----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:23:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.037422595000000 2.037422595000000 10.604738180000000 b 2.037422595000000 -2.037422595000000 10.604738180000000 c 2.037422595000000 2.037422595000000 -10.604738180000000 Atomic positions (fractional): *1 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 *2 F 0.90520707806114 0.40520707806114 0.50000000000000 18.998 3 F 0.40520707806114 0.90520707806114 0.50000000000000 18.998 4 F 0.09479292193886 0.59479292193886 0.50000000000000 18.998 5 F 0.59479292193886 0.09479292193886 0.50000000000000 18.998 *6 F 0.19128466584833 0.19128466584833 0.00000000000000 18.998 7 F 0.80871533415167 0.80871533415167 0.00000000000000 18.998 *8 K 0.31570940810195 0.31570940810195 0.00000000000000 39.098 9 K 0.68429059189805 0.68429059189805 0.00000000000000 39.098 *10 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 *11 Zn 0.09639331677219 0.09639331677219 0.00000000000000 65.380 12 Zn 0.90360668322781 0.90360668322781 0.00000000000000 65.380 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.074845190000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.074845190000000 0.000000000000000 c 0.000000000000000 0.000000000000000 21.209476360000000 Atomic positions (fractional): *1 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 1 *2 F 0.00000000000000 0.50000000000000 0.40520707806114 18.998 > 2 3 F 0.50000000000000 0.00000000000000 0.40520707806114 18.998 > 3 4 F 0.50000000000000 0.00000000000000 0.09479292193886 18.998 > 4 5 F 0.00000000000000 0.50000000000000 0.09479292193886 18.998 > 5 *6 F 0.00000000000000 0.00000000000000 0.19128466584833 18.998 > 6 7 F 0.50000000000000 0.50000000000000 0.30871533415167 18.998 > 7 8 F 0.50000000000000 0.50000000000000 0.50000000000000 18.998 > 1 9 F 0.50000000000000 0.00000000000000 0.90520707806114 18.998 > 2 10 F 0.00000000000000 0.50000000000000 0.90520707806114 18.998 > 3 11 F 0.00000000000000 0.50000000000000 0.59479292193886 18.998 > 4 12 F 0.50000000000000 0.00000000000000 0.59479292193886 18.998 > 5 13 F 0.50000000000000 0.50000000000000 0.69128466584833 18.998 > 6 14 F 0.00000000000000 0.00000000000000 0.80871533415167 18.998 > 7 *15 K 0.00000000000000 0.00000000000000 0.31570940810195 39.098 > 8 16 K 0.50000000000000 0.50000000000000 0.18429059189805 39.098 > 9 *17 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 > 10 18 K 0.50000000000000 0.50000000000000 0.81570940810195 39.098 > 8 19 K 0.00000000000000 0.00000000000000 0.68429059189805 39.098 > 9 20 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 10 *21 Zn 0.00000000000000 0.00000000000000 0.09639331677219 65.380 > 11 22 Zn 0.50000000000000 0.50000000000000 0.40360668322781 65.380 > 12 23 Zn 0.50000000000000 0.50000000000000 0.59639331677219 65.380 > 11 24 Zn 0.00000000000000 0.00000000000000 0.90360668322781 65.380 > 12 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.149690379999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.149690379999999 0.000000000000000 c 0.000000000000000 0.000000000000000 21.209476360000000 Atomic positions (fractional): *1 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.00000000000000 0.00000000000000 18.998 > 1 3 F 0.00000000000000 0.50000000000000 0.00000000000000 18.998 > 1 4 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 1 *5 F 0.00000000000000 0.25000000000000 0.40520707806114 18.998 > 2 6 F 0.50000000000000 0.25000000000000 0.40520707806114 18.998 > 2 7 F 0.00000000000000 0.75000000000000 0.40520707806114 18.998 > 2 8 F 0.50000000000000 0.75000000000000 0.40520707806114 18.998 > 2 9 F 0.25000000000000 0.00000000000000 0.40520707806114 18.998 > 3 10 F 0.75000000000000 0.00000000000000 0.40520707806114 18.998 > 3 11 F 0.25000000000000 0.50000000000000 0.40520707806114 18.998 > 3 12 F 0.75000000000000 0.50000000000000 0.40520707806114 18.998 > 3 13 F 0.25000000000000 0.00000000000000 0.09479292193886 18.998 > 4 14 F 0.75000000000000 0.00000000000000 0.09479292193886 18.998 > 4 15 F 0.25000000000000 0.50000000000000 0.09479292193886 18.998 > 4 16 F 0.75000000000000 0.50000000000000 0.09479292193886 18.998 > 4 17 F 0.00000000000000 0.25000000000000 0.09479292193886 18.998 > 5 18 F 0.50000000000000 0.25000000000000 0.09479292193886 18.998 > 5 19 F 0.00000000000000 0.75000000000000 0.09479292193886 18.998 > 5 20 F 0.50000000000000 0.75000000000000 0.09479292193886 18.998 > 5 *21 F 0.00000000000000 0.00000000000000 0.19128466584833 18.998 > 6 22 F 0.50000000000000 0.00000000000000 0.19128466584833 18.998 > 6 23 F 0.00000000000000 0.50000000000000 0.19128466584833 18.998 > 6 24 F 0.50000000000000 0.50000000000000 0.19128466584833 18.998 > 6 25 F 0.25000000000000 0.25000000000000 0.30871533415167 18.998 > 7 26 F 0.75000000000000 0.25000000000000 0.30871533415167 18.998 > 7 27 F 0.25000000000000 0.75000000000000 0.30871533415167 18.998 > 7 28 F 0.75000000000000 0.75000000000000 0.30871533415167 18.998 > 7 29 F 0.25000000000000 0.25000000000000 0.50000000000000 18.998 > 1 30 F 0.75000000000000 0.25000000000000 0.50000000000000 18.998 > 1 31 F 0.25000000000000 0.75000000000000 0.50000000000000 18.998 > 1 32 F 0.75000000000000 0.75000000000000 0.50000000000000 18.998 > 1 33 F 0.25000000000000 0.00000000000000 0.90520707806114 18.998 > 2 34 F 0.75000000000000 0.00000000000000 0.90520707806114 18.998 > 2 35 F 0.25000000000000 0.50000000000000 0.90520707806114 18.998 > 2 36 F 0.75000000000000 0.50000000000000 0.90520707806114 18.998 > 2 37 F 0.00000000000000 0.25000000000000 0.90520707806114 18.998 > 3 38 F 0.50000000000000 0.25000000000000 0.90520707806114 18.998 > 3 39 F 0.00000000000000 0.75000000000000 0.90520707806114 18.998 > 3 40 F 0.50000000000000 0.75000000000000 0.90520707806114 18.998 > 3 41 F 0.00000000000000 0.25000000000000 0.59479292193886 18.998 > 4 42 F 0.50000000000000 0.25000000000000 0.59479292193886 18.998 > 4 43 F 0.00000000000000 0.75000000000000 0.59479292193886 18.998 > 4 44 F 0.50000000000000 0.75000000000000 0.59479292193886 18.998 > 4 45 F 0.25000000000000 0.00000000000000 0.59479292193886 18.998 > 5 46 F 0.75000000000000 0.00000000000000 0.59479292193886 18.998 > 5 47 F 0.25000000000000 0.50000000000000 0.59479292193886 18.998 > 5 48 F 0.75000000000000 0.50000000000000 0.59479292193886 18.998 > 5 49 F 0.25000000000000 0.25000000000000 0.69128466584833 18.998 > 6 50 F 0.75000000000000 0.25000000000000 0.69128466584833 18.998 > 6 51 F 0.25000000000000 0.75000000000000 0.69128466584833 18.998 > 6 52 F 0.75000000000000 0.75000000000000 0.69128466584833 18.998 > 6 53 F 0.00000000000000 0.00000000000000 0.80871533415167 18.998 > 7 54 F 0.50000000000000 0.00000000000000 0.80871533415167 18.998 > 7 55 F 0.00000000000000 0.50000000000000 0.80871533415167 18.998 > 7 56 F 0.50000000000000 0.50000000000000 0.80871533415167 18.998 > 7 *57 K 0.00000000000000 0.00000000000000 0.31570940810195 39.098 > 8 58 K 0.50000000000000 0.00000000000000 0.31570940810195 39.098 > 8 59 K 0.00000000000000 0.50000000000000 0.31570940810195 39.098 > 8 60 K 0.50000000000000 0.50000000000000 0.31570940810195 39.098 > 8 61 K 0.25000000000000 0.25000000000000 0.18429059189805 39.098 > 9 62 K 0.75000000000000 0.25000000000000 0.18429059189805 39.098 > 9 63 K 0.25000000000000 0.75000000000000 0.18429059189805 39.098 > 9 64 K 0.75000000000000 0.75000000000000 0.18429059189805 39.098 > 9 *65 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 > 10 66 K 0.75000000000000 0.25000000000000 0.00000000000000 39.098 > 10 67 K 0.25000000000000 0.75000000000000 0.00000000000000 39.098 > 10 68 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 > 10 69 K 0.25000000000000 0.25000000000000 0.81570940810195 39.098 > 8 70 K 0.75000000000000 0.25000000000000 0.81570940810195 39.098 > 8 71 K 0.25000000000000 0.75000000000000 0.81570940810195 39.098 > 8 72 K 0.75000000000000 0.75000000000000 0.81570940810195 39.098 > 8 73 K 0.00000000000000 0.00000000000000 0.68429059189805 39.098 > 9 74 K 0.50000000000000 0.00000000000000 0.68429059189805 39.098 > 9 75 K 0.00000000000000 0.50000000000000 0.68429059189805 39.098 > 9 76 K 0.50000000000000 0.50000000000000 0.68429059189805 39.098 > 9 77 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 10 78 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 10 79 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 10 80 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 10 *81 Zn 0.00000000000000 0.00000000000000 0.09639331677219 65.380 > 11 82 Zn 0.50000000000000 0.00000000000000 0.09639331677219 65.380 > 11 83 Zn 0.00000000000000 0.50000000000000 0.09639331677219 65.380 > 11 84 Zn 0.50000000000000 0.50000000000000 0.09639331677219 65.380 > 11 85 Zn 0.25000000000000 0.25000000000000 0.40360668322781 65.380 > 12 86 Zn 0.75000000000000 0.25000000000000 0.40360668322781 65.380 > 12 87 Zn 0.25000000000000 0.75000000000000 0.40360668322781 65.380 > 12 88 Zn 0.75000000000000 0.75000000000000 0.40360668322781 65.380 > 12 89 Zn 0.25000000000000 0.25000000000000 0.59639331677219 65.380 > 11 90 Zn 0.75000000000000 0.25000000000000 0.59639331677219 65.380 > 11 91 Zn 0.25000000000000 0.75000000000000 0.59639331677219 65.380 > 11 92 Zn 0.75000000000000 0.75000000000000 0.59639331677219 65.380 > 11 93 Zn 0.00000000000000 0.00000000000000 0.90360668322781 65.380 > 12 94 Zn 0.50000000000000 0.00000000000000 0.90360668322781 65.380 > 12 95 Zn 0.00000000000000 0.50000000000000 0.90360668322781 65.380 > 12 96 Zn 0.50000000000000 0.50000000000000 0.90360668322781 65.380 > 12 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.2822319 0.0000000 0.0000000 0.0000000 2.2822319 0.0000000 0.0000000 0.0000000 2.2525742 -------------------------- Born effective charges -------------------------- 1 F -0.8992639 0.0000000 0.0000000 0.0000000 -0.8992639 0.0000000 0.0000000 0.0000000 -1.5886639 2 F -1.6954154 0.0000000 0.0000000 0.0000000 -0.9176086 0.0000000 0.0000000 0.0000000 -0.8472159 3 F -0.9176086 0.0000000 0.0000000 0.0000000 -1.6954154 0.0000000 0.0000000 0.0000000 -0.8472159 4 F -1.6954154 0.0000000 0.0000000 0.0000000 -0.9176086 0.0000000 0.0000000 0.0000000 -0.8472159 5 F -0.9176086 0.0000000 0.0000000 0.0000000 -1.6954154 0.0000000 0.0000000 0.0000000 -0.8472159 6 F -0.9788479 0.0000000 0.0000000 0.0000000 -0.9788479 0.0000000 0.0000000 0.0000000 -1.4377921 7 F -0.9788479 0.0000000 0.0000000 0.0000000 -0.9788479 0.0000000 0.0000000 0.0000000 -1.4377921 8 K 1.1559780 0.0000000 0.0000000 0.0000000 1.1559780 0.0000000 0.0000000 0.0000000 1.2548941 9 K 1.1559780 0.0000000 0.0000000 0.0000000 1.1559780 0.0000000 0.0000000 0.0000000 1.2548941 10 K 1.2016083 0.0000000 0.0000000 0.0000000 1.2016083 0.0000000 0.0000000 0.0000000 1.1186369 11 Zn 2.2847217 0.0000000 0.0000000 0.0000000 2.2847217 0.0000000 0.0000000 0.0000000 2.1123433 12 Zn 2.2847217 0.0000000 0.0000000 0.0000000 2.2847217 0.0000000 0.0000000 0.0000000 2.1123433 ---------------------------------------------------------------------------- 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: 288/288 Permutation basis: 6444/6444 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 462 Number of blocks in projector: 468 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 7 --- Eigsh_solver_block: 1 / 7 --- Block_size: 199 Use standard eigh solver. --- Eigsh_solver_block: 2 / 7 --- Block_size: 134 Use standard eigh solver. --- Eigsh_solver_block: 3 / 7 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 4 / 7 --- Block_size: 19 Use standard eigh solver. --- Eigsh_solver_block: 5 / 7 --- Block_size: 6 Use standard eigh solver. --- Eigsh_solver_block: 6 / 7 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 7 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (462, 449), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (6, 6), data: True |-- (19, 19), data: True |-- (102, 102), data: True |-- (134, 128), data: True |-- (199, 192), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 160 - Time: 0.315 Solver_block: 160 / 160 - Time: 0.258 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.697 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 288/288 Permutation basis: 6444/6444 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 462 Number of blocks in projector: 468 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 7 --- Eigsh_solver_block: 1 / 7 --- Block_size: 199 Use standard eigh solver. --- Eigsh_solver_block: 2 / 7 --- Block_size: 134 Use standard eigh solver. --- Eigsh_solver_block: 3 / 7 --- Block_size: 102 Use standard eigh solver. --- Eigsh_solver_block: 4 / 7 --- Block_size: 19 Use standard eigh solver. --- Eigsh_solver_block: 5 / 7 --- Block_size: 6 Use standard eigh solver. --- Eigsh_solver_block: 6 / 7 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 7 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (462, 449), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (6, 6), data: True |-- (19, 19), data: True |-- (102, 102), data: True |-- (134, 128), data: True |-- (199, 192), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 19:23:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:23:57]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.037422595000000 2.037422595000000 10.604738180000000 b 2.037422595000000 -2.037422595000000 10.604738180000000 c 2.037422595000000 2.037422595000000 -10.604738180000000 Atomic positions (fractional): 1 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 2 F 0.90520707806114 0.40520707806114 0.50000000000000 18.998 3 F 0.40520707806114 0.90520707806114 0.50000000000000 18.998 4 F 0.09479292193886 0.59479292193886 0.50000000000000 18.998 5 F 0.59479292193886 0.09479292193886 0.50000000000000 18.998 6 F 0.19128466584833 0.19128466584833 0.00000000000000 18.998 7 F 0.80871533415167 0.80871533415167 0.00000000000000 18.998 8 K 0.31570940810195 0.31570940810195 0.00000000000000 39.098 9 K 0.68429059189805 0.68429059189805 0.00000000000000 39.098 10 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 11 Zn 0.09639331677219 0.09639331677219 0.00000000000000 65.380 12 Zn 0.90360668322781 0.90360668322781 0.00000000000000 65.380 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.149690379999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.149690379999999 0.000000000000000 c 0.000000000000000 0.000000000000000 21.209476360000000 Atomic positions (fractional): 1 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.00000000000000 0.00000000000000 18.998 > 1 3 F 0.00000000000000 0.50000000000000 0.00000000000000 18.998 > 1 4 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 1 5 F 0.00000000000000 0.25000000000000 0.40520707806114 18.998 > 5 6 F 0.50000000000000 0.25000000000000 0.40520707806114 18.998 > 5 7 F 0.00000000000000 0.75000000000000 0.40520707806114 18.998 > 5 8 F 0.50000000000000 0.75000000000000 0.40520707806114 18.998 > 5 9 F 0.25000000000000 0.00000000000000 0.40520707806114 18.998 > 9 10 F 0.75000000000000 0.00000000000000 0.40520707806114 18.998 > 9 11 F 0.25000000000000 0.50000000000000 0.40520707806114 18.998 > 9 12 F 0.75000000000000 0.50000000000000 0.40520707806114 18.998 > 9 13 F 0.25000000000000 0.00000000000000 0.09479292193886 18.998 > 13 14 F 0.75000000000000 0.00000000000000 0.09479292193886 18.998 > 13 15 F 0.25000000000000 0.50000000000000 0.09479292193886 18.998 > 13 16 F 0.75000000000000 0.50000000000000 0.09479292193886 18.998 > 13 17 F 0.00000000000000 0.25000000000000 0.09479292193886 18.998 > 17 18 F 0.50000000000000 0.25000000000000 0.09479292193886 18.998 > 17 19 F 0.00000000000000 0.75000000000000 0.09479292193886 18.998 > 17 20 F 0.50000000000000 0.75000000000000 0.09479292193886 18.998 > 17 21 F 0.00000000000000 0.00000000000000 0.19128466584833 18.998 > 21 22 F 0.50000000000000 0.00000000000000 0.19128466584833 18.998 > 21 23 F 0.00000000000000 0.50000000000000 0.19128466584833 18.998 > 21 24 F 0.50000000000000 0.50000000000000 0.19128466584833 18.998 > 21 25 F 0.25000000000000 0.25000000000000 0.30871533415167 18.998 > 25 26 F 0.75000000000000 0.25000000000000 0.30871533415167 18.998 > 25 27 F 0.25000000000000 0.75000000000000 0.30871533415167 18.998 > 25 28 F 0.75000000000000 0.75000000000000 0.30871533415167 18.998 > 25 29 F 0.25000000000000 0.25000000000000 0.50000000000000 18.998 > 1 30 F 0.75000000000000 0.25000000000000 0.50000000000000 18.998 > 1 31 F 0.25000000000000 0.75000000000000 0.50000000000000 18.998 > 1 32 F 0.75000000000000 0.75000000000000 0.50000000000000 18.998 > 1 33 F 0.25000000000000 0.00000000000000 0.90520707806114 18.998 > 5 34 F 0.75000000000000 0.00000000000000 0.90520707806114 18.998 > 5 35 F 0.25000000000000 0.50000000000000 0.90520707806114 18.998 > 5 36 F 0.75000000000000 0.50000000000000 0.90520707806114 18.998 > 5 37 F 0.00000000000000 0.25000000000000 0.90520707806114 18.998 > 9 38 F 0.50000000000000 0.25000000000000 0.90520707806114 18.998 > 9 39 F 0.00000000000000 0.75000000000000 0.90520707806114 18.998 > 9 40 F 0.50000000000000 0.75000000000000 0.90520707806114 18.998 > 9 41 F 0.00000000000000 0.25000000000000 0.59479292193886 18.998 > 13 42 F 0.50000000000000 0.25000000000000 0.59479292193886 18.998 > 13 43 F 0.00000000000000 0.75000000000000 0.59479292193886 18.998 > 13 44 F 0.50000000000000 0.75000000000000 0.59479292193886 18.998 > 13 45 F 0.25000000000000 0.00000000000000 0.59479292193886 18.998 > 17 46 F 0.75000000000000 0.00000000000000 0.59479292193886 18.998 > 17 47 F 0.25000000000000 0.50000000000000 0.59479292193886 18.998 > 17 48 F 0.75000000000000 0.50000000000000 0.59479292193886 18.998 > 17 49 F 0.25000000000000 0.25000000000000 0.69128466584833 18.998 > 21 50 F 0.75000000000000 0.25000000000000 0.69128466584833 18.998 > 21 51 F 0.25000000000000 0.75000000000000 0.69128466584833 18.998 > 21 52 F 0.75000000000000 0.75000000000000 0.69128466584833 18.998 > 21 53 F 0.00000000000000 0.00000000000000 0.80871533415167 18.998 > 25 54 F 0.50000000000000 0.00000000000000 0.80871533415167 18.998 > 25 55 F 0.00000000000000 0.50000000000000 0.80871533415167 18.998 > 25 56 F 0.50000000000000 0.50000000000000 0.80871533415167 18.998 > 25 57 K 0.00000000000000 0.00000000000000 0.31570940810195 39.098 > 57 58 K 0.50000000000000 0.00000000000000 0.31570940810195 39.098 > 57 59 K 0.00000000000000 0.50000000000000 0.31570940810195 39.098 > 57 60 K 0.50000000000000 0.50000000000000 0.31570940810195 39.098 > 57 61 K 0.25000000000000 0.25000000000000 0.18429059189805 39.098 > 61 62 K 0.75000000000000 0.25000000000000 0.18429059189805 39.098 > 61 63 K 0.25000000000000 0.75000000000000 0.18429059189805 39.098 > 61 64 K 0.75000000000000 0.75000000000000 0.18429059189805 39.098 > 61 65 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 > 65 66 K 0.75000000000000 0.25000000000000 0.00000000000000 39.098 > 65 67 K 0.25000000000000 0.75000000000000 0.00000000000000 39.098 > 65 68 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 > 65 69 K 0.25000000000000 0.25000000000000 0.81570940810195 39.098 > 57 70 K 0.75000000000000 0.25000000000000 0.81570940810195 39.098 > 57 71 K 0.25000000000000 0.75000000000000 0.81570940810195 39.098 > 57 72 K 0.75000000000000 0.75000000000000 0.81570940810195 39.098 > 57 73 K 0.00000000000000 0.00000000000000 0.68429059189805 39.098 > 61 74 K 0.50000000000000 0.00000000000000 0.68429059189805 39.098 > 61 75 K 0.00000000000000 0.50000000000000 0.68429059189805 39.098 > 61 76 K 0.50000000000000 0.50000000000000 0.68429059189805 39.098 > 61 77 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 65 78 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 65 79 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 65 80 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 65 81 Zn 0.00000000000000 0.00000000000000 0.09639331677219 65.380 > 81 82 Zn 0.50000000000000 0.00000000000000 0.09639331677219 65.380 > 81 83 Zn 0.00000000000000 0.50000000000000 0.09639331677219 65.380 > 81 84 Zn 0.50000000000000 0.50000000000000 0.09639331677219 65.380 > 81 85 Zn 0.25000000000000 0.25000000000000 0.40360668322781 65.380 > 85 86 Zn 0.75000000000000 0.25000000000000 0.40360668322781 65.380 > 85 87 Zn 0.25000000000000 0.75000000000000 0.40360668322781 65.380 > 85 88 Zn 0.75000000000000 0.75000000000000 0.40360668322781 65.380 > 85 89 Zn 0.25000000000000 0.25000000000000 0.59639331677219 65.380 > 81 90 Zn 0.75000000000000 0.25000000000000 0.59639331677219 65.380 > 81 91 Zn 0.25000000000000 0.75000000000000 0.59639331677219 65.380 > 81 92 Zn 0.75000000000000 0.75000000000000 0.59639331677219 65.380 > 81 93 Zn 0.00000000000000 0.00000000000000 0.90360668322781 65.380 > 85 94 Zn 0.50000000000000 0.00000000000000 0.90360668322781 65.380 > 85 95 Zn 0.00000000000000 0.50000000000000 0.90360668322781 65.380 > 85 96 Zn 0.50000000000000 0.50000000000000 0.90360668322781 65.380 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.2822319 0.0000000 0.0000000 0.0000000 2.2822319 0.0000000 0.0000000 0.0000000 2.2525742 -------------------------- Born effective charges -------------------------- 1 F -0.8992639 0.0000000 0.0000000 0.0000000 -0.8992639 0.0000000 0.0000000 0.0000000 -1.5886639 2 F -1.6954154 0.0000000 0.0000000 0.0000000 -0.9176086 0.0000000 0.0000000 0.0000000 -0.8472159 3 F -0.9176086 0.0000000 0.0000000 0.0000000 -1.6954154 0.0000000 0.0000000 0.0000000 -0.8472159 4 F -1.6954154 0.0000000 0.0000000 0.0000000 -0.9176086 0.0000000 0.0000000 0.0000000 -0.8472159 5 F -0.9176086 0.0000000 0.0000000 0.0000000 -1.6954154 0.0000000 0.0000000 0.0000000 -0.8472159 6 F -0.9788479 0.0000000 0.0000000 0.0000000 -0.9788479 0.0000000 0.0000000 0.0000000 -1.4377921 7 F -0.9788479 0.0000000 0.0000000 0.0000000 -0.9788479 0.0000000 0.0000000 0.0000000 -1.4377921 8 K 1.1559780 0.0000000 0.0000000 0.0000000 1.1559780 0.0000000 0.0000000 0.0000000 1.2548941 9 K 1.1559780 0.0000000 0.0000000 0.0000000 1.1559780 0.0000000 0.0000000 0.0000000 1.2548941 10 K 1.2016083 0.0000000 0.0000000 0.0000000 1.2016083 0.0000000 0.0000000 0.0000000 1.1186369 11 Zn 2.2847217 0.0000000 0.0000000 0.0000000 2.2847217 0.0000000 0.0000000 0.0000000 2.1123433 12 Zn 2.2847217 0.0000000 0.0000000 0.0000000 2.2847217 0.0000000 0.0000000 0.0000000 2.1123433 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 21, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 57, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000013 (zzz) 0.00000013 (zzz) 0.00000013 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) 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 19:24:06]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:24:06]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.037422595000000 2.037422595000000 10.604738180000000 b 2.037422595000000 -2.037422595000000 10.604738180000000 c 2.037422595000000 2.037422595000000 -10.604738180000000 Atomic positions (fractional): 1 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 2 F 0.90520707806114 0.40520707806114 0.50000000000000 18.998 3 F 0.40520707806114 0.90520707806114 0.50000000000000 18.998 4 F 0.09479292193886 0.59479292193886 0.50000000000000 18.998 5 F 0.59479292193886 0.09479292193886 0.50000000000000 18.998 6 F 0.19128466584833 0.19128466584833 0.00000000000000 18.998 7 F 0.80871533415167 0.80871533415167 0.00000000000000 18.998 8 K 0.31570940810195 0.31570940810195 0.00000000000000 39.098 9 K 0.68429059189805 0.68429059189805 0.00000000000000 39.098 10 K 0.50000000000000 0.50000000000000 0.00000000000000 39.098 11 Zn 0.09639331677219 0.09639331677219 0.00000000000000 65.380 12 Zn 0.90360668322781 0.90360668322781 0.00000000000000 65.380 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.149690379999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.149690379999999 0.000000000000000 c 0.000000000000000 0.000000000000000 21.209476360000000 Atomic positions (fractional): 1 F 0.00000000000000 0.00000000000000 0.00000000000000 18.998 > 1 2 F 0.50000000000000 0.00000000000000 0.00000000000000 18.998 > 1 3 F 0.00000000000000 0.50000000000000 0.00000000000000 18.998 > 1 4 F 0.50000000000000 0.50000000000000 0.00000000000000 18.998 > 1 5 F 0.00000000000000 0.25000000000000 0.40520707806114 18.998 > 5 6 F 0.50000000000000 0.25000000000000 0.40520707806114 18.998 > 5 7 F 0.00000000000000 0.75000000000000 0.40520707806114 18.998 > 5 8 F 0.50000000000000 0.75000000000000 0.40520707806114 18.998 > 5 9 F 0.25000000000000 0.00000000000000 0.40520707806114 18.998 > 9 10 F 0.75000000000000 0.00000000000000 0.40520707806114 18.998 > 9 11 F 0.25000000000000 0.50000000000000 0.40520707806114 18.998 > 9 12 F 0.75000000000000 0.50000000000000 0.40520707806114 18.998 > 9 13 F 0.25000000000000 0.00000000000000 0.09479292193886 18.998 > 13 14 F 0.75000000000000 0.00000000000000 0.09479292193886 18.998 > 13 15 F 0.25000000000000 0.50000000000000 0.09479292193886 18.998 > 13 16 F 0.75000000000000 0.50000000000000 0.09479292193886 18.998 > 13 17 F 0.00000000000000 0.25000000000000 0.09479292193886 18.998 > 17 18 F 0.50000000000000 0.25000000000000 0.09479292193886 18.998 > 17 19 F 0.00000000000000 0.75000000000000 0.09479292193886 18.998 > 17 20 F 0.50000000000000 0.75000000000000 0.09479292193886 18.998 > 17 21 F 0.00000000000000 0.00000000000000 0.19128466584833 18.998 > 21 22 F 0.50000000000000 0.00000000000000 0.19128466584833 18.998 > 21 23 F 0.00000000000000 0.50000000000000 0.19128466584833 18.998 > 21 24 F 0.50000000000000 0.50000000000000 0.19128466584833 18.998 > 21 25 F 0.25000000000000 0.25000000000000 0.30871533415167 18.998 > 25 26 F 0.75000000000000 0.25000000000000 0.30871533415167 18.998 > 25 27 F 0.25000000000000 0.75000000000000 0.30871533415167 18.998 > 25 28 F 0.75000000000000 0.75000000000000 0.30871533415167 18.998 > 25 29 F 0.25000000000000 0.25000000000000 0.50000000000000 18.998 > 1 30 F 0.75000000000000 0.25000000000000 0.50000000000000 18.998 > 1 31 F 0.25000000000000 0.75000000000000 0.50000000000000 18.998 > 1 32 F 0.75000000000000 0.75000000000000 0.50000000000000 18.998 > 1 33 F 0.25000000000000 0.00000000000000 0.90520707806114 18.998 > 5 34 F 0.75000000000000 0.00000000000000 0.90520707806114 18.998 > 5 35 F 0.25000000000000 0.50000000000000 0.90520707806114 18.998 > 5 36 F 0.75000000000000 0.50000000000000 0.90520707806114 18.998 > 5 37 F 0.00000000000000 0.25000000000000 0.90520707806114 18.998 > 9 38 F 0.50000000000000 0.25000000000000 0.90520707806114 18.998 > 9 39 F 0.00000000000000 0.75000000000000 0.90520707806114 18.998 > 9 40 F 0.50000000000000 0.75000000000000 0.90520707806114 18.998 > 9 41 F 0.00000000000000 0.25000000000000 0.59479292193886 18.998 > 13 42 F 0.50000000000000 0.25000000000000 0.59479292193886 18.998 > 13 43 F 0.00000000000000 0.75000000000000 0.59479292193886 18.998 > 13 44 F 0.50000000000000 0.75000000000000 0.59479292193886 18.998 > 13 45 F 0.25000000000000 0.00000000000000 0.59479292193886 18.998 > 17 46 F 0.75000000000000 0.00000000000000 0.59479292193886 18.998 > 17 47 F 0.25000000000000 0.50000000000000 0.59479292193886 18.998 > 17 48 F 0.75000000000000 0.50000000000000 0.59479292193886 18.998 > 17 49 F 0.25000000000000 0.25000000000000 0.69128466584833 18.998 > 21 50 F 0.75000000000000 0.25000000000000 0.69128466584833 18.998 > 21 51 F 0.25000000000000 0.75000000000000 0.69128466584833 18.998 > 21 52 F 0.75000000000000 0.75000000000000 0.69128466584833 18.998 > 21 53 F 0.00000000000000 0.00000000000000 0.80871533415167 18.998 > 25 54 F 0.50000000000000 0.00000000000000 0.80871533415167 18.998 > 25 55 F 0.00000000000000 0.50000000000000 0.80871533415167 18.998 > 25 56 F 0.50000000000000 0.50000000000000 0.80871533415167 18.998 > 25 57 K 0.00000000000000 0.00000000000000 0.31570940810195 39.098 > 57 58 K 0.50000000000000 0.00000000000000 0.31570940810195 39.098 > 57 59 K 0.00000000000000 0.50000000000000 0.31570940810195 39.098 > 57 60 K 0.50000000000000 0.50000000000000 0.31570940810195 39.098 > 57 61 K 0.25000000000000 0.25000000000000 0.18429059189805 39.098 > 61 62 K 0.75000000000000 0.25000000000000 0.18429059189805 39.098 > 61 63 K 0.25000000000000 0.75000000000000 0.18429059189805 39.098 > 61 64 K 0.75000000000000 0.75000000000000 0.18429059189805 39.098 > 61 65 K 0.25000000000000 0.25000000000000 0.00000000000000 39.098 > 65 66 K 0.75000000000000 0.25000000000000 0.00000000000000 39.098 > 65 67 K 0.25000000000000 0.75000000000000 0.00000000000000 39.098 > 65 68 K 0.75000000000000 0.75000000000000 0.00000000000000 39.098 > 65 69 K 0.25000000000000 0.25000000000000 0.81570940810195 39.098 > 57 70 K 0.75000000000000 0.25000000000000 0.81570940810195 39.098 > 57 71 K 0.25000000000000 0.75000000000000 0.81570940810195 39.098 > 57 72 K 0.75000000000000 0.75000000000000 0.81570940810195 39.098 > 57 73 K 0.00000000000000 0.00000000000000 0.68429059189805 39.098 > 61 74 K 0.50000000000000 0.00000000000000 0.68429059189805 39.098 > 61 75 K 0.00000000000000 0.50000000000000 0.68429059189805 39.098 > 61 76 K 0.50000000000000 0.50000000000000 0.68429059189805 39.098 > 61 77 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 65 78 K 0.50000000000000 0.00000000000000 0.50000000000000 39.098 > 65 79 K 0.00000000000000 0.50000000000000 0.50000000000000 39.098 > 65 80 K 0.50000000000000 0.50000000000000 0.50000000000000 39.098 > 65 81 Zn 0.00000000000000 0.00000000000000 0.09639331677219 65.380 > 81 82 Zn 0.50000000000000 0.00000000000000 0.09639331677219 65.380 > 81 83 Zn 0.00000000000000 0.50000000000000 0.09639331677219 65.380 > 81 84 Zn 0.50000000000000 0.50000000000000 0.09639331677219 65.380 > 81 85 Zn 0.25000000000000 0.25000000000000 0.40360668322781 65.380 > 85 86 Zn 0.75000000000000 0.25000000000000 0.40360668322781 65.380 > 85 87 Zn 0.25000000000000 0.75000000000000 0.40360668322781 65.380 > 85 88 Zn 0.75000000000000 0.75000000000000 0.40360668322781 65.380 > 85 89 Zn 0.25000000000000 0.25000000000000 0.59639331677219 65.380 > 81 90 Zn 0.75000000000000 0.25000000000000 0.59639331677219 65.380 > 81 91 Zn 0.25000000000000 0.75000000000000 0.59639331677219 65.380 > 81 92 Zn 0.75000000000000 0.75000000000000 0.59639331677219 65.380 > 81 93 Zn 0.00000000000000 0.00000000000000 0.90360668322781 65.380 > 85 94 Zn 0.50000000000000 0.00000000000000 0.90360668322781 65.380 > 85 95 Zn 0.00000000000000 0.50000000000000 0.90360668322781 65.380 > 85 96 Zn 0.50000000000000 0.50000000000000 0.90360668322781 65.380 > 85 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.2822319 0.0000000 0.0000000 0.0000000 2.2822319 0.0000000 0.0000000 0.0000000 2.2525742 -------------------------- Born effective charges -------------------------- 1 F -0.8992639 0.0000000 0.0000000 0.0000000 -0.8992639 0.0000000 0.0000000 0.0000000 -1.5886639 2 F -1.6954154 0.0000000 0.0000000 0.0000000 -0.9176086 0.0000000 0.0000000 0.0000000 -0.8472159 3 F -0.9176086 0.0000000 0.0000000 0.0000000 -1.6954154 0.0000000 0.0000000 0.0000000 -0.8472159 4 F -1.6954154 0.0000000 0.0000000 0.0000000 -0.9176086 0.0000000 0.0000000 0.0000000 -0.8472159 5 F -0.9176086 0.0000000 0.0000000 0.0000000 -1.6954154 0.0000000 0.0000000 0.0000000 -0.8472159 6 F -0.9788479 0.0000000 0.0000000 0.0000000 -0.9788479 0.0000000 0.0000000 0.0000000 -1.4377921 7 F -0.9788479 0.0000000 0.0000000 0.0000000 -0.9788479 0.0000000 0.0000000 0.0000000 -1.4377921 8 K 1.1559780 0.0000000 0.0000000 0.0000000 1.1559780 0.0000000 0.0000000 0.0000000 1.2548941 9 K 1.1559780 0.0000000 0.0000000 0.0000000 1.1559780 0.0000000 0.0000000 0.0000000 1.2548941 10 K 1.2016083 0.0000000 0.0000000 0.0000000 1.2016083 0.0000000 0.0000000 0.0000000 1.1186369 11 Zn 2.2847217 0.0000000 0.0000000 0.0000000 2.2847217 0.0000000 0.0000000 0.0000000 2.1123433 12 Zn 2.2847217 0.0000000 0.0000000 0.0000000 2.2847217 0.0000000 0.0000000 0.0000000 2.1123433 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000013 (zzz) 0.00000013 (zzz) 0.00000013 (zzz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 2 12 24 ] Grid generation matrix: [ 0 12 12 ] [ 12 0 12 ] [ 2 2 0 ] 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: 0.74, Number of G-points: 275, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/77) ======================= 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 77 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 1.902 ( 0.000 0.000 0.000) 0.000 1.902 ( 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 3.614 ( 0.000 0.000 0.000) 0.000 3.614 ( 0.000 0.000 0.000) 0.000 3.649 ( 0.000 0.000 0.000) 0.000 3.649 ( 0.000 0.000 0.000) 0.000 4.187 ( 0.000 0.000 0.000) 0.000 4.294 ( 0.000 0.000 0.000) 0.000 4.294 ( 0.000 0.000 0.000) 0.000 4.406 ( 0.000 0.000 0.000) 0.000 4.453 ( 0.000 0.000 0.000) 0.000 4.453 ( 0.000 0.000 0.000) 0.000 4.774 ( 0.000 0.000 0.000) 0.000 4.910 ( 0.000 0.000 0.000) 0.000 4.910 ( 0.000 0.000 0.000) 0.000 4.946 ( 0.000 0.000 0.000) 0.000 5.092 ( 0.000 0.000 0.000) 0.000 5.241 ( 0.000 0.000 0.000) 0.000 5.449 ( 0.000 0.000 0.000) 0.000 5.449 ( 0.000 0.000 0.000) 0.000 5.569 ( 0.000 0.000 0.000) 0.000 5.569 ( 0.000 0.000 0.000) 0.000 6.742 ( 0.000 0.000 0.000) 0.000 8.409 ( 0.000 0.000 0.000) 0.000 11.018 ( 0.000 0.000 0.000) 0.000 11.923 ( 0.000 0.000 0.000) 0.000 12.368 ( 0.000 0.000 0.000) 0.000 12.368 ( 0.000 0.000 0.000) 0.000 12.423 ( 0.000 0.000 0.000) 0.000 12.423 ( 0.000 0.000 0.000) 0.000 12.819 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/77) ======================= q-point: ( 0.00 -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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.420 ( 0.000 0.000 -0.000) 0.000 2.656 ( 0.000 -0.000 0.000) 0.000 2.795 ( 0.000 0.000 -0.000) 0.000 2.881 ( -0.000 -0.000 0.000) 0.000 2.904 ( 0.000 0.000 -0.000) 0.000 3.096 ( 0.000 -0.000 0.000) 0.000 3.141 ( 0.000 -0.000 0.000) 0.000 3.214 ( 0.000 -0.000 0.000) 0.000 3.368 ( 0.000 -0.000 0.000) 0.000 3.784 ( -0.000 -0.000 0.000) 0.000 3.830 ( 0.000 -0.000 0.000) 0.000 3.883 ( 0.000 -0.000 0.000) 0.000 4.625 ( 0.000 -0.000 0.000) 0.000 4.654 ( -0.000 0.000 -0.000) 0.000 4.657 ( 0.000 -0.000 0.000) 0.000 4.739 ( 0.000 -0.000 0.000) 0.000 4.919 ( 0.000 -0.000 0.000) 0.000 4.939 ( 0.000 0.000 -0.000) 0.000 5.273 ( 0.000 -0.000 0.000) 0.000 5.366 ( 0.000 -0.000 0.000) 0.000 5.376 ( 0.000 0.000 0.000) 0.000 5.443 ( 0.000 0.000 0.000) 0.000 5.664 ( 0.000 -0.000 0.000) 0.000 5.966 ( 0.000 -0.000 0.000) 0.000 6.609 ( 0.000 0.000 -0.000) 0.000 6.905 ( -0.000 0.000 -0.000) 0.000 7.357 ( 0.000 -0.000 0.000) 0.000 8.156 ( 0.000 -0.000 0.000) 0.000 8.336 ( 0.000 0.000 -0.000) 0.000 8.840 ( 0.000 0.000 -0.000) 0.000 10.085 ( 0.000 -0.000 0.000) 0.000 11.365 ( 0.000 -0.000 0.000) 0.000 12.258 ( 0.000 0.000 -0.000) 0.000 12.318 ( 0.000 -0.000 0.000) 0.000 13.519 ( 0.000 -0.000 0.000) 0.000 14.157 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 3 (3/77) ======================= q-point: ( 0.00 0.00 0.08) 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.752 ( 18.186 18.186 0.000) 25.719 0.891 ( 21.106 21.106 0.000) 29.849 1.480 ( 34.608 34.608 0.000) 48.943 2.118 ( 9.653 9.653 0.000) 13.651 2.180 ( 12.019 12.019 0.000) 16.998 2.948 ( -2.926 -2.926 0.000) 4.138 3.072 ( 2.869 2.869 0.000) 4.058 3.577 ( -1.772 -1.772 0.000) 2.505 3.652 ( 0.954 0.954 0.000) 1.349 3.688 ( 0.934 0.934 0.000) 1.321 4.057 ( -2.533 -2.533 0.000) 3.582 4.217 ( 0.013 0.013 0.000) 0.018 4.238 ( -3.761 -3.761 0.000) 5.319 4.296 ( -3.556 -3.556 0.000) 5.029 4.397 ( -1.001 -1.001 0.000) 1.415 4.568 ( 9.596 9.596 0.000) 13.571 4.581 ( 4.593 4.593 0.000) 6.495 4.615 ( -5.457 -5.457 0.000) 7.717 4.783 ( 2.105 2.105 0.000) 2.976 4.909 ( 0.158 0.158 0.000) 0.223 5.096 ( 5.136 5.136 0.000) 7.263 5.251 ( 0.397 0.397 0.000) 0.562 5.396 ( 5.952 5.952 0.000) 8.417 5.468 ( 1.911 1.911 0.000) 2.703 5.696 ( 7.744 7.744 0.000) 10.952 5.754 ( 11.700 11.700 0.000) 16.546 6.785 ( 2.356 2.356 0.000) 3.333 8.223 ( -4.194 -4.194 0.000) 5.931 8.445 ( 0.469 0.469 0.000) 0.664 10.737 ( -14.848 -14.848 0.000) 20.998 11.666 ( -11.045 -11.045 0.000) 15.620 11.726 ( -12.444 -12.444 0.000) 17.598 12.183 ( -8.980 -8.980 0.000) 12.700 12.242 ( -8.825 -8.825 0.000) 12.480 13.630 ( 21.951 21.951 0.000) 31.043 14.239 ( 4.686 4.686 0.000) 6.626 ======================= Grid point 4 (4/77) ======================= q-point: ( 0.00 -0.50 0.08) 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.452 ( 2.546 -0.600 -1.425) 2.978 2.551 ( -15.087 5.072 -1.996) 16.041 2.619 ( -11.429 3.896 -3.777) 12.652 2.859 ( -6.844 6.618 3.934) 10.301 3.070 ( 5.520 6.422 1.453) 8.592 3.140 ( 1.329 1.484 2.590) 3.268 3.276 ( 4.095 3.185 1.296) 5.348 3.310 ( 3.565 6.271 -0.982) 7.280 3.466 ( 3.273 2.429 -4.433) 6.022 3.635 ( -6.333 1.820 -0.014) 6.590 3.890 ( 0.604 0.204 1.261) 1.413 3.978 ( 4.091 -1.716 0.175) 4.440 4.247 ( -1.490 -14.763 -0.445) 14.844 4.493 ( -11.087 -2.508 -3.873) 12.009 4.631 ( -2.032 -14.934 1.144) 15.115 4.751 ( -3.545 -2.284 0.657) 4.268 4.831 ( -1.228 -7.366 -0.469) 7.483 4.953 ( 1.432 -7.548 -0.052) 7.683 5.094 ( -1.008 15.611 0.648) 15.657 5.279 ( -2.713 -4.681 5.610) 7.794 5.416 ( -3.889 12.048 -3.996) 13.276 5.742 ( -7.515 13.749 3.385) 16.030 5.854 ( -0.063 13.767 2.016) 13.914 5.960 ( -6.451 10.223 5.354) 13.221 6.632 ( 2.236 -1.503 -11.205) 11.525 6.754 ( -12.492 0.974 -1.953) 12.681 7.451 ( 8.334 -2.332 4.463) 9.737 7.980 ( -11.131 -2.402 3.432) 11.893 8.430 ( 4.828 -1.973 -3.957) 6.546 8.798 ( 3.961 -2.802 -5.500) 7.334 10.136 ( 7.366 -2.686 10.962) 13.477 11.357 ( 2.616 -4.197 -3.046) 5.808 11.911 ( 2.115 -33.433 -0.330) 33.502 11.943 ( 1.238 -27.231 -0.238) 27.260 13.880 ( 5.781 20.736 -1.461) 21.576 14.370 ( 1.168 15.767 0.089) 15.811 ======================= Grid point 5 (5/77) ======================= q-point: ( 0.00 0.00 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.473 ( 16.860 16.860 0.000) 23.844 1.703 ( 18.339 18.339 0.000) 25.935 2.595 ( 12.520 12.520 0.000) 17.706 2.720 ( 18.958 18.958 0.000) 26.811 2.735 ( 13.631 13.631 0.000) 19.278 2.891 ( 6.228 6.228 0.000) 8.807 3.226 ( 4.387 4.387 0.000) 6.204 3.489 ( -2.100 -2.100 0.000) 2.970 3.565 ( -8.088 -8.088 0.000) 11.438 3.623 ( -2.347 -2.347 0.000) 3.319 3.930 ( -3.746 -3.746 0.000) 5.297 4.114 ( 0.020 0.020 0.000) 0.028 4.137 ( -3.122 -3.122 0.000) 4.416 4.143 ( -3.858 -3.858 0.000) 5.456 4.400 ( -0.606 -0.606 0.000) 0.858 4.457 ( -4.798 -4.798 0.000) 6.785 4.740 ( 2.518 2.518 0.000) 3.562 4.986 ( 4.838 4.838 0.000) 6.843 5.050 ( 11.024 11.024 0.000) 15.590 5.051 ( 11.516 11.516 0.000) 16.286 5.258 ( 4.163 4.163 0.000) 5.887 5.288 ( 2.089 2.089 0.000) 2.954 5.647 ( 8.441 8.441 0.000) 11.937 5.703 ( 9.191 9.191 0.000) 12.998 6.119 ( 11.348 11.348 0.000) 16.048 6.174 ( 6.957 6.957 0.000) 9.839 6.972 ( 7.121 7.121 0.000) 10.071 8.011 ( -6.203 -6.203 0.000) 8.772 8.427 ( -1.279 -1.279 0.000) 1.809 9.954 ( -20.368 -20.368 0.000) 28.805 11.154 ( -12.836 -12.836 0.000) 18.152 11.452 ( -3.348 -3.348 0.000) 4.735 11.643 ( -17.196 -17.196 0.000) 24.319 11.709 ( -17.103 -17.103 0.000) 24.187 14.383 ( 14.548 14.548 0.000) 20.574 14.431 ( 4.179 4.179 0.000) 5.910 ======================= Grid point 6 (6/77) ======================= q-point: ( 0.00 -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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.297 ( -16.271 6.490 -4.299) 18.037 2.454 ( -11.146 9.606 -3.445) 15.112 2.641 ( 2.734 2.444 -1.720) 4.051 2.877 ( -9.175 9.976 6.641) 15.093 3.173 ( 4.191 -2.769 3.120) 5.913 3.240 ( -4.190 5.258 1.164) 6.823 3.376 ( 3.227 -0.239 3.620) 4.855 3.493 ( -4.014 5.321 -3.594) 7.572 3.534 ( 1.856 3.888 -6.504) 7.801 3.690 ( 1.657 0.587 -2.940) 3.426 3.806 ( -3.339 2.584 -2.417) 4.865 3.922 ( 0.307 1.249 0.630) 1.432 4.045 ( -2.137 -8.634 0.066) 8.895 4.273 ( 1.417 -14.910 2.031) 15.114 4.311 ( -0.859 -6.334 -2.789) 6.974 4.427 ( -0.355 -9.427 -4.035) 10.260 4.677 ( -2.896 -4.835 9.640) 11.166 5.041 ( -7.842 -5.426 11.195) 14.705 5.194 ( -1.178 19.338 -0.282) 19.376 5.394 ( -3.309 16.139 1.409) 16.535 5.561 ( -8.320 13.505 -4.093) 16.382 5.738 ( -11.225 9.182 2.226) 14.672 6.032 ( -8.445 12.804 2.208) 15.496 6.148 ( -7.717 14.481 -0.431) 16.414 6.531 ( -7.437 0.112 -7.960) 10.894 6.601 ( -8.221 4.244 -4.231) 10.173 7.464 ( -4.489 -3.288 4.844) 7.378 7.752 ( -0.163 -3.828 -3.597) 5.255 8.343 ( -2.900 -3.965 3.806) 6.214 9.045 ( 22.930 -4.129 -8.886) 24.936 10.269 ( 12.209 -3.907 15.265) 19.933 11.144 ( 7.029 -30.253 -0.815) 31.069 11.254 ( 6.721 -36.472 -0.259) 37.087 11.524 ( 3.119 -10.149 -4.807) 11.655 14.379 ( 5.132 14.183 -1.534) 15.160 14.700 ( -1.210 14.108 -0.240) 14.162 ======================= Grid point 7 (7/77) ======================= q-point: ( 0.00 0.00 0.25) 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.112 ( 14.105 14.105 0.000) 19.947 2.369 ( 13.842 13.842 0.000) 19.575 2.765 ( -2.445 -2.445 0.000) 3.457 3.036 ( 7.034 7.034 0.000) 9.947 3.131 ( -11.254 -11.254 0.000) 15.916 3.199 ( 7.767 7.767 0.000) 10.985 3.421 ( 4.589 4.589 0.000) 6.490 3.449 ( 0.939 0.939 0.000) 1.328 3.532 ( -0.546 -0.546 0.000) 0.772 3.535 ( 7.786 7.786 0.000) 11.011 3.808 ( -1.117 -1.117 0.000) 1.579 3.994 ( -3.114 -3.114 0.000) 4.404 4.066 ( -8.333 -8.333 0.000) 11.784 4.107 ( 3.858 3.858 0.000) 5.456 4.223 ( -7.641 -7.641 0.000) 10.806 4.262 ( 0.581 0.581 0.000) 0.821 4.799 ( 0.446 0.446 0.000) 0.631 5.041 ( -0.860 -0.860 0.000) 1.216 5.446 ( 5.116 5.116 0.000) 7.236 5.536 ( 8.722 8.722 0.000) 12.335 5.606 ( 15.306 15.306 0.000) 21.645 5.667 ( 16.975 16.975 0.000) 24.007 6.083 ( 11.635 11.635 0.000) 16.454 6.150 ( 12.253 12.253 0.000) 17.329 6.305 ( 0.383 0.383 0.000) 0.541 6.588 ( 11.707 11.707 0.000) 16.556 7.307 ( 7.815 7.815 0.000) 11.051 7.717 ( -8.025 -8.025 0.000) 11.349 8.349 ( -2.435 -2.435 0.000) 3.444 9.195 ( -16.221 -16.221 0.000) 22.940 10.668 ( -10.677 -10.677 0.000) 15.099 10.806 ( -23.226 -23.226 0.000) 32.847 10.868 ( -23.518 -23.518 0.000) 33.260 11.355 ( -1.741 -1.741 0.000) 2.462 14.568 ( 2.561 2.561 0.000) 3.622 14.831 ( 7.718 7.718 0.000) 10.915 ======================= Grid point 8 (8/77) ======================= q-point: ( 0.00 -0.50 0.25) 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.194 ( -12.793 12.793 -5.578) 18.933 2.439 ( -13.008 13.008 -5.769) 19.280 2.714 ( -0.558 0.558 3.228) 3.323 2.872 ( -7.882 7.882 10.291) 15.171 3.187 ( 9.113 -9.113 -3.594) 13.379 3.202 ( -7.304 7.304 -0.199) 10.332 3.423 ( 2.191 -2.191 3.358) 4.569 3.507 ( -1.370 1.370 -4.366) 4.777 3.571 ( -2.752 2.752 -4.589) 6.017 3.668 ( -3.492 3.492 -9.250) 10.486 3.780 ( 2.294 -2.294 0.946) 3.379 3.959 ( 1.420 -1.420 2.955) 3.573 4.077 ( 8.427 -8.427 -0.551) 11.930 4.168 ( -6.835 6.835 -4.947) 10.859 4.204 ( 5.045 -5.045 1.039) 7.210 4.277 ( 0.533 -0.533 -0.785) 1.088 4.572 ( 1.440 -1.440 14.413) 14.557 4.874 ( -2.592 2.592 13.450) 13.941 5.457 ( -8.480 8.480 -2.622) 12.276 5.530 ( -8.587 8.587 0.403) 12.150 5.634 ( -15.742 15.742 1.588) 22.319 5.713 ( -11.372 11.372 -4.595) 16.726 6.050 ( -11.606 11.606 1.712) 16.502 6.181 ( -12.310 12.310 -1.515) 17.475 6.428 ( -1.123 1.123 -7.908) 8.065 6.590 ( -11.680 11.680 -0.100) 16.518 7.323 ( -3.787 3.787 -0.497) 5.378 7.744 ( 6.137 -6.137 -2.165) 8.945 8.266 ( 1.998 -1.998 5.089) 5.821 9.309 ( 15.826 -15.826 -7.824) 23.710 10.414 ( 7.530 -7.530 15.680) 18.954 10.803 ( 23.246 -23.246 0.166) 32.875 10.871 ( 23.496 -23.496 -0.182) 33.229 11.484 ( 4.189 -4.189 -6.631) 8.892 14.588 ( -2.676 2.676 -1.287) 3.997 14.839 ( -7.133 7.133 -0.510) 10.100 ======================= Grid point 9 (9/77) ======================= q-point: ( 0.00 0.00 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 128 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.601 ( -5.160 -5.160 0.000) 7.297 2.604 ( -8.259 -8.259 0.000) 11.680 2.605 ( 9.786 9.786 0.000) 13.839 2.877 ( 4.246 4.246 0.000) 6.005 3.049 ( -4.847 -4.847 0.000) 6.854 3.356 ( 2.104 2.104 0.000) 2.975 3.545 ( -4.280 -4.280 0.000) 6.052 3.547 ( 1.606 1.606 0.000) 2.271 3.587 ( -9.886 -9.886 0.000) 13.981 3.604 ( 1.869 1.869 0.000) 2.642 3.615 ( -0.225 -0.225 0.000) 0.317 3.832 ( 2.301 2.301 0.000) 3.253 3.924 ( -0.144 -0.144 0.000) 0.203 3.987 ( 0.906 0.906 0.000) 1.282 4.310 ( 2.389 2.389 0.000) 3.378 4.396 ( 4.653 4.653 0.000) 6.581 4.785 ( -0.898 -0.898 0.000) 1.270 4.995 ( -0.473 -0.473 0.000) 0.669 5.623 ( 3.157 3.157 0.000) 4.464 5.887 ( 7.884 7.884 0.000) 11.149 6.202 ( 6.646 6.646 0.000) 9.399 6.318 ( 7.409 7.409 0.000) 10.478 6.400 ( 17.932 17.932 0.000) 25.360 6.501 ( 8.189 8.189 0.000) 11.581 6.673 ( 12.801 12.801 0.000) 18.103 7.084 ( 12.156 12.156 0.000) 17.192 7.382 ( -7.830 -7.830 0.000) 11.073 7.534 ( 2.897 2.897 0.000) 4.097 8.227 ( -3.659 -3.659 0.000) 5.174 8.639 ( -11.030 -11.030 0.000) 15.599 9.803 ( -24.849 -24.849 0.000) 35.142 9.843 ( -25.598 -25.598 0.000) 36.201 10.287 ( -7.927 -7.927 0.000) 11.211 11.297 ( -1.152 -1.152 0.000) 1.629 14.647 ( 1.366 1.366 0.000) 1.932 15.050 ( 3.394 3.394 0.000) 4.799 ======================= Grid point 11 (10/77) ======================= q-point: ( 0.00 0.00 0.42) 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.253 ( -6.798 -6.798 0.000) 9.614 2.400 ( -3.994 -3.994 0.000) 5.648 2.753 ( -8.336 -8.336 0.000) 11.788 2.806 ( -8.011 -8.011 0.000) 11.329 2.898 ( 4.518 4.518 0.000) 6.389 3.277 ( -5.220 -5.220 0.000) 7.382 3.336 ( 0.007 0.007 0.000) 0.009 3.453 ( 2.542 2.542 0.000) 3.595 3.560 ( -0.203 -0.203 0.000) 0.287 3.621 ( 0.790 0.790 0.000) 1.117 3.735 ( 2.312 2.312 0.000) 3.269 3.923 ( -0.584 -0.584 0.000) 0.826 3.960 ( 3.192 3.192 0.000) 4.515 4.180 ( 5.015 5.015 0.000) 7.092 4.259 ( -3.549 -3.549 0.000) 5.019 4.615 ( 5.397 5.397 0.000) 7.633 4.750 ( -0.612 -0.612 0.000) 0.865 5.021 ( 1.229 1.229 0.000) 1.738 5.698 ( 0.665 0.665 0.000) 0.941 6.158 ( 5.114 5.114 0.000) 7.233 6.177 ( -1.447 -1.447 0.000) 2.047 6.754 ( 4.339 4.339 0.000) 6.136 6.878 ( 13.406 13.406 0.000) 18.960 6.971 ( 3.400 3.400 0.000) 4.808 7.155 ( 10.246 10.246 0.000) 14.490 7.222 ( 6.573 6.573 0.000) 9.295 7.527 ( 8.872 8.872 0.000) 12.547 7.542 ( -2.358 -2.358 0.000) 3.334 8.033 ( -6.048 -6.048 0.000) 8.553 8.281 ( -6.532 -6.532 0.000) 9.238 8.868 ( -19.449 -19.449 0.000) 27.504 8.881 ( -19.823 -19.823 0.000) 28.034 10.027 ( -4.597 -4.597 0.000) 6.501 11.261 ( -0.617 -0.617 0.000) 0.873 14.686 ( 0.595 0.595 0.000) 0.842 15.137 ( 1.161 1.161 0.000) 1.642 ======================= Grid point 13 (11/77) ======================= q-point: ( 0.00 0.00 -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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 71 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.108 ( 0.000 0.000 0.000) 0.000 2.313 ( 0.000 0.000 0.000) 0.000 2.545 ( 0.000 0.000 0.000) 0.000 2.591 ( 0.000 0.000 0.000) 0.000 2.987 ( 0.000 0.000 0.000) 0.000 3.174 ( 0.000 0.000 0.000) 0.000 3.356 ( 0.000 0.000 0.000) 0.000 3.533 ( 0.000 0.000 0.000) 0.000 3.542 ( 0.000 0.000 0.000) 0.000 3.651 ( 0.000 0.000 0.000) 0.000 3.783 ( 0.000 0.000 0.000) 0.000 3.897 ( 0.000 0.000 0.000) 0.000 4.042 ( 0.000 0.000 0.000) 0.000 4.150 ( 0.000 0.000 0.000) 0.000 4.291 ( 0.000 0.000 0.000) 0.000 4.739 ( 0.000 0.000 0.000) 0.000 4.746 ( 0.000 0.000 0.000) 0.000 5.053 ( 0.000 0.000 0.000) 0.000 5.704 ( 0.000 0.000 0.000) 0.000 6.144 ( 0.000 0.000 0.000) 0.000 6.272 ( 0.000 0.000 0.000) 0.000 6.848 ( 0.000 0.000 0.000) 0.000 6.938 ( 0.000 0.000 0.000) 0.000 7.319 ( -0.000 -0.000 0.000) 0.000 7.342 ( 0.000 0.000 0.000) 0.000 7.415 ( -0.000 -0.000 0.000) 0.000 7.596 ( 0.000 0.000 0.000) 0.000 7.744 ( 0.000 0.000 0.000) 0.000 7.777 ( 0.000 0.000 0.000) 0.000 8.134 ( 0.000 0.000 0.000) 0.000 8.400 ( 0.000 0.000 0.000) 0.000 8.410 ( 0.000 0.000 0.000) 0.000 9.929 ( 0.000 0.000 0.000) 0.000 11.248 ( 0.000 0.000 0.000) 0.000 14.698 ( 0.000 0.000 0.000) 0.000 15.159 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 27 (12/77) ======================= q-point: ( 0.04 -0.04 -0.04) 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( -26.467 -0.000 0.000) 26.467 0.563 ( -27.140 -0.000 0.000) 27.140 1.095 ( -52.219 -0.000 0.000) 52.219 1.975 ( -6.843 -0.000 0.000) 6.843 2.085 ( -16.372 -0.000 0.000) 16.372 3.006 ( 1.873 0.000 -0.000) 1.873 3.012 ( -0.167 -0.000 0.000) 0.167 3.598 ( 1.615 0.000 -0.000) 1.615 3.633 ( 1.585 0.000 -0.000) 1.585 3.634 ( -1.300 -0.000 0.000) 1.300 4.104 ( 6.533 0.000 -0.000) 6.533 4.226 ( -3.343 -0.000 0.000) 3.343 4.316 ( -2.094 -0.000 0.000) 2.094 4.321 ( 6.027 0.000 -0.000) 6.027 4.431 ( -11.230 -0.000 0.000) 11.230 4.471 ( -1.732 -0.000 0.000) 1.732 4.489 ( -2.681 -0.000 0.000) 2.681 4.700 ( 9.640 0.000 -0.000) 9.640 4.761 ( 0.500 0.000 -0.000) 0.500 4.921 ( -1.099 -0.000 0.000) 1.099 5.043 ( -8.640 -0.000 0.000) 8.640 5.205 ( 1.549 0.000 -0.000) 1.549 5.399 ( -16.877 -0.000 0.000) 16.877 5.446 ( 0.340 0.000 -0.000) 0.340 5.564 ( 0.507 0.000 -0.000) 0.507 5.628 ( -15.655 -0.000 0.000) 15.655 6.763 ( -2.346 -0.000 0.000) 2.346 8.265 ( 5.396 0.000 -0.000) 5.396 8.435 ( -1.294 -0.000 0.000) 1.294 10.879 ( 15.416 0.000 -0.000) 15.416 11.785 ( 12.708 0.000 -0.000) 12.708 11.860 ( 26.954 0.000 -0.000) 26.954 12.361 ( 0.683 0.000 -0.000) 0.683 12.416 ( 0.656 0.000 -0.000) 0.656 13.326 ( -28.856 -0.000 0.000) 28.856 14.119 ( 0.836 0.000 -0.000) 0.836 ======================= Grid point 28 (13/77) ======================= q-point: ( 0.04 0.46 -0.04) 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.451 ( 15.108 -0.000 3.323) 15.469 2.457 ( 0.682 -0.000 1.427) 1.582 2.626 ( 9.316 -0.000 1.938) 9.515 2.777 ( 9.663 0.000 -4.781) 10.781 2.993 ( -5.452 -0.000 0.146) 5.454 3.124 ( -1.482 0.000 -3.066) 3.405 3.224 ( -5.803 -0.000 1.271) 5.941 3.260 ( -4.620 -0.000 0.094) 4.621 3.446 ( -4.353 -0.000 4.081) 5.967 3.615 ( 7.055 0.000 0.080) 7.056 3.884 ( -0.367 0.000 -2.139) 2.170 3.995 ( -6.539 0.000 -1.797) 6.781 4.436 ( 14.744 -0.000 7.031) 16.334 4.607 ( 1.852 -0.000 1.539) 2.408 4.664 ( 3.585 0.000 -7.379) 8.204 4.714 ( 2.231 0.000 -1.578) 2.732 4.851 ( 3.978 0.000 -0.291) 3.989 4.995 ( -2.588 -0.000 6.071) 6.599 5.207 ( 4.738 0.000 0.114) 4.740 5.348 ( 8.486 -0.000 0.335) 8.492 5.383 ( -0.721 -0.000 0.158) 0.738 5.416 ( -3.186 0.000 -0.149) 3.190 5.655 ( 1.824 0.000 -7.764) 7.976 5.868 ( 8.542 0.000 -6.993) 11.040 6.647 ( -1.915 -0.000 10.878) 11.045 6.746 ( 12.691 -0.000 2.609) 12.956 7.475 ( -8.360 0.000 -4.505) 9.496 8.005 ( 11.375 0.000 -3.555) 11.918 8.450 ( -5.205 -0.000 4.297) 6.749 8.827 ( -3.223 -0.000 5.554) 6.422 10.164 ( -7.192 0.000 -11.624) 13.669 11.392 ( -2.612 -0.000 3.447) 4.325 12.265 ( -0.723 -0.000 -0.002) 0.723 12.325 ( -0.691 -0.000 0.000) 0.691 13.598 ( -7.242 -0.000 1.964) 7.504 14.175 ( -1.515 0.000 -0.077) 1.517 ======================= Grid point 30 (14/77) ======================= q-point: ( 0.04 -0.54 0.04) 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.397 ( 0.000 -2.104 -0.000) 2.104 2.769 ( 0.000 -0.665 0.000) 0.665 2.808 ( 0.000 12.936 0.000) 12.936 2.906 ( 0.000 0.720 0.000) 0.720 2.944 ( -0.000 4.418 -0.000) 4.418 3.121 ( 0.000 2.246 0.000) 2.246 3.235 ( 0.000 4.563 0.000) 4.563 3.284 ( 0.000 9.851 0.000) 9.851 3.399 ( 0.000 3.022 0.000) 3.022 3.788 ( 0.000 0.317 0.000) 0.317 3.837 ( 0.000 0.299 0.000) 0.299 3.887 ( 0.000 0.647 0.000) 0.647 4.270 ( 0.000 -18.085 0.000) 18.085 4.621 ( 0.000 -9.345 -0.000) 9.345 4.700 ( 0.000 -10.107 0.000) 10.107 4.732 ( 0.000 -4.689 0.000) 4.689 4.878 ( 0.000 8.116 0.000) 8.116 4.909 ( 0.000 -24.641 0.000) 24.641 5.105 ( 0.000 17.398 0.000) 17.398 5.305 ( 0.000 -3.352 0.000) 3.352 5.467 ( 0.000 14.930 -0.000) 14.930 5.825 ( 0.000 10.286 0.000) 10.286 5.846 ( 0.000 19.512 -0.000) 19.512 6.038 ( 0.000 7.928 0.000) 7.928 6.591 ( 0.000 -1.667 -0.000) 1.667 6.910 ( -0.000 0.572 -0.000) 0.572 7.333 ( 0.000 -2.360 0.000) 2.360 8.130 ( 0.000 -2.582 0.000) 2.582 8.317 ( 0.000 -1.755 -0.000) 1.755 8.804 ( 0.000 -3.469 -0.000) 3.469 10.056 ( 0.000 -2.936 0.000) 2.936 11.330 ( 0.000 -4.267 0.000) 4.267 11.888 ( 0.000 -34.325 0.000) 34.325 11.930 ( 0.000 -27.614 0.000) 27.614 13.817 ( 0.000 21.681 0.000) 21.681 14.355 ( 0.000 16.067 0.000) 16.067 ======================= Grid point 32 (15/77) ======================= q-point: ( 0.04 -0.04 0.12) 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( 10.241 23.193 0.000) 25.354 1.323 ( 17.721 21.358 0.000) 27.752 2.287 ( 16.803 40.433 0.000) 43.785 2.310 ( 12.858 10.432 -0.000) 16.557 2.548 ( 5.465 20.591 0.000) 21.304 2.896 ( -2.661 -2.272 0.000) 3.499 3.115 ( 6.077 1.320 -0.000) 6.219 3.528 ( -1.618 -3.018 -0.000) 3.424 3.621 ( 1.604 -6.617 -0.000) 6.808 3.643 ( 0.246 -2.289 -0.000) 2.302 3.913 ( 7.200 -15.196 -0.000) 16.815 4.096 ( -10.913 3.081 0.000) 11.339 4.193 ( -0.899 -5.449 -0.000) 5.523 4.417 ( -11.458 7.528 0.000) 13.710 4.440 ( -3.747 4.201 0.000) 5.629 4.551 ( -2.849 -0.291 0.000) 2.864 4.671 ( 4.482 4.167 -0.000) 6.119 4.782 ( 9.130 10.818 0.000) 14.156 4.847 ( 6.982 4.118 -0.000) 8.105 4.960 ( 0.919 5.327 0.000) 5.405 5.235 ( 3.448 -0.479 -0.000) 3.482 5.236 ( -0.972 7.968 0.000) 8.028 5.529 ( 7.454 4.465 -0.000) 8.689 5.539 ( 1.861 6.440 0.000) 6.704 5.892 ( 10.575 11.836 0.000) 15.872 6.048 ( 4.608 15.105 0.000) 15.793 6.882 ( 2.324 8.032 0.000) 8.362 8.106 ( -2.953 -7.011 -0.000) 7.607 8.446 ( -0.488 -0.280 0.000) 0.562 10.257 ( -9.372 -30.504 -0.000) 31.911 11.367 ( -7.724 -17.270 -0.000) 18.918 11.488 ( -0.965 -8.635 -0.000) 8.688 12.071 ( -21.469 -3.350 0.000) 21.729 12.114 ( -21.131 -4.611 0.000) 21.628 14.041 ( 17.175 16.637 -0.000) 23.912 14.256 ( 12.347 -2.532 -0.000) 12.604 ======================= Grid point 33 (16/77) ======================= q-point: ( 0.04 -0.54 0.12) 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.420 ( 6.773 -2.214 -1.593) 7.301 2.605 ( -13.334 3.439 -1.835) 13.892 2.794 ( -11.429 8.407 -3.007) 14.503 2.993 ( -1.500 5.114 0.215) 5.334 3.151 ( -0.470 -0.562 3.516) 3.591 3.236 ( 3.949 7.500 0.464) 8.489 3.329 ( 0.723 2.446 4.772) 5.411 3.496 ( 0.651 10.694 -0.948) 10.756 3.562 ( 1.181 6.514 -3.775) 7.621 3.674 ( -4.602 0.806 0.118) 4.673 3.829 ( 0.461 -7.095 0.467) 7.125 3.955 ( -1.962 0.226 -1.922) 2.756 4.004 ( 5.501 -5.300 0.430) 7.651 4.249 ( 0.844 -20.632 0.097) 20.650 4.331 ( -0.565 -19.835 0.361) 19.846 4.486 ( -4.573 -6.280 -7.062) 10.499 4.717 ( -0.899 -2.063 5.888) 6.304 5.132 ( -1.742 3.330 4.095) 5.558 5.250 ( -3.384 12.937 1.997) 13.521 5.426 ( -0.555 13.195 -0.247) 13.209 5.741 ( -8.383 19.077 -1.866) 20.921 5.942 ( -7.372 9.622 4.085) 12.791 6.165 ( -4.257 14.595 1.045) 15.239 6.244 ( -2.974 15.485 1.470) 15.836 6.591 ( 1.345 -2.076 -10.504) 10.792 6.797 ( -10.191 3.623 -1.192) 10.881 7.382 ( 8.136 -4.341 4.282) 10.168 7.909 ( -10.378 -4.535 3.031) 11.724 8.371 ( 3.486 -3.744 -2.917) 5.889 8.717 ( 6.291 -4.938 -5.399) 9.650 10.053 ( 8.331 -5.632 8.983) 13.484 11.038 ( 3.462 -32.855 -0.456) 33.040 11.149 ( 3.503 -38.567 -0.106) 38.726 11.475 ( 1.627 -10.283 -2.402) 10.685 14.278 ( 4.079 16.631 -1.021) 17.154 14.701 ( 0.566 14.946 0.123) 14.958 ======================= Grid point 34 (17/77) ======================= q-point: ( 0.04 -0.04 0.21) 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.847 ( 11.227 19.100 0.000) 22.156 2.068 ( 15.477 17.441 0.000) 23.318 2.780 ( -0.408 -4.333 -0.000) 4.352 2.814 ( 13.574 9.609 -0.000) 16.631 3.057 ( 5.827 15.894 0.000) 16.928 3.285 ( 6.863 3.434 -0.000) 7.675 3.312 ( 11.529 19.772 0.000) 22.887 3.353 ( -5.564 -8.061 -0.000) 9.795 3.444 ( -0.247 -2.176 -0.000) 2.190 3.555 ( -1.022 -3.877 -0.000) 4.009 3.884 ( 10.167 -8.885 -0.000) 13.502 3.932 ( -7.968 1.783 0.000) 8.165 4.054 ( -2.511 -4.480 -0.000) 5.136 4.256 ( -9.366 1.041 0.000) 9.424 4.392 ( -8.530 -0.514 0.000) 8.546 4.394 ( -10.284 -1.251 0.000) 10.360 4.783 ( 1.248 1.706 0.000) 2.114 5.084 ( -2.776 5.312 0.000) 5.993 5.186 ( 17.381 2.765 -0.000) 17.599 5.296 ( 17.592 11.455 -0.000) 20.992 5.334 ( 6.317 2.447 -0.000) 6.775 5.467 ( 4.352 14.639 0.000) 15.272 5.876 ( 8.999 13.540 0.000) 16.258 5.895 ( 12.274 9.306 -0.000) 15.403 6.298 ( 0.319 4.498 0.000) 4.509 6.352 ( 10.946 11.293 0.000) 15.727 7.196 ( 3.435 14.834 0.000) 15.227 7.859 ( -5.638 -8.525 -0.000) 10.220 8.404 ( -2.586 -0.487 0.000) 2.632 9.454 ( -9.200 -27.180 -0.000) 28.695 10.851 ( -8.165 -16.310 -0.000) 18.239 11.285 ( -13.406 -10.182 0.000) 16.835 11.427 ( -29.593 -10.733 0.000) 31.479 11.472 ( -18.480 -2.475 0.000) 18.645 14.441 ( 10.316 -2.549 -0.000) 10.627 14.608 ( 13.979 7.365 -0.000) 15.801 ======================= Grid point 35 (18/77) ======================= q-point: ( 0.04 -0.54 0.21) 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.459 ( -12.491 8.983 -3.756) 15.837 2.577 ( 6.635 3.071 -1.266) 7.420 2.735 ( -8.753 5.057 -3.636) 10.743 2.974 ( -2.346 -5.690 3.605) 7.133 3.071 ( 1.524 -2.533 -0.310) 2.973 3.325 ( -3.470 3.006 -0.461) 4.614 3.384 ( 0.278 1.804 7.476) 7.696 3.546 ( -3.160 0.729 -1.977) 3.798 3.612 ( -1.528 2.948 -4.134) 5.302 3.694 ( 0.639 0.985 -5.887) 6.003 3.776 ( -0.413 -3.809 1.887) 4.271 3.897 ( 6.405 -10.978 0.388) 12.716 3.945 ( 1.707 -5.135 -0.319) 5.421 4.073 ( 5.949 -9.719 0.587) 11.411 4.181 ( 1.152 13.664 -2.282) 13.901 4.399 ( -3.096 0.773 -6.150) 6.929 4.597 ( -4.850 -3.130 13.036) 14.257 4.956 ( -5.232 -2.989 9.847) 11.545 5.560 ( -3.241 10.047 -3.003) 10.976 5.650 ( -3.181 13.467 -0.555) 13.848 5.900 ( -10.929 17.050 2.580) 20.415 6.005 ( -14.688 18.266 -1.142) 23.467 6.280 ( -8.783 11.303 1.836) 14.432 6.416 ( -10.086 11.646 -1.841) 15.516 6.476 ( -4.116 -3.177 -9.578) 10.898 6.804 ( -8.584 13.534 0.267) 16.029 7.380 ( 0.505 -4.778 5.735) 7.482 7.669 ( -1.210 -4.035 -3.943) 5.770 8.251 ( -0.875 -4.827 3.155) 5.833 8.937 ( 19.293 -6.672 -7.755) 21.837 10.176 ( 15.659 -5.769 10.107) 19.510 10.431 ( 13.322 -35.057 0.134) 37.503 10.535 ( 8.910 -32.245 1.722) 33.497 11.411 ( 2.896 -3.644 -4.542) 6.504 14.589 ( 1.874 6.490 -1.242) 6.868 14.931 ( -2.274 8.338 0.054) 8.642 ======================= Grid point 36 (19/77) ======================= q-point: ( 0.04 -0.04 0.29) 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.403 ( 9.511 13.873 0.000) 16.820 2.558 ( 3.283 -5.821 -0.000) 6.683 2.688 ( 5.699 6.412 0.000) 8.579 3.004 ( -14.946 -1.007 0.000) 14.980 3.096 ( 1.497 -0.636 -0.000) 1.626 3.320 ( 1.093 2.819 0.000) 3.024 3.485 ( 7.286 1.988 -0.000) 7.552 3.501 ( 2.844 4.124 0.000) 5.010 3.564 ( 2.310 4.266 0.000) 4.851 3.620 ( -0.485 1.048 0.000) 1.155 3.818 ( -2.609 -0.319 0.000) 2.629 3.890 ( -14.530 -6.179 0.000) 15.790 3.940 ( -1.313 -1.728 -0.000) 2.170 4.081 ( -10.567 -6.367 0.000) 12.337 4.137 ( 12.528 0.857 -0.000) 12.557 4.326 ( 1.045 1.659 0.000) 1.961 4.804 ( -0.698 -0.023 0.000) 0.698 5.065 ( -5.410 3.101 0.000) 6.235 5.532 ( 5.738 3.237 -0.000) 6.588 5.631 ( 18.063 3.196 -0.000) 18.343 5.953 ( 11.471 15.479 0.000) 19.267 5.976 ( 22.410 13.367 -0.000) 26.094 6.303 ( -0.531 0.253 0.000) 0.589 6.344 ( 8.048 12.968 0.000) 15.262 6.378 ( 13.861 8.465 -0.000) 16.242 6.807 ( 13.469 8.867 -0.000) 16.126 7.522 ( -0.964 12.916 0.000) 12.952 7.538 ( -7.242 -9.290 -0.000) 11.779 8.325 ( -5.338 0.669 0.000) 5.380 8.809 ( -6.039 -20.343 -0.000) 21.220 10.313 ( -14.439 -20.758 -0.000) 25.286 10.431 ( -34.916 -13.401 0.000) 37.400 10.583 ( -26.242 -7.314 0.000) 27.242 11.331 ( -2.353 -0.676 0.000) 2.448 14.570 ( 6.683 -1.657 -0.000) 6.885 14.931 ( 8.508 2.502 -0.000) 8.868 ======================= Grid point 38 (20/77) ======================= q-point: ( 0.04 -0.04 0.37) 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.327 ( -1.458 -9.981 -0.000) 10.086 2.637 ( -16.995 1.622 0.000) 17.072 2.771 ( 5.279 5.042 -0.000) 7.300 2.955 ( -3.688 2.446 0.000) 4.425 2.962 ( -7.248 -1.820 0.000) 7.473 3.395 ( 2.682 1.418 -0.000) 3.034 3.420 ( -10.191 -4.196 0.000) 11.021 3.433 ( -11.091 -5.776 0.000) 12.504 3.569 ( -0.792 0.786 0.000) 1.115 3.603 ( 1.059 -0.820 -0.000) 1.340 3.661 ( 4.734 1.735 -0.000) 5.042 3.892 ( 2.907 2.947 0.000) 4.139 3.914 ( 1.616 -0.839 -0.000) 1.821 4.064 ( 5.635 5.135 -0.000) 7.624 4.312 ( -1.746 -2.674 -0.000) 3.194 4.416 ( 13.849 -0.778 -0.000) 13.871 4.772 ( -1.374 -0.352 0.000) 1.418 5.037 ( -3.188 2.717 0.000) 4.188 5.667 ( 2.651 1.382 -0.000) 2.990 5.991 ( 10.761 2.532 -0.000) 11.055 6.241 ( -3.618 1.556 0.000) 3.938 6.549 ( 18.428 10.484 -0.000) 21.201 6.614 ( 12.309 6.238 -0.000) 13.800 6.762 ( 11.666 13.383 0.000) 17.754 6.839 ( 17.013 2.981 -0.000) 17.272 7.220 ( 1.113 -4.828 -0.000) 4.954 7.253 ( 10.754 0.832 -0.000) 10.786 7.657 ( -6.852 8.128 0.000) 10.631 8.202 ( -9.174 1.298 0.000) 9.265 8.374 ( -3.202 -12.868 -0.000) 13.260 9.396 ( -28.793 -16.905 0.000) 33.389 9.448 ( -35.225 -10.211 0.000) 36.675 10.158 ( -8.812 -5.079 0.000) 10.171 11.284 ( -1.651 -0.078 0.000) 1.653 14.651 ( 3.319 -0.372 -0.000) 3.340 15.087 ( 4.143 0.666 -0.000) 4.196 ======================= Grid point 40 (21/77) ======================= q-point: ( 0.04 -0.04 0.46) 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.168 ( -4.050 0.563 0.000) 4.089 2.384 ( -8.386 0.659 0.000) 8.412 2.646 ( -8.557 -1.019 0.000) 8.617 2.717 ( -11.503 0.438 0.000) 11.512 3.001 ( -0.890 5.285 0.000) 5.359 3.172 ( -1.259 -5.441 -0.000) 5.585 3.361 ( -0.514 1.853 0.000) 1.923 3.488 ( 3.496 0.119 -0.000) 3.498 3.562 ( -1.287 0.858 0.000) 1.547 3.630 ( 1.916 -0.129 -0.000) 1.920 3.753 ( 2.835 -0.546 -0.000) 2.887 3.902 ( -0.223 -1.185 -0.000) 1.206 4.008 ( 2.977 1.381 -0.000) 3.282 4.169 ( -1.609 -4.928 -0.000) 5.184 4.252 ( 3.513 1.890 -0.000) 3.990 4.682 ( 7.674 2.408 -0.000) 8.043 4.750 ( -0.936 0.522 0.000) 1.071 5.013 ( 1.705 -3.819 -0.000) 4.182 5.709 ( -0.132 0.829 0.000) 0.840 6.123 ( 2.861 -2.336 -0.000) 3.694 6.269 ( -0.451 4.297 0.000) 4.321 6.828 ( 2.727 3.038 0.000) 4.083 6.947 ( -1.252 -3.186 -0.000) 3.423 7.093 ( 14.311 6.607 -0.000) 15.762 7.144 ( 18.025 -8.132 -0.000) 19.775 7.351 ( 14.948 -0.605 -0.000) 14.960 7.561 ( -9.240 -1.774 0.000) 9.409 7.590 ( 14.319 1.408 -0.000) 14.388 7.982 ( -12.903 -0.869 0.000) 12.932 8.196 ( -3.448 3.486 0.000) 4.903 8.659 ( -21.645 0.002 0.000) 21.645 8.683 ( -25.830 0.054 0.000) 25.830 9.962 ( -3.235 -1.811 0.000) 3.708 11.260 ( -1.189 0.587 0.000) 1.326 14.692 ( 0.805 0.208 -0.000) 0.831 15.147 ( 1.398 -0.080 -0.000) 1.400 ======================= Grid point 46 (22/77) ======================= q-point: ( 0.04 0.46 -0.38) 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.200 ( 3.390 -18.652 4.523) 19.489 2.229 ( 10.155 -17.787 4.835) 21.044 2.619 ( 1.275 0.983 -2.987) 3.393 2.668 ( 7.774 -9.113 -4.694) 12.865 3.125 ( 5.333 -0.533 0.516) 5.384 3.194 ( -0.119 6.313 -5.539) 8.399 3.363 ( 1.336 2.331 -0.849) 2.818 3.393 ( 3.645 -5.659 4.916) 8.335 3.434 ( 4.658 7.189 1.269) 8.660 3.637 ( 2.192 2.448 6.653) 7.420 3.814 ( -1.696 -17.536 7.370) 19.097 3.930 ( -0.885 2.164 -3.319) 4.060 4.281 ( -11.617 -0.614 -5.723) 12.964 4.310 ( 0.090 -1.662 1.273) 2.096 4.561 ( -9.482 -5.217 -0.645) 10.842 4.671 ( -7.259 -2.934 -1.456) 7.964 4.772 ( 0.020 -4.714 -2.413) 5.296 4.956 ( -2.093 -1.543 0.855) 2.737 5.054 ( 11.401 -3.311 -1.931) 12.028 5.199 ( -9.221 -4.792 -7.282) 12.689 5.338 ( 9.156 -3.559 4.083) 10.638 5.565 ( 8.721 -8.832 -2.673) 12.697 5.779 ( 10.506 -7.689 -3.282) 13.426 5.834 ( 15.940 -5.181 -2.988) 17.025 6.465 ( 2.869 -15.035 1.388) 15.369 6.616 ( -1.672 -4.805 12.959) 13.921 7.514 ( -1.588 -7.932 -4.052) 9.048 7.816 ( -2.192 0.998 3.031) 3.872 8.407 ( -2.179 -3.866 -4.214) 6.120 9.109 ( -2.111 24.148 9.840) 26.161 10.335 ( -2.350 11.722 -18.229) 21.800 11.438 ( -4.086 5.361 5.881) 8.946 11.967 ( -30.804 3.158 0.490) 30.969 11.978 ( -26.302 2.162 0.489) 26.395 14.029 ( 18.439 7.993 2.138) 20.210 14.384 ( 15.132 -0.401 0.557) 15.147 ======================= Grid point 48 (23/77) ======================= q-point: ( 0.04 0.46 -0.29) 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.956 ( 9.969 -16.631 7.651) 20.845 2.151 ( 15.016 -16.255 6.740) 23.133 2.657 ( 8.576 -7.116 -10.478) 15.296 2.662 ( 7.734 -7.799 -7.856) 13.504 3.075 ( 4.302 -10.482 1.770) 11.468 3.331 ( -3.044 7.288 1.216) 7.991 3.391 ( 6.263 -3.368 4.874) 8.622 3.479 ( 4.197 -11.464 10.169) 15.889 3.514 ( 0.784 6.365 -1.841) 6.673 3.579 ( 1.705 -1.187 9.347) 9.576 3.869 ( 6.989 6.113 -2.176) 9.537 3.929 ( -4.053 -0.642 -1.166) 4.266 4.016 ( -1.987 1.840 -2.972) 4.020 4.271 ( -7.827 -3.719 2.417) 8.996 4.300 ( -6.172 -0.163 -4.070) 7.395 4.446 ( -10.514 1.995 1.517) 10.809 4.618 ( -3.161 -2.342 -11.838) 12.475 4.853 ( -0.137 -8.902 -14.424) 16.950 5.179 ( 14.008 -1.845 0.588) 14.141 5.262 ( 17.344 -8.377 -1.940) 19.358 5.411 ( 5.414 -7.873 2.423) 9.857 5.532 ( 8.080 -7.471 4.357) 11.835 5.833 ( 10.197 -10.498 -1.780) 14.743 5.936 ( 11.288 -11.704 1.553) 16.334 6.345 ( 10.729 -10.167 0.531) 14.790 6.425 ( 0.383 -9.166 6.917) 11.489 7.262 ( 2.216 -11.188 4.154) 12.138 7.866 ( -5.322 7.714 0.790) 9.405 8.314 ( -2.327 -0.001 -5.896) 6.338 9.563 ( -9.135 26.122 7.836) 28.762 10.533 ( -4.637 13.062 -18.363) 23.007 11.334 ( -24.724 11.869 0.824) 27.438 11.429 ( -29.897 10.747 0.291) 31.771 11.601 ( -9.730 4.453 7.244) 12.921 14.456 ( 10.597 1.486 0.961) 10.744 14.631 ( 13.053 -5.864 1.537) 14.392 ======================= Grid point 53 (24/77) ======================= q-point: ( 0.08 -0.08 -0.08) 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 134 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( -26.473 -0.000 0.000) 26.473 1.103 ( -25.453 -0.000 0.000) 25.453 2.111 ( -46.618 -0.000 0.000) 46.618 2.164 ( -11.053 -0.000 0.000) 11.053 2.493 ( -21.814 -0.000 0.000) 21.814 2.956 ( 3.068 0.000 -0.000) 3.068 3.016 ( -0.274 -0.000 0.000) 0.274 3.548 ( 3.288 0.000 -0.000) 3.288 3.583 ( 3.300 0.000 -0.000) 3.300 3.633 ( 1.955 0.000 -0.000) 1.955 3.846 ( 16.316 0.000 -0.000) 16.316 4.197 ( 5.738 0.000 -0.000) 5.738 4.322 ( -5.168 -0.000 0.000) 5.168 4.375 ( -3.541 -0.000 0.000) 3.541 4.522 ( -3.196 -0.000 0.000) 3.196 4.582 ( -6.600 -0.000 0.000) 6.600 4.607 ( -1.163 -0.000 0.000) 1.163 4.743 ( -14.054 -0.000 0.000) 14.054 4.779 ( -2.626 -0.000 0.000) 2.626 4.956 ( -2.356 -0.000 0.000) 2.356 5.181 ( -1.723 -0.000 0.000) 1.723 5.262 ( -12.204 -0.000 0.000) 12.204 5.436 ( 0.664 0.000 -0.000) 0.664 5.548 ( 1.059 0.000 -0.000) 1.059 5.747 ( -16.844 -0.000 0.000) 16.844 6.000 ( -18.387 -0.000 0.000) 18.387 6.860 ( -8.129 -0.000 0.000) 8.129 8.134 ( 7.279 0.000 -0.000) 7.279 8.450 ( -0.273 -0.000 0.000) 0.273 10.350 ( 33.804 0.000 -0.000) 33.804 11.450 ( 18.829 0.000 -0.000) 18.829 11.498 ( 9.575 0.000 -0.000) 9.575 12.341 ( 1.198 0.000 -0.000) 1.198 12.398 ( 1.148 0.000 -0.000) 1.148 13.821 ( -18.919 -0.000 0.000) 18.919 14.068 ( 4.479 0.000 -0.000) 4.479 ======================= Grid point 54 (25/77) ======================= q-point: ( 0.08 0.42 -0.08) 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.100 ( 18.872 -0.000 4.855) 19.486 2.176 ( 19.753 -0.000 4.473) 20.254 2.549 ( 12.290 0.000 -6.819) 14.055 2.639 ( -1.839 0.000 -1.609) 2.444 3.061 ( -1.734 -0.000 2.267) 2.854 3.194 ( -7.199 0.000 -6.409) 9.638 3.343 ( -5.470 -0.000 -0.090) 5.471 3.358 ( 9.511 -0.000 5.555) 11.014 3.381 ( -6.608 -0.000 0.137) 6.609 3.617 ( -0.472 -0.000 7.553) 7.567 3.832 ( 15.551 -0.000 6.248) 16.759 3.941 ( 0.842 0.000 -2.144) 2.304 4.295 ( -3.044 0.000 -2.157) 3.730 4.531 ( 9.002 0.000 -12.082) 15.067 4.546 ( 4.115 -0.000 1.302) 4.316 4.660 ( 2.860 0.000 -1.344) 3.160 4.756 ( 5.328 0.000 -1.716) 5.598 5.042 ( -2.052 -0.000 7.578) 7.851 5.107 ( 4.806 0.000 0.031) 4.806 5.141 ( 10.583 -0.000 1.863) 10.746 5.402 ( -0.972 -0.000 0.185) 0.990 5.475 ( -2.519 0.000 -0.135) 2.522 5.533 ( 11.187 0.000 -11.382) 15.959 5.669 ( 9.709 0.000 -6.285) 11.566 6.436 ( 16.269 -0.000 1.445) 16.333 6.634 ( 4.999 -0.000 13.593) 14.483 7.530 ( 9.113 0.000 -3.773) 9.863 7.838 ( -1.394 -0.000 2.820) 3.146 8.430 ( 4.165 0.000 -4.356) 6.027 9.131 ( -24.414 -0.000 10.216) 26.466 10.360 ( -11.672 0.000 -19.287) 22.544 11.473 ( -5.442 -0.000 6.619) 8.569 12.286 ( -1.236 -0.000 -0.004) 1.236 12.345 ( -1.184 -0.000 0.002) 1.184 13.783 ( -9.827 -0.000 2.859) 10.234 14.197 ( 0.048 -0.000 0.727) 0.728 ======================= Grid point 58 (26/77) ======================= q-point: ( 0.08 -0.58 0.08) 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.342 ( 0.000 -3.036 -0.000) 3.036 2.790 ( 0.000 2.609 0.000) 2.609 2.895 ( 0.000 -0.081 -0.000) 0.081 3.035 ( 0.000 4.213 0.000) 4.213 3.122 ( -0.000 12.372 -0.000) 12.372 3.163 ( 0.000 0.801 0.000) 0.801 3.337 ( 0.000 5.864 -0.000) 5.864 3.500 ( 0.000 7.366 0.000) 7.366 3.525 ( 0.000 11.440 0.000) 11.440 3.789 ( -0.000 -0.392 0.000) 0.392 3.803 ( 0.000 -6.040 0.000) 6.040 3.904 ( 0.000 -0.907 0.000) 0.907 3.979 ( 0.000 -3.836 0.000) 3.836 4.240 ( 0.000 -22.106 0.000) 22.106 4.336 ( 0.000 -26.054 0.000) 26.054 4.544 ( 0.000 -8.616 0.000) 8.616 4.723 ( 0.000 0.761 0.000) 0.761 5.148 ( 0.000 8.780 0.000) 8.780 5.288 ( 0.000 8.900 0.000) 8.900 5.430 ( 0.000 12.420 0.000) 12.420 5.849 ( 0.000 22.237 -0.000) 22.237 6.003 ( 0.000 8.371 0.000) 8.371 6.208 ( 0.000 15.643 0.000) 15.643 6.292 ( 0.000 15.396 0.000) 15.396 6.550 ( 0.000 -1.822 -0.000) 1.822 6.935 ( -0.000 2.086 -0.000) 2.086 7.263 ( 0.000 -4.320 0.000) 4.320 8.052 ( 0.000 -4.944 0.000) 4.944 8.268 ( 0.000 -2.940 -0.000) 2.940 8.701 ( 0.000 -6.516 0.000) 6.516 9.961 ( 0.000 -6.718 0.000) 6.718 11.002 ( 0.000 -33.635 0.000) 33.635 11.113 ( 0.000 -38.901 0.000) 38.901 11.458 ( 0.000 -10.295 0.000) 10.295 14.233 ( 0.000 17.498 0.000) 17.498 14.693 ( 0.000 15.284 0.000) 15.284 ======================= Grid point 60 (27/77) ======================= q-point: ( 0.08 -0.08 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( 5.797 23.523 0.000) 24.227 1.757 ( 13.583 20.783 0.000) 24.828 2.539 ( 11.708 11.523 -0.000) 16.427 2.806 ( -2.194 -4.517 -0.000) 5.022 2.963 ( 3.261 19.190 0.000) 19.465 3.081 ( 8.134 31.164 0.000) 32.208 3.130 ( 7.823 2.395 -0.000) 8.182 3.445 ( -3.078 -8.896 -0.000) 9.413 3.454 ( -0.633 -4.140 -0.000) 4.188 3.561 ( 0.366 -5.342 -0.000) 5.354 3.658 ( 9.144 -9.363 -0.000) 13.087 4.087 ( -0.621 -4.950 -0.000) 4.989 4.176 ( -12.501 4.267 0.000) 13.209 4.465 ( -9.397 -2.015 0.000) 9.610 4.544 ( -5.431 5.612 0.000) 7.809 4.574 ( -5.408 1.382 0.000) 5.582 4.748 ( 1.960 3.283 0.000) 3.824 4.933 ( 6.361 3.649 -0.000) 7.333 4.961 ( 11.555 6.393 -0.000) 13.206 5.114 ( 3.918 7.164 0.000) 8.165 5.272 ( -3.525 4.475 0.000) 5.697 5.407 ( 1.048 8.746 0.000) 8.809 5.660 ( 10.325 8.094 -0.000) 13.120 5.692 ( 9.545 9.720 0.000) 13.623 6.162 ( 7.047 13.973 0.000) 15.650 6.293 ( 0.162 7.823 0.000) 7.825 7.151 ( 1.187 18.304 0.000) 18.342 7.944 ( -2.702 -8.687 -0.000) 9.098 8.446 ( -1.427 0.816 0.000) 1.643 9.585 ( -3.964 -33.299 -0.000) 33.534 10.995 ( -5.396 -18.444 -0.000) 19.217 11.367 ( -1.189 -3.831 -0.000) 4.011 12.015 ( -25.382 -2.405 0.000) 25.495 12.031 ( -27.460 -3.692 0.000) 27.707 14.155 ( 16.233 -6.880 -0.000) 17.630 14.289 ( 15.478 7.749 -0.000) 17.309 ======================= Grid point 61 (28/77) ======================= q-point: ( 0.08 -0.58 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.376 ( 8.667 -1.910 -1.446) 8.992 2.700 ( -10.254 5.566 -2.609) 11.955 2.913 ( -4.999 1.903 -0.332) 5.359 3.008 ( -1.299 -12.332 0.310) 12.404 3.054 ( -0.428 0.398 -1.852) 1.942 3.331 ( 1.775 2.939 1.083) 3.601 3.425 ( -2.827 5.106 5.998) 8.369 3.618 ( -1.968 -2.019 1.167) 3.052 3.639 ( -0.566 -1.692 -3.187) 3.652 3.681 ( -1.507 2.965 -6.703) 7.483 3.764 ( 1.970 -4.403 2.462) 5.415 3.812 ( 0.435 -15.154 2.183) 15.317 3.912 ( 2.696 -3.788 0.245) 4.656 3.972 ( 3.598 -5.631 0.126) 6.684 4.142 ( 2.344 13.362 -1.752) 13.679 4.418 ( -0.338 -2.429 -2.162) 3.270 4.697 ( -3.444 -0.376 4.248) 5.481 5.067 ( -4.797 -4.604 5.210) 8.447 5.603 ( -1.101 7.456 -1.891) 7.771 5.688 ( -0.923 18.937 -0.364) 18.963 6.100 ( -8.709 16.119 4.811) 18.942 6.250 ( -7.230 18.718 -2.161) 20.182 6.385 ( -3.801 5.947 -1.109) 7.145 6.542 ( -3.456 12.969 -3.248) 13.809 6.609 ( -5.430 6.063 -3.650) 8.920 6.933 ( -4.801 10.806 0.156) 11.825 7.281 ( 7.307 -5.177 3.765) 9.715 7.798 ( -8.965 -6.184 2.342) 11.140 8.275 ( 1.093 -5.690 -1.355) 5.950 8.605 ( 10.066 -5.743 -5.252) 12.724 9.868 ( 12.390 -14.904 4.746) 19.954 10.240 ( 5.780 -40.832 0.024) 41.239 10.431 ( 2.651 -28.089 2.057) 28.289 11.366 ( 1.518 -3.342 -2.295) 4.329 14.539 ( 2.337 9.012 -0.752) 9.341 14.950 ( -0.103 9.263 0.161) 9.265 ======================= Grid point 62 (29/77) ======================= q-point: ( 0.08 -0.08 0.25) 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.233 ( 6.730 18.233 0.000) 19.436 2.408 ( 11.157 14.728 0.000) 18.477 2.618 ( 0.553 -9.174 -0.000) 9.190 2.977 ( 9.403 5.420 -0.000) 10.853 3.239 ( -6.607 -1.591 0.000) 6.796 3.307 ( 0.549 4.130 0.000) 4.166 3.312 ( 9.147 0.789 -0.000) 9.181 3.435 ( 3.415 3.887 0.000) 5.174 3.500 ( 3.043 0.852 -0.000) 3.160 3.635 ( 0.605 1.109 0.000) 1.263 3.756 ( 10.358 2.941 -0.000) 10.767 3.970 ( -1.460 -3.524 -0.000) 3.815 4.018 ( -10.315 5.077 0.000) 11.497 4.234 ( -10.597 -1.250 0.000) 10.670 4.353 ( -6.945 -2.885 0.000) 7.521 4.375 ( -16.591 -1.065 0.000) 16.625 4.807 ( 0.471 0.507 0.000) 0.692 5.186 ( -5.816 4.162 0.000) 7.152 5.221 ( 18.931 1.075 -0.000) 18.962 5.381 ( 9.650 2.045 -0.000) 9.865 5.524 ( 19.936 10.928 -0.000) 22.734 5.770 ( 7.525 13.935 0.000) 15.836 6.068 ( 13.964 7.133 -0.000) 15.680 6.154 ( 10.722 11.971 0.000) 16.071 6.353 ( -1.940 1.442 0.000) 2.418 6.574 ( 8.721 10.336 0.000) 13.524 7.550 ( -1.490 18.544 0.000) 18.604 7.669 ( -5.367 -9.892 -0.000) 11.254 8.428 ( -4.396 3.153 0.000) 5.410 8.903 ( -3.409 -25.207 -0.000) 25.437 10.509 ( -7.321 -16.627 -0.000) 18.167 11.118 ( -25.423 -6.126 0.000) 26.151 11.252 ( -35.646 -6.654 0.000) 36.261 11.441 ( -13.676 -0.850 0.000) 13.703 14.356 ( 14.479 -5.048 -0.000) 15.334 14.696 ( 14.345 1.754 -0.000) 14.452 ======================= Grid point 63 (30/77) ======================= q-point: ( 0.08 -0.58 0.25) 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.584 ( 4.412 -4.412 0.020) 6.240 2.650 ( 7.311 -7.311 -3.477) 10.908 2.667 ( -8.212 8.212 -2.940) 11.980 2.905 ( -2.009 2.009 -0.831) 2.959 3.037 ( 2.338 -2.338 -0.943) 3.438 3.377 ( -1.919 1.919 -1.509) 3.105 3.407 ( 0.962 -0.962 8.730) 8.835 3.579 ( -2.496 2.496 -1.276) 3.753 3.604 ( 2.778 -2.778 -0.040) 3.929 3.626 ( 9.962 -9.962 -1.117) 14.133 3.688 ( 1.366 -1.366 -7.338) 7.588 3.764 ( -1.554 1.554 5.226) 5.669 3.930 ( -0.565 0.565 -1.479) 1.681 3.978 ( 0.299 -0.299 0.337) 0.540 4.390 ( 0.107 -0.107 -3.476) 3.479 4.459 ( -6.448 6.448 -3.889) 9.913 4.573 ( -3.656 3.656 11.171) 12.310 4.922 ( -0.009 0.009 7.865) 7.865 5.665 ( -2.616 2.616 -3.352) 4.993 5.868 ( -7.331 7.331 1.324) 10.452 6.252 ( -14.577 14.577 -0.935) 20.636 6.376 ( -6.903 6.903 -3.615) 10.410 6.408 ( -9.529 9.529 -2.948) 13.795 6.520 ( -9.907 9.907 -1.420) 14.082 6.652 ( -11.128 11.128 1.541) 15.813 7.091 ( -12.438 12.438 -0.483) 17.597 7.276 ( 5.093 -5.093 5.675) 9.170 7.609 ( 0.972 -0.972 -2.508) 2.860 8.162 ( 3.220 -3.220 2.110) 5.019 8.757 ( 11.378 -11.378 -6.661) 17.415 9.801 ( 24.824 -24.824 0.162) 35.106 9.846 ( 25.624 -25.624 -0.182) 36.238 10.156 ( 5.186 -5.186 8.591) 11.296 11.349 ( 2.509 -2.509 -3.122) 4.726 14.661 ( -1.109 1.109 -0.948) 1.833 15.047 ( -3.354 3.354 0.200) 4.748 ======================= Grid point 64 (31/77) ======================= q-point: ( 0.08 -0.08 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.356 ( -1.625 -8.188 -0.000) 8.348 2.661 ( 5.030 11.020 0.000) 12.114 2.903 ( 2.906 10.075 0.000) 10.485 3.020 ( -13.686 1.719 0.000) 13.794 3.036 ( -0.381 -4.705 -0.000) 4.720 3.332 ( 3.119 -0.836 -0.000) 3.229 3.512 ( 7.250 0.210 -0.000) 7.253 3.574 ( 0.503 2.598 0.000) 2.646 3.597 ( 1.342 -2.541 -0.000) 2.874 3.690 ( -5.159 6.548 0.000) 8.336 3.737 ( -15.227 -3.670 0.000) 15.663 3.879 ( -4.046 1.504 0.000) 4.316 3.919 ( -6.986 -2.491 0.000) 7.417 3.984 ( -0.552 -0.485 0.000) 0.735 4.112 ( 12.721 -4.329 -0.000) 13.437 4.337 ( -0.864 0.647 0.000) 1.079 4.797 ( -0.871 -0.655 0.000) 1.089 5.131 ( -5.431 2.177 0.000) 5.851 5.581 ( 5.885 1.758 -0.000) 6.142 5.678 ( 20.257 1.544 -0.000) 20.316 6.194 ( 13.581 5.137 -0.000) 14.520 6.218 ( 23.408 10.180 -0.000) 25.526 6.321 ( -3.459 4.107 0.000) 5.370 6.506 ( 15.594 4.372 -0.000) 16.195 6.568 ( 10.267 7.666 -0.000) 12.813 6.935 ( 11.816 4.243 -0.000) 12.555 7.345 ( -6.027 -9.342 -0.000) 11.118 7.789 ( -5.708 11.102 0.000) 12.483 8.381 ( -8.076 4.135 0.000) 9.073 8.433 ( -2.727 -14.086 -0.000) 14.348 9.936 ( -19.734 -15.145 0.000) 24.876 10.240 ( -40.793 -5.779 0.000) 41.200 10.469 ( -24.909 -4.236 0.000) 25.267 11.328 ( -2.791 0.406 0.000) 2.820 14.528 ( 9.182 -1.856 -0.000) 9.367 14.953 ( 9.282 0.059 -0.000) 9.283 ======================= Grid point 66 (32/77) ======================= q-point: ( 0.08 -0.08 0.42) 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.231 ( -2.450 0.959 0.000) 2.631 2.665 ( -17.533 1.040 0.000) 17.564 2.802 ( -4.927 0.299 0.000) 4.936 2.980 ( 3.050 0.451 -0.000) 3.083 2.992 ( -12.235 2.128 0.000) 12.419 3.334 ( -14.194 -3.062 0.000) 14.521 3.400 ( -4.890 1.158 0.000) 5.025 3.405 ( 2.755 -0.378 -0.000) 2.781 3.583 ( 2.308 -1.042 -0.000) 2.532 3.594 ( -1.772 1.914 0.000) 2.608 3.676 ( 4.306 -0.243 -0.000) 4.313 3.893 ( 1.356 -1.173 -0.000) 1.793 3.936 ( 3.570 1.219 -0.000) 3.772 4.163 ( 4.876 4.128 -0.000) 6.389 4.196 ( 0.644 -7.212 -0.000) 7.241 4.433 ( 13.675 2.178 -0.000) 13.847 4.768 ( -0.654 -0.220 0.000) 0.690 5.033 ( -3.163 -4.074 -0.000) 5.158 5.693 ( 2.052 1.462 -0.000) 2.519 6.002 ( 9.437 -1.148 -0.000) 9.507 6.297 ( -1.105 3.731 0.000) 3.891 6.665 ( 22.252 -1.030 -0.000) 22.276 6.708 ( 10.120 2.396 -0.000) 10.400 6.853 ( 12.972 0.430 -0.000) 12.979 6.920 ( 9.425 -0.144 -0.000) 9.426 7.117 ( 2.472 -3.350 -0.000) 4.163 7.254 ( 16.303 0.687 -0.000) 16.317 7.731 ( -7.243 -3.785 0.000) 8.172 8.230 ( -11.215 -0.403 0.000) 11.222 8.271 ( -4.139 6.117 0.000) 7.386 9.205 ( -29.581 -0.488 0.000) 29.585 9.351 ( -37.855 0.047 0.000) 37.855 10.074 ( -8.667 -3.101 0.000) 9.205 11.295 ( -2.192 1.163 0.000) 2.481 14.649 ( 3.871 0.400 -0.000) 3.892 15.090 ( 4.464 -0.134 -0.000) 4.466 ======================= Grid point 69 (33/77) ======================= q-point: ( 0.08 0.92 -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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.270 ( -7.141 7.141 0.000) 10.099 2.429 ( -5.544 5.544 0.000) 7.840 2.708 ( -6.167 6.167 0.000) 8.721 2.830 ( -9.927 9.927 0.000) 14.039 3.036 ( 6.186 -6.186 -0.000) 8.748 3.141 ( -7.359 7.359 0.000) 10.407 3.397 ( -1.464 1.464 0.000) 2.070 3.446 ( 3.508 -3.508 -0.000) 4.962 3.599 ( -2.269 2.269 0.000) 3.209 3.609 ( 1.882 -1.882 -0.000) 2.661 3.717 ( 2.842 -2.842 -0.000) 4.019 3.882 ( 0.775 -0.775 -0.000) 1.096 4.014 ( 1.243 -1.243 -0.000) 1.757 4.077 ( 3.149 -3.149 -0.000) 4.454 4.260 ( 0.895 -0.895 -0.000) 1.266 4.719 ( 1.273 -1.273 -0.000) 1.800 4.762 ( -0.335 0.335 0.000) 0.473 4.860 ( 8.084 -8.084 -0.000) 11.433 5.730 ( -0.750 0.750 0.000) 1.060 6.065 ( 3.757 -3.757 -0.000) 5.313 6.347 ( -3.403 3.403 0.000) 4.812 6.858 ( 3.784 -3.784 -0.000) 5.352 6.875 ( 1.405 -1.405 -0.000) 1.987 6.909 ( 14.591 -14.591 -0.000) 20.634 7.057 ( 11.154 -11.154 -0.000) 15.774 7.195 ( 9.685 -9.685 -0.000) 13.697 7.518 ( -2.355 2.355 0.000) 3.330 7.558 ( 9.072 -9.072 -0.000) 12.830 8.006 ( -5.640 5.640 0.000) 7.977 8.387 ( -9.829 9.829 0.000) 13.900 8.866 ( -19.364 19.364 0.000) 27.385 8.882 ( -19.923 19.923 0.000) 28.175 9.954 ( -1.189 1.189 0.000) 1.682 11.285 ( -1.785 1.785 0.000) 2.524 14.694 ( 0.206 -0.206 -0.000) 0.291 15.134 ( 1.287 -1.287 -0.000) 1.820 ======================= Grid point 75 (34/77) ======================= q-point: ( 0.08 0.42 -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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.801 ( 4.995 -19.879 9.349) 22.528 1.845 ( 13.529 -19.399 6.902) 24.637 2.406 ( 10.671 -12.700 -9.331) 19.032 2.586 ( 2.885 -8.335 -11.976) 14.873 3.036 ( -0.390 -9.903 4.535) 10.899 3.215 ( 8.298 -13.267 8.608) 17.860 3.312 ( 4.507 -13.791 9.068) 17.110 3.417 ( -0.381 8.248 2.636) 8.667 3.485 ( 2.028 7.730 -1.792) 8.190 3.571 ( 3.348 5.763 2.450) 7.101 3.729 ( 0.953 3.435 4.506) 5.746 4.001 ( -0.767 3.783 -5.091) 6.389 4.157 ( -9.446 -6.402 -5.623) 12.721 4.361 ( -1.402 -0.154 -6.458) 6.611 4.437 ( -4.761 -6.222 -3.775) 8.697 4.624 ( -4.527 -2.195 -0.181) 5.034 4.673 ( 0.987 -4.092 -4.426) 6.108 4.845 ( -0.314 -9.204 -4.632) 10.309 4.973 ( 4.518 -4.546 0.327) 6.418 5.098 ( -5.539 -4.126 -4.609) 8.304 5.284 ( 9.050 -1.616 4.719) 10.333 5.398 ( 2.557 -7.599 -0.917) 8.070 5.618 ( 10.523 -7.096 -1.781) 12.816 5.710 ( 11.372 -6.609 0.559) 13.165 6.158 ( 6.624 -14.620 0.233) 16.052 6.427 ( -0.256 -13.263 7.731) 15.354 7.228 ( 1.093 -15.584 5.011) 16.406 7.951 ( -2.828 8.552 0.603) 9.027 8.353 ( -1.357 -1.262 -6.114) 6.389 9.695 ( -4.031 31.848 8.008) 33.085 10.608 ( -2.652 14.917 -20.626) 25.592 11.580 ( -4.090 8.645 8.027) 12.486 12.026 ( -24.247 2.654 0.852) 24.406 12.038 ( -27.173 3.561 0.417) 27.409 14.168 ( 15.955 4.261 0.938) 16.541 14.333 ( 14.576 -4.680 2.718) 15.548 ======================= Grid point 77 (35/77) ======================= q-point: ( 0.08 0.42 -0.25) 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.637 ( 13.981 -13.981 11.678) 22.963 1.808 ( 17.355 -17.355 8.385) 25.937 2.422 ( 12.314 -12.314 -12.056) 21.180 2.486 ( 12.028 -12.028 -12.911) 21.356 2.850 ( 12.744 -12.744 9.042) 20.164 3.104 ( 12.065 -12.065 11.552) 20.605 3.316 ( 4.072 -4.072 5.167) 7.737 3.537 ( -4.224 4.224 -1.688) 6.208 3.571 ( -0.560 0.560 6.243) 6.293 3.675 ( -5.607 5.607 3.572) 8.697 3.882 ( -0.711 0.711 -7.223) 7.292 4.025 ( -0.775 0.775 -5.591) 5.698 4.099 ( -1.496 1.496 -3.651) 4.220 4.120 ( 0.062 -0.062 0.447) 0.455 4.305 ( -0.572 0.572 -5.010) 5.075 4.515 ( -4.551 4.551 2.262) 6.822 4.591 ( 0.085 -0.085 -11.027) 11.028 4.720 ( 4.363 -4.363 -11.057) 12.662 5.013 ( 10.704 -10.704 -2.203) 15.298 5.157 ( 5.998 -5.998 3.099) 9.031 5.253 ( 4.302 -4.302 -0.336) 6.094 5.421 ( 5.166 -5.166 7.100) 10.188 5.636 ( 8.007 -8.007 -0.655) 11.342 5.712 ( 9.507 -9.507 0.525) 13.455 6.123 ( 11.350 -11.350 0.221) 16.053 6.242 ( 8.234 -8.234 4.371) 12.438 7.061 ( 8.287 -8.287 5.843) 13.095 8.015 ( -6.483 6.483 0.349) 9.175 8.327 ( -0.872 0.872 -6.425) 6.543 10.052 ( -20.380 20.380 6.904) 29.637 10.779 ( -10.436 10.436 -18.353) 23.551 11.642 ( -17.225 17.225 -0.097) 24.360 11.708 ( -7.035 7.035 9.927) 14.054 11.710 ( -17.071 17.071 0.106) 24.143 14.383 ( 10.473 -10.473 0.581) 14.822 14.475 ( 8.135 -8.135 2.220) 11.717 ======================= Grid point 80 (36/77) ======================= q-point: ( 0.12 -0.12 -0.12) 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.599 ( -22.952 -0.000 0.000) 22.952 1.612 ( -25.383 -0.000 0.000) 25.383 2.406 ( -12.183 -0.000 0.000) 12.183 2.844 ( 3.639 0.000 -0.000) 3.639 2.928 ( -20.038 -0.000 0.000) 20.038 3.004 ( -35.385 -0.000 0.000) 35.385 3.022 ( -0.217 -0.000 0.000) 0.217 3.463 ( 4.994 0.000 -0.000) 4.994 3.498 ( 5.067 0.000 -0.000) 5.067 3.538 ( 11.761 0.000 -0.000) 11.761 3.553 ( 5.563 0.000 -0.000) 5.563 4.090 ( 4.823 0.000 -0.000) 4.823 4.395 ( -0.801 -0.000 0.000) 0.801 4.453 ( -3.916 -0.000 0.000) 3.916 4.597 ( -3.988 -0.000 0.000) 3.988 4.658 ( -3.378 -0.000 0.000) 3.378 4.722 ( -5.488 -0.000 0.000) 5.488 4.876 ( -0.029 -0.000 0.000) 0.029 4.889 ( -8.826 -0.000 0.000) 8.826 5.019 ( -3.717 -0.000 0.000) 3.717 5.403 ( -17.869 -0.000 0.000) 17.869 5.419 ( 0.927 0.000 -0.000) 0.927 5.520 ( 1.714 0.000 -0.000) 1.714 5.522 ( -12.802 -0.000 0.000) 12.802 6.087 ( -16.379 -0.000 0.000) 16.379 6.291 ( -9.051 -0.000 0.000) 9.051 7.140 ( -19.281 -0.000 0.000) 19.281 7.971 ( 8.642 0.000 -0.000) 8.642 8.461 ( -1.332 -0.000 0.000) 1.332 9.624 ( 35.082 0.000 -0.000) 35.082 11.053 ( 19.356 0.000 -0.000) 19.356 11.379 ( 3.395 0.000 -0.000) 3.395 12.314 ( 1.406 0.000 -0.000) 1.406 12.372 ( 1.345 0.000 -0.000) 1.345 13.933 ( 8.542 0.000 -0.000) 8.542 14.097 ( -8.347 -0.000 0.000) 8.347 ======================= Grid point 81 (37/77) ======================= q-point: ( 0.12 0.38 -0.12) 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.687 ( 21.424 -0.000 6.732) 22.457 1.752 ( 21.168 -0.000 10.052) 23.433 2.286 ( 13.201 0.000 -8.524) 15.714 2.555 ( 10.474 0.000 -13.563) 17.137 3.083 ( -0.600 -0.000 3.783) 3.830 3.086 ( 23.636 -0.000 10.661) 25.929 3.256 ( 17.741 -0.000 11.656) 21.227 3.440 ( -3.954 0.000 -1.460) 4.215 3.451 ( -15.245 0.000 -1.038) 15.280 3.511 ( -5.720 -0.000 0.656) 5.757 3.741 ( -1.644 -0.000 8.993) 9.142 4.006 ( -4.203 0.000 -5.070) 6.586 4.306 ( 8.663 0.000 -12.361) 15.094 4.369 ( 1.109 0.000 -12.140) 12.190 4.448 ( 5.112 0.000 -0.350) 5.123 4.600 ( 2.969 -0.000 0.182) 2.975 4.635 ( 6.459 0.000 -4.599) 7.929 4.925 ( 9.769 -0.000 4.121) 10.602 5.018 ( 3.715 0.000 -0.028) 3.715 5.099 ( -2.848 -0.000 5.940) 6.587 5.244 ( 14.521 0.000 -6.923) 16.087 5.421 ( -0.858 -0.000 0.111) 0.865 5.466 ( 10.568 0.000 -4.268) 11.398 5.518 ( -1.734 0.000 -0.106) 1.737 6.090 ( 17.373 0.000 0.567) 17.382 6.430 ( 14.759 -0.000 7.970) 16.773 7.217 ( 17.109 -0.000 5.023) 17.831 7.980 ( -8.806 -0.000 0.692) 8.833 8.367 ( 1.720 0.000 -6.126) 6.363 9.735 ( -33.512 -0.000 8.113) 34.480 10.636 ( -15.358 0.000 -21.520) 26.438 11.619 ( -8.913 -0.000 8.904) 12.598 12.314 ( -1.404 -0.000 -0.006) 1.404 12.372 ( -1.347 -0.000 0.004) 1.347 13.954 ( -5.334 -0.000 1.414) 5.518 14.151 ( 4.476 -0.000 3.408) 5.626 ======================= Grid point 87 (38/77) ======================= q-point: ( 0.12 -0.62 0.12) 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.281 ( 0.000 -2.770 -0.000) 2.770 2.865 ( 0.000 4.491 0.000) 4.491 2.881 ( -0.000 -1.779 -0.000) 1.779 3.023 ( 0.000 -14.284 -0.000) 14.284 3.100 ( 0.000 1.213 0.000) 1.213 3.295 ( 0.000 5.196 -0.000) 5.196 3.460 ( 0.000 5.078 -0.000) 5.078 3.618 ( 0.000 1.481 0.000) 1.481 3.643 ( 0.000 -6.231 -0.000) 6.231 3.714 ( 0.000 -0.984 0.000) 0.984 3.774 ( 0.000 -1.012 -0.000) 1.012 3.796 ( -0.000 -22.411 -0.000) 22.411 3.888 ( 0.000 -3.769 -0.000) 3.769 3.916 ( 0.000 1.834 0.000) 1.834 4.114 ( 0.000 13.832 0.000) 13.832 4.423 ( 0.000 -3.978 0.000) 3.978 4.730 ( 0.000 -0.102 -0.000) 0.102 5.121 ( 0.000 -4.176 0.000) 4.176 5.613 ( 0.000 5.993 0.000) 5.993 5.697 ( 0.000 20.950 0.000) 20.950 6.228 ( 0.000 15.174 -0.000) 15.174 6.270 ( -0.000 11.563 0.000) 11.563 6.455 ( 0.000 11.495 0.000) 11.495 6.608 ( -0.000 9.991 -0.000) 9.991 6.622 ( 0.000 16.329 0.000) 16.329 7.015 ( 0.000 6.658 -0.000) 6.658 7.165 ( 0.000 -4.915 0.000) 4.915 7.930 ( 0.000 -6.969 0.000) 6.969 8.200 ( 0.000 -3.665 -0.000) 3.665 8.543 ( 0.000 -8.699 0.000) 8.699 9.731 ( 0.000 -18.219 0.000) 18.219 10.182 ( 0.000 -42.243 0.000) 42.243 10.406 ( 0.000 -26.715 0.000) 26.715 11.350 ( 0.000 -3.250 0.000) 3.250 14.513 ( 0.000 9.890 0.000) 9.890 14.949 ( 0.000 9.614 0.000) 9.614 ======================= Grid point 89 (39/77) ======================= q-point: ( 0.12 -0.12 0.21) 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.135 ( 2.838 21.625 0.000) 21.810 2.164 ( 10.938 18.869 0.000) 21.810 2.636 ( -1.812 -10.234 -0.000) 10.393 2.762 ( 9.893 9.860 -0.000) 13.967 3.119 ( 8.293 -0.572 -0.000) 8.313 3.293 ( 0.731 8.523 0.000) 8.555 3.321 ( -2.201 -3.142 -0.000) 3.836 3.372 ( 2.475 -1.469 -0.000) 2.878 3.451 ( 1.707 -3.019 -0.000) 3.468 3.489 ( 8.113 -6.863 -0.000) 10.627 3.706 ( -1.019 24.317 0.000) 24.338 3.993 ( -0.724 -4.081 -0.000) 4.145 4.264 ( -7.630 3.923 0.000) 8.579 4.359 ( -9.537 -6.717 0.000) 11.665 4.608 ( -11.964 2.037 0.000) 12.137 4.661 ( -6.460 5.662 0.000) 8.590 4.800 ( -0.684 1.646 0.000) 1.782 4.979 ( 0.527 0.699 0.000) 0.876 5.057 ( 15.295 3.066 -0.000) 15.599 5.240 ( 9.916 6.295 -0.000) 11.745 5.351 ( -7.376 2.074 0.000) 7.662 5.595 ( 10.903 9.445 -0.000) 14.426 5.832 ( 7.588 7.696 0.000) 10.807 5.913 ( 12.156 9.688 -0.000) 15.544 6.386 ( -1.174 2.567 0.000) 2.823 6.451 ( 3.663 14.073 0.000) 14.542 7.576 ( -0.912 21.333 0.000) 21.353 7.753 ( -2.770 -9.971 -0.000) 10.349 8.498 ( -2.412 4.542 0.000) 5.143 8.954 ( -1.647 -27.209 -0.000) 27.259 10.629 ( -4.255 -17.051 -0.000) 17.573 11.314 ( -2.334 -1.529 0.000) 2.790 11.960 ( -31.251 -3.191 0.000) 31.414 11.971 ( -27.019 -1.909 0.000) 27.086 13.996 ( 19.092 -7.954 -0.000) 20.682 14.376 ( 15.334 1.303 -0.000) 15.390 ======================= Grid point 90 (40/77) ======================= q-point: ( 0.12 -0.62 0.21) 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.345 ( 10.395 -1.136 -1.042) 10.508 2.642 ( -0.682 -17.524 -1.273) 17.584 2.820 ( -3.518 3.971 -2.431) 5.835 2.912 ( -1.112 -3.319 1.562) 3.833 3.012 ( 0.589 -6.709 -2.648) 7.237 3.360 ( 1.460 -3.530 3.839) 5.416 3.403 ( 0.643 -2.187 -0.340) 2.305 3.440 ( 5.410 -11.345 -0.433) 12.576 3.613 ( -0.702 4.060 1.742) 4.473 3.637 ( -2.332 2.267 -0.603) 3.308 3.681 ( -1.186 -1.369 -8.213) 8.411 3.774 ( 0.857 -0.820 8.352) 8.436 3.954 ( -1.597 4.237 -4.383) 6.302 3.992 ( -0.610 3.980 2.570) 4.777 4.370 ( 1.056 -2.358 0.869) 2.726 4.476 ( 0.774 16.640 -1.121) 16.695 4.694 ( -3.514 0.124 0.900) 3.630 4.972 ( -4.366 -4.382 5.238) 8.106 5.692 ( -0.319 2.322 -1.900) 3.017 5.976 ( -3.531 9.285 1.379) 10.029 6.311 ( 1.939 -1.365 -4.832) 5.383 6.533 ( -9.254 19.677 0.296) 21.746 6.661 ( -7.703 13.245 -1.878) 15.437 6.754 ( -11.676 9.556 -0.311) 15.091 6.828 ( -5.239 14.226 0.853) 15.185 7.161 ( 4.161 -0.226 3.807) 5.644 7.261 ( -1.909 13.776 -0.612) 13.921 7.662 ( -6.118 -6.881 1.496) 9.328 8.137 ( -0.041 -7.704 -0.016) 7.704 8.490 ( 12.596 -5.601 -4.639) 14.545 9.391 ( 17.042 -27.870 0.328) 32.670 9.448 ( 10.138 -35.238 0.019) 36.667 10.092 ( 1.887 -8.082 4.267) 9.332 11.309 ( 1.341 -2.277 -1.578) 3.078 14.659 ( 0.726 3.150 -0.525) 3.275 15.085 ( -0.748 4.163 0.160) 4.233 ======================= Grid point 91 (41/77) ======================= q-point: ( 0.12 -0.12 0.29) 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.397 ( -2.418 -6.623 -0.000) 7.051 2.576 ( 3.129 14.742 0.000) 15.071 2.750 ( 10.062 14.123 0.000) 17.340 3.002 ( 3.322 -3.002 -0.000) 4.477 3.210 ( -1.208 -2.264 -0.000) 2.566 3.273 ( 2.617 -3.588 -0.000) 4.441 3.347 ( 7.453 2.490 -0.000) 7.858 3.492 ( 7.731 2.769 -0.000) 8.212 3.506 ( 8.194 -7.776 -0.000) 11.297 3.663 ( 2.322 9.553 0.000) 9.831 3.862 ( -5.370 2.659 0.000) 5.992 3.924 ( 0.749 -0.562 -0.000) 0.936 4.020 ( -7.215 -5.357 0.000) 8.986 4.235 ( -18.731 -0.317 0.000) 18.734 4.353 ( -23.992 -0.914 0.000) 24.010 4.366 ( -3.622 5.766 0.000) 6.809 4.801 ( 0.546 -1.049 -0.000) 1.182 5.234 ( 20.397 0.198 -0.000) 20.398 5.238 ( -4.390 0.671 0.000) 4.441 5.416 ( 10.455 1.357 -0.000) 10.542 5.736 ( 22.020 9.357 -0.000) 23.926 5.990 ( 7.328 5.632 -0.000) 9.242 6.172 ( 16.159 3.232 -0.000) 16.479 6.307 ( 14.399 2.390 -0.000) 14.596 6.401 ( -3.134 4.807 0.000) 5.739 6.779 ( 4.306 9.657 0.000) 10.574 7.461 ( -5.003 -10.129 -0.000) 11.297 7.886 ( -3.774 11.946 0.000) 12.528 8.487 ( -2.495 -13.212 -0.000) 13.445 8.525 ( -5.865 5.433 0.000) 7.994 10.191 ( -7.823 -13.974 -0.000) 16.014 11.027 ( -31.018 -2.853 0.000) 31.149 11.149 ( -37.879 -3.472 0.000) 38.038 11.436 ( -11.605 0.356 0.000) 11.611 14.262 ( 16.871 -3.454 -0.000) 17.221 14.703 ( 14.979 -0.529 -0.000) 14.988 ======================= Grid point 93 (42/77) ======================= q-point: ( 0.12 -0.12 0.38) 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.282 ( -2.678 1.333 0.000) 2.991 2.842 ( 0.842 6.516 0.000) 6.570 2.914 ( 2.291 -7.226 -0.000) 7.580 3.013 ( -12.297 0.894 0.000) 12.330 3.104 ( -1.514 5.298 0.000) 5.510 3.294 ( 4.783 -2.927 -0.000) 5.608 3.449 ( 5.472 -5.107 -0.000) 7.485 3.591 ( 3.757 1.827 -0.000) 4.177 3.616 ( -0.377 1.996 0.000) 2.031 3.707 ( -15.507 0.190 0.000) 15.508 3.787 ( -22.711 1.767 0.000) 22.779 3.851 ( 0.477 -0.961 -0.000) 1.073 3.890 ( 0.738 -1.820 -0.000) 1.964 3.996 ( 11.513 -4.303 -0.000) 12.291 4.061 ( 4.938 5.609 0.000) 7.473 4.356 ( -3.915 0.743 0.000) 3.985 4.773 ( 0.191 -1.850 -0.000) 1.860 5.116 ( -4.537 -4.083 0.000) 6.104 5.614 ( 5.999 1.535 -0.000) 6.192 5.697 ( 20.957 0.256 -0.000) 20.958 6.166 ( 12.491 -4.778 -0.000) 13.374 6.365 ( 22.631 2.664 -0.000) 22.787 6.420 ( 3.454 1.516 -0.000) 3.772 6.603 ( 9.477 5.882 -0.000) 11.154 6.622 ( 16.421 -1.305 -0.000) 16.473 7.013 ( 6.971 1.618 -0.000) 7.156 7.184 ( -5.387 -4.161 0.000) 6.807 7.855 ( -4.990 -4.918 0.000) 7.006 8.366 ( -4.994 8.257 0.000) 9.650 8.436 ( -8.860 -0.358 0.000) 8.868 9.734 ( -18.417 -3.639 0.000) 18.773 10.182 ( -42.242 -0.008 0.000) 42.242 10.407 ( -26.635 -1.710 0.000) 26.690 11.350 ( -3.235 1.694 0.000) 3.652 14.513 ( 9.890 0.585 -0.000) 9.907 14.949 ( 9.613 -0.152 -0.000) 9.615 ======================= Grid point 96 (43/77) ======================= q-point: (-0.88 -0.13 0.46) 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.358 ( -2.283 10.667 0.000) 10.909 2.678 ( -16.710 0.305 0.000) 16.713 2.827 ( -2.182 1.232 0.000) 2.505 2.908 ( 3.874 -6.167 -0.000) 7.283 3.062 ( -9.928 4.467 0.000) 10.887 3.286 ( -0.155 -3.192 -0.000) 3.196 3.422 ( -1.182 0.222 0.000) 1.203 3.446 ( -10.745 6.084 0.000) 12.348 3.570 ( 0.352 0.149 -0.000) 0.383 3.642 ( -1.715 2.402 0.000) 2.952 3.650 ( 3.089 -2.235 -0.000) 3.813 3.868 ( 0.494 -1.141 -0.000) 1.243 3.945 ( 4.453 0.150 -0.000) 4.456 4.061 ( 0.233 -5.491 -0.000) 5.496 4.226 ( 2.323 1.943 -0.000) 3.029 4.493 ( 14.532 3.420 -0.000) 14.929 4.754 ( 1.162 -1.332 -0.000) 1.768 4.865 ( -4.284 -11.771 -0.000) 12.526 5.722 ( 1.836 1.045 -0.000) 2.113 5.952 ( 7.808 -3.664 -0.000) 8.625 6.383 ( 4.366 4.188 -0.000) 6.050 6.537 ( 17.145 -9.412 -0.000) 19.559 6.667 ( 15.320 -7.759 -0.000) 17.173 6.790 ( 6.784 -9.103 -0.000) 11.352 6.804 ( 10.717 -7.793 -0.000) 13.250 7.103 ( 0.882 2.255 0.000) 2.421 7.271 ( 14.591 -2.095 -0.000) 14.741 7.619 ( -5.873 -3.435 0.000) 6.804 8.174 ( -9.192 -3.403 0.000) 9.802 8.537 ( -5.832 16.411 0.000) 17.416 9.386 ( -26.700 17.166 0.000) 31.742 9.447 ( -35.251 9.994 0.000) 36.640 10.030 ( -7.632 -1.302 0.000) 7.742 11.332 ( -2.784 2.402 0.000) 3.677 14.667 ( 2.978 1.088 -0.000) 3.171 15.082 ( 4.187 -0.838 -0.000) 4.270 ======================= Grid point 105 (44/77) ======================= q-point: ( 0.12 0.38 -0.29) 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.405 ( 8.790 -18.342 14.752) 25.126 1.449 ( 16.044 -19.018 10.037) 26.829 2.150 ( 11.712 -12.334 -10.768) 20.130 2.275 ( 8.079 -22.196 -12.421) 26.687 2.565 ( 11.697 -27.825 15.798) 34.068 3.017 ( -1.124 -2.985 5.853) 6.665 3.211 ( 5.988 -2.333 5.700) 8.590 3.529 ( 1.726 3.763 -1.044) 4.270 3.634 ( -1.419 0.614 3.059) 3.427 3.683 ( 1.877 5.817 1.473) 6.288 3.836 ( 5.817 3.393 -9.518) 11.659 4.002 ( -4.235 -1.377 -6.700) 8.045 4.132 ( -3.667 4.439 -4.467) 7.288 4.262 ( -3.919 -8.090 -6.390) 11.029 4.336 ( -2.175 -2.616 -6.065) 6.954 4.579 ( 1.452 -2.462 -0.003) 2.858 4.601 ( 2.781 -2.762 -5.713) 6.928 4.674 ( -3.009 -5.625 -2.289) 6.777 4.875 ( -0.878 -3.815 0.623) 3.964 5.050 ( 2.552 -1.037 1.201) 3.005 5.218 ( 0.676 -6.797 -0.862) 6.885 5.290 ( 6.800 -1.206 5.462) 8.805 5.505 ( 5.389 -3.933 -0.785) 6.718 5.572 ( 3.612 -7.096 1.462) 8.095 5.885 ( 11.475 -11.480 -0.332) 16.235 6.107 ( 4.603 -16.809 3.865) 17.851 6.922 ( 5.190 -14.805 2.873) 15.949 8.120 ( -3.538 7.652 0.872) 8.475 8.341 ( -0.453 -0.295 -6.129) 6.152 10.364 ( -9.972 32.417 6.749) 34.581 10.941 ( -5.241 17.494 -17.112) 25.027 11.796 ( -4.132 12.598 8.905) 15.971 12.084 ( -20.729 3.187 1.109) 21.002 12.118 ( -21.183 4.424 0.237) 21.641 14.079 ( 16.581 -13.553 2.963) 21.619 14.268 ( 12.157 -1.989 0.139) 12.320 ======================= Grid point 108 (45/77) ======================= 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 134 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.038 ( -19.905 -0.000 0.000) 19.905 2.109 ( -22.982 -0.000 0.000) 22.982 2.647 ( -11.094 -0.000 0.000) 11.094 2.664 ( 10.463 0.000 -0.000) 10.463 3.022 ( 0.415 0.000 -0.000) 0.415 3.284 ( -12.532 -0.000 0.000) 12.532 3.345 ( 6.553 0.000 -0.000) 6.553 3.367 ( 3.168 0.000 -0.000) 3.168 3.379 ( 6.309 0.000 -0.000) 6.309 3.433 ( 3.724 0.000 -0.000) 3.724 3.719 ( -29.032 -0.000 0.000) 29.032 4.000 ( 3.928 0.000 -0.000) 3.928 4.325 ( 7.118 0.000 -0.000) 7.118 4.529 ( -3.348 -0.000 0.000) 3.348 4.677 ( -3.607 -0.000 0.000) 3.607 4.735 ( -4.034 -0.000 0.000) 4.034 4.794 ( -1.981 -0.000 0.000) 1.981 4.877 ( -1.021 -0.000 0.000) 1.021 5.106 ( -4.734 -0.000 0.000) 4.734 5.116 ( -12.048 -0.000 0.000) 12.048 5.399 ( 0.997 0.000 -0.000) 0.997 5.477 ( 2.502 0.000 -0.000) 2.502 5.737 ( -12.349 -0.000 0.000) 12.349 5.763 ( -9.909 -0.000 0.000) 9.909 6.399 ( -2.977 -0.000 0.000) 2.977 6.415 ( -15.546 -0.000 0.000) 15.546 7.586 ( -22.180 -0.000 0.000) 22.180 7.781 ( 9.923 0.000 -0.000) 9.923 8.523 ( -5.006 -0.000 0.000) 5.006 8.971 ( 27.739 0.000 -0.000) 27.739 10.674 ( 17.478 0.000 -0.000) 17.478 11.335 ( 1.117 0.000 -0.000) 1.117 12.286 ( 1.238 0.000 -0.000) 1.238 12.345 ( 1.183 0.000 -0.000) 1.183 13.739 ( 9.732 0.000 -0.000) 9.732 14.186 ( -1.153 -0.000 0.000) 1.153 ======================= Grid point 109 (46/77) ======================= q-point: ( 0.17 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.234 ( 22.509 -0.000 9.719) 24.517 1.330 ( 19.657 -0.000 17.216) 26.130 2.024 ( 11.930 0.000 -10.067) 15.610 2.181 ( 28.286 0.000 -8.775) 29.616 2.443 ( 29.777 -0.000 13.766) 32.806 3.088 ( 3.244 -0.000 6.054) 6.869 3.091 ( -0.238 -0.000 4.814) 4.820 3.506 ( -2.523 0.000 -2.471) 3.532 3.609 ( -3.871 -0.000 1.194) 4.051 3.683 ( -1.964 -0.000 2.437) 3.130 3.785 ( -2.021 0.000 -7.388) 7.660 4.046 ( 0.565 0.000 -9.798) 9.814 4.212 ( -3.571 0.000 -8.991) 9.674 4.296 ( 6.248 0.000 -8.235) 10.336 4.349 ( 4.327 0.000 -1.600) 4.614 4.515 ( 4.004 0.000 -7.286) 8.313 4.541 ( 2.711 -0.000 1.079) 2.918 4.736 ( 7.579 -0.000 2.891) 8.111 4.957 ( 2.258 0.000 0.048) 2.259 5.037 ( 4.535 -0.000 0.738) 4.595 5.163 ( -2.143 -0.000 4.638) 5.109 5.251 ( 8.971 0.000 0.112) 8.972 5.436 ( -0.600 -0.000 0.015) 0.600 5.547 ( -1.075 0.000 -0.080) 1.078 5.731 ( 17.718 0.000 -0.616) 17.728 6.060 ( 20.225 -0.000 3.942) 20.606 6.865 ( 18.386 -0.000 1.069) 18.417 8.156 ( -8.135 -0.000 1.300) 8.238 8.346 ( 0.753 0.000 -5.807) 5.855 10.465 ( -37.107 -0.000 6.812) 37.727 10.994 ( -20.061 0.000 -16.574) 26.022 11.842 ( -12.926 -0.000 9.243) 15.891 12.341 ( -1.196 -0.000 -0.008) 1.196 12.398 ( -1.150 -0.000 0.007) 1.150 13.859 ( 15.444 -0.000 3.157) 15.763 14.099 ( 0.990 -0.000 0.964) 1.382 ======================= Grid point 117 (47/77) ======================= q-point: ( 0.17 -0.67 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.233 ( 0.000 -1.882 0.000) 1.882 2.650 ( 0.000 -18.167 -0.000) 18.167 2.825 ( 0.000 -6.166 0.000) 6.166 2.954 ( 0.000 1.309 -0.000) 1.309 3.006 ( 0.000 -8.974 0.000) 8.974 3.333 ( 0.000 -14.478 0.000) 14.478 3.382 ( 0.000 0.280 0.000) 0.280 3.409 ( 0.000 -3.235 0.000) 3.235 3.619 ( 0.000 4.900 -0.000) 4.900 3.661 ( 0.000 3.005 0.000) 3.005 3.719 ( 0.000 -1.741 0.000) 1.741 3.743 ( -0.000 -1.575 -0.000) 1.575 3.983 ( -0.000 6.522 -0.000) 6.522 3.988 ( 0.000 4.384 0.000) 4.384 4.358 ( 0.000 -2.479 0.000) 2.479 4.467 ( 0.000 17.918 0.000) 17.918 4.721 ( 0.000 -0.657 -0.000) 0.657 5.031 ( 0.000 -4.350 -0.000) 4.350 5.692 ( 0.000 2.120 0.000) 2.120 6.013 ( 0.000 10.317 -0.000) 10.317 6.289 ( 0.000 -2.919 0.000) 2.919 6.644 ( -0.000 23.516 0.000) 23.516 6.734 ( 0.000 9.857 0.000) 9.857 6.854 ( 0.000 12.737 -0.000) 12.737 6.919 ( 0.000 9.243 -0.000) 9.243 7.108 ( 0.000 3.098 0.000) 3.098 7.252 ( 0.000 16.253 0.000) 16.253 7.770 ( 0.000 -8.640 0.000) 8.640 8.111 ( 0.000 -5.575 -0.000) 5.575 8.360 ( 0.000 -8.634 0.000) 8.634 9.204 ( 0.000 -29.530 0.000) 29.530 9.351 ( 0.000 -37.851 0.000) 37.851 10.073 ( 0.000 -8.635 0.000) 8.635 11.295 ( 0.000 -2.203 0.000) 2.203 14.649 ( 0.000 3.871 0.000) 3.871 15.090 ( 0.000 4.464 0.000) 4.464 ======================= Grid point 119 (48/77) ======================= q-point: ( 0.17 -0.17 0.25) 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.450 ( -2.477 -5.315 -0.000) 5.864 2.528 ( 10.111 15.213 0.000) 18.267 2.536 ( 0.808 16.770 0.000) 16.789 2.911 ( 5.035 3.544 -0.000) 6.157 3.083 ( 8.237 -3.808 -0.000) 9.075 3.228 ( 1.805 -5.787 -0.000) 6.062 3.276 ( 1.556 -1.921 -0.000) 2.472 3.322 ( 6.946 -2.348 -0.000) 7.332 3.367 ( 4.328 -4.248 -0.000) 6.065 3.623 ( 1.585 11.274 0.000) 11.385 3.925 ( -0.487 -2.493 -0.000) 2.540 3.979 ( -4.612 -2.060 0.000) 5.052 4.226 ( -8.975 0.516 0.000) 8.990 4.430 ( -8.393 9.626 0.000) 12.771 4.656 ( -16.340 2.798 0.000) 16.578 4.764 ( -0.596 2.996 0.000) 3.054 4.815 ( -8.422 0.755 0.000) 8.455 4.966 ( -3.532 -1.737 0.000) 3.936 5.097 ( 15.783 1.030 -0.000) 15.816 5.353 ( -0.914 -0.113 0.000) 0.921 5.380 ( 10.121 5.526 -0.000) 11.531 5.773 ( 17.667 7.138 -0.000) 19.054 5.925 ( 4.524 0.440 -0.000) 4.545 6.020 ( 12.591 0.421 -0.000) 12.598 6.454 ( -1.866 5.382 0.000) 5.697 6.725 ( 1.471 12.125 0.000) 12.214 7.542 ( -2.756 -10.307 -0.000) 10.669 7.943 ( -1.827 11.976 0.000) 12.114 8.530 ( -1.557 -11.968 -0.000) 12.069 8.617 ( -3.095 6.048 0.000) 6.794 10.306 ( -3.725 -14.299 -0.000) 14.776 11.302 ( -3.364 0.313 0.000) 3.378 11.906 ( -33.585 -1.941 0.000) 33.641 11.939 ( -27.727 -1.060 0.000) 27.747 13.858 ( 21.160 -4.890 -0.000) 21.718 14.371 ( 15.786 -1.048 -0.000) 15.821 ======================= Grid point 120 (49/77) ======================= q-point: ( 0.17 -0.67 0.25) 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.329 ( 5.700 -5.700 4.275) 9.124 2.332 ( 6.191 -6.191 -5.732) 10.465 2.735 ( 7.292 -7.292 1.344) 10.399 2.818 ( 9.003 -9.003 -0.771) 12.756 2.970 ( -5.338 5.338 -4.478) 8.777 3.210 ( 6.368 -6.368 4.326) 9.990 3.381 ( -1.521 1.521 -3.177) 3.837 3.420 ( -0.391 0.391 1.974) 2.050 3.662 ( -0.219 0.219 -9.286) 9.291 3.687 ( -2.334 2.334 -2.124) 3.925 3.695 ( -2.601 2.601 3.834) 5.313 3.743 ( 1.913 -1.913 8.981) 9.379 4.035 ( -3.468 3.468 -5.578) 7.428 4.070 ( -2.731 2.731 5.128) 6.420 4.325 ( 1.829 -1.829 0.975) 2.765 4.695 ( -1.234 1.234 1.518) 2.313 4.754 ( -7.008 7.008 -7.760) 12.587 4.912 ( -0.027 0.027 7.968) 7.968 5.713 ( -0.074 0.074 -1.081) 1.086 6.111 ( -4.444 4.444 3.104) 7.010 6.261 ( 2.379 -2.379 -5.587) 6.522 6.801 ( -4.376 4.376 -3.350) 7.037 6.890 ( -12.880 12.880 -0.721) 18.229 6.929 ( -3.290 3.290 2.830) 5.446 7.111 ( -10.405 10.405 3.137) 15.046 7.206 ( -8.276 8.276 0.886) 11.738 7.543 ( -8.984 8.984 -1.032) 12.748 7.546 ( 2.488 -2.488 0.887) 3.629 7.987 ( 5.514 -5.514 0.523) 7.815 8.355 ( 8.375 -8.375 -3.218) 12.274 8.867 ( 19.403 -19.403 0.048) 27.439 8.881 ( 19.877 -19.877 -0.057) 28.110 9.989 ( 2.889 -2.889 2.426) 4.752 11.273 ( 1.230 -1.230 -0.797) 1.914 14.690 ( -0.402 0.402 -0.277) 0.632 15.136 ( -1.223 1.223 0.101) 1.732 ======================= Grid point 121 (50/77) ======================= q-point: ( 0.17 -0.17 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.342 ( -3.188 1.631 0.000) 3.581 2.790 ( 3.162 2.400 -0.000) 3.970 2.896 ( 0.229 -4.140 -0.000) 4.146 3.002 ( 5.587 8.412 0.000) 10.098 3.153 ( 7.434 -1.635 -0.000) 7.612 3.207 ( 3.611 -2.097 -0.000) 4.176 3.310 ( 4.796 -7.878 -0.000) 9.223 3.437 ( 9.641 2.433 -0.000) 9.944 3.551 ( 7.141 2.943 -0.000) 7.723 3.803 ( 0.607 -8.030 -0.000) 8.053 3.820 ( -0.483 5.355 0.000) 5.377 3.945 ( -12.207 -0.621 0.000) 12.223 3.950 ( 4.703 3.024 -0.000) 5.591 4.231 ( -21.152 0.421 0.000) 21.157 4.340 ( -26.615 -0.556 0.000) 26.621 4.487 ( -8.880 4.522 0.000) 9.965 4.763 ( 0.512 -2.738 -0.000) 2.786 5.204 ( -3.529 -4.213 -0.000) 5.496 5.229 ( 21.793 -0.672 -0.000) 21.803 5.436 ( 11.522 0.528 -0.000) 11.534 5.878 ( 22.714 3.491 -0.000) 22.980 5.967 ( 7.217 -6.019 -0.000) 9.398 6.207 ( 15.361 -0.532 -0.000) 15.370 6.282 ( 16.593 -3.156 -0.000) 16.891 6.568 ( -2.542 10.154 0.000) 10.467 6.925 ( 2.454 2.087 -0.000) 3.222 7.293 ( -4.920 -4.101 0.000) 6.405 7.937 ( -3.083 -5.157 -0.000) 6.008 8.466 ( -4.555 9.545 0.000) 10.576 8.590 ( -6.173 -0.483 0.000) 6.192 9.967 ( -6.865 -7.044 -0.000) 9.836 11.001 ( -33.581 0.346 0.000) 33.582 11.113 ( -38.876 0.061 0.000) 38.876 11.457 ( -10.327 1.769 0.000) 10.477 14.233 ( 17.497 0.810 -0.000) 17.516 14.693 ( 15.284 -0.151 -0.000) 15.285 ======================= Grid point 124 (51/77) ======================= q-point: (-0.83 -0.17 0.42) 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.399 ( -2.024 9.243 0.000) 9.462 2.739 ( 6.008 -9.884 -0.000) 11.567 2.913 ( 0.636 -0.324 -0.000) 0.714 3.007 ( -12.714 -1.697 0.000) 12.827 3.124 ( 2.943 -3.223 -0.000) 4.364 3.230 ( 2.159 -2.140 -0.000) 3.040 3.382 ( 5.642 -1.115 -0.000) 5.751 3.616 ( -0.661 -1.028 -0.000) 1.222 3.659 ( 0.327 1.917 0.000) 1.945 3.718 ( -11.262 0.151 0.000) 11.263 3.793 ( -14.984 1.409 0.000) 15.050 3.824 ( 11.007 -0.413 -0.000) 11.014 3.886 ( -6.833 2.323 0.000) 7.217 3.991 ( 0.289 2.116 0.000) 2.136 4.166 ( 3.329 4.021 0.000) 5.220 4.359 ( -3.484 -0.359 0.000) 3.502 4.717 ( 2.243 -3.653 -0.000) 4.287 4.963 ( -4.955 -10.673 -0.000) 11.767 5.639 ( 6.687 0.725 -0.000) 6.726 5.687 ( 20.044 -1.296 -0.000) 20.086 6.037 ( 15.994 -7.512 -0.000) 17.670 6.278 ( 21.442 -10.083 -0.000) 23.694 6.386 ( 8.728 -4.034 -0.000) 9.615 6.582 ( 14.603 -3.448 -0.000) 15.004 6.689 ( -0.295 0.788 0.000) 0.842 6.929 ( 9.143 -6.286 -0.000) 11.096 7.229 ( -4.575 4.571 0.000) 6.467 7.732 ( -4.978 -4.679 0.000) 6.832 8.351 ( -7.839 -6.808 0.000) 10.382 8.650 ( -5.335 17.714 0.000) 18.500 9.794 ( -10.621 8.559 0.000) 13.641 10.239 ( -40.827 5.716 0.000) 41.225 10.406 ( -30.806 1.935 0.000) 30.867 11.398 ( -3.744 3.010 0.000) 4.804 14.551 ( 8.841 2.827 -0.000) 9.282 14.948 ( 9.246 -0.159 -0.000) 9.247 ======================= Grid point 127 (52/77) ======================= q-point: ( 0.17 0.83 -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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.587 ( -6.623 6.623 0.000) 9.367 2.707 ( 9.544 -9.544 -0.000) 13.497 2.714 ( -6.767 6.767 0.000) 9.570 2.885 ( 0.016 -0.016 -0.000) 0.023 3.132 ( -0.991 0.991 0.000) 1.401 3.224 ( 1.598 -1.598 -0.000) 2.259 3.404 ( 1.862 -1.862 -0.000) 2.633 3.593 ( 2.726 -2.726 -0.000) 3.855 3.604 ( -3.654 3.654 0.000) 5.168 3.639 ( -12.061 12.061 0.000) 17.057 3.679 ( -1.006 1.006 0.000) 1.423 3.854 ( -0.030 0.030 0.000) 0.042 3.973 ( 0.721 -0.721 -0.000) 1.020 3.975 ( -0.653 0.653 0.000) 0.924 4.241 ( 0.502 -0.502 -0.000) 0.709 4.514 ( 7.743 -7.743 -0.000) 10.951 4.639 ( 2.768 -2.768 -0.000) 3.915 4.708 ( 3.186 -3.186 -0.000) 4.506 5.720 ( 1.714 -1.714 -0.000) 2.424 5.848 ( 6.788 -6.788 -0.000) 9.600 6.249 ( 16.635 -16.635 -0.000) 23.525 6.393 ( 17.079 -17.079 -0.000) 24.154 6.506 ( -3.339 3.339 0.000) 4.723 6.546 ( 13.209 -13.209 -0.000) 18.681 6.625 ( 7.872 -7.872 -0.000) 11.132 7.098 ( 12.688 -12.688 -0.000) 17.944 7.193 ( -4.378 4.378 0.000) 6.192 7.624 ( -2.976 2.976 0.000) 4.209 8.156 ( -1.930 1.930 0.000) 2.730 8.848 ( -12.681 12.681 0.000) 17.933 9.798 ( -24.798 24.798 0.000) 35.070 9.849 ( -25.649 25.649 0.000) 36.273 10.027 ( -2.463 2.463 0.000) 3.483 11.392 ( -3.450 3.450 0.000) 4.879 14.675 ( 0.848 -0.848 -0.000) 1.199 15.044 ( 3.321 -3.321 -0.000) 4.697 ======================= Grid point 136 (53/77) ======================= q-point: ( 0.17 0.33 -0.25) 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( 18.094 -18.094 12.590) 28.518 1.079 ( 13.649 -13.649 19.755) 27.619 1.731 ( 22.167 -22.167 10.426) 33.037 1.954 ( 9.500 -9.500 -11.915) 17.958 2.110 ( 15.686 -15.686 4.519) 22.639 3.015 ( -2.209 2.209 3.237) 4.498 3.159 ( 3.008 -3.008 5.660) 7.081 3.592 ( -0.062 0.062 0.736) 0.741 3.595 ( 0.895 -0.895 -2.942) 3.203 3.737 ( 1.638 -1.638 2.304) 3.268 3.756 ( 5.897 -5.897 -26.951) 28.212 3.944 ( 4.595 -4.595 -8.084) 10.372 4.204 ( -2.874 2.874 -4.808) 6.295 4.214 ( -1.648 1.648 -1.763) 2.922 4.385 ( -5.065 5.065 -0.663) 7.194 4.522 ( 3.612 -3.612 -3.231) 6.044 4.559 ( 3.131 -3.131 -2.510) 5.090 4.636 ( -3.823 3.823 1.277) 5.556 4.863 ( -3.160 3.160 0.624) 4.513 5.039 ( 0.446 -0.446 4.434) 4.478 5.082 ( 5.060 -5.060 -0.905) 7.212 5.277 ( 0.892 -0.892 5.586) 5.726 5.409 ( 5.933 -5.933 0.955) 8.445 5.463 ( 1.825 -1.825 -0.448) 2.619 5.696 ( 7.849 -7.849 0.009) 11.100 5.795 ( 12.326 -12.326 2.859) 17.665 6.598 ( 16.558 -16.558 -6.374) 24.269 8.247 ( -4.166 4.166 1.243) 6.021 8.336 ( -0.153 0.153 -4.566) 4.571 10.965 ( -24.499 24.499 8.159) 35.595 11.294 ( -15.318 15.318 -9.862) 23.802 12.064 ( -9.990 9.990 9.219) 16.870 12.182 ( -8.997 8.997 -0.034) 12.724 12.243 ( -8.806 8.806 0.037) 12.453 13.702 ( 21.720 -21.720 5.586) 31.221 14.156 ( 9.187 -9.187 -5.827) 14.239 ======================= Grid point 137 (54/77) ======================= q-point: ( 0.21 -0.21 -0.21) 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.408 ( -16.105 -0.000 0.000) 16.105 2.483 ( 6.040 0.000 -0.000) 6.040 2.532 ( -17.272 -0.000 0.000) 17.272 2.846 ( -7.723 -0.000 0.000) 7.723 2.989 ( 3.355 0.000 -0.000) 3.355 3.203 ( 6.764 0.000 -0.000) 6.764 3.253 ( 5.695 0.000 -0.000) 5.695 3.258 ( 4.715 0.000 -0.000) 4.715 3.325 ( 1.625 0.000 -0.000) 1.625 3.606 ( -11.666 -0.000 0.000) 11.666 3.932 ( 2.645 0.000 -0.000) 2.645 4.027 ( 7.117 0.000 -0.000) 7.117 4.319 ( -14.814 -0.000 0.000) 14.814 4.588 ( -2.363 -0.000 0.000) 2.363 4.734 ( -1.712 -0.000 0.000) 1.712 4.805 ( 1.062 0.000 -0.000) 1.062 4.822 ( -4.683 -0.000 0.000) 4.683 4.909 ( -1.601 -0.000 0.000) 1.601 5.205 ( -4.707 -0.000 0.000) 4.707 5.339 ( -8.742 -0.000 0.000) 8.742 5.381 ( 0.639 0.000 -0.000) 0.639 5.418 ( 3.202 0.000 -0.000) 3.202 5.866 ( -0.242 -0.000 0.000) 0.242 5.887 ( -1.501 -0.000 0.000) 1.501 6.474 ( -5.637 -0.000 0.000) 5.637 6.710 ( -12.788 -0.000 0.000) 12.788 7.570 ( 10.316 0.000 -0.000) 10.316 7.962 ( -11.903 -0.000 0.000) 11.903 8.547 ( 11.427 0.000 -0.000) 11.427 8.649 ( -6.233 -0.000 0.000) 6.233 10.344 ( 14.578 0.000 -0.000) 14.578 11.330 ( -0.677 -0.000 0.000) 0.677 12.265 ( 0.724 0.000 -0.000) 0.724 12.325 ( 0.691 0.000 -0.000) 0.691 13.569 ( 6.054 0.000 -0.000) 6.054 14.176 ( 1.351 0.000 -0.000) 1.351 ======================= Grid point 138 (55/77) ======================= q-point: ( 0.21 0.29 -0.21) 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( 19.080 -0.000 15.450) 24.551 0.933 ( 21.220 -0.000 20.200) 29.298 1.509 ( 28.630 -0.000 26.324) 38.893 1.820 ( 7.426 0.000 -11.325) 13.542 1.962 ( 18.701 0.000 -3.982) 19.120 3.075 ( -1.223 -0.000 3.491) 3.699 3.094 ( -0.081 -0.000 5.435) 5.435 3.544 ( -1.215 0.000 -3.108) 3.337 3.632 ( 4.440 0.000 -1.197) 4.598 3.668 ( -1.903 -0.000 1.590) 2.480 3.687 ( 7.394 0.000 -29.184) 30.106 3.926 ( 14.335 0.000 -9.125) 16.993 4.209 ( -2.941 0.000 -4.244) 5.163 4.279 ( 2.414 0.000 -2.259) 3.306 4.420 ( -7.412 -0.000 -0.259) 7.416 4.491 ( -0.792 0.000 -4.527) 4.596 4.495 ( 1.632 -0.000 1.341) 2.113 4.705 ( -7.570 -0.000 0.588) 7.593 4.924 ( 1.010 -0.000 0.189) 1.028 5.009 ( 2.241 -0.000 2.104) 3.074 5.057 ( 3.083 -0.000 2.080) 3.719 5.279 ( -7.020 -0.000 8.724) 11.198 5.368 ( 17.469 0.000 -0.774) 17.486 5.445 ( -0.304 0.000 -0.055) 0.309 5.563 ( -0.516 0.000 -0.063) 0.519 5.659 ( 17.387 -0.000 2.264) 17.533 6.377 ( 31.878 0.000 -8.716) 33.048 8.280 ( -1.947 -0.000 0.341) 1.977 8.349 ( -2.771 0.000 -2.227) 3.555 11.243 ( -37.751 -0.000 4.844) 38.061 11.475 ( -28.610 0.000 -2.628) 28.731 12.141 ( -15.823 -0.000 6.574) 17.134 12.360 ( -0.683 -0.000 -0.010) 0.683 12.417 ( -0.657 -0.000 0.009) 0.657 13.380 ( 31.945 -0.000 4.943) 32.325 14.004 ( 9.091 0.000 -6.324) 11.074 ======================= Grid point 148 (56/77) ======================= q-point: ( 0.21 -0.71 0.21) 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.207 ( 0.000 -0.681 0.000) 0.681 2.329 ( 0.000 -11.902 -0.000) 11.902 2.650 ( 0.000 -9.029 0.000) 9.029 2.717 ( 0.000 -11.504 0.000) 11.504 3.050 ( 0.000 3.096 0.000) 3.096 3.126 ( -0.000 -4.810 -0.000) 4.810 3.410 ( 0.000 1.346 0.000) 1.346 3.415 ( -0.000 1.154 -0.000) 1.154 3.679 ( 0.000 -1.723 0.000) 1.723 3.695 ( -0.000 1.002 -0.000) 1.002 3.722 ( 0.000 2.518 -0.000) 2.518 3.726 ( 0.000 1.086 0.000) 1.086 4.079 ( -0.000 4.184 -0.000) 4.184 4.093 ( 0.000 3.852 0.000) 3.852 4.304 ( -0.000 -2.711 0.000) 2.711 4.710 ( -0.000 -0.368 0.000) 0.368 4.788 ( 0.000 12.218 0.000) 12.218 4.954 ( -0.000 -2.947 -0.000) 2.947 5.711 ( 0.000 -0.028 0.000) 0.028 6.161 ( 0.000 4.657 -0.000) 4.657 6.232 ( -0.000 -2.181 0.000) 2.181 6.858 ( 0.000 3.487 0.000) 3.487 6.913 ( -0.000 -1.128 -0.000) 1.128 7.112 ( -0.000 12.225 -0.000) 12.225 7.133 ( 0.000 19.283 0.000) 19.283 7.348 ( 0.000 14.880 0.000) 14.880 7.562 ( 0.000 -1.660 0.000) 1.660 7.605 ( 0.000 5.954 0.000) 5.954 7.947 ( 0.000 -10.462 0.000) 10.462 8.219 ( 0.000 -5.134 0.000) 5.134 8.659 ( 0.000 -21.639 0.000) 21.639 8.683 ( 0.000 -25.849 0.000) 25.849 9.960 ( 0.000 -3.205 0.000) 3.205 11.260 ( 0.000 -1.194 0.000) 1.194 14.692 ( 0.000 0.805 0.000) 0.805 15.147 ( 0.000 1.398 0.000) 1.398 ======================= Grid point 150 (57/77) ======================= q-point: ( 0.21 -0.21 0.29) 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.408 ( -2.989 1.994 0.000) 3.593 2.736 ( 1.897 -0.749 -0.000) 2.040 2.808 ( 12.543 9.152 -0.000) 15.527 2.891 ( 0.270 -4.040 -0.000) 4.049 2.957 ( 5.879 -5.997 -0.000) 8.398 3.153 ( 1.534 0.710 -0.000) 1.690 3.244 ( 2.736 -1.536 -0.000) 3.138 3.303 ( 3.675 -2.573 -0.000) 4.486 3.363 ( 9.427 6.148 -0.000) 11.255 3.802 ( -0.071 -10.336 -0.000) 10.336 3.825 ( 1.046 8.518 0.000) 8.582 3.891 ( 0.234 -0.872 -0.000) 0.903 4.264 ( -16.945 0.939 0.000) 16.971 4.585 ( -11.154 3.672 0.000) 11.743 4.714 ( -1.744 -6.155 -0.000) 6.397 4.745 ( -15.708 5.580 0.000) 16.670 4.873 ( 7.738 1.057 -0.000) 7.810 4.920 ( -19.325 -0.969 0.000) 19.350 5.101 ( 15.298 -0.618 -0.000) 15.310 5.306 ( -2.045 -3.800 -0.000) 4.315 5.490 ( 14.991 3.705 -0.000) 15.442 5.814 ( 14.273 -5.521 -0.000) 15.303 5.897 ( 8.405 -0.207 -0.000) 8.407 5.958 ( 14.357 -5.213 -0.000) 15.274 6.620 ( -2.021 10.018 0.000) 10.220 6.893 ( 0.888 2.063 0.000) 2.246 7.374 ( -2.803 -4.025 -0.000) 4.905 7.984 ( -1.490 -4.985 -0.000) 5.203 8.542 ( -2.703 10.194 0.000) 10.546 8.687 ( -3.192 -0.645 0.000) 3.256 10.065 ( -3.022 -8.621 -0.000) 9.135 11.328 ( -4.244 2.271 0.000) 4.813 11.888 ( -34.318 0.273 0.000) 34.319 11.930 ( -27.620 0.172 0.000) 27.620 13.817 ( 21.680 1.163 -0.000) 21.711 14.355 ( 16.067 -0.154 -0.000) 16.068 ======================= Grid point 153 (58/77) ======================= q-point: (-0.79 -0.21 0.38) 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.445 ( -2.439 6.988 0.000) 7.401 2.630 ( 4.416 -11.976 -0.000) 12.764 2.848 ( 4.938 -5.794 -0.000) 7.613 2.975 ( 10.386 -7.285 -0.000) 12.686 3.139 ( 1.253 -6.683 -0.000) 6.799 3.224 ( -0.993 3.483 0.000) 3.622 3.236 ( 6.736 4.133 -0.000) 7.903 3.506 ( 13.425 4.470 -0.000) 14.149 3.621 ( 3.408 3.858 0.000) 5.148 3.647 ( 0.690 -5.849 -0.000) 5.890 3.872 ( -1.642 0.552 0.000) 1.732 3.928 ( -13.103 -1.558 0.000) 13.196 4.043 ( 4.457 5.084 0.000) 6.761 4.256 ( -19.136 1.940 0.000) 19.234 4.312 ( -19.636 -2.711 0.000) 19.822 4.535 ( -12.174 0.244 0.000) 12.176 4.687 ( -0.790 -4.647 -0.000) 4.714 5.062 ( -4.645 -9.746 -0.000) 10.796 5.213 ( 22.420 -0.580 -0.000) 22.428 5.430 ( 14.028 -1.372 -0.000) 14.095 5.810 ( 8.187 -8.541 -0.000) 11.831 5.844 ( 19.521 -6.131 -0.000) 20.461 6.145 ( 13.729 -5.280 -0.000) 14.710 6.234 ( 18.120 -1.805 -0.000) 18.210 6.744 ( -3.599 5.385 0.000) 6.478 6.815 ( 3.225 -10.457 -0.000) 10.943 7.328 ( -4.537 4.631 0.000) 6.483 7.819 ( -3.471 -4.752 -0.000) 5.884 8.488 ( -5.499 -8.570 -0.000) 10.183 8.753 ( -4.579 17.718 0.000) 18.300 9.920 ( -3.730 2.199 0.000) 4.330 11.042 ( -33.960 3.632 0.000) 34.154 11.152 ( -39.060 3.638 0.000) 39.229 11.509 ( -9.475 3.214 0.000) 10.006 14.293 ( 16.390 4.710 -0.000) 17.053 14.699 ( 14.917 0.588 -0.000) 14.928 ======================= Grid point 156 (59/77) ======================= q-point: (-0.79 -0.21 0.46) 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.516 ( 8.710 -11.609 -0.000) 14.513 2.596 ( 2.229 7.858 0.000) 8.168 2.819 ( 6.076 -7.931 -0.000) 9.991 2.880 ( -2.220 -10.441 -0.000) 10.674 3.117 ( -0.031 4.526 0.000) 4.526 3.244 ( -3.017 3.170 0.000) 4.376 3.336 ( 4.702 -4.692 -0.000) 6.643 3.571 ( -0.503 -1.001 -0.000) 1.120 3.684 ( 0.099 0.346 0.000) 0.360 3.703 ( -5.085 -1.881 0.000) 5.422 3.851 ( -2.608 3.141 0.000) 4.082 3.903 ( 7.531 6.279 -0.000) 9.805 3.946 ( -14.164 4.426 0.000) 14.840 4.063 ( -7.153 5.154 0.000) 8.816 4.199 ( 3.822 -1.648 -0.000) 4.162 4.343 ( 0.202 -1.397 -0.000) 1.412 4.633 ( 3.758 -4.041 -0.000) 5.519 4.702 ( -4.731 -13.846 -0.000) 14.632 5.629 ( 8.037 -2.317 -0.000) 8.365 5.637 ( 16.285 -3.757 -0.000) 16.713 5.862 ( 16.810 -9.882 -0.000) 19.499 6.021 ( 18.144 -13.792 -0.000) 22.791 6.255 ( 12.638 -9.180 -0.000) 15.621 6.439 ( 11.054 -10.160 -0.000) 15.014 6.628 ( -5.670 -5.228 0.000) 7.713 6.795 ( 14.168 -7.803 -0.000) 16.174 7.297 ( -5.033 2.004 0.000) 5.417 7.704 ( -4.321 1.864 0.000) 4.706 8.227 ( -4.216 -4.081 0.000) 5.868 9.051 ( -7.800 20.535 0.000) 21.966 10.013 ( -1.100 10.752 0.000) 10.808 10.428 ( -35.135 13.252 0.000) 37.551 10.520 ( -34.355 10.576 0.000) 35.946 11.472 ( -4.378 4.184 0.000) 6.056 14.608 ( 6.309 2.077 -0.000) 6.642 14.930 ( 8.162 -2.040 -0.000) 8.413 ======================= Grid point 167 (60/77) ======================= q-point: ( 0.25 -0.25 -0.25) 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 134 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.445 ( -2.557 -0.000 0.000) 2.557 2.656 ( -4.649 -0.000 0.000) 4.649 2.716 ( 1.681 0.000 -0.000) 1.681 2.887 ( 5.575 0.000 -0.000) 5.575 2.898 ( 2.058 0.000 -0.000) 2.058 3.142 ( -2.743 -0.000 0.000) 2.743 3.213 ( -0.251 -0.000 0.000) 0.251 3.248 ( -7.696 -0.000 0.000) 7.696 3.267 ( 4.736 0.000 -0.000) 4.736 3.803 ( 11.276 0.000 -0.000) 11.276 3.807 ( -7.291 -0.000 0.000) 7.291 3.899 ( -0.119 -0.000 0.000) 0.119 4.555 ( -5.216 -0.000 0.000) 5.216 4.625 ( -1.312 -0.000 0.000) 1.312 4.737 ( 6.072 0.000 -0.000) 6.072 4.739 ( 1.354 0.000 -0.000) 1.354 4.902 ( -0.354 -0.000 0.000) 0.354 4.967 ( -6.364 -0.000 0.000) 6.364 5.273 ( -0.248 -0.000 0.000) 0.248 5.366 ( 0.268 0.000 -0.000) 0.268 5.376 ( -0.142 -0.000 0.000) 0.142 5.430 ( 0.529 0.000 -0.000) 0.529 5.776 ( 7.935 0.000 -0.000) 7.935 5.842 ( 4.587 0.000 -0.000) 4.587 6.641 ( -10.034 -0.000 0.000) 10.034 6.885 ( -2.024 -0.000 0.000) 2.024 7.403 ( 3.991 0.000 -0.000) 3.991 7.999 ( 4.876 0.000 -0.000) 4.876 8.571 ( -10.398 -0.000 0.000) 10.398 8.719 ( 0.718 0.000 -0.000) 0.718 10.095 ( 9.135 0.000 -0.000) 9.135 11.363 ( -2.576 -0.000 0.000) 2.576 12.258 ( 0.001 0.000 -0.000) 0.001 12.318 ( -0.000 -0.000 0.000) 0.000 13.519 ( -1.576 -0.000 0.000) 1.576 14.157 ( 0.162 0.000 -0.000) 0.162 ======================= Grid point 168 (61/77) ======================= q-point: ( 0.25 0.25 -0.25) 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 49 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( -0.000 -0.000 21.956) 21.956 0.563 ( -0.000 -0.000 21.956) 21.956 1.234 ( -0.000 -0.000 50.559) 50.559 1.741 ( 0.000 0.000 -11.853) 11.853 1.741 ( 0.000 0.000 -11.853) 11.853 3.095 ( -0.000 -0.000 5.643) 5.643 3.095 ( -0.000 -0.000 5.643) 5.643 3.556 ( 0.000 0.000 -3.328) 3.328 3.556 ( 0.000 0.000 -3.328) 3.328 3.614 ( 0.000 0.000 -36.441) 36.441 3.688 ( -0.000 -0.000 1.737) 1.737 3.688 ( -0.000 -0.000 1.737) 1.737 4.254 ( 0.000 0.000 -2.458) 2.458 4.254 ( 0.000 0.000 -2.458) 2.458 4.478 ( -0.000 -0.000 1.371) 1.371 4.478 ( -0.000 -0.000 1.371) 1.371 4.506 ( 0.000 0.000 -7.718) 7.718 4.914 ( -0.000 -0.000 0.254) 0.254 4.914 ( -0.000 -0.000 0.254) 0.254 4.942 ( 0.000 0.000 -0.224) 0.224 5.082 ( -0.000 -0.000 5.714) 5.714 5.095 ( -0.000 -0.000 0.202) 0.202 5.448 ( 0.000 0.000 -0.081) 0.081 5.448 ( 0.000 0.000 -0.081) 0.081 5.568 ( 0.000 0.000 -0.057) 0.057 5.568 ( 0.000 0.000 -0.057) 0.057 5.690 ( -0.000 -0.000 16.696) 16.696 8.279 ( -0.000 -0.000 0.493) 0.493 8.401 ( 0.000 0.000 -0.694) 0.694 11.622 ( 0.000 0.000 -13.197) 13.197 12.367 ( 0.000 0.000 -0.011) 0.011 12.367 ( 0.000 0.000 -0.011) 0.011 12.423 ( -0.000 -0.000 0.010) 0.010 12.423 ( -0.000 -0.000 0.010) 0.010 12.511 ( -0.000 -0.000 14.731) 14.731 13.830 ( 0.000 0.000 -3.211) 3.211 ======================= Grid point 180 (62/77) ======================= q-point: (-0.75 0.25 0.25) 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 49 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.201 ( -0.000 -0.000 -6.698) 6.698 2.201 ( -0.000 -0.000 6.698) 6.698 2.545 ( 0.000 0.000 0.000) 0.000 2.591 ( 0.000 0.000 0.000) 0.000 3.084 ( 0.000 0.000 -5.948) 5.948 3.084 ( 0.000 0.000 5.948) 5.948 3.427 ( -0.000 -0.000 -4.923) 4.923 3.427 ( 0.000 0.000 4.923) 4.923 3.660 ( 0.000 0.000 0.000) 0.000 3.693 ( 0.000 0.000 -0.000) 0.000 3.750 ( 0.000 0.000 -3.463) 3.463 3.750 ( 0.000 0.000 3.463) 3.463 4.133 ( -0.000 -0.000 -7.815) 7.815 4.133 ( -0.000 -0.000 7.815) 7.815 4.266 ( 0.000 0.000 0.000) 0.000 4.706 ( 0.000 0.000 -0.000) 0.000 4.921 ( -0.000 -0.000 -9.595) 9.595 4.921 ( -0.000 -0.000 9.595) 9.595 5.707 ( 0.000 0.000 0.000) 0.000 6.209 ( 0.000 0.000 -4.208) 4.208 6.209 ( 0.000 0.000 4.208) 4.208 6.893 ( 0.000 0.000 -2.946) 2.946 6.893 ( 0.000 0.000 2.946) 2.946 7.330 ( 0.000 0.000 -0.000) 0.000 7.379 ( 0.000 0.000 -2.424) 2.424 7.379 ( 0.000 0.000 2.424) 2.424 7.578 ( -0.000 -0.000 0.000) 0.000 7.761 ( -0.000 -0.000 -1.097) 1.097 7.761 ( -0.000 -0.000 1.097) 1.097 8.142 ( -0.000 -0.000 0.000) 0.000 8.400 ( -0.000 -0.000 0.000) 0.000 8.410 ( -0.000 -0.000 0.000) 0.000 9.928 ( 0.000 0.000 0.000) 0.000 11.248 ( -0.000 -0.000 0.000) 0.000 14.698 ( -0.000 -0.000 0.000) 0.000 15.159 ( -0.000 -0.000 -0.000) 0.000 ======================= Grid point 184 (63/77) ======================= q-point: (-0.75 -0.25 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.495 ( -2.209 2.919 0.000) 3.661 2.562 ( 2.233 -12.777 -0.000) 12.970 2.711 ( 12.721 -8.029 -0.000) 15.043 2.744 ( 4.523 -10.094 -0.000) 11.061 3.045 ( 4.624 5.380 0.000) 7.094 3.157 ( 2.511 -5.413 -0.000) 5.967 3.243 ( -0.375 5.521 0.000) 5.534 3.315 ( 5.533 4.029 -0.000) 6.844 3.535 ( 4.068 9.704 0.000) 10.522 3.622 ( 1.247 -7.145 -0.000) 7.253 3.880 ( 1.626 -0.306 -0.000) 1.655 3.974 ( 0.438 5.605 0.000) 5.622 4.247 ( -16.639 -2.831 0.000) 16.879 4.529 ( -1.898 -11.693 -0.000) 11.846 4.614 ( -13.906 0.171 0.000) 13.908 4.790 ( 5.748 -6.233 -0.000) 8.479 4.806 ( -11.304 -0.924 0.000) 11.342 4.968 ( -13.091 2.777 0.000) 13.383 5.071 ( 11.097 -2.549 -0.000) 11.386 5.203 ( -3.471 -5.864 -0.000) 6.814 5.500 ( 14.357 -2.725 -0.000) 14.613 5.656 ( 8.478 -8.151 -0.000) 11.760 5.856 ( 12.815 -4.270 -0.000) 13.508 5.864 ( 17.745 -3.305 -0.000) 18.050 6.771 ( 1.258 -11.881 -0.000) 11.948 6.808 ( -2.301 6.492 0.000) 6.888 7.402 ( -2.600 4.240 0.000) 4.973 7.873 ( -1.781 -4.583 -0.000) 4.917 8.574 ( -2.825 -9.549 -0.000) 9.958 8.829 ( -2.714 17.590 0.000) 17.798 9.975 ( -1.747 -0.087 0.000) 1.749 11.396 ( -4.911 4.372 0.000) 6.575 11.916 ( -33.276 2.305 0.000) 33.355 11.947 ( -26.675 1.423 0.000) 26.713 13.902 ( 20.313 6.669 -0.000) 21.380 14.369 ( 15.752 1.273 -0.000) 15.803 ======================= Grid point 187 (64/77) ======================= q-point: (-0.75 -0.25 0.42) 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.362 ( 6.110 -13.796 -0.000) 15.088 2.520 ( 5.923 -2.618 -0.000) 6.476 2.666 ( 8.253 -11.027 -0.000) 13.774 2.771 ( 8.963 -11.393 -0.000) 14.496 3.135 ( -0.092 7.725 0.000) 7.725 3.230 ( 5.260 -4.192 -0.000) 6.726 3.310 ( -2.767 4.575 0.000) 5.346 3.542 ( 3.901 -2.350 -0.000) 4.554 3.661 ( 12.078 7.615 -0.000) 14.278 3.691 ( -1.084 2.284 0.000) 2.528 3.875 ( -11.917 -3.594 0.000) 12.447 3.881 ( -1.013 1.036 0.000) 1.449 4.082 ( 6.618 -4.858 -0.000) 8.210 4.238 ( -10.315 -2.175 0.000) 10.541 4.306 ( -14.855 2.690 0.000) 15.097 4.508 ( -12.575 -2.379 0.000) 12.798 4.594 ( -1.810 -3.628 -0.000) 4.055 4.809 ( -6.124 -14.649 -0.000) 15.877 5.214 ( 20.166 0.656 -0.000) 20.177 5.363 ( 17.000 -5.615 -0.000) 17.903 5.632 ( 7.963 -8.918 -0.000) 11.956 5.698 ( 13.509 -6.671 -0.000) 15.066 6.001 ( 12.594 -8.521 -0.000) 15.206 6.155 ( 16.213 -6.826 -0.000) 17.592 6.579 ( 7.040 -11.704 -0.000) 13.658 6.734 ( -4.532 -6.600 -0.000) 8.006 7.388 ( -3.724 0.145 0.000) 3.727 7.787 ( -3.568 2.100 0.000) 4.141 8.309 ( -3.576 -7.256 -0.000) 8.090 9.184 ( -5.320 24.067 0.000) 24.648 10.036 ( -1.077 8.576 0.000) 8.644 11.151 ( -32.071 7.050 0.000) 32.837 11.259 ( -36.951 6.798 0.000) 37.571 11.588 ( -8.827 4.552 0.000) 9.931 14.402 ( 13.913 5.157 -0.000) 14.838 14.703 ( 13.860 -0.633 -0.000) 13.874 ======================= Grid point 190 (65/77) ======================= q-point: ( 0.25 0.75 -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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.280 ( 10.993 -10.993 -0.000) 15.546 2.623 ( 11.656 -11.656 -0.000) 16.484 2.630 ( 9.976 -9.976 -0.000) 14.108 2.666 ( 3.676 -3.676 -0.000) 5.199 3.205 ( 6.836 -6.836 -0.000) 9.668 3.272 ( -8.051 8.051 0.000) 11.386 3.331 ( -4.712 4.712 0.000) 6.663 3.605 ( -2.861 2.861 0.000) 4.046 3.642 ( 2.143 -2.143 -0.000) 3.031 3.677 ( 0.646 -0.646 -0.000) 0.914 3.898 ( -1.724 1.724 0.000) 2.439 4.016 ( -1.781 1.781 0.000) 2.519 4.078 ( 9.865 -9.865 -0.000) 13.951 4.081 ( -8.127 8.127 0.000) 11.493 4.191 ( -4.359 4.359 0.000) 6.165 4.287 ( -0.125 0.125 0.000) 0.176 4.492 ( 3.932 -3.932 -0.000) 5.560 4.574 ( 1.668 -1.668 -0.000) 2.360 5.499 ( 11.568 -11.568 -0.000) 16.360 5.524 ( 8.448 -8.448 -0.000) 11.948 5.615 ( 13.435 -13.435 -0.000) 19.000 5.769 ( 9.669 -9.669 -0.000) 13.674 6.028 ( 11.553 -11.553 -0.000) 16.339 6.200 ( 12.391 -12.391 -0.000) 17.523 6.545 ( 2.246 -2.246 -0.000) 3.176 6.591 ( 11.652 -11.652 -0.000) 16.479 7.321 ( -0.513 0.513 0.000) 0.726 7.782 ( -4.964 4.964 0.000) 7.021 8.195 ( -0.516 0.516 0.000) 0.730 9.439 ( -16.345 16.345 0.000) 23.115 10.176 ( -5.276 5.276 0.000) 7.462 10.801 ( -23.262 23.262 0.000) 32.898 10.873 ( -23.478 23.478 0.000) 33.203 11.568 ( -5.189 5.189 0.000) 7.339 14.607 ( 2.843 -2.843 -0.000) 4.021 14.846 ( 6.517 -6.517 -0.000) 9.217 ======================= Grid point 199 (66/77) ======================= q-point: ( 0.29 0.71 -0.29) 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.517 ( 13.384 0.000 -0.000) 13.384 2.539 ( 12.865 0.000 -0.000) 12.865 2.569 ( -8.064 -0.000 0.000) 8.064 2.692 ( 11.837 0.000 -0.000) 11.837 2.995 ( -6.612 -0.000 0.000) 6.612 3.128 ( 7.651 0.000 -0.000) 7.651 3.242 ( -5.376 -0.000 0.000) 5.376 3.261 ( -4.434 -0.000 0.000) 4.434 3.490 ( -13.176 -0.000 0.000) 13.176 3.608 ( 7.830 0.000 -0.000) 7.830 3.854 ( 0.198 0.000 -0.000) 0.198 3.983 ( -5.157 -0.000 0.000) 5.157 4.540 ( 6.179 0.000 -0.000) 6.179 4.542 ( 12.878 0.000 -0.000) 12.878 4.641 ( -0.231 -0.000 0.000) 0.231 4.680 ( 4.320 0.000 -0.000) 4.320 4.853 ( 4.744 0.000 -0.000) 4.744 5.093 ( -4.537 -0.000 0.000) 4.537 5.209 ( 4.771 0.000 -0.000) 4.771 5.339 ( 6.901 0.000 -0.000) 6.901 5.386 ( -0.785 -0.000 0.000) 0.785 5.413 ( -3.188 -0.000 0.000) 3.188 5.583 ( 10.309 0.000 -0.000) 10.309 5.729 ( 6.534 0.000 -0.000) 6.534 6.759 ( 12.300 0.000 -0.000) 12.300 6.832 ( -6.753 -0.000 0.000) 6.753 7.430 ( -4.056 -0.000 0.000) 4.056 7.891 ( 4.500 0.000 -0.000) 4.500 8.603 ( 9.875 0.000 -0.000) 9.875 8.858 ( -17.546 -0.000 0.000) 17.546 9.993 ( 0.749 0.000 -0.000) 0.749 11.436 ( -4.622 -0.000 0.000) 4.622 12.265 ( -0.722 -0.000 0.000) 0.722 12.325 ( -0.692 -0.000 0.000) 0.692 13.628 ( -8.405 -0.000 0.000) 8.405 14.174 ( -1.661 -0.000 0.000) 1.661 ======================= Grid point 219 (67/77) ======================= q-point: (-0.71 -0.29 0.38) 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.271 ( 2.813 -15.105 -0.000) 15.365 2.330 ( 10.905 -14.873 -0.000) 18.442 2.505 ( 6.811 -12.922 -0.000) 14.607 2.641 ( 3.083 -6.520 -0.000) 7.212 3.123 ( 0.831 9.319 0.000) 9.356 3.135 ( 3.662 0.400 -0.000) 3.684 3.342 ( -0.395 4.275 0.000) 4.293 3.435 ( 5.037 4.978 -0.000) 7.081 3.498 ( 4.161 -3.586 -0.000) 5.493 3.719 ( -0.905 7.107 0.000) 7.165 3.875 ( 2.071 -0.171 -0.000) 2.078 3.982 ( 1.138 -8.600 -0.000) 8.675 4.134 ( -12.438 -8.563 0.000) 15.101 4.309 ( 0.738 -5.561 -0.000) 5.610 4.605 ( -12.121 -1.431 0.000) 12.205 4.650 ( 3.244 -7.121 -0.000) 7.825 4.710 ( -3.232 -7.017 -0.000) 7.726 4.958 ( -2.559 -8.888 -0.000) 9.249 5.014 ( -5.505 1.792 0.000) 5.790 5.101 ( -3.280 -4.157 -0.000) 5.295 5.424 ( 14.043 -3.495 -0.000) 14.472 5.501 ( 5.175 -7.094 -0.000) 8.781 5.736 ( 12.789 -6.889 -0.000) 14.527 5.802 ( 17.945 -3.429 -0.000) 18.270 6.483 ( 2.791 -15.420 -0.000) 15.671 6.807 ( -2.492 -7.556 -0.000) 7.957 7.446 ( -1.889 -1.646 0.000) 2.506 7.845 ( -1.971 2.652 0.000) 3.304 8.367 ( -1.959 -8.756 -0.000) 8.972 9.269 ( -2.931 25.354 0.000) 25.523 10.055 ( -0.717 7.786 0.000) 7.819 11.508 ( -5.415 6.593 0.000) 8.532 11.974 ( -30.764 3.246 0.000) 30.935 11.986 ( -24.951 2.343 0.000) 25.061 14.061 ( 17.834 7.905 -0.000) 19.508 14.392 ( 14.921 0.565 -0.000) 14.932 ======================= Grid point 222 (68/77) ======================= q-point: (-0.71 -0.29 0.46) 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.083 ( 7.981 -13.112 -0.000) 15.350 2.329 ( 16.064 -13.950 -0.000) 21.276 2.423 ( 10.125 -12.358 -0.000) 15.976 2.547 ( 7.928 -11.204 -0.000) 13.726 3.103 ( 2.552 -7.250 -0.000) 7.686 3.369 ( -1.469 9.404 0.000) 9.518 3.409 ( -2.141 5.043 0.000) 5.479 3.522 ( 5.632 3.192 -0.000) 6.474 3.687 ( -2.397 -3.743 -0.000) 4.445 3.758 ( -4.039 -4.396 -0.000) 5.970 3.834 ( 12.571 -15.277 -0.000) 19.784 3.858 ( 9.045 8.064 -0.000) 12.117 3.925 ( -0.867 2.917 0.000) 3.043 4.237 ( -5.768 0.180 0.000) 5.770 4.323 ( -10.771 -4.650 0.000) 11.732 4.468 ( -8.153 -1.102 0.000) 8.228 4.515 ( -8.431 -9.361 -0.000) 12.598 4.553 ( 0.475 -0.628 -0.000) 0.788 5.199 ( 15.355 -9.853 -0.000) 18.244 5.230 ( 15.429 0.529 -0.000) 15.439 5.437 ( 5.765 -10.223 -0.000) 11.736 5.593 ( 9.087 -3.953 -0.000) 9.909 5.809 ( 10.201 -9.768 -0.000) 14.123 5.955 ( 11.427 -11.891 -0.000) 16.492 6.350 ( 11.244 -10.805 -0.000) 15.594 6.527 ( -0.053 -11.769 -0.000) 11.769 7.319 ( 0.619 -6.506 -0.000) 6.536 7.885 ( -4.734 6.512 0.000) 8.050 8.225 ( -1.912 -1.225 0.000) 2.271 9.704 ( -9.691 25.615 0.000) 27.387 10.254 ( -2.745 12.334 0.000) 12.636 11.339 ( -26.657 11.720 0.000) 29.120 11.434 ( -30.151 10.613 0.000) 31.964 11.694 ( -8.299 5.725 0.000) 10.082 14.470 ( 10.812 0.620 -0.000) 10.830 14.654 ( 12.247 -4.621 -0.000) 13.090 ======================= Grid point 231 (69/77) ======================= q-point: ( 0.33 0.67 -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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 134 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.197 ( 17.361 0.000 -0.000) 17.361 2.244 ( 15.361 0.000 -0.000) 15.361 2.426 ( 13.929 0.000 -0.000) 13.929 2.615 ( 7.436 0.000 -0.000) 7.436 3.092 ( -3.108 -0.000 0.000) 3.108 3.116 ( -10.152 -0.000 0.000) 10.152 3.342 ( -4.320 -0.000 0.000) 4.320 3.383 ( -6.881 -0.000 0.000) 6.881 3.457 ( 7.680 0.000 -0.000) 7.680 3.720 ( -6.556 -0.000 0.000) 6.556 3.849 ( -0.523 -0.000 0.000) 0.523 3.990 ( 7.691 0.000 -0.000) 7.691 4.295 ( 6.303 0.000 -0.000) 6.303 4.311 ( 15.614 0.000 -0.000) 15.614 4.571 ( 6.056 0.000 -0.000) 6.056 4.634 ( 0.942 0.000 -0.000) 0.942 4.723 ( 7.643 0.000 -0.000) 7.643 5.107 ( 4.876 0.000 -0.000) 4.876 5.139 ( 0.663 0.000 -0.000) 0.663 5.191 ( 7.038 0.000 -0.000) 7.038 5.366 ( 10.175 0.000 -0.000) 10.175 5.404 ( -0.941 -0.000 0.000) 0.941 5.473 ( -2.542 -0.000 0.000) 2.542 5.573 ( 8.533 0.000 -0.000) 8.533 6.455 ( 16.536 0.000 -0.000) 16.536 6.833 ( 7.892 0.000 -0.000) 7.892 7.465 ( 2.404 0.000 -0.000) 2.404 7.865 ( -2.907 -0.000 0.000) 2.907 8.387 ( 9.191 0.000 -0.000) 9.191 9.300 ( -25.679 -0.000 0.000) 25.679 10.062 ( -7.547 -0.000 0.000) 7.547 11.553 ( -6.855 -0.000 0.000) 6.855 12.286 ( -1.235 -0.000 0.000) 1.235 12.345 ( -1.185 -0.000 0.000) 1.185 13.825 ( -9.730 -0.000 0.000) 9.730 14.208 ( -1.140 -0.000 0.000) 1.140 ======================= Grid point 255 (70/77) ======================= q-point: (-0.67 -0.33 0.42) 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.964 ( 3.501 -14.389 -0.000) 14.809 1.992 ( 15.019 -17.504 -0.000) 23.064 2.228 ( 8.261 -13.831 -0.000) 16.111 2.400 ( 5.469 -15.649 -0.000) 16.577 3.100 ( -1.799 -4.193 -0.000) 4.563 3.335 ( 4.606 -2.534 -0.000) 5.257 3.418 ( 0.419 2.346 0.000) 2.383 3.442 ( 1.379 12.569 0.000) 12.644 3.587 ( 9.153 -21.819 -0.000) 23.662 3.604 ( 7.951 6.664 -0.000) 10.375 3.798 ( -5.751 -1.590 0.000) 5.967 3.920 ( -4.726 -9.820 -0.000) 10.898 3.937 ( -0.623 4.583 0.000) 4.625 4.286 ( 0.210 -0.683 -0.000) 0.714 4.484 ( -3.716 -10.648 -0.000) 11.277 4.521 ( 4.209 -4.734 -0.000) 6.334 4.620 ( -6.166 -2.135 0.000) 6.525 4.761 ( -10.349 -8.168 0.000) 13.185 4.998 ( -0.942 -5.906 -0.000) 5.981 5.044 ( 1.378 1.215 -0.000) 1.837 5.357 ( 1.585 -7.189 -0.000) 7.362 5.378 ( 11.296 -1.127 -0.000) 11.352 5.596 ( 10.515 -6.274 -0.000) 12.245 5.716 ( 12.435 -4.927 -0.000) 13.376 6.163 ( 6.353 -15.384 -0.000) 16.644 6.535 ( -0.477 -17.207 -0.000) 17.213 7.302 ( 0.910 -12.313 -0.000) 12.346 7.964 ( -2.794 7.895 0.000) 8.374 8.260 ( -1.358 -1.837 -0.000) 2.284 9.847 ( -4.508 30.377 0.000) 30.710 10.296 ( -1.364 15.951 0.000) 16.010 11.668 ( -5.810 9.172 0.000) 10.857 12.040 ( -22.385 2.932 0.000) 22.576 12.044 ( -27.088 3.514 0.000) 27.315 14.183 ( 15.645 2.925 -0.000) 15.916 14.371 ( 13.843 -3.051 -0.000) 14.175 ======================= Grid point 258 (71/77) ======================= q-point: ( 0.33 0.67 -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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.845 ( 9.655 -9.655 -0.000) 13.655 2.008 ( 17.138 -17.138 -0.000) 24.237 2.174 ( 11.724 -11.724 -0.000) 16.581 2.275 ( 15.144 -15.144 -0.000) 21.416 2.980 ( 3.603 -3.603 -0.000) 5.095 3.388 ( 3.263 -3.263 -0.000) 4.615 3.400 ( 18.815 -18.815 -0.000) 26.608 3.508 ( -3.295 3.295 0.000) 4.660 3.595 ( 5.073 -5.073 -0.000) 7.175 3.685 ( 1.874 -1.874 -0.000) 2.650 3.735 ( -5.831 5.831 0.000) 8.247 3.985 ( -2.741 2.741 0.000) 3.876 4.017 ( 2.421 -2.421 -0.000) 3.424 4.129 ( -0.420 0.420 0.000) 0.594 4.229 ( 0.651 -0.651 -0.000) 0.921 4.460 ( -3.591 3.591 0.000) 5.079 4.541 ( 1.345 -1.345 -0.000) 1.902 4.542 ( -4.937 4.937 0.000) 6.982 4.991 ( 9.537 -9.537 -0.000) 13.488 5.200 ( 6.494 -6.494 -0.000) 9.184 5.248 ( 4.443 -4.443 -0.000) 6.283 5.509 ( 5.215 -5.215 -0.000) 7.374 5.627 ( 7.680 -7.680 -0.000) 10.861 5.719 ( 9.716 -9.716 -0.000) 13.741 6.126 ( 11.353 -11.353 -0.000) 16.055 6.306 ( 9.156 -9.156 -0.000) 12.949 7.148 ( 9.485 -9.485 -0.000) 13.413 8.023 ( -6.436 6.436 0.000) 9.102 8.232 ( -1.272 1.272 0.000) 1.798 10.177 ( -19.470 19.470 0.000) 27.535 10.513 ( -12.058 12.058 0.000) 17.052 11.640 ( -17.251 17.251 0.000) 24.397 11.712 ( -17.042 17.042 0.000) 24.102 11.824 ( -7.426 7.426 0.000) 10.502 14.396 ( 8.379 -8.379 -0.000) 11.850 14.503 ( 10.215 -10.215 -0.000) 14.446 ======================= Grid point 264 (72/77) ======================= q-point: ( 0.38 0.62 -0.38) 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.818 ( 19.475 0.000 -0.000) 19.475 1.933 ( 14.526 0.000 -0.000) 14.526 2.131 ( 14.701 0.000 -0.000) 14.701 2.342 ( 17.420 0.000 -0.000) 17.420 3.138 ( -1.639 -0.000 0.000) 1.639 3.262 ( 10.287 0.000 -0.000) 10.287 3.417 ( -3.031 -0.000 0.000) 3.031 3.434 ( -15.014 -0.000 0.000) 15.014 3.481 ( 24.767 0.000 -0.000) 24.767 3.519 ( -6.066 -0.000 0.000) 6.066 3.865 ( 2.717 0.000 -0.000) 2.717 3.957 ( -6.421 -0.000 0.000) 6.421 3.973 ( 14.009 0.000 -0.000) 14.009 4.279 ( -1.256 -0.000 0.000) 1.256 4.443 ( 6.223 0.000 -0.000) 6.223 4.534 ( 11.265 0.000 -0.000) 11.265 4.603 ( 2.041 0.000 -0.000) 2.041 4.992 ( 12.070 0.000 -0.000) 12.070 5.018 ( 3.714 0.000 -0.000) 3.714 5.070 ( 4.286 0.000 -0.000) 4.286 5.265 ( -0.017 -0.000 0.000) 0.017 5.388 ( 9.434 0.000 -0.000) 9.434 5.422 ( -0.787 -0.000 0.000) 0.787 5.517 ( -1.756 -0.000 0.000) 1.756 6.099 ( 18.082 0.000 -0.000) 18.082 6.540 ( 18.890 0.000 -0.000) 18.890 7.291 ( 14.576 0.000 -0.000) 14.576 7.993 ( -8.448 -0.000 0.000) 8.448 8.275 ( 1.988 0.000 -0.000) 1.988 9.893 ( -31.665 -0.000 0.000) 31.665 10.310 ( -17.042 -0.000 0.000) 17.042 11.719 ( -9.453 -0.000 0.000) 9.453 12.313 ( -1.402 -0.000 0.000) 1.402 12.372 ( -1.349 -0.000 0.000) 1.349 13.975 ( -3.697 -0.000 0.000) 3.697 14.199 ( 2.453 0.000 -0.000) 2.453 ======================= Grid point 292 (73/77) ======================= q-point: (-0.62 -0.38 0.46) 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.633 ( 17.979 -17.131 -0.000) 24.834 1.704 ( 3.920 -10.504 -0.000) 11.212 1.954 ( 9.361 -12.624 -0.000) 15.716 2.001 ( 9.795 -23.576 -0.000) 25.530 2.971 ( -2.411 -6.701 -0.000) 7.121 3.057 ( 12.890 -25.547 -0.000) 28.614 3.276 ( 7.247 -1.625 -0.000) 7.427 3.504 ( 2.784 3.176 0.000) 4.223 3.504 ( 2.498 -8.860 -0.000) 9.205 3.708 ( 6.818 5.111 -0.000) 8.521 3.722 ( -4.142 -5.895 -0.000) 7.205 3.951 ( -1.643 7.288 0.000) 7.470 4.034 ( -2.005 4.696 0.000) 5.106 4.231 ( -1.600 -3.575 -0.000) 3.917 4.250 ( -4.184 -6.621 -0.000) 7.832 4.470 ( 5.958 -1.094 -0.000) 6.058 4.570 ( -2.052 -2.040 0.000) 2.893 4.669 ( -7.917 -2.183 0.000) 8.213 4.885 ( -1.802 -4.160 -0.000) 4.534 5.067 ( 4.008 1.007 -0.000) 4.133 5.206 ( 1.282 -7.429 -0.000) 7.539 5.366 ( 7.236 -0.231 -0.000) 7.240 5.496 ( 5.128 -3.403 -0.000) 6.154 5.592 ( 3.445 -7.589 -0.000) 8.334 5.882 ( 12.042 -11.367 -0.000) 16.559 6.165 ( 4.568 -17.928 -0.000) 18.501 6.967 ( 7.196 -19.608 -0.000) 20.886 8.132 ( -3.944 7.958 0.000) 8.882 8.258 ( -1.076 0.890 0.000) 1.396 10.472 ( -9.220 29.458 0.000) 30.867 10.711 ( -6.799 24.543 0.000) 25.467 11.888 ( -5.454 12.429 0.000) 13.573 12.105 ( -18.747 3.353 0.000) 19.045 12.121 ( -21.192 4.249 0.000) 21.614 14.134 ( 15.661 -8.682 -0.000) 17.907 14.256 ( 12.536 -8.284 -0.000) 15.026 ======================= Grid point 298 (74/77) ======================= q-point: ( 0.42 0.58 -0.42) 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 134 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.415 ( 19.417 0.000 -0.000) 19.417 1.674 ( 10.183 0.000 -0.000) 10.183 1.840 ( 13.326 0.000 -0.000) 13.326 1.901 ( 26.357 0.000 -0.000) 26.357 2.920 ( 28.388 0.000 -0.000) 28.388 3.030 ( 10.529 0.000 -0.000) 10.529 3.164 ( -0.977 -0.000 0.000) 0.977 3.467 ( -1.840 -0.000 0.000) 1.840 3.483 ( 9.383 0.000 -0.000) 9.383 3.625 ( -4.193 -0.000 0.000) 4.193 3.774 ( 7.080 0.000 -0.000) 7.080 3.977 ( -8.713 -0.000 0.000) 8.713 4.057 ( -4.012 -0.000 0.000) 4.012 4.292 ( 7.481 0.000 -0.000) 7.481 4.317 ( -2.758 -0.000 0.000) 2.758 4.326 ( 4.964 0.000 -0.000) 4.964 4.556 ( 2.399 0.000 -0.000) 2.399 4.774 ( 8.002 0.000 -0.000) 8.002 4.958 ( 2.159 0.000 -0.000) 2.159 5.033 ( -0.582 -0.000 0.000) 0.582 5.194 ( 9.255 0.000 -0.000) 9.255 5.296 ( -2.706 -0.000 0.000) 2.706 5.436 ( -0.534 -0.000 0.000) 0.534 5.546 ( -1.092 -0.000 0.000) 1.092 5.725 ( 18.261 0.000 -0.000) 18.261 6.119 ( 21.423 0.000 -0.000) 21.423 6.889 ( 24.277 0.000 -0.000) 24.277 8.174 ( -8.611 -0.000 0.000) 8.611 8.270 ( -0.725 -0.000 0.000) 0.725 10.564 ( -32.998 -0.000 0.000) 32.998 10.781 ( -29.681 -0.000 0.000) 29.681 11.941 ( -12.200 -0.000 0.000) 12.200 12.341 ( -1.195 -0.000 0.000) 1.195 12.398 ( -1.152 -0.000 0.000) 1.152 13.918 ( 10.874 0.000 -0.000) 10.874 14.097 ( 7.553 0.000 -0.000) 7.553 ======================= Grid point 330 (75/77) ======================= q-point: ( 0.42 0.58 -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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.301 ( 16.143 -16.143 -0.000) 22.830 1.496 ( 21.262 -21.262 -0.000) 30.068 1.554 ( 3.771 -3.771 -0.000) 5.333 1.727 ( 9.162 -9.162 -0.000) 12.957 2.587 ( 18.481 -18.481 -0.000) 26.136 2.887 ( 1.221 -1.221 -0.000) 1.727 3.245 ( 2.871 -2.871 -0.000) 4.060 3.322 ( 5.921 -5.921 -0.000) 8.373 3.550 ( 1.224 -1.224 -0.000) 1.730 3.594 ( 3.087 -3.087 -0.000) 4.365 3.769 ( 2.166 -2.166 -0.000) 3.063 3.860 ( 4.965 -4.965 -0.000) 7.022 4.131 ( -3.949 3.949 0.000) 5.584 4.185 ( -0.280 0.280 0.000) 0.395 4.377 ( -7.933 7.933 0.000) 11.219 4.435 ( 2.860 -2.860 -0.000) 4.045 4.547 ( 1.509 -1.509 -0.000) 2.134 4.654 ( -2.718 2.718 0.000) 3.844 4.868 ( -2.722 2.722 0.000) 3.849 5.069 ( 4.974 -4.974 -0.000) 7.034 5.087 ( -0.570 0.570 0.000) 0.806 5.363 ( 0.052 -0.052 -0.000) 0.073 5.426 ( 6.627 -6.627 -0.000) 9.372 5.453 ( 1.030 -1.030 -0.000) 1.456 5.696 ( 7.955 -7.955 -0.000) 11.250 5.839 ( 12.849 -12.849 -0.000) 18.171 6.550 ( 18.919 -18.919 -0.000) 26.756 8.270 ( -5.111 5.111 0.000) 7.229 8.278 ( -0.763 0.763 0.000) 1.078 10.983 ( -18.668 18.668 0.000) 26.400 11.251 ( -25.081 25.081 0.000) 35.470 12.162 ( -8.336 8.336 0.000) 11.788 12.182 ( -9.014 9.014 0.000) 12.747 12.243 ( -8.787 8.787 0.000) 12.427 13.811 ( 21.849 -21.849 -0.000) 30.900 14.048 ( 10.918 -10.918 -0.000) 15.440 ======================= Grid point 333 (76/77) ======================= q-point: ( 0.46 0.54 -0.46) 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( 14.257 0.000 -0.000) 14.257 1.292 ( 30.424 0.000 -0.000) 30.424 1.537 ( 3.072 0.000 -0.000) 3.072 1.610 ( 8.422 0.000 -0.000) 8.422 2.383 ( 22.135 0.000 -0.000) 22.135 2.889 ( 2.874 0.000 -0.000) 2.874 3.179 ( -0.474 -0.000 0.000) 0.474 3.286 ( 8.398 0.000 -0.000) 8.398 3.494 ( -0.836 -0.000 0.000) 0.836 3.599 ( 8.353 0.000 -0.000) 8.353 3.689 ( -2.108 -0.000 0.000) 2.108 3.854 ( 11.931 0.000 -0.000) 11.931 4.149 ( -4.970 -0.000 0.000) 4.970 4.247 ( 2.713 0.000 -0.000) 2.713 4.375 ( -2.063 -0.000 0.000) 2.063 4.445 ( -9.331 -0.000 0.000) 9.331 4.513 ( 1.583 0.000 -0.000) 1.583 4.714 ( -5.429 -0.000 0.000) 5.429 4.927 ( 0.921 0.000 -0.000) 0.921 5.012 ( 6.158 0.000 -0.000) 6.158 5.097 ( -3.766 -0.000 0.000) 3.766 5.360 ( 14.933 0.000 -0.000) 14.933 5.395 ( -5.603 -0.000 0.000) 5.603 5.444 ( -0.267 -0.000 0.000) 0.267 5.562 ( -0.525 -0.000 0.000) 0.525 5.695 ( 18.920 0.000 -0.000) 18.920 6.328 ( 28.892 0.000 -0.000) 28.892 8.286 ( -0.610 -0.000 0.000) 0.610 8.325 ( -5.673 -0.000 0.000) 5.673 11.179 ( -24.728 -0.000 0.000) 24.728 11.541 ( -44.515 -0.000 0.000) 44.515 12.205 ( -12.684 -0.000 0.000) 12.684 12.360 ( -0.682 -0.000 0.000) 0.682 12.417 ( -0.659 -0.000 0.000) 0.659 13.473 ( 33.400 0.000 -0.000) 33.400 13.907 ( 10.005 0.000 -0.000) 10.005 ======================= Grid point 369 (77/77) ======================= 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 1.64e-04 1.64e-04 1.64e-04 5.98e-04 5.98e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( 0.000 0.000 -0.000) 0.000 0.898 ( 0.000 0.000 -0.000) 0.000 1.520 ( -0.000 -0.000 0.000) 0.000 1.520 ( -0.000 -0.000 0.000) 0.000 2.127 ( 0.000 0.000 -0.000) 0.000 2.878 ( -0.000 -0.000 0.000) 0.000 3.184 ( -0.000 -0.000 0.000) 0.000 3.184 ( -0.000 -0.000 0.000) 0.000 3.502 ( -0.000 -0.000 0.000) 0.000 3.502 ( -0.000 -0.000 0.000) 0.000 3.711 ( -0.000 -0.000 0.000) 0.000 3.711 ( -0.000 -0.000 0.000) 0.000 4.219 ( -0.000 -0.000 0.000) 0.000 4.219 ( -0.000 -0.000 0.000) 0.000 4.390 ( -0.000 -0.000 0.000) 0.000 4.496 ( -0.000 -0.000 0.000) 0.000 4.496 ( -0.000 -0.000 0.000) 0.000 4.918 ( -0.000 -0.000 0.000) 0.000 4.918 ( -0.000 -0.000 0.000) 0.000 4.939 ( -0.000 -0.000 0.000) 0.000 5.098 ( -0.000 -0.000 0.000) 0.000 5.179 ( -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 5.567 ( -0.000 -0.000 0.000) 0.000 5.567 ( -0.000 -0.000 0.000) 0.000 5.898 ( -0.000 -0.000 0.000) 0.000 8.292 ( -0.000 -0.000 0.000) 0.000 8.386 ( -0.000 -0.000 0.000) 0.000 11.454 ( -0.000 -0.000 0.000) 0.000 12.367 ( -0.000 -0.000 0.000) 0.000 12.367 ( -0.000 -0.000 0.000) 0.000 12.424 ( -0.000 -0.000 0.000) 0.000 12.424 ( -0.000 -0.000 0.000) 0.000 12.706 ( -0.000 -0.000 0.000) 0.000 13.777 ( -0.000 -0.000 0.000) 0.000 =================== 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 3/20736 10.0 1582.556 1582.556 799.175 -0.000 -0.000 0.000 3/20736 20.0 186.471 186.471 105.930 -0.000 -0.000 0.000 3/20736 30.0 60.059 60.059 27.885 -0.000 -0.000 0.000 3/20736 40.0 30.501 30.501 12.576 -0.000 -0.000 0.000 3/20736 50.0 19.531 19.531 7.567 -0.000 -0.000 0.000 3/20736 60.0 14.228 14.228 5.309 -0.000 -0.000 0.000 3/20736 70.0 11.200 11.200 4.065 -0.000 -0.000 0.000 3/20736 80.0 9.266 9.266 3.287 -0.000 -0.000 0.000 3/20736 90.0 7.930 7.930 2.757 -0.000 -0.000 0.000 3/20736 100.0 6.951 6.951 2.374 -0.000 -0.000 0.000 3/20736 110.0 6.202 6.202 2.085 -0.000 -0.000 0.000 3/20736 120.0 5.610 5.610 1.860 -0.000 -0.000 0.000 3/20736 130.0 5.127 5.127 1.679 -0.000 -0.000 0.000 3/20736 140.0 4.727 4.727 1.531 -0.000 -0.000 0.000 3/20736 150.0 4.388 4.388 1.408 -0.000 -0.000 0.000 3/20736 160.0 4.097 4.097 1.303 -0.000 -0.000 0.000 3/20736 170.0 3.843 3.843 1.213 -0.000 -0.000 0.000 3/20736 180.0 3.621 3.621 1.135 -0.000 -0.000 0.000 3/20736 190.0 3.424 3.424 1.067 -0.000 -0.000 0.000 3/20736 200.0 3.248 3.248 1.007 -0.000 -0.000 0.000 3/20736 210.0 3.090 3.090 0.954 -0.000 -0.000 0.000 3/20736 220.0 2.947 2.947 0.906 -0.000 -0.000 0.000 3/20736 230.0 2.817 2.817 0.862 -0.000 -0.000 0.000 3/20736 240.0 2.698 2.698 0.823 -0.000 -0.000 0.000 3/20736 250.0 2.589 2.589 0.787 -0.000 -0.000 0.000 3/20736 260.0 2.489 2.489 0.755 -0.000 -0.000 0.000 3/20736 270.0 2.396 2.396 0.725 -0.000 -0.000 0.000 3/20736 280.0 2.310 2.310 0.697 -0.000 -0.000 0.000 3/20736 290.0 2.230 2.230 0.671 -0.000 -0.000 0.000 3/20736 300.0 2.155 2.155 0.648 -0.000 -0.000 0.000 3/20736 310.0 2.085 2.085 0.626 -0.000 -0.000 0.000 3/20736 320.0 2.020 2.020 0.605 -0.000 -0.000 0.000 3/20736 330.0 1.959 1.959 0.586 -0.000 -0.000 0.000 3/20736 340.0 1.901 1.901 0.568 -0.000 -0.000 0.000 3/20736 350.0 1.847 1.847 0.551 -0.000 -0.000 0.000 3/20736 360.0 1.796 1.796 0.535 -0.000 -0.000 0.000 3/20736 370.0 1.747 1.747 0.520 -0.000 -0.000 0.000 3/20736 380.0 1.701 1.701 0.506 -0.000 -0.000 0.000 3/20736 390.0 1.657 1.657 0.492 -0.000 -0.000 0.000 3/20736 400.0 1.616 1.616 0.480 -0.000 -0.000 0.000 3/20736 410.0 1.577 1.577 0.467 -0.000 -0.000 0.000 3/20736 420.0 1.539 1.539 0.456 -0.000 -0.000 0.000 3/20736 430.0 1.503 1.503 0.445 -0.000 -0.000 0.000 3/20736 440.0 1.469 1.469 0.435 -0.000 -0.000 0.000 3/20736 450.0 1.437 1.437 0.425 -0.000 -0.000 0.000 3/20736 460.0 1.405 1.405 0.415 -0.000 -0.000 0.000 3/20736 470.0 1.376 1.376 0.406 -0.000 -0.000 0.000 3/20736 480.0 1.347 1.347 0.398 -0.000 -0.000 0.000 3/20736 490.0 1.320 1.320 0.389 -0.000 -0.000 0.000 3/20736 500.0 1.293 1.293 0.381 -0.000 -0.000 0.000 3/20736 510.0 1.268 1.268 0.374 -0.000 -0.000 0.000 3/20736 520.0 1.244 1.244 0.366 -0.000 -0.000 0.000 3/20736 530.0 1.220 1.220 0.359 -0.000 -0.000 0.000 3/20736 540.0 1.198 1.198 0.353 -0.000 -0.000 0.000 3/20736 550.0 1.176 1.176 0.346 -0.000 -0.000 0.000 3/20736 560.0 1.155 1.155 0.340 -0.000 -0.000 0.000 3/20736 570.0 1.135 1.135 0.334 -0.000 -0.000 0.000 3/20736 580.0 1.115 1.115 0.328 -0.000 -0.000 0.000 3/20736 590.0 1.096 1.096 0.322 -0.000 -0.000 0.000 3/20736 600.0 1.078 1.078 0.317 -0.000 -0.000 0.000 3/20736 610.0 1.060 1.060 0.311 -0.000 -0.000 0.000 3/20736 620.0 1.043 1.043 0.306 -0.000 -0.000 0.000 3/20736 630.0 1.027 1.027 0.301 -0.000 -0.000 0.000 3/20736 640.0 1.011 1.011 0.297 -0.000 -0.000 0.000 3/20736 650.0 0.995 0.995 0.292 -0.000 -0.000 0.000 3/20736 660.0 0.980 0.980 0.288 -0.000 -0.000 0.000 3/20736 670.0 0.966 0.966 0.283 -0.000 -0.000 0.000 3/20736 680.0 0.951 0.951 0.279 -0.000 -0.000 0.000 3/20736 690.0 0.938 0.938 0.275 -0.000 -0.000 0.000 3/20736 700.0 0.924 0.924 0.271 -0.000 -0.000 0.000 3/20736 710.0 0.911 0.911 0.267 -0.000 -0.000 0.000 3/20736 720.0 0.899 0.899 0.263 -0.000 -0.000 0.000 3/20736 730.0 0.886 0.886 0.260 -0.000 -0.000 0.000 3/20736 740.0 0.874 0.874 0.256 -0.000 -0.000 0.000 3/20736 750.0 0.863 0.863 0.253 -0.000 -0.000 0.000 3/20736 760.0 0.851 0.851 0.249 -0.000 -0.000 0.000 3/20736 770.0 0.840 0.840 0.246 -0.000 -0.000 0.000 3/20736 780.0 0.830 0.830 0.243 -0.000 -0.000 0.000 3/20736 790.0 0.819 0.819 0.240 -0.000 -0.000 0.000 3/20736 800.0 0.809 0.809 0.237 -0.000 -0.000 0.000 3/20736 810.0 0.799 0.799 0.234 -0.000 -0.000 0.000 3/20736 820.0 0.789 0.789 0.231 -0.000 -0.000 0.000 3/20736 830.0 0.780 0.780 0.228 -0.000 -0.000 0.000 3/20736 840.0 0.770 0.770 0.225 -0.000 -0.000 0.000 3/20736 850.0 0.761 0.761 0.223 -0.000 -0.000 0.000 3/20736 860.0 0.753 0.753 0.220 -0.000 -0.000 0.000 3/20736 870.0 0.744 0.744 0.218 -0.000 -0.000 0.000 3/20736 880.0 0.735 0.735 0.215 -0.000 -0.000 0.000 3/20736 890.0 0.727 0.727 0.213 -0.000 -0.000 0.000 3/20736 900.0 0.719 0.719 0.210 -0.000 -0.000 0.000 3/20736 910.0 0.711 0.711 0.208 -0.000 -0.000 0.000 3/20736 920.0 0.704 0.704 0.206 -0.000 -0.000 0.000 3/20736 930.0 0.696 0.696 0.204 -0.000 -0.000 0.000 3/20736 940.0 0.689 0.689 0.201 -0.000 -0.000 0.000 3/20736 950.0 0.681 0.681 0.199 -0.000 -0.000 0.000 3/20736 960.0 0.674 0.674 0.197 -0.000 -0.000 0.000 3/20736 970.0 0.667 0.667 0.195 -0.000 -0.000 0.000 3/20736 980.0 0.660 0.660 0.193 -0.000 -0.000 0.000 3/20736 990.0 0.654 0.654 0.191 -0.000 -0.000 0.000 3/20736 1000.0 0.647 0.647 0.189 -0.000 -0.000 0.000 3/20736 Thermal conductivity related properties were written into "kappa-m21224.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:25:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|