141 -3.460) 3.469 7.767 ( -0.227 0.168 -2.506) 2.522 7.769 ( -0.295 0.013 -2.508) 2.526 7.922 ( 0.192 0.517 -3.905) 3.943 7.936 ( -0.145 -0.575 -4.120) 4.163 ======================= Grid point 37 (18/48) ======================= q-point: ( 0.40 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.782 ( 6.998 1.886 11.328) 13.448 0.892 ( -3.199 -5.562 7.663) 9.994 0.934 ( 1.471 0.492 4.151) 4.431 0.954 ( -0.785 -1.994 4.590) 5.066 1.062 ( 7.812 6.477 8.800) 13.432 1.176 ( 5.631 -2.097 7.745) 9.803 1.271 ( -9.330 0.291 8.210) 12.431 1.304 ( -6.211 -1.277 5.925) 8.678 1.527 ( -0.058 1.249 22.437) 22.472 1.550 ( -2.255 -0.314 22.388) 22.504 1.620 ( 2.256 0.362 29.537) 29.625 1.641 ( 1.017 -1.140 26.849) 26.892 1.765 ( 2.034 6.179 12.655) 14.229 1.824 ( -2.944 4.105 6.744) 8.426 1.962 ( 1.267 -4.942 10.249) 11.448 1.999 ( -1.891 -5.308 6.287) 8.442 2.513 ( 1.955 1.163 6.836) 7.204 2.536 ( -0.153 -0.568 6.690) 6.716 2.605 ( 0.966 0.675 19.037) 19.073 2.619 ( -0.180 -0.666 18.921) 18.934 2.734 ( 6.421 1.106 11.124) 12.892 2.780 ( 2.569 -2.248 16.047) 16.406 2.882 ( -3.036 2.369 3.349) 5.103 2.928 ( -8.055 -1.789 -1.785) 8.442 2.994 ( 2.256 2.599 -1.289) 3.675 3.044 ( -3.070 -1.343 -1.338) 3.608 3.798 ( 4.752 1.079 -7.012) 8.539 3.827 ( 3.913 -1.308 -7.421) 8.491 3.888 ( -4.066 0.621 -7.120) 8.223 3.904 ( -3.581 -0.724 -7.398) 8.251 4.585 ( 0.324 0.068 2.413) 2.436 4.587 ( 0.200 -0.077 2.623) 2.632 4.597 ( -0.073 0.050 -1.445) 1.448 4.599 ( -0.187 -0.076 -1.161) 1.178 4.797 ( 0.338 0.275 8.258) 8.270 4.804 ( -0.257 -0.267 8.542) 8.550 4.849 ( 0.392 0.709 5.401) 5.462 4.864 ( -1.115 -0.520 5.069) 5.216 5.103 ( 1.252 0.288 0.440) 1.358 5.110 ( 1.008 -0.295 0.387) 1.119 5.123 ( -0.311 0.418 -0.422) 0.671 5.133 ( -0.862 -0.383 0.036) 0.944 5.796 ( 0.108 -0.031 10.682) 10.683 5.800 ( -0.262 -0.283 10.799) 10.806 5.822 ( 0.382 0.317 11.428) 11.439 5.825 ( 0.079 0.082 11.259) 11.260 5.897 ( 0.626 0.771 -2.317) 2.521 5.910 ( -0.659 -0.245 -2.782) 2.869 5.931 ( 0.067 -0.144 -1.879) 1.886 5.932 ( -0.078 -0.215 -2.054) 2.067 6.126 ( -0.096 -0.063 -4.510) 4.511 6.129 ( -0.454 -0.284 -4.933) 4.962 6.272 ( 0.149 0.185 -4.339) 4.345 6.275 ( -0.149 -0.063 -4.437) 4.440 6.327 ( 0.028 0.339 -0.992) 1.048 6.337 ( -0.952 -0.438 -1.005) 1.452 6.629 ( 0.577 0.554 -3.822) 3.905 6.643 ( -0.869 -0.552 -4.011) 4.141 6.735 ( 0.321 0.281 1.283) 1.352 6.741 ( -0.210 -0.139 1.316) 1.340 6.883 ( 0.395 0.219 -3.124) 3.157 6.888 ( 0.015 -0.187 -3.085) 3.091 6.891 ( -0.105 0.052 -3.052) 3.055 6.891 ( -0.264 0.006 -3.087) 3.098 7.037 ( 1.000 0.347 -3.055) 3.233 7.048 ( -0.074 -0.474 -3.194) 3.230 7.326 ( 0.348 0.078 -1.552) 1.593 7.329 ( 0.049 -0.141 -1.192) 1.201 7.405 ( -0.118 0.260 0.155) 0.324 7.409 ( -0.479 -0.094 0.279) 0.562 7.508 ( 0.110 -0.364 -4.244) 4.261 7.511 ( -0.152 -0.495 -4.162) 4.194 7.565 ( 0.356 0.483 -3.662) 3.711 7.568 ( -0.015 0.151 -3.599) 3.602 7.763 ( -0.130 0.044 -2.437) 2.441 7.764 ( -0.201 -0.004 -2.437) 2.445 7.927 ( 0.281 0.185 -3.990) 4.004 7.932 ( -0.254 -0.231 -4.072) 4.087 ======================= Grid point 45 (19/48) ======================= q-point: ( 0.00 0.00 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( 0.000 0.000 16.045) 16.045 0.935 ( 0.000 0.000 17.352) 17.352 1.006 ( 0.000 0.000 3.677) 3.677 1.039 ( 0.000 0.000 3.181) 3.181 1.383 ( 0.000 0.000 19.292) 19.292 1.428 ( 0.000 0.000 4.536) 4.536 1.520 ( 0.000 0.000 13.444) 13.444 1.568 ( 0.000 0.000 12.149) 12.149 1.813 ( 0.000 0.000 6.694) 6.694 1.888 ( 0.000 0.000 9.383) 9.383 1.941 ( 0.000 0.000 8.534) 8.534 1.981 ( 0.000 0.000 10.393) 10.393 2.190 ( 0.000 0.000 25.498) 25.498 2.235 ( 0.000 0.000 22.236) 22.236 2.246 ( 0.000 0.000 31.027) 31.027 2.428 ( 0.000 0.000 22.081) 22.081 2.560 ( 0.000 0.000 -0.685) 0.685 2.575 ( 0.000 0.000 4.956) 4.956 2.674 ( 0.000 0.000 4.053) 4.053 2.798 ( 0.000 0.000 1.212) 1.212 2.885 ( 0.000 0.000 11.592) 11.592 3.059 ( 0.000 0.000 19.759) 19.759 3.097 ( 0.000 0.000 -1.926) 1.926 3.119 ( 0.000 0.000 -4.457) 4.457 3.175 ( 0.000 0.000 13.015) 13.015 3.240 ( 0.000 0.000 20.522) 20.522 3.594 ( 0.000 0.000 1.110) 1.110 3.610 ( 0.000 0.000 -2.857) 2.857 3.822 ( 0.000 0.000 -8.646) 8.646 3.823 ( 0.000 0.000 -8.332) 8.332 4.559 ( 0.000 0.000 -2.725) 2.725 4.567 ( 0.000 0.000 -2.156) 2.156 4.576 ( 0.000 0.000 -1.671) 1.671 4.581 ( 0.000 0.000 -2.040) 2.040 4.949 ( 0.000 0.000 6.623) 6.623 4.952 ( 0.000 0.000 6.238) 6.238 5.049 ( 0.000 0.000 9.607) 9.607 5.058 ( 0.000 0.000 5.140) 5.140 5.098 ( 0.000 0.000 7.517) 7.517 5.103 ( 0.000 0.000 3.703) 3.703 5.134 ( 0.000 0.000 4.566) 4.566 5.199 ( 0.000 0.000 4.635) 4.635 5.750 ( 0.000 0.000 -4.650) 4.650 5.839 ( 0.000 0.000 -3.676) 3.676 5.844 ( 0.000 0.000 -4.400) 4.400 5.858 ( 0.000 0.000 -3.886) 3.886 5.927 ( 0.000 0.000 -0.052) 0.052 6.015 ( 0.000 0.000 -6.576) 6.576 6.017 ( 0.000 0.000 4.186) 4.186 6.074 ( 0.000 0.000 9.846) 9.846 6.098 ( 0.000 0.000 9.293) 9.293 6.145 ( 0.000 0.000 5.401) 5.401 6.180 ( 0.000 0.000 -2.398) 2.398 6.213 ( 0.000 0.000 0.623) 0.623 6.283 ( 0.000 0.000 -1.873) 1.873 6.336 ( 0.000 0.000 -2.485) 2.485 6.546 ( 0.000 0.000 -1.410) 1.410 6.607 ( 0.000 0.000 -3.409) 3.409 6.714 ( 0.000 0.000 -1.875) 1.875 6.738 ( 0.000 0.000 -2.621) 2.621 6.814 ( 0.000 0.000 -1.749) 1.749 6.819 ( 0.000 0.000 -4.563) 4.563 6.822 ( 0.000 0.000 -4.198) 4.198 6.843 ( 0.000 0.000 -1.408) 1.408 6.948 ( 0.000 0.000 -1.049) 1.049 6.979 ( 0.000 0.000 -3.255) 3.255 7.229 ( 0.000 0.000 -6.423) 6.423 7.273 ( 0.000 0.000 -6.730) 6.730 7.380 ( 0.000 0.000 -3.673) 3.673 7.428 ( 0.000 0.000 -1.709) 1.709 7.461 ( 0.000 0.000 -2.301) 2.301 7.462 ( 0.000 0.000 -1.288) 1.288 7.468 ( 0.000 0.000 -0.039) 0.039 7.490 ( 0.000 0.000 -3.214) 3.214 7.720 ( 0.000 0.000 -1.968) 1.968 7.734 ( 0.000 0.000 -1.158) 1.158 7.841 ( 0.000 0.000 -3.200) 3.200 7.870 ( 0.000 0.000 -2.986) 2.986 ======================= Grid point 46 (20/48) ======================= q-point: ( 0.20 0.00 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( 4.561 0.000 12.156) 12.983 0.962 ( 3.013 0.000 16.272) 16.549 1.022 ( 2.782 0.000 6.066) 6.674 1.032 ( -0.622 0.000 3.370) 3.427 1.353 ( -6.517 0.000 7.601) 10.012 1.400 ( 1.972 0.000 18.097) 18.205 1.542 ( 0.847 0.000 12.609) 12.637 1.584 ( -3.246 0.000 10.280) 10.780 1.694 ( -2.709 0.000 10.960) 11.290 1.911 ( -2.768 0.000 10.136) 10.507 1.979 ( 4.020 0.000 10.194) 10.958 1.998 ( 1.156 0.000 8.411) 8.490 2.196 ( -0.277 0.000 22.377) 22.378 2.223 ( -1.126 0.000 22.132) 22.160 2.257 ( 2.225 0.000 28.454) 28.541 2.411 ( -1.780 0.000 22.915) 22.984 2.572 ( 0.086 0.000 4.692) 4.693 2.608 ( 4.680 0.000 0.566) 4.714 2.664 ( -0.785 0.000 4.719) 4.784 2.838 ( 3.848 0.000 1.252) 4.046 2.902 ( 1.285 0.000 10.233) 10.314 3.053 ( -0.649 0.000 17.291) 17.304 3.075 ( -2.179 0.000 0.813) 2.326 3.080 ( -3.736 0.000 -0.173) 3.740 3.169 ( -0.523 0.000 13.505) 13.515 3.224 ( -1.634 0.000 19.540) 19.608 3.604 ( 1.718 0.000 -1.480) 2.268 3.644 ( 2.786 0.000 -2.997) 4.092 3.796 ( -2.592 0.000 -7.977) 8.388 3.806 ( -1.901 0.000 -8.212) 8.429 4.557 ( -0.159 0.000 -2.672) 2.677 4.563 ( -0.314 0.000 -2.310) 2.332 4.581 ( 0.437 0.000 -1.843) 1.895 4.584 ( 0.274 0.000 -1.997) 2.016 4.947 ( 0.174 0.000 6.789) 6.791 4.963 ( 0.940 0.000 6.311) 6.381 5.015 ( -2.130 0.000 7.430) 7.730 5.043 ( -1.691 0.000 7.161) 7.358 5.119 ( 1.609 0.000 5.274) 5.514 5.129 ( 1.940 0.000 5.758) 6.076 5.139 ( 0.416 0.000 4.615) 4.633 5.195 ( -0.368 0.000 4.742) 4.757 5.760 ( 1.076 0.000 -4.777) 4.897 5.831 ( -0.653 0.000 -4.346) 4.395 5.854 ( 0.831 0.000 -3.810) 3.899 5.864 ( 0.599 0.000 -3.861) 3.908 5.925 ( -0.187 0.000 -0.006) 0.187 5.984 ( -1.930 0.000 -1.286) 2.319 6.042 ( 1.312 0.000 -1.089) 1.705 6.069 ( -0.447 0.000 9.752) 9.762 6.087 ( -1.041 0.000 8.461) 8.525 6.128 ( -1.430 0.000 3.129) 3.440 6.190 ( 0.807 0.000 -0.086) 0.812 6.212 ( -0.079 0.000 0.927) 0.931 6.288 ( 0.477 0.000 -1.334) 1.417 6.330 ( -0.674 0.000 -2.051) 2.159 6.549 ( 0.389 0.000 -1.454) 1.505 6.598 ( -0.874 0.000 -2.990) 3.115 6.721 ( 0.709 0.000 -1.813) 1.947 6.741 ( 0.228 0.000 -2.487) 2.497 6.813 ( -0.076 0.000 -2.776) 2.777 6.817 ( -0.228 0.000 -4.505) 4.511 6.824 ( 0.256 0.000 -3.179) 3.190 6.843 ( -0.066 0.000 -1.332) 1.334 6.956 ( 0.791 0.000 -1.633) 1.814 6.983 ( 0.310 0.000 -3.319) 3.334 7.233 ( 0.414 0.000 -6.502) 6.515 7.268 ( -0.512 0.000 -6.698) 6.717 7.378 ( -0.079 0.000 -3.372) 3.373 7.420 ( -0.826 0.000 -1.977) 2.143 7.461 ( 0.102 0.000 -1.440) 1.443 7.466 ( -0.107 0.000 -0.276) 0.296 7.470 ( 0.583 0.000 -2.187) 2.263 7.492 ( 0.058 0.000 -2.987) 2.988 7.720 ( -0.016 0.000 -1.891) 1.891 7.731 ( -0.318 0.000 -1.221) 1.262 7.844 ( 0.291 0.000 -3.180) 3.193 7.867 ( -0.277 0.000 -3.006) 3.019 ======================= Grid point 47 (21/48) ======================= q-point: ( 0.40 0.00 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( 0.902 0.000 4.603) 4.691 1.012 ( -0.474 0.000 4.739) 4.763 1.056 ( 5.880 0.000 11.704) 13.098 1.137 ( 4.132 0.000 7.560) 8.615 1.240 ( -1.457 0.000 14.755) 14.827 1.389 ( -9.551 0.000 12.701) 15.891 1.477 ( 1.835 0.000 14.743) 14.857 1.530 ( -2.186 0.000 13.636) 13.810 1.759 ( 5.343 0.000 11.957) 13.096 1.847 ( -4.090 0.000 11.360) 12.074 2.013 ( 0.501 0.000 8.392) 8.407 2.016 ( 0.448 0.000 10.673) 10.682 2.189 ( 0.104 0.000 21.508) 21.508 2.201 ( -1.034 0.000 21.637) 21.662 2.315 ( 3.227 0.000 24.138) 24.353 2.369 ( -2.657 0.000 23.746) 23.894 2.588 ( 1.647 0.000 4.498) 4.790 2.625 ( -1.983 0.000 3.762) 4.253 2.741 ( 7.720 0.000 2.414) 8.088 2.871 ( -4.737 0.000 2.699) 5.452 2.929 ( 4.335 0.000 -0.380) 4.351 3.010 ( -3.977 0.000 -1.334) 4.194 3.032 ( -0.158 0.000 14.428) 14.429 3.046 ( -0.943 0.000 19.554) 19.576 3.165 ( 0.359 0.000 14.883) 14.887 3.188 ( -1.968 0.000 17.144) 17.256 3.658 ( 3.794 0.000 -4.628) 5.984 3.701 ( 3.241 0.000 -5.013) 5.970 3.733 ( -4.058 0.000 -6.888) 7.995 3.759 ( -2.992 0.000 -6.898) 7.519 4.555 ( 0.022 0.000 -2.665) 2.665 4.558 ( -0.231 0.000 -2.540) 2.550 4.587 ( 0.206 0.000 -1.971) 1.982 4.588 ( 0.128 0.000 -1.991) 1.995 4.957 ( 0.927 0.000 6.974) 7.036 4.981 ( -1.599 0.000 7.146) 7.323 4.984 ( 1.300 0.000 6.700) 6.825 5.011 ( -1.618 0.000 7.082) 7.264 5.140 ( 0.688 0.000 4.911) 4.959 5.145 ( 0.123 0.000 4.719) 4.720 5.163 ( 1.544 0.000 5.543) 5.754 5.185 ( -0.815 0.000 5.072) 5.137 5.786 ( 1.613 0.000 -4.990) 5.245 5.813 ( -1.260 0.000 -4.854) 5.015 5.870 ( 0.713 0.000 -3.587) 3.657 5.875 ( 0.282 0.000 -3.770) 3.781 5.926 ( 0.545 0.000 -0.067) 0.549 5.949 ( -1.767 0.000 -0.679) 1.893 6.059 ( 0.160 0.000 4.189) 4.192 6.067 ( -0.873 0.000 7.159) 7.212 6.071 ( 1.265 0.000 4.149) 4.338 6.099 ( -1.628 0.000 1.936) 2.530 6.203 ( 0.511 0.000 1.264) 1.363 6.209 ( -0.209 0.000 1.414) 1.430 6.299 ( 0.744 0.000 -0.895) 1.164 6.314 ( -0.904 0.000 -1.265) 1.554 6.561 ( 0.834 0.000 -1.659) 1.857 6.579 ( -1.101 0.000 -2.204) 2.463 6.735 ( 0.710 0.000 -1.792) 1.928 6.743 ( -0.107 0.000 -2.092) 2.095 6.811 ( -0.083 0.000 -3.942) 3.943 6.812 ( -0.190 0.000 -4.367) 4.371 6.831 ( 0.465 0.000 -1.982) 2.035 6.839 ( -0.367 0.000 -1.424) 1.470 6.973 ( 0.955 0.000 -2.668) 2.833 6.985 ( -0.210 0.000 -3.255) 3.261 7.243 ( 0.639 0.000 -6.618) 6.649 7.256 ( -0.734 0.000 -6.659) 6.699 7.383 ( 0.632 0.000 -2.867) 2.936 7.400 ( -1.143 0.000 -2.434) 2.689 7.463 ( 0.120 0.000 -1.066) 1.073 7.465 ( -0.069 0.000 -0.672) 0.676 7.481 ( 0.601 0.000 -2.494) 2.565 7.490 ( -0.295 0.000 -2.716) 2.732 7.721 ( 0.106 0.000 -1.679) 1.682 7.725 ( -0.310 0.000 -1.414) 1.447 7.851 ( 0.463 0.000 -3.126) 3.160 7.860 ( -0.455 0.000 -3.059) 3.092 ======================= Grid point 50 (22/48) ======================= q-point: ( 0.00 0.33 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( 0.000 2.660 13.683) 13.939 0.979 ( 0.000 5.088 13.215) 14.160 1.019 ( 0.000 0.848 5.616) 5.679 1.022 ( 0.000 -1.451 4.463) 4.693 1.274 ( 0.000 -2.883 14.653) 14.934 1.365 ( 0.000 -9.354 13.057) 16.062 1.520 ( 0.000 2.885 11.147) 11.514 1.555 ( 0.000 -0.959 12.127) 12.165 1.875 ( 0.000 2.643 10.401) 10.732 1.900 ( 0.000 0.349 9.549) 9.556 1.999 ( 0.000 3.218 6.420) 7.182 2.000 ( 0.000 1.835 7.782) 7.995 2.179 ( 0.000 -1.039 23.902) 23.925 2.183 ( 0.000 -1.829 25.682) 25.747 2.306 ( 0.000 2.444 26.215) 26.329 2.364 ( 0.000 -4.054 21.926) 22.298 2.486 ( 0.000 0.573 5.925) 5.953 2.561 ( 0.000 -5.918 4.450) 7.405 2.745 ( 0.000 7.197 2.845) 7.739 2.842 ( 0.000 -0.759 6.615) 6.659 2.939 ( 0.000 5.006 3.088) 5.882 3.034 ( 0.000 -2.360 8.919) 9.226 3.059 ( 0.000 -2.054 8.271) 8.523 3.072 ( 0.000 -2.824 5.479) 6.164 3.206 ( 0.000 1.876 12.029) 12.175 3.236 ( 0.000 -0.658 14.827) 14.841 3.598 ( 0.000 0.308 0.307) 0.435 3.606 ( 0.000 -0.333 -1.770) 1.801 3.822 ( 0.000 0.018 -8.531) 8.531 3.823 ( 0.000 -0.011 -8.390) 8.390 4.553 ( 0.000 -0.359 -2.367) 2.394 4.554 ( 0.000 -0.309 -2.623) 2.641 4.587 ( 0.000 0.423 -1.861) 1.909 4.590 ( 0.000 0.364 -1.651) 1.691 4.945 ( 0.000 -0.138 6.434) 6.435 4.947 ( 0.000 -0.265 6.265) 6.270 5.056 ( 0.000 0.406 8.627) 8.636 5.060 ( 0.000 0.049 6.251) 6.251 5.101 ( 0.000 0.217 6.660) 6.663 5.104 ( 0.000 0.015 4.692) 4.692 5.147 ( 0.000 1.148 4.355) 4.504 5.179 ( 0.000 -1.497 4.436) 4.681 5.773 ( 0.000 1.880 -4.516) 4.892 5.818 ( 0.000 -1.855 -4.303) 4.686 5.844 ( 0.000 0.409 -3.601) 3.624 5.854 ( 0.000 -0.432 -3.666) 3.691 5.952 ( 0.000 1.933 -1.300) 2.330 5.996 ( 0.000 -1.653 -4.505) 4.799 6.029 ( 0.000 0.975 5.031) 5.124 6.055 ( 0.000 -1.285 8.366) 8.464 6.111 ( 0.000 0.962 7.132) 7.197 6.133 ( 0.000 -0.930 5.840) 5.914 6.186 ( 0.000 0.560 -1.053) 1.193 6.202 ( 0.000 -0.755 0.207) 0.783 6.297 ( 0.000 1.102 -1.964) 2.252 6.323 ( 0.000 -1.066 -2.277) 2.514 6.559 ( 0.000 1.105 -1.739) 2.061 6.589 ( 0.000 -1.382 -2.724) 3.054 6.725 ( 0.000 0.764 -1.870) 2.019 6.737 ( 0.000 -0.239 -2.259) 2.272 6.806 ( 0.000 -0.120 -4.129) 4.131 6.812 ( 0.000 -0.612 -4.355) 4.398 6.835 ( 0.000 0.777 -2.066) 2.208 6.845 ( 0.000 -0.090 -1.432) 1.435 6.958 ( 0.000 0.785 -1.850) 2.010 6.974 ( 0.000 -0.495 -2.931) 2.973 7.234 ( 0.000 0.539 -6.562) 6.585 7.254 ( 0.000 -1.212 -6.719) 6.827 7.396 ( 0.000 1.063 -3.147) 3.322 7.417 ( 0.000 -0.800 -2.005) 2.159 7.452 ( 0.000 -0.141 -0.789) 0.801 7.456 ( 0.000 -0.412 -1.286) 1.350 7.484 ( 0.000 0.651 -1.996) 2.100 7.491 ( 0.000 -0.039 -2.742) 2.742 7.724 ( 0.000 0.315 -1.852) 1.879 7.731 ( 0.000 -0.250 -1.446) 1.468 7.848 ( 0.000 0.556 -3.110) 3.159 7.862 ( 0.000 -0.604 -3.008) 3.068 ======================= Grid point 51 (23/48) ======================= q-point: ( 0.20 0.33 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( 1.958 2.785 14.260) 14.660 1.003 ( 0.573 2.030 5.565) 5.951 1.020 ( -0.248 -0.830 4.185) 4.273 1.052 ( 4.108 0.547 10.730) 11.503 1.266 ( -0.800 -1.201 13.821) 13.896 1.361 ( 0.384 -6.544 14.356) 15.782 1.526 ( 0.064 1.879 11.573) 11.725 1.567 ( -0.280 -1.645 12.325) 12.437 1.812 ( -3.897 6.428 10.084) 12.577 1.894 ( -1.419 -1.605 9.917) 10.145 1.963 ( -0.789 1.274 9.286) 9.406 2.022 ( -0.604 -1.352 6.936) 7.092 2.171 ( -0.197 -0.897 23.674) 23.692 2.186 ( 0.224 -1.569 25.388) 25.437 2.321 ( 1.481 3.462 24.918) 25.201 2.385 ( 0.222 -2.238 24.215) 24.319 2.520 ( 4.045 -0.015 3.890) 5.612 2.578 ( 1.981 -4.663 4.124) 6.533 2.734 ( -0.806 6.524 2.102) 6.902 2.850 ( 0.189 -2.965 5.456) 6.212 2.947 ( 0.965 4.628 1.938) 5.109 3.031 ( -0.578 -2.521 3.448) 4.311 3.051 ( -0.434 -0.318 12.142) 12.154 3.068 ( -0.385 -1.273 10.143) 10.229 3.186 ( -1.939 1.288 13.312) 13.514 3.214 ( -2.252 -0.945 15.945) 16.131 3.614 ( 1.959 0.783 -1.719) 2.722 3.634 ( 2.497 -0.823 -2.526) 3.646 3.799 ( -2.442 0.182 -8.027) 8.392 3.803 ( -2.099 -0.205 -8.123) 8.392 4.553 ( -0.003 -0.179 -2.590) 2.596 4.555 ( 0.022 -0.337 -2.579) 2.601 4.588 ( 0.081 0.367 -1.881) 1.918 4.591 ( 0.077 0.233 -1.705) 1.723 4.947 ( 0.378 0.126 6.613) 6.625 4.955 ( 0.687 -0.520 6.372) 6.430 5.026 ( -1.968 0.727 7.323) 7.618 5.039 ( -1.805 -0.361 7.179) 7.411 5.124 ( 1.634 0.343 5.550) 5.796 5.129 ( 1.796 -0.087 5.742) 6.017 5.151 ( 0.323 1.030 4.489) 4.617 5.179 ( -0.086 -1.284 4.570) 4.748 5.780 ( 0.700 1.603 -4.653) 4.971 5.817 ( -0.142 -1.396 -4.495) 4.708 5.849 ( 0.543 0.167 -3.575) 3.620 5.859 ( 0.444 -0.514 -3.670) 3.732 5.948 ( -0.351 1.724 -0.917) 1.984 5.981 ( -1.307 -0.777 -2.114) 2.604 6.037 ( 0.597 0.117 3.168) 3.226 6.053 ( -0.153 -1.064 7.686) 7.761 6.100 ( -0.997 0.912 6.021) 6.171 6.120 ( -1.240 -0.743 4.354) 4.587 6.195 ( 0.707 0.385 0.366) 0.884 6.205 ( 0.294 -0.482 0.867) 1.035 6.298 ( 0.059 0.821 -1.533) 1.740 6.318 ( -0.471 -0.896 -1.876) 2.132 6.560 ( 0.200 0.939 -1.705) 1.957 6.585 ( -0.409 -1.056 -2.465) 2.712 6.729 ( 0.436 0.581 -1.849) 1.986 6.739 ( 0.191 -0.234 -2.201) 2.222 6.806 ( 0.093 -0.052 -4.217) 4.219 6.813 ( 0.056 -0.519 -4.357) 4.388 6.834 ( -0.034 0.665 -1.943) 2.054 6.844 ( -0.186 -0.125 -1.465) 1.482 6.964 ( 0.626 0.681 -2.115) 2.308 6.978 ( 0.372 -0.437 -2.974) 3.029 7.237 ( 0.300 0.427 -6.631) 6.652 7.253 ( -0.117 -0.972 -6.737) 6.808 7.391 ( -0.393 0.903 -3.023) 3.179 7.410 ( -0.694 -0.740 -2.254) 2.472 7.452 ( 0.068 -0.171 -0.773) 0.794 7.457 ( -0.003 -0.455 -1.056) 1.150 7.487 ( 0.344 0.681 -2.247) 2.373 7.494 ( 0.243 0.038 -2.675) 2.686 7.723 ( -0.114 0.240 -1.780) 1.800 7.729 ( -0.266 -0.201 -1.443) 1.481 7.849 ( 0.146 0.443 -3.117) 3.151 7.861 ( -0.140 -0.496 -3.031) 3.074 ======================= Grid point 52 (24/48) ======================= q-point: ( 0.40 0.33 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( 0.253 0.588 4.023) 4.074 1.013 ( -0.415 0.052 4.056) 4.078 1.040 ( 3.879 0.460 12.951) 13.528 1.099 ( -1.102 -3.689 9.749) 10.482 1.291 ( 5.194 4.767 13.718) 15.423 1.380 ( -0.499 -2.129 12.011) 12.208 1.494 ( -3.097 1.012 14.332) 14.698 1.514 ( -3.327 -0.990 14.758) 15.160 1.806 ( 2.551 3.691 10.952) 11.835 1.857 ( -2.403 0.131 10.711) 10.978 1.964 ( 0.828 -1.815 8.547) 8.776 1.992 ( -1.981 -3.001 8.013) 8.783 2.180 ( 0.891 0.013 23.299) 23.316 2.190 ( -0.006 -0.671 23.553) 23.562 2.340 ( 0.787 1.487 24.262) 24.320 2.364 ( -1.749 -0.598 24.262) 24.332 2.596 ( 3.133 0.816 4.380) 5.446 2.622 ( 1.095 -1.056 5.255) 5.470 2.743 ( 2.997 2.110 -0.363) 3.683 2.821 ( -3.634 -3.777 0.744) 5.294 2.977 ( 2.074 2.693 0.223) 3.406 3.011 ( -1.439 -0.380 0.263) 1.512 3.051 ( 0.502 1.419 15.659) 15.731 3.063 ( -0.322 0.835 18.149) 18.171 3.153 ( -0.957 -0.551 15.304) 15.344 3.167 ( -2.230 -1.468 16.763) 16.974 3.667 ( 3.605 0.827 -4.621) 5.918 3.689 ( 3.296 -0.931 -4.815) 5.909 3.739 ( -3.743 0.506 -6.902) 7.868 3.752 ( -3.248 -0.564 -6.881) 7.630 4.553 ( 0.050 -0.086 -2.728) 2.730 4.554 ( -0.062 -0.179 -2.692) 2.698 4.590 ( 0.115 0.184 -1.894) 1.906 4.591 ( -0.013 0.108 -1.824) 1.828 4.960 ( 0.897 0.257 6.866) 6.929 4.969 ( 0.484 -0.533 6.777) 6.815 4.997 ( -0.893 0.582 7.076) 7.156 5.007 ( -1.500 -0.349 7.089) 7.255 5.147 ( 0.825 0.536 5.094) 5.188 5.154 ( 0.151 0.626 4.665) 4.710 5.159 ( 1.102 -0.247 5.499) 5.614 5.174 ( -0.471 -0.831 4.956) 5.047 5.796 ( 0.949 0.788 -4.916) 5.068 5.811 ( -0.564 -0.353 -4.866) 4.911 5.860 ( 0.521 -0.308 -3.562) 3.613 5.865 ( 0.055 -0.612 -3.652) 3.704 5.945 ( 0.219 1.194 -0.347) 1.262 5.958 ( -1.068 0.279 -0.518) 1.219 6.046 ( 0.401 -0.464 3.965) 4.012 6.052 ( -0.098 -0.804 5.698) 5.755 6.085 ( -0.246 0.603 4.080) 4.131 6.096 ( -1.175 -0.357 3.248) 3.472 6.206 ( 0.431 0.226 1.506) 1.583 6.209 ( 0.071 -0.035 1.590) 1.592 6.300 ( 0.267 0.181 -1.038) 1.088 6.308 ( -0.562 -0.457 -1.216) 1.415 6.566 ( 0.427 0.439 -1.721) 1.827 6.575 ( -0.544 -0.313 -1.991) 2.088 6.738 ( 0.379 0.166 -1.872) 1.917 6.741 ( -0.008 -0.148 -2.029) 2.034 6.809 ( 0.192 0.036 -4.316) 4.320 6.812 ( -0.133 -0.164 -4.356) 4.361 6.835 ( 0.140 0.272 -1.730) 1.757 6.839 ( -0.262 -0.063 -1.583) 1.606 6.977 ( 0.619 0.295 -2.621) 2.710 6.983 ( 0.014 -0.183 -2.942) 2.948 7.244 ( 0.404 0.136 -6.759) 6.772 7.250 ( -0.258 -0.390 -6.792) 6.808 7.387 ( 0.103 0.354 -2.801) 2.826 7.396 ( -0.748 -0.357 -2.579) 2.708 7.454 ( 0.106 -0.311 -0.779) 0.845 7.456 ( -0.097 -0.439 -0.861) 0.971 7.494 ( 0.318 0.562 -2.481) 2.563 7.497 ( 0.017 0.284 -2.591) 2.607 7.722 ( -0.014 0.075 -1.617) 1.619 7.724 ( -0.224 -0.084 -1.483) 1.502 7.853 ( 0.232 0.149 -3.115) 3.127 7.857 ( -0.229 -0.210 -3.080) 3.096 ======================= Grid point 60 (25/48) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( 0.000 0.000 5.215) 5.215 1.121 ( 0.000 0.000 5.044) 5.044 1.164 ( 0.000 0.000 10.111) 10.111 1.247 ( 0.000 0.000 13.081) 13.081 1.587 ( 0.000 0.000 10.656) 10.656 1.799 ( 0.000 0.000 21.124) 21.124 1.819 ( 0.000 0.000 15.364) 15.364 1.837 ( 0.000 0.000 13.483) 13.483 1.954 ( 0.000 0.000 8.459) 8.459 2.097 ( 0.000 0.000 11.080) 11.080 2.116 ( 0.000 0.000 9.251) 9.251 2.208 ( 0.000 0.000 11.749) 11.749 2.449 ( 0.000 0.000 1.579) 1.579 2.523 ( 0.000 0.000 6.299) 6.299 2.624 ( 0.000 0.000 4.116) 4.116 2.697 ( 0.000 0.000 8.791) 8.791 2.781 ( 0.000 0.000 20.388) 20.388 2.798 ( 0.000 0.000 -0.312) 0.312 2.823 ( 0.000 0.000 8.856) 8.856 2.887 ( 0.000 0.000 21.260) 21.260 2.937 ( 0.000 0.000 -7.713) 7.713 3.039 ( 0.000 0.000 -2.845) 2.845 3.220 ( 0.000 0.000 16.179) 16.179 3.315 ( 0.000 0.000 6.463) 6.463 3.419 ( 0.000 0.000 14.356) 14.356 3.589 ( 0.000 0.000 12.906) 12.906 3.644 ( 0.000 0.000 -8.849) 8.849 3.649 ( 0.000 0.000 -8.252) 8.252 3.707 ( 0.000 0.000 8.254) 8.254 3.716 ( 0.000 0.000 10.430) 10.430 4.492 ( 0.000 0.000 -3.936) 3.936 4.509 ( 0.000 0.000 -3.683) 3.683 4.513 ( 0.000 0.000 -4.458) 4.458 4.520 ( 0.000 0.000 -3.808) 3.808 5.044 ( 0.000 0.000 4.775) 4.775 5.058 ( 0.000 0.000 5.554) 5.554 5.137 ( 0.000 0.000 4.990) 4.990 5.161 ( 0.000 0.000 5.571) 5.571 5.271 ( 0.000 0.000 8.479) 8.479 5.302 ( 0.000 0.000 10.116) 10.116 5.312 ( 0.000 0.000 10.953) 10.953 5.337 ( 0.000 0.000 7.580) 7.580 5.660 ( 0.000 0.000 -3.840) 3.840 5.757 ( 0.000 0.000 -3.869) 3.869 5.764 ( 0.000 0.000 -3.143) 3.143 5.770 ( 0.000 0.000 -3.780) 3.780 5.899 ( 0.000 0.000 -4.182) 4.182 5.911 ( 0.000 0.000 -0.548) 0.548 5.950 ( 0.000 0.000 -6.508) 6.508 6.045 ( 0.000 0.000 -5.546) 5.546 6.179 ( 0.000 0.000 -2.382) 2.382 6.194 ( 0.000 0.000 0.753) 0.753 6.293 ( 0.000 0.000 1.835) 1.835 6.312 ( 0.000 0.000 0.180) 0.180 6.332 ( 0.000 0.000 8.259) 8.259 6.345 ( 0.000 0.000 8.171) 8.171 6.575 ( 0.000 0.000 4.034) 4.034 6.588 ( 0.000 0.000 1.773) 1.773 6.639 ( 0.000 0.000 -4.916) 4.916 6.655 ( 0.000 0.000 -5.154) 5.154 6.722 ( 0.000 0.000 -4.853) 4.853 6.728 ( 0.000 0.000 -5.014) 5.014 6.801 ( 0.000 0.000 -0.099) 0.099 6.821 ( 0.000 0.000 -1.137) 1.137 6.929 ( 0.000 0.000 -1.299) 1.299 6.950 ( 0.000 0.000 1.111) 1.111 7.079 ( 0.000 0.000 -7.582) 7.582 7.113 ( 0.000 0.000 -7.994) 7.994 7.278 ( 0.000 0.000 -5.540) 5.540 7.327 ( 0.000 0.000 -6.621) 6.621 7.441 ( 0.000 0.000 -0.397) 0.397 7.457 ( 0.000 0.000 0.313) 0.313 7.474 ( 0.000 0.000 0.322) 0.322 7.485 ( 0.000 0.000 1.121) 1.121 7.689 ( 0.000 0.000 -1.195) 1.195 7.723 ( 0.000 0.000 -0.027) 0.027 7.789 ( 0.000 0.000 -1.911) 1.911 7.832 ( 0.000 0.000 -0.869) 0.869 ======================= Grid point 61 (26/48) ======================= q-point: ( 0.20 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( -0.102 0.000 5.464) 5.465 1.116 ( -0.484 0.000 5.126) 5.149 1.211 ( 4.288 0.000 8.697) 9.696 1.258 ( 1.158 0.000 12.432) 12.485 1.565 ( -1.744 0.000 12.716) 12.835 1.788 ( -2.089 0.000 18.120) 18.240 1.810 ( -3.479 0.000 12.913) 13.373 1.837 ( 1.307 0.000 15.609) 15.664 1.946 ( 2.518 0.000 13.991) 14.216 2.102 ( -1.279 0.000 9.241) 9.329 2.148 ( 3.228 0.000 8.750) 9.326 2.201 ( -0.821 0.000 11.435) 11.464 2.443 ( -0.248 0.000 2.283) 2.296 2.514 ( -0.836 0.000 6.782) 6.833 2.618 ( -0.619 0.000 3.550) 3.604 2.660 ( -2.614 0.000 9.302) 9.662 2.776 ( -0.386 0.000 3.387) 3.408 2.838 ( 4.438 0.000 17.644) 18.193 2.879 ( -1.022 0.000 18.215) 18.243 2.883 ( 4.452 0.000 5.321) 6.937 2.953 ( 1.275 0.000 -3.373) 3.606 3.032 ( -0.686 0.000 -0.092) 0.692 3.232 ( 1.465 0.000 14.202) 14.277 3.314 ( -0.037 0.000 6.059) 6.059 3.395 ( -2.382 0.000 11.316) 11.563 3.507 ( -6.182 0.000 3.816) 7.265 3.652 ( 0.473 0.000 -5.012) 5.034 3.692 ( 2.403 0.000 1.392) 2.777 3.695 ( -0.949 0.000 8.491) 8.544 3.721 ( 0.288 0.000 8.958) 8.962 4.490 ( -0.160 0.000 -3.945) 3.948 4.501 ( -0.550 0.000 -3.984) 4.022 4.519 ( 0.288 0.000 -4.269) 4.279 4.521 ( 0.104 0.000 -4.034) 4.036 5.054 ( 0.999 0.000 5.069) 5.166 5.064 ( 0.747 0.000 5.472) 5.523 5.124 ( -1.269 0.000 5.381) 5.528 5.151 ( -1.117 0.000 5.636) 5.746 5.281 ( 0.909 0.000 8.204) 8.254 5.305 ( 0.250 0.000 9.960) 9.963 5.317 ( 0.515 0.000 10.508) 10.520 5.334 ( -0.233 0.000 7.610) 7.614 5.668 ( 0.876 0.000 -3.926) 4.023 5.745 ( -1.009 0.000 -3.737) 3.871 5.776 ( 0.669 0.000 -3.810) 3.869 5.776 ( 0.979 0.000 -3.396) 3.534 5.895 ( -0.352 0.000 -3.798) 3.814 5.906 ( -0.485 0.000 -0.717) 0.866 5.957 ( 0.746 0.000 -6.307) 6.351 6.033 ( -1.166 0.000 -5.494) 5.616 6.164 ( -1.302 0.000 -1.868) 2.277 6.176 ( -1.597 0.000 0.478) 1.667 6.297 ( 0.433 0.000 1.706) 1.761 6.313 ( 0.086 0.000 0.308) 0.320 6.341 ( 0.680 0.000 7.918) 7.947 6.349 ( 0.268 0.000 8.137) 8.141 6.577 ( 0.301 0.000 3.858) 3.870 6.590 ( 0.129 0.000 2.248) 2.252 6.646 ( 0.672 0.000 -4.817) 4.864 6.658 ( 0.304 0.000 -5.162) 5.171 6.721 ( -0.137 0.000 -4.815) 4.817 6.725 ( -0.248 0.000 -4.948) 4.954 6.805 ( 0.460 0.000 -0.204) 0.504 6.822 ( 0.144 0.000 -1.163) 1.172 6.932 ( 0.262 0.000 -1.319) 1.345 6.947 ( -0.291 0.000 0.747) 0.802 7.082 ( 0.299 0.000 -7.629) 7.635 7.109 ( -0.375 0.000 -7.933) 7.942 7.279 ( 0.147 0.000 -5.548) 5.550 7.320 ( -0.745 0.000 -6.472) 6.515 7.446 ( 0.526 0.000 -0.300) 0.606 7.459 ( 0.251 0.000 0.293) 0.386 7.473 ( -0.121 0.000 0.346) 0.367 7.482 ( -0.362 0.000 0.882) 0.953 7.690 ( 0.207 0.000 -1.067) 1.087 7.718 ( -0.487 0.000 -0.107) 0.498 7.794 ( 0.431 0.000 -1.810) 1.860 7.828 ( -0.415 0.000 -0.969) 1.054 ======================= Grid point 62 (27/48) ======================= q-point: ( 0.40 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( 0.400 0.000 5.411) 5.426 1.105 ( -0.632 0.000 5.288) 5.326 1.283 ( 2.306 0.000 7.048) 7.415 1.285 ( 1.385 0.000 9.929) 10.026 1.561 ( 2.526 0.000 15.861) 16.061 1.663 ( -7.566 0.000 13.992) 15.906 1.818 ( 1.683 0.000 18.117) 18.195 1.845 ( -0.720 0.000 16.750) 16.766 2.018 ( 4.065 0.000 13.285) 13.893 2.074 ( -1.952 0.000 10.698) 10.875 2.179 ( 0.306 0.000 8.264) 8.270 2.184 ( -0.688 0.000 9.882) 9.906 2.456 ( 1.730 0.000 3.864) 4.234 2.492 ( -1.701 0.000 6.255) 6.482 2.607 ( -0.214 0.000 3.484) 3.491 2.620 ( -1.573 0.000 6.535) 6.721 2.795 ( 2.270 0.000 6.563) 6.945 2.844 ( -2.519 0.000 12.080) 12.340 2.918 ( 3.668 0.000 13.265) 13.763 2.958 ( 0.993 0.000 8.523) 8.580 2.967 ( 1.885 0.000 3.244) 3.752 3.012 ( -1.653 0.000 4.990) 5.257 3.280 ( 3.693 0.000 9.922) 10.587 3.322 ( 1.381 0.000 3.606) 3.861 3.343 ( -2.923 0.000 8.291) 8.791 3.391 ( -5.901 0.000 1.572) 6.107 3.662 ( 0.670 0.000 1.772) 1.894 3.677 ( -0.915 0.000 6.452) 6.517 3.720 ( 0.725 0.000 4.944) 4.997 3.725 ( 0.079 0.000 7.177) 7.178 4.489 ( 0.025 0.000 -4.013) 4.013 4.492 ( -0.366 0.000 -4.045) 4.061 4.522 ( 0.097 0.000 -4.384) 4.385 4.523 ( 0.046 0.000 -4.339) 4.339 5.074 ( 1.133 0.000 5.714) 5.825 5.089 ( 1.803 0.000 5.295) 5.593 5.098 ( -1.430 0.000 5.728) 5.904 5.123 ( -1.787 0.000 5.590) 5.868 5.297 ( 0.758 0.000 8.266) 8.301 5.307 ( -0.208 0.000 9.177) 9.179 5.326 ( 0.372 0.000 9.508) 9.516 5.330 ( -0.154 0.000 8.273) 8.275 5.691 ( 1.533 0.000 -4.046) 4.327 5.721 ( -1.554 0.000 -3.968) 4.262 5.790 ( 0.624 0.000 -3.809) 3.860 5.792 ( 0.483 0.000 -3.558) 3.591 5.890 ( -0.065 0.000 -2.698) 2.699 5.895 ( -0.576 0.000 -1.392) 1.506 5.977 ( 1.401 0.000 -5.850) 6.015 6.006 ( -1.625 0.000 -5.524) 5.758 6.144 ( -0.563 0.000 -1.049) 1.191 6.149 ( -1.044 0.000 -0.200) 1.063 6.307 ( 0.535 0.000 0.956) 1.096 6.313 ( -0.143 0.000 0.315) 0.346 6.350 ( 0.220 0.000 8.069) 8.072 6.351 ( 0.025 0.000 8.341) 8.341 6.585 ( 0.440 0.000 3.653) 3.679 6.590 ( -0.119 0.000 3.137) 3.139 6.659 ( 0.522 0.000 -4.919) 4.947 6.663 ( 0.085 0.000 -5.115) 5.116 6.718 ( -0.049 0.000 -4.748) 4.749 6.720 ( -0.230 0.000 -4.809) 4.814 6.816 ( 0.563 0.000 -0.497) 0.751 6.823 ( -0.164 0.000 -0.943) 0.958 6.937 ( 0.248 0.000 -1.092) 1.120 6.942 ( -0.260 0.000 -0.226) 0.344 7.089 ( 0.517 0.000 -7.712) 7.730 7.100 ( -0.581 0.000 -7.810) 7.831 7.286 ( 0.659 0.000 -5.713) 5.751 7.303 ( -1.026 0.000 -6.098) 6.184 7.458 ( 0.758 0.000 0.044) 0.759 7.465 ( 0.322 0.000 0.224) 0.393 7.469 ( -0.297 0.000 0.515) 0.595 7.472 ( -0.600 0.000 0.225) 0.641 7.697 ( 0.473 0.000 -0.736) 0.875 7.707 ( -0.647 0.000 -0.359) 0.740 7.804 ( 0.686 0.000 -1.547) 1.693 7.817 ( -0.678 0.000 -1.228) 1.402 ======================= Grid point 65 (28/48) ======================= q-point: ( 0.00 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( 0.000 0.321 5.295) 5.305 1.110 ( 0.000 -0.612 5.252) 5.288 1.214 ( 0.000 3.270 9.231) 9.793 1.255 ( 0.000 -0.036 11.056) 11.056 1.567 ( 0.000 -0.209 14.071) 14.073 1.645 ( 0.000 -7.512 14.087) 15.965 1.830 ( 0.000 1.688 18.401) 18.479 1.848 ( 0.000 -0.122 16.317) 16.317 2.099 ( 0.000 0.504 10.005) 10.018 2.107 ( 0.000 4.468 12.457) 13.234 2.119 ( 0.000 2.259 6.518) 6.898 2.197 ( 0.000 -1.328 11.404) 11.481 2.423 ( 0.000 -0.425 3.370) 3.397 2.474 ( 0.000 -3.754 5.484) 6.646 2.644 ( 0.000 1.266 6.118) 6.248 2.676 ( 0.000 -1.562 5.455) 5.674 2.792 ( 0.000 0.488 13.079) 13.088 2.805 ( 0.000 0.542 19.847) 19.854 2.827 ( 0.000 1.456 3.261) 3.571 2.879 ( 0.000 -1.822 4.589) 4.937 2.978 ( 0.000 3.103 0.605) 3.161 3.029 ( 0.000 -1.169 -1.146) 1.637 3.233 ( 0.000 1.232 14.548) 14.600 3.276 ( 0.000 -2.467 10.184) 10.478 3.465 ( 0.000 3.281 12.696) 13.113 3.543 ( 0.000 -3.376 12.630) 13.074 3.643 ( 0.000 0.010 -8.652) 8.652 3.646 ( 0.000 -0.209 -8.652) 8.654 3.718 ( 0.000 0.508 9.059) 9.073 3.720 ( 0.000 0.240 9.854) 9.857 4.488 ( 0.000 -0.183 -3.932) 3.936 4.492 ( 0.000 -0.624 -3.764) 3.815 4.524 ( 0.000 0.739 -4.252) 4.316 4.532 ( 0.000 0.197 -3.975) 3.980 5.045 ( 0.000 0.166 5.046) 5.049 5.052 ( 0.000 -0.414 5.428) 5.444 5.145 ( 0.000 0.564 5.103) 5.134 5.157 ( 0.000 -0.424 5.391) 5.408 5.284 ( 0.000 1.150 8.293) 8.372 5.305 ( 0.000 0.253 10.106) 10.109 5.309 ( 0.000 -0.286 10.722) 10.726 5.317 ( 0.000 -1.376 7.598) 7.721 5.688 ( 0.000 2.183 -3.483) 4.110 5.738 ( 0.000 -1.920 -3.171) 3.707 5.762 ( 0.000 0.387 -3.870) 3.889 5.770 ( 0.000 -0.233 -3.852) 3.859 5.897 ( 0.000 -0.040 -3.826) 3.826 5.900 ( 0.000 -0.395 -2.612) 2.641 5.983 ( 0.000 2.190 -5.069) 5.522 6.028 ( 0.000 -1.549 -5.307) 5.528 6.177 ( 0.000 -0.111 -1.571) 1.575 6.182 ( 0.000 -0.642 0.133) 0.656 6.294 ( 0.000 0.146 1.514) 1.521 6.301 ( 0.000 -0.539 1.033) 1.165 6.343 ( 0.000 0.462 7.809) 7.823 6.347 ( 0.000 0.088 8.140) 8.140 6.578 ( 0.000 0.290 3.535) 3.547 6.585 ( 0.000 -0.251 2.360) 2.374 6.652 ( 0.000 0.818 -4.776) 4.846 6.659 ( 0.000 0.198 -4.970) 4.974 6.711 ( 0.000 -0.503 -4.885) 4.911 6.716 ( 0.000 -0.786 -5.010) 5.071 6.815 ( 0.000 0.805 -0.683) 1.055 6.823 ( 0.000 0.049 -1.174) 1.175 6.933 ( 0.000 0.314 -0.851) 0.907 6.943 ( 0.000 -0.532 0.401) 0.666 7.084 ( 0.000 0.477 -7.410) 7.425 7.100 ( 0.000 -0.888 -7.582) 7.633 7.293 ( 0.000 1.110 -5.915) 6.018 7.317 ( 0.000 -0.868 -6.410) 6.468 7.445 ( 0.000 0.347 -0.164) 0.383 7.453 ( 0.000 -0.310 0.239) 0.391 7.477 ( 0.000 0.230 0.391) 0.454 7.482 ( 0.000 -0.219 0.838) 0.866 7.696 ( 0.000 0.625 -1.021) 1.197 7.713 ( 0.000 -0.774 -0.505) 0.924 7.801 ( 0.000 0.913 -1.465) 1.726 7.822 ( 0.000 -0.794 -1.013) 1.287 ======================= Grid point 66 (29/48) ======================= q-point: ( 0.20 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.098 ( -0.018 0.432 5.320) 5.338 1.109 ( -0.149 -0.513 5.215) 5.243 1.237 ( 2.093 1.977 9.262) 9.699 1.266 ( 1.151 -0.085 10.125) 10.190 1.563 ( 0.052 1.154 14.824) 14.869 1.653 ( 0.449 -6.641 14.008) 15.510 1.830 ( 0.254 2.106 17.611) 17.739 1.866 ( 0.598 -0.829 16.636) 16.668 2.034 ( -2.759 4.778 11.403) 12.668 2.091 ( -1.884 -0.957 9.792) 10.018 2.151 ( 1.050 0.828 9.269) 9.365 2.191 ( -0.724 -1.424 11.116) 11.230 2.442 ( 1.563 0.661 3.800) 4.162 2.482 ( 0.451 -2.412 5.521) 6.041 2.628 ( -1.009 1.352 4.958) 5.237 2.670 ( -0.811 -1.424 5.387) 5.631 2.766 ( -0.723 2.051 8.388) 8.666 2.828 ( 1.772 -1.560 16.522) 16.690 2.865 ( 0.874 0.170 13.109) 13.140 2.884 ( 1.866 -1.669 2.557) 3.578 2.990 ( 1.138 3.053 1.713) 3.681 3.033 ( 0.338 -0.608 0.951) 1.178 3.244 ( 1.338 1.108 12.616) 12.735 3.281 ( 0.685 -2.056 8.874) 9.134 3.433 ( -3.203 2.522 9.167) 10.033 3.485 ( -5.054 -1.893 6.032) 8.094 3.654 ( 0.835 0.319 -3.697) 3.804 3.670 ( 1.599 -1.059 -0.728) 2.051 3.711 ( -0.474 0.767 8.635) 8.682 3.723 ( -0.009 -0.143 8.320) 8.321 4.487 ( -0.126 -0.143 -3.976) 3.981 4.490 ( -0.167 -0.516 -3.915) 3.953 4.525 ( 0.037 0.594 -4.267) 4.309 4.531 ( -0.118 0.162 -4.095) 4.100 5.054 ( 0.937 0.076 5.238) 5.322 5.059 ( 0.781 -0.322 5.458) 5.523 5.132 ( -1.164 0.653 5.367) 5.530 5.146 ( -1.112 -0.455 5.514) 5.644 5.291 ( 0.631 0.906 8.041) 8.117 5.309 ( 0.302 0.277 9.838) 9.847 5.314 ( 0.454 -0.382 10.158) 10.176 5.318 ( 0.159 -1.019 7.963) 8.030 5.692 ( 0.448 1.873 -3.616) 4.097 5.732 ( -0.520 -1.335 -3.453) 3.738 5.767 ( 0.520 0.039 -3.816) 3.851 5.776 ( 0.513 -0.458 -3.812) 3.874 5.895 ( -0.022 0.379 -3.116) 3.139 5.906 ( 0.346 -0.372 -2.559) 2.609 5.980 ( -0.185 1.822 -5.315) 5.621 6.019 ( -0.870 -1.332 -5.316) 5.549 6.158 ( -1.578 -0.215 -0.996) 1.879 6.164 ( -1.553 -0.699 -0.373) 1.744 6.299 ( 0.483 0.193 1.426) 1.518 6.306 ( 0.360 -0.408 0.923) 1.071 6.350 ( 0.515 0.408 7.918) 7.945 6.352 ( 0.421 0.172 8.056) 8.069 6.581 ( 0.280 0.303 3.488) 3.512 6.588 ( 0.235 -0.224 2.772) 2.791 6.655 ( 0.278 0.568 -4.904) 4.945 6.661 ( 0.185 0.108 -4.991) 4.996 6.711 ( 0.075 -0.335 -4.899) 4.911 6.717 ( 0.074 -0.624 -4.966) 5.005 6.815 ( 0.042 0.576 -0.694) 0.903 6.822 ( -0.085 -0.082 -1.123) 1.129 6.936 ( 0.347 0.377 -0.819) 0.966 6.945 ( 0.164 -0.266 0.225) 0.384 7.084 ( 0.074 0.318 -7.605) 7.612 7.098 ( -0.240 -0.791 -7.688) 7.733 7.291 ( -0.133 0.920 -5.833) 5.906 7.311 ( -0.565 -0.731 -6.263) 6.331 7.448 ( 0.330 0.234 -0.024) 0.406 7.455 ( 0.190 -0.316 0.295) 0.472 7.476 ( -0.062 0.250 0.307) 0.401 7.481 ( -0.156 -0.113 0.564) 0.596 7.697 ( 0.084 0.525 -0.896) 1.042 7.710 ( -0.240 -0.613 -0.447) 0.796 7.803 ( 0.138 0.718 -1.494) 1.663 7.820 ( -0.262 -0.670 -1.105) 1.319 ======================= Grid point 67 (30/48) ======================= q-point: ( 0.40 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( 0.193 0.301 5.304) 5.316 1.104 ( -0.294 -0.103 5.256) 5.265 1.273 ( 1.518 0.052 9.388) 9.510 1.285 ( 0.367 -0.636 8.587) 8.618 1.588 ( 2.753 2.302 14.951) 15.376 1.642 ( -2.115 -1.994 13.619) 13.926 1.832 ( 0.156 1.098 18.068) 18.102 1.850 ( -1.587 -0.144 17.676) 17.747 2.032 ( 1.742 1.324 11.298) 11.508 2.061 ( -1.270 -1.029 9.938) 10.071 2.158 ( 0.140 -0.660 10.412) 10.434 2.171 ( -1.241 -1.350 10.845) 10.999 2.466 ( 0.984 0.676 4.276) 4.440 2.481 ( -0.578 -0.660 5.138) 5.212 2.625 ( 0.697 1.635 4.851) 5.166 2.647 ( -1.475 0.658 5.687) 5.912 2.780 ( 2.071 0.127 4.626) 5.070 2.824 ( -2.076 -2.165 5.853) 6.577 2.893 ( 2.287 -0.308 17.334) 17.487 2.915 ( 0.310 -2.057 13.912) 14.067 3.014 ( 1.348 2.140 2.929) 3.870 3.033 ( -0.540 0.447 3.081) 3.160 3.288 ( 3.461 0.764 8.009) 8.758 3.309 ( 2.563 -0.957 4.963) 5.667 3.363 ( -4.015 1.256 7.027) 8.190 3.385 ( -5.233 -0.619 3.835) 6.517 3.671 ( 0.889 0.722 2.652) 2.889 3.683 ( -0.263 0.109 4.758) 4.766 3.709 ( 0.418 -0.329 6.147) 6.170 3.719 ( -0.428 -0.638 6.739) 6.782 4.485 ( -0.007 -0.140 -4.089) 4.091 4.487 ( -0.174 -0.287 -4.092) 4.106 4.526 ( 0.109 0.315 -4.320) 4.333 4.529 ( -0.160 0.156 -4.281) 4.287 5.074 ( 1.142 0.099 5.683) 5.798 5.080 ( 1.115 -0.404 5.584) 5.709 5.109 ( -0.994 0.615 5.511) 5.633 5.120 ( -1.530 -0.312 5.547) 5.762 5.303 ( 0.566 0.502 7.959) 7.995 5.310 ( -0.204 0.175 8.433) 8.438 5.322 ( 0.313 -0.430 9.256) 9.271 5.323 ( 0.202 -0.338 9.437) 9.446 5.704 ( 0.794 0.969 -3.824) 4.024 5.720 ( -0.822 -0.244 -3.786) 3.882 5.778 ( 0.503 -0.456 -3.832) 3.891 5.782 ( 0.067 -0.726 -3.826) 3.895 5.900 ( 0.525 0.839 -2.332) 2.534 5.908 ( -0.224 0.350 -1.920) 1.964 5.982 ( 0.523 0.552 -5.714) 5.765 5.999 ( -1.201 -0.686 -5.490) 5.662 6.134 ( -0.661 -0.437 -0.748) 1.090 6.138 ( -1.001 -0.653 -0.667) 1.369 6.308 ( 0.374 0.088 0.966) 1.040 6.311 ( 0.090 -0.164 0.724) 0.747 6.357 ( 0.187 0.364 8.243) 8.253 6.357 ( 0.110 0.314 8.212) 8.219 6.587 ( 0.340 0.189 3.574) 3.595 6.591 ( 0.016 -0.051 3.371) 3.371 6.660 ( 0.253 0.146 -5.087) 5.095 6.663 ( -0.000 -0.026 -5.088) 5.089 6.714 ( 0.202 -0.112 -4.878) 4.884 6.717 ( -0.086 -0.270 -4.902) 4.910 6.817 ( 0.152 0.091 -0.775) 0.795 6.820 ( -0.175 -0.194 -0.958) 0.993 6.943 ( 0.352 0.437 -0.627) 0.841 6.947 ( -0.013 0.208 -0.210) 0.296 7.087 ( 0.219 -0.072 -7.915) 7.918 7.092 ( -0.326 -0.499 -7.910) 7.932 7.291 ( 0.198 0.383 -5.777) 5.793 7.299 ( -0.628 -0.281 -5.964) 6.004 7.455 ( 0.314 -0.082 0.396) 0.512 7.458 ( 0.036 -0.320 0.512) 0.604 7.476 ( 0.007 0.301 0.005) 0.301 7.477 ( -0.182 0.154 -0.004) 0.238 7.699 ( 0.231 0.229 -0.621) 0.701 7.705 ( -0.332 -0.209 -0.430) 0.582 7.807 ( 0.306 0.229 -1.475) 1.523 7.813 ( -0.378 -0.304 -1.312) 1.399 ======================= Grid point 75 (31/48) ======================= q-point: ( 0.00 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.207 ( 0.000 0.000 5.490) 5.490 1.231 ( 0.000 0.000 5.534) 5.534 1.329 ( 0.000 0.000 6.750) 6.750 1.448 ( 0.000 0.000 6.957) 6.957 1.808 ( 0.000 0.000 10.185) 10.185 2.050 ( 0.000 0.000 8.048) 8.048 2.101 ( 0.000 0.000 12.029) 12.029 2.182 ( 0.000 0.000 12.792) 12.792 2.201 ( 0.000 0.000 18.282) 18.282 2.318 ( 0.000 0.000 10.720) 10.720 2.319 ( 0.000 0.000 10.667) 10.667 2.406 ( 0.000 0.000 5.938) 5.938 2.487 ( 0.000 0.000 3.195) 3.195 2.583 ( 0.000 0.000 2.578) 2.578 2.695 ( 0.000 0.000 2.127) 2.127 2.749 ( 0.000 0.000 -6.676) 6.676 2.807 ( 0.000 0.000 -5.774) 5.774 2.813 ( 0.000 0.000 4.622) 4.622 2.815 ( 0.000 0.000 -0.815) 0.815 2.969 ( 0.000 0.000 -3.071) 3.071 3.132 ( 0.000 0.000 11.631) 11.631 3.267 ( 0.000 0.000 12.213) 12.213 3.477 ( 0.000 0.000 -6.537) 6.537 3.488 ( 0.000 0.000 -5.053) 5.053 3.549 ( 0.000 0.000 14.559) 14.559 3.551 ( 0.000 0.000 13.695) 13.695 3.632 ( 0.000 0.000 6.785) 6.785 3.768 ( 0.000 0.000 4.404) 4.404 3.861 ( 0.000 0.000 6.367) 6.367 3.894 ( 0.000 0.000 6.235) 6.235 4.405 ( 0.000 0.000 -4.449) 4.449 4.409 ( 0.000 0.000 -5.586) 5.586 4.418 ( 0.000 0.000 -5.253) 5.253 4.428 ( 0.000 0.000 -5.074) 5.074 5.178 ( 0.000 0.000 8.436) 8.436 5.204 ( 0.000 0.000 8.796) 8.796 5.268 ( 0.000 0.000 7.689) 7.689 5.305 ( 0.000 0.000 8.159) 8.159 5.383 ( 0.000 0.000 2.799) 2.799 5.439 ( 0.000 0.000 1.598) 1.598 5.490 ( 0.000 0.000 7.951) 7.951 5.501 ( 0.000 0.000 6.907) 6.907 5.614 ( 0.000 0.000 -0.063) 0.063 5.720 ( 0.000 0.000 0.995) 0.995 5.724 ( 0.000 0.000 -0.912) 0.912 5.740 ( 0.000 0.000 0.978) 0.978 5.829 ( 0.000 0.000 -4.919) 4.919 5.859 ( 0.000 0.000 0.259) 0.259 5.920 ( 0.000 0.000 1.582) 1.582 5.941 ( 0.000 0.000 -4.488) 4.488 6.125 ( 0.000 0.000 -2.463) 2.463 6.174 ( 0.000 0.000 -1.287) 1.287 6.296 ( 0.000 0.000 -1.876) 1.876 6.309 ( 0.000 0.000 0.299) 0.299 6.442 ( 0.000 0.000 2.159) 2.159 6.477 ( 0.000 0.000 4.828) 4.828 6.539 ( 0.000 0.000 -4.034) 4.034 6.544 ( 0.000 0.000 -5.489) 5.489 6.589 ( 0.000 0.000 -4.025) 4.025 6.593 ( 0.000 0.000 -4.640) 4.640 6.672 ( 0.000 0.000 0.414) 0.414 6.676 ( 0.000 0.000 0.590) 0.590 6.792 ( 0.000 0.000 -0.909) 0.909 6.797 ( 0.000 0.000 -1.169) 1.169 6.933 ( 0.000 0.000 1.294) 1.294 6.962 ( 0.000 0.000 -2.945) 2.945 6.978 ( 0.000 0.000 0.976) 0.976 6.992 ( 0.000 0.000 -3.088) 3.088 7.180 ( 0.000 0.000 -3.839) 3.839 7.205 ( 0.000 0.000 -4.756) 4.756 7.435 ( 0.000 0.000 -0.170) 0.170 7.464 ( 0.000 0.000 0.324) 0.324 7.482 ( 0.000 0.000 0.373) 0.373 7.503 ( 0.000 0.000 0.661) 0.661 7.672 ( 0.000 0.000 -0.475) 0.475 7.729 ( 0.000 0.000 0.535) 0.535 7.763 ( 0.000 0.000 -0.792) 0.792 7.827 ( 0.000 0.000 0.238) 0.238 ======================= Grid point 76 (32/48) ======================= q-point: ( 0.20 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.206 ( 0.014 0.000 5.594) 5.594 1.228 ( -0.388 0.000 5.564) 5.578 1.358 ( 2.788 0.000 6.209) 6.806 1.450 ( 0.112 0.000 6.728) 6.729 1.812 ( 0.729 0.000 10.966) 10.990 2.010 ( -4.086 0.000 8.986) 9.871 2.126 ( 2.334 0.000 12.375) 12.593 2.158 ( -0.446 0.000 15.408) 15.414 2.242 ( 2.142 0.000 14.990) 15.142 2.299 ( -1.533 0.000 10.569) 10.680 2.342 ( 2.124 0.000 10.227) 10.445 2.405 ( -0.450 0.000 6.785) 6.800 2.476 ( -0.818 0.000 2.411) 2.546 2.582 ( -0.641 0.000 3.038) 3.105 2.664 ( -1.963 0.000 -0.178) 1.971 2.754 ( 1.857 0.000 -2.983) 3.514 2.784 ( -2.790 0.000 4.628) 5.404 2.855 ( 4.226 0.000 -2.445) 4.882 2.876 ( 5.294 0.000 -5.763) 7.825 2.947 ( -2.366 0.000 -2.697) 3.588 3.124 ( -1.570 0.000 7.390) 7.555 3.232 ( -4.153 0.000 5.348) 6.771 3.449 ( -1.364 0.000 0.072) 1.366 3.477 ( -0.092 0.000 2.160) 2.162 3.528 ( -1.435 0.000 14.220) 14.292 3.558 ( -0.160 0.000 13.816) 13.817 3.687 ( 4.471 0.000 5.026) 6.727 3.795 ( 2.350 0.000 3.817) 4.482 3.849 ( -1.257 0.000 6.137) 6.265 3.887 ( -0.768 0.000 6.003) 6.052 4.402 ( -0.279 0.000 -4.546) 4.555 4.404 ( -0.426 0.000 -5.380) 5.397 4.419 ( 0.019 0.000 -5.497) 5.497 4.425 ( -0.275 0.000 -5.244) 5.252 5.190 ( 1.184 0.000 8.367) 8.450 5.208 ( 0.553 0.000 8.667) 8.684 5.257 ( -1.000 0.000 7.699) 7.764 5.295 ( -1.105 0.000 8.369) 8.442 5.390 ( 0.709 0.000 2.539) 2.636 5.435 ( -0.482 0.000 1.725) 1.792 5.493 ( 0.343 0.000 7.851) 7.858 5.503 ( 0.177 0.000 6.991) 6.993 5.620 ( 0.660 0.000 -0.277) 0.716 5.699 ( -1.465 0.000 -0.620) 1.591 5.743 ( 1.048 0.000 0.408) 1.124 5.744 ( 0.444 0.000 0.800) 0.915 5.834 ( 0.548 0.000 -4.146) 4.182 5.867 ( 0.838 0.000 -0.171) 0.855 5.911 ( -1.051 0.000 0.752) 1.293 5.933 ( -0.849 0.000 -3.666) 3.763 6.119 ( -0.536 0.000 -2.082) 2.150 6.159 ( -1.528 0.000 -1.110) 1.889 6.297 ( 0.074 0.000 -1.769) 1.770 6.307 ( -0.182 0.000 -0.020) 0.183 6.453 ( 1.008 0.000 2.440) 2.640 6.480 ( 0.205 0.000 4.682) 4.686 6.541 ( 0.141 0.000 -4.228) 4.231 6.545 ( 0.065 0.000 -5.558) 5.559 6.592 ( 0.361 0.000 -4.181) 4.197 6.595 ( 0.187 0.000 -4.747) 4.751 6.675 ( 0.321 0.000 0.585) 0.668 6.679 ( 0.248 0.000 0.736) 0.776 6.793 ( 0.117 0.000 -1.061) 1.068 6.797 ( -0.029 0.000 -1.265) 1.265 6.936 ( 0.306 0.000 1.311) 1.346 6.965 ( 0.266 0.000 -2.933) 2.945 6.971 ( -0.620 0.000 1.003) 1.179 6.990 ( -0.288 0.000 -2.996) 3.009 7.180 ( -0.001 0.000 -3.926) 3.926 7.200 ( -0.460 0.000 -4.686) 4.708 7.442 ( 0.695 0.000 -0.113) 0.704 7.467 ( 0.239 0.000 0.322) 0.401 7.480 ( -0.171 0.000 0.333) 0.374 7.498 ( -0.626 0.000 0.594) 0.863 7.677 ( 0.488 0.000 -0.345) 0.597 7.723 ( -0.650 0.000 0.472) 0.803 7.769 ( 0.659 0.000 -0.688) 0.953 7.821 ( -0.631 0.000 0.145) 0.647 ======================= Grid point 77 (33/48) ======================= q-point: ( 0.40 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( 0.368 0.000 5.654) 5.666 1.219 ( -0.536 0.000 5.625) 5.650 1.412 ( 2.655 0.000 5.597) 6.195 1.445 ( -0.876 0.000 6.035) 6.098 1.845 ( 2.995 0.000 11.899) 12.270 1.921 ( -4.945 0.000 11.054) 12.110 2.163 ( 1.019 0.000 13.853) 13.890 2.163 ( 0.573 0.000 15.079) 15.090 2.271 ( 0.928 0.000 11.886) 11.923 2.279 ( -0.463 0.000 10.480) 10.490 2.373 ( 0.830 0.000 10.301) 10.334 2.388 ( -1.079 0.000 8.251) 8.322 2.483 ( 2.097 0.000 1.371) 2.505 2.540 ( -3.399 0.000 2.310) 4.110 2.668 ( 2.182 0.000 1.632) 2.725 2.724 ( -3.445 0.000 3.748) 5.091 2.811 ( 3.943 0.000 -1.401) 4.184 2.887 ( -3.927 0.000 -1.736) 4.293 2.955 ( 6.037 0.000 -3.237) 6.850 2.985 ( 6.672 0.000 -5.621) 8.725 3.060 ( -5.053 0.000 -0.382) 5.067 3.119 ( -7.395 0.000 -3.075) 8.009 3.459 ( 1.910 0.000 9.570) 9.759 3.497 ( -1.958 0.000 13.357) 13.500 3.498 ( 2.081 0.000 9.902) 10.118 3.539 ( -1.907 0.000 12.889) 13.029 3.766 ( 3.688 0.000 5.380) 6.522 3.818 ( -2.102 0.000 5.843) 6.209 3.836 ( 1.893 0.000 3.953) 4.383 3.866 ( -1.460 0.000 5.070) 5.276 4.397 ( -0.185 0.000 -4.806) 4.809 4.398 ( -0.218 0.000 -5.127) 5.132 4.418 ( -0.002 0.000 -5.679) 5.679 4.420 ( -0.196 0.000 -5.572) 5.576 5.214 ( 1.195 0.000 8.193) 8.280 5.229 ( 1.790 0.000 8.438) 8.625 5.236 ( -1.225 0.000 7.894) 7.988 5.266 ( -1.973 0.000 8.426) 8.654 5.406 ( 0.914 0.000 2.243) 2.421 5.422 ( -0.814 0.000 1.995) 2.155 5.501 ( 0.389 0.000 7.602) 7.612 5.505 ( -0.032 0.000 7.280) 7.280 5.639 ( 1.377 0.000 -0.762) 1.574 5.668 ( -1.725 0.000 -0.980) 1.984 5.754 ( 0.453 0.000 0.409) 0.611 5.756 ( 0.273 0.000 0.279) 0.390 5.852 ( 1.445 0.000 -2.470) 2.862 5.883 ( -1.794 0.000 -0.982) 2.046 5.888 ( 1.348 0.000 -1.037) 1.701 5.913 ( -1.258 0.000 -2.043) 2.399 6.114 ( 0.199 0.000 -1.375) 1.390 6.129 ( -1.401 0.000 -0.993) 1.717 6.299 ( 0.182 0.000 -1.395) 1.407 6.303 ( -0.224 0.000 -0.733) 0.767 6.471 ( 0.812 0.000 3.301) 3.399 6.481 ( -0.246 0.000 4.192) 4.200 6.544 ( 0.178 0.000 -4.900) 4.903 6.546 ( -0.024 0.000 -5.484) 5.484 6.598 ( 0.193 0.000 -4.449) 4.453 6.599 ( 0.122 0.000 -4.701) 4.702 6.682 ( 0.285 0.000 0.878) 0.923 6.683 ( 0.148 0.000 0.933) 0.945 6.795 ( 0.094 0.000 -1.372) 1.376 6.796 ( -0.027 0.000 -1.444) 1.444 6.944 ( 0.587 0.000 1.312) 1.437 6.958 ( -0.797 0.000 1.185) 1.428 6.972 ( 0.498 0.000 -2.907) 2.949 6.982 ( -0.522 0.000 -2.922) 2.969 7.182 ( 0.277 0.000 -4.173) 4.182 7.190 ( -0.565 0.000 -4.473) 4.509 7.459 ( 1.058 0.000 0.027) 1.059 7.472 ( 0.363 0.000 0.358) 0.510 7.475 ( -0.467 0.000 0.182) 0.501 7.482 ( -0.870 0.000 0.482) 0.995 7.690 ( 0.883 0.000 -0.036) 0.884 7.707 ( -0.982 0.000 0.275) 1.020 7.786 ( 1.047 0.000 -0.421) 1.128 7.805 ( -1.030 0.000 -0.103) 1.035 ======================= Grid point 80 (34/48) ======================= q-point: ( 0.00 0.33 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( 0.000 0.376 5.551) 5.563 1.222 ( 0.000 -0.585 5.604) 5.634 1.366 ( 0.000 2.872 6.220) 6.851 1.427 ( 0.000 -2.020 6.253) 6.571 1.825 ( 0.000 1.841 11.169) 11.320 1.907 ( 0.000 -5.834 11.530) 12.921 2.171 ( 0.000 1.832 14.638) 14.753 2.200 ( 0.000 -0.473 17.227) 17.233 2.259 ( 0.000 3.106 7.145) 7.791 2.297 ( 0.000 -1.518 9.214) 9.339 2.358 ( 0.000 4.174 11.865) 12.578 2.407 ( 0.000 -0.125 7.388) 7.389 2.475 ( 0.000 -0.088 2.956) 2.958 2.540 ( 0.000 -4.209 3.910) 5.745 2.716 ( 0.000 1.605 1.253) 2.036 2.736 ( 0.000 0.262 -6.664) 6.669 2.754 ( 0.000 -1.614 2.253) 2.772 2.775 ( 0.000 -2.339 -4.976) 5.498 2.905 ( 0.000 3.460 -0.087) 3.461 2.957 ( 0.000 -1.282 -2.089) 2.451 3.176 ( 0.000 3.202 11.339) 11.783 3.242 ( 0.000 -2.267 11.833) 12.048 3.478 ( 0.000 0.144 -6.048) 6.050 3.484 ( 0.000 -0.326 -5.411) 5.421 3.547 ( 0.000 -0.145 13.484) 13.485 3.547 ( 0.000 -0.103 14.070) 14.070 3.662 ( 0.000 2.371 6.689) 7.097 3.725 ( 0.000 -2.970 5.574) 6.316 3.879 ( 0.000 0.935 5.931) 6.004 3.892 ( 0.000 -0.271 6.059) 6.065 4.399 ( 0.000 -0.166 -4.710) 4.713 4.403 ( 0.000 -0.572 -4.863) 4.897 4.424 ( 0.000 0.829 -5.431) 5.493 4.435 ( 0.000 -0.021 -5.421) 5.421 5.183 ( 0.000 0.423 8.523) 8.533 5.195 ( 0.000 -0.624 8.687) 8.709 5.278 ( 0.000 0.848 7.908) 7.953 5.297 ( 0.000 -0.700 8.206) 8.236 5.392 ( 0.000 0.829 2.249) 2.397 5.418 ( 0.000 -1.386 1.699) 2.192 5.493 ( 0.000 0.250 7.881) 7.885 5.499 ( 0.000 -0.241 7.539) 7.543 5.646 ( 0.000 2.445 -0.588) 2.515 5.700 ( 0.000 -2.018 -0.817) 2.177 5.725 ( 0.000 0.357 0.866) 0.937 5.734 ( 0.000 -0.419 0.772) 0.879 5.838 ( 0.000 0.686 -3.496) 3.563 5.853 ( 0.000 -0.544 -0.933) 1.080 5.927 ( 0.000 0.488 0.054) 0.491 5.937 ( 0.000 -0.354 -3.034) 3.054 6.133 ( 0.000 0.723 -2.091) 2.212 6.157 ( 0.000 -1.277 -1.465) 1.944 6.298 ( 0.000 0.189 -1.135) 1.150 6.305 ( 0.000 -0.342 -0.093) 0.354 6.457 ( 0.000 1.011 2.658) 2.844 6.474 ( 0.000 -0.426 4.096) 4.118 6.550 ( 0.000 0.581 -4.422) 4.460 6.550 ( 0.000 0.387 -5.259) 5.273 6.586 ( 0.000 -0.068 -4.253) 4.253 6.590 ( 0.000 -0.278 -4.513) 4.522 6.666 ( 0.000 -0.324 0.589) 0.672 6.668 ( 0.000 -0.487 0.656) 0.817 6.796 ( 0.000 0.215 -1.097) 1.118 6.798 ( 0.000 0.010 -1.191) 1.191 6.939 ( 0.000 0.457 0.850) 0.965 6.952 ( 0.000 -0.677 -0.672) 0.954 6.983 ( 0.000 0.332 -1.109) 1.158 6.990 ( 0.000 -0.210 -2.526) 2.535 7.187 ( 0.000 0.544 -4.124) 4.159 7.199 ( 0.000 -0.464 -4.574) 4.597 7.443 ( 0.000 0.595 -0.077) 0.600 7.457 ( 0.000 -0.583 0.157) 0.603 7.487 ( 0.000 0.441 0.477) 0.650 7.498 ( 0.000 -0.445 0.610) 0.755 7.682 ( 0.000 0.871 -0.383) 0.951 7.707 ( 0.000 -1.308 -0.080) 1.311 7.786 ( 0.000 1.443 -0.163) 1.452 7.815 ( 0.000 -1.022 0.150) 1.033 ======================= Grid point 81 (35/48) ======================= q-point: ( 0.20 0.33 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( 0.014 0.387 5.583) 5.596 1.221 ( -0.157 -0.468 5.584) 5.606 1.385 ( 1.794 2.146 5.991) 6.612 1.432 ( 0.447 -1.653 6.176) 6.409 1.833 ( 0.921 2.031 11.541) 11.755 1.911 ( 0.097 -5.007 11.294) 12.355 2.172 ( 0.137 1.680 14.936) 15.031 2.194 ( -0.635 0.756 14.265) 14.299 2.251 ( -0.242 1.312 10.784) 10.867 2.287 ( -1.315 -1.628 9.890) 10.109 2.364 ( 0.922 2.882 11.170) 11.572 2.406 ( -0.283 -0.236 8.199) 8.207 2.481 ( 0.352 0.823 1.851) 2.056 2.539 ( -0.552 -3.630 3.178) 4.856 2.679 ( -0.984 1.693 -0.446) 2.009 2.729 ( -0.006 -2.284 -0.522) 2.343 2.784 ( 1.858 1.371 -0.371) 2.339 2.834 ( 3.435 -2.682 -3.550) 5.621 2.904 ( 0.956 2.719 -1.582) 3.288 2.945 ( -0.670 -0.815 -2.597) 2.803 3.159 ( -2.435 2.538 6.302) 7.217 3.211 ( -3.747 -1.796 5.421) 6.830 3.453 ( -1.147 0.382 1.313) 1.784 3.466 ( -0.663 -0.735 2.691) 2.868 3.538 ( -0.654 0.678 12.878) 12.912 3.552 ( -0.107 -0.489 12.962) 12.971 3.710 ( 4.004 1.841 5.209) 6.823 3.759 ( 2.939 -2.376 4.717) 6.044 3.868 ( -1.163 0.992 5.710) 5.911 3.883 ( -0.939 -0.412 5.846) 5.935 4.397 ( -0.281 -0.187 -4.799) 4.811 4.399 ( -0.405 -0.415 -4.972) 5.006 4.424 ( -0.018 0.606 -5.462) 5.495 4.432 ( -0.307 0.040 -5.504) 5.512 5.193 ( 1.032 0.288 8.447) 8.515 5.202 ( 0.711 -0.474 8.583) 8.625 5.268 ( -1.021 0.845 7.887) 7.998 5.287 ( -1.091 -0.718 8.250) 8.353 5.398 ( 0.524 0.667 2.197) 2.355 5.418 ( -0.006 -1.099 1.785) 2.096 5.496 ( 0.288 0.223 7.801) 7.809 5.501 ( 0.184 -0.196 7.476) 7.481 5.648 ( 0.222 2.099 -0.646) 2.207 5.689 ( -0.923 -1.146 -0.838) 1.694 5.733 ( 0.569 -0.279 0.841) 1.053 5.738 ( 0.413 -0.525 0.551) 0.866 5.845 ( 0.726 0.784 -3.148) 3.325 5.860 ( 0.788 -0.544 -1.367) 1.669 5.919 ( -0.856 0.569 -0.171) 1.042 5.930 ( -0.776 -0.317 -2.567) 2.700 6.121 ( -1.002 0.406 -1.780) 2.082 6.141 ( -1.471 -1.213 -1.264) 2.288 6.300 ( 0.203 0.289 -1.109) 1.164 6.306 ( 0.115 -0.181 -0.309) 0.376 6.465 ( 0.726 0.830 2.734) 2.948 6.478 ( 0.369 -0.301 3.974) 4.002 6.550 ( 0.026 0.524 -4.559) 4.589 6.551 ( 0.072 0.391 -5.139) 5.154 6.589 ( 0.309 -0.133 -4.436) 4.448 6.592 ( 0.196 -0.276 -4.563) 4.576 6.670 ( 0.378 -0.275 0.721) 0.859 6.672 ( 0.357 -0.423 0.729) 0.915 6.795 ( -0.022 0.138 -1.164) 1.173 6.797 ( -0.073 -0.011 -1.216) 1.218 6.942 ( 0.334 0.479 0.719) 0.926 6.955 ( 0.350 -0.648 -0.823) 1.105 6.978 ( -0.578 0.402 -0.999) 1.222 6.986 ( -0.382 -0.300 -2.375) 2.424 7.186 ( -0.116 0.457 -4.167) 4.193 7.196 ( -0.346 -0.378 -4.538) 4.567 7.448 ( 0.552 0.491 -0.014) 0.739 7.460 ( 0.322 -0.510 0.197) 0.634 7.485 ( -0.263 0.365 0.403) 0.604 7.493 ( -0.485 -0.343 0.525) 0.793 7.686 ( 0.362 0.770 -0.246) 0.886 7.707 ( -0.064 -1.061 0.054) 1.065 7.786 ( 0.035 1.165 -0.254) 1.193 7.811 ( -0.467 -0.891 0.054) 1.007 ======================= Grid point 82 (36/48) ======================= q-point: ( 0.40 0.33 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( 0.180 0.220 5.599) 5.606 1.217 ( -0.258 -0.137 5.586) 5.594 1.419 ( 1.575 0.611 5.752) 5.995 1.436 ( -0.223 -0.737 5.933) 5.982 1.861 ( 2.064 1.389 11.706) 11.968 1.899 ( -1.570 -1.691 11.235) 11.470 2.176 ( 0.255 1.019 14.970) 15.007 2.183 ( -0.459 0.781 14.236) 14.265 2.254 ( 0.388 -0.520 11.206) 11.224 2.264 ( -0.840 -1.159 10.624) 10.720 2.382 ( 0.815 0.832 11.120) 11.180 2.396 ( -0.722 -0.009 9.682) 9.708 2.488 ( 0.698 0.541 0.513) 1.022 2.513 ( -1.845 -1.739 1.431) 2.911 2.696 ( 2.259 2.137 1.833) 3.610 2.734 ( -0.915 -0.285 3.119) 3.263 2.800 ( 1.516 0.266 -1.326) 2.032 2.844 ( -2.193 -2.802 -1.292) 3.786 2.970 ( 5.541 0.914 -3.734) 6.744 2.985 ( 5.243 -0.257 -4.647) 7.011 3.079 ( -5.699 1.302 -1.430) 6.018 3.106 ( -6.928 -1.037 -2.646) 7.488 3.459 ( 1.255 0.179 10.681) 10.756 3.471 ( 0.401 -0.870 11.783) 11.822 3.528 ( -0.167 1.076 11.086) 11.139 3.540 ( -1.060 -0.084 11.819) 11.867 3.780 ( 3.285 1.166 5.326) 6.366 3.808 ( 1.613 -1.055 5.203) 5.548 3.841 ( -1.182 0.666 4.883) 5.068 3.859 ( -1.680 -0.676 5.094) 5.406 4.392 ( -0.171 -0.229 -5.016) 5.024 4.392 ( -0.240 -0.286 -5.069) 5.083 4.423 ( 0.028 0.339 -5.576) 5.586 4.426 ( -0.254 0.172 -5.617) 5.625 5.215 ( 1.242 0.165 8.268) 8.362 5.221 ( 1.223 -0.371 8.363) 8.460 5.247 ( -0.988 0.659 8.028) 8.115 5.260 ( -1.672 -0.494 8.271) 8.453 5.408 ( 0.557 0.229 2.080) 2.166 5.416 ( -0.276 -0.432 1.934) 2.000 5.501 ( 0.269 0.086 7.604) 7.609 5.504 ( 0.037 -0.094 7.454) 7.455 5.656 ( 0.641 1.182 -0.799) 1.565 5.671 ( -0.973 -0.018 -0.915) 1.336 5.742 ( 0.340 -0.609 0.649) 0.953 5.744 ( 0.104 -0.764 0.451) 0.894 5.865 ( 1.381 0.871 -2.791) 3.233 5.879 ( 0.875 -0.345 -3.182) 3.318 5.898 ( -1.003 0.644 0.306) 1.231 5.910 ( -1.267 -0.313 -1.367) 1.890 6.107 ( -0.288 -0.250 -1.269) 1.325 6.115 ( -1.078 -0.869 -1.070) 1.750 6.304 ( 0.198 0.295 -0.991) 1.052 6.307 ( -0.088 0.102 -0.692) 0.705 6.477 ( 0.529 0.430 3.094) 3.169 6.482 ( -0.013 0.024 3.609) 3.609 6.551 ( 0.057 0.401 -4.761) 4.779 6.552 ( -0.024 0.341 -5.005) 5.017 6.595 ( 0.260 -0.150 -4.661) 4.670 6.596 ( 0.137 -0.207 -4.640) 4.647 6.677 ( 0.298 -0.247 0.915) 0.994 6.678 ( 0.207 -0.306 0.911) 0.983 6.795 ( 0.004 -0.004 -1.290) 1.290 6.796 ( -0.065 -0.050 -1.283) 1.286 6.951 ( 0.640 0.528 0.331) 0.894 6.964 ( -0.045 0.032 1.181) 1.182 6.965 ( -0.145 -0.103 -2.978) 2.983 6.976 ( -0.639 -0.463 -2.044) 2.191 7.185 ( 0.066 0.206 -4.289) 4.294 7.189 ( -0.352 -0.126 -4.435) 4.451 7.461 ( 0.783 0.200 0.194) 0.832 7.467 ( 0.329 -0.318 0.384) 0.597 7.478 ( -0.374 0.202 0.149) 0.451 7.482 ( -0.663 -0.093 0.295) 0.732 7.694 ( 0.546 0.393 0.048) 0.675 7.703 ( -0.372 -0.338 0.204) 0.543 7.790 ( 0.384 0.370 -0.334) 0.629 7.800 ( -0.640 -0.442 -0.173) 0.796 ======================= Grid point 90 (37/48) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( 0.000 0.000 3.528) 3.528 1.327 ( 0.000 0.000 3.568) 3.568 1.440 ( 0.000 0.000 4.162) 4.162 1.539 ( 0.000 0.000 2.469) 2.469 1.971 ( 0.000 0.000 5.734) 5.734 2.184 ( 0.000 0.000 5.028) 5.028 2.301 ( 0.000 0.000 8.250) 8.250 2.404 ( 0.000 0.000 8.766) 8.766 2.438 ( 0.000 0.000 -0.399) 0.399 2.505 ( 0.000 0.000 9.675) 9.675 2.507 ( 0.000 0.000 8.819) 8.819 2.521 ( 0.000 0.000 7.976) 7.976 2.565 ( 0.000 0.000 -5.431) 5.431 2.566 ( 0.000 0.000 3.344) 3.344 2.631 ( 0.000 0.000 -5.932) 5.932 2.726 ( 0.000 0.000 4.387) 4.387 2.759 ( 0.000 0.000 -0.374) 0.374 2.821 ( 0.000 0.000 0.606) 0.606 2.900 ( 0.000 0.000 4.502) 4.502 2.913 ( 0.000 0.000 -1.665) 1.665 3.197 ( 0.000 0.000 -4.043) 4.043 3.244 ( 0.000 0.000 -7.850) 7.850 3.441 ( 0.000 0.000 2.304) 2.304 3.559 ( 0.000 0.000 5.694) 5.694 3.721 ( 0.000 0.000 2.550) 2.550 3.769 ( 0.000 0.000 7.155) 7.155 3.782 ( 0.000 0.000 8.686) 8.686 3.804 ( 0.000 0.000 0.299) 0.299 3.956 ( 0.000 0.000 3.150) 3.150 3.963 ( 0.000 0.000 0.901) 0.901 4.305 ( 0.000 0.000 -4.340) 4.340 4.316 ( 0.000 0.000 -4.242) 4.242 4.328 ( 0.000 0.000 -2.900) 2.900 4.334 ( 0.000 0.000 -3.766) 3.766 5.352 ( 0.000 0.000 7.754) 7.754 5.365 ( 0.000 0.000 4.428) 4.428 5.378 ( 0.000 0.000 -0.271) 0.271 5.422 ( 0.000 0.000 6.772) 6.772 5.442 ( 0.000 0.000 1.722) 1.722 5.494 ( 0.000 0.000 7.542) 7.542 5.567 ( 0.000 0.000 1.309) 1.309 5.606 ( 0.000 0.000 3.371) 3.371 5.660 ( 0.000 0.000 2.436) 2.436 5.704 ( 0.000 0.000 -1.362) 1.362 5.770 ( 0.000 0.000 2.701) 2.701 5.778 ( 0.000 0.000 -0.100) 0.100 5.781 ( 0.000 0.000 2.193) 2.193 5.875 ( 0.000 0.000 -1.809) 1.809 5.892 ( 0.000 0.000 2.275) 2.275 5.963 ( 0.000 0.000 2.109) 2.109 6.082 ( 0.000 0.000 -1.841) 1.841 6.155 ( 0.000 0.000 -0.785) 0.785 6.252 ( 0.000 0.000 -2.138) 2.138 6.320 ( 0.000 0.000 0.876) 0.876 6.397 ( 0.000 0.000 -4.118) 4.118 6.436 ( 0.000 0.000 -4.390) 4.390 6.493 ( 0.000 0.000 -4.246) 4.246 6.502 ( 0.000 0.000 -3.567) 3.567 6.531 ( 0.000 0.000 1.409) 1.409 6.558 ( 0.000 0.000 2.808) 2.808 6.642 ( 0.000 0.000 -3.167) 3.167 6.652 ( 0.000 0.000 -1.949) 1.949 6.770 ( 0.000 0.000 -1.036) 1.036 6.775 ( 0.000 0.000 -0.994) 0.994 6.951 ( 0.000 0.000 0.078) 0.078 6.962 ( 0.000 0.000 1.596) 1.596 6.965 ( 0.000 0.000 -1.965) 1.965 6.986 ( 0.000 0.000 1.290) 1.290 7.135 ( 0.000 0.000 -0.681) 0.681 7.159 ( 0.000 0.000 -0.138) 0.138 7.433 ( 0.000 0.000 -0.084) 0.084 7.468 ( 0.000 0.000 0.110) 0.110 7.488 ( 0.000 0.000 0.204) 0.204 7.512 ( 0.000 0.000 0.242) 0.242 7.667 ( 0.000 0.000 -0.082) 0.082 7.740 ( 0.000 0.000 0.462) 0.462 7.754 ( 0.000 0.000 -0.198) 0.198 7.835 ( 0.000 0.000 0.360) 0.360 ======================= Grid point 91 (38/48) ======================= q-point: ( 0.20 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( 0.144 0.000 3.604) 3.607 1.323 ( -0.337 0.000 3.589) 3.604 1.460 ( 1.973 0.000 3.800) 4.281 1.539 ( -0.077 0.000 2.456) 2.457 1.985 ( 1.549 0.000 5.947) 6.145 2.156 ( -2.757 0.000 5.310) 5.983 2.332 ( 2.875 0.000 8.577) 9.046 2.400 ( -0.294 0.000 8.983) 8.988 2.452 ( 1.057 0.000 0.705) 1.270 2.500 ( -0.643 0.000 7.714) 7.741 2.504 ( -1.073 0.000 7.308) 7.386 2.533 ( 2.518 0.000 8.804) 9.157 2.549 ( -1.512 0.000 4.504) 4.751 2.582 ( 1.876 0.000 -4.208) 4.608 2.657 ( 2.456 0.000 -5.583) 6.099 2.701 ( -1.226 0.000 4.583) 4.744 2.804 ( 3.667 0.000 -1.605) 4.003 2.836 ( 1.673 0.000 0.013) 1.673 2.861 ( -3.923 0.000 3.215) 5.072 2.901 ( -1.519 0.000 -0.605) 1.635 3.113 ( -7.016 0.000 -5.411) 8.860 3.152 ( -8.189 0.000 -7.587) 11.163 3.523 ( 6.751 0.000 4.487) 8.106 3.613 ( 4.471 0.000 6.393) 7.801 3.755 ( 3.435 0.000 1.791) 3.874 3.761 ( -0.933 0.000 8.231) 8.284 3.780 ( -0.419 0.000 8.130) 8.141 3.823 ( 1.847 0.000 -0.197) 1.858 3.934 ( -2.144 0.000 2.544) 3.327 3.951 ( -1.277 0.000 0.619) 1.419 4.303 ( -0.152 0.000 -4.208) 4.210 4.315 ( -0.156 0.000 -4.282) 4.285 4.322 ( -0.577 0.000 -3.178) 3.230 4.329 ( -0.501 0.000 -3.698) 3.732 5.359 ( 0.426 0.000 6.244) 6.258 5.368 ( 0.681 0.000 5.554) 5.596 5.375 ( -0.324 0.000 0.630) 0.709 5.424 ( 0.139 0.000 6.019) 6.021 5.441 ( -0.050 0.000 1.995) 1.995 5.480 ( -1.441 0.000 7.141) 7.285 5.575 ( 0.798 0.000 1.597) 1.785 5.608 ( 0.219 0.000 3.420) 3.427 5.659 ( -0.100 0.000 2.150) 2.152 5.691 ( -1.275 0.000 -0.831) 1.522 5.766 ( 0.083 0.000 0.722) 0.727 5.781 ( -0.041 0.000 1.917) 1.917 5.797 ( 1.401 0.000 1.210) 1.851 5.868 ( -0.787 0.000 -1.407) 1.612 5.898 ( 0.643 0.000 2.232) 2.322 5.956 ( -0.736 0.000 2.082) 2.208 6.082 ( 0.095 0.000 -1.608) 1.611 6.141 ( -1.342 0.000 -0.735) 1.530 6.257 ( 0.533 0.000 -1.900) 1.974 6.311 ( -0.877 0.000 0.463) 0.992 6.406 ( 0.835 0.000 -4.131) 4.214 6.435 ( -0.112 0.000 -4.395) 4.397 6.498 ( 0.427 0.000 -4.073) 4.096 6.506 ( 0.344 0.000 -3.518) 3.535 6.534 ( 0.386 0.000 1.508) 1.557 6.557 ( -0.110 0.000 2.575) 2.578 6.644 ( 0.232 0.000 -3.192) 3.200 6.653 ( 0.016 0.000 -2.197) 2.197 6.770 ( 0.007 0.000 -1.038) 1.038 6.774 ( -0.087 0.000 -0.988) 0.992 6.955 ( 0.349 0.000 0.074) 0.357 6.965 ( 0.006 0.000 -1.606) 1.606 6.965 ( 0.242 0.000 1.605) 1.623 6.984 ( -0.216 0.000 1.341) 1.358 7.134 ( -0.147 0.000 -0.721) 0.736 7.153 ( -0.576 0.000 -0.250) 0.628 7.440 ( 0.771 0.000 -0.063) 0.774 7.471 ( 0.252 0.000 0.116) 0.278 7.485 ( -0.261 0.000 0.169) 0.311 7.506 ( -0.694 0.000 0.229) 0.731 7.674 ( 0.706 0.000 -0.005) 0.706 7.733 ( -0.757 0.000 0.430) 0.870 7.762 ( 0.833 0.000 -0.140) 0.845 7.827 ( -0.783 0.000 0.311) 0.843 ======================= Grid point 92 (39/48) ======================= q-point: ( 0.40 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( 0.377 0.000 3.664) 3.683 1.315 ( -0.480 0.000 3.637) 3.668 1.501 ( 2.117 0.000 3.089) 3.744 1.530 ( -0.970 0.000 2.585) 2.761 2.028 ( 3.091 0.000 6.169) 6.900 2.093 ( -3.753 0.000 5.886) 6.981 2.382 ( 1.826 0.000 8.548) 8.740 2.396 ( -0.196 0.000 8.409) 8.411 2.464 ( 0.797 0.000 1.499) 1.698 2.487 ( -0.980 0.000 4.626) 4.728 2.499 ( 0.232 0.000 10.060) 10.062 2.512 ( -1.683 0.000 7.993) 8.169 2.591 ( 3.198 0.000 7.423) 8.083 2.638 ( 0.825 0.000 1.388) 1.615 2.658 ( 1.986 0.000 1.196) 2.318 2.755 ( 5.775 0.000 -4.584) 7.373 2.764 ( -6.255 0.000 0.586) 6.283 2.853 ( -3.937 0.000 -0.939) 4.047 2.882 ( 4.652 0.000 -3.786) 5.998 2.885 ( 3.992 0.000 -2.246) 4.581 2.985 ( -6.375 0.000 -5.255) 8.261 2.992 ( -8.005 0.000 -7.133) 10.722 3.647 ( 6.120 0.000 7.521) 9.696 3.692 ( 3.833 0.000 7.759) 8.654 3.730 ( -2.769 0.000 9.097) 9.509 3.754 ( -2.634 0.000 8.022) 8.443 3.830 ( 4.071 0.000 1.076) 4.211 3.863 ( 2.349 0.000 -0.787) 2.477 3.888 ( -2.584 0.000 1.158) 2.832 3.914 ( -2.782 0.000 -0.134) 2.785 4.302 ( 0.219 0.000 -3.841) 3.848 4.310 ( -0.576 0.000 -3.488) 3.535 4.313 ( 0.032 0.000 -4.269) 4.269 4.318 ( -0.555 0.000 -3.965) 4.004 5.363 ( 0.180 0.000 3.647) 3.651 5.368 ( -0.367 0.000 2.207) 2.237 5.394 ( 1.813 0.000 7.017) 7.248 5.421 ( -0.689 0.000 5.727) 5.768 5.440 ( 0.047 0.000 2.938) 2.938 5.450 ( -1.335 0.000 5.639) 5.795 5.594 ( 1.175 0.000 2.247) 2.536 5.610 ( -0.288 0.000 3.280) 3.293 5.657 ( 0.027 0.000 1.231) 1.231 5.667 ( -1.078 0.000 -0.159) 1.090 5.772 ( 0.399 0.000 0.502) 0.641 5.778 ( -0.247 0.000 1.186) 1.212 5.823 ( 1.435 0.000 0.734) 1.612 5.848 ( -1.242 0.000 -0.373) 1.296 5.915 ( 1.133 0.000 2.133) 2.415 5.937 ( -1.192 0.000 2.064) 2.383 6.090 ( 0.819 0.000 -1.130) 1.396 6.113 ( -1.545 0.000 -0.789) 1.735 6.271 ( 1.005 0.000 -1.215) 1.577 6.292 ( -1.164 0.000 -0.328) 1.210 6.421 ( 0.675 0.000 -4.327) 4.380 6.430 ( -0.374 0.000 -4.413) 4.429 6.507 ( 0.474 0.000 -3.695) 3.725 6.511 ( 0.066 0.000 -3.480) 3.481 6.543 ( 0.539 0.000 1.772) 1.852 6.552 ( -0.404 0.000 2.136) 2.174 6.649 ( 0.261 0.000 -3.139) 3.150 6.652 ( -0.074 0.000 -2.757) 2.758 6.771 ( 0.034 0.000 -1.030) 1.031 6.772 ( -0.103 0.000 -1.002) 1.007 6.961 ( 0.297 0.000 -0.153) 0.334 6.965 ( -0.060 0.000 -0.805) 0.808 6.971 ( 0.407 0.000 1.615) 1.666 6.978 ( -0.376 0.000 1.489) 1.536 7.133 ( 0.176 0.000 -0.729) 0.750 7.141 ( -0.648 0.000 -0.524) 0.833 7.459 ( 1.154 0.000 -0.020) 1.154 7.477 ( -0.681 0.000 0.055) 0.684 7.477 ( 0.460 0.000 0.160) 0.487 7.489 ( -0.891 0.000 0.220) 0.918 7.692 ( 1.171 0.000 0.166) 1.183 7.714 ( -1.202 0.000 0.329) 1.246 7.783 ( 1.318 0.000 0.007) 1.318 7.807 ( -1.288 0.000 0.180) 1.300 ======================= Grid point 95 (40/48) ======================= q-point: ( 0.00 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( 0.000 0.466 3.588) 3.618 1.319 ( 0.000 -0.561 3.634) 3.677 1.466 ( 0.000 2.051 3.557) 4.106 1.515 ( 0.000 -1.965 2.708) 3.346 2.003 ( 0.000 2.907 6.290) 6.929 2.095 ( 0.000 -5.105 6.822) 8.521 2.359 ( 0.000 3.078 5.019) 5.888 2.417 ( 0.000 -1.885 1.889) 2.669 2.431 ( 0.000 1.927 8.531) 8.746 2.477 ( 0.000 -2.084 8.724) 8.969 2.512 ( 0.000 0.542 5.753) 5.779 2.527 ( 0.000 -0.463 3.441) 3.472 2.590 ( 0.000 3.184 7.950) 8.564 2.590 ( 0.000 1.746 -4.369) 4.705 2.623 ( 0.000 -0.946 -5.205) 5.290 2.678 ( 0.000 -3.833 6.048) 7.160 2.769 ( 0.000 0.898 0.435) 0.997 2.796 ( 0.000 -1.454 1.329) 1.970 2.920 ( 0.000 0.794 1.705) 1.881 2.921 ( 0.000 0.478 -0.843) 0.969 3.215 ( 0.000 1.251 -5.277) 5.424 3.237 ( 0.000 -0.631 -7.167) 7.194 3.467 ( 0.000 2.269 3.367) 4.060 3.527 ( 0.000 -2.616 5.041) 5.680 3.730 ( 0.000 0.802 3.217) 3.315 3.753 ( 0.000 -1.142 4.906) 5.037 3.790 ( 0.000 0.586 7.369) 7.392 3.801 ( 0.000 -0.347 3.862) 3.878 3.958 ( 0.000 0.166 2.286) 2.292 3.961 ( 0.000 -0.114 1.221) 1.226 4.307 ( 0.000 0.078 -4.100) 4.101 4.310 ( 0.000 -0.279 -3.983) 3.993 4.330 ( 0.000 0.282 -3.358) 3.370 4.336 ( 0.000 -0.074 -3.853) 3.854 5.354 ( 0.000 0.172 6.574) 6.577 5.360 ( 0.000 -0.355 5.077) 5.089 5.389 ( 0.000 0.957 0.636) 1.149 5.417 ( 0.000 -1.445 1.868) 2.362 5.440 ( 0.000 1.375 6.363) 6.509 5.476 ( 0.000 -1.489 7.191) 7.343 5.596 ( 0.000 1.538 2.521) 2.953 5.608 ( 0.000 0.090 3.532) 3.533 5.661 ( 0.000 0.498 1.078) 1.187 5.689 ( 0.000 -1.394 -0.766) 1.590 5.770 ( 0.000 -0.034 2.359) 2.359 5.771 ( 0.000 -0.197 1.634) 1.646 5.798 ( 0.000 1.232 0.097) 1.236 5.835 ( 0.000 -2.037 -0.601) 2.124 5.928 ( 0.000 1.633 1.402) 2.152 5.955 ( 0.000 -0.776 1.874) 2.028 6.097 ( 0.000 1.299 -1.482) 1.971 6.133 ( 0.000 -1.653 -0.941) 1.902 6.269 ( 0.000 1.395 -1.515) 2.059 6.303 ( 0.000 -1.406 -0.043) 1.406 6.417 ( 0.000 1.444 -4.031) 4.281 6.439 ( 0.000 -0.140 -4.141) 4.144 6.484 ( 0.000 -0.401 -3.593) 3.616 6.491 ( 0.000 -0.753 -3.215) 3.302 6.547 ( 0.000 1.085 1.117) 1.557 6.562 ( 0.000 -0.020 2.023) 2.023 6.636 ( 0.000 -0.192 -2.825) 2.831 6.643 ( 0.000 -0.646 -2.064) 2.163 6.774 ( 0.000 0.225 -1.012) 1.037 6.776 ( 0.000 0.045 -0.989) 0.990 6.953 ( 0.000 0.132 -0.039) 0.138 6.957 ( 0.000 -0.265 -0.050) 0.270 6.971 ( 0.000 0.395 -0.001) 0.395 6.981 ( 0.000 -0.407 0.846) 0.939 7.142 ( 0.000 0.525 -0.489) 0.718 7.154 ( 0.000 -0.442 -0.229) 0.498 7.441 ( 0.000 0.705 -0.046) 0.706 7.459 ( 0.000 -0.741 0.044) 0.742 7.494 ( 0.000 0.512 0.228) 0.560 7.506 ( 0.000 -0.481 0.242) 0.538 7.678 ( 0.000 0.975 -0.053) 0.976 7.708 ( 0.000 -1.582 0.050) 1.582 7.789 ( 0.000 1.732 0.221) 1.746 7.821 ( 0.000 -1.127 0.332) 1.175 ======================= Grid point 96 (41/48) ======================= q-point: ( 0.20 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( 0.050 0.396 3.608) 3.630 1.317 ( -0.182 -0.456 3.616) 3.649 1.480 ( 1.389 1.606 3.363) 3.977 1.519 ( 0.367 -1.595 2.682) 3.142 2.015 ( 1.200 2.629 6.326) 6.955 2.093 ( -0.372 -4.096 6.509) 7.699 2.369 ( 1.130 2.279 6.361) 6.851 2.409 ( -0.508 -0.578 6.712) 6.756 2.443 ( 0.990 0.612 5.259) 5.386 2.479 ( -0.078 -1.858 7.888) 8.104 2.510 ( -0.207 0.940 5.103) 5.193 2.534 ( -0.328 -1.043 4.606) 4.734 2.581 ( 0.020 3.427 7.099) 7.883 2.600 ( 1.541 1.377 -4.486) 4.939 2.640 ( 1.847 -1.363 -3.408) 4.109 2.668 ( -0.315 -3.020 5.246) 6.062 2.800 ( 2.629 0.195 -0.059) 2.637 2.815 ( 1.796 -0.941 0.952) 2.240 2.892 ( -2.581 1.301 0.387) 2.916 2.905 ( -1.840 0.066 -0.479) 1.903 3.125 ( -7.584 0.890 -6.114) 9.782 3.144 ( -8.133 -0.703 -7.135) 10.842 3.545 ( 6.371 1.843 4.965) 8.285 3.591 ( 5.185 -1.878 5.923) 8.093 3.752 ( 1.535 -0.012 4.495) 4.750 3.757 ( -0.039 -0.359 6.919) 6.928 3.795 ( 0.907 0.989 5.211) 5.381 3.815 ( 1.568 -0.700 1.922) 2.577 3.939 ( -1.893 0.384 1.756) 2.611 3.948 ( -1.460 -0.307 0.869) 1.727 4.303 ( -0.367 0.024 -3.993) 4.010 4.307 ( -0.321 -0.333 -3.882) 3.909 4.326 ( -0.304 0.277 -3.611) 3.635 4.331 ( -0.474 -0.003 -3.939) 3.968 5.358 ( 0.349 0.030 5.340) 5.352 5.362 ( 0.286 -0.298 4.661) 4.680 5.390 ( 0.178 1.085 2.300) 2.549 5.419 ( 0.100 -1.352 2.761) 3.076 5.439 ( -0.176 1.056 5.678) 5.778 5.466 ( -0.947 -1.143 6.779) 6.939 5.597 ( 0.168 1.268 2.515) 2.821 5.610 ( 0.111 -0.011 3.518) 3.520 5.662 ( 0.083 0.480 0.973) 1.088 5.681 ( -0.656 -0.889 -0.564) 1.241 5.770 ( 0.232 0.231 1.573) 1.607 5.776 ( 0.310 -0.330 2.323) 2.366 5.803 ( 0.604 0.863 -0.166) 1.066 5.835 ( -0.028 -1.827 -0.718) 1.963 5.926 ( -0.107 1.434 1.628) 2.172 5.950 ( -0.538 -0.637 1.898) 2.073 6.091 ( -0.557 0.865 -1.361) 1.707 6.120 ( -1.244 -1.541 -0.904) 2.177 6.274 ( 0.526 1.346 -1.233) 1.900 6.302 ( -0.106 -0.937 0.005) 0.943 6.418 ( 0.169 1.035 -4.292) 4.418 6.437 ( -0.261 -0.225 -4.261) 4.275 6.490 ( 0.648 -0.231 -3.545) 3.612 6.497 ( 0.588 -0.631 -3.327) 3.437 6.549 ( 0.208 0.976 1.316) 1.652 6.561 ( -0.055 0.047 2.023) 2.024 6.639 ( 0.232 -0.215 -2.970) 2.987 6.644 ( 0.094 -0.580 -2.357) 2.429 6.773 ( -0.103 0.161 -1.029) 1.046 6.775 ( -0.143 0.016 -0.986) 0.997 6.955 ( 0.259 0.107 0.063) 0.287 6.960 ( 0.305 -0.290 0.572) 0.710 6.971 ( -0.025 0.405 -0.190) 0.448 6.980 ( -0.103 -0.338 0.792) 0.867 7.139 ( -0.261 0.443 -0.552) 0.754 7.149 ( -0.474 -0.366 -0.325) 0.681 7.448 ( 0.641 0.603 -0.023) 0.880 7.463 ( 0.387 -0.640 0.061) 0.751 7.491 ( -0.382 0.423 0.192) 0.602 7.501 ( -0.589 -0.397 0.217) 0.743 7.684 ( 0.589 0.883 0.028) 1.061 7.710 ( 0.164 -1.340 0.144) 1.357 7.787 ( -0.123 1.461 0.154) 1.474 7.815 ( -0.625 -1.003 0.280) 1.214 ======================= Grid point 97 (42/48) ======================= q-point: ( 0.40 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 106 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.309 ( 0.172 0.159 3.615) 3.622 1.313 ( -0.250 -0.176 3.604) 3.617 1.507 ( 1.305 0.541 2.974) 3.293 1.522 ( -0.240 -0.653 2.717) 2.805 2.044 ( 1.850 1.309 6.263) 6.661 2.076 ( -1.463 -1.344 6.177) 6.489 2.395 ( 1.162 0.869 8.004) 8.135 2.404 ( -0.105 0.237 8.340) 8.345 2.459 ( 1.042 0.298 4.364) 4.496 2.483 ( 0.685 -1.355 7.098) 7.259 2.490 ( -1.843 0.396 4.518) 4.896 2.505 ( -1.763 -0.643 6.398) 6.667 2.601 ( 1.555 1.004 7.820) 8.036 2.628 ( -0.983 -1.084 5.888) 6.067 2.678 ( 5.275 1.919 -2.301) 6.067 2.728 ( 5.621 -2.173 -3.610) 7.025 2.785 ( -5.066 1.658 0.646) 5.370 2.826 ( -3.381 -1.789 0.088) 3.826 2.888 ( 3.379 0.368 -3.668) 5.001 2.892 ( 3.079 0.182 -3.617) 4.754 2.988 ( -6.559 0.190 -5.793) 8.753 2.991 ( -7.355 -0.096 -6.581) 9.870 3.658 ( 5.327 0.896 7.721) 9.423 3.680 ( 3.971 -0.915 7.951) 8.934 3.736 ( -2.062 0.478 8.453) 8.714 3.748 ( -2.085 -0.486 7.971) 8.254 3.841 ( 3.385 0.730 0.840) 3.563 3.855 ( 2.641 -0.552 -0.096) 2.700 3.896 ( -2.644 0.579 0.668) 2.788 3.908 ( -2.760 -0.462 0.088) 2.800 4.298 ( -0.112 -0.177 -3.761) 3.767 4.300 ( -0.315 -0.370 -3.707) 3.739 4.321 ( -0.191 0.258 -4.046) 4.059 4.322 ( -0.332 0.165 -4.138) 4.155 5.363 ( 0.236 0.079 3.310) 3.320 5.366 ( -0.020 -0.150 2.659) 2.664 5.401 ( 1.070 0.642 6.457) 6.577 5.418 ( -0.385 -0.619 6.123) 6.166 5.436 ( 0.004 0.165 3.629) 3.632 5.446 ( -1.057 -0.468 5.013) 5.145 5.603 ( 0.415 0.505 2.725) 2.803 5.609 ( -0.219 -0.087 3.240) 3.249 5.664 ( 0.186 0.491 0.571) 0.775 5.670 ( -0.498 0.077 -0.047) 0.506 5.776 ( 0.273 0.229 1.606) 1.645 5.779 ( -0.037 -0.007 2.025) 2.025 5.818 ( 0.896 -0.062 -0.525) 1.040 5.831 ( -0.468 -1.067 -0.827) 1.429 5.927 ( 0.296 0.707 1.995) 2.137 5.937 ( -0.721 -0.161 1.997) 2.129 6.085 ( 0.100 -0.096 -1.111) 1.119 6.096 ( -1.099 -1.024 -0.925) 1.764 6.286 ( 0.668 0.935 -0.624) 1.308 6.297 ( -0.503 0.066 -0.121) 0.522 6.423 ( 0.322 0.283 -4.560) 4.580 6.430 ( -0.409 -0.170 -4.485) 4.507 6.503 ( 0.572 -0.134 -3.559) 3.607 6.506 ( 0.237 -0.346 -3.535) 3.560 6.554 ( 0.287 0.670 1.765) 1.910 6.559 ( -0.223 0.292 2.003) 2.037 6.643 ( 0.224 -0.300 -3.165) 3.187 6.646 ( 0.001 -0.440 -2.929) 2.962 6.771 ( -0.053 0.035 -1.036) 1.038 6.772 ( -0.127 -0.020 -1.007) 1.015 6.961 ( 0.339 0.078 0.621) 0.711 6.965 ( 0.028 -0.184 1.628) 1.639 6.972 ( 0.191 0.213 -0.631) 0.693 6.977 ( -0.250 -0.169 0.463) 0.553 7.136 ( -0.036 0.196 -0.638) 0.668 7.140 ( -0.446 -0.131 -0.539) 0.711 7.463 ( 0.980 0.357 0.038) 1.043 7.472 ( 0.616 -0.396 0.135) 0.744 7.480 ( -0.720 0.258 0.077) 0.768 7.487 ( -0.842 -0.241 0.162) 0.891 7.698 ( 0.797 0.488 0.200) 0.956 7.709 ( -0.336 -0.440 0.279) 0.620 7.788 ( 0.396 0.488 0.066) 0.632 7.801 ( -0.853 -0.530 0.150) 1.016 ======================= Grid point 105 (43/48) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( 0.000 0.000 0.000) 0.000 1.364 ( 0.000 0.000 0.000) 0.000 1.484 ( 0.000 0.000 0.000) 0.000 1.561 ( 0.000 0.000 0.000) 0.000 2.030 ( 0.000 0.000 0.000) 0.000 2.237 ( 0.000 0.000 0.000) 0.000 2.423 ( 0.000 0.000 0.000) 0.000 2.439 ( 0.000 0.000 0.000) 0.000 2.492 ( 0.000 0.000 -0.000) 0.000 2.500 ( 0.000 0.000 0.000) 0.000 2.514 ( 0.000 0.000 -0.000) 0.000 2.582 ( 0.000 0.000 0.000) 0.000 2.587 ( 0.000 0.000 0.000) 0.000 2.619 ( 0.000 0.000 -0.000) 0.000 2.654 ( 0.000 0.000 0.000) 0.000 2.736 ( 0.000 0.000 0.000) 0.000 2.779 ( 0.000 0.000 0.000) 0.000 2.828 ( 0.000 0.000 0.000) 0.000 2.910 ( 0.000 0.000 0.000) 0.000 2.982 ( 0.000 0.000 -0.000) 0.000 3.120 ( 0.000 0.000 0.000) 0.000 3.128 ( 0.000 0.000 0.000) 0.000 3.471 ( 0.000 0.000 0.000) 0.000 3.613 ( 0.000 0.000 0.000) 0.000 3.746 ( 0.000 0.000 0.000) 0.000 3.806 ( 0.000 0.000 0.000) 0.000 3.839 ( 0.000 0.000 0.000) 0.000 3.881 ( 0.000 0.000 0.000) 0.000 3.957 ( 0.000 0.000 0.000) 0.000 3.989 ( 0.000 0.000 0.000) 0.000 4.256 ( 0.000 0.000 0.000) 0.000 4.270 ( 0.000 0.000 0.000) 0.000 4.294 ( 0.000 0.000 0.000) 0.000 4.298 ( 0.000 0.000 0.000) 0.000 5.372 ( 0.000 0.000 0.000) 0.000 5.378 ( 0.000 0.000 0.000) 0.000 5.441 ( 0.000 0.000 0.000) 0.000 5.496 ( 0.000 0.000 0.000) 0.000 5.499 ( 0.000 0.000 0.000) 0.000 5.582 ( 0.000 0.000 0.000) 0.000 5.583 ( 0.000 0.000 0.000) 0.000 5.630 ( 0.000 0.000 0.000) 0.000 5.677 ( 0.000 0.000 0.000) 0.000 5.692 ( 0.000 0.000 0.000) 0.000 5.784 ( 0.000 0.000 0.000) 0.000 5.801 ( 0.000 0.000 0.000) 0.000 5.805 ( 0.000 0.000 0.000) 0.000 5.863 ( 0.000 0.000 0.000) 0.000 5.920 ( 0.000 0.000 0.000) 0.000 5.987 ( 0.000 0.000 0.000) 0.000 6.059 ( 0.000 0.000 0.000) 0.000 6.144 ( 0.000 0.000 0.000) 0.000 6.228 ( 0.000 0.000 0.000) 0.000 6.333 ( 0.000 0.000 0.000) 0.000 6.348 ( 0.000 0.000 0.000) 0.000 6.387 ( 0.000 0.000 0.000) 0.000 6.448 ( 0.000 0.000 0.000) 0.000 6.464 ( 0.000 0.000 0.000) 0.000 6.548 ( 0.000 0.000 0.000) 0.000 6.589 ( 0.000 0.000 0.000) 0.000 6.601 ( 0.000 0.000 0.000) 0.000 6.628 ( 0.000 0.000 0.000) 0.000 6.758 ( 0.000 0.000 0.000) 0.000 6.763 ( 0.000 0.000 0.000) 0.000 6.938 ( 0.000 0.000 0.000) 0.000 6.948 ( 0.000 0.000 0.000) 0.000 6.983 ( 0.000 0.000 0.000) 0.000 7.004 ( 0.000 0.000 0.000) 0.000 7.133 ( 0.000 0.000 0.000) 0.000 7.163 ( 0.000 0.000 0.000) 0.000 7.432 ( 0.000 0.000 0.000) 0.000 7.469 ( 0.000 0.000 0.000) 0.000 7.490 ( 0.000 0.000 0.000) 0.000 7.514 ( 0.000 0.000 0.000) 0.000 7.667 ( 0.000 0.000 0.000) 0.000 7.745 ( 0.000 0.000 0.000) 0.000 7.752 ( 0.000 0.000 0.000) 0.000 7.839 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 107 (44/48) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( 0.207 0.000 0.000) 0.207 1.361 ( -0.313 0.000 0.000) 0.313 1.500 ( 1.574 0.000 0.000) 1.574 1.562 ( -0.054 0.000 0.000) 0.054 2.045 ( 1.676 0.000 0.000) 1.676 2.212 ( -2.553 0.000 0.000) 2.553 2.478 ( 5.533 0.000 0.000) 5.533 2.483 ( -0.636 0.000 0.000) 0.636 2.485 ( 5.120 0.000 -0.000) 5.120 2.500 ( 0.009 0.000 0.000) 0.009 2.508 ( -0.591 0.000 -0.000) 0.591 2.566 ( -2.070 0.000 0.000) 2.070 2.587 ( 0.527 0.000 0.000) 0.527 2.637 ( 1.843 0.000 0.000) 1.843 2.647 ( -0.610 0.000 0.000) 0.610 2.764 ( 2.679 0.000 0.000) 2.679 2.767 ( -1.199 0.000 0.000) 1.199 2.840 ( 1.288 0.000 0.000) 1.288 2.904 ( -0.737 0.000 -0.000) 0.737 2.961 ( -2.156 0.000 -0.000) 2.156 2.994 ( -10.195 0.000 0.000) 10.195 3.046 ( -8.713 0.000 0.000) 8.713 3.570 ( 8.458 0.000 0.000) 8.458 3.678 ( 5.747 0.000 0.000) 5.747 3.771 ( 2.446 0.000 0.000) 2.446 3.818 ( 1.139 0.000 0.000) 1.139 3.842 ( 0.203 0.000 0.000) 0.203 3.882 ( -0.055 0.000 0.000) 0.055 3.937 ( -2.282 0.000 0.000) 2.282 3.959 ( -3.148 0.000 0.000) 3.148 4.256 ( 0.039 0.000 0.000) 0.039 4.268 ( -0.159 0.000 0.000) 0.159 4.285 ( -0.758 0.000 0.000) 0.758 4.293 ( -0.574 0.000 0.000) 0.574 5.372 ( -0.037 0.000 0.000) 0.037 5.376 ( -0.195 0.000 0.000) 0.195 5.451 ( 1.087 0.000 0.000) 1.087 5.496 ( 0.057 0.000 0.000) 0.057 5.499 ( 0.000 0.000 0.000) 0.000 5.558 ( -1.661 0.000 0.000) 1.661 5.599 ( 0.942 0.000 0.000) 0.942 5.634 ( 0.401 0.000 -0.000) 0.401 5.671 ( -0.544 0.000 0.000) 0.544 5.682 ( -1.107 0.000 0.000) 1.107 5.777 ( -0.198 0.000 0.000) 0.198 5.802 ( -0.373 0.000 0.000) 0.373 5.818 ( 1.239 0.000 0.000) 1.239 5.861 ( -0.221 0.000 0.000) 0.221 5.926 ( 0.583 0.000 0.000) 0.583 5.980 ( -0.732 0.000 0.000) 0.732 6.062 ( 0.320 0.000 0.000) 0.320 6.131 ( -1.322 0.000 0.000) 1.322 6.235 ( 0.785 0.000 0.000) 0.785 6.316 ( -1.364 0.000 0.000) 1.364 6.361 ( 0.876 0.000 0.000) 0.876 6.387 ( -0.042 0.000 0.000) 0.042 6.454 ( 0.641 0.000 0.000) 0.641 6.469 ( 0.383 0.000 0.000) 0.383 6.552 ( 0.440 0.000 0.000) 0.440 6.585 ( -0.382 0.000 0.000) 0.382 6.604 ( 0.248 0.000 0.000) 0.248 6.625 ( -0.290 0.000 0.000) 0.290 6.759 ( 0.010 0.000 0.000) 0.010 6.762 ( -0.079 0.000 0.000) 0.079 6.942 ( 0.417 0.000 0.000) 0.417 6.951 ( 0.315 0.000 0.000) 0.315 6.985 ( 0.246 0.000 0.000) 0.246 7.002 ( -0.163 0.000 0.000) 0.163 7.131 ( -0.164 0.000 0.000) 0.164 7.157 ( -0.691 0.000 0.000) 0.691 7.440 ( 0.790 0.000 0.000) 0.790 7.472 ( 0.265 0.000 0.000) 0.265 7.487 ( -0.305 0.000 0.000) 0.305 7.508 ( -0.701 0.000 0.000) 0.701 7.674 ( 0.784 0.000 0.000) 0.784 7.738 ( -0.793 0.000 0.000) 0.793 7.761 ( 0.894 0.000 0.000) 0.894 7.831 ( -0.835 0.000 0.000) 0.835 ======================= Grid point 109 (45/48) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( 0.382 0.000 0.000) 0.382 1.353 ( -0.448 0.000 0.000) 0.448 1.533 ( 1.660 0.000 0.000) 1.660 1.555 ( -0.739 0.000 0.000) 0.739 2.090 ( 3.070 0.000 0.000) 3.070 2.153 ( -3.535 0.000 0.000) 3.535 2.480 ( 0.401 0.000 -0.000) 0.401 2.494 ( -0.900 0.000 0.000) 0.900 2.504 ( 0.530 0.000 0.000) 0.530 2.525 ( -1.886 0.000 0.000) 1.886 2.599 ( 4.674 0.000 -0.000) 4.674 2.600 ( 0.891 0.000 0.000) 0.891 2.614 ( 7.545 0.000 0.000) 7.545 2.651 ( 4.006 0.000 0.000) 4.006 2.677 ( 2.045 0.000 0.000) 2.045 2.742 ( -0.730 0.000 0.000) 0.730 2.794 ( -10.849 0.000 0.000) 10.849 2.822 ( 3.358 0.000 -0.000) 3.358 2.857 ( -10.755 0.000 -0.000) 10.755 2.872 ( 2.046 0.000 0.000) 2.046 2.877 ( -2.304 0.000 0.000) 2.304 2.914 ( -2.570 0.000 -0.000) 2.570 3.731 ( 8.343 0.000 0.000) 8.343 3.789 ( 5.830 0.000 -0.000) 5.830 3.821 ( 2.393 0.000 0.000) 2.393 3.842 ( 1.447 0.000 0.000) 1.447 3.843 ( -0.260 0.000 -0.000) 0.260 3.865 ( -5.878 0.000 0.000) 5.878 3.871 ( -1.288 0.000 -0.000) 1.288 3.884 ( -4.522 0.000 0.000) 4.522 4.261 ( 0.466 0.000 0.000) 0.466 4.267 ( 0.179 0.000 0.000) 0.179 4.271 ( -0.670 0.000 0.000) 0.670 4.278 ( -0.900 0.000 0.000) 0.900 5.371 ( 0.009 0.000 0.000) 0.009 5.373 ( -0.154 0.000 0.000) 0.154 5.478 ( 1.638 0.000 0.000) 1.638 5.496 ( -0.370 0.000 0.000) 0.370 5.500 ( 0.449 0.000 0.000) 0.449 5.524 ( -1.949 0.000 0.000) 1.949 5.622 ( 1.553 0.000 0.000) 1.553 5.645 ( 0.691 0.000 -0.000) 0.691 5.654 ( -1.780 0.000 0.000) 1.780 5.659 ( -0.784 0.000 -0.000) 0.784 5.781 ( 0.515 0.000 0.000) 0.515 5.792 ( -0.635 0.000 -0.000) 0.635 5.839 ( 1.015 0.000 0.000) 1.015 5.854 ( -0.585 0.000 0.000) 0.585 5.941 ( 1.045 0.000 0.000) 1.045 5.962 ( -1.135 0.000 0.000) 1.135 6.074 ( 1.102 0.000 0.000) 1.102 6.101 ( -1.697 0.000 0.000) 1.697 6.257 ( 1.513 0.000 0.000) 1.513 6.287 ( -1.692 0.000 0.000) 1.692 6.375 ( 0.586 0.000 0.000) 0.586 6.383 ( -0.321 0.000 0.000) 0.321 6.467 ( 0.670 0.000 0.000) 0.670 6.474 ( 0.032 0.000 0.000) 0.032 6.563 ( 0.682 0.000 0.000) 0.682 6.576 ( -0.645 0.000 0.000) 0.645 6.610 ( 0.426 0.000 0.000) 0.426 6.618 ( -0.452 0.000 0.000) 0.452 6.759 ( 0.044 0.000 0.000) 0.044 6.760 ( -0.117 0.000 0.000) 0.117 6.951 ( 0.454 0.000 0.000) 0.454 6.955 ( 0.023 0.000 0.000) 0.023 6.991 ( 0.380 0.000 0.000) 0.380 6.998 ( -0.299 0.000 0.000) 0.299 7.131 ( 0.251 0.000 0.000) 0.251 7.141 ( -0.818 0.000 0.000) 0.818 7.459 ( 1.175 0.000 0.000) 1.175 7.478 ( -0.758 0.000 0.000) 0.758 7.479 ( 0.505 0.000 0.000) 0.505 7.492 ( -0.892 0.000 0.000) 0.892 7.694 ( 1.270 0.000 0.000) 1.270 7.718 ( -1.276 0.000 0.000) 1.276 7.783 ( 1.412 0.000 0.000) 1.412 7.810 ( -1.376 0.000 0.000) 1.376 ======================= Grid point 115 (46/48) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.344 ( 0.000 0.514 0.000) 0.514 1.357 ( 0.000 -0.538 0.000) 0.538 1.503 ( 0.000 1.530 0.000) 1.530 1.541 ( 0.000 -1.623 0.000) 1.623 2.069 ( 0.000 3.368 0.000) 3.368 2.166 ( 0.000 -4.881 0.000) 4.881 2.436 ( 0.000 0.571 0.000) 0.571 2.441 ( 0.000 0.068 0.000) 0.068 2.483 ( 0.000 -0.051 -0.000) 0.051 2.491 ( 0.000 -0.282 0.000) 0.282 2.547 ( 0.000 1.297 0.000) 1.297 2.571 ( 0.000 -1.092 0.000) 1.092 2.588 ( 0.000 0.782 0.000) 0.782 2.609 ( 0.000 -0.824 -0.000) 0.824 2.693 ( 0.000 2.731 0.000) 2.731 2.751 ( 0.000 -2.239 0.000) 2.239 2.761 ( 0.000 2.009 0.000) 2.009 2.808 ( 0.000 -1.760 0.000) 1.760 2.926 ( 0.000 1.361 -0.000) 1.361 2.962 ( 0.000 -1.575 -0.000) 1.575 3.129 ( 0.000 0.552 0.000) 0.552 3.134 ( 0.000 0.235 0.000) 0.235 3.504 ( 0.000 2.843 0.000) 2.843 3.577 ( 0.000 -3.007 0.000) 3.007 3.757 ( 0.000 0.972 0.000) 0.972 3.785 ( 0.000 -1.352 0.000) 1.352 3.856 ( 0.000 0.992 0.000) 0.992 3.875 ( 0.000 -0.587 0.000) 0.587 3.965 ( 0.000 0.622 0.000) 0.622 3.981 ( 0.000 -0.664 0.000) 0.664 4.261 ( 0.000 0.257 0.000) 0.257 4.266 ( 0.000 -0.231 0.000) 0.231 4.295 ( 0.000 -0.071 0.000) 0.071 4.296 ( 0.000 0.029 0.000) 0.029 5.372 ( 0.000 0.073 0.000) 0.073 5.376 ( 0.000 -0.182 0.000) 0.182 5.448 ( 0.000 0.704 0.000) 0.704 5.472 ( 0.000 -1.386 0.000) 1.386 5.519 ( 0.000 1.676 0.000) 1.676 5.561 ( 0.000 -1.729 0.000) 1.729 5.625 ( 0.000 2.771 0.000) 2.771 5.639 ( 0.000 0.773 -0.000) 0.773 5.662 ( 0.000 -1.109 0.000) 1.109 5.677 ( 0.000 -1.534 0.000) 1.534 5.786 ( 0.000 0.249 0.000) 0.249 5.795 ( 0.000 -0.441 0.000) 0.441 5.810 ( 0.000 0.563 0.000) 0.563 5.835 ( 0.000 -1.594 0.000) 1.594 5.948 ( 0.000 1.654 0.000) 1.654 5.977 ( 0.000 -0.877 0.000) 0.877 6.079 ( 0.000 1.633 0.000) 1.633 6.121 ( 0.000 -1.836 0.000) 1.836 6.250 ( 0.000 1.953 0.000) 1.953 6.301 ( 0.000 -2.286 0.000) 2.286 6.370 ( 0.000 1.542 0.000) 1.542 6.394 ( 0.000 -0.151 0.000) 0.151 6.444 ( 0.000 0.065 0.000) 0.065 6.456 ( 0.000 -0.672 0.000) 0.672 6.560 ( 0.000 0.974 0.000) 0.974 6.582 ( 0.000 -0.795 0.000) 0.795 6.605 ( 0.000 0.533 0.000) 0.533 6.620 ( 0.000 -0.666 0.000) 0.666 6.762 ( 0.000 0.234 0.000) 0.234 6.764 ( 0.000 0.041 0.000) 0.041 6.940 ( 0.000 0.165 0.000) 0.165 6.945 ( 0.000 -0.237 0.000) 0.237 6.986 ( 0.000 0.299 0.000) 0.299 6.996 ( 0.000 -0.538 0.000) 0.538 7.142 ( 0.000 0.690 0.000) 0.690 7.157 ( 0.000 -0.535 0.000) 0.535 7.441 ( 0.000 0.735 0.000) 0.735 7.459 ( 0.000 -0.782 0.000) 0.782 7.497 ( 0.000 0.519 0.000) 0.519 7.509 ( 0.000 -0.478 0.000) 0.478 7.678 ( 0.000 0.998 0.000) 0.998 7.708 ( 0.000 -1.650 0.000) 1.650 7.791 ( 0.000 1.805 0.000) 1.805 7.825 ( 0.000 -1.151 0.000) 1.151 ======================= Grid point 117 (47/48) ======================= q-point: ( 0.20 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.345 ( 0.063 0.404 0.000) 0.409 1.355 ( -0.197 -0.445 0.000) 0.487 1.515 ( 1.168 1.205 0.000) 1.678 1.545 ( 0.352 -1.295 0.000) 1.342 2.080 ( 1.152 2.931 0.000) 3.150 2.161 ( -0.709 -3.791 0.000) 3.856 2.484 ( 4.967 0.279 0.000) 4.974 2.485 ( 0.169 -0.087 -0.000) 0.190 2.486 ( 4.902 0.039 0.000) 4.902 2.487 ( -0.257 0.070 0.000) 0.266 2.536 ( -1.085 0.984 0.000) 1.465 2.553 ( -1.684 -0.814 0.000) 1.870 2.590 ( 0.201 0.481 0.000) 0.521 2.608 ( -0.098 -1.088 -0.000) 1.093 2.697 ( 0.443 2.467 0.000) 2.507 2.745 ( -0.651 -1.779 0.000) 1.894 2.783 ( 2.218 1.616 0.000) 2.744 2.822 ( 1.496 -1.521 0.000) 2.134 2.915 ( -1.179 0.986 -0.000) 1.537 2.943 ( -1.874 -1.313 -0.000) 2.288 3.014 ( -9.824 1.407 0.000) 9.924 3.039 ( -9.136 -0.701 0.000) 9.162 3.596 ( 7.872 2.163 0.000) 8.164 3.650 ( 6.473 -2.236 0.000) 6.848 3.779 ( 2.100 0.701 0.000) 2.214 3.800 ( 1.450 -1.077 0.000) 1.806 3.859 ( 0.202 0.997 -0.000) 1.017 3.877 ( 0.086 -0.540 0.000) 0.547 3.942 ( -2.491 0.445 -0.000) 2.530 3.953 ( -2.921 -0.480 0.000) 2.961 4.259 ( -0.173 0.166 0.000) 0.240 4.263 ( -0.211 -0.257 0.000) 0.333 4.288 ( -0.613 0.144 0.000) 0.630 4.291 ( -0.550 -0.118 0.000) 0.563 5.371 ( -0.102 0.036 0.000) 0.108 5.374 ( -0.157 -0.161 0.000) 0.225 5.457 ( 0.947 0.581 0.000) 1.111 5.477 ( 0.521 -1.143 0.000) 1.257 5.516 ( -0.383 1.354 0.000) 1.407 5.548 ( -1.271 -1.220 0.000) 1.762 5.627 ( 0.246 2.162 0.000) 2.176 5.643 ( 0.361 0.716 -0.000) 0.802 5.661 ( -0.072 -0.810 0.000) 0.813 5.669 ( -0.788 -1.262 0.000) 1.488 5.786 ( 0.178 0.712 0.000) 0.734 5.803 ( 0.373 -0.440 0.000) 0.576 5.811 ( 0.264 0.226 0.000) 0.347 5.835 ( 0.005 -1.583 0.000) 1.583 5.948 ( 0.040 1.381 0.000) 1.382 5.972 ( -0.502 -0.704 0.000) 0.864 6.073 ( -0.490 1.109 0.000) 1.213 6.108 ( -1.285 -1.739 0.000) 2.162 6.259 ( 0.917 1.952 0.000) 2.156 6.303 ( 0.069 -1.563 0.000) 1.565 6.369 ( -0.076 1.115 0.000) 1.118 6.390 ( -0.389 -0.316 0.000) 0.501 6.451 ( 0.702 0.082 0.000) 0.707 6.461 ( 0.500 -0.574 0.000) 0.761 6.564 ( 0.366 0.913 0.000) 0.984 6.583 ( 0.047 -0.553 0.000) 0.555 6.603 ( -0.109 0.346 0.000) 0.363 6.617 ( -0.287 -0.661 0.000) 0.720 6.761 ( -0.102 0.171 0.000) 0.199 6.763 ( -0.133 0.004 0.000) 0.133 6.944 ( 0.505 0.267 0.000) 0.571 6.951 ( 0.592 -0.174 0.000) 0.617 6.986 ( -0.032 0.188 0.000) 0.190 6.995 ( -0.130 -0.522 0.000) 0.538 7.139 ( -0.309 0.589 0.000) 0.665 7.152 ( -0.567 -0.444 0.000) 0.720 7.447 ( 0.663 0.634 0.000) 0.917 7.463 ( 0.407 -0.676 0.000) 0.789 7.493 ( -0.422 0.434 0.000) 0.605 7.503 ( -0.611 -0.404 0.000) 0.733 7.685 ( 0.672 0.910 0.000) 1.131 7.711 ( 0.258 -1.421 0.000) 1.444 7.789 ( -0.191 1.548 0.000) 1.560 7.819 ( -0.680 -1.031 0.000) 1.235 ======================= Grid point 119 (48/48) ======================= q-point: ( 0.40 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 3.67e-09 3.67e-09 3.67e-09 3.67e-09 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 3.39e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.347 ( 0.165 0.128 0.000) 0.209 1.351 ( -0.249 -0.195 0.000) 0.316 1.537 ( 1.057 0.416 0.000) 1.135 1.549 ( -0.141 -0.508 -0.000) 0.528 2.108 ( 1.761 1.394 0.000) 2.246 2.139 ( -1.540 -1.179 0.000) 1.940 2.487 ( 0.380 0.415 -0.000) 0.563 2.491 ( 0.338 -0.030 0.000) 0.339 2.514 ( -0.911 0.443 0.000) 1.013 2.521 ( -1.428 -0.283 0.000) 1.456 2.583 ( 1.814 -0.561 -0.000) 1.899 2.590 ( 1.699 -1.125 0.000) 2.038 2.615 ( 6.179 0.689 0.000) 6.218 2.633 ( 6.146 -0.872 0.000) 6.207 2.709 ( 0.811 1.426 -0.000) 1.641 2.730 ( -0.882 -0.654 0.000) 1.098 2.823 ( -9.455 1.677 0.000) 9.603 2.832 ( 2.888 0.899 -0.000) 3.024 2.850 ( -10.229 -0.674 0.000) 10.252 2.857 ( 2.131 -1.120 0.000) 2.407 2.883 ( -2.278 0.542 0.000) 2.342 2.901 ( -2.436 -0.936 -0.000) 2.610 3.745 ( 7.729 1.193 0.000) 7.821 3.774 ( 6.461 -1.189 -0.000) 6.570 3.820 ( 1.851 0.075 0.000) 1.852 3.827 ( 1.091 -0.529 0.000) 1.213 3.861 ( 0.137 0.769 -0.000) 0.781 3.870 ( -5.520 0.393 0.000) 5.534 3.872 ( -0.698 -0.116 -0.000) 0.708 3.879 ( -4.848 -0.402 0.000) 4.865 4.258 ( 0.073 -0.127 0.000) 0.147 4.260 ( -0.136 -0.294 0.000) 0.324 4.278 ( -0.400 0.219 0.000) 0.456 4.279 ( -0.542 0.033 0.000) 0.543 5.370 ( -0.027 -0.039 0.000) 0.047 5.371 ( -0.135 -0.110 0.000) 0.174 5.481 ( 1.497 0.300 0.000) 1.527 5.491 ( 1.007 -0.559 0.000) 1.152 5.504 ( -0.865 0.630 0.000) 1.070 5.519 ( -1.764 -0.517 0.000) 1.838 5.636 ( 0.678 0.964 0.000) 1.179 5.651 ( 0.475 0.452 -0.000) 0.656 5.651 ( -0.986 -0.342 0.000) 1.043 5.658 ( -0.296 -0.132 -0.000) 0.324 5.792 ( 0.461 0.950 0.000) 1.056 5.801 ( -0.369 0.705 0.000) 0.795 5.823 ( 0.732 -1.081 0.000) 1.306 5.833 ( -0.322 -1.444 0.000) 1.479 5.951 ( 0.348 0.648 0.000) 0.736 5.961 ( -0.646 -0.173 0.000) 0.669 6.069 ( 0.224 -0.062 0.000) 0.232 6.083 ( -1.212 -1.171 0.000) 1.686 6.279 ( 1.155 1.524 0.000) 1.912 6.298 ( -0.715 0.229 0.000) 0.750 6.371 ( 0.362 0.051 0.000) 0.366 6.381 ( -0.595 -0.432 0.000) 0.736 6.465 ( 0.588 -0.056 0.000) 0.590 6.469 ( 0.181 -0.334 0.000) 0.379 6.572 ( 0.535 0.721 0.000) 0.898 6.581 ( -0.333 0.236 0.000) 0.408 6.604 ( 0.226 -0.301 0.000) 0.376 6.610 ( -0.419 -0.611 0.000) 0.741 6.759 ( -0.040 0.044 0.000) 0.060 6.760 ( -0.137 -0.025 0.000) 0.139 6.956 ( 0.593 0.410 -0.000) 0.721 6.960 ( 0.209 0.204 0.000) 0.292 6.986 ( 0.137 -0.240 0.000) 0.277 6.991 ( -0.301 -0.500 0.000) 0.584 7.135 ( -0.031 0.275 0.000) 0.276 7.140 ( -0.556 -0.151 0.000) 0.576 7.463 ( 1.017 0.399 0.000) 1.093 7.474 ( 0.690 -0.428 0.000) 0.813 7.481 ( -0.813 0.287 0.000) 0.862 7.488 ( -0.872 -0.282 0.000) 0.917 7.700 ( 0.888 0.516 0.000) 1.027 7.712 ( -0.310 -0.478 0.000) 0.570 7.789 ( 0.388 0.533 0.000) 0.659 7.803 ( -0.931 -0.556 0.000) 1.084 =================== 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 3/16380 10.0 78.970 40.570 164.439 0.000 0.000 0.000 3/16380 20.0 32.733 16.787 119.242 0.000 0.000 0.000 3/16380 30.0 19.090 9.969 91.567 0.000 0.000 0.000 3/16380 40.0 13.308 7.052 73.088 0.000 0.000 0.000 3/16380 50.0 10.159 5.429 59.587 0.000 0.000 0.000 3/16380 60.0 8.173 4.389 49.581 0.000 0.000 0.000 3/16380 70.0 6.812 3.669 42.104 0.000 0.000 0.000 3/16380 80.0 5.826 3.144 36.432 0.000 0.000 0.000 3/16380 90.0 5.084 2.747 32.041 0.000 0.000 0.000 3/16380 100.0 4.507 2.438 28.572 0.000 0.000 0.000 3/16380 110.0 4.048 2.191 25.774 0.000 0.000 0.000 3/16380 120.0 3.674 1.990 23.476 0.000 0.000 0.000 3/16380 130.0 3.363 1.823 21.558 0.000 0.000 0.000 3/16380 140.0 3.102 1.682 19.934 0.000 0.000 0.000 3/16380 150.0 2.878 1.562 18.542 0.000 0.000 0.000 3/16380 160.0 2.686 1.457 17.335 0.000 0.000 0.000 3/16380 170.0 2.517 1.367 16.278 0.000 0.000 0.000 3/16380 180.0 2.369 1.287 15.346 0.000 0.000 0.000 3/16380 190.0 2.238 1.216 14.517 0.000 0.000 0.000 3/16380 200.0 2.121 1.152 13.774 0.000 0.000 0.000 3/16380 210.0 2.015 1.095 13.105 0.000 0.000 0.000 3/16380 220.0 1.920 1.043 12.499 0.000 0.000 0.000 3/16380 230.0 1.833 0.997 11.948 0.000 0.000 0.000 3/16380 240.0 1.754 0.954 11.444 0.000 0.000 0.000 3/16380 250.0 1.682 0.915 10.982 0.000 0.000 0.000 3/16380 260.0 1.616 0.878 10.556 0.000 0.000 0.000 3/16380 270.0 1.554 0.845 10.162 0.000 0.000 0.000 3/16380 280.0 1.497 0.814 9.798 0.000 0.000 0.000 3/16380 290.0 1.444 0.786 9.458 0.000 0.000 0.000 3/16380 300.0 1.395 0.759 9.142 0.000 0.000 0.000 3/16380 310.0 1.349 0.734 8.847 0.000 0.000 0.000 3/16380 320.0 1.306 0.711 8.570 0.000 0.000 0.000 3/16380 330.0 1.266 0.689 8.310 0.000 0.000 0.000 3/16380 340.0 1.228 0.668 8.066 0.000 0.000 0.000 3/16380 350.0 1.193 0.649 7.836 0.000 0.000 0.000 3/16380 360.0 1.159 0.631 7.618 0.000 0.000 0.000 3/16380 370.0 1.127 0.614 7.413 0.000 0.000 0.000 3/16380 380.0 1.097 0.597 7.218 0.000 0.000 0.000 3/16380 390.0 1.069 0.582 7.034 0.000 0.000 0.000 3/16380 400.0 1.042 0.567 6.859 0.000 0.000 0.000 3/16380 410.0 1.016 0.553 6.692 0.000 0.000 0.000 3/16380 420.0 0.992 0.540 6.533 0.000 0.000 0.000 3/16380 430.0 0.969 0.527 6.382 0.000 0.000 0.000 3/16380 440.0 0.946 0.515 6.237 0.000 0.000 0.000 3/16380 450.0 0.925 0.504 6.100 0.000 0.000 0.000 3/16380 460.0 0.905 0.493 5.968 0.000 0.000 0.000 3/16380 470.0 0.885 0.482 5.841 0.000 0.000 0.000 3/16380 480.0 0.867 0.472 5.720 0.000 0.000 0.000 3/16380 490.0 0.849 0.462 5.604 0.000 0.000 0.000 3/16380 500.0 0.832 0.453 5.493 0.000 0.000 0.000 3/16380 510.0 0.816 0.444 5.386 0.000 0.000 0.000 3/16380 520.0 0.800 0.436 5.283 0.000 0.000 0.000 3/16380 530.0 0.785 0.427 5.184 0.000 0.000 0.000 3/16380 540.0 0.770 0.419 5.088 0.000 0.000 0.000 3/16380 550.0 0.756 0.412 4.996 0.000 0.000 0.000 3/16380 560.0 0.742 0.404 4.908 0.000 0.000 0.000 3/16380 570.0 0.729 0.397 4.822 0.000 0.000 0.000 3/16380 580.0 0.717 0.390 4.739 0.000 0.000 0.000 3/16380 590.0 0.705 0.384 4.660 0.000 0.000 0.000 3/16380 600.0 0.693 0.377 4.582 0.000 0.000 0.000 3/16380 610.0 0.681 0.371 4.508 0.000 0.000 0.000 3/16380 620.0 0.670 0.365 4.435 0.000 0.000 0.000 3/16380 630.0 0.660 0.359 4.366 0.000 0.000 0.000 3/16380 640.0 0.649 0.354 4.298 0.000 0.000 0.000 3/16380 650.0 0.639 0.348 4.232 0.000 0.000 0.000 3/16380 660.0 0.630 0.343 4.168 0.000 0.000 0.000 3/16380 670.0 0.620 0.338 4.107 0.000 0.000 0.000 3/16380 680.0 0.611 0.333 4.047 0.000 0.000 0.000 3/16380 690.0 0.602 0.328 3.988 0.000 0.000 0.000 3/16380 700.0 0.594 0.323 3.932 0.000 0.000 0.000 3/16380 710.0 0.585 0.319 3.877 0.000 0.000 0.000 3/16380 720.0 0.577 0.314 3.823 0.000 0.000 0.000 3/16380 730.0 0.569 0.310 3.771 0.000 0.000 0.000 3/16380 740.0 0.561 0.306 3.720 0.000 0.000 0.000 3/16380 750.0 0.554 0.302 3.671 0.000 0.000 0.000 3/16380 760.0 0.547 0.298 3.623 0.000 0.000 0.000 3/16380 770.0 0.539 0.294 3.576 0.000 0.000 0.000 3/16380 780.0 0.533 0.290 3.531 0.000 0.000 0.000 3/16380 790.0 0.526 0.287 3.486 0.000 0.000 0.000 3/16380 800.0 0.519 0.283 3.443 0.000 0.000 0.000 3/16380 810.0 0.513 0.279 3.401 0.000 0.000 0.000 3/16380 820.0 0.507 0.276 3.360 0.000 0.000 0.000 3/16380 830.0 0.500 0.273 3.320 0.000 0.000 0.000 3/16380 840.0 0.494 0.269 3.280 0.000 0.000 0.000 3/16380 850.0 0.489 0.266 3.242 0.000 0.000 0.000 3/16380 860.0 0.483 0.263 3.204 0.000 0.000 0.000 3/16380 870.0 0.477 0.260 3.168 0.000 0.000 0.000 3/16380 880.0 0.472 0.257 3.132 0.000 0.000 0.000 3/16380 890.0 0.467 0.254 3.097 0.000 0.000 0.000 3/16380 900.0 0.462 0.252 3.063 0.000 0.000 0.000 3/16380 910.0 0.456 0.249 3.029 0.000 0.000 0.000 3/16380 920.0 0.451 0.246 2.997 0.000 0.000 0.000 3/16380 930.0 0.447 0.243 2.965 0.000 0.000 0.000 3/16380 940.0 0.442 0.241 2.933 0.000 0.000 0.000 3/16380 950.0 0.437 0.238 2.903 0.000 0.000 0.000 3/16380 960.0 0.433 0.236 2.873 0.000 0.000 0.000 3/16380 970.0 0.428 0.233 2.843 0.000 0.000 0.000 3/16380 980.0 0.424 0.231 2.814 0.000 0.000 0.000 3/16380 990.0 0.420 0.229 2.786 0.000 0.000 0.000 3/16380 1000.0 0.415 0.226 2.758 0.000 0.000 0.000 3/16380 Thermal conductivity related properties were written into "kappa-m5314.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:14:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|