----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 20:13:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.406472109999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.155771780000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.666581399999998 Atomic positions (fractional): *1 Cu 0.07910595816731 0.25000000000000 0.45717877854586 63.546 2 Cu 0.92089404183269 0.75000000000000 0.54282122145414 63.546 3 Cu 0.42089404183269 0.75000000000000 0.95717877854586 63.546 4 Cu 0.57910595816731 0.25000000000000 0.04282122145414 63.546 *5 Cu 0.94602189790024 0.75000000000000 0.11380293435567 63.546 6 Cu 0.05397810209977 0.25000000000000 0.88619706564433 63.546 7 Cu 0.44602189790023 0.75000000000000 0.38619706564433 63.546 8 Cu 0.55397810209976 0.25000000000000 0.61380293435567 63.546 *9 Se 0.84283974842511 0.25000000000000 0.03968954198703 78.960 10 Se 0.15716025157489 0.75000000000000 0.96031045801297 78.960 11 Se 0.65716025157489 0.75000000000000 0.53968954198703 78.960 12 Se 0.34283974842511 0.25000000000000 0.46031045801297 78.960 *13 Se 0.52539538307816 0.75000000000000 0.16825469192038 78.960 14 Se 0.47460461692184 0.25000000000000 0.83174530807962 78.960 15 Se 0.02539538307816 0.75000000000000 0.33174530807962 78.960 16 Se 0.97460461692184 0.25000000000000 0.66825469192038 78.960 *17 Ba 0.75707695381618 0.75000000000000 0.82417171276448 137.327 18 Ba 0.24292304618382 0.25000000000000 0.17582828723552 137.327 19 Ba 0.25707695381618 0.75000000000000 0.67582828723552 137.327 20 Ba 0.74292304618382 0.25000000000000 0.32417171276448 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.406472109999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.155771780000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.666581399999998 Atomic positions (fractional): *1 Cu 0.07910595816731 0.25000000000000 0.45717877854586 63.546 > 1 2 Cu 0.92089404183269 0.75000000000000 0.54282122145414 63.546 > 2 3 Cu 0.42089404183269 0.75000000000000 0.95717877854586 63.546 > 3 4 Cu 0.57910595816731 0.25000000000000 0.04282122145414 63.546 > 4 *5 Cu 0.94602189790024 0.75000000000000 0.11380293435567 63.546 > 5 6 Cu 0.05397810209977 0.25000000000000 0.88619706564433 63.546 > 6 7 Cu 0.44602189790023 0.75000000000000 0.38619706564433 63.546 > 7 8 Cu 0.55397810209976 0.25000000000000 0.61380293435567 63.546 > 8 *9 Se 0.84283974842511 0.25000000000000 0.03968954198703 78.960 > 9 10 Se 0.15716025157489 0.75000000000000 0.96031045801297 78.960 > 10 11 Se 0.65716025157489 0.75000000000000 0.53968954198703 78.960 > 11 12 Se 0.34283974842511 0.25000000000000 0.46031045801297 78.960 > 12 *13 Se 0.52539538307816 0.75000000000000 0.16825469192038 78.960 > 13 14 Se 0.47460461692184 0.25000000000000 0.83174530807962 78.960 > 14 15 Se 0.02539538307816 0.75000000000000 0.33174530807962 78.960 > 15 16 Se 0.97460461692184 0.25000000000000 0.66825469192038 78.960 > 16 *17 Ba 0.75707695381618 0.75000000000000 0.82417171276448 137.327 > 17 18 Ba 0.24292304618382 0.25000000000000 0.17582828723552 137.327 > 18 19 Ba 0.25707695381618 0.75000000000000 0.67582828723552 137.327 > 19 20 Ba 0.74292304618382 0.25000000000000 0.32417171276448 137.327 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 18.812944219999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.467315340000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.666581399999998 Atomic positions (fractional): *1 Cu 0.03955297908366 0.08333333333333 0.45717877854586 63.546 > 1 2 Cu 0.53955297908366 0.08333333333333 0.45717877854586 63.546 > 1 3 Cu 0.03955297908366 0.41666666666667 0.45717877854586 63.546 > 1 4 Cu 0.53955297908366 0.41666666666667 0.45717877854586 63.546 > 1 5 Cu 0.03955297908366 0.75000000000000 0.45717877854586 63.546 > 1 6 Cu 0.53955297908366 0.75000000000000 0.45717877854586 63.546 > 1 7 Cu 0.46044702091634 0.25000000000000 0.54282122145414 63.546 > 2 8 Cu 0.96044702091634 0.25000000000000 0.54282122145414 63.546 > 2 9 Cu 0.46044702091634 0.58333333333333 0.54282122145414 63.546 > 2 10 Cu 0.96044702091634 0.58333333333333 0.54282122145414 63.546 > 2 11 Cu 0.46044702091634 0.91666666666667 0.54282122145414 63.546 > 2 12 Cu 0.96044702091634 0.91666666666667 0.54282122145414 63.546 > 2 13 Cu 0.21044702091634 0.25000000000000 0.95717877854586 63.546 > 3 14 Cu 0.71044702091634 0.25000000000000 0.95717877854586 63.546 > 3 15 Cu 0.21044702091634 0.58333333333333 0.95717877854586 63.546 > 3 16 Cu 0.71044702091634 0.58333333333333 0.95717877854586 63.546 > 3 17 Cu 0.21044702091634 0.91666666666667 0.95717877854586 63.546 > 3 18 Cu 0.71044702091634 0.91666666666667 0.95717877854586 63.546 > 3 19 Cu 0.28955297908366 0.08333333333333 0.04282122145414 63.546 > 4 20 Cu 0.78955297908366 0.08333333333333 0.04282122145414 63.546 > 4 21 Cu 0.28955297908366 0.41666666666667 0.04282122145414 63.546 > 4 22 Cu 0.78955297908366 0.41666666666667 0.04282122145414 63.546 > 4 23 Cu 0.28955297908366 0.75000000000000 0.04282122145414 63.546 > 4 24 Cu 0.78955297908366 0.75000000000000 0.04282122145414 63.546 > 4 *25 Cu 0.47301094895012 0.25000000000000 0.11380293435567 63.546 > 5 26 Cu 0.97301094895012 0.25000000000000 0.11380293435567 63.546 > 5 27 Cu 0.47301094895012 0.58333333333333 0.11380293435567 63.546 > 5 28 Cu 0.97301094895012 0.58333333333333 0.11380293435567 63.546 > 5 29 Cu 0.47301094895012 0.91666666666667 0.11380293435567 63.546 > 5 30 Cu 0.97301094895012 0.91666666666667 0.11380293435567 63.546 > 5 31 Cu 0.02698905104988 0.08333333333333 0.88619706564433 63.546 > 6 32 Cu 0.52698905104988 0.08333333333333 0.88619706564433 63.546 > 6 33 Cu 0.02698905104988 0.41666666666667 0.88619706564433 63.546 > 6 34 Cu 0.52698905104988 0.41666666666667 0.88619706564433 63.546 > 6 35 Cu 0.02698905104988 0.75000000000000 0.88619706564433 63.546 > 6 36 Cu 0.52698905104988 0.75000000000000 0.88619706564433 63.546 > 6 37 Cu 0.22301094895012 0.25000000000000 0.38619706564433 63.546 > 7 38 Cu 0.72301094895012 0.25000000000000 0.38619706564433 63.546 > 7 39 Cu 0.22301094895012 0.58333333333333 0.38619706564433 63.546 > 7 40 Cu 0.72301094895012 0.58333333333333 0.38619706564433 63.546 > 7 41 Cu 0.22301094895012 0.91666666666667 0.38619706564433 63.546 > 7 42 Cu 0.72301094895012 0.91666666666667 0.38619706564433 63.546 > 7 43 Cu 0.27698905104988 0.08333333333333 0.61380293435567 63.546 > 8 44 Cu 0.77698905104988 0.08333333333333 0.61380293435567 63.546 > 8 45 Cu 0.27698905104988 0.41666666666667 0.61380293435567 63.546 > 8 46 Cu 0.77698905104988 0.41666666666667 0.61380293435567 63.546 > 8 47 Cu 0.27698905104988 0.75000000000000 0.61380293435567 63.546 > 8 48 Cu 0.77698905104988 0.75000000000000 0.61380293435567 63.546 > 8 *49 Se 0.42141987421255 0.08333333333333 0.03968954198703 78.960 > 9 50 Se 0.92141987421255 0.08333333333333 0.03968954198703 78.960 > 9 51 Se 0.42141987421255 0.41666666666667 0.03968954198703 78.960 > 9 52 Se 0.92141987421255 0.41666666666667 0.03968954198703 78.960 > 9 53 Se 0.42141987421255 0.75000000000000 0.03968954198703 78.960 > 9 54 Se 0.92141987421255 0.75000000000000 0.03968954198703 78.960 > 9 55 Se 0.07858012578745 0.25000000000000 0.96031045801297 78.960 > 10 56 Se 0.57858012578745 0.25000000000000 0.96031045801297 78.960 > 10 57 Se 0.07858012578745 0.58333333333333 0.96031045801297 78.960 > 10 58 Se 0.57858012578745 0.58333333333333 0.96031045801297 78.960 > 10 59 Se 0.07858012578745 0.91666666666667 0.96031045801297 78.960 > 10 60 Se 0.57858012578745 0.91666666666667 0.96031045801297 78.960 > 10 61 Se 0.32858012578745 0.25000000000000 0.53968954198703 78.960 > 11 62 Se 0.82858012578745 0.25000000000000 0.53968954198703 78.960 > 11 63 Se 0.32858012578745 0.58333333333333 0.53968954198703 78.960 > 11 64 Se 0.82858012578745 0.58333333333333 0.53968954198703 78.960 > 11 65 Se 0.32858012578745 0.91666666666667 0.53968954198703 78.960 > 11 66 Se 0.82858012578745 0.91666666666667 0.53968954198703 78.960 > 11 67 Se 0.17141987421255 0.08333333333333 0.46031045801297 78.960 > 12 68 Se 0.67141987421255 0.08333333333333 0.46031045801297 78.960 > 12 69 Se 0.17141987421255 0.41666666666667 0.46031045801297 78.960 > 12 70 Se 0.67141987421255 0.41666666666667 0.46031045801297 78.960 > 12 71 Se 0.17141987421255 0.75000000000000 0.46031045801297 78.960 > 12 72 Se 0.67141987421255 0.75000000000000 0.46031045801297 78.960 > 12 *73 Se 0.26269769153908 0.25000000000000 0.16825469192038 78.960 > 13 74 Se 0.76269769153908 0.25000000000000 0.16825469192038 78.960 > 13 75 Se 0.26269769153908 0.58333333333333 0.16825469192038 78.960 > 13 76 Se 0.76269769153908 0.58333333333333 0.16825469192038 78.960 > 13 77 Se 0.26269769153908 0.91666666666667 0.16825469192038 78.960 > 13 78 Se 0.76269769153908 0.91666666666667 0.16825469192038 78.960 > 13 79 Se 0.23730230846092 0.08333333333333 0.83174530807962 78.960 > 14 80 Se 0.73730230846092 0.08333333333333 0.83174530807962 78.960 > 14 81 Se 0.23730230846092 0.41666666666667 0.83174530807962 78.960 > 14 82 Se 0.73730230846092 0.41666666666667 0.83174530807962 78.960 > 14 83 Se 0.23730230846092 0.75000000000000 0.83174530807962 78.960 > 14 84 Se 0.73730230846092 0.75000000000000 0.83174530807962 78.960 > 14 85 Se 0.01269769153908 0.25000000000000 0.33174530807962 78.960 > 15 86 Se 0.51269769153908 0.25000000000000 0.33174530807962 78.960 > 15 87 Se 0.01269769153908 0.58333333333333 0.33174530807962 78.960 > 15 88 Se 0.51269769153908 0.58333333333333 0.33174530807962 78.960 > 15 89 Se 0.01269769153908 0.91666666666667 0.33174530807962 78.960 > 15 90 Se 0.51269769153908 0.91666666666667 0.33174530807962 78.960 > 15 91 Se 0.48730230846092 0.08333333333333 0.66825469192038 78.960 > 16 92 Se 0.98730230846092 0.08333333333333 0.66825469192038 78.960 > 16 93 Se 0.48730230846092 0.41666666666667 0.66825469192038 78.960 > 16 94 Se 0.98730230846092 0.41666666666667 0.66825469192038 78.960 > 16 95 Se 0.48730230846092 0.75000000000000 0.66825469192038 78.960 > 16 96 Se 0.98730230846092 0.75000000000000 0.66825469192038 78.960 > 16 *97 Ba 0.37853847690809 0.25000000000000 0.82417171276448 137.327 > 17 98 Ba 0.87853847690809 0.25000000000000 0.82417171276448 137.327 > 17 99 Ba 0.37853847690809 0.58333333333333 0.82417171276448 137.327 > 17 100 Ba 0.87853847690809 0.58333333333333 0.82417171276448 137.327 > 17 101 Ba 0.37853847690809 0.91666666666667 0.82417171276448 137.327 > 17 102 Ba 0.87853847690809 0.91666666666667 0.82417171276448 137.327 > 17 103 Ba 0.12146152309191 0.08333333333333 0.17582828723552 137.327 > 18 104 Ba 0.62146152309191 0.08333333333333 0.17582828723552 137.327 > 18 105 Ba 0.12146152309191 0.41666666666667 0.17582828723552 137.327 > 18 106 Ba 0.62146152309191 0.41666666666667 0.17582828723552 137.327 > 18 107 Ba 0.12146152309191 0.75000000000000 0.17582828723552 137.327 > 18 108 Ba 0.62146152309191 0.75000000000000 0.17582828723552 137.327 > 18 109 Ba 0.12853847690809 0.25000000000000 0.67582828723552 137.327 > 19 110 Ba 0.62853847690809 0.25000000000000 0.67582828723552 137.327 > 19 111 Ba 0.12853847690809 0.58333333333333 0.67582828723552 137.327 > 19 112 Ba 0.62853847690809 0.58333333333333 0.67582828723552 137.327 > 19 113 Ba 0.12853847690809 0.91666666666667 0.67582828723552 137.327 > 19 114 Ba 0.62853847690809 0.91666666666667 0.67582828723552 137.327 > 19 115 Ba 0.37146152309191 0.08333333333333 0.32417171276448 137.327 > 20 116 Ba 0.87146152309191 0.08333333333333 0.32417171276448 137.327 > 20 117 Ba 0.37146152309191 0.41666666666667 0.32417171276448 137.327 > 20 118 Ba 0.87146152309191 0.41666666666667 0.32417171276448 137.327 > 20 119 Ba 0.37146152309191 0.75000000000000 0.32417171276448 137.327 > 20 120 Ba 0.87146152309191 0.75000000000000 0.32417171276448 137.327 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.8513733 0.0000000 0.0000000 0.0000000 21.0081710 0.0000000 0.0000000 0.0000000 15.5723294 -------------------------- Born effective charges -------------------------- 1 Cu 0.9811351 0.0000000 -0.1601227 0.0000000 1.9218127 0.0000000 -0.2021300 0.0000000 0.9800976 2 Cu 0.9811351 0.0000000 -0.1601227 0.0000000 1.9218127 0.0000000 -0.2021300 0.0000000 0.9800976 3 Cu 0.9811351 0.0000000 0.1601227 0.0000000 1.9218127 0.0000000 0.2021300 0.0000000 0.9800976 4 Cu 0.9811351 0.0000000 0.1601227 0.0000000 1.9218127 0.0000000 0.2021300 0.0000000 0.9800976 5 Cu 0.6464844 0.0000000 0.0453725 0.0000000 1.1480247 0.0000000 -0.0702959 0.0000000 1.3968280 6 Cu 0.6464844 0.0000000 0.0453725 0.0000000 1.1480247 0.0000000 -0.0702959 0.0000000 1.3968280 7 Cu 0.6464844 0.0000000 -0.0453725 0.0000000 1.1480247 0.0000000 0.0702959 0.0000000 1.3968280 8 Cu 0.6464844 0.0000000 -0.0453725 0.0000000 1.1480247 0.0000000 0.0702959 0.0000000 1.3968280 9 Se -2.4379308 0.0000000 -0.0025833 0.0000000 -2.1758817 0.0000000 0.1943779 0.0000000 -2.8842348 10 Se -2.4379308 0.0000000 -0.0025833 0.0000000 -2.1758817 0.0000000 0.1943779 0.0000000 -2.8842348 11 Se -2.4379308 0.0000000 0.0025833 0.0000000 -2.1758817 0.0000000 -0.1943779 0.0000000 -2.8842348 12 Se -2.4379308 0.0000000 0.0025833 0.0000000 -2.1758817 0.0000000 -0.1943779 0.0000000 -2.8842348 13 Se -2.1431958 0.0000000 -0.1568257 0.0000000 -3.6386378 0.0000000 -0.4083423 0.0000000 -2.9322997 14 Se -2.1431958 0.0000000 -0.1568257 0.0000000 -3.6386378 0.0000000 -0.4083423 0.0000000 -2.9322997 15 Se -2.1431958 0.0000000 0.1568257 0.0000000 -3.6386378 0.0000000 0.4083423 0.0000000 -2.9322997 16 Se -2.1431958 0.0000000 0.1568257 0.0000000 -3.6386378 0.0000000 0.4083423 0.0000000 -2.9322997 17 Ba 2.9535071 0.0000000 0.4093040 0.0000000 2.7446821 0.0000000 -0.3666294 0.0000000 3.4396090 18 Ba 2.9535071 0.0000000 0.4093040 0.0000000 2.7446821 0.0000000 -0.3666294 0.0000000 3.4396090 19 Ba 2.9535071 0.0000000 -0.4093040 0.0000000 2.7446821 0.0000000 0.3666294 0.0000000 3.4396090 20 Ba 2.9535071 0.0000000 -0.4093040 0.0000000 2.7446821 0.0000000 0.3666294 0.0000000 3.4396090 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 11220/11220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1490 Number of blocks in projector: 1490 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: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 200 Use standard eigh solver. Tree of FC basis block matrices: - (1490, 1465), data: False |-- (200, 200), data: True |-- (200, 200), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (400, 390), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 320 - Time: 2.127 Solver_block: 200 / 320 - Time: 2.133 Solver_block: 300 / 320 - Time: 2.132 Solver_block: 320 / 320 - Time: 0.525 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.950 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 360/360 Permutation basis: 11220/11220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1490 Number of blocks in projector: 1490 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: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 200 Use standard eigh solver. Tree of FC basis block matrices: - (1490, 1465), data: False |-- (200, 200), data: True |-- (200, 200), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (400, 390), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) 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 20:13:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:13:56]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.406472109999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.155771780000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.666581399999998 Atomic positions (fractional): 1 Cu 0.07910595816731 0.25000000000000 0.45717877854586 63.546 2 Cu 0.92089404183269 0.75000000000000 0.54282122145414 63.546 3 Cu 0.42089404183269 0.75000000000000 0.95717877854586 63.546 4 Cu 0.57910595816731 0.25000000000000 0.04282122145414 63.546 5 Cu 0.94602189790024 0.75000000000000 0.11380293435567 63.546 6 Cu 0.05397810209977 0.25000000000000 0.88619706564433 63.546 7 Cu 0.44602189790023 0.75000000000000 0.38619706564433 63.546 8 Cu 0.55397810209976 0.25000000000000 0.61380293435567 63.546 9 Se 0.84283974842511 0.25000000000000 0.03968954198703 78.960 10 Se 0.15716025157489 0.75000000000000 0.96031045801297 78.960 11 Se 0.65716025157489 0.75000000000000 0.53968954198703 78.960 12 Se 0.34283974842511 0.25000000000000 0.46031045801297 78.960 13 Se 0.52539538307816 0.75000000000000 0.16825469192038 78.960 14 Se 0.47460461692184 0.25000000000000 0.83174530807962 78.960 15 Se 0.02539538307816 0.75000000000000 0.33174530807962 78.960 16 Se 0.97460461692184 0.25000000000000 0.66825469192038 78.960 17 Ba 0.75707695381618 0.75000000000000 0.82417171276448 137.327 18 Ba 0.24292304618382 0.25000000000000 0.17582828723552 137.327 19 Ba 0.25707695381618 0.75000000000000 0.67582828723552 137.327 20 Ba 0.74292304618382 0.25000000000000 0.32417171276448 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.812944219999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.467315340000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.666581399999998 Atomic positions (fractional): 1 Cu 0.03955297908366 0.08333333333333 0.45717877854586 63.546 > 1 2 Cu 0.53955297908366 0.08333333333333 0.45717877854586 63.546 > 1 3 Cu 0.03955297908366 0.41666666666667 0.45717877854586 63.546 > 1 4 Cu 0.53955297908366 0.41666666666667 0.45717877854586 63.546 > 1 5 Cu 0.03955297908366 0.75000000000000 0.45717877854586 63.546 > 1 6 Cu 0.53955297908366 0.75000000000000 0.45717877854586 63.546 > 1 7 Cu 0.46044702091634 0.25000000000000 0.54282122145414 63.546 > 7 8 Cu 0.96044702091634 0.25000000000000 0.54282122145414 63.546 > 7 9 Cu 0.46044702091634 0.58333333333333 0.54282122145414 63.546 > 7 10 Cu 0.96044702091634 0.58333333333333 0.54282122145414 63.546 > 7 11 Cu 0.46044702091634 0.91666666666667 0.54282122145414 63.546 > 7 12 Cu 0.96044702091634 0.91666666666667 0.54282122145414 63.546 > 7 13 Cu 0.21044702091634 0.25000000000000 0.95717877854586 63.546 > 13 14 Cu 0.71044702091634 0.25000000000000 0.95717877854586 63.546 > 13 15 Cu 0.21044702091634 0.58333333333333 0.95717877854586 63.546 > 13 16 Cu 0.71044702091634 0.58333333333333 0.95717877854586 63.546 > 13 17 Cu 0.21044702091634 0.91666666666667 0.95717877854586 63.546 > 13 18 Cu 0.71044702091634 0.91666666666667 0.95717877854586 63.546 > 13 19 Cu 0.28955297908366 0.08333333333333 0.04282122145414 63.546 > 19 20 Cu 0.78955297908366 0.08333333333333 0.04282122145414 63.546 > 19 21 Cu 0.28955297908366 0.41666666666667 0.04282122145414 63.546 > 19 22 Cu 0.78955297908366 0.41666666666667 0.04282122145414 63.546 > 19 23 Cu 0.28955297908366 0.75000000000000 0.04282122145414 63.546 > 19 24 Cu 0.78955297908366 0.75000000000000 0.04282122145414 63.546 > 19 25 Cu 0.47301094895012 0.25000000000000 0.11380293435567 63.546 > 25 26 Cu 0.97301094895012 0.25000000000000 0.11380293435567 63.546 > 25 27 Cu 0.47301094895012 0.58333333333333 0.11380293435567 63.546 > 25 28 Cu 0.97301094895012 0.58333333333333 0.11380293435567 63.546 > 25 29 Cu 0.47301094895012 0.91666666666667 0.11380293435567 63.546 > 25 30 Cu 0.97301094895012 0.91666666666667 0.11380293435567 63.546 > 25 31 Cu 0.02698905104988 0.08333333333333 0.88619706564433 63.546 > 31 32 Cu 0.52698905104988 0.08333333333333 0.88619706564433 63.546 > 31 33 Cu 0.02698905104988 0.41666666666667 0.88619706564433 63.546 > 31 34 Cu 0.52698905104988 0.41666666666667 0.88619706564433 63.546 > 31 35 Cu 0.02698905104988 0.75000000000000 0.88619706564433 63.546 > 31 36 Cu 0.52698905104988 0.75000000000000 0.88619706564433 63.546 > 31 37 Cu 0.22301094895012 0.25000000000000 0.38619706564433 63.546 > 37 38 Cu 0.72301094895012 0.25000000000000 0.38619706564433 63.546 > 37 39 Cu 0.22301094895012 0.58333333333333 0.38619706564433 63.546 > 37 40 Cu 0.72301094895012 0.58333333333333 0.38619706564433 63.546 > 37 41 Cu 0.22301094895012 0.91666666666667 0.38619706564433 63.546 > 37 42 Cu 0.72301094895012 0.91666666666667 0.38619706564433 63.546 > 37 43 Cu 0.27698905104988 0.08333333333333 0.61380293435567 63.546 > 43 44 Cu 0.77698905104988 0.08333333333333 0.61380293435567 63.546 > 43 45 Cu 0.27698905104988 0.41666666666667 0.61380293435567 63.546 > 43 46 Cu 0.77698905104988 0.41666666666667 0.61380293435567 63.546 > 43 47 Cu 0.27698905104988 0.75000000000000 0.61380293435567 63.546 > 43 48 Cu 0.77698905104988 0.75000000000000 0.61380293435567 63.546 > 43 49 Se 0.42141987421255 0.08333333333333 0.03968954198703 78.960 > 49 50 Se 0.92141987421255 0.08333333333333 0.03968954198703 78.960 > 49 51 Se 0.42141987421255 0.41666666666667 0.03968954198703 78.960 > 49 52 Se 0.92141987421255 0.41666666666667 0.03968954198703 78.960 > 49 53 Se 0.42141987421255 0.75000000000000 0.03968954198703 78.960 > 49 54 Se 0.92141987421255 0.75000000000000 0.03968954198703 78.960 > 49 55 Se 0.07858012578745 0.25000000000000 0.96031045801297 78.960 > 55 56 Se 0.57858012578745 0.25000000000000 0.96031045801297 78.960 > 55 57 Se 0.07858012578745 0.58333333333333 0.96031045801297 78.960 > 55 58 Se 0.57858012578745 0.58333333333333 0.96031045801297 78.960 > 55 59 Se 0.07858012578745 0.91666666666667 0.96031045801297 78.960 > 55 60 Se 0.57858012578745 0.91666666666667 0.96031045801297 78.960 > 55 61 Se 0.32858012578745 0.25000000000000 0.53968954198703 78.960 > 61 62 Se 0.82858012578745 0.25000000000000 0.53968954198703 78.960 > 61 63 Se 0.32858012578745 0.58333333333333 0.53968954198703 78.960 > 61 64 Se 0.82858012578745 0.58333333333333 0.53968954198703 78.960 > 61 65 Se 0.32858012578745 0.91666666666667 0.53968954198703 78.960 > 61 66 Se 0.82858012578745 0.91666666666667 0.53968954198703 78.960 > 61 67 Se 0.17141987421255 0.08333333333333 0.46031045801297 78.960 > 67 68 Se 0.67141987421255 0.08333333333333 0.46031045801297 78.960 > 67 69 Se 0.17141987421255 0.41666666666667 0.46031045801297 78.960 > 67 70 Se 0.67141987421255 0.41666666666667 0.46031045801297 78.960 > 67 71 Se 0.17141987421255 0.75000000000000 0.46031045801297 78.960 > 67 72 Se 0.67141987421255 0.75000000000000 0.46031045801297 78.960 > 67 73 Se 0.26269769153908 0.25000000000000 0.16825469192038 78.960 > 73 74 Se 0.76269769153908 0.25000000000000 0.16825469192038 78.960 > 73 75 Se 0.26269769153908 0.58333333333333 0.16825469192038 78.960 > 73 76 Se 0.76269769153908 0.58333333333333 0.16825469192038 78.960 > 73 77 Se 0.26269769153908 0.91666666666667 0.16825469192038 78.960 > 73 78 Se 0.76269769153908 0.91666666666667 0.16825469192038 78.960 > 73 79 Se 0.23730230846092 0.08333333333333 0.83174530807962 78.960 > 79 80 Se 0.73730230846092 0.08333333333333 0.83174530807962 78.960 > 79 81 Se 0.23730230846092 0.41666666666667 0.83174530807962 78.960 > 79 82 Se 0.73730230846092 0.41666666666667 0.83174530807962 78.960 > 79 83 Se 0.23730230846092 0.75000000000000 0.83174530807962 78.960 > 79 84 Se 0.73730230846092 0.75000000000000 0.83174530807962 78.960 > 79 85 Se 0.01269769153908 0.25000000000000 0.33174530807962 78.960 > 85 86 Se 0.51269769153908 0.25000000000000 0.33174530807962 78.960 > 85 87 Se 0.01269769153908 0.58333333333333 0.33174530807962 78.960 > 85 88 Se 0.51269769153908 0.58333333333333 0.33174530807962 78.960 > 85 89 Se 0.01269769153908 0.91666666666667 0.33174530807962 78.960 > 85 90 Se 0.51269769153908 0.91666666666667 0.33174530807962 78.960 > 85 91 Se 0.48730230846092 0.08333333333333 0.66825469192038 78.960 > 91 92 Se 0.98730230846092 0.08333333333333 0.66825469192038 78.960 > 91 93 Se 0.48730230846092 0.41666666666667 0.66825469192038 78.960 > 91 94 Se 0.98730230846092 0.41666666666667 0.66825469192038 78.960 > 91 95 Se 0.48730230846092 0.75000000000000 0.66825469192038 78.960 > 91 96 Se 0.98730230846092 0.75000000000000 0.66825469192038 78.960 > 91 97 Ba 0.37853847690809 0.25000000000000 0.82417171276448 137.327 > 97 98 Ba 0.87853847690809 0.25000000000000 0.82417171276448 137.327 > 97 99 Ba 0.37853847690809 0.58333333333333 0.82417171276448 137.327 > 97 100 Ba 0.87853847690809 0.58333333333333 0.82417171276448 137.327 > 97 101 Ba 0.37853847690809 0.91666666666667 0.82417171276448 137.327 > 97 102 Ba 0.87853847690809 0.91666666666667 0.82417171276448 137.327 > 97 103 Ba 0.12146152309191 0.08333333333333 0.17582828723552 137.327 > 103 104 Ba 0.62146152309191 0.08333333333333 0.17582828723552 137.327 > 103 105 Ba 0.12146152309191 0.41666666666667 0.17582828723552 137.327 > 103 106 Ba 0.62146152309191 0.41666666666667 0.17582828723552 137.327 > 103 107 Ba 0.12146152309191 0.75000000000000 0.17582828723552 137.327 > 103 108 Ba 0.62146152309191 0.75000000000000 0.17582828723552 137.327 > 103 109 Ba 0.12853847690809 0.25000000000000 0.67582828723552 137.327 > 109 110 Ba 0.62853847690809 0.25000000000000 0.67582828723552 137.327 > 109 111 Ba 0.12853847690809 0.58333333333333 0.67582828723552 137.327 > 109 112 Ba 0.62853847690809 0.58333333333333 0.67582828723552 137.327 > 109 113 Ba 0.12853847690809 0.91666666666667 0.67582828723552 137.327 > 109 114 Ba 0.62853847690809 0.91666666666667 0.67582828723552 137.327 > 109 115 Ba 0.37146152309191 0.08333333333333 0.32417171276448 137.327 > 115 116 Ba 0.87146152309191 0.08333333333333 0.32417171276448 137.327 > 115 117 Ba 0.37146152309191 0.41666666666667 0.32417171276448 137.327 > 115 118 Ba 0.87146152309191 0.41666666666667 0.32417171276448 137.327 > 115 119 Ba 0.37146152309191 0.75000000000000 0.32417171276448 137.327 > 115 120 Ba 0.87146152309191 0.75000000000000 0.32417171276448 137.327 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.8513733 0.0000000 0.0000000 0.0000000 21.0081710 0.0000000 0.0000000 0.0000000 15.5723294 -------------------------- Born effective charges -------------------------- 1 Cu 0.9811351 0.0000000 -0.1601227 0.0000000 1.9218127 0.0000000 -0.2021300 0.0000000 0.9800976 2 Cu 0.9811351 0.0000000 -0.1601227 0.0000000 1.9218127 0.0000000 -0.2021300 0.0000000 0.9800976 3 Cu 0.9811351 0.0000000 0.1601227 0.0000000 1.9218127 0.0000000 0.2021300 0.0000000 0.9800976 4 Cu 0.9811351 0.0000000 0.1601227 0.0000000 1.9218127 0.0000000 0.2021300 0.0000000 0.9800976 5 Cu 0.6464844 0.0000000 0.0453725 0.0000000 1.1480247 0.0000000 -0.0702959 0.0000000 1.3968280 6 Cu 0.6464844 0.0000000 0.0453725 0.0000000 1.1480247 0.0000000 -0.0702959 0.0000000 1.3968280 7 Cu 0.6464844 0.0000000 -0.0453725 0.0000000 1.1480247 0.0000000 0.0702959 0.0000000 1.3968280 8 Cu 0.6464844 0.0000000 -0.0453725 0.0000000 1.1480247 0.0000000 0.0702959 0.0000000 1.3968280 9 Se -2.4379308 0.0000000 -0.0025833 0.0000000 -2.1758817 0.0000000 0.1943779 0.0000000 -2.8842348 10 Se -2.4379308 0.0000000 -0.0025833 0.0000000 -2.1758817 0.0000000 0.1943779 0.0000000 -2.8842348 11 Se -2.4379308 0.0000000 0.0025833 0.0000000 -2.1758817 0.0000000 -0.1943779 0.0000000 -2.8842348 12 Se -2.4379308 0.0000000 0.0025833 0.0000000 -2.1758817 0.0000000 -0.1943779 0.0000000 -2.8842348 13 Se -2.1431958 0.0000000 -0.1568257 0.0000000 -3.6386378 0.0000000 -0.4083423 0.0000000 -2.9322997 14 Se -2.1431958 0.0000000 -0.1568257 0.0000000 -3.6386378 0.0000000 -0.4083423 0.0000000 -2.9322997 15 Se -2.1431958 0.0000000 0.1568257 0.0000000 -3.6386378 0.0000000 0.4083423 0.0000000 -2.9322997 16 Se -2.1431958 0.0000000 0.1568257 0.0000000 -3.6386378 0.0000000 0.4083423 0.0000000 -2.9322997 17 Ba 2.9535071 0.0000000 0.4093040 0.0000000 2.7446821 0.0000000 -0.3666294 0.0000000 3.4396090 18 Ba 2.9535071 0.0000000 0.4093040 0.0000000 2.7446821 0.0000000 -0.3666294 0.0000000 3.4396090 19 Ba 2.9535071 0.0000000 -0.4093040 0.0000000 2.7446821 0.0000000 0.3666294 0.0000000 3.4396090 20 Ba 2.9535071 0.0000000 -0.4093040 0.0000000 2.7446821 0.0000000 0.3666294 0.0000000 3.4396090 ---------------------------------------------------------------------------- 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[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 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: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) 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 20:14:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:14:16]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.406472109999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.155771780000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.666581399999998 Atomic positions (fractional): 1 Cu 0.07910595816731 0.25000000000000 0.45717877854586 63.546 2 Cu 0.92089404183269 0.75000000000000 0.54282122145414 63.546 3 Cu 0.42089404183269 0.75000000000000 0.95717877854586 63.546 4 Cu 0.57910595816731 0.25000000000000 0.04282122145414 63.546 5 Cu 0.94602189790024 0.75000000000000 0.11380293435567 63.546 6 Cu 0.05397810209977 0.25000000000000 0.88619706564433 63.546 7 Cu 0.44602189790023 0.75000000000000 0.38619706564433 63.546 8 Cu 0.55397810209976 0.25000000000000 0.61380293435567 63.546 9 Se 0.84283974842511 0.25000000000000 0.03968954198703 78.960 10 Se 0.15716025157489 0.75000000000000 0.96031045801297 78.960 11 Se 0.65716025157489 0.75000000000000 0.53968954198703 78.960 12 Se 0.34283974842511 0.25000000000000 0.46031045801297 78.960 13 Se 0.52539538307816 0.75000000000000 0.16825469192038 78.960 14 Se 0.47460461692184 0.25000000000000 0.83174530807962 78.960 15 Se 0.02539538307816 0.75000000000000 0.33174530807962 78.960 16 Se 0.97460461692184 0.25000000000000 0.66825469192038 78.960 17 Ba 0.75707695381618 0.75000000000000 0.82417171276448 137.327 18 Ba 0.24292304618382 0.25000000000000 0.17582828723552 137.327 19 Ba 0.25707695381618 0.75000000000000 0.67582828723552 137.327 20 Ba 0.74292304618382 0.25000000000000 0.32417171276448 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.812944219999999 0.000000000000000 0.000000000000000 b 0.000000000000000 12.467315340000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.666581399999998 Atomic positions (fractional): 1 Cu 0.03955297908366 0.08333333333333 0.45717877854586 63.546 > 1 2 Cu 0.53955297908366 0.08333333333333 0.45717877854586 63.546 > 1 3 Cu 0.03955297908366 0.41666666666667 0.45717877854586 63.546 > 1 4 Cu 0.53955297908366 0.41666666666667 0.45717877854586 63.546 > 1 5 Cu 0.03955297908366 0.75000000000000 0.45717877854586 63.546 > 1 6 Cu 0.53955297908366 0.75000000000000 0.45717877854586 63.546 > 1 7 Cu 0.46044702091634 0.25000000000000 0.54282122145414 63.546 > 7 8 Cu 0.96044702091634 0.25000000000000 0.54282122145414 63.546 > 7 9 Cu 0.46044702091634 0.58333333333333 0.54282122145414 63.546 > 7 10 Cu 0.96044702091634 0.58333333333333 0.54282122145414 63.546 > 7 11 Cu 0.46044702091634 0.91666666666667 0.54282122145414 63.546 > 7 12 Cu 0.96044702091634 0.91666666666667 0.54282122145414 63.546 > 7 13 Cu 0.21044702091634 0.25000000000000 0.95717877854586 63.546 > 13 14 Cu 0.71044702091634 0.25000000000000 0.95717877854586 63.546 > 13 15 Cu 0.21044702091634 0.58333333333333 0.95717877854586 63.546 > 13 16 Cu 0.71044702091634 0.58333333333333 0.95717877854586 63.546 > 13 17 Cu 0.21044702091634 0.91666666666667 0.95717877854586 63.546 > 13 18 Cu 0.71044702091634 0.91666666666667 0.95717877854586 63.546 > 13 19 Cu 0.28955297908366 0.08333333333333 0.04282122145414 63.546 > 19 20 Cu 0.78955297908366 0.08333333333333 0.04282122145414 63.546 > 19 21 Cu 0.28955297908366 0.41666666666667 0.04282122145414 63.546 > 19 22 Cu 0.78955297908366 0.41666666666667 0.04282122145414 63.546 > 19 23 Cu 0.28955297908366 0.75000000000000 0.04282122145414 63.546 > 19 24 Cu 0.78955297908366 0.75000000000000 0.04282122145414 63.546 > 19 25 Cu 0.47301094895012 0.25000000000000 0.11380293435567 63.546 > 25 26 Cu 0.97301094895012 0.25000000000000 0.11380293435567 63.546 > 25 27 Cu 0.47301094895012 0.58333333333333 0.11380293435567 63.546 > 25 28 Cu 0.97301094895012 0.58333333333333 0.11380293435567 63.546 > 25 29 Cu 0.47301094895012 0.91666666666667 0.11380293435567 63.546 > 25 30 Cu 0.97301094895012 0.91666666666667 0.11380293435567 63.546 > 25 31 Cu 0.02698905104988 0.08333333333333 0.88619706564433 63.546 > 31 32 Cu 0.52698905104988 0.08333333333333 0.88619706564433 63.546 > 31 33 Cu 0.02698905104988 0.41666666666667 0.88619706564433 63.546 > 31 34 Cu 0.52698905104988 0.41666666666667 0.88619706564433 63.546 > 31 35 Cu 0.02698905104988 0.75000000000000 0.88619706564433 63.546 > 31 36 Cu 0.52698905104988 0.75000000000000 0.88619706564433 63.546 > 31 37 Cu 0.22301094895012 0.25000000000000 0.38619706564433 63.546 > 37 38 Cu 0.72301094895012 0.25000000000000 0.38619706564433 63.546 > 37 39 Cu 0.22301094895012 0.58333333333333 0.38619706564433 63.546 > 37 40 Cu 0.72301094895012 0.58333333333333 0.38619706564433 63.546 > 37 41 Cu 0.22301094895012 0.91666666666667 0.38619706564433 63.546 > 37 42 Cu 0.72301094895012 0.91666666666667 0.38619706564433 63.546 > 37 43 Cu 0.27698905104988 0.08333333333333 0.61380293435567 63.546 > 43 44 Cu 0.77698905104988 0.08333333333333 0.61380293435567 63.546 > 43 45 Cu 0.27698905104988 0.41666666666667 0.61380293435567 63.546 > 43 46 Cu 0.77698905104988 0.41666666666667 0.61380293435567 63.546 > 43 47 Cu 0.27698905104988 0.75000000000000 0.61380293435567 63.546 > 43 48 Cu 0.77698905104988 0.75000000000000 0.61380293435567 63.546 > 43 49 Se 0.42141987421255 0.08333333333333 0.03968954198703 78.960 > 49 50 Se 0.92141987421255 0.08333333333333 0.03968954198703 78.960 > 49 51 Se 0.42141987421255 0.41666666666667 0.03968954198703 78.960 > 49 52 Se 0.92141987421255 0.41666666666667 0.03968954198703 78.960 > 49 53 Se 0.42141987421255 0.75000000000000 0.03968954198703 78.960 > 49 54 Se 0.92141987421255 0.75000000000000 0.03968954198703 78.960 > 49 55 Se 0.07858012578745 0.25000000000000 0.96031045801297 78.960 > 55 56 Se 0.57858012578745 0.25000000000000 0.96031045801297 78.960 > 55 57 Se 0.07858012578745 0.58333333333333 0.96031045801297 78.960 > 55 58 Se 0.57858012578745 0.58333333333333 0.96031045801297 78.960 > 55 59 Se 0.07858012578745 0.91666666666667 0.96031045801297 78.960 > 55 60 Se 0.57858012578745 0.91666666666667 0.96031045801297 78.960 > 55 61 Se 0.32858012578745 0.25000000000000 0.53968954198703 78.960 > 61 62 Se 0.82858012578745 0.25000000000000 0.53968954198703 78.960 > 61 63 Se 0.32858012578745 0.58333333333333 0.53968954198703 78.960 > 61 64 Se 0.82858012578745 0.58333333333333 0.53968954198703 78.960 > 61 65 Se 0.32858012578745 0.91666666666667 0.53968954198703 78.960 > 61 66 Se 0.82858012578745 0.91666666666667 0.53968954198703 78.960 > 61 67 Se 0.17141987421255 0.08333333333333 0.46031045801297 78.960 > 67 68 Se 0.67141987421255 0.08333333333333 0.46031045801297 78.960 > 67 69 Se 0.17141987421255 0.41666666666667 0.46031045801297 78.960 > 67 70 Se 0.67141987421255 0.41666666666667 0.46031045801297 78.960 > 67 71 Se 0.17141987421255 0.75000000000000 0.46031045801297 78.960 > 67 72 Se 0.67141987421255 0.75000000000000 0.46031045801297 78.960 > 67 73 Se 0.26269769153908 0.25000000000000 0.16825469192038 78.960 > 73 74 Se 0.76269769153908 0.25000000000000 0.16825469192038 78.960 > 73 75 Se 0.26269769153908 0.58333333333333 0.16825469192038 78.960 > 73 76 Se 0.76269769153908 0.58333333333333 0.16825469192038 78.960 > 73 77 Se 0.26269769153908 0.91666666666667 0.16825469192038 78.960 > 73 78 Se 0.76269769153908 0.91666666666667 0.16825469192038 78.960 > 73 79 Se 0.23730230846092 0.08333333333333 0.83174530807962 78.960 > 79 80 Se 0.73730230846092 0.08333333333333 0.83174530807962 78.960 > 79 81 Se 0.23730230846092 0.41666666666667 0.83174530807962 78.960 > 79 82 Se 0.73730230846092 0.41666666666667 0.83174530807962 78.960 > 79 83 Se 0.23730230846092 0.75000000000000 0.83174530807962 78.960 > 79 84 Se 0.73730230846092 0.75000000000000 0.83174530807962 78.960 > 79 85 Se 0.01269769153908 0.25000000000000 0.33174530807962 78.960 > 85 86 Se 0.51269769153908 0.25000000000000 0.33174530807962 78.960 > 85 87 Se 0.01269769153908 0.58333333333333 0.33174530807962 78.960 > 85 88 Se 0.51269769153908 0.58333333333333 0.33174530807962 78.960 > 85 89 Se 0.01269769153908 0.91666666666667 0.33174530807962 78.960 > 85 90 Se 0.51269769153908 0.91666666666667 0.33174530807962 78.960 > 85 91 Se 0.48730230846092 0.08333333333333 0.66825469192038 78.960 > 91 92 Se 0.98730230846092 0.08333333333333 0.66825469192038 78.960 > 91 93 Se 0.48730230846092 0.41666666666667 0.66825469192038 78.960 > 91 94 Se 0.98730230846092 0.41666666666667 0.66825469192038 78.960 > 91 95 Se 0.48730230846092 0.75000000000000 0.66825469192038 78.960 > 91 96 Se 0.98730230846092 0.75000000000000 0.66825469192038 78.960 > 91 97 Ba 0.37853847690809 0.25000000000000 0.82417171276448 137.327 > 97 98 Ba 0.87853847690809 0.25000000000000 0.82417171276448 137.327 > 97 99 Ba 0.37853847690809 0.58333333333333 0.82417171276448 137.327 > 97 100 Ba 0.87853847690809 0.58333333333333 0.82417171276448 137.327 > 97 101 Ba 0.37853847690809 0.91666666666667 0.82417171276448 137.327 > 97 102 Ba 0.87853847690809 0.91666666666667 0.82417171276448 137.327 > 97 103 Ba 0.12146152309191 0.08333333333333 0.17582828723552 137.327 > 103 104 Ba 0.62146152309191 0.08333333333333 0.17582828723552 137.327 > 103 105 Ba 0.12146152309191 0.41666666666667 0.17582828723552 137.327 > 103 106 Ba 0.62146152309191 0.41666666666667 0.17582828723552 137.327 > 103 107 Ba 0.12146152309191 0.75000000000000 0.17582828723552 137.327 > 103 108 Ba 0.62146152309191 0.75000000000000 0.17582828723552 137.327 > 103 109 Ba 0.12853847690809 0.25000000000000 0.67582828723552 137.327 > 109 110 Ba 0.62853847690809 0.25000000000000 0.67582828723552 137.327 > 109 111 Ba 0.12853847690809 0.58333333333333 0.67582828723552 137.327 > 109 112 Ba 0.62853847690809 0.58333333333333 0.67582828723552 137.327 > 109 113 Ba 0.12853847690809 0.91666666666667 0.67582828723552 137.327 > 109 114 Ba 0.62853847690809 0.91666666666667 0.67582828723552 137.327 > 109 115 Ba 0.37146152309191 0.08333333333333 0.32417171276448 137.327 > 115 116 Ba 0.87146152309191 0.08333333333333 0.32417171276448 137.327 > 115 117 Ba 0.37146152309191 0.41666666666667 0.32417171276448 137.327 > 115 118 Ba 0.87146152309191 0.41666666666667 0.32417171276448 137.327 > 115 119 Ba 0.37146152309191 0.75000000000000 0.32417171276448 137.327 > 115 120 Ba 0.87146152309191 0.75000000000000 0.32417171276448 137.327 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 11.8513733 0.0000000 0.0000000 0.0000000 21.0081710 0.0000000 0.0000000 0.0000000 15.5723294 -------------------------- Born effective charges -------------------------- 1 Cu 0.9811351 0.0000000 -0.1601227 0.0000000 1.9218127 0.0000000 -0.2021300 0.0000000 0.9800976 2 Cu 0.9811351 0.0000000 -0.1601227 0.0000000 1.9218127 0.0000000 -0.2021300 0.0000000 0.9800976 3 Cu 0.9811351 0.0000000 0.1601227 0.0000000 1.9218127 0.0000000 0.2021300 0.0000000 0.9800976 4 Cu 0.9811351 0.0000000 0.1601227 0.0000000 1.9218127 0.0000000 0.2021300 0.0000000 0.9800976 5 Cu 0.6464844 0.0000000 0.0453725 0.0000000 1.1480247 0.0000000 -0.0702959 0.0000000 1.3968280 6 Cu 0.6464844 0.0000000 0.0453725 0.0000000 1.1480247 0.0000000 -0.0702959 0.0000000 1.3968280 7 Cu 0.6464844 0.0000000 -0.0453725 0.0000000 1.1480247 0.0000000 0.0702959 0.0000000 1.3968280 8 Cu 0.6464844 0.0000000 -0.0453725 0.0000000 1.1480247 0.0000000 0.0702959 0.0000000 1.3968280 9 Se -2.4379308 0.0000000 -0.0025833 0.0000000 -2.1758817 0.0000000 0.1943779 0.0000000 -2.8842348 10 Se -2.4379308 0.0000000 -0.0025833 0.0000000 -2.1758817 0.0000000 0.1943779 0.0000000 -2.8842348 11 Se -2.4379308 0.0000000 0.0025833 0.0000000 -2.1758817 0.0000000 -0.1943779 0.0000000 -2.8842348 12 Se -2.4379308 0.0000000 0.0025833 0.0000000 -2.1758817 0.0000000 -0.1943779 0.0000000 -2.8842348 13 Se -2.1431958 0.0000000 -0.1568257 0.0000000 -3.6386378 0.0000000 -0.4083423 0.0000000 -2.9322997 14 Se -2.1431958 0.0000000 -0.1568257 0.0000000 -3.6386378 0.0000000 -0.4083423 0.0000000 -2.9322997 15 Se -2.1431958 0.0000000 0.1568257 0.0000000 -3.6386378 0.0000000 0.4083423 0.0000000 -2.9322997 16 Se -2.1431958 0.0000000 0.1568257 0.0000000 -3.6386378 0.0000000 0.4083423 0.0000000 -2.9322997 17 Ba 2.9535071 0.0000000 0.4093040 0.0000000 2.7446821 0.0000000 -0.3666294 0.0000000 3.4396090 18 Ba 2.9535071 0.0000000 0.4093040 0.0000000 2.7446821 0.0000000 -0.3666294 0.0000000 3.4396090 19 Ba 2.9535071 0.0000000 -0.4093040 0.0000000 2.7446821 0.0000000 0.3666294 0.0000000 3.4396090 20 Ba 2.9535071 0.0000000 -0.4093040 0.0000000 2.7446821 0.0000000 0.3666294 0.0000000 3.4396090 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- 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 12 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.56, Number of G-points: 293, Lambda: 0.23 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/63) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 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 1.520 ( 0.000 0.000 0.000) 0.000 1.672 ( 0.000 0.000 0.000) 0.000 1.682 ( 0.000 0.000 0.000) 0.000 1.701 ( 0.000 0.000 0.000) 0.000 1.837 ( 0.000 0.000 0.000) 0.000 1.901 ( 0.000 0.000 0.000) 0.000 1.911 ( 0.000 0.000 0.000) 0.000 1.964 ( 0.000 0.000 0.000) 0.000 2.012 ( 0.000 0.000 0.000) 0.000 2.071 ( 0.000 0.000 0.000) 0.000 2.116 ( 0.000 0.000 0.000) 0.000 2.132 ( 0.000 0.000 0.000) 0.000 2.210 ( 0.000 0.000 0.000) 0.000 2.322 ( 0.000 0.000 0.000) 0.000 2.371 ( 0.000 0.000 0.000) 0.000 2.510 ( 0.000 0.000 0.000) 0.000 2.546 ( 0.000 0.000 0.000) 0.000 2.651 ( 0.000 0.000 0.000) 0.000 2.737 ( 0.000 0.000 0.000) 0.000 2.771 ( 0.000 0.000 0.000) 0.000 2.792 ( 0.000 0.000 0.000) 0.000 2.914 ( 0.000 0.000 0.000) 0.000 2.930 ( 0.000 0.000 0.000) 0.000 3.013 ( 0.000 0.000 0.000) 0.000 3.071 ( 0.000 0.000 0.000) 0.000 3.128 ( 0.000 0.000 0.000) 0.000 3.194 ( 0.000 0.000 0.000) 0.000 3.215 ( 0.000 0.000 0.000) 0.000 3.368 ( 0.000 0.000 0.000) 0.000 3.542 ( 0.000 0.000 0.000) 0.000 3.563 ( 0.000 0.000 0.000) 0.000 3.761 ( 0.000 0.000 0.000) 0.000 3.836 ( 0.000 0.000 0.000) 0.000 3.840 ( 0.000 0.000 0.000) 0.000 3.850 ( 0.000 0.000 0.000) 0.000 4.208 ( 0.000 0.000 0.000) 0.000 4.306 ( 0.000 0.000 0.000) 0.000 4.319 ( 0.000 0.000 0.000) 0.000 4.651 ( 0.000 0.000 0.000) 0.000 4.713 ( 0.000 0.000 0.000) 0.000 4.725 ( 0.000 0.000 0.000) 0.000 4.725 ( 0.000 0.000 0.000) 0.000 4.732 ( 0.000 0.000 0.000) 0.000 4.857 ( 0.000 0.000 0.000) 0.000 5.000 ( 0.000 0.000 0.000) 0.000 5.085 ( 0.000 0.000 0.000) 0.000 5.195 ( 0.000 0.000 0.000) 0.000 5.664 ( 0.000 0.000 0.000) 0.000 5.692 ( 0.000 0.000 0.000) 0.000 5.709 ( 0.000 0.000 0.000) 0.000 5.777 ( 0.000 0.000 0.000) 0.000 5.782 ( 0.000 0.000 0.000) 0.000 5.907 ( 0.000 0.000 0.000) 0.000 6.026 ( 0.000 0.000 0.000) 0.000 6.026 ( 0.000 0.000 0.000) 0.000 6.031 ( 0.000 0.000 0.000) 0.000 6.189 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/63) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.459 ( 20.821 0.000 0.000) 20.821 0.506 ( 23.029 0.000 0.000) 23.029 0.769 ( 34.739 0.000 0.000) 34.739 1.548 ( 2.512 0.000 0.000) 2.512 1.583 ( -8.197 0.000 0.000) 8.197 1.585 ( -11.481 0.000 0.000) 11.481 1.701 ( -0.178 0.000 0.000) 0.178 1.792 ( 1.909 0.000 0.000) 1.909 1.854 ( -3.338 0.000 0.000) 3.338 1.916 ( 0.541 0.000 0.000) 0.541 1.957 ( -0.526 0.000 0.000) 0.526 1.995 ( -1.256 0.000 0.000) 1.256 2.053 ( -1.680 0.000 0.000) 1.680 2.059 ( -5.729 0.000 0.000) 5.729 2.068 ( -4.789 0.000 0.000) 4.789 2.316 ( 3.855 0.000 0.000) 3.855 2.355 ( -3.823 0.000 0.000) 3.823 2.429 ( 8.721 0.000 0.000) 8.721 2.497 ( -1.353 0.000 0.000) 1.353 2.570 ( 2.043 0.000 0.000) 2.043 2.667 ( 0.977 0.000 0.000) 0.977 2.740 ( 0.361 0.000 0.000) 0.361 2.777 ( 1.043 0.000 0.000) 1.043 2.795 ( 0.536 0.000 0.000) 0.536 2.917 ( -1.234 0.000 0.000) 1.234 2.963 ( -9.693 0.000 0.000) 9.693 3.018 ( -1.114 0.000 0.000) 1.114 3.018 ( -0.195 0.000 0.000) 0.195 3.076 ( 0.923 0.000 0.000) 0.923 3.259 ( -5.949 0.000 0.000) 5.949 3.372 ( 9.177 0.000 0.000) 9.177 3.507 ( -2.008 0.000 0.000) 2.008 3.521 ( 0.956 0.000 0.000) 0.956 3.628 ( 3.066 0.000 0.000) 3.066 3.775 ( 0.717 0.000 0.000) 0.717 3.843 ( 0.255 0.000 0.000) 0.255 3.851 ( 0.081 0.000 0.000) 0.081 3.853 ( -0.724 0.000 0.000) 0.724 4.207 ( -3.045 0.000 0.000) 3.045 4.439 ( -7.156 0.000 0.000) 7.156 4.462 ( 5.410 0.000 0.000) 5.410 4.522 ( -3.855 0.000 0.000) 3.855 4.726 ( 0.062 0.000 0.000) 0.062 4.732 ( -0.066 0.000 0.000) 0.066 4.734 ( 1.996 0.000 0.000) 1.996 4.856 ( 4.414 0.000 0.000) 4.414 4.892 ( 2.750 0.000 0.000) 2.750 5.068 ( -1.509 0.000 0.000) 1.509 5.160 ( 2.048 0.000 0.000) 2.048 5.203 ( 0.697 0.000 0.000) 0.697 5.639 ( -1.645 0.000 0.000) 1.645 5.675 ( -1.510 0.000 0.000) 1.510 5.778 ( 0.053 0.000 0.000) 0.053 5.781 ( -0.040 0.000 0.000) 0.040 5.786 ( 1.877 0.000 0.000) 1.877 5.895 ( -1.072 0.000 0.000) 1.072 6.026 ( 0.009 0.000 0.000) 0.009 6.030 ( -0.068 0.000 0.000) 0.068 6.031 ( 0.564 0.000 0.000) 0.564 6.163 ( -2.257 0.000 0.000) 2.257 ======================= Grid point 2 (3/63) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.873 ( 18.041 0.000 0.000) 18.041 0.964 ( 19.766 0.000 0.000) 19.766 1.210 ( -10.447 0.000 0.000) 10.447 1.335 ( -14.828 0.000 0.000) 14.828 1.530 ( 23.367 0.000 0.000) 23.367 1.616 ( 3.502 0.000 0.000) 3.502 1.679 ( -2.117 0.000 0.000) 2.117 1.811 ( -0.576 0.000 0.000) 0.576 1.885 ( 5.910 0.000 0.000) 5.910 1.930 ( -5.131 0.000 0.000) 5.131 1.933 ( 0.842 0.000 0.000) 0.842 1.946 ( -0.480 0.000 0.000) 0.480 1.953 ( -6.289 0.000 0.000) 6.289 1.978 ( 0.191 0.000 0.000) 0.191 2.008 ( -2.190 0.000 0.000) 2.190 2.133 ( -16.542 0.000 0.000) 16.542 2.381 ( 3.074 0.000 0.000) 3.074 2.451 ( -3.109 0.000 0.000) 3.109 2.614 ( 6.893 0.000 0.000) 6.893 2.622 ( 2.548 0.000 0.000) 2.548 2.666 ( -1.285 0.000 0.000) 1.285 2.728 ( -5.637 0.000 0.000) 5.637 2.767 ( 2.851 0.000 0.000) 2.851 2.827 ( 2.322 0.000 0.000) 2.322 2.838 ( -1.849 0.000 0.000) 1.849 2.879 ( -2.287 0.000 0.000) 2.287 2.975 ( -1.368 0.000 0.000) 1.368 2.993 ( -1.826 0.000 0.000) 1.826 3.115 ( 2.325 0.000 0.000) 2.325 3.165 ( -2.694 0.000 0.000) 2.694 3.473 ( -0.698 0.000 0.000) 0.698 3.477 ( -0.283 0.000 0.000) 0.283 3.635 ( 8.912 0.000 0.000) 8.912 3.711 ( 4.944 0.000 0.000) 4.944 3.758 ( -2.854 0.000 0.000) 2.854 3.818 ( -3.371 0.000 0.000) 3.371 3.849 ( 0.242 0.000 0.000) 0.242 3.852 ( -0.033 0.000 0.000) 0.033 4.175 ( 0.256 0.000 0.000) 0.256 4.249 ( -7.281 0.000 0.000) 7.281 4.506 ( 0.193 0.000 0.000) 0.193 4.510 ( 0.151 0.000 0.000) 0.151 4.727 ( 0.107 0.000 0.000) 0.107 4.730 ( -0.110 0.000 0.000) 0.110 4.821 ( 4.843 0.000 0.000) 4.843 4.890 ( -1.085 0.000 0.000) 1.085 4.957 ( 3.186 0.000 0.000) 3.186 5.022 ( -2.748 0.000 0.000) 2.748 5.206 ( 1.691 0.000 0.000) 1.691 5.218 ( 0.405 0.000 0.000) 0.405 5.616 ( -0.158 0.000 0.000) 0.158 5.636 ( -1.780 0.000 0.000) 1.780 5.779 ( 0.064 0.000 0.000) 0.064 5.780 ( -0.056 0.000 0.000) 0.056 5.828 ( 1.913 0.000 0.000) 1.913 5.866 ( -1.640 0.000 0.000) 1.640 6.026 ( 0.053 0.000 0.000) 0.053 6.028 ( -0.089 0.000 0.000) 0.089 6.055 ( 1.750 0.000 0.000) 1.750 6.105 ( -2.826 0.000 0.000) 2.826 ======================= Grid point 5 (4/63) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.441 ( 0.000 21.983 0.000) 21.983 0.482 ( 0.000 23.641 0.000) 23.641 0.805 ( 0.000 38.819 0.000) 38.819 1.601 ( 0.000 7.061 0.000) 7.061 1.669 ( 0.000 -0.132 0.000) 0.132 1.759 ( 0.000 7.741 0.000) 7.741 1.808 ( 0.000 9.337 0.000) 9.337 1.848 ( 0.000 1.259 0.000) 1.259 1.908 ( 0.000 0.815 0.000) 0.815 1.997 ( 0.000 3.120 0.000) 3.120 1.999 ( 0.000 7.847 0.000) 7.847 2.092 ( 0.000 5.393 0.000) 5.393 2.096 ( 0.000 1.065 0.000) 1.065 2.154 ( 0.000 4.454 0.000) 4.454 2.194 ( 0.000 6.829 0.000) 6.829 2.229 ( 0.000 3.076 0.000) 3.076 2.333 ( 0.000 1.301 0.000) 1.301 2.367 ( 0.000 -0.592 0.000) 0.592 2.530 ( 0.000 2.304 0.000) 2.304 2.584 ( 0.000 3.255 0.000) 3.255 2.675 ( 0.000 2.062 0.000) 2.062 2.733 ( 0.000 -0.360 0.000) 0.360 2.751 ( 0.000 -1.719 0.000) 1.719 2.790 ( 0.000 -0.394 0.000) 0.394 2.917 ( 0.000 0.413 0.000) 0.413 2.982 ( 0.000 0.602 0.000) 0.602 3.030 ( 0.000 1.611 0.000) 1.611 3.087 ( 0.000 2.449 0.000) 2.449 3.164 ( 0.000 3.970 0.000) 3.970 3.175 ( 0.000 -1.543 0.000) 1.543 3.219 ( 0.000 0.512 0.000) 0.512 3.356 ( 0.000 -1.173 0.000) 1.173 3.516 ( 0.000 -2.363 0.000) 2.363 3.587 ( 0.000 2.444 0.000) 2.444 3.750 ( 0.000 -1.001 0.000) 1.001 3.812 ( 0.000 -2.230 0.000) 2.230 3.930 ( 0.000 8.223 0.000) 8.223 4.219 ( 0.000 1.169 0.000) 1.169 4.299 ( 0.000 -0.560 0.000) 0.560 4.327 ( 0.000 0.822 0.000) 0.822 4.478 ( 0.000 1.479 0.000) 1.479 4.624 ( 0.000 -2.140 0.000) 2.140 4.682 ( 0.000 -2.329 0.000) 2.329 4.704 ( 0.000 -0.939 0.000) 0.939 4.754 ( 0.000 1.736 0.000) 1.736 4.767 ( 0.000 2.170 0.000) 2.170 4.859 ( 0.000 0.292 0.000) 0.292 5.014 ( 0.000 1.421 0.000) 1.421 5.093 ( 0.000 0.859 0.000) 0.859 5.180 ( 0.000 -1.182 0.000) 1.182 5.653 ( 0.000 -0.936 0.000) 0.936 5.696 ( 0.000 0.525 0.000) 0.525 5.701 ( 0.000 -0.577 0.000) 0.577 5.795 ( 0.000 1.606 0.000) 1.606 5.891 ( 0.000 -1.541 0.000) 1.541 5.942 ( 0.000 -1.029 0.000) 1.029 6.039 ( 0.000 1.235 0.000) 1.235 6.054 ( 0.000 2.502 0.000) 2.502 6.061 ( 0.000 2.725 0.000) 2.725 6.170 ( 0.000 -1.789 0.000) 1.789 ======================= Grid point 6 (5/63) ======================= q-point: ( 0.20 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( 12.807 10.948 0.000) 16.849 0.629 ( 14.538 14.692 0.000) 20.670 1.196 ( 25.284 29.735 0.000) 39.031 1.596 ( -9.166 1.650 0.000) 9.314 1.612 ( -3.426 3.935 0.000) 5.218 1.647 ( -5.000 6.937 0.000) 8.551 1.770 ( -1.138 0.484 0.000) 1.236 1.818 ( 0.872 9.066 0.000) 9.108 1.877 ( -1.969 2.486 0.000) 3.171 2.005 ( -0.100 6.609 0.000) 6.609 2.010 ( 0.214 4.691 0.000) 4.696 2.043 ( -3.886 0.820 0.000) 3.971 2.073 ( -1.067 6.212 0.000) 6.303 2.098 ( -4.672 5.803 0.000) 7.450 2.172 ( -1.619 8.392 0.000) 8.547 2.323 ( 3.909 1.602 0.000) 4.224 2.374 ( -1.228 1.398 0.000) 1.861 2.406 ( 8.016 -0.773 0.000) 8.053 2.522 ( -1.267 2.979 0.000) 3.237 2.609 ( 2.060 3.234 0.000) 3.835 2.684 ( 0.339 1.124 0.000) 1.174 2.718 ( -0.417 -0.412 0.000) 0.586 2.762 ( 0.700 -1.192 0.000) 1.383 2.775 ( -0.479 -1.407 0.000) 1.486 2.963 ( -0.269 -1.861 0.000) 1.881 2.982 ( 1.952 2.517 0.000) 3.185 2.997 ( -8.131 3.108 0.000) 8.705 3.035 ( -0.905 1.767 0.000) 1.985 3.078 ( -0.233 1.221 0.000) 1.244 3.242 ( -5.572 -1.626 0.000) 5.805 3.319 ( 5.883 -4.684 0.000) 7.520 3.373 ( 8.132 0.489 0.000) 8.147 3.505 ( 0.448 -1.597 0.000) 1.659 3.629 ( 2.629 0.601 0.000) 2.697 3.752 ( 0.326 -1.213 0.000) 1.256 3.807 ( -0.665 -2.367 0.000) 2.459 3.939 ( 0.844 8.559 0.000) 8.600 4.143 ( -5.737 9.852 0.000) 11.401 4.209 ( -3.018 0.256 0.000) 3.029 4.422 ( -5.583 -1.183 0.000) 5.707 4.454 ( 4.857 -0.731 0.000) 4.912 4.490 ( -4.820 -0.956 0.000) 4.914 4.695 ( 1.740 -1.698 0.000) 2.431 4.731 ( 0.308 -0.134 0.000) 0.336 4.768 ( 0.549 2.036 0.000) 2.109 4.849 ( 4.331 -0.667 0.000) 4.382 4.890 ( 2.546 -0.112 0.000) 2.548 5.057 ( 1.303 -1.020 0.000) 1.655 5.090 ( 1.261 -0.459 0.000) 1.342 5.184 ( 0.254 -1.542 0.000) 1.563 5.627 ( -1.369 -0.734 0.000) 1.554 5.679 ( -1.579 0.444 0.000) 1.641 5.742 ( 2.547 -1.079 0.000) 2.766 5.798 ( 0.289 1.797 0.000) 1.820 5.876 ( -1.241 -1.592 0.000) 2.019 5.890 ( -3.134 2.819 0.000) 4.215 6.022 ( -0.334 -0.026 0.000) 0.335 6.057 ( 0.157 2.520 0.000) 2.525 6.084 ( 0.788 3.318 0.000) 3.410 6.148 ( -1.820 -1.307 0.000) 2.241 ======================= Grid point 7 (6/63) ======================= q-point: ( 0.40 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( 19.376 -1.321 0.000) 19.421 0.958 ( 14.763 8.012 0.000) 16.797 1.316 ( -13.147 7.159 0.000) 14.970 1.341 ( -15.699 0.758 0.000) 15.718 1.687 ( 3.070 5.381 0.000) 6.195 1.729 ( 14.740 13.000 0.000) 19.654 1.757 ( 2.939 8.892 0.000) 9.365 1.863 ( 0.934 4.820 0.000) 4.910 1.882 ( 6.251 3.307 0.000) 7.071 1.947 ( -4.071 1.502 0.000) 4.340 1.954 ( -3.610 4.076 0.000) 5.445 2.009 ( -1.049 6.145 0.000) 6.234 2.037 ( 0.151 7.312 0.000) 7.314 2.086 ( 1.888 10.385 0.000) 10.555 2.131 ( -2.148 10.093 0.000) 10.319 2.236 ( -12.930 9.462 0.000) 16.022 2.385 ( 3.011 0.561 0.000) 3.063 2.463 ( -4.027 1.622 0.000) 4.341 2.582 ( 6.470 -1.981 0.000) 6.766 2.662 ( -2.390 -0.548 0.000) 2.452 2.663 ( 3.317 1.991 0.000) 3.869 2.723 ( 0.859 -0.501 0.000) 0.994 2.740 ( -1.567 -4.249 0.000) 4.529 2.763 ( -3.638 3.150 0.000) 4.812 2.886 ( 0.770 1.154 0.000) 1.388 2.931 ( -2.152 0.282 0.000) 2.170 3.005 ( -0.053 4.128 0.000) 4.128 3.011 ( -1.053 3.834 0.000) 3.976 3.096 ( 1.865 -1.788 0.000) 2.583 3.145 ( -2.927 -1.938 0.000) 3.510 3.402 ( 2.477 -3.791 0.000) 4.528 3.447 ( -1.459 -2.140 0.000) 2.590 3.619 ( 8.805 -1.390 0.000) 8.914 3.699 ( 3.917 -0.801 0.000) 3.998 3.740 ( -2.431 -1.401 0.000) 2.806 3.779 ( -2.426 -2.556 0.000) 3.524 3.965 ( 1.633 9.393 0.000) 9.534 4.026 ( -4.561 10.984 0.000) 11.893 4.181 ( 0.698 0.746 0.000) 1.022 4.258 ( -6.715 0.962 0.000) 6.784 4.472 ( 0.831 -2.435 0.000) 2.573 4.491 ( -0.433 -1.628 0.000) 1.685 4.730 ( 0.643 0.255 0.000) 0.692 4.734 ( 0.047 0.431 0.000) 0.433 4.821 ( 4.031 -0.042 0.000) 4.031 4.881 ( -1.004 -0.856 0.000) 1.320 4.955 ( 3.364 -0.164 0.000) 3.368 5.024 ( -2.855 0.301 0.000) 2.871 5.153 ( 2.663 -3.271 0.000) 4.218 5.185 ( -0.431 -2.533 0.000) 2.569 5.613 ( 0.219 -0.212 0.000) 0.305 5.638 ( -1.929 0.228 0.000) 1.943 5.790 ( 1.783 -0.749 0.000) 1.934 5.805 ( 0.239 1.887 0.000) 1.902 5.844 ( -1.147 2.651 0.000) 2.888 5.847 ( -1.235 -1.003 0.000) 1.591 6.028 ( 0.888 -0.580 0.000) 1.061 6.052 ( -0.880 1.025 0.000) 1.351 6.094 ( 0.375 3.459 0.000) 3.480 6.109 ( -1.328 1.124 0.000) 1.740 ======================= Grid point 10 (7/63) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( 0.000 21.486 0.000) 21.486 0.939 ( 0.000 21.686 0.000) 21.686 1.473 ( 0.000 22.076 0.000) 22.076 1.743 ( 0.000 5.897 0.000) 5.897 1.746 ( 0.000 10.114 0.000) 10.114 1.919 ( 0.000 9.062 0.000) 9.062 1.920 ( 0.000 5.246 0.000) 5.246 1.947 ( 0.000 4.925 0.000) 4.925 1.983 ( 0.000 6.213 0.000) 6.213 2.081 ( 0.000 4.940 0.000) 4.940 2.113 ( 0.000 0.896 0.000) 0.896 2.151 ( 0.000 1.552 0.000) 1.552 2.186 ( 0.000 10.855 0.000) 10.855 2.291 ( 0.000 6.069 0.000) 6.069 2.346 ( 0.000 -1.183 0.000) 1.183 2.367 ( 0.000 9.122 0.000) 9.122 2.373 ( 0.000 9.753 0.000) 9.753 2.413 ( 0.000 8.857 0.000) 8.857 2.594 ( 0.000 2.985 0.000) 2.985 2.648 ( 0.000 2.489 0.000) 2.489 2.707 ( 0.000 -2.654 0.000) 2.654 2.715 ( 0.000 1.556 0.000) 1.556 2.725 ( 0.000 -0.337 0.000) 0.337 2.793 ( 0.000 1.674 0.000) 1.674 2.937 ( 0.000 1.795 0.000) 1.795 2.960 ( 0.000 -2.298 0.000) 2.298 3.072 ( 0.000 2.466 0.000) 2.466 3.143 ( 0.000 -1.693 0.000) 1.693 3.172 ( 0.000 4.938 0.000) 4.938 3.242 ( 0.000 1.937 0.000) 1.937 3.303 ( 0.000 9.950 0.000) 9.950 3.329 ( 0.000 -1.222 0.000) 1.222 3.466 ( 0.000 -2.129 0.000) 2.129 3.661 ( 0.000 4.939 0.000) 4.939 3.729 ( 0.000 -0.804 0.000) 0.804 3.757 ( 0.000 -2.774 0.000) 2.774 4.123 ( 0.000 9.464 0.000) 9.464 4.256 ( 0.000 2.541 0.000) 2.541 4.295 ( 0.000 1.031 0.000) 1.031 4.352 ( 0.000 1.587 0.000) 1.587 4.515 ( 0.000 2.084 0.000) 2.084 4.581 ( 0.000 -1.991 0.000) 1.991 4.629 ( 0.000 -2.925 0.000) 2.925 4.673 ( 0.000 -2.200 0.000) 2.200 4.795 ( 0.000 2.396 0.000) 2.396 4.815 ( 0.000 2.673 0.000) 2.673 4.875 ( 0.000 1.397 0.000) 1.397 5.059 ( 0.000 3.134 0.000) 3.134 5.121 ( 0.000 1.879 0.000) 1.879 5.164 ( 0.000 -0.100 0.000) 0.100 5.632 ( 0.000 -1.029 0.000) 1.029 5.695 ( 0.000 0.110 0.000) 0.110 5.716 ( 0.000 1.419 0.000) 1.419 5.825 ( 0.000 0.226 0.000) 0.226 5.858 ( 0.000 -0.769 0.000) 0.769 5.912 ( 0.000 -1.904 0.000) 1.904 6.069 ( 0.000 1.551 0.000) 1.551 6.109 ( 0.000 2.539 0.000) 2.539 6.124 ( 0.000 3.115 0.000) 3.115 6.124 ( 0.000 -2.594 0.000) 2.594 ======================= Grid point 11 (8/63) ======================= q-point: ( 0.20 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( -1.907 18.919 0.000) 19.015 0.972 ( 8.134 18.472 0.000) 20.184 1.641 ( 1.483 5.963 0.000) 6.145 1.673 ( -9.814 2.486 0.000) 10.124 1.785 ( 4.638 10.820 0.000) 11.773 1.800 ( -5.011 6.138 0.000) 7.924 1.831 ( 1.744 15.750 0.000) 15.846 1.945 ( 1.255 4.172 0.000) 4.357 2.000 ( 0.322 10.860 0.000) 10.865 2.053 ( -2.515 1.886 0.000) 3.144 2.139 ( 0.517 6.294 0.000) 6.315 2.169 ( 2.575 8.789 0.000) 9.158 2.213 ( 0.407 8.529 0.000) 8.538 2.299 ( -0.810 11.120 0.000) 11.150 2.364 ( -0.166 9.311 0.000) 9.313 2.388 ( 2.192 0.016 0.000) 2.192 2.410 ( 1.188 4.137 0.000) 4.304 2.422 ( 4.653 6.193 0.000) 7.746 2.606 ( 0.846 3.734 0.000) 3.828 2.670 ( 1.199 2.246 0.000) 2.546 2.683 ( -1.013 -1.348 0.000) 1.686 2.731 ( 1.058 1.545 0.000) 1.873 2.761 ( 1.089 1.171 0.000) 1.600 2.766 ( -0.826 1.632 0.000) 1.829 2.941 ( -0.490 -0.257 0.000) 0.553 2.982 ( 2.222 -1.840 0.000) 2.885 3.057 ( -2.577 1.972 0.000) 3.245 3.098 ( -2.841 4.227 0.000) 5.093 3.158 ( -1.211 5.194 0.000) 5.334 3.208 ( -6.305 -0.729 0.000) 6.347 3.285 ( 3.359 0.324 0.000) 3.375 3.414 ( 4.802 4.048 0.000) 6.281 3.465 ( 1.073 -1.847 0.000) 2.136 3.668 ( 0.784 3.489 0.000) 3.576 3.727 ( -0.200 -1.082 0.000) 1.100 3.753 ( -0.514 -2.480 0.000) 2.533 4.137 ( 1.193 9.888 0.000) 9.960 4.222 ( -3.016 1.472 0.000) 3.356 4.265 ( 0.195 3.803 0.000) 3.808 4.413 ( -8.101 0.202 0.000) 8.104 4.437 ( 3.317 -0.852 0.000) 3.424 4.498 ( -3.890 1.542 0.000) 4.185 4.661 ( 3.210 -1.551 0.000) 3.565 4.722 ( 1.715 -0.942 0.000) 1.957 4.813 ( -0.088 2.517 0.000) 2.518 4.837 ( 2.509 -0.165 0.000) 2.514 4.894 ( 1.873 0.658 0.000) 1.985 5.072 ( 0.824 2.344 0.000) 2.484 5.106 ( -1.173 1.403 0.000) 1.829 5.162 ( -0.251 -0.233 0.000) 0.343 5.615 ( -0.842 -0.407 0.000) 0.935 5.695 ( -1.848 1.116 0.000) 2.158 5.727 ( 2.184 -0.342 0.000) 2.210 5.824 ( -0.318 -0.642 0.000) 0.716 5.855 ( 0.090 0.790 0.000) 0.795 5.907 ( -0.448 -0.770 0.000) 0.891 6.037 ( -1.852 1.393 0.000) 2.317 6.087 ( -1.815 -0.822 0.000) 1.993 6.135 ( 0.845 1.072 0.000) 1.365 6.146 ( 1.152 2.759 0.000) 2.990 ======================= Grid point 12 (9/63) ======================= q-point: ( 0.40 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 12.675 8.141 0.000) 15.065 1.166 ( 6.114 11.797 0.000) 13.287 1.382 ( -11.664 3.991 0.000) 12.328 1.481 ( -10.788 9.341 0.000) 14.270 1.762 ( -0.004 2.196 0.000) 2.196 1.775 ( -0.691 1.073 0.000) 1.276 1.945 ( 0.082 3.538 0.000) 3.539 1.958 ( -0.834 3.937 0.000) 4.024 2.052 ( 3.128 7.651 0.000) 8.265 2.108 ( 4.239 10.273 0.000) 11.113 2.150 ( -3.651 12.525 0.000) 13.046 2.176 ( -1.511 9.790 0.000) 9.906 2.268 ( 12.547 19.674 0.000) 23.335 2.335 ( 2.885 12.481 0.000) 12.810 2.362 ( -0.234 11.400 0.000) 11.402 2.398 ( -1.335 3.610 0.000) 3.849 2.416 ( 1.963 3.216 0.000) 3.767 2.553 ( 5.541 -0.209 0.000) 5.544 2.584 ( -6.049 11.209 0.000) 12.737 2.644 ( -3.535 -1.176 0.000) 3.726 2.681 ( 0.044 1.106 0.000) 1.107 2.690 ( -1.965 0.353 0.000) 1.996 2.776 ( 2.901 3.916 0.000) 4.873 2.820 ( 1.099 1.887 0.000) 2.184 2.918 ( -1.493 -0.342 0.000) 1.531 2.927 ( -5.384 4.127 0.000) 6.784 3.034 ( 2.399 -3.357 0.000) 4.126 3.073 ( -0.924 -1.594 0.000) 1.842 3.120 ( -1.525 2.751 0.000) 3.145 3.128 ( -1.388 5.526 0.000) 5.697 3.355 ( 2.994 -0.956 0.000) 3.143 3.412 ( -2.211 -1.190 0.000) 2.510 3.594 ( 7.391 -0.519 0.000) 7.409 3.696 ( 1.712 0.961 0.000) 1.963 3.706 ( -2.602 -1.869 0.000) 3.204 3.732 ( -1.428 -1.357 0.000) 1.971 4.151 ( 0.249 7.675 0.000) 7.679 4.205 ( -4.957 6.403 0.000) 8.098 4.216 ( 2.681 3.463 0.000) 4.380 4.290 ( -3.597 2.272 0.000) 4.254 4.444 ( -0.417 0.085 0.000) 0.426 4.458 ( -0.678 -1.475 0.000) 1.624 4.736 ( 2.262 0.306 0.000) 2.282 4.746 ( 0.610 0.641 0.000) 0.885 4.823 ( 1.436 0.345 0.000) 1.477 4.857 ( -0.784 -1.409 0.000) 1.613 4.955 ( 3.744 0.269 0.000) 3.754 5.038 ( -3.505 0.998 0.000) 3.644 5.120 ( 1.754 0.158 0.000) 1.761 5.150 ( -0.969 -0.411 0.000) 1.052 5.613 ( 0.826 0.333 0.000) 0.891 5.648 ( -2.223 0.757 0.000) 2.348 5.772 ( 1.903 -0.670 0.000) 2.017 5.806 ( -1.303 -0.992 0.000) 1.638 5.869 ( 1.108 2.137 0.000) 2.407 5.893 ( -0.930 1.478 0.000) 1.746 6.016 ( 0.148 -0.304 0.000) 0.338 6.043 ( -2.035 -1.288 0.000) 2.408 6.153 ( 0.670 2.322 0.000) 2.417 6.160 ( 0.111 2.693 0.000) 2.696 ======================= Grid point 15 (10/63) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.297 ( 0.000 20.073 0.000) 20.073 1.342 ( 0.000 18.232 0.000) 18.232 1.705 ( 0.000 8.339 0.000) 8.339 1.827 ( 0.000 2.940 0.000) 2.940 1.887 ( 0.000 3.823 0.000) 3.823 1.975 ( 0.000 2.032 0.000) 2.032 2.063 ( 0.000 4.244 0.000) 4.244 2.067 ( 0.000 3.004 0.000) 3.004 2.139 ( 0.000 2.126 0.000) 2.126 2.140 ( 0.000 2.256 0.000) 2.256 2.145 ( 0.000 -0.021 0.000) 0.021 2.348 ( 0.000 2.013 0.000) 2.013 2.370 ( 0.000 3.443 0.000) 3.443 2.403 ( 0.000 9.326 0.000) 9.326 2.403 ( 0.000 24.596 0.000) 24.596 2.519 ( 0.000 5.469 0.000) 5.469 2.565 ( 0.000 9.238 0.000) 9.238 2.606 ( 0.000 4.429 0.000) 4.429 2.617 ( 0.000 -0.396 0.000) 0.396 2.652 ( 0.000 -2.486 0.000) 2.486 2.696 ( 0.000 5.197 0.000) 5.197 2.724 ( 0.000 0.811 0.000) 0.811 2.729 ( 0.000 -0.203 0.000) 0.203 2.868 ( 0.000 4.532 0.000) 4.532 2.912 ( 0.000 -1.439 0.000) 1.439 2.984 ( 0.000 2.319 0.000) 2.319 3.100 ( 0.000 -2.654 0.000) 2.654 3.128 ( 0.000 3.141 0.000) 3.141 3.249 ( 0.000 2.324 0.000) 2.324 3.304 ( 0.000 4.281 0.000) 4.281 3.322 ( 0.000 0.864 0.000) 0.864 3.437 ( 0.000 -0.260 0.000) 0.260 3.556 ( 0.000 13.993 0.000) 13.993 3.727 ( 0.000 0.691 0.000) 0.691 3.735 ( 0.000 1.661 0.000) 1.661 3.782 ( 0.000 7.028 0.000) 7.028 4.219 ( 0.000 0.739 0.000) 0.739 4.313 ( 0.000 2.711 0.000) 2.711 4.388 ( 0.000 1.847 0.000) 1.847 4.410 ( 0.000 9.394 0.000) 9.394 4.553 ( 0.000 -0.517 0.000) 0.517 4.559 ( 0.000 2.066 0.000) 2.066 4.570 ( 0.000 -2.660 0.000) 2.660 4.618 ( 0.000 -2.999 0.000) 2.999 4.850 ( 0.000 3.032 0.000) 3.032 4.875 ( 0.000 3.344 0.000) 3.344 4.916 ( 0.000 2.646 0.000) 2.646 5.142 ( 0.000 5.169 0.000) 5.169 5.160 ( 0.000 1.679 0.000) 1.679 5.185 ( 0.000 2.298 0.000) 2.298 5.620 ( 0.000 -0.025 0.000) 0.025 5.706 ( 0.000 0.860 0.000) 0.860 5.753 ( 0.000 2.234 0.000) 2.234 5.788 ( 0.000 -2.565 0.000) 2.565 5.867 ( 0.000 -2.596 0.000) 2.596 5.873 ( 0.000 0.886 0.000) 0.886 6.071 ( 0.000 -2.623 0.000) 2.623 6.094 ( 0.000 0.792 0.000) 0.792 6.144 ( 0.000 0.751 0.000) 0.751 6.173 ( 0.000 1.614 0.000) 1.614 ======================= Grid point 16 (11/63) ======================= q-point: ( 0.20 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( -6.458 17.376 0.000) 18.537 1.346 ( 4.349 18.401 0.000) 18.908 1.724 ( -10.478 2.731 0.000) 10.828 1.774 ( 0.423 7.535 0.000) 7.547 1.870 ( -6.859 1.764 0.000) 7.082 1.878 ( -1.301 4.457 0.000) 4.643 1.993 ( -1.795 3.582 0.000) 4.006 2.033 ( 1.834 4.111 0.000) 4.501 2.105 ( 1.278 2.584 0.000) 2.883 2.201 ( 2.078 1.642 0.000) 2.649 2.326 ( 5.627 5.449 0.000) 7.833 2.367 ( 2.602 7.473 0.000) 7.913 2.376 ( 2.388 -0.020 0.000) 2.389 2.403 ( 0.558 7.069 0.000) 7.091 2.481 ( 1.151 11.637 0.000) 11.694 2.502 ( -0.674 3.462 0.000) 3.527 2.561 ( 3.541 12.132 0.000) 12.638 2.610 ( 0.175 11.061 0.000) 11.063 2.645 ( 0.144 -1.174 0.000) 1.183 2.651 ( 1.872 0.891 0.000) 2.073 2.706 ( 1.229 2.119 0.000) 2.450 2.762 ( 2.729 -0.583 0.000) 2.791 2.776 ( 3.880 3.257 0.000) 5.066 2.860 ( -0.672 5.001 0.000) 5.045 2.906 ( -0.399 -1.653 0.000) 1.701 2.986 ( 0.002 1.719 0.000) 1.719 3.063 ( -2.655 -1.150 0.000) 2.894 3.149 ( 1.327 1.646 0.000) 2.114 3.238 ( -1.015 2.339 0.000) 2.550 3.264 ( -5.402 5.035 0.000) 7.385 3.324 ( 1.655 3.426 0.000) 3.805 3.431 ( -0.687 -0.497 0.000) 0.848 3.571 ( 1.645 10.760 0.000) 10.885 3.721 ( -0.649 0.882 0.000) 1.095 3.738 ( 0.203 1.726 0.000) 1.738 3.769 ( -1.004 6.418 0.000) 6.496 4.231 ( 0.994 1.439 0.000) 1.749 4.323 ( 0.863 2.061 0.000) 2.235 4.344 ( -2.455 8.042 0.000) 8.409 4.422 ( 0.700 -0.680 0.000) 0.976 4.427 ( -7.001 1.309 0.000) 7.123 4.541 ( -2.804 2.439 0.000) 3.717 4.644 ( 5.409 0.396 0.000) 5.424 4.688 ( 3.679 -2.297 0.000) 4.337 4.854 ( 0.083 1.936 0.000) 1.938 4.868 ( -0.926 2.955 0.000) 3.096 4.920 ( 0.880 1.943 0.000) 2.133 5.132 ( -2.374 1.697 0.000) 2.918 5.148 ( 0.349 4.474 0.000) 4.488 5.184 ( -0.165 2.488 0.000) 2.493 5.614 ( -0.118 0.435 0.000) 0.450 5.718 ( -2.432 0.863 0.000) 2.581 5.730 ( 1.817 0.600 0.000) 1.914 5.800 ( 0.333 -0.780 0.000) 0.848 5.874 ( 0.708 -2.241 0.000) 2.350 5.880 ( 0.698 0.890 0.000) 1.131 6.050 ( -1.635 -2.153 0.000) 2.704 6.064 ( -2.215 0.990 0.000) 2.426 6.159 ( 1.162 0.520 0.000) 1.273 6.188 ( 0.813 1.206 0.000) 1.455 ======================= Grid point 17 (12/63) ======================= q-point: ( 0.40 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.192 ( 5.012 12.685 0.000) 13.639 1.386 ( -8.807 9.324 0.000) 12.826 1.529 ( 2.836 10.970 0.000) 11.330 1.681 ( -7.659 9.984 0.000) 12.583 1.803 ( -0.796 2.276 0.000) 2.412 1.817 ( -2.057 3.405 0.000) 3.978 2.024 ( 1.707 4.579 0.000) 4.887 2.043 ( -0.318 4.634 0.000) 4.645 2.167 ( 3.238 3.352 0.000) 4.661 2.208 ( -0.670 2.378 0.000) 2.471 2.362 ( 0.012 7.634 0.000) 7.634 2.379 ( -1.543 8.368 0.000) 8.509 2.427 ( 1.199 0.412 0.000) 1.268 2.435 ( 0.520 1.758 0.000) 1.833 2.502 ( 2.510 1.611 0.000) 2.983 2.515 ( 1.198 2.380 0.000) 2.665 2.603 ( 0.442 6.084 0.000) 6.100 2.624 ( -1.356 -0.111 0.000) 1.360 2.704 ( 1.979 3.374 0.000) 3.911 2.713 ( 6.099 13.267 0.000) 14.602 2.725 ( 0.619 4.112 0.000) 4.158 2.800 ( -1.225 2.965 0.000) 3.208 2.864 ( 2.224 3.623 0.000) 4.251 2.890 ( 7.206 8.739 0.000) 11.327 2.901 ( -0.423 -0.168 0.000) 0.455 2.983 ( 0.435 -0.034 0.000) 0.436 3.000 ( -3.057 -1.337 0.000) 3.337 3.102 ( -9.200 10.833 0.000) 14.213 3.179 ( 1.459 2.017 0.000) 2.489 3.210 ( -1.446 2.351 0.000) 2.761 3.365 ( 2.012 1.909 0.000) 2.774 3.405 ( -1.693 0.608 0.000) 1.799 3.627 ( 3.365 4.360 0.000) 5.507 3.692 ( -2.263 1.028 0.000) 2.486 3.742 ( 0.229 2.844 0.000) 2.853 3.751 ( -0.615 4.683 0.000) 4.724 4.247 ( 0.686 3.703 0.000) 3.766 4.296 ( -4.347 3.405 0.000) 5.521 4.327 ( 0.982 5.392 0.000) 5.481 4.342 ( 0.241 2.504 0.000) 2.515 4.435 ( 0.695 -0.703 0.000) 0.989 4.472 ( -3.002 2.115 0.000) 3.673 4.749 ( 3.435 1.174 0.000) 3.630 4.753 ( 2.300 -0.185 0.000) 2.307 4.838 ( -1.408 1.230 0.000) 1.870 4.842 ( -1.179 0.604 0.000) 1.325 4.968 ( 3.573 1.025 0.000) 3.717 5.057 ( -4.296 0.847 0.000) 4.379 5.162 ( 0.767 3.906 0.000) 3.980 5.176 ( -0.542 3.035 0.000) 3.083 5.626 ( 1.249 0.876 0.000) 1.526 5.665 ( -2.331 0.836 0.000) 2.476 5.768 ( 1.621 0.362 0.000) 1.661 5.794 ( -0.781 0.033 0.000) 0.782 5.893 ( 0.868 -1.246 0.000) 1.518 5.897 ( 0.614 0.366 0.000) 0.715 6.016 ( -1.112 -1.135 0.000) 1.588 6.020 ( -1.479 0.518 0.000) 1.567 6.183 ( 0.969 0.530 0.000) 1.105 6.196 ( -0.118 0.790 0.000) 0.799 ======================= Grid point 20 (13/63) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.660 ( 0.000 13.221 0.000) 13.221 1.676 ( 0.000 17.457 0.000) 17.457 1.880 ( 0.000 2.650 0.000) 2.650 1.888 ( 0.000 9.417 0.000) 9.417 1.949 ( 0.000 2.907 0.000) 2.907 2.000 ( 0.000 0.479 0.000) 0.479 2.097 ( 0.000 -3.526 0.000) 3.526 2.102 ( 0.000 0.065 0.000) 0.065 2.124 ( 0.000 3.018 0.000) 3.018 2.176 ( 0.000 2.249 0.000) 2.249 2.224 ( 0.000 5.932 0.000) 5.932 2.393 ( 0.000 1.045 0.000) 1.045 2.433 ( 0.000 2.490 0.000) 2.490 2.536 ( 0.000 3.365 0.000) 3.365 2.587 ( 0.000 1.602 0.000) 1.602 2.599 ( 0.000 -1.282 0.000) 1.282 2.602 ( 0.000 -0.540 0.000) 0.540 2.614 ( 0.000 -1.350 0.000) 1.350 2.643 ( 0.000 3.110 0.000) 3.110 2.678 ( 0.000 0.412 0.000) 0.412 2.709 ( 0.000 -1.563 0.000) 1.563 2.772 ( 0.000 -1.093 0.000) 1.093 2.806 ( 0.000 2.368 0.000) 2.368 2.898 ( 0.000 -3.111 0.000) 3.111 3.020 ( 0.000 1.934 0.000) 1.934 3.070 ( 0.000 0.950 0.000) 0.950 3.107 ( 0.000 21.632 0.000) 21.632 3.190 ( 0.000 2.542 0.000) 2.542 3.265 ( 0.000 -0.496 0.000) 0.496 3.362 ( 0.000 2.801 0.000) 2.801 3.405 ( 0.000 5.559 0.000) 5.559 3.439 ( 0.000 0.382 0.000) 0.382 3.753 ( 0.000 1.853 0.000) 1.853 3.833 ( 0.000 12.623 0.000) 12.623 3.842 ( 0.000 8.207 0.000) 8.207 3.932 ( 0.000 7.457 0.000) 7.457 4.224 ( 0.000 0.342 0.000) 0.342 4.346 ( 0.000 0.365 0.000) 0.365 4.402 ( 0.000 -1.237 0.000) 1.237 4.537 ( 0.000 -3.768 0.000) 3.768 4.552 ( 0.000 1.773 0.000) 1.773 4.567 ( 0.000 1.785 0.000) 1.785 4.589 ( 0.000 7.588 0.000) 7.588 4.614 ( 0.000 1.926 0.000) 1.926 4.917 ( 0.000 3.658 0.000) 3.658 4.944 ( 0.000 3.346 0.000) 3.346 4.973 ( 0.000 2.698 0.000) 2.698 5.178 ( 0.000 -0.049 0.000) 0.049 5.257 ( 0.000 4.871 0.000) 4.871 5.264 ( 0.000 6.876 0.000) 6.876 5.631 ( 0.000 0.917 0.000) 0.917 5.726 ( 0.000 1.079 0.000) 1.079 5.734 ( 0.000 -3.037 0.000) 3.037 5.803 ( 0.000 2.663 0.000) 2.663 5.810 ( 0.000 -2.945 0.000) 2.945 5.883 ( 0.000 0.401 0.000) 0.401 6.020 ( 0.000 -2.437 0.000) 2.437 6.099 ( 0.000 -0.265 0.000) 0.265 6.134 ( 0.000 -1.736 0.000) 1.736 6.183 ( 0.000 -0.664 0.000) 0.664 ======================= Grid point 21 (14/63) ======================= q-point: ( 0.20 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( -7.001 14.235 0.000) 15.863 1.697 ( 1.615 16.252 0.000) 16.332 1.786 ( -8.845 3.505 0.000) 9.514 1.896 ( -3.530 3.322 0.000) 4.848 1.901 ( -4.462 1.711 0.000) 4.779 1.997 ( 4.820 8.122 0.000) 9.445 2.081 ( -2.810 5.219 0.000) 5.928 2.100 ( 1.854 2.135 0.000) 2.827 2.133 ( 2.854 0.163 0.000) 2.859 2.227 ( 3.180 1.300 0.000) 3.435 2.341 ( 5.090 -0.450 0.000) 5.110 2.419 ( -0.971 1.028 0.000) 1.414 2.425 ( 2.759 1.559 0.000) 3.169 2.507 ( -1.944 2.771 0.000) 3.384 2.528 ( -2.320 0.426 0.000) 2.359 2.574 ( -1.835 -0.321 0.000) 1.863 2.612 ( 0.108 -1.259 0.000) 1.264 2.652 ( 0.839 1.752 0.000) 1.943 2.677 ( 3.842 0.674 0.000) 3.901 2.720 ( 2.092 -0.590 0.000) 2.174 2.737 ( 2.451 -1.638 0.000) 2.948 2.779 ( 1.519 -2.127 0.000) 2.614 2.828 ( 1.330 2.696 0.000) 3.006 2.896 ( -0.182 -2.534 0.000) 2.540 3.018 ( -0.217 2.082 0.000) 2.094 3.054 ( -1.449 1.449 0.000) 2.049 3.144 ( 3.358 20.980 0.000) 21.247 3.190 ( 0.146 1.979 0.000) 1.984 3.255 ( -0.906 -0.330 0.000) 0.964 3.358 ( -0.621 4.082 0.000) 4.129 3.411 ( 0.484 4.924 0.000) 4.947 3.436 ( -0.142 0.810 0.000) 0.822 3.751 ( -0.201 2.307 0.000) 2.316 3.813 ( -1.754 12.022 0.000) 12.149 3.846 ( 0.338 8.145 0.000) 8.152 3.914 ( -1.474 7.571 0.000) 7.713 4.254 ( 2.548 0.867 0.000) 2.691 4.347 ( 0.194 0.452 0.000) 0.492 4.399 ( -0.558 -1.860 0.000) 1.942 4.459 ( -4.130 1.203 0.000) 4.301 4.478 ( -2.860 5.724 0.000) 6.399 4.578 ( -2.645 0.811 0.000) 2.766 4.650 ( 4.218 -0.799 0.000) 4.293 4.688 ( 5.243 3.298 0.000) 6.194 4.910 ( -0.673 3.510 0.000) 3.574 4.928 ( -1.862 2.917 0.000) 3.461 4.967 ( 0.126 2.443 0.000) 2.447 5.147 ( -2.800 -0.080 0.000) 2.801 5.261 ( 0.297 5.154 0.000) 5.162 5.265 ( 0.061 6.732 0.000) 6.732 5.631 ( 0.180 0.976 0.000) 0.992 5.712 ( -1.647 -1.573 0.000) 2.278 5.747 ( 1.670 1.029 0.000) 1.961 5.811 ( 0.378 1.739 0.000) 1.780 5.823 ( 1.167 -2.719 0.000) 2.959 5.887 ( 0.281 0.045 0.000) 0.284 6.009 ( -0.864 -1.962 0.000) 2.143 6.073 ( -2.029 -0.012 0.000) 2.029 6.146 ( 0.986 -1.879 0.000) 2.122 6.189 ( 0.301 -1.056 0.000) 1.098 ======================= Grid point 22 (15/63) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.456 ( 0.507 13.107 0.000) 13.117 1.560 ( -8.666 8.650 0.000) 12.244 1.773 ( 3.397 11.277 0.000) 11.777 1.831 ( -2.472 4.421 0.000) 5.065 1.864 ( 0.749 4.488 0.000) 4.550 1.939 ( -5.423 8.659 0.000) 10.217 2.127 ( 2.706 5.333 0.000) 5.980 2.137 ( 1.336 4.439 0.000) 4.636 2.197 ( 2.489 0.108 0.000) 2.491 2.242 ( -1.646 1.720 0.000) 2.381 2.408 ( 1.853 -1.604 0.000) 2.451 2.421 ( 0.724 -1.660 0.000) 1.811 2.470 ( 1.408 1.684 0.000) 2.195 2.481 ( -0.173 1.189 0.000) 1.202 2.501 ( -0.756 -1.603 0.000) 1.772 2.521 ( -2.752 -0.294 0.000) 2.768 2.627 ( 1.391 0.026 0.000) 1.391 2.657 ( -0.853 0.511 0.000) 0.994 2.742 ( 1.756 0.052 0.000) 1.757 2.747 ( 0.899 -1.345 0.000) 1.618 2.800 ( 2.857 -1.090 0.000) 3.058 2.829 ( 0.965 0.610 0.000) 1.142 2.849 ( 1.666 -0.945 0.000) 1.915 2.886 ( -0.934 -1.973 0.000) 2.183 3.008 ( -0.532 2.699 0.000) 2.751 3.017 ( -1.568 2.947 0.000) 3.338 3.201 ( 0.843 0.805 0.000) 1.165 3.218 ( 0.485 5.164 0.000) 5.187 3.250 ( 3.031 11.088 0.000) 11.495 3.325 ( -2.637 8.624 0.000) 9.018 3.424 ( 0.645 3.566 0.000) 3.624 3.433 ( -0.227 2.024 0.000) 2.037 3.748 ( 0.184 4.783 0.000) 4.787 3.770 ( -1.859 9.409 0.000) 9.591 3.857 ( 0.798 7.977 0.000) 8.017 3.881 ( -1.431 7.754 0.000) 7.885 4.315 ( 2.702 2.505 0.000) 3.685 4.352 ( -0.265 1.919 0.000) 1.937 4.379 ( -0.712 -0.380 0.000) 0.808 4.386 ( -2.131 1.873 0.000) 2.837 4.457 ( 0.829 3.567 0.000) 3.662 4.507 ( -3.437 1.388 0.000) 3.707 4.739 ( 3.755 -1.138 0.000) 3.923 4.774 ( 1.775 0.520 0.000) 1.850 4.880 ( -1.633 3.225 0.000) 3.615 4.888 ( -1.338 3.590 0.000) 3.831 4.994 ( 2.543 1.387 0.000) 2.897 5.069 ( -4.098 0.246 0.000) 4.105 5.266 ( 0.135 5.736 0.000) 5.738 5.267 ( 0.070 6.317 0.000) 6.317 5.644 ( 1.100 0.743 0.000) 1.328 5.675 ( -1.696 -0.089 0.000) 1.698 5.784 ( 1.573 1.088 0.000) 1.913 5.808 ( -0.659 1.269 0.000) 1.430 5.855 ( 1.722 -2.217 0.000) 2.807 5.885 ( -0.747 -1.220 0.000) 1.431 5.999 ( 0.386 -0.631 0.000) 0.740 6.027 ( -2.008 0.112 0.000) 2.011 6.170 ( 1.099 -1.923 0.000) 2.215 6.188 ( -0.504 -1.609 0.000) 1.686 ======================= Grid point 25 (16/63) ======================= q-point: ( 0.00 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.861 ( 0.000 6.789 0.000) 6.789 1.935 ( 0.000 2.641 0.000) 2.641 1.958 ( 0.000 5.994 0.000) 5.994 1.961 ( 0.000 0.325 0.000) 0.325 2.024 ( 0.000 5.415 0.000) 5.415 2.037 ( 0.000 -1.951 0.000) 1.951 2.089 ( 0.000 0.013 0.000) 0.013 2.112 ( 0.000 10.582 0.000) 10.582 2.194 ( 0.000 3.825 0.000) 3.825 2.227 ( 0.000 2.462 0.000) 2.462 2.363 ( 0.000 -3.947 0.000) 3.947 2.364 ( 0.000 7.870 0.000) 7.870 2.433 ( 0.000 -3.377 0.000) 3.377 2.543 ( 0.000 0.170 0.000) 0.170 2.589 ( 0.000 -1.130 0.000) 1.130 2.599 ( 0.000 0.004 0.000) 0.004 2.605 ( 0.000 0.323 0.000) 0.323 2.619 ( 0.000 1.741 0.000) 1.741 2.623 ( 0.000 -3.145 0.000) 3.145 2.680 ( 0.000 -1.134 0.000) 1.134 2.687 ( 0.000 -0.498 0.000) 0.498 2.736 ( 0.000 -1.092 0.000) 1.092 2.775 ( 0.000 -7.524 0.000) 7.524 2.784 ( 0.000 -2.970 0.000) 2.970 3.085 ( 0.000 4.227 0.000) 4.227 3.118 ( 0.000 2.987 0.000) 2.987 3.211 ( 0.000 -0.572 0.000) 0.572 3.236 ( 0.000 -2.397 0.000) 2.397 3.418 ( 0.000 2.377 0.000) 2.377 3.449 ( 0.000 0.518 0.000) 0.518 3.477 ( 0.000 11.883 0.000) 11.883 3.512 ( 0.000 4.577 0.000) 4.577 3.824 ( 0.000 6.425 0.000) 6.425 3.997 ( 0.000 5.259 0.000) 5.259 4.033 ( 0.000 6.990 0.000) 6.990 4.062 ( 0.000 4.980 0.000) 4.980 4.239 ( 0.000 1.211 0.000) 1.211 4.337 ( 0.000 -0.469 0.000) 0.469 4.348 ( 0.000 -3.506 0.000) 3.506 4.454 ( 0.000 -4.374 0.000) 4.374 4.608 ( 0.000 1.919 0.000) 1.919 4.627 ( 0.000 4.652 0.000) 4.652 4.641 ( 0.000 0.613 0.000) 0.613 4.697 ( 0.000 2.933 0.000) 2.933 4.999 ( 0.000 4.514 0.000) 4.514 5.001 ( 0.000 2.152 0.000) 2.152 5.015 ( 0.000 1.395 0.000) 1.395 5.155 ( 0.000 -2.243 0.000) 2.243 5.377 ( 0.000 6.912 0.000) 6.912 5.410 ( 0.000 7.336 0.000) 7.336 5.631 ( 0.000 -1.886 0.000) 1.886 5.653 ( 0.000 -5.317 0.000) 5.317 5.746 ( 0.000 0.831 0.000) 0.831 5.763 ( 0.000 -1.212 0.000) 1.212 5.857 ( 0.000 2.713 0.000) 2.713 5.905 ( 0.000 1.949 0.000) 1.949 5.975 ( 0.000 -1.908 0.000) 1.908 6.077 ( 0.000 -3.836 0.000) 3.836 6.092 ( 0.000 -0.083 0.000) 0.083 6.151 ( 0.000 -2.255 0.000) 2.255 ======================= Grid point 26 (17/63) ======================= q-point: ( 0.20 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.778 ( -5.339 9.596 0.000) 10.981 1.859 ( -6.448 3.893 0.000) 7.532 1.923 ( -2.449 2.412 0.000) 3.437 1.929 ( -2.455 0.436 0.000) 2.494 2.001 ( 0.942 10.226 0.000) 10.269 2.102 ( 3.349 -1.481 0.000) 3.662 2.124 ( 3.123 0.116 0.000) 3.125 2.158 ( 2.145 6.650 0.000) 6.987 2.186 ( -1.883 4.706 0.000) 5.069 2.269 ( 4.479 3.238 0.000) 5.527 2.340 ( -0.032 -1.462 0.000) 1.463 2.420 ( -2.141 -0.996 0.000) 2.361 2.434 ( 2.646 1.543 0.000) 3.064 2.507 ( -2.550 -3.172 0.000) 4.070 2.533 ( -2.618 -0.364 0.000) 2.643 2.542 ( -4.161 -1.552 0.000) 4.441 2.600 ( 0.971 0.208 0.000) 0.993 2.649 ( 0.646 -0.831 0.000) 1.053 2.681 ( 3.800 -0.187 0.000) 3.805 2.696 ( 0.769 -1.277 0.000) 1.490 2.707 ( 2.327 -1.185 0.000) 2.612 2.759 ( 2.433 -0.041 0.000) 2.434 2.791 ( 1.248 -6.372 0.000) 6.493 2.818 ( 1.566 -2.349 0.000) 2.823 3.082 ( -0.248 4.079 0.000) 4.087 3.107 ( -0.909 3.152 0.000) 3.280 3.206 ( -0.419 -0.692 0.000) 0.809 3.227 ( -0.777 -2.250 0.000) 2.380 3.425 ( 0.618 2.579 0.000) 2.652 3.455 ( 0.582 0.816 0.000) 1.002 3.475 ( -0.290 9.656 0.000) 9.661 3.504 ( -0.649 3.892 0.000) 3.946 3.841 ( 1.651 7.467 0.000) 7.648 4.000 ( 0.279 5.414 0.000) 5.421 4.014 ( -1.709 7.509 0.000) 7.701 4.048 ( -1.079 5.204 0.000) 5.314 4.267 ( 2.498 0.672 0.000) 2.587 4.348 ( 0.088 -2.962 0.000) 2.964 4.349 ( 1.004 0.113 0.000) 1.011 4.445 ( -1.160 -2.608 0.000) 2.854 4.594 ( -2.073 5.854 0.000) 6.210 4.595 ( -1.825 1.499 0.000) 2.362 4.647 ( 1.546 -0.289 0.000) 1.573 4.733 ( 2.094 0.419 0.000) 2.136 4.983 ( -1.603 2.430 0.000) 2.911 4.990 ( -0.839 4.241 0.000) 4.323 5.008 ( -0.268 1.438 0.000) 1.463 5.127 ( -2.445 -1.906 0.000) 3.100 5.385 ( 0.605 6.963 0.000) 6.989 5.408 ( -0.112 7.287 0.000) 7.288 5.630 ( -0.004 -1.952 0.000) 1.952 5.651 ( -0.196 -4.703 0.000) 4.708 5.767 ( 1.693 0.795 0.000) 1.870 5.780 ( 1.560 -1.014 0.000) 1.861 5.854 ( -0.337 2.348 0.000) 2.372 5.899 ( -0.726 1.241 0.000) 1.438 5.975 ( 0.267 -1.036 0.000) 1.070 6.072 ( -1.639 0.274 0.000) 1.662 6.086 ( 0.845 -3.918 0.000) 4.008 6.149 ( -0.308 -2.700 0.000) 2.718 ======================= Grid point 27 (18/63) ======================= q-point: ( 0.40 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.699 ( -1.350 10.549 0.000) 10.635 1.732 ( -4.340 8.103 0.000) 9.192 1.884 ( -0.968 1.684 0.000) 1.942 1.887 ( -1.208 1.116 0.000) 1.644 2.040 ( 2.620 10.124 0.000) 10.457 2.107 ( -3.540 7.469 0.000) 8.265 2.187 ( 3.922 -0.457 0.000) 3.948 2.198 ( 3.844 0.913 0.000) 3.951 2.210 ( 0.985 2.744 0.000) 2.915 2.306 ( -4.438 4.242 0.000) 6.139 2.349 ( 0.978 -4.221 0.000) 4.333 2.367 ( 0.443 -3.118 0.000) 3.149 2.450 ( -2.446 -4.843 0.000) 5.426 2.451 ( -0.696 -0.613 0.000) 0.927 2.488 ( -0.370 -1.164 0.000) 1.221 2.495 ( -0.978 -0.622 0.000) 1.159 2.631 ( 1.588 0.843 0.000) 1.798 2.654 ( -0.424 0.116 0.000) 0.440 2.727 ( 1.753 -1.175 0.000) 2.111 2.741 ( 0.982 0.101 0.000) 0.987 2.765 ( 2.957 -2.626 0.000) 3.955 2.800 ( 0.551 -1.766 0.000) 1.850 2.816 ( 0.923 -3.689 0.000) 3.803 2.827 ( -0.424 -1.632 0.000) 1.686 3.078 ( -0.033 3.914 0.000) 3.915 3.086 ( -0.860 3.654 0.000) 3.754 3.200 ( 0.019 -1.152 0.000) 1.152 3.209 ( -0.752 -1.792 0.000) 1.943 3.441 ( 0.836 3.489 0.000) 3.588 3.461 ( -0.984 5.686 0.000) 5.771 3.472 ( 0.920 1.472 0.000) 1.736 3.490 ( -0.680 2.599 0.000) 2.687 3.893 ( 3.114 8.848 0.000) 9.380 3.962 ( -3.075 8.509 0.000) 9.047 4.009 ( 0.595 5.707 0.000) 5.738 4.026 ( -0.943 5.684 0.000) 5.762 4.334 ( 3.422 -0.325 0.000) 3.437 4.356 ( 0.740 -1.438 0.000) 1.617 4.366 ( 0.148 -0.109 0.000) 0.184 4.402 ( -2.689 -0.622 0.000) 2.760 4.552 ( -1.304 3.493 0.000) 3.728 4.556 ( -1.333 5.779 0.000) 5.930 4.703 ( 3.084 -2.602 0.000) 4.035 4.751 ( -0.851 -2.709 0.000) 2.840 4.956 ( -0.341 3.727 0.000) 3.743 4.968 ( -1.047 3.939 0.000) 4.075 5.016 ( 1.263 0.621 0.000) 1.408 5.064 ( -3.029 -0.813 0.000) 3.136 5.397 ( 0.500 7.080 0.000) 7.098 5.405 ( -0.226 7.191 0.000) 7.195 5.634 ( 0.394 -2.459 0.000) 2.490 5.644 ( -0.443 -3.479 0.000) 3.508 5.807 ( 1.840 0.997 0.000) 2.093 5.823 ( 2.294 -0.583 0.000) 2.367 5.839 ( -1.144 1.618 0.000) 1.981 5.870 ( -1.935 -0.009 0.000) 1.935 5.993 ( 1.440 0.363 0.000) 1.485 6.032 ( -2.011 0.658 0.000) 2.116 6.110 ( 1.266 -3.858 0.000) 4.060 6.135 ( -1.014 -3.407 0.000) 3.554 ======================= Grid point 30 (19/63) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.945 ( 0.000 -2.104 0.000) 2.104 1.945 ( 0.000 2.104 0.000) 2.104 1.972 ( 0.000 -0.767 0.000) 0.767 1.972 ( 0.000 0.767 0.000) 0.767 2.034 ( 0.000 -1.519 0.000) 1.519 2.034 ( 0.000 1.519 0.000) 1.519 2.239 ( 0.000 -8.471 0.000) 8.471 2.239 ( 0.000 8.471 0.000) 8.471 2.248 ( 0.000 -0.629 0.000) 0.629 2.248 ( 0.000 0.629 0.000) 0.629 2.311 ( 0.000 -8.280 0.000) 8.280 2.311 ( 0.000 8.280 0.000) 8.280 2.524 ( 0.000 -6.883 0.000) 6.883 2.524 ( 0.000 6.883 0.000) 6.883 2.564 ( 0.000 -2.063 0.000) 2.063 2.564 ( 0.000 2.063 0.000) 2.063 2.600 ( 0.000 -0.403 0.000) 0.403 2.600 ( 0.000 0.403 0.000) 0.403 2.656 ( 0.000 -2.004 0.000) 2.004 2.656 ( 0.000 2.004 0.000) 2.004 2.673 ( 0.000 -1.208 0.000) 1.208 2.673 ( 0.000 1.208 0.000) 1.208 2.738 ( 0.000 -1.170 0.000) 1.170 2.738 ( 0.000 1.170 0.000) 1.170 3.171 ( 0.000 -3.980 0.000) 3.980 3.171 ( 0.000 3.980 0.000) 3.980 3.176 ( 0.000 -2.603 0.000) 2.603 3.176 ( 0.000 2.603 0.000) 2.603 3.449 ( 0.000 -0.715 0.000) 0.715 3.449 ( 0.000 0.715 0.000) 0.715 3.569 ( 0.000 -0.529 0.000) 0.529 3.569 ( 0.000 0.529 0.000) 0.529 3.985 ( 0.000 -6.506 0.000) 6.506 3.985 ( 0.000 6.506 0.000) 6.506 4.110 ( 0.000 -0.626 0.000) 0.626 4.110 ( 0.000 0.626 0.000) 0.626 4.279 ( 0.000 -2.930 0.000) 2.930 4.279 ( 0.000 2.930 0.000) 2.930 4.369 ( 0.000 -3.660 0.000) 3.660 4.369 ( 0.000 3.660 0.000) 3.660 4.637 ( 0.000 -0.931 0.000) 0.931 4.637 ( 0.000 0.931 0.000) 0.931 4.703 ( 0.000 -2.177 0.000) 2.177 4.703 ( 0.000 2.177 0.000) 2.177 5.026 ( 0.000 -0.321 0.000) 0.321 5.026 ( 0.000 0.321 0.000) 0.321 5.089 ( 0.000 -4.151 0.000) 4.151 5.089 ( 0.000 4.151 0.000) 4.151 5.523 ( 0.000 -7.266 0.000) 7.266 5.523 ( 0.000 7.266 0.000) 7.266 5.547 ( 0.000 -5.983 0.000) 5.983 5.547 ( 0.000 5.983 0.000) 5.983 5.756 ( 0.000 -0.127 0.000) 0.127 5.756 ( 0.000 0.127 0.000) 0.127 5.908 ( 0.000 -2.146 0.000) 2.146 5.908 ( 0.000 2.146 0.000) 2.146 5.993 ( 0.000 -3.905 0.000) 3.905 5.993 ( 0.000 3.905 0.000) 3.905 6.107 ( 0.000 -1.702 0.000) 1.702 6.107 ( 0.000 1.702 0.000) 1.702 ======================= Grid point 32 (20/63) ======================= q-point: ( 0.20 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.906 ( -2.878 -3.291 0.000) 4.372 1.906 ( -2.878 3.291 0.000) 4.372 1.926 ( -3.445 -2.112 0.000) 4.041 1.926 ( -3.445 2.112 0.000) 4.041 2.072 ( 3.455 -0.948 0.000) 3.583 2.072 ( 3.455 0.948 0.000) 3.583 2.236 ( -0.646 -0.913 0.000) 1.118 2.236 ( -0.646 0.913 0.000) 1.118 2.242 ( 0.103 -7.620 0.000) 7.620 2.242 ( 0.103 7.620 0.000) 7.620 2.353 ( 2.539 -5.081 0.000) 5.680 2.353 ( 2.539 5.081 0.000) 5.680 2.492 ( -5.249 -2.592 0.000) 5.854 2.492 ( -5.249 2.592 0.000) 5.854 2.500 ( -1.581 -3.176 0.000) 3.548 2.500 ( -1.581 3.176 0.000) 3.548 2.635 ( 2.448 -3.537 0.000) 4.302 2.635 ( 2.448 3.537 0.000) 4.302 2.661 ( 0.730 -1.752 0.000) 1.898 2.661 ( 0.730 1.752 0.000) 1.898 2.708 ( 2.809 -1.495 0.000) 3.182 2.708 ( 2.809 1.495 0.000) 3.182 2.775 ( 2.060 -1.562 0.000) 2.586 2.775 ( 2.060 1.562 0.000) 2.586 3.164 ( -0.511 -3.832 0.000) 3.866 3.164 ( -0.511 3.832 0.000) 3.866 3.168 ( -0.625 -2.717 0.000) 2.788 3.168 ( -0.625 2.717 0.000) 2.788 3.458 ( 0.805 -0.699 0.000) 1.066 3.458 ( 0.805 0.699 0.000) 1.066 3.550 ( -1.553 -0.329 0.000) 1.588 3.550 ( -1.553 0.329 0.000) 1.588 4.000 ( 1.321 -5.639 0.000) 5.792 4.000 ( 1.321 5.639 0.000) 5.792 4.099 ( -0.940 -0.684 0.000) 1.163 4.099 ( -0.940 0.684 0.000) 1.163 4.293 ( 1.242 -2.141 0.000) 2.475 4.293 ( 1.242 2.141 0.000) 2.475 4.380 ( 0.683 -3.097 0.000) 3.171 4.380 ( 0.683 3.097 0.000) 3.171 4.628 ( -0.516 -1.504 0.000) 1.590 4.628 ( -0.516 1.504 0.000) 1.590 4.696 ( -0.692 -3.852 0.000) 3.913 4.696 ( -0.692 3.852 0.000) 3.913 5.016 ( -0.700 -0.692 0.000) 0.985 5.016 ( -0.700 0.692 0.000) 0.985 5.071 ( -1.582 -3.610 0.000) 3.941 5.071 ( -1.582 3.610 0.000) 3.941 5.529 ( 0.464 -7.050 0.000) 7.065 5.529 ( 0.464 7.050 0.000) 7.065 5.545 ( -0.115 -5.987 0.000) 5.988 5.545 ( -0.115 5.987 0.000) 5.988 5.776 ( 1.705 -0.134 0.000) 1.711 5.776 ( 1.705 0.134 0.000) 1.711 5.898 ( -0.996 -1.678 0.000) 1.951 5.898 ( -0.996 1.678 0.000) 1.951 6.003 ( 0.920 -3.745 0.000) 3.857 6.003 ( 0.920 3.745 0.000) 3.857 6.096 ( -1.023 -2.174 0.000) 2.403 6.096 ( -1.023 2.174 0.000) 2.403 ======================= Grid point 34 (21/63) ======================= q-point: ( 0.40 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.856 ( -1.300 -4.663 0.000) 4.841 1.856 ( -1.300 4.663 0.000) 4.841 1.862 ( -1.917 -4.155 0.000) 4.576 1.862 ( -1.917 4.155 0.000) 4.576 2.171 ( 5.437 -2.337 0.000) 5.918 2.171 ( 5.437 2.337 0.000) 5.918 2.226 ( -0.380 -3.509 0.000) 3.529 2.226 ( -0.380 3.509 0.000) 3.529 2.242 ( 0.277 -5.976 0.000) 5.982 2.242 ( 0.277 5.976 0.000) 5.982 2.321 ( -5.848 -2.482 0.000) 6.353 2.321 ( -5.848 2.482 0.000) 6.353 2.442 ( 1.138 -3.467 0.000) 3.649 2.442 ( 1.138 3.467 0.000) 3.649 2.470 ( -1.275 -1.678 0.000) 2.108 2.470 ( -1.275 1.678 0.000) 2.108 2.677 ( 1.163 -3.855 0.000) 4.026 2.677 ( 1.163 3.855 0.000) 4.026 2.680 ( 0.710 -2.470 0.000) 2.570 2.680 ( 0.710 2.470 0.000) 2.570 2.768 ( 2.378 -1.543 0.000) 2.835 2.768 ( 2.378 1.543 0.000) 2.835 2.797 ( -0.168 -1.100 0.000) 1.112 2.797 ( -0.168 1.100 0.000) 1.112 3.154 ( -0.304 -3.484 0.000) 3.497 3.154 ( -0.304 3.484 0.000) 3.497 3.155 ( -0.428 -3.068 0.000) 3.098 3.155 ( -0.428 3.068 0.000) 3.098 3.481 ( 1.319 -0.716 0.000) 1.501 3.481 ( 1.319 0.716 0.000) 1.501 3.514 ( -1.712 -0.419 0.000) 1.762 3.514 ( -1.712 0.419 0.000) 1.762 4.035 ( 1.827 -3.672 0.000) 4.101 4.035 ( 1.827 3.672 0.000) 4.101 4.072 ( -1.575 -1.703 0.000) 2.319 4.072 ( -1.575 1.703 0.000) 2.319 4.331 ( 2.262 -0.636 0.000) 2.350 4.331 ( 2.262 0.636 0.000) 2.350 4.375 ( -1.396 -1.341 0.000) 1.936 4.375 ( -1.396 1.341 0.000) 1.936 4.634 ( 1.236 -4.108 0.000) 4.290 4.634 ( 1.236 4.108 0.000) 4.290 4.670 ( -1.736 -5.184 0.000) 5.467 4.670 ( -1.736 5.184 0.000) 5.467 5.010 ( 0.328 -1.427 0.000) 1.464 5.010 ( 0.328 1.427 0.000) 1.464 5.033 ( -1.694 -2.405 0.000) 2.942 5.033 ( -1.694 2.405 0.000) 2.942 5.538 ( 0.332 -6.590 0.000) 6.599 5.538 ( 0.332 6.590 0.000) 6.599 5.543 ( -0.118 -6.177 0.000) 6.178 5.543 ( -0.118 6.177 0.000) 6.178 5.820 ( 2.288 -0.301 0.000) 2.307 5.820 ( 2.288 0.301 0.000) 2.308 5.866 ( -1.907 -0.841 0.000) 2.084 5.866 ( -1.907 0.841 0.000) 2.084 6.031 ( 1.610 -3.406 0.000) 3.768 6.031 ( 1.610 3.406 0.000) 3.768 6.067 ( -1.645 -2.907 0.000) 3.341 6.067 ( -1.645 2.907 0.000) 3.341 ======================= Grid point 65 (22/63) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.389 ( 0.000 0.000 20.367) 20.367 0.402 ( 0.000 0.000 21.131) 21.131 0.811 ( 0.000 0.000 41.544) 41.544 1.365 ( 0.000 0.000 -12.831) 12.831 1.495 ( 0.000 0.000 -14.398) 14.398 1.681 ( 0.000 0.000 0.978) 0.978 1.745 ( 0.000 0.000 1.247) 1.247 1.847 ( 0.000 0.000 2.712) 2.712 1.932 ( 0.000 0.000 2.263) 2.263 1.998 ( 0.000 0.000 3.191) 3.191 2.014 ( 0.000 0.000 0.081) 0.081 2.034 ( 0.000 0.000 -6.289) 6.289 2.071 ( 0.000 0.000 0.045) 0.045 2.096 ( 0.000 0.000 11.885) 11.885 2.194 ( 0.000 0.000 5.352) 5.352 2.208 ( 0.000 0.000 0.781) 0.781 2.266 ( 0.000 0.000 -3.720) 3.720 2.437 ( 0.000 0.000 -1.552) 1.552 2.499 ( 0.000 0.000 2.155) 2.155 2.530 ( 0.000 0.000 -1.209) 1.209 2.626 ( 0.000 0.000 -2.507) 2.507 2.715 ( 0.000 0.000 -2.046) 2.046 2.731 ( 0.000 0.000 -4.669) 4.669 2.817 ( 0.000 0.000 2.244) 2.244 2.891 ( 0.000 0.000 -1.507) 1.507 2.924 ( 0.000 0.000 -0.732) 0.732 2.965 ( 0.000 0.000 -2.773) 2.773 3.058 ( 0.000 0.000 -16.817) 16.817 3.148 ( 0.000 0.000 5.920) 5.920 3.214 ( 0.000 0.000 2.496) 2.496 3.232 ( 0.000 0.000 2.177) 2.177 3.391 ( 0.000 0.000 2.100) 2.100 3.442 ( 0.000 0.000 -5.677) 5.677 3.564 ( 0.000 0.000 -2.896) 2.896 3.725 ( 0.000 0.000 -3.648) 3.648 3.756 ( 0.000 0.000 -7.670) 7.670 3.840 ( 0.000 0.000 0.003) 0.003 3.848 ( 0.000 0.000 -0.197) 0.197 4.303 ( 0.000 0.000 4.032) 4.032 4.358 ( 0.000 0.000 1.682) 1.682 4.380 ( 0.000 0.000 9.361) 9.361 4.663 ( 0.000 0.000 1.258) 1.258 4.697 ( 0.000 0.000 -1.773) 1.773 4.727 ( 0.000 0.000 0.173) 0.173 4.733 ( 0.000 0.000 0.022) 0.022 4.890 ( 0.000 0.000 -5.626) 5.626 4.917 ( 0.000 0.000 5.479) 5.479 5.045 ( 0.000 0.000 4.886) 4.886 5.101 ( 0.000 0.000 0.656) 0.656 5.503 ( 0.000 0.000 -5.408) 5.408 5.692 ( 0.000 0.000 2.783) 2.783 5.738 ( 0.000 0.000 2.851) 2.851 5.778 ( 0.000 0.000 0.078) 0.078 5.782 ( 0.000 0.000 -0.014) 0.014 5.888 ( 0.000 0.000 -2.004) 2.004 5.908 ( 0.000 0.000 -0.104) 0.104 6.026 ( 0.000 0.000 0.020) 0.020 6.027 ( 0.000 0.000 0.457) 0.457 6.030 ( 0.000 0.000 -0.073) 0.073 6.169 ( 0.000 0.000 -2.073) 2.073 ======================= Grid point 66 (23/63) ======================= q-point: ( 0.20 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( 14.729 0.000 12.086) 19.054 0.630 ( 17.746 0.000 11.703) 21.257 1.124 ( 22.625 0.000 28.543) 36.422 1.410 ( 4.003 0.000 -11.469) 12.148 1.512 ( 1.848 0.000 -12.594) 12.729 1.598 ( -7.626 0.000 1.610) 7.794 1.650 ( -12.279 0.000 2.362) 12.504 1.724 ( -2.208 0.000 -0.245) 2.221 1.941 ( 0.705 0.000 2.024) 2.143 1.984 ( -7.288 0.000 -5.802) 9.316 1.985 ( -0.659 0.000 2.604) 2.686 1.999 ( -1.270 0.000 0.500) 1.365 2.057 ( -1.246 0.000 0.529) 1.354 2.069 ( -1.624 0.000 10.792) 10.914 2.133 ( -3.000 0.000 5.387) 6.166 2.296 ( 4.391 0.000 -1.783) 4.739 2.326 ( 3.547 0.000 -1.900) 4.024 2.484 ( -1.667 0.000 3.764) 4.117 2.509 ( 4.830 0.000 1.934) 5.203 2.558 ( 2.388 0.000 -0.838) 2.530 2.647 ( 1.455 0.000 -2.119) 2.570 2.711 ( -0.123 0.000 -2.435) 2.438 2.764 ( 2.531 0.000 -2.118) 3.300 2.814 ( -0.047 0.000 1.803) 1.803 2.897 ( -3.583 0.000 -4.961) 6.119 2.910 ( -1.240 0.000 -0.741) 1.445 2.966 ( 1.078 0.000 -4.072) 4.212 3.052 ( -4.658 0.000 3.266) 5.689 3.098 ( 0.827 0.000 -12.404) 12.432 3.170 ( 1.024 0.000 -4.759) 4.868 3.261 ( -6.137 0.000 -0.054) 6.137 3.390 ( 6.246 0.000 0.959) 6.319 3.519 ( -2.455 0.000 -4.871) 5.455 3.607 ( 7.769 0.000 -6.781) 10.312 3.732 ( -0.108 0.000 -3.199) 3.201 3.788 ( 2.091 0.000 -4.893) 5.321 3.843 ( 0.245 0.000 -0.008) 0.245 3.849 ( 0.107 0.000 -0.168) 0.199 4.203 ( -3.671 0.000 1.911) 4.138 4.412 ( -2.935 0.000 -2.202) 3.669 4.435 ( 1.205 0.000 4.920) 5.066 4.502 ( -0.862 0.000 2.082) 2.254 4.727 ( 0.050 0.000 0.160) 0.168 4.732 ( -0.053 0.000 0.037) 0.065 4.851 ( 1.968 0.000 0.548) 2.043 4.859 ( 2.361 0.000 2.827) 3.683 4.948 ( 2.180 0.000 2.342) 3.200 5.054 ( -0.234 0.000 0.543) 0.591 5.144 ( 3.966 0.000 2.803) 4.856 5.417 ( -6.091 0.000 3.316) 6.935 5.660 ( -1.631 0.000 2.986) 3.403 5.734 ( -3.637 0.000 4.847) 6.060 5.779 ( 0.045 0.000 0.069) 0.082 5.781 ( -0.030 0.000 -0.002) 0.030 5.800 ( -0.900 0.000 1.254) 1.544 5.882 ( -1.193 0.000 -1.207) 1.697 6.026 ( 0.168 0.000 -0.195) 0.257 6.026 ( 0.115 0.000 -0.130) 0.173 6.029 ( -0.062 0.000 -0.067) 0.091 6.143 ( -2.218 0.000 -2.043) 3.016 ======================= Grid point 67 (24/63) ======================= q-point: ( 0.40 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( 17.512 0.000 5.439) 18.337 1.021 ( 17.890 0.000 5.800) 18.807 1.271 ( -14.312 0.000 5.319) 15.268 1.363 ( -13.716 0.000 2.749) 13.989 1.525 ( 5.823 0.000 -7.709) 9.661 1.589 ( 8.332 0.000 -11.842) 14.480 1.646 ( -5.021 0.000 -3.895) 6.354 1.711 ( 12.727 0.000 11.703) 17.290 1.810 ( -1.748 0.000 -4.097) 4.454 1.954 ( 0.569 0.000 1.094) 1.233 1.971 ( -1.099 0.000 1.058) 1.526 1.989 ( 1.143 0.000 2.350) 2.613 2.023 ( -1.781 0.000 1.628) 2.413 2.053 ( -3.464 0.000 10.126) 10.702 2.081 ( 0.552 0.000 9.190) 9.206 2.236 ( -12.371 0.000 8.616) 15.075 2.365 ( 3.086 0.000 -1.759) 3.552 2.433 ( -3.048 0.000 -1.659) 3.470 2.616 ( 2.735 0.000 -0.378) 2.761 2.631 ( 5.423 0.000 1.583) 5.649 2.658 ( -0.819 0.000 -0.857) 1.185 2.708 ( -1.651 0.000 -1.713) 2.379 2.767 ( -0.969 0.000 0.063) 0.971 2.816 ( -1.640 0.000 -1.718) 2.376 2.829 ( 1.631 0.000 0.311) 1.661 2.873 ( -2.146 0.000 -0.601) 2.229 2.975 ( 1.165 0.000 0.811) 1.420 3.021 ( -0.660 0.000 -1.149) 1.325 3.094 ( 0.493 0.000 -1.886) 1.949 3.148 ( -3.861 0.000 -3.362) 5.120 3.249 ( 5.535 0.000 -15.007) 15.995 3.376 ( -5.731 0.000 -10.331) 11.814 3.608 ( 7.384 0.000 -2.438) 7.776 3.700 ( -1.141 0.000 -5.480) 5.598 3.725 ( 2.943 0.000 0.402) 2.970 3.802 ( -1.843 0.000 -2.486) 3.095 3.848 ( 0.220 0.000 -0.045) 0.224 3.851 ( -0.002 0.000 -0.105) 0.105 4.168 ( 0.319 0.000 -0.361) 0.482 4.239 ( -6.878 0.000 -1.158) 6.975 4.501 ( 2.630 0.000 2.048) 3.333 4.530 ( 0.194 0.000 1.253) 1.268 4.729 ( 0.086 0.000 0.124) 0.151 4.731 ( -0.088 0.000 0.076) 0.116 4.868 ( 1.722 0.000 4.063) 4.413 4.896 ( -0.370 0.000 1.832) 1.869 5.004 ( 2.162 0.000 2.092) 3.008 5.036 ( -1.168 0.000 1.405) 1.827 5.237 ( 4.190 0.000 3.649) 5.556 5.315 ( -3.573 0.000 5.287) 6.381 5.638 ( -0.286 0.000 2.355) 2.372 5.659 ( -2.378 0.000 2.577) 3.507 5.780 ( 0.053 0.000 0.048) 0.072 5.781 ( -0.044 0.000 0.023) 0.050 5.823 ( 1.489 0.000 -0.346) 1.528 5.853 ( -1.399 0.000 -1.070) 1.761 6.026 ( 0.038 0.000 -0.015) 0.041 6.028 ( -0.077 0.000 -0.046) 0.089 6.043 ( 1.423 0.000 -1.168) 1.841 6.088 ( -2.651 0.000 -1.805) 3.207 ======================= Grid point 70 (25/63) ======================= q-point: ( 0.00 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.616 ( 0.000 17.403 12.613) 21.493 0.626 ( 0.000 16.184 14.805) 21.934 1.104 ( 0.000 25.794 26.537) 37.007 1.465 ( 0.000 8.680 -11.595) 14.484 1.519 ( 0.000 3.044 -11.519) 11.914 1.776 ( 0.000 8.220 1.553) 8.365 1.846 ( 0.000 8.351 0.959) 8.406 1.851 ( 0.000 0.898 2.451) 2.610 1.972 ( 0.000 2.754 -0.906) 2.899 2.019 ( 0.000 -0.136 4.192) 4.194 2.043 ( 0.000 5.393 1.361) 5.562 2.090 ( 0.000 5.690 -2.714) 6.304 2.102 ( 0.000 3.072 2.570) 4.005 2.144 ( 0.000 1.858 3.888) 4.309 2.226 ( 0.000 4.358 4.018) 5.928 2.235 ( 0.000 5.099 1.896) 5.440 2.285 ( 0.000 2.221 -2.851) 3.615 2.433 ( 0.000 -0.272 0.486) 0.557 2.520 ( 0.000 2.330 0.112) 2.332 2.564 ( 0.000 2.916 -1.481) 3.270 2.652 ( 0.000 1.911 -1.934) 2.719 2.713 ( 0.000 0.817 -1.787) 1.965 2.720 ( 0.000 -0.976 -3.786) 3.910 2.811 ( 0.000 -0.609 1.909) 2.004 2.892 ( 0.000 0.178 -1.711) 1.720 2.963 ( 0.000 -0.403 -2.839) 2.867 2.965 ( 0.000 2.767 -2.992) 4.075 3.080 ( 0.000 2.198 -14.681) 14.844 3.152 ( 0.000 -0.188 4.499) 4.503 3.210 ( 0.000 -1.862 1.668) 2.500 3.222 ( 0.000 4.178 4.991) 6.509 3.379 ( 0.000 -1.134 2.098) 2.385 3.467 ( 0.000 2.651 -5.956) 6.520 3.511 ( 0.000 -2.729 -0.955) 2.891 3.716 ( 0.000 -0.780 -3.522) 3.608 3.742 ( 0.000 -1.285 -6.814) 6.934 3.938 ( 0.000 8.851 0.805) 8.888 4.164 ( 0.000 15.561 -12.782) 20.138 4.296 ( 0.000 -0.576 3.438) 3.486 4.363 ( 0.000 0.564 1.165) 1.295 4.382 ( 0.000 0.270 9.372) 9.376 4.632 ( 0.000 -2.310 0.823) 2.452 4.679 ( 0.000 -1.747 -1.845) 2.541 4.712 ( 0.000 -1.471 -0.383) 1.520 4.758 ( 0.000 1.808 0.449) 1.863 4.867 ( 0.000 -1.637 -0.686) 1.775 4.912 ( 0.000 -0.292 4.944) 4.953 5.053 ( 0.000 0.911 4.177) 4.275 5.075 ( 0.000 -1.451 0.470) 1.525 5.321 ( 0.000 -8.743 5.838) 10.513 5.675 ( 0.000 -1.062 2.358) 2.587 5.723 ( 0.000 -0.728 2.998) 3.085 5.725 ( 0.000 -0.939 2.323) 2.506 5.798 ( 0.000 1.745 0.321) 1.774 5.872 ( 0.000 -1.449 -1.906) 2.394 5.916 ( 0.000 -0.319 -2.307) 2.329 6.028 ( 0.000 0.713 -0.622) 0.946 6.060 ( 0.000 2.546 0.360) 2.572 6.061 ( 0.000 2.716 -0.054) 2.717 6.148 ( 0.000 -1.846 -2.176) 2.853 ======================= Grid point 71 (26/63) ======================= q-point: ( 0.20 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.636 ( 8.198 10.683 11.916) 17.982 0.790 ( 12.155 11.791 13.085) 21.400 1.380 ( 18.850 20.915 14.409) 31.629 1.506 ( 3.679 8.082 -10.163) 13.496 1.533 ( 1.399 3.934 -7.007) 8.157 1.648 ( -10.826 3.351 2.245) 11.554 1.681 ( -8.853 4.122 1.331) 9.856 1.826 ( -2.847 8.068 -0.433) 8.566 1.975 ( -4.541 2.051 -4.896) 6.985 2.007 ( -0.474 3.869 3.452) 5.207 2.037 ( 0.819 4.270 3.100) 5.340 2.061 ( -1.477 4.074 3.472) 5.553 2.102 ( -0.987 6.033 3.999) 7.306 2.134 ( -1.040 4.843 3.892) 6.299 2.182 ( -2.111 6.279 1.502) 6.792 2.295 ( 4.240 1.250 -1.369) 4.628 2.332 ( 2.721 1.256 -1.657) 3.425 2.495 ( 4.200 -0.579 4.269) 6.016 2.519 ( -0.406 3.142 0.204) 3.175 2.593 ( 2.337 2.897 -1.202) 3.912 2.664 ( 0.617 0.663 -1.612) 1.849 2.707 ( 0.132 1.358 -1.442) 1.986 2.749 ( 2.018 -1.144 -1.978) 3.049 2.792 ( -1.919 -1.617 1.585) 2.968 2.896 ( -1.065 0.024 -4.745) 4.863 2.967 ( 0.445 3.647 -2.260) 4.313 2.970 ( 1.277 0.198 -3.307) 3.551 3.059 ( -4.852 1.293 2.877) 5.787 3.119 ( -1.956 2.380 -4.430) 5.396 3.167 ( 2.562 0.861 -6.538) 7.075 3.243 ( -5.996 -1.546 0.095) 6.193 3.388 ( 5.653 0.310 0.891) 5.732 3.489 ( -1.390 -2.062 -2.851) 3.783 3.556 ( 6.187 -0.886 -3.837) 7.334 3.718 ( -0.456 -0.966 -4.457) 4.583 3.758 ( 1.143 -1.773 -3.113) 3.761 3.945 ( 0.616 8.978 0.532) 9.015 4.111 ( -4.362 14.181 -6.978) 16.396 4.204 ( -3.656 0.110 1.964) 4.151 4.412 ( -4.311 -0.271 -2.571) 5.027 4.426 ( 2.804 -0.433 5.108) 5.843 4.497 ( -1.225 -0.426 2.094) 2.463 4.712 ( 1.076 -1.494 0.157) 1.847 4.730 ( 0.288 -0.234 0.041) 0.373 4.839 ( 0.627 -0.988 1.905) 2.236 4.856 ( 3.416 -0.172 1.984) 3.955 4.939 ( 1.944 -0.717 2.493) 3.241 5.054 ( -0.697 0.047 -0.287) 0.756 5.111 ( 3.558 -2.038 4.084) 5.787 5.296 ( -1.842 -6.456 5.728) 8.826 5.651 ( -1.411 -0.764 2.412) 2.897 5.699 ( -2.069 -0.740 2.374) 3.235 5.757 ( 1.976 -1.010 1.493) 2.674 5.801 ( 0.314 1.928 0.372) 1.989 5.857 ( -1.272 -0.378 -1.799) 2.236 5.882 ( -2.178 1.475 -0.908) 2.783 6.010 ( -0.644 -0.150 -0.948) 1.156 6.057 ( -0.251 2.205 -0.225) 2.231 6.081 ( 0.779 3.156 -0.231) 3.259 6.130 ( -1.519 -1.053 -1.846) 2.613 ======================= Grid point 72 (27/63) ======================= q-point: ( 0.40 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( 17.056 2.502 5.234) 18.016 1.080 ( 13.134 5.942 9.549) 17.291 1.321 ( -14.616 3.630 1.665) 15.152 1.400 ( -12.557 3.614 4.699) 13.886 1.609 ( 5.077 6.805 -7.004) 11.007 1.622 ( 5.549 3.351 -12.007) 13.645 1.740 ( -4.584 7.061 -3.946) 9.297 1.800 ( -7.401 4.139 -6.797) 10.867 1.887 ( 17.116 12.643 12.540) 24.699 2.023 ( 0.745 4.933 2.508) 5.584 2.039 ( 0.142 6.420 3.882) 7.503 2.068 ( -0.826 5.793 4.007) 7.092 2.088 ( 1.508 5.250 6.623) 8.585 2.113 ( -0.027 8.251 3.707) 9.046 2.148 ( -0.839 7.690 2.660) 8.181 2.294 ( -8.055 5.084 4.914) 10.718 2.369 ( 2.952 1.083 -1.584) 3.521 2.455 ( -4.967 3.232 -0.057) 5.926 2.603 ( 4.307 -1.121 1.464) 4.685 2.649 ( 1.510 0.145 -0.883) 1.755 2.670 ( 1.085 1.376 0.225) 1.767 2.705 ( -0.114 0.231 -0.971) 1.004 2.736 ( -1.883 -1.319 -0.867) 2.457 2.763 ( -2.556 -0.869 0.007) 2.700 2.876 ( 1.388 1.504 -1.326) 2.438 2.934 ( -3.685 2.209 0.401) 4.315 2.991 ( 2.070 2.950 -0.671) 3.666 3.028 ( 0.962 1.576 -0.814) 2.018 3.082 ( -0.693 -0.780 -0.917) 1.389 3.133 ( -3.911 -1.379 -2.131) 4.663 3.256 ( 5.197 0.991 -12.056) 13.166 3.371 ( -5.097 -0.201 -8.084) 9.559 3.587 ( 7.099 -1.390 -2.936) 7.807 3.674 ( 2.940 -2.132 -4.029) 5.424 3.690 ( -0.449 -1.427 -1.582) 2.178 3.762 ( -1.615 -2.499 -1.250) 3.227 3.963 ( 1.197 9.156 -0.283) 9.239 4.014 ( -3.955 10.668 -1.931) 11.541 4.174 ( 0.850 0.764 -0.130) 1.150 4.250 ( -6.500 1.308 -0.967) 6.700 4.488 ( 2.302 -1.158 2.415) 3.531 4.515 ( -0.042 -1.362 1.484) 2.015 4.732 ( 0.460 0.239 0.154) 0.541 4.734 ( 0.094 0.278 0.076) 0.303 4.857 ( 1.867 -0.937 3.494) 4.070 4.890 ( -0.569 -0.598 1.760) 1.944 4.992 ( 2.301 -0.990 1.726) 3.042 5.030 ( -1.433 -0.476 0.732) 1.678 5.195 ( 3.703 -3.222 3.983) 6.321 5.255 ( -2.118 -4.139 4.765) 6.657 5.631 ( -0.172 -0.479 1.890) 1.957 5.651 ( -1.935 -0.313 1.509) 2.474 5.794 ( 1.399 -0.466 0.411) 1.530 5.809 ( 0.154 1.821 0.390) 1.869 5.833 ( -0.529 1.138 -0.898) 1.543 5.845 ( -1.303 0.981 -0.225) 1.646 6.011 ( 0.782 -0.886 -1.608) 1.995 6.039 ( -1.486 0.026 -1.464) 2.086 6.092 ( 0.377 3.379 -0.256) 3.410 6.102 ( -0.786 1.961 -0.679) 2.219 ======================= Grid point 75 (28/63) ======================= q-point: ( 0.00 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.962 ( 0.000 17.177 8.729) 19.268 0.996 ( 0.000 19.301 5.901) 20.183 1.523 ( 0.000 8.948 -3.824) 9.731 1.643 ( 0.000 7.640 -9.385) 12.101 1.749 ( 0.000 19.262 9.699) 21.566 1.924 ( 0.000 10.569 1.863) 10.732 1.953 ( 0.000 7.955 2.696) 8.400 1.958 ( 0.000 2.118 -2.606) 3.358 2.026 ( 0.000 1.662 4.531) 4.826 2.070 ( 0.000 7.054 -1.549) 7.222 2.149 ( 0.000 2.070 3.668) 4.212 2.154 ( 0.000 0.342 1.673) 1.708 2.208 ( 0.000 5.954 -1.679) 6.186 2.228 ( 0.000 10.167 0.299) 10.171 2.365 ( 0.000 8.455 0.999) 8.514 2.369 ( 0.000 5.109 -1.234) 5.256 2.406 ( 0.000 9.776 2.472) 10.084 2.443 ( 0.000 2.795 2.892) 4.022 2.591 ( 0.000 4.084 -1.147) 4.242 2.622 ( 0.000 2.224 -1.965) 2.968 2.676 ( 0.000 0.685 -1.837) 1.960 2.699 ( 0.000 -0.637 -1.992) 2.091 2.752 ( 0.000 2.331 0.748) 2.448 2.799 ( 0.000 -0.029 1.344) 1.345 2.907 ( 0.000 1.537 -2.234) 2.711 2.946 ( 0.000 -1.328 -1.779) 2.220 3.025 ( 0.000 3.028 -4.008) 5.023 3.146 ( 0.000 3.539 -6.658) 7.541 3.172 ( 0.000 -0.751 -2.020) 2.155 3.173 ( 0.000 2.492 0.398) 2.524 3.352 ( 0.000 -1.346 2.028) 2.434 3.359 ( 0.000 9.005 4.990) 10.295 3.460 ( 0.000 -2.113 -0.710) 2.229 3.551 ( 0.000 5.739 -6.487) 8.661 3.701 ( 0.000 -0.357 -2.866) 2.888 3.714 ( 0.000 -1.069 -4.235) 4.368 4.144 ( 0.000 9.926 2.230) 10.173 4.291 ( 0.000 0.918 1.868) 2.082 4.359 ( 0.000 3.181 -0.700) 3.257 4.390 ( 0.000 0.466 8.461) 8.474 4.404 ( 0.000 5.343 -6.101) 8.110 4.587 ( 0.000 -1.890 0.753) 2.035 4.630 ( 0.000 -2.807 -1.498) 3.181 4.673 ( 0.000 -2.362 -0.688) 2.460 4.796 ( 0.000 2.132 0.396) 2.168 4.851 ( 0.000 0.307 1.656) 1.684 4.914 ( 0.000 0.661 3.613) 3.673 5.071 ( 0.000 0.925 -2.159) 2.349 5.087 ( 0.000 2.600 2.912) 3.904 5.229 ( 0.000 -1.610 3.117) 3.508 5.653 ( 0.000 -1.090 2.118) 2.382 5.712 ( 0.000 -0.233 1.584) 1.601 5.730 ( 0.000 1.155 1.782) 2.124 5.822 ( 0.000 -1.173 -0.663) 1.348 5.850 ( 0.000 0.929 -0.399) 1.011 5.897 ( 0.000 -1.444 -1.484) 2.071 6.050 ( 0.000 1.290 -1.575) 2.036 6.100 ( 0.000 -2.072 -2.233) 3.046 6.115 ( 0.000 2.564 0.435) 2.601 6.125 ( 0.000 2.626 -0.015) 2.626 ======================= Grid point 76 (29/63) ======================= q-point: ( 0.20 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 151 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( -0.385 16.224 8.126) 18.149 1.069 ( 7.338 15.608 8.924) 19.419 1.569 ( 1.053 4.664 -8.561) 9.806 1.666 ( 1.181 6.304 -6.191) 8.914 1.716 ( -12.089 4.886 -1.926) 13.180 1.788 ( -6.883 5.660 1.580) 9.050 1.890 ( 3.129 10.054 5.365) 11.818 1.984 ( 4.831 16.562 4.991) 17.960 2.035 ( -2.696 4.291 -0.135) 5.069 2.086 ( -1.120 5.081 3.571) 6.311 2.143 ( 2.076 4.283 0.988) 4.861 2.185 ( 3.290 7.819 2.550) 8.858 2.237 ( 0.853 8.478 2.789) 8.966 2.269 ( 2.185 6.869 -2.110) 7.510 2.351 ( -0.349 7.249 -1.242) 7.363 2.383 ( 0.649 8.209 1.426) 8.358 2.411 ( 0.688 7.219 0.285) 7.257 2.491 ( 4.177 1.026 3.914) 5.815 2.606 ( 0.988 4.213 -0.547) 4.361 2.653 ( 2.137 2.840 -1.743) 3.959 2.670 ( -0.068 0.324 -0.571) 0.660 2.727 ( 1.046 -0.507 -1.700) 2.059 2.756 ( 0.983 2.359 -0.162) 2.561 2.779 ( -1.609 1.004 1.076) 2.181 2.908 ( -0.446 1.373 -3.343) 3.641 2.957 ( 1.255 -1.714 -1.069) 2.378 3.029 ( 0.482 2.663 -3.145) 4.149 3.109 ( -2.579 3.654 -0.148) 4.475 3.169 ( -1.288 0.536 0.586) 1.513 3.211 ( 2.481 3.063 -5.164) 6.497 3.232 ( -7.270 2.305 0.373) 7.636 3.424 ( 1.844 3.111 -0.117) 3.618 3.454 ( 1.450 -0.513 -0.750) 1.711 3.580 ( 2.624 3.320 -4.708) 6.331 3.701 ( -0.526 -0.333 -4.011) 4.059 3.721 ( 0.500 -1.440 -1.795) 2.354 4.153 ( 0.565 10.585 1.482) 10.704 4.211 ( -3.320 0.922 0.978) 3.582 4.323 ( -5.655 6.912 -2.415) 9.251 4.394 ( -2.740 -0.951 2.254) 3.674 4.433 ( 2.584 0.922 -0.546) 2.797 4.491 ( -2.404 0.184 1.495) 2.837 4.675 ( 3.186 -1.839 0.574) 3.723 4.719 ( 1.543 -1.063 -0.261) 1.892 4.826 ( 0.506 -0.010 0.824) 0.967 4.857 ( 2.009 0.518 1.898) 2.812 4.929 ( 1.288 -0.015 2.624) 2.923 5.060 ( -1.042 0.858 -1.883) 2.317 5.105 ( 1.661 1.523 2.944) 3.708 5.220 ( -0.809 -1.594 3.139) 3.612 5.635 ( -1.050 -0.664 2.009) 2.363 5.701 ( -2.051 0.669 0.779) 2.294 5.742 ( 1.778 -0.337 1.533) 2.372 5.822 ( -0.256 -1.179 -0.390) 1.268 5.853 ( 0.437 1.751 -0.005) 1.805 5.896 ( -0.118 -0.491 -1.114) 1.223 6.022 ( -1.870 1.167 -1.409) 2.617 6.069 ( -2.101 -1.389 -1.933) 3.175 6.133 ( 0.980 1.885 -0.066) 2.126 6.143 ( 1.032 2.669 -0.288) 2.876 ======================= Grid point 77 (30/63) ======================= q-point: ( 0.40 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 151 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( 11.294 8.404 6.949) 15.699 1.248 ( 5.203 10.214 7.638) 13.775 1.396 ( -10.347 4.319 1.445) 11.305 1.512 ( -8.953 7.354 2.614) 11.877 1.688 ( 2.082 4.021 -6.824) 8.189 1.743 ( 0.106 4.368 -3.685) 5.716 1.842 ( -1.023 4.791 -5.907) 7.675 1.916 ( -5.624 6.010 -4.980) 9.620 2.102 ( 1.882 4.067 4.147) 6.105 2.138 ( -0.137 5.681 3.131) 6.488 2.212 ( 1.036 9.748 5.156) 11.077 2.229 ( -0.249 9.665 3.691) 10.349 2.290 ( 6.246 12.409 0.027) 13.893 2.333 ( 5.840 13.119 1.999) 14.499 2.340 ( -0.124 8.798 -2.105) 9.047 2.399 ( 0.260 7.415 1.913) 7.662 2.448 ( 4.134 8.098 2.831) 9.523 2.575 ( 1.247 2.371 1.351) 3.000 2.616 ( -0.180 6.604 2.275) 6.987 2.648 ( -1.326 1.178 0.779) 1.937 2.692 ( -0.182 1.312 0.637) 1.470 2.704 ( -2.595 0.675 0.772) 2.791 2.751 ( 1.095 2.790 -1.753) 3.472 2.792 ( -0.542 2.560 -3.147) 4.093 2.890 ( 0.390 0.398 -1.520) 1.619 2.953 ( -3.970 0.792 1.987) 4.510 3.036 ( 1.372 -0.439 -0.118) 1.445 3.063 ( 0.071 1.265 -1.260) 1.787 3.111 ( -2.255 1.566 -0.695) 2.832 3.126 ( -2.398 4.037 0.059) 4.696 3.290 ( 3.919 2.233 -6.688) 8.067 3.373 ( -3.726 0.449 -4.352) 5.747 3.573 ( 6.238 0.474 -2.904) 6.897 3.644 ( 2.291 -0.299 -3.292) 4.022 3.675 ( -1.470 0.187 -3.204) 3.530 3.712 ( -1.771 -1.907 -0.522) 2.655 4.138 ( -0.473 6.365 -0.979) 6.458 4.186 ( -5.263 5.667 -2.199) 8.041 4.220 ( 3.015 5.036 1.323) 6.017 4.304 ( -4.554 4.189 0.487) 6.207 4.467 ( 1.144 -0.715 1.881) 2.315 4.483 ( -0.260 -1.573 1.666) 2.306 4.737 ( 1.493 0.288 0.035) 1.521 4.740 ( 0.628 0.244 -0.343) 0.756 4.839 ( 1.621 -0.647 2.099) 2.730 4.876 ( -0.942 -0.636 2.125) 2.410 4.974 ( 2.688 -0.529 1.027) 2.926 5.027 ( -2.084 0.331 -0.696) 2.222 5.151 ( 2.330 -0.555 3.074) 3.897 5.194 ( -1.635 -1.565 3.210) 3.928 5.625 ( 0.367 0.014 1.241) 1.294 5.653 ( -2.071 0.451 0.552) 2.190 5.780 ( 1.603 -0.511 0.843) 1.882 5.808 ( -1.014 -0.768 0.223) 1.292 5.870 ( 1.056 2.300 0.119) 2.533 5.890 ( -0.585 1.578 -0.269) 1.704 5.997 ( -0.046 -0.307 -1.854) 1.879 6.022 ( -2.078 -1.280 -2.082) 3.208 6.151 ( 0.605 2.412 -0.166) 2.492 6.156 ( 0.160 2.656 -0.316) 2.679 ======================= Grid point 80 (31/63) ======================= q-point: ( 0.00 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( 0.000 16.629 2.098) 16.761 1.363 ( 0.000 16.851 2.376) 17.018 1.681 ( 0.000 8.512 -4.856) 9.799 1.756 ( 0.000 4.082 -7.473) 8.515 1.913 ( 0.000 4.121 3.784) 5.595 1.985 ( 0.000 1.077 -3.798) 3.948 2.021 ( 0.000 0.666 3.018) 3.091 2.084 ( 0.000 4.257 2.375) 4.874 2.153 ( 0.000 2.321 3.005) 3.797 2.176 ( 0.000 1.808 3.704) 4.122 2.194 ( 0.000 4.432 -0.763) 4.498 2.270 ( 0.000 1.432 -3.005) 3.329 2.424 ( 0.000 6.495 2.671) 7.022 2.437 ( 0.000 21.624 4.088) 22.007 2.437 ( 0.000 4.234 0.307) 4.245 2.518 ( 0.000 6.466 0.041) 6.466 2.538 ( 0.000 3.519 -1.706) 3.911 2.588 ( 0.000 8.112 2.248) 8.418 2.630 ( 0.000 -0.796 -0.968) 1.254 2.642 ( 0.000 0.129 0.478) 0.495 2.699 ( 0.000 2.787 -1.393) 3.116 2.733 ( 0.000 3.510 -1.576) 3.847 2.790 ( 0.000 2.195 4.660) 5.151 2.835 ( 0.000 3.685 0.239) 3.693 2.913 ( 0.000 -1.286 -0.013) 1.286 2.954 ( 0.000 2.858 -2.556) 3.835 3.084 ( 0.000 3.002 -4.327) 5.267 3.126 ( 0.000 -1.946 2.028) 2.810 3.230 ( 0.000 2.367 -1.710) 2.920 3.275 ( 0.000 7.094 -4.207) 8.247 3.337 ( 0.000 0.179 1.571) 1.581 3.433 ( 0.000 -0.409 -0.556) 0.690 3.580 ( 0.000 12.632 2.403) 12.858 3.695 ( 0.000 8.484 -6.587) 10.741 3.711 ( 0.000 1.411 -1.665) 2.183 3.724 ( 0.000 2.924 -1.144) 3.140 4.231 ( 0.000 0.332 2.659) 2.680 4.389 ( 0.000 1.116 3.150) 3.342 4.392 ( 0.000 1.134 0.080) 1.136 4.423 ( 0.000 8.428 3.121) 8.987 4.493 ( 0.000 2.129 -3.774) 4.333 4.565 ( 0.000 -0.192 1.194) 1.209 4.584 ( 0.000 -1.512 -0.578) 1.619 4.625 ( 0.000 -1.718 -0.155) 1.725 4.847 ( 0.000 2.987 0.057) 2.987 4.881 ( 0.000 2.508 0.385) 2.537 4.942 ( 0.000 2.022 2.325) 3.081 5.102 ( 0.000 1.968 -3.343) 3.879 5.160 ( 0.000 4.660 1.797) 4.994 5.231 ( 0.000 1.433 1.939) 2.411 5.638 ( 0.000 -0.305 1.778) 1.804 5.716 ( 0.000 0.514 0.855) 0.998 5.763 ( 0.000 1.970 1.085) 2.249 5.779 ( 0.000 -2.372 -0.894) 2.534 5.860 ( 0.000 -2.148 -0.538) 2.214 5.879 ( 0.000 1.159 0.593) 1.302 6.052 ( 0.000 -2.412 -1.854) 3.042 6.071 ( 0.000 0.626 -2.049) 2.143 6.152 ( 0.000 0.888 0.580) 1.061 6.172 ( 0.000 1.522 -0.146) 1.529 ======================= Grid point 81 (32/63) ======================= q-point: ( 0.20 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.246 ( -3.710 15.338 4.038) 16.289 1.394 ( 4.019 16.130 3.979) 17.093 1.674 ( -3.047 5.429 -5.082) 8.037 1.774 ( -3.095 5.574 -0.471) 6.393 1.809 ( -5.889 3.808 -7.643) 10.373 1.901 ( -2.337 5.939 1.694) 6.603 1.939 ( -5.010 0.709 0.620) 5.097 2.085 ( -0.358 3.262 1.033) 3.440 2.135 ( -0.637 2.724 4.040) 4.914 2.187 ( 1.685 1.878 -1.086) 2.747 2.320 ( 3.575 1.626 -3.023) 4.956 2.333 ( 5.450 5.251 0.618) 7.593 2.411 ( -0.441 3.273 0.018) 3.302 2.443 ( 0.577 8.181 3.947) 9.102 2.479 ( 3.089 10.296 2.175) 10.967 2.527 ( -0.581 3.261 0.322) 3.328 2.564 ( 2.689 7.372 -0.304) 7.853 2.601 ( 3.107 9.220 3.310) 10.277 2.653 ( 1.906 2.132 0.372) 2.884 2.674 ( 1.699 0.448 -0.602) 1.857 2.720 ( 1.454 4.803 1.130) 5.144 2.750 ( 1.675 2.068 -3.660) 4.525 2.803 ( 1.488 4.003 3.766) 5.694 2.835 ( 0.381 4.424 0.020) 4.440 2.912 ( 0.172 -1.920 0.618) 2.024 2.950 ( -0.697 2.625 -2.457) 3.662 3.075 ( -0.713 1.646 -1.331) 2.234 3.135 ( 0.473 -0.930 -0.291) 1.083 3.205 ( -1.933 3.250 -2.183) 4.366 3.294 ( -3.806 3.325 2.062) 5.458 3.303 ( 1.883 5.600 -3.003) 6.627 3.424 ( -0.992 -0.212 -0.856) 1.327 3.584 ( 0.710 10.544 1.075) 10.622 3.682 ( -0.528 5.660 -4.608) 7.318 3.724 ( 0.080 3.428 -2.203) 4.076 3.724 ( 0.147 2.706 -1.307) 3.009 4.229 ( -0.182 1.370 1.219) 1.843 4.344 ( -2.315 6.202 -0.160) 6.622 4.379 ( -3.639 1.221 0.156) 3.841 4.401 ( -0.488 0.782 2.710) 2.862 4.457 ( -2.351 1.252 1.427) 3.022 4.519 ( -1.293 2.656 -1.704) 3.410 4.657 ( 4.695 0.412 0.995) 4.817 4.686 ( 3.421 -2.012 -0.330) 3.983 4.846 ( -0.408 2.020 -0.023) 2.061 4.884 ( 0.370 2.109 0.875) 2.313 4.944 ( 0.367 1.439 2.118) 2.587 5.089 ( -1.342 1.785 -2.897) 3.658 5.164 ( 0.428 4.266 1.705) 4.614 5.220 ( -0.870 1.468 1.966) 2.604 5.629 ( -0.412 0.130 1.462) 1.524 5.714 ( -2.076 0.311 -0.415) 2.140 5.744 ( 1.229 0.435 1.355) 1.881 5.801 ( 0.649 -0.333 0.180) 0.751 5.868 ( 0.746 -1.678 -0.475) 1.897 5.888 ( 0.783 0.979 0.680) 1.426 6.030 ( -1.777 -1.750 -1.969) 3.177 6.047 ( -1.931 0.573 -1.697) 2.634 6.163 ( 0.927 0.661 0.332) 1.186 6.184 ( 0.738 1.184 -0.329) 1.434 ======================= Grid point 82 (33/63) ======================= q-point: ( 0.40 0.25 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( 5.080 11.386 5.781) 13.743 1.442 ( -10.162 7.839 4.673) 13.658 1.535 ( 4.845 10.340 0.997) 11.462 1.675 ( -5.275 8.162 -0.636) 9.739 1.783 ( -1.049 5.438 -3.390) 6.493 1.807 ( -2.813 2.968 -0.177) 4.093 1.947 ( 3.121 5.510 -5.479) 8.374 2.024 ( -3.743 5.163 -3.001) 7.048 2.166 ( 1.949 2.043 1.322) 3.118 2.198 ( -0.730 1.593 -0.615) 1.857 2.360 ( 0.615 4.100 -2.099) 4.647 2.371 ( -0.380 3.531 -0.737) 3.627 2.434 ( 1.791 4.896 1.114) 5.331 2.458 ( -0.145 5.110 2.750) 5.805 2.521 ( 1.596 3.901 1.064) 4.347 2.547 ( 0.205 2.595 2.926) 3.916 2.609 ( 2.736 4.471 1.684) 5.506 2.648 ( -0.133 1.786 1.533) 2.357 2.697 ( 1.194 1.848 -1.490) 2.657 2.718 ( 0.567 4.091 0.500) 4.161 2.764 ( 3.463 7.122 2.318) 8.252 2.797 ( 2.163 1.165 -1.941) 3.131 2.812 ( 0.809 6.204 -1.033) 6.341 2.889 ( -1.318 5.250 -1.216) 5.548 2.911 ( 3.579 5.566 0.235) 6.622 2.955 ( 2.010 0.834 1.655) 2.734 3.050 ( -1.326 -0.004 2.457) 2.792 3.110 ( -4.824 6.494 -0.802) 8.130 3.169 ( 0.251 3.562 -0.525) 3.609 3.205 ( -3.145 3.908 0.447) 5.036 3.346 ( 2.139 3.541 -2.212) 4.691 3.391 ( -1.985 1.425 -1.569) 2.904 3.623 ( 2.799 4.942 -0.916) 5.753 3.672 ( -1.028 2.592 -2.488) 3.737 3.716 ( -0.415 4.509 -2.447) 5.147 3.719 ( -0.476 3.591 -1.427) 3.894 4.226 ( 0.350 3.899 -1.233) 4.104 4.269 ( -3.922 3.519 -2.200) 5.710 4.344 ( 1.225 5.360 1.847) 5.800 4.382 ( -1.576 2.474 2.795) 4.052 4.449 ( 0.696 -0.968 0.811) 1.442 4.478 ( -1.978 1.303 0.182) 2.375 4.741 ( 1.820 -0.193 -0.894) 2.037 4.747 ( 2.277 0.753 -0.470) 2.444 4.839 ( 0.657 0.952 1.404) 1.819 4.875 ( -1.563 0.826 2.298) 2.899 4.976 ( 2.751 0.656 0.519) 2.875 5.042 ( -2.979 1.024 -1.354) 3.429 5.178 ( 0.858 3.218 1.601) 3.695 5.199 ( -1.046 2.063 1.770) 2.913 5.632 ( 0.844 0.630 0.664) 1.245 5.664 ( -2.096 0.598 -0.079) 2.181 5.778 ( 1.484 0.347 0.990) 1.817 5.801 ( -0.591 0.188 0.663) 0.908 5.891 ( 1.252 -0.863 -0.127) 1.526 5.904 ( 0.352 0.439 0.649) 0.859 5.994 ( -0.978 -0.760 -2.126) 2.461 6.005 ( -1.692 0.291 -1.651) 2.382 6.183 ( 0.801 0.592 -0.044) 0.997 6.192 ( -0.040 0.804 -0.311) 0.863 ======================= Grid point 85 (34/63) ======================= q-point: ( 0.00 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.614 ( 0.000 13.920 -3.540) 14.363 1.655 ( 0.000 11.731 -0.177) 11.732 1.828 ( 0.000 3.439 -6.228) 7.115 1.865 ( 0.000 9.053 -4.340) 10.040 1.975 ( 0.000 1.751 1.533) 2.327 2.009 ( 0.000 1.404 -1.278) 1.898 2.035 ( 0.000 1.524 3.167) 3.515 2.133 ( 0.000 1.030 4.257) 4.380 2.220 ( 0.000 2.673 4.436) 5.179 2.230 ( 0.000 5.592 1.356) 5.755 2.237 ( 0.000 0.455 2.525) 2.566 2.289 ( 0.000 0.705 -5.340) 5.386 2.474 ( 0.000 -0.143 -3.491) 3.494 2.533 ( 0.000 4.417 2.976) 5.326 2.579 ( 0.000 1.480 -0.636) 1.611 2.595 ( 0.000 -0.184 -0.107) 0.213 2.599 ( 0.000 -0.371 0.865) 0.941 2.632 ( 0.000 -0.183 2.176) 2.183 2.649 ( 0.000 3.102 0.364) 3.123 2.661 ( 0.000 0.481 0.805) 0.938 2.744 ( 0.000 -0.808 1.115) 1.377 2.754 ( 0.000 -1.759 -5.815) 6.075 2.833 ( 0.000 -1.780 5.616) 5.892 2.919 ( 0.000 3.522 2.666) 4.418 3.010 ( 0.000 2.571 -2.377) 3.502 3.078 ( 0.000 -2.734 1.722) 3.231 3.088 ( 0.000 10.496 -3.767) 11.152 3.172 ( 0.000 11.928 0.519) 11.939 3.257 ( 0.000 0.942 -0.918) 1.316 3.365 ( 0.000 2.498 0.738) 2.605 3.420 ( 0.000 6.719 0.423) 6.733 3.436 ( 0.000 0.521 -0.411) 0.663 3.751 ( 0.000 2.778 -0.214) 2.786 3.840 ( 0.000 11.979 0.601) 11.994 3.843 ( 0.000 8.341 -0.084) 8.341 3.880 ( 0.000 9.295 -4.815) 10.468 4.234 ( 0.000 0.447 2.031) 2.079 4.378 ( 0.000 -1.358 2.160) 2.552 4.393 ( 0.000 -1.396 -1.046) 1.744 4.503 ( 0.000 -1.098 -2.863) 3.066 4.550 ( 0.000 -0.113 0.440) 0.455 4.574 ( 0.000 2.363 0.624) 2.444 4.600 ( 0.000 6.270 1.105) 6.366 4.639 ( 0.000 2.028 1.350) 2.436 4.916 ( 0.000 3.829 0.038) 3.829 4.941 ( 0.000 3.171 -0.323) 3.188 4.986 ( 0.000 2.111 1.376) 2.520 5.137 ( 0.000 1.068 -3.228) 3.400 5.273 ( 0.000 6.449 0.792) 6.497 5.282 ( 0.000 3.836 1.554) 4.139 5.642 ( 0.000 0.577 1.148) 1.285 5.724 ( 0.000 -1.229 -0.700) 1.414 5.735 ( 0.000 -0.703 0.566) 0.902 5.792 ( 0.000 -0.584 -0.799) 0.990 5.827 ( 0.000 0.401 1.546) 1.597 5.895 ( 0.000 0.678 1.124) 1.313 6.005 ( 0.000 -2.278 -1.448) 2.699 6.072 ( 0.000 -0.530 -2.296) 2.356 6.147 ( 0.000 -1.399 0.834) 1.629 6.180 ( 0.000 -0.753 -0.323) 0.819 ======================= Grid point 86 (35/63) ======================= q-point: ( 0.20 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 151 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.532 ( -4.746 12.976 0.668) 13.833 1.688 ( 2.213 12.126 -1.730) 12.447 1.778 ( -5.572 5.359 -1.205) 7.825 1.864 ( -6.201 3.366 -1.369) 7.187 1.912 ( -0.281 6.168 -2.906) 6.824 1.946 ( -0.403 0.892 -2.922) 3.082 2.030 ( -1.053 5.571 0.351) 5.680 2.146 ( 0.415 2.522 1.403) 2.916 2.180 ( -0.727 2.760 3.836) 4.781 2.234 ( 0.638 2.576 -0.355) 2.677 2.330 ( 3.288 -0.379 -1.727) 3.734 2.375 ( 5.867 0.675 0.998) 5.989 2.457 ( -1.952 1.404 -3.754) 4.458 2.525 ( 0.939 0.754 4.654) 4.807 2.563 ( -1.747 1.910 3.816) 4.612 2.572 ( -0.311 0.813 -1.134) 1.429 2.617 ( 0.783 -0.995 0.905) 1.556 2.660 ( 1.655 2.236 0.632) 2.853 2.675 ( 1.638 -0.540 -0.406) 1.772 2.704 ( 3.461 0.354 0.629) 3.536 2.754 ( 1.074 -0.916 0.414) 1.471 2.765 ( 1.427 -0.973 -2.943) 3.412 2.854 ( 1.396 -1.888 3.385) 4.119 2.914 ( -0.593 3.229 2.266) 3.989 3.001 ( -0.841 2.885 -2.652) 4.008 3.057 ( -1.506 -1.361 0.621) 2.123 3.119 ( 1.981 5.098 -3.650) 6.575 3.187 ( 1.351 12.302 0.792) 12.401 3.247 ( -0.440 3.359 -0.159) 3.391 3.364 ( -0.205 3.606 0.924) 3.728 3.422 ( 0.275 5.529 0.211) 5.540 3.435 ( -0.148 1.293 -0.142) 1.309 3.750 ( -0.112 3.413 -0.133) 3.417 3.821 ( -1.693 11.681 0.640) 11.821 3.844 ( 0.070 8.298 -0.271) 8.303 3.872 ( -0.661 9.016 -3.839) 9.821 4.256 ( 1.869 1.191 1.007) 2.434 4.361 ( -1.127 -0.467 -0.147) 1.228 4.393 ( -0.204 -1.340 0.354) 1.401 4.453 ( -2.983 1.423 -0.637) 3.366 4.494 ( -2.610 3.488 1.580) 4.634 4.573 ( -1.993 1.862 -0.567) 2.786 4.654 ( 3.572 -0.355 0.466) 3.620 4.694 ( 4.212 2.498 0.322) 4.907 4.905 ( -1.069 3.667 -0.074) 3.820 4.935 ( -0.601 2.766 0.229) 2.840 4.979 ( -0.257 1.878 1.388) 2.350 5.118 ( -1.913 0.716 -2.537) 3.257 5.272 ( -0.018 6.303 0.703) 6.342 5.278 ( -0.235 4.392 1.239) 4.569 5.639 ( -0.049 0.692 0.876) 1.118 5.705 ( -1.522 -1.317 -0.702) 2.131 5.754 ( 1.643 0.592 0.692) 1.879 5.806 ( 0.889 -0.459 -0.551) 1.143 5.835 ( 0.737 -0.245 1.370) 1.575 5.900 ( 0.365 0.365 1.298) 1.397 5.992 ( -1.003 -1.830 -1.664) 2.669 6.052 ( -1.686 -0.165 -1.997) 2.619 6.153 ( 0.647 -1.674 0.588) 1.889 6.185 ( 0.275 -1.101 -0.406) 1.205 ======================= Grid point 87 (36/63) ======================= q-point: ( 0.40 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 151 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.484 ( 1.168 11.596 3.037) 12.044 1.589 ( -8.217 7.494 2.344) 11.366 1.757 ( 3.515 10.228 -1.101) 10.871 1.812 ( -1.321 5.330 -1.393) 5.666 1.873 ( -0.889 3.932 0.211) 4.037 1.908 ( -3.573 6.406 -3.244) 8.020 2.060 ( 3.202 4.910 -4.930) 7.659 2.122 ( -2.255 3.859 -3.725) 5.818 2.197 ( 1.470 2.013 2.275) 3.375 2.228 ( -1.181 2.180 -0.550) 2.540 2.387 ( 1.763 -0.053 -1.928) 2.613 2.417 ( -1.442 1.183 -2.031) 2.757 2.468 ( 3.280 -0.635 2.967) 4.468 2.520 ( -1.762 -0.115 3.325) 3.765 2.556 ( 0.699 0.312 3.569) 3.650 2.568 ( -0.461 0.554 2.265) 2.377 2.640 ( 1.645 -0.185 1.518) 2.246 2.670 ( -0.660 -0.139 0.154) 0.692 2.722 ( 2.425 0.239 -0.895) 2.596 2.755 ( -0.202 -0.522 0.564) 0.795 2.799 ( 3.142 0.102 1.084) 3.325 2.810 ( 2.114 -0.335 -1.593) 2.668 2.874 ( 0.311 -1.781 1.478) 2.335 2.891 ( -1.431 1.616 1.082) 2.414 2.985 ( 0.028 2.844 -2.066) 3.516 3.015 ( -2.220 0.064 -0.054) 2.222 3.156 ( 1.562 0.955 -4.073) 4.465 3.188 ( -1.298 1.779 -2.996) 3.719 3.286 ( 3.594 12.652 3.213) 13.539 3.347 ( -1.711 7.253 1.911) 7.693 3.428 ( 0.225 4.220 0.201) 4.231 3.432 ( -0.110 2.449 -0.206) 2.460 3.751 ( 0.457 5.911 0.274) 5.935 3.777 ( -1.999 9.870 0.641) 10.090 3.847 ( 0.245 8.284 -1.042) 8.353 3.857 ( -0.665 8.494 -2.183) 8.795 4.301 ( 1.992 3.052 -0.941) 3.764 4.336 ( -1.344 2.927 -1.625) 3.608 4.389 ( 0.110 -0.632 1.219) 1.378 4.404 ( -1.400 0.186 1.262) 1.894 4.468 ( 0.530 3.239 1.078) 3.454 4.513 ( -3.070 1.864 0.364) 3.610 4.729 ( 3.075 -1.004 -0.838) 3.341 4.760 ( 0.992 0.145 -1.331) 1.666 4.885 ( 0.006 3.481 1.135) 3.661 4.910 ( -1.630 2.615 1.633) 3.487 4.996 ( 2.088 1.205 0.245) 2.423 5.059 ( -3.326 0.482 -1.051) 3.521 5.273 ( 0.064 5.919 0.569) 5.946 5.274 ( -0.117 5.309 0.707) 5.358 5.647 ( 0.806 0.603 0.287) 1.047 5.672 ( -1.470 -0.079 -0.307) 1.504 5.790 ( 1.550 0.787 0.636) 1.852 5.813 ( -0.431 0.776 0.341) 0.951 5.862 ( 1.733 -1.519 0.786) 2.435 5.896 ( -1.067 -0.955 1.183) 1.858 5.982 ( 0.532 -0.388 -1.794) 1.911 6.011 ( -1.927 0.156 -1.628) 2.527 6.170 ( 0.858 -1.861 0.077) 2.051 6.185 ( -0.387 -1.613 -0.303) 1.686 ======================= Grid point 90 (37/63) ======================= q-point: ( 0.00 0.42 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.816 ( 0.000 4.525 -3.329) 5.617 1.834 ( 0.000 6.731 -6.289) 9.212 1.901 ( 0.000 3.856 -4.333) 5.800 1.961 ( 0.000 0.885 -4.666) 4.749 2.027 ( 0.000 2.791 1.154) 3.020 2.042 ( 0.000 1.519 2.955) 3.323 2.092 ( 0.000 3.802 2.101) 4.344 2.177 ( 0.000 4.646 2.368) 5.215 2.249 ( 0.000 1.048 1.645) 1.951 2.276 ( 0.000 -2.397 -6.084) 6.539 2.281 ( 0.000 3.474 6.225) 7.129 2.363 ( 0.000 7.134 -0.081) 7.135 2.453 ( 0.000 -2.044 -0.711) 2.164 2.542 ( 0.000 -2.545 -0.028) 2.545 2.582 ( 0.000 -0.832 -1.016) 1.314 2.587 ( 0.000 -1.233 0.318) 1.274 2.610 ( 0.000 2.140 2.196) 3.066 2.640 ( 0.000 -0.141 0.781) 0.793 2.646 ( 0.000 -1.777 1.417) 2.273 2.671 ( 0.000 -0.502 -0.433) 0.662 2.702 ( 0.000 -1.885 -1.936) 2.702 2.724 ( 0.000 -0.605 3.858) 3.906 2.798 ( 0.000 -0.916 5.392) 5.470 2.911 ( 0.000 -4.419 7.535) 8.736 3.052 ( 0.000 2.190 -2.896) 3.630 3.083 ( 0.000 3.387 -3.834) 5.116 3.126 ( 0.000 -0.716 -7.109) 7.145 3.231 ( 0.000 -2.225 -1.956) 2.963 3.418 ( 0.000 2.393 0.313) 2.414 3.449 ( 0.000 0.645 -0.055) 0.647 3.498 ( 0.000 10.629 1.884) 10.795 3.533 ( 0.000 4.357 1.626) 4.651 3.840 ( 0.000 7.205 1.752) 7.415 3.999 ( 0.000 5.471 0.042) 5.471 4.033 ( 0.000 6.780 -0.054) 6.780 4.043 ( 0.000 6.241 -2.081) 6.579 4.253 ( 0.000 1.420 1.739) 2.246 4.345 ( 0.000 -1.363 0.724) 1.543 4.347 ( 0.000 -2.812 -0.192) 2.819 4.440 ( 0.000 -4.036 -1.521) 4.313 4.604 ( 0.000 3.465 -0.786) 3.553 4.610 ( 0.000 1.694 0.178) 1.703 4.673 ( 0.000 1.376 1.714) 2.198 4.698 ( 0.000 2.720 0.139) 2.724 4.993 ( 0.000 3.339 -0.619) 3.396 4.996 ( 0.000 2.077 -0.539) 2.146 5.022 ( 0.000 1.790 0.839) 1.977 5.133 ( 0.000 -1.545 -2.101) 2.608 5.388 ( 0.000 6.508 0.919) 6.572 5.411 ( 0.000 7.126 0.121) 7.127 5.635 ( 0.000 -2.245 0.388) 2.278 5.652 ( 0.000 -5.042 -0.039) 5.042 5.749 ( 0.000 0.901 0.295) 0.948 5.763 ( 0.000 -0.757 0.007) 0.757 5.865 ( 0.000 2.327 0.904) 2.496 5.920 ( 0.000 1.923 1.503) 2.441 5.962 ( 0.000 -1.788 -1.269) 2.193 6.052 ( 0.000 -1.678 -1.959) 2.580 6.105 ( 0.000 -2.021 0.777) 2.166 6.146 ( 0.000 -2.355 -0.515) 2.411 ======================= Grid point 91 (38/63) ======================= q-point: ( 0.20 0.42 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.750 ( -3.701 8.255 -1.749) 9.214 1.836 ( -2.439 4.065 -3.676) 5.998 1.895 ( -0.608 4.506 -2.868) 5.376 1.933 ( -3.250 2.022 0.862) 3.924 1.975 ( -1.780 3.555 -1.567) 4.273 2.019 ( 0.290 2.199 -3.979) 4.556 2.089 ( -0.215 2.195 -0.604) 2.287 2.184 ( -1.503 0.909 -3.427) 3.851 2.270 ( -0.170 5.150 6.973) 8.670 2.292 ( 3.711 3.703 0.415) 5.258 2.312 ( 2.994 -1.184 0.051) 3.220 2.414 ( 1.825 3.207 0.065) 3.690 2.465 ( 0.378 -0.103 -1.406) 1.460 2.497 ( -1.483 -3.295 2.184) 4.222 2.545 ( -2.191 -1.719 3.232) 4.266 2.595 ( -1.703 -0.451 2.193) 2.813 2.605 ( 0.663 0.565 0.569) 1.040 2.649 ( 0.441 -1.304 0.139) 1.384 2.683 ( 1.424 -1.650 -1.107) 2.444 2.688 ( 3.918 -0.462 0.599) 3.990 2.725 ( 1.217 -1.617 -0.039) 2.024 2.748 ( 2.185 -0.116 2.217) 3.115 2.817 ( 1.268 -1.193 3.911) 4.281 2.904 ( -0.875 -3.894 6.120) 7.307 3.051 ( -0.109 2.303 -2.894) 3.700 3.068 ( -1.043 3.385 -4.104) 5.421 3.133 ( 0.565 -0.796 -6.103) 6.181 3.215 ( -1.395 -2.076 -2.310) 3.405 3.428 ( 0.836 2.533 0.444) 2.704 3.456 ( 0.634 0.925 0.015) 1.122 3.493 ( -0.476 8.660 1.614) 8.822 3.521 ( -0.980 3.758 1.364) 4.116 3.859 ( 1.727 8.029 1.852) 8.419 4.000 ( 0.054 5.680 -0.095) 5.681 4.017 ( -1.421 7.201 0.191) 7.342 4.033 ( -0.836 6.214 -1.640) 6.481 4.277 ( 2.099 1.000 1.161) 2.599 4.347 ( 0.516 -1.225 -0.147) 1.337 4.356 ( 0.627 -1.582 0.673) 1.829 4.434 ( -0.881 -2.633 -1.166) 3.012 4.582 ( -1.623 4.102 -0.186) 4.415 4.605 ( -1.126 2.268 0.044) 2.532 4.660 ( 0.286 0.315 1.207) 1.280 4.728 ( 1.569 0.280 -0.529) 1.679 4.977 ( -1.209 2.872 -0.396) 3.141 4.990 ( -0.574 2.763 -0.263) 2.834 5.013 ( -0.552 1.572 0.755) 1.829 5.110 ( -2.004 -1.438 -1.622) 2.951 5.392 ( 0.362 6.698 0.650) 6.739 5.410 ( -0.129 7.108 0.103) 7.110 5.632 ( -0.098 -2.221 0.280) 2.240 5.650 ( -0.247 -4.438 -0.114) 4.446 5.770 ( 1.676 0.848 0.281) 1.899 5.781 ( 1.580 -0.601 0.064) 1.692 5.864 ( -0.255 1.948 0.983) 2.197 5.914 ( -0.814 0.870 1.535) 1.943 5.962 ( 0.346 -0.569 -1.310) 1.469 6.045 ( -0.775 -0.490 -2.033) 2.230 6.101 ( -0.018 -2.956 0.871) 3.082 6.144 ( -0.296 -2.773 -0.530) 2.838 ======================= Grid point 92 (39/63) ======================= q-point: ( 0.40 0.42 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.700 ( -0.449 9.459 0.449) 9.480 1.742 ( -4.243 7.471 0.749) 8.625 1.880 ( -0.219 1.711 -0.374) 1.765 1.892 ( -1.257 2.369 0.454) 2.720 1.976 ( 1.750 5.577 -4.953) 7.661 2.020 ( -1.430 4.184 -5.375) 6.960 2.097 ( 1.622 -0.272 -6.017) 6.238 2.143 ( -2.167 -1.086 -6.584) 7.016 2.283 ( 1.583 5.498 5.804) 8.150 2.323 ( -1.275 6.632 1.491) 6.916 2.377 ( 2.719 -0.805 1.175) 3.069 2.429 ( -1.611 -0.026 -0.450) 1.672 2.444 ( 1.242 -0.802 4.920) 5.137 2.485 ( -1.637 -2.359 3.461) 4.497 2.527 ( 1.057 -3.015 3.540) 4.768 2.557 ( -1.670 -1.794 3.634) 4.384 2.636 ( 1.612 0.442 0.365) 1.711 2.657 ( -0.197 -0.354 0.052) 0.409 2.715 ( 1.662 -1.273 -1.034) 2.335 2.737 ( -0.119 -1.895 -1.005) 2.148 2.776 ( 3.579 -1.255 1.862) 4.225 2.799 ( 2.057 -0.249 1.433) 2.519 2.833 ( 0.120 -2.002 1.748) 2.661 2.868 ( -2.484 -2.862 3.563) 5.202 3.048 ( -0.124 2.848 -3.023) 4.156 3.050 ( -0.477 3.562 -3.452) 4.983 3.149 ( 1.020 -1.334 -4.746) 5.034 3.179 ( -1.714 -1.780 -3.344) 4.158 3.449 ( 1.103 3.255 0.812) 3.532 3.471 ( -0.245 3.593 0.575) 3.647 3.479 ( 0.182 3.153 0.933) 3.293 3.499 ( -1.021 2.586 0.781) 2.888 3.910 ( 2.927 8.931 1.686) 9.548 3.973 ( -2.663 8.300 0.906) 8.764 4.003 ( 0.285 6.077 -0.550) 6.108 4.015 ( -0.774 6.218 -1.067) 6.357 4.333 ( 2.902 0.355 0.035) 2.924 4.362 ( 0.676 -0.830 0.450) 1.161 4.372 ( 0.537 -0.397 0.398) 0.777 4.397 ( -2.376 -0.812 -0.372) 2.538 4.552 ( -0.698 4.356 0.276) 4.420 4.566 ( -1.815 4.150 0.604) 4.570 4.697 ( 2.513 -2.361 -0.514) 3.486 4.739 ( -0.902 -2.409 -1.245) 2.858 4.959 ( -0.083 3.352 0.311) 3.367 4.972 ( -1.003 3.223 0.373) 3.396 5.016 ( 1.054 0.511 0.028) 1.172 5.058 ( -2.610 -0.697 -0.707) 2.793 5.400 ( 0.360 6.953 0.262) 6.968 5.406 ( -0.206 7.069 0.105) 7.073 5.634 ( 0.284 -2.534 0.054) 2.551 5.642 ( -0.406 -3.350 -0.128) 3.377 5.808 ( 1.721 1.020 0.213) 2.011 5.820 ( 1.474 0.265 -0.149) 1.505 5.854 ( -0.247 0.675 1.363) 1.541 5.882 ( -1.968 -0.359 1.164) 2.315 5.983 ( 1.463 0.851 -1.025) 1.978 6.018 ( -1.664 0.839 -1.381) 2.320 6.112 ( 0.865 -3.799 0.180) 3.900 6.131 ( -0.863 -3.465 -0.359) 3.588 ======================= Grid point 95 (40/63) ======================= q-point: ( 0.00 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.870 ( 0.000 -1.296 -4.150) 4.348 1.870 ( 0.000 1.296 -4.150) 4.348 1.964 ( 0.000 -1.738 -4.598) 4.916 1.964 ( 0.000 1.738 -4.598) 4.916 2.050 ( 0.000 -0.588 3.226) 3.279 2.050 ( 0.000 0.588 3.226) 3.279 2.193 ( 0.000 -5.488 -2.196) 5.911 2.193 ( 0.000 5.488 -2.196) 5.911 2.257 ( 0.000 -1.437 -1.166) 1.851 2.257 ( 0.000 1.437 -1.166) 1.851 2.372 ( 0.000 -5.484 5.219) 7.571 2.372 ( 0.000 5.484 5.219) 7.571 2.488 ( 0.000 -4.214 -2.499) 4.899 2.488 ( 0.000 4.214 -2.499) 4.899 2.563 ( 0.000 -0.008 0.150) 0.150 2.563 ( 0.000 0.008 0.150) 0.150 2.622 ( 0.000 -0.129 0.729) 0.740 2.622 ( 0.000 0.129 0.729) 0.740 2.646 ( 0.000 -1.358 -0.363) 1.405 2.646 ( 0.000 1.358 -0.363) 1.405 2.707 ( 0.000 -1.280 4.184) 4.375 2.707 ( 0.000 1.280 4.184) 4.375 2.821 ( 0.000 -3.357 6.889) 7.664 2.821 ( 0.000 3.357 6.889) 7.664 3.096 ( 0.000 -2.008 -5.919) 6.250 3.096 ( 0.000 2.008 -5.919) 6.250 3.164 ( 0.000 -4.107 -2.785) 4.962 3.164 ( 0.000 4.107 -2.785) 4.962 3.450 ( 0.000 -0.729 0.141) 0.743 3.450 ( 0.000 0.729 0.141) 0.743 3.583 ( 0.000 -0.218 1.187) 1.207 3.583 ( 0.000 0.218 1.187) 1.207 4.000 ( 0.000 -5.793 1.531) 5.992 4.000 ( 0.000 5.793 1.531) 5.992 4.104 ( 0.000 -0.292 -0.596) 0.664 4.104 ( 0.000 0.292 -0.596) 0.664 4.292 ( 0.000 -2.447 1.146) 2.702 4.292 ( 0.000 2.447 1.146) 2.702 4.361 ( 0.000 -3.194 -0.745) 3.280 4.361 ( 0.000 3.194 -0.745) 3.280 4.635 ( 0.000 -0.437 -0.095) 0.447 4.635 ( 0.000 0.437 -0.095) 0.447 4.707 ( 0.000 -1.494 0.336) 1.531 4.707 ( 0.000 1.494 0.336) 1.531 5.019 ( 0.000 -0.207 -0.693) 0.723 5.019 ( 0.000 0.207 -0.693) 0.723 5.081 ( 0.000 -3.326 -0.707) 3.400 5.081 ( 0.000 3.326 -0.707) 3.400 5.526 ( 0.000 -6.199 0.303) 6.207 5.526 ( 0.000 6.199 0.303) 6.207 5.548 ( 0.000 -5.196 0.126) 5.197 5.548 ( 0.000 5.196 0.126) 5.197 5.761 ( 0.000 -0.124 0.445) 0.462 5.761 ( 0.000 0.124 0.445) 0.462 5.911 ( 0.000 -2.114 0.181) 2.122 5.911 ( 0.000 2.114 0.181) 2.122 5.992 ( 0.000 -3.678 -0.025) 3.678 5.992 ( 0.000 3.678 -0.025) 3.678 6.102 ( 0.000 -1.559 -0.565) 1.658 6.102 ( 0.000 1.559 -0.565) 1.658 ======================= Grid point 97 (41/63) ======================= q-point: ( 0.20 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.854 ( -1.179 -2.397 -3.007) 4.022 1.854 ( -1.179 2.397 -3.007) 4.022 1.963 ( -2.331 -3.277 -0.359) 4.037 1.963 ( -2.331 3.277 -0.359) 4.037 2.001 ( -0.843 -3.382 -2.616) 4.358 2.001 ( -0.843 3.382 -2.616) 4.358 2.168 ( -1.758 -3.538 -5.276) 6.591 2.168 ( -1.758 3.538 -5.276) 6.591 2.302 ( 2.471 -0.689 3.320) 4.196 2.302 ( 2.471 0.689 3.320) 4.196 2.399 ( 2.388 -4.914 3.804) 6.657 2.399 ( 2.388 4.914 3.804) 6.657 2.469 ( -1.436 -1.133 -0.633) 1.935 2.469 ( -1.436 1.133 -0.633) 1.935 2.552 ( -2.192 -3.119 2.639) 4.637 2.552 ( -2.192 3.119 2.639) 4.637 2.631 ( 1.721 -2.148 0.013) 2.753 2.631 ( 1.721 2.148 0.013) 2.753 2.653 ( 0.840 -1.720 -0.979) 2.150 2.653 ( 0.840 1.720 -0.979) 2.150 2.735 ( 2.203 -1.180 3.385) 4.208 2.735 ( 2.203 1.180 3.385) 4.208 2.829 ( 0.385 -2.574 5.040) 5.672 2.829 ( 0.385 2.574 5.040) 5.672 3.096 ( 0.095 -1.943 -5.489) 5.824 3.096 ( 0.095 1.943 -5.489) 5.824 3.152 ( -1.013 -3.725 -2.950) 4.859 3.152 ( -1.013 3.725 -2.950) 4.859 3.460 ( 0.911 -0.659 0.223) 1.146 3.460 ( 0.911 0.659 0.223) 1.146 3.563 ( -1.663 -0.114 1.101) 1.998 3.563 ( -1.663 0.114 1.101) 1.998 4.013 ( 1.142 -4.883 1.338) 5.190 4.013 ( 1.142 4.883 1.338) 5.190 4.095 ( -0.817 -0.325 -0.496) 1.010 4.095 ( -0.817 0.325 -0.496) 1.010 4.305 ( 1.167 -1.950 1.143) 2.544 4.305 ( 1.167 1.950 1.143) 2.544 4.373 ( 0.789 -2.711 -0.713) 2.912 4.373 ( 0.789 2.711 -0.713) 2.912 4.628 ( -0.429 -1.185 0.044) 1.261 4.628 ( -0.429 1.185 0.044) 1.261 4.697 ( -0.975 -3.079 -0.005) 3.230 4.697 ( -0.975 3.079 -0.005) 3.230 5.011 ( -0.557 -0.603 -0.508) 0.966 5.011 ( -0.557 0.603 -0.508) 0.966 5.065 ( -1.446 -2.949 -0.566) 3.333 5.065 ( -1.446 2.949 -0.566) 3.333 5.531 ( 0.332 -5.577 0.139) 5.588 5.531 ( 0.332 5.577 0.139) 5.588 5.547 ( -0.101 -4.742 0.154) 4.746 5.547 ( -0.101 4.742 0.154) 4.746 5.780 ( 1.708 -0.139 0.447) 1.771 5.780 ( 1.708 0.139 0.447) 1.771 5.901 ( -0.930 -1.684 0.295) 1.946 5.901 ( -0.930 1.684 0.295) 1.946 6.001 ( 0.847 -3.522 -0.145) 3.625 6.001 ( 0.847 3.522 -0.145) 3.625 6.091 ( -0.995 -1.967 -0.534) 2.268 6.091 ( -0.995 1.967 -0.534) 2.268 ======================= Grid point 99 (42/63) ======================= q-point: ( 0.40 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.840 ( 0.352 -3.145 -0.842) 3.274 1.840 ( 0.352 3.145 -0.842) 3.274 1.880 ( -3.357 -2.929 1.080) 4.584 1.880 ( -3.357 2.929 1.080) 4.584 2.044 ( 3.145 -1.465 -7.042) 7.850 2.044 ( 3.145 1.465 -7.042) 7.850 2.114 ( -3.165 -1.595 -7.076) 7.914 2.114 ( -3.165 1.595 -7.076) 7.914 2.356 ( 2.903 -1.424 5.827) 6.664 2.356 ( 2.903 1.424 5.827) 6.664 2.421 ( -2.724 -2.188 4.375) 5.599 2.421 ( -2.724 2.188 4.375) 5.599 2.455 ( 2.017 -3.225 1.957) 4.278 2.455 ( 2.017 3.225 1.957) 4.278 2.497 ( -2.231 -3.179 3.259) 5.070 2.497 ( -2.231 3.179 3.259) 5.070 2.670 ( 1.315 -2.621 -0.616) 2.996 2.670 ( 1.315 2.621 -0.616) 2.996 2.676 ( 0.784 -2.240 -0.797) 2.503 2.676 ( 0.784 2.240 -0.797) 2.503 2.785 ( 2.230 -1.074 2.266) 3.356 2.785 ( 2.230 1.074 2.266) 3.356 2.822 ( -1.132 -1.213 2.735) 3.200 2.822 ( -1.132 1.213 2.735) 3.200 3.104 ( 0.706 -2.088 -4.479) 4.992 3.104 ( 0.706 2.088 -4.479) 4.992 3.126 ( -1.283 -2.827 -3.512) 4.688 3.126 ( -1.283 2.827 -3.512) 4.688 3.487 ( 1.511 -0.589 0.486) 1.694 3.487 ( 1.511 0.589 0.486) 1.694 3.523 ( -1.906 -0.331 0.837) 2.108 3.523 ( -1.906 0.331 0.837) 2.108 4.043 ( 1.488 -2.834 0.740) 3.285 4.043 ( 1.488 2.834 0.740) 3.285 4.072 ( -1.256 -1.013 -0.011) 1.614 4.072 ( -1.256 1.013 -0.011) 1.614 4.339 ( 1.955 -0.800 0.811) 2.262 4.339 ( 1.955 0.800 0.811) 2.262 4.375 ( -0.934 -0.938 -0.076) 1.326 4.375 ( -0.934 0.938 -0.076) 1.326 4.632 ( 1.033 -3.531 -0.155) 3.682 4.632 ( 1.033 3.531 -0.155) 3.682 4.666 ( -1.802 -4.452 -0.416) 4.821 4.666 ( -1.802 4.452 -0.416) 4.821 5.007 ( 0.390 -1.241 -0.248) 1.324 5.007 ( 0.390 1.241 -0.248) 1.324 5.029 ( -1.586 -2.041 -0.306) 2.603 5.029 ( -1.586 2.041 -0.306) 2.603 5.538 ( 0.337 -4.261 -0.003) 4.275 5.538 ( 0.337 4.261 -0.003) 4.275 5.544 ( -0.187 -3.941 0.095) 3.947 5.544 ( -0.187 3.941 0.095) 3.947 5.825 ( 2.289 -0.317 0.453) 2.355 5.825 ( 2.289 0.317 0.453) 2.355 5.871 ( -1.882 -0.856 0.422) 2.110 5.871 ( -1.882 0.856 0.422) 2.110 6.027 ( 1.551 -3.131 -0.319) 3.509 6.027 ( 1.551 3.131 -0.319) 3.509 6.062 ( -1.598 -2.627 -0.447) 3.107 6.062 ( -1.598 2.627 -0.447) 3.107 ======================= Grid point 130 (43/63) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.757 ( 0.000 0.000 18.780) 18.780 0.787 ( 0.000 0.000 19.825) 19.825 1.088 ( 0.000 0.000 -16.372) 16.372 1.134 ( 0.000 0.000 -15.780) 15.780 1.610 ( 0.000 0.000 34.528) 34.528 1.706 ( 0.000 0.000 1.603) 1.603 1.737 ( 0.000 0.000 -1.438) 1.438 1.895 ( 0.000 0.000 2.057) 2.057 1.939 ( 0.000 0.000 -3.417) 3.417 1.976 ( 0.000 0.000 2.084) 2.084 2.006 ( 0.000 0.000 -1.056) 1.056 2.056 ( 0.000 0.000 2.274) 2.274 2.074 ( 0.000 0.000 0.045) 0.045 2.132 ( 0.000 0.000 -15.497) 15.497 2.217 ( 0.000 0.000 2.044) 2.044 2.303 ( 0.000 0.000 -8.425) 8.425 2.308 ( 0.000 0.000 10.650) 10.650 2.374 ( 0.000 0.000 12.329) 12.329 2.493 ( 0.000 0.000 -7.242) 7.242 2.524 ( 0.000 0.000 1.027) 1.027 2.568 ( 0.000 0.000 -3.228) 3.228 2.650 ( 0.000 0.000 -1.207) 1.207 2.665 ( 0.000 0.000 -18.955) 18.955 2.675 ( 0.000 0.000 -1.934) 1.934 2.863 ( 0.000 0.000 2.414) 2.414 2.889 ( 0.000 0.000 0.996) 0.996 2.902 ( 0.000 0.000 -1.645) 1.645 2.921 ( 0.000 0.000 -2.087) 2.087 3.249 ( 0.000 0.000 2.722) 2.722 3.268 ( 0.000 0.000 0.662) 0.662 3.292 ( 0.000 0.000 7.089) 7.089 3.394 ( 0.000 0.000 -1.742) 1.742 3.442 ( 0.000 0.000 2.471) 2.471 3.499 ( 0.000 0.000 -3.639) 3.639 3.615 ( 0.000 0.000 -4.502) 4.502 3.640 ( 0.000 0.000 -4.711) 4.711 3.840 ( 0.000 0.000 0.094) 0.094 3.843 ( 0.000 0.000 -0.214) 0.214 4.361 ( 0.000 0.000 2.435) 2.435 4.382 ( 0.000 0.000 0.330) 0.330 4.546 ( 0.000 0.000 7.058) 7.058 4.645 ( 0.000 0.000 -3.808) 3.808 4.701 ( 0.000 0.000 2.985) 2.985 4.730 ( 0.000 0.000 0.180) 0.180 4.733 ( 0.000 0.000 -0.059) 0.059 4.780 ( 0.000 0.000 -5.402) 5.402 5.022 ( 0.000 0.000 4.914) 4.914 5.089 ( 0.000 0.000 -2.130) 2.130 5.183 ( 0.000 0.000 9.311) 9.311 5.363 ( 0.000 0.000 -9.095) 9.095 5.757 ( 0.000 0.000 3.791) 3.791 5.780 ( 0.000 0.000 0.096) 0.096 5.781 ( 0.000 0.000 -0.056) 0.056 5.800 ( 0.000 0.000 2.260) 2.260 5.842 ( 0.000 0.000 -1.662) 1.662 5.882 ( 0.000 0.000 -2.715) 2.715 6.027 ( 0.000 0.000 0.060) 0.060 6.028 ( 0.000 0.000 -0.093) 0.093 6.057 ( 0.000 0.000 2.706) 2.706 6.116 ( 0.000 0.000 -3.268) 3.268 ======================= Grid point 131 (44/63) ======================= q-point: ( 0.20 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( 6.762 0.000 17.054) 18.345 0.889 ( 11.083 0.000 14.896) 18.566 1.165 ( 6.789 0.000 -14.219) 15.757 1.169 ( 3.818 0.000 -16.535) 16.970 1.639 ( -6.258 0.000 2.644) 6.793 1.691 ( -4.406 0.000 -2.623) 5.128 1.700 ( -7.266 0.000 13.335) 15.186 1.804 ( 9.195 0.000 22.349) 24.166 1.855 ( -9.207 0.000 -6.478) 11.258 1.971 ( -0.352 0.000 1.277) 1.325 1.990 ( -1.063 0.000 -0.731) 1.290 2.047 ( -0.557 0.000 2.455) 2.517 2.067 ( -0.588 0.000 0.147) 0.606 2.177 ( 3.124 0.000 -6.099) 6.852 2.234 ( -0.592 0.000 4.002) 4.046 2.259 ( 2.915 0.000 -0.325) 2.933 2.344 ( 0.622 0.000 5.546) 5.581 2.489 ( 7.746 0.000 -3.878) 8.662 2.557 ( 2.682 0.000 1.037) 2.876 2.567 ( 3.671 0.000 0.894) 3.779 2.596 ( 2.227 0.000 -2.844) 3.612 2.660 ( 1.012 0.000 -0.929) 1.374 2.701 ( 2.922 0.000 -5.436) 6.172 2.704 ( 2.856 0.000 -14.557) 14.834 2.847 ( -3.295 0.000 -0.137) 3.298 2.853 ( -0.796 0.000 2.141) 2.284 2.889 ( -1.160 0.000 -1.565) 1.948 2.891 ( -2.295 0.000 -3.944) 4.563 3.143 ( -6.725 0.000 5.894) 8.942 3.216 ( -2.295 0.000 0.591) 2.370 3.265 ( -7.152 0.000 1.493) 7.306 3.352 ( -6.122 0.000 -6.131) 8.664 3.458 ( 3.431 0.000 0.895) 3.546 3.509 ( 5.471 0.000 -3.579) 6.537 3.683 ( 3.639 0.000 -0.390) 3.660 3.717 ( 4.080 0.000 -3.100) 5.124 3.843 ( 0.214 0.000 0.071) 0.225 3.845 ( 0.163 0.000 -0.179) 0.242 4.269 ( -5.656 0.000 4.344) 7.131 4.350 ( -5.795 0.000 -4.022) 7.054 4.526 ( -0.957 0.000 2.709) 2.873 4.538 ( -0.938 0.000 1.275) 1.582 4.731 ( 0.019 0.000 0.158) 0.159 4.732 ( -0.020 0.000 -0.037) 0.042 4.849 ( 6.007 0.000 0.510) 6.028 4.870 ( 6.115 0.000 -1.159) 6.224 5.022 ( 0.107 0.000 4.511) 4.512 5.074 ( -1.007 0.000 -0.426) 1.094 5.221 ( 3.180 0.000 6.281) 7.040 5.357 ( -0.464 0.000 -6.836) 6.851 5.733 ( -1.904 0.000 4.016) 4.444 5.780 ( 0.024 0.000 0.079) 0.083 5.781 ( -0.005 0.000 -0.038) 0.038 5.794 ( -3.716 0.000 -1.821) 4.139 5.811 ( 0.227 0.000 2.938) 2.946 5.860 ( -1.391 0.000 -1.614) 2.131 6.026 ( -0.021 0.000 0.046) 0.051 6.028 ( -0.045 0.000 -0.081) 0.093 6.037 ( -1.209 0.000 1.989) 2.327 6.092 ( -2.078 0.000 -3.231) 3.842 ======================= Grid point 132 (45/63) ======================= q-point: ( 0.40 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( 13.629 0.000 10.672) 17.310 1.165 ( 13.686 0.000 9.047) 16.406 1.291 ( 3.604 0.000 -9.831) 10.471 1.341 ( 7.714 0.000 -8.814) 11.713 1.448 ( -8.461 0.000 4.697) 9.677 1.454 ( -9.563 0.000 4.165) 10.431 1.552 ( -8.270 0.000 -5.550) 9.959 1.603 ( -12.736 0.000 -9.563) 15.926 1.967 ( 0.019 0.000 0.403) 0.403 1.973 ( -0.555 0.000 -0.257) 0.612 2.042 ( 0.176 0.000 2.041) 2.049 2.053 ( -0.691 0.000 0.886) 1.124 2.128 ( 14.230 0.000 17.641) 22.665 2.223 ( 0.806 0.000 6.070) 6.124 2.264 ( 3.528 0.000 10.496) 11.074 2.312 ( 2.000 0.000 -2.540) 3.233 2.355 ( 0.156 0.000 1.804) 1.811 2.504 ( -9.665 0.000 13.923) 16.948 2.616 ( 2.343 0.000 0.500) 2.396 2.635 ( 0.768 0.000 -1.386) 1.584 2.636 ( 4.177 0.000 -5.413) 6.837 2.684 ( 0.248 0.000 -0.372) 0.447 2.742 ( 0.050 0.000 -9.804) 9.804 2.763 ( -2.039 0.000 -7.589) 7.858 2.815 ( 7.090 0.000 -5.653) 9.067 2.840 ( -0.053 0.000 0.846) 0.847 2.858 ( -1.488 0.000 -0.962) 1.772 2.903 ( 2.265 0.000 -10.479) 10.721 3.016 ( -3.770 0.000 2.821) 4.708 3.089 ( -7.606 0.000 -3.298) 8.290 3.187 ( -0.699 0.000 1.178) 1.369 3.223 ( -4.502 0.000 -3.597) 5.763 3.560 ( 4.303 0.000 -1.365) 4.514 3.591 ( 1.629 0.000 -4.595) 4.875 3.738 ( 1.615 0.000 1.023) 1.912 3.761 ( 0.003 0.000 -1.508) 1.508 3.848 ( 0.158 0.000 0.002) 0.158 3.848 ( 0.074 0.000 -0.093) 0.119 4.182 ( -1.743 0.000 1.600) 2.365 4.213 ( -4.822 0.000 -1.541) 5.062 4.537 ( 0.929 0.000 0.917) 1.305 4.543 ( 0.330 0.000 0.169) 0.371 4.731 ( 0.033 0.000 0.099) 0.105 4.732 ( -0.033 0.000 0.024) 0.041 4.939 ( 2.523 0.000 3.092) 3.990 4.955 ( 1.326 0.000 2.227) 2.591 5.031 ( 0.940 0.000 1.559) 1.820 5.054 ( -0.921 0.000 -0.049) 0.922 5.297 ( 3.309 0.000 2.698) 4.269 5.343 ( -1.083 0.000 -1.662) 1.984 5.693 ( -1.198 0.000 2.674) 2.930 5.709 ( -2.904 0.000 1.431) 3.237 5.781 ( 0.025 0.000 0.043) 0.049 5.781 ( -0.013 0.000 0.001) 0.013 5.823 ( 0.622 0.000 0.571) 0.844 5.837 ( -0.755 0.000 -0.632) 0.985 6.023 ( 0.100 0.000 -0.302) 0.318 6.026 ( 0.002 0.000 0.006) 0.007 6.027 ( -0.042 0.000 -0.044) 0.061 6.045 ( -1.870 0.000 -2.292) 2.959 ======================= Grid point 135 (46/63) ======================= q-point: ( 0.00 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( 0.000 10.005 16.096) 18.952 0.922 ( 0.000 13.023 16.093) 20.703 1.193 ( 0.000 5.791 -14.805) 15.897 1.214 ( 0.000 10.678 -14.748) 18.208 1.723 ( 0.000 11.464 24.344) 26.908 1.823 ( 0.000 10.153 7.049) 12.360 1.831 ( 0.000 7.864 -1.731) 8.052 1.894 ( 0.000 0.522 1.896) 1.966 1.929 ( 0.000 0.218 -2.772) 2.780 2.046 ( 0.000 6.109 0.619) 6.141 2.051 ( 0.000 3.078 0.473) 3.114 2.101 ( 0.000 3.755 -0.656) 3.812 2.129 ( 0.000 4.741 0.632) 4.783 2.201 ( 0.000 6.764 -8.441) 10.817 2.224 ( 0.000 0.829 3.450) 3.549 2.319 ( 0.000 2.440 8.180) 8.536 2.325 ( 0.000 2.546 -9.069) 9.420 2.384 ( 0.000 1.471 11.032) 11.130 2.476 ( 0.000 -0.139 -6.709) 6.710 2.559 ( 0.000 2.049 -1.864) 2.770 2.618 ( 0.000 3.545 -1.401) 3.812 2.641 ( 0.000 -0.917 -2.643) 2.798 2.675 ( 0.000 1.194 -1.906) 2.249 2.716 ( 0.000 5.504 -14.705) 15.701 2.867 ( 0.000 0.156 1.940) 1.946 2.884 ( 0.000 -0.456 0.720) 0.853 2.903 ( 0.000 -0.049 -2.298) 2.298 2.924 ( 0.000 0.349 -2.553) 2.576 3.218 ( 0.000 -2.138 2.397) 3.212 3.238 ( 0.000 -2.411 0.437) 2.450 3.340 ( 0.000 4.665 7.019) 8.428 3.416 ( 0.000 0.538 1.213) 1.327 3.438 ( 0.000 1.308 0.435) 1.378 3.475 ( 0.000 -1.889 -2.649) 3.253 3.611 ( 0.000 -0.115 -4.621) 4.622 3.632 ( 0.000 -0.433 -4.609) 4.629 3.961 ( 0.000 10.473 1.778) 10.623 4.015 ( 0.000 13.172 -4.461) 13.907 4.354 ( 0.000 -0.690 2.663) 2.751 4.381 ( 0.000 -0.099 -0.009) 0.099 4.542 ( 0.000 -0.502 6.578) 6.597 4.631 ( 0.000 -1.449 -3.352) 3.652 4.655 ( 0.000 -2.748 1.614) 3.187 4.690 ( 0.000 -2.593 -1.862) 3.192 4.773 ( 0.000 2.273 1.320) 2.629 4.813 ( 0.000 1.961 -3.052) 3.628 5.009 ( 0.000 -1.082 4.578) 4.704 5.069 ( 0.000 -1.629 -1.688) 2.346 5.168 ( 0.000 -1.067 7.627) 7.702 5.305 ( 0.000 -4.516 -5.725) 7.292 5.735 ( 0.000 -1.674 3.406) 3.795 5.767 ( 0.000 -1.581 0.939) 1.839 5.782 ( 0.000 -0.227 2.352) 2.363 5.810 ( 0.000 1.672 0.734) 1.826 5.829 ( 0.000 -1.203 -1.557) 1.967 5.867 ( 0.000 -0.549 -2.821) 2.874 6.034 ( 0.000 -0.541 1.466) 1.563 6.058 ( 0.000 2.256 -0.400) 2.292 6.066 ( 0.000 2.311 0.405) 2.347 6.096 ( 0.000 -1.417 -2.953) 3.275 ======================= Grid point 136 (47/63) ======================= q-point: ( 0.20 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( 4.122 7.711 15.900) 18.146 1.041 ( 8.724 10.846 13.022) 19.061 1.215 ( 3.301 5.694 -15.587) 16.920 1.291 ( 6.234 9.578 -12.532) 16.960 1.702 ( -10.074 3.382 3.568) 11.210 1.712 ( -9.071 3.406 3.405) 10.270 1.792 ( -4.203 8.081 -0.064) 9.109 1.850 ( -4.145 1.897 -2.428) 5.164 1.922 ( 8.122 10.708 19.295) 23.514 2.051 ( 0.174 6.428 1.407) 6.582 2.061 ( 0.465 6.518 0.396) 6.547 2.110 ( 0.475 5.116 1.365) 5.316 2.142 ( 0.490 6.460 0.272) 6.484 2.229 ( 1.102 3.530 1.331) 3.930 2.242 ( 1.034 2.399 1.095) 2.833 2.267 ( 1.717 2.240 -1.053) 3.013 2.343 ( -0.311 0.838 4.763) 4.846 2.472 ( 6.350 -0.275 -4.933) 8.046 2.557 ( 4.072 0.471 0.710) 4.160 2.594 ( 2.867 1.356 1.069) 3.347 2.634 ( 1.404 1.979 -1.312) 2.759 2.664 ( 1.836 0.486 -2.966) 3.522 2.688 ( 1.429 0.525 -3.219) 3.561 2.746 ( 2.489 4.882 -14.353) 15.363 2.818 ( -3.509 -1.405 0.108) 3.781 2.832 ( -2.699 -0.227 -1.850) 3.280 2.935 ( 1.565 2.099 -0.773) 2.730 2.949 ( 1.960 3.376 -2.013) 4.392 3.154 ( -6.170 1.032 4.683) 7.814 3.206 ( -2.091 -0.739 0.375) 2.249 3.256 ( -7.500 0.011 3.108) 8.118 3.357 ( -5.994 0.710 -5.511) 8.174 3.453 ( 2.964 -0.119 1.452) 3.303 3.507 ( 4.499 0.279 -3.030) 5.431 3.657 ( 2.844 -1.552 0.093) 3.241 3.700 ( 3.501 -1.306 -3.255) 4.956 3.961 ( -0.040 10.074 1.325) 10.160 4.004 ( -1.035 12.085 -3.649) 12.666 4.269 ( -5.217 0.121 4.284) 6.752 4.350 ( -5.294 -0.006 -3.968) 6.616 4.513 ( -0.961 -1.144 2.691) 3.078 4.531 ( -1.215 -0.664 0.859) 1.629 4.719 ( 1.594 -1.087 0.724) 2.061 4.730 ( 0.676 -0.385 -0.224) 0.810 4.849 ( 4.598 -0.106 0.646) 4.644 4.868 ( 5.049 -0.113 -1.031) 5.155 5.006 ( -0.207 -1.340 4.163) 4.378 5.057 ( -0.907 -1.409 -0.847) 1.877 5.199 ( 2.609 -1.782 5.648) 6.471 5.303 ( -0.141 -4.252 -4.122) 5.923 5.709 ( -1.891 -1.638 3.216) 4.075 5.741 ( -2.603 -2.025 0.663) 3.364 5.790 ( 0.692 -0.299 1.667) 1.829 5.814 ( 0.363 1.493 0.123) 1.542 5.822 ( -0.395 0.533 -0.303) 0.730 5.857 ( -0.754 0.370 -1.847) 2.029 6.006 ( -1.674 -0.779 1.015) 2.107 6.040 ( -1.604 0.180 -1.788) 2.409 6.079 ( 0.602 2.769 0.164) 2.838 6.092 ( -0.180 1.013 -1.510) 1.828 ======================= Grid point 137 (48/63) ======================= q-point: ( 0.40 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( 11.932 3.070 10.333) 16.080 1.238 ( 7.682 4.499 2.693) 9.301 1.332 ( 3.327 5.267 -1.341) 6.372 1.448 ( 3.390 4.548 -5.400) 7.831 1.468 ( -1.926 5.015 -0.591) 5.404 1.502 ( -8.843 5.798 1.675) 10.707 1.649 ( -10.296 6.033 -6.093) 13.399 1.656 ( -8.495 6.578 -4.797) 11.766 2.053 ( 0.207 7.603 0.826) 7.651 2.059 ( -0.278 7.720 0.133) 7.726 2.121 ( 0.543 6.620 1.490) 6.808 2.132 ( -0.109 7.052 0.694) 7.087 2.196 ( 8.324 5.697 12.003) 15.679 2.250 ( 0.597 2.831 6.499) 7.114 2.293 ( 4.347 2.644 10.948) 12.072 2.324 ( 3.976 3.379 -2.882) 5.961 2.350 ( 0.875 0.669 3.234) 3.416 2.525 ( -6.083 2.387 7.823) 10.193 2.594 ( 2.738 0.328 -4.052) 4.902 2.643 ( -0.228 -0.357 -0.363) 0.558 2.665 ( 1.725 0.959 -0.402) 2.014 2.687 ( 0.045 0.905 -0.882) 1.264 2.717 ( -0.374 -1.319 -4.954) 5.140 2.738 ( -1.745 -0.838 -2.173) 2.911 2.818 ( 4.502 2.024 -4.590) 6.740 2.872 ( 6.974 2.922 -9.610) 12.228 2.950 ( -5.216 6.474 0.885) 8.361 2.985 ( 1.909 5.384 -3.048) 6.475 3.021 ( -1.674 1.111 1.169) 2.325 3.082 ( -7.135 -0.366 -2.671) 7.627 3.178 ( -0.865 -0.600 0.922) 1.399 3.225 ( -5.219 0.626 -5.065) 7.299 3.543 ( 3.997 -1.260 -0.763) 4.260 3.576 ( 1.275 -1.174 -4.209) 4.552 3.706 ( 1.833 -2.032 1.573) 3.157 3.736 ( -0.304 -1.891 -1.538) 2.456 3.960 ( 0.081 9.049 0.154) 9.051 3.975 ( -1.368 9.661 -1.551) 9.879 4.193 ( -1.219 1.362 1.818) 2.578 4.227 ( -4.333 1.543 -1.534) 4.849 4.522 ( 0.809 -1.312 0.858) 1.764 4.529 ( 0.141 -1.277 0.100) 1.289 4.735 ( 0.244 0.281 0.164) 0.407 4.736 ( 0.110 0.297 0.074) 0.325 4.925 ( 2.396 -1.325 3.134) 4.161 4.944 ( 1.033 -1.047 2.068) 2.537 5.011 ( 0.982 -1.692 1.115) 2.251 5.036 ( -1.067 -1.501 -0.592) 1.935 5.261 ( 2.712 -2.975 2.813) 4.911 5.297 ( -0.663 -3.751 -0.501) 3.842 5.672 ( -1.065 -1.348 1.938) 2.590 5.683 ( -2.091 -1.516 1.047) 2.787 5.803 ( 0.492 0.596 0.445) 0.892 5.812 ( -0.400 1.056 -0.526) 1.246 5.829 ( 0.707 1.580 0.984) 1.991 5.843 ( -0.589 1.422 -0.164) 1.548 5.983 ( -0.211 -1.527 -0.705) 1.695 6.001 ( -1.705 -1.375 -2.177) 3.088 6.088 ( 0.225 3.326 -0.100) 3.335 6.090 ( -0.073 3.026 -0.427) 3.057 ======================= Grid point 140 (49/63) ======================= q-point: ( 0.00 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( 0.000 14.215 9.846) 17.292 1.178 ( 0.000 11.905 13.302) 17.852 1.350 ( 0.000 9.348 -11.136) 14.540 1.429 ( 0.000 9.391 -12.839) 15.907 1.903 ( 0.000 1.419 0.630) 1.552 1.912 ( 0.000 1.029 -1.526) 1.840 1.984 ( 0.000 10.165 2.991) 10.595 2.032 ( 0.000 7.938 -2.325) 8.272 2.063 ( 0.000 5.125 6.133) 7.992 2.144 ( 0.000 3.169 -3.600) 4.796 2.159 ( 0.000 15.456 13.243) 20.353 2.216 ( 0.000 3.459 6.141) 7.049 2.244 ( 0.000 9.435 -1.067) 9.495 2.258 ( 0.000 3.435 6.677) 7.509 2.341 ( 0.000 5.093 -1.965) 5.459 2.412 ( 0.000 5.425 4.267) 6.902 2.422 ( 0.000 7.351 -6.762) 9.987 2.473 ( 0.000 7.823 5.286) 9.441 2.519 ( 0.000 4.476 -5.812) 7.336 2.606 ( 0.000 3.047 -3.978) 5.011 2.630 ( 0.000 -0.114 -1.543) 1.548 2.649 ( 0.000 0.584 -1.346) 1.467 2.763 ( 0.000 5.954 1.200) 6.073 2.843 ( 0.000 3.779 -1.276) 3.989 2.878 ( 0.000 0.235 -0.605) 0.649 2.897 ( 0.000 6.487 -7.985) 10.288 2.897 ( 0.000 -0.288 -2.591) 2.607 2.947 ( 0.000 2.087 -4.245) 4.730 3.187 ( 0.000 -0.719 0.841) 1.106 3.191 ( 0.000 -2.037 0.659) 2.141 3.394 ( 0.000 -1.455 2.337) 2.753 3.435 ( 0.000 -1.794 -1.903) 2.615 3.463 ( 0.000 7.338 5.597) 9.229 3.515 ( 0.000 5.035 0.853) 5.107 3.622 ( 0.000 1.581 -4.373) 4.650 3.632 ( 0.000 0.686 -3.962) 4.021 4.196 ( 0.000 11.667 3.209) 12.100 4.269 ( 0.000 11.186 -4.867) 12.199 4.337 ( 0.000 -0.732 2.888) 2.979 4.379 ( 0.000 -0.138 -1.031) 1.040 4.522 ( 0.000 -1.458 5.003) 5.212 4.589 ( 0.000 -2.469 -2.669) 3.636 4.609 ( 0.000 -1.619 1.579) 2.262 4.644 ( 0.000 -2.024 -1.982) 2.833 4.814 ( 0.000 1.948 1.454) 2.431 4.845 ( 0.000 1.384 -1.574) 2.096 4.989 ( 0.000 -0.651 3.793) 3.848 5.042 ( 0.000 -0.743 -1.786) 1.934 5.161 ( 0.000 0.778 4.608) 4.674 5.236 ( 0.000 -1.679 -2.448) 2.969 5.703 ( 0.000 -1.410 2.886) 3.212 5.737 ( 0.000 -1.182 0.152) 1.192 5.777 ( 0.000 -0.029 2.323) 2.323 5.799 ( 0.000 -1.637 -1.059) 1.950 5.851 ( 0.000 2.026 0.242) 2.040 5.865 ( 0.000 -0.036 -1.560) 1.560 6.028 ( 0.000 0.066 -0.319) 0.325 6.050 ( 0.000 -1.714 -2.515) 3.043 6.121 ( 0.000 2.675 0.226) 2.685 6.124 ( 0.000 2.779 -0.093) 2.780 ======================= Grid point 141 (50/63) ======================= q-point: ( 0.20 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 151 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( 0.388 12.637 12.032) 17.453 1.261 ( 5.626 10.917 9.994) 15.834 1.365 ( 2.116 8.589 -11.131) 14.217 1.481 ( 4.419 8.170 -11.002) 14.398 1.747 ( -10.717 2.925 2.931) 11.489 1.799 ( -8.592 3.565 -1.554) 9.431 1.915 ( -5.802 4.870 1.252) 7.678 1.969 ( -5.611 6.756 -3.855) 9.591 2.144 ( 3.861 4.197 2.015) 6.048 2.187 ( 2.601 4.939 -1.886) 5.893 2.200 ( -0.340 3.991 5.453) 6.766 2.245 ( 3.267 8.727 9.549) 13.342 2.274 ( 6.440 12.879 5.795) 15.522 2.302 ( 2.367 9.061 2.335) 9.652 2.373 ( 2.189 4.839 -2.870) 6.037 2.379 ( -2.222 5.590 6.133) 8.591 2.421 ( 1.053 9.855 -0.433) 9.920 2.520 ( 4.418 5.542 -2.050) 7.378 2.594 ( 3.843 2.977 -0.496) 4.886 2.623 ( 1.705 2.351 -1.766) 3.400 2.637 ( 1.133 -0.532 -3.150) 3.389 2.662 ( 1.101 0.327 -2.565) 2.811 2.767 ( 0.008 5.114 1.712) 5.393 2.806 ( -2.722 1.489 1.441) 3.421 2.855 ( -1.392 2.552 -2.320) 3.719 2.898 ( 1.719 8.313 -11.205) 14.058 2.952 ( 3.227 -0.139 0.699) 3.305 2.999 ( 4.180 2.377 -4.545) 6.617 3.168 ( -1.825 0.413 1.174) 2.209 3.185 ( -1.760 -1.229 -0.286) 2.166 3.293 ( -7.326 2.845 4.516) 9.064 3.377 ( -4.628 0.927 -3.981) 6.175 3.476 ( 1.621 3.331 3.001) 4.767 3.542 ( 1.523 3.510 -2.528) 4.586 3.637 ( 1.683 0.060 -0.320) 1.714 3.677 ( 2.280 -0.599 -2.889) 3.729 4.182 ( -1.894 10.453 1.746) 10.766 4.223 ( -3.360 7.241 -2.097) 8.253 4.287 ( -3.300 3.032 2.603) 5.183 4.359 ( -2.745 1.608 -3.768) 4.931 4.486 ( -0.912 -1.464 2.660) 3.171 4.514 ( -1.772 -1.024 -0.084) 2.048 4.691 ( 3.799 -1.499 1.323) 4.293 4.712 ( 2.318 -1.443 -0.645) 2.806 4.846 ( 2.159 0.034 1.298) 2.520 4.869 ( 2.737 0.338 -0.791) 2.869 4.984 ( -0.376 -0.534 3.253) 3.318 5.033 ( -0.780 -0.637 -1.692) 1.969 5.175 ( 1.255 -0.064 4.009) 4.201 5.235 ( -0.051 -1.839 -1.680) 2.491 5.680 ( -1.620 -1.187 2.491) 3.199 5.712 ( -2.388 -0.946 -0.396) 2.599 5.780 ( 0.892 -0.405 2.254) 2.458 5.811 ( 0.424 -0.776 -0.838) 1.218 5.857 ( 0.625 1.920 0.461) 2.071 5.872 ( 0.601 0.691 -1.104) 1.435 6.000 ( -2.059 0.172 -0.297) 2.087 6.023 ( -2.141 -1.263 -2.461) 3.498 6.134 ( 0.842 2.438 0.107) 2.582 6.137 ( 0.850 2.637 -0.269) 2.783 ======================= Grid point 142 (51/63) ======================= q-point: ( 0.40 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 151 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( 7.230 7.978 9.256) 14.198 1.347 ( -0.633 6.438 -2.644) 6.989 1.444 ( 2.404 5.692 5.210) 8.082 1.529 ( -3.284 5.051 -1.341) 6.173 1.592 ( 1.064 6.926 -0.698) 7.042 1.675 ( 1.944 8.654 -4.802) 10.086 1.751 ( -8.904 4.793 -0.615) 10.131 1.817 ( -7.716 7.238 -5.215) 11.795 2.187 ( 0.886 3.094 2.805) 4.269 2.196 ( -0.089 2.856 3.789) 4.746 2.231 ( 1.755 4.924 -2.063) 5.620 2.268 ( -1.446 6.655 -2.983) 7.435 2.328 ( 1.684 7.635 5.662) 9.653 2.352 ( -0.511 7.170 6.422) 9.639 2.414 ( 1.794 6.704 0.402) 6.952 2.415 ( 1.659 9.108 -0.565) 9.275 2.520 ( 7.835 13.024 4.922) 15.976 2.582 ( 1.237 4.050 -0.993) 4.349 2.648 ( 1.525 1.005 1.540) 2.389 2.665 ( 0.838 -0.351 -1.866) 2.076 2.677 ( 1.809 4.937 -0.565) 5.288 2.682 ( 0.376 2.343 -1.395) 2.753 2.744 ( -1.618 2.577 0.445) 3.075 2.751 ( -2.735 2.808 -0.139) 3.922 2.874 ( 4.398 3.248 0.509) 5.491 2.964 ( 4.789 5.057 -7.414) 10.172 3.010 ( -2.694 0.374 3.877) 4.735 3.072 ( -2.695 4.013 2.055) 5.253 3.081 ( -1.117 1.110 -2.955) 3.348 3.119 ( -0.275 5.770 -2.393) 6.252 3.185 ( -1.387 2.132 0.282) 2.559 3.265 ( -5.617 3.317 -6.274) 9.051 3.530 ( 2.868 0.614 -0.403) 2.961 3.564 ( 0.045 0.606 -3.810) 3.858 3.672 ( 1.532 -0.915 1.430) 2.287 3.698 ( -0.433 -1.408 -1.124) 1.853 4.128 ( -1.651 6.021 0.118) 6.244 4.145 ( -3.202 5.970 -1.688) 6.981 4.259 ( 0.693 5.896 2.372) 6.393 4.296 ( -2.531 5.790 -1.293) 6.450 4.490 ( 0.557 -1.812 0.664) 2.008 4.498 ( -0.279 -1.690 -0.073) 1.715 4.737 ( 0.648 -0.170 0.053) 0.672 4.738 ( 0.597 -0.161 0.001) 0.618 4.895 ( 2.261 -1.335 3.113) 4.072 4.920 ( 0.601 -1.095 1.299) 1.802 4.983 ( 0.775 -0.744 0.631) 1.246 5.010 ( -1.305 -0.742 -1.385) 2.043 5.208 ( 1.546 -1.654 2.444) 3.331 5.231 ( -0.529 -2.209 0.278) 2.289 5.652 ( -0.656 -0.620 1.288) 1.573 5.663 ( -1.681 -0.465 0.203) 1.756 5.801 ( 0.888 -0.171 1.222) 1.520 5.813 ( -0.220 -0.182 0.093) 0.300 5.876 ( 0.980 2.212 0.528) 2.477 5.885 ( 0.339 1.930 -0.262) 1.977 5.962 ( -0.985 -0.557 -1.158) 1.619 5.976 ( -1.943 -1.091 -2.307) 3.207 6.148 ( 0.425 2.550 -0.063) 2.586 6.150 ( 0.270 2.629 -0.260) 2.656 ======================= Grid point 145 (52/63) ======================= q-point: ( 0.00 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( 0.000 10.431 7.983) 13.135 1.434 ( 0.000 13.684 5.186) 14.634 1.555 ( 0.000 10.847 -7.229) 13.036 1.580 ( 0.000 6.173 -10.185) 11.909 1.942 ( 0.000 2.469 -0.286) 2.486 1.944 ( 0.000 2.419 -0.944) 2.597 2.080 ( 0.000 1.228 3.073) 3.310 2.138 ( 0.000 2.527 -3.384) 4.223 2.142 ( 0.000 4.139 3.771) 5.599 2.215 ( 0.000 3.603 -3.572) 5.073 2.239 ( 0.000 1.416 5.374) 5.557 2.318 ( 0.000 2.539 10.120) 10.434 2.350 ( 0.000 1.666 -6.185) 6.406 2.461 ( 0.000 6.092 -2.415) 6.553 2.509 ( 0.000 6.262 1.365) 6.409 2.535 ( 0.000 3.327 -1.500) 3.650 2.551 ( 0.000 10.517 4.136) 11.301 2.619 ( 0.000 4.273 -3.363) 5.438 2.632 ( 0.000 0.234 0.029) 0.236 2.650 ( 0.000 6.411 3.690) 7.398 2.667 ( 0.000 4.590 -1.546) 4.843 2.676 ( 0.000 3.181 1.604) 3.562 2.885 ( 0.000 3.018 0.903) 3.150 2.890 ( 0.000 1.438 -0.727) 1.612 2.913 ( 0.000 3.930 2.712) 4.775 2.920 ( 0.000 7.417 5.704) 9.357 2.993 ( 0.000 2.406 -4.632) 5.219 3.115 ( 0.000 13.027 -11.745) 17.540 3.163 ( 0.000 -0.597 1.677) 1.780 3.195 ( 0.000 1.276 -1.847) 2.245 3.374 ( 0.000 -0.215 2.220) 2.230 3.412 ( 0.000 -0.365 -1.671) 1.710 3.630 ( 0.000 6.538 -0.102) 6.538 3.630 ( 0.000 9.076 2.223) 9.344 3.673 ( 0.000 3.855 -1.731) 4.226 3.692 ( 0.000 5.794 -2.186) 6.192 4.306 ( 0.000 -0.450 4.494) 4.516 4.373 ( 0.000 -0.334 -2.360) 2.384 4.408 ( 0.000 5.334 0.865) 5.404 4.437 ( 0.000 4.350 -2.195) 4.873 4.504 ( 0.000 1.695 3.672) 4.045 4.558 ( 0.000 0.276 -2.153) 2.171 4.590 ( 0.000 -0.354 1.176) 1.228 4.608 ( 0.000 -1.056 -1.049) 1.489 4.859 ( 0.000 2.679 1.136) 2.910 4.879 ( 0.000 2.199 -0.690) 2.305 4.993 ( 0.000 1.072 2.901) 3.092 5.046 ( 0.000 1.133 -2.787) 3.009 5.203 ( 0.000 3.277 2.476) 4.108 5.239 ( 0.000 1.748 -1.013) 2.020 5.679 ( 0.000 -0.852 2.463) 2.607 5.719 ( 0.000 -0.797 -1.215) 1.453 5.770 ( 0.000 -1.136 0.521) 1.249 5.781 ( 0.000 0.235 0.150) 0.279 5.861 ( 0.000 -0.228 1.069) 1.093 5.884 ( 0.000 1.265 -0.507) 1.363 6.019 ( 0.000 -1.504 -0.945) 1.776 6.031 ( 0.000 0.016 -1.895) 1.895 6.161 ( 0.000 1.093 0.421) 1.171 6.168 ( 0.000 1.317 -0.287) 1.348 ======================= Grid point 146 (53/63) ======================= q-point: ( 0.20 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( -1.441 11.754 9.083) 14.924 1.479 ( 3.857 10.548 5.351) 12.440 1.548 ( -1.039 9.572 -8.277) 12.698 1.613 ( 2.629 5.489 -9.327) 11.137 1.825 ( -7.574 4.866 2.897) 9.457 1.882 ( -4.475 4.855 -2.843) 7.189 1.985 ( -7.242 1.874 3.866) 8.421 2.061 ( -4.453 2.969 -3.413) 6.348 2.192 ( 1.729 1.664 1.893) 3.057 2.234 ( 0.402 1.995 0.036) 2.036 2.280 ( 0.708 3.796 3.992) 5.554 2.354 ( 5.731 3.551 0.361) 6.752 2.386 ( -0.174 0.331 -0.328) 0.498 2.455 ( 1.084 4.802 -3.769) 6.200 2.523 ( 1.083 5.933 2.686) 6.602 2.576 ( 1.699 7.133 -0.521) 7.351 2.585 ( 3.585 5.420 4.087) 7.677 2.625 ( -0.024 0.997 -2.515) 2.705 2.636 ( 1.037 2.236 0.002) 2.465 2.681 ( 2.428 1.562 -2.262) 3.667 2.697 ( 3.304 7.829 2.843) 8.961 2.713 ( 2.772 5.664 0.345) 6.316 2.862 ( -1.733 3.126 0.934) 3.694 2.885 ( -0.440 5.151 0.188) 5.173 2.920 ( 0.529 4.098 2.644) 4.905 2.956 ( 2.681 3.232 5.686) 7.069 3.006 ( 1.668 3.578 -4.081) 5.679 3.124 ( 0.349 6.849 -7.038) 9.827 3.161 ( -0.442 0.786 0.783) 1.194 3.205 ( 1.136 4.437 -4.450) 6.386 3.342 ( -2.622 2.248 2.829) 4.465 3.393 ( -1.767 0.946 -2.410) 3.135 3.604 ( -1.213 8.801 1.653) 9.037 3.638 ( -0.179 5.741 -0.849) 5.807 3.683 ( 0.509 4.750 -1.132) 4.909 3.698 ( 0.570 3.681 -1.555) 4.036 4.269 ( -3.029 1.213 2.503) 4.112 4.316 ( -4.219 1.672 -2.438) 5.151 4.392 ( -1.104 5.582 2.304) 6.138 4.438 ( 0.283 1.625 -1.416) 2.174 4.473 ( -2.304 2.824 1.447) 3.921 4.497 ( -1.830 0.019 -0.781) 1.990 4.671 ( 4.379 -0.159 0.475) 4.407 4.679 ( 3.652 -1.514 -0.342) 3.968 4.862 ( 0.306 1.747 1.558) 2.361 4.887 ( 0.957 1.567 -0.713) 1.969 4.989 ( -0.343 0.998 2.625) 2.829 5.038 ( -0.760 1.135 -2.574) 2.914 5.204 ( 0.142 2.873 2.206) 3.625 5.234 ( -0.474 1.549 -0.633) 1.739 5.663 ( -1.084 -0.455 2.033) 2.348 5.697 ( -1.824 -0.563 -1.410) 2.373 5.775 ( 1.064 -0.134 1.763) 2.064 5.801 ( 0.958 -0.259 -0.642) 1.182 5.870 ( 0.845 -0.130 1.169) 1.448 5.895 ( 0.913 1.220 -0.478) 1.597 5.995 ( -1.943 -1.151 -0.890) 2.427 6.010 ( -1.776 0.113 -1.919) 2.617 6.170 ( 0.663 0.892 0.371) 1.171 6.177 ( 0.621 1.084 -0.413) 1.315 ======================= Grid point 147 (54/63) ======================= q-point: ( 0.40 0.25 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( 2.734 9.190 7.313) 12.058 1.481 ( -5.313 6.624 -1.919) 8.705 1.579 ( 4.652 7.810 3.002) 9.573 1.644 ( -0.897 6.036 -3.275) 6.925 1.741 ( 0.786 7.777 1.783) 8.017 1.827 ( -1.788 5.979 -0.945) 6.312 1.838 ( -3.106 4.794 -1.648) 5.945 1.935 ( -6.375 4.809 -6.103) 10.050 2.217 ( 0.646 1.189 2.398) 2.753 2.227 ( -0.448 1.646 3.252) 3.672 2.315 ( 1.671 2.658 -1.069) 3.316 2.350 ( -1.748 1.678 -2.169) 3.252 2.455 ( 2.987 5.040 1.545) 6.059 2.484 ( 0.396 4.807 -0.009) 4.823 2.540 ( 0.873 4.479 0.080) 4.564 2.571 ( -1.588 3.865 -1.973) 4.621 2.649 ( 2.090 1.865 2.272) 3.607 2.662 ( 1.162 1.463 0.411) 1.913 2.675 ( 3.065 3.153 0.808) 4.471 2.719 ( 0.069 2.527 -1.719) 3.057 2.768 ( 2.356 4.994 0.940) 5.601 2.778 ( 3.162 5.484 0.329) 6.339 2.823 ( -1.504 4.151 0.464) 4.440 2.855 ( -2.517 4.550 -2.400) 5.727 2.957 ( 3.656 3.813 4.036) 6.648 3.009 ( 1.339 1.082 1.660) 2.391 3.057 ( 1.222 4.114 -0.918) 4.389 3.092 ( -2.939 0.584 -0.872) 3.120 3.162 ( 2.470 5.673 2.150) 6.550 3.245 ( -0.864 7.043 -0.851) 7.147 3.281 ( -0.141 6.967 -1.014) 7.042 3.342 ( -2.956 4.101 -3.519) 6.160 3.596 ( 0.734 6.505 -0.419) 6.559 3.622 ( -1.248 5.274 -2.629) 6.024 3.693 ( 0.501 3.661 0.151) 3.698 3.703 ( -0.265 2.635 -0.674) 2.733 4.216 ( -1.246 3.827 0.169) 4.028 4.232 ( -2.789 3.675 -1.533) 4.861 4.389 ( 0.788 5.294 2.598) 5.949 4.419 ( -1.889 5.021 0.436) 5.382 4.453 ( 0.479 -1.733 0.127) 1.802 4.469 ( -1.032 -0.609 -0.970) 1.541 4.730 ( 1.269 -0.472 -0.187) 1.367 4.734 ( 1.122 -0.102 -0.613) 1.282 4.884 ( 1.791 0.489 2.645) 3.232 4.909 ( 0.237 0.237 0.543) 0.638 4.984 ( 0.391 0.746 0.784) 1.150 5.012 ( -1.637 0.819 -1.792) 2.562 5.210 ( 0.441 1.966 1.424) 2.467 5.222 ( -0.607 1.399 0.340) 1.563 5.648 ( -0.173 0.153 0.868) 0.899 5.660 ( -1.335 0.126 -0.424) 1.406 5.801 ( 1.088 0.170 1.260) 1.673 5.813 ( 0.067 0.163 0.237) 0.296 5.896 ( 1.582 -0.074 0.989) 1.867 5.918 ( 0.809 1.267 0.200) 1.516 5.950 ( -1.633 -0.942 -1.583) 2.462 5.967 ( -1.990 0.285 -2.073) 2.888 6.183 ( 0.459 0.720 0.064) 0.856 6.186 ( 0.160 0.802 -0.299) 0.871 ======================= Grid point 150 (55/63) ======================= q-point: ( 0.00 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 93 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.596 ( 0.000 8.958 1.876) 9.152 1.657 ( 0.000 7.060 -1.402) 7.197 1.711 ( 0.000 8.056 -2.668) 8.486 1.764 ( 0.000 9.131 -5.323) 10.570 2.000 ( 0.000 3.225 1.585) 3.593 2.014 ( 0.000 4.619 0.398) 4.636 2.089 ( 0.000 0.180 2.509) 2.516 2.157 ( 0.000 -0.436 -5.228) 5.246 2.206 ( 0.000 1.594 3.179) 3.556 2.260 ( 0.000 0.708 -2.154) 2.268 2.275 ( 0.000 3.093 4.033) 5.082 2.369 ( 0.000 2.674 9.675) 10.038 2.370 ( 0.000 1.065 -5.889) 5.984 2.534 ( 0.000 1.569 -5.848) 6.055 2.569 ( 0.000 1.011 -0.260) 1.044 2.576 ( 0.000 0.812 -1.546) 1.747 2.640 ( 0.000 0.517 2.480) 2.533 2.655 ( 0.000 1.448 0.019) 1.449 2.662 ( 0.000 0.054 -0.971) 0.972 2.674 ( 0.000 0.554 -0.426) 0.698 2.732 ( 0.000 2.397 7.377) 7.757 2.788 ( 0.000 3.065 3.341) 4.534 2.896 ( 0.000 -0.191 -1.020) 1.038 2.923 ( 0.000 2.132 -4.448) 4.932 2.971 ( 0.000 1.351 0.644) 1.497 2.990 ( 0.000 -0.324 -3.427) 3.442 3.132 ( 0.000 -2.458 3.639) 4.391 3.192 ( 0.000 2.496 -1.750) 3.048 3.273 ( 0.000 15.159 5.148) 16.009 3.382 ( 0.000 9.654 -3.278) 10.195 3.393 ( 0.000 3.794 0.368) 3.812 3.420 ( 0.000 1.017 -1.282) 1.637 3.750 ( 0.000 5.237 0.393) 5.251 3.783 ( 0.000 8.749 -3.583) 9.454 3.850 ( 0.000 10.643 0.335) 10.649 3.851 ( 0.000 9.351 0.105) 9.352 4.297 ( 0.000 -0.182 3.924) 3.929 4.360 ( 0.000 -0.998 -2.559) 2.747 4.411 ( 0.000 -2.011 1.634) 2.591 4.450 ( 0.000 -1.504 -2.609) 3.012 4.567 ( 0.000 0.576 1.086) 1.229 4.581 ( 0.000 1.528 -0.168) 1.537 4.625 ( 0.000 4.937 1.397) 5.131 4.646 ( 0.000 3.448 -0.589) 3.498 4.922 ( 0.000 3.370 0.543) 3.414 4.933 ( 0.000 2.925 -0.544) 2.975 5.022 ( 0.000 1.539 2.452) 2.895 5.076 ( 0.000 1.386 -3.174) 3.463 5.290 ( 0.000 5.324 0.863) 5.393 5.298 ( 0.000 4.112 0.123) 4.114 5.670 ( 0.000 -0.241 1.720) 1.737 5.702 ( 0.000 -1.139 -1.528) 1.905 5.752 ( 0.000 -0.611 1.119) 1.275 5.774 ( 0.000 -0.989 -1.146) 1.513 5.866 ( 0.000 0.914 2.528) 2.688 5.906 ( 0.000 1.040 -0.859) 1.349 5.987 ( 0.000 -1.651 0.522) 1.732 6.023 ( 0.000 -0.719 -2.664) 2.760 6.160 ( 0.000 -1.186 0.655) 1.355 6.172 ( 0.000 -0.963 -0.533) 1.101 ======================= Grid point 151 (56/63) ======================= q-point: ( 0.20 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 151 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.582 ( -1.482 8.978 4.656) 10.222 1.658 ( 0.267 6.804 -1.516) 6.976 1.722 ( 0.574 6.590 -3.140) 7.322 1.746 ( -1.134 9.062 -6.371) 11.135 1.939 ( -3.729 6.060 2.976) 7.712 1.967 ( -3.143 2.094 1.963) 4.257 2.019 ( -4.938 2.956 0.274) 5.762 2.097 ( -3.866 0.526 -5.283) 6.567 2.227 ( 1.562 2.292 2.479) 3.720 2.277 ( 1.457 1.928 -1.516) 2.853 2.338 ( -0.573 2.064 5.455) 5.860 2.398 ( 0.852 1.116 -2.040) 2.477 2.402 ( 5.958 1.872 2.328) 6.665 2.503 ( 0.097 0.941 -5.582) 5.662 2.586 ( 1.221 1.201 1.599) 2.343 2.623 ( 0.267 -0.055 -1.371) 1.398 2.641 ( 1.008 1.411 2.355) 2.925 2.660 ( 0.378 -0.354 0.885) 1.025 2.669 ( 1.345 1.021 -0.236) 1.705 2.698 ( 2.188 0.053 -2.341) 3.204 2.772 ( 3.551 2.055 6.284) 7.504 2.805 ( 1.214 2.279 3.747) 4.550 2.901 ( 0.505 0.649 -1.309) 1.546 2.916 ( -0.980 0.995 -2.236) 2.636 2.965 ( -0.454 1.317 0.302) 1.425 2.997 ( 0.881 -0.003 -4.831) 4.910 3.112 ( -1.809 -2.448 2.820) 4.149 3.171 ( -1.930 1.234 -2.744) 3.575 3.299 ( 2.274 14.594 5.349) 15.709 3.387 ( -0.294 5.521 -0.260) 5.535 3.398 ( 1.204 6.619 -1.565) 6.907 3.421 ( 0.063 2.099 -1.370) 2.508 3.752 ( 0.180 6.108 0.620) 6.142 3.786 ( 0.201 9.221 -3.221) 9.769 3.839 ( -0.998 10.264 0.547) 10.327 3.846 ( -0.556 9.237 -0.219) 9.256 4.292 ( -0.297 1.039 2.379) 2.613 4.334 ( -1.686 0.543 -2.036) 2.698 4.413 ( -0.024 -1.617 1.314) 2.084 4.437 ( -0.951 -0.732 -1.091) 1.622 4.526 ( -2.282 2.722 1.714) 3.944 4.555 ( -1.880 2.675 -1.306) 3.521 4.669 ( 2.695 0.747 1.087) 3.000 4.689 ( 2.918 1.600 -0.824) 3.428 4.914 ( -0.498 3.143 0.942) 3.318 4.931 ( -0.024 2.601 -0.663) 2.685 5.016 ( -0.604 1.355 2.405) 2.825 5.066 ( -1.023 1.164 -2.838) 3.234 5.287 ( -0.202 5.301 0.722) 5.354 5.293 ( -0.394 4.343 0.202) 4.365 5.661 ( -0.580 0.001 1.363) 1.481 5.687 ( -1.138 -0.746 -1.253) 1.850 5.771 ( 1.542 -0.224 1.069) 1.890 5.791 ( 1.295 -0.839 -0.985) 1.830 5.873 ( 0.546 0.609 2.523) 2.652 5.915 ( 0.859 0.976 -0.952) 1.611 5.968 ( -1.630 -1.458 0.560) 2.258 6.007 ( -1.415 -0.403 -2.625) 3.010 6.164 ( 0.351 -1.435 0.606) 1.597 6.176 ( 0.255 -1.237 -0.587) 1.393 ======================= Grid point 152 (57/63) ======================= q-point: ( 0.40 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 151 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.562 ( 0.442 8.585 4.545) 9.724 1.614 ( -3.947 6.743 -0.399) 7.823 1.738 ( 2.379 7.444 -0.703) 7.847 1.765 ( 0.766 6.048 -3.444) 7.002 1.886 ( -1.435 5.935 2.240) 6.504 1.899 ( -2.964 3.020 3.562) 5.531 1.958 ( 0.333 4.833 -5.100) 7.034 2.010 ( -3.839 2.400 -7.019) 8.353 2.255 ( 1.036 3.064 3.095) 4.477 2.276 ( -0.944 3.322 3.239) 4.734 2.350 ( 1.369 1.495 -0.961) 2.243 2.381 ( -1.526 1.902 -2.061) 3.193 2.514 ( 4.002 1.031 1.469) 4.386 2.542 ( 1.894 1.164 -1.360) 2.606 2.588 ( -1.092 1.106 0.272) 1.578 2.595 ( -1.642 -0.049 0.126) 1.648 2.668 ( 1.429 -0.225 1.966) 2.441 2.682 ( 0.500 -0.367 2.550) 2.624 2.712 ( 2.122 0.179 -1.116) 2.404 2.733 ( 0.550 -0.438 -2.914) 2.998 2.830 ( 1.472 1.247 3.096) 3.648 2.858 ( 3.079 2.102 4.495) 5.840 2.878 ( -1.727 1.141 -1.410) 2.504 2.909 ( -0.593 2.072 -0.189) 2.163 2.967 ( 1.445 -0.320 1.021) 1.798 3.013 ( -0.948 -1.226 -1.386) 2.079 3.076 ( -0.029 -1.254 -2.078) 2.427 3.118 ( -2.763 0.088 -4.078) 4.927 3.354 ( 2.286 10.190 3.503) 11.015 3.381 ( -0.445 5.729 1.218) 5.874 3.420 ( 0.559 5.445 -0.926) 5.552 3.423 ( 0.083 4.278 -0.928) 4.378 3.761 ( 0.791 8.577 0.921) 8.663 3.782 ( -0.812 10.887 -0.725) 10.941 3.819 ( -0.304 8.497 -0.607) 8.524 3.829 ( -0.896 8.907 -1.042) 9.012 4.292 ( 0.345 3.437 0.102) 3.456 4.306 ( -0.961 3.550 -1.364) 3.923 4.412 ( 0.106 -1.416 1.011) 1.743 4.420 ( -0.591 -1.344 0.252) 1.489 4.493 ( -0.412 3.257 1.383) 3.562 4.513 ( -1.869 2.913 -0.527) 3.501 4.718 ( 1.694 -0.773 -0.026) 1.862 4.732 ( 0.643 -0.325 -1.376) 1.553 4.915 ( 0.815 2.448 1.684) 3.081 4.932 ( -0.215 1.903 0.235) 1.930 5.005 ( 0.148 1.141 0.942) 1.487 5.032 ( -1.905 0.888 -1.664) 2.680 5.284 ( -0.058 5.178 0.463) 5.199 5.286 ( -0.244 4.838 0.305) 4.854 5.655 ( 0.055 0.276 0.499) 0.573 5.664 ( -0.823 0.009 -0.491) 0.958 5.805 ( 1.314 0.132 0.755) 1.521 5.815 ( 0.530 -0.097 -0.242) 0.590 5.889 ( 1.146 -0.311 2.149) 2.456 5.926 ( -2.094 -0.980 1.338) 2.671 5.939 ( 1.335 0.645 -1.910) 2.418 5.972 ( -1.687 0.213 -2.372) 2.919 6.173 ( 0.373 -1.741 0.192) 1.791 6.178 ( -0.076 -1.648 -0.350) 1.687 ======================= Grid point 155 (58/63) ======================= q-point: ( 0.00 0.42 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.752 ( 0.000 6.159 -2.109) 6.511 1.757 ( 0.000 3.974 -2.374) 4.629 1.850 ( 0.000 4.600 -0.409) 4.618 1.881 ( 0.000 2.095 -3.368) 3.966 2.055 ( 0.000 1.602 2.694) 3.134 2.100 ( 0.000 0.834 1.757) 1.945 2.126 ( 0.000 4.156 0.846) 4.241 2.148 ( 0.000 2.227 -5.252) 5.705 2.216 ( 0.000 0.238 2.178) 2.191 2.254 ( 0.000 -0.937 -1.575) 1.833 2.355 ( 0.000 3.898 0.975) 4.018 2.397 ( 0.000 1.286 -3.498) 3.727 2.428 ( 0.000 3.322 7.270) 7.993 2.544 ( 0.000 -0.691 -3.440) 3.509 2.571 ( 0.000 -0.353 -0.092) 0.364 2.574 ( 0.000 -0.669 -0.617) 0.910 2.627 ( 0.000 -1.809 0.397) 1.852 2.647 ( 0.000 -1.787 -1.155) 2.128 2.655 ( 0.000 -0.213 1.354) 1.370 2.668 ( 0.000 -0.941 -0.032) 0.941 2.772 ( 0.000 1.994 8.095) 8.337 2.832 ( 0.000 1.244 6.561) 6.678 2.892 ( 0.000 0.638 3.059) 3.125 2.972 ( 0.000 0.438 -5.492) 5.509 2.976 ( 0.000 -0.660 -7.015) 7.046 2.992 ( 0.000 3.379 -4.074) 5.293 3.056 ( 0.000 -4.812 6.318) 7.942 3.165 ( 0.000 -3.231 -4.845) 5.824 3.430 ( 0.000 1.852 0.841) 2.034 3.444 ( 0.000 1.118 -0.536) 1.240 3.535 ( 0.000 7.728 1.757) 7.925 3.552 ( 0.000 5.090 0.096) 5.091 3.889 ( 0.000 8.690 3.447) 9.349 3.964 ( 0.000 8.152 -4.000) 9.080 4.021 ( 0.000 6.415 0.294) 6.422 4.029 ( 0.000 6.448 -0.363) 6.458 4.299 ( 0.000 0.386 2.669) 2.697 4.336 ( 0.000 -1.291 -1.127) 1.714 4.364 ( 0.000 -2.392 1.387) 2.765 4.401 ( 0.000 -3.134 -2.387) 3.940 4.603 ( 0.000 2.616 0.469) 2.658 4.611 ( 0.000 1.770 -0.184) 1.780 4.696 ( 0.000 1.389 0.669) 1.542 4.701 ( 0.000 2.074 0.038) 2.074 4.982 ( 0.000 2.339 -0.309) 2.359 4.985 ( 0.000 1.983 -0.498) 2.044 5.047 ( 0.000 1.006 1.786) 2.050 5.088 ( 0.000 -0.291 -2.451) 2.469 5.404 ( 0.000 6.284 0.695) 6.323 5.412 ( 0.000 6.641 -0.140) 6.642 5.643 ( 0.000 -3.188 0.455) 3.220 5.650 ( 0.000 -4.276 -0.228) 4.282 5.756 ( 0.000 0.878 0.365) 0.951 5.761 ( 0.000 0.244 -0.205) 0.318 5.891 ( 0.000 1.234 1.744) 2.136 5.927 ( 0.000 0.401 -1.861) 1.903 5.962 ( 0.000 0.012 2.333) 2.333 6.009 ( 0.000 -0.462 -2.517) 2.559 6.119 ( 0.000 -2.592 0.746) 2.697 6.133 ( 0.000 -2.568 -0.776) 2.683 ======================= Grid point 156 (59/63) ======================= q-point: ( 0.20 0.42 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.734 ( -1.066 6.010 0.240) 6.108 1.765 ( 0.125 4.377 -3.075) 5.351 1.848 ( 0.104 5.263 -0.475) 5.285 1.886 ( 0.413 3.335 -4.042) 5.256 1.987 ( -5.201 1.867 3.272) 6.422 2.031 ( -4.226 1.755 2.024) 5.004 2.076 ( -3.627 1.777 -1.981) 4.498 2.085 ( -2.694 -1.083 -4.370) 5.246 2.299 ( 3.769 4.416 0.460) 5.824 2.308 ( 3.412 1.651 -0.612) 3.840 2.385 ( 0.304 2.640 3.573) 4.453 2.405 ( 1.630 0.265 -0.401) 1.699 2.460 ( 2.952 2.921 1.964) 4.594 2.514 ( -0.423 0.358 -1.529) 1.626 2.591 ( 0.945 -0.916 1.207) 1.786 2.615 ( 1.237 -0.835 -0.735) 1.664 2.626 ( -0.307 -1.888 1.071) 2.193 2.645 ( 0.226 -0.884 0.792) 1.208 2.660 ( 0.915 -1.384 -1.171) 2.030 2.674 ( 1.036 -1.944 -0.913) 2.384 2.801 ( 2.537 1.290 7.466) 7.990 2.840 ( 0.479 1.233 6.248) 6.386 2.894 ( -0.025 -0.106 3.179) 3.180 2.957 ( -0.816 1.494 -6.695) 6.908 2.978 ( -0.005 0.196 -3.004) 3.010 2.998 ( 0.216 1.260 -5.326) 5.477 3.042 ( -1.040 -3.992 4.219) 5.901 3.144 ( -1.879 -2.962 -4.981) 6.092 3.441 ( 0.926 2.019 0.789) 2.357 3.453 ( 0.797 1.359 -0.416) 1.629 3.524 ( -0.925 6.402 1.430) 6.625 3.538 ( -1.204 4.384 0.129) 4.548 3.907 ( 1.572 8.913 3.191) 9.597 3.971 ( 0.603 8.104 -3.244) 8.750 4.013 ( -0.691 6.366 0.109) 6.404 4.018 ( -1.003 6.584 -0.198) 6.663 4.309 ( 0.989 0.751 1.982) 2.339 4.338 ( 0.568 -0.109 -0.930) 1.095 4.374 ( 0.620 -2.171 1.252) 2.582 4.404 ( 0.001 -2.445 -1.840) 3.059 4.588 ( -1.314 3.268 0.638) 3.580 4.599 ( -1.041 2.278 -0.544) 2.563 4.686 ( -0.284 0.397 1.495) 1.572 4.712 ( 0.451 0.187 -1.183) 1.280 4.973 ( -0.596 2.420 0.101) 2.494 4.981 ( -0.290 2.095 -0.595) 2.197 5.037 ( -0.854 0.782 1.695) 2.053 5.074 ( -1.281 -0.423 -2.111) 2.505 5.404 ( 0.023 6.486 0.539) 6.509 5.410 ( -0.123 6.718 -0.111) 6.720 5.639 ( -0.266 -2.915 0.399) 2.954 5.646 ( -0.321 -3.759 -0.294) 3.784 5.776 ( 1.666 0.790 0.351) 1.877 5.781 ( 1.629 0.255 -0.140) 1.655 5.890 ( -0.123 0.841 1.817) 2.006 5.927 ( -0.365 -0.844 -1.862) 2.077 5.955 ( -0.189 1.455 2.279) 2.710 6.002 ( -0.617 0.226 -2.522) 2.606 6.116 ( -0.157 -3.036 0.775) 3.137 6.131 ( -0.245 -2.944 -0.784) 3.056 ======================= Grid point 157 (60/63) ======================= q-point: ( 0.40 0.42 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.722 ( 0.297 7.230 1.797) 7.456 1.748 ( -1.686 6.447 -0.453) 6.679 1.859 ( 0.719 4.455 -1.120) 4.650 1.881 ( -1.163 4.739 -2.743) 5.598 1.929 ( 0.592 0.386 1.602) 1.751 1.971 ( -1.678 0.646 0.293) 1.822 2.001 ( -1.967 0.589 -4.084) 4.572 2.028 ( -2.721 -0.399 -4.677) 5.426 2.346 ( 0.995 5.295 0.780) 5.444 2.354 ( 0.364 4.051 0.444) 4.092 2.400 ( 1.830 3.576 2.711) 4.847 2.427 ( -0.164 2.422 -0.007) 2.428 2.517 ( 2.141 -0.126 2.376) 3.201 2.536 ( 1.070 -1.643 0.698) 2.082 2.582 ( -0.871 -1.310 1.792) 2.384 2.595 ( -1.260 -0.449 0.351) 1.383 2.649 ( 1.264 -1.062 1.504) 2.234 2.661 ( 0.284 -1.041 1.059) 1.511 2.690 ( 1.534 -1.970 -1.878) 3.124 2.700 ( 0.685 -2.594 -2.280) 3.521 2.849 ( 0.679 0.932 4.412) 4.560 2.866 ( 2.139 -0.240 5.372) 5.787 2.880 ( -0.005 -0.555 3.070) 3.120 2.938 ( -1.906 -0.523 0.891) 2.168 2.976 ( 0.051 1.058 -2.333) 2.562 2.986 ( -0.810 0.461 -2.667) 2.825 3.044 ( 1.510 -1.731 -4.713) 5.243 3.093 ( -2.675 -2.324 -5.444) 6.496 3.465 ( 1.272 2.747 0.785) 3.127 3.475 ( 1.014 2.343 -0.154) 2.558 3.501 ( -1.068 3.665 0.974) 3.940 3.509 ( -1.316 2.878 0.104) 3.166 3.948 ( 2.053 8.759 2.100) 9.238 3.982 ( -0.001 7.915 -1.063) 7.986 3.991 ( -1.121 7.278 0.019) 7.364 3.997 ( -0.716 6.721 -0.470) 6.775 4.340 ( 1.672 1.292 0.720) 2.232 4.357 ( 0.624 1.223 -0.908) 1.646 4.383 ( 0.236 -1.366 0.723) 1.563 4.393 ( -0.877 -1.362 -0.232) 1.637 4.562 ( -0.623 3.746 0.695) 3.860 4.571 ( -1.296 3.393 -0.123) 3.635 4.692 ( 0.843 -1.928 0.326) 2.129 4.711 ( -0.607 -1.949 -1.482) 2.522 4.968 ( 0.215 2.450 0.572) 2.525 4.976 ( -0.259 2.201 -0.129) 2.220 5.021 ( -0.178 0.301 0.682) 0.767 5.040 ( -1.621 -0.258 -1.108) 1.980 5.405 ( 0.091 6.776 0.229) 6.780 5.407 ( -0.113 6.836 0.001) 6.837 5.636 ( 0.016 -2.751 0.139) 2.754 5.639 ( -0.254 -3.057 -0.181) 3.073 5.814 ( 1.524 1.000 0.295) 1.847 5.818 ( 1.353 0.789 -0.136) 1.572 5.884 ( -0.220 -0.411 1.633) 1.698 5.901 ( -1.609 -1.351 0.279) 2.119 5.966 ( 0.931 2.175 -0.150) 2.370 5.986 ( -0.862 1.554 -1.773) 2.510 6.116 ( 0.171 -3.721 0.307) 3.737 6.123 ( -0.443 -3.601 -0.454) 3.656 ======================= Grid point 160 (61/63) ======================= q-point: ( 0.00 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.813 ( 0.000 -0.725 -1.610) 1.766 1.813 ( 0.000 0.725 -1.610) 1.766 1.890 ( 0.000 -0.044 -2.381) 2.381 1.890 ( 0.000 0.044 -2.381) 2.381 2.077 ( 0.000 -1.092 -0.064) 1.093 2.077 ( 0.000 1.092 -0.064) 1.093 2.189 ( 0.000 -0.655 1.098) 1.278 2.189 ( 0.000 0.655 1.098) 1.278 2.233 ( 0.000 -1.136 -0.840) 1.413 2.233 ( 0.000 1.136 -0.840) 1.413 2.405 ( 0.000 -0.908 -1.252) 1.547 2.405 ( 0.000 0.908 -1.252) 1.547 2.498 ( 0.000 -3.382 2.822) 4.405 2.498 ( 0.000 3.382 2.822) 4.405 2.565 ( 0.000 -0.058 -0.204) 0.213 2.565 ( 0.000 0.058 -0.204) 0.213 2.613 ( 0.000 -0.796 -0.797) 1.127 2.613 ( 0.000 0.796 -0.797) 1.127 2.653 ( 0.000 -0.285 0.413) 0.502 2.653 ( 0.000 0.285 0.413) 0.502 2.816 ( 0.000 -2.118 6.843) 7.163 2.816 ( 0.000 2.118 6.843) 7.163 2.950 ( 0.000 -4.009 2.450) 4.699 2.950 ( 0.000 4.009 2.450) 4.699 2.973 ( 0.000 -0.809 -2.751) 2.868 2.973 ( 0.000 0.809 -2.751) 2.868 3.082 ( 0.000 -4.690 -5.617) 7.317 3.082 ( 0.000 4.690 -5.617) 7.317 3.453 ( 0.000 -0.331 0.129) 0.355 3.453 ( 0.000 0.331 0.129) 0.355 3.602 ( 0.000 -0.016 0.574) 0.574 3.602 ( 0.000 0.016 0.574) 0.574 4.033 ( 0.000 -3.195 1.589) 3.568 4.033 ( 0.000 3.195 1.589) 3.568 4.088 ( 0.000 -0.660 -0.974) 1.177 4.088 ( 0.000 0.660 -0.974) 1.177 4.312 ( 0.000 -0.949 0.786) 1.232 4.312 ( 0.000 0.949 0.786) 1.232 4.346 ( 0.000 -1.403 -0.673) 1.556 4.346 ( 0.000 1.403 -0.673) 1.556 4.636 ( 0.000 -0.051 0.138) 0.147 4.636 ( 0.000 0.051 0.138) 0.147 4.712 ( 0.000 -0.477 0.130) 0.494 4.712 ( 0.000 0.477 0.130) 0.494 5.006 ( 0.000 -0.027 -0.514) 0.515 5.006 ( 0.000 0.027 -0.514) 0.515 5.070 ( 0.000 -1.235 -0.389) 1.295 5.070 ( 0.000 1.235 -0.389) 1.295 5.532 ( 0.000 -2.588 0.173) 2.594 5.532 ( 0.000 2.588 0.173) 2.594 5.550 ( 0.000 -2.223 0.083) 2.224 5.550 ( 0.000 2.223 0.083) 2.224 5.769 ( 0.000 -0.069 0.311) 0.319 5.769 ( 0.000 0.069 0.311) 0.319 5.912 ( 0.000 -1.014 -0.035) 1.014 5.912 ( 0.000 1.014 -0.035) 1.014 5.995 ( 0.000 -1.760 0.191) 1.771 5.995 ( 0.000 1.760 0.191) 1.771 6.090 ( 0.000 -0.778 -0.447) 0.897 6.090 ( 0.000 0.778 -0.447) 0.897 ======================= Grid point 162 (62/63) ======================= q-point: ( 0.20 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.811 ( 0.055 -1.088 -1.290) 1.688 1.811 ( 0.055 1.088 -1.290) 1.688 1.902 ( 1.116 -0.318 -2.392) 2.659 1.902 ( 1.116 0.318 -2.392) 2.659 2.027 ( -5.547 -1.354 2.346) 6.173 2.027 ( -5.547 1.354 2.346) 6.173 2.082 ( -3.498 -1.086 -3.605) 5.139 2.082 ( -3.498 1.086 -3.605) 5.139 2.344 ( 4.861 -0.831 1.538) 5.165 2.344 ( 4.861 0.831 1.538) 5.165 2.416 ( 1.127 -0.302 -1.297) 1.744 2.416 ( 1.127 0.302 -1.297) 1.744 2.508 ( 0.685 -2.062 3.109) 3.793 2.508 ( 0.685 2.062 3.109) 3.793 2.576 ( 0.443 -1.818 0.204) 1.882 2.576 ( 0.443 1.818 0.204) 1.882 2.622 ( 1.122 -0.861 -0.912) 1.682 2.622 ( 1.122 0.861 -0.912) 1.682 2.647 ( -0.202 -0.325 0.313) 0.494 2.647 ( -0.202 0.325 0.313) 0.494 2.831 ( 1.213 -1.525 6.423) 6.712 2.831 ( 1.213 1.525 6.423) 6.712 2.933 ( -1.400 -3.195 3.105) 4.670 2.933 ( -1.400 3.195 3.105) 4.670 2.984 ( 0.775 -0.872 -3.759) 3.936 2.984 ( 0.775 0.872 -3.759) 3.936 3.069 ( -1.176 -4.154 -5.575) 7.051 3.069 ( -1.176 4.154 -5.575) 7.051 3.465 ( 1.028 -0.285 0.160) 1.078 3.465 ( 1.028 0.285 0.160) 1.078 3.581 ( -1.773 -0.032 0.550) 1.856 3.581 ( -1.773 0.032 0.550) 1.856 4.042 ( 0.719 -2.643 1.442) 3.095 4.042 ( 0.719 2.643 1.442) 3.095 4.080 ( -0.558 -0.561 -0.920) 1.213 4.080 ( -0.558 0.561 -0.920) 1.213 4.328 ( 1.251 -1.139 1.048) 1.990 4.328 ( 1.251 1.139 1.048) 1.990 4.357 ( 0.886 -1.467 -0.851) 1.913 4.357 ( 0.886 1.467 -0.851) 1.913 4.631 ( -0.362 -0.462 0.188) 0.616 4.631 ( -0.362 0.462 0.188) 0.616 4.695 ( -1.468 -1.222 -0.107) 1.913 4.695 ( -1.468 1.222 -0.107) 1.913 5.002 ( -0.255 -0.262 -0.351) 0.507 5.002 ( -0.255 0.262 -0.351) 0.507 5.055 ( -1.262 -1.138 -0.326) 1.731 5.055 ( -1.262 1.138 -0.326) 1.731 5.533 ( 0.145 -2.034 0.079) 2.041 5.533 ( 0.145 2.034 0.079) 2.041 5.549 ( -0.098 -1.730 0.097) 1.736 5.549 ( -0.098 1.730 0.097) 1.736 5.789 ( 1.714 -0.081 0.314) 1.745 5.789 ( 1.714 0.081 0.314) 1.745 5.905 ( -0.726 -0.869 0.089) 1.136 5.905 ( -0.726 0.869 0.089) 1.136 6.000 ( 0.615 -1.746 0.052) 1.852 6.000 ( 0.615 1.746 0.052) 1.852 6.080 ( -0.933 -0.960 -0.417) 1.402 6.080 ( -0.933 0.960 -0.417) 1.402 ======================= Grid point 164 (63/63) ======================= q-point: ( 0.40 -0.50 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 2.11e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.829 ( 1.949 -1.632 -0.268) 2.556 1.829 ( 1.949 1.632 -0.268) 2.556 1.898 ( -4.117 -2.119 0.653) 4.676 1.898 ( -4.117 2.119 0.653) 4.676 1.950 ( 1.906 -1.339 -2.514) 3.427 1.950 ( 1.906 1.339 -2.514) 3.427 2.013 ( -3.382 -0.587 -3.288) 4.753 2.013 ( -3.382 0.587 -3.288) 4.753 2.419 ( 2.334 -2.196 1.726) 3.640 2.419 ( 2.334 2.196 1.726) 3.640 2.440 ( 0.450 -2.907 -0.436) 2.974 2.440 ( 0.450 2.907 -0.436) 2.974 2.525 ( 1.172 -1.929 3.013) 3.765 2.525 ( 1.172 1.929 3.013) 3.765 2.560 ( -1.747 -2.168 2.209) 3.554 2.560 ( -1.747 2.168 2.209) 3.554 2.653 ( 1.191 -1.434 -1.037) 2.133 2.653 ( 1.191 1.434 -1.037) 2.133 2.657 ( 0.725 -0.875 -0.734) 1.353 2.657 ( 0.725 0.875 -0.734) 1.353 2.860 ( 1.470 -0.319 5.309) 5.517 2.860 ( 1.470 0.319 5.309) 5.517 2.896 ( -1.889 -2.137 4.140) 5.027 2.896 ( -1.889 2.137 4.140) 5.027 3.005 ( 1.262 -1.416 -4.988) 5.336 3.005 ( 1.262 1.416 -4.988) 5.336 3.037 ( -1.650 -2.773 -5.441) 6.326 3.037 ( -1.650 2.773 -5.441) 6.326 3.495 ( 1.752 -0.229 0.281) 1.789 3.495 ( 1.752 0.229 0.281) 1.789 3.537 ( -2.139 -0.131 0.444) 2.189 3.537 ( -2.139 0.131 0.444) 2.189 4.058 ( 0.641 -1.178 0.727) 1.525 4.058 ( 0.641 1.178 0.727) 1.525 4.069 ( -0.491 -0.071 -0.343) 0.603 4.069 ( -0.491 0.071 -0.343) 0.603 4.357 ( 1.283 -0.856 0.895) 1.783 4.357 ( 1.283 0.856 0.895) 1.783 4.371 ( 0.130 -0.566 -0.360) 0.683 4.371 ( 0.130 0.566 -0.360) 0.683 4.630 ( 0.528 -1.666 -0.012) 1.748 4.630 ( 0.528 1.666 -0.012) 1.748 4.657 ( -1.834 -2.085 -0.391) 2.804 4.657 ( -1.834 2.085 -0.391) 2.804 5.003 ( 0.500 -0.533 -0.148) 0.746 5.003 ( 0.500 0.533 -0.148) 0.746 5.024 ( -1.413 -0.842 -0.186) 1.656 5.024 ( -1.413 0.842 -0.186) 1.656 5.538 ( 0.335 -1.330 0.006) 1.372 5.538 ( 0.335 1.330 0.006) 1.372 5.545 ( -0.287 -1.216 0.050) 1.251 5.545 ( -0.287 1.216 0.050) 1.251 5.833 ( 2.279 -0.180 0.313) 2.307 5.833 ( 2.279 0.180 0.313) 2.307 5.878 ( -1.784 -0.470 0.259) 1.863 5.878 ( -1.784 0.470 0.259) 1.863 6.022 ( 1.368 -1.551 -0.176) 2.075 6.022 ( 1.368 1.551 -0.176) 2.075 6.054 ( -1.478 -1.275 -0.329) 1.980 6.054 ( -1.478 1.275 -0.329) 1.980 =================== 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 3/18000 10.0 308.539 368.277 391.553 0.000 0.000 -0.000 3/18000 20.0 45.620 55.283 50.852 0.000 0.000 -0.000 3/18000 30.0 17.358 22.680 19.279 0.000 0.000 -0.000 3/18000 40.0 9.544 13.175 10.807 0.000 0.000 -0.000 3/18000 50.0 6.322 9.069 7.280 0.000 0.000 -0.000 3/18000 60.0 4.668 6.883 5.441 0.000 0.000 -0.000 3/18000 70.0 3.689 5.551 4.338 0.000 0.000 -0.000 3/18000 80.0 3.051 4.660 3.610 0.000 0.000 -0.000 3/18000 90.0 2.604 4.022 3.095 0.000 0.000 -0.000 3/18000 100.0 2.274 3.544 2.713 0.000 0.000 -0.000 3/18000 110.0 2.021 3.171 2.417 0.000 0.000 -0.000 3/18000 120.0 1.820 2.872 2.181 0.000 0.000 -0.000 3/18000 130.0 1.657 2.626 1.989 0.000 0.000 -0.000 3/18000 140.0 1.522 2.420 1.829 0.000 0.000 -0.000 3/18000 150.0 1.408 2.246 1.693 0.000 0.000 -0.000 3/18000 160.0 1.310 2.095 1.577 0.000 0.000 -0.000 3/18000 170.0 1.225 1.964 1.476 0.000 0.000 -0.000 3/18000 180.0 1.151 1.849 1.388 0.000 0.000 -0.000 3/18000 190.0 1.086 1.746 1.310 0.000 0.000 -0.000 3/18000 200.0 1.028 1.655 1.240 0.000 0.000 -0.000 3/18000 210.0 0.976 1.573 1.178 0.000 0.000 -0.000 3/18000 220.0 0.929 1.499 1.122 0.000 0.000 -0.000 3/18000 230.0 0.886 1.432 1.071 0.000 0.000 -0.000 3/18000 240.0 0.847 1.370 1.024 0.000 0.000 -0.000 3/18000 250.0 0.812 1.314 0.982 0.000 0.000 -0.000 3/18000 260.0 0.779 1.262 0.942 0.000 0.000 -0.000 3/18000 270.0 0.749 1.214 0.906 0.000 0.000 -0.000 3/18000 280.0 0.722 1.170 0.873 0.000 0.000 -0.000 3/18000 290.0 0.696 1.129 0.842 0.000 0.000 -0.000 3/18000 300.0 0.672 1.090 0.813 0.000 0.000 -0.000 3/18000 310.0 0.650 1.055 0.786 0.000 0.000 -0.000 3/18000 320.0 0.629 1.021 0.761 0.000 0.000 -0.000 3/18000 330.0 0.609 0.990 0.738 0.000 0.000 -0.000 3/18000 340.0 0.591 0.960 0.715 0.000 0.000 -0.000 3/18000 350.0 0.574 0.932 0.695 0.000 0.000 -0.000 3/18000 360.0 0.558 0.906 0.675 0.000 0.000 -0.000 3/18000 370.0 0.542 0.882 0.656 0.000 0.000 -0.000 3/18000 380.0 0.528 0.858 0.639 0.000 0.000 -0.000 3/18000 390.0 0.514 0.836 0.622 0.000 0.000 -0.000 3/18000 400.0 0.501 0.815 0.606 0.000 0.000 -0.000 3/18000 410.0 0.488 0.795 0.591 0.000 0.000 -0.000 3/18000 420.0 0.477 0.776 0.577 0.000 0.000 -0.000 3/18000 430.0 0.465 0.757 0.564 0.000 0.000 -0.000 3/18000 440.0 0.455 0.740 0.551 0.000 0.000 -0.000 3/18000 450.0 0.444 0.724 0.538 0.000 0.000 -0.000 3/18000 460.0 0.435 0.708 0.526 0.000 0.000 -0.000 3/18000 470.0 0.425 0.693 0.515 0.000 0.000 -0.000 3/18000 480.0 0.416 0.678 0.504 0.000 0.000 -0.000 3/18000 490.0 0.408 0.664 0.494 0.000 0.000 -0.000 3/18000 500.0 0.399 0.651 0.484 0.000 0.000 -0.000 3/18000 510.0 0.392 0.638 0.474 0.000 0.000 -0.000 3/18000 520.0 0.384 0.626 0.465 0.000 0.000 -0.000 3/18000 530.0 0.377 0.614 0.456 0.000 0.000 -0.000 3/18000 540.0 0.370 0.602 0.448 0.000 0.000 -0.000 3/18000 550.0 0.363 0.591 0.440 0.000 0.000 -0.000 3/18000 560.0 0.356 0.581 0.432 0.000 0.000 -0.000 3/18000 570.0 0.350 0.571 0.424 0.000 0.000 -0.000 3/18000 580.0 0.344 0.561 0.417 0.000 0.000 -0.000 3/18000 590.0 0.338 0.551 0.410 0.000 0.000 -0.000 3/18000 600.0 0.332 0.542 0.403 0.000 0.000 -0.000 3/18000 610.0 0.327 0.533 0.396 0.000 0.000 -0.000 3/18000 620.0 0.322 0.524 0.390 0.000 0.000 -0.000 3/18000 630.0 0.316 0.516 0.384 0.000 0.000 -0.000 3/18000 640.0 0.311 0.508 0.377 0.000 0.000 -0.000 3/18000 650.0 0.307 0.500 0.372 0.000 0.000 -0.000 3/18000 660.0 0.302 0.493 0.366 0.000 0.000 -0.000 3/18000 670.0 0.297 0.485 0.361 0.000 0.000 -0.000 3/18000 680.0 0.293 0.478 0.355 0.000 0.000 -0.000 3/18000 690.0 0.289 0.471 0.350 0.000 0.000 -0.000 3/18000 700.0 0.285 0.464 0.345 0.000 0.000 -0.000 3/18000 710.0 0.281 0.458 0.340 0.000 0.000 -0.000 3/18000 720.0 0.277 0.451 0.335 0.000 0.000 -0.000 3/18000 730.0 0.273 0.445 0.331 0.000 0.000 -0.000 3/18000 740.0 0.269 0.439 0.326 0.000 0.000 -0.000 3/18000 750.0 0.266 0.433 0.322 0.000 0.000 -0.000 3/18000 760.0 0.262 0.428 0.318 0.000 0.000 -0.000 3/18000 770.0 0.259 0.422 0.314 0.000 0.000 -0.000 3/18000 780.0 0.255 0.417 0.309 0.000 0.000 -0.000 3/18000 790.0 0.252 0.411 0.306 0.000 0.000 -0.000 3/18000 800.0 0.249 0.406 0.302 0.000 0.000 -0.000 3/18000 810.0 0.246 0.401 0.298 0.000 0.000 -0.000 3/18000 820.0 0.243 0.396 0.294 0.000 0.000 -0.000 3/18000 830.0 0.240 0.391 0.291 0.000 0.000 -0.000 3/18000 840.0 0.237 0.387 0.287 0.000 0.000 -0.000 3/18000 850.0 0.234 0.382 0.284 0.000 0.000 -0.000 3/18000 860.0 0.232 0.378 0.281 0.000 0.000 -0.000 3/18000 870.0 0.229 0.373 0.277 0.000 0.000 -0.000 3/18000 880.0 0.226 0.369 0.274 0.000 0.000 -0.000 3/18000 890.0 0.224 0.365 0.271 0.000 0.000 -0.000 3/18000 900.0 0.221 0.361 0.268 0.000 0.000 -0.000 3/18000 910.0 0.219 0.357 0.265 0.000 0.000 -0.000 3/18000 920.0 0.216 0.353 0.262 0.000 0.000 -0.000 3/18000 930.0 0.214 0.349 0.259 0.000 0.000 -0.000 3/18000 940.0 0.212 0.346 0.257 0.000 0.000 -0.000 3/18000 950.0 0.210 0.342 0.254 0.000 0.000 -0.000 3/18000 960.0 0.207 0.338 0.251 0.000 0.000 -0.000 3/18000 970.0 0.205 0.335 0.249 0.000 0.000 -0.000 3/18000 980.0 0.203 0.332 0.246 0.000 0.000 -0.000 3/18000 990.0 0.201 0.328 0.244 0.000 0.000 -0.000 3/18000 1000.0 0.199 0.325 0.241 0.000 0.000 -0.000 3/18000 Thermal conductivity related properties were written into "kappa-m5125.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:15:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|