----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:53:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/mcc (124) Number of symmetry operations in supercell: 64 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.750739240000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.750739240000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.313577660000000 Atomic positions (fractional): *1 F 0.69204654471148 0.85092838112470 0.63029220222530 18.998 2 F 0.30795345528853 0.14907161887530 0.63029220222530 18.998 3 F 0.85092838112470 0.69204654471148 0.86970779777470 18.998 4 F 0.85092838112470 0.30795345528853 0.63029220222530 18.998 5 F 0.14907161887530 0.69204654471148 0.63029220222530 18.998 6 F 0.30795345528853 0.85092838112470 0.86970779777470 18.998 7 F 0.85092838112470 0.69204654471148 0.13029220222530 18.998 8 F 0.30795345528853 0.85092838112470 0.13029220222530 18.998 9 F 0.69204654471148 0.14907161887530 0.13029220222530 18.998 10 F 0.85092838112470 0.30795345528853 0.36970779777470 18.998 11 F 0.14907161887530 0.69204654471148 0.36970779777470 18.998 12 F 0.14907161887530 0.30795345528853 0.13029220222530 18.998 13 F 0.69204654471148 0.85092838112470 0.36970779777470 18.998 14 F 0.30795345528853 0.14907161887530 0.36970779777470 18.998 15 F 0.14907161887530 0.30795345528853 0.86970779777470 18.998 16 F 0.69204654471148 0.14907161887530 0.86970779777470 18.998 *17 Cd 0.00000000000000 0.00000000000000 0.25000000000000 112.411 18 Cd 0.00000000000000 0.00000000000000 0.75000000000000 112.411 *19 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 20 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 21 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 22 Au 0.50000000000000 0.00000000000000 0.50000000000000 196.967 -------------------------------- unit cell --------------------------------- Lattice vectors: a 5.750739240000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.750739240000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.313577660000000 Atomic positions (fractional): *1 F 0.69204654471148 0.85092838112470 0.63029220222530 18.998 > 1 2 F 0.30795345528853 0.14907161887530 0.63029220222530 18.998 > 2 3 F 0.85092838112470 0.69204654471148 0.86970779777470 18.998 > 3 4 F 0.85092838112470 0.30795345528853 0.63029220222530 18.998 > 4 5 F 0.14907161887530 0.69204654471148 0.63029220222530 18.998 > 5 6 F 0.30795345528853 0.85092838112470 0.86970779777470 18.998 > 6 7 F 0.85092838112470 0.69204654471148 0.13029220222530 18.998 > 7 8 F 0.30795345528853 0.85092838112470 0.13029220222530 18.998 > 8 9 F 0.69204654471148 0.14907161887530 0.13029220222530 18.998 > 9 10 F 0.85092838112470 0.30795345528853 0.36970779777470 18.998 > 10 11 F 0.14907161887530 0.69204654471148 0.36970779777470 18.998 > 11 12 F 0.14907161887530 0.30795345528853 0.13029220222530 18.998 > 12 13 F 0.69204654471148 0.85092838112470 0.36970779777470 18.998 > 13 14 F 0.30795345528853 0.14907161887530 0.36970779777470 18.998 > 14 15 F 0.14907161887530 0.30795345528853 0.86970779777470 18.998 > 15 16 F 0.69204654471148 0.14907161887530 0.86970779777470 18.998 > 16 *17 Cd 0.00000000000000 0.00000000000000 0.25000000000000 112.411 > 17 18 Cd 0.00000000000000 0.00000000000000 0.75000000000000 112.411 > 18 *19 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 > 19 20 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 > 20 21 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 > 21 22 Au 0.50000000000000 0.00000000000000 0.50000000000000 196.967 > 22 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.501478479999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.501478479999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.313577660000000 Atomic positions (fractional): *1 F 0.34602327235574 0.42546419056235 0.63029220222530 18.998 > 1 2 F 0.84602327235574 0.42546419056235 0.63029220222530 18.998 > 1 3 F 0.34602327235574 0.92546419056235 0.63029220222530 18.998 > 1 4 F 0.84602327235574 0.92546419056235 0.63029220222530 18.998 > 1 5 F 0.15397672764426 0.07453580943765 0.63029220222530 18.998 > 2 6 F 0.65397672764426 0.07453580943765 0.63029220222530 18.998 > 2 7 F 0.15397672764426 0.57453580943765 0.63029220222530 18.998 > 2 8 F 0.65397672764426 0.57453580943765 0.63029220222530 18.998 > 2 9 F 0.42546419056235 0.34602327235574 0.86970779777470 18.998 > 3 10 F 0.92546419056235 0.34602327235574 0.86970779777470 18.998 > 3 11 F 0.42546419056235 0.84602327235574 0.86970779777470 18.998 > 3 12 F 0.92546419056235 0.84602327235574 0.86970779777470 18.998 > 3 13 F 0.42546419056235 0.15397672764426 0.63029220222530 18.998 > 4 14 F 0.92546419056235 0.15397672764426 0.63029220222530 18.998 > 4 15 F 0.42546419056235 0.65397672764426 0.63029220222530 18.998 > 4 16 F 0.92546419056235 0.65397672764426 0.63029220222530 18.998 > 4 17 F 0.07453580943765 0.34602327235574 0.63029220222530 18.998 > 5 18 F 0.57453580943765 0.34602327235574 0.63029220222530 18.998 > 5 19 F 0.07453580943765 0.84602327235574 0.63029220222530 18.998 > 5 20 F 0.57453580943765 0.84602327235574 0.63029220222530 18.998 > 5 21 F 0.15397672764426 0.42546419056235 0.86970779777470 18.998 > 6 22 F 0.65397672764426 0.42546419056235 0.86970779777470 18.998 > 6 23 F 0.15397672764426 0.92546419056235 0.86970779777470 18.998 > 6 24 F 0.65397672764426 0.92546419056235 0.86970779777470 18.998 > 6 25 F 0.42546419056235 0.34602327235574 0.13029220222530 18.998 > 7 26 F 0.92546419056235 0.34602327235574 0.13029220222530 18.998 > 7 27 F 0.42546419056235 0.84602327235574 0.13029220222530 18.998 > 7 28 F 0.92546419056235 0.84602327235574 0.13029220222530 18.998 > 7 29 F 0.15397672764426 0.42546419056235 0.13029220222530 18.998 > 8 30 F 0.65397672764426 0.42546419056235 0.13029220222530 18.998 > 8 31 F 0.15397672764426 0.92546419056235 0.13029220222530 18.998 > 8 32 F 0.65397672764426 0.92546419056235 0.13029220222530 18.998 > 8 33 F 0.34602327235574 0.07453580943765 0.13029220222530 18.998 > 9 34 F 0.84602327235574 0.07453580943765 0.13029220222530 18.998 > 9 35 F 0.34602327235574 0.57453580943765 0.13029220222530 18.998 > 9 36 F 0.84602327235574 0.57453580943765 0.13029220222530 18.998 > 9 37 F 0.42546419056235 0.15397672764426 0.36970779777470 18.998 > 10 38 F 0.92546419056235 0.15397672764426 0.36970779777470 18.998 > 10 39 F 0.42546419056235 0.65397672764426 0.36970779777470 18.998 > 10 40 F 0.92546419056235 0.65397672764426 0.36970779777470 18.998 > 10 41 F 0.07453580943765 0.34602327235574 0.36970779777470 18.998 > 11 42 F 0.57453580943765 0.34602327235574 0.36970779777470 18.998 > 11 43 F 0.07453580943765 0.84602327235574 0.36970779777470 18.998 > 11 44 F 0.57453580943765 0.84602327235574 0.36970779777470 18.998 > 11 45 F 0.07453580943765 0.15397672764426 0.13029220222530 18.998 > 12 46 F 0.57453580943765 0.15397672764426 0.13029220222530 18.998 > 12 47 F 0.07453580943765 0.65397672764426 0.13029220222530 18.998 > 12 48 F 0.57453580943765 0.65397672764426 0.13029220222530 18.998 > 12 49 F 0.34602327235574 0.42546419056235 0.36970779777470 18.998 > 13 50 F 0.84602327235574 0.42546419056235 0.36970779777470 18.998 > 13 51 F 0.34602327235574 0.92546419056235 0.36970779777470 18.998 > 13 52 F 0.84602327235574 0.92546419056235 0.36970779777470 18.998 > 13 53 F 0.15397672764426 0.07453580943765 0.36970779777470 18.998 > 14 54 F 0.65397672764426 0.07453580943765 0.36970779777470 18.998 > 14 55 F 0.15397672764426 0.57453580943765 0.36970779777470 18.998 > 14 56 F 0.65397672764426 0.57453580943765 0.36970779777470 18.998 > 14 57 F 0.07453580943765 0.15397672764426 0.86970779777470 18.998 > 15 58 F 0.57453580943765 0.15397672764426 0.86970779777470 18.998 > 15 59 F 0.07453580943765 0.65397672764426 0.86970779777470 18.998 > 15 60 F 0.57453580943765 0.65397672764426 0.86970779777470 18.998 > 15 61 F 0.34602327235574 0.07453580943765 0.86970779777470 18.998 > 16 62 F 0.84602327235574 0.07453580943765 0.86970779777470 18.998 > 16 63 F 0.34602327235574 0.57453580943765 0.86970779777470 18.998 > 16 64 F 0.84602327235574 0.57453580943765 0.86970779777470 18.998 > 16 *65 Cd 0.00000000000000 0.00000000000000 0.25000000000000 112.411 > 17 66 Cd 0.50000000000000 0.00000000000000 0.25000000000000 112.411 > 17 67 Cd 0.00000000000000 0.50000000000000 0.25000000000000 112.411 > 17 68 Cd 0.50000000000000 0.50000000000000 0.25000000000000 112.411 > 17 69 Cd 0.00000000000000 0.00000000000000 0.75000000000000 112.411 > 18 70 Cd 0.50000000000000 0.00000000000000 0.75000000000000 112.411 > 18 71 Cd 0.00000000000000 0.50000000000000 0.75000000000000 112.411 > 18 72 Cd 0.50000000000000 0.50000000000000 0.75000000000000 112.411 > 18 *73 Au 0.25000000000000 0.00000000000000 0.00000000000000 196.967 > 19 74 Au 0.75000000000000 0.00000000000000 0.00000000000000 196.967 > 19 75 Au 0.25000000000000 0.50000000000000 0.00000000000000 196.967 > 19 76 Au 0.75000000000000 0.50000000000000 0.00000000000000 196.967 > 19 77 Au 0.00000000000000 0.25000000000000 0.00000000000000 196.967 > 20 78 Au 0.50000000000000 0.25000000000000 0.00000000000000 196.967 > 20 79 Au 0.00000000000000 0.75000000000000 0.00000000000000 196.967 > 20 80 Au 0.50000000000000 0.75000000000000 0.00000000000000 196.967 > 20 81 Au 0.00000000000000 0.25000000000000 0.50000000000000 196.967 > 21 82 Au 0.50000000000000 0.25000000000000 0.50000000000000 196.967 > 21 83 Au 0.00000000000000 0.75000000000000 0.50000000000000 196.967 > 21 84 Au 0.50000000000000 0.75000000000000 0.50000000000000 196.967 > 21 85 Au 0.25000000000000 0.00000000000000 0.50000000000000 196.967 > 22 86 Au 0.75000000000000 0.00000000000000 0.50000000000000 196.967 > 22 87 Au 0.25000000000000 0.50000000000000 0.50000000000000 196.967 > 22 88 Au 0.75000000000000 0.50000000000000 0.50000000000000 196.967 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.7674318 0.0000000 0.0000000 0.0000000 2.7674318 0.0000000 0.0000000 0.0000000 3.0611694 -------------------------- Born effective charges -------------------------- 1 F -1.0822188 0.2657753 -0.6410192 0.2838126 -0.6173232 0.2144757 -0.6131325 0.2171407 -0.9969896 2 F -1.0822188 0.2657753 0.6410192 0.2838126 -0.6173232 -0.2144757 0.6131325 -0.2171407 -0.9969896 3 F -0.6173232 0.2838126 -0.2144757 0.2657753 -1.0822188 0.6410192 -0.2171407 0.6131325 -0.9969896 4 F -0.6173232 -0.2838126 0.2144757 -0.2657753 -1.0822188 0.6410192 0.2171407 0.6131325 -0.9969896 5 F -0.6173232 -0.2838126 -0.2144757 -0.2657753 -1.0822188 -0.6410192 -0.2171407 -0.6131325 -0.9969896 6 F -1.0822188 -0.2657753 -0.6410192 -0.2838126 -0.6173232 -0.2144757 -0.6131325 -0.2171407 -0.9969896 7 F -0.6173232 0.2838126 0.2144757 0.2657753 -1.0822188 -0.6410192 0.2171407 -0.6131325 -0.9969896 8 F -1.0822188 -0.2657753 0.6410192 -0.2838126 -0.6173232 0.2144757 0.6131325 0.2171407 -0.9969896 9 F -1.0822188 -0.2657753 -0.6410192 -0.2838126 -0.6173232 -0.2144757 -0.6131325 -0.2171407 -0.9969896 10 F -0.6173232 -0.2838126 -0.2144757 -0.2657753 -1.0822188 -0.6410192 -0.2171407 -0.6131325 -0.9969896 11 F -0.6173232 -0.2838126 0.2144757 -0.2657753 -1.0822188 0.6410192 0.2171407 0.6131325 -0.9969896 12 F -0.6173232 0.2838126 -0.2144757 0.2657753 -1.0822188 0.6410192 -0.2171407 0.6131325 -0.9969896 13 F -1.0822188 0.2657753 0.6410192 0.2838126 -0.6173232 -0.2144757 0.6131325 -0.2171407 -0.9969896 14 F -1.0822188 0.2657753 -0.6410192 0.2838126 -0.6173232 0.2144757 -0.6131325 0.2171407 -0.9969896 15 F -0.6173232 0.2838126 0.2144757 0.2657753 -1.0822188 -0.6410192 0.2171407 -0.6131325 -0.9969896 16 F -1.0822188 -0.2657753 0.6410192 -0.2838126 -0.6173232 0.2144757 0.6131325 0.2171407 -0.9969896 17 Cd 2.5884887 0.0000000 0.0000000 0.0000000 2.5884887 -0.0000000 0.0000000 0.0000000 3.1194299 18 Cd 2.5884887 0.0000000 0.0000000 0.0000000 2.5884887 -0.0000000 0.0000000 0.0000000 3.1194299 19 Au 2.5880571 1.0334295 0.0000000 0.5243438 1.6216222 -0.0000000 0.0000000 0.0000000 2.4282434 20 Au 1.6216222 -0.5243438 0.0000000 -1.0334295 2.5880571 -0.0000000 0.0000000 0.0000000 2.4282434 21 Au 1.6216222 0.5243438 0.0000000 1.0334295 2.5880571 -0.0000000 0.0000000 0.0000000 2.4282434 22 Au 2.5880571 -1.0334295 0.0000000 -0.5243438 1.6216222 -0.0000000 0.0000000 0.0000000 2.4282434 ---------------------------------------------------------------------------- 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: 641 Number of blocks in projector: 641 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 232 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 176 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 95 Use standard eigh solver. Tree of FC basis block matrices: - (641, 625), data: False |-- (95, 92), data: True |-- (138, 134), data: True |-- (176, 171), data: True |-- (232, 228), data: True ----- Solver_atoms: 1 -- 88 / 88 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 240 - Time: 0.470 Solver_block: 200 / 240 - Time: 0.451 Solver_block: 240 / 240 - Time: 0.220 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.157 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) 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: 641 Number of blocks in projector: 641 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 232 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 176 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 138 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 95 Use standard eigh solver. Tree of FC basis block matrices: - (641, 625), data: False |-- (95, 92), data: True |-- (138, 134), data: True |-- (176, 171), data: True |-- (232, 228), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:53:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:53:45]------------------------- 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: P4/mcc (124) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.750739240000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.750739240000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.313577660000000 Atomic positions (fractional): 1 F 0.69204654471148 0.85092838112470 0.63029220222530 18.998 2 F 0.30795345528853 0.14907161887530 0.63029220222530 18.998 3 F 0.85092838112470 0.69204654471148 0.86970779777470 18.998 4 F 0.85092838112470 0.30795345528853 0.63029220222530 18.998 5 F 0.14907161887530 0.69204654471148 0.63029220222530 18.998 6 F 0.30795345528853 0.85092838112470 0.86970779777470 18.998 7 F 0.85092838112470 0.69204654471148 0.13029220222530 18.998 8 F 0.30795345528853 0.85092838112470 0.13029220222530 18.998 9 F 0.69204654471148 0.14907161887530 0.13029220222530 18.998 10 F 0.85092838112470 0.30795345528853 0.36970779777470 18.998 11 F 0.14907161887530 0.69204654471148 0.36970779777470 18.998 12 F 0.14907161887530 0.30795345528853 0.13029220222530 18.998 13 F 0.69204654471148 0.85092838112470 0.36970779777470 18.998 14 F 0.30795345528853 0.14907161887530 0.36970779777470 18.998 15 F 0.14907161887530 0.30795345528853 0.86970779777470 18.998 16 F 0.69204654471148 0.14907161887530 0.86970779777470 18.998 17 Cd 0.00000000000000 0.00000000000000 0.25000000000000 112.411 18 Cd 0.00000000000000 0.00000000000000 0.75000000000000 112.411 19 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 20 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 21 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 22 Au 0.50000000000000 0.00000000000000 0.50000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.501478479999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.501478479999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.313577660000000 Atomic positions (fractional): 1 F 0.34602327235574 0.42546419056235 0.63029220222530 18.998 > 1 2 F 0.84602327235574 0.42546419056235 0.63029220222530 18.998 > 1 3 F 0.34602327235574 0.92546419056235 0.63029220222530 18.998 > 1 4 F 0.84602327235574 0.92546419056235 0.63029220222530 18.998 > 1 5 F 0.15397672764426 0.07453580943765 0.63029220222530 18.998 > 5 6 F 0.65397672764426 0.07453580943765 0.63029220222530 18.998 > 5 7 F 0.15397672764426 0.57453580943765 0.63029220222530 18.998 > 5 8 F 0.65397672764426 0.57453580943765 0.63029220222530 18.998 > 5 9 F 0.42546419056235 0.34602327235574 0.86970779777470 18.998 > 9 10 F 0.92546419056235 0.34602327235574 0.86970779777470 18.998 > 9 11 F 0.42546419056235 0.84602327235574 0.86970779777470 18.998 > 9 12 F 0.92546419056235 0.84602327235574 0.86970779777470 18.998 > 9 13 F 0.42546419056235 0.15397672764426 0.63029220222530 18.998 > 13 14 F 0.92546419056235 0.15397672764426 0.63029220222530 18.998 > 13 15 F 0.42546419056235 0.65397672764426 0.63029220222530 18.998 > 13 16 F 0.92546419056235 0.65397672764426 0.63029220222530 18.998 > 13 17 F 0.07453580943765 0.34602327235574 0.63029220222530 18.998 > 17 18 F 0.57453580943765 0.34602327235574 0.63029220222530 18.998 > 17 19 F 0.07453580943765 0.84602327235574 0.63029220222530 18.998 > 17 20 F 0.57453580943765 0.84602327235574 0.63029220222530 18.998 > 17 21 F 0.15397672764426 0.42546419056235 0.86970779777470 18.998 > 21 22 F 0.65397672764426 0.42546419056235 0.86970779777470 18.998 > 21 23 F 0.15397672764426 0.92546419056235 0.86970779777470 18.998 > 21 24 F 0.65397672764426 0.92546419056235 0.86970779777470 18.998 > 21 25 F 0.42546419056235 0.34602327235574 0.13029220222530 18.998 > 25 26 F 0.92546419056235 0.34602327235574 0.13029220222530 18.998 > 25 27 F 0.42546419056235 0.84602327235574 0.13029220222530 18.998 > 25 28 F 0.92546419056235 0.84602327235574 0.13029220222530 18.998 > 25 29 F 0.15397672764426 0.42546419056235 0.13029220222530 18.998 > 29 30 F 0.65397672764426 0.42546419056235 0.13029220222530 18.998 > 29 31 F 0.15397672764426 0.92546419056235 0.13029220222530 18.998 > 29 32 F 0.65397672764426 0.92546419056235 0.13029220222530 18.998 > 29 33 F 0.34602327235574 0.07453580943765 0.13029220222530 18.998 > 33 34 F 0.84602327235574 0.07453580943765 0.13029220222530 18.998 > 33 35 F 0.34602327235574 0.57453580943765 0.13029220222530 18.998 > 33 36 F 0.84602327235574 0.57453580943765 0.13029220222530 18.998 > 33 37 F 0.42546419056235 0.15397672764426 0.36970779777470 18.998 > 37 38 F 0.92546419056235 0.15397672764426 0.36970779777470 18.998 > 37 39 F 0.42546419056235 0.65397672764426 0.36970779777470 18.998 > 37 40 F 0.92546419056235 0.65397672764426 0.36970779777470 18.998 > 37 41 F 0.07453580943765 0.34602327235574 0.36970779777470 18.998 > 41 42 F 0.57453580943765 0.34602327235574 0.36970779777470 18.998 > 41 43 F 0.07453580943765 0.84602327235574 0.36970779777470 18.998 > 41 44 F 0.57453580943765 0.84602327235574 0.36970779777470 18.998 > 41 45 F 0.07453580943765 0.15397672764426 0.13029220222530 18.998 > 45 46 F 0.57453580943765 0.15397672764426 0.13029220222530 18.998 > 45 47 F 0.07453580943765 0.65397672764426 0.13029220222530 18.998 > 45 48 F 0.57453580943765 0.65397672764426 0.13029220222530 18.998 > 45 49 F 0.34602327235574 0.42546419056235 0.36970779777470 18.998 > 49 50 F 0.84602327235574 0.42546419056235 0.36970779777470 18.998 > 49 51 F 0.34602327235574 0.92546419056235 0.36970779777470 18.998 > 49 52 F 0.84602327235574 0.92546419056235 0.36970779777470 18.998 > 49 53 F 0.15397672764426 0.07453580943765 0.36970779777470 18.998 > 53 54 F 0.65397672764426 0.07453580943765 0.36970779777470 18.998 > 53 55 F 0.15397672764426 0.57453580943765 0.36970779777470 18.998 > 53 56 F 0.65397672764426 0.57453580943765 0.36970779777470 18.998 > 53 57 F 0.07453580943765 0.15397672764426 0.86970779777470 18.998 > 57 58 F 0.57453580943765 0.15397672764426 0.86970779777470 18.998 > 57 59 F 0.07453580943765 0.65397672764426 0.86970779777470 18.998 > 57 60 F 0.57453580943765 0.65397672764426 0.86970779777470 18.998 > 57 61 F 0.34602327235574 0.07453580943765 0.86970779777470 18.998 > 61 62 F 0.84602327235574 0.07453580943765 0.86970779777470 18.998 > 61 63 F 0.34602327235574 0.57453580943765 0.86970779777470 18.998 > 61 64 F 0.84602327235574 0.57453580943765 0.86970779777470 18.998 > 61 65 Cd 0.00000000000000 0.00000000000000 0.25000000000000 112.411 > 65 66 Cd 0.50000000000000 0.00000000000000 0.25000000000000 112.411 > 65 67 Cd 0.00000000000000 0.50000000000000 0.25000000000000 112.411 > 65 68 Cd 0.50000000000000 0.50000000000000 0.25000000000000 112.411 > 65 69 Cd 0.00000000000000 0.00000000000000 0.75000000000000 112.411 > 69 70 Cd 0.50000000000000 0.00000000000000 0.75000000000000 112.411 > 69 71 Cd 0.00000000000000 0.50000000000000 0.75000000000000 112.411 > 69 72 Cd 0.50000000000000 0.50000000000000 0.75000000000000 112.411 > 69 73 Au 0.25000000000000 0.00000000000000 0.00000000000000 196.967 > 73 74 Au 0.75000000000000 0.00000000000000 0.00000000000000 196.967 > 73 75 Au 0.25000000000000 0.50000000000000 0.00000000000000 196.967 > 73 76 Au 0.75000000000000 0.50000000000000 0.00000000000000 196.967 > 73 77 Au 0.00000000000000 0.25000000000000 0.00000000000000 196.967 > 77 78 Au 0.50000000000000 0.25000000000000 0.00000000000000 196.967 > 77 79 Au 0.00000000000000 0.75000000000000 0.00000000000000 196.967 > 77 80 Au 0.50000000000000 0.75000000000000 0.00000000000000 196.967 > 77 81 Au 0.00000000000000 0.25000000000000 0.50000000000000 196.967 > 81 82 Au 0.50000000000000 0.25000000000000 0.50000000000000 196.967 > 81 83 Au 0.00000000000000 0.75000000000000 0.50000000000000 196.967 > 81 84 Au 0.50000000000000 0.75000000000000 0.50000000000000 196.967 > 81 85 Au 0.25000000000000 0.00000000000000 0.50000000000000 196.967 > 85 86 Au 0.75000000000000 0.00000000000000 0.50000000000000 196.967 > 85 87 Au 0.25000000000000 0.50000000000000 0.50000000000000 196.967 > 85 88 Au 0.75000000000000 0.50000000000000 0.50000000000000 196.967 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.7674318 0.0000000 0.0000000 0.0000000 2.7674318 0.0000000 0.0000000 0.0000000 3.0611694 -------------------------- Born effective charges -------------------------- 1 F -1.0822188 0.2657753 -0.6410192 0.2838126 -0.6173232 0.2144757 -0.6131325 0.2171407 -0.9969896 2 F -1.0822188 0.2657753 0.6410192 0.2838126 -0.6173232 -0.2144757 0.6131325 -0.2171407 -0.9969896 3 F -0.6173232 0.2838126 -0.2144757 0.2657753 -1.0822188 0.6410192 -0.2171407 0.6131325 -0.9969896 4 F -0.6173232 -0.2838126 0.2144757 -0.2657753 -1.0822188 0.6410192 0.2171407 0.6131325 -0.9969896 5 F -0.6173232 -0.2838126 -0.2144757 -0.2657753 -1.0822188 -0.6410192 -0.2171407 -0.6131325 -0.9969896 6 F -1.0822188 -0.2657753 -0.6410192 -0.2838126 -0.6173232 -0.2144757 -0.6131325 -0.2171407 -0.9969896 7 F -0.6173232 0.2838126 0.2144757 0.2657753 -1.0822188 -0.6410192 0.2171407 -0.6131325 -0.9969896 8 F -1.0822188 -0.2657753 0.6410192 -0.2838126 -0.6173232 0.2144757 0.6131325 0.2171407 -0.9969896 9 F -1.0822188 -0.2657753 -0.6410192 -0.2838126 -0.6173232 -0.2144757 -0.6131325 -0.2171407 -0.9969896 10 F -0.6173232 -0.2838126 -0.2144757 -0.2657753 -1.0822188 -0.6410192 -0.2171407 -0.6131325 -0.9969896 11 F -0.6173232 -0.2838126 0.2144757 -0.2657753 -1.0822188 0.6410192 0.2171407 0.6131325 -0.9969896 12 F -0.6173232 0.2838126 -0.2144757 0.2657753 -1.0822188 0.6410192 -0.2171407 0.6131325 -0.9969896 13 F -1.0822188 0.2657753 0.6410192 0.2838126 -0.6173232 -0.2144757 0.6131325 -0.2171407 -0.9969896 14 F -1.0822188 0.2657753 -0.6410192 0.2838126 -0.6173232 0.2144757 -0.6131325 0.2171407 -0.9969896 15 F -0.6173232 0.2838126 0.2144757 0.2657753 -1.0822188 -0.6410192 0.2171407 -0.6131325 -0.9969896 16 F -1.0822188 -0.2657753 0.6410192 -0.2838126 -0.6173232 0.2144757 0.6131325 0.2171407 -0.9969896 17 Cd 2.5884887 0.0000000 0.0000000 0.0000000 2.5884887 -0.0000000 0.0000000 0.0000000 3.1194299 18 Cd 2.5884887 0.0000000 0.0000000 0.0000000 2.5884887 -0.0000000 0.0000000 0.0000000 3.1194299 19 Au 2.5880571 1.0334295 0.0000000 0.5243438 1.6216222 -0.0000000 0.0000000 0.0000000 2.4282434 20 Au 1.6216222 -0.5243438 0.0000000 -1.0334295 2.5880571 -0.0000000 0.0000000 0.0000000 2.4282434 21 Au 1.6216222 0.5243438 0.0000000 1.0334295 2.5880571 -0.0000000 0.0000000 0.0000000 2.4282434 22 Au 2.5880571 -1.0334295 0.0000000 -0.5243438 1.6216222 -0.0000000 0.0000000 0.0000000 2.4282434 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000004 (yxz) 0.00000004 (yxz) 0.00000004 (yzx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000003 (yx) 0.00000003 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:53:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:53:54]------------------------- 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: P4/mcc (124) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 5.750739240000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.750739240000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.313577660000000 Atomic positions (fractional): 1 F 0.69204654471148 0.85092838112470 0.63029220222530 18.998 2 F 0.30795345528853 0.14907161887530 0.63029220222530 18.998 3 F 0.85092838112470 0.69204654471148 0.86970779777470 18.998 4 F 0.85092838112470 0.30795345528853 0.63029220222530 18.998 5 F 0.14907161887530 0.69204654471148 0.63029220222530 18.998 6 F 0.30795345528853 0.85092838112470 0.86970779777470 18.998 7 F 0.85092838112470 0.69204654471148 0.13029220222530 18.998 8 F 0.30795345528853 0.85092838112470 0.13029220222530 18.998 9 F 0.69204654471148 0.14907161887530 0.13029220222530 18.998 10 F 0.85092838112470 0.30795345528853 0.36970779777470 18.998 11 F 0.14907161887530 0.69204654471148 0.36970779777470 18.998 12 F 0.14907161887530 0.30795345528853 0.13029220222530 18.998 13 F 0.69204654471148 0.85092838112470 0.36970779777470 18.998 14 F 0.30795345528853 0.14907161887530 0.36970779777470 18.998 15 F 0.14907161887530 0.30795345528853 0.86970779777470 18.998 16 F 0.69204654471148 0.14907161887530 0.86970779777470 18.998 17 Cd 0.00000000000000 0.00000000000000 0.25000000000000 112.411 18 Cd 0.00000000000000 0.00000000000000 0.75000000000000 112.411 19 Au 0.50000000000000 0.00000000000000 0.00000000000000 196.967 20 Au 0.00000000000000 0.50000000000000 0.00000000000000 196.967 21 Au 0.00000000000000 0.50000000000000 0.50000000000000 196.967 22 Au 0.50000000000000 0.00000000000000 0.50000000000000 196.967 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.501478479999999 0.000000000000000 0.000000000000000 b 0.000000000000000 11.501478479999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.313577660000000 Atomic positions (fractional): 1 F 0.34602327235574 0.42546419056235 0.63029220222530 18.998 > 1 2 F 0.84602327235574 0.42546419056235 0.63029220222530 18.998 > 1 3 F 0.34602327235574 0.92546419056235 0.63029220222530 18.998 > 1 4 F 0.84602327235574 0.92546419056235 0.63029220222530 18.998 > 1 5 F 0.15397672764426 0.07453580943765 0.63029220222530 18.998 > 5 6 F 0.65397672764426 0.07453580943765 0.63029220222530 18.998 > 5 7 F 0.15397672764426 0.57453580943765 0.63029220222530 18.998 > 5 8 F 0.65397672764426 0.57453580943765 0.63029220222530 18.998 > 5 9 F 0.42546419056235 0.34602327235574 0.86970779777470 18.998 > 9 10 F 0.92546419056235 0.34602327235574 0.86970779777470 18.998 > 9 11 F 0.42546419056235 0.84602327235574 0.86970779777470 18.998 > 9 12 F 0.92546419056235 0.84602327235574 0.86970779777470 18.998 > 9 13 F 0.42546419056235 0.15397672764426 0.63029220222530 18.998 > 13 14 F 0.92546419056235 0.15397672764426 0.63029220222530 18.998 > 13 15 F 0.42546419056235 0.65397672764426 0.63029220222530 18.998 > 13 16 F 0.92546419056235 0.65397672764426 0.63029220222530 18.998 > 13 17 F 0.07453580943765 0.34602327235574 0.63029220222530 18.998 > 17 18 F 0.57453580943765 0.34602327235574 0.63029220222530 18.998 > 17 19 F 0.07453580943765 0.84602327235574 0.63029220222530 18.998 > 17 20 F 0.57453580943765 0.84602327235574 0.63029220222530 18.998 > 17 21 F 0.15397672764426 0.42546419056235 0.86970779777470 18.998 > 21 22 F 0.65397672764426 0.42546419056235 0.86970779777470 18.998 > 21 23 F 0.15397672764426 0.92546419056235 0.86970779777470 18.998 > 21 24 F 0.65397672764426 0.92546419056235 0.86970779777470 18.998 > 21 25 F 0.42546419056235 0.34602327235574 0.13029220222530 18.998 > 25 26 F 0.92546419056235 0.34602327235574 0.13029220222530 18.998 > 25 27 F 0.42546419056235 0.84602327235574 0.13029220222530 18.998 > 25 28 F 0.92546419056235 0.84602327235574 0.13029220222530 18.998 > 25 29 F 0.15397672764426 0.42546419056235 0.13029220222530 18.998 > 29 30 F 0.65397672764426 0.42546419056235 0.13029220222530 18.998 > 29 31 F 0.15397672764426 0.92546419056235 0.13029220222530 18.998 > 29 32 F 0.65397672764426 0.92546419056235 0.13029220222530 18.998 > 29 33 F 0.34602327235574 0.07453580943765 0.13029220222530 18.998 > 33 34 F 0.84602327235574 0.07453580943765 0.13029220222530 18.998 > 33 35 F 0.34602327235574 0.57453580943765 0.13029220222530 18.998 > 33 36 F 0.84602327235574 0.57453580943765 0.13029220222530 18.998 > 33 37 F 0.42546419056235 0.15397672764426 0.36970779777470 18.998 > 37 38 F 0.92546419056235 0.15397672764426 0.36970779777470 18.998 > 37 39 F 0.42546419056235 0.65397672764426 0.36970779777470 18.998 > 37 40 F 0.92546419056235 0.65397672764426 0.36970779777470 18.998 > 37 41 F 0.07453580943765 0.34602327235574 0.36970779777470 18.998 > 41 42 F 0.57453580943765 0.34602327235574 0.36970779777470 18.998 > 41 43 F 0.07453580943765 0.84602327235574 0.36970779777470 18.998 > 41 44 F 0.57453580943765 0.84602327235574 0.36970779777470 18.998 > 41 45 F 0.07453580943765 0.15397672764426 0.13029220222530 18.998 > 45 46 F 0.57453580943765 0.15397672764426 0.13029220222530 18.998 > 45 47 F 0.07453580943765 0.65397672764426 0.13029220222530 18.998 > 45 48 F 0.57453580943765 0.65397672764426 0.13029220222530 18.998 > 45 49 F 0.34602327235574 0.42546419056235 0.36970779777470 18.998 > 49 50 F 0.84602327235574 0.42546419056235 0.36970779777470 18.998 > 49 51 F 0.34602327235574 0.92546419056235 0.36970779777470 18.998 > 49 52 F 0.84602327235574 0.92546419056235 0.36970779777470 18.998 > 49 53 F 0.15397672764426 0.07453580943765 0.36970779777470 18.998 > 53 54 F 0.65397672764426 0.07453580943765 0.36970779777470 18.998 > 53 55 F 0.15397672764426 0.57453580943765 0.36970779777470 18.998 > 53 56 F 0.65397672764426 0.57453580943765 0.36970779777470 18.998 > 53 57 F 0.07453580943765 0.15397672764426 0.86970779777470 18.998 > 57 58 F 0.57453580943765 0.15397672764426 0.86970779777470 18.998 > 57 59 F 0.07453580943765 0.65397672764426 0.86970779777470 18.998 > 57 60 F 0.57453580943765 0.65397672764426 0.86970779777470 18.998 > 57 61 F 0.34602327235574 0.07453580943765 0.86970779777470 18.998 > 61 62 F 0.84602327235574 0.07453580943765 0.86970779777470 18.998 > 61 63 F 0.34602327235574 0.57453580943765 0.86970779777470 18.998 > 61 64 F 0.84602327235574 0.57453580943765 0.86970779777470 18.998 > 61 65 Cd 0.00000000000000 0.00000000000000 0.25000000000000 112.411 > 65 66 Cd 0.50000000000000 0.00000000000000 0.25000000000000 112.411 > 65 67 Cd 0.00000000000000 0.50000000000000 0.25000000000000 112.411 > 65 68 Cd 0.50000000000000 0.50000000000000 0.25000000000000 112.411 > 65 69 Cd 0.00000000000000 0.00000000000000 0.75000000000000 112.411 > 69 70 Cd 0.50000000000000 0.00000000000000 0.75000000000000 112.411 > 69 71 Cd 0.00000000000000 0.50000000000000 0.75000000000000 112.411 > 69 72 Cd 0.50000000000000 0.50000000000000 0.75000000000000 112.411 > 69 73 Au 0.25000000000000 0.00000000000000 0.00000000000000 196.967 > 73 74 Au 0.75000000000000 0.00000000000000 0.00000000000000 196.967 > 73 75 Au 0.25000000000000 0.50000000000000 0.00000000000000 196.967 > 73 76 Au 0.75000000000000 0.50000000000000 0.00000000000000 196.967 > 73 77 Au 0.00000000000000 0.25000000000000 0.00000000000000 196.967 > 77 78 Au 0.50000000000000 0.25000000000000 0.00000000000000 196.967 > 77 79 Au 0.00000000000000 0.75000000000000 0.00000000000000 196.967 > 77 80 Au 0.50000000000000 0.75000000000000 0.00000000000000 196.967 > 77 81 Au 0.00000000000000 0.25000000000000 0.50000000000000 196.967 > 81 82 Au 0.50000000000000 0.25000000000000 0.50000000000000 196.967 > 81 83 Au 0.00000000000000 0.75000000000000 0.50000000000000 196.967 > 81 84 Au 0.50000000000000 0.75000000000000 0.50000000000000 196.967 > 81 85 Au 0.25000000000000 0.00000000000000 0.50000000000000 196.967 > 85 86 Au 0.75000000000000 0.00000000000000 0.50000000000000 196.967 > 85 87 Au 0.25000000000000 0.50000000000000 0.50000000000000 196.967 > 85 88 Au 0.75000000000000 0.50000000000000 0.50000000000000 196.967 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.7674318 0.0000000 0.0000000 0.0000000 2.7674318 0.0000000 0.0000000 0.0000000 3.0611694 -------------------------- Born effective charges -------------------------- 1 F -1.0822188 0.2657753 -0.6410192 0.2838126 -0.6173232 0.2144757 -0.6131325 0.2171407 -0.9969896 2 F -1.0822188 0.2657753 0.6410192 0.2838126 -0.6173232 -0.2144757 0.6131325 -0.2171407 -0.9969896 3 F -0.6173232 0.2838126 -0.2144757 0.2657753 -1.0822188 0.6410192 -0.2171407 0.6131325 -0.9969896 4 F -0.6173232 -0.2838126 0.2144757 -0.2657753 -1.0822188 0.6410192 0.2171407 0.6131325 -0.9969896 5 F -0.6173232 -0.2838126 -0.2144757 -0.2657753 -1.0822188 -0.6410192 -0.2171407 -0.6131325 -0.9969896 6 F -1.0822188 -0.2657753 -0.6410192 -0.2838126 -0.6173232 -0.2144757 -0.6131325 -0.2171407 -0.9969896 7 F -0.6173232 0.2838126 0.2144757 0.2657753 -1.0822188 -0.6410192 0.2171407 -0.6131325 -0.9969896 8 F -1.0822188 -0.2657753 0.6410192 -0.2838126 -0.6173232 0.2144757 0.6131325 0.2171407 -0.9969896 9 F -1.0822188 -0.2657753 -0.6410192 -0.2838126 -0.6173232 -0.2144757 -0.6131325 -0.2171407 -0.9969896 10 F -0.6173232 -0.2838126 -0.2144757 -0.2657753 -1.0822188 -0.6410192 -0.2171407 -0.6131325 -0.9969896 11 F -0.6173232 -0.2838126 0.2144757 -0.2657753 -1.0822188 0.6410192 0.2171407 0.6131325 -0.9969896 12 F -0.6173232 0.2838126 -0.2144757 0.2657753 -1.0822188 0.6410192 -0.2171407 0.6131325 -0.9969896 13 F -1.0822188 0.2657753 0.6410192 0.2838126 -0.6173232 -0.2144757 0.6131325 -0.2171407 -0.9969896 14 F -1.0822188 0.2657753 -0.6410192 0.2838126 -0.6173232 0.2144757 -0.6131325 0.2171407 -0.9969896 15 F -0.6173232 0.2838126 0.2144757 0.2657753 -1.0822188 -0.6410192 0.2171407 -0.6131325 -0.9969896 16 F -1.0822188 -0.2657753 0.6410192 -0.2838126 -0.6173232 0.2144757 0.6131325 0.2171407 -0.9969896 17 Cd 2.5884887 0.0000000 0.0000000 0.0000000 2.5884887 -0.0000000 0.0000000 0.0000000 3.1194299 18 Cd 2.5884887 0.0000000 0.0000000 0.0000000 2.5884887 -0.0000000 0.0000000 0.0000000 3.1194299 19 Au 2.5880571 1.0334295 0.0000000 0.5243438 1.6216222 -0.0000000 0.0000000 0.0000000 2.4282434 20 Au 1.6216222 -0.5243438 0.0000000 -1.0334295 2.5880571 -0.0000000 0.0000000 0.0000000 2.4282434 21 Au 1.6216222 0.5243438 0.0000000 1.0334295 2.5880571 -0.0000000 0.0000000 0.0000000 2.4282434 22 Au 2.5880571 -1.0334295 0.0000000 -0.5243438 1.6216222 -0.0000000 0.0000000 0.0000000 2.4282434 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000004 (yxz) 0.00000004 (yxz) 0.00000004 (yzx) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 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: 0.59, Number of G-points: 297, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/45) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.319 ( 0.000 0.000 0.000) 0.000 1.319 ( 0.000 0.000 0.000) 0.000 1.498 ( 0.000 0.000 0.000) 0.000 1.498 ( 0.000 0.000 0.000) 0.000 1.549 ( 0.000 0.000 0.000) 0.000 1.804 ( 0.000 0.000 0.000) 0.000 2.318 ( 0.000 0.000 0.000) 0.000 2.318 ( 0.000 0.000 0.000) 0.000 2.451 ( 0.000 0.000 0.000) 0.000 2.505 ( 0.000 0.000 0.000) 0.000 2.505 ( 0.000 0.000 0.000) 0.000 2.786 ( 0.000 0.000 0.000) 0.000 2.786 ( 0.000 0.000 0.000) 0.000 3.422 ( 0.000 0.000 0.000) 0.000 3.422 ( 0.000 0.000 0.000) 0.000 3.442 ( 0.000 0.000 0.000) 0.000 3.609 ( 0.000 0.000 0.000) 0.000 4.156 ( 0.000 0.000 0.000) 0.000 4.156 ( 0.000 0.000 0.000) 0.000 4.392 ( 0.000 0.000 0.000) 0.000 4.543 ( 0.000 0.000 0.000) 0.000 5.264 ( 0.000 0.000 0.000) 0.000 5.264 ( 0.000 0.000 0.000) 0.000 6.085 ( 0.000 0.000 0.000) 0.000 6.274 ( 0.000 0.000 0.000) 0.000 6.306 ( 0.000 0.000 0.000) 0.000 6.497 ( 0.000 0.000 0.000) 0.000 6.520 ( 0.000 0.000 0.000) 0.000 6.539 ( 0.000 0.000 0.000) 0.000 6.539 ( 0.000 0.000 0.000) 0.000 6.595 ( 0.000 0.000 0.000) 0.000 6.726 ( 0.000 0.000 0.000) 0.000 6.876 ( 0.000 0.000 0.000) 0.000 6.880 ( 0.000 0.000 0.000) 0.000 7.045 ( 0.000 0.000 0.000) 0.000 7.045 ( 0.000 0.000 0.000) 0.000 7.085 ( 0.000 0.000 0.000) 0.000 7.196 ( 0.000 0.000 0.000) 0.000 7.196 ( 0.000 0.000 0.000) 0.000 7.524 ( 0.000 0.000 0.000) 0.000 7.878 ( 0.000 0.000 0.000) 0.000 8.119 ( 0.000 0.000 0.000) 0.000 8.119 ( 0.000 0.000 0.000) 0.000 8.279 ( 0.000 0.000 0.000) 0.000 8.443 ( 0.000 0.000 0.000) 0.000 8.739 ( 0.000 0.000 0.000) 0.000 8.739 ( 0.000 0.000 0.000) 0.000 15.916 ( 0.000 0.000 0.000) 0.000 15.916 ( 0.000 0.000 0.000) 0.000 16.478 ( 0.000 0.000 0.000) 0.000 16.478 ( 0.000 0.000 0.000) 0.000 16.937 ( 0.000 0.000 0.000) 0.000 16.964 ( 0.000 0.000 0.000) 0.000 16.989 ( 0.000 0.000 0.000) 0.000 16.989 ( 0.000 0.000 0.000) 0.000 17.007 ( 0.000 0.000 0.000) 0.000 17.110 ( 0.000 0.000 0.000) 0.000 17.237 ( 0.000 0.000 0.000) 0.000 17.247 ( 0.000 0.000 0.000) 0.000 17.344 ( 0.000 0.000 0.000) 0.000 17.783 ( 0.000 0.000 0.000) 0.000 17.783 ( 0.000 0.000 0.000) 0.000 19.027 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/45) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.297 ( 15.296 0.000 0.000) 15.296 0.345 ( 17.523 0.000 0.000) 17.523 0.487 ( 24.702 0.000 0.000) 24.702 1.319 ( 0.337 0.000 0.000) 0.337 1.380 ( 5.958 0.000 0.000) 5.958 1.530 ( 3.168 0.000 0.000) 3.168 1.535 ( 3.626 0.000 0.000) 3.626 1.645 ( 8.987 0.000 0.000) 8.987 1.797 ( -0.604 0.000 0.000) 0.604 2.264 ( -5.530 0.000 0.000) 5.530 2.378 ( -6.021 0.000 0.000) 6.021 2.395 ( 0.528 0.000 0.000) 0.528 2.507 ( 0.063 0.000 0.000) 0.063 2.549 ( 3.272 0.000 0.000) 3.272 2.712 ( -6.809 0.000 0.000) 6.809 2.870 ( -2.864 0.000 0.000) 2.864 3.415 ( -0.743 0.000 0.000) 0.743 3.434 ( 0.949 0.000 0.000) 0.949 3.458 ( 1.137 0.000 0.000) 1.137 3.573 ( -3.629 0.000 0.000) 3.629 4.048 ( -19.736 0.000 0.000) 19.736 4.117 ( -2.881 0.000 0.000) 2.881 4.501 ( 9.928 0.000 0.000) 9.928 4.825 ( 17.285 0.000 0.000) 17.285 5.247 ( -1.507 0.000 0.000) 1.507 5.255 ( -0.796 0.000 0.000) 0.796 6.018 ( -6.292 0.000 0.000) 6.292 6.226 ( -6.110 0.000 0.000) 6.110 6.251 ( -2.181 0.000 0.000) 2.181 6.289 ( -12.882 0.000 0.000) 12.882 6.493 ( -0.518 0.000 0.000) 0.518 6.630 ( 3.833 0.000 0.000) 3.833 6.635 ( 7.383 0.000 0.000) 7.383 6.693 ( -3.004 0.000 0.000) 3.004 6.750 ( 10.793 0.000 0.000) 10.793 6.817 ( -5.824 0.000 0.000) 5.824 6.857 ( -2.047 0.000 0.000) 2.047 7.083 ( 3.351 0.000 0.000) 3.351 7.121 ( 2.527 0.000 0.000) 2.527 7.121 ( 3.494 0.000 0.000) 3.494 7.222 ( 2.346 0.000 0.000) 2.346 7.405 ( 0.826 0.000 0.000) 0.826 7.522 ( -0.088 0.000 0.000) 0.088 7.885 ( 0.720 0.000 0.000) 0.720 8.146 ( 2.657 0.000 0.000) 2.657 8.189 ( 2.804 0.000 0.000) 2.804 8.246 ( -3.380 0.000 0.000) 3.380 8.422 ( -2.132 0.000 0.000) 2.132 8.749 ( 0.940 0.000 0.000) 0.940 9.067 ( -3.033 0.000 0.000) 3.033 15.929 ( 1.419 0.000 0.000) 1.419 15.933 ( 1.686 0.000 0.000) 1.686 16.424 ( -4.773 0.000 0.000) 4.773 16.457 ( -2.158 0.000 0.000) 2.158 16.947 ( 1.031 0.000 0.000) 1.031 16.951 ( -2.955 0.000 0.000) 2.955 16.983 ( -2.129 0.000 0.000) 2.129 17.045 ( 7.534 0.000 0.000) 7.534 17.168 ( 4.907 0.000 0.000) 4.907 17.238 ( 0.091 0.000 0.000) 0.091 17.249 ( 0.201 0.000 0.000) 0.201 17.327 ( -1.639 0.000 0.000) 1.639 17.489 ( 0.098 0.000 0.000) 0.098 17.789 ( 0.455 0.000 0.000) 0.455 18.417 ( 0.531 0.000 0.000) 0.531 18.951 ( -7.672 0.000 0.000) 7.672 ======================= Grid point 2 (3/45) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( 14.827 0.000 0.000) 14.827 0.669 ( 15.800 0.000 0.000) 15.800 0.944 ( 22.270 0.000 0.000) 22.270 1.340 ( 1.824 0.000 0.000) 1.824 1.523 ( 7.556 0.000 0.000) 7.556 1.614 ( 5.360 0.000 0.000) 5.360 1.632 ( 6.122 0.000 0.000) 6.122 1.793 ( 1.070 0.000 0.000) 1.070 1.856 ( 11.789 0.000 0.000) 11.789 2.115 ( -9.414 0.000 0.000) 9.414 2.239 ( -7.880 0.000 0.000) 7.880 2.412 ( 1.273 0.000 0.000) 1.273 2.500 ( -1.032 0.000 0.000) 1.032 2.555 ( -8.928 0.000 0.000) 8.928 2.628 ( 5.050 0.000 0.000) 5.050 2.791 ( -5.109 0.000 0.000) 5.109 3.395 ( -1.206 0.000 0.000) 1.206 3.443 ( -0.410 0.000 0.000) 0.410 3.468 ( -0.289 0.000 0.000) 0.289 3.476 ( -6.065 0.000 0.000) 6.065 3.666 ( -19.486 0.000 0.000) 19.486 4.067 ( -2.240 0.000 0.000) 2.240 4.738 ( 14.016 0.000 0.000) 14.016 5.136 ( 14.591 0.000 0.000) 14.591 5.221 ( -0.738 0.000 0.000) 0.738 5.238 ( -0.833 0.000 0.000) 0.833 5.870 ( -8.407 0.000 0.000) 8.407 6.034 ( -13.316 0.000 0.000) 13.316 6.111 ( -5.471 0.000 0.000) 5.471 6.199 ( -2.948 0.000 0.000) 2.948 6.471 ( -2.062 0.000 0.000) 2.062 6.631 ( -2.809 0.000 0.000) 2.809 6.666 ( -9.363 0.000 0.000) 9.363 6.720 ( 5.470 0.000 0.000) 5.470 6.792 ( 7.948 0.000 0.000) 7.948 6.810 ( -2.625 0.000 0.000) 2.625 6.944 ( 9.247 0.000 0.000) 9.247 7.155 ( 3.761 0.000 0.000) 3.761 7.175 ( 2.785 0.000 0.000) 2.785 7.207 ( 4.925 0.000 0.000) 4.925 7.273 ( 2.605 0.000 0.000) 2.605 7.425 ( 1.125 0.000 0.000) 1.125 7.525 ( 0.525 0.000 0.000) 0.525 7.906 ( 1.567 0.000 0.000) 1.567 8.152 ( -6.239 0.000 0.000) 6.239 8.215 ( 4.207 0.000 0.000) 4.207 8.268 ( 5.223 0.000 0.000) 5.223 8.362 ( -3.940 0.000 0.000) 3.940 8.770 ( 1.045 0.000 0.000) 1.045 8.982 ( -5.660 0.000 0.000) 5.660 15.970 ( 2.722 0.000 0.000) 2.722 15.974 ( 2.326 0.000 0.000) 2.326 16.324 ( -5.007 0.000 0.000) 5.007 16.398 ( -3.798 0.000 0.000) 3.798 16.890 ( -3.254 0.000 0.000) 3.254 16.941 ( -1.863 0.000 0.000) 1.863 16.976 ( 1.978 0.000 0.000) 1.978 17.225 ( 10.611 0.000 0.000) 10.611 17.240 ( 0.058 0.000 0.000) 0.058 17.254 ( 0.331 0.000 0.000) 0.331 17.276 ( 5.998 0.000 0.000) 5.998 17.283 ( -2.830 0.000 0.000) 2.830 17.492 ( 0.119 0.000 0.000) 0.119 17.792 ( -0.271 0.000 0.000) 0.271 18.430 ( 0.769 0.000 0.000) 0.769 18.746 ( -12.946 0.000 0.000) 12.946 ======================= Grid point 3 (4/45) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( 12.909 0.000 0.000) 12.909 0.944 ( 12.283 0.000 0.000) 12.283 1.330 ( 17.085 0.000 0.000) 17.085 1.385 ( 2.669 0.000 0.000) 2.669 1.598 ( -0.304 0.000 0.000) 0.304 1.727 ( 6.008 0.000 0.000) 6.008 1.758 ( 6.403 0.000 0.000) 6.403 1.897 ( 9.894 0.000 0.000) 9.894 1.924 ( -9.674 0.000 0.000) 9.674 2.022 ( 0.069 0.000 0.000) 0.069 2.129 ( 1.446 0.000 0.000) 1.446 2.381 ( -8.768 0.000 0.000) 8.768 2.448 ( 2.629 0.000 0.000) 2.629 2.453 ( -4.147 0.000 0.000) 4.147 2.682 ( -5.820 0.000 0.000) 5.820 2.749 ( 7.354 0.000 0.000) 7.354 3.309 ( -16.894 0.000 0.000) 16.894 3.350 ( -5.370 0.000 0.000) 5.370 3.377 ( -1.591 0.000 0.000) 1.591 3.406 ( -3.448 0.000 0.000) 3.448 3.450 ( -1.395 0.000 0.000) 1.395 4.032 ( -1.303 0.000 0.000) 1.303 5.023 ( 14.933 0.000 0.000) 14.933 5.226 ( -0.420 0.000 0.000) 0.420 5.234 ( 2.377 0.000 0.000) 2.377 5.377 ( 10.114 0.000 0.000) 10.114 5.705 ( -8.662 0.000 0.000) 8.662 5.782 ( -12.459 0.000 0.000) 12.459 6.022 ( -3.589 0.000 0.000) 3.589 6.149 ( -1.907 0.000 0.000) 1.907 6.413 ( -3.507 0.000 0.000) 3.507 6.476 ( -9.643 0.000 0.000) 9.643 6.599 ( -0.581 0.000 0.000) 0.581 6.761 ( -2.311 0.000 0.000) 2.311 6.829 ( 5.516 0.000 0.000) 5.516 6.922 ( 4.996 0.000 0.000) 4.996 7.100 ( 6.576 0.000 0.000) 6.576 7.220 ( 2.904 0.000 0.000) 2.904 7.222 ( 1.986 0.000 0.000) 1.986 7.296 ( 3.986 0.000 0.000) 3.986 7.313 ( 1.378 0.000 0.000) 1.378 7.445 ( 0.877 0.000 0.000) 0.877 7.553 ( 2.733 0.000 0.000) 2.733 7.947 ( 2.643 0.000 0.000) 2.643 8.013 ( -7.914 0.000 0.000) 7.914 8.275 ( -4.952 0.000 0.000) 4.952 8.296 ( 3.829 0.000 0.000) 3.829 8.387 ( 7.062 0.000 0.000) 7.062 8.785 ( 0.516 0.000 0.000) 0.516 8.854 ( -7.521 0.000 0.000) 7.521 16.015 ( 1.813 0.000 0.000) 1.813 16.033 ( 3.755 0.000 0.000) 3.755 16.241 ( -3.411 0.000 0.000) 3.411 16.315 ( -4.654 0.000 0.000) 4.654 16.833 ( -2.444 0.000 0.000) 2.444 16.915 ( -0.918 0.000 0.000) 0.918 17.022 ( 2.745 0.000 0.000) 2.745 17.222 ( -3.433 0.000 0.000) 3.433 17.241 ( 0.030 0.000 0.000) 0.030 17.260 ( 0.263 0.000 0.000) 0.263 17.390 ( 5.524 0.000 0.000) 5.524 17.442 ( 11.438 0.000 0.000) 11.438 17.494 ( 0.086 0.000 0.000) 0.086 17.775 ( -1.455 0.000 0.000) 1.455 18.444 ( 0.636 0.000 0.000) 0.636 18.475 ( -14.326 0.000 0.000) 14.326 ======================= Grid point 4 (5/45) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( 6.285 0.000 0.000) 6.285 1.123 ( 5.440 0.000 0.000) 5.440 1.430 ( 1.547 0.000 0.000) 1.547 1.563 ( -1.905 0.000 0.000) 1.905 1.571 ( 6.903 0.000 0.000) 6.903 1.765 ( -4.603 0.000 0.000) 4.603 1.836 ( 3.305 0.000 0.000) 3.305 1.856 ( 3.052 0.000 0.000) 3.052 1.945 ( -3.221 0.000 0.000) 3.221 2.117 ( 11.465 0.000 0.000) 11.465 2.212 ( 2.864 0.000 0.000) 2.864 2.239 ( -4.891 0.000 0.000) 4.891 2.331 ( -8.395 0.000 0.000) 8.395 2.513 ( 3.796 0.000 0.000) 3.796 2.584 ( -4.035 0.000 0.000) 4.035 2.886 ( 5.301 0.000 0.000) 5.301 3.048 ( -8.518 0.000 0.000) 8.518 3.267 ( -2.415 0.000 0.000) 2.415 3.327 ( -3.552 0.000 0.000) 3.552 3.360 ( -0.436 0.000 0.000) 0.436 3.426 ( -0.769 0.000 0.000) 0.769 4.016 ( -0.416 0.000 0.000) 0.416 5.221 ( -0.098 0.000 0.000) 0.098 5.299 ( 13.253 0.000 0.000) 13.253 5.308 ( 4.332 0.000 0.000) 4.332 5.515 ( 3.769 0.000 0.000) 3.769 5.526 ( -10.250 0.000 0.000) 10.250 5.574 ( -7.951 0.000 0.000) 7.951 5.975 ( -1.245 0.000 0.000) 1.245 6.131 ( -0.048 0.000 0.000) 0.048 6.325 ( -4.893 0.000 0.000) 4.893 6.357 ( -1.748 0.000 0.000) 1.748 6.598 ( 0.138 0.000 0.000) 0.138 6.727 ( -1.014 0.000 0.000) 1.014 6.919 ( 3.341 0.000 0.000) 3.341 6.973 ( 0.443 0.000 0.000) 0.443 7.189 ( 2.445 0.000 0.000) 2.445 7.249 ( 0.716 0.000 0.000) 0.716 7.262 ( 1.225 0.000 0.000) 1.225 7.327 ( 0.239 0.000 0.000) 0.239 7.350 ( 1.470 0.000 0.000) 1.470 7.457 ( 0.321 0.000 0.000) 0.321 7.629 ( 4.209 0.000 0.000) 4.209 7.866 ( -6.108 0.000 0.000) 6.108 8.002 ( 2.521 0.000 0.000) 2.521 8.186 ( -3.480 0.000 0.000) 3.480 8.350 ( 1.557 0.000 0.000) 1.557 8.536 ( 8.146 0.000 0.000) 8.146 8.698 ( -8.344 0.000 0.000) 8.344 8.790 ( 0.087 0.000 0.000) 0.087 16.040 ( 0.673 0.000 0.000) 0.673 16.109 ( 3.764 0.000 0.000) 3.764 16.196 ( -1.205 0.000 0.000) 1.205 16.226 ( -4.108 0.000 0.000) 4.108 16.800 ( -0.869 0.000 0.000) 0.869 16.904 ( -0.262 0.000 0.000) 0.262 17.079 ( 2.988 0.000 0.000) 2.988 17.155 ( -3.247 0.000 0.000) 3.247 17.241 ( 0.010 0.000 0.000) 0.010 17.264 ( 0.094 0.000 0.000) 0.094 17.475 ( 2.668 0.000 0.000) 2.668 17.495 ( 0.031 0.000 0.000) 0.031 17.639 ( 7.405 0.000 0.000) 7.405 17.745 ( -1.217 0.000 0.000) 1.217 18.235 ( -8.663 0.000 0.000) 8.663 18.453 ( 0.242 0.000 0.000) 0.242 ======================= Grid point 10 (6/45) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.427 ( 10.691 10.691 0.000) 15.119 0.479 ( 11.738 11.738 0.000) 16.600 0.675 ( 16.856 16.856 0.000) 23.838 1.248 ( -1.781 -1.781 0.000) 2.519 1.517 ( 0.789 0.789 0.000) 1.116 1.533 ( 9.152 9.152 0.000) 12.943 1.609 ( 5.415 5.415 0.000) 7.658 1.695 ( 5.783 5.783 0.000) 8.179 1.789 ( -0.685 -0.685 0.000) 0.968 2.208 ( -5.386 -5.386 0.000) 7.616 2.312 ( -5.572 -5.572 0.000) 7.880 2.382 ( -1.013 -1.013 0.000) 1.432 2.545 ( 1.418 1.418 0.000) 2.005 2.554 ( 2.018 2.018 0.000) 2.854 2.713 ( -3.668 -3.668 0.000) 5.187 2.782 ( -4.635 -4.635 0.000) 6.554 3.399 ( -1.349 -1.349 0.000) 1.908 3.448 ( 0.986 0.986 0.000) 1.394 3.471 ( 0.388 0.388 0.000) 0.548 3.542 ( -3.021 -3.021 0.000) 4.272 3.817 ( -9.685 -9.685 0.000) 13.696 4.212 ( -5.150 -5.150 0.000) 7.283 4.574 ( 6.441 6.441 0.000) 9.108 4.933 ( 13.234 13.234 0.000) 18.716 5.235 ( -0.750 -0.750 0.000) 1.060 5.253 ( -0.526 -0.526 0.000) 0.744 5.963 ( -5.252 -5.252 0.000) 7.428 6.183 ( -3.699 -3.699 0.000) 5.231 6.225 ( -7.032 -7.032 0.000) 9.945 6.256 ( -0.722 -0.722 0.000) 1.020 6.489 ( -0.557 -0.557 0.000) 0.787 6.640 ( 2.799 2.799 0.000) 3.958 6.650 ( 2.425 2.425 0.000) 3.429 6.674 ( -1.745 -1.745 0.000) 2.468 6.767 ( -4.942 -4.942 0.000) 6.989 6.855 ( -0.496 -0.496 0.000) 0.701 6.858 ( 8.119 8.119 0.000) 11.482 7.080 ( 0.506 0.506 0.000) 0.716 7.110 ( 0.576 0.576 0.000) 0.815 7.151 ( 2.821 2.821 0.000) 3.989 7.253 ( 2.462 2.462 0.000) 3.482 7.434 ( 1.748 1.748 0.000) 2.471 7.524 ( 0.163 0.163 0.000) 0.231 7.889 ( 0.413 0.413 0.000) 0.584 8.172 ( 2.574 2.574 0.000) 3.641 8.217 ( -2.985 -2.985 0.000) 4.222 8.218 ( 2.471 2.471 0.000) 3.494 8.403 ( -1.926 -1.926 0.000) 2.724 8.746 ( 0.092 0.092 0.000) 0.131 9.038 ( -2.903 -2.903 0.000) 4.106 15.926 ( 0.518 0.518 0.000) 0.733 15.965 ( 2.305 2.305 0.000) 3.259 16.348 ( -5.013 -5.013 0.000) 7.089 16.487 ( 0.546 0.546 0.000) 0.772 16.923 ( -1.284 -1.284 0.000) 1.816 16.972 ( -0.498 -0.498 0.000) 0.704 17.030 ( 1.666 1.666 0.000) 2.357 17.073 ( 2.727 2.727 0.000) 3.856 17.115 ( 0.068 0.068 0.000) 0.097 17.239 ( 0.092 0.092 0.000) 0.130 17.273 ( 2.523 2.523 0.000) 3.568 17.314 ( -1.337 -1.337 0.000) 1.890 17.490 ( 0.032 0.032 0.000) 0.045 17.770 ( -0.942 -0.942 0.000) 1.332 18.453 ( 2.018 2.018 0.000) 2.854 18.878 ( -7.336 -7.336 0.000) 10.374 ======================= Grid point 11 (7/45) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( 13.218 6.461 0.000) 14.712 0.732 ( 13.479 6.098 0.000) 14.794 1.035 ( 18.828 9.230 0.000) 20.969 1.266 ( 3.238 -3.427 0.000) 4.714 1.560 ( 3.550 -1.551 0.000) 3.874 1.655 ( 2.906 8.726 0.000) 9.197 1.734 ( 7.261 6.593 0.000) 9.808 1.785 ( 1.101 -0.418 0.000) 1.178 1.869 ( 10.504 1.221 0.000) 10.575 2.070 ( -8.454 -4.589 0.000) 9.619 2.195 ( -5.685 -3.607 0.000) 6.733 2.351 ( -2.487 -4.878 0.000) 5.476 2.543 ( -0.884 3.867 0.000) 3.967 2.584 ( -6.812 0.616 0.000) 6.839 2.630 ( 4.951 0.146 0.000) 4.953 2.719 ( -3.678 -5.211 0.000) 6.379 3.363 ( -2.553 -3.058 0.000) 3.984 3.431 ( -6.181 -6.158 0.000) 8.725 3.449 ( -2.264 0.678 0.000) 2.363 3.477 ( -2.111 -0.177 0.000) 2.118 3.649 ( -7.036 2.372 0.000) 7.425 4.070 ( -6.754 -2.577 0.000) 7.229 4.753 ( 11.650 1.958 0.000) 11.814 5.217 ( 14.122 8.120 0.000) 16.290 5.229 ( 0.123 0.895 0.000) 0.904 5.239 ( -0.521 -0.017 0.000) 0.521 5.838 ( -7.127 -3.045 0.000) 7.751 6.038 ( -11.088 0.036 0.000) 11.088 6.110 ( -3.930 -0.285 0.000) 3.940 6.220 ( -2.595 1.465 0.000) 2.980 6.466 ( -1.960 -0.456 0.000) 2.012 6.631 ( -5.429 -1.030 0.000) 5.526 6.648 ( -3.840 -0.667 0.000) 3.898 6.709 ( 4.334 -0.725 0.000) 4.394 6.750 ( 6.897 -2.455 0.000) 7.321 6.831 ( -1.958 1.811 0.000) 2.667 7.014 ( 7.463 5.515 0.000) 9.280 7.111 ( 2.258 -3.384 0.000) 4.068 7.145 ( 2.633 -1.955 0.000) 3.280 7.215 ( 3.480 0.674 0.000) 3.544 7.298 ( 1.971 1.806 0.000) 2.673 7.463 ( 1.319 2.814 0.000) 3.108 7.533 ( 1.014 0.892 0.000) 1.351 7.898 ( 0.424 -0.958 0.000) 1.048 8.137 ( -4.903 -1.333 0.000) 5.081 8.238 ( 3.944 2.256 0.000) 4.544 8.281 ( 4.199 1.198 0.000) 4.367 8.349 ( -3.537 -1.325 0.000) 3.777 8.752 ( 0.284 -1.559 0.000) 1.585 8.959 ( -5.134 -2.335 0.000) 5.640 15.949 ( 1.792 -0.518 0.000) 1.866 16.015 ( 2.789 2.614 0.000) 3.823 16.253 ( -4.647 -4.684 0.000) 6.598 16.467 ( -2.437 4.296 0.000) 4.939 16.879 ( -2.895 -1.542 0.000) 3.280 16.967 ( -1.116 2.476 0.000) 2.716 17.004 ( -0.224 3.038 0.000) 3.046 17.136 ( 3.239 -4.477 0.000) 5.526 17.204 ( 4.926 -5.620 0.000) 7.473 17.242 ( 0.212 -0.095 0.000) 0.232 17.285 ( -0.761 -0.705 0.000) 1.037 17.352 ( 5.824 5.794 0.000) 8.216 17.491 ( 0.062 -0.115 0.000) 0.131 17.752 ( -1.241 -3.244 0.000) 3.473 18.482 ( 1.059 4.008 0.000) 4.145 18.682 ( -12.411 -6.466 0.000) 13.994 ======================= Grid point 12 (8/45) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( 13.028 4.963 0.000) 13.941 0.975 ( 11.077 3.020 0.000) 11.482 1.352 ( 12.553 2.307 0.000) 12.763 1.354 ( 5.321 -1.658 0.000) 5.573 1.643 ( 4.409 -3.009 0.000) 5.338 1.645 ( -2.887 3.057 0.000) 4.205 1.820 ( 0.097 -5.328 0.000) 5.329 1.864 ( 3.044 4.357 0.000) 5.315 1.925 ( -2.582 1.515 0.000) 2.994 2.036 ( 6.628 0.086 0.000) 6.628 2.149 ( 2.078 1.140 0.000) 2.370 2.282 ( -4.306 -6.988 0.000) 8.208 2.487 ( -3.050 -0.492 0.000) 3.090 2.501 ( -3.735 4.246 0.000) 5.655 2.637 ( -4.420 -2.068 0.000) 4.880 2.749 ( 7.144 0.451 0.000) 7.158 3.221 ( -13.381 -6.635 0.000) 14.936 3.298 ( -3.841 -3.622 0.000) 5.280 3.390 ( -2.392 1.512 0.000) 2.830 3.445 ( -2.419 2.120 0.000) 3.217 3.571 ( -2.116 9.426 0.000) 9.660 3.975 ( -3.274 -6.082 0.000) 6.908 5.000 ( 13.304 -1.569 0.000) 13.396 5.222 ( -0.356 -0.109 0.000) 0.372 5.264 ( 2.851 2.611 0.000) 3.866 5.443 ( 8.303 5.036 0.000) 9.710 5.705 ( -6.016 0.593 0.000) 6.045 5.817 ( -11.243 3.388 0.000) 11.743 6.043 ( -2.880 2.042 0.000) 3.530 6.172 ( -1.874 1.862 0.000) 2.642 6.400 ( -5.730 -0.185 0.000) 5.733 6.496 ( -5.193 1.352 0.000) 5.366 6.627 ( -0.229 2.699 0.000) 2.709 6.788 ( -2.173 2.710 0.000) 3.474 6.803 ( 5.049 -2.468 0.000) 5.619 6.879 ( 5.693 -3.652 0.000) 6.764 7.131 ( 4.486 2.605 0.000) 5.187 7.157 ( 2.306 -5.132 0.000) 5.626 7.196 ( 2.318 -2.490 0.000) 3.402 7.278 ( 2.834 -1.801 0.000) 3.358 7.325 ( 0.807 0.877 0.000) 1.192 7.485 ( 0.886 3.003 0.000) 3.131 7.568 ( 2.675 1.335 0.000) 2.990 7.889 ( -2.130 -4.561 0.000) 5.034 8.053 ( -2.772 2.821 0.000) 3.955 8.271 ( -4.338 -0.344 0.000) 4.352 8.309 ( 3.121 1.150 0.000) 3.326 8.385 ( 6.417 -0.277 0.000) 6.423 8.747 ( -1.253 -3.266 0.000) 3.498 8.849 ( -5.604 -0.810 0.000) 5.662 15.991 ( 2.384 -1.303 0.000) 2.717 16.066 ( 2.310 2.189 0.000) 3.182 16.175 ( -3.240 -3.883 0.000) 5.057 16.406 ( -3.503 6.415 0.000) 7.309 16.827 ( -2.269 -0.708 0.000) 2.377 16.936 ( -1.385 2.283 0.000) 2.670 17.031 ( 2.278 0.840 0.000) 2.428 17.183 ( 1.601 -5.232 0.000) 5.471 17.205 ( -2.741 -1.773 0.000) 3.264 17.248 ( 0.375 -0.554 0.000) 0.669 17.355 ( 5.743 -3.226 0.000) 6.587 17.492 ( 0.093 -0.238 0.000) 0.256 17.497 ( 8.837 4.353 0.000) 9.851 17.717 ( -2.353 -5.062 0.000) 5.582 18.422 ( -13.784 -5.379 0.000) 14.796 18.498 ( 0.626 4.571 0.000) 4.614 ======================= Grid point 13 (9/45) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( 4.851 1.453 0.000) 5.064 1.138 ( 7.949 6.968 0.000) 10.570 1.453 ( 4.258 2.220 0.000) 4.802 1.465 ( -0.403 -7.991 0.000) 8.002 1.577 ( -3.336 1.360 0.000) 3.602 1.703 ( 1.917 -6.440 0.000) 6.719 1.776 ( -2.591 -10.686 0.000) 10.996 1.849 ( 0.456 5.797 0.000) 5.815 1.994 ( 2.888 7.346 0.000) 7.893 2.171 ( 5.849 -1.446 0.000) 6.025 2.211 ( 3.426 -0.038 0.000) 3.427 2.219 ( -1.459 -1.683 0.000) 2.227 2.399 ( -5.983 6.772 0.000) 9.037 2.461 ( 0.067 -6.483 0.000) 6.484 2.567 ( -2.267 0.563 0.000) 2.336 2.875 ( 4.535 -0.147 0.000) 4.538 2.997 ( -7.699 -4.352 0.000) 8.844 3.238 ( -1.808 -1.865 0.000) 2.598 3.363 ( -0.483 2.560 0.000) 2.606 3.389 ( -2.521 2.753 0.000) 3.733 3.544 ( -0.751 10.236 0.000) 10.263 3.936 ( -0.941 -7.993 0.000) 8.049 5.219 ( -0.034 -0.203 0.000) 0.206 5.245 ( 11.303 -4.088 0.000) 12.020 5.336 ( 3.700 2.610 0.000) 4.528 5.458 ( -6.437 -2.945 0.000) 7.078 5.630 ( -6.836 5.747 0.000) 8.931 5.668 ( 1.568 9.584 0.000) 9.711 6.004 ( -1.062 2.932 0.000) 3.119 6.169 ( 2.088 2.147 0.000) 2.995 6.263 ( -6.787 -0.404 0.000) 6.799 6.445 ( -0.980 4.784 0.000) 4.883 6.629 ( 0.178 3.151 0.000) 3.156 6.755 ( -1.014 2.891 0.000) 3.063 6.887 ( 3.043 -3.220 0.000) 4.430 6.947 ( 1.152 -2.604 0.000) 2.847 7.190 ( 1.672 -0.054 0.000) 1.673 7.192 ( 1.150 -5.874 0.000) 5.985 7.225 ( 0.686 -2.266 0.000) 2.368 7.318 ( 1.117 -3.098 0.000) 3.293 7.333 ( 0.149 0.416 0.000) 0.442 7.496 ( 0.310 2.938 0.000) 2.954 7.630 ( 2.996 0.006 0.000) 2.996 7.816 ( -3.908 -4.310 0.000) 5.818 8.045 ( 0.966 3.594 0.000) 3.721 8.196 ( -2.821 0.909 0.000) 2.964 8.352 ( 1.239 0.015 0.000) 1.239 8.520 ( 7.397 -1.488 0.000) 7.545 8.666 ( -6.779 -2.951 0.000) 7.393 8.788 ( -0.861 -0.457 0.000) 0.974 16.035 ( 1.865 -0.797 0.000) 2.028 16.087 ( -0.593 -2.823 0.000) 2.885 16.141 ( -0.096 -0.127 0.000) 0.159 16.348 ( -1.949 7.721 0.000) 7.963 16.797 ( -0.803 -0.280 0.000) 0.851 16.918 ( -0.456 1.366 0.000) 1.440 17.082 ( 2.804 0.224 0.000) 2.813 17.146 ( -3.053 -0.823 0.000) 3.162 17.201 ( 0.386 -3.835 0.000) 3.854 17.254 ( 0.216 -0.923 0.000) 0.948 17.447 ( 2.956 -2.402 0.000) 3.809 17.496 ( 0.369 -0.256 0.000) 0.449 17.662 ( 6.628 2.052 0.000) 6.939 17.670 ( -1.997 -6.860 0.000) 7.144 18.189 ( -8.456 -4.554 0.000) 9.605 18.506 ( 0.215 4.655 0.000) 4.660 ======================= Grid point 20 (10/45) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( 8.792 8.792 0.000) 12.434 0.882 ( 8.789 8.789 0.000) 12.429 1.251 ( 10.915 10.915 0.000) 15.436 1.261 ( 2.876 2.876 0.000) 4.067 1.578 ( 4.002 4.002 0.000) 5.660 1.708 ( -2.589 -2.589 0.000) 3.661 1.825 ( 1.201 1.201 0.000) 1.698 1.870 ( 6.678 6.678 0.000) 9.444 1.914 ( 4.738 4.738 0.000) 6.700 1.954 ( -6.119 -6.119 0.000) 8.654 2.142 ( -1.051 -1.051 0.000) 1.487 2.246 ( -5.695 -5.695 0.000) 8.053 2.516 ( -6.146 -6.146 0.000) 8.692 2.595 ( -0.891 -0.891 0.000) 1.261 2.669 ( 6.027 6.027 0.000) 8.524 2.673 ( -0.542 -0.542 0.000) 0.766 3.276 ( -8.897 -8.897 0.000) 12.582 3.295 ( -3.556 -3.556 0.000) 5.029 3.453 ( -0.865 -0.865 0.000) 1.223 3.474 ( 0.281 0.281 0.000) 0.397 3.721 ( 3.211 3.211 0.000) 4.541 3.950 ( -8.319 -8.319 0.000) 11.764 4.831 ( 6.236 6.236 0.000) 8.819 5.230 ( -0.568 -0.568 0.000) 0.804 5.265 ( 2.599 2.599 0.000) 3.676 5.401 ( 9.060 9.060 0.000) 12.813 5.771 ( -3.096 -3.096 0.000) 4.379 6.008 ( -3.766 -3.766 0.000) 5.326 6.103 ( -0.214 -0.214 0.000) 0.303 6.229 ( -0.777 -0.777 0.000) 1.099 6.457 ( -0.327 -0.327 0.000) 0.462 6.573 ( -3.880 -3.880 0.000) 5.487 6.665 ( 1.455 1.455 0.000) 2.058 6.705 ( 0.654 0.654 0.000) 0.925 6.743 ( 1.956 1.956 0.000) 2.766 6.862 ( 0.888 0.888 0.000) 1.255 7.063 ( -1.341 -1.341 0.000) 1.896 7.120 ( 4.911 4.911 0.000) 6.946 7.122 ( 0.005 0.005 0.000) 0.007 7.223 ( 0.100 0.100 0.000) 0.141 7.326 ( 0.964 0.964 0.000) 1.363 7.510 ( 1.863 1.863 0.000) 2.635 7.559 ( 1.722 1.722 0.000) 2.436 7.862 ( -2.914 -2.914 0.000) 4.121 8.112 ( -0.941 -0.941 0.000) 1.331 8.296 ( 3.473 3.473 0.000) 4.912 8.307 ( 1.520 1.520 0.000) 2.150 8.313 ( -2.403 -2.403 0.000) 3.399 8.719 ( -1.731 -1.731 0.000) 2.449 8.897 ( -3.930 -3.930 0.000) 5.558 15.951 ( 0.656 0.656 0.000) 0.927 16.068 ( 2.754 2.754 0.000) 3.895 16.169 ( -3.841 -3.841 0.000) 5.432 16.529 ( 1.791 1.791 0.000) 2.532 16.842 ( -1.962 -1.962 0.000) 2.775 17.006 ( 1.655 1.655 0.000) 2.341 17.075 ( -1.483 -1.483 0.000) 2.098 17.090 ( -1.621 -1.621 0.000) 2.292 17.095 ( 1.443 1.443 0.000) 2.041 17.239 ( -0.224 -0.224 0.000) 0.317 17.266 ( -0.804 -0.804 0.000) 1.137 17.464 ( 5.877 5.877 0.000) 8.312 17.488 ( -0.186 -0.186 0.000) 0.263 17.686 ( -3.557 -3.557 0.000) 5.030 18.509 ( -10.980 -10.980 0.000) 15.529 18.548 ( 2.641 2.641 0.000) 3.735 ======================= Grid point 21 (11/45) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.998 ( 10.148 2.315 0.000) 10.409 1.052 ( 8.381 4.819 0.000) 9.667 1.362 ( 7.045 2.876 0.000) 7.609 1.387 ( 2.960 0.051 0.000) 2.961 1.633 ( -4.547 -4.692 0.000) 6.534 1.676 ( 1.005 7.091 0.000) 7.162 1.775 ( -4.906 0.953 0.000) 4.998 1.863 ( 2.893 -1.445 0.000) 3.234 2.024 ( 5.559 -0.985 0.000) 5.646 2.029 ( 7.420 6.648 0.000) 9.962 2.148 ( -3.500 -6.314 0.000) 7.220 2.153 ( 1.507 -0.465 0.000) 1.577 2.400 ( -5.518 -6.258 0.000) 8.343 2.540 ( -4.126 -1.941 0.000) 4.560 2.653 ( -1.773 2.146 0.000) 2.784 2.816 ( 8.010 7.317 0.000) 10.849 3.087 ( -10.617 -7.063 0.000) 12.752 3.237 ( -2.269 -2.489 0.000) 3.368 3.429 ( -1.260 2.290 0.000) 2.614 3.473 ( -0.641 0.880 0.000) 1.089 3.752 ( -0.019 7.412 0.000) 7.412 3.807 ( -5.378 -9.561 0.000) 10.969 4.986 ( 9.311 0.398 0.000) 9.320 5.219 ( -0.445 -0.277 0.000) 0.524 5.328 ( 3.720 3.790 0.000) 5.310 5.484 ( -1.789 -1.871 0.000) 2.589 5.770 ( 3.780 6.348 0.000) 7.388 5.901 ( -6.601 4.792 0.000) 8.157 6.097 ( -0.518 3.388 0.000) 3.428 6.196 ( -2.210 0.352 0.000) 2.238 6.434 ( -2.977 3.677 0.000) 4.731 6.518 ( -0.733 0.912 0.000) 1.170 6.693 ( 1.321 3.821 0.000) 4.043 6.744 ( 3.082 -3.372 0.000) 4.568 6.810 ( 4.337 -2.917 0.000) 5.227 6.858 ( -0.984 4.223 0.000) 4.336 7.054 ( 0.258 -4.951 0.000) 4.957 7.145 ( 1.885 -2.493 0.000) 3.125 7.177 ( 0.572 1.637 0.000) 1.734 7.233 ( 1.207 -2.585 0.000) 2.853 7.336 ( 0.134 0.193 0.000) 0.235 7.535 ( 0.869 2.038 0.000) 2.216 7.596 ( 1.930 1.312 0.000) 2.334 7.790 ( -4.111 -5.376 0.000) 6.768 8.107 ( 0.375 2.735 0.000) 2.761 8.261 ( -2.793 -0.731 0.000) 2.887 8.325 ( 0.840 -0.035 0.000) 0.841 8.383 ( 5.027 0.571 0.000) 5.060 8.679 ( -2.794 -3.535 0.000) 4.506 8.818 ( -3.734 -2.252 0.000) 4.360 15.971 ( 1.296 -0.774 0.000) 1.510 16.097 ( -1.858 -0.468 0.000) 1.916 16.127 ( 1.485 0.362 0.000) 1.528 16.533 ( -1.087 6.434 0.000) 6.525 16.811 ( -1.202 -0.720 0.000) 1.401 16.994 ( -3.380 3.026 0.000) 4.537 17.048 ( 1.590 0.847 0.000) 1.801 17.079 ( 1.485 -4.988 0.000) 5.204 17.156 ( 0.252 -2.855 0.000) 2.866 17.233 ( -0.370 -1.035 0.000) 1.099 17.289 ( 3.986 -3.058 0.000) 5.024 17.484 ( -0.157 -0.545 0.000) 0.567 17.582 ( 6.454 4.308 0.000) 7.760 17.611 ( -4.269 -5.541 0.000) 6.995 18.279 ( -12.232 -9.046 0.000) 15.214 18.585 ( 1.219 3.908 0.000) 4.094 ======================= Grid point 22 (12/45) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.182 ( 4.220 3.291 0.000) 5.351 1.185 ( 8.372 -6.107 0.000) 10.363 1.372 ( -4.091 -0.281 0.000) 4.100 1.510 ( 7.603 3.556 0.000) 8.393 1.554 ( -2.820 -6.251 0.000) 6.857 1.635 ( -1.497 1.631 0.000) 2.213 1.660 ( -6.672 1.320 0.000) 6.801 1.946 ( 1.095 3.643 0.000) 3.804 2.112 ( 2.830 -3.947 0.000) 4.857 2.115 ( 2.890 4.484 0.000) 5.335 2.180 ( 0.998 -2.526 0.000) 2.716 2.205 ( 6.165 1.486 0.000) 6.341 2.315 ( -2.458 -6.888 0.000) 7.313 2.461 ( -3.068 -2.247 0.000) 3.803 2.603 ( -3.062 2.560 0.000) 3.991 2.903 ( -6.453 -5.200 0.000) 8.287 2.940 ( 3.844 7.259 0.000) 8.215 3.209 ( -0.707 -1.227 0.000) 1.416 3.415 ( -0.042 2.904 0.000) 2.905 3.451 ( -1.268 3.298 0.000) 3.534 3.723 ( -1.460 -11.880 0.000) 11.970 3.763 ( -0.504 9.939 0.000) 9.952 5.170 ( 8.823 -3.516 0.000) 9.498 5.214 ( -0.092 -0.302 0.000) 0.315 5.380 ( -7.038 -5.212 0.000) 8.757 5.394 ( 2.411 3.013 0.000) 3.859 5.789 ( -3.815 10.427 0.000) 11.103 5.856 ( 3.230 9.338 0.000) 9.881 6.086 ( -0.381 5.499 0.000) 5.512 6.160 ( -1.210 -0.990 0.000) 1.564 6.371 ( -2.342 8.663 0.000) 8.974 6.525 ( 0.550 3.543 0.000) 3.586 6.712 ( 0.574 5.130 0.000) 5.162 6.801 ( 2.130 -5.410 0.000) 5.814 6.838 ( -0.759 5.601 0.000) 5.652 6.879 ( 2.038 -4.338 0.000) 4.793 7.063 ( 0.396 -7.030 0.000) 7.041 7.175 ( 0.909 -2.773 0.000) 2.918 7.177 ( 0.137 -1.496 0.000) 1.502 7.244 ( -0.221 -4.208 0.000) 4.214 7.336 ( -0.019 -0.142 0.000) 0.143 7.545 ( 0.221 1.932 0.000) 1.944 7.627 ( 1.106 -0.267 0.000) 1.138 7.724 ( -2.144 -4.698 0.000) 5.164 8.120 ( 0.699 3.894 0.000) 3.956 8.215 ( -1.627 0.906 0.000) 1.862 8.336 ( 0.318 -2.038 0.000) 2.062 8.489 ( 5.711 -1.438 0.000) 5.889 8.601 ( -5.148 -3.465 0.000) 6.206 8.770 ( -1.168 -1.324 0.000) 1.766 15.995 ( 0.999 -2.630 0.000) 2.814 16.059 ( -1.357 -0.154 0.000) 1.365 16.159 ( 1.043 1.447 0.000) 1.784 16.507 ( -1.005 8.699 0.000) 8.757 16.796 ( -0.325 0.445 0.000) 0.551 16.946 ( -1.348 1.017 0.000) 1.689 17.087 ( 2.153 0.327 0.000) 2.177 17.111 ( 1.191 -5.115 0.000) 5.252 17.130 ( -2.083 -0.611 0.000) 2.171 17.226 ( -0.287 -2.116 0.000) 2.135 17.387 ( 4.883 -3.887 0.000) 6.241 17.482 ( 0.075 -1.192 0.000) 1.195 17.524 ( -4.442 -7.141 0.000) 8.410 17.706 ( 5.303 2.205 0.000) 5.743 18.070 ( -7.803 -7.368 0.000) 10.732 18.599 ( 0.343 4.424 0.000) 4.438 ======================= Grid point 30 (13/45) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( 0.151 0.151 0.000) 0.214 1.156 ( 5.698 5.698 0.000) 8.058 1.362 ( -1.981 -1.981 0.000) 2.802 1.458 ( 6.476 6.476 0.000) 9.158 1.528 ( -5.394 -5.394 0.000) 7.628 1.770 ( -0.226 -0.226 0.000) 0.319 1.782 ( -1.344 -1.344 0.000) 1.901 1.945 ( 9.887 9.887 0.000) 13.983 2.013 ( 0.242 0.242 0.000) 0.342 2.059 ( -1.174 -1.174 0.000) 1.660 2.141 ( -0.623 -0.623 0.000) 0.880 2.142 ( 4.255 4.255 0.000) 6.017 2.301 ( -2.927 -2.927 0.000) 4.139 2.451 ( -5.954 -5.954 0.000) 8.421 2.681 ( 0.307 0.307 0.000) 0.434 2.944 ( -8.008 -8.008 0.000) 11.326 2.980 ( 8.131 8.131 0.000) 11.500 3.203 ( -1.136 -1.136 0.000) 1.607 3.470 ( 1.565 1.565 0.000) 2.213 3.484 ( 0.624 0.624 0.000) 0.882 3.590 ( -9.901 -9.901 0.000) 14.002 3.892 ( 5.078 5.078 0.000) 7.182 5.022 ( 3.453 3.453 0.000) 4.883 5.213 ( -0.293 -0.293 0.000) 0.415 5.397 ( -6.259 -6.259 0.000) 8.852 5.398 ( 3.179 3.179 0.000) 4.495 5.907 ( 6.861 6.861 0.000) 9.703 5.980 ( 3.028 3.028 0.000) 4.282 6.163 ( 3.140 3.140 0.000) 4.440 6.189 ( -1.077 -1.077 0.000) 1.523 6.511 ( 2.793 2.793 0.000) 3.950 6.537 ( 1.850 1.850 0.000) 2.616 6.694 ( -1.296 -1.296 0.000) 1.833 6.764 ( 3.284 3.284 0.000) 4.645 6.777 ( -0.586 -0.586 0.000) 0.829 6.932 ( 2.662 2.662 0.000) 3.764 6.977 ( -2.863 -2.863 0.000) 4.050 7.113 ( -0.385 -0.385 0.000) 0.544 7.168 ( -2.311 -2.311 0.000) 3.269 7.198 ( -1.185 -1.185 0.000) 1.676 7.334 ( -0.308 -0.308 0.000) 0.436 7.562 ( 0.788 0.788 0.000) 1.114 7.615 ( 0.655 0.655 0.000) 0.926 7.696 ( -3.918 -3.918 0.000) 5.541 8.155 ( 2.140 2.140 0.000) 3.026 8.244 ( -0.916 -0.916 0.000) 1.295 8.304 ( -1.645 -1.645 0.000) 2.327 8.413 ( 2.274 2.274 0.000) 3.216 8.612 ( -3.489 -3.489 0.000) 4.934 8.772 ( -2.181 -2.181 0.000) 3.084 15.960 ( -0.427 -0.427 0.000) 0.604 16.073 ( -0.988 -0.988 0.000) 1.397 16.161 ( 1.902 1.902 0.000) 2.690 16.639 ( 3.994 3.994 0.000) 5.649 16.806 ( 0.295 0.295 0.000) 0.418 16.999 ( -2.650 -2.650 0.000) 3.748 17.011 ( -1.568 -1.568 0.000) 2.218 17.070 ( 0.942 0.942 0.000) 1.333 17.135 ( 0.980 0.980 0.000) 1.386 17.206 ( -1.817 -1.817 0.000) 2.569 17.254 ( 0.004 0.004 0.000) 0.006 17.473 ( -0.550 -0.550 0.000) 0.777 17.507 ( -5.311 -5.311 0.000) 7.511 17.663 ( 4.095 4.095 0.000) 5.791 18.091 ( -9.780 -9.780 0.000) 13.831 18.642 ( 2.049 2.049 0.000) 2.898 ======================= Grid point 31 (14/45) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( -0.083 -8.941 0.000) 8.941 1.256 ( 3.927 4.065 0.000) 5.652 1.327 ( -1.187 -3.819 0.000) 3.999 1.437 ( -3.423 -4.768 0.000) 5.869 1.593 ( 7.046 5.004 0.000) 8.642 1.716 ( -5.178 3.036 0.000) 6.002 1.763 ( -0.037 8.341 0.000) 8.341 1.970 ( -1.444 -0.782 0.000) 1.642 2.030 ( 0.919 -4.183 0.000) 4.283 2.133 ( -0.214 -2.081 0.000) 2.092 2.160 ( 0.311 -3.027 0.000) 3.043 2.227 ( 7.029 6.131 0.000) 9.327 2.320 ( 4.756 5.808 0.000) 7.506 2.352 ( -3.337 -7.433 0.000) 8.147 2.650 ( -3.876 1.840 0.000) 4.290 2.796 ( -5.224 -6.025 0.000) 7.975 3.094 ( 3.172 7.022 0.000) 7.705 3.189 ( -0.322 -0.782 0.000) 0.846 3.455 ( -3.583 -13.804 0.000) 14.261 3.478 ( -0.042 3.511 0.000) 3.511 3.507 ( 0.892 2.314 0.000) 2.480 3.955 ( 1.493 8.398 0.000) 8.529 5.115 ( 5.677 -1.987 0.000) 6.015 5.209 ( -0.096 -0.189 0.000) 0.212 5.265 ( -6.783 -6.322 0.000) 9.273 5.442 ( 1.192 1.827 0.000) 2.182 6.014 ( 0.710 12.261 0.000) 12.282 6.017 ( 3.961 7.110 0.000) 8.138 6.157 ( -1.847 0.444 0.000) 1.900 6.206 ( 1.093 6.415 0.000) 6.507 6.529 ( 0.208 6.808 0.000) 6.811 6.584 ( 1.585 2.566 0.000) 3.016 6.692 ( 0.549 -5.475 0.000) 5.503 6.779 ( 0.407 -6.050 0.000) 6.063 6.810 ( 1.315 4.627 0.000) 4.810 6.933 ( -0.906 -5.928 0.000) 5.996 6.964 ( 0.251 6.708 0.000) 6.713 7.125 ( 0.885 -2.156 0.000) 2.330 7.133 ( -0.829 -2.689 0.000) 2.814 7.163 ( -1.872 -4.055 0.000) 4.467 7.329 ( -0.148 -0.565 0.000) 0.584 7.570 ( 0.112 0.647 0.000) 0.657 7.620 ( -0.066 -0.408 0.000) 0.414 7.649 ( -0.965 -2.843 0.000) 3.002 8.187 ( 1.015 2.808 0.000) 2.986 8.228 ( -0.621 0.518 0.000) 0.809 8.278 ( -0.819 -3.489 0.000) 3.584 8.466 ( 3.052 -1.280 0.000) 3.309 8.542 ( -3.577 -2.269 0.000) 4.236 8.743 ( -0.778 -1.286 0.000) 1.503 15.954 ( -0.147 -1.552 0.000) 1.559 16.062 ( -0.238 0.263 0.000) 0.355 16.189 ( 0.825 1.481 0.000) 1.695 16.680 ( 0.659 8.994 0.000) 9.019 16.819 ( 0.777 1.965 0.000) 2.113 16.943 ( -2.139 -1.145 0.000) 2.426 17.018 ( 1.405 -4.110 0.000) 4.343 17.080 ( 0.240 -1.869 0.000) 1.885 17.145 ( -0.106 2.664 0.000) 2.666 17.168 ( -1.720 -4.073 0.000) 4.421 17.303 ( 4.406 -4.126 0.000) 6.037 17.404 ( -5.214 -4.735 0.000) 7.043 17.466 ( -0.214 -1.025 0.000) 1.047 17.742 ( 3.843 1.591 0.000) 4.160 17.925 ( -6.443 -7.018 0.000) 9.527 18.667 ( 0.596 2.524 0.000) 2.593 ======================= Grid point 40 (15/45) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( -3.859 -3.859 0.000) 5.457 1.267 ( -1.815 -1.815 0.000) 2.566 1.324 ( 2.614 2.614 0.000) 3.697 1.372 ( -2.196 -2.196 0.000) 3.105 1.693 ( 4.716 4.716 0.000) 6.669 1.748 ( -0.414 -0.414 0.000) 0.585 1.878 ( 3.032 3.032 0.000) 4.288 1.949 ( -0.848 -0.848 0.000) 1.199 1.968 ( -1.725 -1.725 0.000) 2.439 2.104 ( -0.779 -0.779 0.000) 1.102 2.105 ( -1.576 -1.576 0.000) 2.229 2.225 ( -4.372 -4.372 0.000) 6.184 2.413 ( 9.323 9.323 0.000) 13.185 2.425 ( 5.344 5.344 0.000) 7.558 2.658 ( -6.767 -6.767 0.000) 9.569 2.663 ( -1.802 -1.802 0.000) 2.548 3.179 ( -0.291 -0.291 0.000) 0.411 3.183 ( 2.187 2.187 0.000) 3.093 3.242 ( -6.601 -6.601 0.000) 9.335 3.536 ( 1.466 1.466 0.000) 2.073 3.538 ( 1.289 1.289 0.000) 1.824 4.070 ( 3.235 3.235 0.000) 4.574 5.102 ( 0.874 0.874 0.000) 1.236 5.156 ( -4.467 -4.467 0.000) 6.317 5.207 ( -0.044 -0.044 0.000) 0.062 5.464 ( 0.527 0.527 0.000) 0.745 6.123 ( 3.613 3.613 0.000) 5.109 6.162 ( -0.287 -0.287 0.000) 0.406 6.226 ( 7.885 7.885 0.000) 11.151 6.310 ( 3.547 3.547 0.000) 5.016 6.608 ( -2.592 -2.592 0.000) 3.665 6.616 ( 1.885 1.885 0.000) 2.665 6.621 ( 1.449 1.449 0.000) 2.049 6.656 ( -5.565 -5.565 0.000) 7.870 6.845 ( -2.643 -2.643 0.000) 3.737 6.876 ( 1.835 1.835 0.000) 2.595 7.068 ( 2.829 2.829 0.000) 4.001 7.092 ( -1.203 -1.203 0.000) 1.701 7.100 ( -1.688 -1.688 0.000) 2.387 7.100 ( -0.558 -0.558 0.000) 0.789 7.319 ( -0.328 -0.328 0.000) 0.463 7.575 ( 0.026 0.026 0.000) 0.036 7.613 ( -0.327 -0.327 0.000) 0.462 7.616 ( -0.670 -0.670 0.000) 0.948 8.224 ( -1.615 -1.615 0.000) 2.284 8.225 ( 1.084 1.084 0.000) 1.533 8.234 ( 0.082 0.082 0.000) 0.116 8.437 ( -1.149 -1.149 0.000) 1.624 8.519 ( -0.412 -0.412 0.000) 0.583 8.725 ( -0.492 -0.492 0.000) 0.696 15.935 ( -0.467 -0.467 0.000) 0.661 16.066 ( 0.128 0.128 0.000) 0.181 16.211 ( 0.657 0.657 0.000) 0.930 16.838 ( 6.096 6.096 0.000) 8.621 16.868 ( 2.605 2.605 0.000) 3.684 16.918 ( -1.250 -1.250 0.000) 1.768 16.967 ( -0.610 -0.610 0.000) 0.862 17.025 ( -2.731 -2.731 0.000) 3.863 17.071 ( -5.250 -5.250 0.000) 7.425 17.206 ( 2.437 2.437 0.000) 3.447 17.258 ( 0.122 0.122 0.000) 0.172 17.322 ( -3.809 -3.809 0.000) 5.386 17.452 ( -0.395 -0.395 0.000) 0.558 17.770 ( 1.400 1.400 0.000) 1.979 17.819 ( -3.700 -3.700 0.000) 5.233 18.698 ( 0.766 0.766 0.000) 1.084 ======================= Grid point 81 (16/45) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.323 ( -0.000 -0.000 16.368) 16.368 0.323 ( 0.000 0.000 16.368) 16.368 0.641 ( -0.000 -0.000 32.557) 32.557 1.143 ( 0.000 0.000 -11.742) 11.742 1.143 ( 0.000 0.000 -11.742) 11.742 1.577 ( 0.000 0.000 2.697) 2.697 1.704 ( 0.000 0.000 14.028) 14.028 1.704 ( 0.000 -0.000 14.028) 14.028 1.782 ( -0.000 -0.000 -2.168) 2.168 2.249 ( 0.000 0.000 -18.577) 18.577 2.271 ( 0.000 0.000 -5.100) 5.100 2.271 ( 0.000 0.000 -5.100) 5.100 2.491 ( -0.000 0.000 0.778) 0.778 2.491 ( 0.000 -0.000 0.778) 0.778 2.811 ( -0.000 -0.000 0.202) 0.202 2.811 ( 0.000 0.000 0.202) 0.202 3.443 ( 0.000 0.000 2.956) 2.956 3.443 ( 0.000 0.000 2.956) 2.956 3.587 ( 0.000 0.000 12.572) 12.572 4.024 ( -0.000 0.000 -11.588) 11.588 4.024 ( 0.000 0.000 -11.588) 11.588 4.264 ( -0.000 0.000 -5.966) 5.966 4.406 ( 0.000 -0.000 1.349) 1.349 4.527 ( -0.000 -0.000 -1.524) 1.524 5.425 ( -0.000 -0.000 14.720) 14.720 5.425 ( 0.000 0.000 14.720) 14.720 6.111 ( 0.000 -0.000 2.695) 2.695 6.293 ( -0.000 0.000 1.716) 1.716 6.314 ( 0.000 0.000 0.712) 0.712 6.418 ( 0.000 0.000 -11.690) 11.690 6.418 ( 0.000 0.000 -11.690) 11.690 6.419 ( 0.000 0.000 -6.180) 6.180 6.528 ( 0.000 0.000 1.051) 1.051 6.738 ( 0.000 0.000 1.318) 1.318 6.774 ( 0.000 0.000 6.046) 6.046 6.814 ( 0.000 0.000 -5.982) 5.982 6.860 ( 0.000 0.000 -1.558) 1.558 7.062 ( 0.000 -0.000 1.592) 1.592 7.062 ( -0.000 -0.000 1.592) 1.592 7.062 ( 0.000 0.000 -2.371) 2.371 7.184 ( 0.000 -0.000 -1.296) 1.296 7.184 ( 0.000 -0.000 -1.296) 1.296 7.579 ( -0.000 -0.000 5.040) 5.040 7.855 ( 0.000 0.000 -2.281) 2.281 8.201 ( 0.000 0.000 7.710) 7.710 8.201 ( 0.000 0.000 7.710) 7.710 8.409 ( 0.000 -0.000 0.499) 0.499 8.441 ( 0.000 0.000 -0.235) 0.235 8.693 ( 0.000 0.000 -4.644) 4.644 8.693 ( 0.000 -0.000 -4.644) 4.644 15.947 ( -0.000 -0.000 3.240) 3.240 15.947 ( 0.000 0.000 3.240) 3.240 16.368 ( 0.000 0.000 -9.025) 9.025 16.368 ( -0.000 0.000 -9.025) 9.025 16.933 ( -0.000 0.000 -0.355) 0.355 16.950 ( 0.000 0.000 -1.114) 1.114 17.035 ( 0.000 0.000 2.814) 2.814 17.122 ( -0.000 0.000 11.249) 11.249 17.122 ( 0.000 0.000 11.249) 11.249 17.133 ( 0.000 0.000 2.016) 2.016 17.231 ( 0.000 0.000 -0.642) 0.642 17.306 ( 0.000 0.000 -3.694) 3.694 17.730 ( 0.000 0.000 -5.421) 5.421 17.730 ( 0.000 0.000 -5.421) 5.421 18.777 ( -0.000 -0.000 3.174) 3.174 19.004 ( 0.000 -0.000 -2.305) 2.305 ======================= Grid point 82 (17/45) ======================= q-point: ( 0.11 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.439 ( 11.154 0.000 10.854) 15.564 0.440 ( 10.274 0.000 12.193) 15.944 0.806 ( 14.462 0.000 24.736) 28.653 1.179 ( 3.490 0.000 -10.613) 11.172 1.206 ( 6.081 0.000 -11.551) 13.054 1.573 ( 0.574 0.000 3.129) 3.181 1.720 ( 0.772 0.000 9.163) 9.196 1.795 ( 2.135 0.000 2.331) 3.161 1.797 ( 8.271 0.000 12.213) 14.750 2.196 ( -4.473 0.000 -14.953) 15.607 2.243 ( -3.754 0.000 -4.116) 5.571 2.326 ( 3.840 0.000 -6.386) 7.452 2.487 ( -0.568 0.000 0.675) 0.883 2.496 ( 0.634 0.000 -2.417) 2.498 2.776 ( -3.471 0.000 2.655) 4.369 2.804 ( -1.291 0.000 -2.235) 2.581 3.388 ( -4.002 0.000 0.310) 4.014 3.433 ( -1.071 0.000 2.622) 2.832 3.622 ( 1.784 0.000 11.115) 11.258 3.855 ( -11.662 0.000 3.868) 12.286 3.954 ( -21.154 0.000 -1.795) 21.230 4.003 ( -1.583 0.000 -10.576) 10.694 4.498 ( 8.760 0.000 0.598) 8.780 4.718 ( 15.106 0.000 -6.350) 16.386 5.406 ( -1.774 0.000 14.271) 14.381 5.431 ( -1.712 0.000 12.838) 12.952 6.040 ( -6.934 0.000 1.903) 7.191 6.188 ( -10.129 0.000 -5.888) 11.715 6.203 ( -7.200 0.000 -3.351) 7.942 6.321 ( -3.408 0.000 2.713) 4.356 6.374 ( -1.209 0.000 -7.026) 7.129 6.537 ( 7.477 0.000 -7.650) 10.697 6.689 ( 8.500 0.000 -4.231) 9.495 6.702 ( -2.725 0.000 2.154) 3.473 6.776 ( 1.612 0.000 7.110) 7.290 6.806 ( -0.238 0.000 -4.446) 4.452 6.823 ( -2.487 0.000 -0.424) 2.523 7.094 ( 3.194 0.000 -2.646) 4.148 7.099 ( 3.264 0.000 1.576) 3.624 7.122 ( 3.213 0.000 0.351) 3.232 7.213 ( 2.797 0.000 -0.907) 2.940 7.305 ( 6.462 0.000 -5.944) 8.780 7.577 ( -0.207 0.000 5.003) 5.008 7.860 ( 0.465 0.000 -2.487) 2.530 8.222 ( 2.034 0.000 7.234) 7.514 8.246 ( 3.563 0.000 6.448) 7.367 8.314 ( -6.132 0.000 3.864) 7.248 8.417 ( -2.332 0.000 -0.474) 2.380 8.705 ( 1.165 0.000 -4.430) 4.581 8.834 ( 6.032 0.000 -13.797) 15.058 15.959 ( 1.221 0.000 3.023) 3.260 15.969 ( 2.069 0.000 3.672) 4.215 16.335 ( -3.005 0.000 -7.561) 8.136 16.425 ( 2.488 0.000 -7.326) 7.737 16.943 ( 1.076 0.000 -0.050) 1.077 17.000 ( 2.227 0.000 0.126) 2.230 17.007 ( -1.155 0.000 1.621) 1.990 17.041 ( -2.526 0.000 4.344) 5.025 17.106 ( -0.731 0.000 2.237) 2.353 17.229 ( -0.384 0.000 -1.034) 1.103 17.244 ( 6.656 0.000 6.987) 9.650 17.323 ( 1.028 0.000 -0.557) 1.169 17.682 ( -3.558 0.000 1.630) 3.914 17.736 ( 0.533 0.000 -5.315) 5.342 18.575 ( -10.849 0.000 10.232) 14.913 18.925 ( -7.865 0.000 -2.584) 8.279 ======================= Grid point 83 (18/45) ======================= q-point: ( 0.22 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.661 ( 11.765 0.000 7.012) 13.696 0.699 ( 14.578 0.000 4.165) 15.161 1.114 ( 15.839 0.000 14.898) 21.745 1.266 ( 5.255 0.000 -6.959) 8.720 1.362 ( 9.708 0.000 -10.644) 14.406 1.612 ( 3.394 0.000 1.087) 3.564 1.713 ( -1.117 0.000 2.325) 2.579 1.878 ( 5.812 0.000 7.992) 9.881 1.979 ( 8.654 0.000 8.085) 11.843 2.093 ( -6.375 0.000 -7.839) 10.104 2.130 ( -5.857 0.000 -1.033) 5.947 2.392 ( 2.865 0.000 -4.919) 5.692 2.464 ( -1.786 0.000 1.130) 2.114 2.508 ( -0.400 0.000 -5.086) 5.101 2.701 ( -2.815 0.000 5.300) 6.001 2.758 ( -3.065 0.000 -2.669) 4.064 3.319 ( -3.082 0.000 -5.087) 5.947 3.398 ( -3.104 0.000 0.698) 3.181 3.579 ( -16.966 0.000 -2.073) 17.092 3.618 ( -2.468 0.000 7.407) 7.808 3.658 ( -8.925 0.000 8.179) 12.106 3.987 ( 0.266 0.000 -7.536) 7.541 4.709 ( 12.359 0.000 -0.624) 12.374 5.015 ( 14.831 0.000 -7.588) 16.660 5.366 ( -4.061 0.000 8.156) 9.111 5.372 ( -1.265 0.000 12.709) 12.771 5.858 ( -11.455 0.000 -2.891) 11.814 5.997 ( -8.659 0.000 -0.529) 8.675 6.065 ( -7.056 0.000 -4.788) 8.527 6.263 ( -2.831 0.000 5.130) 5.859 6.379 ( 1.015 0.000 -8.237) 8.299 6.613 ( -1.365 0.000 -0.739) 1.552 6.659 ( -7.777 0.000 -0.433) 7.789 6.666 ( -0.299 0.000 -5.776) 5.784 6.819 ( 3.673 0.000 2.237) 4.301 6.855 ( 5.160 0.000 4.374) 6.765 6.923 ( 9.045 0.000 -2.203) 9.309 7.165 ( 3.464 0.000 -0.165) 3.467 7.176 ( 4.641 0.000 -1.729) 4.952 7.186 ( 3.322 0.000 0.767) 3.409 7.277 ( 3.373 0.000 0.166) 3.377 7.386 ( 2.733 0.000 -3.330) 4.308 7.575 ( 0.122 0.000 4.796) 4.798 7.876 ( 1.385 0.000 -2.923) 3.234 8.187 ( -7.200 0.000 3.010) 7.803 8.267 ( 1.994 0.000 4.641) 5.051 8.326 ( 4.673 0.000 5.587) 7.283 8.357 ( -3.351 0.000 -0.102) 3.352 8.733 ( 1.611 0.000 -3.629) 3.971 8.866 ( -1.760 0.000 -10.017) 10.171 15.994 ( 2.424 0.000 2.476) 3.465 16.016 ( 2.546 0.000 4.328) 5.022 16.271 ( -3.262 0.000 -4.802) 5.805 16.418 ( -2.726 0.000 -0.965) 2.891 16.932 ( -3.992 0.000 3.122) 5.067 16.975 ( 2.234 0.000 0.044) 2.235 16.978 ( -2.188 0.000 4.017) 4.574 17.105 ( 0.453 0.000 -5.463) 5.482 17.140 ( 7.817 0.000 -4.817) 9.182 17.216 ( -0.884 0.000 -2.281) 2.446 17.327 ( -0.694 0.000 2.726) 2.813 17.381 ( 7.429 0.000 6.908) 10.145 17.629 ( -1.739 0.000 6.229) 6.467 17.742 ( -0.083 0.000 -5.044) 5.044 18.452 ( -3.117 0.000 2.702) 4.125 18.720 ( -12.774 0.000 -2.699) 13.056 ======================= Grid point 84 (19/45) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.873 ( 9.662 0.000 1.829) 9.833 0.973 ( 13.269 0.000 2.492) 13.501 1.371 ( 9.495 0.000 3.632) 10.166 1.374 ( 5.800 0.000 -1.675) 6.037 1.557 ( 9.258 0.000 -7.336) 11.812 1.693 ( 4.673 0.000 -2.338) 5.226 1.703 ( 1.502 0.000 2.500) 2.917 1.921 ( -9.779 0.000 -0.269) 9.783 1.971 ( -4.879 0.000 -5.563) 7.400 1.986 ( 4.239 0.000 3.457) 5.470 2.208 ( 7.787 0.000 9.828) 12.539 2.384 ( -3.406 0.000 -3.129) 4.625 2.439 ( -5.919 0.000 2.469) 6.413 2.473 ( 3.037 0.000 2.161) 3.727 2.705 ( -2.157 0.000 0.333) 2.182 2.727 ( 5.155 0.000 -1.443) 5.353 3.229 ( -12.998 0.000 -5.053) 13.946 3.264 ( -2.670 0.000 -8.297) 8.716 3.380 ( -4.866 0.000 2.329) 5.395 3.513 ( -5.645 0.000 10.723) 12.118 3.533 ( -5.778 0.000 2.507) 6.298 4.011 ( 1.867 0.000 -2.700) 3.283 4.948 ( 11.797 0.000 -2.661) 12.093 5.240 ( 3.386 0.000 0.303) 3.399 5.333 ( 5.788 0.000 -3.567) 6.799 5.371 ( 1.174 0.000 8.702) 8.781 5.627 ( -11.526 0.000 -4.685) 12.442 5.856 ( -6.158 0.000 5.950) 8.563 5.928 ( -7.191 0.000 -7.438) 10.345 6.218 ( -1.453 0.000 5.992) 6.166 6.399 ( 0.893 0.000 -6.858) 6.916 6.489 ( -9.148 0.000 1.595) 9.286 6.568 ( -2.166 0.000 2.414) 3.243 6.643 ( -1.818 0.000 -8.936) 9.119 6.903 ( 4.191 0.000 3.661) 5.565 6.972 ( 5.878 0.000 4.516) 7.413 7.079 ( 6.629 0.000 -2.138) 6.966 7.224 ( 2.589 0.000 0.020) 2.589 7.244 ( 2.597 0.000 1.293) 2.901 7.261 ( 3.732 0.000 -2.360) 4.416 7.332 ( 2.211 0.000 1.042) 2.444 7.426 ( 1.493 0.000 -1.808) 2.345 7.591 ( 1.795 0.000 4.081) 4.458 7.917 ( 2.881 0.000 -3.055) 4.199 8.036 ( -8.210 0.000 2.339) 8.537 8.235 ( -4.891 0.000 -2.802) 5.637 8.347 ( 1.771 0.000 3.982) 4.358 8.427 ( 5.835 0.000 3.677) 6.897 8.762 ( 1.276 0.000 -2.277) 2.610 8.795 ( -5.115 0.000 -5.372) 7.418 16.052 ( 3.564 0.000 1.899) 4.039 16.056 ( 1.435 0.000 4.072) 4.317 16.220 ( -1.849 0.000 -1.934) 2.676 16.341 ( -4.847 0.000 1.254) 5.007 16.864 ( -2.863 0.000 2.739) 3.963 16.945 ( -1.235 0.000 3.031) 3.273 17.025 ( 2.861 0.000 0.159) 2.866 17.117 ( 0.621 0.000 -6.829) 6.857 17.196 ( -1.220 0.000 -3.099) 3.330 17.298 ( 8.146 0.000 -5.839) 10.023 17.301 ( -1.720 0.000 3.933) 4.293 17.518 ( 5.899 0.000 3.901) 7.072 17.610 ( -0.400 0.000 7.350) 7.361 17.737 ( 0.149 0.000 -3.444) 3.447 18.419 ( -0.770 0.000 -2.056) 2.196 18.459 ( -13.490 0.000 -1.647) 13.590 ======================= Grid point 85 (20/45) ======================= q-point: ( 0.44 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( 4.178 0.000 -2.369) 4.803 1.184 ( 7.338 0.000 5.254) 9.025 1.439 ( -1.073 0.000 -6.010) 6.105 1.472 ( 3.531 0.000 2.734) 4.466 1.693 ( 4.870 0.000 2.790) 5.613 1.761 ( -4.372 0.000 -2.554) 5.064 1.781 ( 2.675 0.000 -4.839) 5.529 1.796 ( 5.577 0.000 -2.738) 6.213 1.887 ( -3.410 0.000 -0.762) 3.494 1.995 ( -3.011 0.000 -10.096) 10.536 2.310 ( 2.218 0.000 8.569) 8.851 2.337 ( -3.089 0.000 7.202) 7.837 2.345 ( -0.177 0.000 5.779) 5.782 2.531 ( 2.248 0.000 0.016) 2.249 2.675 ( -0.920 0.000 4.366) 4.462 2.843 ( 4.843 0.000 -4.396) 6.540 3.030 ( -6.143 0.000 -1.900) 6.431 3.218 ( -1.821 0.000 -8.832) 9.018 3.297 ( -2.991 0.000 2.453) 3.868 3.430 ( -3.622 0.000 -0.554) 3.664 3.449 ( -1.341 0.000 9.809) 9.901 4.043 ( 0.993 0.000 0.696) 1.212 5.156 ( 9.763 0.000 -5.434) 11.173 5.223 ( -1.115 0.000 0.096) 1.119 5.342 ( -7.331 0.000 -4.434) 8.568 5.492 ( -0.228 0.000 4.559) 4.565 5.509 ( 7.601 0.000 -1.418) 7.732 5.760 ( -3.289 0.000 11.098) 11.576 5.793 ( -5.858 0.000 -13.225) 14.464 6.216 ( 1.223 0.000 7.584) 7.682 6.334 ( -5.874 0.000 1.578) 6.083 6.410 ( 0.280 0.000 -4.403) 4.412 6.541 ( -0.587 0.000 1.224) 1.358 6.613 ( -0.987 0.000 -8.961) 9.015 6.965 ( 1.885 0.000 2.980) 3.526 7.051 ( 2.003 0.000 6.099) 6.420 7.168 ( 2.391 0.000 -2.165) 3.226 7.260 ( 1.059 0.000 -0.155) 1.070 7.281 ( 1.020 0.000 1.820) 2.087 7.310 ( 1.223 0.000 -1.720) 2.111 7.361 ( 0.814 0.000 1.035) 1.317 7.445 ( 0.529 0.000 -1.120) 1.239 7.646 ( 3.258 0.000 2.736) 4.254 7.890 ( -5.786 0.000 2.350) 6.245 7.984 ( 3.514 0.000 -2.039) 4.062 8.135 ( -4.507 0.000 -4.761) 6.556 8.375 ( 0.845 0.000 2.452) 2.594 8.547 ( 6.346 0.000 0.509) 6.367 8.682 ( -6.242 0.000 -1.067) 6.332 8.780 ( 0.473 0.000 -1.150) 1.244 16.072 ( 0.285 0.000 3.142) 3.155 16.128 ( 3.869 0.000 1.670) 4.214 16.199 ( -0.446 0.000 0.226) 0.500 16.246 ( -4.452 0.000 1.349) 4.652 16.826 ( -0.998 0.000 2.539) 2.728 16.929 ( -0.390 0.000 2.485) 2.515 17.077 ( 2.083 0.000 -0.563) 2.158 17.125 ( 0.140 0.000 -5.049) 5.051 17.171 ( -1.176 0.000 -3.029) 3.250 17.273 ( -0.909 0.000 3.065) 3.197 17.439 ( 5.685 0.000 -3.962) 6.930 17.561 ( -1.409 0.000 -5.817) 5.985 17.607 ( -0.028 0.000 7.783) 7.783 17.781 ( 3.619 0.000 1.904) 4.089 18.237 ( -7.816 0.000 0.348) 7.824 18.411 ( -0.134 0.000 -3.913) 3.915 ======================= Grid point 91 (21/45) ======================= q-point: ( 0.11 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( 8.273 8.273 9.426) 15.025 0.539 ( 9.499 9.499 8.102) 15.688 0.923 ( 10.534 10.534 19.729) 24.722 1.156 ( 1.459 1.459 -6.852) 7.155 1.311 ( 7.243 7.243 -13.289) 16.778 1.564 ( -0.054 -0.054 3.669) 3.670 1.749 ( -0.229 -0.229 0.584) 0.667 1.814 ( 4.657 4.657 10.075) 12.037 1.863 ( 5.895 5.895 10.925) 13.742 2.149 ( -4.139 -4.139 -11.066) 12.519 2.206 ( -3.450 -3.450 -4.082) 6.362 2.367 ( 2.278 2.278 -3.020) 4.416 2.482 ( -0.820 -0.820 -3.471) 3.659 2.490 ( 0.356 0.356 -3.200) 3.239 2.751 ( -2.488 -2.488 -1.139) 3.698 2.791 ( -1.592 -1.592 4.142) 4.715 3.354 ( -2.898 -2.898 -2.415) 4.758 3.409 ( -1.705 -1.705 1.458) 2.818 3.623 ( -2.692 -2.692 7.416) 8.336 3.765 ( -11.195 -11.195 12.271) 20.031 3.779 ( -4.742 -4.742 -2.234) 7.069 4.035 ( -2.154 -2.154 -14.313) 14.634 4.570 ( 7.162 7.162 1.168) 10.196 4.836 ( 11.129 11.129 -7.042) 17.242 5.395 ( -2.768 -2.768 12.556) 13.152 5.403 ( -1.063 -1.063 12.154) 12.246 5.985 ( -5.409 -5.409 1.950) 7.894 6.133 ( -5.951 -5.951 -6.635) 10.717 6.165 ( -3.160 -3.160 -2.393) 5.070 6.314 ( -0.843 -0.843 2.089) 2.405 6.373 ( -0.267 -0.267 -6.201) 6.213 6.543 ( 1.990 1.990 -6.709) 7.275 6.658 ( -1.939 -1.939 -0.788) 2.853 6.753 ( 2.248 2.248 3.665) 4.852 6.771 ( -2.992 -2.992 -2.951) 5.159 6.822 ( 0.059 0.059 -1.321) 1.323 6.850 ( 6.926 6.926 1.635) 9.931 7.093 ( 0.292 0.292 1.155) 1.227 7.116 ( 0.780 0.780 0.590) 1.250 7.124 ( 2.884 2.884 -2.551) 4.811 7.254 ( 3.219 3.219 -0.061) 4.553 7.369 ( 4.142 4.142 -4.835) 7.595 7.577 ( -0.006 -0.006 4.920) 4.920 7.862 ( 0.327 0.327 -2.598) 2.639 8.240 ( 1.768 1.768 6.538) 7.000 8.267 ( -4.356 -4.356 3.591) 7.131 8.278 ( 2.748 2.748 6.179) 7.300 8.398 ( -1.948 -1.948 -0.505) 2.801 8.705 ( 0.315 0.315 -4.167) 4.191 8.865 ( 1.391 1.391 -12.910) 13.059 15.957 ( 0.497 0.497 3.211) 3.287 15.999 ( 2.364 2.364 3.537) 4.867 16.356 ( -3.119 -3.119 -2.481) 5.061 16.377 ( 0.547 0.547 -9.002) 9.036 16.943 ( -0.305 -0.305 1.105) 1.187 16.990 ( -1.055 -1.055 1.843) 2.371 17.020 ( -0.796 -0.796 -0.810) 1.387 17.085 ( 5.736 5.736 -5.025) 9.542 17.144 ( 0.909 0.909 9.346) 9.434 17.186 ( -0.949 -0.949 0.496) 1.430 17.236 ( 0.293 0.293 0.412) 0.585 17.350 ( 1.468 1.468 2.689) 3.397 17.652 ( -2.600 -2.600 4.304) 5.660 17.727 ( -0.425 -0.425 -4.358) 4.399 18.522 ( -3.535 -3.535 6.274) 8.022 18.851 ( -7.420 -7.420 -2.722) 10.841 ======================= Grid point 92 (22/45) ======================= q-point: ( 0.22 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( 10.670 5.412 5.508) 13.171 0.762 ( 12.694 6.403 3.776) 14.711 1.124 ( 8.674 -1.024 3.295) 9.335 1.274 ( 10.556 6.381 5.342) 13.442 1.459 ( 7.782 6.290 -12.867) 16.300 1.586 ( 2.286 -1.595 2.096) 3.487 1.726 ( -1.637 0.296 0.494) 1.735 1.918 ( 5.713 3.811 7.763) 10.365 1.998 ( 5.111 1.446 5.537) 7.673 2.048 ( -6.590 -4.350 -3.540) 8.653 2.135 ( -1.212 1.204 0.769) 1.873 2.376 ( -1.551 -4.862 2.673) 5.761 2.459 ( -0.927 3.231 -6.872) 7.650 2.527 ( 2.512 1.434 -5.783) 6.466 2.699 ( -2.216 -0.436 2.462) 3.341 2.736 ( -3.633 -2.603 4.296) 6.199 3.302 ( -2.374 -1.304 -7.694) 8.157 3.364 ( -3.291 -2.579 -0.026) 4.181 3.470 ( -12.498 -8.124 -1.484) 14.980 3.562 ( -7.644 -5.562 6.125) 11.264 3.739 ( -1.516 5.713 6.531) 8.808 3.983 ( -2.136 -1.658 -6.667) 7.194 4.752 ( 11.000 4.345 1.067) 11.875 5.078 ( 12.517 6.003 -7.605) 15.829 5.337 ( -2.812 -1.908 8.152) 8.832 5.377 ( -1.103 -0.213 8.231) 8.307 5.843 ( -9.093 -1.638 -0.622) 9.260 5.988 ( -7.669 -0.843 -2.601) 8.141 6.092 ( -4.571 2.356 -1.905) 5.484 6.283 ( -2.257 1.527 4.929) 5.631 6.375 ( 0.753 -0.374 -7.812) 7.857 6.577 ( -1.115 -4.040 -3.752) 5.625 6.617 ( -2.061 -0.841 -0.641) 2.317 6.697 ( -2.783 1.166 -4.139) 5.123 6.810 ( 2.512 -0.432 4.798) 5.433 6.843 ( 3.734 -0.405 0.901) 3.862 6.994 ( 7.092 5.307 -0.963) 8.910 7.119 ( 2.007 -3.412 0.618) 4.007 7.156 ( 3.001 -1.581 0.728) 3.469 7.191 ( 3.666 1.369 -2.135) 4.458 7.314 ( 2.678 2.538 1.153) 3.866 7.431 ( 2.407 3.369 -2.788) 4.992 7.581 ( 0.616 0.687 4.601) 4.693 7.874 ( 0.842 -0.322 -2.596) 2.748 8.162 ( -6.186 -2.448 2.429) 7.082 8.275 ( 0.773 0.356 2.535) 2.675 8.338 ( 2.904 1.128 5.104) 5.980 8.355 ( -1.042 0.037 1.845) 2.119 8.717 ( 0.771 -1.400 -3.476) 3.825 8.856 ( -2.229 -1.124 -9.168) 9.502 15.980 ( 1.773 -0.527 3.085) 3.597 16.049 ( 2.537 2.340 3.405) 4.849 16.264 ( -4.481 -1.620 -0.777) 4.828 16.399 ( -0.120 -0.468 -5.475) 5.497 16.908 ( -2.872 -2.032 2.194) 4.146 16.995 ( 1.332 1.290 0.205) 1.865 17.009 ( -0.997 0.908 0.226) 1.367 17.082 ( -1.683 1.445 1.005) 2.435 17.198 ( 3.159 1.351 -3.433) 4.857 17.205 ( 0.784 0.853 -3.714) 3.891 17.300 ( 4.536 -1.767 2.324) 5.395 17.383 ( 3.554 -0.231 6.883) 7.750 17.610 ( -1.395 -1.525 5.828) 6.184 17.717 ( -0.882 -1.989 -3.538) 4.153 18.474 ( -1.449 1.833 -0.033) 2.337 18.656 ( -12.141 -6.358 -2.581) 13.946 ======================= Grid point 93 (23/45) ======================= q-point: ( 0.33 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.925 ( 9.954 4.304 0.636) 10.864 1.004 ( 11.772 3.285 2.144) 12.409 1.272 ( 6.739 -4.855 -2.015) 8.546 1.470 ( 7.383 5.317 3.487) 9.744 1.594 ( 5.297 2.207 -7.144) 9.163 1.637 ( 1.910 -2.217 -1.090) 3.123 1.702 ( 0.011 -1.371 1.984) 2.412 1.907 ( -5.974 -1.211 0.483) 6.115 1.987 ( -0.594 2.946 0.532) 3.052 2.042 ( 3.930 2.605 -0.760) 4.776 2.210 ( 5.198 0.081 8.565) 10.019 2.329 ( -2.150 -6.184 4.336) 7.853 2.431 ( -3.104 3.452 -4.257) 6.298 2.537 ( -0.757 2.675 1.953) 3.398 2.657 ( -3.381 -3.068 0.472) 4.589 2.742 ( 6.055 0.459 1.166) 6.183 3.198 ( -12.721 -3.345 -3.017) 13.494 3.253 ( -2.925 -0.952 -8.341) 8.890 3.310 ( -3.136 -4.687 -2.094) 6.016 3.443 ( -5.713 -2.137 3.077) 6.831 3.694 ( -2.665 9.320 6.661) 11.762 3.965 ( 0.120 -4.764 -0.618) 4.806 4.969 ( 10.741 2.095 -0.818) 10.974 5.249 ( 1.794 0.656 1.280) 2.300 5.320 ( 3.378 -0.612 2.537) 4.269 5.400 ( 4.652 2.049 -2.229) 5.551 5.647 ( -10.476 2.496 -4.558) 11.694 5.863 ( -5.117 0.902 4.499) 6.873 5.986 ( -6.312 5.474 -3.619) 9.105 6.245 ( -1.125 2.331 6.061) 6.591 6.396 ( 1.137 -0.272 -6.460) 6.565 6.478 ( -7.216 -0.921 1.727) 7.477 6.586 ( -1.111 1.822 -0.318) 2.158 6.666 ( -1.473 2.248 -8.600) 9.010 6.873 ( 3.963 -2.254 4.062) 6.107 6.946 ( 5.636 -2.409 3.893) 7.261 7.108 ( 4.514 1.834 -1.647) 5.143 7.160 ( 2.069 -5.085 0.202) 5.494 7.215 ( 2.618 -2.041 0.839) 3.424 7.255 ( 2.717 -0.816 -1.798) 3.359 7.351 ( 1.133 1.163 2.039) 2.607 7.467 ( 1.326 3.111 -1.669) 3.772 7.607 ( 2.190 1.564 4.027) 4.844 7.889 ( 0.106 -2.696 -0.809) 2.817 8.045 ( -4.937 0.867 0.093) 5.013 8.231 ( -4.292 -0.497 -3.147) 5.345 8.358 ( 1.355 0.962 3.973) 4.307 8.427 ( 5.136 -0.114 3.795) 6.387 8.723 ( -0.911 -3.184 -2.477) 4.136 8.796 ( -3.117 -0.553 -4.917) 5.848 16.023 ( 2.498 -1.458 3.057) 4.208 16.089 ( 1.462 1.749 2.234) 3.192 16.194 ( -2.699 -2.257 1.193) 3.715 16.373 ( -2.193 3.042 -3.031) 4.822 16.854 ( -2.418 -1.030 2.301) 3.493 16.971 ( -2.008 2.399 2.554) 4.039 17.032 ( 2.273 0.531 -0.117) 2.338 17.090 ( 1.550 -2.247 -4.692) 5.428 17.184 ( -1.252 -1.173 -2.964) 3.425 17.253 ( 0.191 -1.650 2.181) 2.742 17.359 ( 3.874 2.721 -3.349) 5.799 17.510 ( 7.438 -1.437 5.809) 9.547 17.595 ( -0.414 -0.965 4.991) 5.100 17.693 ( -1.109 -3.533 -2.073) 4.244 18.406 ( -12.790 -5.111 -1.482) 13.853 18.459 ( -0.573 3.280 -3.487) 4.821 ======================= Grid point 94 (24/45) ======================= q-point: ( 0.44 0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.082 ( 5.208 6.058 -3.839) 8.863 1.194 ( 6.953 0.862 4.470) 8.310 1.352 ( 0.528 -6.413 -5.748) 8.628 1.535 ( 0.850 3.322 3.454) 4.868 1.610 ( -1.634 -2.022 -2.193) 3.401 1.685 ( 1.753 -6.826 -1.742) 7.259 1.699 ( -0.167 -5.847 -0.755) 5.897 1.881 ( 1.615 6.162 3.234) 7.144 1.981 ( 0.310 5.980 -1.375) 6.144 2.085 ( -0.032 5.845 -10.035) 11.614 2.284 ( 2.243 -2.596 8.261) 8.946 2.318 ( 0.619 -2.410 7.110) 7.533 2.358 ( -2.655 2.299 2.693) 4.426 2.548 ( 1.529 -0.054 2.247) 2.719 2.591 ( -2.956 -5.108 1.633) 6.123 2.875 ( 5.287 1.926 -0.363) 5.639 3.000 ( -6.318 -3.127 0.288) 7.055 3.199 ( -2.013 -1.653 -5.852) 6.406 3.277 ( -0.309 -3.261 -5.934) 6.778 3.338 ( -4.334 1.156 -1.000) 4.596 3.654 ( -1.158 11.410 7.934) 13.945 3.973 ( 0.379 -6.882 2.230) 7.244 5.133 ( 4.708 -1.224 -3.350) 5.906 5.265 ( 3.191 3.095 -1.082) 4.575 5.371 ( -1.434 1.159 1.046) 2.120 5.455 ( -3.320 -2.613 -0.673) 4.278 5.533 ( 2.891 3.511 -3.443) 5.704 5.802 ( -0.506 4.092 4.662) 6.224 5.862 ( -5.847 6.231 -5.185) 9.995 6.254 ( 2.275 3.206 6.536) 7.627 6.341 ( -5.981 1.228 4.776) 7.752 6.416 ( 0.506 0.621 -6.021) 6.074 6.574 ( -0.224 3.203 -0.905) 3.336 6.639 ( -0.925 2.692 -8.796) 9.245 6.938 ( 2.152 -2.554 3.561) 4.882 7.026 ( 2.091 -2.415 5.421) 6.292 7.169 ( 1.746 -0.518 -1.794) 2.557 7.194 ( 1.269 -5.376 0.125) 5.525 7.245 ( 0.493 -3.053 0.730) 3.178 7.291 ( 0.925 -2.336 -2.059) 3.248 7.362 ( 0.213 0.203 2.325) 2.344 7.483 ( 0.436 2.825 -1.238) 3.115 7.661 ( 2.756 1.278 3.651) 4.750 7.845 ( -3.513 -3.684 2.681) 5.754 8.019 ( 1.416 2.785 -2.554) 4.035 8.147 ( -3.562 1.020 -4.704) 5.988 8.377 ( 0.548 0.043 2.412) 2.474 8.535 ( 5.855 -1.234 0.831) 6.041 8.653 ( -5.399 -2.637 -0.757) 6.056 8.771 ( -0.098 -0.949 -1.679) 1.931 16.067 ( 1.730 -0.969 3.222) 3.784 16.103 ( 0.093 -2.111 1.414) 2.542 16.159 ( -0.915 -0.761 1.699) 2.074 16.333 ( -1.404 5.821 -1.696) 6.224 16.821 ( -0.865 -0.360 2.421) 2.596 16.944 ( -0.720 1.296 2.151) 2.612 17.074 ( 1.631 -0.549 -1.621) 2.365 17.118 ( 0.963 -0.637 -4.658) 4.799 17.159 ( -1.032 -1.008 -1.787) 2.297 17.235 ( -1.004 -3.049 3.029) 4.414 17.445 ( 3.800 0.205 -3.086) 4.900 17.577 ( -1.500 0.939 -5.140) 5.436 17.593 ( 0.656 -1.195 8.228) 8.340 17.723 ( 3.895 -4.838 2.191) 6.587 18.193 ( -7.544 -4.413 0.617) 8.761 18.454 ( -0.084 3.751 -4.999) 6.251 ======================= Grid point 101 (25/45) ======================= q-point: ( 0.22 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( 7.200 7.200 3.292) 10.702 0.922 ( 9.401 9.401 3.315) 13.701 1.125 ( 2.367 2.367 -4.378) 5.511 1.460 ( 8.657 8.657 12.046) 17.176 1.556 ( 3.225 3.225 -14.834) 15.520 1.589 ( 3.833 3.833 1.739) 5.693 1.719 ( -0.843 -0.843 -0.228) 1.213 1.943 ( -6.025 -6.025 -0.147) 8.522 1.999 ( 4.009 4.009 6.039) 8.283 2.022 ( 1.501 1.501 1.107) 2.394 2.179 ( 2.547 2.547 7.134) 7.992 2.260 ( -5.657 -5.657 2.563) 8.401 2.535 ( 2.214 2.214 -5.103) 5.987 2.561 ( 1.136 1.136 -3.369) 3.732 2.674 ( -1.005 -1.005 7.308) 7.445 2.676 ( -1.926 -1.926 0.231) 2.733 3.273 ( -3.487 -3.487 -5.543) 7.419 3.294 ( -4.748 -4.748 -0.934) 6.779 3.322 ( -5.991 -5.991 -6.109) 10.446 3.452 ( -4.070 -4.070 -1.304) 5.902 3.830 ( 3.181 3.181 6.960) 8.287 3.914 ( -4.695 -4.695 -1.995) 6.933 4.871 ( 7.595 7.595 3.895) 11.425 5.203 ( 5.200 5.200 -3.650) 8.210 5.310 ( -0.576 -0.576 3.812) 3.898 5.378 ( 1.296 1.296 -0.816) 2.006 5.794 ( -3.212 -3.212 2.206) 5.049 5.957 ( -2.772 -2.772 -4.198) 5.744 6.135 ( 1.501 1.501 2.096) 2.983 6.288 ( -1.342 -1.342 5.108) 5.449 6.378 ( 1.025 1.025 -6.825) 6.977 6.505 ( -2.910 -2.910 -3.516) 5.413 6.617 ( 0.709 0.709 -2.561) 2.751 6.711 ( 0.460 0.460 -3.318) 3.382 6.822 ( 1.492 1.492 4.734) 5.183 6.843 ( 0.681 0.681 0.307) 1.011 7.070 ( -1.428 -1.428 0.643) 2.119 7.072 ( 2.210 2.210 -1.796) 3.605 7.162 ( 2.476 2.476 1.328) 3.745 7.215 ( 0.825 0.825 -1.017) 1.548 7.352 ( 1.273 1.273 2.221) 2.859 7.488 ( 2.278 2.278 -2.023) 3.804 7.604 ( 1.689 1.689 4.323) 4.939 7.861 ( -1.120 -1.120 -0.812) 1.780 8.105 ( -2.954 -2.954 0.270) 4.186 8.263 ( -1.717 -1.717 -2.245) 3.308 8.365 ( 1.249 1.249 5.233) 5.523 8.368 ( 1.633 1.633 4.498) 5.057 8.689 ( -1.381 -1.381 -3.013) 3.591 8.820 ( -2.463 -2.463 -7.140) 7.944 15.981 ( 0.581 0.581 3.030) 3.139 16.094 ( 2.141 2.141 2.412) 3.870 16.204 ( -3.686 -3.686 2.662) 5.853 16.420 ( 1.834 1.834 -8.768) 9.144 16.866 ( -2.102 -2.102 1.856) 3.505 16.988 ( -0.889 -0.889 -4.001) 4.195 17.031 ( 1.914 1.914 1.847) 3.277 17.112 ( -2.524 -2.524 -0.631) 3.625 17.165 ( -0.100 -0.100 2.493) 2.497 17.257 ( 0.697 0.697 5.432) 5.521 17.318 ( 4.893 4.893 -6.162) 9.266 17.374 ( -0.098 -0.098 6.408) 6.409 17.590 ( -0.212 -0.212 4.001) 4.012 17.677 ( -2.170 -2.170 -1.033) 3.238 18.488 ( -10.596 -10.596 -2.010) 15.119 18.506 ( 1.271 1.271 -3.732) 4.143 ======================= Grid point 102 (26/45) ======================= q-point: ( 0.33 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.990 ( 7.538 1.977 -0.515) 7.810 1.102 ( 8.665 6.071 3.474) 11.136 1.211 ( 5.389 -0.722 -6.269) 8.298 1.522 ( 0.481 -0.899 3.255) 3.411 1.575 ( -0.269 -2.016 -6.120) 6.450 1.683 ( -2.978 0.021 -0.703) 3.060 1.724 ( 1.908 8.896 2.963) 9.568 1.887 ( 4.402 -0.085 2.745) 5.189 2.056 ( 0.006 0.646 -1.768) 1.883 2.068 ( 4.284 3.301 2.870) 6.123 2.190 ( 1.160 -3.202 7.054) 7.833 2.229 ( 1.396 -2.077 6.060) 6.557 2.474 ( -6.492 -3.457 4.207) 8.473 2.533 ( -3.013 -1.029 0.187) 3.189 2.634 ( -1.880 0.589 -0.772) 2.116 2.786 ( 8.718 5.561 -1.540) 10.455 3.106 ( -10.738 -5.544 1.315) 12.156 3.205 ( -3.711 -4.031 -3.601) 6.557 3.280 ( -1.002 1.164 -13.357) 13.445 3.409 ( -1.561 -1.348 -3.734) 4.266 3.823 ( -3.018 -4.790 1.713) 5.915 3.870 ( 0.060 3.647 7.738) 8.554 5.026 ( 7.724 3.777 3.975) 9.472 5.248 ( 0.758 -1.275 2.431) 2.848 5.322 ( 1.810 1.312 -0.431) 2.276 5.431 ( 2.302 0.677 -5.352) 5.865 5.729 ( -3.309 5.630 -2.949) 7.165 5.896 ( -2.377 2.404 0.090) 3.381 6.112 ( -4.339 6.840 1.466) 8.232 6.273 ( 0.501 -0.594 5.906) 5.957 6.404 ( 1.546 1.868 -6.113) 6.576 6.460 ( -2.279 -0.828 -0.577) 2.492 6.637 ( 1.129 3.349 -3.475) 4.956 6.720 ( 0.225 2.898 -5.829) 6.514 6.842 ( 1.390 -0.444 4.375) 4.612 6.896 ( 4.058 -2.358 2.933) 5.534 7.060 ( 0.201 -4.834 0.553) 4.869 7.107 ( 1.699 -1.819 -2.102) 3.258 7.200 ( 0.364 0.081 0.554) 0.668 7.227 ( 0.674 -1.893 -0.648) 2.111 7.365 ( 0.159 0.271 2.674) 2.693 7.519 ( 0.992 2.034 -1.611) 2.778 7.643 ( 2.293 1.999 4.582) 5.499 7.825 ( -2.569 -3.520 2.918) 5.245 8.068 ( -0.589 1.456 -3.031) 3.414 8.217 ( -2.724 -0.823 -3.776) 4.728 8.371 ( -0.180 0.013 3.956) 3.960 8.424 ( 3.647 0.058 3.569) 5.103 8.658 ( -2.245 -3.276 -2.064) 4.476 8.771 ( -2.233 -1.812 -4.500) 5.341 15.999 ( 1.198 -0.962 2.813) 3.205 16.119 ( -0.504 1.060 1.504) 1.908 16.151 ( -0.764 -1.661 2.503) 3.100 16.447 ( 0.719 4.280 -7.194) 8.402 16.833 ( -1.249 -0.902 1.812) 2.378 16.985 ( 0.123 -1.783 -3.458) 3.893 17.039 ( -2.920 -0.296 -0.105) 2.936 17.073 ( 2.244 0.973 1.641) 2.946 17.156 ( -1.194 -1.464 -1.756) 2.579 17.242 ( -2.030 0.871 5.203) 5.652 17.394 ( 2.220 0.501 -0.976) 2.476 17.441 ( 6.302 -4.565 4.588) 9.034 17.604 ( 1.381 1.679 0.239) 2.187 17.632 ( -2.041 -2.559 2.141) 3.912 18.268 ( -11.531 -8.758 -0.716) 14.498 18.523 ( 0.541 2.898 -5.941) 6.632 ======================= Grid point 103 (27/45) ======================= q-point: ( 0.44 0.22 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( 6.477 -4.931 -4.184) 9.153 1.231 ( 3.617 4.583 1.162) 5.952 1.267 ( -0.606 -0.806 -4.151) 4.272 1.527 ( 0.496 -3.581 -3.347) 4.927 1.578 ( 1.183 -3.128 2.385) 4.108 1.620 ( -2.488 -0.667 -0.044) 2.576 1.684 ( -2.886 6.825 4.063) 8.451 1.964 ( -0.205 2.039 1.049) 2.302 2.078 ( 3.113 4.401 -1.550) 5.609 2.176 ( 6.207 1.901 2.418) 6.927 2.242 ( 0.699 0.822 5.000) 5.115 2.258 ( 1.967 -3.039 6.270) 7.240 2.367 ( -3.567 -4.038 4.390) 6.950 2.454 ( -3.436 -4.472 -0.625) 5.674 2.608 ( -0.805 2.723 1.200) 3.083 2.907 ( -2.270 -1.745 1.447) 3.208 2.943 ( 0.439 1.978 0.086) 2.028 3.156 ( -1.290 -2.713 -4.927) 5.770 3.265 ( -0.448 1.687 -12.532) 12.653 3.375 ( -1.550 1.935 -6.089) 6.574 3.792 ( -0.353 -10.192 5.215) 11.455 3.861 ( -0.620 8.366 6.932) 10.882 5.125 ( 1.971 0.551 -0.819) 2.204 5.297 ( 4.661 -1.748 3.246) 5.943 5.363 ( 1.760 1.219 -2.927) 3.627 5.414 ( -3.704 -2.310 4.558) 6.312 5.675 ( -1.879 10.412 -7.822) 13.158 5.904 ( 3.218 6.043 -0.960) 6.913 6.004 ( -5.809 7.873 0.423) 9.794 6.291 ( 0.895 0.500 7.237) 7.309 6.413 ( -1.593 5.686 3.645) 6.939 6.434 ( 0.808 1.179 -7.778) 7.908 6.655 ( 0.641 4.987 -3.758) 6.277 6.714 ( -0.503 4.846 -7.801) 9.198 6.879 ( 1.657 -3.154 5.264) 6.356 6.965 ( 2.273 -3.609 4.369) 6.106 7.068 ( 0.331 -6.663 0.497) 6.690 7.141 ( 2.134 -3.204 -2.041) 4.357 7.186 ( -1.787 -2.798 -0.621) 3.377 7.227 ( -0.401 -3.943 -1.591) 4.270 7.365 ( -0.054 -0.071 2.758) 2.760 7.529 ( 0.223 1.730 -1.546) 2.331 7.686 ( 1.837 1.214 5.628) 6.044 7.774 ( -2.159 -3.143 4.648) 6.012 8.077 ( 1.008 3.126 -3.941) 5.130 8.168 ( -1.929 1.085 -4.531) 5.042 8.365 ( -0.291 -1.646 2.582) 3.076 8.504 ( 4.409 -1.847 0.917) 4.867 8.594 ( -4.131 -3.108 -0.236) 5.175 8.745 ( -0.519 -1.580 -2.403) 2.923 16.021 ( 0.790 -2.808 2.420) 3.790 16.092 ( -1.063 0.343 3.111) 3.305 16.159 ( 0.444 0.305 0.010) 0.539 16.451 ( -0.061 6.287 -5.243) 8.187 16.819 ( -0.217 0.337 2.175) 2.212 16.959 ( -1.492 -0.212 0.271) 1.531 17.041 ( 1.603 -2.936 -3.938) 5.167 17.103 ( -0.255 -1.447 -5.150) 5.356 17.144 ( 1.326 -0.670 2.789) 3.160 17.192 ( -2.849 -0.151 4.929) 5.695 17.439 ( 1.834 -0.766 -2.929) 3.540 17.521 ( 1.552 -5.905 4.925) 7.844 17.582 ( -1.572 -1.249 6.601) 6.900 17.675 ( 3.855 0.808 -2.693) 4.771 18.076 ( -6.919 -7.417 1.183) 10.212 18.529 ( 0.133 3.529 -6.937) 7.784 ======================= Grid point 111 (28/45) ======================= q-point: ( 0.33 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( 0.021 0.021 -0.690) 0.690 1.198 ( 3.865 3.865 2.272) 5.920 1.253 ( 3.673 3.673 -5.494) 7.561 1.512 ( 0.979 0.979 2.346) 2.724 1.517 ( -3.407 -3.407 -1.661) 5.097 1.682 ( -0.527 -0.527 -6.601) 6.643 1.822 ( 0.299 0.299 3.717) 3.741 1.987 ( 5.262 5.262 3.019) 8.030 2.042 ( 3.028 3.028 2.233) 4.829 2.135 ( 1.650 1.650 1.284) 2.663 2.148 ( 1.072 1.072 9.064) 9.190 2.236 ( 2.052 2.052 5.141) 5.903 2.367 ( -5.128 -5.128 6.538) 9.763 2.455 ( -6.142 -6.142 0.826) 8.725 2.664 ( 1.233 1.233 -1.259) 2.151 2.926 ( 6.125 6.125 -3.232) 9.245 2.990 ( -5.753 -5.753 2.927) 8.646 3.129 ( -3.194 -3.194 -6.587) 7.987 3.309 ( 1.260 1.260 -14.916) 15.022 3.397 ( 0.164 0.164 -6.916) 6.920 3.676 ( -7.065 -7.065 7.690) 12.608 3.958 ( 3.085 3.085 3.652) 5.690 5.110 ( 4.490 4.490 8.232) 10.397 5.214 ( -1.386 -1.386 0.116) 1.964 5.365 ( 2.629 2.629 -3.060) 4.815 5.417 ( -2.117 -2.117 1.896) 3.544 5.844 ( 5.436 5.436 -4.616) 8.967 5.943 ( 2.384 2.384 -3.783) 5.067 6.223 ( -1.245 -1.245 3.023) 3.498 6.234 ( 2.880 2.880 4.523) 6.086 6.447 ( 0.303 0.303 -4.493) 4.514 6.463 ( 2.763 2.763 -3.187) 5.042 6.705 ( 3.384 3.384 -4.264) 6.410 6.765 ( 1.861 1.861 0.789) 2.748 6.854 ( -0.116 -0.116 4.962) 4.965 6.869 ( 0.918 0.918 -2.385) 2.715 6.982 ( -3.109 -3.109 0.774) 4.464 7.075 ( -0.982 -0.982 -2.773) 3.102 7.172 ( -2.476 -2.476 -0.254) 3.511 7.195 ( -2.121 -2.121 -0.886) 3.128 7.364 ( -0.242 -0.242 2.903) 2.923 7.544 ( 0.676 0.676 -1.736) 1.982 7.679 ( 1.598 1.598 5.859) 6.280 7.767 ( -2.298 -2.298 6.308) 7.097 8.100 ( 1.847 1.847 -4.601) 5.290 8.201 ( -0.831 -0.831 -4.128) 4.292 8.349 ( -2.005 -2.005 3.643) 4.617 8.437 ( 1.182 1.182 2.060) 2.653 8.599 ( -2.924 -2.924 -1.198) 4.306 8.736 ( -1.547 -1.547 -3.518) 4.143 15.985 ( -0.569 -0.569 2.484) 2.612 16.112 ( -0.892 -0.892 3.822) 4.025 16.153 ( 0.952 0.952 -0.970) 1.659 16.526 ( 3.555 3.555 -9.048) 10.352 16.825 ( 0.170 0.170 1.594) 1.612 16.950 ( -1.058 -1.058 -3.121) 3.461 17.008 ( -2.526 -2.526 -0.759) 3.651 17.087 ( 0.001 0.001 0.080) 0.080 17.125 ( -1.850 -1.850 -1.547) 3.040 17.279 ( 0.601 0.601 8.700) 8.741 17.350 ( -0.660 -0.660 8.246) 8.299 17.420 ( 0.453 0.453 -4.971) 5.013 17.587 ( -1.899 -1.899 6.077) 6.644 17.650 ( 2.666 2.666 -1.632) 4.109 18.085 ( -9.635 -9.635 0.181) 13.626 18.565 ( 1.466 1.466 -7.639) 7.915 ======================= Grid point 112 (29/45) ======================= q-point: ( 0.44 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.005 ( 0.027 -6.477 -0.423) 6.491 1.245 ( 0.635 -2.001 -5.082) 5.499 1.315 ( 2.775 3.531 3.158) 5.490 1.451 ( -2.719 -3.217 0.843) 4.295 1.578 ( 4.761 2.799 -1.264) 5.665 1.655 ( -2.616 3.016 -4.355) 5.908 1.814 ( -0.533 5.548 3.462) 6.561 1.966 ( -1.574 -1.192 -0.726) 2.104 2.130 ( 2.020 -2.425 7.553) 8.186 2.140 ( 0.096 -1.165 2.753) 2.991 2.234 ( -0.789 -3.743 5.852) 6.991 2.281 ( 5.010 4.561 4.795) 8.301 2.337 ( -1.931 -2.737 -0.014) 3.349 2.366 ( 2.408 2.972 3.358) 5.090 2.663 ( -1.224 2.300 1.448) 2.981 2.828 ( -6.365 -4.903 3.633) 8.817 3.047 ( 3.112 5.585 -4.485) 7.809 3.090 ( -0.925 -4.193 -7.148) 8.339 3.324 ( 0.401 4.149 -13.523) 14.151 3.405 ( 0.307 1.181 -9.315) 9.394 3.582 ( -2.364 -10.027 9.954) 14.325 3.990 ( 0.560 4.333 1.271) 4.550 5.154 ( -0.017 2.269 2.260) 3.203 5.242 ( 3.869 -2.433 5.155) 6.889 5.358 ( -3.457 -3.297 8.523) 9.771 5.407 ( 1.254 1.945 -2.941) 3.742 5.895 ( 0.241 11.292 -8.335) 14.038 6.016 ( 4.732 5.088 -4.914) 8.510 6.149 ( -4.066 6.842 3.063) 8.529 6.300 ( 1.822 0.963 5.311) 5.697 6.457 ( 0.617 1.034 -6.323) 6.437 6.506 ( 1.225 2.882 -1.246) 3.371 6.757 ( 1.687 5.182 -4.523) 7.082 6.798 ( 1.339 1.664 1.188) 2.444 6.833 ( -1.149 -0.930 4.551) 4.785 6.904 ( 1.150 -1.353 -1.689) 2.451 6.945 ( -0.482 -5.621 1.203) 5.768 7.069 ( 0.183 -3.849 -3.731) 5.363 7.128 ( -2.273 -3.063 -1.455) 4.082 7.148 ( -1.442 -4.056 -1.664) 4.615 7.359 ( -0.161 -0.417 3.009) 3.042 7.550 ( 0.122 0.561 -1.779) 1.869 7.706 ( 1.192 0.793 7.455) 7.591 7.734 ( -1.218 -0.958 7.554) 7.712 8.134 ( 1.351 2.645 -4.559) 5.441 8.186 ( -0.649 0.733 -4.240) 4.352 8.313 ( -1.261 -3.357 2.795) 4.547 8.464 ( 1.330 -2.427 -0.617) 2.835 8.547 ( -2.094 -1.536 0.857) 2.734 8.716 ( -0.474 -1.249 -2.590) 2.914 15.977 ( -0.201 -1.637 2.277) 2.812 16.101 ( -0.243 0.459 3.926) 3.960 16.167 ( 0.426 0.521 -2.080) 2.186 16.573 ( 1.194 6.168 -9.135) 11.087 16.838 ( 0.943 1.607 1.681) 2.510 16.936 ( -1.283 -1.888 -1.127) 2.546 16.980 ( 0.796 -2.753 -2.650) 3.903 17.053 ( -2.734 -3.566 -5.522) 7.119 17.111 ( 0.153 -2.353 2.964) 3.787 17.246 ( -1.548 4.419 7.884) 9.170 17.397 ( 2.487 -5.014 6.643) 8.687 17.427 ( 0.084 -1.219 -3.676) 3.874 17.560 ( -0.755 -0.793 11.136) 11.190 17.706 ( 2.752 1.641 -3.794) 4.966 17.922 ( -6.084 -7.955 0.987) 10.064 18.582 ( 0.405 1.950 -8.475) 8.706 ======================= Grid point 121 (30/45) ======================= q-point: ( 0.44 0.44 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( -2.717 -2.717 2.695) 4.693 1.205 ( -1.394 -1.394 -5.282) 5.638 1.371 ( 2.132 2.132 4.192) 5.164 1.407 ( -1.555 -1.555 3.292) 3.959 1.656 ( 4.227 4.227 -3.438) 6.896 1.698 ( 0.517 0.517 -4.614) 4.672 1.881 ( 1.543 1.543 0.190) 2.190 1.937 ( -1.318 -1.318 -1.153) 2.192 2.078 ( -1.601 -1.601 9.646) 9.908 2.121 ( -0.689 -0.689 1.650) 1.917 2.158 ( -2.444 -2.444 4.923) 6.015 2.222 ( -3.751 -3.751 -0.343) 5.316 2.468 ( 5.722 5.722 3.858) 8.965 2.480 ( 9.101 9.101 6.039) 14.218 2.678 ( -1.171 -1.171 2.095) 2.671 2.715 ( -6.315 -6.315 6.005) 10.762 3.008 ( -3.144 -3.144 -8.738) 9.805 3.119 ( 1.716 1.716 -6.368) 6.815 3.401 ( 2.552 2.552 -12.460) 12.973 3.421 ( 0.601 0.601 -10.892) 10.925 3.443 ( -3.735 -3.735 12.038) 13.146 4.034 ( 0.673 0.673 -4.386) 4.488 5.196 ( 0.943 0.943 2.258) 2.623 5.227 ( 1.643 1.643 11.602) 11.832 5.291 ( -3.339 -3.339 10.031) 11.087 5.429 ( 0.453 0.453 -3.147) 3.212 6.062 ( 4.236 4.236 -7.166) 9.339 6.086 ( 2.382 2.382 -8.159) 8.827 6.262 ( 4.423 4.423 3.121) 6.990 6.334 ( 1.802 1.802 1.662) 3.042 6.469 ( 0.202 0.202 -3.607) 3.618 6.511 ( -1.721 -1.721 -2.982) 3.849 6.790 ( -0.372 -0.372 8.199) 8.216 6.801 ( -1.351 -1.351 7.789) 8.020 6.848 ( 3.111 3.111 -3.736) 5.772 6.856 ( -2.599 -2.599 1.087) 3.832 6.939 ( 1.881 1.881 -10.276) 10.615 7.000 ( -2.920 -2.920 -6.848) 7.997 7.086 ( -1.328 -1.328 -1.597) 2.466 7.086 ( -1.495 -1.495 -1.806) 2.781 7.352 ( -0.247 -0.247 3.200) 3.219 7.556 ( 0.107 0.107 -1.816) 1.823 7.719 ( 0.589 0.589 8.958) 8.996 7.727 ( -0.209 -0.209 9.260) 9.265 8.177 ( 1.637 1.637 -3.942) 4.571 8.195 ( 0.183 0.183 -3.954) 3.962 8.255 ( -2.143 -2.143 2.122) 3.700 8.420 ( -1.531 -1.531 -1.791) 2.810 8.532 ( -0.260 -0.260 1.420) 1.467 8.700 ( -0.435 -0.435 -2.467) 2.543 15.957 ( -0.501 -0.501 2.191) 2.303 16.108 ( 0.162 0.162 4.244) 4.250 16.176 ( 0.302 0.302 -3.294) 3.322 16.673 ( 3.422 3.422 -13.157) 14.019 16.875 ( 1.784 1.784 0.395) 2.554 16.903 ( -1.024 -1.024 -1.016) 1.769 16.948 ( -0.560 -0.560 -1.606) 1.790 16.978 ( -3.376 -3.376 -3.822) 6.116 17.065 ( -1.866 -1.866 4.163) 4.929 17.319 ( 1.076 1.076 7.336) 7.492 17.332 ( -0.221 -0.221 6.781) 6.788 17.414 ( -0.306 -0.306 -3.811) 3.836 17.553 ( -0.013 -0.013 17.028) 17.028 17.732 ( 1.197 1.197 -3.820) 4.178 17.792 ( -4.739 -4.739 -1.581) 6.885 18.606 ( 0.571 0.571 -9.283) 9.318 ======================= Grid point 162 (31/45) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( 0.000 0.000 15.081) 15.081 0.629 ( 0.000 0.000 15.081) 15.081 0.903 ( 0.000 0.000 -13.141) 13.141 0.903 ( 0.000 0.000 -13.141) 13.141 1.253 ( 0.000 0.000 30.257) 30.257 1.645 ( 0.000 0.000 4.062) 4.062 1.723 ( -0.000 0.000 -3.738) 3.738 1.804 ( -0.000 0.000 -26.244) 26.244 1.958 ( 0.000 0.000 11.328) 11.328 1.958 ( 0.000 0.000 11.328) 11.328 2.140 ( 0.000 0.000 -7.886) 7.886 2.140 ( -0.000 -0.000 -7.886) 7.886 2.572 ( 0.000 0.000 7.359) 7.359 2.572 ( 0.000 0.000 7.359) 7.359 2.735 ( -0.000 -0.000 -7.659) 7.659 2.735 ( -0.000 0.000 -7.659) 7.659 3.562 ( 0.000 -0.000 9.163) 9.163 3.562 ( 0.000 0.000 9.163) 9.163 3.778 ( -0.000 0.000 -12.628) 12.628 3.778 ( -0.000 -0.000 -12.628) 12.628 3.854 ( 0.000 0.000 13.838) 13.838 4.098 ( -0.000 0.000 -10.898) 10.898 4.442 ( 0.000 0.000 2.259) 2.259 4.488 ( 0.000 0.000 -2.366) 2.366 5.763 ( 0.000 0.000 18.893) 18.893 5.763 ( 0.000 0.000 18.893) 18.893 6.125 ( 0.000 0.000 -17.657) 17.657 6.125 ( 0.000 0.000 -17.657) 17.657 6.186 ( -0.000 0.000 4.882) 4.882 6.295 ( 0.000 0.000 -6.223) 6.223 6.324 ( 0.000 0.000 1.050) 1.050 6.328 ( 0.000 0.000 0.512) 0.512 6.574 ( -0.000 0.000 4.002) 4.002 6.683 ( -0.000 0.000 -6.809) 6.809 6.774 ( 0.000 0.000 2.242) 2.242 6.820 ( 0.000 0.000 -2.401) 2.401 6.893 ( 0.000 0.000 5.926) 5.926 6.995 ( 0.000 0.000 -4.457) 4.457 7.102 ( 0.000 0.000 2.395) 2.395 7.102 ( 0.000 0.000 2.395) 2.395 7.148 ( 0.000 0.000 -2.246) 2.246 7.148 ( 0.000 0.000 -2.246) 2.246 7.690 ( 0.000 0.000 5.784) 5.784 7.790 ( -0.000 0.000 -4.381) 4.381 8.382 ( -0.000 0.000 10.039) 10.039 8.382 ( -0.000 -0.000 10.039) 10.039 8.421 ( 0.000 0.000 0.672) 0.672 8.433 ( 0.000 0.000 -0.509) 0.509 8.565 ( -0.000 0.000 -8.378) 8.378 8.565 ( 0.000 0.000 -8.378) 8.378 16.040 ( 0.000 -0.000 6.314) 6.314 16.040 ( 0.000 0.000 6.314) 6.314 16.188 ( -0.000 -0.000 -8.799) 8.799 16.188 ( -0.000 -0.000 -8.799) 8.799 16.927 ( 0.000 0.000 -0.108) 0.108 16.932 ( 0.000 0.000 -0.650) 0.650 17.111 ( 0.000 0.000 4.873) 4.873 17.175 ( 0.000 0.000 2.156) 2.156 17.211 ( 0.000 0.000 -1.457) 1.457 17.214 ( 0.000 0.000 -5.393) 5.393 17.359 ( 0.000 0.000 12.375) 12.375 17.359 ( 0.000 0.000 12.375) 12.375 17.579 ( 0.000 0.000 -9.864) 9.864 17.579 ( 0.000 0.000 -9.864) 9.864 18.855 ( -0.000 0.000 4.558) 4.558 18.941 ( 0.000 0.000 -4.045) 4.045 ======================= Grid point 163 (32/45) ======================= q-point: ( 0.11 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.687 ( 5.434 0.000 13.294) 14.362 0.699 ( 6.155 0.000 13.437) 14.779 0.955 ( 5.548 0.000 -12.058) 13.273 0.972 ( 6.950 0.000 -12.471) 14.277 1.316 ( 6.011 0.000 26.523) 27.196 1.643 ( -0.084 0.000 3.700) 3.701 1.719 ( -0.208 0.000 -3.136) 3.143 1.809 ( 0.579 0.000 -22.807) 22.814 1.979 ( 1.922 0.000 9.858) 10.043 2.026 ( 6.211 0.000 9.657) 11.482 2.139 ( -0.100 0.000 -6.698) 6.699 2.188 ( 4.374 0.000 -7.336) 8.541 2.540 ( -3.140 0.000 6.913) 7.593 2.572 ( -0.044 0.000 7.651) 7.651 2.707 ( -2.727 0.000 -8.217) 8.658 2.733 ( -0.331 0.000 -6.886) 6.894 3.470 ( -8.230 0.000 7.890) 11.401 3.542 ( -2.632 0.000 8.118) 8.534 3.677 ( -8.926 0.000 -10.837) 14.040 3.761 ( -2.196 0.000 -10.970) 11.187 3.845 ( -0.678 0.000 8.824) 8.850 3.981 ( -9.653 0.000 -3.190) 10.167 4.536 ( 9.046 0.000 3.183) 9.589 4.613 ( 11.441 0.000 -4.662) 12.354 5.697 ( -6.931 0.000 14.077) 15.690 5.722 ( -4.190 0.000 16.641) 17.160 5.974 ( -10.868 0.000 -10.762) 15.295 6.046 ( -5.725 0.000 -12.940) 14.149 6.142 ( -4.175 0.000 3.815) 5.656 6.246 ( -3.251 0.000 -6.233) 7.030 6.379 ( 1.574 0.000 2.764) 3.180 6.426 ( 6.344 0.000 -3.055) 7.041 6.640 ( 6.225 0.000 0.047) 6.225 6.697 ( 2.143 0.000 -5.212) 5.636 6.747 ( -2.337 0.000 2.533) 3.446 6.795 ( -1.838 0.000 -2.221) 2.883 6.914 ( 2.337 0.000 6.349) 6.765 7.022 ( 2.702 0.000 -4.722) 5.441 7.138 ( 2.787 0.000 1.994) 3.427 7.140 ( 2.758 0.000 1.253) 3.029 7.191 ( 4.227 0.000 -0.947) 4.332 7.217 ( 5.862 0.000 -3.345) 6.749 7.688 ( -0.143 0.000 5.873) 5.875 7.791 ( 0.111 0.000 -4.528) 4.530 8.369 ( -4.777 0.000 2.176) 5.249 8.387 ( -1.791 0.000 5.176) 5.477 8.408 ( 2.154 0.000 8.974) 9.228 8.411 ( -0.174 0.000 3.641) 3.646 8.584 ( 2.037 0.000 -7.717) 7.982 8.607 ( 3.413 0.000 -10.489) 11.031 16.045 ( 0.508 0.000 5.766) 5.788 16.074 ( 3.057 0.000 7.069) 7.702 16.179 ( -0.768 0.000 -7.790) 7.828 16.240 ( 4.370 0.000 -9.759) 10.693 16.947 ( 2.022 0.000 0.553) 2.096 16.967 ( 3.503 0.000 -1.525) 3.821 17.073 ( -3.588 0.000 4.080) 5.433 17.135 ( -3.205 0.000 4.008) 5.132 17.143 ( -5.447 0.000 -1.953) 5.786 17.195 ( -1.525 0.000 -2.343) 2.795 17.399 ( 2.486 0.000 8.956) 9.295 17.417 ( 4.902 0.000 10.019) 11.154 17.591 ( 0.992 0.000 -9.320) 9.372 17.600 ( 2.003 0.000 -7.945) 8.194 18.738 ( -10.199 0.000 6.937) 12.334 18.852 ( -8.587 0.000 -4.879) 9.876 ======================= Grid point 164 (33/45) ======================= q-point: ( 0.22 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( 8.540 0.000 7.131) 11.125 0.825 ( 6.454 0.000 8.051) 10.319 1.113 ( 10.203 0.000 -6.920) 12.329 1.148 ( 10.421 0.000 -9.614) 14.178 1.449 ( 6.498 0.000 17.188) 18.375 1.642 ( -0.127 0.000 0.163) 0.207 1.729 ( 1.674 0.000 0.062) 1.675 1.832 ( 1.880 0.000 -13.098) 13.232 2.015 ( 1.071 0.000 5.026) 5.139 2.070 ( -3.993 0.000 -0.847) 4.082 2.219 ( 9.562 0.000 4.467) 10.554 2.282 ( 4.709 0.000 -4.358) 6.416 2.473 ( -2.954 0.000 5.058) 5.858 2.570 ( -0.055 0.000 8.217) 8.217 2.649 ( -2.517 0.000 -8.882) 9.232 2.719 ( -1.192 0.000 -4.564) 4.717 3.294 ( -9.060 0.000 2.983) 9.539 3.390 ( -12.656 0.000 -4.390) 13.396 3.542 ( -4.613 0.000 4.235) 6.262 3.671 ( -6.802 0.000 -4.506) 8.159 3.814 ( -6.601 0.000 4.701) 8.103 3.858 ( 2.046 0.000 -2.685) 3.375 4.753 ( 12.433 0.000 4.767) 13.316 4.872 ( 14.366 0.000 -7.057) 16.006 5.522 ( -10.116 0.000 7.792) 12.769 5.601 ( -8.408 0.000 5.862) 10.250 5.775 ( -8.724 0.000 -0.353) 8.731 5.925 ( -6.776 0.000 -9.423) 11.606 6.062 ( -3.667 0.000 6.130) 7.143 6.209 ( -0.679 0.000 -8.619) 8.646 6.370 ( -1.623 0.000 5.714) 5.940 6.489 ( 0.213 0.000 -6.946) 6.949 6.662 ( -4.646 0.000 0.989) 4.750 6.679 ( -3.521 0.000 0.681) 3.587 6.808 ( 7.746 0.000 0.656) 7.774 6.863 ( 8.579 0.000 -3.686) 9.337 6.981 ( 4.509 0.000 6.448) 7.868 7.093 ( 4.372 0.000 -4.960) 6.612 7.194 ( 2.946 0.000 1.020) 3.118 7.198 ( 3.152 0.000 0.447) 3.183 7.282 ( 4.532 0.000 0.800) 4.602 7.320 ( 4.373 0.000 -3.022) 5.316 7.687 ( 0.203 0.000 6.193) 6.196 7.798 ( 0.824 0.000 -5.015) 5.082 8.250 ( -7.292 0.000 3.143) 7.941 8.300 ( -5.956 0.000 -1.688) 6.190 8.431 ( 0.897 0.000 7.074) 7.131 8.452 ( 2.264 0.000 6.089) 6.496 8.640 ( 3.490 0.000 -5.200) 6.263 8.666 ( 2.308 0.000 -9.065) 9.354 16.062 ( 1.337 0.000 4.381) 4.580 16.129 ( 1.546 0.000 4.642) 4.892 16.174 ( 0.923 0.000 -2.276) 2.456 16.311 ( 2.073 0.000 -8.597) 8.843 16.992 ( -4.183 0.000 2.983) 5.138 16.995 ( 2.164 0.000 2.005) 2.950 17.051 ( -2.850 0.000 -2.067) 3.521 17.053 ( 2.887 0.000 -2.080) 3.558 17.081 ( -0.000 0.000 3.750) 3.750 17.161 ( -1.738 0.000 -3.460) 3.872 17.426 ( 0.105 0.000 7.521) 7.522 17.514 ( 4.002 0.000 5.224) 6.581 17.614 ( 1.928 0.000 -6.567) 6.844 17.648 ( 2.792 0.000 -3.413) 4.409 18.537 ( -9.379 0.000 5.592) 10.920 18.644 ( -12.020 0.000 -4.964) 13.005 ======================= Grid point 165 (34/45) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( 5.967 0.000 5.230) 7.935 1.010 ( 10.415 0.000 0.061) 10.415 1.320 ( 10.572 0.000 -2.764) 10.928 1.341 ( 8.472 0.000 -5.639) 10.177 1.529 ( 2.029 0.000 5.467) 5.831 1.634 ( -0.856 0.000 -4.415) 4.498 1.797 ( 4.777 0.000 5.188) 7.052 1.876 ( 2.465 0.000 -3.323) 4.137 1.937 ( -8.788 0.000 1.340) 8.890 1.981 ( -5.082 0.000 -2.593) 5.705 2.365 ( 4.412 0.000 0.854) 4.494 2.406 ( 7.216 0.000 0.234) 7.219 2.445 ( 0.926 0.000 8.383) 8.434 2.574 ( 0.010 0.000 7.454) 7.454 2.638 ( 1.658 0.000 -7.425) 7.608 2.695 ( -0.578 0.000 -3.410) 3.459 3.142 ( -6.346 0.000 -3.134) 7.078 3.148 ( -11.116 0.000 -2.869) 11.480 3.444 ( -5.565 0.000 4.295) 7.030 3.524 ( -7.708 0.000 -3.057) 8.292 3.732 ( -2.306 0.000 10.828) 11.070 3.912 ( 3.165 0.000 -7.487) 8.129 4.986 ( 11.107 0.000 6.235) 12.738 5.145 ( 13.476 0.000 -8.643) 16.009 5.339 ( -8.164 0.000 3.411) 8.848 5.418 ( -9.430 0.000 -3.708) 10.133 5.647 ( -4.853 0.000 6.637) 8.222 5.785 ( -7.686 0.000 -7.108) 10.469 6.006 ( -2.095 0.000 9.402) 9.633 6.207 ( 0.235 0.000 -10.872) 10.874 6.339 ( -1.259 0.000 6.016) 6.146 6.469 ( -1.618 0.000 -7.929) 8.093 6.549 ( -6.209 0.000 4.416) 7.619 6.613 ( -3.007 0.000 -0.659) 3.079 6.951 ( 6.022 0.000 2.788) 6.636 7.020 ( 6.702 0.000 -3.737) 7.674 7.081 ( 5.474 0.000 5.765) 7.949 7.180 ( 4.359 0.000 -4.229) 6.073 7.246 ( 2.154 0.000 0.353) 2.183 7.253 ( 2.271 0.000 -0.226) 2.282 7.353 ( 2.726 0.000 1.313) 3.026 7.386 ( 2.491 0.000 -2.026) 3.211 7.704 ( 1.722 0.000 6.858) 7.071 7.830 ( 2.698 0.000 -5.755) 6.356 8.097 ( -8.243 0.000 3.685) 9.030 8.171 ( -7.180 0.000 -3.755) 8.103 8.440 ( 0.148 0.000 5.122) 5.124 8.492 ( 1.828 0.000 1.304) 2.246 8.692 ( 0.484 0.000 -3.369) 3.404 8.705 ( 2.897 0.000 -3.144) 4.275 16.099 ( 2.563 0.000 2.705) 3.726 16.137 ( 0.213 0.000 0.865) 0.890 16.202 ( 0.953 0.000 3.156) 3.296 16.308 ( -2.170 0.000 -4.815) 5.282 16.924 ( -2.574 0.000 3.290) 4.178 16.990 ( -0.640 0.000 -3.534) 3.592 17.020 ( -2.078 0.000 4.073) 4.572 17.063 ( 0.916 0.000 0.215) 0.941 17.147 ( 1.169 0.000 -1.286) 1.737 17.190 ( 6.901 0.000 -4.857) 8.439 17.403 ( -2.261 0.000 6.578) 6.956 17.526 ( -2.271 0.000 -4.331) 4.890 17.695 ( 5.694 0.000 0.443) 5.711 17.701 ( 2.446 0.000 1.582) 2.913 18.393 ( -5.488 0.000 -0.014) 5.488 18.418 ( -10.680 0.000 -2.165) 10.898 ======================= Grid point 166 (35/45) ======================= q-point: ( 0.44 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( 3.093 0.000 5.877) 6.641 1.200 ( 7.841 0.000 -7.315) 10.723 1.404 ( -1.993 0.000 5.224) 5.592 1.500 ( 7.507 0.000 -0.664) 7.537 1.605 ( -2.383 0.000 -6.956) 7.353 1.606 ( 6.378 0.000 -5.105) 8.170 1.780 ( -5.854 0.000 1.032) 5.944 1.815 ( -6.221 0.000 -1.875) 6.498 1.901 ( 0.922 0.000 1.760) 1.987 1.914 ( 1.134 0.000 1.459) 1.848 2.429 ( -0.106 0.000 3.488) 3.489 2.454 ( 3.815 0.000 1.867) 4.247 2.516 ( 1.570 0.000 9.931) 10.054 2.569 ( -0.222 0.000 6.227) 6.231 2.668 ( 0.232 0.000 -4.814) 4.820 2.723 ( 2.570 0.000 -7.719) 8.135 2.996 ( -3.875 0.000 -0.348) 3.890 3.055 ( -2.507 0.000 -6.542) 7.006 3.351 ( -3.126 0.000 2.929) 4.284 3.402 ( -3.974 0.000 -2.182) 4.534 3.708 ( -0.433 0.000 15.066) 15.072 3.963 ( 1.644 0.000 -9.543) 9.684 5.160 ( 6.610 0.000 6.096) 8.992 5.226 ( -3.129 0.000 0.245) 3.139 5.268 ( -5.840 0.000 -2.149) 6.223 5.379 ( 9.835 0.000 -11.710) 15.292 5.581 ( -1.917 0.000 3.558) 4.041 5.631 ( -7.674 0.000 -2.904) 8.205 5.980 ( -0.681 0.000 11.655) 11.675 6.212 ( 0.209 0.000 -12.120) 12.121 6.329 ( 0.196 0.000 4.165) 4.169 6.442 ( -0.844 0.000 -7.761) 7.807 6.448 ( -3.468 0.000 8.990) 9.636 6.572 ( -1.152 0.000 -2.201) 2.485 7.028 ( 2.010 0.000 3.846) 4.340 7.107 ( 2.286 0.000 -3.894) 4.515 7.166 ( 2.555 0.000 5.376) 5.952 7.249 ( 2.478 0.000 -2.422) 3.465 7.270 ( 0.212 0.000 -0.818) 0.845 7.282 ( 0.775 0.000 -1.131) 1.371 7.387 ( 0.852 0.000 1.557) 1.775 7.418 ( 0.853 0.000 -1.565) 1.783 7.757 ( 3.323 0.000 8.016) 8.677 7.908 ( 5.324 0.000 -6.278) 8.231 7.950 ( -5.992 0.000 3.611) 6.996 8.031 ( -7.039 0.000 -5.047) 8.662 8.440 ( -0.040 0.000 4.051) 4.051 8.519 ( 0.777 0.000 -3.478) 3.564 8.693 ( -0.127 0.000 2.294) 2.297 8.744 ( 1.065 0.000 -2.467) 2.687 16.145 ( 0.480 0.000 3.480) 3.513 16.160 ( 3.583 0.000 1.240) 3.791 16.205 ( -0.294 0.000 0.729) 0.786 16.244 ( -3.893 0.000 -1.918) 4.340 16.893 ( -0.685 0.000 4.296) 4.350 16.991 ( -0.811 0.000 3.588) 3.678 16.992 ( 0.471 0.000 -5.963) 5.982 17.054 ( -0.831 0.000 -2.624) 2.752 17.197 ( 2.612 0.000 4.543) 5.241 17.321 ( 6.192 0.000 -7.329) 9.594 17.353 ( -2.330 0.000 4.928) 5.451 17.453 ( -4.690 0.000 -5.291) 7.070 17.735 ( 0.985 0.000 4.979) 5.075 17.793 ( 3.418 0.000 -0.980) 3.556 18.258 ( -5.040 0.000 2.099) 5.460 18.323 ( -1.779 0.000 -4.477) 4.817 ======================= Grid point 172 (36/45) ======================= q-point: ( 0.11 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 4.732 4.732 11.109) 12.969 0.758 ( 5.437 5.437 12.796) 14.928 0.966 ( 2.910 2.910 -9.048) 9.940 1.046 ( 6.257 6.257 -13.826) 16.415 1.385 ( 6.562 6.562 23.311) 25.090 1.643 ( 0.009 0.009 4.241) 4.241 1.715 ( -0.300 -0.300 -3.232) 3.260 1.819 ( 1.187 1.187 -20.056) 20.126 1.998 ( 1.647 1.647 7.478) 7.832 2.059 ( 1.874 1.874 4.762) 5.449 2.149 ( 2.912 2.912 -0.674) 4.173 2.246 ( 4.796 4.796 -7.084) 9.808 2.509 ( -3.003 -3.003 5.218) 6.728 2.536 ( -3.177 -3.177 6.199) 7.656 2.692 ( -0.617 -0.617 -4.400) 4.486 2.759 ( 1.343 1.343 -7.225) 7.470 3.417 ( -7.204 -7.204 8.617) 13.344 3.470 ( -4.170 -4.170 4.443) 7.384 3.611 ( -6.946 -6.946 -5.296) 11.160 3.687 ( -7.351 -7.351 -13.922) 17.375 3.860 ( 0.988 0.988 7.166) 7.301 3.940 ( -2.694 -2.694 -0.127) 3.812 4.620 ( 7.992 7.992 3.660) 11.880 4.710 ( 9.280 9.280 -5.660) 14.292 5.638 ( -6.635 -6.635 10.781) 14.293 5.642 ( -6.044 -6.044 10.411) 13.471 5.978 ( -4.051 -4.051 -5.172) 7.719 5.983 ( -3.410 -3.410 -7.662) 9.053 6.122 ( -1.382 -1.382 1.697) 2.588 6.215 ( -1.398 -1.398 -6.482) 6.777 6.407 ( 1.166 1.166 3.694) 4.046 6.457 ( 2.864 2.864 -2.159) 4.590 6.633 ( -0.724 -0.724 -0.773) 1.283 6.674 ( -1.873 -1.873 -4.892) 5.563 6.777 ( 2.677 2.677 1.060) 3.932 6.804 ( 0.916 0.916 -1.285) 1.824 6.945 ( 3.257 3.257 5.956) 7.529 7.050 ( 2.664 2.664 -4.645) 5.980 7.123 ( 0.261 0.261 1.111) 1.171 7.129 ( 0.460 0.460 0.438) 0.784 7.255 ( 4.538 4.538 0.544) 6.441 7.289 ( 5.061 5.061 -3.080) 7.792 7.687 ( -0.041 -0.041 5.919) 5.919 7.792 ( 0.121 0.121 -4.633) 4.636 8.327 ( -4.137 -4.137 2.552) 6.383 8.358 ( -3.132 -3.132 0.559) 4.465 8.427 ( 1.521 1.521 8.018) 8.301 8.430 ( 1.926 1.926 8.653) 9.072 8.590 ( 0.965 0.965 -7.422) 7.546 8.628 ( 1.773 1.773 -11.399) 11.672 16.049 ( 0.407 0.407 6.169) 6.196 16.097 ( 2.096 2.096 6.147) 6.825 16.200 ( 0.766 0.766 -8.399) 8.468 16.243 ( 1.253 1.253 -7.562) 7.767 16.964 ( 1.400 1.400 1.270) 2.352 16.999 ( 2.569 2.569 -2.366) 4.336 17.042 ( -2.551 -2.551 3.075) 4.741 17.068 ( -2.905 -2.905 1.455) 4.358 17.167 ( -1.259 -1.259 -1.169) 2.130 17.185 ( -0.968 -0.968 -1.842) 2.295 17.393 ( 1.314 1.314 11.494) 11.643 17.451 ( 2.192 2.192 6.780) 7.455 17.604 ( 1.003 1.003 -7.192) 7.331 17.612 ( 1.194 1.194 -7.034) 7.234 18.656 ( -7.296 -7.296 6.856) 12.388 18.774 ( -7.606 -7.606 -5.136) 11.919 ======================= Grid point 173 (37/45) ======================= q-point: ( 0.22 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.842 ( 5.403 2.887 5.486) 8.224 0.880 ( 7.078 4.207 6.908) 10.748 1.088 ( 9.172 -1.319 -2.422) 9.577 1.192 ( 8.341 4.048 -11.891) 15.078 1.531 ( 6.932 7.954 14.319) 17.786 1.646 ( 0.547 -0.164 3.618) 3.663 1.721 ( 1.400 -0.981 -0.839) 1.904 1.855 ( 2.413 2.737 -12.365) 12.892 2.025 ( 0.669 0.837 2.344) 2.578 2.042 ( -3.432 -2.339 0.226) 4.159 2.271 ( 7.657 4.879 5.354) 10.540 2.340 ( 4.254 4.940 -3.632) 7.463 2.440 ( -2.636 -2.509 1.798) 4.059 2.490 ( -1.151 -6.212 4.313) 7.649 2.675 ( -1.219 2.284 -1.681) 3.087 2.773 ( 0.192 3.448 -4.085) 5.349 3.239 ( -9.633 -5.765 2.983) 11.616 3.372 ( -8.964 -1.820 -0.586) 9.165 3.403 ( -9.395 -8.741 -3.917) 13.417 3.600 ( -3.033 -13.385 -2.012) 13.871 3.796 ( -4.878 7.784 0.465) 9.198 3.952 ( 1.907 1.638 2.325) 3.425 4.808 ( 10.677 6.044 4.192) 12.965 4.938 ( 13.436 6.143 -6.376) 16.091 5.466 ( -9.363 -4.434 4.567) 11.322 5.532 ( -5.737 -7.010 5.652) 10.677 5.783 ( -11.096 2.924 -3.679) 12.051 5.992 ( 0.356 -3.199 0.522) 3.261 6.056 ( -5.240 5.871 0.377) 7.878 6.211 ( 0.360 0.479 -6.920) 6.945 6.400 ( -1.501 2.225 5.945) 6.523 6.500 ( 0.705 0.544 -4.014) 4.112 6.586 ( -3.317 -2.803 -3.066) 5.316 6.659 ( -1.291 -4.744 0.686) 4.964 6.836 ( 4.652 2.192 -0.114) 5.144 6.861 ( 4.876 0.135 -0.286) 4.886 7.024 ( 4.281 3.428 3.802) 6.673 7.106 ( 2.816 -0.361 -2.809) 3.994 7.159 ( 3.192 -0.346 -0.232) 3.219 7.166 ( 2.899 -1.646 0.161) 3.337 7.337 ( 3.652 3.724 1.364) 5.392 7.375 ( 3.636 3.968 -2.605) 5.979 7.690 ( 0.498 0.379 6.066) 6.098 7.800 ( 0.863 0.179 -4.899) 4.978 8.220 ( -6.685 -2.981 3.170) 7.976 8.274 ( -5.364 -2.559 -2.035) 6.282 8.450 ( 0.542 1.758 7.346) 7.573 8.467 ( 1.740 1.238 6.455) 6.799 8.626 ( 2.472 -1.205 -5.372) 6.035 8.663 ( 1.655 -0.358 -9.448) 9.598 16.062 ( 1.014 0.044 5.099) 5.199 16.133 ( 1.055 0.327 3.364) 3.541 16.199 ( 0.168 2.404 -3.169) 3.981 16.285 ( 1.949 -2.239 -6.212) 6.885 16.953 ( -2.790 -2.469 2.237) 4.346 16.986 ( -2.269 -2.625 -0.208) 3.476 17.037 ( 2.519 1.637 2.110) 3.671 17.096 ( 1.481 2.237 -3.374) 4.310 17.117 ( -0.784 2.400 0.435) 2.562 17.161 ( -0.887 -0.094 -2.420) 2.579 17.420 ( 0.146 -0.078 8.228) 8.230 17.509 ( 3.781 -0.469 4.810) 6.136 17.614 ( 0.322 0.149 -4.820) 4.833 17.648 ( 2.336 -0.163 -2.661) 3.544 18.506 ( -7.298 -2.879 3.400) 8.550 18.587 ( -10.917 -5.607 -4.287) 13.000 ======================= Grid point 174 (38/45) ======================= q-point: ( 0.33 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( 5.985 0.806 1.892) 6.328 1.029 ( 7.945 1.988 0.122) 8.191 1.267 ( 7.820 -2.779 1.006) 8.360 1.357 ( 8.672 -0.206 -7.038) 11.170 1.594 ( 0.487 6.585 0.982) 6.676 1.673 ( 1.390 1.208 3.545) 3.994 1.767 ( 1.258 -1.771 3.850) 4.421 1.893 ( 0.382 2.674 -5.026) 5.706 1.952 ( -3.392 1.138 1.628) 3.931 2.023 ( -0.947 3.518 -1.904) 4.111 2.353 ( 1.315 1.201 -1.080) 2.082 2.395 ( 1.764 -3.605 6.825) 7.918 2.448 ( 1.570 -1.955 4.422) 5.084 2.522 ( 4.644 0.157 -2.247) 5.162 2.656 ( -0.739 2.323 1.749) 3.000 2.778 ( 0.905 4.786 -1.473) 5.089 3.066 ( -7.864 -4.890 -4.554) 10.320 3.175 ( -7.726 -0.393 -1.850) 7.954 3.284 ( -5.162 -9.588 -1.000) 10.935 3.498 ( -7.814 -8.328 1.762) 11.555 3.760 ( 1.439 5.923 0.548) 6.120 3.974 ( 0.329 2.905 1.228) 3.171 5.009 ( 9.645 3.164 4.346) 11.042 5.198 ( 12.397 4.703 -6.523) 14.777 5.306 ( -6.503 -1.920 0.529) 6.801 5.430 ( -4.390 -2.977 1.133) 5.424 5.581 ( -9.042 0.889 -1.401) 9.193 5.927 ( -8.078 7.927 -0.377) 11.324 5.998 ( 0.344 0.620 6.506) 6.545 6.219 ( 0.472 1.225 -8.996) 9.091 6.369 ( -1.307 2.767 6.158) 6.876 6.487 ( -1.658 0.370 -4.075) 4.415 6.524 ( -2.928 -0.166 -2.518) 3.866 6.613 ( -2.707 -0.652 1.312) 3.078 6.932 ( 4.855 -1.261 2.469) 5.591 6.990 ( 7.194 -2.901 -0.367) 7.765 7.096 ( 3.029 0.970 0.995) 3.333 7.158 ( 2.572 -3.699 -0.559) 4.540 7.216 ( 2.091 -1.752 -0.361) 2.752 7.222 ( 2.446 -0.796 -1.124) 2.807 7.390 ( 1.825 2.424 1.924) 3.592 7.429 ( 1.944 3.107 -2.036) 4.192 7.714 ( 2.147 1.164 6.329) 6.784 7.832 ( 2.674 0.302 -4.841) 5.539 8.081 ( -7.386 -1.527 3.279) 8.224 8.160 ( -6.273 -1.128 -3.964) 7.505 8.449 ( -0.477 0.762 4.949) 5.030 8.496 ( 1.254 0.234 1.709) 2.133 8.664 ( 0.959 -2.415 -2.277) 3.455 8.696 ( 1.951 -1.134 -4.422) 4.965 16.089 ( 1.777 -0.850 2.923) 3.525 16.140 ( 0.187 -0.026 2.036) 2.045 16.205 ( -0.061 0.371 0.748) 0.837 16.299 ( -0.512 -0.493 -4.101) 4.162 16.903 ( -1.874 -1.779 2.576) 3.649 16.961 ( -0.284 -1.848 -2.407) 3.048 17.041 ( -2.828 0.678 1.397) 3.227 17.073 ( -0.570 0.538 -0.366) 0.865 17.145 ( 2.667 0.608 0.333) 2.756 17.227 ( 5.787 2.874 -3.736) 7.464 17.394 ( -2.479 -0.653 5.994) 6.519 17.534 ( -2.025 0.950 -3.846) 4.449 17.661 ( 4.709 -3.122 1.067) 5.750 17.695 ( 2.323 -0.868 2.449) 3.485 18.377 ( -9.192 -3.436 -1.043) 9.869 18.394 ( -5.204 -0.635 -2.285) 5.718 ======================= Grid point 175 (39/45) ======================= q-point: ( 0.44 0.11 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( 3.557 1.410 1.783) 4.221 1.158 ( 4.379 -3.331 -6.672) 8.648 1.364 ( 2.279 -1.614 5.284) 5.977 1.485 ( 2.769 -4.440 -5.395) 7.516 1.618 ( 2.727 7.802 3.592) 9.012 1.691 ( 1.104 -1.997 0.537) 2.344 1.718 ( -3.338 -3.061 1.531) 4.781 1.849 ( -4.333 5.686 -9.572) 11.947 1.954 ( 2.091 4.606 2.947) 5.854 2.000 ( -1.521 7.495 0.361) 7.656 2.406 ( 4.137 -1.018 1.521) 4.523 2.426 ( 1.012 -5.300 5.251) 7.530 2.464 ( 0.470 -2.105 4.789) 5.252 2.562 ( -1.768 -4.643 -3.026) 5.817 2.637 ( -0.860 3.176 8.074) 8.719 2.817 ( 2.194 5.195 -6.864) 8.883 2.979 ( -0.585 -1.089 -2.496) 2.786 3.071 ( -3.769 0.854 -3.813) 5.429 3.230 ( 0.673 -9.840 0.149) 9.864 3.338 ( -7.455 -5.320 0.238) 9.162 3.808 ( 2.256 7.016 7.058) 10.204 3.967 ( -0.768 -0.168 -3.018) 3.119 5.148 ( 3.141 -0.753 5.140) 6.071 5.240 ( 0.765 2.380 -0.861) 2.644 5.310 ( -0.861 1.244 -7.441) 7.594 5.387 ( -3.531 2.376 -3.528) 5.528 5.534 ( 8.171 0.180 1.639) 8.336 5.747 ( -10.116 6.683 -1.106) 12.174 6.005 ( 0.283 2.834 10.213) 10.603 6.226 ( 0.166 1.297 -11.233) 11.309 6.358 ( -0.018 2.772 4.331) 5.142 6.450 ( -1.544 1.026 2.322) 2.971 6.483 ( -1.107 3.320 -2.806) 4.485 6.574 ( -1.131 0.324 -1.793) 2.145 7.009 ( 2.568 -1.673 3.723) 4.822 7.086 ( 1.936 -2.199 -1.219) 3.174 7.151 ( 2.766 -2.120 1.492) 3.791 7.201 ( 1.654 -4.626 0.698) 4.963 7.230 ( -0.614 -3.304 -1.506) 3.683 7.249 ( 0.455 -2.111 -2.032) 2.965 7.410 ( 0.440 1.421 2.368) 2.797 7.452 ( 0.552 2.396 -1.913) 3.115 7.774 ( 3.575 1.653 7.183) 8.192 7.890 ( 1.139 -1.203 -0.597) 1.761 7.964 ( -2.016 1.087 -0.991) 2.495 8.039 ( -5.934 0.748 -5.355) 8.028 8.440 ( -0.308 -0.147 3.849) 3.865 8.513 ( 0.500 -0.641 -3.159) 3.262 8.670 ( -0.007 -2.225 2.517) 3.359 8.726 ( 0.905 -1.750 -2.820) 3.440 16.126 ( 1.786 -2.144 0.849) 2.917 16.145 ( 0.011 -1.167 3.623) 3.807 16.194 ( -0.699 -0.057 1.820) 1.951 16.278 ( -1.103 2.447 -3.685) 4.559 16.884 ( -0.297 -0.786 3.875) 3.965 16.964 ( 0.100 -1.382 -2.440) 2.806 17.006 ( -0.407 -0.133 -0.834) 0.937 17.043 ( -1.552 -1.131 -2.860) 3.445 17.217 ( 3.752 1.781 5.309) 6.740 17.309 ( -0.733 -0.517 2.887) 3.024 17.366 ( 3.225 0.322 -3.188) 4.547 17.463 ( -4.762 1.531 -5.911) 7.743 17.722 ( 1.036 -1.345 3.736) 4.104 17.753 ( 3.007 -3.784 0.936) 4.923 18.230 ( -4.638 -2.777 3.629) 6.511 18.335 ( -1.501 0.937 -6.557) 6.791 ======================= Grid point 182 (40/45) ======================= q-point: ( 0.22 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( 3.898 3.898 3.537) 6.550 0.963 ( 4.635 4.635 -0.327) 6.564 1.116 ( 4.889 4.889 4.563) 8.284 1.287 ( 5.363 5.363 -12.083) 14.266 1.627 ( -1.250 -1.250 3.724) 4.123 1.691 ( -1.511 -1.511 -2.693) 3.438 1.727 ( 10.471 10.471 12.788) 19.566 1.930 ( 3.905 3.905 -5.822) 8.025 1.988 ( -1.896 -1.896 1.049) 2.880 2.039 ( -0.241 -0.241 -1.875) 1.906 2.343 ( -0.067 -0.067 7.240) 7.240 2.365 ( -3.690 -3.690 5.208) 7.373 2.447 ( 4.732 4.732 -3.103) 7.376 2.451 ( 4.295 4.295 -4.611) 7.626 2.702 ( 0.063 0.063 4.314) 4.315 2.820 ( 1.233 1.233 -0.140) 1.750 3.095 ( -7.740 -7.740 -1.213) 11.013 3.225 ( -8.766 -8.766 -7.216) 14.344 3.329 ( -7.003 -7.003 1.539) 10.022 3.379 ( -5.135 -5.135 -4.290) 8.434 3.921 ( -0.425 -0.425 1.788) 1.886 3.925 ( 1.894 1.894 2.263) 3.506 4.969 ( 9.396 9.396 5.887) 14.534 5.092 ( 9.773 9.773 -6.669) 15.346 5.377 ( -5.363 -5.363 2.342) 7.937 5.388 ( -5.986 -5.986 0.856) 8.509 5.841 ( -2.591 -2.591 2.086) 4.217 5.882 ( -1.729 -1.729 -2.902) 3.795 6.157 ( 2.477 2.477 1.341) 3.751 6.234 ( 1.422 1.422 -6.381) 6.691 6.420 ( -0.269 -0.269 7.656) 7.666 6.502 ( -1.163 -1.163 2.665) 3.132 6.566 ( -0.593 -0.593 -3.037) 3.151 6.581 ( -0.381 -0.381 -8.285) 8.302 6.870 ( 1.689 1.689 1.395) 2.766 6.879 ( 1.924 1.924 0.896) 2.865 7.065 ( 0.696 0.696 0.896) 1.331 7.079 ( -1.132 -1.132 -0.021) 1.600 7.175 ( 2.167 2.167 0.299) 3.079 7.189 ( 1.782 1.782 -1.277) 2.825 7.397 ( 2.274 2.274 2.275) 3.939 7.442 ( 2.721 2.721 -2.427) 4.549 7.708 ( 1.562 1.562 5.822) 6.226 7.810 ( 1.114 1.114 -4.330) 4.607 8.142 ( -4.808 -4.808 3.199) 7.514 8.209 ( -3.932 -3.932 -3.305) 6.469 8.481 ( 0.117 0.117 6.114) 6.116 8.483 ( 0.876 0.876 6.969) 7.078 8.609 ( -0.189 -0.189 -4.859) 4.866 8.657 ( 0.019 0.019 -8.732) 8.732 16.064 ( 0.199 0.199 5.321) 5.329 16.136 ( -0.081 -0.081 0.317) 0.336 16.234 ( -1.138 -1.138 0.148) 1.616 16.263 ( 2.240 2.240 -5.624) 6.455 16.906 ( -2.290 -2.290 2.043) 3.829 16.939 ( -1.826 -1.826 -1.537) 3.005 17.076 ( 1.779 1.779 2.526) 3.566 17.095 ( -2.041 -2.041 -0.426) 2.918 17.145 ( -0.679 -0.679 -1.419) 1.713 17.190 ( 4.164 4.164 -5.512) 8.066 17.436 ( 0.700 0.700 9.098) 9.152 17.502 ( 0.730 0.730 3.868) 4.003 17.618 ( -0.522 -0.522 -0.643) 0.979 17.643 ( 0.343 0.343 -2.449) 2.497 18.442 ( -3.433 -3.433 -1.893) 5.210 18.445 ( -8.529 -8.529 -1.817) 12.198 ======================= Grid point 183 (41/45) ======================= q-point: ( 0.33 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( 3.658 2.226 -0.129) 4.284 1.071 ( 5.459 1.561 -3.024) 6.433 1.241 ( 6.745 1.552 5.996) 9.158 1.383 ( 4.187 2.757 -8.367) 9.754 1.603 ( -0.846 -3.313 2.189) 4.060 1.658 ( -1.562 -4.125 -1.568) 4.682 1.852 ( -1.319 8.244 7.777) 11.410 1.965 ( 5.589 4.078 3.832) 7.909 1.984 ( -2.719 2.772 -5.309) 6.577 2.093 ( 7.284 4.121 0.217) 8.372 2.323 ( -0.009 -3.133 3.759) 4.893 2.338 ( -0.331 -4.707 3.426) 5.831 2.450 ( -2.641 5.700 -2.296) 6.689 2.562 ( 1.573 0.185 -0.027) 1.584 2.688 ( -0.240 0.690 7.925) 7.959 2.840 ( 2.071 1.440 4.475) 5.137 2.983 ( -3.546 -2.474 -11.497) 12.283 3.079 ( -4.980 -6.843 -6.711) 10.801 3.182 ( -6.499 -3.350 1.638) 7.492 3.323 ( -3.526 -7.453 -4.063) 9.191 3.864 ( -1.396 3.013 1.727) 3.743 3.980 ( 0.778 -1.541 3.093) 3.542 5.122 ( 5.371 8.062 5.042) 10.921 5.274 ( 0.182 0.483 -0.200) 0.553 5.303 ( 1.056 1.053 -5.227) 5.436 5.335 ( 6.786 -1.359 0.608) 6.947 5.682 ( -9.266 6.922 -1.580) 11.673 5.920 ( 0.461 -3.967 1.819) 4.389 6.139 ( -3.734 8.581 0.895) 9.401 6.250 ( 0.677 1.643 -5.055) 5.358 6.420 ( 0.636 1.905 6.597) 6.896 6.469 ( -0.801 -0.609 0.589) 1.166 6.577 ( -0.385 3.837 -7.769) 8.673 6.590 ( 1.048 -0.825 -1.122) 1.743 6.916 ( 2.963 -0.308 2.650) 3.987 6.940 ( 4.510 -1.653 0.995) 4.905 7.072 ( 0.241 -4.197 0.484) 4.232 7.079 ( 0.935 -2.661 -0.624) 2.889 7.194 ( -0.438 -0.716 -0.659) 1.067 7.212 ( 0.069 -1.342 -0.672) 1.502 7.423 ( 0.608 0.976 3.054) 3.263 7.478 ( 1.044 1.762 -2.493) 3.226 7.752 ( 2.897 2.690 5.837) 7.050 7.848 ( 2.661 1.403 -2.077) 3.656 8.046 ( -4.802 -1.850 2.003) 5.522 8.130 ( -4.038 -1.763 -4.818) 6.529 8.457 ( -1.912 -0.421 4.338) 4.759 8.493 ( -0.043 -0.770 2.112) 2.249 8.615 ( 0.430 -2.233 -1.109) 2.530 8.668 ( 0.995 -1.360 -5.289) 5.551 16.070 ( 0.343 -1.140 3.855) 4.035 16.131 ( -0.346 -0.761 -0.629) 1.047 16.210 ( -0.886 0.017 3.088) 3.213 16.309 ( 1.813 1.670 -5.874) 6.370 16.872 ( -0.969 -1.206 1.993) 2.522 16.925 ( 0.308 -1.864 -2.303) 2.979 17.036 ( -3.530 -1.126 0.410) 3.728 17.069 ( -2.424 -1.029 -2.365) 3.540 17.166 ( 2.914 1.030 3.632) 4.769 17.276 ( 4.494 1.749 -5.406) 7.245 17.403 ( -3.280 2.181 7.284) 8.281 17.558 ( 1.507 0.447 -1.854) 2.430 17.590 ( 0.460 -2.922 3.222) 4.374 17.669 ( 1.665 -1.675 0.922) 2.535 18.279 ( -8.091 -6.129 2.710) 10.506 18.384 ( -2.466 -0.696 -7.352) 7.785 ======================= Grid point 184 (42/45) ======================= q-point: ( 0.44 0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( 4.309 -1.235 -1.911) 4.873 1.129 ( -0.151 0.740 -3.983) 4.054 1.343 ( 3.129 0.005 4.785) 5.717 1.437 ( 1.313 -0.669 -4.742) 4.965 1.607 ( 1.232 -3.395 0.827) 3.705 1.633 ( -1.174 -4.050 0.617) 4.262 1.798 ( -2.193 6.751 7.018) 9.982 1.928 ( -1.955 1.719 -5.254) 5.864 2.085 ( 5.287 8.754 1.665) 10.361 2.185 ( -0.139 10.345 -0.244) 10.348 2.327 ( -0.035 -3.951 3.346) 5.178 2.363 ( 3.705 -5.300 1.010) 6.545 2.411 ( 0.172 -0.698 -0.666) 0.980 2.491 ( -6.396 -3.786 4.853) 8.876 2.694 ( 0.095 2.522 8.705) 9.064 2.898 ( 2.021 3.085 -5.808) 6.880 2.968 ( 1.690 -0.147 -2.716) 3.202 3.046 ( 0.687 -5.294 -0.032) 5.338 3.074 ( -3.989 -3.148 -3.088) 5.946 3.235 ( -4.466 -4.326 -7.584) 9.807 3.882 ( 2.664 -1.659 3.064) 4.386 3.958 ( -2.601 0.459 2.514) 3.647 5.156 ( -0.151 1.719 3.664) 4.050 5.269 ( -1.111 -0.708 -5.833) 5.980 5.335 ( 5.219 4.856 1.704) 7.329 5.511 ( -6.170 8.290 -1.279) 10.412 5.567 ( 9.829 2.328 1.699) 10.243 5.842 ( -7.492 2.821 -2.929) 8.525 6.096 ( -0.234 6.386 6.413) 9.054 6.258 ( 0.082 1.890 -8.090) 8.308 6.425 ( -0.108 3.791 5.536) 6.711 6.479 ( 1.072 1.843 1.969) 2.902 6.569 ( -0.220 5.271 -6.157) 8.108 6.591 ( -0.570 1.629 -2.469) 3.013 6.974 ( 2.478 -1.754 4.045) 5.057 7.028 ( 3.162 -3.601 1.566) 5.042 7.076 ( -0.006 -5.058 -0.089) 5.058 7.104 ( 1.817 -5.115 -1.467) 5.623 7.165 ( -2.424 -3.704 -0.503) 4.455 7.191 ( -1.341 -3.981 -1.854) 4.592 7.428 ( 0.061 0.460 3.420) 3.451 7.488 ( 0.189 1.234 -2.648) 2.928 7.816 ( 3.553 2.455 6.500) 7.803 7.880 ( -1.053 0.368 5.153) 5.272 7.988 ( 0.266 1.511 -4.316) 4.581 8.056 ( -3.496 0.914 -6.190) 7.168 8.425 ( -0.977 -1.632 3.452) 3.942 8.488 ( -0.227 -2.114 -2.569) 3.335 8.620 ( 0.122 -2.509 2.883) 3.824 8.686 ( 0.557 -2.156 -3.492) 4.141 16.077 ( 0.279 -2.542 2.887) 3.856 16.124 ( -0.301 -1.016 -1.037) 1.483 16.201 ( -0.105 0.624 5.272) 5.310 16.329 ( 0.335 2.782 -6.759) 7.317 16.872 ( 0.669 -0.352 2.886) 2.984 16.938 ( 0.223 -1.354 -2.353) 2.724 16.983 ( -0.696 -2.006 -1.014) 2.353 17.015 ( -2.732 -1.767 -2.956) 4.396 17.229 ( 3.118 -1.017 5.008) 5.987 17.334 ( -3.224 2.558 5.746) 7.068 17.354 ( 2.930 -0.393 -2.343) 3.772 17.514 ( -2.521 3.104 -5.833) 7.072 17.659 ( 2.926 -4.989 2.162) 6.175 17.692 ( 0.539 -2.066 2.080) 2.981 18.157 ( -3.779 -4.555 7.860) 9.839 18.351 ( -0.896 0.563 -10.685) 10.737 ======================= Grid point 192 (43/45) ======================= q-point: ( 0.33 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( 0.818 0.818 2.291) 2.566 1.099 ( 1.916 1.916 -6.032) 6.612 1.323 ( 5.298 5.298 6.206) 9.729 1.444 ( 2.692 2.692 -5.731) 6.880 1.543 ( -1.910 -1.910 1.424) 3.053 1.583 ( -2.595 -2.595 -3.125) 4.820 1.905 ( -0.567 -0.567 4.343) 4.417 1.975 ( -1.622 -1.622 -2.666) 3.517 2.157 ( 10.096 10.096 6.131) 15.539 2.181 ( 3.926 3.926 2.610) 6.135 2.273 ( -1.895 -1.895 1.865) 3.264 2.290 ( 1.052 1.052 0.231) 1.505 2.494 ( -4.529 -4.529 4.328) 7.730 2.509 ( -3.386 -3.386 2.879) 5.587 2.698 ( 1.801 1.801 8.372) 8.751 2.882 ( 3.774 3.774 0.820) 5.400 2.982 ( 1.160 1.160 -17.120) 17.198 2.983 ( -2.938 -2.938 -7.632) 8.689 3.086 ( -5.554 -5.554 6.395) 10.129 3.237 ( -2.721 -2.721 -8.685) 9.500 3.843 ( -3.736 -3.736 8.439) 9.956 3.965 ( -0.378 -0.378 -3.354) 3.397 5.227 ( -1.462 -1.462 1.569) 2.596 5.263 ( 1.508 1.508 1.187) 2.441 5.329 ( 6.702 6.702 4.815) 10.630 5.436 ( 6.899 6.899 -1.784) 9.918 5.781 ( -0.500 -0.500 -0.450) 0.837 5.845 ( -0.427 -0.427 -5.608) 5.641 6.261 ( 2.441 2.441 -0.444) 3.481 6.262 ( 0.315 0.315 0.173) 0.478 6.459 ( 0.424 0.424 4.146) 4.189 6.459 ( 2.703 2.703 3.463) 5.158 6.609 ( 2.170 2.170 -4.692) 5.607 6.643 ( 2.489 2.489 -8.036) 8.773 6.922 ( 0.923 0.923 3.220) 3.474 6.933 ( 0.818 0.818 2.350) 2.620 7.003 ( -2.784 -2.784 1.274) 4.138 7.030 ( -1.952 -1.952 -1.748) 3.267 7.158 ( -3.188 -3.188 -0.721) 4.565 7.166 ( -3.237 -3.237 -1.544) 4.831 7.432 ( 0.069 0.069 3.716) 3.718 7.498 ( 0.478 0.478 -2.954) 3.030 7.810 ( 3.079 3.079 6.910) 8.168 7.884 ( 1.988 1.988 2.771) 3.948 8.018 ( -0.818 -0.818 -1.436) 1.844 8.098 ( -1.485 -1.485 -6.152) 6.501 8.422 ( -2.832 -2.832 3.524) 5.334 8.465 ( -1.919 -1.919 -0.196) 2.722 8.589 ( -0.533 -0.533 1.221) 1.435 8.653 ( -0.254 -0.254 -4.514) 4.529 16.049 ( -0.946 -0.946 3.810) 4.038 16.117 ( -0.662 -0.662 -2.824) 2.976 16.211 ( 0.183 0.183 6.186) 6.191 16.351 ( 2.221 2.221 -8.313) 8.887 16.860 ( -0.024 -0.024 1.952) 1.952 16.900 ( -0.370 -0.370 -2.155) 2.217 16.998 ( -2.710 -2.710 0.252) 3.841 17.030 ( -2.828 -2.828 -3.019) 5.011 17.182 ( 0.878 0.878 5.297) 5.440 17.302 ( 1.272 1.272 -6.632) 6.872 17.452 ( 0.430 0.430 8.062) 8.085 17.517 ( -0.336 -0.336 6.945) 6.961 17.594 ( 0.160 0.160 -3.312) 3.319 17.645 ( -0.159 -0.159 -1.769) 1.783 18.157 ( -6.066 -6.066 8.232) 11.890 18.368 ( -0.858 -0.858 -11.813) 11.875 ======================= Grid point 193 (44/45) ======================= q-point: ( 0.44 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 203 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.028 ( 0.505 -2.405 3.054) 3.920 1.125 ( 0.416 -1.517 -6.064) 6.265 1.396 ( 1.949 4.893 3.947) 6.582 1.452 ( -1.098 2.037 -1.054) 2.543 1.559 ( 2.578 -1.255 -0.446) 2.902 1.579 ( 0.988 -1.145 -2.657) 3.057 1.879 ( -1.396 1.876 3.222) 3.981 1.936 ( -1.742 -0.685 -2.365) 3.016 2.193 ( -0.259 -1.015 3.755) 3.898 2.258 ( 0.046 -4.261 -1.501) 4.518 2.299 ( 3.291 2.978 4.558) 6.363 2.352 ( 1.119 -3.056 2.521) 4.117 2.412 ( -1.660 4.012 3.923) 5.851 2.437 ( -1.764 4.146 3.059) 5.446 2.742 ( 2.214 2.752 8.434) 9.144 2.934 ( -1.824 -2.046 4.337) 5.131 2.942 ( 1.114 1.348 -6.283) 6.522 2.997 ( -2.769 -4.611 1.598) 5.611 3.038 ( 3.542 3.223 -13.154) 13.998 3.184 ( -2.586 -1.431 -12.303) 12.652 3.785 ( -1.593 -6.465 10.091) 12.089 3.948 ( -0.929 -2.218 -5.693) 6.180 5.203 ( -0.499 2.806 3.430) 4.460 5.283 ( 0.572 2.265 -3.765) 4.430 5.445 ( 3.977 5.669 8.736) 11.148 5.567 ( 4.652 -0.466 11.152) 12.092 5.705 ( -2.938 9.213 -10.125) 14.001 5.865 ( -0.405 -0.115 -9.549) 9.558 6.227 ( -1.308 6.410 3.832) 7.582 6.298 ( 0.547 2.270 -3.162) 3.930 6.487 ( 1.371 2.267 6.842) 7.337 6.517 ( 2.410 1.959 2.646) 4.080 6.639 ( 0.540 3.238 -6.154) 6.975 6.668 ( 0.358 4.417 -8.787) 9.841 6.946 ( 1.178 -1.272 4.695) 5.004 6.955 ( 0.126 -3.816 3.051) 4.887 6.979 ( 1.204 -4.281 1.858) 4.819 7.009 ( -0.446 -4.792 -2.391) 5.374 7.087 ( -3.315 -3.914 -2.153) 5.563 7.103 ( -2.494 -4.677 -2.464) 5.845 7.431 ( -0.061 -0.087 3.990) 3.992 7.502 ( 0.068 0.326 -3.161) 3.178 7.864 ( 2.380 2.449 7.965) 8.666 7.899 ( -0.763 1.316 8.508) 8.643 8.025 ( 1.392 2.252 -6.369) 6.898 8.073 ( -1.193 0.808 -7.041) 7.186 8.373 ( -1.661 -3.600 3.219) 5.107 8.431 ( -1.170 -3.541 -2.599) 4.546 8.585 ( -0.014 -1.055 2.973) 3.155 8.652 ( 0.078 -1.175 -3.687) 3.871 16.036 ( -0.328 -1.575 3.595) 3.939 16.107 ( -0.269 -0.712 -3.454) 3.537 16.216 ( 0.212 0.820 7.294) 7.343 16.383 ( 0.893 2.685 -9.640) 10.047 16.873 ( 1.341 0.415 1.590) 2.121 16.911 ( 0.736 -1.384 -1.118) 1.925 16.943 ( -1.933 -1.848 -0.831) 2.801 16.972 ( -2.798 -2.603 -2.614) 4.630 17.200 ( 0.708 -1.583 5.867) 6.118 17.323 ( 0.609 -0.990 -6.238) 6.346 17.421 ( -1.414 4.081 9.204) 10.167 17.536 ( 0.046 -2.573 5.608) 6.170 17.601 ( 1.153 0.832 -5.818) 5.989 17.655 ( 0.456 -1.663 -2.233) 2.821 18.065 ( -2.834 -4.623 13.772) 14.801 18.355 ( -0.400 -0.077 -14.349) 14.355 ======================= Grid point 202 (45/45) ======================= q-point: ( 0.44 0.44 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.72e-04 2.72e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 115 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( -1.366 -1.366 4.898) 5.265 1.093 ( -1.161 -1.161 -5.887) 6.111 1.471 ( 1.931 1.931 5.844) 6.450 1.485 ( 0.455 0.455 4.426) 4.472 1.575 ( 2.583 2.583 -4.569) 5.850 1.590 ( 1.342 1.342 -6.061) 6.351 1.888 ( -0.426 -0.426 0.678) 0.907 1.909 ( -1.505 -1.505 -1.456) 2.579 2.161 ( -1.080 -1.080 2.255) 2.724 2.198 ( -1.617 -1.617 -1.122) 2.547 2.260 ( -2.815 -2.815 5.471) 6.767 2.262 ( -3.226 -3.226 4.418) 6.351 2.542 ( 5.077 5.077 3.026) 7.792 2.566 ( 5.360 5.360 1.182) 7.672 2.795 ( 2.829 2.829 9.931) 10.707 2.893 ( -3.840 -3.840 12.134) 13.294 2.910 ( -2.098 -2.098 0.989) 3.127 2.962 ( 0.469 0.469 -8.672) 8.697 3.115 ( 3.428 3.428 -15.521) 16.261 3.162 ( -1.107 -1.107 -14.616) 14.699 3.680 ( -3.345 -3.345 12.013) 12.911 3.894 ( -2.243 -2.243 -9.615) 10.125 5.250 ( 1.607 1.607 3.571) 4.233 5.330 ( 1.766 1.766 -4.119) 4.817 5.527 ( 1.972 1.972 15.610) 15.857 5.551 ( -0.398 -0.398 15.245) 15.255 5.841 ( 2.646 2.646 -14.512) 14.986 5.857 ( 1.026 1.026 -14.413) 14.486 6.316 ( 2.318 2.318 1.872) 3.775 6.338 ( 1.384 1.384 -0.675) 2.070 6.520 ( 1.705 1.705 7.254) 7.644 6.543 ( 0.218 0.218 6.061) 6.069 6.701 ( 2.483 2.483 -9.730) 10.344 6.722 ( 1.059 1.059 -10.795) 10.898 6.882 ( -2.574 -2.574 1.716) 4.025 6.916 ( -2.773 -2.773 -1.477) 4.190 6.932 ( -0.550 -0.550 5.764) 5.816 6.937 ( -1.315 -1.315 4.952) 5.289 7.033 ( -1.625 -1.625 -3.621) 4.288 7.035 ( -1.736 -1.736 -3.552) 4.318 7.428 ( -0.119 -0.119 4.270) 4.273 7.505 ( 0.026 0.026 -3.407) 3.408 7.904 ( 1.525 1.525 9.403) 9.647 7.917 ( 0.274 0.274 9.621) 9.628 8.068 ( 1.817 1.817 -7.150) 7.598 8.085 ( 0.268 0.268 -7.328) 7.338 8.308 ( -2.329 -2.329 3.206) 4.597 8.371 ( -2.036 -2.036 -3.092) 4.225 8.574 ( -0.218 -0.218 2.896) 2.912 8.639 ( -0.316 -0.316 -3.528) 3.557 16.016 ( -0.500 -0.500 3.808) 3.873 16.098 ( -0.249 -0.249 -4.395) 4.409 16.229 ( 0.414 0.414 8.215) 8.236 16.424 ( 1.242 1.242 -11.760) 11.891 16.884 ( 0.624 0.624 0.692) 1.121 16.893 ( -0.347 -0.347 0.008) 0.491 16.916 ( -0.929 -0.929 -1.305) 1.852 16.925 ( -1.790 -1.790 -1.879) 3.152 17.177 ( -0.616 -0.616 6.900) 6.955 17.312 ( -0.228 -0.228 -6.465) 6.473 17.475 ( 0.516 0.516 8.349) 8.381 17.487 ( -0.615 -0.615 8.451) 8.496 17.626 ( 0.754 0.754 -6.880) 6.962 17.636 ( -0.190 -0.190 -6.083) 6.089 17.995 ( -2.172 -2.172 19.260) 19.503 18.352 ( -0.148 -0.148 -16.457) 16.459 =================== 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 3/26730 10.0 185.865 185.865 197.030 -0.000 -0.000 0.000 3/26730 20.0 38.415 38.415 49.287 -0.000 -0.000 0.000 3/26730 30.0 18.647 18.647 25.999 -0.000 -0.000 0.000 3/26730 40.0 11.944 11.944 17.152 -0.000 -0.000 0.000 3/26730 50.0 8.610 8.610 12.483 -0.000 -0.000 0.000 3/26730 60.0 6.643 6.643 9.649 -0.000 -0.000 0.000 3/26730 70.0 5.367 5.367 7.789 -0.000 -0.000 0.000 3/26730 80.0 4.487 4.487 6.500 -0.000 -0.000 0.000 3/26730 90.0 3.850 3.850 5.567 -0.000 -0.000 0.000 3/26730 100.0 3.371 3.371 4.867 -0.000 -0.000 0.000 3/26730 110.0 2.999 2.999 4.325 -0.000 -0.000 0.000 3/26730 120.0 2.703 2.703 3.895 -0.000 -0.000 0.000 3/26730 130.0 2.462 2.462 3.547 -0.000 -0.000 0.000 3/26730 140.0 2.262 2.262 3.259 -0.000 -0.000 0.000 3/26730 150.0 2.094 2.094 3.018 -0.000 -0.000 0.000 3/26730 160.0 1.950 1.950 2.813 -0.000 -0.000 0.000 3/26730 170.0 1.826 1.826 2.636 -0.000 -0.000 0.000 3/26730 180.0 1.718 1.718 2.482 -0.000 -0.000 0.000 3/26730 190.0 1.622 1.622 2.346 -0.000 -0.000 0.000 3/26730 200.0 1.538 1.538 2.226 -0.000 -0.000 0.000 3/26730 210.0 1.462 1.462 2.119 -0.000 -0.000 0.000 3/26730 220.0 1.394 1.394 2.022 -0.000 -0.000 0.000 3/26730 230.0 1.332 1.332 1.934 -0.000 -0.000 0.000 3/26730 240.0 1.275 1.275 1.854 -0.000 -0.000 0.000 3/26730 250.0 1.224 1.224 1.781 -0.000 -0.000 0.000 3/26730 260.0 1.177 1.177 1.714 -0.000 -0.000 0.000 3/26730 270.0 1.133 1.133 1.652 -0.000 -0.000 0.000 3/26730 280.0 1.092 1.092 1.594 -0.000 -0.000 0.000 3/26730 290.0 1.055 1.055 1.541 -0.000 -0.000 0.000 3/26730 300.0 1.020 1.020 1.491 -0.000 -0.000 0.000 3/26730 310.0 0.987 0.987 1.444 -0.000 -0.000 0.000 3/26730 320.0 0.957 0.957 1.401 -0.000 -0.000 0.000 3/26730 330.0 0.928 0.928 1.360 -0.000 -0.000 0.000 3/26730 340.0 0.901 0.901 1.321 -0.000 -0.000 0.000 3/26730 350.0 0.875 0.875 1.284 -0.000 -0.000 0.000 3/26730 360.0 0.851 0.851 1.250 -0.000 -0.000 0.000 3/26730 370.0 0.829 0.829 1.217 -0.000 -0.000 0.000 3/26730 380.0 0.807 0.807 1.186 -0.000 -0.000 0.000 3/26730 390.0 0.787 0.787 1.157 -0.000 -0.000 0.000 3/26730 400.0 0.767 0.767 1.129 -0.000 -0.000 0.000 3/26730 410.0 0.749 0.749 1.102 -0.000 -0.000 0.000 3/26730 420.0 0.731 0.731 1.077 -0.000 -0.000 0.000 3/26730 430.0 0.714 0.714 1.052 -0.000 -0.000 0.000 3/26730 440.0 0.698 0.698 1.029 -0.000 -0.000 0.000 3/26730 450.0 0.683 0.683 1.007 -0.000 -0.000 0.000 3/26730 460.0 0.668 0.668 0.986 -0.000 -0.000 0.000 3/26730 470.0 0.654 0.654 0.965 -0.000 -0.000 0.000 3/26730 480.0 0.641 0.641 0.946 -0.000 -0.000 0.000 3/26730 490.0 0.628 0.628 0.927 -0.000 -0.000 0.000 3/26730 500.0 0.616 0.616 0.909 -0.000 -0.000 0.000 3/26730 510.0 0.604 0.604 0.891 -0.000 -0.000 0.000 3/26730 520.0 0.592 0.592 0.875 -0.000 -0.000 0.000 3/26730 530.0 0.581 0.581 0.859 -0.000 -0.000 0.000 3/26730 540.0 0.571 0.571 0.843 -0.000 -0.000 0.000 3/26730 550.0 0.560 0.560 0.828 -0.000 -0.000 0.000 3/26730 560.0 0.550 0.550 0.814 -0.000 -0.000 0.000 3/26730 570.0 0.541 0.541 0.800 -0.000 -0.000 0.000 3/26730 580.0 0.532 0.532 0.786 -0.000 -0.000 0.000 3/26730 590.0 0.523 0.523 0.773 -0.000 -0.000 0.000 3/26730 600.0 0.514 0.514 0.761 -0.000 -0.000 0.000 3/26730 610.0 0.506 0.506 0.748 -0.000 -0.000 0.000 3/26730 620.0 0.498 0.498 0.736 -0.000 -0.000 0.000 3/26730 630.0 0.490 0.490 0.725 -0.000 -0.000 0.000 3/26730 640.0 0.482 0.482 0.714 -0.000 -0.000 0.000 3/26730 650.0 0.475 0.475 0.703 -0.000 -0.000 0.000 3/26730 660.0 0.468 0.468 0.693 -0.000 -0.000 0.000 3/26730 670.0 0.461 0.461 0.683 -0.000 -0.000 0.000 3/26730 680.0 0.454 0.454 0.673 -0.000 -0.000 0.000 3/26730 690.0 0.448 0.448 0.663 -0.000 -0.000 0.000 3/26730 700.0 0.441 0.441 0.654 -0.000 -0.000 0.000 3/26730 710.0 0.435 0.435 0.645 -0.000 -0.000 0.000 3/26730 720.0 0.429 0.429 0.636 -0.000 -0.000 0.000 3/26730 730.0 0.423 0.423 0.627 -0.000 -0.000 0.000 3/26730 740.0 0.418 0.418 0.619 -0.000 -0.000 0.000 3/26730 750.0 0.412 0.412 0.611 -0.000 -0.000 0.000 3/26730 760.0 0.407 0.407 0.603 -0.000 -0.000 0.000 3/26730 770.0 0.401 0.401 0.595 -0.000 -0.000 0.000 3/26730 780.0 0.396 0.396 0.588 -0.000 -0.000 0.000 3/26730 790.0 0.391 0.391 0.580 -0.000 -0.000 0.000 3/26730 800.0 0.386 0.386 0.573 -0.000 -0.000 0.000 3/26730 810.0 0.382 0.382 0.566 -0.000 -0.000 0.000 3/26730 820.0 0.377 0.377 0.559 -0.000 -0.000 0.000 3/26730 830.0 0.373 0.373 0.553 -0.000 -0.000 0.000 3/26730 840.0 0.368 0.368 0.546 -0.000 -0.000 0.000 3/26730 850.0 0.364 0.364 0.540 -0.000 -0.000 0.000 3/26730 860.0 0.360 0.360 0.534 -0.000 -0.000 0.000 3/26730 870.0 0.356 0.356 0.528 -0.000 -0.000 0.000 3/26730 880.0 0.352 0.352 0.522 -0.000 -0.000 0.000 3/26730 890.0 0.348 0.348 0.516 -0.000 -0.000 0.000 3/26730 900.0 0.344 0.344 0.510 -0.000 -0.000 0.000 3/26730 910.0 0.340 0.340 0.505 -0.000 -0.000 0.000 3/26730 920.0 0.336 0.336 0.499 -0.000 -0.000 0.000 3/26730 930.0 0.333 0.333 0.494 -0.000 -0.000 0.000 3/26730 940.0 0.329 0.329 0.489 -0.000 -0.000 0.000 3/26730 950.0 0.326 0.326 0.484 -0.000 -0.000 0.000 3/26730 960.0 0.322 0.322 0.479 -0.000 -0.000 0.000 3/26730 970.0 0.319 0.319 0.474 -0.000 -0.000 0.000 3/26730 980.0 0.316 0.316 0.469 -0.000 -0.000 0.000 3/26730 990.0 0.313 0.313 0.464 -0.000 -0.000 0.000 3/26730 1000.0 0.310 0.310 0.460 -0.000 -0.000 0.000 3/26730 Thermal conductivity related properties were written into "kappa-m995.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:55:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|