----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:58:19]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_13 (198) Number of symmetry operations in supercell: 12 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.801627200000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.801627200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.801627200000000 Atomic positions (fractional): *1 Na 0.82386357842410 0.17613642157590 0.67613642157590 22.990 2 Na 0.67613642157590 0.82386357842410 0.17613642157590 22.990 3 Na 0.17613642157590 0.67613642157590 0.82386357842410 22.990 4 Na 0.32386357842410 0.32386357842410 0.32386357842410 22.990 *5 Na 0.18543341141336 0.31456658858664 0.68543341141336 22.990 6 Na 0.31456658858664 0.68543341141336 0.18543341141336 22.990 7 Na 0.68543341141336 0.18543341141336 0.31456658858664 22.990 8 Na 0.81456658858664 0.81456658858664 0.81456658858664 22.990 *9 Na 0.41793762513021 0.08206237486979 0.91793762513021 22.990 10 Na 0.08206237486979 0.91793762513021 0.41793762513021 22.990 11 Na 0.91793762513021 0.41793762513021 0.08206237486979 22.990 12 Na 0.58206237486979 0.58206237486979 0.58206237486979 22.990 *13 As 0.03156099565602 0.03156099565602 0.03156099565602 74.922 14 As 0.46843900434398 0.96843900434398 0.53156099565602 74.922 15 As 0.96843900434398 0.53156099565602 0.46843900434398 74.922 16 As 0.53156099565602 0.46843900434398 0.96843900434398 74.922 *17 Se 0.27170463282785 0.38600167951201 0.00060237052005 78.960 18 Se 0.77170463282785 0.11399832048799 0.99939762947995 78.960 19 Se 0.72829536717215 0.88600167951201 0.49939762947995 78.960 20 Se 0.11399832048799 0.99939762947995 0.77170463282785 78.960 21 Se 0.49939762947995 0.72829536717215 0.88600167951201 78.960 22 Se 0.99939762947995 0.77170463282785 0.11399832048799 78.960 23 Se 0.38600167951201 0.00060237052005 0.27170463282785 78.960 24 Se 0.00060237052005 0.27170463282785 0.38600167951201 78.960 25 Se 0.88600167951201 0.49939762947995 0.72829536717215 78.960 26 Se 0.61399832048799 0.50060237052005 0.22829536717215 78.960 27 Se 0.50060237052005 0.22829536717215 0.61399832048799 78.960 28 Se 0.22829536717215 0.61399832048799 0.50060237052005 78.960 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.801627200000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.801627200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.801627200000000 Atomic positions (fractional): *1 Na 0.82386357842410 0.17613642157590 0.67613642157590 22.990 > 1 2 Na 0.67613642157590 0.82386357842410 0.17613642157590 22.990 > 2 3 Na 0.17613642157590 0.67613642157590 0.82386357842410 22.990 > 3 4 Na 0.32386357842410 0.32386357842410 0.32386357842410 22.990 > 4 *5 Na 0.18543341141336 0.31456658858664 0.68543341141336 22.990 > 5 6 Na 0.31456658858664 0.68543341141336 0.18543341141336 22.990 > 6 7 Na 0.68543341141336 0.18543341141336 0.31456658858664 22.990 > 7 8 Na 0.81456658858664 0.81456658858664 0.81456658858664 22.990 > 8 *9 Na 0.41793762513021 0.08206237486979 0.91793762513021 22.990 > 9 10 Na 0.08206237486979 0.91793762513021 0.41793762513021 22.990 > 10 11 Na 0.91793762513021 0.41793762513021 0.08206237486979 22.990 > 11 12 Na 0.58206237486979 0.58206237486979 0.58206237486979 22.990 > 12 *13 As 0.03156099565602 0.03156099565602 0.03156099565602 74.922 > 13 14 As 0.46843900434398 0.96843900434398 0.53156099565602 74.922 > 14 15 As 0.96843900434398 0.53156099565602 0.46843900434398 74.922 > 15 16 As 0.53156099565602 0.46843900434398 0.96843900434398 74.922 > 16 *17 Se 0.27170463282785 0.38600167951201 0.00060237052005 78.960 > 17 18 Se 0.77170463282785 0.11399832048799 0.99939762947995 78.960 > 18 19 Se 0.72829536717215 0.88600167951201 0.49939762947995 78.960 > 19 20 Se 0.11399832048799 0.99939762947995 0.77170463282785 78.960 > 20 21 Se 0.49939762947995 0.72829536717215 0.88600167951201 78.960 > 21 22 Se 0.99939762947995 0.77170463282785 0.11399832048799 78.960 > 22 23 Se 0.38600167951201 0.00060237052005 0.27170463282785 78.960 > 23 24 Se 0.00060237052005 0.27170463282785 0.38600167951201 78.960 > 24 25 Se 0.88600167951201 0.49939762947995 0.72829536717215 78.960 > 25 26 Se 0.61399832048799 0.50060237052005 0.22829536717215 78.960 > 26 27 Se 0.50060237052005 0.22829536717215 0.61399832048799 78.960 > 27 28 Se 0.22829536717215 0.61399832048799 0.50060237052005 78.960 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.801627200000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.801627200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.801627200000000 Atomic positions (fractional): *1 Na 0.82386357842410 0.17613642157590 0.67613642157590 22.990 > 1 2 Na 0.67613642157590 0.82386357842410 0.17613642157590 22.990 > 2 3 Na 0.17613642157590 0.67613642157590 0.82386357842410 22.990 > 3 4 Na 0.32386357842410 0.32386357842410 0.32386357842410 22.990 > 4 *5 Na 0.18543341141336 0.31456658858664 0.68543341141336 22.990 > 5 6 Na 0.31456658858664 0.68543341141336 0.18543341141336 22.990 > 6 7 Na 0.68543341141336 0.18543341141336 0.31456658858664 22.990 > 7 8 Na 0.81456658858664 0.81456658858664 0.81456658858664 22.990 > 8 *9 Na 0.41793762513021 0.08206237486979 0.91793762513021 22.990 > 9 10 Na 0.08206237486979 0.91793762513021 0.41793762513021 22.990 > 10 11 Na 0.91793762513021 0.41793762513021 0.08206237486979 22.990 > 11 12 Na 0.58206237486979 0.58206237486979 0.58206237486979 22.990 > 12 *13 As 0.03156099565602 0.03156099565602 0.03156099565602 74.922 > 13 14 As 0.46843900434398 0.96843900434398 0.53156099565602 74.922 > 14 15 As 0.96843900434398 0.53156099565602 0.46843900434398 74.922 > 15 16 As 0.53156099565602 0.46843900434398 0.96843900434398 74.922 > 16 *17 Se 0.27170463282785 0.38600167951201 0.00060237052005 78.960 > 17 18 Se 0.77170463282785 0.11399832048799 0.99939762947995 78.960 > 18 19 Se 0.72829536717215 0.88600167951201 0.49939762947995 78.960 > 19 20 Se 0.11399832048799 0.99939762947995 0.77170463282785 78.960 > 20 21 Se 0.49939762947995 0.72829536717215 0.88600167951201 78.960 > 21 22 Se 0.99939762947995 0.77170463282785 0.11399832048799 78.960 > 22 23 Se 0.38600167951201 0.00060237052005 0.27170463282785 78.960 > 23 24 Se 0.00060237052005 0.27170463282785 0.38600167951201 78.960 > 24 25 Se 0.88600167951201 0.49939762947995 0.72829536717215 78.960 > 25 26 Se 0.61399832048799 0.50060237052005 0.22829536717215 78.960 > 26 27 Se 0.50060237052005 0.22829536717215 0.61399832048799 78.960 > 27 28 Se 0.22829536717215 0.61399832048799 0.50060237052005 78.960 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.8520513 0.0000000 0.0000000 0.0000000 5.8520513 0.0000000 0.0000000 0.0000000 5.8520513 -------------------------- Born effective charges -------------------------- 1 Na 1.0448448 0.2048235 0.2354472 0.2354472 1.0448448 -0.2048235 0.2048235 -0.2354472 1.0448448 2 Na 1.0448448 0.2048235 -0.2354472 0.2354472 1.0448448 0.2048235 -0.2048235 0.2354472 1.0448448 3 Na 1.0448448 -0.2048235 0.2354472 -0.2354472 1.0448448 0.2048235 0.2048235 0.2354472 1.0448448 4 Na 1.0448448 -0.2048235 -0.2354472 -0.2354472 1.0448448 -0.2048235 -0.2048235 -0.2354472 1.0448448 5 Na 1.0530822 -0.0469060 0.2907909 -0.2907909 1.0530822 -0.0469060 0.0469060 -0.2907909 1.0530822 6 Na 1.0530822 -0.0469060 -0.2907909 -0.2907909 1.0530822 0.0469060 -0.0469060 0.2907909 1.0530822 7 Na 1.0530822 0.0469060 -0.2907909 0.2907909 1.0530822 -0.0469060 -0.0469060 -0.2907909 1.0530822 8 Na 1.0530822 0.0469060 0.2907909 0.2907909 1.0530822 0.0469060 0.0469060 0.2907909 1.0530822 9 Na 1.4037782 0.0869993 0.1819799 -0.1819799 1.4037782 0.0869993 -0.0869993 -0.1819799 1.4037782 10 Na 1.4037782 0.0869993 -0.1819799 -0.1819799 1.4037782 -0.0869993 0.0869993 0.1819799 1.4037782 11 Na 1.4037782 -0.0869993 -0.1819799 0.1819799 1.4037782 0.0869993 0.0869993 -0.1819799 1.4037782 12 Na 1.4037782 -0.0869993 0.1819799 0.1819799 1.4037782 -0.0869993 -0.0869993 0.1819799 1.4037782 13 As 1.8534692 -0.3821784 -0.4919621 -0.4919621 1.8534692 -0.3821784 -0.3821784 -0.4919621 1.8534692 14 As 1.8534692 -0.3821784 0.4919621 -0.4919621 1.8534692 0.3821784 0.3821784 0.4919621 1.8534692 15 As 1.8534692 0.3821784 -0.4919621 0.4919621 1.8534692 0.3821784 -0.3821784 0.4919621 1.8534692 16 As 1.8534692 0.3821784 0.4919621 0.4919621 1.8534692 -0.3821784 0.3821784 -0.4919621 1.8534692 17 Se -2.7422005 -0.2771150 0.0832209 -0.6750045 -1.4028718 -0.0902036 -0.0950031 0.0304565 -1.2101020 18 Se -2.7422005 0.2771150 -0.0832209 0.6750045 -1.4028718 -0.0902036 0.0950031 0.0304565 -1.2101020 19 Se -2.7422005 0.2771150 0.0832209 0.6750045 -1.4028718 0.0902036 -0.0950031 -0.0304565 -1.2101020 20 Se -1.4028718 -0.0902036 0.6750045 0.0304565 -1.2101020 0.0950031 0.2771150 -0.0832209 -2.7422005 21 Se -1.2101020 -0.0950031 -0.0304565 0.0832209 -2.7422005 0.2771150 0.0902036 0.6750045 -1.4028718 22 Se -1.2101020 0.0950031 0.0304565 -0.0832209 -2.7422005 0.2771150 -0.0902036 0.6750045 -1.4028718 23 Se -1.4028718 -0.0902036 -0.6750045 0.0304565 -1.2101020 -0.0950031 -0.2771150 0.0832209 -2.7422005 24 Se -1.2101020 -0.0950031 0.0304565 0.0832209 -2.7422005 -0.2771150 -0.0902036 -0.6750045 -1.4028718 25 Se -1.4028718 0.0902036 0.6750045 -0.0304565 -1.2101020 -0.0950031 0.2771150 0.0832209 -2.7422005 26 Se -1.4028718 0.0902036 -0.6750045 -0.0304565 -1.2101020 0.0950031 -0.2771150 -0.0832209 -2.7422005 27 Se -1.2101020 0.0950031 -0.0304565 -0.0832209 -2.7422005 -0.2771150 0.0902036 -0.6750045 -1.4028718 28 Se -2.7422005 -0.2771150 -0.0832209 -0.6750045 -1.4028718 0.0902036 0.0950031 -0.0304565 -1.2101020 ---------------------------------------------------------------------------- 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: 84/84 Permutation basis: 3486/3486 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 308 Number of blocks in projector: 308 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 196 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 112 Use standard eigh solver. Tree of FC basis block matrices: - (308, 287), data: False |-- (112, 105), data: True |-- (196, 182), data: True ----- Solver_atoms: 1 -- 28 / 28 Time (Solver_compr_matrix_reshape): 0.000 Solver_block: 100 / 320 - Time: 0.040 Solver_block: 200 / 320 - Time: 0.044 Solver_block: 300 / 320 - Time: 0.047 Solver_block: 320 / 320 - Time: 0.012 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.147 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 84/84 Permutation basis: 3486/3486 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 308 Number of blocks in projector: 308 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 196 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 112 Use standard eigh solver. Tree of FC basis block matrices: - (308, 287), data: False |-- (112, 105), data: True |-- (196, 182), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:58:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:58:23]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_13 (198) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.801627200000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.801627200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.801627200000000 Atomic positions (fractional): 1 Na 0.82386357842410 0.17613642157590 0.67613642157590 22.990 2 Na 0.67613642157590 0.82386357842410 0.17613642157590 22.990 3 Na 0.17613642157590 0.67613642157590 0.82386357842410 22.990 4 Na 0.32386357842410 0.32386357842410 0.32386357842410 22.990 5 Na 0.18543341141336 0.31456658858664 0.68543341141336 22.990 6 Na 0.31456658858664 0.68543341141336 0.18543341141336 22.990 7 Na 0.68543341141336 0.18543341141336 0.31456658858664 22.990 8 Na 0.81456658858664 0.81456658858664 0.81456658858664 22.990 9 Na 0.41793762513021 0.08206237486979 0.91793762513021 22.990 10 Na 0.08206237486979 0.91793762513021 0.41793762513021 22.990 11 Na 0.91793762513021 0.41793762513021 0.08206237486979 22.990 12 Na 0.58206237486979 0.58206237486979 0.58206237486979 22.990 13 As 0.03156099565602 0.03156099565602 0.03156099565602 74.922 14 As 0.46843900434398 0.96843900434398 0.53156099565602 74.922 15 As 0.96843900434398 0.53156099565602 0.46843900434398 74.922 16 As 0.53156099565602 0.46843900434398 0.96843900434398 74.922 17 Se 0.27170463282785 0.38600167951201 0.00060237052005 78.960 18 Se 0.77170463282785 0.11399832048799 0.99939762947995 78.960 19 Se 0.72829536717215 0.88600167951201 0.49939762947995 78.960 20 Se 0.11399832048799 0.99939762947995 0.77170463282785 78.960 21 Se 0.49939762947995 0.72829536717215 0.88600167951201 78.960 22 Se 0.99939762947995 0.77170463282785 0.11399832048799 78.960 23 Se 0.38600167951201 0.00060237052005 0.27170463282785 78.960 24 Se 0.00060237052005 0.27170463282785 0.38600167951201 78.960 25 Se 0.88600167951201 0.49939762947995 0.72829536717215 78.960 26 Se 0.61399832048799 0.50060237052005 0.22829536717215 78.960 27 Se 0.50060237052005 0.22829536717215 0.61399832048799 78.960 28 Se 0.22829536717215 0.61399832048799 0.50060237052005 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.801627200000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.801627200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.801627200000000 Atomic positions (fractional): 1 Na 0.82386357842410 0.17613642157590 0.67613642157590 22.990 > 1 2 Na 0.67613642157590 0.82386357842410 0.17613642157590 22.990 > 2 3 Na 0.17613642157590 0.67613642157590 0.82386357842410 22.990 > 3 4 Na 0.32386357842410 0.32386357842410 0.32386357842410 22.990 > 4 5 Na 0.18543341141336 0.31456658858664 0.68543341141336 22.990 > 5 6 Na 0.31456658858664 0.68543341141336 0.18543341141336 22.990 > 6 7 Na 0.68543341141336 0.18543341141336 0.31456658858664 22.990 > 7 8 Na 0.81456658858664 0.81456658858664 0.81456658858664 22.990 > 8 9 Na 0.41793762513021 0.08206237486979 0.91793762513021 22.990 > 9 10 Na 0.08206237486979 0.91793762513021 0.41793762513021 22.990 > 10 11 Na 0.91793762513021 0.41793762513021 0.08206237486979 22.990 > 11 12 Na 0.58206237486979 0.58206237486979 0.58206237486979 22.990 > 12 13 As 0.03156099565602 0.03156099565602 0.03156099565602 74.922 > 13 14 As 0.46843900434398 0.96843900434398 0.53156099565602 74.922 > 14 15 As 0.96843900434398 0.53156099565602 0.46843900434398 74.922 > 15 16 As 0.53156099565602 0.46843900434398 0.96843900434398 74.922 > 16 17 Se 0.27170463282785 0.38600167951201 0.00060237052005 78.960 > 17 18 Se 0.77170463282785 0.11399832048799 0.99939762947995 78.960 > 18 19 Se 0.72829536717215 0.88600167951201 0.49939762947995 78.960 > 19 20 Se 0.11399832048799 0.99939762947995 0.77170463282785 78.960 > 20 21 Se 0.49939762947995 0.72829536717215 0.88600167951201 78.960 > 21 22 Se 0.99939762947995 0.77170463282785 0.11399832048799 78.960 > 22 23 Se 0.38600167951201 0.00060237052005 0.27170463282785 78.960 > 23 24 Se 0.00060237052005 0.27170463282785 0.38600167951201 78.960 > 24 25 Se 0.88600167951201 0.49939762947995 0.72829536717215 78.960 > 25 26 Se 0.61399832048799 0.50060237052005 0.22829536717215 78.960 > 26 27 Se 0.50060237052005 0.22829536717215 0.61399832048799 78.960 > 27 28 Se 0.22829536717215 0.61399832048799 0.50060237052005 78.960 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.8520513 0.0000000 0.0000000 0.0000000 5.8520513 0.0000000 0.0000000 0.0000000 5.8520513 -------------------------- Born effective charges -------------------------- 1 Na 1.0448448 0.2048235 0.2354472 0.2354472 1.0448448 -0.2048235 0.2048235 -0.2354472 1.0448448 2 Na 1.0448448 0.2048235 -0.2354472 0.2354472 1.0448448 0.2048235 -0.2048235 0.2354472 1.0448448 3 Na 1.0448448 -0.2048235 0.2354472 -0.2354472 1.0448448 0.2048235 0.2048235 0.2354472 1.0448448 4 Na 1.0448448 -0.2048235 -0.2354472 -0.2354472 1.0448448 -0.2048235 -0.2048235 -0.2354472 1.0448448 5 Na 1.0530822 -0.0469060 0.2907909 -0.2907909 1.0530822 -0.0469060 0.0469060 -0.2907909 1.0530822 6 Na 1.0530822 -0.0469060 -0.2907909 -0.2907909 1.0530822 0.0469060 -0.0469060 0.2907909 1.0530822 7 Na 1.0530822 0.0469060 -0.2907909 0.2907909 1.0530822 -0.0469060 -0.0469060 -0.2907909 1.0530822 8 Na 1.0530822 0.0469060 0.2907909 0.2907909 1.0530822 0.0469060 0.0469060 0.2907909 1.0530822 9 Na 1.4037782 0.0869993 0.1819799 -0.1819799 1.4037782 0.0869993 -0.0869993 -0.1819799 1.4037782 10 Na 1.4037782 0.0869993 -0.1819799 -0.1819799 1.4037782 -0.0869993 0.0869993 0.1819799 1.4037782 11 Na 1.4037782 -0.0869993 -0.1819799 0.1819799 1.4037782 0.0869993 0.0869993 -0.1819799 1.4037782 12 Na 1.4037782 -0.0869993 0.1819799 0.1819799 1.4037782 -0.0869993 -0.0869993 0.1819799 1.4037782 13 As 1.8534692 -0.3821784 -0.4919621 -0.4919621 1.8534692 -0.3821784 -0.3821784 -0.4919621 1.8534692 14 As 1.8534692 -0.3821784 0.4919621 -0.4919621 1.8534692 0.3821784 0.3821784 0.4919621 1.8534692 15 As 1.8534692 0.3821784 -0.4919621 0.4919621 1.8534692 0.3821784 -0.3821784 0.4919621 1.8534692 16 As 1.8534692 0.3821784 0.4919621 0.4919621 1.8534692 -0.3821784 0.3821784 -0.4919621 1.8534692 17 Se -2.7422005 -0.2771150 0.0832209 -0.6750045 -1.4028718 -0.0902036 -0.0950031 0.0304565 -1.2101020 18 Se -2.7422005 0.2771150 -0.0832209 0.6750045 -1.4028718 -0.0902036 0.0950031 0.0304565 -1.2101020 19 Se -2.7422005 0.2771150 0.0832209 0.6750045 -1.4028718 0.0902036 -0.0950031 -0.0304565 -1.2101020 20 Se -1.4028718 -0.0902036 0.6750045 0.0304565 -1.2101020 0.0950031 0.2771150 -0.0832209 -2.7422005 21 Se -1.2101020 -0.0950031 -0.0304565 0.0832209 -2.7422005 0.2771150 0.0902036 0.6750045 -1.4028718 22 Se -1.2101020 0.0950031 0.0304565 -0.0832209 -2.7422005 0.2771150 -0.0902036 0.6750045 -1.4028718 23 Se -1.4028718 -0.0902036 -0.6750045 0.0304565 -1.2101020 -0.0950031 -0.2771150 0.0832209 -2.7422005 24 Se -1.2101020 -0.0950031 0.0304565 0.0832209 -2.7422005 -0.2771150 -0.0902036 -0.6750045 -1.4028718 25 Se -1.4028718 0.0902036 0.6750045 -0.0304565 -1.2101020 -0.0950031 0.2771150 0.0832209 -2.7422005 26 Se -1.4028718 0.0902036 -0.6750045 -0.0304565 -1.2101020 0.0950031 -0.2771150 -0.0832209 -2.7422005 27 Se -1.2101020 0.0950031 -0.0304565 -0.0832209 -2.7422005 -0.2771150 0.0902036 -0.6750045 -1.4028718 28 Se -2.7422005 -0.2771150 -0.0832209 -0.6750045 -1.4028718 0.0902036 0.0950031 -0.0304565 -1.2101020 ---------------------------------------------------------------------------- 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] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:58:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:58:25]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P2_13 (198) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.801627200000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.801627200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.801627200000000 Atomic positions (fractional): 1 Na 0.82386357842410 0.17613642157590 0.67613642157590 22.990 2 Na 0.67613642157590 0.82386357842410 0.17613642157590 22.990 3 Na 0.17613642157590 0.67613642157590 0.82386357842410 22.990 4 Na 0.32386357842410 0.32386357842410 0.32386357842410 22.990 5 Na 0.18543341141336 0.31456658858664 0.68543341141336 22.990 6 Na 0.31456658858664 0.68543341141336 0.18543341141336 22.990 7 Na 0.68543341141336 0.18543341141336 0.31456658858664 22.990 8 Na 0.81456658858664 0.81456658858664 0.81456658858664 22.990 9 Na 0.41793762513021 0.08206237486979 0.91793762513021 22.990 10 Na 0.08206237486979 0.91793762513021 0.41793762513021 22.990 11 Na 0.91793762513021 0.41793762513021 0.08206237486979 22.990 12 Na 0.58206237486979 0.58206237486979 0.58206237486979 22.990 13 As 0.03156099565602 0.03156099565602 0.03156099565602 74.922 14 As 0.46843900434398 0.96843900434398 0.53156099565602 74.922 15 As 0.96843900434398 0.53156099565602 0.46843900434398 74.922 16 As 0.53156099565602 0.46843900434398 0.96843900434398 74.922 17 Se 0.27170463282785 0.38600167951201 0.00060237052005 78.960 18 Se 0.77170463282785 0.11399832048799 0.99939762947995 78.960 19 Se 0.72829536717215 0.88600167951201 0.49939762947995 78.960 20 Se 0.11399832048799 0.99939762947995 0.77170463282785 78.960 21 Se 0.49939762947995 0.72829536717215 0.88600167951201 78.960 22 Se 0.99939762947995 0.77170463282785 0.11399832048799 78.960 23 Se 0.38600167951201 0.00060237052005 0.27170463282785 78.960 24 Se 0.00060237052005 0.27170463282785 0.38600167951201 78.960 25 Se 0.88600167951201 0.49939762947995 0.72829536717215 78.960 26 Se 0.61399832048799 0.50060237052005 0.22829536717215 78.960 27 Se 0.50060237052005 0.22829536717215 0.61399832048799 78.960 28 Se 0.22829536717215 0.61399832048799 0.50060237052005 78.960 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.801627200000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.801627200000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.801627200000000 Atomic positions (fractional): 1 Na 0.82386357842410 0.17613642157590 0.67613642157590 22.990 > 1 2 Na 0.67613642157590 0.82386357842410 0.17613642157590 22.990 > 2 3 Na 0.17613642157590 0.67613642157590 0.82386357842410 22.990 > 3 4 Na 0.32386357842410 0.32386357842410 0.32386357842410 22.990 > 4 5 Na 0.18543341141336 0.31456658858664 0.68543341141336 22.990 > 5 6 Na 0.31456658858664 0.68543341141336 0.18543341141336 22.990 > 6 7 Na 0.68543341141336 0.18543341141336 0.31456658858664 22.990 > 7 8 Na 0.81456658858664 0.81456658858664 0.81456658858664 22.990 > 8 9 Na 0.41793762513021 0.08206237486979 0.91793762513021 22.990 > 9 10 Na 0.08206237486979 0.91793762513021 0.41793762513021 22.990 > 10 11 Na 0.91793762513021 0.41793762513021 0.08206237486979 22.990 > 11 12 Na 0.58206237486979 0.58206237486979 0.58206237486979 22.990 > 12 13 As 0.03156099565602 0.03156099565602 0.03156099565602 74.922 > 13 14 As 0.46843900434398 0.96843900434398 0.53156099565602 74.922 > 14 15 As 0.96843900434398 0.53156099565602 0.46843900434398 74.922 > 15 16 As 0.53156099565602 0.46843900434398 0.96843900434398 74.922 > 16 17 Se 0.27170463282785 0.38600167951201 0.00060237052005 78.960 > 17 18 Se 0.77170463282785 0.11399832048799 0.99939762947995 78.960 > 18 19 Se 0.72829536717215 0.88600167951201 0.49939762947995 78.960 > 19 20 Se 0.11399832048799 0.99939762947995 0.77170463282785 78.960 > 20 21 Se 0.49939762947995 0.72829536717215 0.88600167951201 78.960 > 21 22 Se 0.99939762947995 0.77170463282785 0.11399832048799 78.960 > 22 23 Se 0.38600167951201 0.00060237052005 0.27170463282785 78.960 > 23 24 Se 0.00060237052005 0.27170463282785 0.38600167951201 78.960 > 24 25 Se 0.88600167951201 0.49939762947995 0.72829536717215 78.960 > 25 26 Se 0.61399832048799 0.50060237052005 0.22829536717215 78.960 > 26 27 Se 0.50060237052005 0.22829536717215 0.61399832048799 78.960 > 27 28 Se 0.22829536717215 0.61399832048799 0.50060237052005 78.960 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.8520513 0.0000000 0.0000000 0.0000000 5.8520513 0.0000000 0.0000000 0.0000000 5.8520513 -------------------------- Born effective charges -------------------------- 1 Na 1.0448448 0.2048235 0.2354472 0.2354472 1.0448448 -0.2048235 0.2048235 -0.2354472 1.0448448 2 Na 1.0448448 0.2048235 -0.2354472 0.2354472 1.0448448 0.2048235 -0.2048235 0.2354472 1.0448448 3 Na 1.0448448 -0.2048235 0.2354472 -0.2354472 1.0448448 0.2048235 0.2048235 0.2354472 1.0448448 4 Na 1.0448448 -0.2048235 -0.2354472 -0.2354472 1.0448448 -0.2048235 -0.2048235 -0.2354472 1.0448448 5 Na 1.0530822 -0.0469060 0.2907909 -0.2907909 1.0530822 -0.0469060 0.0469060 -0.2907909 1.0530822 6 Na 1.0530822 -0.0469060 -0.2907909 -0.2907909 1.0530822 0.0469060 -0.0469060 0.2907909 1.0530822 7 Na 1.0530822 0.0469060 -0.2907909 0.2907909 1.0530822 -0.0469060 -0.0469060 -0.2907909 1.0530822 8 Na 1.0530822 0.0469060 0.2907909 0.2907909 1.0530822 0.0469060 0.0469060 0.2907909 1.0530822 9 Na 1.4037782 0.0869993 0.1819799 -0.1819799 1.4037782 0.0869993 -0.0869993 -0.1819799 1.4037782 10 Na 1.4037782 0.0869993 -0.1819799 -0.1819799 1.4037782 -0.0869993 0.0869993 0.1819799 1.4037782 11 Na 1.4037782 -0.0869993 -0.1819799 0.1819799 1.4037782 0.0869993 0.0869993 -0.1819799 1.4037782 12 Na 1.4037782 -0.0869993 0.1819799 0.1819799 1.4037782 -0.0869993 -0.0869993 0.1819799 1.4037782 13 As 1.8534692 -0.3821784 -0.4919621 -0.4919621 1.8534692 -0.3821784 -0.3821784 -0.4919621 1.8534692 14 As 1.8534692 -0.3821784 0.4919621 -0.4919621 1.8534692 0.3821784 0.3821784 0.4919621 1.8534692 15 As 1.8534692 0.3821784 -0.4919621 0.4919621 1.8534692 0.3821784 -0.3821784 0.4919621 1.8534692 16 As 1.8534692 0.3821784 0.4919621 0.4919621 1.8534692 -0.3821784 0.3821784 -0.4919621 1.8534692 17 Se -2.7422005 -0.2771150 0.0832209 -0.6750045 -1.4028718 -0.0902036 -0.0950031 0.0304565 -1.2101020 18 Se -2.7422005 0.2771150 -0.0832209 0.6750045 -1.4028718 -0.0902036 0.0950031 0.0304565 -1.2101020 19 Se -2.7422005 0.2771150 0.0832209 0.6750045 -1.4028718 0.0902036 -0.0950031 -0.0304565 -1.2101020 20 Se -1.4028718 -0.0902036 0.6750045 0.0304565 -1.2101020 0.0950031 0.2771150 -0.0832209 -2.7422005 21 Se -1.2101020 -0.0950031 -0.0304565 0.0832209 -2.7422005 0.2771150 0.0902036 0.6750045 -1.4028718 22 Se -1.2101020 0.0950031 0.0304565 -0.0832209 -2.7422005 0.2771150 -0.0902036 0.6750045 -1.4028718 23 Se -1.4028718 -0.0902036 -0.6750045 0.0304565 -1.2101020 -0.0950031 -0.2771150 0.0832209 -2.7422005 24 Se -1.2101020 -0.0950031 0.0304565 0.0832209 -2.7422005 -0.2771150 -0.0902036 -0.6750045 -1.4028718 25 Se -1.4028718 0.0902036 0.6750045 -0.0304565 -1.2101020 -0.0950031 0.2771150 0.0832209 -2.7422005 26 Se -1.4028718 0.0902036 -0.6750045 -0.0304565 -1.2101020 0.0950031 -0.2771150 -0.0832209 -2.7422005 27 Se -1.2101020 0.0950031 -0.0304565 -0.0832209 -2.7422005 -0.2771150 0.0902036 -0.6750045 -1.4028718 28 Se -2.7422005 -0.2771150 -0.0832209 -0.6750045 -1.4028718 0.0902036 0.0950031 -0.0304565 -1.2101020 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) 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 ... [ 6 6 6 ] 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: 0.47, Number of G-points: 305, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/24) ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 24 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 1.414 ( 0.000 0.000 0.000) 0.000 1.414 ( 0.000 0.000 0.000) 0.000 1.508 ( 0.000 0.000 0.000) 0.000 1.508 ( 0.000 0.000 0.000) 0.000 1.508 ( 0.000 0.000 0.000) 0.000 1.567 ( 0.000 0.000 0.000) 0.000 1.665 ( 0.000 0.000 0.000) 0.000 1.665 ( 0.000 0.000 0.000) 0.000 1.665 ( 0.000 0.000 0.000) 0.000 1.713 ( 0.000 0.000 0.000) 0.000 1.713 ( 0.000 0.000 0.000) 0.000 1.746 ( 0.000 0.000 0.000) 0.000 1.746 ( 0.000 0.000 0.000) 0.000 1.746 ( 0.000 0.000 0.000) 0.000 1.887 ( 0.000 0.000 0.000) 0.000 2.068 ( 0.000 0.000 0.000) 0.000 2.068 ( 0.000 0.000 0.000) 0.000 2.068 ( 0.000 0.000 0.000) 0.000 2.483 ( 0.000 0.000 0.000) 0.000 2.483 ( 0.000 0.000 0.000) 0.000 2.483 ( 0.000 0.000 0.000) 0.000 2.583 ( 0.000 0.000 0.000) 0.000 2.583 ( 0.000 0.000 0.000) 0.000 2.765 ( 0.000 0.000 0.000) 0.000 2.765 ( 0.000 0.000 0.000) 0.000 2.765 ( 0.000 0.000 0.000) 0.000 3.010 ( 0.000 0.000 0.000) 0.000 3.010 ( 0.000 0.000 0.000) 0.000 3.010 ( 0.000 0.000 0.000) 0.000 3.201 ( 0.000 0.000 0.000) 0.000 3.201 ( 0.000 0.000 0.000) 0.000 3.201 ( 0.000 0.000 0.000) 0.000 3.317 ( 0.000 0.000 0.000) 0.000 3.374 ( 0.000 0.000 0.000) 0.000 3.374 ( 0.000 0.000 0.000) 0.000 3.394 ( 0.000 0.000 0.000) 0.000 3.394 ( 0.000 0.000 0.000) 0.000 3.394 ( 0.000 0.000 0.000) 0.000 3.611 ( 0.000 0.000 0.000) 0.000 3.611 ( 0.000 0.000 0.000) 0.000 3.611 ( 0.000 0.000 0.000) 0.000 3.684 ( 0.000 0.000 0.000) 0.000 3.684 ( 0.000 0.000 0.000) 0.000 3.684 ( 0.000 0.000 0.000) 0.000 3.874 ( 0.000 0.000 0.000) 0.000 4.309 ( 0.000 0.000 0.000) 0.000 4.309 ( 0.000 0.000 0.000) 0.000 4.309 ( 0.000 0.000 0.000) 0.000 4.521 ( 0.000 0.000 0.000) 0.000 4.534 ( 0.000 0.000 0.000) 0.000 4.534 ( 0.000 0.000 0.000) 0.000 4.534 ( 0.000 0.000 0.000) 0.000 4.553 ( 0.000 0.000 0.000) 0.000 4.553 ( 0.000 0.000 0.000) 0.000 4.704 ( 0.000 0.000 0.000) 0.000 4.704 ( 0.000 0.000 0.000) 0.000 4.704 ( 0.000 0.000 0.000) 0.000 4.926 ( 0.000 0.000 0.000) 0.000 4.926 ( 0.000 0.000 0.000) 0.000 4.926 ( 0.000 0.000 0.000) 0.000 5.147 ( 0.000 0.000 0.000) 0.000 5.147 ( 0.000 0.000 0.000) 0.000 5.147 ( 0.000 0.000 0.000) 0.000 5.160 ( 0.000 0.000 0.000) 0.000 5.160 ( 0.000 0.000 0.000) 0.000 5.233 ( 0.000 0.000 0.000) 0.000 5.593 ( 0.000 0.000 0.000) 0.000 5.593 ( 0.000 0.000 0.000) 0.000 5.593 ( 0.000 0.000 0.000) 0.000 7.100 ( 0.000 0.000 0.000) 0.000 7.117 ( 0.000 0.000 0.000) 0.000 7.117 ( 0.000 0.000 0.000) 0.000 7.117 ( 0.000 0.000 0.000) 0.000 7.117 ( 0.000 0.000 0.000) 0.000 7.117 ( 0.000 0.000 0.000) 0.000 7.164 ( 0.000 0.000 0.000) 0.000 7.164 ( 0.000 0.000 0.000) 0.000 7.164 ( 0.000 0.000 0.000) 0.000 7.482 ( 0.000 0.000 0.000) 0.000 7.482 ( 0.000 0.000 0.000) 0.000 7.482 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/24) ======================= q-point: ( 0.17 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.289 ( 15.205 0.000 0.000) 15.205 0.313 ( 16.400 0.000 0.000) 16.400 0.413 ( 19.910 0.000 0.000) 19.910 1.319 ( -8.555 0.000 0.000) 8.555 1.364 ( -9.948 0.000 0.000) 9.948 1.375 ( -9.181 0.000 0.000) 9.181 1.425 ( -1.223 0.000 0.000) 1.223 1.571 ( -1.695 0.000 0.000) 1.695 1.590 ( -0.142 0.000 0.000) 0.142 1.597 ( 1.183 0.000 0.000) 1.183 1.681 ( 0.302 0.000 0.000) 0.302 1.717 ( 0.934 0.000 0.000) 0.934 1.730 ( 0.415 0.000 0.000) 0.415 1.742 ( 5.803 0.000 0.000) 5.803 1.744 ( 3.311 0.000 0.000) 3.311 1.796 ( 2.617 0.000 0.000) 2.617 1.837 ( 4.825 0.000 0.000) 4.825 1.904 ( 1.184 0.000 0.000) 1.184 2.054 ( -0.431 0.000 0.000) 0.431 2.080 ( 1.340 0.000 0.000) 1.340 2.106 ( 2.511 0.000 0.000) 2.511 2.402 ( -6.077 0.000 0.000) 6.077 2.448 ( -2.062 0.000 0.000) 2.062 2.495 ( -0.615 0.000 0.000) 0.615 2.586 ( 0.631 0.000 0.000) 0.631 2.646 ( 5.012 0.000 0.000) 5.012 2.700 ( -3.152 0.000 0.000) 3.152 2.804 ( 3.199 0.000 0.000) 3.199 2.838 ( 4.011 0.000 0.000) 4.011 3.002 ( -0.459 0.000 0.000) 0.459 3.003 ( -0.842 0.000 0.000) 0.842 3.012 ( -0.059 0.000 0.000) 0.059 3.211 ( 1.042 0.000 0.000) 1.042 3.239 ( 2.993 0.000 0.000) 2.993 3.246 ( -2.520 0.000 0.000) 2.520 3.330 ( 0.162 0.000 0.000) 0.162 3.336 ( -2.968 0.000 0.000) 2.968 3.375 ( 0.175 0.000 0.000) 0.175 3.387 ( 0.132 0.000 0.000) 0.132 3.430 ( -0.295 0.000 0.000) 0.295 3.516 ( 2.567 0.000 0.000) 2.567 3.590 ( -1.331 0.000 0.000) 1.331 3.616 ( -1.335 0.000 0.000) 1.335 3.623 ( 0.998 0.000 0.000) 0.998 3.695 ( 2.319 0.000 0.000) 2.319 3.718 ( 2.315 0.000 0.000) 2.315 3.789 ( -2.337 0.000 0.000) 2.337 3.896 ( 1.449 0.000 0.000) 1.449 4.266 ( -4.200 0.000 0.000) 4.200 4.302 ( -6.975 0.000 0.000) 6.975 4.312 ( -0.136 0.000 0.000) 0.136 4.448 ( -3.989 0.000 0.000) 3.989 4.503 ( -2.167 0.000 0.000) 2.167 4.535 ( -1.024 0.000 0.000) 1.024 4.566 ( 1.000 0.000 0.000) 1.000 4.582 ( 1.326 0.000 0.000) 1.326 4.660 ( 0.274 0.000 0.000) 0.274 4.670 ( -1.913 0.000 0.000) 1.913 4.698 ( -1.876 0.000 0.000) 1.876 4.773 ( -0.931 0.000 0.000) 0.931 4.868 ( 0.212 0.000 0.000) 0.212 5.016 ( -6.899 0.000 0.000) 6.899 5.023 ( 3.402 0.000 0.000) 3.402 5.125 ( -1.140 0.000 0.000) 1.140 5.143 ( 0.050 0.000 0.000) 0.050 5.170 ( 0.239 0.000 0.000) 0.239 5.201 ( 5.185 0.000 0.000) 5.185 5.277 ( 4.795 0.000 0.000) 4.795 5.306 ( 6.260 0.000 0.000) 6.260 5.581 ( -1.263 0.000 0.000) 1.263 5.618 ( 2.310 0.000 0.000) 2.310 5.806 ( -1.881 0.000 0.000) 1.881 7.091 ( -1.282 0.000 0.000) 1.282 7.104 ( -1.100 0.000 0.000) 1.100 7.107 ( -0.003 0.000 0.000) 0.003 7.112 ( 0.313 0.000 0.000) 0.313 7.133 ( -0.154 0.000 0.000) 0.154 7.148 ( -0.137 0.000 0.000) 0.137 7.173 ( 0.966 0.000 0.000) 0.966 7.182 ( 0.958 0.000 0.000) 0.958 7.428 ( 0.774 0.000 0.000) 0.774 7.477 ( -0.205 0.000 0.000) 0.205 7.495 ( 0.995 0.000 0.000) 0.995 7.657 ( -1.635 0.000 0.000) 1.635 ======================= Grid point 2 (3/24) ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.574 ( 14.807 0.000 0.000) 14.807 0.619 ( 15.797 0.000 0.000) 15.797 0.725 ( 12.873 0.000 0.000) 12.873 1.115 ( -12.520 0.000 0.000) 12.520 1.152 ( -11.600 0.000 0.000) 11.600 1.161 ( -12.372 0.000 0.000) 12.372 1.430 ( 1.179 0.000 0.000) 1.179 1.512 ( -2.868 0.000 0.000) 2.868 1.598 ( 2.195 0.000 0.000) 2.195 1.650 ( 2.400 0.000 0.000) 2.400 1.688 ( 0.208 0.000 0.000) 0.208 1.720 ( -0.772 0.000 0.000) 0.772 1.745 ( 1.567 0.000 0.000) 1.567 1.797 ( 1.811 0.000 0.000) 1.811 1.831 ( 1.052 0.000 0.000) 1.052 1.872 ( -1.101 0.000 0.000) 1.101 1.896 ( 7.261 0.000 0.000) 7.261 1.946 ( 4.903 0.000 0.000) 4.903 2.038 ( -1.780 0.000 0.000) 1.780 2.121 ( 3.042 0.000 0.000) 3.042 2.133 ( -0.656 0.000 0.000) 0.656 2.285 ( -5.438 0.000 0.000) 5.438 2.428 ( -0.157 0.000 0.000) 0.157 2.465 ( -2.193 0.000 0.000) 2.193 2.610 ( 1.614 0.000 0.000) 1.614 2.657 ( -1.391 0.000 0.000) 1.391 2.751 ( 6.046 0.000 0.000) 6.046 2.888 ( 5.274 0.000 0.000) 5.274 2.898 ( 1.304 0.000 0.000) 1.304 2.987 ( -0.518 0.000 0.000) 0.518 2.995 ( -0.144 0.000 0.000) 0.144 3.009 ( -0.402 0.000 0.000) 0.402 3.216 ( -0.849 0.000 0.000) 0.849 3.229 ( -0.115 0.000 0.000) 0.115 3.280 ( 0.189 0.000 0.000) 0.189 3.299 ( 0.970 0.000 0.000) 0.970 3.324 ( -0.729 0.000 0.000) 0.729 3.368 ( -1.576 0.000 0.000) 1.576 3.374 ( -1.360 0.000 0.000) 1.360 3.376 ( -3.998 0.000 0.000) 3.998 3.519 ( -1.305 0.000 0.000) 1.305 3.568 ( -1.617 0.000 0.000) 1.617 3.633 ( 2.609 0.000 0.000) 2.609 3.651 ( 1.623 0.000 0.000) 1.623 3.753 ( 3.812 0.000 0.000) 3.812 3.759 ( -0.459 0.000 0.000) 0.459 3.767 ( 2.107 0.000 0.000) 2.107 3.910 ( -0.538 0.000 0.000) 0.538 4.162 ( -6.574 0.000 0.000) 6.574 4.168 ( -5.123 0.000 0.000) 5.123 4.320 ( 1.868 0.000 0.000) 1.868 4.411 ( 0.094 0.000 0.000) 0.094 4.452 ( -2.964 0.000 0.000) 2.964 4.507 ( -2.488 0.000 0.000) 2.488 4.583 ( 0.696 0.000 0.000) 0.696 4.595 ( 0.184 0.000 0.000) 0.184 4.640 ( -0.633 0.000 0.000) 0.633 4.658 ( -0.421 0.000 0.000) 0.421 4.674 ( -0.596 0.000 0.000) 0.596 4.730 ( -3.523 0.000 0.000) 3.523 4.889 ( 1.074 0.000 0.000) 1.074 4.924 ( -2.538 0.000 0.000) 2.538 5.063 ( 1.342 0.000 0.000) 1.342 5.105 ( -1.040 0.000 0.000) 1.040 5.148 ( 0.450 0.000 0.000) 0.450 5.169 ( -0.303 0.000 0.000) 0.303 5.310 ( 5.414 0.000 0.000) 5.414 5.365 ( 3.573 0.000 0.000) 3.573 5.406 ( 4.416 0.000 0.000) 4.416 5.545 ( -2.538 0.000 0.000) 2.538 5.668 ( 2.695 0.000 0.000) 2.695 5.762 ( -2.520 0.000 0.000) 2.520 7.072 ( -0.654 0.000 0.000) 0.654 7.082 ( -1.046 0.000 0.000) 1.046 7.099 ( -0.215 0.000 0.000) 0.215 7.118 ( -0.970 0.000 0.000) 0.970 7.132 ( 1.054 0.000 0.000) 1.054 7.151 ( 0.033 0.000 0.000) 0.033 7.190 ( 0.836 0.000 0.000) 0.836 7.198 ( 0.609 0.000 0.000) 0.609 7.446 ( 0.984 0.000 0.000) 0.984 7.472 ( -0.353 0.000 0.000) 0.353 7.522 ( 1.828 0.000 0.000) 1.828 7.615 ( -2.619 0.000 0.000) 2.619 ======================= Grid point 3 (4/24) ======================= q-point: (-0.50 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( -11.280 0.000 0.000) 11.280 0.839 ( 11.280 0.000 0.000) 11.280 0.906 ( -14.293 0.000 0.000) 14.293 0.906 ( 14.293 0.000 0.000) 14.293 0.954 ( -7.276 0.000 0.000) 7.276 0.954 ( 7.276 0.000 0.000) 7.276 1.465 ( -2.234 0.000 0.000) 2.234 1.465 ( 2.234 0.000 0.000) 2.234 1.659 ( -2.580 0.000 0.000) 2.580 1.659 ( 2.580 0.000 0.000) 2.580 1.691 ( -0.655 0.000 0.000) 0.655 1.691 ( 0.655 0.000 0.000) 0.655 1.793 ( -2.424 0.000 0.000) 2.424 1.793 ( 2.424 0.000 0.000) 2.424 1.843 ( -0.811 0.000 0.000) 0.811 1.843 ( 0.811 0.000 0.000) 0.811 1.980 ( -3.769 0.000 0.000) 3.769 1.980 ( 3.769 0.000 0.000) 3.769 2.073 ( -5.498 0.000 0.000) 5.498 2.073 ( 5.498 0.000 0.000) 5.498 2.195 ( -4.523 0.000 0.000) 4.523 2.195 ( 4.523 0.000 0.000) 4.523 2.434 ( -0.841 0.000 0.000) 0.841 2.434 ( 0.841 0.000 0.000) 0.841 2.636 ( -1.100 0.000 0.000) 1.100 2.636 ( 1.100 0.000 0.000) 1.100 2.861 ( -4.745 0.000 0.000) 4.745 2.861 ( 4.745 0.000 0.000) 4.745 2.979 ( -3.278 0.000 0.000) 3.278 2.979 ( 3.278 0.000 0.000) 3.278 2.990 ( -0.790 0.000 0.000) 0.790 2.990 ( 0.790 0.000 0.000) 0.790 3.210 ( -0.403 0.000 0.000) 0.403 3.210 ( 0.403 0.000 0.000) 0.403 3.303 ( -1.602 0.000 0.000) 1.602 3.303 ( 1.602 0.000 0.000) 1.602 3.330 ( -1.831 0.000 0.000) 1.831 3.330 ( 1.831 0.000 0.000) 1.831 3.339 ( -0.884 0.000 0.000) 0.884 3.339 ( 0.884 0.000 0.000) 0.884 3.528 ( -2.008 0.000 0.000) 2.008 3.528 ( 2.008 0.000 0.000) 2.008 3.665 ( -0.445 0.000 0.000) 0.445 3.665 ( 0.445 0.000 0.000) 0.445 3.769 ( -0.948 0.000 0.000) 0.948 3.769 ( 0.948 0.000 0.000) 0.948 3.852 ( -5.266 0.000 0.000) 5.266 3.852 ( 5.266 0.000 0.000) 5.266 4.104 ( -0.854 0.000 0.000) 0.854 4.104 ( 0.854 0.000 0.000) 0.854 4.388 ( -4.133 0.000 0.000) 4.133 4.388 ( 4.133 0.000 0.000) 4.133 4.443 ( -3.212 0.000 0.000) 3.212 4.443 ( 3.212 0.000 0.000) 3.212 4.593 ( -0.354 0.000 0.000) 0.354 4.593 ( 0.354 0.000 0.000) 0.354 4.647 ( -0.820 0.000 0.000) 0.820 4.647 ( 0.820 0.000 0.000) 0.820 4.677 ( -1.275 0.000 0.000) 1.275 4.677 ( 1.275 0.000 0.000) 1.275 4.902 ( -0.500 0.000 0.000) 0.500 4.902 ( 0.500 0.000 0.000) 0.500 5.085 ( -1.098 0.000 0.000) 1.098 5.085 ( 1.098 0.000 0.000) 1.098 5.159 ( -0.645 0.000 0.000) 0.645 5.159 ( 0.645 0.000 0.000) 0.645 5.382 ( -1.753 0.000 0.000) 1.753 5.382 ( 1.753 0.000 0.000) 1.753 5.485 ( -3.813 0.000 0.000) 3.813 5.485 ( 3.813 0.000 0.000) 3.813 5.715 ( -2.374 0.000 0.000) 2.374 5.715 ( 2.374 0.000 0.000) 2.374 7.069 ( -0.321 0.000 0.000) 0.321 7.069 ( 0.321 0.000 0.000) 0.321 7.103 ( -0.550 0.000 0.000) 0.550 7.103 ( 0.550 0.000 0.000) 0.550 7.147 ( -0.513 0.000 0.000) 0.513 7.147 ( 0.513 0.000 0.000) 0.513 7.202 ( -0.276 0.000 0.000) 0.276 7.202 ( 0.276 0.000 0.000) 0.276 7.462 ( -0.714 0.000 0.000) 0.714 7.462 ( 0.714 0.000 0.000) 0.714 7.564 ( -2.598 0.000 0.000) 2.598 7.564 ( 2.598 0.000 0.000) 2.598 ======================= Grid point 8 (5/24) ======================= q-point: ( 0.17 0.17 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.265 ( 7.390 5.012 0.000) 8.929 0.418 ( 9.518 11.282 0.000) 14.761 0.655 ( 15.461 15.130 0.000) 21.632 1.215 ( -8.034 -8.707 0.000) 11.847 1.255 ( -8.506 -7.393 0.000) 11.270 1.382 ( -0.807 -2.119 0.000) 2.267 1.396 ( -5.668 -2.893 0.000) 6.364 1.520 ( -0.182 -3.058 0.000) 3.063 1.571 ( -0.999 -3.259 0.000) 3.409 1.586 ( -3.970 -0.035 0.000) 3.970 1.677 ( 2.831 0.526 0.000) 2.879 1.715 ( 0.480 0.472 0.000) 0.673 1.739 ( 0.173 3.624 0.000) 3.628 1.788 ( 3.315 1.010 0.000) 3.465 1.801 ( 4.590 4.046 0.000) 6.118 1.828 ( 0.749 3.958 0.000) 4.028 1.843 ( 2.015 -0.065 0.000) 2.016 1.913 ( 1.218 1.167 0.000) 1.687 2.053 ( -0.798 -0.196 0.000) 0.822 2.102 ( 0.979 1.484 0.000) 1.777 2.115 ( 1.958 0.779 0.000) 2.107 2.359 ( -3.435 -4.023 0.000) 5.290 2.429 ( -2.524 -1.498 0.000) 2.935 2.479 ( -0.754 -0.929 0.000) 1.196 2.618 ( 1.953 1.225 0.000) 2.306 2.655 ( 2.208 3.132 0.000) 3.832 2.681 ( -1.352 -1.553 0.000) 2.059 2.832 ( 2.359 2.720 0.000) 3.600 2.866 ( 2.877 2.596 0.000) 3.875 2.984 ( -1.241 -1.248 0.000) 1.760 2.999 ( -0.288 -0.131 0.000) 0.317 3.019 ( 0.073 0.218 0.000) 0.230 3.211 ( -0.314 0.585 0.000) 0.664 3.244 ( 1.545 0.647 0.000) 1.675 3.292 ( 2.192 1.792 0.000) 2.832 3.311 ( -1.276 -1.947 0.000) 2.328 3.360 ( 0.792 1.325 0.000) 1.544 3.375 ( -0.541 -0.319 0.000) 0.629 3.402 ( 1.562 1.168 0.000) 1.951 3.433 ( -0.691 0.533 0.000) 0.873 3.516 ( 2.345 0.354 0.000) 2.372 3.572 ( -1.674 -0.771 0.000) 1.843 3.621 ( 1.936 -0.611 0.000) 2.030 3.661 ( -1.810 1.828 0.000) 2.572 3.695 ( 1.760 0.501 0.000) 1.830 3.719 ( -0.147 0.596 0.000) 0.614 3.764 ( -0.531 -1.011 0.000) 1.142 3.902 ( 0.554 0.688 0.000) 0.884 4.232 ( -3.238 -3.208 0.000) 4.559 4.277 ( -0.797 -3.335 0.000) 3.429 4.308 ( -4.707 -1.237 0.000) 4.867 4.393 ( -3.849 -4.354 0.000) 5.811 4.458 ( -2.682 -4.808 0.000) 5.505 4.497 ( -1.567 -2.002 0.000) 2.542 4.537 ( -2.388 -0.712 0.000) 2.492 4.553 ( -2.384 -2.367 0.000) 3.359 4.646 ( -0.344 -0.255 0.000) 0.429 4.663 ( -1.675 -2.218 0.000) 2.780 4.687 ( -0.064 0.418 0.000) 0.423 4.774 ( -0.545 0.248 0.000) 0.599 4.875 ( 1.590 2.450 0.000) 2.921 5.003 ( 1.738 -0.994 0.000) 2.002 5.060 ( -2.543 -1.438 0.000) 2.921 5.112 ( -1.020 -0.968 0.000) 1.406 5.184 ( 2.079 2.612 0.000) 3.339 5.241 ( 3.436 5.090 0.000) 6.141 5.262 ( 4.238 1.166 0.000) 4.395 5.282 ( 3.564 3.750 0.000) 5.173 5.327 ( 3.318 4.317 0.000) 5.445 5.597 ( 1.910 -1.749 0.000) 2.590 5.604 ( -1.394 2.195 0.000) 2.600 5.782 ( -2.012 -2.039 0.000) 2.865 7.068 ( -0.980 -0.915 0.000) 1.341 7.088 ( -1.193 -1.041 0.000) 1.583 7.098 ( -0.825 -1.080 0.000) 1.359 7.119 ( 0.853 0.929 0.000) 1.261 7.136 ( -0.738 -1.120 0.000) 1.341 7.159 ( 0.345 1.083 0.000) 1.137 7.182 ( 1.113 0.940 0.000) 1.457 7.202 ( 1.230 0.988 0.000) 1.577 7.430 ( 0.456 0.558 0.000) 0.721 7.476 ( -0.049 -0.112 0.000) 0.122 7.500 ( 0.638 0.635 0.000) 0.900 7.645 ( -1.343 -1.356 0.000) 1.908 ======================= Grid point 9 (6/24) ======================= q-point: ( 0.33 0.17 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( 14.203 -6.490 0.000) 15.615 0.628 ( 12.048 5.304 0.000) 13.164 0.886 ( 6.895 8.315 0.000) 10.802 1.029 ( -10.806 -7.063 0.000) 12.909 1.090 ( -8.590 -3.331 0.000) 9.213 1.219 ( -9.914 2.673 0.000) 10.268 1.393 ( 1.986 -1.982 0.000) 2.806 1.501 ( -3.195 -0.654 0.000) 3.261 1.571 ( 2.764 -2.772 0.000) 3.914 1.596 ( 4.051 -5.548 0.000) 6.869 1.702 ( -0.886 -2.818 0.000) 2.954 1.722 ( -0.061 3.743 0.000) 3.744 1.754 ( 1.038 1.657 0.000) 1.955 1.816 ( -0.901 2.217 0.000) 2.393 1.836 ( 0.948 0.949 0.000) 1.341 1.874 ( 0.886 0.266 0.000) 0.925 1.916 ( 4.168 1.131 0.000) 4.319 1.942 ( 4.320 0.100 0.000) 4.321 2.020 ( -2.755 -2.070 0.000) 3.447 2.106 ( -0.395 0.055 0.000) 0.398 2.168 ( 2.770 1.274 0.000) 3.049 2.285 ( -3.970 0.029 0.000) 3.970 2.399 ( -0.034 -2.247 0.000) 2.247 2.458 ( -1.746 -0.990 0.000) 2.007 2.637 ( 0.656 2.732 0.000) 2.810 2.655 ( -0.697 0.045 0.000) 0.699 2.746 ( 5.850 0.159 0.000) 5.852 2.896 ( 4.119 0.804 0.000) 4.197 2.910 ( 0.359 1.207 0.000) 1.260 2.971 ( 0.598 -0.139 0.000) 0.614 2.995 ( -0.192 -0.091 0.000) 0.213 3.014 ( -0.503 0.370 0.000) 0.625 3.207 ( 0.210 0.714 0.000) 0.744 3.253 ( -1.376 0.219 0.000) 1.393 3.289 ( -0.192 0.112 0.000) 0.223 3.329 ( 0.243 1.506 0.000) 1.525 3.350 ( 0.166 2.458 0.000) 2.464 3.381 ( -0.122 1.761 0.000) 1.765 3.401 ( -1.477 2.541 0.000) 2.940 3.412 ( -0.881 2.789 0.000) 2.925 3.538 ( -1.821 0.341 0.000) 1.852 3.550 ( -0.902 -0.299 0.000) 0.950 3.632 ( 1.279 -0.021 0.000) 1.279 3.654 ( 0.765 0.297 0.000) 0.820 3.701 ( 1.182 -3.302 0.000) 3.507 3.752 ( 1.207 -1.540 0.000) 1.957 3.788 ( 2.795 1.571 0.000) 3.206 3.906 ( -0.542 -0.120 0.000) 0.555 4.153 ( -4.458 -1.452 0.000) 4.689 4.170 ( -6.650 0.578 0.000) 6.675 4.291 ( 1.327 -3.742 0.000) 3.971 4.337 ( -1.173 -6.450 0.000) 6.556 4.427 ( -2.326 -3.661 0.000) 4.338 4.463 ( -1.010 -6.018 0.000) 6.102 4.501 ( -1.581 -1.956 0.000) 2.515 4.517 ( -1.286 -4.627 0.000) 4.803 4.639 ( -0.440 -1.157 0.000) 1.238 4.642 ( -0.587 -1.091 0.000) 1.239 4.690 ( 0.410 1.304 0.000) 1.367 4.743 ( -2.313 1.006 0.000) 2.522 4.915 ( 2.228 3.440 0.000) 4.099 5.002 ( -2.761 2.578 0.000) 3.778 5.035 ( 1.524 -1.416 0.000) 2.081 5.091 ( -1.230 -0.786 0.000) 1.460 5.214 ( 1.128 5.371 0.000) 5.488 5.251 ( -0.840 6.153 0.000) 6.210 5.332 ( 4.540 2.330 0.000) 5.103 5.377 ( 3.267 0.961 0.000) 3.405 5.417 ( 4.956 1.566 0.000) 5.197 5.565 ( -2.711 1.814 0.000) 3.262 5.645 ( 2.762 -2.141 0.000) 3.495 5.739 ( -2.378 -2.107 0.000) 3.177 7.058 ( -0.338 -0.994 0.000) 1.050 7.068 ( -0.857 -1.127 0.000) 1.416 7.083 ( -0.314 -1.167 0.000) 1.209 7.114 ( -1.215 -0.679 0.000) 1.392 7.141 ( 0.998 0.622 0.000) 1.176 7.160 ( -0.071 0.933 0.000) 0.936 7.203 ( 0.964 1.151 0.000) 1.501 7.218 ( 0.407 1.316 0.000) 1.378 7.445 ( 0.983 0.129 0.000) 0.991 7.473 ( -0.334 0.057 0.000) 0.339 7.521 ( 1.657 0.083 0.000) 1.659 7.608 ( -2.407 -0.800 0.000) 2.536 ======================= Grid point 10 (7/24) ======================= q-point: (-0.50 0.17 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.762 ( -13.311 -8.919 0.000) 16.023 0.762 ( 13.311 -8.919 0.000) 16.023 0.857 ( -11.221 0.765 0.000) 11.247 0.857 ( 11.221 0.765 0.000) 11.247 1.067 ( -5.824 5.927 0.000) 8.310 1.067 ( 5.824 5.927 0.000) 8.310 1.443 ( -2.916 -1.192 0.000) 3.150 1.443 ( 2.916 -1.192 0.000) 3.150 1.654 ( -3.945 -2.414 0.000) 4.625 1.654 ( 3.945 -2.414 0.000) 4.625 1.683 ( -4.579 -0.895 0.000) 4.665 1.683 ( 4.579 -0.895 0.000) 4.665 1.773 ( -1.582 0.900 0.000) 1.820 1.773 ( 1.582 0.900 0.000) 1.820 1.866 ( -1.626 1.402 0.000) 2.147 1.866 ( 1.626 1.402 0.000) 2.147 1.960 ( -2.975 -1.932 0.000) 3.547 1.960 ( 2.975 -1.932 0.000) 3.547 2.061 ( -4.845 -0.631 0.000) 4.885 2.061 ( 4.845 -0.631 0.000) 4.885 2.220 ( -2.991 1.792 0.000) 3.486 2.220 ( 2.991 1.792 0.000) 3.486 2.420 ( -1.898 -1.534 0.000) 2.440 2.420 ( 1.898 -1.534 0.000) 2.440 2.647 ( -0.351 1.501 0.000) 1.542 2.647 ( 0.351 1.501 0.000) 1.542 2.855 ( -5.000 -0.460 0.000) 5.021 2.855 ( 5.000 -0.460 0.000) 5.021 2.975 ( -2.400 -0.173 0.000) 2.406 2.975 ( 2.400 -0.173 0.000) 2.406 2.996 ( -0.989 1.058 0.000) 1.449 2.996 ( 0.989 1.058 0.000) 1.449 3.221 ( -1.295 1.083 0.000) 1.688 3.221 ( 1.295 1.083 0.000) 1.688 3.301 ( -1.547 -0.235 0.000) 1.564 3.301 ( 1.547 -0.235 0.000) 1.564 3.369 ( -0.929 3.422 0.000) 3.546 3.369 ( 0.929 3.422 0.000) 3.546 3.391 ( -1.009 3.921 0.000) 4.049 3.391 ( 1.009 3.921 0.000) 4.049 3.526 ( -1.011 -0.131 0.000) 1.020 3.526 ( 1.011 -0.131 0.000) 1.020 3.657 ( -0.615 -0.686 0.000) 0.922 3.657 ( 0.615 -0.686 0.000) 0.922 3.739 ( -2.002 -2.558 0.000) 3.248 3.739 ( 2.002 -2.558 0.000) 3.248 3.861 ( -4.120 0.754 0.000) 4.188 3.861 ( 4.120 0.754 0.000) 4.188 4.102 ( -0.106 -0.265 0.000) 0.286 4.102 ( 0.106 -0.265 0.000) 0.286 4.326 ( -1.148 -6.574 0.000) 6.673 4.326 ( 1.148 -6.574 0.000) 6.673 4.418 ( -2.228 -2.606 0.000) 3.428 4.418 ( 2.228 -2.606 0.000) 3.428 4.498 ( -0.731 -4.944 0.000) 4.998 4.498 ( 0.731 -4.944 0.000) 4.998 4.635 ( -0.119 -1.221 0.000) 1.227 4.635 ( 0.119 -1.221 0.000) 1.227 4.706 ( -1.381 1.477 0.000) 2.022 4.706 ( 1.381 1.477 0.000) 2.022 4.956 ( -2.189 3.555 0.000) 4.175 4.956 ( 2.189 3.555 0.000) 4.175 5.064 ( -1.528 -0.949 0.000) 1.799 5.064 ( 1.528 -0.949 0.000) 1.799 5.234 ( -1.005 5.846 0.000) 5.932 5.234 ( 1.005 5.846 0.000) 5.932 5.394 ( -1.479 1.164 0.000) 1.882 5.394 ( 1.479 1.164 0.000) 1.882 5.502 ( -3.932 1.668 0.000) 4.272 5.502 ( 3.932 1.668 0.000) 4.272 5.694 ( -2.399 -2.066 0.000) 3.166 5.694 ( 2.399 -2.066 0.000) 3.166 7.056 ( -0.277 -1.069 0.000) 1.104 7.056 ( 0.277 -1.069 0.000) 1.104 7.092 ( -1.003 -0.906 0.000) 1.352 7.092 ( 1.003 -0.906 0.000) 1.352 7.155 ( -0.476 0.750 0.000) 0.889 7.155 ( 0.476 0.750 0.000) 0.889 7.217 ( -0.449 1.238 0.000) 1.317 7.217 ( 0.449 1.238 0.000) 1.317 7.462 ( -0.781 0.077 0.000) 0.785 7.462 ( 0.781 0.077 0.000) 0.785 7.561 ( -2.431 -0.334 0.000) 2.454 7.561 ( 2.431 -0.334 0.000) 2.454 ======================= Grid point 15 (8/24) ======================= q-point: ( 0.17 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.462 ( -5.708 13.243 0.000) 14.421 0.657 ( 3.900 13.229 0.000) 13.792 0.898 ( 10.571 10.085 0.000) 14.610 0.994 ( -7.566 -13.424 0.000) 15.409 1.110 ( -4.461 -9.056 0.000) 10.095 1.254 ( 5.586 -9.616 0.000) 11.121 1.380 ( -3.679 1.683 0.000) 4.045 1.492 ( -2.255 -3.105 0.000) 3.838 1.536 ( -5.169 2.493 0.000) 5.739 1.609 ( -3.843 2.437 0.000) 4.550 1.658 ( -1.002 -2.008 0.000) 2.244 1.733 ( 1.164 -0.194 0.000) 1.180 1.782 ( 2.339 1.620 0.000) 2.846 1.830 ( 1.566 -0.095 0.000) 1.569 1.851 ( 2.840 1.741 0.000) 3.331 1.883 ( 0.295 3.153 0.000) 3.167 1.896 ( 0.448 3.856 0.000) 3.882 1.942 ( 0.759 2.692 0.000) 2.797 2.047 ( -1.062 -0.420 0.000) 1.142 2.109 ( -0.304 -0.522 0.000) 0.604 2.134 ( 0.373 1.116 0.000) 1.177 2.276 ( -0.525 -4.306 0.000) 4.338 2.415 ( -1.825 0.108 0.000) 1.828 2.455 ( -0.849 -1.607 0.000) 1.817 2.628 ( 1.481 0.132 0.000) 1.487 2.650 ( 0.147 -0.980 0.000) 0.991 2.763 ( 1.395 6.917 0.000) 7.057 2.906 ( 1.072 4.937 0.000) 5.052 2.913 ( 1.849 1.626 0.000) 2.462 2.967 ( -0.289 -0.335 0.000) 0.443 3.008 ( 0.199 0.819 0.000) 0.842 3.012 ( 0.104 -1.238 0.000) 1.243 3.219 ( 0.499 -0.291 0.000) 0.578 3.242 ( 0.243 -0.840 0.000) 0.875 3.278 ( -0.340 -0.706 0.000) 0.784 3.319 ( 2.321 0.340 0.000) 2.345 3.356 ( 0.326 -1.322 0.000) 1.362 3.364 ( 2.564 -0.505 0.000) 2.613 3.402 ( 1.758 -2.732 0.000) 3.249 3.410 ( 2.927 -0.922 0.000) 3.068 3.531 ( 1.178 -1.402 0.000) 1.832 3.557 ( -1.281 0.755 0.000) 1.487 3.611 ( -0.069 1.236 0.000) 1.237 3.680 ( 1.551 -0.363 0.000) 1.593 3.725 ( -3.044 1.311 0.000) 3.315 3.738 ( -2.615 1.664 0.000) 3.099 3.782 ( 2.096 3.090 0.000) 3.733 3.912 ( 0.121 -0.234 0.000) 0.263 4.143 ( -1.252 -5.125 0.000) 5.275 4.175 ( 0.183 -5.866 0.000) 5.869 4.298 ( -3.828 0.698 0.000) 3.891 4.341 ( -5.954 -0.908 0.000) 6.023 4.393 ( -6.051 -2.254 0.000) 6.457 4.450 ( -2.023 -3.093 0.000) 3.696 4.516 ( -4.893 -0.983 0.000) 4.991 4.526 ( -4.130 -0.826 0.000) 4.212 4.646 ( -0.518 0.458 0.000) 0.691 4.655 ( -0.503 0.858 0.000) 0.994 4.686 ( 1.012 -0.235 0.000) 1.039 4.759 ( 0.635 -2.089 0.000) 2.183 4.920 ( 2.921 1.817 0.000) 3.440 4.967 ( 2.861 -1.998 0.000) 3.489 5.046 ( -1.392 0.301 0.000) 1.424 5.091 ( -0.771 -1.297 0.000) 1.509 5.214 ( 4.715 1.003 0.000) 4.821 5.244 ( 6.707 -0.776 0.000) 6.752 5.345 ( 2.972 4.613 0.000) 5.488 5.369 ( 0.548 3.807 0.000) 3.846 5.423 ( 1.666 4.510 0.000) 4.808 5.556 ( 1.225 -2.596 0.000) 2.871 5.652 ( -1.645 2.530 0.000) 3.017 5.738 ( -2.128 -2.374 0.000) 3.188 7.060 ( -0.870 -0.190 0.000) 0.891 7.074 ( -1.387 -0.346 0.000) 1.429 7.077 ( -0.913 -0.859 0.000) 1.254 7.109 ( -0.792 -1.497 0.000) 1.694 7.141 ( 0.722 1.205 0.000) 1.405 7.169 ( 0.891 -0.006 0.000) 0.891 7.202 ( 1.086 0.961 0.000) 1.450 7.214 ( 1.344 0.352 0.000) 1.389 7.447 ( 0.151 0.990 0.000) 1.002 7.472 ( 0.037 -0.326 0.000) 0.328 7.521 ( 0.075 1.628 0.000) 1.629 7.608 ( -0.815 -2.434 0.000) 2.567 ======================= Grid point 16 (9/24) ======================= 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.439 ( 4.078 1.882 0.000) 4.491 0.751 ( 5.640 6.963 0.000) 8.960 0.799 ( -10.714 -11.746 0.000) 15.898 0.970 ( -5.738 -4.046 0.000) 7.022 1.109 ( 4.222 5.219 0.000) 6.714 1.273 ( -5.756 2.923 0.000) 6.456 1.360 ( 3.274 -3.254 0.000) 4.616 1.464 ( 0.632 -3.418 0.000) 3.476 1.507 ( 1.827 -3.059 0.000) 3.563 1.549 ( 0.313 2.075 0.000) 2.099 1.638 ( -1.841 -2.283 0.000) 2.933 1.768 ( 2.032 -1.026 0.000) 2.276 1.798 ( -0.579 2.466 0.000) 2.534 1.836 ( -1.332 0.294 0.000) 1.364 1.891 ( -0.355 3.632 0.000) 3.650 1.895 ( 1.000 2.075 0.000) 2.304 1.909 ( -0.343 -0.689 0.000) 0.770 1.961 ( 0.384 -0.833 0.000) 0.917 2.004 ( 0.466 2.752 0.000) 2.792 2.097 ( -1.484 -1.247 0.000) 1.938 2.179 ( 3.811 0.538 0.000) 3.849 2.276 ( 0.174 -1.652 0.000) 1.661 2.369 ( -1.919 -0.272 0.000) 1.938 2.428 ( -2.174 -2.004 0.000) 2.957 2.654 ( 1.742 0.131 0.000) 1.747 2.679 ( 1.913 0.397 0.000) 1.954 2.798 ( 2.253 5.768 0.000) 6.193 2.915 ( -0.615 1.492 0.000) 1.614 2.948 ( 1.456 2.716 0.000) 3.082 2.988 ( 2.321 0.772 0.000) 2.447 3.005 ( -0.063 1.059 0.000) 1.061 3.018 ( 0.422 0.060 0.000) 0.426 3.226 ( 0.538 0.489 0.000) 0.727 3.244 ( -0.113 -0.722 0.000) 0.731 3.281 ( 0.189 -0.854 0.000) 0.874 3.318 ( -1.021 -1.679 0.000) 1.965 3.393 ( 1.743 0.790 0.000) 1.913 3.404 ( 1.630 0.521 0.000) 1.711 3.428 ( 0.556 -0.328 0.000) 0.645 3.447 ( 0.571 -0.292 0.000) 0.642 3.533 ( -0.211 0.074 0.000) 0.223 3.557 ( -0.245 1.867 0.000) 1.883 3.621 ( 0.818 -1.876 0.000) 2.047 3.673 ( -0.953 1.846 0.000) 2.077 3.678 ( -1.998 1.133 0.000) 2.297 3.711 ( 0.225 -2.823 0.000) 2.832 3.827 ( 2.656 2.874 0.000) 3.913 3.909 ( -0.607 0.187 0.000) 0.635 4.111 ( -2.321 -2.606 0.000) 3.490 4.170 ( -3.198 -3.259 0.000) 4.566 4.188 ( -3.509 -3.034 0.000) 4.639 4.222 ( -3.647 -4.646 0.000) 5.906 4.352 ( -0.352 -2.440 0.000) 2.465 4.397 ( -2.541 -1.609 0.000) 3.008 4.442 ( -2.267 -2.405 0.000) 3.305 4.479 ( -1.877 -1.573 0.000) 2.449 4.630 ( -0.757 0.343 0.000) 0.831 4.640 ( -0.996 0.390 0.000) 1.070 4.701 ( 0.738 0.300 0.000) 0.797 4.745 ( -1.543 -0.946 0.000) 1.810 4.974 ( 2.250 2.208 0.000) 3.152 5.011 ( 1.774 -0.382 0.000) 1.814 5.024 ( -0.619 0.298 0.000) 0.686 5.077 ( -0.864 -1.025 0.000) 1.340 5.293 ( 3.105 2.768 0.000) 4.160 5.333 ( 1.515 1.428 0.000) 2.082 5.391 ( 2.412 3.118 0.000) 3.942 5.406 ( 2.397 2.451 0.000) 3.428 5.469 ( 3.347 3.469 0.000) 4.820 5.583 ( 0.402 -1.767 0.000) 1.812 5.617 ( -0.811 1.065 0.000) 1.338 5.694 ( -2.421 -2.446 0.000) 3.441 7.044 ( -0.751 -0.482 0.000) 0.892 7.050 ( -1.079 -0.644 0.000) 1.257 7.065 ( 0.036 -0.473 0.000) 0.475 7.094 ( -0.902 -1.314 0.000) 1.594 7.156 ( 0.843 0.955 0.000) 1.274 7.175 ( -0.074 0.403 0.000) 0.410 7.224 ( 1.016 0.923 0.000) 1.373 7.234 ( 0.645 0.435 0.000) 0.778 7.454 ( 0.608 0.705 0.000) 0.931 7.473 ( -0.078 -0.140 0.000) 0.161 7.529 ( 0.815 0.778 0.000) 1.127 7.584 ( -1.603 -1.653 0.000) 2.302 ======================= Grid point 17 (10/24) ======================= q-point: (-0.50 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.591 ( -10.568 -8.075 0.000) 13.300 0.591 ( 10.568 -8.075 0.000) 13.300 0.858 ( -5.637 -0.783 0.000) 5.691 0.858 ( 5.637 -0.783 0.000) 5.691 1.169 ( -3.948 5.673 0.000) 6.911 1.169 ( 3.948 5.673 0.000) 6.911 1.425 ( -3.327 -2.902 0.000) 4.414 1.425 ( 3.327 -2.902 0.000) 4.414 1.575 ( -4.198 -1.988 0.000) 4.645 1.575 ( 4.198 -1.988 0.000) 4.645 1.682 ( -9.537 -0.518 0.000) 9.551 1.682 ( 9.537 -0.518 0.000) 9.551 1.808 ( -1.491 0.972 0.000) 1.780 1.808 ( 1.491 0.972 0.000) 1.780 1.890 ( -0.921 1.140 0.000) 1.465 1.890 ( 0.921 1.140 0.000) 1.465 1.933 ( -2.275 -0.043 0.000) 2.276 1.933 ( 2.275 -0.043 0.000) 2.276 2.058 ( -2.805 0.243 0.000) 2.815 2.058 ( 2.805 0.243 0.000) 2.815 2.247 ( -3.083 1.264 0.000) 3.332 2.247 ( 3.083 1.264 0.000) 3.332 2.379 ( -2.490 -2.535 0.000) 3.553 2.379 ( 2.490 -2.535 0.000) 3.553 2.687 ( -1.144 2.016 0.000) 2.318 2.687 ( 1.144 2.016 0.000) 2.318 2.861 ( -4.046 1.491 0.000) 4.312 2.861 ( 4.046 1.491 0.000) 4.312 2.989 ( -1.672 1.497 0.000) 2.244 2.989 ( 1.672 1.497 0.000) 2.244 3.021 ( -0.352 1.113 0.000) 1.167 3.021 ( 0.352 1.113 0.000) 1.167 3.238 ( -0.522 0.471 0.000) 0.703 3.238 ( 0.522 0.471 0.000) 0.703 3.293 ( -1.326 -0.746 0.000) 1.521 3.293 ( 1.326 -0.746 0.000) 1.521 3.412 ( -0.522 0.701 0.000) 0.874 3.412 ( 0.522 0.701 0.000) 0.874 3.439 ( -0.864 0.302 0.000) 0.915 3.439 ( 0.864 0.302 0.000) 0.915 3.537 ( -0.958 1.937 0.000) 2.161 3.537 ( 0.958 1.937 0.000) 2.161 3.645 ( -1.355 -1.031 0.000) 1.703 3.645 ( 1.355 -1.031 0.000) 1.703 3.694 ( -1.666 -1.401 0.000) 2.177 3.694 ( 1.666 -1.401 0.000) 2.177 3.879 ( -2.553 1.231 0.000) 2.835 3.879 ( 2.553 1.231 0.000) 2.835 4.091 ( -1.488 -0.818 0.000) 1.698 4.091 ( 1.488 -0.818 0.000) 1.698 4.191 ( -0.749 -6.315 0.000) 6.359 4.191 ( 0.749 -6.315 0.000) 6.359 4.362 ( -1.285 -2.020 0.000) 2.394 4.362 ( 1.285 -2.020 0.000) 2.394 4.440 ( -1.737 -2.129 0.000) 2.747 4.440 ( 1.737 -2.129 0.000) 2.747 4.625 ( -0.320 0.040 0.000) 0.323 4.625 ( 0.320 0.040 0.000) 0.323 4.718 ( -1.132 0.037 0.000) 1.133 4.718 ( 1.132 0.037 0.000) 1.133 5.003 ( -1.078 1.639 0.000) 1.962 5.003 ( 1.078 1.639 0.000) 1.962 5.053 ( -1.775 -0.556 0.000) 1.860 5.053 ( 1.775 -0.556 0.000) 1.860 5.330 ( -1.131 3.562 0.000) 3.737 5.330 ( 1.131 3.562 0.000) 3.737 5.424 ( -0.624 1.876 0.000) 1.976 5.424 ( 0.624 1.876 0.000) 1.976 5.539 ( -3.567 2.000 0.000) 4.089 5.539 ( 3.567 2.000 0.000) 4.089 5.648 ( -2.424 -2.485 0.000) 3.472 5.648 ( 2.424 -2.485 0.000) 3.472 7.038 ( -0.158 -0.743 0.000) 0.760 7.038 ( 0.158 -0.743 0.000) 0.760 7.076 ( -0.901 -0.675 0.000) 1.126 7.076 ( 0.901 -0.675 0.000) 1.126 7.169 ( -0.485 0.631 0.000) 0.795 7.169 ( 0.485 0.631 0.000) 0.795 7.237 ( -0.325 0.738 0.000) 0.806 7.237 ( 0.325 0.738 0.000) 0.806 7.466 ( -0.587 0.289 0.000) 0.654 7.466 ( 0.587 0.289 0.000) 0.654 7.552 ( -1.602 -0.490 0.000) 1.675 7.552 ( 1.602 -0.490 0.000) 1.675 ======================= Grid point 23 (11/24) ======================= q-point: ( 0.17 -0.50 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( -8.315 -14.290 0.000) 16.534 0.726 ( -8.315 14.290 0.000) 16.534 0.900 ( -0.758 -11.986 0.000) 12.010 0.900 ( -0.758 11.986 0.000) 12.010 1.076 ( 8.896 -8.744 0.000) 12.474 1.076 ( 8.896 8.744 0.000) 12.474 1.430 ( -3.097 -3.145 0.000) 4.414 1.430 ( -3.097 3.145 0.000) 4.414 1.600 ( -5.682 -3.231 0.000) 6.536 1.600 ( -5.682 3.231 0.000) 6.536 1.687 ( 0.676 -4.090 0.000) 4.145 1.687 ( 0.676 4.090 0.000) 4.145 1.824 ( 1.254 -1.443 0.000) 1.911 1.824 ( 1.254 1.443 0.000) 1.911 1.862 ( 2.575 -1.063 0.000) 2.785 1.862 ( 2.575 1.063 0.000) 2.785 1.971 ( -0.824 -2.305 0.000) 2.448 1.971 ( -0.824 2.305 0.000) 2.448 2.070 ( -0.463 -3.215 0.000) 3.248 2.070 ( -0.463 3.215 0.000) 3.248 2.192 ( 0.067 -4.558 0.000) 4.558 2.192 ( 0.067 4.558 0.000) 4.558 2.428 ( -1.004 -1.129 0.000) 1.511 2.428 ( -1.004 1.129 0.000) 1.511 2.634 ( 0.343 -0.664 0.000) 0.747 2.634 ( 0.343 0.664 0.000) 0.747 2.889 ( 2.462 -4.963 0.000) 5.540 2.889 ( 2.462 4.963 0.000) 5.540 2.976 ( -0.440 -1.491 0.000) 1.555 2.976 ( -0.440 1.491 0.000) 1.555 2.995 ( 0.822 -3.264 0.000) 3.366 2.995 ( 0.822 3.264 0.000) 3.366 3.217 ( 0.542 -0.793 0.000) 0.961 3.217 ( 0.542 0.793 0.000) 0.961 3.294 ( -0.977 -1.751 0.000) 2.006 3.294 ( -0.977 1.751 0.000) 2.006 3.352 ( 3.156 -0.565 0.000) 3.207 3.352 ( 3.156 0.565 0.000) 3.207 3.379 ( 2.606 -0.788 0.000) 2.723 3.379 ( 2.606 0.788 0.000) 2.723 3.538 ( 0.944 -1.719 0.000) 1.961 3.538 ( 0.944 1.719 0.000) 1.961 3.656 ( -0.643 -2.212 0.000) 2.303 3.656 ( -0.643 2.212 0.000) 2.303 3.745 ( -2.463 -0.790 0.000) 2.587 3.745 ( -2.463 0.790 0.000) 2.587 3.866 ( 1.268 -4.573 0.000) 4.746 3.866 ( 1.268 4.573 0.000) 4.746 4.100 ( -0.360 -1.355 0.000) 1.402 4.100 ( -0.360 1.355 0.000) 1.402 4.329 ( -8.048 -1.650 0.000) 8.216 4.329 ( -8.048 1.650 0.000) 8.216 4.387 ( -1.771 -2.452 0.000) 3.025 4.387 ( -1.771 2.452 0.000) 3.025 4.513 ( -4.972 -0.427 0.000) 4.990 4.513 ( -4.972 0.427 0.000) 4.990 4.660 ( -0.264 -0.686 0.000) 0.735 4.660 ( -0.264 0.686 0.000) 0.735 4.706 ( 1.388 -2.725 0.000) 3.058 4.706 ( 1.388 2.725 0.000) 3.058 4.943 ( 3.296 -0.849 0.000) 3.404 4.943 ( 3.296 0.849 0.000) 3.404 5.064 ( -1.140 -1.384 0.000) 1.793 5.064 ( -1.140 1.384 0.000) 1.793 5.230 ( 5.773 -0.768 0.000) 5.824 5.230 ( 5.773 0.768 0.000) 5.824 5.400 ( 1.545 -0.847 0.000) 1.761 5.400 ( 1.545 0.847 0.000) 1.761 5.498 ( 1.350 -3.548 0.000) 3.796 5.498 ( 1.350 3.548 0.000) 3.796 5.696 ( -1.933 -2.184 0.000) 2.916 5.696 ( -1.933 2.184 0.000) 2.916 7.061 ( -0.799 -0.428 0.000) 0.906 7.061 ( -0.799 0.428 0.000) 0.906 7.084 ( -1.197 -1.007 0.000) 1.564 7.084 ( -1.197 1.007 0.000) 1.564 7.161 ( 0.877 -0.813 0.000) 1.196 7.161 ( 0.877 0.813 0.000) 1.196 7.214 ( 1.167 -0.323 0.000) 1.211 7.214 ( 1.167 0.323 0.000) 1.211 7.463 ( 0.087 -0.676 0.000) 0.682 7.463 ( 0.087 0.676 0.000) 0.682 7.560 ( -0.372 -2.429 0.000) 2.457 7.560 ( -0.372 2.429 0.000) 2.457 ======================= Grid point 25 (12/24) ======================= q-point: ( 0.33 -0.50 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( -6.781 -10.901 0.000) 12.838 0.572 ( -6.781 10.901 0.000) 12.838 0.874 ( -2.066 -5.791 0.000) 6.148 0.874 ( -2.066 5.791 0.000) 6.148 1.220 ( 5.005 -6.606 0.000) 8.288 1.220 ( 5.005 6.606 0.000) 8.288 1.379 ( -2.345 -5.014 0.000) 5.535 1.379 ( -2.345 5.014 0.000) 5.535 1.524 ( 0.183 -3.270 0.000) 3.275 1.524 ( 0.183 3.270 0.000) 3.275 1.697 ( -0.234 -5.769 0.000) 5.774 1.697 ( -0.234 5.769 0.000) 5.774 1.823 ( -1.081 -1.189 0.000) 1.607 1.823 ( -1.081 1.189 0.000) 1.607 1.912 ( 1.396 -1.108 0.000) 1.782 1.912 ( 1.396 1.108 0.000) 1.782 1.946 ( -1.604 -1.553 0.000) 2.233 1.946 ( -1.604 1.553 0.000) 2.233 2.060 ( -0.113 -2.590 0.000) 2.592 2.060 ( -0.113 2.590 0.000) 2.592 2.219 ( 2.897 -3.535 0.000) 4.571 2.219 ( 2.897 3.535 0.000) 4.571 2.389 ( -2.887 -1.902 0.000) 3.457 2.389 ( -2.887 1.902 0.000) 3.457 2.666 ( 2.837 -1.051 0.000) 3.025 2.666 ( 2.837 1.051 0.000) 3.025 2.911 ( -0.983 -3.906 0.000) 4.027 2.911 ( -0.983 3.906 0.000) 4.027 2.988 ( 2.007 -1.054 0.000) 2.267 2.988 ( 2.007 1.054 0.000) 2.267 3.015 ( 0.966 -1.747 0.000) 1.996 3.015 ( 0.966 1.747 0.000) 1.996 3.229 ( 0.849 -0.932 0.000) 1.261 3.229 ( 0.849 0.932 0.000) 1.261 3.284 ( -0.276 -1.459 0.000) 1.485 3.284 ( -0.276 1.459 0.000) 1.485 3.399 ( 1.621 -1.004 0.000) 1.907 3.399 ( 1.621 1.004 0.000) 1.907 3.422 ( 1.314 -0.816 0.000) 1.547 3.422 ( 1.314 0.816 0.000) 1.547 3.560 ( 1.314 -2.310 0.000) 2.657 3.560 ( 1.314 2.310 0.000) 2.657 3.642 ( -1.620 -3.832 0.000) 4.160 3.642 ( -1.620 3.832 0.000) 4.160 3.695 ( -1.471 -0.193 0.000) 1.484 3.695 ( -1.471 0.193 0.000) 1.484 3.890 ( 0.961 -2.809 0.000) 2.969 3.890 ( 0.961 2.809 0.000) 2.969 4.094 ( -0.275 -1.861 0.000) 1.881 4.094 ( -0.275 1.861 0.000) 1.881 4.177 ( -6.535 -0.346 0.000) 6.545 4.177 ( -6.535 0.346 0.000) 6.545 4.355 ( -1.119 -2.105 0.000) 2.385 4.355 ( -1.119 2.105 0.000) 2.385 4.445 ( -2.577 -1.773 0.000) 3.127 4.445 ( -2.577 1.773 0.000) 3.127 4.641 ( -1.261 -0.440 0.000) 1.336 4.641 ( -1.261 0.440 0.000) 1.336 4.717 ( 0.057 -1.498 0.000) 1.499 4.717 ( 0.057 1.498 0.000) 1.499 4.998 ( 2.292 -0.871 0.000) 2.452 4.998 ( 2.292 0.871 0.000) 2.452 5.049 ( -0.529 -1.788 0.000) 1.865 5.049 ( -0.529 1.788 0.000) 1.865 5.328 ( 3.735 -1.208 0.000) 3.925 5.328 ( 3.735 1.208 0.000) 3.925 5.430 ( 1.505 -0.502 0.000) 1.587 5.430 ( 1.505 0.502 0.000) 1.587 5.532 ( 2.145 -3.061 0.000) 3.738 5.532 ( 2.145 3.061 0.000) 3.738 5.651 ( -2.489 -2.016 0.000) 3.203 5.651 ( -2.489 2.016 0.000) 3.203 7.041 ( -1.034 -0.215 0.000) 1.056 7.041 ( -1.034 0.215 0.000) 1.056 7.071 ( -0.288 -0.930 0.000) 0.974 7.071 ( -0.288 0.930 0.000) 0.974 7.172 ( 0.381 -0.595 0.000) 0.707 7.172 ( 0.381 0.595 0.000) 0.707 7.236 ( 0.861 -0.288 0.000) 0.908 7.236 ( 0.861 0.288 0.000) 0.908 7.466 ( 0.269 -0.533 0.000) 0.597 7.466 ( 0.269 0.533 0.000) 0.597 7.552 ( -0.446 -1.596 0.000) 1.657 7.552 ( -0.446 1.596 0.000) 1.657 ======================= Grid point 27 (13/24) ======================= q-point: (-0.50 -0.50 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.505 ( 0.000 0.000 0.000) 0.000 0.505 ( 0.000 0.000 0.000) 0.000 0.845 ( 0.000 0.000 0.000) 0.000 0.845 ( 0.000 0.000 0.000) 0.000 1.272 ( 0.000 -0.000 0.000) 0.000 1.272 ( 0.000 -0.000 0.000) 0.000 1.334 ( 0.000 0.000 0.000) 0.000 1.334 ( 0.000 0.000 0.000) 0.000 1.585 ( 0.000 -0.000 0.000) 0.000 1.585 ( 0.000 0.000 0.000) 0.000 1.667 ( -0.000 0.000 0.000) 0.000 1.667 ( -0.000 0.000 0.000) 0.000 1.804 ( 0.000 0.000 0.000) 0.000 1.804 ( 0.000 0.000 0.000) 0.000 1.908 ( 0.000 0.000 0.000) 0.000 1.908 ( 0.000 0.000 0.000) 0.000 1.940 ( 0.000 0.000 0.000) 0.000 1.940 ( 0.000 0.000 0.000) 0.000 2.062 ( 0.000 0.000 0.000) 0.000 2.062 ( 0.000 0.000 0.000) 0.000 2.266 ( 0.000 0.000 0.000) 0.000 2.266 ( 0.000 0.000 0.000) 0.000 2.345 ( 0.000 -0.000 0.000) 0.000 2.345 ( 0.000 0.000 0.000) 0.000 2.706 ( -0.000 0.000 0.000) 0.000 2.706 ( 0.000 0.000 0.000) 0.000 2.889 ( 0.000 0.000 0.000) 0.000 2.889 ( 0.000 0.000 0.000) 0.000 3.017 ( 0.000 0.000 0.000) 0.000 3.017 ( 0.000 0.000 0.000) 0.000 3.021 ( 0.000 -0.000 0.000) 0.000 3.021 ( 0.000 0.000 0.000) 0.000 3.243 ( 0.000 0.000 0.000) 0.000 3.243 ( 0.000 0.000 0.000) 0.000 3.279 ( 0.000 -0.000 0.000) 0.000 3.279 ( 0.000 0.000 0.000) 0.000 3.418 ( 0.000 0.000 0.000) 0.000 3.418 ( 0.000 0.000 0.000) 0.000 3.425 ( -0.000 0.000 0.000) 0.000 3.425 ( -0.000 0.000 0.000) 0.000 3.582 ( 0.000 -0.000 0.000) 0.000 3.582 ( -0.000 0.000 0.000) 0.000 3.609 ( -0.000 -0.000 0.000) 0.000 3.609 ( 0.000 0.000 0.000) 0.000 3.691 ( 0.000 0.000 0.000) 0.000 3.691 ( 0.000 0.000 0.000) 0.000 3.897 ( 0.000 0.000 0.000) 0.000 3.897 ( 0.000 0.000 0.000) 0.000 4.086 ( 0.000 0.000 0.000) 0.000 4.086 ( 0.000 0.000 0.000) 0.000 4.117 ( 0.000 -0.000 0.000) 0.000 4.117 ( 0.000 0.000 0.000) 0.000 4.351 ( 0.000 0.000 0.000) 0.000 4.351 ( 0.000 0.000 0.000) 0.000 4.413 ( 0.000 0.000 0.000) 0.000 4.413 ( 0.000 0.000 0.000) 0.000 4.627 ( 0.000 0.000 0.000) 0.000 4.627 ( 0.000 0.000 0.000) 0.000 4.717 ( 0.000 0.000 0.000) 0.000 4.717 ( 0.000 0.000 0.000) 0.000 5.023 ( 0.000 0.000 0.000) 0.000 5.023 ( 0.000 0.000 0.000) 0.000 5.043 ( 0.000 0.000 0.000) 0.000 5.043 ( 0.000 0.000 0.000) 0.000 5.362 ( 0.000 0.000 0.000) 0.000 5.362 ( 0.000 0.000 0.000) 0.000 5.447 ( 0.000 -0.000 0.000) 0.000 5.447 ( 0.000 0.000 0.000) 0.000 5.564 ( 0.000 0.000 0.000) 0.000 5.564 ( 0.000 0.000 0.000) 0.000 5.617 ( 0.000 0.000 0.000) 0.000 5.617 ( 0.000 0.000 0.000) 0.000 7.030 ( 0.000 0.000 0.000) 0.000 7.030 ( 0.000 0.000 0.000) 0.000 7.069 ( 0.000 0.000 0.000) 0.000 7.069 ( 0.000 0.000 0.000) 0.000 7.176 ( 0.000 0.000 0.000) 0.000 7.176 ( 0.000 0.000 0.000) 0.000 7.244 ( 0.000 0.000 0.000) 0.000 7.244 ( 0.000 0.000 0.000) 0.000 7.470 ( 0.000 0.000 0.000) 0.000 7.470 ( 0.000 0.000 0.000) 0.000 7.547 ( 0.000 0.000 0.000) 0.000 7.547 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 57 (14/24) ======================= q-point: ( 0.17 0.17 0.17) 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.366 ( 5.091 5.091 5.091) 8.818 0.413 ( 7.016 7.016 7.016) 12.152 0.813 ( 11.799 11.799 11.799) 20.436 1.133 ( -7.721 -7.721 -7.721) 13.374 1.267 ( -4.256 -4.256 -4.256) 7.372 1.280 ( -2.526 -2.526 -2.526) 4.375 1.413 ( -2.664 -2.664 -2.664) 4.615 1.450 ( -2.599 -2.599 -2.599) 4.502 1.547 ( -1.950 -1.950 -1.950) 3.377 1.586 ( -1.867 -1.867 -1.867) 3.234 1.679 ( -0.369 -0.369 -0.369) 0.640 1.695 ( 1.992 1.992 1.992) 3.450 1.775 ( 0.229 0.229 0.229) 0.396 1.801 ( 2.337 2.337 2.337) 4.048 1.807 ( 2.087 2.087 2.087) 3.615 1.844 ( 1.270 1.270 1.270) 2.201 1.893 ( 3.006 3.006 3.006) 5.207 1.896 ( -0.283 -0.283 -0.283) 0.490 2.068 ( 0.220 0.220 0.220) 0.380 2.102 ( -0.374 -0.374 -0.374) 0.648 2.130 ( 1.889 1.889 1.889) 3.272 2.325 ( -2.822 -2.822 -2.822) 4.888 2.417 ( -1.688 -1.688 -1.688) 2.924 2.464 ( -0.904 -0.904 -0.904) 1.566 2.647 ( 1.731 1.731 1.731) 2.998 2.655 ( 1.071 1.071 1.071) 1.854 2.681 ( 0.505 0.505 0.505) 0.875 2.847 ( 1.593 1.593 1.593) 2.759 2.889 ( 2.384 2.384 2.384) 4.129 2.975 ( -0.753 -0.753 -0.753) 1.304 2.985 ( -0.566 -0.566 -0.566) 0.981 3.024 ( 0.101 0.101 0.101) 0.176 3.230 ( 0.723 0.723 0.723) 1.252 3.287 ( 2.454 2.454 2.454) 4.250 3.290 ( 1.114 1.114 1.114) 1.929 3.306 ( -0.642 -0.642 -0.642) 1.112 3.375 ( 0.674 0.674 0.674) 1.168 3.397 ( 0.729 0.729 0.729) 1.262 3.397 ( 0.610 0.610 0.610) 1.057 3.451 ( 0.391 0.391 0.391) 0.677 3.505 ( 1.268 1.268 1.268) 2.197 3.608 ( -0.074 -0.074 -0.074) 0.128 3.622 ( 0.627 0.627 0.627) 1.086 3.633 ( -1.201 -1.201 -1.201) 2.080 3.686 ( -0.227 -0.227 -0.227) 0.392 3.734 ( -1.257 -1.257 -1.257) 2.177 3.744 ( 1.168 1.168 1.168) 2.024 3.908 ( 0.409 0.409 0.409) 0.709 4.218 ( -2.163 -2.163 -2.163) 3.747 4.242 ( -2.284 -2.284 -2.284) 3.956 4.307 ( -2.086 -2.086 -2.086) 3.613 4.355 ( -3.380 -3.380 -3.380) 5.855 4.444 ( -3.169 -3.169 -3.169) 5.489 4.446 ( -3.644 -3.644 -3.644) 6.311 4.468 ( -2.251 -2.251 -2.251) 3.898 4.529 ( -3.216 -3.216 -3.216) 5.571 4.620 ( -0.834 -0.834 -0.834) 1.444 4.639 ( -1.859 -1.859 -1.859) 3.220 4.685 ( -0.390 -0.390 -0.390) 0.675 4.764 ( -0.585 -0.585 -0.585) 1.012 4.902 ( 2.830 2.830 2.830) 4.902 4.994 ( 0.833 0.833 0.833) 1.443 5.100 ( -0.300 -0.300 -0.300) 0.519 5.177 ( 0.165 0.165 0.165) 0.287 5.194 ( 2.630 2.630 2.630) 4.556 5.275 ( 2.338 2.338 2.338) 4.050 5.282 ( 3.712 3.712 3.712) 6.430 5.299 ( 3.015 3.015 3.015) 5.223 5.349 ( 2.820 2.820 2.820) 4.884 5.601 ( -0.013 -0.013 -0.013) 0.023 5.604 ( 0.399 0.399 0.399) 0.691 5.759 ( -2.042 -2.042 -2.042) 3.536 7.058 ( -0.806 -0.806 -0.806) 1.396 7.072 ( -0.697 -0.697 -0.697) 1.207 7.090 ( -1.015 -1.015 -1.015) 1.758 7.127 ( -0.845 -0.845 -0.845) 1.464 7.128 ( 0.851 0.851 0.851) 1.474 7.179 ( 0.754 0.754 0.754) 1.306 7.187 ( 0.741 0.741 0.741) 1.283 7.210 ( 0.712 0.712 0.712) 1.233 7.433 ( 0.505 0.505 0.505) 0.875 7.477 ( 0.040 0.040 0.040) 0.069 7.503 ( 0.431 0.431 0.431) 0.747 7.635 ( -1.220 -1.220 -1.220) 2.113 ======================= Grid point 58 (15/24) ======================= q-point: ( 0.33 0.17 0.17) 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.486 ( 9.411 0.992 -1.283) 9.549 0.637 ( 13.082 0.756 2.569) 13.354 0.940 ( -10.450 -5.043 -4.230) 12.351 0.993 ( 3.962 6.606 5.249) 9.321 1.114 ( -7.844 -0.845 0.128) 7.891 1.238 ( -8.648 -1.099 1.601) 8.863 1.341 ( 2.894 -2.472 -3.627) 5.257 1.463 ( -1.570 -2.967 -4.667) 5.749 1.529 ( 2.617 -0.079 -2.516) 3.631 1.579 ( 1.932 -3.518 -1.983) 4.477 1.671 ( -1.424 0.376 -2.110) 2.573 1.715 ( -0.710 0.674 0.761) 1.240 1.773 ( 1.008 -1.628 0.370) 1.950 1.835 ( -0.220 1.497 2.701) 3.096 1.859 ( 2.301 0.928 1.731) 3.026 1.886 ( 1.462 0.429 0.504) 1.604 1.915 ( 3.871 1.283 0.073) 4.079 1.944 ( 1.992 0.553 0.978) 2.288 2.040 ( -2.480 -1.503 0.872) 3.028 2.091 ( -0.746 -0.285 -1.319) 1.542 2.169 ( 2.039 1.959 0.333) 2.847 2.272 ( -2.781 -0.325 -0.891) 2.938 2.391 ( -0.202 -2.055 -1.142) 2.360 2.443 ( -1.555 -1.299 -1.429) 2.479 2.650 ( -0.233 1.552 0.744) 1.737 2.663 ( -0.276 2.326 1.847) 2.983 2.762 ( 6.484 0.095 1.623) 6.684 2.900 ( 3.889 -0.327 0.033) 3.903 2.930 ( 0.649 1.466 2.190) 2.714 2.966 ( 0.461 0.668 0.139) 0.823 2.994 ( 0.918 -0.616 0.006) 1.106 3.016 ( -0.882 0.121 -0.046) 0.892 3.232 ( -0.084 1.343 1.643) 2.124 3.274 ( -2.038 1.390 1.258) 2.769 3.314 ( 1.185 2.696 0.038) 2.946 3.328 ( 0.928 0.769 2.503) 2.777 3.366 ( -1.388 1.012 1.510) 2.288 3.386 ( -1.300 2.004 0.084) 2.390 3.420 ( 0.441 1.076 1.265) 1.718 3.432 ( -1.186 2.366 2.176) 3.426 3.544 ( 0.227 0.674 0.875) 1.127 3.557 ( -2.603 0.190 0.168) 2.615 3.612 ( 1.376 0.611 -0.859) 1.733 3.664 ( 0.750 -1.706 0.350) 1.896 3.693 ( 0.824 -2.343 -1.010) 2.681 3.727 ( 0.664 -1.029 -2.141) 2.466 3.789 ( 3.392 0.627 0.427) 3.476 3.909 ( -0.570 -0.192 0.135) 0.617 4.145 ( -4.650 -0.277 -0.927) 4.750 4.165 ( -5.315 -0.776 -0.443) 5.389 4.279 ( 0.118 -2.640 -2.313) 3.511 4.305 ( -1.073 -4.167 -3.415) 5.493 4.361 ( -2.918 -2.875 -5.322) 6.716 4.426 ( -2.184 -1.748 -4.787) 5.544 4.437 ( -0.517 -6.291 -2.975) 6.979 4.472 ( -2.129 -4.481 -3.802) 6.250 4.616 ( -0.155 -1.936 -1.740) 2.608 4.620 ( -0.056 -1.986 -1.224) 2.334 4.680 ( 0.230 -0.610 -0.899) 1.111 4.742 ( -1.885 -0.965 -0.476) 2.171 4.957 ( 2.597 3.495 3.403) 5.527 5.011 ( 0.589 2.336 1.917) 3.078 5.088 ( -0.777 1.047 1.154) 1.741 5.126 ( -2.751 2.900 2.542) 4.737 5.244 ( 1.702 3.392 3.351) 5.063 5.281 ( -0.427 3.863 3.705) 5.369 5.363 ( 3.934 1.851 2.681) 5.108 5.383 ( 3.566 1.342 0.635) 3.863 5.431 ( 4.714 1.042 1.414) 5.031 5.570 ( -2.499 1.303 0.665) 2.895 5.638 ( 2.175 -1.374 -0.859) 2.712 5.717 ( -2.187 -2.000 -2.043) 3.600 7.048 ( -0.218 -0.844 -0.715) 1.127 7.064 ( -0.438 -0.772 -0.477) 1.007 7.069 ( -0.572 -0.726 -1.017) 1.374 7.105 ( -1.369 -0.568 -0.835) 1.701 7.148 ( 1.144 0.674 0.690) 1.496 7.178 ( -0.368 0.696 1.165) 1.407 7.207 ( 0.994 0.551 0.393) 1.203 7.221 ( 0.344 0.623 0.450) 0.842 7.449 ( 0.992 0.339 0.419) 1.129 7.475 ( -0.278 0.245 0.193) 0.418 7.520 ( 1.456 -0.022 -0.039) 1.457 7.601 ( -2.241 -0.821 -0.847) 2.533 ======================= Grid point 59 (16/24) ======================= q-point: (-0.50 0.17 0.17) 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( -11.844 -3.301 -5.471) 13.458 0.697 ( 11.844 -3.301 -5.471) 13.458 0.893 ( -11.460 -0.621 1.915) 11.635 0.893 ( 11.460 -0.621 1.915) 11.635 1.104 ( -4.833 2.345 3.821) 6.592 1.104 ( 4.833 2.345 3.821) 6.592 1.407 ( -3.476 -1.955 -3.533) 5.327 1.407 ( 3.476 -1.955 -3.533) 5.327 1.600 ( -2.917 -0.786 -5.163) 5.982 1.600 ( 2.917 -0.786 -5.163) 5.982 1.671 ( -3.594 -0.772 0.603) 3.725 1.671 ( 3.594 -0.772 0.603) 3.725 1.809 ( -2.344 -0.155 2.130) 3.171 1.809 ( 2.344 -0.155 2.130) 3.171 1.884 ( -0.934 1.300 1.855) 2.451 1.884 ( 0.934 1.300 1.855) 2.451 1.958 ( -2.244 -1.186 -0.137) 2.542 1.958 ( 2.244 -1.186 -0.137) 2.542 2.056 ( -3.310 -0.886 -0.652) 3.488 2.056 ( 3.310 -0.886 -0.652) 3.488 2.215 ( -2.953 1.783 -0.167) 3.453 2.215 ( 2.953 1.783 -0.167) 3.453 2.410 ( -1.728 -1.886 -1.291) 2.865 2.410 ( 1.728 -1.886 -1.291) 2.865 2.653 ( -0.552 2.215 1.052) 2.513 2.653 ( 0.552 2.215 1.052) 2.513 2.883 ( -5.203 -0.624 2.539) 5.823 2.883 ( 5.203 -0.624 2.539) 5.823 2.969 ( -1.794 -0.160 -0.500) 1.869 2.969 ( 1.794 -0.160 -0.500) 1.869 3.001 ( -1.504 0.895 0.636) 1.862 3.001 ( 1.504 0.895 0.636) 1.862 3.239 ( -1.235 1.822 1.397) 2.607 3.239 ( 1.235 1.822 1.397) 2.607 3.333 ( -1.048 1.342 1.267) 2.123 3.333 ( 1.048 1.342 1.267) 2.123 3.353 ( -1.457 2.112 0.770) 2.679 3.353 ( 1.457 2.112 0.770) 2.679 3.419 ( -0.192 2.947 1.749) 3.432 3.419 ( 0.192 2.947 1.749) 3.432 3.537 ( -1.018 -0.035 1.122) 1.516 3.537 ( 1.018 -0.035 1.122) 1.516 3.649 ( -1.783 -0.460 -0.643) 1.951 3.649 ( 1.783 -0.460 -0.643) 1.951 3.721 ( -1.372 -2.177 -1.779) 3.128 3.721 ( 1.372 -2.177 -1.779) 3.128 3.867 ( -4.016 0.037 0.473) 4.044 3.867 ( 4.016 0.037 0.473) 4.044 4.099 ( -0.816 -0.137 -0.277) 0.872 4.099 ( 0.816 -0.137 -0.277) 0.872 4.293 ( -1.178 -4.578 -4.583) 6.584 4.293 ( 1.178 -4.578 -4.583) 6.584 4.362 ( -3.128 -1.718 -3.719) 5.154 4.362 ( 3.128 -1.718 -3.719) 5.154 4.446 ( -0.912 -5.456 -4.026) 6.841 4.446 ( 0.912 -5.456 -4.026) 6.841 4.618 ( -0.258 -2.301 -1.364) 2.687 4.618 ( 0.258 -2.301 -1.364) 2.687 4.701 ( -1.972 -0.725 -0.628) 2.193 4.701 ( 1.972 -0.725 -0.628) 2.193 4.999 ( -1.775 3.805 3.372) 5.385 4.999 ( 1.775 3.805 3.372) 5.385 5.089 ( -1.121 1.758 1.557) 2.602 5.089 ( 1.121 1.758 1.557) 2.602 5.268 ( -0.950 3.863 3.724) 5.449 5.268 ( 0.950 3.863 3.724) 5.449 5.411 ( -0.744 1.109 1.531) 2.032 5.411 ( 0.744 1.109 1.531) 2.032 5.511 ( -3.725 1.290 0.946) 4.054 5.511 ( 3.725 1.290 0.946) 4.054 5.678 ( -2.028 -1.763 -1.626) 3.141 5.678 ( 2.028 -1.763 -1.626) 3.141 7.050 ( -0.506 -0.888 -0.584) 1.177 7.050 ( 0.506 -0.888 -0.584) 1.177 7.080 ( -1.113 -0.483 -0.890) 1.504 7.080 ( 1.113 -0.483 -0.890) 1.504 7.167 ( -0.821 0.585 0.874) 1.334 7.167 ( 0.821 0.585 0.874) 1.334 7.221 ( -0.400 0.565 0.415) 0.807 7.221 ( 0.400 0.565 0.415) 0.807 7.466 ( -0.725 0.303 0.320) 0.849 7.466 ( 0.725 0.303 0.320) 0.849 7.556 ( -2.271 -0.410 -0.457) 2.353 7.556 ( 2.271 -0.410 -0.457) 2.353 ======================= Grid point 65 (17/24) ======================= q-point: ( 0.33 0.33 0.17) 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.487 ( 2.835 1.492 4.338) 5.393 0.722 ( 3.907 3.859 -1.770) 5.770 0.805 ( -6.358 -5.701 -0.905) 8.587 1.022 ( -5.564 -5.032 4.691) 8.848 1.115 ( 1.367 2.579 0.552) 2.971 1.240 ( -4.137 0.140 -3.573) 5.469 1.301 ( 1.226 -2.298 -5.933) 6.480 1.401 ( -0.869 -2.867 -5.591) 6.343 1.511 ( 0.751 -1.048 -0.086) 1.292 1.569 ( 3.213 3.146 2.152) 4.985 1.640 ( -1.944 -2.210 0.969) 3.099 1.748 ( 2.203 -1.424 -1.372) 2.960 1.763 ( -1.208 2.623 -1.551) 3.278 1.856 ( -0.598 0.704 1.811) 2.033 1.894 ( -0.778 0.960 -0.208) 1.253 1.904 ( 2.426 2.207 1.112) 3.463 1.943 ( 2.522 1.872 0.535) 3.186 1.955 ( -0.666 -0.521 0.639) 1.060 2.011 ( -1.693 -0.025 1.017) 1.975 2.077 ( -0.830 -1.553 -2.051) 2.703 2.195 ( 2.406 1.088 1.160) 2.885 2.266 ( 0.085 -0.671 -0.642) 0.932 2.358 ( -1.603 -0.857 -1.199) 2.178 2.409 ( -2.233 -2.178 -1.945) 3.676 2.674 ( 1.798 1.117 2.285) 3.115 2.710 ( 2.041 0.512 3.361) 3.966 2.802 ( 2.778 5.339 0.351) 6.028 2.913 ( 1.498 2.193 -0.624) 2.728 2.957 ( -0.179 1.020 1.450) 1.781 2.992 ( 1.979 0.329 0.494) 2.066 3.002 ( 0.843 2.002 0.071) 2.173 3.014 ( 0.296 -0.248 -0.238) 0.453 3.253 ( 0.796 0.547 2.040) 2.257 3.280 ( -0.463 -0.576 2.805) 2.901 3.323 ( 0.372 -0.426 3.722) 3.765 3.335 ( -0.869 -0.572 1.595) 1.905 3.400 ( 0.788 0.033 0.292) 0.841 3.409 ( 1.577 0.966 0.334) 1.879 3.434 ( 0.483 0.240 0.039) 0.540 3.459 ( 0.219 -0.141 1.450) 1.473 3.544 ( -1.127 -1.002 0.246) 1.529 3.561 ( 0.095 1.756 1.332) 2.206 3.619 ( 1.347 -0.970 0.057) 1.661 3.661 ( -0.854 -0.248 -1.712) 1.929 3.665 ( -0.388 1.712 -1.014) 2.027 3.704 ( -0.537 -1.408 -0.089) 1.510 3.815 ( 2.420 2.575 -1.175) 3.725 3.904 ( -0.824 -0.462 -0.574) 1.105 4.114 ( -2.332 -2.384 0.193) 3.340 4.146 ( -2.555 -2.630 -1.691) 4.038 4.201 ( -3.275 -3.426 0.202) 4.744 4.216 ( -3.808 -3.769 -0.724) 5.406 4.310 ( -0.674 -2.236 -4.412) 4.992 4.356 ( -2.165 -1.654 -3.646) 4.552 4.385 ( -2.082 -2.391 -4.976) 5.901 4.412 ( -2.722 -1.610 -5.776) 6.585 4.594 ( -0.438 -0.346 -2.453) 2.516 4.604 ( -0.622 -0.189 -2.437) 2.523 4.668 ( -0.053 -0.192 -2.669) 2.676 4.718 ( -1.872 -1.713 -1.936) 3.191 5.018 ( 2.791 2.691 3.599) 5.290 5.047 ( 1.542 1.575 3.770) 4.367 5.097 ( 0.093 -0.006 2.641) 2.642 5.130 ( -1.079 -1.362 5.527) 5.793 5.313 ( 2.908 2.743 1.999) 4.470 5.346 ( 1.406 1.667 1.959) 2.932 5.404 ( 2.466 2.489 1.154) 3.689 5.421 ( 2.284 2.383 1.433) 3.598 5.472 ( 3.168 3.212 0.430) 4.532 5.583 ( -0.225 -1.262 0.050) 1.283 5.617 ( -0.536 0.385 -0.127) 0.672 5.675 ( -2.144 -2.169 -1.810) 3.547 7.037 ( -0.423 -0.310 -0.494) 0.720 7.049 ( -1.029 -0.832 -0.340) 1.366 7.059 ( 0.097 -0.113 -0.486) 0.508 7.088 ( -0.976 -1.143 -0.613) 1.623 7.163 ( 0.860 0.901 0.660) 1.410 7.186 ( -0.188 0.025 0.972) 0.990 7.220 ( 0.797 0.717 -0.341) 1.125 7.231 ( 0.357 0.287 -0.288) 0.541 7.460 ( 0.751 0.787 0.675) 1.280 7.478 ( 0.042 0.006 0.479) 0.481 7.525 ( 0.658 0.649 -0.323) 0.978 7.577 ( -1.563 -1.583 -0.750) 2.348 ======================= Grid point 66 (18/24) ======================= q-point: (-0.50 0.33 0.17) 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.604 ( -8.709 -5.491 1.166) 10.361 0.604 ( 8.709 -5.491 1.166) 10.361 0.886 ( -7.746 -0.308 2.016) 8.010 0.886 ( 7.746 -0.308 2.016) 8.010 1.149 ( -3.329 2.830 -1.674) 4.679 1.149 ( 3.329 2.830 -1.674) 4.679 1.358 ( -3.296 -4.145 -6.929) 8.721 1.358 ( 3.296 -4.145 -6.929) 8.721 1.571 ( -4.180 -0.150 0.186) 4.187 1.571 ( 4.180 -0.150 0.186) 4.187 1.689 ( -6.318 1.499 0.915) 6.558 1.689 ( 6.318 1.499 0.915) 6.558 1.810 ( -3.709 -0.662 1.006) 3.900 1.810 ( 3.709 -0.662 1.006) 3.900 1.894 ( -1.352 0.030 0.088) 1.356 1.894 ( 1.352 0.030 0.088) 1.356 1.956 ( -1.488 1.450 1.641) 2.648 1.956 ( 1.488 1.450 1.641) 2.648 2.043 ( -2.757 -0.580 -1.430) 3.160 2.043 ( 2.757 -0.580 -1.430) 3.160 2.245 ( -2.425 1.384 -0.132) 2.795 2.245 ( 2.425 1.384 -0.132) 2.795 2.364 ( -2.058 -2.646 -1.601) 3.715 2.364 ( 2.058 -2.646 -1.601) 3.715 2.710 ( -1.546 2.896 2.536) 4.148 2.710 ( 1.546 2.896 2.536) 4.148 2.880 ( -4.520 0.979 1.866) 4.987 2.880 ( 4.520 0.979 1.866) 4.987 2.984 ( -1.794 1.487 -0.363) 2.358 2.984 ( 1.794 1.487 -0.363) 2.358 3.022 ( -0.282 0.888 0.321) 0.985 3.022 ( 0.282 0.888 0.321) 0.985 3.267 ( -0.820 0.870 2.233) 2.533 3.267 ( 0.820 0.870 2.233) 2.533 3.325 ( -0.502 -0.883 3.019) 3.185 3.325 ( 0.502 -0.883 3.019) 3.185 3.409 ( -0.767 1.610 -0.589) 1.878 3.409 ( 0.767 1.610 -0.589) 1.878 3.448 ( -0.899 -0.205 0.747) 1.187 3.448 ( 0.899 -0.205 0.747) 1.187 3.543 ( -1.211 1.280 0.810) 1.940 3.543 ( 1.211 1.280 0.810) 1.940 3.646 ( -1.022 -0.871 0.008) 1.343 3.646 ( 1.022 -0.871 0.008) 1.343 3.683 ( -1.546 -0.736 -0.898) 1.933 3.683 ( 1.546 -0.736 -0.898) 1.933 3.870 ( -2.822 0.518 -0.977) 3.031 3.870 ( 2.822 0.518 -0.977) 3.031 4.091 ( -1.095 -0.640 -0.004) 1.269 4.091 ( 1.095 -0.640 -0.004) 1.269 4.184 ( -0.315 -5.516 -0.859) 5.592 4.184 ( 0.315 -5.516 -0.859) 5.592 4.323 ( -1.716 -2.079 -3.852) 4.702 4.323 ( 1.716 -2.079 -3.852) 4.702 4.372 ( -0.868 -1.974 -5.649) 6.047 4.372 ( 0.868 -1.974 -5.649) 6.047 4.595 ( -0.326 -0.398 -2.363) 2.418 4.595 ( 0.326 -0.398 -2.363) 2.418 4.682 ( -1.524 -1.072 -2.703) 3.283 4.682 ( 1.524 -1.072 -2.703) 3.283 5.055 ( -0.938 2.259 3.915) 4.616 5.055 ( 0.938 2.259 3.915) 4.616 5.106 ( -1.140 -0.057 4.310) 4.459 5.106 ( 1.140 -0.057 4.310) 4.459 5.347 ( -0.859 3.398 1.922) 3.997 5.347 ( 0.859 3.398 1.922) 3.997 5.439 ( -0.602 1.623 1.282) 2.154 5.439 ( 0.602 1.623 1.282) 2.154 5.540 ( -3.438 1.595 0.123) 3.792 5.540 ( 3.438 1.595 0.123) 3.792 5.637 ( -1.840 -2.190 -1.045) 3.045 5.637 ( 1.840 -2.190 -1.045) 3.045 7.035 ( -0.344 -0.588 -0.215) 0.714 7.035 ( 0.344 -0.588 -0.215) 0.714 7.069 ( -0.882 -0.545 -0.609) 1.203 7.069 ( 0.882 -0.545 -0.609) 1.203 7.178 ( -0.632 0.472 0.762) 1.097 7.178 ( 0.632 0.472 0.762) 1.097 7.231 ( -0.315 0.434 -0.492) 0.728 7.231 ( 0.315 0.434 -0.492) 0.728 7.473 ( -0.540 0.462 0.671) 0.977 7.473 ( 0.540 0.462 0.671) 0.977 7.546 ( -1.526 -0.554 -0.585) 1.726 7.546 ( 1.526 -0.554 -0.585) 1.726 ======================= Grid point 74 (19/24) ======================= q-point: ( 0.33 -0.50 0.17) 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( -4.836 -8.768 1.753) 10.166 0.590 ( -4.836 8.768 1.753) 10.166 0.902 ( -1.047 -7.365 1.780) 7.649 0.902 ( -1.047 7.365 1.780) 7.649 1.173 ( 2.589 -4.279 -3.872) 6.326 1.173 ( 2.589 4.279 -3.872) 6.326 1.334 ( -3.885 -3.929 -5.166) 7.564 1.334 ( -3.885 3.929 -5.166) 7.564 1.547 ( 0.935 -3.559 2.315) 4.347 1.547 ( 0.935 3.559 2.315) 4.347 1.689 ( 1.058 -4.625 0.034) 4.745 1.689 ( 1.058 4.625 0.034) 4.745 1.822 ( -1.020 -3.555 0.424) 3.722 1.822 ( -1.020 3.555 0.424) 3.722 1.914 ( -0.174 -1.398 -0.380) 1.459 1.914 ( -0.174 1.398 -0.380) 1.459 1.961 ( 1.057 -0.859 0.905) 1.635 1.961 ( 1.057 0.859 0.905) 1.635 2.039 ( -0.696 -2.176 -1.571) 2.773 2.039 ( -0.696 2.176 -1.571) 2.773 2.231 ( 1.938 -2.593 1.003) 3.389 2.231 ( 1.938 2.593 1.003) 3.389 2.369 ( -2.741 -1.715 -1.971) 3.787 2.369 ( -2.741 1.715 -1.971) 3.787 2.696 ( 3.154 -1.191 3.245) 4.680 2.696 ( 3.154 1.191 3.245) 4.680 2.915 ( -0.125 -4.636 0.373) 4.653 2.915 ( -0.125 4.636 0.373) 4.653 2.977 ( 1.967 -2.032 -0.712) 2.916 2.977 ( 1.967 2.032 -0.712) 2.916 3.017 ( 0.823 -0.960 0.607) 1.403 3.017 ( 0.823 0.960 0.607) 1.403 3.263 ( 1.030 -1.133 2.757) 3.153 3.263 ( 1.030 1.133 2.757) 3.153 3.321 ( -0.834 -0.663 3.168) 3.343 3.321 ( -0.834 0.663 3.168) 3.343 3.398 ( 1.842 -1.105 -0.234) 2.161 3.398 ( 1.842 1.105 -0.234) 2.161 3.443 ( 0.415 -0.991 1.648) 1.967 3.443 ( 0.415 0.991 1.648) 1.967 3.561 ( 1.280 -2.236 0.171) 2.582 3.561 ( 1.280 2.236 0.171) 2.582 3.633 ( -1.441 -2.696 -0.513) 3.100 3.633 ( -1.441 2.696 -0.513) 3.100 3.690 ( -0.732 -0.545 -0.577) 1.080 3.690 ( -0.732 0.545 -0.577) 1.080 3.876 ( 0.446 -2.913 -1.350) 3.241 3.876 ( 0.446 2.913 -1.350) 3.241 4.093 ( -0.255 -1.182 -0.065) 1.211 4.093 ( -0.255 1.182 -0.065) 1.211 4.176 ( -5.853 -0.581 -0.390) 5.894 4.176 ( -5.853 0.581 -0.390) 5.894 4.314 ( -1.397 -2.138 -3.966) 4.717 4.314 ( -1.397 2.138 -3.966) 4.717 4.384 ( -2.544 -1.297 -5.486) 6.185 4.384 ( -2.544 1.297 -5.486) 6.185 4.598 ( -0.641 -0.455 -2.941) 3.044 4.598 ( -0.641 0.455 -2.941) 3.044 4.683 ( -1.100 -1.638 -2.653) 3.306 4.683 ( -1.100 1.638 -2.653) 3.306 5.056 ( 2.438 -1.098 4.044) 4.849 5.056 ( 2.438 1.098 4.044) 4.849 5.102 ( -0.051 -1.125 4.461) 4.601 5.102 ( -0.051 1.125 4.461) 4.601 5.347 ( 3.431 -1.008 2.024) 4.109 5.347 ( 3.431 1.008 2.024) 4.109 5.441 ( 1.514 -0.626 1.020) 1.930 5.441 ( 1.514 0.626 1.020) 1.930 5.535 ( 1.600 -3.133 0.361) 3.536 5.535 ( 1.600 3.133 0.361) 3.536 5.640 ( -2.156 -1.550 -1.156) 2.896 5.640 ( -2.156 1.550 -1.156) 2.896 7.037 ( -0.687 -0.363 -0.353) 0.853 7.037 ( -0.687 0.363 -0.353) 0.853 7.067 ( -0.418 -0.888 -0.427) 1.071 7.067 ( -0.418 0.888 -0.427) 1.071 7.179 ( 0.384 -0.689 0.643) 1.018 7.179 ( 0.384 0.689 0.643) 1.018 7.231 ( 0.482 -0.314 -0.440) 0.724 7.231 ( 0.482 0.314 -0.440) 0.724 7.473 ( 0.456 -0.509 0.666) 0.954 7.473 ( 0.456 0.509 0.666) 0.954 7.546 ( -0.538 -1.520 -0.561) 1.708 7.546 ( -0.538 1.520 -0.561) 1.708 ======================= Grid point 76 (20/24) ======================= q-point: (-0.50 -0.50 0.17) 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.542 ( 0.000 0.000 3.797) 3.797 0.542 ( 0.000 0.000 3.797) 3.797 0.880 ( 0.000 0.000 2.736) 2.736 0.880 ( 0.000 0.000 2.736) 2.736 1.208 ( 0.000 -0.000 -5.884) 5.884 1.208 ( 0.000 0.000 -5.884) 5.884 1.278 ( 0.000 0.000 -6.177) 6.177 1.278 ( 0.000 0.000 -6.177) 6.177 1.586 ( 0.000 -0.000 1.213) 1.213 1.586 ( 0.000 0.000 1.213) 1.213 1.703 ( -0.000 0.000 3.378) 3.378 1.703 ( 0.000 0.000 3.378) 3.378 1.792 ( 0.000 -0.000 -0.695) 0.695 1.792 ( 0.000 0.000 -0.695) 0.695 1.899 ( 0.000 0.000 -0.726) 0.726 1.899 ( 0.000 0.000 -0.726) 0.726 1.980 ( 0.000 0.000 3.047) 3.047 1.980 ( 0.000 0.000 3.047) 3.047 2.034 ( 0.000 0.000 -3.010) 3.010 2.034 ( 0.000 0.000 -3.010) 3.010 2.265 ( 0.000 0.000 -0.022) 0.022 2.265 ( 0.000 0.000 -0.022) 0.022 2.329 ( 0.000 0.000 -1.610) 1.610 2.329 ( 0.000 0.000 -1.610) 1.610 2.737 ( -0.000 0.000 3.412) 3.412 2.737 ( 0.000 0.000 3.412) 3.412 2.905 ( 0.000 0.000 1.509) 1.509 2.905 ( 0.000 0.000 1.509) 1.509 3.013 ( 0.000 0.000 -0.302) 0.302 3.013 ( 0.000 0.000 -0.302) 0.302 3.017 ( 0.000 -0.000 -0.157) 0.157 3.017 ( 0.000 0.000 -0.157) 0.157 3.277 ( 0.000 0.000 2.841) 2.841 3.277 ( 0.000 0.000 2.841) 2.841 3.310 ( 0.000 -0.000 2.640) 2.640 3.310 ( 0.000 0.000 2.640) 2.640 3.419 ( -0.000 0.000 0.058) 0.058 3.419 ( 0.000 0.000 0.058) 0.058 3.434 ( -0.000 0.000 0.498) 0.498 3.434 ( 0.000 0.000 0.498) 0.498 3.583 ( 0.000 -0.000 0.298) 0.298 3.583 ( 0.000 0.000 0.298) 0.298 3.606 ( 0.000 -0.000 -0.073) 0.073 3.606 ( 0.000 0.000 -0.073) 0.073 3.690 ( 0.000 0.000 -0.021) 0.021 3.690 ( 0.000 0.000 -0.021) 0.021 3.880 ( 0.000 0.000 -1.821) 1.821 3.880 ( 0.000 0.000 -1.821) 1.821 4.089 ( 0.000 0.000 0.179) 0.179 4.089 ( 0.000 0.000 0.179) 0.179 4.117 ( 0.000 -0.000 -0.003) 0.003 4.117 ( 0.000 0.000 -0.003) 0.003 4.307 ( 0.000 0.000 -4.293) 4.293 4.307 ( 0.000 0.000 -4.293) 4.293 4.353 ( 0.000 0.000 -5.454) 5.454 4.353 ( 0.000 0.000 -5.454) 5.454 4.593 ( 0.000 0.000 -2.525) 2.525 4.593 ( 0.000 0.000 -2.525) 2.525 4.670 ( 0.000 0.000 -3.561) 3.561 4.670 ( 0.000 0.000 -3.561) 3.561 5.086 ( 0.000 -0.000 3.648) 3.648 5.086 ( 0.000 0.000 3.648) 3.648 5.095 ( 0.000 -0.000 5.488) 5.488 5.095 ( 0.000 0.000 5.488) 5.488 5.378 ( 0.000 0.000 1.815) 1.815 5.378 ( 0.000 0.000 1.815) 1.815 5.459 ( 0.000 0.000 1.080) 1.080 5.459 ( 0.000 0.000 1.080) 1.080 5.560 ( 0.000 0.000 -0.372) 0.372 5.560 ( 0.000 0.000 -0.372) 0.372 5.610 ( 0.000 0.000 -0.729) 0.729 5.610 ( 0.000 0.000 -0.729) 0.729 7.029 ( 0.000 0.000 -0.055) 0.055 7.029 ( 0.000 0.000 -0.055) 0.055 7.063 ( 0.000 0.000 -0.556) 0.556 7.063 ( 0.000 0.000 -0.556) 0.556 7.183 ( 0.000 0.000 0.661) 0.661 7.183 ( 0.000 0.000 0.661) 0.661 7.235 ( 0.000 0.000 -0.753) 0.753 7.235 ( 0.000 0.000 -0.753) 0.753 7.479 ( 0.000 0.000 0.829) 0.829 7.479 ( 0.000 0.000 0.829) 0.829 7.540 ( 0.000 0.000 -0.658) 0.658 7.540 ( 0.000 0.000 -0.658) 0.658 ======================= Grid point 114 (21/24) ======================= q-point: ( 0.33 0.33 0.33) 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( 2.403 2.403 2.403) 4.163 0.741 ( -4.251 -4.251 -4.251) 7.364 0.747 ( 4.406 4.406 4.406) 7.631 1.101 ( -4.976 -4.976 -4.976) 8.618 1.113 ( -1.194 -1.194 -1.194) 2.068 1.115 ( -0.757 -0.757 -0.757) 1.312 1.196 ( -4.147 -4.147 -4.147) 7.183 1.294 ( -5.181 -5.181 -5.181) 8.975 1.526 ( 2.805 2.805 2.805) 4.858 1.633 ( 4.204 4.204 4.204) 7.282 1.678 ( 0.794 0.794 0.794) 1.375 1.705 ( -0.459 -0.459 -0.459) 0.795 1.786 ( 1.577 1.577 1.577) 2.731 1.886 ( -0.184 -0.184 -0.184) 0.319 1.893 ( 0.163 0.163 0.163) 0.282 1.895 ( 0.558 0.558 0.558) 0.966 1.954 ( -1.915 -1.915 -1.915) 3.316 1.973 ( 2.220 2.220 2.220) 3.846 2.008 ( -2.228 -2.228 -2.228) 3.860 2.043 ( -0.276 -0.276 -0.276) 0.478 2.217 ( 1.421 1.421 1.421) 2.461 2.264 ( 0.225 0.225 0.225) 0.389 2.330 ( -1.436 -1.436 -1.436) 2.488 2.363 ( -2.517 -2.517 -2.517) 4.360 2.733 ( 3.170 3.170 3.170) 5.490 2.799 ( 3.428 3.428 3.428) 5.938 2.810 ( 2.441 2.441 2.441) 4.228 2.912 ( 1.672 1.672 1.672) 2.897 2.995 ( -0.535 -0.535 -0.535) 0.927 2.997 ( 0.681 0.681 0.681) 1.179 3.002 ( 0.879 0.879 0.879) 1.522 3.025 ( 1.329 1.329 1.329) 2.302 3.286 ( 1.307 1.307 1.307) 2.264 3.318 ( 0.675 0.675 0.675) 1.169 3.347 ( 0.251 0.251 0.251) 0.435 3.378 ( 0.501 0.501 0.501) 0.868 3.405 ( -0.211 -0.211 -0.211) 0.365 3.418 ( 0.501 0.501 0.501) 0.868 3.423 ( -0.575 -0.575 -0.575) 0.996 3.476 ( -0.295 -0.295 -0.295) 0.511 3.536 ( 0.204 0.204 0.204) 0.354 3.601 ( 0.980 0.980 0.980) 1.697 3.630 ( 0.387 0.387 0.387) 0.671 3.633 ( -0.521 -0.521 -0.521) 0.903 3.643 ( 0.288 0.288 0.288) 0.500 3.713 ( 0.037 0.037 0.037) 0.065 3.800 ( 0.670 0.670 0.670) 1.160 3.886 ( -1.440 -1.440 -1.440) 2.494 4.104 ( -1.437 -1.437 -1.437) 2.489 4.117 ( -1.498 -1.498 -1.498) 2.594 4.169 ( -2.728 -2.728 -2.728) 4.725 4.210 ( -0.869 -0.869 -0.869) 1.505 4.213 ( -3.504 -3.504 -3.504) 6.069 4.297 ( -2.971 -2.971 -2.971) 5.146 4.299 ( -2.063 -2.063 -2.063) 3.573 4.319 ( -3.613 -3.613 -3.613) 6.258 4.564 ( -0.729 -0.729 -0.729) 1.262 4.576 ( -0.685 -0.685 -0.685) 1.186 4.627 ( -1.242 -1.242 -1.242) 2.152 4.676 ( -2.434 -2.434 -2.434) 4.215 5.082 ( 2.878 2.878 2.878) 4.985 5.112 ( 2.559 2.559 2.559) 4.433 5.131 ( 1.176 1.176 1.176) 2.037 5.187 ( 0.184 0.184 0.184) 0.318 5.364 ( 2.833 2.833 2.833) 4.907 5.398 ( 1.912 1.912 1.912) 3.311 5.427 ( 1.752 1.752 1.752) 3.035 5.454 ( 1.673 1.673 1.673) 2.897 5.492 ( 1.976 1.976 1.976) 3.422 5.582 ( -0.640 -0.640 -0.640) 1.109 5.610 ( -0.409 -0.409 -0.409) 0.709 5.636 ( -1.965 -1.965 -1.965) 3.404 7.030 ( -0.163 -0.163 -0.163) 0.282 7.040 ( -0.517 -0.517 -0.517) 0.895 7.051 ( -0.172 -0.172 -0.172) 0.299 7.072 ( -0.906 -0.906 -0.906) 1.570 7.178 ( 0.783 0.783 0.783) 1.356 7.199 ( 0.086 0.086 0.086) 0.149 7.216 ( 0.168 0.168 0.168) 0.291 7.227 ( -0.114 -0.114 -0.114) 0.197 7.476 ( 0.856 0.856 0.856) 1.482 7.487 ( 0.324 0.324 0.324) 0.561 7.521 ( 0.121 0.121 0.121) 0.209 7.557 ( -1.265 -1.265 -1.265) 2.190 ======================= Grid point 115 (22/24) ======================= q-point: (-0.50 0.33 0.33) 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.626 ( -5.596 1.582 1.044) 5.908 0.626 ( 5.596 1.582 1.044) 5.908 0.907 ( -10.188 -0.816 0.116) 10.221 0.907 ( 10.188 -0.816 0.116) 10.221 1.115 ( -1.356 -1.861 -1.878) 2.971 1.115 ( 1.356 -1.861 -1.878) 2.971 1.206 ( -4.006 -6.950 -7.313) 10.855 1.206 ( 4.006 -6.950 -7.313) 10.855 1.606 ( -4.702 3.833 3.551) 7.029 1.606 ( 4.702 3.833 3.551) 7.029 1.715 ( -2.443 2.376 1.844) 3.875 1.715 ( 2.443 2.376 1.844) 3.875 1.835 ( -5.017 -0.059 0.246) 5.023 1.835 ( 5.017 -0.059 0.246) 5.023 1.897 ( -1.176 -1.382 -0.028) 1.815 1.897 ( 1.176 -1.382 -0.028) 1.815 1.952 ( -2.723 -0.702 -1.393) 3.138 1.952 ( 2.723 -0.702 -1.393) 3.138 2.026 ( -1.658 -0.266 -0.361) 1.717 2.026 ( 1.658 -0.266 -0.361) 1.717 2.251 ( -1.756 1.130 0.896) 2.272 2.251 ( 1.756 1.130 0.896) 2.272 2.325 ( -1.213 -2.332 -2.205) 3.432 2.325 ( 1.213 -2.332 -2.205) 3.432 2.781 ( -1.975 4.908 4.389) 6.874 2.781 ( 1.975 4.908 4.389) 6.874 2.920 ( -4.729 0.469 1.896) 5.117 2.920 ( 4.729 0.469 1.896) 5.117 2.983 ( -2.202 1.153 0.490) 2.533 2.983 ( 2.202 1.153 0.490) 2.533 3.031 ( -0.980 0.310 0.198) 1.047 3.031 ( 0.980 0.310 0.198) 1.047 3.307 ( -1.282 1.693 1.852) 2.818 3.307 ( 1.282 1.693 1.852) 2.818 3.367 ( -1.950 0.631 0.055) 2.050 3.367 ( 1.950 0.631 0.055) 2.050 3.393 ( -0.756 0.112 -0.021) 0.764 3.393 ( 0.756 0.112 -0.021) 0.764 3.451 ( -1.825 -1.132 -0.958) 2.351 3.451 ( 1.825 -1.132 -0.958) 2.351 3.570 ( -2.716 1.100 1.854) 3.467 3.570 ( 2.716 1.100 1.854) 3.467 3.635 ( -0.397 -0.019 -1.135) 1.203 3.635 ( 0.397 -0.019 -1.135) 1.203 3.684 ( -2.528 0.580 1.077) 2.809 3.684 ( 2.528 0.580 1.077) 2.809 3.845 ( -2.884 -1.571 -1.404) 3.572 3.845 ( 2.884 -1.571 -1.404) 3.572 4.089 ( -0.614 -0.331 -0.167) 0.717 4.089 ( 0.614 -0.331 -0.167) 0.717 4.150 ( -1.318 -2.408 -2.714) 3.860 4.150 ( 1.318 -2.408 -2.714) 3.860 4.243 ( -2.724 -2.432 -3.034) 4.747 4.243 ( 2.724 -2.432 -3.034) 4.747 4.286 ( -0.425 -3.821 -3.124) 4.954 4.286 ( 0.425 -3.821 -3.124) 4.954 4.564 ( -0.560 -0.695 -0.728) 1.152 4.564 ( 0.560 -0.695 -0.728) 1.152 4.633 ( -1.732 -2.333 -2.312) 3.713 4.633 ( 1.732 -2.333 -2.312) 3.713 5.121 ( -1.111 2.695 2.767) 4.020 5.121 ( 1.111 2.695 2.767) 4.020 5.165 ( -1.935 1.600 1.485) 2.917 5.165 ( 1.935 1.600 1.485) 2.917 5.400 ( -0.980 2.938 2.992) 4.306 5.400 ( 0.980 2.938 2.992) 4.306 5.463 ( -0.968 1.165 1.206) 1.936 5.463 ( 0.968 1.165 1.206) 1.936 5.545 ( -2.930 0.579 0.416) 3.015 5.545 ( 2.930 0.579 0.416) 3.015 5.612 ( -0.608 -1.662 -1.568) 2.365 5.612 ( 0.608 -1.662 -1.568) 2.365 7.031 ( -0.311 -0.177 -0.148) 0.387 7.031 ( 0.311 -0.177 -0.148) 0.387 7.056 ( -0.682 -0.580 -0.613) 1.085 7.056 ( 0.682 -0.580 -0.613) 1.085 7.192 ( -0.660 0.540 0.554) 1.017 7.192 ( 0.660 0.540 0.554) 1.017 7.223 ( -0.341 -0.262 -0.268) 0.506 7.223 ( 0.341 -0.262 -0.268) 0.506 7.487 ( -0.277 0.717 0.713) 1.048 7.487 ( 0.277 0.717 0.713) 1.048 7.533 ( -1.098 -0.680 -0.682) 1.460 7.533 ( 1.098 -0.680 -0.682) 1.460 ======================= Grid point 125 (23/24) ======================= q-point: (-0.50 -0.50 0.33) 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.640 ( 0.000 0.000 6.436) 6.436 0.640 ( 0.000 0.000 6.436) 6.436 0.899 ( 0.000 0.000 -2.137) 2.137 0.899 ( 0.000 0.000 -2.137) 2.137 1.097 ( 0.000 -0.000 -4.679) 4.679 1.097 ( 0.000 0.000 -4.679) 4.679 1.129 ( 0.000 0.000 -7.524) 7.524 1.129 ( 0.000 0.000 -7.524) 7.524 1.655 ( 0.000 0.000 5.914) 5.914 1.655 ( 0.000 0.000 5.914) 5.914 1.771 ( -0.000 -0.000 2.872) 2.872 1.771 ( -0.000 0.000 2.872) 2.872 1.788 ( 0.000 0.000 0.285) 0.285 1.788 ( 0.000 0.000 0.285) 0.285 1.885 ( 0.000 0.000 -1.370) 1.370 1.885 ( 0.000 0.000 -1.370) 1.370 1.960 ( 0.000 0.000 -3.472) 3.472 1.960 ( 0.000 0.000 -3.472) 3.472 2.015 ( 0.000 0.000 -0.104) 0.104 2.015 ( 0.000 0.000 -0.104) 0.104 2.269 ( 0.000 0.000 0.401) 0.401 2.269 ( 0.000 0.000 0.401) 0.401 2.296 ( 0.000 0.000 -1.520) 1.520 2.296 ( 0.000 0.000 -1.520) 1.520 2.833 ( 0.000 0.000 6.317) 6.317 2.833 ( 0.000 0.000 6.317) 6.317 2.937 ( 0.000 0.000 1.572) 1.572 2.937 ( 0.000 0.000 1.572) 1.572 3.007 ( -0.000 -0.000 -0.311) 0.311 3.007 ( 0.000 0.000 -0.311) 0.311 3.017 ( 0.000 -0.000 -0.155) 0.155 3.017 ( 0.000 0.000 -0.155) 0.155 3.330 ( 0.000 0.000 2.628) 2.628 3.330 ( 0.000 0.000 2.628) 2.628 3.351 ( 0.000 0.000 1.323) 1.323 3.351 ( 0.000 0.000 1.323) 1.323 3.412 ( -0.000 0.000 -1.160) 1.160 3.412 ( 0.000 0.000 -1.160) 1.160 3.420 ( -0.000 -0.000 -2.182) 2.182 3.420 ( 0.000 0.000 -2.182) 2.182 3.600 ( -0.000 -0.000 1.421) 1.421 3.600 ( 0.000 0.000 1.421) 1.421 3.614 ( 0.000 0.000 0.820) 0.820 3.614 ( 0.000 0.000 0.820) 0.820 3.700 ( 0.000 0.000 1.568) 1.568 3.700 ( 0.000 0.000 1.568) 1.568 3.829 ( 0.000 0.000 -3.507) 3.507 3.829 ( 0.000 0.000 -3.507) 3.507 4.090 ( 0.000 0.000 -0.027) 0.027 4.090 ( 0.000 0.000 -0.027) 0.027 4.111 ( 0.000 0.000 -0.736) 0.736 4.111 ( 0.000 0.000 -0.736) 0.736 4.224 ( -0.000 0.000 -3.297) 3.297 4.224 ( 0.000 0.000 -3.297) 3.297 4.251 ( 0.000 0.000 -4.325) 4.325 4.251 ( 0.000 0.000 -4.325) 4.325 4.561 ( 0.000 0.000 -0.705) 0.705 4.561 ( 0.000 0.000 -0.705) 0.705 4.607 ( 0.000 0.000 -2.912) 2.912 4.607 ( 0.000 0.000 -2.912) 2.912 5.151 ( 0.000 0.000 2.838) 2.838 5.151 ( 0.000 0.000 2.838) 2.838 5.173 ( 0.000 0.000 2.320) 2.320 5.173 ( 0.000 0.000 2.320) 2.320 5.430 ( 0.000 0.000 3.277) 3.277 5.430 ( 0.000 0.000 3.277) 3.277 5.478 ( 0.000 0.000 0.773) 0.773 5.478 ( 0.000 0.000 0.773) 0.773 5.553 ( 0.000 0.000 -0.188) 0.188 5.553 ( 0.000 0.000 -0.188) 0.188 5.590 ( 0.000 0.000 -1.433) 1.433 5.590 ( 0.000 0.000 -1.433) 1.433 7.030 ( 0.000 0.000 0.158) 0.158 7.030 ( 0.000 0.000 0.158) 0.158 7.050 ( 0.000 0.000 -0.784) 0.784 7.050 ( 0.000 0.000 -0.784) 0.784 7.197 ( 0.000 0.000 0.747) 0.747 7.197 ( 0.000 0.000 0.747) 0.747 7.221 ( 0.000 0.000 -0.687) 0.687 7.221 ( 0.000 0.000 -0.687) 0.687 7.496 ( 0.000 0.000 0.872) 0.872 7.496 ( 0.000 0.000 0.872) 0.872 7.525 ( 0.000 0.000 -0.807) 0.807 7.525 ( 0.000 0.000 -0.807) 0.807 ======================= Grid point 201 (24/24) ======================= q-point: (-0.50 -0.50 -0.50) 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 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( -4.447 -4.447 -4.447) 7.702 0.784 ( -4.447 -4.447 -4.447) 7.702 0.784 ( 4.447 4.447 4.447) 7.702 0.784 ( 4.447 4.447 4.447) 7.702 1.055 ( -0.249 -0.249 -0.249) 0.432 1.055 ( -0.249 -0.249 -0.249) 0.432 1.055 ( 0.249 0.249 0.249) 0.432 1.055 ( 0.249 0.249 0.249) 0.432 1.782 ( -2.546 -2.546 -2.546) 4.411 1.782 ( -2.546 -2.546 -2.546) 4.411 1.782 ( 2.546 2.546 2.546) 4.411 1.782 ( 2.546 2.546 2.546) 4.411 1.801 ( -1.406 -1.406 -1.406) 2.435 1.801 ( -1.406 -1.406 -1.406) 2.435 1.801 ( 1.406 1.406 1.406) 2.435 1.801 ( 1.406 1.406 1.406) 2.435 1.975 ( -1.729 -1.729 -1.729) 2.995 1.975 ( -1.729 -1.729 -1.729) 2.995 1.975 ( 1.729 1.729 1.729) 2.995 1.975 ( 1.729 1.729 1.729) 2.995 2.278 ( -0.296 -0.296 -0.296) 0.512 2.278 ( -0.296 -0.296 -0.296) 0.512 2.278 ( 0.296 0.296 0.296) 0.512 2.278 ( 0.296 0.296 0.296) 0.512 2.936 ( -1.603 -1.603 -1.603) 2.777 2.936 ( -1.603 -1.603 -1.603) 2.777 2.936 ( 1.603 1.603 1.603) 2.777 2.936 ( 1.603 1.603 1.603) 2.777 3.005 ( -0.243 -0.243 -0.243) 0.421 3.005 ( -0.243 -0.243 -0.243) 0.421 3.005 ( 0.243 0.243 0.243) 0.421 3.005 ( 0.243 0.243 0.243) 0.421 3.374 ( -0.769 -0.769 -0.769) 1.333 3.374 ( -0.769 -0.769 -0.769) 1.333 3.374 ( 0.769 0.769 0.769) 1.333 3.374 ( 0.769 0.769 0.769) 1.333 3.377 ( -1.015 -1.015 -1.015) 1.758 3.377 ( -1.015 -1.015 -1.015) 1.758 3.377 ( 1.015 1.015 1.015) 1.758 3.377 ( 1.015 1.015 1.015) 1.758 3.621 ( -0.219 -0.219 -0.219) 0.378 3.621 ( -0.219 -0.219 -0.219) 0.378 3.621 ( 0.219 0.219 0.219) 0.378 3.621 ( 0.219 0.219 0.219) 0.378 3.755 ( -2.080 -2.080 -2.080) 3.602 3.755 ( -2.080 -2.080 -2.080) 3.602 3.755 ( 2.080 2.080 2.080) 3.602 3.755 ( 2.080 2.080 2.080) 3.602 4.094 ( -0.370 -0.370 -0.370) 0.641 4.094 ( -0.370 -0.370 -0.370) 0.641 4.094 ( 0.370 0.370 0.370) 0.641 4.094 ( 0.370 0.370 0.370) 0.641 4.202 ( -0.449 -0.449 -0.449) 0.779 4.202 ( -0.449 -0.449 -0.449) 0.779 4.202 ( 0.449 0.449 0.449) 0.779 4.202 ( 0.449 0.449 0.449) 0.779 4.566 ( -0.680 -0.680 -0.680) 1.178 4.566 ( -0.680 -0.680 -0.680) 1.178 4.566 ( 0.680 0.680 0.680) 1.178 4.566 ( 0.680 0.680 0.680) 1.178 5.186 ( -0.388 -0.388 -0.388) 0.672 5.186 ( -0.388 -0.388 -0.388) 0.672 5.186 ( 0.388 0.388 0.388) 0.672 5.186 ( 0.388 0.388 0.388) 0.672 5.478 ( -0.646 -0.646 -0.646) 1.119 5.478 ( -0.646 -0.646 -0.646) 1.119 5.478 ( 0.646 0.646 0.646) 1.119 5.478 ( 0.646 0.646 0.646) 1.119 5.561 ( -0.637 -0.637 -0.637) 1.104 5.561 ( -0.637 -0.637 -0.637) 1.104 5.561 ( 0.637 0.637 0.637) 1.104 5.561 ( 0.637 0.637 0.637) 1.104 7.037 ( -0.294 -0.294 -0.294) 0.509 7.037 ( -0.294 -0.294 -0.294) 0.509 7.037 ( 0.294 0.294 0.294) 0.509 7.037 ( 0.294 0.294 0.294) 0.509 7.209 ( -0.312 -0.312 -0.312) 0.541 7.209 ( -0.312 -0.312 -0.312) 0.541 7.209 ( 0.312 0.312 0.312) 0.541 7.209 ( 0.312 0.312 0.312) 0.541 7.511 ( -0.397 -0.397 -0.397) 0.688 7.511 ( -0.397 -0.397 -0.397) 0.688 7.511 ( 0.397 0.397 0.397) 0.688 7.511 ( 0.397 0.397 0.397) 0.688 =================== 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 3/18144 10.0 7.022 7.022 7.022 0.000 0.000 0.000 3/18144 20.0 2.722 2.722 2.722 0.000 0.000 0.000 3/18144 30.0 1.623 1.623 1.623 0.000 0.000 0.000 3/18144 40.0 1.130 1.130 1.130 0.000 0.000 0.000 3/18144 50.0 0.860 0.860 0.860 0.000 0.000 0.000 3/18144 60.0 0.694 0.694 0.694 0.000 0.000 0.000 3/18144 70.0 0.582 0.582 0.582 0.000 0.000 0.000 3/18144 80.0 0.502 0.502 0.502 0.000 0.000 0.000 3/18144 90.0 0.442 0.442 0.442 0.000 0.000 0.000 3/18144 100.0 0.396 0.396 0.396 0.000 0.000 0.000 3/18144 110.0 0.358 0.358 0.358 0.000 0.000 0.000 3/18144 120.0 0.327 0.327 0.327 0.000 0.000 0.000 3/18144 130.0 0.301 0.301 0.301 0.000 0.000 0.000 3/18144 140.0 0.279 0.279 0.279 0.000 0.000 0.000 3/18144 150.0 0.260 0.260 0.260 0.000 0.000 0.000 3/18144 160.0 0.244 0.244 0.244 0.000 0.000 0.000 3/18144 170.0 0.229 0.229 0.229 0.000 0.000 0.000 3/18144 180.0 0.217 0.217 0.217 0.000 0.000 0.000 3/18144 190.0 0.205 0.205 0.205 0.000 0.000 0.000 3/18144 200.0 0.195 0.195 0.195 0.000 0.000 0.000 3/18144 210.0 0.185 0.185 0.185 0.000 0.000 0.000 3/18144 220.0 0.177 0.177 0.177 0.000 0.000 0.000 3/18144 230.0 0.169 0.169 0.169 0.000 0.000 0.000 3/18144 240.0 0.162 0.162 0.162 0.000 0.000 0.000 3/18144 250.0 0.156 0.156 0.156 0.000 0.000 0.000 3/18144 260.0 0.150 0.150 0.150 0.000 0.000 0.000 3/18144 270.0 0.144 0.144 0.144 0.000 0.000 0.000 3/18144 280.0 0.139 0.139 0.139 0.000 0.000 0.000 3/18144 290.0 0.134 0.134 0.134 0.000 0.000 0.000 3/18144 300.0 0.130 0.130 0.130 0.000 0.000 0.000 3/18144 310.0 0.126 0.126 0.126 0.000 0.000 0.000 3/18144 320.0 0.122 0.122 0.122 0.000 0.000 0.000 3/18144 330.0 0.118 0.118 0.118 0.000 0.000 0.000 3/18144 340.0 0.115 0.115 0.115 0.000 0.000 0.000 3/18144 350.0 0.111 0.111 0.111 0.000 0.000 0.000 3/18144 360.0 0.108 0.108 0.108 0.000 0.000 0.000 3/18144 370.0 0.105 0.105 0.105 0.000 0.000 0.000 3/18144 380.0 0.102 0.102 0.102 0.000 0.000 0.000 3/18144 390.0 0.100 0.100 0.100 0.000 0.000 0.000 3/18144 400.0 0.097 0.097 0.097 0.000 0.000 0.000 3/18144 410.0 0.095 0.095 0.095 0.000 0.000 0.000 3/18144 420.0 0.093 0.093 0.093 0.000 0.000 0.000 3/18144 430.0 0.091 0.091 0.091 0.000 0.000 0.000 3/18144 440.0 0.089 0.089 0.089 0.000 0.000 0.000 3/18144 450.0 0.087 0.087 0.087 0.000 0.000 0.000 3/18144 460.0 0.085 0.085 0.085 0.000 0.000 0.000 3/18144 470.0 0.083 0.083 0.083 0.000 0.000 0.000 3/18144 480.0 0.081 0.081 0.081 0.000 0.000 0.000 3/18144 490.0 0.080 0.080 0.080 0.000 0.000 0.000 3/18144 500.0 0.078 0.078 0.078 0.000 0.000 0.000 3/18144 510.0 0.076 0.076 0.076 0.000 0.000 0.000 3/18144 520.0 0.075 0.075 0.075 0.000 0.000 0.000 3/18144 530.0 0.074 0.074 0.074 0.000 0.000 0.000 3/18144 540.0 0.072 0.072 0.072 0.000 0.000 0.000 3/18144 550.0 0.071 0.071 0.071 0.000 0.000 0.000 3/18144 560.0 0.070 0.070 0.070 0.000 0.000 0.000 3/18144 570.0 0.068 0.068 0.068 0.000 0.000 0.000 3/18144 580.0 0.067 0.067 0.067 0.000 0.000 0.000 3/18144 590.0 0.066 0.066 0.066 0.000 0.000 0.000 3/18144 600.0 0.065 0.065 0.065 0.000 0.000 0.000 3/18144 610.0 0.064 0.064 0.064 0.000 0.000 0.000 3/18144 620.0 0.063 0.063 0.063 0.000 0.000 0.000 3/18144 630.0 0.062 0.062 0.062 0.000 0.000 0.000 3/18144 640.0 0.061 0.061 0.061 0.000 0.000 0.000 3/18144 650.0 0.060 0.060 0.060 0.000 0.000 0.000 3/18144 660.0 0.059 0.059 0.059 0.000 0.000 0.000 3/18144 670.0 0.058 0.058 0.058 0.000 0.000 0.000 3/18144 680.0 0.057 0.057 0.057 0.000 0.000 0.000 3/18144 690.0 0.057 0.057 0.057 0.000 0.000 0.000 3/18144 700.0 0.056 0.056 0.056 0.000 0.000 0.000 3/18144 710.0 0.055 0.055 0.055 0.000 0.000 0.000 3/18144 720.0 0.054 0.054 0.054 0.000 0.000 0.000 3/18144 730.0 0.053 0.053 0.053 0.000 0.000 0.000 3/18144 740.0 0.053 0.053 0.053 0.000 0.000 0.000 3/18144 750.0 0.052 0.052 0.052 0.000 0.000 0.000 3/18144 760.0 0.051 0.051 0.051 0.000 0.000 0.000 3/18144 770.0 0.051 0.051 0.051 0.000 0.000 0.000 3/18144 780.0 0.050 0.050 0.050 0.000 0.000 0.000 3/18144 790.0 0.049 0.049 0.049 0.000 0.000 0.000 3/18144 800.0 0.049 0.049 0.049 0.000 0.000 0.000 3/18144 810.0 0.048 0.048 0.048 0.000 0.000 0.000 3/18144 820.0 0.048 0.048 0.048 0.000 0.000 0.000 3/18144 830.0 0.047 0.047 0.047 0.000 0.000 0.000 3/18144 840.0 0.046 0.046 0.046 0.000 0.000 0.000 3/18144 850.0 0.046 0.046 0.046 0.000 0.000 0.000 3/18144 860.0 0.045 0.045 0.045 0.000 0.000 0.000 3/18144 870.0 0.045 0.045 0.045 0.000 0.000 0.000 3/18144 880.0 0.044 0.044 0.044 0.000 0.000 0.000 3/18144 890.0 0.044 0.044 0.044 0.000 0.000 0.000 3/18144 900.0 0.043 0.043 0.043 0.000 0.000 0.000 3/18144 910.0 0.043 0.043 0.043 0.000 0.000 0.000 3/18144 920.0 0.042 0.042 0.042 0.000 0.000 0.000 3/18144 930.0 0.042 0.042 0.042 0.000 0.000 0.000 3/18144 940.0 0.042 0.042 0.042 0.000 0.000 0.000 3/18144 950.0 0.041 0.041 0.041 0.000 0.000 0.000 3/18144 960.0 0.041 0.041 0.041 0.000 0.000 0.000 3/18144 970.0 0.040 0.040 0.040 0.000 0.000 0.000 3/18144 980.0 0.040 0.040 0.040 0.000 0.000 0.000 3/18144 990.0 0.039 0.039 0.039 0.000 0.000 0.000 3/18144 1000.0 0.039 0.039 0.039 0.000 0.000 0.000 3/18144 Thermal conductivity related properties were written into "kappa-m666.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:59:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|