----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:40:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.063481225820377 0.000000000000000 0.000000000000000 b -2.531740612910188 4.385103373146016 0.000000000000000 c 0.000000000000000 0.000000000000000 9.486387750000000 Atomic positions (fractional): *1 H 0.47184651162854 0.94369302325709 0.62368939334687 1.008 2 H 0.47184651162854 0.52815348837146 0.62368939334687 1.008 3 H 0.05630697674291 0.52815348837146 0.62368939334687 1.008 4 H 0.94369302325709 0.47184651162854 0.12368939334687 1.008 *5 H 0.14310251114349 0.85689748885651 0.75000000000000 1.008 6 H 0.85689748885651 0.71379497771303 0.25000000000000 1.008 7 H 0.28620502228697 0.14310251114349 0.25000000000000 1.008 8 H 0.71379497771303 0.85689748885651 0.75000000000000 1.008 9 H 0.14310251114349 0.28620502228697 0.75000000000000 1.008 10 H 0.85689748885651 0.14310251114349 0.25000000000000 1.008 11 H 0.47184651162854 0.52815348837146 0.87631060665313 1.008 12 H 0.52815348837146 0.05630697674291 0.37631060665313 1.008 13 H 0.94369302325709 0.47184651162854 0.37631060665313 1.008 14 H 0.05630697674291 0.52815348837146 0.87631060665313 1.008 15 H 0.47184651162854 0.94369302325709 0.87631060665313 1.008 16 H 0.52815348837146 0.47184651162854 0.12368939334687 1.008 17 H 0.52815348837146 0.05630697674291 0.12368939334687 1.008 18 H 0.52815348837146 0.47184651162854 0.37631060665313 1.008 *19 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 20 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 *21 Re 0.33333333333333 0.66666666666667 0.75000000000000 186.207 22 Re 0.66666666666667 0.33333333333333 0.25000000000000 186.207 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.063481225820377 0.000000000000000 0.000000000000000 b -2.531740612910188 4.385103373146016 0.000000000000000 c 0.000000000000000 0.000000000000000 9.486387750000000 Atomic positions (fractional): *1 H 0.47184651162854 0.94369302325709 0.62368939334687 1.008 > 1 2 H 0.47184651162854 0.52815348837146 0.62368939334687 1.008 > 2 3 H 0.05630697674291 0.52815348837146 0.62368939334687 1.008 > 3 4 H 0.94369302325709 0.47184651162854 0.12368939334687 1.008 > 4 *5 H 0.14310251114349 0.85689748885651 0.75000000000000 1.008 > 5 6 H 0.85689748885651 0.71379497771303 0.25000000000000 1.008 > 6 7 H 0.28620502228697 0.14310251114349 0.25000000000000 1.008 > 7 8 H 0.71379497771303 0.85689748885651 0.75000000000000 1.008 > 8 9 H 0.14310251114349 0.28620502228697 0.75000000000000 1.008 > 9 10 H 0.85689748885651 0.14310251114349 0.25000000000000 1.008 > 10 11 H 0.47184651162854 0.52815348837146 0.87631060665313 1.008 > 11 12 H 0.52815348837146 0.05630697674291 0.37631060665313 1.008 > 12 13 H 0.94369302325709 0.47184651162854 0.37631060665313 1.008 > 13 14 H 0.05630697674291 0.52815348837146 0.87631060665313 1.008 > 14 15 H 0.47184651162854 0.94369302325709 0.87631060665313 1.008 > 15 16 H 0.52815348837146 0.47184651162854 0.12368939334687 1.008 > 16 17 H 0.52815348837146 0.05630697674291 0.12368939334687 1.008 > 17 18 H 0.52815348837146 0.47184651162854 0.37631060665313 1.008 > 18 *19 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 19 20 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 20 *21 Re 0.33333333333333 0.66666666666667 0.75000000000000 186.207 > 21 22 Re 0.66666666666667 0.33333333333333 0.25000000000000 186.207 > 22 -------------------------------- super cell -------------------------------- Lattice vectors: a 10.126962451640754 0.000000000000000 0.000000000000000 b -5.063481225820376 8.770206746292033 0.000000000000000 c 0.000000000000000 0.000000000000000 9.486387750000000 Atomic positions (fractional): *1 H 0.23592325581427 0.47184651162854 0.62368939334687 1.008 > 1 2 H 0.73592325581427 0.47184651162854 0.62368939334687 1.008 > 1 3 H 0.23592325581427 0.97184651162854 0.62368939334687 1.008 > 1 4 H 0.73592325581427 0.97184651162854 0.62368939334687 1.008 > 1 5 H 0.23592325581427 0.26407674418573 0.62368939334687 1.008 > 2 6 H 0.73592325581427 0.26407674418573 0.62368939334687 1.008 > 2 7 H 0.23592325581427 0.76407674418573 0.62368939334687 1.008 > 2 8 H 0.73592325581427 0.76407674418573 0.62368939334687 1.008 > 2 9 H 0.02815348837146 0.26407674418573 0.62368939334687 1.008 > 3 10 H 0.52815348837146 0.26407674418573 0.62368939334687 1.008 > 3 11 H 0.02815348837146 0.76407674418573 0.62368939334687 1.008 > 3 12 H 0.52815348837146 0.76407674418573 0.62368939334687 1.008 > 3 13 H 0.47184651162854 0.23592325581427 0.12368939334687 1.008 > 4 14 H 0.97184651162854 0.23592325581427 0.12368939334687 1.008 > 4 15 H 0.47184651162854 0.73592325581427 0.12368939334687 1.008 > 4 16 H 0.97184651162854 0.73592325581427 0.12368939334687 1.008 > 4 *17 H 0.07155125557174 0.42844874442826 0.75000000000000 1.008 > 5 18 H 0.57155125557174 0.42844874442826 0.75000000000000 1.008 > 5 19 H 0.07155125557174 0.92844874442826 0.75000000000000 1.008 > 5 20 H 0.57155125557174 0.92844874442826 0.75000000000000 1.008 > 5 21 H 0.42844874442826 0.35689748885651 0.25000000000000 1.008 > 6 22 H 0.92844874442826 0.35689748885651 0.25000000000000 1.008 > 6 23 H 0.42844874442826 0.85689748885651 0.25000000000000 1.008 > 6 24 H 0.92844874442826 0.85689748885651 0.25000000000000 1.008 > 6 25 H 0.14310251114349 0.07155125557174 0.25000000000000 1.008 > 7 26 H 0.64310251114349 0.07155125557174 0.25000000000000 1.008 > 7 27 H 0.14310251114349 0.57155125557174 0.25000000000000 1.008 > 7 28 H 0.64310251114349 0.57155125557174 0.25000000000000 1.008 > 7 29 H 0.35689748885651 0.42844874442826 0.75000000000000 1.008 > 8 30 H 0.85689748885651 0.42844874442826 0.75000000000000 1.008 > 8 31 H 0.35689748885651 0.92844874442826 0.75000000000000 1.008 > 8 32 H 0.85689748885651 0.92844874442826 0.75000000000000 1.008 > 8 33 H 0.07155125557174 0.14310251114349 0.75000000000000 1.008 > 9 34 H 0.57155125557174 0.14310251114349 0.75000000000000 1.008 > 9 35 H 0.07155125557174 0.64310251114349 0.75000000000000 1.008 > 9 36 H 0.57155125557174 0.64310251114349 0.75000000000000 1.008 > 9 37 H 0.42844874442826 0.07155125557174 0.25000000000000 1.008 > 10 38 H 0.92844874442826 0.07155125557174 0.25000000000000 1.008 > 10 39 H 0.42844874442826 0.57155125557174 0.25000000000000 1.008 > 10 40 H 0.92844874442826 0.57155125557174 0.25000000000000 1.008 > 10 41 H 0.23592325581427 0.26407674418573 0.87631060665313 1.008 > 11 42 H 0.73592325581427 0.26407674418573 0.87631060665313 1.008 > 11 43 H 0.23592325581427 0.76407674418573 0.87631060665313 1.008 > 11 44 H 0.73592325581427 0.76407674418573 0.87631060665313 1.008 > 11 45 H 0.26407674418573 0.02815348837146 0.37631060665313 1.008 > 12 46 H 0.76407674418573 0.02815348837146 0.37631060665313 1.008 > 12 47 H 0.26407674418573 0.52815348837146 0.37631060665313 1.008 > 12 48 H 0.76407674418573 0.52815348837146 0.37631060665313 1.008 > 12 49 H 0.47184651162854 0.23592325581427 0.37631060665313 1.008 > 13 50 H 0.97184651162854 0.23592325581427 0.37631060665313 1.008 > 13 51 H 0.47184651162854 0.73592325581427 0.37631060665313 1.008 > 13 52 H 0.97184651162854 0.73592325581427 0.37631060665313 1.008 > 13 53 H 0.02815348837146 0.26407674418573 0.87631060665313 1.008 > 14 54 H 0.52815348837146 0.26407674418573 0.87631060665313 1.008 > 14 55 H 0.02815348837146 0.76407674418573 0.87631060665313 1.008 > 14 56 H 0.52815348837146 0.76407674418573 0.87631060665313 1.008 > 14 57 H 0.23592325581427 0.47184651162854 0.87631060665313 1.008 > 15 58 H 0.73592325581427 0.47184651162854 0.87631060665313 1.008 > 15 59 H 0.23592325581427 0.97184651162854 0.87631060665313 1.008 > 15 60 H 0.73592325581427 0.97184651162854 0.87631060665313 1.008 > 15 61 H 0.26407674418573 0.23592325581427 0.12368939334687 1.008 > 16 62 H 0.76407674418573 0.23592325581427 0.12368939334687 1.008 > 16 63 H 0.26407674418573 0.73592325581427 0.12368939334687 1.008 > 16 64 H 0.76407674418573 0.73592325581427 0.12368939334687 1.008 > 16 65 H 0.26407674418573 0.02815348837146 0.12368939334687 1.008 > 17 66 H 0.76407674418573 0.02815348837146 0.12368939334687 1.008 > 17 67 H 0.26407674418573 0.52815348837146 0.12368939334687 1.008 > 17 68 H 0.76407674418573 0.52815348837146 0.12368939334687 1.008 > 17 69 H 0.26407674418573 0.23592325581427 0.37631060665313 1.008 > 18 70 H 0.76407674418573 0.23592325581427 0.37631060665313 1.008 > 18 71 H 0.26407674418573 0.73592325581427 0.37631060665313 1.008 > 18 72 H 0.76407674418573 0.73592325581427 0.37631060665313 1.008 > 18 *73 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 19 74 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 19 75 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 19 76 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 19 77 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 20 78 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 20 79 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 20 80 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 20 *81 Re 0.16666666666667 0.33333333333333 0.75000000000000 186.207 > 21 82 Re 0.66666666666667 0.33333333333333 0.75000000000000 186.207 > 21 83 Re 0.16666666666667 0.83333333333333 0.75000000000000 186.207 > 21 84 Re 0.66666666666667 0.83333333333333 0.75000000000000 186.207 > 21 85 Re 0.33333333333333 0.16666666666667 0.25000000000000 186.207 > 22 86 Re 0.83333333333333 0.16666666666667 0.25000000000000 186.207 > 22 87 Re 0.33333333333333 0.66666666666667 0.25000000000000 186.207 > 22 88 Re 0.83333333333333 0.66666666666667 0.25000000000000 186.207 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0120406 -0.0000000 0.0000000 0.0000000 4.0120406 0.0000000 0.0000000 0.0000000 4.3491954 -------------------------- Born effective charges -------------------------- 1 H 0.0906000 -0.0000000 0.0000000 -0.0000000 -0.2078425 0.4468599 0.0000000 0.4926250 -0.2781758 2 H -0.1332319 0.1292294 0.3869920 0.1292294 0.0159894 -0.2234299 0.4266258 -0.2463125 -0.2781758 3 H -0.1332319 -0.1292294 -0.3869920 -0.1292294 0.0159894 -0.2234299 -0.4266258 -0.2463125 -0.2781758 4 H -0.1332319 -0.1292294 0.3869920 -0.1292294 0.0159894 0.2234299 0.4266258 0.2463125 -0.2781758 5 H -0.3789569 0.3656044 0.0000000 0.3656044 0.0432068 0.0000000 0.0000000 -0.0000000 0.1180837 6 H 0.2542886 -0.0000000 0.0000000 -0.0000000 -0.5900387 0.0000000 0.0000000 -0.0000000 0.1180837 7 H -0.3789569 -0.3656044 0.0000000 -0.3656044 0.0432068 0.0000000 0.0000000 -0.0000000 0.1180837 8 H -0.3789569 -0.3656044 0.0000000 -0.3656044 0.0432068 0.0000000 0.0000000 -0.0000000 0.1180837 9 H 0.2542886 -0.0000000 0.0000000 -0.0000000 -0.5900387 0.0000000 0.0000000 -0.0000000 0.1180837 10 H -0.3789569 0.3656044 0.0000000 0.3656044 0.0432068 0.0000000 0.0000000 -0.0000000 0.1180837 11 H -0.1332319 0.1292294 -0.3869920 0.1292294 0.0159894 0.2234299 -0.4266258 0.2463125 -0.2781758 12 H 0.0906000 -0.0000000 0.0000000 -0.0000000 -0.2078425 0.4468599 0.0000000 0.4926250 -0.2781758 13 H -0.1332319 -0.1292294 -0.3869920 -0.1292294 0.0159894 -0.2234299 -0.4266258 -0.2463125 -0.2781758 14 H -0.1332319 -0.1292294 0.3869920 -0.1292294 0.0159894 0.2234299 0.4266258 0.2463125 -0.2781758 15 H 0.0906000 -0.0000000 -0.0000000 -0.0000000 -0.2078425 -0.4468599 -0.0000000 -0.4926250 -0.2781758 16 H -0.1332319 0.1292294 -0.3869920 0.1292294 0.0159894 0.2234299 -0.4266258 0.2463125 -0.2781758 17 H 0.0906000 -0.0000000 -0.0000000 -0.0000000 -0.2078425 -0.4468599 -0.0000000 -0.4926250 -0.2781758 18 H -0.1332319 0.1292294 0.3869920 0.1292294 0.0159894 -0.2234299 0.4266258 -0.2463125 -0.2781758 19 Ba 2.6623950 -0.0000000 0.0000000 0.0000000 2.6623950 0.0000000 0.0000000 -0.0000000 3.1229609 20 Ba 2.6623950 -0.0000000 0.0000000 0.0000000 2.6623950 0.0000000 0.0000000 -0.0000000 3.1229609 21 Re -1.8070423 0.0000000 0.0000000 0.0000000 -1.8070423 0.0000000 0.0000000 -0.0000000 -1.8081574 22 Re -1.8070423 0.0000000 0.0000000 0.0000000 -1.8070423 0.0000000 0.0000000 -0.0000000 -1.8081574 ---------------------------------------------------------------------------- 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: 264/264 Permutation basis: 8976/8976 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 442 Number of blocks in projector: 268 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 221 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 140 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 81 Use standard eigh solver. Tree of FC basis block matrices: - (442, 430), data: False |-- (81, 77), data: True |-- (140, 138), data: True |-- (221, 215), data: True ----- Solver_atoms: 1 -- 88 / 88 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 160 - Time: 0.265 Solver_block: 160 / 160 - Time: 0.176 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.448 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 264/264 Permutation basis: 8976/8976 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 442 Number of blocks in projector: 268 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 221 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 140 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 81 Use standard eigh solver. Tree of FC basis block matrices: - (442, 430), data: False |-- (81, 77), data: True |-- (140, 138), data: True |-- (221, 215), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:40:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:40:26]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.063481225820377 0.000000000000000 0.000000000000000 b -2.531740612910188 4.385103373146016 0.000000000000000 c 0.000000000000000 0.000000000000000 9.486387750000000 Atomic positions (fractional): 1 H 0.47184651162854 0.94369302325709 0.62368939334687 1.008 2 H 0.47184651162854 0.52815348837146 0.62368939334687 1.008 3 H 0.05630697674291 0.52815348837146 0.62368939334687 1.008 4 H 0.94369302325709 0.47184651162854 0.12368939334687 1.008 5 H 0.14310251114349 0.85689748885651 0.75000000000000 1.008 6 H 0.85689748885651 0.71379497771303 0.25000000000000 1.008 7 H 0.28620502228697 0.14310251114349 0.25000000000000 1.008 8 H 0.71379497771303 0.85689748885651 0.75000000000000 1.008 9 H 0.14310251114349 0.28620502228697 0.75000000000000 1.008 10 H 0.85689748885651 0.14310251114349 0.25000000000000 1.008 11 H 0.47184651162854 0.52815348837146 0.87631060665313 1.008 12 H 0.52815348837146 0.05630697674291 0.37631060665313 1.008 13 H 0.94369302325709 0.47184651162854 0.37631060665313 1.008 14 H 0.05630697674291 0.52815348837146 0.87631060665313 1.008 15 H 0.47184651162854 0.94369302325709 0.87631060665313 1.008 16 H 0.52815348837146 0.47184651162854 0.12368939334687 1.008 17 H 0.52815348837146 0.05630697674291 0.12368939334687 1.008 18 H 0.52815348837146 0.47184651162854 0.37631060665313 1.008 19 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 20 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 21 Re 0.33333333333333 0.66666666666667 0.75000000000000 186.207 22 Re 0.66666666666667 0.33333333333333 0.25000000000000 186.207 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.126962451640754 0.000000000000000 0.000000000000000 b -5.063481225820376 8.770206746292033 0.000000000000000 c 0.000000000000000 0.000000000000000 9.486387750000000 Atomic positions (fractional): 1 H 0.23592325581427 0.47184651162854 0.62368939334687 1.008 > 1 2 H 0.73592325581427 0.47184651162854 0.62368939334687 1.008 > 1 3 H 0.23592325581427 0.97184651162854 0.62368939334687 1.008 > 1 4 H 0.73592325581427 0.97184651162854 0.62368939334687 1.008 > 1 5 H 0.23592325581427 0.26407674418573 0.62368939334687 1.008 > 5 6 H 0.73592325581427 0.26407674418573 0.62368939334687 1.008 > 5 7 H 0.23592325581427 0.76407674418573 0.62368939334687 1.008 > 5 8 H 0.73592325581427 0.76407674418573 0.62368939334687 1.008 > 5 9 H 0.02815348837146 0.26407674418573 0.62368939334687 1.008 > 9 10 H 0.52815348837146 0.26407674418573 0.62368939334687 1.008 > 9 11 H 0.02815348837146 0.76407674418573 0.62368939334687 1.008 > 9 12 H 0.52815348837146 0.76407674418573 0.62368939334687 1.008 > 9 13 H 0.47184651162854 0.23592325581427 0.12368939334687 1.008 > 13 14 H 0.97184651162854 0.23592325581427 0.12368939334687 1.008 > 13 15 H 0.47184651162854 0.73592325581427 0.12368939334687 1.008 > 13 16 H 0.97184651162854 0.73592325581427 0.12368939334687 1.008 > 13 17 H 0.07155125557174 0.42844874442826 0.75000000000000 1.008 > 17 18 H 0.57155125557174 0.42844874442826 0.75000000000000 1.008 > 17 19 H 0.07155125557174 0.92844874442826 0.75000000000000 1.008 > 17 20 H 0.57155125557174 0.92844874442826 0.75000000000000 1.008 > 17 21 H 0.42844874442826 0.35689748885651 0.25000000000000 1.008 > 21 22 H 0.92844874442826 0.35689748885651 0.25000000000000 1.008 > 21 23 H 0.42844874442826 0.85689748885651 0.25000000000000 1.008 > 21 24 H 0.92844874442826 0.85689748885651 0.25000000000000 1.008 > 21 25 H 0.14310251114349 0.07155125557174 0.25000000000000 1.008 > 25 26 H 0.64310251114349 0.07155125557174 0.25000000000000 1.008 > 25 27 H 0.14310251114349 0.57155125557174 0.25000000000000 1.008 > 25 28 H 0.64310251114349 0.57155125557174 0.25000000000000 1.008 > 25 29 H 0.35689748885651 0.42844874442826 0.75000000000000 1.008 > 29 30 H 0.85689748885651 0.42844874442826 0.75000000000000 1.008 > 29 31 H 0.35689748885651 0.92844874442826 0.75000000000000 1.008 > 29 32 H 0.85689748885651 0.92844874442826 0.75000000000000 1.008 > 29 33 H 0.07155125557174 0.14310251114349 0.75000000000000 1.008 > 33 34 H 0.57155125557174 0.14310251114349 0.75000000000000 1.008 > 33 35 H 0.07155125557174 0.64310251114349 0.75000000000000 1.008 > 33 36 H 0.57155125557174 0.64310251114349 0.75000000000000 1.008 > 33 37 H 0.42844874442826 0.07155125557174 0.25000000000000 1.008 > 37 38 H 0.92844874442826 0.07155125557174 0.25000000000000 1.008 > 37 39 H 0.42844874442826 0.57155125557174 0.25000000000000 1.008 > 37 40 H 0.92844874442826 0.57155125557174 0.25000000000000 1.008 > 37 41 H 0.23592325581427 0.26407674418573 0.87631060665313 1.008 > 41 42 H 0.73592325581427 0.26407674418573 0.87631060665313 1.008 > 41 43 H 0.23592325581427 0.76407674418573 0.87631060665313 1.008 > 41 44 H 0.73592325581427 0.76407674418573 0.87631060665313 1.008 > 41 45 H 0.26407674418573 0.02815348837146 0.37631060665313 1.008 > 45 46 H 0.76407674418573 0.02815348837146 0.37631060665313 1.008 > 45 47 H 0.26407674418573 0.52815348837146 0.37631060665313 1.008 > 45 48 H 0.76407674418573 0.52815348837146 0.37631060665313 1.008 > 45 49 H 0.47184651162854 0.23592325581427 0.37631060665313 1.008 > 49 50 H 0.97184651162854 0.23592325581427 0.37631060665313 1.008 > 49 51 H 0.47184651162854 0.73592325581427 0.37631060665313 1.008 > 49 52 H 0.97184651162854 0.73592325581427 0.37631060665313 1.008 > 49 53 H 0.02815348837146 0.26407674418573 0.87631060665313 1.008 > 53 54 H 0.52815348837146 0.26407674418573 0.87631060665313 1.008 > 53 55 H 0.02815348837146 0.76407674418573 0.87631060665313 1.008 > 53 56 H 0.52815348837146 0.76407674418573 0.87631060665313 1.008 > 53 57 H 0.23592325581427 0.47184651162854 0.87631060665313 1.008 > 57 58 H 0.73592325581427 0.47184651162854 0.87631060665313 1.008 > 57 59 H 0.23592325581427 0.97184651162854 0.87631060665313 1.008 > 57 60 H 0.73592325581427 0.97184651162854 0.87631060665313 1.008 > 57 61 H 0.26407674418573 0.23592325581427 0.12368939334687 1.008 > 61 62 H 0.76407674418573 0.23592325581427 0.12368939334687 1.008 > 61 63 H 0.26407674418573 0.73592325581427 0.12368939334687 1.008 > 61 64 H 0.76407674418573 0.73592325581427 0.12368939334687 1.008 > 61 65 H 0.26407674418573 0.02815348837146 0.12368939334687 1.008 > 65 66 H 0.76407674418573 0.02815348837146 0.12368939334687 1.008 > 65 67 H 0.26407674418573 0.52815348837146 0.12368939334687 1.008 > 65 68 H 0.76407674418573 0.52815348837146 0.12368939334687 1.008 > 65 69 H 0.26407674418573 0.23592325581427 0.37631060665313 1.008 > 69 70 H 0.76407674418573 0.23592325581427 0.37631060665313 1.008 > 69 71 H 0.26407674418573 0.73592325581427 0.37631060665313 1.008 > 69 72 H 0.76407674418573 0.73592325581427 0.37631060665313 1.008 > 69 73 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 73 74 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 73 75 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 73 76 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 73 77 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 77 78 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 77 79 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 77 80 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 77 81 Re 0.16666666666667 0.33333333333333 0.75000000000000 186.207 > 81 82 Re 0.66666666666667 0.33333333333333 0.75000000000000 186.207 > 81 83 Re 0.16666666666667 0.83333333333333 0.75000000000000 186.207 > 81 84 Re 0.66666666666667 0.83333333333333 0.75000000000000 186.207 > 81 85 Re 0.33333333333333 0.16666666666667 0.25000000000000 186.207 > 85 86 Re 0.83333333333333 0.16666666666667 0.25000000000000 186.207 > 85 87 Re 0.33333333333333 0.66666666666667 0.25000000000000 186.207 > 85 88 Re 0.83333333333333 0.66666666666667 0.25000000000000 186.207 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0120406 -0.0000000 0.0000000 0.0000000 4.0120406 0.0000000 0.0000000 0.0000000 4.3491954 -------------------------- Born effective charges -------------------------- 1 H 0.0906000 -0.0000000 0.0000000 -0.0000000 -0.2078425 0.4468599 0.0000000 0.4926250 -0.2781758 2 H -0.1332319 0.1292294 0.3869920 0.1292294 0.0159894 -0.2234299 0.4266258 -0.2463125 -0.2781758 3 H -0.1332319 -0.1292294 -0.3869920 -0.1292294 0.0159894 -0.2234299 -0.4266258 -0.2463125 -0.2781758 4 H -0.1332319 -0.1292294 0.3869920 -0.1292294 0.0159894 0.2234299 0.4266258 0.2463125 -0.2781758 5 H -0.3789569 0.3656044 0.0000000 0.3656044 0.0432068 0.0000000 0.0000000 -0.0000000 0.1180837 6 H 0.2542886 -0.0000000 0.0000000 -0.0000000 -0.5900387 0.0000000 0.0000000 -0.0000000 0.1180837 7 H -0.3789569 -0.3656044 0.0000000 -0.3656044 0.0432068 0.0000000 0.0000000 -0.0000000 0.1180837 8 H -0.3789569 -0.3656044 0.0000000 -0.3656044 0.0432068 0.0000000 0.0000000 -0.0000000 0.1180837 9 H 0.2542886 -0.0000000 0.0000000 -0.0000000 -0.5900387 0.0000000 0.0000000 -0.0000000 0.1180837 10 H -0.3789569 0.3656044 0.0000000 0.3656044 0.0432068 0.0000000 0.0000000 -0.0000000 0.1180837 11 H -0.1332319 0.1292294 -0.3869920 0.1292294 0.0159894 0.2234299 -0.4266258 0.2463125 -0.2781758 12 H 0.0906000 -0.0000000 0.0000000 -0.0000000 -0.2078425 0.4468599 0.0000000 0.4926250 -0.2781758 13 H -0.1332319 -0.1292294 -0.3869920 -0.1292294 0.0159894 -0.2234299 -0.4266258 -0.2463125 -0.2781758 14 H -0.1332319 -0.1292294 0.3869920 -0.1292294 0.0159894 0.2234299 0.4266258 0.2463125 -0.2781758 15 H 0.0906000 -0.0000000 -0.0000000 -0.0000000 -0.2078425 -0.4468599 -0.0000000 -0.4926250 -0.2781758 16 H -0.1332319 0.1292294 -0.3869920 0.1292294 0.0159894 0.2234299 -0.4266258 0.2463125 -0.2781758 17 H 0.0906000 -0.0000000 -0.0000000 -0.0000000 -0.2078425 -0.4468599 -0.0000000 -0.4926250 -0.2781758 18 H -0.1332319 0.1292294 0.3869920 0.1292294 0.0159894 -0.2234299 0.4266258 -0.2463125 -0.2781758 19 Ba 2.6623950 -0.0000000 0.0000000 0.0000000 2.6623950 0.0000000 0.0000000 -0.0000000 3.1229609 20 Ba 2.6623950 -0.0000000 0.0000000 0.0000000 2.6623950 0.0000000 0.0000000 -0.0000000 3.1229609 21 Re -1.8070423 0.0000000 0.0000000 0.0000000 -1.8070423 0.0000000 0.0000000 -0.0000000 -1.8081574 22 Re -1.8070423 0.0000000 0.0000000 0.0000000 -1.8070423 0.0000000 0.0000000 -0.0000000 -1.8081574 ---------------------------------------------------------------------------- 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): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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: 0.00000030 (xxy) 0.00000030 (xxy) 0.00000030 (xyx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:40:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:40:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.063481225820377 0.000000000000000 0.000000000000000 b -2.531740612910188 4.385103373146016 0.000000000000000 c 0.000000000000000 0.000000000000000 9.486387750000000 Atomic positions (fractional): 1 H 0.47184651162854 0.94369302325709 0.62368939334687 1.008 2 H 0.47184651162854 0.52815348837146 0.62368939334687 1.008 3 H 0.05630697674291 0.52815348837146 0.62368939334687 1.008 4 H 0.94369302325709 0.47184651162854 0.12368939334687 1.008 5 H 0.14310251114349 0.85689748885651 0.75000000000000 1.008 6 H 0.85689748885651 0.71379497771303 0.25000000000000 1.008 7 H 0.28620502228697 0.14310251114349 0.25000000000000 1.008 8 H 0.71379497771303 0.85689748885651 0.75000000000000 1.008 9 H 0.14310251114349 0.28620502228697 0.75000000000000 1.008 10 H 0.85689748885651 0.14310251114349 0.25000000000000 1.008 11 H 0.47184651162854 0.52815348837146 0.87631060665313 1.008 12 H 0.52815348837146 0.05630697674291 0.37631060665313 1.008 13 H 0.94369302325709 0.47184651162854 0.37631060665313 1.008 14 H 0.05630697674291 0.52815348837146 0.87631060665313 1.008 15 H 0.47184651162854 0.94369302325709 0.87631060665313 1.008 16 H 0.52815348837146 0.47184651162854 0.12368939334687 1.008 17 H 0.52815348837146 0.05630697674291 0.12368939334687 1.008 18 H 0.52815348837146 0.47184651162854 0.37631060665313 1.008 19 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 20 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 21 Re 0.33333333333333 0.66666666666667 0.75000000000000 186.207 22 Re 0.66666666666667 0.33333333333333 0.25000000000000 186.207 -------------------------------- supercell --------------------------------- Lattice vectors: a 10.126962451640754 0.000000000000000 0.000000000000000 b -5.063481225820376 8.770206746292033 0.000000000000000 c 0.000000000000000 0.000000000000000 9.486387750000000 Atomic positions (fractional): 1 H 0.23592325581427 0.47184651162854 0.62368939334687 1.008 > 1 2 H 0.73592325581427 0.47184651162854 0.62368939334687 1.008 > 1 3 H 0.23592325581427 0.97184651162854 0.62368939334687 1.008 > 1 4 H 0.73592325581427 0.97184651162854 0.62368939334687 1.008 > 1 5 H 0.23592325581427 0.26407674418573 0.62368939334687 1.008 > 5 6 H 0.73592325581427 0.26407674418573 0.62368939334687 1.008 > 5 7 H 0.23592325581427 0.76407674418573 0.62368939334687 1.008 > 5 8 H 0.73592325581427 0.76407674418573 0.62368939334687 1.008 > 5 9 H 0.02815348837146 0.26407674418573 0.62368939334687 1.008 > 9 10 H 0.52815348837146 0.26407674418573 0.62368939334687 1.008 > 9 11 H 0.02815348837146 0.76407674418573 0.62368939334687 1.008 > 9 12 H 0.52815348837146 0.76407674418573 0.62368939334687 1.008 > 9 13 H 0.47184651162854 0.23592325581427 0.12368939334687 1.008 > 13 14 H 0.97184651162854 0.23592325581427 0.12368939334687 1.008 > 13 15 H 0.47184651162854 0.73592325581427 0.12368939334687 1.008 > 13 16 H 0.97184651162854 0.73592325581427 0.12368939334687 1.008 > 13 17 H 0.07155125557174 0.42844874442826 0.75000000000000 1.008 > 17 18 H 0.57155125557174 0.42844874442826 0.75000000000000 1.008 > 17 19 H 0.07155125557174 0.92844874442826 0.75000000000000 1.008 > 17 20 H 0.57155125557174 0.92844874442826 0.75000000000000 1.008 > 17 21 H 0.42844874442826 0.35689748885651 0.25000000000000 1.008 > 21 22 H 0.92844874442826 0.35689748885651 0.25000000000000 1.008 > 21 23 H 0.42844874442826 0.85689748885651 0.25000000000000 1.008 > 21 24 H 0.92844874442826 0.85689748885651 0.25000000000000 1.008 > 21 25 H 0.14310251114349 0.07155125557174 0.25000000000000 1.008 > 25 26 H 0.64310251114349 0.07155125557174 0.25000000000000 1.008 > 25 27 H 0.14310251114349 0.57155125557174 0.25000000000000 1.008 > 25 28 H 0.64310251114349 0.57155125557174 0.25000000000000 1.008 > 25 29 H 0.35689748885651 0.42844874442826 0.75000000000000 1.008 > 29 30 H 0.85689748885651 0.42844874442826 0.75000000000000 1.008 > 29 31 H 0.35689748885651 0.92844874442826 0.75000000000000 1.008 > 29 32 H 0.85689748885651 0.92844874442826 0.75000000000000 1.008 > 29 33 H 0.07155125557174 0.14310251114349 0.75000000000000 1.008 > 33 34 H 0.57155125557174 0.14310251114349 0.75000000000000 1.008 > 33 35 H 0.07155125557174 0.64310251114349 0.75000000000000 1.008 > 33 36 H 0.57155125557174 0.64310251114349 0.75000000000000 1.008 > 33 37 H 0.42844874442826 0.07155125557174 0.25000000000000 1.008 > 37 38 H 0.92844874442826 0.07155125557174 0.25000000000000 1.008 > 37 39 H 0.42844874442826 0.57155125557174 0.25000000000000 1.008 > 37 40 H 0.92844874442826 0.57155125557174 0.25000000000000 1.008 > 37 41 H 0.23592325581427 0.26407674418573 0.87631060665313 1.008 > 41 42 H 0.73592325581427 0.26407674418573 0.87631060665313 1.008 > 41 43 H 0.23592325581427 0.76407674418573 0.87631060665313 1.008 > 41 44 H 0.73592325581427 0.76407674418573 0.87631060665313 1.008 > 41 45 H 0.26407674418573 0.02815348837146 0.37631060665313 1.008 > 45 46 H 0.76407674418573 0.02815348837146 0.37631060665313 1.008 > 45 47 H 0.26407674418573 0.52815348837146 0.37631060665313 1.008 > 45 48 H 0.76407674418573 0.52815348837146 0.37631060665313 1.008 > 45 49 H 0.47184651162854 0.23592325581427 0.37631060665313 1.008 > 49 50 H 0.97184651162854 0.23592325581427 0.37631060665313 1.008 > 49 51 H 0.47184651162854 0.73592325581427 0.37631060665313 1.008 > 49 52 H 0.97184651162854 0.73592325581427 0.37631060665313 1.008 > 49 53 H 0.02815348837146 0.26407674418573 0.87631060665313 1.008 > 53 54 H 0.52815348837146 0.26407674418573 0.87631060665313 1.008 > 53 55 H 0.02815348837146 0.76407674418573 0.87631060665313 1.008 > 53 56 H 0.52815348837146 0.76407674418573 0.87631060665313 1.008 > 53 57 H 0.23592325581427 0.47184651162854 0.87631060665313 1.008 > 57 58 H 0.73592325581427 0.47184651162854 0.87631060665313 1.008 > 57 59 H 0.23592325581427 0.97184651162854 0.87631060665313 1.008 > 57 60 H 0.73592325581427 0.97184651162854 0.87631060665313 1.008 > 57 61 H 0.26407674418573 0.23592325581427 0.12368939334687 1.008 > 61 62 H 0.76407674418573 0.23592325581427 0.12368939334687 1.008 > 61 63 H 0.26407674418573 0.73592325581427 0.12368939334687 1.008 > 61 64 H 0.76407674418573 0.73592325581427 0.12368939334687 1.008 > 61 65 H 0.26407674418573 0.02815348837146 0.12368939334687 1.008 > 65 66 H 0.76407674418573 0.02815348837146 0.12368939334687 1.008 > 65 67 H 0.26407674418573 0.52815348837146 0.12368939334687 1.008 > 65 68 H 0.76407674418573 0.52815348837146 0.12368939334687 1.008 > 65 69 H 0.26407674418573 0.23592325581427 0.37631060665313 1.008 > 69 70 H 0.76407674418573 0.23592325581427 0.37631060665313 1.008 > 69 71 H 0.26407674418573 0.73592325581427 0.37631060665313 1.008 > 69 72 H 0.76407674418573 0.73592325581427 0.37631060665313 1.008 > 69 73 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 73 74 Ba 0.50000000000000 0.00000000000000 0.00000000000000 137.327 > 73 75 Ba 0.00000000000000 0.50000000000000 0.00000000000000 137.327 > 73 76 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 73 77 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 77 78 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 77 79 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 77 80 Ba 0.50000000000000 0.50000000000000 0.50000000000000 137.327 > 77 81 Re 0.16666666666667 0.33333333333333 0.75000000000000 186.207 > 81 82 Re 0.66666666666667 0.33333333333333 0.75000000000000 186.207 > 81 83 Re 0.16666666666667 0.83333333333333 0.75000000000000 186.207 > 81 84 Re 0.66666666666667 0.83333333333333 0.75000000000000 186.207 > 81 85 Re 0.33333333333333 0.16666666666667 0.25000000000000 186.207 > 85 86 Re 0.83333333333333 0.16666666666667 0.25000000000000 186.207 > 85 87 Re 0.33333333333333 0.66666666666667 0.25000000000000 186.207 > 85 88 Re 0.83333333333333 0.66666666666667 0.25000000000000 186.207 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.0120406 -0.0000000 0.0000000 0.0000000 4.0120406 0.0000000 0.0000000 0.0000000 4.3491954 -------------------------- Born effective charges -------------------------- 1 H 0.0906000 -0.0000000 0.0000000 -0.0000000 -0.2078425 0.4468599 0.0000000 0.4926250 -0.2781758 2 H -0.1332319 0.1292294 0.3869920 0.1292294 0.0159894 -0.2234299 0.4266258 -0.2463125 -0.2781758 3 H -0.1332319 -0.1292294 -0.3869920 -0.1292294 0.0159894 -0.2234299 -0.4266258 -0.2463125 -0.2781758 4 H -0.1332319 -0.1292294 0.3869920 -0.1292294 0.0159894 0.2234299 0.4266258 0.2463125 -0.2781758 5 H -0.3789569 0.3656044 0.0000000 0.3656044 0.0432068 0.0000000 0.0000000 -0.0000000 0.1180837 6 H 0.2542886 -0.0000000 0.0000000 -0.0000000 -0.5900387 0.0000000 0.0000000 -0.0000000 0.1180837 7 H -0.3789569 -0.3656044 0.0000000 -0.3656044 0.0432068 0.0000000 0.0000000 -0.0000000 0.1180837 8 H -0.3789569 -0.3656044 0.0000000 -0.3656044 0.0432068 0.0000000 0.0000000 -0.0000000 0.1180837 9 H 0.2542886 -0.0000000 0.0000000 -0.0000000 -0.5900387 0.0000000 0.0000000 -0.0000000 0.1180837 10 H -0.3789569 0.3656044 0.0000000 0.3656044 0.0432068 0.0000000 0.0000000 -0.0000000 0.1180837 11 H -0.1332319 0.1292294 -0.3869920 0.1292294 0.0159894 0.2234299 -0.4266258 0.2463125 -0.2781758 12 H 0.0906000 -0.0000000 0.0000000 -0.0000000 -0.2078425 0.4468599 0.0000000 0.4926250 -0.2781758 13 H -0.1332319 -0.1292294 -0.3869920 -0.1292294 0.0159894 -0.2234299 -0.4266258 -0.2463125 -0.2781758 14 H -0.1332319 -0.1292294 0.3869920 -0.1292294 0.0159894 0.2234299 0.4266258 0.2463125 -0.2781758 15 H 0.0906000 -0.0000000 -0.0000000 -0.0000000 -0.2078425 -0.4468599 -0.0000000 -0.4926250 -0.2781758 16 H -0.1332319 0.1292294 -0.3869920 0.1292294 0.0159894 0.2234299 -0.4266258 0.2463125 -0.2781758 17 H 0.0906000 -0.0000000 -0.0000000 -0.0000000 -0.2078425 -0.4468599 -0.0000000 -0.4926250 -0.2781758 18 H -0.1332319 0.1292294 0.3869920 0.1292294 0.0159894 -0.2234299 0.4266258 -0.2463125 -0.2781758 19 Ba 2.6623950 -0.0000000 0.0000000 0.0000000 2.6623950 0.0000000 0.0000000 -0.0000000 3.1229609 20 Ba 2.6623950 -0.0000000 0.0000000 0.0000000 2.6623950 0.0000000 0.0000000 -0.0000000 3.1229609 21 Re -1.8070423 0.0000000 0.0000000 0.0000000 -1.8070423 0.0000000 0.0000000 -0.0000000 -1.8081574 22 Re -1.8070423 0.0000000 0.0000000 0.0000000 -1.8070423 0.0000000 0.0000000 -0.0000000 -1.8081574 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000030 (xxy) 0.00000030 (xxy) 0.00000030 (xyx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 11 11 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: 0.70, Number of G-points: 325, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/48) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 2.71e-05 2.71e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 2.022 ( 0.000 0.000 0.000) 0.000 2.022 ( 0.000 0.000 0.000) 0.000 2.053 ( 0.000 0.000 0.000) 0.000 2.053 ( 0.000 0.000 0.000) 0.000 2.658 ( 0.000 0.000 0.000) 0.000 2.658 ( 0.000 0.000 0.000) 0.000 3.094 ( 0.000 0.000 0.000) 0.000 3.250 ( 0.000 0.000 0.000) 0.000 4.131 ( 0.000 0.000 0.000) 0.000 6.773 ( 0.000 0.000 0.000) 0.000 7.116 ( 0.000 0.000 0.000) 0.000 9.246 ( 0.000 0.000 0.000) 0.000 9.246 ( 0.000 0.000 0.000) 0.000 9.272 ( 0.000 0.000 0.000) 0.000 9.272 ( 0.000 0.000 0.000) 0.000 9.866 ( 0.000 0.000 0.000) 0.000 9.866 ( 0.000 0.000 0.000) 0.000 9.870 ( 0.000 0.000 0.000) 0.000 9.870 ( 0.000 0.000 0.000) 0.000 20.323 ( 0.000 0.000 0.000) 0.000 20.323 ( 0.000 0.000 0.000) 0.000 20.646 ( 0.000 0.000 0.000) 0.000 20.646 ( 0.000 0.000 0.000) 0.000 22.331 ( 0.000 0.000 0.000) 0.000 23.363 ( 0.000 0.000 0.000) 0.000 25.358 ( 0.000 0.000 0.000) 0.000 25.358 ( 0.000 0.000 0.000) 0.000 25.518 ( 0.000 0.000 0.000) 0.000 25.518 ( 0.000 0.000 0.000) 0.000 25.676 ( 0.000 0.000 0.000) 0.000 25.942 ( 0.000 0.000 0.000) 0.000 26.304 ( 0.000 0.000 0.000) 0.000 26.374 ( 0.000 0.000 0.000) 0.000 27.559 ( 0.000 0.000 0.000) 0.000 27.575 ( 0.000 0.000 0.000) 0.000 28.675 ( 0.000 0.000 0.000) 0.000 28.732 ( 0.000 0.000 0.000) 0.000 29.640 ( 0.000 0.000 0.000) 0.000 29.640 ( 0.000 0.000 0.000) 0.000 29.792 ( 0.000 0.000 0.000) 0.000 29.792 ( 0.000 0.000 0.000) 0.000 32.109 ( 0.000 0.000 0.000) 0.000 32.109 ( 0.000 0.000 0.000) 0.000 32.153 ( 0.000 0.000 0.000) 0.000 32.153 ( 0.000 0.000 0.000) 0.000 56.109 ( 0.000 0.000 0.000) 0.000 56.591 ( 0.000 0.000 0.000) 0.000 56.591 ( 0.000 0.000 0.000) 0.000 57.159 ( 0.000 0.000 0.000) 0.000 57.187 ( 0.000 0.000 0.000) 0.000 57.187 ( 0.000 0.000 0.000) 0.000 57.905 ( 0.000 0.000 0.000) 0.000 57.905 ( 0.000 0.000 0.000) 0.000 58.346 ( 0.000 0.000 0.000) 0.000 58.346 ( 0.000 0.000 0.000) 0.000 59.574 ( 0.000 0.000 0.000) 0.000 59.689 ( 0.000 0.000 0.000) 0.000 62.166 ( 0.000 0.000 0.000) 0.000 62.166 ( 0.000 0.000 0.000) 0.000 62.304 ( 0.000 0.000 0.000) 0.000 62.304 ( 0.000 0.000 0.000) 0.000 62.833 ( 0.000 0.000 0.000) 0.000 62.934 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/48) ======================= q-point: ( 0.09 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 2.71e-05 2.71e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.389 ( 15.378 8.878 0.000) 17.757 0.485 ( 19.985 11.538 0.000) 23.076 0.702 ( 28.702 16.571 0.000) 33.142 2.026 ( 0.381 0.220 0.000) 0.440 2.066 ( 1.022 0.590 0.000) 1.180 2.082 ( 2.094 1.209 0.000) 2.418 2.082 ( 4.675 2.699 0.000) 5.398 2.657 ( -0.077 -0.044 0.000) 0.089 3.080 ( -1.211 -0.699 0.000) 1.399 3.201 ( -3.889 -2.245 0.000) 4.490 4.026 ( -4.574 -2.641 0.000) 5.282 4.065 ( -4.336 -2.503 0.000) 5.007 6.827 ( 4.421 2.553 0.000) 5.105 7.141 ( 2.113 1.220 0.000) 2.440 9.216 ( -2.417 -1.396 0.000) 2.791 9.249 ( -1.945 -1.123 0.000) 2.246 9.259 ( 1.157 0.668 0.000) 1.335 9.294 ( 1.753 1.012 0.000) 2.024 9.846 ( -0.852 -0.492 0.000) 0.984 9.852 ( -0.327 -0.189 0.000) 0.378 9.891 ( 1.016 0.587 0.000) 1.174 9.896 ( 1.342 0.775 0.000) 1.549 20.333 ( 0.871 0.503 0.000) 1.006 20.641 ( -0.364 -0.210 0.000) 0.420 20.712 ( 5.288 3.053 0.000) 6.106 21.208 ( 2.063 1.191 0.000) 2.382 22.347 ( 1.291 0.745 0.000) 1.491 23.334 ( -2.336 -1.349 0.000) 2.698 25.365 ( 0.588 0.339 0.000) 0.679 25.367 ( 0.728 0.421 0.000) 0.841 25.511 ( -0.621 -0.359 0.000) 0.717 25.515 ( -0.253 -0.146 0.000) 0.292 25.683 ( 0.622 0.359 0.000) 0.718 25.927 ( -1.265 -0.730 0.000) 1.460 26.304 ( -0.000 -0.000 0.000) 0.000 26.376 ( 0.117 0.068 0.000) 0.136 27.579 ( 1.574 0.909 0.000) 1.818 27.589 ( 1.144 0.661 0.000) 1.321 28.671 ( -0.345 -0.199 0.000) 0.398 28.719 ( -1.081 -0.624 0.000) 1.249 29.629 ( -0.836 -0.483 0.000) 0.966 29.649 ( 0.730 0.421 0.000) 0.843 29.774 ( -1.442 -0.833 0.000) 1.665 29.788 ( -0.267 -0.154 0.000) 0.308 32.112 ( 0.198 0.114 0.000) 0.228 32.116 ( 0.555 0.321 0.000) 0.641 32.153 ( -0.003 -0.002 0.000) 0.004 32.158 ( 0.411 0.237 0.000) 0.474 56.115 ( 0.431 0.249 0.000) 0.498 56.601 ( 0.793 0.458 0.000) 0.915 57.023 ( -9.831 -5.676 0.000) 11.352 57.135 ( -2.954 -1.705 0.000) 3.410 57.174 ( -1.044 -0.603 0.000) 1.206 57.253 ( 1.630 0.941 0.000) 1.882 57.912 ( 0.610 0.352 0.000) 0.704 57.985 ( 5.277 3.047 0.000) 6.094 58.330 ( -1.162 -0.671 0.000) 1.342 58.336 ( -0.776 -0.448 0.000) 0.896 59.564 ( -0.842 -0.486 0.000) 0.972 59.671 ( -1.407 -0.812 0.000) 1.625 62.168 ( 0.151 0.087 0.000) 0.175 62.300 ( -0.351 -0.203 0.000) 0.405 62.305 ( 0.045 0.026 0.000) 0.052 62.442 ( 0.678 0.391 0.000) 0.783 62.857 ( 1.903 1.099 0.000) 2.198 62.936 ( 0.210 0.121 0.000) 0.242 ======================= Grid point 2 (3/48) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 2.71e-05 2.71e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( 11.749 6.783 0.000) 13.567 0.949 ( 18.615 10.747 0.000) 21.495 1.361 ( 26.158 15.102 0.000) 30.204 2.043 ( 1.084 0.626 0.000) 1.251 2.100 ( 1.701 0.982 0.000) 1.964 2.133 ( 1.689 0.975 0.000) 1.950 2.219 ( 6.052 3.494 0.000) 6.989 2.656 ( 0.051 0.029 0.000) 0.059 3.031 ( -3.277 -1.892 0.000) 3.784 3.088 ( -4.648 -2.683 0.000) 5.366 3.836 ( -10.012 -5.780 0.000) 11.561 3.962 ( -4.908 -2.834 0.000) 5.667 6.976 ( 7.752 4.476 0.000) 8.951 7.215 ( 3.957 2.284 0.000) 4.569 9.135 ( -4.176 -2.411 0.000) 4.821 9.179 ( -3.872 -2.235 0.000) 4.471 9.300 ( 2.121 1.225 0.000) 2.450 9.350 ( 2.859 1.651 0.000) 3.302 9.827 ( -0.748 -0.432 0.000) 0.863 9.852 ( 0.295 0.170 0.000) 0.340 9.916 ( 1.023 0.591 0.000) 1.181 9.929 ( 1.405 0.811 0.000) 1.623 20.362 ( 1.467 0.847 0.000) 1.694 20.629 ( -0.645 -0.373 0.000) 0.745 20.879 ( 8.181 4.723 0.000) 9.446 21.276 ( 3.394 1.959 0.000) 3.919 22.392 ( 2.460 1.420 0.000) 2.840 23.256 ( -4.047 -2.337 0.000) 4.674 25.384 ( 0.925 0.534 0.000) 1.068 25.390 ( 1.201 0.694 0.000) 1.387 25.490 ( -1.024 -0.591 0.000) 1.183 25.508 ( -0.217 -0.125 0.000) 0.251 25.702 ( 0.867 0.500 0.000) 1.001 25.885 ( -2.088 -1.206 0.000) 2.411 26.306 ( 0.222 0.128 0.000) 0.256 26.379 ( 0.143 0.082 0.000) 0.165 27.626 ( 2.044 1.180 0.000) 2.360 27.634 ( 2.762 1.595 0.000) 3.189 28.659 ( -0.656 -0.379 0.000) 0.758 28.684 ( -1.647 -0.951 0.000) 1.902 29.601 ( -1.476 -0.852 0.000) 1.704 29.672 ( 1.169 0.675 0.000) 1.350 29.725 ( -2.571 -1.484 0.000) 2.968 29.780 ( -0.370 -0.214 0.000) 0.428 32.117 ( 0.199 0.115 0.000) 0.230 32.134 ( 0.913 0.527 0.000) 1.055 32.154 ( 0.120 0.069 0.000) 0.139 32.171 ( 0.681 0.393 0.000) 0.787 56.129 ( 0.675 0.390 0.000) 0.779 56.628 ( 1.402 0.810 0.000) 1.619 56.755 ( -11.618 -6.708 0.000) 13.415 57.058 ( -3.410 -1.969 0.000) 3.937 57.139 ( -1.819 -1.050 0.000) 2.100 57.287 ( 1.222 0.705 0.000) 1.411 57.933 ( 1.028 0.594 0.000) 1.187 58.094 ( 2.925 1.689 0.000) 3.378 58.303 ( -0.696 -0.402 0.000) 0.804 58.310 ( -1.308 -0.755 0.000) 1.510 59.536 ( -1.375 -0.794 0.000) 1.587 59.629 ( -1.922 -1.110 0.000) 2.219 62.172 ( 0.173 0.100 0.000) 0.200 62.289 ( -0.564 -0.326 0.000) 0.651 62.307 ( 0.145 0.084 0.000) 0.168 62.463 ( 1.003 0.579 0.000) 1.158 62.916 ( 2.710 1.565 0.000) 3.130 62.945 ( 0.548 0.317 0.000) 0.633 ======================= Grid point 3 (4/48) ======================= q-point: ( 0.27 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 2.71e-05 2.71e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( 6.928 4.000 0.000) 7.999 1.366 ( 15.907 9.184 0.000) 18.368 1.944 ( 22.361 12.910 0.000) 25.821 2.080 ( 2.045 1.181 0.000) 2.362 2.143 ( 1.826 1.054 0.000) 2.108 2.145 ( -0.654 -0.377 0.000) 0.755 2.339 ( 3.545 2.047 0.000) 4.094 2.660 ( 0.220 0.127 0.000) 0.254 2.909 ( -6.180 -3.568 0.000) 7.136 3.017 ( -1.647 -0.951 0.000) 1.902 3.590 ( -9.854 -5.689 0.000) 11.378 3.825 ( -6.360 -3.672 0.000) 7.344 7.181 ( 8.878 5.126 0.000) 10.252 7.326 ( 5.306 3.063 0.000) 6.127 9.022 ( -5.098 -2.943 0.000) 5.887 9.069 ( -5.087 -2.937 0.000) 5.873 9.356 ( 2.475 1.429 0.000) 2.858 9.423 ( 3.068 1.771 0.000) 3.543 9.811 ( -0.605 -0.350 0.000) 0.699 9.865 ( 0.726 0.419 0.000) 0.838 9.939 ( 0.902 0.521 0.000) 1.042 9.960 ( 1.118 0.645 0.000) 1.291 20.400 ( 1.600 0.924 0.000) 1.847 20.612 ( -0.752 -0.434 0.000) 0.868 21.079 ( 8.004 4.621 0.000) 9.242 21.362 ( 3.609 2.084 0.000) 4.167 22.462 ( 3.351 1.935 0.000) 3.869 23.147 ( -4.863 -2.808 0.000) 5.616 25.406 ( 0.810 0.467 0.000) 0.935 25.421 ( 1.279 0.738 0.000) 1.476 25.464 ( -1.090 -0.629 0.000) 1.259 25.507 ( 0.142 0.082 0.000) 0.164 25.720 ( 0.527 0.304 0.000) 0.609 25.834 ( -2.032 -1.173 0.000) 2.346 26.315 ( 0.582 0.336 0.000) 0.672 26.382 ( 0.028 0.016 0.000) 0.033 27.679 ( 2.321 1.340 0.000) 2.680 27.708 ( 3.294 1.902 0.000) 3.804 28.635 ( -1.447 -0.835 0.000) 1.671 28.650 ( -0.945 -0.545 0.000) 1.091 29.562 ( -1.700 -0.982 0.000) 1.963 29.656 ( -3.061 -1.767 0.000) 3.534 29.699 ( 0.934 0.539 0.000) 1.078 29.774 ( -0.037 -0.022 0.000) 0.043 32.120 ( 0.011 0.006 0.000) 0.013 32.157 ( 0.973 0.562 0.000) 1.124 32.159 ( 0.325 0.188 0.000) 0.376 32.189 ( 0.725 0.419 0.000) 0.838 56.144 ( 0.577 0.333 0.000) 0.666 56.496 ( -9.646 -5.569 0.000) 11.138 56.666 ( 1.680 0.970 0.000) 1.939 56.977 ( -3.220 -1.859 0.000) 3.718 57.091 ( -2.125 -1.227 0.000) 2.453 57.312 ( 0.888 0.513 0.000) 1.025 57.959 ( 1.123 0.648 0.000) 1.297 58.111 ( -1.096 -0.633 0.000) 1.265 58.277 ( -1.428 -0.824 0.000) 1.648 58.309 ( 0.898 0.519 0.000) 1.037 59.501 ( -1.514 -0.874 0.000) 1.748 59.586 ( -1.510 -0.872 0.000) 1.744 62.175 ( 0.102 0.059 0.000) 0.117 62.275 ( -0.556 -0.321 0.000) 0.641 62.312 ( 0.229 0.132 0.000) 0.265 62.486 ( 0.878 0.507 0.000) 1.014 62.959 ( 0.862 0.498 0.000) 0.996 62.981 ( 2.375 1.371 0.000) 2.742 ======================= Grid point 4 (5/48) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 2.71e-05 2.71e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( 2.916 1.683 0.000) 3.367 1.681 ( 9.277 5.356 0.000) 10.712 2.134 ( 2.230 1.288 0.000) 2.575 2.138 ( 1.639 0.946 0.000) 1.893 2.182 ( 1.377 0.795 0.000) 1.590 2.335 ( 2.411 1.392 0.000) 2.785 2.470 ( 15.442 8.915 0.000) 17.830 2.665 ( 0.211 0.122 0.000) 0.244 2.747 ( -7.403 -4.274 0.000) 8.548 2.998 ( -0.127 -0.073 0.000) 0.146 3.378 ( -8.236 -4.755 0.000) 9.510 3.674 ( -5.762 -3.327 0.000) 6.654 7.372 ( 6.414 3.703 0.000) 7.407 7.465 ( 6.055 3.496 0.000) 6.992 8.902 ( -4.633 -2.675 0.000) 5.350 8.947 ( -4.767 -2.752 0.000) 5.504 9.411 ( 1.986 1.147 0.000) 2.294 9.490 ( 2.333 1.347 0.000) 2.694 9.798 ( -0.403 -0.232 0.000) 0.465 9.884 ( 0.771 0.445 0.000) 0.890 9.958 ( 0.628 0.362 0.000) 0.725 9.981 ( 0.634 0.366 0.000) 0.732 20.435 ( 1.228 0.709 0.000) 1.418 20.595 ( -0.613 -0.354 0.000) 0.708 21.244 ( 5.512 3.182 0.000) 6.365 21.440 ( 2.757 1.592 0.000) 3.184 22.548 ( 3.634 2.098 0.000) 4.196 23.031 ( -4.656 -2.688 0.000) 5.376 25.420 ( 0.366 0.211 0.000) 0.422 25.441 ( -0.788 -0.455 0.000) 0.909 25.449 ( 0.929 0.536 0.000) 1.073 25.516 ( 0.542 0.313 0.000) 0.625 25.720 ( -0.595 -0.343 0.000) 0.687 25.799 ( -0.731 -0.422 0.000) 0.844 26.332 ( 0.809 0.467 0.000) 0.934 26.380 ( -0.211 -0.122 0.000) 0.243 27.731 ( 1.895 1.094 0.000) 2.188 27.783 ( 2.718 1.569 0.000) 3.138 28.601 ( -1.235 -0.713 0.000) 1.426 28.634 ( -0.524 -0.303 0.000) 0.606 29.525 ( -1.320 -0.762 0.000) 1.524 29.586 ( -2.621 -1.513 0.000) 3.027 29.712 ( 0.147 0.085 0.000) 0.169 29.781 ( 0.556 0.321 0.000) 0.643 32.118 ( -0.083 -0.048 0.000) 0.096 32.167 ( 0.332 0.192 0.000) 0.384 32.178 ( 0.735 0.425 0.000) 0.849 32.204 ( 0.540 0.312 0.000) 0.624 56.151 ( -0.136 -0.079 0.000) 0.157 56.309 ( -5.696 -3.289 0.000) 6.577 56.705 ( 1.485 0.857 0.000) 1.714 56.910 ( -2.313 -1.335 0.000) 2.671 57.042 ( -1.820 -1.051 0.000) 2.101 57.329 ( 0.563 0.325 0.000) 0.650 57.984 ( 0.863 0.498 0.000) 0.996 58.073 ( -1.639 -0.946 0.000) 1.892 58.246 ( -1.096 -0.633 0.000) 1.265 58.328 ( 0.524 0.303 0.000) 0.605 59.467 ( -1.208 -0.698 0.000) 1.395 59.559 ( -0.780 -0.450 0.000) 0.901 62.177 ( 0.045 0.026 0.000) 0.051 62.263 ( -0.376 -0.217 0.000) 0.434 62.317 ( 0.198 0.114 0.000) 0.229 62.503 ( 0.517 0.298 0.000) 0.597 62.980 ( 0.824 0.476 0.000) 0.951 63.028 ( 1.493 0.862 0.000) 1.724 ======================= Grid point 5 (6/48) ======================= q-point: ( 0.45 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 2.71e-05 2.71e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( 0.696 0.402 0.000) 0.804 1.787 ( 0.931 0.538 0.000) 1.075 2.175 ( 0.968 0.559 0.000) 1.118 2.206 ( 0.510 0.294 0.000) 0.589 2.264 ( 7.125 4.113 0.000) 8.227 2.317 ( -1.129 -0.652 0.000) 1.304 2.561 ( -7.356 -4.247 0.000) 8.494 2.669 ( 0.075 0.043 0.000) 0.087 2.854 ( 14.677 8.474 0.000) 16.947 3.001 ( 0.171 0.099 0.000) 0.198 3.159 ( -10.742 -6.202 0.000) 12.404 3.577 ( -1.996 -1.152 0.000) 2.304 7.475 ( 2.210 1.276 0.000) 2.552 7.584 ( 3.030 1.750 0.000) 3.499 8.818 ( -2.017 -1.164 0.000) 2.329 8.860 ( -2.075 -1.198 0.000) 2.396 9.445 ( 0.760 0.439 0.000) 0.878 9.529 ( 0.869 0.502 0.000) 1.004 9.792 ( -0.142 -0.082 0.000) 0.164 9.898 ( 0.340 0.196 0.000) 0.393 9.968 ( 0.226 0.130 0.000) 0.261 9.991 ( 0.183 0.106 0.000) 0.212 20.455 ( 0.461 0.266 0.000) 0.532 20.584 ( -0.239 -0.138 0.000) 0.276 21.334 ( 1.906 1.101 0.000) 2.201 21.487 ( 1.057 0.610 0.000) 1.221 22.622 ( 2.085 1.204 0.000) 2.407 22.940 ( -2.439 -1.408 0.000) 2.816 25.424 ( 0.072 0.042 0.000) 0.083 25.427 ( -0.303 -0.175 0.000) 0.350 25.465 ( 0.356 0.205 0.000) 0.411 25.528 ( 0.344 0.199 0.000) 0.398 25.702 ( -0.562 -0.325 0.000) 0.649 25.793 ( -0.009 -0.005 0.000) 0.010 26.351 ( 0.657 0.380 0.000) 0.759 26.372 ( -0.408 -0.236 0.000) 0.471 27.764 ( 0.737 0.426 0.000) 0.851 27.830 ( 1.067 0.616 0.000) 1.232 28.580 ( -0.452 -0.261 0.000) 0.522 28.625 ( -0.191 -0.110 0.000) 0.220 29.503 ( -0.429 -0.248 0.000) 0.496 29.539 ( -1.121 -0.647 0.000) 1.294 29.712 ( -0.054 -0.031 0.000) 0.062 29.793 ( 0.320 0.185 0.000) 0.370 32.117 ( -0.043 -0.025 0.000) 0.050 32.173 ( 0.134 0.077 0.000) 0.155 32.191 ( 0.274 0.158 0.000) 0.316 32.213 ( 0.197 0.114 0.000) 0.228 56.135 ( -0.838 -0.484 0.000) 0.967 56.231 ( -1.166 -0.673 0.000) 1.346 56.731 ( 0.639 0.369 0.000) 0.737 56.871 ( -0.842 -0.486 0.000) 0.972 57.010 ( -0.763 -0.440 0.000) 0.881 57.338 ( 0.196 0.113 0.000) 0.226 57.998 ( 0.324 0.187 0.000) 0.374 58.044 ( -0.655 -0.378 0.000) 0.757 58.227 ( -0.410 -0.237 0.000) 0.474 58.334 ( 0.094 0.054 0.000) 0.109 59.447 ( -0.461 -0.266 0.000) 0.532 59.548 ( -0.219 -0.126 0.000) 0.253 62.178 ( 0.014 0.008 0.000) 0.016 62.257 ( -0.129 -0.074 0.000) 0.149 62.320 ( 0.074 0.043 0.000) 0.086 62.511 ( 0.159 0.092 0.000) 0.184 62.995 ( 0.361 0.208 0.000) 0.417 63.052 ( 0.476 0.275 0.000) 0.549 ======================= Grid point 12 (7/48) ======================= q-point: ( 0.09 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 2.71e-05 2.71e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.685 ( 9.360 16.212 0.000) 18.719 0.829 ( 11.027 19.100 0.000) 22.054 1.164 ( 14.474 25.070 0.000) 28.949 2.064 ( 1.381 2.391 0.000) 2.761 2.089 ( 0.918 1.589 0.000) 1.835 2.121 ( 1.193 2.067 0.000) 2.387 2.148 ( 2.479 4.293 0.000) 4.958 2.662 ( 0.298 0.515 0.000) 0.595 3.051 ( -1.232 -2.134 0.000) 2.464 3.118 ( -3.085 -5.344 0.000) 6.171 3.929 ( -4.894 -8.477 0.000) 9.788 3.961 ( -3.034 -5.254 0.000) 6.067 6.929 ( 4.072 7.054 0.000) 8.145 7.191 ( 2.021 3.500 0.000) 4.041 9.176 ( -1.738 -3.010 0.000) 3.476 9.192 ( -1.908 -3.305 0.000) 3.817 9.294 ( 1.023 1.771 0.000) 2.045 9.320 ( 1.108 1.919 0.000) 2.216 9.835 ( -0.375 -0.650 0.000) 0.750 9.847 ( -0.019 -0.033 0.000) 0.038 9.915 ( 0.713 1.235 0.000) 1.426 9.916 ( 0.733 1.270 0.000) 1.466 20.356 ( 0.915 1.585 0.000) 1.830 20.633 ( -0.226 -0.391 0.000) 0.452 20.829 ( 4.400 7.620 0.000) 8.799 21.251 ( 1.630 2.823 0.000) 3.259 22.377 ( 1.252 2.168 0.000) 2.503 23.281 ( -2.121 -3.673 0.000) 4.241 25.379 ( 0.575 0.996 0.000) 1.150 25.382 ( 0.570 0.987 0.000) 1.140 25.496 ( -0.565 -0.979 0.000) 1.130 25.510 ( -0.130 -0.224 0.000) 0.259 25.697 ( 0.499 0.864 0.000) 0.998 25.898 ( -1.129 -1.956 0.000) 2.259 26.304 ( 0.079 0.137 0.000) 0.158 26.378 ( 0.086 0.150 0.000) 0.173 27.615 ( 1.064 1.844 0.000) 2.129 27.615 ( 1.446 2.504 0.000) 2.891 28.663 ( -0.320 -0.554 0.000) 0.640 28.695 ( -0.919 -1.591 0.000) 1.837 29.612 ( -0.689 -1.193 0.000) 1.377 29.663 ( 0.468 0.811 0.000) 0.936 29.747 ( -1.051 -1.821 0.000) 2.103 29.777 ( -0.414 -0.716 0.000) 0.827 32.117 ( 0.190 0.330 0.000) 0.381 32.127 ( 0.416 0.720 0.000) 0.832 32.153 ( 0.037 0.064 0.000) 0.074 32.167 ( 0.380 0.658 0.000) 0.760 56.124 ( 0.368 0.637 0.000) 0.736 56.617 ( 0.622 1.077 0.000) 1.243 56.830 ( -6.723 -11.645 0.000) 13.446 57.073 ( -1.947 -3.372 0.000) 3.894 57.176 ( -0.267 -0.463 0.000) 0.534 57.261 ( 0.193 0.335 0.000) 0.386 57.925 ( 0.486 0.842 0.000) 0.972 58.074 ( 2.473 4.284 0.000) 4.947 58.300 ( -1.147 -1.988 0.000) 2.295 58.326 ( -0.263 -0.456 0.000) 0.527 59.545 ( -0.724 -1.255 0.000) 1.449 59.641 ( -1.118 -1.936 0.000) 2.235 62.171 ( 0.128 0.222 0.000) 0.257 62.299 ( -0.102 -0.177 0.000) 0.204 62.300 ( -0.107 -0.185 0.000) 0.214 62.456 ( 0.539 0.934 0.000) 1.078 62.898 ( 1.518 2.630 0.000) 3.037 62.942 ( 0.245 0.425 0.000) 0.491 ======================= Grid point 13 (8/48) ======================= q-point: ( 0.18 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 2.71e-05 2.71e-05 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( 4.112 17.106 0.000) 17.594 1.228 ( 12.957 15.097 0.000) 19.894 1.684 ( 19.446 14.926 0.000) 24.514 2.112 ( -0.548 5.804 0.000) 5.830 2.128 ( 1.386 1.740 0.000) 2.224 2.145 ( 0.049 -0.228 0.000) 0.233 2.251 ( 5.866 -0.278 0.000) 5.873 2.677 ( -0.030 1.898 0.000) 1.899 2.976 ( -4.801 -3.038 0.000) 5.681 3.018 ( -1.278 -3.898 0.000) 4.102 3.712 ( -9.587 -6.082 0.000) 11.354 3.840 ( -2.830 -8.407 0.000) 8.870 7.107 ( 6.688 7.888 0.000) 10.342 7.283 ( 3.678 4.198 0.000) 5.582 9.086 ( -4.602 -2.403 0.000) 5.192 9.115 ( -3.035 -3.630 0.000) 4.732 9.332 ( 1.399 1.608 0.000) 2.131 9.375 ( 3.121 0.802 0.000) 3.223 9.820 ( -0.672 -0.261 0.000) 0.721 9.854 ( 0.692 0.189 0.000) 0.717 9.936 ( 0.437 1.195 0.000) 1.273 9.946 ( 1.182 0.802 0.000) 1.428 20.395 ( 1.110 2.213 0.000) 2.476 20.626 ( -0.490 0.291 0.000) 0.569 21.005 ( 6.273 6.879 0.000) 9.310 21.319 ( 2.896 2.048 0.000) 3.547 22.435 ( 2.333 2.709 0.000) 3.575 23.188 ( -3.543 -4.101 0.000) 5.419 25.401 ( 0.535 1.019 0.000) 1.151 25.407 ( 1.142 0.929 0.000) 1.472 25.473 ( -0.815 -1.045 0.000) 1.325 25.508 ( -0.040 0.069 0.000) 0.079 25.716 ( 0.576 0.771 0.000) 0.962 25.850 ( -1.678 -2.083 0.000) 2.675 26.311 ( 0.346 0.390 0.000) 0.521 26.381 ( 0.067 0.086 0.000) 0.109 27.661 ( 1.673 2.176 0.000) 2.745 27.679 ( 2.500 2.659 0.000) 3.649 28.648 ( -0.776 -0.682 0.000) 1.033 28.658 ( -1.079 -1.481 0.000) 1.833 29.582 ( -1.354 -0.988 0.000) 1.677 29.667 ( -0.502 -1.632 0.000) 1.708 29.712 ( -1.208 0.617 0.000) 1.357 29.764 ( 0.212 -1.272 0.000) 1.289 32.123 ( -0.027 0.424 0.000) 0.424 32.143 ( 0.735 0.219 0.000) 0.767 32.158 ( 0.310 0.439 0.000) 0.537 32.183 ( 0.550 0.751 0.000) 0.930 56.139 ( 0.504 0.590 0.000) 0.776 56.582 ( -8.037 -9.295 0.000) 12.288 56.645 ( 1.303 0.786 0.000) 1.522 57.004 ( -2.187 -2.610 0.000) 3.405 57.145 ( -3.215 0.859 0.000) 3.327 57.275 ( 1.966 -1.580 0.000) 2.522 57.946 ( 0.885 0.623 0.000) 1.082 58.127 ( -0.126 1.095 0.000) 1.102 58.260 ( -0.358 -2.609 0.000) 2.633 58.323 ( -0.234 0.998 0.000) 1.025 59.515 ( -1.132 -1.208 0.000) 1.656 59.598 ( -1.311 -1.744 0.000) 2.182 62.176 ( 0.102 0.310 0.000) 0.327 62.287 ( -0.858 0.150 0.000) 0.871 62.304 ( 0.530 -0.366 0.000) 0.644 62.477 ( 0.749 0.766 0.000) 1.071 62.953 ( 0.729 1.117 0.000) 1.335 62.959 ( 1.827 1.780 0.000) 2.551 ======================= Grid point 14 (9/48) ======================= q-point: ( 0.27 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 2.71e-05 2.71e-05 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( -2.555 17.366 0.000) 17.553 1.584 ( 10.656 11.183 0.000) 15.447 2.100 ( 8.634 3.928 0.000) 9.486 2.118 ( -0.584 -2.285 0.000) 2.358 2.174 ( 1.460 1.937 0.000) 2.426 2.204 ( 8.738 5.677 0.000) 10.420 2.351 ( 6.298 2.307 0.000) 6.707 2.692 ( -1.019 2.389 0.000) 2.597 2.840 ( -6.774 -2.836 0.000) 7.344 2.980 ( 0.554 -2.626 0.000) 2.684 3.486 ( -9.270 -4.530 0.000) 10.318 3.693 ( -3.194 -8.578 0.000) 9.153 7.311 ( 6.489 7.061 0.000) 9.590 7.405 ( 4.926 4.357 0.000) 6.577 8.973 ( -5.343 -1.763 0.000) 5.626 9.011 ( -4.689 -2.462 0.000) 5.296 9.376 ( 2.251 0.334 0.000) 2.276 9.439 ( 3.486 -0.285 0.000) 3.497 9.807 ( -0.618 -0.035 0.000) 0.619 9.873 ( 0.936 0.439 0.000) 1.034 9.954 ( 0.390 0.776 0.000) 0.868 9.972 ( 0.865 0.466 0.000) 0.983 20.437 ( 0.703 2.568 0.000) 2.662 20.621 ( -1.105 1.446 0.000) 1.819 21.177 ( 5.828 4.508 0.000) 7.368 21.390 ( 3.381 0.483 0.000) 3.415 22.514 ( 3.034 3.024 0.000) 4.284 23.075 ( -4.078 -4.020 0.000) 5.726 25.417 ( 0.335 0.540 0.000) 0.636 25.438 ( 1.037 0.914 0.000) 1.383 25.448 ( -0.711 -0.804 0.000) 1.074 25.512 ( 0.273 0.337 0.000) 0.433 25.728 ( -0.154 0.385 0.000) 0.415 25.803 ( -1.042 -1.683 0.000) 1.979 26.325 ( 0.629 0.587 0.000) 0.860 26.382 ( -0.089 -0.037 0.000) 0.097 27.715 ( 1.689 2.056 0.000) 2.660 27.753 ( 2.680 2.256 0.000) 3.503 28.616 ( -1.344 -0.963 0.000) 1.653 28.636 ( -0.384 -0.786 0.000) 0.874 29.546 ( -1.614 -0.503 0.000) 1.691 29.615 ( -2.279 -1.945 0.000) 2.997 29.711 ( -0.224 0.220 0.000) 0.314 29.765 ( 1.057 -0.718 0.000) 1.277 32.124 ( -0.290 0.386 0.000) 0.483 32.157 ( 0.752 -0.144 0.000) 0.765 32.172 ( 0.549 0.565 0.000) 0.788 32.201 ( 0.474 0.715 0.000) 0.857 56.152 ( 0.231 0.322 0.000) 0.396 56.370 ( -6.241 -6.228 0.000) 8.817 56.678 ( 1.700 0.219 0.000) 1.714 56.945 ( -2.235 -0.943 0.000) 2.425 57.089 ( -3.638 0.656 0.000) 3.697 57.294 ( 2.172 -2.100 0.000) 3.021 57.967 ( 1.018 0.134 0.000) 1.027 58.105 ( -2.172 0.023 0.000) 2.172 58.233 ( 0.225 -2.623 0.000) 2.633 58.334 ( -0.057 1.244 0.000) 1.245 59.482 ( -1.226 -0.862 0.000) 1.499 59.563 ( -0.749 -1.364 0.000) 1.556 62.181 ( -0.031 0.550 0.000) 0.551 62.273 ( -0.808 0.115 0.000) 0.817 62.310 ( 0.510 -0.275 0.000) 0.579 62.496 ( 0.608 0.440 0.000) 0.751 62.973 ( 0.685 0.835 0.000) 1.080 63.011 ( 1.651 1.361 0.000) 2.140 ======================= Grid point 15 (10/48) ======================= q-point: ( 0.36 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 2.71e-05 2.71e-05 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.266 ( -7.091 17.221 0.000) 18.624 1.791 ( 2.055 4.967 0.000) 5.375 2.131 ( 4.636 -1.614 0.000) 4.909 2.154 ( 0.534 -0.569 0.000) 0.781 2.231 ( 2.484 3.600 0.000) 4.373 2.330 ( 1.806 0.968 0.000) 2.049 2.651 ( 16.145 7.349 0.000) 17.739 2.674 ( -8.389 -2.468 0.000) 8.745 2.690 ( -1.304 1.722 0.000) 2.160 2.976 ( 1.418 -2.012 0.000) 2.462 3.268 ( -9.387 -6.623 0.000) 11.488 3.575 ( -1.316 -5.399 0.000) 5.557 7.457 ( 2.968 4.302 0.000) 5.227 7.541 ( 4.698 3.603 0.000) 5.920 8.871 ( -4.368 -0.228 0.000) 4.374 8.911 ( -4.165 -0.558 0.000) 4.202 9.413 ( 2.142 -0.994 0.000) 2.362 9.488 ( 2.857 -1.529 0.000) 3.240 9.798 ( -0.442 0.163 0.000) 0.471 9.893 ( 0.643 0.500 0.000) 0.814 9.965 ( 0.254 0.248 0.000) 0.355 9.987 ( 0.426 0.161 0.000) 0.456 20.469 ( -0.151 2.517 0.000) 2.521 20.617 ( -1.615 2.498 0.000) 2.975 21.296 ( 3.590 1.653 0.000) 3.952 21.444 ( 2.940 -1.240 0.000) 3.191 22.599 ( 2.722 2.841 0.000) 3.934 22.967 ( -3.291 -3.357 0.000) 4.701 25.424 ( 0.083 0.198 0.000) 0.215 25.430 ( -0.422 -0.474 0.000) 0.635 25.462 ( 0.513 0.769 0.000) 0.925 25.522 ( 0.468 0.257 0.000) 0.534 25.715 ( -1.067 -0.131 0.000) 1.075 25.785 ( 0.295 -0.849 0.000) 0.898 26.344 ( 0.702 0.581 0.000) 0.911 26.377 ( -0.341 -0.163 0.000) 0.379 27.758 ( 0.943 1.492 0.000) 1.765 27.813 ( 1.782 1.276 0.000) 2.192 28.588 ( -0.828 -0.472 0.000) 0.953 28.624 ( -0.138 -0.594 0.000) 0.610 29.518 ( -1.197 0.117 0.000) 1.202 29.561 ( -1.910 -0.792 0.000) 2.068 29.705 ( 0.123 -0.820 0.000) 0.829 29.780 ( 1.017 -0.386 0.000) 1.087 32.122 ( -0.319 0.379 0.000) 0.495 32.167 ( 0.504 -0.169 0.000) 0.532 32.185 ( 0.456 0.180 0.000) 0.490 32.214 ( 0.192 0.566 0.000) 0.597 56.148 ( -0.855 -0.281 0.000) 0.900 56.243 ( -2.284 -2.901 0.000) 3.692 56.706 ( 1.525 -0.572 0.000) 1.629 56.908 ( -1.964 1.221 0.000) 2.312 57.036 ( -2.519 0.232 0.000) 2.529 57.308 ( 1.868 -2.305 0.000) 2.967 57.983 ( 0.830 -0.473 0.000) 0.955 58.069 ( -1.759 0.489 0.000) 1.826 58.214 ( 0.396 -2.077 0.000) 2.114 58.342 ( -0.281 0.800 0.000) 0.848 59.456 ( -0.880 -0.332 0.000) 0.940 59.543 ( -0.055 -1.042 0.000) 1.043 62.186 ( -0.275 0.880 0.000) 0.922 62.262 ( -0.491 0.026 0.000) 0.492 62.315 ( 0.376 -0.285 0.000) 0.472 62.507 ( 0.324 0.143 0.000) 0.354 62.992 ( 0.458 0.722 0.000) 0.855 63.043 ( 0.880 0.503 0.000) 1.014 ======================= Grid point 16 (11/48) ======================= q-point: ( 0.45 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 2.71e-05 2.71e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( -9.606 16.639 0.000) 19.213 1.817 ( -1.357 2.350 0.000) 2.713 2.151 ( 1.344 -2.328 0.000) 2.689 2.171 ( 1.835 -3.179 0.000) 3.670 2.321 ( -0.151 0.262 0.000) 0.303 2.351 ( -1.882 3.259 0.000) 3.763 2.545 ( -1.945 3.369 0.000) 3.890 2.684 ( -0.751 1.301 0.000) 1.502 2.980 ( 1.222 -2.117 0.000) 2.444 2.994 ( 1.298 -2.247 0.000) 2.595 2.995 ( 1.374 -2.381 0.000) 2.749 3.537 ( 1.448 -2.508 0.000) 2.896 7.506 ( -0.955 1.653 0.000) 1.909 7.608 ( -0.266 0.461 0.000) 0.533 8.828 ( -1.176 2.037 0.000) 2.352 8.868 ( -1.079 1.869 0.000) 2.158 9.428 ( 1.157 -2.005 0.000) 2.315 9.506 ( 1.515 -2.625 0.000) 3.031 9.795 ( -0.195 0.337 0.000) 0.389 9.902 ( -0.119 0.206 0.000) 0.238 9.969 ( 0.064 -0.110 0.000) 0.127 9.991 ( 0.034 -0.060 0.000) 0.069 20.481 ( -1.198 2.075 0.000) 2.396 20.615 ( -1.716 2.972 0.000) 3.431 21.337 ( 0.434 -0.751 0.000) 0.867 21.465 ( 1.506 -2.608 0.000) 3.012 22.646 ( -0.604 1.046 0.000) 1.208 22.913 ( 0.653 -1.132 0.000) 1.307 25.424 ( 0.060 -0.103 0.000) 0.119 25.426 ( -0.048 0.084 0.000) 0.097 25.471 ( -0.223 0.386 0.000) 0.446 25.529 ( 0.066 -0.114 0.000) 0.132 25.703 ( -0.198 0.343 0.000) 0.396 25.785 ( 0.410 -0.709 0.000) 0.819 26.357 ( -0.042 0.073 0.000) 0.084 26.369 ( -0.042 0.072 0.000) 0.083 27.775 ( -0.385 0.667 0.000) 0.770 27.837 ( -0.023 0.040 0.000) 0.046 28.578 ( -0.038 0.066 0.000) 0.076 28.620 ( 0.220 -0.381 0.000) 0.440 29.508 ( -0.378 0.656 0.000) 0.757 29.538 ( -0.310 0.537 0.000) 0.621 29.702 ( 0.526 -0.910 0.000) 1.051 29.787 ( 0.405 -0.701 0.000) 0.810 32.121 ( -0.244 0.422 0.000) 0.487 32.171 ( 0.170 -0.294 0.000) 0.339 32.191 ( 0.099 -0.172 0.000) 0.198 32.218 ( -0.200 0.346 0.000) 0.400 56.131 ( -0.091 0.157 0.000) 0.182 56.214 ( 0.536 -0.928 0.000) 1.071 56.717 ( 0.762 -1.320 0.000) 1.525 56.898 ( -1.504 2.605 0.000) 3.008 57.012 ( -0.404 0.700 0.000) 0.809 57.313 ( 1.456 -2.522 0.000) 2.912 57.987 ( 0.498 -0.862 0.000) 0.996 58.056 ( -0.693 1.200 0.000) 1.385 58.206 ( 0.910 -1.576 0.000) 1.820 58.343 ( -0.372 0.644 0.000) 0.744 59.446 ( -0.127 0.221 0.000) 0.255 59.538 ( 0.455 -0.789 0.000) 0.911 62.188 ( -0.564 0.976 0.000) 1.127 62.257 ( -0.053 0.092 0.000) 0.106 62.317 ( 0.209 -0.361 0.000) 0.417 62.511 ( 0.036 -0.062 0.000) 0.072 63.001 ( -0.205 0.354 0.000) 0.409 63.053 ( 0.069 -0.120 0.000) 0.138 ======================= Grid point 25 (12/48) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 2.71e-05 2.71e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.342 ( 9.002 15.592 0.000) 18.004 1.544 ( 8.540 14.791 0.000) 17.079 1.966 ( 7.269 12.590 0.000) 14.537 2.112 ( -1.622 -2.810 0.000) 3.245 2.171 ( 1.303 2.257 0.000) 2.606 2.213 ( -1.004 -1.739 0.000) 2.008 2.279 ( 5.044 8.737 0.000) 10.089 2.719 ( 0.938 1.625 0.000) 1.876 2.917 ( -2.407 -4.169 0.000) 4.814 2.931 ( -1.604 -2.779 0.000) 3.209 3.588 ( -3.554 -6.156 0.000) 7.108 3.636 ( -6.018 -10.423 0.000) 12.035 7.289 ( 5.276 9.138 0.000) 10.552 7.383 ( 3.054 5.289 0.000) 6.108 9.029 ( -2.046 -3.544 0.000) 4.092 9.037 ( -2.000 -3.464 0.000) 4.000 9.359 ( 0.500 0.866 0.000) 1.000 9.392 ( 0.582 1.009 0.000) 1.165 9.814 ( -0.194 -0.336 0.000) 0.387 9.865 ( 0.488 0.846 0.000) 0.977 9.958 ( 0.391 0.677 0.000) 0.782 9.963 ( 0.530 0.919 0.000) 1.061 20.447 ( 1.543 2.672 0.000) 3.086 20.642 ( 0.693 1.200 0.000) 1.386 21.146 ( 3.641 6.306 0.000) 7.281 21.356 ( 0.864 1.496 0.000) 1.727 22.502 ( 2.148 3.721 0.000) 4.296 23.092 ( -2.910 -5.041 0.000) 5.821 25.418 ( 0.314 0.544 0.000) 0.628 25.432 ( 0.810 1.403 0.000) 1.620 25.450 ( -0.579 -1.004 0.000) 1.159 25.511 ( 0.165 0.286 0.000) 0.331 25.732 ( 0.379 0.656 0.000) 0.758 25.804 ( -1.313 -2.274 0.000) 2.626 26.322 ( 0.408 0.707 0.000) 0.816 26.382 ( -0.011 -0.019 0.000) 0.022 27.711 ( 1.452 2.515 0.000) 2.904 27.739 ( 1.736 3.006 0.000) 3.472 28.625 ( -0.855 -1.481 0.000) 1.710 28.634 ( -0.451 -0.782 0.000) 0.902 29.561 ( -0.557 -0.965 0.000) 1.114 29.623 ( -1.322 -2.290 0.000) 2.644 29.732 ( -0.827 -1.432 0.000) 1.653 29.733 ( 0.520 0.901 0.000) 1.040 32.132 ( 0.214 0.371 0.000) 0.429 32.145 ( 0.087 0.150 0.000) 0.173 32.170 ( 0.350 0.607 0.000) 0.701 32.200 ( 0.480 0.831 0.000) 0.960 56.151 ( 0.286 0.495 0.000) 0.572 56.395 ( -4.808 -8.327 0.000) 9.615 56.662 ( 0.499 0.864 0.000) 0.998 56.960 ( -0.903 -1.564 0.000) 1.806 57.152 ( -0.431 -0.747 0.000) 0.863 57.239 ( -0.752 -1.303 0.000) 1.504 57.958 ( 0.309 0.536 0.000) 0.618 58.132 ( -0.358 -0.619 0.000) 0.715 58.209 ( -1.186 -2.054 0.000) 2.372 58.343 ( 0.453 0.785 0.000) 0.906 59.489 ( -0.676 -1.171 0.000) 1.353 59.562 ( -0.964 -1.669 0.000) 1.927 62.185 ( 0.310 0.537 0.000) 0.621 62.291 ( -0.152 -0.264 0.000) 0.305 62.295 ( -0.020 -0.034 0.000) 0.040 62.492 ( 0.383 0.663 0.000) 0.765 62.972 ( 0.567 0.983 0.000) 1.135 63.002 ( 1.114 1.929 0.000) 2.227 ======================= Grid point 26 (13/48) ======================= q-point: ( 0.27 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 2.71e-05 2.71e-05 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.590 ( -2.662 20.944 0.000) 21.113 1.807 ( 4.967 9.808 0.000) 10.994 2.055 ( 0.364 -3.544 0.000) 3.562 2.150 ( -1.226 -1.478 0.000) 1.920 2.225 ( 1.926 2.959 0.000) 3.530 2.227 ( 10.339 2.672 0.000) 10.679 2.493 ( 8.714 8.067 0.000) 11.875 2.734 ( -0.967 1.323 0.000) 1.639 2.793 ( -6.808 -1.841 0.000) 7.052 2.913 ( 2.025 -3.639 0.000) 4.164 3.367 ( -10.096 -8.969 0.000) 13.505 3.517 ( 0.312 -6.244 0.000) 6.252 7.459 ( 3.363 6.861 0.000) 7.641 7.498 ( 4.360 4.394 0.000) 6.190 8.948 ( -3.830 -0.759 0.000) 3.904 8.972 ( -2.658 -1.227 0.000) 2.928 9.370 ( 0.877 -0.822 0.000) 1.202 9.415 ( 2.297 -1.788 0.000) 2.911 9.807 ( -0.350 0.042 0.000) 0.352 9.886 ( 0.795 0.903 0.000) 1.203 9.965 ( 0.026 0.177 0.000) 0.179 9.981 ( 0.506 0.419 0.000) 0.657 20.498 ( 0.639 3.121 0.000) 3.186 20.670 ( -0.268 3.158 0.000) 3.170 21.256 ( 3.053 2.970 0.000) 4.260 21.380 ( 1.755 -1.338 0.000) 2.207 22.586 ( 2.613 3.825 0.000) 4.632 22.985 ( -3.185 -4.605 0.000) 5.599 25.425 ( 0.101 0.230 0.000) 0.252 25.432 ( -0.404 -0.635 0.000) 0.753 25.462 ( 0.716 1.230 0.000) 1.423 25.518 ( 0.256 0.217 0.000) 0.335 25.735 ( -0.913 0.315 0.000) 0.966 25.768 ( 0.074 -1.676 0.000) 1.677 26.339 ( 0.562 0.734 0.000) 0.925 26.380 ( -0.173 -0.137 0.000) 0.220 27.760 ( 1.092 2.157 0.000) 2.417 27.797 ( 1.694 1.865 0.000) 2.520 28.598 ( -0.833 -0.719 0.000) 1.100 28.619 ( -0.201 -0.835 0.000) 0.859 29.542 ( -1.040 0.108 0.000) 1.046 29.580 ( -1.217 -1.430 0.000) 1.878 29.699 ( -0.822 -1.315 0.000) 1.550 29.755 ( 1.112 -0.116 0.000) 1.118 32.135 ( -0.423 0.609 0.000) 0.742 32.153 ( 0.705 -0.164 0.000) 0.724 32.180 ( 0.300 0.236 0.000) 0.382 32.216 ( 0.322 0.703 0.000) 0.773 56.157 ( -0.177 0.161 0.000) 0.239 56.252 ( -3.120 -4.912 0.000) 5.819 56.679 ( 0.889 0.057 0.000) 0.891 56.942 ( -0.523 0.680 0.000) 0.858 57.106 ( -4.057 0.794 0.000) 4.134 57.233 ( 2.455 -3.554 0.000) 4.320 57.967 ( 0.445 -0.087 0.000) 0.454 58.107 ( -1.722 0.094 0.000) 1.724 58.180 ( 0.372 -2.284 0.000) 2.314 58.353 ( -0.051 0.574 0.000) 0.576 59.468 ( -0.736 -0.459 0.000) 0.868 59.533 ( -0.385 -1.479 0.000) 1.528 62.198 ( 0.214 1.053 0.000) 1.074 62.277 ( -0.987 0.193 0.000) 1.006 62.301 ( 0.676 -0.598 0.000) 0.903 62.503 ( 0.301 0.277 0.000) 0.410 62.993 ( 0.547 1.036 0.000) 1.171 63.034 ( 0.807 0.815 0.000) 1.147 ======================= Grid point 27 (14/48) ======================= q-point: ( 0.36 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 2.71e-05 2.71e-05 Number of triplets: 183 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.694 ( -10.311 22.455 0.000) 24.709 1.883 ( -2.260 3.961 0.000) 4.560 2.083 ( 4.125 -2.733 0.000) 4.948 2.108 ( 0.120 -2.895 0.000) 2.898 2.307 ( 2.800 3.133 0.000) 4.201 2.396 ( 2.856 4.083 0.000) 4.983 2.657 ( -6.558 1.024 0.000) 6.637 2.717 ( -0.856 1.013 0.000) 1.326 2.769 ( 13.969 3.814 0.000) 14.481 2.915 ( 2.366 -3.782 0.000) 4.461 3.076 ( -10.069 -11.926 0.000) 15.608 3.482 ( 1.034 -3.197 0.000) 3.360 7.542 ( 0.145 3.693 0.000) 3.696 7.604 ( 2.228 2.223 0.000) 3.148 8.890 ( -2.884 1.769 0.000) 3.384 8.925 ( -2.514 1.748 0.000) 3.062 9.375 ( 1.550 -2.396 0.000) 2.853 9.432 ( 2.565 -3.576 0.000) 4.401 9.803 ( -0.290 0.291 0.000) 0.411 9.906 ( 0.245 0.816 0.000) 0.852 9.964 ( 0.081 -0.389 0.000) 0.397 9.989 ( 0.171 0.132 0.000) 0.216 20.530 ( -0.810 3.004 0.000) 3.111 20.692 ( -1.850 4.378 0.000) 4.753 21.312 ( 1.466 0.082 0.000) 1.468 21.393 ( 2.376 -3.409 0.000) 4.155 22.663 ( 1.236 3.275 0.000) 3.500 22.895 ( -1.409 -3.585 0.000) 3.852 25.423 ( -0.113 -0.240 0.000) 0.265 25.427 ( -0.006 0.091 0.000) 0.091 25.480 ( 0.012 0.920 0.000) 0.920 25.524 ( 0.292 -0.160 0.000) 0.333 25.716 ( -0.919 0.237 0.000) 0.949 25.765 ( 0.722 -1.061 0.000) 1.283 26.355 ( 0.431 0.512 0.000) 0.670 26.373 ( -0.335 -0.160 0.000) 0.371 27.790 ( 0.047 1.478 0.000) 1.479 27.832 ( 0.761 0.524 0.000) 0.924 28.582 ( -0.405 -0.074 0.000) 0.412 28.610 ( 0.152 -0.713 0.000) 0.730 29.528 ( -0.941 0.845 0.000) 1.265 29.554 ( -0.767 0.064 0.000) 0.770 29.679 ( 0.315 -1.575 0.000) 1.606 29.768 ( 0.776 -0.659 0.000) 1.018 32.133 ( -0.432 0.651 0.000) 0.781 32.162 ( 0.435 -0.241 0.000) 0.497 32.185 ( 0.221 -0.175 0.000) 0.283 32.225 ( -0.014 0.493 0.000) 0.493 56.142 ( -1.046 -0.185 0.000) 1.062 56.192 ( 0.185 -1.971 0.000) 1.980 56.692 ( 0.736 -0.624 0.000) 0.964 56.953 ( -0.691 2.906 0.000) 2.987 57.046 ( -2.854 0.592 0.000) 2.914 57.240 ( 2.579 -4.022 0.000) 4.778 57.972 ( 0.386 -0.475 0.000) 0.612 58.084 ( -1.174 0.848 0.000) 1.448 58.170 ( 0.887 -2.023 0.000) 2.209 58.355 ( -0.254 0.458 0.000) 0.524 59.455 ( -0.526 0.241 0.000) 0.579 59.518 ( 0.381 -1.345 0.000) 1.398 62.212 ( -0.323 1.489 0.000) 1.524 62.263 ( -0.579 0.061 0.000) 0.582 62.305 ( 0.530 -0.704 0.000) 0.881 62.509 ( 0.136 0.016 0.000) 0.137 63.009 ( 0.040 0.844 0.000) 0.845 63.048 ( 0.371 -0.037 0.000) 0.373 ======================= Grid point 37 (15/48) ======================= q-point: ( 0.27 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 2.71e-05 2.71e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.965 ( 2.483 4.301 0.000) 4.967 1.983 ( 8.634 14.955 0.000) 17.268 1.990 ( -0.920 -1.594 0.000) 1.841 2.091 ( -1.503 -2.603 0.000) 3.006 2.297 ( 2.177 3.770 0.000) 4.354 2.328 ( 3.564 6.174 0.000) 7.129 2.643 ( 3.801 6.584 0.000) 7.603 2.744 ( -0.166 -0.287 0.000) 0.331 2.751 ( -1.419 -2.458 0.000) 2.838 2.846 ( -1.288 -2.232 0.000) 2.577 3.106 ( -8.400 -14.549 0.000) 16.800 3.452 ( -0.734 -1.271 0.000) 1.468 7.572 ( 1.810 3.135 0.000) 3.621 7.583 ( 2.287 3.961 0.000) 4.574 8.934 ( -0.336 -0.582 0.000) 0.672 8.963 ( 0.097 0.167 0.000) 0.193 9.348 ( -0.639 -1.107 0.000) 1.278 9.377 ( -0.937 -1.623 0.000) 1.874 9.808 ( 0.005 0.008 0.000) 0.010 9.909 ( 0.668 1.157 0.000) 1.336 9.961 ( -0.308 -0.533 0.000) 0.616 9.988 ( 0.171 0.296 0.000) 0.342 20.555 ( 1.230 2.131 0.000) 2.460 20.738 ( 1.707 2.956 0.000) 3.414 21.299 ( 0.709 1.228 0.000) 1.418 21.344 ( -1.016 -1.759 0.000) 2.031 22.669 ( 2.367 4.099 0.000) 4.733 22.889 ( -2.601 -4.505 0.000) 5.202 25.422 ( -0.156 -0.270 0.000) 0.311 25.428 ( 0.037 0.065 0.000) 0.075 25.486 ( 0.583 1.010 0.000) 1.166 25.519 ( -0.069 -0.119 0.000) 0.138 25.735 ( -0.440 -0.761 0.000) 0.879 25.743 ( -0.074 -0.128 0.000) 0.147 26.354 ( 0.386 0.669 0.000) 0.772 26.376 ( -0.157 -0.273 0.000) 0.315 27.799 ( 0.877 1.519 0.000) 1.754 27.826 ( 0.517 0.895 0.000) 1.034 28.587 ( -0.165 -0.286 0.000) 0.331 28.604 ( -0.355 -0.615 0.000) 0.711 29.548 ( 0.193 0.335 0.000) 0.387 29.558 ( -0.328 -0.568 0.000) 0.656 29.667 ( -0.871 -1.508 0.000) 1.741 29.755 ( 0.046 0.080 0.000) 0.093 32.146 ( 0.159 0.275 0.000) 0.317 32.152 ( 0.107 0.185 0.000) 0.214 32.182 ( -0.038 -0.065 0.000) 0.076 32.228 ( 0.244 0.422 0.000) 0.488 56.158 ( -0.099 -0.172 0.000) 0.198 56.173 ( -1.396 -2.419 0.000) 2.793 56.681 ( 0.068 0.118 0.000) 0.136 56.973 ( 1.288 2.232 0.000) 2.577 57.106 ( -0.905 -1.567 0.000) 1.810 57.166 ( -1.151 -1.993 0.000) 2.302 57.965 ( -0.035 -0.060 0.000) 0.069 58.106 ( -0.093 -0.161 0.000) 0.186 58.144 ( -0.649 -1.123 0.000) 1.297 58.360 ( 0.080 0.139 0.000) 0.161 59.464 ( 0.018 0.031 0.000) 0.036 59.505 ( -0.654 -1.133 0.000) 1.308 62.223 ( 0.726 1.258 0.000) 1.453 62.276 ( -0.282 -0.489 0.000) 0.564 62.289 ( -0.169 -0.293 0.000) 0.339 62.508 ( 0.069 0.119 0.000) 0.138 63.014 ( 0.534 0.926 0.000) 1.069 63.043 ( 0.067 0.115 0.000) 0.133 ======================= Grid point 38 (16/48) ======================= q-point: ( 0.36 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 2.71e-05 2.71e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.957 ( -1.840 3.188 0.000) 3.681 2.024 ( 1.677 -2.905 0.000) 3.354 2.062 ( 0.709 -1.227 0.000) 1.417 2.140 ( -10.787 18.684 0.000) 21.575 2.347 ( -0.485 0.840 0.000) 0.969 2.432 ( 1.699 -2.942 0.000) 3.397 2.715 ( -2.323 4.023 0.000) 4.645 2.730 ( -0.268 0.464 0.000) 0.536 2.792 ( 2.939 -5.091 0.000) 5.878 2.825 ( 2.656 -4.600 0.000) 5.312 2.845 ( 2.182 -3.780 0.000) 4.365 3.440 ( 0.557 -0.965 0.000) 1.114 7.603 ( -1.197 2.074 0.000) 2.395 7.628 ( -0.040 0.069 0.000) 0.079 8.928 ( -0.773 1.340 0.000) 1.547 8.967 ( -0.907 1.572 0.000) 1.815 9.334 ( 0.554 -0.959 0.000) 1.107 9.359 ( 1.627 -2.817 0.000) 3.253 9.808 ( -0.075 0.129 0.000) 0.149 9.925 ( -0.533 0.923 0.000) 1.065 9.951 ( 0.456 -0.789 0.000) 0.911 9.992 ( -0.035 0.061 0.000) 0.071 20.579 ( -0.802 1.390 0.000) 1.605 20.773 ( -1.509 2.614 0.000) 3.018 21.308 ( 0.097 -0.168 0.000) 0.194 21.326 ( 1.352 -2.341 0.000) 2.704 22.731 ( -1.733 3.002 0.000) 3.466 22.823 ( 1.790 -3.100 0.000) 3.579 25.420 ( 0.028 -0.048 0.000) 0.055 25.428 ( -0.013 0.022 0.000) 0.025 25.498 ( -0.444 0.769 0.000) 0.888 25.516 ( 0.297 -0.514 0.000) 0.593 25.725 ( -0.360 0.624 0.000) 0.720 25.744 ( 0.543 -0.940 0.000) 1.086 26.364 ( -0.149 0.258 0.000) 0.298 26.370 ( 0.069 -0.119 0.000) 0.138 27.817 ( -0.583 1.009 0.000) 1.165 27.834 ( 0.168 -0.291 0.000) 0.335 28.585 ( -0.168 0.291 0.000) 0.336 28.596 ( 0.335 -0.579 0.000) 0.669 29.548 ( -0.516 0.893 0.000) 1.031 29.558 ( -0.022 0.038 0.000) 0.044 29.649 ( 0.600 -1.039 0.000) 1.200 29.756 ( 0.207 -0.359 0.000) 0.415 32.147 ( -0.343 0.595 0.000) 0.687 32.157 ( 0.175 -0.302 0.000) 0.349 32.180 ( 0.122 -0.211 0.000) 0.243 32.232 ( -0.109 0.189 0.000) 0.218 56.143 ( -0.229 0.397 0.000) 0.458 56.160 ( 0.663 -1.148 0.000) 1.325 56.683 ( 0.122 -0.211 0.000) 0.244 57.018 ( -1.539 2.666 0.000) 3.078 57.059 ( -0.524 0.907 0.000) 1.047 57.153 ( 2.194 -3.801 0.000) 4.389 57.965 ( 0.097 -0.167 0.000) 0.193 58.104 ( -0.568 0.984 0.000) 1.137 58.133 ( 0.830 -1.437 0.000) 1.659 58.361 ( -0.076 0.132 0.000) 0.153 59.466 ( -0.419 0.725 0.000) 0.837 59.491 ( 0.662 -1.147 0.000) 1.324 62.242 ( -0.705 1.221 0.000) 1.410 62.264 ( 0.017 -0.029 0.000) 0.034 62.288 ( 0.464 -0.803 0.000) 0.927 62.509 ( 0.008 -0.014 0.000) 0.016 63.026 ( -0.415 0.719 0.000) 0.830 63.042 ( 0.256 -0.443 0.000) 0.511 ======================= Grid point 133 (17/48) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 2.71e-05 2.71e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.483 ( 0.000 -0.000 22.564) 22.564 0.483 ( 0.000 0.000 22.564) 22.564 0.861 ( 0.000 0.000 40.113) 40.113 1.733 ( 0.000 0.000 -15.943) 15.943 1.733 ( 0.000 0.000 -15.943) 15.943 2.277 ( 0.000 -0.000 9.751) 9.751 2.277 ( 0.000 -0.000 9.751) 9.751 2.637 ( 0.000 0.000 -2.081) 2.081 2.637 ( 0.000 0.000 -2.081) 2.081 2.982 ( 0.000 0.000 -22.312) 22.312 4.278 ( 0.000 -0.000 10.845) 10.845 4.767 ( 0.000 -0.000 -3.002) 3.002 6.806 ( 0.000 0.000 3.012) 3.012 7.083 ( 0.000 0.000 -2.981) 2.981 9.242 ( -0.000 -0.000 -0.307) 0.307 9.242 ( 0.000 0.000 -0.307) 0.307 9.262 ( 0.000 -0.000 -0.793) 0.793 9.262 ( 0.000 0.000 -0.793) 0.793 9.873 ( 0.000 -0.000 0.591) 0.591 9.873 ( 0.000 0.000 0.591) 0.591 9.876 ( -0.000 0.000 0.499) 0.499 9.876 ( 0.000 -0.000 0.499) 0.499 20.354 ( -0.000 -0.000 2.845) 2.845 20.354 ( -0.000 0.000 2.845) 2.845 20.615 ( -0.000 0.000 -2.815) 2.815 20.615 ( 0.000 0.000 -2.815) 2.815 23.080 ( 0.000 -0.000 2.698) 2.698 23.332 ( 0.000 0.000 -2.778) 2.778 25.373 ( 0.000 0.000 1.408) 1.408 25.373 ( 0.000 0.000 1.408) 1.408 25.503 ( 0.000 0.000 -1.405) 1.405 25.503 ( 0.000 -0.000 -1.405) 1.405 25.701 ( 0.000 0.000 2.304) 2.304 25.916 ( 0.000 0.000 -2.375) 2.375 26.311 ( 0.000 0.000 0.666) 0.666 26.368 ( -0.000 0.000 -0.575) 0.575 27.562 ( -0.000 0.000 0.190) 0.190 27.574 ( 0.000 0.000 -0.083) 0.083 28.724 ( 0.000 -0.000 0.077) 0.077 28.731 ( 0.000 0.000 -0.075) 0.075 29.654 ( 0.000 0.000 1.342) 1.342 29.654 ( -0.000 0.000 1.342) 1.342 29.777 ( -0.000 -0.000 -1.322) 1.322 29.777 ( 0.000 -0.000 -1.322) 1.322 32.113 ( 0.000 -0.000 0.382) 0.382 32.113 ( 0.000 -0.000 0.382) 0.382 32.149 ( 0.000 0.000 -0.380) 0.380 32.149 ( 0.000 0.000 -0.380) 0.380 56.634 ( 0.000 -0.000 3.948) 3.948 56.634 ( 0.000 0.000 3.948) 3.948 57.101 ( 0.000 0.000 -7.205) 7.205 57.101 ( -0.000 0.000 -7.205) 7.205 57.182 ( 0.000 -0.000 2.075) 2.075 57.384 ( 0.000 -0.000 -2.333) 2.333 57.976 ( 0.000 0.000 5.845) 5.845 57.976 ( 0.000 0.000 5.845) 5.845 58.318 ( -0.000 -0.000 -2.596) 2.596 58.318 ( 0.000 -0.000 -2.596) 2.596 59.587 ( 0.000 -0.000 1.180) 1.180 59.680 ( 0.000 -0.000 -0.843) 0.843 62.179 ( -0.000 -0.000 1.213) 1.213 62.179 ( 0.000 0.000 1.213) 1.213 62.291 ( -0.000 0.000 -1.214) 1.214 62.291 ( 0.000 0.000 -1.214) 1.214 62.842 ( 0.000 -0.000 0.841) 0.841 62.924 ( 0.000 -0.000 -0.919) 0.919 ======================= Grid point 134 (18/48) ======================= q-point: ( 0.09 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 2.71e-05 2.71e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.614 ( 9.272 5.353 17.185) 20.248 0.625 ( 11.934 6.890 14.995) 20.365 1.120 ( 17.919 10.345 29.795) 36.274 1.751 ( 1.446 0.835 -15.343) 15.434 1.769 ( 2.799 1.616 -16.185) 16.505 2.279 ( 0.261 0.151 9.533) 9.537 2.332 ( 4.339 2.505 10.522) 11.654 2.635 ( -0.085 -0.049 -2.089) 2.092 2.836 ( 10.114 5.839 -9.607) 15.122 2.961 ( -1.532 -0.884 -20.086) 20.164 4.182 ( -7.789 -4.497 9.218) 12.879 4.393 ( -19.838 -11.454 11.858) 25.794 6.858 ( 4.193 2.421 2.755) 5.571 7.111 ( 2.326 1.343 -2.740) 3.837 9.213 ( -2.330 -1.345 -0.201) 2.697 9.239 ( -1.936 -1.117 -0.801) 2.374 9.256 ( 1.231 0.711 -0.236) 1.441 9.283 ( 1.698 0.980 -0.846) 2.135 9.857 ( -0.704 -0.407 0.917) 1.226 9.863 ( -0.178 -0.103 0.926) 0.949 9.893 ( 0.796 0.459 0.099) 0.924 9.898 ( 1.157 0.668 0.139) 1.343 20.363 ( 0.747 0.431 2.706) 2.841 20.612 ( -0.252 -0.145 -2.688) 2.704 20.683 ( 7.084 4.090 -3.592) 8.933 20.726 ( 17.778 10.264 -13.862) 24.771 22.829 ( -12.472 -7.201 17.817) 22.909 23.301 ( -2.510 -1.449 -3.043) 4.203 25.380 ( 0.536 0.309 1.347) 1.482 25.380 ( 0.592 0.342 1.256) 1.430 25.497 ( -0.498 -0.287 -1.263) 1.388 25.501 ( -0.112 -0.065 -1.253) 1.260 25.706 ( 0.390 0.225 2.050) 2.099 25.903 ( -1.102 -0.636 -2.190) 2.533 26.310 ( -0.059 -0.034 0.594) 0.598 26.365 ( -0.073 -0.042 -0.762) 0.767 27.580 ( 1.523 0.880 0.132) 1.764 27.588 ( 1.177 0.679 -0.045) 1.360 28.696 ( -1.446 -0.835 1.120) 2.011 28.718 ( -1.080 -0.623 -0.081) 1.249 29.643 ( -0.894 -0.516 1.277) 1.642 29.662 ( 0.627 0.362 1.223) 1.422 29.760 ( -1.384 -0.799 -1.258) 2.034 29.775 ( -0.192 -0.111 -1.232) 1.252 32.116 ( 0.178 0.103 0.357) 0.412 32.120 ( 0.548 0.317 0.375) 0.736 32.149 ( 0.015 0.009 -0.357) 0.357 32.154 ( 0.442 0.255 -0.347) 0.617 56.399 ( -11.029 -6.368 13.808) 18.784 56.642 ( 0.692 0.400 3.833) 3.916 56.967 ( -9.476 -5.471 -5.298) 12.157 57.093 ( -0.669 -0.386 -6.854) 6.898 57.173 ( -1.854 -1.070 1.827) 2.814 57.280 ( -2.625 -1.515 1.503) 3.383 57.979 ( 0.279 0.161 5.543) 5.552 58.043 ( 4.518 2.608 4.858) 7.129 58.309 ( -0.717 -0.414 -2.527) 2.659 58.326 ( -0.363 -0.210 -1.221) 1.291 59.568 ( -1.135 -0.655 0.774) 1.522 59.661 ( -1.468 -0.848 -0.927) 1.932 62.181 ( 0.140 0.081 1.199) 1.210 62.291 ( 0.527 0.304 -0.931) 1.112 62.292 ( 0.054 0.031 -1.202) 1.204 62.324 ( 5.803 3.350 -4.859) 8.277 62.863 ( 1.653 0.954 0.539) 1.984 62.926 ( 0.268 0.155 -0.841) 0.896 ======================= Grid point 135 (19/48) ======================= q-point: ( 0.18 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 2.71e-05 2.71e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( 9.535 5.505 11.534) 15.945 0.983 ( 16.527 9.542 5.220) 19.784 1.598 ( 20.711 11.957 19.004) 30.547 1.798 ( 2.412 1.393 -13.951) 14.226 1.846 ( 3.181 1.837 -16.150) 16.563 2.291 ( 0.737 0.425 8.973) 9.013 2.457 ( 5.434 3.137 11.954) 13.501 2.634 ( 0.060 0.035 -2.088) 2.090 2.921 ( -1.586 -0.916 -14.043) 14.162 2.992 ( 3.132 1.808 -4.019) 5.407 3.915 ( -13.915 -8.034 5.890) 17.113 4.023 ( -11.450 -6.611 4.055) 13.829 6.999 ( 7.380 4.261 2.076) 8.771 7.192 ( 4.309 2.488 -2.097) 5.400 9.135 ( -4.078 -2.354 0.001) 4.709 9.170 ( -3.828 -2.210 -0.762) 4.485 9.299 ( 2.247 1.297 -0.029) 2.595 9.339 ( 2.838 1.639 -0.947) 3.411 9.841 ( -0.635 -0.367 1.213) 1.417 9.865 ( 0.341 0.197 1.160) 1.225 9.912 ( 0.796 0.460 -0.383) 0.996 9.927 ( 1.240 0.716 -0.235) 1.451 20.388 ( 1.259 0.727 2.333) 2.749 20.603 ( -0.450 -0.260 -2.341) 2.398 20.867 ( 8.714 5.031 -0.959) 10.108 21.072 ( 10.684 6.169 -12.213) 17.360 22.636 ( -4.127 -2.383 16.053) 16.745 23.219 ( -4.120 -2.379 -3.436) 5.868 25.397 ( 0.853 0.492 1.197) 1.550 25.400 ( 0.969 0.560 0.844) 1.402 25.480 ( -0.829 -0.478 -0.900) 1.313 25.499 ( -0.070 -0.040 -0.933) 0.936 25.717 ( 0.553 0.319 1.441) 1.576 25.867 ( -1.833 -1.058 -1.711) 2.721 26.311 ( 0.157 0.091 0.460) 0.495 26.367 ( 0.163 0.094 -1.017) 1.034 27.627 ( 2.103 1.214 0.094) 2.430 27.633 ( 2.684 1.550 -0.047) 3.100 28.667 ( -1.065 -0.615 0.569) 1.355 28.684 ( -1.617 -0.933 -0.050) 1.868 29.613 ( -1.580 -0.912 1.095) 2.128 29.682 ( 1.016 0.587 0.928) 1.496 29.713 ( -2.466 -1.424 -1.077) 3.045 29.769 ( -0.225 -0.130 -0.982) 1.016 32.121 ( 0.191 0.110 0.318) 0.387 32.138 ( 0.895 0.517 0.347) 1.090 32.150 ( 0.127 0.073 -0.322) 0.354 32.168 ( 0.699 0.404 -0.285) 0.856 56.236 ( -3.587 -2.071 8.377) 9.345 56.665 ( 1.213 0.700 3.503) 3.773 56.712 ( -11.023 -6.364 -4.035) 13.352 57.070 ( -1.225 -0.707 -5.928) 6.094 57.100 ( -3.506 -2.024 3.176) 5.145 57.265 ( 0.194 0.112 -1.741) 1.755 57.989 ( 0.521 0.301 4.760) 4.798 58.138 ( 2.651 1.531 3.689) 4.794 58.286 ( -1.202 -0.694 -2.335) 2.716 58.307 ( -0.719 -0.415 0.056) 0.832 59.538 ( -1.368 -0.790 0.338) 1.615 59.618 ( -1.942 -1.121 -1.015) 2.461 62.185 ( 0.170 0.098 1.180) 1.196 62.294 ( 0.147 0.085 -1.186) 1.198 62.295 ( -0.030 -0.017 0.582) 0.583 62.418 ( 2.429 1.403 -3.321) 4.347 62.915 ( 2.483 1.433 -0.015) 2.867 62.938 ( 0.758 0.438 -0.549) 1.033 ======================= Grid point 136 (20/48) ======================= q-point: ( 0.27 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 2.71e-05 2.71e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( 6.220 3.591 9.003) 11.517 1.377 ( 15.876 9.166 1.587) 18.400 1.862 ( 2.757 1.592 -12.650) 13.044 1.911 ( 2.489 1.437 -13.895) 14.189 2.076 ( 18.731 10.814 11.330) 24.417 2.315 ( 1.271 0.734 8.302) 8.431 2.556 ( 2.156 1.244 12.734) 12.975 2.639 ( 0.277 0.160 -2.011) 2.036 2.889 ( -1.374 -0.793 -5.597) 5.817 3.014 ( -0.612 -0.353 1.932) 2.057 3.578 ( -13.297 -7.677 -0.627) 15.367 3.787 ( -8.747 -5.050 -3.386) 10.653 7.195 ( 8.532 4.926 1.247) 9.930 7.312 ( 5.642 3.257 -1.300) 6.643 9.024 ( -5.033 -2.906 0.167) 5.814 9.062 ( -5.024 -2.901 -0.659) 5.839 9.358 ( 2.600 1.501 0.232) 3.011 9.412 ( 3.087 1.783 -0.971) 3.695 9.827 ( -0.523 -0.302 1.444) 1.565 9.878 ( 0.675 0.390 1.172) 1.408 9.931 ( 0.703 0.406 -0.843) 1.171 9.955 ( 1.002 0.579 -0.531) 1.273 20.420 ( 1.373 0.792 1.843) 2.431 20.591 ( -0.530 -0.306 -1.870) 1.968 21.076 ( 8.258 4.768 -0.059) 9.536 21.272 ( 6.543 3.778 -6.591) 10.026 22.596 ( 0.228 0.131 10.570) 10.573 23.113 ( -4.626 -2.671 -3.301) 6.279 25.417 ( 0.767 0.443 1.054) 1.377 25.424 ( 1.025 0.592 0.301) 1.222 25.459 ( -0.892 -0.515 -0.450) 1.124 25.500 ( 0.200 0.116 -0.688) 0.726 25.729 ( 0.292 0.168 0.798) 0.866 25.821 ( -1.812 -1.046 -1.152) 2.389 26.319 ( 0.519 0.300 0.335) 0.686 26.371 ( 0.137 0.079 -0.941) 0.954 27.682 ( 2.411 1.392 0.270) 2.797 27.706 ( 3.198 1.847 -0.247) 3.701 28.638 ( -1.477 -0.853 0.214) 1.719 28.650 ( -1.030 -0.595 -0.055) 1.191 29.571 ( -1.829 -1.056 0.833) 2.271 29.647 ( -2.930 -1.692 -0.814) 3.480 29.706 ( 0.841 0.485 0.632) 1.158 29.766 ( 0.061 0.035 -0.695) 0.699 32.123 ( 0.041 0.024 0.342) 0.345 32.155 ( 0.295 0.170 -0.348) 0.487 32.161 ( 0.948 0.547 0.297) 1.134 32.186 ( 0.741 0.428 -0.239) 0.888 56.186 ( -1.158 -0.669 3.648) 3.885 56.467 ( -9.035 -5.216 -2.646) 10.763 56.698 ( 1.433 0.827 3.005) 3.431 57.018 ( -3.224 -1.861 3.415) 5.052 57.037 ( -1.514 -0.874 -4.736) 5.048 57.270 ( 0.184 0.106 -3.458) 3.465 58.003 ( 0.633 0.365 3.796) 3.866 58.155 ( -0.905 -0.523 3.646) 3.793 58.255 ( -1.301 -0.751 -2.061) 2.550 58.307 ( 0.554 0.320 -0.263) 0.692 59.504 ( -1.413 -0.816 0.371) 1.674 59.575 ( -1.499 -0.866 -1.000) 1.999 62.188 ( 0.114 0.066 1.191) 1.198 62.291 ( -0.242 -0.140 1.503) 1.529 62.298 ( 0.218 0.126 -1.198) 1.224 62.459 ( 1.147 0.662 -2.359) 2.706 62.958 ( 1.067 0.616 -0.060) 1.234 62.976 ( 2.277 1.315 -0.413) 2.662 ======================= Grid point 137 (21/48) ======================= q-point: ( 0.36 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 2.71e-05 2.71e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( 2.851 1.646 8.352) 8.977 1.711 ( 10.976 6.337 2.313) 12.883 1.923 ( 2.241 1.294 -11.996) 12.272 1.997 ( 5.790 3.343 -8.597) 10.890 2.348 ( 1.317 0.760 7.743) 7.891 2.436 ( 6.026 3.479 6.408) 9.459 2.586 ( 5.732 3.309 9.847) 11.864 2.646 ( 0.298 0.172 -1.838) 1.870 2.815 ( -5.621 -3.245 3.717) 7.479 2.998 ( -0.239 -0.138 1.685) 1.707 3.314 ( -8.625 -4.980 -5.789) 11.520 3.603 ( -6.352 -3.668 -6.435) 9.757 7.380 ( 6.379 3.683 0.781) 7.407 7.455 ( 6.088 3.515 -0.845) 7.081 8.905 ( -4.602 -2.657 0.256) 5.320 8.941 ( -4.714 -2.722 -0.540) 5.470 9.416 ( 2.080 1.201 0.460) 2.445 9.479 ( 2.365 1.366 -0.932) 2.886 9.816 ( -0.350 -0.202 1.608) 1.659 9.895 ( 0.679 0.392 1.027) 1.292 9.945 ( 0.489 0.282 -1.209) 1.334 9.974 ( 0.579 0.334 -0.702) 0.969 20.450 ( 1.053 0.608 1.390) 1.847 20.579 ( -0.436 -0.252 -1.419) 1.505 21.245 ( 5.575 3.219 0.257) 6.442 21.397 ( 3.925 2.266 -3.528) 5.743 22.626 ( 1.946 1.124 6.644) 7.014 23.006 ( -4.156 -2.399 -2.461) 5.393 25.431 ( 0.366 0.211 1.009) 1.094 25.440 ( -0.645 -0.372 -0.060) 0.747 25.446 ( 0.734 0.424 -0.199) 0.871 25.509 ( 0.502 0.290 -0.663) 0.880 25.726 ( -0.589 -0.340 0.515) 0.854 25.789 ( -0.710 -0.410 -0.866) 1.193 26.334 ( 0.721 0.416 0.179) 0.852 26.372 ( -0.069 -0.040 -0.695) 0.699 27.736 ( 1.976 1.141 0.465) 2.328 27.778 ( 2.641 1.525 -0.441) 3.082 28.604 ( -1.178 -0.680 0.311) 1.396 28.631 ( -0.607 -0.351 -0.267) 0.750 29.531 ( -1.443 -0.833 0.550) 1.754 29.580 ( -2.495 -1.441 -0.526) 2.929 29.718 ( 0.188 0.109 0.586) 0.625 29.774 ( 0.525 0.303 -0.635) 0.878 32.123 ( -0.043 -0.025 0.426) 0.429 32.163 ( 0.293 0.169 -0.432) 0.549 32.181 ( 0.714 0.412 0.244) 0.859 32.202 ( 0.553 0.319 -0.203) 0.670 56.165 ( -0.784 -0.452 1.280) 1.567 56.292 ( -5.388 -3.111 -1.500) 6.399 56.731 ( 1.249 0.721 2.448) 2.842 56.951 ( -2.275 -1.314 3.609) 4.464 57.001 ( -1.355 -0.782 -3.631) 3.954 57.273 ( 0.071 0.041 -4.687) 4.687 58.017 ( 0.526 0.304 2.973) 3.034 58.123 ( -1.393 -0.804 4.118) 4.421 58.227 ( -0.989 -0.571 -1.785) 2.119 58.319 ( 0.277 0.160 -0.911) 0.966 59.473 ( -1.098 -0.634 0.576) 1.392 59.548 ( -0.784 -0.452 -0.986) 1.338 62.190 ( 0.060 0.035 1.225) 1.227 62.285 ( -0.235 -0.136 1.975) 1.993 62.304 ( 0.184 0.106 -1.228) 1.247 62.478 ( 0.520 0.300 -2.239) 2.318 62.983 ( 0.943 0.545 0.290) 1.127 63.022 ( 1.474 0.851 -0.545) 1.787 ======================= Grid point 138 (22/48) ======================= q-point: ( 0.45 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 2.71e-05 2.71e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( 0.740 0.428 8.396) 8.440 1.876 ( 3.408 1.968 7.279) 8.274 1.962 ( 0.856 0.494 -11.824) 11.865 2.187 ( 7.495 4.327 -4.415) 9.715 2.372 ( 0.569 0.329 7.418) 7.447 2.386 ( -3.053 -1.762 4.975) 6.097 2.638 ( -7.052 -4.072 4.786) 9.446 2.651 ( 0.118 0.068 -1.679) 1.684 2.861 ( 11.615 6.706 1.449) 13.490 3.000 ( 0.037 0.021 0.434) 0.436 3.124 ( -8.189 -4.728 -3.051) 9.935 3.500 ( -2.063 -1.191 -7.053) 7.444 7.485 ( 2.287 1.320 0.920) 2.797 7.573 ( 2.950 1.703 -0.990) 3.548 8.821 ( -2.005 -1.158 0.293) 2.334 8.855 ( -2.055 -1.186 -0.462) 2.417 9.452 ( 0.795 0.459 0.594) 1.093 9.519 ( 0.885 0.511 -0.889) 1.354 9.810 ( -0.124 -0.072 1.695) 1.701 9.907 ( 0.294 0.170 0.876) 0.939 9.953 ( 0.176 0.101 -1.414) 1.428 9.983 ( 0.171 0.099 -0.761) 0.786 20.468 ( 0.395 0.228 1.118) 1.208 20.572 ( -0.171 -0.099 -1.140) 1.157 21.336 ( 1.917 1.107 0.322) 2.237 21.460 ( 1.363 0.787 -2.309) 2.794 22.672 ( 1.403 0.810 4.324) 4.617 22.926 ( -2.076 -1.199 -1.401) 2.776 25.428 ( -0.252 -0.146 0.161) 0.333 25.436 ( 0.080 0.046 1.030) 1.034 25.459 ( 0.283 0.163 -0.497) 0.595 25.520 ( 0.298 0.172 -0.778) 0.850 25.709 ( -0.494 -0.285 0.654) 0.868 25.782 ( -0.045 -0.026 -0.934) 0.936 26.350 ( 0.555 0.321 -0.036) 0.642 26.367 ( -0.284 -0.164 -0.404) 0.521 27.770 ( 0.770 0.445 0.595) 1.070 27.824 ( 1.037 0.599 -0.564) 1.323 28.584 ( -0.428 -0.247 0.407) 0.640 28.621 ( -0.218 -0.126 -0.384) 0.458 29.507 ( -0.494 -0.285 0.329) 0.659 29.536 ( -1.054 -0.608 -0.300) 1.253 29.719 ( -0.016 -0.010 0.700) 0.700 29.785 ( 0.288 0.166 -0.732) 0.804 32.122 ( -0.026 -0.015 0.493) 0.494 32.168 ( 0.118 0.068 -0.497) 0.515 32.193 ( 0.265 0.153 0.209) 0.371 32.211 ( 0.203 0.117 -0.181) 0.296 56.142 ( -0.866 -0.500 0.653) 1.195 56.216 ( -1.214 -0.701 -1.246) 1.876 56.753 ( 0.533 0.308 2.043) 2.133 56.913 ( -0.821 -0.474 3.744) 3.862 56.977 ( -0.581 -0.335 -2.941) 3.016 57.274 ( 0.015 0.009 -5.364) 5.364 58.027 ( 0.206 0.119 2.511) 2.522 58.098 ( -0.553 -0.319 4.460) 4.505 58.210 ( -0.368 -0.213 -1.608) 1.663 58.321 ( 0.014 0.008 -1.261) 1.261 59.455 ( -0.414 -0.239 0.744) 0.885 59.537 ( -0.225 -0.130 -1.004) 1.037 62.191 ( 0.020 0.012 1.250) 1.250 62.281 ( -0.090 -0.052 2.157) 2.160 62.307 ( 0.069 0.040 -1.250) 1.253 62.486 ( 0.145 0.084 -2.286) 2.292 63.000 ( 0.392 0.226 0.437) 0.629 63.046 ( 0.480 0.277 -0.555) 0.785 ======================= Grid point 145 (23/48) ======================= q-point: ( 0.09 0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 2.71e-05 2.71e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.825 ( 7.424 12.859 11.978) 19.077 0.864 ( 8.847 15.324 6.673) 18.911 1.452 ( 11.173 19.352 22.015) 31.369 1.800 ( 1.987 3.442 -14.358) 14.898 1.811 ( 1.402 2.429 -16.219) 16.460 2.292 ( 0.559 0.968 8.914) 8.984 2.412 ( 2.727 4.723 11.843) 13.038 2.639 ( 0.279 0.484 -2.172) 2.243 2.932 ( -0.968 -1.676 -15.875) 15.992 2.966 ( 2.740 4.746 -6.098) 8.198 4.013 ( -6.467 -11.202 6.264) 14.372 4.091 ( -8.528 -14.772 7.664) 18.700 6.954 ( 3.871 6.704 2.284) 8.071 7.166 ( 2.211 3.829 -2.296) 4.982 9.173 ( -1.711 -2.964 -0.231) 3.430 9.186 ( -1.866 -3.232 -0.511) 3.767 9.290 ( 1.068 1.850 -0.308) 2.159 9.310 ( 1.122 1.943 -0.802) 2.382 9.848 ( -0.308 -0.533 1.153) 1.307 9.859 ( 0.014 0.024 1.056) 1.056 9.914 ( 0.624 1.081 -0.109) 1.253 9.914 ( 0.603 1.044 -0.235) 1.229 20.383 ( 0.812 1.407 2.466) 2.953 20.606 ( -0.101 -0.175 -2.405) 2.414 20.814 ( 4.709 8.157 -1.249) 9.501 20.993 ( 7.022 12.163 -14.058) 19.871 22.668 ( -3.477 -6.022 17.495) 18.827 23.245 ( -2.196 -3.803 -3.361) 5.530 25.393 ( 0.460 0.797 0.993) 1.354 25.393 ( 0.520 0.901 1.221) 1.604 25.485 ( -0.457 -0.791 -1.008) 1.360 25.500 ( -0.041 -0.070 -1.024) 1.028 25.714 ( 0.319 0.553 1.620) 1.741 25.878 ( -0.987 -1.710 -1.855) 2.709 26.310 ( 0.041 0.071 0.497) 0.503 26.366 ( 0.075 0.129 -0.986) 0.997 27.615 ( 1.095 1.897 0.028) 2.190 27.615 ( 1.403 2.429 0.030) 2.806 28.674 ( -0.629 -1.089 0.739) 1.459 28.694 ( -0.905 -1.567 -0.064) 1.811 29.624 ( -0.739 -1.281 1.161) 1.880 29.673 ( 0.348 0.602 0.974) 1.197 29.734 ( -0.983 -1.702 -1.182) 2.293 29.767 ( -0.318 -0.550 -0.983) 1.171 32.120 ( 0.172 0.299 0.312) 0.465 32.131 ( 0.405 0.702 0.358) 0.886 32.149 ( 0.062 0.107 -0.306) 0.329 32.164 ( 0.386 0.668 -0.309) 0.832 56.263 ( -2.858 -4.950 10.132) 11.633 56.655 ( 0.414 0.717 3.451) 3.549 56.787 ( -6.253 -10.830 -4.082) 13.155 57.048 ( -1.432 -2.480 -3.764) 4.730 57.174 ( -0.382 -0.662 0.164) 0.782 57.241 ( -0.730 -1.264 -0.847) 1.688 57.988 ( 0.312 0.541 5.165) 5.202 58.116 ( 1.986 3.439 3.577) 5.345 58.301 ( -0.173 -0.300 -2.338) 2.363 58.305 ( -0.956 -1.656 0.018) 1.912 59.547 ( -0.750 -1.300 0.391) 1.551 59.630 ( -1.134 -1.964 -0.996) 2.477 62.184 ( 0.139 0.241 1.209) 1.241 62.288 ( -0.052 -0.089 -1.112) 1.117 62.300 ( 0.158 0.273 0.162) 0.354 62.400 ( 1.753 3.035 -3.860) 5.214 62.899 ( 1.373 2.379 0.130) 2.750 62.934 ( 0.351 0.607 -0.656) 0.960 ======================= Grid point 146 (24/48) ======================= q-point: ( 0.18 0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 2.71e-05 2.71e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( 3.491 14.816 7.790) 17.099 1.224 ( 13.636 12.970 1.605) 18.887 1.832 ( 5.402 5.440 -4.174) 8.729 1.864 ( 6.966 4.253 -5.801) 10.013 1.911 ( 7.060 8.894 -3.203) 11.799 2.320 ( 0.630 2.487 8.329) 8.716 2.497 ( 3.088 0.079 11.845) 12.242 2.658 ( 0.256 2.273 -1.221) 2.593 2.903 ( -0.808 -0.525 -8.718) 8.771 3.012 ( 0.135 -0.302 0.536) 0.630 3.729 ( -12.191 -9.158 1.464) 15.318 3.830 ( -5.685 -11.450 -0.859) 12.812 7.124 ( 6.396 7.530 1.514) 9.995 7.266 ( 3.960 4.544 -1.559) 6.226 9.086 ( -4.423 -2.442 -0.019) 5.052 9.109 ( -3.151 -3.439 -0.521) 4.693 9.331 ( 1.623 1.582 -0.038) 2.267 9.365 ( 3.038 0.919 -0.833) 3.282 9.836 ( -0.609 -0.186 1.360) 1.502 9.867 ( 0.703 0.127 1.114) 1.323 9.930 ( 0.227 1.107 -0.581) 1.271 9.942 ( 1.109 0.635 -0.459) 1.358 20.417 ( 0.929 2.062 2.063) 3.061 20.604 ( -0.353 0.503 -1.995) 2.087 21.000 ( 6.520 7.157 -0.338) 9.687 21.200 ( 6.000 5.551 -8.332) 11.672 22.599 ( -0.688 -0.801 12.360) 12.405 23.152 ( -3.452 -4.003 -3.438) 6.305 25.410 ( 0.586 0.647 0.729) 1.137 25.416 ( 0.853 1.022 0.860) 1.585 25.466 ( -0.664 -0.856 -0.600) 1.238 25.500 ( 0.036 0.143 -0.760) 0.775 25.726 ( 0.358 0.495 0.987) 1.161 25.836 ( -1.483 -1.825 -1.314) 2.693 26.315 ( 0.300 0.341 0.383) 0.593 26.369 ( 0.131 0.160 -0.995) 1.016 27.663 ( 1.748 2.216 0.166) 2.828 27.677 ( 2.416 2.606 -0.139) 3.557 28.651 ( -0.932 -0.882 0.243) 1.306 28.658 ( -1.059 -1.438 0.006) 1.786 29.592 ( -1.455 -1.086 0.943) 2.046 29.666 ( -1.191 -2.021 -0.272) 2.361 29.709 ( -0.444 0.881 -0.042) 0.988 29.756 ( 0.240 -1.048 -0.675) 1.269 32.126 ( 0.001 0.386 0.276) 0.474 32.145 ( 0.579 0.082 0.105) 0.595 32.157 ( 0.415 0.624 -0.040) 0.750 32.180 ( 0.565 0.733 -0.286) 0.969 56.198 ( -1.281 -1.443 5.018) 5.377 56.547 ( -7.412 -8.624 -3.103) 11.787 56.683 ( 0.853 0.707 3.409) 3.585 57.001 ( -0.746 -2.960 -1.546) 3.422 57.127 ( -4.475 1.509 -0.735) 4.779 57.239 ( 1.810 -2.300 -2.734) 4.005 58.000 ( 0.356 0.631 4.518) 4.575 58.157 ( 0.292 0.120 2.433) 2.453 58.263 ( -1.328 -1.846 -0.057) 2.275 58.306 ( 0.361 0.679 -1.405) 1.602 59.517 ( -1.077 -1.166 0.307) 1.617 59.587 ( -1.305 -1.700 -0.979) 2.356 62.190 ( 0.080 0.360 1.223) 1.277 62.287 ( 0.105 -0.284 -0.675) 0.740 62.303 ( -0.113 0.331 0.654) 0.741 62.447 ( 1.148 1.228 -2.549) 3.053 62.950 ( 0.837 1.194 -0.228) 1.476 62.955 ( 1.776 1.775 -0.303) 2.529 ======================= Grid point 147 (25/48) ======================= q-point: ( 0.27 0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 2.71e-05 2.71e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( -1.725 14.877 6.060) 16.157 1.589 ( 12.370 10.793 0.705) 16.432 1.877 ( 2.175 0.117 -11.988) 12.185 1.984 ( 2.755 5.500 -10.211) 11.921 2.243 ( 12.541 3.843 7.030) 14.882 2.378 ( 2.252 5.262 8.998) 10.665 2.523 ( 2.773 -2.657 10.035) 10.745 2.676 ( -1.407 2.153 -0.053) 2.572 2.877 ( -2.789 -0.340 -0.109) 2.812 2.988 ( -0.329 -2.235 3.069) 3.811 3.434 ( -11.016 -6.076 -4.474) 13.352 3.633 ( -4.197 -9.209 -5.387) 11.465 7.319 ( 6.339 6.804 0.799) 9.333 7.396 ( 5.073 4.616 -0.857) 6.913 8.974 ( -5.247 -1.781 0.167) 5.543 9.005 ( -4.722 -2.348 -0.507) 5.298 9.378 ( 2.432 0.324 0.272) 2.468 9.429 ( 3.440 -0.174 -0.856) 3.550 9.824 ( -0.559 0.003 1.534) 1.633 9.884 ( 0.898 0.318 1.015) 1.391 9.944 ( 0.190 0.771 -0.956) 1.243 9.964 ( 0.825 0.342 -0.677) 1.121 20.455 ( 0.503 2.491 1.631) 3.020 20.603 ( -0.956 1.582 -1.592) 2.440 21.177 ( 5.940 4.521 0.090) 7.465 21.334 ( 4.821 1.892 -4.423) 6.811 22.610 ( 1.267 1.278 7.971) 8.172 23.046 ( -3.722 -3.686 -2.865) 5.971 25.425 ( 0.476 0.234 0.571) 0.779 25.441 ( 0.607 0.842 0.334) 1.090 25.446 ( -0.490 -0.504 -0.126) 0.715 25.505 ( 0.279 0.338 -0.639) 0.775 25.733 ( -0.219 0.212 0.484) 0.572 25.794 ( -0.972 -1.476 -0.828) 1.952 26.327 ( 0.565 0.537 0.256) 0.820 26.372 ( 0.022 0.067 -0.806) 0.809 27.719 ( 1.785 2.072 0.339) 2.756 27.749 ( 2.587 2.234 -0.323) 3.433 28.618 ( -1.269 -0.966 0.212) 1.609 28.635 ( -0.500 -0.824 -0.142) 0.974 29.553 ( -1.728 -0.603 0.664) 1.947 29.610 ( -2.317 -1.771 -0.529) 2.964 29.715 ( -0.000 0.098 0.384) 0.397 29.758 ( 0.996 -0.660 -0.554) 1.317 32.127 ( -0.221 0.359 0.332) 0.537 32.155 ( 0.566 -0.083 -0.207) 0.609 32.174 ( 0.629 0.566 0.188) 0.867 32.198 ( 0.503 0.672 -0.271) 0.882 56.173 ( -0.640 -0.535 1.969) 2.138 56.350 ( -5.857 -5.748 -1.816) 8.405 56.710 ( 1.363 0.286 2.959) 3.271 56.960 ( -0.870 -1.823 0.455) 2.071 57.061 ( -4.305 1.381 -1.629) 4.805 57.246 ( 1.631 -2.238 -3.900) 4.783 58.013 ( 0.413 0.462 3.786) 3.837 58.139 ( -1.291 -0.807 2.861) 3.241 58.226 ( -0.573 -1.918 -0.730) 2.131 58.320 ( 0.167 0.724 -1.314) 1.509 59.486 ( -1.113 -0.834 0.432) 1.457 59.553 ( -0.770 -1.280 -0.914) 1.751 62.194 ( -0.065 0.548 1.196) 1.317 62.284 ( -0.025 -0.330 0.400) 0.520 62.305 ( -0.055 0.277 0.179) 0.334 62.471 ( 0.653 0.519 -2.214) 2.366 62.974 ( 0.827 0.937 0.151) 1.259 63.005 ( 1.603 1.351 -0.488) 2.152 ======================= Grid point 148 (26/48) ======================= q-point: ( 0.36 0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 2.71e-05 2.71e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.327 ( -5.643 14.432 5.635) 16.489 1.842 ( 4.972 6.083 3.943) 8.791 1.935 ( 3.250 0.759 -9.988) 10.531 2.120 ( 5.840 7.454 -6.211) 11.325 2.352 ( 0.939 -0.848 7.235) 7.345 2.401 ( -0.619 -4.128 6.116) 7.405 2.657 ( -1.471 0.531 -1.600) 2.237 2.698 ( 11.204 5.250 4.766) 13.259 2.768 ( -6.830 -0.812 5.427) 8.761 2.979 ( 1.248 -1.674 1.002) 2.316 3.209 ( -8.007 -5.932 -5.380) 11.325 3.502 ( -1.646 -5.260 -6.656) 8.641 7.465 ( 3.131 4.241 0.707) 5.318 7.533 ( 4.530 3.675 -0.765) 5.883 8.874 ( -4.325 -0.239 0.252) 4.339 8.906 ( -4.165 -0.508 -0.458) 4.221 9.418 ( 2.249 -1.012 0.486) 2.514 9.478 ( 2.831 -1.440 -0.834) 3.284 9.816 ( -0.404 0.174 1.652) 1.709 9.902 ( 0.616 0.381 0.857) 1.122 9.953 ( 0.091 0.343 -1.224) 1.274 9.978 ( 0.438 0.047 -0.789) 0.904 20.483 ( -0.307 2.537 1.303) 2.869 20.603 ( -1.491 2.520 -1.284) 3.197 21.296 ( 3.662 1.537 0.174) 3.975 21.414 ( 3.441 -0.639 -2.519) 4.312 22.657 ( 1.740 1.860 4.988) 5.601 22.950 ( -2.837 -2.923 -1.771) 4.442 25.431 ( -0.327 -0.413 0.090) 0.535 25.432 ( 0.251 -0.084 0.566) 0.624 25.461 ( 0.239 0.891 -0.017) 0.923 25.515 ( 0.411 0.261 -0.682) 0.837 25.720 ( -0.928 -0.167 0.480) 1.058 25.777 ( 0.175 -0.744 -0.758) 1.076 26.344 ( 0.605 0.524 0.075) 0.804 26.371 ( -0.216 -0.063 -0.529) 0.575 27.764 ( 1.027 1.469 0.491) 1.858 27.808 ( 1.706 1.294 -0.469) 2.192 28.592 ( -0.764 -0.488 0.329) 0.965 28.621 ( -0.208 -0.588 -0.305) 0.694 29.522 ( -1.283 0.045 0.409) 1.347 29.557 ( -1.863 -0.693 -0.350) 2.018 29.712 ( 0.235 -0.791 0.620) 1.032 29.772 ( 0.955 -0.434 -0.689) 1.255 32.127 ( -0.258 0.348 0.417) 0.601 32.163 ( 0.387 -0.092 -0.357) 0.535 32.188 ( 0.470 0.191 0.228) 0.556 32.211 ( 0.231 0.503 -0.261) 0.612 56.155 ( -0.977 -0.546 0.654) 1.296 56.230 ( -2.338 -2.701 -1.108) 3.740 56.734 ( 1.242 -0.382 2.551) 2.863 56.936 ( -0.926 0.345 1.997) 2.228 57.006 ( -2.898 0.672 -2.219) 3.712 57.251 ( 1.370 -2.126 -4.749) 5.381 58.023 ( 0.326 0.163 3.272) 3.292 58.109 ( -1.083 -0.424 3.473) 3.662 58.203 ( 0.029 -1.586 -1.066) 1.911 58.325 ( -0.157 0.388 -1.567) 1.622 59.463 ( -0.767 -0.355 0.608) 1.042 59.534 ( -0.113 -0.940 -0.895) 1.303 62.198 ( -0.262 0.757 1.125) 1.381 62.280 ( -0.051 -0.288 1.283) 1.316 62.307 ( 0.024 0.135 -0.373) 0.397 62.483 ( 0.287 0.177 -2.220) 2.245 62.996 ( 0.529 0.730 0.362) 0.972 63.037 ( 0.866 0.547 -0.519) 1.148 ======================= Grid point 149 (27/48) ======================= q-point: ( 0.45 0.09 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 2.71e-05 2.71e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.349 ( -7.902 13.687 5.586) 16.763 1.920 ( -1.239 2.146 8.473) 8.828 1.966 ( 0.017 -0.030 -9.899) 9.899 2.262 ( -1.282 2.220 -4.621) 5.284 2.334 ( 1.957 -3.390 6.873) 7.909 2.367 ( 0.071 -0.123 3.635) 3.637 2.625 ( -1.701 2.946 4.144) 5.362 2.668 ( -0.770 1.333 -1.457) 2.120 2.956 ( 0.919 -1.592 0.617) 1.939 2.965 ( 1.183 -2.050 -2.121) 3.178 3.023 ( 1.346 -2.331 0.679) 2.775 3.463 ( 1.270 -2.200 -6.779) 7.239 7.516 ( -0.893 1.546 0.861) 1.982 7.598 ( -0.336 0.582 -0.919) 1.139 8.831 ( -1.166 2.020 0.280) 2.349 8.863 ( -1.088 1.884 -0.436) 2.219 9.434 ( 1.188 -2.058 0.561) 2.441 9.497 ( 1.476 -2.556 -0.819) 3.063 9.813 ( -0.189 0.327 1.694) 1.735 9.911 ( -0.080 0.138 0.790) 0.806 9.955 ( -0.032 0.056 -1.328) 1.329 9.982 ( 0.096 -0.166 -0.822) 0.844 20.494 ( -1.258 2.179 1.181) 2.780 20.602 ( -1.676 2.903 -1.167) 3.549 21.337 ( 0.517 -0.895 0.180) 1.049 21.442 ( 1.389 -2.407 -1.979) 3.411 22.689 ( -0.446 0.772 3.717) 3.822 22.903 ( 0.565 -0.978 -1.042) 1.537 25.426 ( 0.066 -0.114 0.174) 0.219 25.434 ( 0.116 -0.201 0.607) 0.650 25.468 ( -0.338 0.586 -0.190) 0.702 25.521 ( 0.034 -0.060 -0.744) 0.747 25.709 ( -0.153 0.265 0.615) 0.687 25.776 ( 0.337 -0.584 -0.835) 1.074 26.355 ( -0.048 0.084 -0.097) 0.137 26.366 ( -0.046 0.080 -0.316) 0.329 27.781 ( -0.348 0.603 0.552) 0.889 27.831 ( -0.056 0.096 -0.526) 0.537 28.582 ( -0.012 0.021 0.377) 0.377 28.616 ( 0.196 -0.340 -0.358) 0.532 29.511 ( -0.377 0.652 0.290) 0.807 29.536 ( -0.320 0.554 -0.248) 0.686 29.710 ( 0.519 -0.898 0.732) 1.270 29.779 ( 0.419 -0.726 -0.773) 1.141 32.126 ( -0.215 0.373 0.454) 0.626 32.166 ( 0.118 -0.205 -0.409) 0.473 32.193 ( 0.082 -0.142 0.234) 0.286 32.216 ( -0.159 0.275 -0.258) 0.409 56.137 ( -0.025 0.044 0.535) 0.537 56.201 ( 0.444 -0.769 -1.135) 1.441 56.743 ( 0.590 -1.021 2.397) 2.671 56.932 ( -1.127 1.952 3.025) 3.772 56.980 ( -0.399 0.691 -2.883) 2.991 57.252 ( 1.221 -2.115 -5.062) 5.621 58.027 ( 0.058 -0.100 3.109) 3.111 58.097 ( -0.118 0.204 3.654) 3.661 58.195 ( 0.669 -1.158 -1.120) 1.744 58.325 ( -0.188 0.325 -1.673) 1.714 59.454 ( -0.081 0.140 0.688) 0.707 59.528 ( 0.391 -0.677 -0.900) 1.192 62.200 ( -0.463 0.801 1.080) 1.422 62.278 ( 0.120 -0.207 1.566) 1.584 62.308 ( -0.023 0.040 -0.541) 0.543 62.486 ( 0.007 -0.012 -2.245) 2.245 63.005 ( -0.181 0.314 0.413) 0.549 63.048 ( 0.041 -0.071 -0.505) 0.512 ======================= Grid point 158 (28/48) ======================= q-point: ( 0.18 0.18 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 2.71e-05 2.71e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.395 ( 8.144 14.106 4.925) 17.017 1.502 ( 8.180 14.169 -2.200) 16.508 1.863 ( 0.335 0.581 -12.492) 12.510 1.980 ( 3.758 6.509 -7.608) 10.694 2.130 ( 5.273 9.133 7.464) 12.920 2.406 ( 3.505 6.070 7.980) 10.621 2.461 ( -1.824 -3.160 10.751) 11.353 2.705 ( 0.889 1.540 0.264) 1.798 2.901 ( 0.029 0.051 -2.831) 2.832 2.976 ( -1.706 -2.954 4.511) 5.655 3.554 ( -4.777 -8.274 -3.028) 10.023 3.574 ( -6.845 -11.856 -5.356) 14.700 7.297 ( 5.064 8.771 0.799) 10.160 7.374 ( 3.266 5.657 -0.853) 6.588 9.028 ( -2.012 -3.485 -0.080) 4.025 9.034 ( -1.974 -3.419 -0.234) 3.955 9.358 ( 0.546 0.946 -0.024) 1.092 9.384 ( 0.621 1.076 -0.649) 1.402 9.831 ( -0.160 -0.278 1.500) 1.533 9.876 ( 0.426 0.738 0.966) 1.288 9.953 ( 0.359 0.621 -0.514) 0.882 9.953 ( 0.434 0.752 -0.963) 1.297 20.467 ( 1.465 2.537 1.780) 3.428 20.624 ( 0.780 1.351 -1.641) 2.264 21.144 ( 3.676 6.367 -0.039) 7.352 21.294 ( 2.029 3.515 -4.832) 6.310 22.606 ( 0.788 1.365 8.494) 8.639 23.060 ( -2.689 -4.657 -2.995) 6.155 25.421 ( 0.243 0.421 0.318) 0.581 25.440 ( 0.625 1.083 0.621) 1.396 25.448 ( -0.388 -0.672 -0.147) 0.789 25.505 ( 0.179 0.310 -0.642) 0.735 25.736 ( 0.233 0.404 0.451) 0.648 25.795 ( -1.150 -1.992 -0.777) 2.428 26.325 ( 0.373 0.646 0.286) 0.799 26.372 ( 0.062 0.107 -0.843) 0.852 27.714 ( 1.478 2.560 0.248) 2.966 27.736 ( 1.707 2.957 -0.237) 3.422 28.626 ( -0.828 -1.435 0.108) 1.660 28.634 ( -0.514 -0.891 -0.023) 1.029 29.569 ( -0.636 -1.102 0.711) 1.458 29.620 ( -1.306 -2.262 -0.316) 2.631 29.730 ( 0.454 0.786 -0.261) 0.944 29.730 ( -0.691 -1.196 -0.174) 1.392 32.134 ( 0.199 0.345 0.194) 0.443 32.146 ( 0.077 0.133 0.044) 0.159 32.171 ( 0.383 0.664 0.127) 0.777 32.197 ( 0.466 0.807 -0.322) 0.986 56.176 ( -0.423 -0.733 2.292) 2.444 56.374 ( -4.448 -7.704 -1.932) 9.103 56.698 ( 0.411 0.712 3.294) 3.395 56.958 ( -0.737 -1.276 -0.720) 1.640 57.140 ( -0.531 -0.919 -0.949) 1.423 57.190 ( -0.877 -1.519 -3.707) 4.101 58.012 ( 0.277 0.479 4.458) 4.492 58.148 ( -0.499 -0.864 1.232) 1.585 58.219 ( -1.220 -2.112 0.833) 2.577 58.323 ( 0.397 0.688 -1.827) 1.992 59.493 ( -0.649 -1.124 0.344) 1.343 59.552 ( -0.914 -1.584 -0.841) 2.013 62.199 ( 0.296 0.512 1.228) 1.362 62.282 ( -0.098 -0.171 -0.768) 0.793 62.307 ( 0.043 0.075 1.200) 1.203 62.468 ( 0.456 0.789 -2.202) 2.383 62.972 ( 0.655 1.135 0.074) 1.312 62.997 ( 1.092 1.891 -0.440) 2.228 ======================= Grid point 159 (29/48) ======================= q-point: ( 0.27 0.18 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 2.71e-05 2.71e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.603 ( -3.290 18.310 1.324) 18.650 1.803 ( 9.774 9.241 -0.554) 13.463 1.889 ( 1.641 1.601 -7.394) 7.741 2.121 ( 3.804 7.320 -6.877) 10.740 2.283 ( 6.413 1.174 3.826) 7.559 2.363 ( -2.934 -5.916 10.321) 12.252 2.578 ( 7.308 6.362 7.299) 12.131 2.706 ( -1.988 0.557 -0.775) 2.205 2.867 ( -4.657 -0.955 4.541) 6.574 2.928 ( 1.372 -3.067 2.201) 4.016 3.297 ( -9.696 -8.975 -6.452) 14.703 3.453 ( -0.173 -6.222 -5.893) 8.572 7.463 ( 3.459 6.632 0.323) 7.487 7.494 ( 4.266 4.637 -0.366) 6.312 8.949 ( -3.715 -0.770 0.113) 3.795 8.968 ( -2.764 -1.155 -0.313) 3.012 9.372 ( 1.057 -0.869 0.199) 1.383 9.408 ( 2.222 -1.645 -0.618) 2.833 9.825 ( -0.320 0.074 1.609) 1.642 9.895 ( 0.744 0.739 0.752) 1.291 9.958 ( -0.171 0.409 -0.815) 0.928 9.969 ( 0.589 0.134 -0.974) 1.147 20.516 ( 0.532 3.134 1.567) 3.544 20.655 ( -0.203 3.168 -1.446) 3.488 21.254 ( 3.048 2.830 -0.079) 4.161 21.348 ( 2.387 -0.391 -2.610) 3.558 22.649 ( 1.632 2.418 5.426) 6.160 22.965 ( -2.781 -4.042 -2.002) 5.299 25.427 ( 0.174 0.068 0.181) 0.260 25.432 ( -0.339 -0.557 0.004) 0.652 25.466 ( 0.509 1.164 0.375) 1.324 25.512 ( 0.253 0.244 -0.595) 0.691 25.737 ( -0.796 0.168 0.159) 0.829 25.763 ( -0.013 -1.448 -0.403) 1.503 26.340 ( 0.499 0.670 0.149) 0.849 26.373 ( -0.076 -0.013 -0.603) 0.608 27.763 ( 1.151 2.127 0.328) 2.441 27.793 ( 1.639 1.891 -0.319) 2.523 28.600 ( -0.775 -0.737 0.198) 1.088 28.617 ( -0.268 -0.834 -0.174) 0.893 29.547 ( -1.118 -0.019 0.440) 1.202 29.577 ( -1.261 -1.290 -0.219) 1.817 29.703 ( -0.577 -1.207 0.364) 1.387 29.748 ( 0.998 -0.225 -0.603) 1.188 32.137 ( -0.328 0.538 0.234) 0.672 32.153 ( 0.557 -0.098 -0.064) 0.569 32.182 ( 0.342 0.281 0.218) 0.493 32.212 ( 0.329 0.656 -0.360) 0.817 56.163 ( -0.493 -0.404 0.647) 0.908 56.241 ( -2.974 -4.501 -0.941) 5.476 56.712 ( 0.734 0.039 3.026) 3.114 56.946 ( 0.006 0.363 -0.077) 0.371 57.086 ( -4.409 0.974 -1.576) 4.782 57.185 ( 2.361 -3.476 -3.719) 5.611 58.020 ( 0.219 0.181 4.328) 4.337 58.125 ( -1.046 -0.524 1.533) 1.929 58.183 ( -0.260 -1.985 0.285) 2.022 58.331 ( -0.018 0.323 -2.061) 2.086 59.472 ( -0.665 -0.495 0.405) 0.922 59.525 ( -0.396 -1.339 -0.696) 1.560 62.210 ( 0.104 0.926 1.042) 1.397 62.278 ( -0.107 -0.268 -0.290) 0.409 62.308 ( -0.024 -0.001 1.122) 1.122 62.480 ( 0.296 0.324 -2.131) 2.176 62.996 ( 0.602 1.057 0.262) 1.244 63.029 ( 0.809 0.871 -0.449) 1.271 ======================= Grid point 160 (30/48) ======================= q-point: ( 0.36 0.18 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 2.71e-05 2.71e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.681 ( -8.368 17.763 0.131) 19.636 1.949 ( 1.796 3.195 -2.522) 4.449 1.978 ( 0.620 4.831 2.732) 5.585 2.256 ( -0.099 -6.106 7.708) 9.834 2.278 ( 4.329 6.873 -4.204) 9.146 2.372 ( 1.246 -0.125 0.529) 1.359 2.674 ( -0.957 1.341 -0.977) 1.915 2.731 ( -2.943 -0.934 2.849) 4.201 2.807 ( 7.469 2.894 3.697) 8.822 2.932 ( 1.634 -2.737 1.385) 3.475 3.041 ( -7.432 -10.062 -2.803) 12.819 3.415 ( 0.871 -2.874 -6.172) 6.864 7.548 ( 0.341 3.561 0.525) 3.616 7.597 ( 2.026 2.373 -0.557) 3.169 8.892 ( -2.845 1.774 0.235) 3.361 8.921 ( -2.548 1.756 -0.396) 3.120 9.379 ( 1.665 -2.487 0.378) 3.017 9.425 ( 2.486 -3.438 -0.627) 4.288 9.822 ( -0.277 0.300 1.674) 1.723 9.913 ( 0.287 0.653 0.601) 0.932 9.956 ( -0.114 -0.084 -0.878) 0.889 9.977 ( 0.267 -0.094 -1.074) 1.111 20.546 ( -0.920 3.136 1.458) 3.579 20.677 ( -1.764 4.251 -1.385) 4.806 21.309 ( 1.547 -0.141 -0.187) 1.564 21.374 ( 2.450 -2.916 -1.578) 4.123 22.702 ( 0.868 2.410 3.353) 4.219 22.887 ( -1.162 -3.033 -0.822) 3.350 25.424 ( -0.084 -0.241 0.121) 0.282 25.430 ( 0.110 -0.103 0.159) 0.219 25.480 ( -0.110 0.931 0.083) 0.941 25.517 ( 0.246 -0.070 -0.576) 0.631 25.720 ( -0.762 0.154 0.362) 0.857 25.760 ( 0.565 -0.895 -0.501) 1.171 26.355 ( 0.353 0.463 -0.029) 0.583 26.369 ( -0.252 -0.073 -0.354) 0.441 27.794 ( 0.118 1.384 0.378) 1.440 27.828 ( 0.696 0.612 -0.365) 0.996 28.585 ( -0.351 -0.138 0.253) 0.454 28.608 ( 0.099 -0.656 -0.241) 0.706 29.531 ( -0.952 0.773 0.273) 1.257 29.552 ( -0.809 0.136 -0.185) 0.841 29.687 ( 0.393 -1.488 0.733) 1.705 29.759 ( 0.756 -0.741 -0.820) 1.339 32.136 ( -0.360 0.568 0.304) 0.737 32.160 ( 0.329 -0.171 -0.208) 0.425 32.188 ( 0.229 -0.109 0.306) 0.397 32.221 ( 0.011 0.436 -0.382) 0.580 56.144 ( -0.902 -0.368 0.236) 1.002 56.183 ( -0.028 -1.781 -0.752) 1.933 56.722 ( 0.631 -0.552 2.834) 2.955 56.965 ( 0.429 2.341 0.547) 2.442 57.020 ( -3.542 0.639 -1.811) 4.029 57.191 ( 2.201 -3.536 -4.007) 5.780 58.023 ( 0.159 -0.090 4.237) 4.241 58.106 ( -0.687 0.139 1.995) 2.115 58.168 ( 0.549 -1.680 -0.263) 1.786 58.332 ( -0.155 0.221 -2.198) 2.215 59.460 ( -0.433 0.122 0.460) 0.644 59.511 ( 0.298 -1.168 -0.626) 1.358 62.220 ( -0.361 1.204 0.723) 1.450 62.274 ( 0.001 -0.333 0.425) 0.540 62.307 ( 0.046 -0.100 0.792) 0.799 62.486 ( 0.102 0.078 -2.127) 2.131 63.012 ( 0.080 0.776 0.298) 0.836 63.044 ( 0.348 0.061 -0.385) 0.522 ======================= Grid point 170 (31/48) ======================= q-point: ( 0.27 0.27 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 2.71e-05 2.71e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.889 ( 3.094 5.359 -3.744) 7.233 1.941 ( 3.285 5.690 -2.198) 6.929 2.017 ( 6.236 10.801 1.601) 12.574 2.230 ( -3.381 -5.855 8.550) 10.900 2.272 ( 3.911 6.774 -3.469) 8.557 2.316 ( 1.544 2.674 0.106) 3.089 2.690 ( 2.079 3.600 5.558) 6.941 2.696 ( -0.831 -1.439 -2.519) 3.018 2.826 ( -1.227 -2.126 5.204) 5.754 2.888 ( -0.545 -0.944 2.354) 2.594 3.056 ( -7.213 -12.494 -4.324) 15.061 3.389 ( -0.674 -1.167 -5.871) 6.023 7.573 ( 1.860 3.221 0.084) 3.720 7.581 ( 2.245 3.888 -0.103) 4.491 8.936 ( -0.294 -0.509 0.184) 0.616 8.959 ( 0.057 0.099 -0.330) 0.349 9.349 ( -0.648 -1.122 0.121) 1.301 9.372 ( -0.884 -1.531 -0.391) 1.810 9.826 ( 0.017 0.030 1.671) 1.671 9.914 ( 0.572 0.990 0.443) 1.226 9.957 ( -0.240 -0.415 -0.380) 0.612 9.973 ( 0.129 0.223 -1.407) 1.431 20.573 ( 1.260 2.183 1.645) 3.010 20.722 ( 1.646 2.851 -1.557) 3.641 21.294 ( 0.615 1.066 -0.413) 1.298 21.328 ( -0.696 -1.205 -1.349) 1.938 22.707 ( 1.741 3.016 3.244) 4.759 22.882 ( -2.188 -3.789 -0.757) 4.440 25.423 ( -0.148 -0.256 0.086) 0.308 25.428 ( 0.003 0.006 0.004) 0.008 25.487 ( 0.501 0.868 0.141) 1.012 25.514 ( -0.018 -0.032 -0.470) 0.472 25.736 ( -0.384 -0.665 0.016) 0.768 25.742 ( -0.087 -0.151 -0.117) 0.210 26.354 ( 0.341 0.591 0.013) 0.683 26.371 ( -0.091 -0.157 -0.383) 0.424 27.802 ( 0.843 1.459 0.237) 1.702 27.823 ( 0.551 0.955 -0.232) 1.126 28.589 ( -0.185 -0.320 0.147) 0.397 28.602 ( -0.339 -0.587 -0.139) 0.692 29.550 ( 0.118 0.205 0.177) 0.296 29.558 ( -0.301 -0.521 -0.019) 0.602 29.674 ( -0.756 -1.310 0.687) 1.661 29.746 ( -0.016 -0.027 -0.846) 0.846 32.147 ( 0.141 0.245 0.099) 0.299 32.153 ( 0.088 0.152 0.013) 0.176 32.185 ( 0.012 0.021 0.340) 0.341 32.223 ( 0.228 0.395 -0.433) 0.629 56.156 ( -0.227 -0.393 -0.128) 0.471 56.169 ( -1.297 -2.246 -0.338) 2.616 56.713 ( 0.040 0.068 2.972) 2.973 56.972 ( 1.190 2.062 -0.462) 2.425 57.095 ( -0.760 -1.317 -0.933) 1.784 57.115 ( -1.161 -2.012 -3.964) 4.594 58.021 ( 0.009 0.015 4.697) 4.697 58.117 ( -0.152 -0.263 0.912) 0.961 58.150 ( -0.684 -1.184 0.470) 1.446 58.334 ( 0.021 0.037 -2.404) 2.404 59.467 ( -0.026 -0.045 0.278) 0.283 59.500 ( -0.576 -0.997 -0.425) 1.227 62.231 ( 0.560 0.969 0.632) 1.285 62.272 ( -0.225 -0.390 -0.432) 0.624 62.306 ( -0.075 -0.130 1.648) 1.655 62.485 ( 0.089 0.154 -2.061) 2.069 63.016 ( 0.502 0.869 0.213) 1.026 63.040 ( 0.122 0.212 -0.300) 0.387 ======================= Grid point 171 (32/48) ======================= q-point: ( 0.36 0.27 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 2.71e-05 2.71e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.947 ( -3.550 6.149 -0.655) 7.130 1.991 ( -0.776 1.344 -1.504) 2.161 2.135 ( 2.592 -4.489 4.959) 7.174 2.173 ( -7.352 12.733 2.855) 14.978 2.366 ( -0.014 0.024 0.594) 0.595 2.373 ( 0.285 -0.494 -4.263) 4.301 2.682 ( 0.856 -1.483 -2.609) 3.121 2.697 ( 1.237 -2.142 -1.871) 3.102 2.839 ( 0.180 -0.312 3.557) 3.575 2.867 ( 1.395 -2.416 2.971) 4.075 2.878 ( 1.533 -2.656 3.072) 4.340 3.379 ( 0.483 -0.836 -5.726) 5.807 7.606 ( -1.089 1.886 0.209) 2.188 7.625 ( -0.153 0.265 -0.217) 0.375 8.930 ( -0.786 1.362 0.271) 1.596 8.962 ( -0.895 1.551 -0.422) 1.840 9.335 ( 0.653 -1.130 0.121) 1.311 9.355 ( 1.519 -2.631 -0.317) 3.054 9.827 ( -0.078 0.136 1.696) 1.703 9.928 ( -0.424 0.734 0.264) 0.887 9.948 ( 0.319 -0.553 -0.258) 0.688 9.976 ( 0.009 -0.016 -1.461) 1.461 20.597 ( -0.855 1.481 1.709) 2.418 20.754 ( -1.426 2.470 -1.692) 3.316 21.301 ( 0.168 -0.292 -0.580) 0.671 21.315 ( 1.204 -2.085 -0.847) 2.552 22.754 ( -1.358 2.352 1.921) 3.326 22.827 ( 1.471 -2.548 0.278) 2.955 25.421 ( 0.036 -0.062 0.093) 0.117 25.428 ( 0.024 -0.042 -0.046) 0.067 25.498 ( -0.394 0.683 -0.037) 0.789 25.512 ( 0.223 -0.387 -0.341) 0.562 25.727 ( -0.284 0.492 0.147) 0.587 25.742 ( 0.447 -0.773 -0.179) 0.911 26.362 ( -0.132 0.229 -0.108) 0.285 26.368 ( 0.043 -0.075 -0.229) 0.245 27.818 ( -0.510 0.884 0.157) 1.032 27.833 ( 0.097 -0.168 -0.152) 0.246 28.586 ( -0.120 0.207 0.104) 0.261 28.595 ( 0.287 -0.497 -0.100) 0.583 29.550 ( -0.453 0.785 0.105) 0.912 29.557 ( -0.059 0.102 -0.064) 0.134 29.659 ( 0.547 -0.947 0.923) 1.431 29.746 ( 0.234 -0.405 -0.959) 1.067 32.148 ( -0.278 0.481 0.108) 0.566 32.156 ( 0.135 -0.235 -0.078) 0.282 32.185 ( 0.084 -0.145 0.446) 0.476 32.227 ( -0.097 0.168 -0.461) 0.500 56.142 ( -0.130 0.225 -0.085) 0.274 56.155 ( 0.557 -0.965 -0.421) 1.191 56.714 ( 0.117 -0.203 2.929) 2.938 57.025 ( -1.210 2.096 0.625) 2.500 57.033 ( -0.998 1.728 -2.996) 3.600 57.110 ( 2.324 -4.025 -2.929) 5.493 58.021 ( 0.044 -0.076 4.788) 4.789 58.114 ( -0.351 0.608 0.938) 1.171 58.137 ( 0.678 -1.174 0.289) 1.386 58.335 ( -0.034 0.059 -2.499) 2.500 59.468 ( -0.324 0.561 0.170) 0.669 59.488 ( 0.555 -0.961 -0.265) 1.141 62.244 ( -0.571 0.989 0.175) 1.155 62.265 ( 0.295 -0.511 -0.120) 0.603 62.304 ( 0.076 -0.131 1.763) 1.770 62.487 ( -0.012 0.020 -2.028) 2.028 63.027 ( -0.354 0.612 0.117) 0.717 63.040 ( 0.189 -0.327 -0.171) 0.415 ======================= Grid point 266 (33/48) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 2.71e-05 2.71e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( 0.000 0.000 21.080) 21.080 0.945 ( 0.000 -0.000 21.080) 21.080 1.366 ( 0.000 -0.000 -18.794) 18.794 1.366 ( 0.000 0.000 -18.794) 18.794 1.677 ( 0.000 0.000 36.929) 36.929 2.403 ( 0.000 0.000 -31.551) 31.551 2.452 ( 0.000 0.000 6.892) 6.892 2.452 ( -0.000 0.000 6.892) 6.892 2.569 ( 0.000 -0.000 -4.338) 4.338 2.569 ( 0.000 -0.000 -4.338) 4.338 4.502 ( 0.000 0.000 9.595) 9.595 4.670 ( 0.000 -0.000 -6.263) 6.263 6.892 ( -0.000 0.000 4.856) 4.856 6.998 ( 0.000 0.000 -4.838) 4.838 9.237 ( 0.000 -0.000 0.025) 0.025 9.237 ( 0.000 0.000 0.025) 0.025 9.245 ( 0.000 0.000 -0.682) 0.682 9.245 ( 0.000 -0.000 -0.682) 0.682 9.885 ( 0.000 0.000 0.360) 0.360 9.885 ( 0.000 0.000 0.360) 0.360 9.885 ( -0.000 0.000 0.290) 0.290 9.885 ( 0.000 0.000 0.290) 0.290 20.435 ( 0.000 0.000 4.589) 4.589 20.435 ( 0.000 0.000 4.589) 4.589 20.535 ( 0.000 0.000 -4.570) 4.570 20.535 ( 0.000 0.000 -4.570) 4.570 23.157 ( -0.000 0.000 4.401) 4.401 23.253 ( -0.000 0.000 -4.450) 4.450 25.413 ( 0.000 0.000 2.275) 2.275 25.413 ( 0.000 0.000 2.275) 2.275 25.463 ( -0.000 0.000 -2.273) 2.273 25.463 ( -0.000 -0.000 -2.273) 2.273 25.767 ( -0.000 0.000 3.757) 3.757 25.849 ( 0.000 -0.000 -3.800) 3.800 26.330 ( 0.000 0.000 1.027) 1.027 26.351 ( 0.000 -0.000 -0.972) 0.972 27.566 ( 0.000 -0.000 0.247) 0.247 27.571 ( 0.000 -0.000 -0.182) 0.182 28.726 ( 0.000 0.000 0.123) 0.123 28.729 ( 0.000 0.000 -0.122) 0.122 29.692 ( 0.000 -0.000 2.161) 2.161 29.692 ( -0.000 0.000 2.161) 2.161 29.739 ( -0.000 0.000 -2.149) 2.149 29.739 ( -0.000 0.000 -2.149) 2.149 32.124 ( 0.000 0.000 0.617) 0.617 32.124 ( -0.000 0.000 0.617) 0.617 32.138 ( 0.000 0.000 -0.616) 0.616 32.138 ( 0.000 -0.000 -0.616) 0.616 56.753 ( 0.000 -0.000 7.167) 7.167 56.753 ( 0.000 -0.000 7.167) 7.167 56.925 ( -0.000 -0.000 -8.783) 8.783 56.925 ( 0.000 0.000 -8.783) 8.783 57.242 ( 0.000 -0.000 3.469) 3.469 57.319 ( 0.000 -0.000 -3.627) 3.627 58.113 ( 0.000 0.000 6.587) 6.587 58.113 ( -0.000 0.000 6.587) 6.587 58.238 ( -0.000 0.000 -4.975) 4.975 58.238 ( 0.000 0.000 -4.975) 4.975 59.619 ( -0.000 0.000 1.723) 1.723 59.655 ( -0.000 -0.000 -1.517) 1.517 62.214 ( -0.000 0.000 1.964) 1.964 62.214 ( 0.000 0.000 1.964) 1.964 62.256 ( 0.000 -0.000 -1.964) 1.964 62.256 ( 0.000 -0.000 -1.964) 1.964 62.867 ( 0.000 0.000 1.401) 1.401 62.898 ( 0.000 -0.000 -1.449) 1.449 ======================= Grid point 267 (34/48) ======================= q-point: ( 0.09 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 2.71e-05 2.71e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( 5.077 2.931 19.245) 20.118 1.008 ( 4.866 2.809 19.157) 19.964 1.400 ( 2.702 1.560 -17.807) 18.078 1.404 ( 3.020 1.744 -18.328) 18.657 1.790 ( 8.828 5.097 32.161) 33.738 2.435 ( 2.737 1.580 -27.674) 27.854 2.451 ( 0.007 0.004 6.800) 6.800 2.530 ( 5.957 3.439 7.293) 10.025 2.568 ( -0.081 -0.047 -4.321) 4.322 2.681 ( 7.920 4.572 -6.611) 11.285 4.367 ( -10.714 -6.186 7.457) 14.445 4.472 ( -14.635 -8.450 -1.912) 17.007 6.936 ( 3.604 2.081 4.448) 6.092 7.033 ( 2.891 1.669 -4.439) 5.554 9.211 ( -2.136 -1.233 0.165) 2.472 9.221 ( -1.979 -1.142 -0.764) 2.409 9.254 ( 1.397 0.806 0.165) 1.621 9.265 ( 1.579 0.912 -0.792) 1.988 9.878 ( -0.293 -0.169 0.933) 0.992 9.884 ( 0.213 0.123 0.916) 0.948 9.892 ( 0.273 0.157 -0.325) 0.452 9.897 ( 0.713 0.412 -0.286) 0.872 20.440 ( 0.429 0.248 4.370) 4.398 20.535 ( 0.047 0.027 -4.359) 4.359 20.594 ( 11.387 6.574 -0.130) 13.149 20.633 ( 7.728 4.462 -2.904) 9.384 23.072 ( -6.019 -3.475 7.934) 10.548 23.210 ( -3.342 -1.929 -5.447) 6.675 25.416 ( 0.244 0.141 2.037) 2.056 25.418 ( 0.385 0.223 2.160) 2.206 25.461 ( -0.171 -0.099 -2.041) 2.051 25.465 ( 0.154 0.089 -2.118) 2.125 25.765 ( -0.122 -0.070 3.427) 3.430 25.841 ( -0.675 -0.389 -3.497) 3.583 26.327 ( -0.189 -0.109 0.932) 0.957 26.347 ( -0.261 -0.151 -0.935) 0.982 27.584 ( 1.401 0.809 0.165) 1.626 27.587 ( 1.270 0.733 -0.112) 1.470 28.710 ( -1.218 -0.703 0.377) 1.456 28.715 ( -1.098 -0.634 -0.174) 1.279 29.680 ( -1.046 -0.604 2.056) 2.385 29.697 ( 0.361 0.208 1.973) 2.017 29.724 ( -1.233 -0.712 -2.044) 2.492 29.740 ( 0.041 0.024 -1.966) 1.967 32.126 ( 0.126 0.073 0.578) 0.596 32.131 ( 0.527 0.304 0.604) 0.858 32.138 ( 0.064 0.037 -0.578) 0.582 32.144 ( 0.493 0.285 -0.597) 0.825 56.627 ( -8.752 -5.053 9.270) 13.714 56.758 ( 0.398 0.230 6.945) 6.961 56.815 ( -8.223 -4.748 -8.518) 12.756 56.924 ( -0.073 -0.042 -8.466) 8.467 57.220 ( -1.622 -0.937 2.669) 3.261 57.273 ( -2.687 -1.551 -1.932) 3.655 58.111 ( -0.202 -0.117 6.347) 6.351 58.161 ( 3.120 1.801 5.738) 6.775 58.231 ( -0.533 -0.308 -4.829) 4.868 58.268 ( 1.594 0.921 -4.143) 4.534 59.596 ( -1.592 -0.919 1.728) 2.523 59.633 ( -1.596 -0.921 -1.630) 2.460 62.215 ( 0.112 0.065 1.941) 1.945 62.257 ( 0.079 0.046 -1.943) 1.945 62.269 ( 3.330 1.923 -0.203) 3.850 62.280 ( 2.036 1.176 -0.966) 2.542 62.880 ( 1.086 0.627 1.022) 1.618 62.904 ( 0.549 0.317 -1.184) 1.343 ======================= Grid point 268 (35/48) ======================= q-point: ( 0.18 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 2.71e-05 2.71e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.149 ( 6.297 3.635 15.666) 17.271 1.185 ( 9.785 5.649 13.163) 17.347 1.484 ( 3.987 2.302 -15.693) 16.354 1.501 ( 4.951 2.859 -16.150) 17.132 2.058 ( 12.762 7.368 23.208) 27.491 2.454 ( 0.312 0.180 6.545) 6.555 2.531 ( 5.125 2.959 -20.303) 21.148 2.568 ( 0.120 0.069 -4.248) 4.250 2.697 ( 7.103 4.101 9.072) 12.230 2.875 ( 7.246 4.184 -7.146) 11.003 4.028 ( -16.905 -9.760 4.128) 19.952 4.073 ( -16.955 -9.789 0.129) 19.579 7.058 ( 6.415 3.704 3.367) 8.137 7.132 ( 5.242 3.027 -3.381) 6.933 9.138 ( -3.891 -2.247 0.384) 4.510 9.152 ( -3.793 -2.190 -0.841) 4.460 9.302 ( 2.501 1.444 0.425) 2.919 9.317 ( 2.721 1.571 -0.985) 3.293 9.871 ( -0.280 -0.162 1.493) 1.528 9.894 ( 0.532 0.307 1.348) 1.482 9.898 ( 0.265 0.153 -0.994) 1.040 9.917 ( 0.874 0.505 -0.798) 1.287 20.454 ( 0.720 0.416 3.779) 3.870 20.537 ( 0.067 0.039 -3.785) 3.785 20.853 ( 10.296 5.945 0.127) 11.890 20.896 ( 12.051 6.958 -4.534) 14.635 22.925 ( -5.451 -3.147 11.049) 12.716 23.111 ( -4.548 -2.626 -6.855) 8.635 25.424 ( 0.383 0.221 1.399) 1.467 25.431 ( 0.632 0.365 1.868) 2.005 25.455 ( -0.302 -0.175 -1.433) 1.475 25.470 ( 0.283 0.163 -1.732) 1.762 25.761 ( -0.238 -0.138 2.560) 2.574 25.818 ( -1.144 -0.660 -2.699) 3.005 26.324 ( 0.044 0.025 0.811) 0.812 26.344 ( 0.048 0.028 -1.037) 1.039 27.629 ( 2.268 1.309 0.130) 2.622 27.632 ( 2.490 1.438 -0.100) 2.877 28.677 ( -1.418 -0.819 0.357) 1.676 28.682 ( -1.544 -0.892 -0.149) 1.789 29.644 ( -1.854 -1.071 1.763) 2.773 29.683 ( -2.193 -1.266 -1.751) 3.079 29.709 ( 0.619 0.357 1.506) 1.667 29.742 ( 0.144 0.083 -1.524) 1.533 32.130 ( 0.170 0.098 0.517) 0.552 32.141 ( 0.145 0.084 -0.519) 0.545 32.148 ( 0.843 0.487 0.550) 1.118 32.160 ( 0.768 0.443 -0.524) 1.030 56.422 ( -7.393 -4.268 8.688) 12.180 56.591 ( -9.447 -5.454 -7.150) 13.043 56.771 ( 0.663 0.383 6.311) 6.357 56.921 ( -0.196 -0.113 -7.579) 7.582 57.166 ( -2.713 -1.566 2.907) 4.273 57.222 ( -1.642 -0.948 -2.351) 3.020 58.105 ( -0.286 -0.165 5.689) 5.698 58.214 ( -0.871 -0.503 -4.420) 4.533 58.224 ( 1.703 0.983 3.935) 4.399 58.289 ( 0.225 0.130 -1.991) 2.008 59.556 ( -1.661 -0.959 1.340) 2.339 59.589 ( -1.911 -1.103 -1.620) 2.737 62.218 ( 0.162 0.094 1.912) 1.921 62.260 ( 0.153 0.089 -1.916) 1.924 62.314 ( 1.311 0.757 1.352) 2.029 62.354 ( 2.651 1.530 -2.481) 3.940 62.917 ( 1.907 1.101 0.239) 2.215 62.926 ( 1.251 0.722 -0.565) 1.551 ======================= Grid point 269 (36/48) ======================= q-point: ( 0.27 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 2.71e-05 2.71e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.286 ( 4.911 2.835 13.322) 14.478 1.457 ( 12.535 7.237 6.255) 15.767 1.579 ( 3.731 2.154 -13.959) 14.609 1.642 ( 6.955 4.016 -11.126) 13.722 2.366 ( 12.261 7.079 14.952) 20.591 2.468 ( 0.785 0.453 6.146) 6.212 2.575 ( 0.459 0.265 -4.046) 4.080 2.662 ( 5.271 3.043 -11.633) 13.129 2.834 ( 3.677 2.123 9.976) 10.842 3.007 ( 3.813 2.201 -4.585) 6.356 3.601 ( -17.797 -10.275 3.291) 20.812 3.696 ( -14.233 -8.217 -4.923) 17.156 7.231 ( 7.630 4.405 2.042) 9.044 7.275 ( 6.526 3.768 -2.075) 7.816 9.031 ( -4.929 -2.846 0.518) 5.715 9.045 ( -4.927 -2.844 -0.814) 5.747 9.368 ( 2.855 1.648 0.720) 3.375 9.388 ( 3.044 1.758 -1.154) 3.700 9.865 ( -0.237 -0.137 1.990) 2.008 9.904 ( 0.235 0.136 -1.625) 1.648 9.908 ( 0.643 0.371 1.526) 1.697 9.937 ( 0.773 0.447 -1.140) 1.448 20.473 ( 0.781 0.451 2.996) 3.128 20.538 ( 0.054 0.031 -3.013) 3.013 21.088 ( 8.853 5.111 1.459) 10.327 21.149 ( 8.864 5.118 -4.488) 11.176 22.826 ( -2.809 -1.622 10.190) 10.694 23.007 ( -4.011 -2.316 -6.803) 8.230 25.433 ( 0.387 0.224 0.569) 0.724 25.446 ( 0.624 0.360 1.567) 1.725 25.447 ( -0.345 -0.199 -0.663) 0.773 25.478 ( 0.393 0.227 -1.350) 1.425 25.754 ( -0.375 -0.216 1.523) 1.583 25.789 ( -1.197 -0.691 -1.733) 2.217 26.330 ( 0.389 0.224 0.706) 0.836 26.348 ( 0.274 0.158 -1.039) 1.086 27.689 ( 2.650 1.530 0.425) 3.090 27.699 ( 2.951 1.704 -0.411) 3.432 28.643 ( -1.422 -0.821 0.259) 1.662 28.648 ( -1.233 -0.712 -0.176) 1.435 29.595 ( -2.168 -1.252 1.339) 2.839 29.624 ( -2.589 -1.495 -1.327) 3.270 29.724 ( 0.599 0.346 1.034) 1.244 29.747 ( 0.304 0.175 -1.067) 1.123 32.133 ( 0.119 0.069 0.557) 0.573 32.145 ( 0.216 0.125 -0.560) 0.613 32.169 ( 0.881 0.509 0.464) 1.118 32.179 ( 0.799 0.461 -0.432) 1.019 56.283 ( -4.388 -2.533 5.185) 7.249 56.389 ( -7.209 -4.162 -4.610) 9.515 56.788 ( 0.728 0.420 5.372) 5.437 56.914 ( -0.335 -0.194 -6.320) 6.331 57.100 ( -2.627 -1.517 4.081) 5.085 57.187 ( -1.313 -0.758 -4.142) 4.411 58.098 ( -0.232 -0.134 4.797) 4.804 58.192 ( -0.908 -0.524 -3.846) 3.986 58.236 ( -0.523 -0.302 3.482) 3.534 58.290 ( -0.064 -0.037 -1.588) 1.589 59.520 ( -1.355 -0.782 1.107) 1.916 59.548 ( -1.438 -0.830 -1.470) 2.218 62.222 ( 0.147 0.085 1.930) 1.938 62.264 ( 0.186 0.108 -1.935) 1.947 62.336 ( 0.505 0.292 2.663) 2.726 62.398 ( 1.157 0.668 -3.121) 3.395 62.959 ( 1.526 0.881 0.186) 1.772 62.966 ( 1.982 1.144 -0.473) 2.337 ======================= Grid point 270 (37/48) ======================= q-point: ( 0.36 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 2.71e-05 2.71e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( 2.713 1.567 12.583) 12.967 1.655 ( 2.518 1.454 -13.263) 13.578 1.764 ( 12.458 7.193 2.814) 14.658 1.846 ( 10.404 6.007 -5.415) 13.177 2.489 ( 0.904 0.522 5.670) 5.765 2.588 ( 0.543 0.313 -3.709) 3.762 2.596 ( 4.500 2.598 8.377) 9.858 2.747 ( 1.130 0.653 -3.152) 3.411 2.861 ( -0.302 -0.174 9.300) 9.306 3.066 ( 1.105 0.638 -4.329) 4.513 3.219 ( -12.590 -7.269 4.504) 15.220 3.420 ( -8.237 -4.755 -10.320) 14.034 7.403 ( 6.287 3.630 1.293) 7.374 7.432 ( 6.176 3.566 -1.333) 7.255 8.913 ( -4.569 -2.638 0.551) 5.304 8.927 ( -4.614 -2.664 -0.723) 5.377 9.431 ( 2.263 1.306 0.961) 2.784 9.455 ( 2.374 1.371 -1.244) 3.010 9.860 ( -0.161 -0.093 2.371) 2.379 9.909 ( 0.163 0.094 -2.128) 2.136 9.923 ( 0.529 0.305 1.472) 1.594 9.953 ( 0.496 0.287 -1.276) 1.399 20.490 ( 0.595 0.344 2.263) 2.365 20.539 ( 0.026 0.015 -2.281) 2.281 21.263 ( 5.670 3.274 1.680) 6.760 21.318 ( 5.306 3.064 -3.426) 7.020 22.785 ( -0.781 -0.451 7.605) 7.659 22.924 ( -2.821 -1.628 -5.304) 6.224 25.439 ( -0.258 -0.149 0.038) 0.300 25.442 ( 0.262 0.151 -0.201) 0.363 25.458 ( 0.380 0.219 1.475) 1.539 25.488 ( 0.427 0.247 -1.257) 1.350 25.742 ( -0.604 -0.349 0.999) 1.218 25.766 ( -0.656 -0.379 -1.220) 1.436 26.341 ( 0.503 0.290 0.487) 0.758 26.355 ( 0.222 0.128 -0.796) 0.836 27.749 ( 2.185 1.261 0.740) 2.629 27.765 ( 2.439 1.408 -0.726) 2.908 28.613 ( -1.020 -0.589 0.485) 1.274 28.623 ( -0.804 -0.464 -0.460) 1.036 29.546 ( -1.765 -1.019 0.878) 2.220 29.565 ( -2.167 -1.251 -0.863) 2.648 29.735 ( 0.298 0.172 0.962) 1.022 29.756 ( 0.430 0.248 -0.990) 1.108 32.135 ( 0.062 0.036 0.693) 0.696 32.150 ( 0.190 0.110 -0.696) 0.730 32.188 ( 0.658 0.380 0.379) 0.849 32.196 ( 0.595 0.344 -0.355) 0.774 56.203 ( -2.442 -1.410 2.195) 3.573 56.251 ( -4.262 -2.461 -2.241) 5.408 56.804 ( 0.587 0.339 4.347) 4.400 56.906 ( -0.372 -0.215 -5.021) 5.040 57.046 ( -1.847 -1.067 5.082) 5.511 57.160 ( -0.929 -0.537 -5.633) 5.734 58.094 ( -0.121 -0.070 3.953) 3.956 58.172 ( -0.663 -0.383 -3.276) 3.364 58.215 ( -0.912 -0.527 4.136) 4.268 58.285 ( -0.306 -0.177 -2.389) 2.415 59.492 ( -0.907 -0.524 1.200) 1.593 59.521 ( -0.807 -0.466 -1.453) 1.726 62.225 ( 0.100 0.058 1.984) 1.987 62.268 ( 0.148 0.085 -1.986) 1.993 62.342 ( 0.096 0.055 3.301) 3.303 62.416 ( 0.403 0.233 -3.459) 3.490 62.992 ( 1.191 0.687 0.618) 1.507 63.008 ( 1.387 0.801 -0.774) 1.779 ======================= Grid point 271 (38/48) ======================= q-point: ( 0.45 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 2.71e-05 2.71e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.419 ( 0.825 0.476 12.607) 12.643 1.696 ( 0.874 0.505 -13.190) 13.228 2.025 ( 8.548 4.935 5.588) 11.343 2.110 ( 9.122 5.267 -3.188) 11.005 2.506 ( 0.401 0.231 5.323) 5.343 2.514 ( -6.464 -3.732 7.108) 10.307 2.598 ( 0.237 0.137 -3.426) 3.437 2.653 ( -7.777 -4.490 -4.342) 9.975 2.933 ( 5.048 2.914 4.982) 7.668 3.041 ( -1.636 -0.944 -4.652) 5.021 3.081 ( -1.711 -0.988 8.132) 8.368 3.301 ( -2.164 -1.250 -11.096) 11.374 7.512 ( 2.490 1.438 1.521) 3.253 7.546 ( 2.743 1.584 -1.564) 3.533 8.830 ( -1.995 -1.152 0.545) 2.367 8.843 ( -2.015 -1.164 -0.648) 2.415 9.470 ( 0.861 0.497 1.092) 1.476 9.495 ( 0.896 0.517 -1.271) 1.639 9.857 ( -0.058 -0.033 2.580) 2.581 9.912 ( 0.058 0.034 -2.409) 2.410 9.932 ( 0.208 0.120 1.349) 1.370 9.960 ( 0.163 0.094 -1.280) 1.294 20.500 ( 0.222 0.128 1.820) 1.838 20.539 ( 0.006 0.003 -1.834) 1.834 21.355 ( 1.922 1.110 1.626) 2.751 21.403 ( 1.777 1.026 -2.782) 3.457 22.780 ( 0.068 0.039 5.271) 5.271 22.875 ( -1.161 -0.670 -3.535) 3.781 25.435 ( -0.105 -0.061 0.437) 0.454 25.446 ( 0.101 0.058 -0.649) 0.659 25.464 ( 0.116 0.067 1.548) 1.554 25.496 ( 0.197 0.114 -1.389) 1.408 25.729 ( -0.330 -0.191 1.190) 1.250 25.757 ( -0.157 -0.091 -1.366) 1.378 26.351 ( 0.306 0.176 0.152) 0.384 26.358 ( -0.002 -0.001 -0.421) 0.421 27.787 ( 0.855 0.494 0.946) 1.368 27.807 ( 0.957 0.552 -0.927) 1.442 28.596 ( -0.365 -0.211 0.647) 0.772 28.610 ( -0.285 -0.164 -0.633) 0.714 29.516 ( -0.666 -0.384 0.518) 0.927 29.527 ( -0.879 -0.508 -0.500) 1.132 29.739 ( 0.081 0.047 1.143) 1.147 29.765 ( 0.198 0.114 -1.163) 1.185 32.136 ( 0.019 0.011 0.800) 0.800 32.154 ( 0.074 0.043 -0.803) 0.807 32.199 ( 0.243 0.141 0.326) 0.431 32.206 ( 0.219 0.127 -0.309) 0.400 56.161 ( -1.012 -0.584 1.073) 1.587 56.187 ( -1.202 -0.694 -1.352) 1.937 56.814 ( 0.238 0.137 3.618) 3.628 56.899 ( -0.177 -0.102 -4.141) 4.146 57.015 ( -0.661 -0.382 5.645) 5.696 57.144 ( -0.336 -0.194 -6.443) 6.455 58.092 ( -0.032 -0.019 3.443) 3.443 58.161 ( -0.241 -0.139 -2.917) 2.930 58.199 ( -0.377 -0.218 4.560) 4.581 58.278 ( -0.176 -0.101 -2.876) 2.883 59.477 ( -0.320 -0.185 1.360) 1.409 59.509 ( -0.252 -0.146 -1.522) 1.549 62.227 ( 0.036 0.021 2.023) 2.023 62.271 ( 0.055 0.032 -2.023) 2.024 62.343 ( 0.001 0.000 3.550) 3.550 62.421 ( 0.092 0.053 -3.629) 3.631 63.013 ( 0.449 0.259 0.771) 0.929 63.030 ( 0.481 0.277 -0.843) 1.009 ======================= Grid point 278 (39/48) ======================= q-point: ( 0.09 0.09 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 2.71e-05 2.71e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.109 ( 4.329 7.498 15.154) 17.453 1.131 ( 4.720 8.175 16.036) 18.608 1.457 ( 2.036 3.526 -17.016) 17.496 1.475 ( 2.993 5.184 -16.042) 17.122 1.973 ( 6.664 11.542 25.691) 28.942 2.456 ( 0.293 0.507 6.601) 6.627 2.490 ( 1.771 3.067 -21.235) 21.529 2.570 ( 0.790 1.368 -3.797) 4.113 2.656 ( 4.217 7.304 6.931) 10.916 2.825 ( 4.577 7.928 -7.391) 11.766 4.135 ( -8.771 -15.192 4.534) 18.119 4.181 ( -10.237 -17.731 0.675) 20.485 7.019 ( 3.348 5.799 3.701) 7.651 7.100 ( 2.714 4.701 -3.708) 6.574 9.170 ( -1.708 -2.959 0.021) 3.417 9.175 ( -1.774 -3.073 -0.444) 3.576 9.286 ( 1.136 1.968 0.020) 2.273 9.293 ( 1.146 1.985 -0.679) 2.391 9.876 ( -0.113 -0.195 1.268) 1.288 9.883 ( 0.087 0.151 0.944) 0.960 9.905 ( 0.348 0.603 -0.577) 0.904 9.907 ( 0.434 0.752 -0.522) 1.013 20.453 ( 0.538 0.931 3.960) 4.104 20.538 ( 0.187 0.324 -3.871) 3.889 20.789 ( 5.662 9.807 -0.748) 11.349 20.811 ( 7.129 12.348 -3.812) 14.759 22.962 ( -3.475 -6.019 10.657) 12.723 23.140 ( -2.569 -4.450 -6.578) 8.347 25.421 ( 0.173 0.300 1.615) 1.652 25.427 ( 0.368 0.637 1.931) 2.066 25.456 ( -0.172 -0.297 -1.621) 1.657 25.469 ( 0.164 0.285 -1.841) 1.870 25.762 ( -0.118 -0.204 2.826) 2.836 25.825 ( -0.610 -1.056 -2.944) 3.186 26.324 ( -0.029 -0.050 0.838) 0.840 26.344 ( -0.027 -0.047 -1.004) 1.006 27.616 ( 1.181 2.045 0.019) 2.361 27.616 ( 1.298 2.248 0.017) 2.595 28.686 ( -0.815 -1.411 0.404) 1.679 28.692 ( -0.870 -1.507 -0.168) 1.748 29.657 ( -0.878 -1.520 1.858) 2.556 29.694 ( -0.822 -1.424 -0.569) 1.740 29.708 ( 0.045 0.078 0.292) 0.305 29.739 ( -0.059 -0.102 -1.582) 1.586 32.129 ( 0.124 0.214 0.500) 0.557 32.139 ( 0.107 0.186 -0.171) 0.274 32.143 ( 0.394 0.682 0.249) 0.826 32.155 ( 0.413 0.716 -0.558) 0.997 56.472 ( -4.739 -8.208 9.318) 13.292 56.652 ( -5.499 -9.525 -7.338) 13.221 56.769 ( 0.286 0.495 6.093) 6.120 56.918 ( -0.204 -0.354 -7.411) 7.423 57.193 ( -0.976 -1.691 1.523) 2.476 57.225 ( -1.482 -2.567 -1.174) 3.188 58.110 ( -0.042 -0.073 5.838) 5.839 58.194 ( 0.252 0.436 1.751) 1.822 58.237 ( 0.728 1.260 -2.045) 2.510 58.282 ( 0.079 0.137 -2.321) 2.326 59.567 ( -0.986 -1.708 1.449) 2.447 59.601 ( -1.131 -1.959 -1.640) 2.794 62.218 ( 0.126 0.218 1.879) 1.896 62.257 ( 0.039 0.067 -1.702) 1.704 62.308 ( 0.895 1.550 0.643) 1.901 62.335 ( 1.809 3.132 -2.124) 4.195 62.905 ( 1.011 1.751 0.450) 2.071 62.918 ( 0.616 1.066 -0.747) 1.440 ======================= Grid point 279 (40/48) ======================= q-point: ( 0.18 0.09 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 2.71e-05 2.71e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.280 ( 3.806 9.052 10.926) 14.690 1.343 ( 9.131 8.834 9.605) 15.927 1.543 ( 3.289 3.787 -13.286) 14.201 1.606 ( 4.319 6.898 -13.243) 15.544 2.227 ( 9.397 7.553 17.333) 21.114 2.478 ( 0.720 2.686 6.585) 7.148 2.529 ( 1.995 -1.391 -7.827) 8.196 2.644 ( 2.968 5.354 -9.630) 11.411 2.805 ( 3.940 5.541 8.517) 10.897 2.968 ( 3.806 4.202 -5.293) 7.756 3.768 ( -14.295 -14.353 2.029) 20.359 3.806 ( -11.141 -15.221 -1.478) 18.920 7.167 ( 5.635 6.598 2.471) 9.022 7.221 ( 4.705 5.457 -2.498) 7.626 9.088 ( -3.990 -2.627 0.246) 4.784 9.096 ( -3.502 -3.011 -0.566) 4.653 9.333 ( 2.168 1.443 0.339) 2.627 9.346 ( 2.720 1.181 -0.852) 3.085 9.870 ( -0.352 0.033 1.728) 1.764 9.891 ( 0.643 -0.021 0.626) 0.897 9.914 ( -0.020 0.845 -0.557) 1.013 9.927 ( 0.837 0.451 -0.933) 1.332 20.476 ( 0.476 1.636 3.306) 3.719 20.547 ( -0.012 1.040 -3.246) 3.408 21.003 ( 7.284 7.722 0.924) 10.656 21.057 ( 7.849 7.775 -4.591) 11.964 22.854 ( -2.823 -3.277 10.812) 11.645 23.042 ( -3.268 -3.796 -7.021) 8.625 25.428 ( 0.305 0.137 0.951) 1.008 25.442 ( 0.440 0.614 1.291) 1.496 25.450 ( -0.183 -0.214 -0.691) 0.747 25.476 ( 0.252 0.411 -1.430) 1.509 25.757 ( -0.235 -0.244 1.848) 1.878 25.799 ( -0.946 -1.134 -2.030) 2.511 26.327 ( 0.214 0.250 0.753) 0.822 26.346 ( 0.172 0.206 -1.068) 1.102 27.668 ( 1.949 2.327 0.255) 3.046 27.673 ( 2.203 2.476 -0.239) 3.323 28.656 ( -1.082 -1.168 0.178) 1.602 28.658 ( -1.064 -1.332 -0.056) 1.706 29.618 ( -1.712 -1.374 1.481) 2.648 29.649 ( -1.902 -1.853 -1.283) 2.949 29.717 ( 0.405 0.398 0.800) 0.981 29.738 ( 0.353 -0.453 -1.018) 1.168 32.134 ( 0.074 0.273 0.433) 0.518 32.142 ( 0.197 0.088 -0.356) 0.416 32.161 ( 0.665 0.744 0.451) 1.095 32.172 ( 0.621 0.715 -0.500) 1.071 56.324 ( -4.059 -4.632 6.487) 8.945 56.455 ( -6.160 -7.079 -5.550) 10.902 56.782 ( 0.470 0.542 5.744) 5.788 56.912 ( -0.004 -0.574 -6.056) 6.083 57.141 ( -2.980 -0.901 1.690) 3.542 57.184 ( -0.270 -2.479 -2.298) 3.391 58.107 ( -0.394 0.272 5.056) 5.079 58.187 ( -0.054 -1.271 -1.399) 1.891 58.253 ( -1.049 0.784 0.499) 1.401 58.280 ( 0.632 -0.832 -1.151) 1.554 59.532 ( -1.118 -1.284 1.105) 2.030 59.560 ( -1.248 -1.538 -1.469) 2.466 62.223 ( 0.072 0.310 1.799) 1.827 62.260 ( 0.228 -0.035 -1.618) 1.635 62.333 ( 0.492 0.872 2.031) 2.265 62.386 ( 1.247 1.390 -2.889) 3.440 62.946 ( 1.154 1.413 -0.065) 1.825 62.948 ( 1.536 1.652 -0.256) 2.270 ======================= Grid point 280 (41/48) ======================= q-point: ( 0.27 0.09 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 2.71e-05 2.71e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.416 ( 0.516 9.430 9.706) 13.542 1.611 ( 8.572 5.892 -3.368) 10.933 1.661 ( 5.873 7.564 -3.388) 10.158 1.773 ( 5.934 8.241 -8.796) 13.435 2.408 ( 6.058 -1.138 7.525) 9.727 2.526 ( 1.939 -1.470 -1.127) 2.681 2.593 ( 4.194 6.510 5.756) 9.649 2.746 ( 1.900 3.910 -4.129) 5.995 2.880 ( -0.472 1.892 8.719) 8.934 3.046 ( 2.008 1.302 -2.436) 3.415 3.367 ( -14.268 -11.729 1.302) 18.516 3.488 ( -8.077 -11.114 -7.682) 15.740 7.342 ( 5.945 6.130 1.320) 8.641 7.371 ( 5.461 5.294 -1.356) 7.726 8.981 ( -5.034 -1.879 0.440) 5.392 8.992 ( -4.836 -2.097 -0.645) 5.311 9.389 ( 2.845 0.245 0.708) 2.942 9.408 ( 3.235 0.056 -1.056) 3.404 9.865 ( -0.326 0.131 2.170) 2.198 9.903 ( 0.584 0.057 -0.457) 0.744 9.922 ( 0.064 0.658 0.022) 0.661 9.944 ( 0.685 0.252 -1.181) 1.388 20.501 ( 0.005 2.262 2.619) 3.460 20.558 ( -0.553 1.914 -2.591) 3.268 21.190 ( 6.281 4.359 1.416) 7.776 21.243 ( 6.252 3.607 -3.624) 8.076 22.796 ( -1.200 -1.178 8.663) 8.824 22.953 ( -2.766 -2.753 -5.996) 7.154 25.434 ( 0.368 -0.116 0.318) 0.500 25.440 ( -0.184 -0.399 -0.273) 0.517 25.460 ( 0.303 0.837 1.190) 1.486 25.486 ( 0.295 0.469 -1.152) 1.278 25.748 ( -0.444 -0.282 0.975) 1.108 25.772 ( -0.754 -0.935 -1.187) 1.689 26.336 ( 0.412 0.415 0.600) 0.838 26.353 ( 0.226 0.254 -0.923) 0.983 27.728 ( 2.035 2.119 0.541) 2.987 27.740 ( 2.341 2.180 -0.531) 3.243 28.624 ( -1.058 -0.952 0.317) 1.458 28.630 ( -0.769 -0.899 -0.278) 1.215 29.572 ( -2.003 -0.899 1.031) 2.425 29.594 ( -2.256 -1.344 -0.955) 2.794 29.727 ( 0.433 -0.198 0.722) 0.864 29.743 ( 0.791 -0.485 -0.816) 1.236 32.137 ( -0.030 0.269 0.519) 0.585 32.148 ( 0.244 0.106 -0.475) 0.544 32.180 ( 0.667 0.541 0.427) 0.959 32.190 ( 0.586 0.587 -0.448) 0.942 56.229 ( -2.600 -2.468 3.179) 4.791 56.297 ( -4.585 -4.421 -3.037) 7.056 56.796 ( 0.593 0.299 4.985) 5.029 56.906 ( -0.039 -0.389 -4.937) 4.952 57.080 ( -2.801 -0.578 2.957) 4.114 57.157 ( -0.181 -1.974 -4.154) 4.603 58.102 ( -0.498 0.430 4.219) 4.270 58.173 ( -0.146 -1.069 -1.772) 2.074 58.227 ( -1.290 -0.810 2.391) 2.835 58.282 ( 0.182 -0.577 -2.273) 2.352 59.502 ( -0.927 -0.876 1.038) 1.644 59.528 ( -0.821 -1.070 -1.330) 1.895 62.227 ( -0.009 0.363 1.771) 1.808 62.264 ( 0.281 -0.091 -1.624) 1.651 62.344 ( 0.029 0.456 2.859) 2.895 62.411 ( 0.537 0.546 -3.260) 3.348 62.981 ( 1.144 1.142 0.439) 1.675 62.992 ( 1.437 1.294 -0.645) 2.038 ======================= Grid point 281 (42/48) ======================= q-point: ( 0.36 0.09 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 2.71e-05 2.71e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.493 ( -2.567 9.192 9.720) 13.622 1.715 ( 0.630 4.463 -10.791) 11.694 1.924 ( 9.666 8.057 3.510) 13.064 2.004 ( 9.591 8.625 -4.489) 13.657 2.459 ( 2.564 -2.617 4.316) 5.662 2.520 ( 0.523 -5.233 0.609) 5.294 2.659 ( -5.155 1.553 4.434) 6.975 2.769 ( -4.256 0.765 -2.654) 5.074 2.875 ( 2.275 1.309 7.798) 8.228 3.057 ( -2.722 -2.738 -8.374) 9.221 3.087 ( -2.370 -4.352 9.214) 10.462 3.312 ( -2.421 -5.015 -10.761) 12.117 7.485 ( 3.558 4.074 1.170) 5.535 7.511 ( 4.093 3.858 -1.206) 5.752 8.882 ( -4.241 -0.290 0.500) 4.280 8.894 ( -4.182 -0.395 -0.625) 4.247 9.434 ( 2.491 -1.091 0.944) 2.879 9.456 ( 2.715 -1.252 -1.155) 3.205 9.862 ( -0.263 0.224 2.475) 2.499 9.912 ( 0.198 0.230 -1.841) 1.866 9.929 ( 0.174 0.274 0.907) 0.963 9.956 ( 0.409 0.017 -1.240) 1.306 20.520 ( -0.700 2.568 2.097) 3.389 20.566 ( -1.152 2.561 -2.085) 3.497 21.311 ( 3.892 1.137 1.385) 4.285 21.355 ( 3.963 0.385 -2.715) 4.819 22.780 ( -0.084 -0.038 5.962) 5.962 22.889 ( -1.679 -1.744 -4.094) 4.757 25.434 ( -0.071 -0.319 0.212) 0.390 25.438 ( 0.360 -0.349 -0.086) 0.509 25.471 ( -0.051 0.787 1.004) 1.277 25.495 ( 0.221 0.377 -1.157) 1.237 25.735 ( -0.571 -0.289 0.908) 1.111 25.757 ( -0.149 -0.507 -1.083) 1.205 26.348 ( 0.365 0.370 0.317) 0.609 26.358 ( 0.065 0.155 -0.593) 0.616 27.778 ( 1.243 1.412 0.783) 2.037 27.795 ( 1.502 1.345 -0.769) 2.158 28.601 ( -0.596 -0.526 0.523) 0.951 28.612 ( -0.385 -0.565 -0.509) 0.852 29.534 ( -1.493 -0.161 0.632) 1.629 29.547 ( -1.716 -0.445 -0.596) 1.870 29.730 ( 0.498 -0.698 1.035) 1.344 29.753 ( 0.771 -0.558 -1.077) 1.437 32.138 ( -0.089 0.249 0.659) 0.710 32.152 ( 0.150 0.083 -0.628) 0.651 32.195 ( 0.432 0.246 0.397) 0.636 32.203 ( 0.330 0.365 -0.412) 0.642 56.174 ( -1.466 -1.278 1.190) 2.280 56.202 ( -2.106 -2.130 -1.401) 3.307 56.808 ( 0.497 -0.003 4.269) 4.298 56.903 ( -0.170 0.097 -4.345) 4.349 57.034 ( -1.764 -0.190 4.219) 4.577 57.138 ( 0.087 -1.469 -5.427) 5.622 58.098 ( -0.400 0.421 3.545) 3.592 58.162 ( -0.095 -0.580 -2.072) 2.154 58.200 ( -0.561 -1.027 3.830) 4.005 58.276 ( -0.015 -0.562 -3.051) 3.103 59.482 ( -0.518 -0.470 1.163) 1.357 59.509 ( -0.276 -0.700 -1.341) 1.538 62.230 ( -0.104 0.383 1.762) 1.806 62.268 ( 0.227 -0.145 -1.660) 1.681 62.346 ( -0.165 0.328 3.272) 3.293 62.421 ( 0.141 0.241 -3.487) 3.498 63.007 ( 0.680 0.717 0.673) 1.196 63.023 ( 0.806 0.644 -0.769) 1.287 ======================= Grid point 282 (43/48) ======================= q-point: ( 0.45 0.09 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 2.71e-05 2.71e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( -4.857 8.413 9.879) 13.855 1.743 ( -2.217 3.840 -11.048) 11.905 2.097 ( -0.768 1.329 6.597) 6.773 2.184 ( -0.802 1.388 -2.855) 3.275 2.445 ( 1.180 -2.044 3.563) 4.274 2.457 ( 2.280 -3.949 3.751) 5.904 2.628 ( -1.279 2.216 -1.983) 3.237 2.637 ( -1.613 2.794 -2.568) 4.123 2.958 ( 0.775 -1.342 1.950) 2.491 3.009 ( 0.983 -1.703 -1.836) 2.691 3.053 ( 0.799 -1.385 8.379) 8.531 3.270 ( 0.912 -1.580 -10.803) 10.956 7.541 ( -0.727 1.259 1.419) 2.032 7.572 ( -0.515 0.891 -1.455) 1.783 8.839 ( -1.141 1.977 0.516) 2.340 8.852 ( -1.111 1.925 -0.610) 2.305 9.451 ( 1.271 -2.201 1.023) 2.739 9.475 ( 1.380 -2.389 -1.180) 3.001 9.860 ( -0.172 0.299 2.584) 2.607 9.915 ( -0.137 0.237 -2.391) 2.406 9.933 ( 0.016 -0.028 1.241) 1.241 9.960 ( 0.106 -0.184 -1.230) 1.248 20.528 ( -1.404 2.432 1.902) 3.392 20.569 ( -1.563 2.707 -1.893) 3.655 21.352 ( 0.762 -1.319 1.344) 2.032 21.393 ( 1.098 -1.902 -2.408) 3.259 22.782 ( -0.079 0.137 4.524) 4.527 22.862 ( 0.303 -0.525 -2.918) 2.980 25.432 ( 0.116 -0.200 0.394) 0.457 25.440 ( 0.278 -0.481 -0.218) 0.597 25.474 ( -0.380 0.659 0.959) 1.224 25.499 ( -0.095 0.164 -1.230) 1.245 25.728 ( -0.024 0.041 1.100) 1.101 25.753 ( 0.163 -0.282 -1.238) 1.280 26.354 ( -0.057 0.099 0.053) 0.126 26.358 ( -0.055 0.095 -0.306) 0.325 27.797 ( -0.254 0.441 0.879) 1.016 27.816 ( -0.143 0.247 -0.863) 0.909 28.593 ( 0.054 -0.093 0.601) 0.610 28.606 ( 0.134 -0.232 -0.590) 0.647 29.519 ( -0.366 0.634 0.446) 0.857 29.528 ( -0.343 0.594 -0.420) 0.805 29.731 ( 0.494 -0.856 1.204) 1.558 29.757 ( 0.456 -0.789 -1.228) 1.529 32.139 ( -0.131 0.227 0.720) 0.766 32.154 ( -0.004 0.008 -0.693) 0.693 32.200 ( 0.027 -0.048 0.385) 0.389 32.208 ( -0.064 0.111 -0.398) 0.418 56.152 ( 0.122 -0.212 0.891) 0.924 56.175 ( 0.282 -0.488 -1.196) 1.322 56.812 ( 0.168 -0.292 3.969) 3.983 56.902 ( -0.238 0.413 -4.271) 4.298 57.016 ( -0.275 0.476 4.853) 4.884 57.131 ( 0.606 -1.050 -5.872) 5.996 58.097 ( -0.250 0.433 3.284) 3.322 58.158 ( 0.125 -0.216 -2.373) 2.386 58.189 ( 0.410 -0.709 4.525) 4.599 58.273 ( 0.217 -0.376 -3.288) 3.317 59.474 ( 0.051 -0.088 1.242) 1.246 59.503 ( 0.231 -0.400 -1.373) 1.449 62.231 ( -0.206 0.356 1.756) 1.803 62.269 ( 0.120 -0.208 -1.677) 1.694 62.346 ( -0.183 0.318 3.401) 3.420 62.423 ( -0.069 0.119 -3.565) 3.568 63.018 ( -0.117 0.202 0.716) 0.753 63.034 ( -0.032 0.055 -0.773) 0.776 ======================= Grid point 291 (44/48) ======================= q-point: ( 0.18 0.18 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 2.71e-05 2.71e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.500 ( 5.989 10.373 2.307) 12.198 1.527 ( 5.430 9.406 5.532) 12.188 1.655 ( 4.173 7.228 -5.146) 9.806 1.772 ( 5.078 8.795 -10.171) 14.373 2.334 ( 1.692 2.931 9.442) 10.030 2.495 ( -0.883 -1.529 -5.301) 5.588 2.589 ( 4.122 7.140 8.992) 12.200 2.750 ( 2.552 4.420 -4.245) 6.638 2.898 ( 1.594 2.760 7.900) 8.519 3.032 ( 1.044 1.809 -1.418) 2.524 3.463 ( -9.348 -16.192 -3.138) 18.958 3.479 ( -7.883 -13.654 -3.430) 16.135 7.320 ( 4.509 7.810 1.319) 9.114 7.349 ( 3.822 6.621 -1.352) 7.764 9.027 ( -1.955 -3.385 0.004) 3.909 9.029 ( -1.939 -3.359 -0.191) 3.883 9.360 ( 0.633 1.096 0.241) 1.288 9.369 ( 0.666 1.153 -0.644) 1.480 9.870 ( -0.030 -0.051 2.018) 2.019 9.896 ( 0.267 0.463 0.387) 0.660 9.928 ( 0.264 0.457 -0.879) 1.026 9.937 ( 0.309 0.536 -0.928) 1.115 20.517 ( 1.257 2.177 2.814) 3.773 20.577 ( 0.996 1.725 -2.713) 3.366 21.152 ( 3.690 6.390 1.062) 7.455 21.199 ( 3.315 5.742 -3.515) 7.504 22.801 ( -1.007 -1.744 9.020) 9.242 22.964 ( -2.073 -3.591 -6.211) 7.468 25.430 ( 0.039 0.067 0.463) 0.469 25.439 ( -0.233 -0.404 -0.409) 0.621 25.462 ( 0.497 0.861 1.122) 1.499 25.486 ( 0.286 0.495 -1.090) 1.231 25.751 ( -0.181 -0.313 0.942) 1.009 25.774 ( -0.718 -1.243 -1.140) 1.833 26.335 ( 0.289 0.501 0.640) 0.862 26.352 ( 0.185 0.321 -0.963) 1.032 27.721 ( 1.546 2.678 0.396) 3.118 27.730 ( 1.634 2.830 -0.389) 3.290 28.629 ( -0.753 -1.305 0.156) 1.515 28.632 ( -0.641 -1.110 -0.110) 1.286 29.588 ( -0.864 -1.496 1.033) 2.012 29.609 ( -1.152 -1.996 -0.793) 2.438 29.725 ( 0.158 0.274 -0.101) 0.332 29.726 ( -0.314 -0.544 -0.159) 0.648 32.140 ( 0.157 0.271 0.284) 0.423 32.145 ( 0.099 0.172 -0.178) 0.266 32.177 ( 0.421 0.730 0.442) 0.952 32.188 ( 0.441 0.763 -0.524) 1.025 56.241 ( -1.950 -3.378 3.594) 5.304 56.317 ( -3.443 -5.964 -3.365) 7.665 56.792 ( 0.252 0.436 5.340) 5.363 56.903 ( -0.096 -0.166 -4.546) 4.550 57.122 ( -0.889 -1.541 -0.465) 1.839 57.129 ( -1.180 -2.044 -1.444) 2.767 58.112 ( 0.114 0.198 4.339) 4.345 58.164 ( -0.522 -0.904 -0.321) 1.092 58.239 ( -1.000 -1.732 1.036) 2.252 58.274 ( -0.012 -0.021 -2.433) 2.433 59.506 ( -0.666 -1.154 0.921) 1.620 59.529 ( -0.787 -1.364 -1.219) 1.992 62.230 ( 0.192 0.333 1.555) 1.602 62.260 ( 0.031 0.053 -1.274) 1.276 62.347 ( 0.255 0.442 2.530) 2.581 62.409 ( 0.462 0.800 -3.119) 3.253 62.976 ( 0.845 1.463 0.325) 1.720 62.986 ( 1.008 1.746 -0.550) 2.090 ======================= Grid point 292 (45/48) ======================= q-point: ( 0.27 0.18 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 2.71e-05 2.71e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.649 ( -0.780 11.972 2.980) 12.362 1.730 ( 4.962 6.537 -4.767) 9.491 1.856 ( 8.015 10.098 3.038) 13.245 1.966 ( 5.875 9.909 -6.927) 13.442 2.376 ( 2.798 -1.678 4.744) 5.758 2.458 ( -0.152 -4.220 -1.777) 4.582 2.732 ( 1.989 5.490 6.692) 8.882 2.793 ( -0.804 -0.185 5.063) 5.130 2.901 ( -1.808 0.378 3.027) 3.546 3.049 ( 0.696 -1.197 3.226) 3.510 3.126 ( -10.194 -11.743 -4.832) 16.284 3.284 ( -1.862 -6.890 -9.555) 11.926 7.472 ( 3.710 6.027 0.542) 7.098 7.484 ( 4.019 5.265 -0.569) 6.648 8.953 ( -3.415 -0.838 0.273) 3.527 8.960 ( -3.050 -0.989 -0.393) 3.230 9.379 ( 1.496 -1.036 0.509) 1.890 9.393 ( 1.950 -1.330 -0.763) 2.481 9.869 ( -0.193 0.206 2.341) 2.358 9.908 ( 0.477 0.420 -0.379) 0.740 9.934 ( -0.133 0.419 -0.582) 0.729 9.947 ( 0.477 0.019 -1.032) 1.137 20.560 ( 0.266 3.160 2.477) 4.024 20.613 ( -0.016 3.176 -2.397) 3.979 21.259 ( 3.149 2.292 0.795) 3.975 21.292 ( 3.112 1.183 -2.301) 4.048 22.781 ( -0.167 -0.211 6.372) 6.378 22.897 ( -1.710 -2.496 -4.421) 5.357 25.431 ( 0.128 -0.176 0.105) 0.241 25.432 ( -0.135 -0.373 -0.013) 0.397 25.478 ( 0.256 0.838 0.756) 1.157 25.495 ( 0.233 0.429 -0.870) 0.998 25.743 ( -0.526 -0.264 0.381) 0.701 25.752 ( -0.236 -0.884 -0.534) 1.060 26.346 ( 0.341 0.497 0.421) 0.735 26.358 ( 0.132 0.249 -0.697) 0.751 27.773 ( 1.305 2.052 0.526) 2.488 27.784 ( 1.491 1.961 -0.520) 2.518 28.605 ( -0.625 -0.779 0.313) 1.046 28.612 ( -0.434 -0.818 -0.299) 0.973 29.559 ( -1.268 -0.391 0.601) 1.456 29.570 ( -1.323 -0.894 -0.463) 1.662 29.715 ( 0.019 -0.912 0.718) 1.160 29.732 ( 0.627 -0.528 -0.866) 1.192 32.143 ( -0.081 0.344 0.330) 0.483 32.150 ( 0.236 0.098 -0.245) 0.354 32.190 ( 0.382 0.390 0.498) 0.740 32.202 ( 0.356 0.535 -0.566) 0.856 56.184 ( -1.360 -1.814 1.314) 2.620 56.215 ( -2.360 -3.378 -1.464) 4.373 56.800 ( 0.334 0.118 5.026) 5.038 56.905 ( 0.144 0.311 -4.164) 4.178 57.071 ( -2.524 -0.345 0.746) 2.655 57.111 ( 0.637 -2.287 -2.854) 3.712 58.113 ( -0.469 0.575 3.647) 3.722 58.151 ( 0.166 -0.950 0.066) 0.967 58.201 ( -1.038 -1.540 2.123) 2.820 58.270 ( -0.019 -0.525 -3.561) 3.599 59.485 ( -0.529 -0.665 0.845) 1.199 59.506 ( -0.435 -0.999 -1.025) 1.496 62.236 ( 0.015 0.471 1.299) 1.382 62.262 ( 0.177 -0.110 -1.095) 1.115 62.352 ( -0.040 0.323 2.921) 2.939 62.421 ( 0.214 0.378 -3.281) 3.309 63.004 ( 0.712 1.064 0.526) 1.384 63.017 ( 0.790 0.988 -0.641) 1.418 ======================= Grid point 293 (46/48) ======================= q-point: ( 0.36 0.18 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 2.71e-05 2.71e-05 Number of triplets: 303 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.725 ( -4.795 12.112 3.985) 13.623 1.833 ( -0.906 6.587 -5.765) 8.800 2.090 ( 5.860 7.800 4.726) 10.841 2.180 ( 5.648 7.821 -4.292) 10.559 2.388 ( -0.912 -7.126 3.407) 7.951 2.396 ( 1.790 -3.213 1.193) 3.867 2.668 ( -3.263 -0.428 1.942) 3.821 2.746 ( -8.160 -3.409 -3.100) 9.371 2.900 ( 3.419 0.728 4.245) 5.499 2.968 ( 0.742 -3.752 -1.738) 4.201 3.031 ( -0.317 -2.331 7.013) 7.397 3.237 ( 0.574 -2.172 -10.209) 10.453 7.563 ( 0.857 3.208 0.864) 3.431 7.582 ( 1.500 2.754 -0.883) 3.258 8.899 ( -2.749 1.779 0.447) 3.305 8.910 ( -2.636 1.772 -0.545) 3.223 9.391 ( 1.947 -2.746 0.727) 3.443 9.408 ( 2.261 -3.106 -0.879) 3.941 9.868 ( -0.229 0.349 2.542) 2.576 9.919 ( 0.156 0.467 -1.754) 1.822 9.933 ( -0.154 0.103 0.470) 0.505 9.953 ( 0.316 -0.266 -1.061) 1.138 20.587 ( -1.201 3.484 2.321) 4.356 20.637 ( -1.525 3.912 -2.275) 4.775 21.312 ( 1.889 -0.820 0.633) 2.155 21.337 ( 2.324 -1.855 -1.679) 3.415 22.784 ( 0.131 0.473 3.969) 3.999 22.854 ( -0.582 -1.546 -2.450) 2.955 25.427 ( 0.032 -0.273 0.206) 0.343 25.431 ( 0.185 -0.312 -0.074) 0.370 25.487 ( -0.160 0.710 0.549) 0.912 25.502 ( 0.069 0.238 -0.816) 0.853 25.731 ( -0.351 -0.103 0.654) 0.750 25.746 ( 0.156 -0.503 -0.741) 0.909 26.355 ( 0.165 0.324 0.132) 0.387 26.361 ( -0.057 0.125 -0.367) 0.392 27.805 ( 0.301 1.141 0.605) 1.326 27.818 ( 0.522 0.846 -0.597) 1.159 28.592 ( -0.211 -0.302 0.404) 0.547 28.601 ( -0.040 -0.501 -0.397) 0.640 29.539 ( -0.950 0.577 0.388) 1.177 29.547 ( -0.893 0.330 -0.336) 1.010 29.708 ( 0.552 -1.254 1.240) 1.848 29.736 ( 0.685 -0.965 -1.292) 1.752 32.145 ( -0.161 0.335 0.444) 0.579 32.154 ( 0.098 0.043 -0.388) 0.402 32.198 ( 0.184 0.064 0.551) 0.584 32.210 ( 0.086 0.276 -0.595) 0.661 56.152 ( -0.637 -0.828 0.509) 1.162 56.166 ( -0.380 -1.355 -0.799) 1.619 56.805 ( 0.260 -0.165 4.820) 4.830 56.912 ( -0.099 0.745 -4.813) 4.872 57.034 ( -1.298 0.183 2.566) 2.881 57.103 ( 0.800 -1.832 -3.860) 4.347 58.110 ( -0.526 0.640 3.085) 3.195 58.150 ( 0.430 -0.532 -0.648) 0.943 58.175 ( -0.163 -1.316 3.669) 3.901 58.265 ( 0.107 -0.479 -4.025) 4.055 59.474 ( -0.198 -0.226 0.850) 0.901 59.494 ( 0.079 -0.723 -0.952) 1.198 62.240 ( -0.188 0.513 1.119) 1.245 62.264 ( 0.188 -0.233 -1.031) 1.074 62.354 ( -0.173 0.327 3.167) 3.189 62.425 ( -0.002 0.220 -3.371) 3.378 63.021 ( 0.177 0.580 0.527) 0.804 63.033 ( 0.279 0.306 -0.580) 0.713 ======================= Grid point 303 (47/48) ======================= q-point: ( 0.27 0.27 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 2.71e-05 2.71e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.853 ( 4.136 7.163 0.178) 8.273 1.886 ( 4.198 7.270 -2.566) 8.778 2.071 ( 5.998 10.388 3.618) 12.529 2.168 ( 5.306 9.191 -5.321) 11.872 2.344 ( -0.716 -1.241 1.875) 2.359 2.357 ( -3.121 -5.406 2.106) 6.588 2.705 ( -3.246 -5.623 4.328) 7.803 2.800 ( -2.506 -4.340 0.349) 5.024 2.901 ( -2.571 -4.453 0.064) 5.142 2.915 ( 0.215 0.373 -0.002) 0.430 3.018 ( -0.845 -1.463 6.017) 6.250 3.217 ( -0.502 -0.869 -9.922) 9.973 7.575 ( 1.984 3.437 0.146) 3.971 7.579 ( 2.131 3.691 -0.158) 4.265 8.942 ( -0.184 -0.319 0.358) 0.513 8.950 ( -0.049 -0.085 -0.446) 0.457 9.354 ( -0.687 -1.191 0.319) 1.411 9.362 ( -0.774 -1.341 -0.485) 1.623 9.873 ( 0.073 0.127 2.533) 2.538 9.919 ( 0.349 0.605 -0.863) 1.110 9.939 ( 0.020 0.034 -0.848) 0.849 9.946 ( -0.057 -0.099 -0.623) 0.634 20.620 ( 1.353 2.344 2.624) 3.770 20.677 ( 1.500 2.599 -2.567) 3.949 21.288 ( 0.349 0.605 0.027) 0.699 21.300 ( -0.104 -0.180 -1.068) 1.088 22.786 ( 0.353 0.611 3.768) 3.834 22.851 ( -1.097 -1.900 -2.279) 3.164 25.426 ( -0.121 -0.209 0.115) 0.267 25.428 ( -0.066 -0.115 -0.058) 0.144 25.492 ( 0.312 0.540 0.351) 0.716 25.502 ( 0.119 0.206 -0.559) 0.608 25.736 ( -0.257 -0.446 0.077) 0.521 25.739 ( -0.144 -0.249 -0.140) 0.320 26.356 ( 0.223 0.385 0.186) 0.483 26.362 ( 0.062 0.107 -0.413) 0.431 27.809 ( 0.752 1.303 0.380) 1.552 27.817 ( 0.641 1.110 -0.377) 1.336 28.593 ( -0.234 -0.406 0.235) 0.524 28.598 ( -0.294 -0.509 -0.230) 0.631 29.554 ( -0.053 -0.093 0.171) 0.202 29.557 ( -0.211 -0.366 -0.079) 0.430 29.695 ( -0.482 -0.835 1.224) 1.558 29.723 ( -0.201 -0.348 -1.316) 1.376 32.149 ( 0.102 0.176 0.142) 0.248 32.152 ( 0.074 0.127 -0.091) 0.173 32.196 ( 0.108 0.187 0.654) 0.689 32.211 ( 0.182 0.316 -0.694) 0.784 56.155 ( -0.578 -1.002 0.123) 1.164 56.161 ( -1.000 -1.732 -0.400) 2.039 56.802 ( 0.039 0.068 5.214) 5.214 56.917 ( 0.436 0.755 -4.988) 5.063 57.060 ( -0.649 -1.124 -0.429) 1.367 57.072 ( -0.513 -0.889 -1.063) 1.478 58.124 ( 0.215 0.372 3.268) 3.296 58.136 ( -0.207 -0.358 0.637) 0.760 58.170 ( -0.800 -1.386 2.559) 3.018 58.261 ( -0.172 -0.297 -4.415) 4.428 59.475 ( -0.166 -0.287 0.544) 0.637 59.488 ( -0.379 -0.657 -0.634) 0.989 62.245 ( 0.213 0.369 0.704) 0.823 62.260 ( -0.060 -0.104 -0.661) 0.672 62.357 ( 0.082 0.142 3.086) 3.090 62.427 ( 0.119 0.207 -3.261) 3.270 63.023 ( 0.403 0.698 0.389) 0.895 63.032 ( 0.257 0.446 -0.443) 0.679 ======================= Grid point 304 (48/48) ======================= q-point: ( 0.36 0.27 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 1.15e-04 6.24e-05 6.24e-05 2.71e-05 2.71e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.942 ( -4.120 7.137 0.401) 8.250 1.962 ( -2.794 4.839 -1.279) 5.732 2.240 ( -3.155 5.464 3.025) 6.997 2.245 ( 2.728 -4.725 5.100) 7.469 2.296 ( -1.223 2.118 -2.745) 3.677 2.336 ( 1.260 -2.183 -3.242) 4.107 2.642 ( 1.486 -2.574 -1.042) 3.149 2.651 ( 1.734 -3.004 -1.834) 3.924 2.905 ( -0.077 0.133 2.182) 2.187 2.921 ( 0.630 -1.092 0.722) 1.453 3.000 ( 0.346 -0.599 9.211) 9.237 3.211 ( 0.310 -0.538 -9.706) 9.726 7.612 ( -0.804 1.392 0.342) 1.643 7.619 ( -0.446 0.773 -0.347) 0.958 8.939 ( -0.820 1.421 0.502) 1.716 8.951 ( -0.862 1.494 -0.594) 1.824 9.339 ( 0.914 -1.583 0.290) 1.851 9.347 ( 1.244 -2.154 -0.411) 2.521 9.874 ( -0.099 0.171 2.624) 2.631 9.929 ( -0.185 0.320 -2.273) 2.303 9.936 ( -0.136 0.235 0.410) 0.492 9.945 ( 0.267 -0.462 -0.613) 0.813 20.646 ( -1.007 1.744 2.758) 3.415 20.706 ( -1.224 2.120 -2.747) 3.680 21.291 ( 0.423 -0.733 -0.165) 0.863 21.297 ( 0.830 -1.438 -0.693) 1.799 22.798 ( -0.435 0.753 1.946) 2.132 22.826 ( 0.633 -1.097 -0.610) 1.406 25.423 ( 0.059 -0.102 0.144) 0.186 25.426 ( 0.069 -0.119 -0.117) 0.180 25.498 ( -0.226 0.391 0.140) 0.473 25.504 ( 0.022 -0.039 -0.376) 0.379 25.731 ( -0.075 0.129 0.254) 0.295 25.737 ( 0.204 -0.354 -0.274) 0.492 26.360 ( -0.084 0.146 -0.010) 0.169 26.363 ( -0.018 0.031 -0.197) 0.200 27.823 ( -0.321 0.557 0.252) 0.690 27.828 ( -0.090 0.155 -0.249) 0.306 28.589 ( 0.007 -0.012 0.166) 0.167 28.592 ( 0.163 -0.281 -0.164) 0.364 29.552 ( -0.310 0.536 0.138) 0.634 29.555 ( -0.162 0.281 -0.115) 0.344 29.685 ( 0.428 -0.742 1.521) 1.746 29.719 ( 0.312 -0.540 -1.541) 1.662 32.151 ( -0.128 0.221 0.148) 0.295 32.154 ( 0.026 -0.046 -0.132) 0.143 32.198 ( 0.006 -0.011 0.742) 0.742 32.214 ( -0.059 0.103 -0.748) 0.757 56.142 ( 0.091 -0.158 0.059) 0.192 56.146 ( 0.334 -0.578 -0.365) 0.761 56.803 ( 0.043 -0.074 5.297) 5.297 56.927 ( -0.308 0.533 -6.161) 6.192 57.042 ( -0.377 0.653 0.995) 1.249 57.067 ( 0.852 -1.476 -1.391) 2.200 58.125 ( -0.472 0.817 2.339) 2.522 58.140 ( 0.276 -0.478 -0.109) 0.562 58.150 ( 0.504 -0.873 4.384) 4.498 58.258 ( 0.099 -0.171 -4.654) 4.658 59.473 ( -0.064 0.110 0.332) 0.356 59.481 ( 0.275 -0.476 -0.391) 0.674 62.249 ( -0.229 0.396 0.359) 0.582 62.258 ( 0.157 -0.273 -0.427) 0.530 62.359 ( -0.077 0.133 3.187) 3.190 62.429 ( -0.055 0.096 -3.250) 3.252 63.031 ( -0.190 0.329 0.217) 0.438 63.036 ( 0.017 -0.030 -0.250) 0.252 =================== 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 3/39930 10.0 766.881 766.881 700.818 -0.000 -0.000 0.000 3/39930 20.0 139.479 139.479 155.629 -0.000 -0.000 -0.000 3/39930 30.0 68.201 68.201 83.994 -0.000 -0.000 -0.000 3/39930 40.0 46.455 46.455 60.946 -0.000 -0.000 -0.000 3/39930 50.0 35.415 35.415 48.214 -0.000 -0.000 -0.000 3/39930 60.0 28.290 28.290 39.381 -0.000 -0.000 -0.000 3/39930 70.0 23.241 23.241 32.805 -0.000 -0.000 -0.000 3/39930 80.0 19.535 19.535 27.817 -0.000 -0.000 -0.000 3/39930 90.0 16.753 16.753 23.986 -0.000 -0.000 -0.000 3/39930 100.0 14.619 14.619 20.998 -0.000 -0.000 -0.000 3/39930 110.0 12.948 12.948 18.630 -0.000 -0.000 -0.000 3/39930 120.0 11.611 11.611 16.721 -0.000 -0.000 -0.000 3/39930 130.0 10.522 10.522 15.157 -0.000 -0.000 -0.000 3/39930 140.0 9.620 9.620 13.856 -0.000 -0.000 -0.000 3/39930 150.0 8.862 8.862 12.759 -0.000 -0.000 -0.000 3/39930 160.0 8.216 8.216 11.822 -0.000 -0.000 -0.000 3/39930 170.0 7.659 7.659 11.014 -0.000 -0.000 -0.000 3/39930 180.0 7.175 7.175 10.309 -0.000 -0.000 -0.000 3/39930 190.0 6.749 6.749 9.690 -0.000 -0.000 -0.000 3/39930 200.0 6.371 6.371 9.140 -0.000 -0.000 -0.000 3/39930 210.0 6.034 6.034 8.650 -0.000 -0.000 -0.000 3/39930 220.0 5.731 5.731 8.210 -0.000 -0.000 -0.000 3/39930 230.0 5.458 5.458 7.813 -0.000 -0.000 -0.000 3/39930 240.0 5.210 5.210 7.453 -0.000 -0.000 -0.000 3/39930 250.0 4.984 4.984 7.124 -0.000 -0.000 -0.000 3/39930 260.0 4.776 4.776 6.823 -0.000 -0.000 -0.000 3/39930 270.0 4.586 4.586 6.547 -0.000 -0.000 -0.000 3/39930 280.0 4.410 4.410 6.292 -0.000 -0.000 -0.000 3/39930 290.0 4.247 4.247 6.056 -0.000 -0.000 -0.000 3/39930 300.0 4.096 4.096 5.838 -0.000 -0.000 -0.000 3/39930 310.0 3.956 3.956 5.635 -0.000 -0.000 -0.000 3/39930 320.0 3.825 3.825 5.445 -0.000 -0.000 -0.000 3/39930 330.0 3.702 3.702 5.268 -0.000 -0.000 -0.000 3/39930 340.0 3.587 3.587 5.102 -0.000 -0.000 -0.000 3/39930 350.0 3.479 3.479 4.947 -0.000 -0.000 -0.000 3/39930 360.0 3.378 3.378 4.800 -0.000 -0.000 -0.000 3/39930 370.0 3.282 3.282 4.662 -0.000 -0.000 -0.000 3/39930 380.0 3.192 3.192 4.532 -0.000 -0.000 -0.000 3/39930 390.0 3.106 3.106 4.409 -0.000 -0.000 -0.000 3/39930 400.0 3.025 3.025 4.293 -0.000 -0.000 -0.000 3/39930 410.0 2.948 2.948 4.183 -0.000 -0.000 -0.000 3/39930 420.0 2.875 2.875 4.078 -0.000 -0.000 -0.000 3/39930 430.0 2.806 2.806 3.978 -0.000 -0.000 -0.000 3/39930 440.0 2.740 2.740 3.884 -0.000 -0.000 -0.000 3/39930 450.0 2.677 2.677 3.793 -0.000 -0.000 -0.000 3/39930 460.0 2.617 2.617 3.707 -0.000 -0.000 -0.000 3/39930 470.0 2.559 2.559 3.625 -0.000 -0.000 -0.000 3/39930 480.0 2.504 2.504 3.546 -0.000 -0.000 -0.000 3/39930 490.0 2.452 2.452 3.471 -0.000 -0.000 -0.000 3/39930 500.0 2.401 2.401 3.399 -0.000 -0.000 -0.000 3/39930 510.0 2.353 2.353 3.330 -0.000 -0.000 -0.000 3/39930 520.0 2.306 2.306 3.264 -0.000 -0.000 -0.000 3/39930 530.0 2.262 2.262 3.200 -0.000 -0.000 -0.000 3/39930 540.0 2.219 2.219 3.139 -0.000 -0.000 -0.000 3/39930 550.0 2.178 2.178 3.080 -0.000 -0.000 -0.000 3/39930 560.0 2.138 2.138 3.023 -0.000 -0.000 -0.000 3/39930 570.0 2.100 2.100 2.969 -0.000 -0.000 -0.000 3/39930 580.0 2.063 2.063 2.916 -0.000 -0.000 -0.000 3/39930 590.0 2.027 2.027 2.865 -0.000 -0.000 -0.000 3/39930 600.0 1.992 1.992 2.816 -0.000 -0.000 -0.000 3/39930 610.0 1.959 1.959 2.769 -0.000 -0.000 -0.000 3/39930 620.0 1.927 1.927 2.723 -0.000 -0.000 -0.000 3/39930 630.0 1.896 1.896 2.679 -0.000 -0.000 -0.000 3/39930 640.0 1.866 1.866 2.636 -0.000 -0.000 -0.000 3/39930 650.0 1.837 1.837 2.595 -0.000 -0.000 -0.000 3/39930 660.0 1.808 1.808 2.555 -0.000 -0.000 -0.000 3/39930 670.0 1.781 1.781 2.516 -0.000 -0.000 -0.000 3/39930 680.0 1.754 1.754 2.478 -0.000 -0.000 -0.000 3/39930 690.0 1.729 1.729 2.442 -0.000 -0.000 -0.000 3/39930 700.0 1.704 1.704 2.406 -0.000 -0.000 -0.000 3/39930 710.0 1.679 1.679 2.372 -0.000 -0.000 -0.000 3/39930 720.0 1.656 1.656 2.338 -0.000 -0.000 -0.000 3/39930 730.0 1.633 1.633 2.306 -0.000 -0.000 -0.000 3/39930 740.0 1.610 1.610 2.274 -0.000 -0.000 -0.000 3/39930 750.0 1.589 1.589 2.243 -0.000 -0.000 -0.000 3/39930 760.0 1.568 1.568 2.214 -0.000 -0.000 -0.000 3/39930 770.0 1.547 1.547 2.184 -0.000 -0.000 -0.000 3/39930 780.0 1.527 1.527 2.156 -0.000 -0.000 -0.000 3/39930 790.0 1.508 1.508 2.128 -0.000 -0.000 -0.000 3/39930 800.0 1.489 1.489 2.102 -0.000 -0.000 -0.000 3/39930 810.0 1.470 1.470 2.075 -0.000 -0.000 -0.000 3/39930 820.0 1.452 1.452 2.050 -0.000 -0.000 -0.000 3/39930 830.0 1.434 1.434 2.025 -0.000 -0.000 -0.000 3/39930 840.0 1.417 1.417 2.001 -0.000 -0.000 -0.000 3/39930 850.0 1.400 1.400 1.977 -0.000 -0.000 -0.000 3/39930 860.0 1.384 1.384 1.954 -0.000 -0.000 -0.000 3/39930 870.0 1.368 1.368 1.931 -0.000 -0.000 -0.000 3/39930 880.0 1.352 1.352 1.909 -0.000 -0.000 -0.000 3/39930 890.0 1.337 1.337 1.887 -0.000 -0.000 -0.000 3/39930 900.0 1.322 1.322 1.866 -0.000 -0.000 -0.000 3/39930 910.0 1.307 1.307 1.846 -0.000 -0.000 -0.000 3/39930 920.0 1.293 1.293 1.825 -0.000 -0.000 -0.000 3/39930 930.0 1.279 1.279 1.806 -0.000 -0.000 -0.000 3/39930 940.0 1.265 1.265 1.786 -0.000 -0.000 -0.000 3/39930 950.0 1.252 1.252 1.767 -0.000 -0.000 -0.000 3/39930 960.0 1.239 1.239 1.749 -0.000 -0.000 -0.000 3/39930 970.0 1.226 1.226 1.731 -0.000 -0.000 -0.000 3/39930 980.0 1.214 1.214 1.713 -0.000 -0.000 -0.000 3/39930 990.0 1.201 1.201 1.696 -0.000 -0.000 -0.000 3/39930 1000.0 1.189 1.189 1.679 -0.000 -0.000 -0.000 3/39930 Thermal conductivity related properties were written into "kappa-m11115.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:41:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|