----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:47:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pmma (51) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.149136199999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.356017679999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.966598210000001 Atomic positions (fractional): *1 Br 0.56682542340168 0.50000000000000 0.36756521959825 79.904 2 Br 0.43317457659832 0.50000000000000 0.63243478040175 79.904 3 Br 0.06682542340168 0.50000000000000 0.63243478040175 79.904 4 Br 0.93317457659832 0.50000000000000 0.36756521959825 79.904 *5 Br 0.75000000000000 0.50000000000000 0.10374004295967 79.904 6 Br 0.25000000000000 0.50000000000000 0.89625995704033 79.904 *7 Br 0.75000000000000 0.00000000000000 0.54575893862988 79.904 8 Br 0.25000000000000 0.00000000000000 0.45424106137012 79.904 *9 Br 0.54838457102413 0.00000000000000 0.84117464571528 79.904 10 Br 0.45161542897586 0.00000000000000 0.15882535428472 79.904 11 Br 0.04838457102414 0.00000000000000 0.15882535428472 79.904 12 Br 0.95161542897587 0.00000000000000 0.84117464571528 79.904 *13 Sr 0.75000000000000 0.50000000000000 0.73188021556845 87.620 14 Sr 0.25000000000000 0.50000000000000 0.26811978443155 87.620 *15 Th 0.75000000000000 0.00000000000000 0.27222255931306 232.038 16 Th 0.25000000000000 0.00000000000000 0.72777744068695 232.038 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.149136199999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.356017679999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.966598210000001 Atomic positions (fractional): *1 Br 0.56682542340168 0.50000000000000 0.36756521959825 79.904 > 1 2 Br 0.43317457659832 0.50000000000000 0.63243478040175 79.904 > 2 3 Br 0.06682542340168 0.50000000000000 0.63243478040175 79.904 > 3 4 Br 0.93317457659832 0.50000000000000 0.36756521959825 79.904 > 4 *5 Br 0.75000000000000 0.50000000000000 0.10374004295967 79.904 > 5 6 Br 0.25000000000000 0.50000000000000 0.89625995704033 79.904 > 6 *7 Br 0.75000000000000 0.00000000000000 0.54575893862988 79.904 > 7 8 Br 0.25000000000000 0.00000000000000 0.45424106137012 79.904 > 8 *9 Br 0.54838457102413 0.00000000000000 0.84117464571528 79.904 > 9 10 Br 0.45161542897586 0.00000000000000 0.15882535428472 79.904 > 10 11 Br 0.04838457102414 0.00000000000000 0.15882535428472 79.904 > 11 12 Br 0.95161542897587 0.00000000000000 0.84117464571528 79.904 > 12 *13 Sr 0.75000000000000 0.50000000000000 0.73188021556845 87.620 > 13 14 Sr 0.25000000000000 0.50000000000000 0.26811978443155 87.620 > 14 *15 Th 0.75000000000000 0.00000000000000 0.27222255931306 232.038 > 15 16 Th 0.25000000000000 0.00000000000000 0.72777744068695 232.038 > 16 -------------------------------- super cell -------------------------------- Lattice vectors: a 18.298272399999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.068053039999997 0.000000000000000 c 0.000000000000000 0.000000000000000 11.966598210000001 Atomic positions (fractional): *1 Br 0.28341271170084 0.16666666666667 0.36756521959825 79.904 > 1 2 Br 0.78341271170084 0.16666666666667 0.36756521959825 79.904 > 1 3 Br 0.28341271170084 0.50000000000000 0.36756521959825 79.904 > 1 4 Br 0.78341271170084 0.50000000000000 0.36756521959825 79.904 > 1 5 Br 0.28341271170084 0.83333333333333 0.36756521959825 79.904 > 1 6 Br 0.78341271170084 0.83333333333333 0.36756521959825 79.904 > 1 7 Br 0.21658728829916 0.16666666666667 0.63243478040175 79.904 > 2 8 Br 0.71658728829916 0.16666666666667 0.63243478040175 79.904 > 2 9 Br 0.21658728829916 0.50000000000000 0.63243478040175 79.904 > 2 10 Br 0.71658728829916 0.50000000000000 0.63243478040175 79.904 > 2 11 Br 0.21658728829916 0.83333333333333 0.63243478040175 79.904 > 2 12 Br 0.71658728829916 0.83333333333333 0.63243478040175 79.904 > 2 13 Br 0.03341271170084 0.16666666666667 0.63243478040175 79.904 > 3 14 Br 0.53341271170084 0.16666666666667 0.63243478040175 79.904 > 3 15 Br 0.03341271170084 0.50000000000000 0.63243478040175 79.904 > 3 16 Br 0.53341271170084 0.50000000000000 0.63243478040175 79.904 > 3 17 Br 0.03341271170084 0.83333333333333 0.63243478040175 79.904 > 3 18 Br 0.53341271170084 0.83333333333333 0.63243478040175 79.904 > 3 19 Br 0.46658728829916 0.16666666666667 0.36756521959825 79.904 > 4 20 Br 0.96658728829916 0.16666666666667 0.36756521959825 79.904 > 4 21 Br 0.46658728829916 0.50000000000000 0.36756521959825 79.904 > 4 22 Br 0.96658728829916 0.50000000000000 0.36756521959825 79.904 > 4 23 Br 0.46658728829916 0.83333333333333 0.36756521959825 79.904 > 4 24 Br 0.96658728829916 0.83333333333333 0.36756521959825 79.904 > 4 *25 Br 0.37500000000000 0.16666666666667 0.10374004295967 79.904 > 5 26 Br 0.87500000000000 0.16666666666667 0.10374004295967 79.904 > 5 27 Br 0.37500000000000 0.50000000000000 0.10374004295967 79.904 > 5 28 Br 0.87500000000000 0.50000000000000 0.10374004295967 79.904 > 5 29 Br 0.37500000000000 0.83333333333333 0.10374004295967 79.904 > 5 30 Br 0.87500000000000 0.83333333333333 0.10374004295967 79.904 > 5 31 Br 0.12500000000000 0.16666666666667 0.89625995704033 79.904 > 6 32 Br 0.62500000000000 0.16666666666667 0.89625995704033 79.904 > 6 33 Br 0.12500000000000 0.50000000000000 0.89625995704033 79.904 > 6 34 Br 0.62500000000000 0.50000000000000 0.89625995704033 79.904 > 6 35 Br 0.12500000000000 0.83333333333333 0.89625995704033 79.904 > 6 36 Br 0.62500000000000 0.83333333333333 0.89625995704033 79.904 > 6 *37 Br 0.37500000000000 0.00000000000000 0.54575893862988 79.904 > 7 38 Br 0.87500000000000 0.00000000000000 0.54575893862988 79.904 > 7 39 Br 0.37500000000000 0.33333333333333 0.54575893862988 79.904 > 7 40 Br 0.87500000000000 0.33333333333333 0.54575893862988 79.904 > 7 41 Br 0.37500000000000 0.66666666666667 0.54575893862988 79.904 > 7 42 Br 0.87500000000000 0.66666666666667 0.54575893862988 79.904 > 7 43 Br 0.12500000000000 0.00000000000000 0.45424106137012 79.904 > 8 44 Br 0.62500000000000 0.00000000000000 0.45424106137012 79.904 > 8 45 Br 0.12500000000000 0.33333333333333 0.45424106137012 79.904 > 8 46 Br 0.62500000000000 0.33333333333333 0.45424106137012 79.904 > 8 47 Br 0.12500000000000 0.66666666666667 0.45424106137012 79.904 > 8 48 Br 0.62500000000000 0.66666666666667 0.45424106137012 79.904 > 8 *49 Br 0.27419228551207 0.00000000000000 0.84117464571528 79.904 > 9 50 Br 0.77419228551207 0.00000000000000 0.84117464571528 79.904 > 9 51 Br 0.27419228551207 0.33333333333333 0.84117464571528 79.904 > 9 52 Br 0.77419228551207 0.33333333333333 0.84117464571528 79.904 > 9 53 Br 0.27419228551207 0.66666666666667 0.84117464571528 79.904 > 9 54 Br 0.77419228551207 0.66666666666667 0.84117464571528 79.904 > 9 55 Br 0.22580771448793 0.00000000000000 0.15882535428472 79.904 > 10 56 Br 0.72580771448793 0.00000000000000 0.15882535428472 79.904 > 10 57 Br 0.22580771448793 0.33333333333333 0.15882535428472 79.904 > 10 58 Br 0.72580771448793 0.33333333333333 0.15882535428472 79.904 > 10 59 Br 0.22580771448793 0.66666666666667 0.15882535428472 79.904 > 10 60 Br 0.72580771448793 0.66666666666667 0.15882535428472 79.904 > 10 61 Br 0.02419228551207 0.00000000000000 0.15882535428472 79.904 > 11 62 Br 0.52419228551207 0.00000000000000 0.15882535428472 79.904 > 11 63 Br 0.02419228551207 0.33333333333333 0.15882535428472 79.904 > 11 64 Br 0.52419228551207 0.33333333333333 0.15882535428472 79.904 > 11 65 Br 0.02419228551207 0.66666666666667 0.15882535428472 79.904 > 11 66 Br 0.52419228551207 0.66666666666667 0.15882535428472 79.904 > 11 67 Br 0.47580771448793 0.00000000000000 0.84117464571528 79.904 > 12 68 Br 0.97580771448793 0.00000000000000 0.84117464571528 79.904 > 12 69 Br 0.47580771448793 0.33333333333333 0.84117464571528 79.904 > 12 70 Br 0.97580771448793 0.33333333333333 0.84117464571528 79.904 > 12 71 Br 0.47580771448793 0.66666666666667 0.84117464571528 79.904 > 12 72 Br 0.97580771448793 0.66666666666667 0.84117464571528 79.904 > 12 *73 Sr 0.37500000000000 0.16666666666667 0.73188021556845 87.620 > 13 74 Sr 0.87500000000000 0.16666666666667 0.73188021556845 87.620 > 13 75 Sr 0.37500000000000 0.50000000000000 0.73188021556845 87.620 > 13 76 Sr 0.87500000000000 0.50000000000000 0.73188021556845 87.620 > 13 77 Sr 0.37500000000000 0.83333333333333 0.73188021556845 87.620 > 13 78 Sr 0.87500000000000 0.83333333333333 0.73188021556845 87.620 > 13 79 Sr 0.12500000000000 0.16666666666667 0.26811978443155 87.620 > 14 80 Sr 0.62500000000000 0.16666666666667 0.26811978443155 87.620 > 14 81 Sr 0.12500000000000 0.50000000000000 0.26811978443155 87.620 > 14 82 Sr 0.62500000000000 0.50000000000000 0.26811978443155 87.620 > 14 83 Sr 0.12500000000000 0.83333333333333 0.26811978443155 87.620 > 14 84 Sr 0.62500000000000 0.83333333333333 0.26811978443155 87.620 > 14 *85 Th 0.37500000000000 0.00000000000000 0.27222255931306 232.038 > 15 86 Th 0.87500000000000 0.00000000000000 0.27222255931306 232.038 > 15 87 Th 0.37500000000000 0.33333333333333 0.27222255931306 232.038 > 15 88 Th 0.87500000000000 0.33333333333333 0.27222255931306 232.038 > 15 89 Th 0.37500000000000 0.66666666666667 0.27222255931306 232.038 > 15 90 Th 0.87500000000000 0.66666666666667 0.27222255931306 232.038 > 15 91 Th 0.12500000000000 0.00000000000000 0.72777744068695 232.038 > 16 92 Th 0.62500000000000 0.00000000000000 0.72777744068695 232.038 > 16 93 Th 0.12500000000000 0.33333333333333 0.72777744068695 232.038 > 16 94 Th 0.62500000000000 0.33333333333333 0.72777744068695 232.038 > 16 95 Th 0.12500000000000 0.66666666666667 0.72777744068695 232.038 > 16 96 Th 0.62500000000000 0.66666666666667 0.72777744068695 232.038 > 16 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5598001 0.0000000 0.0000000 0.0000000 4.8273393 0.0000000 0.0000000 0.0000000 3.9917715 -------------------------- Born effective charges -------------------------- 1 Br -1.3182146 0.0000000 0.1874090 0.0000000 -1.8682837 0.0000000 0.2295234 0.0000000 -0.4991119 2 Br -1.3182146 0.0000000 0.1874090 0.0000000 -1.8682837 0.0000000 0.2295234 0.0000000 -0.4991119 3 Br -1.3182146 0.0000000 -0.1874090 0.0000000 -1.8682837 0.0000000 -0.2295234 0.0000000 -0.4991119 4 Br -1.3182146 0.0000000 -0.1874090 0.0000000 -1.8682837 0.0000000 -0.2295234 0.0000000 -0.4991119 5 Br -0.4013783 0.0000000 0.0000000 0.0000000 -2.1646266 0.0000000 0.0000000 0.0000000 -1.1783735 6 Br -0.4013783 0.0000000 0.0000000 0.0000000 -2.1646266 0.0000000 0.0000000 0.0000000 -1.1783735 7 Br -0.7406441 0.0000000 0.0000000 0.0000000 -1.3008599 0.0000000 0.0000000 0.0000000 -1.8596442 8 Br -0.7406441 0.0000000 0.0000000 0.0000000 -1.3008599 0.0000000 0.0000000 0.0000000 -1.8596442 9 Br -2.0227663 0.0000000 -0.2682563 0.0000000 -1.1236974 0.0000000 -0.2322518 0.0000000 -0.7236804 10 Br -2.0227663 0.0000000 -0.2682563 0.0000000 -1.1236974 0.0000000 -0.2322518 0.0000000 -0.7236804 11 Br -2.0227663 0.0000000 0.2682563 0.0000000 -1.1236974 0.0000000 0.2322518 0.0000000 -0.7236804 12 Br -2.0227663 0.0000000 0.2682563 0.0000000 -1.1236974 0.0000000 0.2322518 0.0000000 -0.7236804 13 Sr 3.2227312 0.0000000 0.0000000 0.0000000 2.6581141 0.0000000 0.0000000 0.0000000 1.8639139 14 Sr 3.2227312 0.0000000 0.0000000 0.0000000 2.6581141 0.0000000 0.0000000 0.0000000 1.8639139 15 Th 4.6012530 0.0000000 0.0000000 0.0000000 6.7913348 0.0000000 0.0000000 0.0000000 3.6196885 16 Th 4.6012530 0.0000000 0.0000000 0.0000000 6.7913348 0.0000000 0.0000000 0.0000000 3.6196885 ---------------------------------------------------------------------------- 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: 7248/7248 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 984 Number of blocks in projector: 984 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 112 Use standard eigh solver. Tree of FC basis block matrices: - (984, 962), data: False |-- (112, 112), data: True |-- (144, 144), data: True |-- (168, 162), data: True |-- (168, 162), data: True |-- (168, 162), data: True |-- (224, 220), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 240 - Time: 0.832 Solver_block: 200 / 240 - Time: 0.832 Solver_block: 240 / 240 - Time: 0.389 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.071 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 288/288 Permutation basis: 7248/7248 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 984 Number of blocks in projector: 984 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 168 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 112 Use standard eigh solver. Tree of FC basis block matrices: - (984, 962), data: False |-- (112, 112), data: True |-- (144, 144), data: True |-- (168, 162), data: True |-- (168, 162), data: True |-- (168, 162), data: True |-- (224, 220), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:47:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:48:00]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pmma (51) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.149136199999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.356017679999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.966598210000001 Atomic positions (fractional): 1 Br 0.56682542340168 0.50000000000000 0.36756521959825 79.904 2 Br 0.43317457659832 0.50000000000000 0.63243478040175 79.904 3 Br 0.06682542340168 0.50000000000000 0.63243478040175 79.904 4 Br 0.93317457659832 0.50000000000000 0.36756521959825 79.904 5 Br 0.75000000000000 0.50000000000000 0.10374004295967 79.904 6 Br 0.25000000000000 0.50000000000000 0.89625995704033 79.904 7 Br 0.75000000000000 0.00000000000000 0.54575893862988 79.904 8 Br 0.25000000000000 0.00000000000000 0.45424106137012 79.904 9 Br 0.54838457102413 0.00000000000000 0.84117464571528 79.904 10 Br 0.45161542897586 0.00000000000000 0.15882535428472 79.904 11 Br 0.04838457102414 0.00000000000000 0.15882535428472 79.904 12 Br 0.95161542897587 0.00000000000000 0.84117464571528 79.904 13 Sr 0.75000000000000 0.50000000000000 0.73188021556845 87.620 14 Sr 0.25000000000000 0.50000000000000 0.26811978443155 87.620 15 Th 0.75000000000000 0.00000000000000 0.27222255931306 232.038 16 Th 0.25000000000000 0.00000000000000 0.72777744068695 232.038 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.298272399999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.068053039999997 0.000000000000000 c 0.000000000000000 0.000000000000000 11.966598210000001 Atomic positions (fractional): 1 Br 0.28341271170084 0.16666666666667 0.36756521959825 79.904 > 1 2 Br 0.78341271170084 0.16666666666667 0.36756521959825 79.904 > 1 3 Br 0.28341271170084 0.50000000000000 0.36756521959825 79.904 > 1 4 Br 0.78341271170084 0.50000000000000 0.36756521959825 79.904 > 1 5 Br 0.28341271170084 0.83333333333333 0.36756521959825 79.904 > 1 6 Br 0.78341271170084 0.83333333333333 0.36756521959825 79.904 > 1 7 Br 0.21658728829916 0.16666666666667 0.63243478040175 79.904 > 7 8 Br 0.71658728829916 0.16666666666667 0.63243478040175 79.904 > 7 9 Br 0.21658728829916 0.50000000000000 0.63243478040175 79.904 > 7 10 Br 0.71658728829916 0.50000000000000 0.63243478040175 79.904 > 7 11 Br 0.21658728829916 0.83333333333333 0.63243478040175 79.904 > 7 12 Br 0.71658728829916 0.83333333333333 0.63243478040175 79.904 > 7 13 Br 0.03341271170084 0.16666666666667 0.63243478040175 79.904 > 13 14 Br 0.53341271170084 0.16666666666667 0.63243478040175 79.904 > 13 15 Br 0.03341271170084 0.50000000000000 0.63243478040175 79.904 > 13 16 Br 0.53341271170084 0.50000000000000 0.63243478040175 79.904 > 13 17 Br 0.03341271170084 0.83333333333333 0.63243478040175 79.904 > 13 18 Br 0.53341271170084 0.83333333333333 0.63243478040175 79.904 > 13 19 Br 0.46658728829916 0.16666666666667 0.36756521959825 79.904 > 19 20 Br 0.96658728829916 0.16666666666667 0.36756521959825 79.904 > 19 21 Br 0.46658728829916 0.50000000000000 0.36756521959825 79.904 > 19 22 Br 0.96658728829916 0.50000000000000 0.36756521959825 79.904 > 19 23 Br 0.46658728829916 0.83333333333333 0.36756521959825 79.904 > 19 24 Br 0.96658728829916 0.83333333333333 0.36756521959825 79.904 > 19 25 Br 0.37500000000000 0.16666666666667 0.10374004295967 79.904 > 25 26 Br 0.87500000000000 0.16666666666667 0.10374004295967 79.904 > 25 27 Br 0.37500000000000 0.50000000000000 0.10374004295967 79.904 > 25 28 Br 0.87500000000000 0.50000000000000 0.10374004295967 79.904 > 25 29 Br 0.37500000000000 0.83333333333333 0.10374004295967 79.904 > 25 30 Br 0.87500000000000 0.83333333333333 0.10374004295967 79.904 > 25 31 Br 0.12500000000000 0.16666666666667 0.89625995704033 79.904 > 31 32 Br 0.62500000000000 0.16666666666667 0.89625995704033 79.904 > 31 33 Br 0.12500000000000 0.50000000000000 0.89625995704033 79.904 > 31 34 Br 0.62500000000000 0.50000000000000 0.89625995704033 79.904 > 31 35 Br 0.12500000000000 0.83333333333333 0.89625995704033 79.904 > 31 36 Br 0.62500000000000 0.83333333333333 0.89625995704033 79.904 > 31 37 Br 0.37500000000000 0.00000000000000 0.54575893862988 79.904 > 37 38 Br 0.87500000000000 0.00000000000000 0.54575893862988 79.904 > 37 39 Br 0.37500000000000 0.33333333333333 0.54575893862988 79.904 > 37 40 Br 0.87500000000000 0.33333333333333 0.54575893862988 79.904 > 37 41 Br 0.37500000000000 0.66666666666667 0.54575893862988 79.904 > 37 42 Br 0.87500000000000 0.66666666666667 0.54575893862988 79.904 > 37 43 Br 0.12500000000000 0.00000000000000 0.45424106137012 79.904 > 43 44 Br 0.62500000000000 0.00000000000000 0.45424106137012 79.904 > 43 45 Br 0.12500000000000 0.33333333333333 0.45424106137012 79.904 > 43 46 Br 0.62500000000000 0.33333333333333 0.45424106137012 79.904 > 43 47 Br 0.12500000000000 0.66666666666667 0.45424106137012 79.904 > 43 48 Br 0.62500000000000 0.66666666666667 0.45424106137012 79.904 > 43 49 Br 0.27419228551207 0.00000000000000 0.84117464571528 79.904 > 49 50 Br 0.77419228551207 0.00000000000000 0.84117464571528 79.904 > 49 51 Br 0.27419228551207 0.33333333333333 0.84117464571528 79.904 > 49 52 Br 0.77419228551207 0.33333333333333 0.84117464571528 79.904 > 49 53 Br 0.27419228551207 0.66666666666667 0.84117464571528 79.904 > 49 54 Br 0.77419228551207 0.66666666666667 0.84117464571528 79.904 > 49 55 Br 0.22580771448793 0.00000000000000 0.15882535428472 79.904 > 55 56 Br 0.72580771448793 0.00000000000000 0.15882535428472 79.904 > 55 57 Br 0.22580771448793 0.33333333333333 0.15882535428472 79.904 > 55 58 Br 0.72580771448793 0.33333333333333 0.15882535428472 79.904 > 55 59 Br 0.22580771448793 0.66666666666667 0.15882535428472 79.904 > 55 60 Br 0.72580771448793 0.66666666666667 0.15882535428472 79.904 > 55 61 Br 0.02419228551207 0.00000000000000 0.15882535428472 79.904 > 61 62 Br 0.52419228551207 0.00000000000000 0.15882535428472 79.904 > 61 63 Br 0.02419228551207 0.33333333333333 0.15882535428472 79.904 > 61 64 Br 0.52419228551207 0.33333333333333 0.15882535428472 79.904 > 61 65 Br 0.02419228551207 0.66666666666667 0.15882535428472 79.904 > 61 66 Br 0.52419228551207 0.66666666666667 0.15882535428472 79.904 > 61 67 Br 0.47580771448793 0.00000000000000 0.84117464571528 79.904 > 67 68 Br 0.97580771448793 0.00000000000000 0.84117464571528 79.904 > 67 69 Br 0.47580771448793 0.33333333333333 0.84117464571528 79.904 > 67 70 Br 0.97580771448793 0.33333333333333 0.84117464571528 79.904 > 67 71 Br 0.47580771448793 0.66666666666667 0.84117464571528 79.904 > 67 72 Br 0.97580771448793 0.66666666666667 0.84117464571528 79.904 > 67 73 Sr 0.37500000000000 0.16666666666667 0.73188021556845 87.620 > 73 74 Sr 0.87500000000000 0.16666666666667 0.73188021556845 87.620 > 73 75 Sr 0.37500000000000 0.50000000000000 0.73188021556845 87.620 > 73 76 Sr 0.87500000000000 0.50000000000000 0.73188021556845 87.620 > 73 77 Sr 0.37500000000000 0.83333333333333 0.73188021556845 87.620 > 73 78 Sr 0.87500000000000 0.83333333333333 0.73188021556845 87.620 > 73 79 Sr 0.12500000000000 0.16666666666667 0.26811978443155 87.620 > 79 80 Sr 0.62500000000000 0.16666666666667 0.26811978443155 87.620 > 79 81 Sr 0.12500000000000 0.50000000000000 0.26811978443155 87.620 > 79 82 Sr 0.62500000000000 0.50000000000000 0.26811978443155 87.620 > 79 83 Sr 0.12500000000000 0.83333333333333 0.26811978443155 87.620 > 79 84 Sr 0.62500000000000 0.83333333333333 0.26811978443155 87.620 > 79 85 Th 0.37500000000000 0.00000000000000 0.27222255931306 232.038 > 85 86 Th 0.87500000000000 0.00000000000000 0.27222255931306 232.038 > 85 87 Th 0.37500000000000 0.33333333333333 0.27222255931306 232.038 > 85 88 Th 0.87500000000000 0.33333333333333 0.27222255931306 232.038 > 85 89 Th 0.37500000000000 0.66666666666667 0.27222255931306 232.038 > 85 90 Th 0.87500000000000 0.66666666666667 0.27222255931306 232.038 > 85 91 Th 0.12500000000000 0.00000000000000 0.72777744068695 232.038 > 91 92 Th 0.62500000000000 0.00000000000000 0.72777744068695 232.038 > 91 93 Th 0.12500000000000 0.33333333333333 0.72777744068695 232.038 > 91 94 Th 0.62500000000000 0.33333333333333 0.72777744068695 232.038 > 91 95 Th 0.12500000000000 0.66666666666667 0.72777744068695 232.038 > 91 96 Th 0.62500000000000 0.66666666666667 0.72777744068695 232.038 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5598001 0.0000000 0.0000000 0.0000000 4.8273393 0.0000000 0.0000000 0.0000000 3.9917715 -------------------------- Born effective charges -------------------------- 1 Br -1.3182146 0.0000000 0.1874090 0.0000000 -1.8682837 0.0000000 0.2295234 0.0000000 -0.4991119 2 Br -1.3182146 0.0000000 0.1874090 0.0000000 -1.8682837 0.0000000 0.2295234 0.0000000 -0.4991119 3 Br -1.3182146 0.0000000 -0.1874090 0.0000000 -1.8682837 0.0000000 -0.2295234 0.0000000 -0.4991119 4 Br -1.3182146 0.0000000 -0.1874090 0.0000000 -1.8682837 0.0000000 -0.2295234 0.0000000 -0.4991119 5 Br -0.4013783 0.0000000 0.0000000 0.0000000 -2.1646266 0.0000000 0.0000000 0.0000000 -1.1783735 6 Br -0.4013783 0.0000000 0.0000000 0.0000000 -2.1646266 0.0000000 0.0000000 0.0000000 -1.1783735 7 Br -0.7406441 0.0000000 0.0000000 0.0000000 -1.3008599 0.0000000 0.0000000 0.0000000 -1.8596442 8 Br -0.7406441 0.0000000 0.0000000 0.0000000 -1.3008599 0.0000000 0.0000000 0.0000000 -1.8596442 9 Br -2.0227663 0.0000000 -0.2682563 0.0000000 -1.1236974 0.0000000 -0.2322518 0.0000000 -0.7236804 10 Br -2.0227663 0.0000000 -0.2682563 0.0000000 -1.1236974 0.0000000 -0.2322518 0.0000000 -0.7236804 11 Br -2.0227663 0.0000000 0.2682563 0.0000000 -1.1236974 0.0000000 0.2322518 0.0000000 -0.7236804 12 Br -2.0227663 0.0000000 0.2682563 0.0000000 -1.1236974 0.0000000 0.2322518 0.0000000 -0.7236804 13 Sr 3.2227312 0.0000000 0.0000000 0.0000000 2.6581141 0.0000000 0.0000000 0.0000000 1.8639139 14 Sr 3.2227312 0.0000000 0.0000000 0.0000000 2.6581141 0.0000000 0.0000000 0.0000000 1.8639139 15 Th 4.6012530 0.0000000 0.0000000 0.0000000 6.7913348 0.0000000 0.0000000 0.0000000 3.6196885 16 Th 4.6012530 0.0000000 0.0000000 0.0000000 6.7913348 0.0000000 0.0000000 0.0000000 3.6196885 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 85, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xyy) 0.00000000 (xyy) 0.00000000 (xyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zx) 0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:48:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:48:13]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pmma (51) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.149136199999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.356017679999999 0.000000000000000 c 0.000000000000000 0.000000000000000 11.966598210000001 Atomic positions (fractional): 1 Br 0.56682542340168 0.50000000000000 0.36756521959825 79.904 2 Br 0.43317457659832 0.50000000000000 0.63243478040175 79.904 3 Br 0.06682542340168 0.50000000000000 0.63243478040175 79.904 4 Br 0.93317457659832 0.50000000000000 0.36756521959825 79.904 5 Br 0.75000000000000 0.50000000000000 0.10374004295967 79.904 6 Br 0.25000000000000 0.50000000000000 0.89625995704033 79.904 7 Br 0.75000000000000 0.00000000000000 0.54575893862988 79.904 8 Br 0.25000000000000 0.00000000000000 0.45424106137012 79.904 9 Br 0.54838457102413 0.00000000000000 0.84117464571528 79.904 10 Br 0.45161542897586 0.00000000000000 0.15882535428472 79.904 11 Br 0.04838457102414 0.00000000000000 0.15882535428472 79.904 12 Br 0.95161542897587 0.00000000000000 0.84117464571528 79.904 13 Sr 0.75000000000000 0.50000000000000 0.73188021556845 87.620 14 Sr 0.25000000000000 0.50000000000000 0.26811978443155 87.620 15 Th 0.75000000000000 0.00000000000000 0.27222255931306 232.038 16 Th 0.25000000000000 0.00000000000000 0.72777744068695 232.038 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.298272399999998 0.000000000000000 0.000000000000000 b 0.000000000000000 13.068053039999997 0.000000000000000 c 0.000000000000000 0.000000000000000 11.966598210000001 Atomic positions (fractional): 1 Br 0.28341271170084 0.16666666666667 0.36756521959825 79.904 > 1 2 Br 0.78341271170084 0.16666666666667 0.36756521959825 79.904 > 1 3 Br 0.28341271170084 0.50000000000000 0.36756521959825 79.904 > 1 4 Br 0.78341271170084 0.50000000000000 0.36756521959825 79.904 > 1 5 Br 0.28341271170084 0.83333333333333 0.36756521959825 79.904 > 1 6 Br 0.78341271170084 0.83333333333333 0.36756521959825 79.904 > 1 7 Br 0.21658728829916 0.16666666666667 0.63243478040175 79.904 > 7 8 Br 0.71658728829916 0.16666666666667 0.63243478040175 79.904 > 7 9 Br 0.21658728829916 0.50000000000000 0.63243478040175 79.904 > 7 10 Br 0.71658728829916 0.50000000000000 0.63243478040175 79.904 > 7 11 Br 0.21658728829916 0.83333333333333 0.63243478040175 79.904 > 7 12 Br 0.71658728829916 0.83333333333333 0.63243478040175 79.904 > 7 13 Br 0.03341271170084 0.16666666666667 0.63243478040175 79.904 > 13 14 Br 0.53341271170084 0.16666666666667 0.63243478040175 79.904 > 13 15 Br 0.03341271170084 0.50000000000000 0.63243478040175 79.904 > 13 16 Br 0.53341271170084 0.50000000000000 0.63243478040175 79.904 > 13 17 Br 0.03341271170084 0.83333333333333 0.63243478040175 79.904 > 13 18 Br 0.53341271170084 0.83333333333333 0.63243478040175 79.904 > 13 19 Br 0.46658728829916 0.16666666666667 0.36756521959825 79.904 > 19 20 Br 0.96658728829916 0.16666666666667 0.36756521959825 79.904 > 19 21 Br 0.46658728829916 0.50000000000000 0.36756521959825 79.904 > 19 22 Br 0.96658728829916 0.50000000000000 0.36756521959825 79.904 > 19 23 Br 0.46658728829916 0.83333333333333 0.36756521959825 79.904 > 19 24 Br 0.96658728829916 0.83333333333333 0.36756521959825 79.904 > 19 25 Br 0.37500000000000 0.16666666666667 0.10374004295967 79.904 > 25 26 Br 0.87500000000000 0.16666666666667 0.10374004295967 79.904 > 25 27 Br 0.37500000000000 0.50000000000000 0.10374004295967 79.904 > 25 28 Br 0.87500000000000 0.50000000000000 0.10374004295967 79.904 > 25 29 Br 0.37500000000000 0.83333333333333 0.10374004295967 79.904 > 25 30 Br 0.87500000000000 0.83333333333333 0.10374004295967 79.904 > 25 31 Br 0.12500000000000 0.16666666666667 0.89625995704033 79.904 > 31 32 Br 0.62500000000000 0.16666666666667 0.89625995704033 79.904 > 31 33 Br 0.12500000000000 0.50000000000000 0.89625995704033 79.904 > 31 34 Br 0.62500000000000 0.50000000000000 0.89625995704033 79.904 > 31 35 Br 0.12500000000000 0.83333333333333 0.89625995704033 79.904 > 31 36 Br 0.62500000000000 0.83333333333333 0.89625995704033 79.904 > 31 37 Br 0.37500000000000 0.00000000000000 0.54575893862988 79.904 > 37 38 Br 0.87500000000000 0.00000000000000 0.54575893862988 79.904 > 37 39 Br 0.37500000000000 0.33333333333333 0.54575893862988 79.904 > 37 40 Br 0.87500000000000 0.33333333333333 0.54575893862988 79.904 > 37 41 Br 0.37500000000000 0.66666666666667 0.54575893862988 79.904 > 37 42 Br 0.87500000000000 0.66666666666667 0.54575893862988 79.904 > 37 43 Br 0.12500000000000 0.00000000000000 0.45424106137012 79.904 > 43 44 Br 0.62500000000000 0.00000000000000 0.45424106137012 79.904 > 43 45 Br 0.12500000000000 0.33333333333333 0.45424106137012 79.904 > 43 46 Br 0.62500000000000 0.33333333333333 0.45424106137012 79.904 > 43 47 Br 0.12500000000000 0.66666666666667 0.45424106137012 79.904 > 43 48 Br 0.62500000000000 0.66666666666667 0.45424106137012 79.904 > 43 49 Br 0.27419228551207 0.00000000000000 0.84117464571528 79.904 > 49 50 Br 0.77419228551207 0.00000000000000 0.84117464571528 79.904 > 49 51 Br 0.27419228551207 0.33333333333333 0.84117464571528 79.904 > 49 52 Br 0.77419228551207 0.33333333333333 0.84117464571528 79.904 > 49 53 Br 0.27419228551207 0.66666666666667 0.84117464571528 79.904 > 49 54 Br 0.77419228551207 0.66666666666667 0.84117464571528 79.904 > 49 55 Br 0.22580771448793 0.00000000000000 0.15882535428472 79.904 > 55 56 Br 0.72580771448793 0.00000000000000 0.15882535428472 79.904 > 55 57 Br 0.22580771448793 0.33333333333333 0.15882535428472 79.904 > 55 58 Br 0.72580771448793 0.33333333333333 0.15882535428472 79.904 > 55 59 Br 0.22580771448793 0.66666666666667 0.15882535428472 79.904 > 55 60 Br 0.72580771448793 0.66666666666667 0.15882535428472 79.904 > 55 61 Br 0.02419228551207 0.00000000000000 0.15882535428472 79.904 > 61 62 Br 0.52419228551207 0.00000000000000 0.15882535428472 79.904 > 61 63 Br 0.02419228551207 0.33333333333333 0.15882535428472 79.904 > 61 64 Br 0.52419228551207 0.33333333333333 0.15882535428472 79.904 > 61 65 Br 0.02419228551207 0.66666666666667 0.15882535428472 79.904 > 61 66 Br 0.52419228551207 0.66666666666667 0.15882535428472 79.904 > 61 67 Br 0.47580771448793 0.00000000000000 0.84117464571528 79.904 > 67 68 Br 0.97580771448793 0.00000000000000 0.84117464571528 79.904 > 67 69 Br 0.47580771448793 0.33333333333333 0.84117464571528 79.904 > 67 70 Br 0.97580771448793 0.33333333333333 0.84117464571528 79.904 > 67 71 Br 0.47580771448793 0.66666666666667 0.84117464571528 79.904 > 67 72 Br 0.97580771448793 0.66666666666667 0.84117464571528 79.904 > 67 73 Sr 0.37500000000000 0.16666666666667 0.73188021556845 87.620 > 73 74 Sr 0.87500000000000 0.16666666666667 0.73188021556845 87.620 > 73 75 Sr 0.37500000000000 0.50000000000000 0.73188021556845 87.620 > 73 76 Sr 0.87500000000000 0.50000000000000 0.73188021556845 87.620 > 73 77 Sr 0.37500000000000 0.83333333333333 0.73188021556845 87.620 > 73 78 Sr 0.87500000000000 0.83333333333333 0.73188021556845 87.620 > 73 79 Sr 0.12500000000000 0.16666666666667 0.26811978443155 87.620 > 79 80 Sr 0.62500000000000 0.16666666666667 0.26811978443155 87.620 > 79 81 Sr 0.12500000000000 0.50000000000000 0.26811978443155 87.620 > 79 82 Sr 0.62500000000000 0.50000000000000 0.26811978443155 87.620 > 79 83 Sr 0.12500000000000 0.83333333333333 0.26811978443155 87.620 > 79 84 Sr 0.62500000000000 0.83333333333333 0.26811978443155 87.620 > 79 85 Th 0.37500000000000 0.00000000000000 0.27222255931306 232.038 > 85 86 Th 0.87500000000000 0.00000000000000 0.27222255931306 232.038 > 85 87 Th 0.37500000000000 0.33333333333333 0.27222255931306 232.038 > 85 88 Th 0.87500000000000 0.33333333333333 0.27222255931306 232.038 > 85 89 Th 0.37500000000000 0.66666666666667 0.27222255931306 232.038 > 85 90 Th 0.87500000000000 0.66666666666667 0.27222255931306 232.038 > 85 91 Th 0.12500000000000 0.00000000000000 0.72777744068695 232.038 > 91 92 Th 0.62500000000000 0.00000000000000 0.72777744068695 232.038 > 91 93 Th 0.12500000000000 0.33333333333333 0.72777744068695 232.038 > 91 94 Th 0.62500000000000 0.33333333333333 0.72777744068695 232.038 > 91 95 Th 0.12500000000000 0.66666666666667 0.72777744068695 232.038 > 91 96 Th 0.62500000000000 0.66666666666667 0.72777744068695 232.038 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.5598001 0.0000000 0.0000000 0.0000000 4.8273393 0.0000000 0.0000000 0.0000000 3.9917715 -------------------------- Born effective charges -------------------------- 1 Br -1.3182146 0.0000000 0.1874090 0.0000000 -1.8682837 0.0000000 0.2295234 0.0000000 -0.4991119 2 Br -1.3182146 0.0000000 0.1874090 0.0000000 -1.8682837 0.0000000 0.2295234 0.0000000 -0.4991119 3 Br -1.3182146 0.0000000 -0.1874090 0.0000000 -1.8682837 0.0000000 -0.2295234 0.0000000 -0.4991119 4 Br -1.3182146 0.0000000 -0.1874090 0.0000000 -1.8682837 0.0000000 -0.2295234 0.0000000 -0.4991119 5 Br -0.4013783 0.0000000 0.0000000 0.0000000 -2.1646266 0.0000000 0.0000000 0.0000000 -1.1783735 6 Br -0.4013783 0.0000000 0.0000000 0.0000000 -2.1646266 0.0000000 0.0000000 0.0000000 -1.1783735 7 Br -0.7406441 0.0000000 0.0000000 0.0000000 -1.3008599 0.0000000 0.0000000 0.0000000 -1.8596442 8 Br -0.7406441 0.0000000 0.0000000 0.0000000 -1.3008599 0.0000000 0.0000000 0.0000000 -1.8596442 9 Br -2.0227663 0.0000000 -0.2682563 0.0000000 -1.1236974 0.0000000 -0.2322518 0.0000000 -0.7236804 10 Br -2.0227663 0.0000000 -0.2682563 0.0000000 -1.1236974 0.0000000 -0.2322518 0.0000000 -0.7236804 11 Br -2.0227663 0.0000000 0.2682563 0.0000000 -1.1236974 0.0000000 0.2322518 0.0000000 -0.7236804 12 Br -2.0227663 0.0000000 0.2682563 0.0000000 -1.1236974 0.0000000 0.2322518 0.0000000 -0.7236804 13 Sr 3.2227312 0.0000000 0.0000000 0.0000000 2.6581141 0.0000000 0.0000000 0.0000000 1.8639139 14 Sr 3.2227312 0.0000000 0.0000000 0.0000000 2.6581141 0.0000000 0.0000000 0.0000000 1.8639139 15 Th 4.6012530 0.0000000 0.0000000 0.0000000 6.7913348 0.0000000 0.0000000 0.0000000 3.6196885 16 Th 4.6012530 0.0000000 0.0000000 0.0000000 6.7913348 0.0000000 0.0000000 0.0000000 3.6196885 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xyy) 0.00000000 (xyy) 0.00000000 (xyy) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 11 4 ] 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: 0.53, Number of G-points: 309, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/54) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 54 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 0.832 ( 0.000 0.000 0.000) 0.000 0.925 ( 0.000 0.000 0.000) 0.000 1.264 ( 0.000 0.000 0.000) 0.000 1.739 ( 0.000 0.000 0.000) 0.000 1.777 ( 0.000 0.000 0.000) 0.000 1.785 ( 0.000 0.000 0.000) 0.000 1.866 ( 0.000 0.000 0.000) 0.000 1.902 ( 0.000 0.000 0.000) 0.000 2.027 ( 0.000 0.000 0.000) 0.000 2.235 ( 0.000 0.000 0.000) 0.000 2.292 ( 0.000 0.000 0.000) 0.000 2.615 ( 0.000 0.000 0.000) 0.000 2.647 ( 0.000 0.000 0.000) 0.000 2.674 ( 0.000 0.000 0.000) 0.000 2.680 ( 0.000 0.000 0.000) 0.000 2.726 ( 0.000 0.000 0.000) 0.000 2.780 ( 0.000 0.000 0.000) 0.000 2.786 ( 0.000 0.000 0.000) 0.000 2.898 ( 0.000 0.000 0.000) 0.000 3.054 ( 0.000 0.000 0.000) 0.000 3.183 ( 0.000 0.000 0.000) 0.000 3.274 ( 0.000 0.000 0.000) 0.000 3.398 ( 0.000 0.000 0.000) 0.000 3.530 ( 0.000 0.000 0.000) 0.000 3.569 ( 0.000 0.000 0.000) 0.000 3.595 ( 0.000 0.000 0.000) 0.000 3.607 ( 0.000 0.000 0.000) 0.000 3.681 ( 0.000 0.000 0.000) 0.000 3.791 ( 0.000 0.000 0.000) 0.000 3.821 ( 0.000 0.000 0.000) 0.000 3.831 ( 0.000 0.000 0.000) 0.000 3.841 ( 0.000 0.000 0.000) 0.000 3.866 ( 0.000 0.000 0.000) 0.000 4.121 ( 0.000 0.000 0.000) 0.000 4.126 ( 0.000 0.000 0.000) 0.000 4.154 ( 0.000 0.000 0.000) 0.000 4.163 ( 0.000 0.000 0.000) 0.000 4.346 ( 0.000 0.000 0.000) 0.000 4.439 ( 0.000 0.000 0.000) 0.000 4.571 ( 0.000 0.000 0.000) 0.000 4.614 ( 0.000 0.000 0.000) 0.000 4.966 ( 0.000 0.000 0.000) 0.000 5.029 ( 0.000 0.000 0.000) 0.000 5.039 ( 0.000 0.000 0.000) 0.000 5.245 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/54) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.237 ( 15.270 0.000 0.000) 15.270 0.412 ( 18.209 0.000 0.000) 18.209 0.704 ( 29.758 0.000 0.000) 29.758 0.964 ( 2.813 0.000 0.000) 2.813 1.098 ( 19.160 0.000 0.000) 19.160 1.213 ( -5.363 0.000 0.000) 5.363 1.514 ( -10.095 0.000 0.000) 10.095 1.523 ( -10.296 0.000 0.000) 10.296 1.818 ( -6.425 0.000 0.000) 6.425 1.939 ( -7.023 0.000 0.000) 7.023 1.988 ( 5.956 0.000 0.000) 5.956 2.054 ( 7.696 0.000 0.000) 7.696 2.336 ( -1.999 0.000 0.000) 1.999 2.354 ( 9.216 0.000 0.000) 9.216 2.595 ( 1.478 0.000 0.000) 1.478 2.685 ( 2.557 0.000 0.000) 2.557 2.696 ( 1.606 0.000 0.000) 1.606 2.719 ( -7.776 0.000 0.000) 7.776 2.746 ( 2.048 0.000 0.000) 2.048 2.812 ( 2.255 0.000 0.000) 2.255 2.915 ( 0.920 0.000 0.000) 0.920 2.963 ( -4.398 0.000 0.000) 4.398 3.090 ( 0.406 0.000 0.000) 0.406 3.207 ( 2.376 0.000 0.000) 2.376 3.297 ( 0.552 0.000 0.000) 0.552 3.402 ( 0.504 0.000 0.000) 0.504 3.538 ( -4.164 0.000 0.000) 4.164 3.544 ( 1.230 0.000 0.000) 1.230 3.601 ( -0.864 0.000 0.000) 0.864 3.652 ( -2.449 0.000 0.000) 2.449 3.678 ( 1.371 0.000 0.000) 1.371 3.693 ( -6.609 0.000 0.000) 6.609 3.770 ( -2.620 0.000 0.000) 2.620 3.781 ( -4.027 0.000 0.000) 4.027 3.843 ( 3.771 0.000 0.000) 3.771 3.950 ( 3.714 0.000 0.000) 3.714 4.041 ( -3.537 0.000 0.000) 3.537 4.167 ( 0.693 0.000 0.000) 0.693 4.278 ( -10.206 0.000 0.000) 10.206 4.322 ( 8.542 0.000 0.000) 8.542 4.328 ( -1.641 0.000 0.000) 1.641 4.552 ( 1.642 0.000 0.000) 1.642 4.628 ( 1.378 0.000 0.000) 1.378 4.971 ( -5.313 0.000 0.000) 5.313 5.022 ( 5.090 0.000 0.000) 5.090 5.123 ( 6.553 0.000 0.000) 6.553 5.261 ( 1.011 0.000 0.000) 1.011 5.431 ( -1.186 0.000 0.000) 1.186 ======================= Grid point 2 (3/54) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.597 ( 16.853 0.000 0.000) 16.853 0.774 ( 14.093 0.000 0.000) 14.093 0.945 ( -13.475 0.000 0.000) 13.475 0.978 ( -3.587 0.000 0.000) 3.587 1.233 ( 9.280 0.000 0.000) 9.280 1.349 ( -5.452 0.000 0.000) 5.452 1.469 ( 7.690 0.000 0.000) 7.690 1.483 ( 11.802 0.000 0.000) 11.802 1.705 ( -1.734 0.000 0.000) 1.734 1.774 ( -6.814 0.000 0.000) 6.814 2.068 ( 2.386 0.000 0.000) 2.386 2.135 ( -1.323 0.000 0.000) 1.323 2.259 ( -1.138 0.000 0.000) 1.138 2.403 ( -11.143 0.000 0.000) 11.143 2.585 ( 4.220 0.000 0.000) 4.220 2.659 ( -0.141 0.000 0.000) 0.141 2.727 ( 1.007 0.000 0.000) 1.007 2.727 ( 0.893 0.000 0.000) 0.893 2.782 ( 4.411 0.000 0.000) 4.411 2.870 ( 2.660 0.000 0.000) 2.660 2.894 ( -3.792 0.000 0.000) 3.792 2.914 ( -1.128 0.000 0.000) 1.128 3.152 ( 4.924 0.000 0.000) 4.924 3.262 ( -3.974 0.000 0.000) 3.974 3.291 ( 5.012 0.000 0.000) 5.012 3.398 ( -3.353 0.000 0.000) 3.353 3.472 ( 0.991 0.000 0.000) 0.991 3.546 ( -1.539 0.000 0.000) 1.539 3.558 ( -5.539 0.000 0.000) 5.539 3.564 ( -0.756 0.000 0.000) 0.756 3.623 ( -2.100 0.000 0.000) 2.100 3.629 ( -0.749 0.000 0.000) 0.749 3.807 ( 6.654 0.000 0.000) 6.654 3.825 ( 5.157 0.000 0.000) 5.157 3.926 ( 3.459 0.000 0.000) 3.459 3.949 ( -4.826 0.000 0.000) 4.826 3.979 ( -0.977 0.000 0.000) 0.977 4.032 ( -11.567 0.000 0.000) 11.567 4.208 ( 2.933 0.000 0.000) 2.933 4.276 ( -2.944 0.000 0.000) 2.944 4.480 ( 5.445 0.000 0.000) 5.445 4.553 ( -1.505 0.000 0.000) 1.505 4.686 ( 4.391 0.000 0.000) 4.391 4.822 ( -7.388 0.000 0.000) 7.388 5.156 ( 6.123 0.000 0.000) 6.123 5.254 ( -2.342 0.000 0.000) 2.342 5.276 ( 6.553 0.000 0.000) 6.553 5.385 ( -3.333 0.000 0.000) 3.333 ======================= Grid point 5 (4/54) ======================= q-point: ( 0.00 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.280 ( 0.000 15.808 0.000) 15.808 0.409 ( 0.000 19.486 0.000) 19.486 0.611 ( 0.000 26.187 0.000) 26.187 0.906 ( 0.000 6.722 0.000) 6.722 1.150 ( 0.000 16.898 0.000) 16.898 1.285 ( 0.000 2.682 0.000) 2.682 1.711 ( 0.000 -4.110 0.000) 4.110 1.783 ( 0.000 4.079 0.000) 4.079 1.789 ( 0.000 0.291 0.000) 0.291 1.837 ( 0.000 -2.168 0.000) 2.168 2.034 ( 0.000 11.513 0.000) 11.513 2.203 ( 0.000 -2.437 0.000) 2.437 2.204 ( 0.000 10.101 0.000) 10.101 2.261 ( 0.000 -2.696 0.000) 2.696 2.580 ( 0.000 -1.811 0.000) 1.811 2.596 ( 0.000 -3.565 0.000) 3.565 2.688 ( 0.000 -1.107 0.000) 1.107 2.698 ( 0.000 -2.048 0.000) 2.048 2.734 ( 0.000 3.172 0.000) 3.172 2.769 ( 0.000 0.896 0.000) 0.896 2.908 ( 0.000 8.136 0.000) 8.136 2.930 ( 0.000 -0.744 0.000) 0.744 3.026 ( 0.000 -2.574 0.000) 2.574 3.088 ( 0.000 -4.606 0.000) 4.606 3.323 ( 0.000 0.152 0.000) 0.152 3.370 ( 0.000 -7.677 0.000) 7.677 3.540 ( 0.000 -2.597 0.000) 2.597 3.569 ( 0.000 -2.985 0.000) 2.985 3.601 ( 0.000 -2.658 0.000) 2.658 3.634 ( 0.000 0.219 0.000) 0.219 3.715 ( 0.000 -7.073 0.000) 7.073 3.797 ( 0.000 -0.339 0.000) 0.339 3.819 ( 0.000 2.203 0.000) 2.203 3.890 ( 0.000 4.602 0.000) 4.602 3.964 ( 0.000 6.174 0.000) 6.174 4.106 ( 0.000 -1.711 0.000) 1.711 4.108 ( 0.000 -1.081 0.000) 1.081 4.125 ( 0.000 -2.097 0.000) 2.097 4.250 ( 0.000 -0.099 0.000) 0.099 4.388 ( 0.000 15.084 0.000) 15.084 4.430 ( 0.000 -0.826 0.000) 0.826 4.513 ( 0.000 -5.320 0.000) 5.320 4.583 ( 0.000 -2.283 0.000) 2.283 4.912 ( 0.000 -4.937 0.000) 4.937 4.939 ( 0.000 -8.344 0.000) 8.344 5.031 ( 0.000 -0.636 0.000) 0.636 5.220 ( 0.000 -2.055 0.000) 2.055 5.557 ( 0.000 0.293 0.000) 0.293 ======================= Grid point 6 (5/54) ======================= q-point: ( 0.20 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.418 ( 11.100 13.653 0.000) 17.596 0.534 ( 13.470 11.106 0.000) 17.458 0.911 ( 18.177 13.896 0.000) 22.880 1.041 ( 9.154 4.595 0.000) 10.243 1.233 ( 7.069 12.612 0.000) 14.458 1.245 ( -4.000 4.228 0.000) 5.820 1.517 ( -9.134 0.273 0.000) 9.138 1.559 ( -8.851 4.814 0.000) 10.076 1.872 ( -4.067 1.044 0.000) 4.199 2.002 ( 3.954 4.635 0.000) 6.092 2.019 ( 2.276 0.375 0.000) 2.306 2.058 ( -3.505 5.827 0.000) 6.800 2.305 ( -0.696 -1.788 0.000) 1.919 2.340 ( 9.214 -0.315 0.000) 9.219 2.534 ( -0.593 -4.321 0.000) 4.361 2.639 ( -6.126 -4.642 0.000) 7.686 2.691 ( 3.287 -0.027 0.000) 3.287 2.768 ( 0.739 4.034 0.000) 4.101 2.769 ( 1.936 1.594 0.000) 2.508 2.851 ( 10.527 -4.527 0.000) 11.459 2.883 ( -7.248 -3.188 0.000) 7.918 2.944 ( 3.148 5.639 0.000) 6.458 2.975 ( 2.798 -1.017 0.000) 2.977 3.182 ( 4.704 -0.722 0.000) 4.759 3.324 ( 0.049 -0.631 0.000) 0.633 3.346 ( -0.762 -6.612 0.000) 6.656 3.502 ( -3.517 -3.556 0.000) 5.001 3.544 ( -2.898 -2.632 0.000) 3.915 3.579 ( -1.909 -3.066 0.000) 3.612 3.629 ( -0.127 2.120 0.000) 2.124 3.705 ( 0.030 -5.049 0.000) 5.049 3.749 ( -2.181 0.066 0.000) 2.182 3.772 ( -6.889 3.981 0.000) 7.957 3.778 ( -6.591 4.446 0.000) 7.950 3.915 ( -3.343 3.061 0.000) 4.533 3.959 ( -5.573 -3.214 0.000) 6.433 4.033 ( 1.909 5.824 0.000) 6.129 4.212 ( -5.928 -2.164 0.000) 6.311 4.222 ( 3.548 -1.305 0.000) 3.780 4.425 ( -1.408 2.242 0.000) 2.647 4.456 ( 4.878 12.947 0.000) 13.835 4.573 ( 2.740 -0.476 0.000) 2.781 4.592 ( 1.072 -3.033 0.000) 3.217 4.888 ( -4.577 -7.637 0.000) 8.904 4.975 ( 5.338 -4.244 0.000) 6.819 5.106 ( 6.080 -1.429 0.000) 6.246 5.253 ( 1.212 -1.295 0.000) 1.773 5.432 ( -5.808 0.725 0.000) 5.853 ======================= Grid point 7 (6/54) ======================= q-point: ( 0.40 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( 14.095 9.259 0.000) 16.864 0.873 ( 14.470 7.598 0.000) 16.343 1.008 ( -10.465 4.520 0.000) 11.399 1.130 ( -4.548 10.971 0.000) 11.877 1.259 ( 6.188 2.286 0.000) 6.597 1.365 ( -3.866 2.171 0.000) 4.434 1.393 ( 5.698 -4.357 0.000) 7.173 1.489 ( -0.440 4.591 0.000) 4.612 1.837 ( 3.787 7.391 0.000) 8.305 1.908 ( -2.484 9.788 0.000) 10.098 2.080 ( 2.161 1.960 0.000) 2.918 2.117 ( 0.074 -1.309 0.000) 1.311 2.235 ( -1.782 -1.417 0.000) 2.277 2.375 ( -11.008 -1.839 0.000) 11.160 2.575 ( 6.538 -0.478 0.000) 6.555 2.605 ( 5.722 -6.234 0.000) 8.462 2.696 ( -3.089 -0.525 0.000) 3.134 2.742 ( -5.898 -6.266 0.000) 8.605 2.793 ( 0.720 4.246 0.000) 4.307 2.794 ( 0.703 4.072 0.000) 4.132 3.007 ( 2.689 6.127 0.000) 6.691 3.024 ( 0.989 1.493 0.000) 1.791 3.069 ( 8.726 -3.913 0.000) 9.564 3.232 ( -3.723 0.761 0.000) 3.800 3.337 ( 3.023 0.523 0.000) 3.068 3.398 ( 3.306 -6.088 0.000) 6.928 3.432 ( -0.835 -1.009 0.000) 1.310 3.477 ( 0.263 -3.203 0.000) 3.214 3.543 ( -3.420 -3.487 0.000) 4.884 3.563 ( -5.715 1.739 0.000) 5.974 3.628 ( -3.680 0.926 0.000) 3.795 3.630 ( -4.895 -0.432 0.000) 4.914 3.751 ( 4.068 -1.841 0.000) 4.465 3.775 ( 2.963 -3.982 0.000) 4.964 3.868 ( -2.996 -3.493 0.000) 4.602 3.874 ( -3.048 -1.354 0.000) 3.335 4.060 ( 0.657 4.944 0.000) 4.988 4.094 ( -3.488 3.131 0.000) 4.687 4.290 ( 3.119 2.309 0.000) 3.881 4.364 ( -3.500 3.763 0.000) 5.139 4.557 ( 3.728 7.939 0.000) 8.771 4.599 ( -0.298 3.820 0.000) 3.832 4.639 ( 3.636 -4.079 0.000) 5.464 4.758 ( -6.541 -5.465 0.000) 8.524 5.113 ( 6.326 -3.779 0.000) 7.369 5.225 ( -3.631 -2.111 0.000) 4.200 5.251 ( 6.179 -2.192 0.000) 6.556 5.351 ( -3.062 -2.750 0.000) 4.116 ======================= Grid point 10 (7/54) ======================= q-point: ( 0.00 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( 0.000 17.419 0.000) 17.419 0.811 ( 0.000 18.893 0.000) 18.893 0.946 ( 0.000 3.106 0.000) 3.106 1.091 ( 0.000 10.397 0.000) 10.397 1.388 ( 0.000 1.790 0.000) 1.790 1.470 ( 0.000 16.068 0.000) 16.068 1.757 ( 0.000 11.157 0.000) 11.157 1.787 ( 0.000 -0.749 0.000) 0.749 1.811 ( 0.000 0.758 0.000) 0.758 1.895 ( 0.000 6.191 0.000) 6.191 2.161 ( 0.000 -1.381 0.000) 1.381 2.191 ( 0.000 -3.749 0.000) 3.749 2.310 ( 0.000 12.848 0.000) 12.848 2.434 ( 0.000 9.038 0.000) 9.038 2.499 ( 0.000 -5.392 0.000) 5.392 2.569 ( 0.000 1.776 0.000) 1.776 2.607 ( 0.000 -4.848 0.000) 4.848 2.659 ( 0.000 -1.550 0.000) 1.550 2.794 ( 0.000 2.200 0.000) 2.200 2.829 ( 0.000 3.453 0.000) 3.453 2.835 ( 0.000 -5.022 0.000) 5.022 2.952 ( 0.000 -4.504 0.000) 4.504 3.014 ( 0.000 -3.747 0.000) 3.747 3.078 ( 0.000 7.126 0.000) 7.126 3.192 ( 0.000 -11.243 0.000) 11.243 3.256 ( 0.000 -1.833 0.000) 1.833 3.464 ( 0.000 -4.811 0.000) 4.811 3.496 ( 0.000 -4.099 0.000) 4.099 3.542 ( 0.000 -6.688 0.000) 6.688 3.597 ( 0.000 1.199 0.000) 1.199 3.712 ( 0.000 4.730 0.000) 4.730 3.829 ( 0.000 1.698 0.000) 1.698 3.860 ( 0.000 1.319 0.000) 1.319 3.963 ( 0.000 -5.149 0.000) 5.149 3.985 ( 0.000 3.607 0.000) 3.607 4.069 ( 0.000 -1.145 0.000) 1.145 4.085 ( 0.000 -0.825 0.000) 0.825 4.145 ( 0.000 2.947 0.000) 2.947 4.235 ( 0.000 -1.404 0.000) 1.404 4.366 ( 0.000 -8.141 0.000) 8.141 4.394 ( 0.000 -3.366 0.000) 3.366 4.492 ( 0.000 -2.519 0.000) 2.519 4.717 ( 0.000 -11.359 0.000) 11.359 4.737 ( 0.000 13.914 0.000) 13.914 4.777 ( 0.000 -7.562 0.000) 7.562 5.017 ( 0.000 -0.518 0.000) 0.518 5.167 ( 0.000 -3.130 0.000) 3.130 5.556 ( 0.000 -0.515 0.000) 0.515 ======================= Grid point 11 (8/54) ======================= q-point: ( 0.20 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.723 ( 7.454 14.586 0.000) 16.381 0.811 ( 4.038 13.284 0.000) 13.885 1.057 ( 5.804 0.547 0.000) 5.830 1.159 ( 5.943 6.447 0.000) 8.769 1.396 ( -1.187 1.076 0.000) 1.602 1.439 ( -4.649 11.634 0.000) 12.529 1.641 ( -5.146 10.754 0.000) 11.922 1.737 ( -1.012 12.356 0.000) 12.398 1.857 ( 1.472 0.297 0.000) 1.502 2.001 ( 4.222 -0.141 0.000) 4.224 2.126 ( -1.269 3.751 0.000) 3.960 2.159 ( -3.037 0.167 0.000) 3.041 2.315 ( -4.301 3.647 0.000) 5.639 2.368 ( 4.593 1.740 0.000) 4.912 2.438 ( -4.222 -3.988 0.000) 5.807 2.561 ( -3.564 -1.063 0.000) 3.720 2.674 ( 6.455 -4.731 0.000) 8.003 2.754 ( 5.128 2.818 0.000) 5.851 2.809 ( -6.063 -2.257 0.000) 6.469 2.846 ( 0.853 2.392 0.000) 2.540 2.871 ( 5.686 3.719 0.000) 6.794 2.917 ( 3.540 -3.578 0.000) 5.033 3.096 ( 1.773 5.389 0.000) 5.673 3.131 ( 6.394 -4.351 0.000) 7.734 3.195 ( 1.611 -9.605 0.000) 9.739 3.227 ( -1.680 -2.976 0.000) 3.417 3.400 ( -3.352 -4.925 0.000) 5.957 3.536 ( -0.446 -0.226 0.000) 0.499 3.574 ( 0.302 -1.259 0.000) 1.295 3.601 ( 4.267 -3.871 0.000) 5.761 3.646 ( -5.287 2.673 0.000) 5.924 3.767 ( -5.441 0.884 0.000) 5.512 3.844 ( -6.288 1.082 0.000) 6.380 3.850 ( -4.470 3.342 0.000) 5.581 3.923 ( -5.531 0.172 0.000) 5.534 3.932 ( -6.339 -0.750 0.000) 6.383 4.141 ( 3.801 1.001 0.000) 3.930 4.155 ( 1.379 -1.142 0.000) 1.790 4.175 ( -3.631 -1.733 0.000) 4.024 4.416 ( -0.200 -3.473 0.000) 3.479 4.491 ( 7.274 -6.392 0.000) 9.684 4.515 ( 1.376 -3.222 0.000) 3.504 4.693 ( -1.791 -9.135 0.000) 9.309 4.719 ( 0.340 6.776 0.000) 6.784 4.888 ( 6.848 -0.239 0.000) 6.852 5.069 ( 4.729 -2.052 0.000) 5.155 5.201 ( 2.146 -3.518 0.000) 4.121 5.456 ( -7.719 1.050 0.000) 7.791 ======================= Grid point 12 (9/54) ======================= q-point: ( 0.40 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.918 ( 9.337 9.199 0.000) 13.107 0.994 ( 9.208 1.571 0.000) 9.341 1.121 ( -0.201 7.281 0.000) 7.284 1.263 ( -5.284 2.542 0.000) 5.864 1.329 ( -1.381 5.111 0.000) 5.294 1.345 ( 2.655 -0.019 0.000) 2.656 1.517 ( -3.144 10.586 0.000) 11.043 1.657 ( -8.749 9.134 0.000) 12.648 1.936 ( 6.342 3.213 0.000) 7.109 2.034 ( -0.429 0.040 0.000) 0.430 2.118 ( -0.083 -0.589 0.000) 0.594 2.135 ( -1.285 3.257 0.000) 3.501 2.269 ( 2.320 6.626 0.000) 7.021 2.395 ( -5.270 4.335 0.000) 6.824 2.439 ( 4.123 -7.985 0.000) 8.987 2.517 ( -0.304 -5.567 0.000) 5.575 2.700 ( -0.965 3.381 0.000) 3.516 2.759 ( -1.317 3.071 0.000) 3.341 2.811 ( 1.837 -1.821 0.000) 2.587 2.849 ( -0.842 -0.791 0.000) 1.155 2.970 ( 2.541 -1.890 0.000) 3.167 2.979 ( 1.454 -3.664 0.000) 3.942 3.177 ( 5.625 5.701 0.000) 8.008 3.255 ( 2.259 -1.350 0.000) 2.631 3.260 ( 4.525 -5.723 0.000) 7.296 3.269 ( 3.844 -4.933 0.000) 6.254 3.358 ( -0.249 -3.090 0.000) 3.100 3.424 ( -5.788 0.779 0.000) 5.840 3.557 ( -0.921 3.185 0.000) 3.316 3.574 ( -2.926 -3.854 0.000) 4.839 3.620 ( -6.858 -0.155 0.000) 6.860 3.657 ( -8.648 2.597 0.000) 9.029 3.704 ( 4.445 -1.500 0.000) 4.691 3.758 ( -0.317 0.763 0.000) 0.826 3.839 ( -1.749 0.887 0.000) 1.961 3.867 ( -2.637 0.089 0.000) 2.639 4.142 ( 0.102 1.396 0.000) 1.400 4.151 ( -0.349 3.251 0.000) 3.270 4.252 ( 4.972 -5.033 0.000) 7.075 4.358 ( -4.322 -4.437 0.000) 6.194 4.544 ( 1.505 -4.107 0.000) 4.374 4.577 ( -0.435 -6.155 0.000) 6.171 4.684 ( 1.904 -1.304 0.000) 2.308 4.721 ( -0.725 4.138 0.000) 4.201 5.049 ( 7.654 -0.175 0.000) 7.656 5.192 ( 5.459 -3.374 0.000) 6.417 5.197 ( -4.191 -1.008 0.000) 4.310 5.295 ( -5.340 -1.704 0.000) 5.605 ======================= Grid point 15 (10/54) ======================= q-point: ( 0.00 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( 0.000 -9.439 0.000) 9.439 0.946 ( 0.000 9.138 0.000) 9.138 1.194 ( 0.000 17.754 0.000) 17.754 1.310 ( 0.000 9.631 0.000) 9.631 1.369 ( 0.000 1.570 0.000) 1.570 1.680 ( 0.000 -0.230 0.000) 0.230 1.765 ( 0.000 -0.559 0.000) 0.559 1.995 ( 0.000 17.159 0.000) 17.159 2.002 ( 0.000 8.585 0.000) 8.585 2.007 ( 0.000 3.187 0.000) 3.187 2.116 ( 0.000 -3.131 0.000) 3.131 2.130 ( 0.000 -2.321 0.000) 2.321 2.405 ( 0.000 -2.411 0.000) 2.411 2.504 ( 0.000 5.909 0.000) 5.909 2.523 ( 0.000 2.879 0.000) 2.879 2.543 ( 0.000 -0.158 0.000) 0.158 2.627 ( 0.000 -1.823 0.000) 1.823 2.655 ( 0.000 3.410 0.000) 3.410 2.758 ( 0.000 -5.497 0.000) 5.497 2.819 ( 0.000 0.233 0.000) 0.233 2.835 ( 0.000 -6.556 0.000) 6.556 2.891 ( 0.000 2.194 0.000) 2.194 2.941 ( 0.000 -7.120 0.000) 7.120 3.004 ( 0.000 1.957 0.000) 1.957 3.187 ( 0.000 2.988 0.000) 2.988 3.315 ( 0.000 6.066 0.000) 6.066 3.334 ( 0.000 -7.656 0.000) 7.656 3.390 ( 0.000 -6.200 0.000) 6.200 3.427 ( 0.000 -2.668 0.000) 2.668 3.618 ( 0.000 0.081 0.000) 0.081 3.724 ( 0.000 -5.305 0.000) 5.305 3.829 ( 0.000 -2.011 0.000) 2.011 3.865 ( 0.000 -0.717 0.000) 0.717 3.908 ( 0.000 1.397 0.000) 1.397 4.007 ( 0.000 -0.378 0.000) 0.378 4.073 ( 0.000 -0.931 0.000) 0.931 4.092 ( 0.000 2.257 0.000) 2.257 4.175 ( 0.000 0.370 0.000) 0.370 4.191 ( 0.000 -3.650 0.000) 3.650 4.208 ( 0.000 -5.842 0.000) 5.842 4.258 ( 0.000 -7.995 0.000) 7.995 4.475 ( 0.000 1.296 0.000) 1.296 4.547 ( 0.000 -4.285 0.000) 4.285 4.620 ( 0.000 -6.956 0.000) 6.956 4.924 ( 0.000 2.027 0.000) 2.027 5.056 ( 0.000 5.709 0.000) 5.709 5.089 ( 0.000 -4.293 0.000) 4.293 5.534 ( 0.000 -1.510 0.000) 1.510 ======================= Grid point 16 (11/54) ======================= q-point: ( 0.20 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( 1.981 -7.700 0.000) 7.950 0.966 ( 1.690 5.567 0.000) 5.818 1.199 ( 1.296 14.001 0.000) 14.060 1.257 ( -0.675 3.912 0.000) 3.970 1.451 ( 2.368 5.492 0.000) 5.980 1.610 ( -5.401 3.660 0.000) 6.524 1.766 ( -0.544 3.233 0.000) 3.279 1.963 ( -0.708 7.777 0.000) 7.809 2.004 ( -2.972 10.016 0.000) 10.448 2.018 ( 0.613 2.292 0.000) 2.373 2.105 ( 0.192 -3.397 0.000) 3.402 2.126 ( -2.752 -3.221 0.000) 4.237 2.353 ( -3.741 -1.793 0.000) 4.149 2.367 ( -4.480 1.259 0.000) 4.654 2.470 ( -0.757 6.739 0.000) 6.781 2.562 ( 1.554 -4.595 0.000) 4.851 2.613 ( -1.211 4.048 0.000) 4.225 2.748 ( -1.446 -7.643 0.000) 7.779 2.780 ( 7.034 -1.267 0.000) 7.147 2.832 ( 3.089 -3.202 0.000) 4.449 2.886 ( -3.216 1.273 0.000) 3.459 2.957 ( 4.646 2.994 0.000) 5.527 3.035 ( 7.275 -3.079 0.000) 7.900 3.076 ( 7.187 -0.065 0.000) 7.188 3.078 ( -3.704 -4.764 0.000) 6.035 3.286 ( -1.418 5.798 0.000) 5.969 3.365 ( -0.965 2.391 0.000) 2.578 3.435 ( 2.822 -6.631 0.000) 7.206 3.501 ( 6.648 -5.129 0.000) 8.397 3.594 ( -2.443 1.458 0.000) 2.845 3.684 ( -3.596 -1.830 0.000) 4.035 3.763 ( -5.250 -1.467 0.000) 5.451 3.856 ( -4.496 1.315 0.000) 4.684 3.874 ( -0.347 -2.425 0.000) 2.450 3.929 ( -8.853 1.871 0.000) 9.048 3.952 ( -3.736 1.256 0.000) 3.942 4.053 ( -0.600 -3.147 0.000) 3.203 4.132 ( -1.721 -2.431 0.000) 2.979 4.225 ( 1.527 2.947 0.000) 3.319 4.256 ( -0.641 -10.339 0.000) 10.359 4.358 ( 7.168 -5.242 0.000) 8.880 4.466 ( 0.253 -1.778 0.000) 1.796 4.581 ( 2.459 -1.970 0.000) 3.151 4.671 ( 3.038 -4.684 0.000) 5.583 4.995 ( 5.666 0.090 0.000) 5.667 5.058 ( 0.609 5.297 0.000) 5.332 5.111 ( 1.652 -4.991 0.000) 5.257 5.465 ( -5.881 -0.200 0.000) 5.884 ======================= Grid point 17 (12/54) ======================= q-point: ( 0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( 3.401 -6.793 0.000) 7.597 0.986 ( -0.696 -3.468 0.000) 3.537 1.277 ( 5.623 7.371 0.000) 9.271 1.322 ( 5.919 3.051 0.000) 6.659 1.418 ( -4.350 7.142 0.000) 8.362 1.482 ( -6.100 8.153 0.000) 10.182 1.723 ( -1.599 9.098 0.000) 9.237 1.812 ( -9.707 5.724 0.000) 11.269 2.004 ( 1.896 2.442 0.000) 3.091 2.020 ( -0.308 -0.216 0.000) 0.376 2.089 ( 2.844 0.145 0.000) 2.848 2.169 ( 1.532 -1.596 0.000) 2.212 2.262 ( -2.917 -2.185 0.000) 3.645 2.313 ( -2.743 -7.933 0.000) 8.394 2.521 ( 4.215 10.395 0.000) 11.218 2.576 ( -1.034 4.728 0.000) 4.840 2.655 ( 4.899 -7.569 0.000) 9.016 2.737 ( 0.199 -5.488 0.000) 5.492 2.780 ( -4.029 -0.680 0.000) 4.086 2.852 ( -7.098 -2.851 0.000) 7.649 2.908 ( 3.448 -0.770 0.000) 3.533 2.909 ( 2.548 -1.721 0.000) 3.075 3.164 ( 4.660 -2.046 0.000) 5.090 3.206 ( 2.471 -2.498 0.000) 3.513 3.218 ( 7.267 -0.155 0.000) 7.269 3.281 ( 0.557 3.665 0.000) 3.707 3.368 ( 2.810 3.196 0.000) 4.256 3.453 ( -2.222 -0.467 0.000) 2.270 3.522 ( -2.339 0.692 0.000) 2.439 3.561 ( -3.903 -3.810 0.000) 5.455 3.608 ( -1.067 1.378 0.000) 1.743 3.692 ( -2.347 1.267 0.000) 2.667 3.736 ( -3.000 2.469 0.000) 3.886 3.777 ( -1.748 1.445 0.000) 2.268 3.862 ( -1.030 -0.684 0.000) 1.237 3.878 ( -2.813 1.864 0.000) 3.375 4.082 ( 2.613 -7.734 0.000) 8.163 4.126 ( -0.483 -4.668 0.000) 4.693 4.220 ( -1.204 -5.302 0.000) 5.437 4.226 ( -0.840 1.655 0.000) 1.856 4.467 ( 2.193 -4.108 0.000) 4.656 4.479 ( 0.416 -2.355 0.000) 2.392 4.647 ( 3.508 -1.569 0.000) 3.843 4.703 ( -0.761 -3.327 0.000) 3.413 5.093 ( 2.735 -2.126 0.000) 3.464 5.133 ( -0.305 -4.915 0.000) 4.924 5.141 ( 6.967 2.891 0.000) 7.543 5.307 ( -7.919 1.815 0.000) 8.124 ======================= Grid point 20 (13/54) ======================= q-point: ( 0.00 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( 0.000 -11.233 0.000) 11.233 0.925 ( 0.000 -7.788 0.000) 7.788 1.436 ( 0.000 1.652 0.000) 1.652 1.544 ( 0.000 15.387 0.000) 15.387 1.565 ( 0.000 14.161 0.000) 14.161 1.581 ( 0.000 -7.458 0.000) 7.458 1.818 ( 0.000 6.372 0.000) 6.372 2.005 ( 0.000 -1.944 0.000) 1.944 2.059 ( 0.000 -2.986 0.000) 2.986 2.059 ( 0.000 -3.872 0.000) 3.872 2.112 ( 0.000 3.928 0.000) 3.928 2.329 ( 0.000 12.869 0.000) 12.869 2.428 ( 0.000 3.546 0.000) 3.546 2.452 ( 0.000 -10.984 0.000) 10.984 2.570 ( 0.000 -3.611 0.000) 3.611 2.599 ( 0.000 3.207 0.000) 3.207 2.603 ( 0.000 3.865 0.000) 3.865 2.686 ( 0.000 -6.069 0.000) 6.069 2.708 ( 0.000 -2.875 0.000) 2.875 2.737 ( 0.000 6.894 0.000) 6.894 2.817 ( 0.000 0.141 0.000) 0.141 2.826 ( 0.000 2.293 0.000) 2.293 2.927 ( 0.000 1.275 0.000) 1.275 3.139 ( 0.000 5.721 0.000) 5.721 3.154 ( 0.000 -9.198 0.000) 9.198 3.155 ( 0.000 -4.994 0.000) 4.994 3.238 ( 0.000 -8.199 0.000) 8.199 3.378 ( 0.000 -1.033 0.000) 1.033 3.522 ( 0.000 8.923 0.000) 8.923 3.545 ( 0.000 -5.057 0.000) 5.057 3.666 ( 0.000 0.066 0.000) 0.066 3.750 ( 0.000 -4.523 0.000) 4.523 3.837 ( 0.000 -1.837 0.000) 1.837 3.900 ( 0.000 -2.845 0.000) 2.845 4.006 ( 0.000 0.243 0.000) 0.243 4.026 ( 0.000 -2.595 0.000) 2.595 4.042 ( 0.000 -6.874 0.000) 6.874 4.124 ( 0.000 0.655 0.000) 0.655 4.154 ( 0.000 -0.232 0.000) 0.232 4.192 ( 0.000 -0.861 0.000) 0.861 4.204 ( 0.000 2.506 0.000) 2.506 4.499 ( 0.000 -1.019 0.000) 1.019 4.503 ( 0.000 -4.029 0.000) 4.029 4.531 ( 0.000 3.488 0.000) 3.488 4.912 ( 0.000 -1.633 0.000) 1.633 4.994 ( 0.000 -4.451 0.000) 4.451 5.164 ( 0.000 3.416 0.000) 3.416 5.498 ( 0.000 -1.789 0.000) 1.789 ======================= Grid point 21 (14/54) ======================= q-point: ( 0.20 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.659 ( 3.213 -10.913 0.000) 11.376 0.898 ( -2.387 -8.651 0.000) 8.974 1.400 ( -1.783 6.039 0.000) 6.296 1.479 ( -3.822 8.734 0.000) 9.533 1.554 ( -0.509 5.347 0.000) 5.371 1.593 ( 0.167 -0.917 0.000) 0.932 1.897 ( 4.036 8.286 0.000) 9.217 2.010 ( 0.521 -1.489 0.000) 1.578 2.030 ( -2.495 -4.323 0.000) 4.991 2.067 ( -0.772 -0.227 0.000) 0.805 2.106 ( 0.411 6.235 0.000) 6.248 2.224 ( -8.695 10.425 0.000) 13.576 2.343 ( -6.238 -0.712 0.000) 6.278 2.378 ( -4.886 -2.320 0.000) 5.409 2.498 ( 0.691 2.634 0.000) 2.723 2.513 ( -4.454 -7.516 0.000) 8.737 2.575 ( -1.712 -3.615 0.000) 4.000 2.672 ( -2.960 -6.456 0.000) 7.103 2.767 ( 5.443 1.147 0.000) 5.563 2.815 ( 7.352 7.810 0.000) 10.726 2.888 ( 2.555 -1.161 0.000) 2.807 2.917 ( -9.033 -7.285 0.000) 11.605 3.012 ( 0.972 -2.059 0.000) 2.277 3.018 ( 9.545 1.118 0.000) 9.611 3.110 ( 5.445 1.619 0.000) 5.680 3.338 ( 6.259 -1.137 0.000) 6.362 3.371 ( 5.164 -3.128 0.000) 6.038 3.380 ( 0.660 -0.232 0.000) 0.699 3.495 ( -0.127 6.252 0.000) 6.253 3.587 ( 2.520 -2.838 0.000) 3.795 3.638 ( -2.536 0.156 0.000) 2.540 3.697 ( -3.388 -4.134 0.000) 5.345 3.808 ( -2.284 -2.963 0.000) 3.741 3.851 ( -2.858 -2.800 0.000) 4.001 3.952 ( -4.555 0.690 0.000) 4.607 3.963 ( -4.533 0.910 0.000) 4.624 4.064 ( -3.270 2.396 0.000) 4.054 4.065 ( -2.304 -6.150 0.000) 6.568 4.094 ( 0.766 -1.575 0.000) 1.752 4.273 ( 2.032 1.629 0.000) 2.604 4.285 ( 6.162 -2.033 0.000) 6.489 4.414 ( -1.837 -3.192 0.000) 3.683 4.570 ( 4.357 0.519 0.000) 4.388 4.630 ( 3.552 1.086 0.000) 3.714 4.942 ( 2.531 -3.363 0.000) 4.209 5.000 ( 0.541 -5.421 0.000) 5.448 5.169 ( 0.826 3.589 0.000) 3.683 5.451 ( -4.067 -0.960 0.000) 4.179 ======================= Grid point 22 (15/54) ======================= q-point: ( 0.40 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.743 ( 4.095 -10.375 0.000) 11.154 0.829 ( -3.671 -9.858 0.000) 10.520 1.398 ( 1.137 3.967 0.000) 4.126 1.420 ( -1.340 5.313 0.000) 5.479 1.555 ( 1.041 4.389 0.000) 4.511 1.588 ( -0.893 1.514 0.000) 1.758 1.864 ( -3.503 1.693 0.000) 3.890 1.911 ( -8.397 4.078 0.000) 9.335 2.031 ( 1.604 3.878 0.000) 4.196 2.037 ( 1.084 1.028 0.000) 1.494 2.141 ( 0.622 3.511 0.000) 3.566 2.168 ( 2.561 5.111 0.000) 5.717 2.231 ( -1.952 2.426 0.000) 3.114 2.312 ( -4.353 3.535 0.000) 5.607 2.491 ( 1.822 -9.254 0.000) 9.431 2.494 ( 2.445 -6.758 0.000) 7.187 2.569 ( -2.130 -6.445 0.000) 6.788 2.594 ( -3.977 -7.414 0.000) 8.414 2.789 ( -1.308 -2.302 0.000) 2.648 2.819 ( -2.347 1.584 0.000) 2.831 2.904 ( 3.024 0.177 0.000) 3.029 2.936 ( 2.000 3.012 0.000) 3.616 3.090 ( 5.329 -7.465 0.000) 9.172 3.152 ( 1.359 0.557 0.000) 1.468 3.267 ( 6.013 3.422 0.000) 6.918 3.343 ( -2.372 1.823 0.000) 2.992 3.438 ( 4.405 2.843 0.000) 5.243 3.445 ( 1.755 0.029 0.000) 1.755 3.489 ( -3.157 -2.655 0.000) 4.125 3.554 ( -4.961 1.283 0.000) 5.124 3.634 ( 3.955 1.556 0.000) 4.250 3.710 ( 2.897 0.067 0.000) 2.898 3.768 ( -1.323 -0.043 0.000) 1.323 3.819 ( -3.086 2.527 0.000) 3.988 3.846 ( -3.377 0.135 0.000) 3.380 3.855 ( -1.516 -4.362 0.000) 4.618 3.996 ( -2.272 0.351 0.000) 2.299 4.002 ( -2.132 -4.224 0.000) 4.732 4.165 ( 3.732 -1.458 0.000) 4.007 4.243 ( -3.198 0.092 0.000) 3.199 4.400 ( 3.581 -2.660 0.000) 4.460 4.429 ( 0.783 -2.873 0.000) 2.978 4.642 ( 2.125 1.416 0.000) 2.554 4.667 ( -0.027 0.801 0.000) 0.801 4.997 ( 1.826 -5.525 0.000) 5.819 5.012 ( 0.255 -6.327 0.000) 6.332 5.221 ( 4.161 2.914 0.000) 5.080 5.337 ( -5.846 0.921 0.000) 5.918 ======================= Grid point 25 (16/54) ======================= q-point: ( 0.00 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.435 ( 0.000 -5.293 0.000) 5.293 0.764 ( 0.000 -5.324 0.000) 5.324 1.427 ( 0.000 -0.963 0.000) 0.963 1.439 ( 0.000 -4.481 0.000) 4.481 1.807 ( 0.000 8.434 0.000) 8.434 1.838 ( 0.000 10.018 0.000) 10.018 1.967 ( 0.000 4.420 0.000) 4.420 1.974 ( 0.000 -0.567 0.000) 0.567 1.998 ( 0.000 -2.462 0.000) 2.462 2.001 ( 0.000 -0.251 0.000) 0.251 2.181 ( 0.000 -3.469 0.000) 3.469 2.267 ( 0.000 1.220 0.000) 1.220 2.430 ( 0.000 -3.349 0.000) 3.349 2.474 ( 0.000 1.607 0.000) 1.607 2.511 ( 0.000 -5.333 0.000) 5.333 2.535 ( 0.000 -9.188 0.000) 9.188 2.552 ( 0.000 1.931 0.000) 1.931 2.718 ( 0.000 8.298 0.000) 8.298 2.761 ( 0.000 5.772 0.000) 5.772 2.850 ( 0.000 3.604 0.000) 3.604 2.897 ( 0.000 4.987 0.000) 4.987 2.950 ( 0.000 1.294 0.000) 1.294 2.972 ( 0.000 -7.725 0.000) 7.725 2.988 ( 0.000 8.586 0.000) 8.586 3.020 ( 0.000 -6.403 0.000) 6.403 3.066 ( 0.000 -7.262 0.000) 7.262 3.147 ( 0.000 -4.608 0.000) 4.608 3.314 ( 0.000 -3.526 0.000) 3.526 3.511 ( 0.000 0.956 0.000) 0.956 3.634 ( 0.000 0.580 0.000) 0.580 3.676 ( 0.000 0.614 0.000) 0.614 3.733 ( 0.000 3.360 0.000) 3.360 3.802 ( 0.000 -1.103 0.000) 1.103 3.827 ( 0.000 -2.936 0.000) 2.936 3.936 ( 0.000 -3.403 0.000) 3.403 3.994 ( 0.000 -0.598 0.000) 0.598 4.012 ( 0.000 0.227 0.000) 0.227 4.126 ( 0.000 -0.137 0.000) 0.137 4.157 ( 0.000 0.181 0.000) 0.181 4.183 ( 0.000 -0.156 0.000) 0.156 4.250 ( 0.000 1.374 0.000) 1.374 4.451 ( 0.000 -1.106 0.000) 1.106 4.492 ( 0.000 0.033 0.000) 0.033 4.597 ( 0.000 2.116 0.000) 2.116 4.879 ( 0.000 -1.120 0.000) 1.120 4.920 ( 0.000 -2.124 0.000) 2.124 5.202 ( 0.000 0.609 0.000) 0.609 5.468 ( 0.000 -0.829 0.000) 0.829 ======================= Grid point 26 (17/54) ======================= q-point: ( 0.20 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.473 ( 3.233 -5.477 0.000) 6.360 0.727 ( -3.062 -5.513 0.000) 6.306 1.430 ( -0.301 -3.823 0.000) 3.835 1.437 ( 1.127 -0.245 0.000) 1.154 1.702 ( -7.664 5.719 0.000) 9.562 1.755 ( -4.739 7.266 0.000) 8.675 1.935 ( -4.551 -0.877 0.000) 4.635 1.986 ( 1.140 -0.651 0.000) 1.313 2.056 ( 4.941 -0.953 0.000) 5.032 2.070 ( 4.775 3.452 0.000) 5.892 2.206 ( 1.918 -4.861 0.000) 5.226 2.282 ( 1.359 7.147 0.000) 7.275 2.331 ( -10.976 0.797 0.000) 11.005 2.428 ( -5.178 -5.386 0.000) 7.471 2.454 ( -5.057 6.933 0.000) 8.581 2.504 ( -2.367 -7.905 0.000) 8.252 2.526 ( -3.203 4.352 0.000) 5.404 2.583 ( -0.947 3.995 0.000) 4.106 2.733 ( 2.300 -4.197 0.000) 4.786 2.741 ( -8.138 -8.678 0.000) 11.896 2.885 ( 0.684 0.510 0.000) 0.853 2.906 ( -6.493 -4.657 0.000) 7.990 2.953 ( 3.192 3.048 0.000) 4.413 3.092 ( 9.665 5.125 0.000) 10.940 3.175 ( 7.716 3.340 0.000) 8.408 3.266 ( 10.336 -4.609 0.000) 11.317 3.325 ( 9.253 -1.436 0.000) 9.364 3.356 ( 3.643 -2.090 0.000) 4.200 3.557 ( 3.555 0.149 0.000) 3.558 3.563 ( -5.418 0.059 0.000) 5.419 3.657 ( -1.649 1.034 0.000) 1.946 3.689 ( -1.946 3.231 0.000) 3.771 3.754 ( -3.013 -2.477 0.000) 3.901 3.782 ( -2.792 -2.680 0.000) 3.870 3.967 ( -1.872 -0.742 0.000) 2.014 3.976 ( -0.157 -1.597 0.000) 1.605 3.977 ( -3.353 0.967 0.000) 3.490 4.092 ( -1.257 0.339 0.000) 1.302 4.100 ( -2.506 0.857 0.000) 2.648 4.258 ( 5.050 -0.731 0.000) 5.102 4.293 ( 2.620 0.409 0.000) 2.652 4.360 ( -4.638 -1.486 0.000) 4.870 4.593 ( 6.544 1.215 0.000) 6.655 4.682 ( 4.325 2.577 0.000) 5.035 4.873 ( -0.308 -2.667 0.000) 2.685 4.904 ( -1.241 -3.006 0.000) 3.252 5.211 ( 1.068 0.787 0.000) 1.327 5.433 ( -3.061 -0.540 0.000) 3.108 ======================= Grid point 27 (18/54) ======================= q-point: ( 0.40 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( 4.149 -5.710 0.000) 7.058 0.647 ( -3.968 -5.751 0.000) 6.987 1.446 ( 1.993 -1.348 0.000) 2.406 1.478 ( 1.592 3.496 0.000) 3.841 1.568 ( -3.153 -2.453 0.000) 3.994 1.628 ( -5.907 2.342 0.000) 6.354 1.875 ( 0.598 1.327 0.000) 1.455 1.976 ( -6.048 1.553 0.000) 6.244 2.084 ( -0.391 3.886 0.000) 3.905 2.125 ( -0.775 3.951 0.000) 4.026 2.215 ( 4.941 -0.550 0.000) 4.971 2.248 ( 2.255 -2.852 0.000) 3.636 2.305 ( 0.703 2.902 0.000) 2.985 2.355 ( -3.923 -5.367 0.000) 6.648 2.392 ( 0.022 4.660 0.000) 4.660 2.428 ( -3.054 -1.207 0.000) 3.284 2.456 ( -1.951 4.551 0.000) 4.951 2.496 ( -5.234 1.386 0.000) 5.414 2.673 ( 0.611 -7.253 0.000) 7.279 2.720 ( -3.564 -10.114 0.000) 10.723 2.927 ( 4.727 1.547 0.000) 4.974 2.972 ( 8.346 -3.010 0.000) 8.872 2.993 ( -0.621 1.470 0.000) 1.596 3.155 ( -5.220 -0.561 0.000) 5.250 3.321 ( 5.680 1.282 0.000) 5.823 3.381 ( 1.375 2.271 0.000) 2.654 3.430 ( 1.152 -2.144 0.000) 2.433 3.443 ( 0.565 -0.195 0.000) 0.597 3.494 ( 1.100 1.207 0.000) 1.633 3.570 ( -3.479 0.436 0.000) 3.506 3.671 ( 3.812 1.488 0.000) 4.092 3.694 ( 1.440 -0.841 0.000) 1.667 3.755 ( 3.409 -0.471 0.000) 3.441 3.772 ( 1.542 -2.605 0.000) 3.027 3.874 ( -4.301 1.550 0.000) 4.572 3.877 ( -4.532 2.135 0.000) 5.010 3.956 ( -0.201 -1.070 0.000) 1.089 4.017 ( -4.737 0.718 0.000) 4.791 4.153 ( 4.302 0.072 0.000) 4.303 4.246 ( -4.165 0.353 0.000) 4.179 4.350 ( 2.707 -1.755 0.000) 3.227 4.364 ( 1.301 -2.514 0.000) 2.831 4.705 ( 3.065 3.884 0.000) 4.947 4.732 ( 0.325 4.575 0.000) 4.587 4.876 ( 0.383 -5.622 0.000) 5.635 4.882 ( -0.500 -5.386 0.000) 5.409 5.258 ( 3.300 0.778 0.000) 3.391 5.347 ( -4.448 0.154 0.000) 4.450 ======================= Grid point 55 (19/54) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.134 ( 0.000 0.000 5.232) 5.232 0.143 ( 0.000 0.000 5.560) 5.560 0.285 ( 0.000 0.000 11.467) 11.467 0.816 ( 0.000 0.000 -1.229) 1.229 0.911 ( 0.000 0.000 -1.082) 1.082 1.195 ( 0.000 0.000 -5.166) 5.166 1.740 ( 0.000 0.000 0.131) 0.131 1.768 ( 0.000 0.000 -2.198) 2.198 1.785 ( 0.000 0.000 0.024) 0.024 1.904 ( 0.000 0.000 0.194) 0.194 1.921 ( 0.000 0.000 3.359) 3.359 2.023 ( 0.000 0.000 -0.306) 0.306 2.229 ( 0.000 0.000 -0.426) 0.426 2.304 ( 0.000 0.000 0.840) 0.840 2.608 ( 0.000 0.000 -0.436) 0.436 2.649 ( 0.000 0.000 0.229) 0.229 2.671 ( 0.000 0.000 -0.234) 0.234 2.694 ( 0.000 0.000 1.064) 1.064 2.735 ( 0.000 0.000 0.356) 0.356 2.779 ( 0.000 0.000 0.389) 0.389 2.790 ( 0.000 0.000 0.310) 0.310 2.898 ( 0.000 0.000 -0.046) 0.046 3.029 ( 0.000 0.000 -2.139) 2.139 3.186 ( 0.000 0.000 0.233) 0.233 3.306 ( 0.000 0.000 1.702) 1.702 3.396 ( 0.000 0.000 -0.162) 0.162 3.546 ( 0.000 0.000 1.471) 1.471 3.565 ( 0.000 0.000 -0.294) 0.294 3.590 ( 0.000 0.000 -0.340) 0.340 3.608 ( 0.000 0.000 0.086) 0.086 3.686 ( 0.000 0.000 -4.407) 4.407 3.792 ( 0.000 0.000 0.060) 0.060 3.831 ( 0.000 0.000 -0.055) 0.055 3.843 ( 0.000 0.000 0.150) 0.150 3.922 ( 0.000 0.000 4.980) 4.980 4.091 ( 0.000 0.000 -1.428) 1.428 4.136 ( 0.000 0.000 -1.173) 1.173 4.142 ( 0.000 0.000 0.483) 0.483 4.164 ( 0.000 0.000 0.084) 0.084 4.165 ( 0.000 0.000 -2.384) 2.384 4.345 ( 0.000 0.000 -0.045) 0.045 4.446 ( 0.000 0.000 0.503) 0.503 4.599 ( 0.000 0.000 2.177) 2.177 4.952 ( 0.000 0.000 -1.152) 1.152 4.992 ( 0.000 0.000 0.057) 0.057 5.026 ( 0.000 0.000 -0.280) 0.280 5.154 ( 0.000 0.000 0.043) 0.043 5.248 ( 0.000 0.000 0.190) 0.190 ======================= Grid point 56 (20/54) ======================= q-point: ( 0.20 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.194 ( 7.981 0.000 -1.679) 8.156 0.435 ( 17.082 0.000 1.678) 17.164 0.699 ( 26.085 0.000 -1.676) 26.139 0.953 ( 3.065 0.000 -0.868) 3.186 1.099 ( 15.245 0.000 0.219) 15.247 1.152 ( -0.829 0.000 -3.601) 3.696 1.517 ( -7.724 0.000 0.410) 7.735 1.554 ( -10.120 0.000 1.579) 10.242 1.820 ( -6.505 0.000 0.127) 6.506 1.935 ( -7.027 0.000 -0.298) 7.033 2.003 ( 6.361 0.000 0.815) 6.413 2.042 ( 6.506 0.000 -0.547) 6.529 2.343 ( -0.572 0.000 0.578) 0.813 2.364 ( 8.966 0.000 0.705) 8.993 2.587 ( 0.637 0.000 -0.450) 0.780 2.686 ( 2.471 0.000 0.123) 2.474 2.695 ( 1.694 0.000 -0.126) 1.698 2.704 ( -6.957 0.000 -1.305) 7.079 2.757 ( 1.718 0.000 0.715) 1.861 2.816 ( 2.271 0.000 0.338) 2.296 2.915 ( 1.017 0.000 0.025) 1.017 2.946 ( -3.206 0.000 -1.664) 3.612 2.983 ( 9.233 0.000 -4.950) 10.476 3.208 ( 2.216 0.000 0.088) 2.218 3.320 ( 0.204 0.000 1.519) 1.533 3.402 ( 0.607 0.000 -0.071) 0.611 3.528 ( 0.546 0.000 -0.551) 0.776 3.533 ( -4.208 0.000 -0.371) 4.224 3.587 ( -1.643 0.000 -0.463) 1.707 3.631 ( 2.053 0.000 0.576) 2.132 3.694 ( -6.605 0.000 0.049) 6.605 3.701 ( 3.150 0.000 -1.029) 3.314 3.806 ( -7.536 0.000 0.764) 7.574 3.844 ( 3.777 0.000 0.056) 3.777 3.852 ( -7.725 0.000 5.329) 9.384 3.951 ( 3.730 0.000 0.065) 3.731 4.036 ( -3.859 0.000 0.434) 3.883 4.168 ( 0.656 0.000 0.053) 0.658 4.202 ( -5.078 0.000 -5.004) 7.129 4.327 ( -1.637 0.000 -0.041) 1.638 4.356 ( 6.755 0.000 0.899) 6.814 4.570 ( 6.672 0.000 -2.089) 6.991 4.614 ( 0.080 0.000 3.059) 3.060 4.905 ( -2.339 0.000 -4.780) 5.321 5.011 ( 0.845 0.000 -0.947) 1.269 5.082 ( 4.723 0.000 -2.519) 5.352 5.273 ( 3.374 0.000 -0.042) 3.374 5.302 ( 6.128 0.000 -3.913) 7.271 ======================= Grid point 57 (21/54) ======================= q-point: ( 0.40 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( 16.534 0.000 -7.289) 18.070 0.782 ( 13.626 0.000 0.588) 13.639 0.852 ( -13.821 0.000 -6.687) 15.354 0.975 ( -3.096 0.000 -0.222) 3.104 1.192 ( 10.762 0.000 -2.847) 11.132 1.363 ( -7.209 0.000 0.767) 7.249 1.497 ( 12.043 0.000 2.915) 12.390 1.536 ( 7.604 0.000 2.788) 8.099 1.704 ( -1.919 0.000 -0.104) 1.922 1.770 ( -6.788 0.000 -0.299) 6.794 2.085 ( 2.451 0.000 1.260) 2.756 2.132 ( 0.539 0.000 -0.469) 0.714 2.271 ( -2.424 0.000 1.089) 2.657 2.399 ( -11.580 0.000 -0.210) 11.582 2.571 ( 4.414 0.000 -1.000) 4.526 2.637 ( -0.239 0.000 -1.686) 1.703 2.726 ( 0.972 0.000 -0.017) 0.972 2.727 ( 0.932 0.000 0.021) 0.933 2.797 ( 3.887 0.000 1.001) 4.014 2.875 ( 2.622 0.000 0.315) 2.641 2.894 ( -3.239 0.000 -0.013) 3.239 2.917 ( -1.037 0.000 0.211) 1.058 3.147 ( 6.780 0.000 -0.339) 6.788 3.276 ( -4.476 0.000 1.024) 4.591 3.288 ( 4.921 0.000 -0.162) 4.923 3.396 ( -3.636 0.000 -0.087) 3.637 3.469 ( 1.363 0.000 -0.231) 1.382 3.553 ( 1.493 0.000 1.065) 1.834 3.558 ( -5.587 0.000 0.023) 5.587 3.571 ( 1.402 0.000 0.102) 1.405 3.632 ( -1.922 0.000 0.412) 1.965 3.671 ( -6.818 0.000 3.521) 7.673 3.789 ( 6.341 0.000 -1.404) 6.495 3.826 ( 6.095 0.000 -0.026) 6.095 3.927 ( 3.472 0.000 0.075) 3.473 3.935 ( -5.496 0.000 -0.688) 5.539 3.980 ( -0.976 0.000 0.089) 0.980 4.012 ( -10.072 0.000 -1.885) 10.247 4.208 ( 2.908 0.000 -0.008) 2.908 4.276 ( -2.936 0.000 -0.032) 2.936 4.501 ( 5.475 0.000 1.571) 5.696 4.584 ( -2.350 0.000 2.982) 3.796 4.673 ( 4.128 0.000 -1.106) 4.274 4.791 ( -6.401 0.000 -2.876) 7.018 5.102 ( 4.850 0.000 -4.137) 6.375 5.153 ( 0.739 0.000 -4.763) 4.820 5.342 ( 2.853 0.000 2.350) 3.696 5.374 ( 0.469 0.000 -0.546) 0.720 ======================= Grid point 60 (22/54) ======================= q-point: ( 0.00 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.304 ( 0.000 10.140 3.460) 10.714 0.428 ( 0.000 18.385 1.403) 18.439 0.621 ( 0.000 21.970 -0.730) 21.982 0.895 ( 0.000 7.105 -0.865) 7.157 1.135 ( 0.000 15.244 -0.243) 15.246 1.248 ( 0.000 7.366 -3.085) 7.986 1.720 ( 0.000 -3.530 0.101) 3.531 1.762 ( 0.000 1.453 -0.797) 1.657 1.814 ( 0.000 3.064 1.075) 3.247 1.841 ( 0.000 -3.575 0.774) 3.658 2.036 ( 0.000 11.462 0.176) 11.464 2.180 ( 0.000 11.374 -1.523) 11.475 2.192 ( 0.000 -2.815 -0.693) 2.899 2.274 ( 0.000 -2.651 0.806) 2.771 2.576 ( 0.000 -1.664 -0.187) 1.674 2.608 ( 0.000 -3.395 1.134) 3.579 2.671 ( 0.000 -2.001 -1.274) 2.372 2.721 ( 0.000 -0.923 1.579) 1.829 2.739 ( 0.000 2.937 0.505) 2.981 2.765 ( 0.000 0.559 -0.286) 0.628 2.888 ( 0.000 6.831 -0.738) 6.871 2.955 ( 0.000 -0.832 1.194) 1.455 3.003 ( 0.000 -2.338 -1.914) 3.021 3.152 ( 0.000 -1.343 4.618) 4.810 3.339 ( 0.000 -0.018 1.192) 1.192 3.362 ( 0.000 -7.316 -0.752) 7.355 3.536 ( 0.000 -2.562 -0.299) 2.579 3.571 ( 0.000 -2.991 0.146) 2.994 3.590 ( 0.000 -2.390 -1.479) 2.810 3.610 ( 0.000 1.282 -1.400) 1.898 3.719 ( 0.000 -2.848 1.258) 3.113 3.822 ( 0.000 2.442 0.310) 2.462 3.849 ( 0.000 -3.181 3.024) 4.389 3.886 ( 0.000 4.281 -0.388) 4.299 3.910 ( 0.000 8.095 -3.958) 9.011 4.077 ( 0.000 -1.186 -1.325) 1.778 4.084 ( 0.000 -1.261 -5.399) 5.544 4.125 ( 0.000 -1.485 0.464) 1.556 4.162 ( 0.000 4.762 -3.250) 5.765 4.394 ( 0.000 3.932 0.198) 3.937 4.449 ( 0.000 5.942 1.450) 6.116 4.533 ( 0.000 5.730 -3.088) 6.509 4.539 ( 0.000 -5.518 1.997) 5.868 4.900 ( 0.000 -4.759 -0.987) 4.860 4.962 ( 0.000 -5.451 1.780) 5.734 5.028 ( 0.000 -0.188 -0.371) 0.416 5.195 ( 0.000 0.512 -5.147) 5.172 5.283 ( 0.000 6.651 -8.725) 10.971 ======================= Grid point 61 (23/54) ======================= q-point: ( 0.20 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.391 ( 8.122 14.045 -1.553) 16.299 0.545 ( 13.172 10.322 0.789) 16.753 0.883 ( 15.232 11.463 -3.063) 19.308 1.039 ( 9.239 4.904 -0.229) 10.462 1.179 ( -0.845 7.068 -2.393) 7.510 1.251 ( 4.372 11.784 -0.306) 12.573 1.541 ( -7.623 1.127 1.722) 7.896 1.572 ( -7.925 3.854 0.632) 8.835 1.877 ( -4.701 1.614 0.396) 4.986 1.999 ( 4.696 0.947 -0.706) 4.842 2.022 ( 2.940 2.775 0.750) 4.112 2.052 ( -4.031 6.821 -0.442) 7.936 2.318 ( 1.496 -1.716 0.944) 2.465 2.339 ( 7.786 -0.562 -0.064) 7.806 2.535 ( -0.938 -3.789 0.189) 3.908 2.632 ( -4.835 -4.571 -0.905) 6.715 2.686 ( 3.131 -0.481 -0.255) 3.178 2.756 ( 1.527 3.068 -0.343) 3.444 2.781 ( 1.604 2.627 0.488) 3.116 2.837 ( 1.702 -3.331 -0.133) 3.743 2.892 ( 0.469 -3.446 -0.290) 3.489 2.920 ( 2.621 6.011 -1.122) 6.653 2.992 ( 2.700 -0.273 0.842) 2.842 3.221 ( 3.709 1.168 2.817) 4.802 3.333 ( -0.544 -3.815 0.172) 3.858 3.343 ( -0.503 -4.108 0.142) 4.141 3.510 ( -2.776 -2.376 0.839) 3.749 3.549 ( -3.653 -1.328 -0.003) 3.887 3.574 ( 1.111 -1.934 -0.036) 2.231 3.638 ( 1.144 1.098 0.445) 1.647 3.691 ( -1.408 -2.028 -0.540) 2.527 3.737 ( -6.686 3.324 -1.580) 7.632 3.764 ( -4.820 -0.632 0.672) 4.907 3.809 ( -3.944 0.992 1.349) 4.285 3.924 ( -3.402 0.652 0.321) 3.479 3.935 ( -2.986 -0.615 -1.602) 3.444 4.039 ( -0.353 4.340 0.902) 4.446 4.166 ( -2.694 -1.067 -3.721) 4.716 4.216 ( 1.646 -0.737 -0.857) 1.997 4.387 ( -1.157 3.119 -1.731) 3.751 4.487 ( 4.165 8.513 1.762) 9.640 4.567 ( 2.719 -1.899 -1.286) 3.557 4.621 ( 3.672 0.438 3.018) 4.773 4.870 ( -3.264 -2.946 -1.839) 4.766 4.973 ( 2.301 -4.054 0.200) 4.666 5.080 ( 3.757 0.181 -2.517) 4.526 5.264 ( 2.261 -1.658 0.741) 2.900 5.279 ( 2.335 0.201 -8.733) 9.042 ======================= Grid point 62 (24/54) ======================= q-point: ( 0.40 0.09 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( 13.098 11.093 -5.213) 17.939 0.875 ( 10.317 8.072 -0.435) 13.107 0.933 ( -6.309 5.181 -4.729) 9.435 1.134 ( -3.953 11.772 0.114) 12.419 1.223 ( 7.584 2.859 -2.400) 8.453 1.378 ( -6.413 1.714 0.758) 6.681 1.405 ( 6.360 -5.255 0.843) 8.293 1.517 ( -1.672 2.867 1.842) 3.796 1.846 ( 4.095 7.622 0.615) 8.674 1.916 ( -1.856 10.179 0.654) 10.367 2.092 ( 2.169 1.230 0.806) 2.621 2.113 ( 1.188 -1.200 -0.416) 1.739 2.255 ( -2.456 -0.728 1.655) 3.050 2.378 ( -10.652 -1.035 0.391) 10.709 2.562 ( 6.551 -0.375 -0.779) 6.608 2.603 ( 4.203 -3.891 -0.802) 5.784 2.697 ( -2.344 -2.167 0.184) 3.197 2.731 ( -4.821 -7.317 -0.716) 8.792 2.791 ( 1.219 4.495 0.082) 4.658 2.802 ( 0.201 4.398 0.419) 4.423 2.993 ( 3.315 4.481 -0.805) 5.632 3.031 ( 0.228 1.414 0.294) 1.463 3.077 ( 8.879 -2.498 0.545) 9.240 3.243 ( -4.919 0.891 0.732) 5.052 3.338 ( 3.093 0.175 0.190) 3.103 3.385 ( 2.570 -6.391 -0.914) 6.949 3.458 ( -0.454 1.952 1.751) 2.661 3.492 ( 0.776 -2.221 1.076) 2.587 3.565 ( -3.956 -2.922 2.237) 5.403 3.587 ( -3.517 0.876 1.743) 4.022 3.616 ( -2.751 -1.164 -0.366) 3.009 3.653 ( -6.205 -0.313 1.438) 6.377 3.728 ( 3.489 -3.019 -1.895) 4.988 3.770 ( 2.256 -4.162 -0.803) 4.802 3.852 ( -2.435 -3.116 -0.773) 4.029 3.886 ( -2.908 -1.373 0.547) 3.262 4.048 ( 0.506 4.810 -0.770) 4.897 4.077 ( -2.809 3.793 -1.565) 4.972 4.273 ( 2.884 1.372 -1.100) 3.378 4.339 ( -2.937 2.285 -1.726) 4.102 4.569 ( 3.003 4.820 0.421) 5.694 4.602 ( 0.174 -0.643 0.556) 0.868 4.680 ( 2.463 2.619 3.258) 4.852 4.765 ( -5.219 -0.812 0.538) 5.309 5.065 ( 4.677 -3.270 -3.776) 6.843 5.128 ( -0.391 -1.722 -5.572) 5.845 5.304 ( 2.573 -3.328 1.759) 4.559 5.334 ( 0.544 -3.335 -0.800) 3.473 ======================= Grid point 65 (25/54) ======================= q-point: ( 0.00 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.601 ( 0.000 16.360 -2.119) 16.496 0.817 ( 0.000 18.595 0.473) 18.602 0.880 ( 0.000 2.013 -5.486) 5.844 1.088 ( 0.000 10.735 -0.229) 10.737 1.392 ( 0.000 6.933 1.692) 7.137 1.497 ( 0.000 11.824 -0.182) 11.825 1.722 ( 0.000 6.591 -0.020) 6.591 1.778 ( 0.000 -0.115 -0.579) 0.591 1.845 ( 0.000 6.206 0.822) 6.260 1.910 ( 0.000 5.545 1.072) 5.648 2.141 ( 0.000 -1.734 -1.199) 2.109 2.207 ( 0.000 -3.510 0.821) 3.605 2.315 ( 0.000 13.356 0.378) 13.362 2.427 ( 0.000 9.786 -0.580) 9.803 2.510 ( 0.000 -5.613 0.908) 5.686 2.564 ( 0.000 1.079 -0.383) 1.145 2.594 ( 0.000 -4.389 -1.032) 4.508 2.679 ( 0.000 -2.088 1.561) 2.607 2.797 ( 0.000 2.165 0.307) 2.187 2.822 ( 0.000 3.423 -0.613) 3.477 2.858 ( 0.000 -4.839 1.760) 5.149 2.935 ( 0.000 -4.139 -1.322) 4.345 3.019 ( 0.000 2.350 -0.067) 2.351 3.108 ( 0.000 -1.229 3.028) 3.268 3.212 ( 0.000 -10.521 1.249) 10.595 3.242 ( 0.000 -2.752 -1.253) 3.024 3.463 ( 0.000 -4.559 -0.089) 4.560 3.495 ( 0.000 -4.373 -0.064) 4.374 3.547 ( 0.000 -4.985 0.853) 5.058 3.607 ( 0.000 1.368 0.607) 1.496 3.734 ( 0.000 5.077 1.495) 5.292 3.840 ( 0.000 0.064 0.995) 0.997 3.869 ( 0.000 1.530 0.764) 1.710 3.925 ( 0.000 -4.466 -2.927) 5.339 3.970 ( 0.000 2.845 -1.265) 3.114 4.058 ( 0.000 0.046 -0.564) 0.566 4.092 ( 0.000 -1.371 0.250) 1.394 4.107 ( 0.000 2.179 -3.379) 4.021 4.233 ( 0.000 2.040 -0.020) 2.040 4.363 ( 0.000 -4.261 -1.857) 4.648 4.387 ( 0.000 -8.426 1.563) 8.570 4.504 ( 0.000 -1.942 0.721) 2.071 4.632 ( 0.000 -0.795 -2.851) 2.960 4.769 ( 0.000 -7.308 -0.602) 7.333 4.884 ( 0.000 3.015 8.395) 8.919 5.013 ( 0.000 -0.397 -0.211) 0.450 5.163 ( 0.000 -2.525 -0.761) 2.637 5.414 ( 0.000 4.296 -10.803) 11.626 ======================= Grid point 66 (26/54) ======================= q-point: ( 0.20 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.692 ( 7.616 14.038 -2.034) 16.100 0.802 ( 3.856 11.520 -1.107) 12.198 1.009 ( 6.540 2.683 -3.355) 7.824 1.163 ( 6.345 7.245 0.308) 9.636 1.375 ( -3.668 7.106 -0.956) 8.054 1.457 ( -3.964 5.068 0.160) 6.437 1.639 ( -5.424 9.717 0.376) 11.135 1.744 ( -0.061 11.726 0.724) 11.748 1.871 ( 0.868 0.898 0.729) 1.446 1.995 ( 3.652 0.444 -0.489) 3.711 2.129 ( -0.614 3.549 0.242) 3.610 2.169 ( -2.910 0.987 0.660) 3.143 2.331 ( -2.387 3.697 1.297) 4.588 2.368 ( 3.848 2.480 -0.109) 4.579 2.444 ( -4.271 -4.131 0.499) 5.963 2.552 ( -1.751 -1.556 -0.888) 2.506 2.680 ( 5.060 -2.617 0.806) 5.753 2.759 ( 3.922 1.804 0.511) 4.347 2.807 ( -4.612 -1.910 -0.581) 5.026 2.842 ( 0.771 1.727 -0.444) 1.943 2.869 ( 4.867 2.838 -0.033) 5.634 2.934 ( 3.369 -2.492 1.262) 4.376 3.069 ( 3.466 4.136 -1.318) 5.555 3.171 ( 3.422 -4.264 1.795) 5.754 3.204 ( 0.243 -7.842 -0.001) 7.846 3.215 ( 0.143 -5.737 0.345) 5.749 3.430 ( -1.932 -4.453 2.481) 5.451 3.542 ( 0.884 -1.914 0.419) 2.150 3.573 ( -0.269 0.176 -0.066) 0.328 3.592 ( 1.813 -3.882 -0.538) 4.319 3.668 ( -4.599 3.273 1.642) 5.879 3.772 ( -5.421 0.166 0.014) 5.424 3.817 ( -6.752 1.969 -1.733) 7.244 3.849 ( -4.753 2.090 -0.655) 5.233 3.900 ( -4.563 0.728 -0.859) 4.700 3.949 ( -5.428 -0.881 0.619) 5.534 4.121 ( 1.452 2.239 -1.400) 3.014 4.127 ( 1.592 -2.849 -1.614) 3.641 4.200 ( -2.027 0.130 1.330) 2.428 4.358 ( -1.506 -4.955 -3.942) 6.508 4.497 ( 7.538 -3.682 1.161) 8.469 4.556 ( 3.279 -4.738 2.250) 6.185 4.609 ( -0.884 -1.488 -2.899) 3.377 4.841 ( 3.328 -7.637 2.787) 8.784 4.895 ( 1.642 7.537 4.263) 8.813 5.063 ( 4.547 -1.913 -0.334) 4.944 5.202 ( 2.773 -3.688 -0.488) 4.639 5.342 ( -5.681 4.004 -8.959) 11.339 ======================= Grid point 67 (27/54) ======================= q-point: ( 0.40 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( 8.802 10.463 -2.684) 13.934 0.975 ( 7.163 0.081 -1.669) 7.356 1.098 ( 2.146 10.571 -1.218) 10.855 1.272 ( -1.850 2.833 0.297) 3.397 1.312 ( -5.446 4.133 -0.770) 6.880 1.352 ( 4.841 0.263 0.247) 4.855 1.502 ( -4.080 10.057 -1.088) 10.907 1.654 ( -9.472 7.908 -0.220) 12.342 1.943 ( 6.155 2.741 0.496) 6.756 2.031 ( 0.038 -0.340 -0.204) 0.398 2.119 ( -0.349 -0.449 0.077) 0.574 2.145 ( -1.915 3.997 0.658) 4.480 2.302 ( 2.651 6.574 2.487) 7.512 2.416 ( -3.952 4.331 1.614) 6.081 2.447 ( 4.004 -7.613 0.570) 8.621 2.520 ( -0.225 -5.508 0.183) 5.515 2.682 ( -0.567 4.161 -1.256) 4.384 2.752 ( -2.368 4.591 -0.693) 5.212 2.826 ( 2.174 -2.535 1.232) 3.560 2.859 ( -0.235 -0.148 0.636) 0.694 2.956 ( 2.505 -2.350 -0.933) 3.559 2.977 ( 0.462 -4.041 -0.212) 4.073 3.173 ( 6.042 6.071 -0.399) 8.575 3.237 ( 4.265 -6.627 -1.255) 7.980 3.263 ( 3.403 -4.308 -0.270) 5.496 3.280 ( 0.954 -1.285 1.568) 2.240 3.404 ( -0.754 -3.577 3.567) 5.108 3.443 ( -3.602 -1.088 1.753) 4.151 3.561 ( -0.276 0.001 -0.040) 0.279 3.568 ( -3.250 -1.045 0.053) 3.414 3.624 ( -6.961 -0.750 -0.063) 7.002 3.663 ( -7.389 0.950 0.159) 7.452 3.692 ( 2.134 0.755 -0.702) 2.370 3.738 ( -0.274 0.914 -1.676) 1.929 3.835 ( -0.720 1.146 -0.173) 1.364 3.874 ( -2.782 -0.344 0.359) 2.826 4.129 ( 1.050 2.277 -0.871) 2.655 4.153 ( -0.879 3.506 -0.321) 3.629 4.225 ( 3.558 -5.462 -1.508) 6.691 4.303 ( -3.335 -5.418 -3.664) 7.342 4.550 ( 0.793 -2.292 0.431) 2.463 4.577 ( -1.464 -3.347 -0.553) 3.695 4.708 ( 6.489 -2.028 3.360) 7.583 4.814 ( -3.486 0.620 6.372) 7.289 5.013 ( 6.636 1.423 -3.139) 7.477 5.135 ( -2.042 2.039 -3.785) 4.759 5.226 ( 0.284 -3.462 0.434) 3.501 5.254 ( -0.516 -3.744 -2.375) 4.464 ======================= Grid point 70 (28/54) ======================= q-point: ( 0.00 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( 0.000 -6.923 -3.824) 7.909 0.922 ( 0.000 10.051 -2.387) 10.330 1.197 ( 0.000 17.674 0.198) 17.675 1.311 ( 0.000 9.643 0.080) 9.643 1.389 ( 0.000 -0.550 2.071) 2.143 1.627 ( 0.000 -0.094 -4.169) 4.170 1.764 ( 0.000 -0.398 -0.057) 0.402 2.002 ( 0.000 15.101 2.515) 15.309 2.009 ( 0.000 2.784 0.148) 2.788 2.059 ( 0.000 11.484 2.083) 11.671 2.111 ( 0.000 -1.699 -0.270) 1.720 2.134 ( 0.000 -3.402 0.266) 3.413 2.414 ( 0.000 -2.274 0.705) 2.380 2.511 ( 0.000 1.649 0.048) 1.650 2.532 ( 0.000 6.125 1.206) 6.242 2.534 ( 0.000 -0.326 -0.732) 0.801 2.634 ( 0.000 3.822 -1.500) 4.106 2.636 ( 0.000 -2.229 0.745) 2.350 2.779 ( 0.000 -5.372 1.420) 5.556 2.822 ( 0.000 -0.216 0.194) 0.290 2.827 ( 0.000 -5.923 -0.645) 5.958 2.884 ( 0.000 2.380 -0.525) 2.437 2.958 ( 0.000 -8.333 1.296) 8.433 3.031 ( 0.000 2.095 2.486) 3.251 3.158 ( 0.000 2.001 -2.542) 3.235 3.293 ( 0.000 6.097 -1.759) 6.346 3.339 ( 0.000 -7.358 0.420) 7.370 3.383 ( 0.000 -6.475 -0.586) 6.501 3.451 ( 0.000 -2.574 2.005) 3.263 3.620 ( 0.000 -1.324 -0.138) 1.331 3.738 ( 0.000 -4.770 0.719) 4.824 3.832 ( 0.000 -1.847 0.600) 1.941 3.875 ( 0.000 -0.900 0.807) 1.209 3.893 ( 0.000 2.196 -1.144) 2.476 3.989 ( 0.000 -0.019 -1.374) 1.374 4.074 ( 0.000 -0.726 0.079) 0.731 4.090 ( 0.000 2.035 -0.169) 2.042 4.106 ( 0.000 -2.435 -3.907) 4.604 4.197 ( 0.000 -5.601 0.131) 5.602 4.223 ( 0.000 -6.232 1.056) 6.321 4.296 ( 0.000 -0.477 1.817) 1.879 4.479 ( 0.000 0.178 0.382) 0.421 4.540 ( 0.000 -3.730 -0.610) 3.780 4.617 ( 0.000 -6.731 -0.199) 6.734 4.939 ( 0.000 -0.694 0.891) 1.130 5.053 ( 0.000 0.511 0.268) 0.577 5.122 ( 0.000 1.461 2.802) 3.160 5.467 ( 0.000 1.124 -5.542) 5.655 ======================= Grid point 71 (29/54) ======================= q-point: ( 0.20 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.824 ( 2.803 -6.004 -3.147) 7.336 0.946 ( 2.112 6.516 -1.972) 7.128 1.203 ( 1.466 14.244 0.240) 14.321 1.277 ( -0.554 2.830 1.756) 3.376 1.449 ( 1.861 4.862 0.137) 5.208 1.570 ( -4.583 3.527 -3.357) 6.687 1.767 ( -0.610 3.538 0.077) 3.591 1.950 ( -2.249 8.454 0.218) 8.750 2.018 ( 0.298 1.461 0.203) 1.505 2.024 ( -5.275 8.883 -0.180) 10.333 2.125 ( 1.636 -2.465 1.580) 3.354 2.130 ( -2.304 -3.162 0.278) 3.922 2.358 ( -2.858 -1.627 0.558) 3.336 2.379 ( -5.233 -0.127 0.686) 5.279 2.488 ( -0.814 8.035 1.462) 8.207 2.563 ( 1.429 -2.045 0.469) 2.538 2.621 ( 1.202 1.859 0.248) 2.227 2.753 ( -1.657 -7.875 0.380) 8.056 2.779 ( 7.408 -1.299 -0.061) 7.521 2.827 ( 2.273 -1.680 -0.492) 2.869 2.897 ( -2.845 0.406 1.137) 3.091 2.952 ( 3.149 1.998 -0.581) 3.775 3.033 ( 7.127 -3.380 -0.116) 7.889 3.057 ( -0.234 -2.971 -0.818) 3.090 3.104 ( 4.663 -1.788 1.509) 5.217 3.263 ( -1.286 6.240 -1.683) 6.589 3.387 ( -0.476 0.520 1.755) 1.891 3.430 ( 2.807 -5.848 -0.380) 6.497 3.491 ( 5.244 -5.103 -0.703) 7.351 3.602 ( -1.840 0.451 0.455) 1.948 3.686 ( -4.361 -2.325 -0.046) 4.942 3.772 ( -4.965 -1.166 0.921) 5.182 3.843 ( -4.394 2.145 -1.093) 5.010 3.874 ( -0.499 -2.344 -0.201) 2.405 3.919 ( -8.709 1.538 -0.589) 8.863 3.945 ( -3.407 1.068 -0.562) 3.614 4.056 ( -0.501 -2.697 0.486) 2.786 4.123 ( -0.552 -1.539 -1.280) 2.077 4.175 ( -0.702 -5.614 -2.353) 6.127 4.272 ( -2.178 0.002 0.176) 2.185 4.372 ( 8.851 -6.089 1.597) 10.861 4.501 ( 1.264 -1.649 2.196) 3.023 4.566 ( 2.211 -0.998 -1.211) 2.712 4.683 ( 4.174 -6.383 0.804) 7.669 5.002 ( 4.870 -2.356 0.397) 5.425 5.068 ( 1.075 3.362 1.173) 3.719 5.123 ( 0.471 -1.764 1.058) 2.110 5.407 ( -5.141 2.040 -4.805) 7.327 ======================= Grid point 72 (30/54) ======================= q-point: ( 0.40 0.27 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( 4.453 -6.156 -1.671) 7.779 0.976 ( -0.681 -2.695 -0.994) 2.952 1.287 ( 5.827 7.621 0.666) 9.617 1.329 ( 5.022 2.112 0.719) 5.495 1.420 ( -3.886 7.489 0.100) 8.438 1.459 ( -5.056 8.442 -1.887) 10.019 1.706 ( -2.692 9.182 -1.190) 9.643 1.791 ( -10.046 5.311 -1.347) 11.443 1.995 ( 2.074 1.862 -0.607) 2.853 2.018 ( -0.460 -0.083 -0.066) 0.473 2.102 ( 2.900 0.584 0.838) 3.075 2.190 ( 0.701 -1.187 1.402) 1.966 2.269 ( -2.659 -2.662 0.545) 3.802 2.320 ( -2.593 -7.998 0.482) 8.422 2.539 ( 4.250 8.960 1.321) 10.004 2.589 ( -0.021 4.427 1.004) 4.540 2.678 ( 4.139 -6.441 1.956) 7.902 2.746 ( 0.714 -4.231 0.685) 4.345 2.791 ( -4.700 -1.924 0.961) 5.169 2.846 ( -6.503 -2.382 -0.450) 6.940 2.895 ( 3.011 -1.350 -1.225) 3.520 2.912 ( 3.027 -0.153 0.166) 3.035 3.141 ( 3.891 -2.261 -1.899) 4.885 3.206 ( 1.014 -1.690 -0.152) 1.977 3.221 ( 7.626 -1.826 0.527) 7.859 3.287 ( 2.389 3.771 0.262) 4.471 3.382 ( 2.097 1.766 1.541) 3.145 3.453 ( -1.067 0.026 0.096) 1.072 3.533 ( -2.995 0.385 0.860) 3.140 3.557 ( -2.119 -2.580 -0.551) 3.384 3.583 ( -2.337 -0.620 -1.804) 3.017 3.683 ( -5.481 1.140 -1.062) 5.698 3.744 ( -1.394 2.507 0.667) 2.945 3.776 ( -1.071 2.143 -0.038) 2.396 3.856 ( -0.798 -1.304 -0.486) 1.604 3.877 ( -2.830 1.918 -0.128) 3.421 4.073 ( 1.885 -7.230 -0.517) 7.490 4.119 ( -1.460 -6.308 -0.824) 6.527 4.173 ( 1.510 -1.512 -2.499) 3.288 4.220 ( -2.315 1.234 -0.644) 2.702 4.500 ( 2.184 -3.625 2.501) 4.916 4.516 ( 0.104 -1.594 2.024) 2.578 4.645 ( 5.088 -2.229 0.016) 5.555 4.727 ( -1.140 -5.564 1.985) 6.017 5.092 ( 3.029 -2.689 -0.056) 4.051 5.133 ( 4.521 4.268 -0.215) 6.221 5.134 ( 0.395 -5.530 -0.115) 5.545 5.268 ( -6.856 3.422 -3.145) 8.283 ======================= Grid point 75 (31/54) ======================= q-point: ( 0.00 0.36 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( 0.000 -8.694 -0.286) 8.698 0.922 ( 0.000 -8.232 -0.387) 8.241 1.433 ( 0.000 1.399 -0.187) 1.412 1.541 ( 0.000 11.984 -1.449) 12.071 1.545 ( 0.000 15.331 0.117) 15.332 1.564 ( 0.000 -3.563 -1.426) 3.837 1.820 ( 0.000 6.423 0.115) 6.424 2.011 ( 0.000 -1.602 0.440) 1.661 2.057 ( 0.000 -3.629 -0.063) 3.629 2.061 ( 0.000 -3.203 0.064) 3.204 2.146 ( 0.000 3.643 2.745) 4.562 2.334 ( 0.000 8.842 0.143) 8.843 2.443 ( 0.000 3.961 1.287) 4.165 2.472 ( 0.000 -8.219 1.705) 8.394 2.556 ( 0.000 -2.286 -1.176) 2.571 2.569 ( 0.000 1.307 -2.453) 2.780 2.605 ( 0.000 2.589 0.133) 2.592 2.679 ( 0.000 -6.789 -0.542) 6.811 2.722 ( 0.000 -3.066 1.076) 3.249 2.735 ( 0.000 7.586 -0.020) 7.586 2.818 ( 0.000 -0.001 0.089) 0.089 2.843 ( 0.000 2.315 1.250) 2.631 2.923 ( 0.000 1.463 -0.250) 1.484 3.119 ( 0.000 -1.856 -1.452) 2.356 3.164 ( 0.000 -8.976 0.920) 9.023 3.165 ( 0.000 3.060 0.749) 3.150 3.226 ( 0.000 -8.292 -0.974) 8.349 3.366 ( 0.000 -1.611 -0.745) 1.775 3.506 ( 0.000 5.734 -0.580) 5.763 3.542 ( 0.000 -2.059 -1.049) 2.311 3.697 ( 0.000 -0.114 2.201) 2.204 3.753 ( 0.000 -3.637 0.545) 3.678 3.839 ( 0.000 -2.286 0.138) 2.290 3.897 ( 0.000 -2.511 -0.256) 2.524 3.994 ( 0.000 0.489 -0.676) 0.834 4.013 ( 0.000 -4.922 -2.455) 5.500 4.039 ( 0.000 -2.085 0.790) 2.229 4.117 ( 0.000 0.465 -0.536) 0.709 4.136 ( 0.000 -0.726 -1.100) 1.318 4.159 ( 0.000 -0.556 0.317) 0.640 4.294 ( 0.000 0.485 3.931) 3.961 4.492 ( 0.000 -0.323 -0.624) 0.703 4.504 ( 0.000 -3.883 0.101) 3.885 4.527 ( 0.000 2.787 -0.326) 2.806 4.908 ( 0.000 -1.837 -0.324) 1.865 4.988 ( 0.000 -4.091 -0.414) 4.112 5.187 ( 0.000 2.101 1.775) 2.750 5.473 ( 0.000 -0.299 -1.966) 1.989 ======================= Grid point 76 (32/54) ======================= q-point: ( 0.20 0.36 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.652 ( 3.094 -8.948 -0.434) 9.477 0.895 ( -2.366 -9.051 -0.306) 9.360 1.393 ( -1.957 6.115 -0.494) 6.440 1.480 ( -3.453 7.928 -0.105) 8.648 1.546 ( 0.274 4.882 -0.481) 4.914 1.583 ( 0.404 1.798 -0.738) 1.986 1.899 ( 4.265 8.427 0.177) 9.447 2.013 ( 0.011 -1.509 0.270) 1.532 2.035 ( -2.322 -3.913 0.368) 4.565 2.054 ( -2.233 -0.325 -0.722) 2.369 2.117 ( -0.815 6.729 0.618) 6.806 2.246 ( -8.437 9.481 1.514) 12.781 2.326 ( -5.036 -2.441 -0.684) 5.638 2.371 ( -5.432 -0.473 -0.963) 5.537 2.514 ( -0.829 -8.628 1.244) 8.756 2.540 ( -4.326 0.944 1.737) 4.756 2.575 ( 0.649 -3.958 0.404) 4.032 2.687 ( -2.462 -5.209 1.197) 5.885 2.737 ( 4.823 0.067 -2.277) 5.334 2.834 ( 7.795 8.093 1.111) 11.291 2.889 ( 2.536 -1.610 0.066) 3.005 2.909 ( -8.199 -6.368 -0.773) 10.410 3.009 ( 5.897 -0.789 -0.234) 5.954 3.015 ( 3.097 -0.752 -0.071) 3.187 3.113 ( 5.451 1.111 0.196) 5.566 3.336 ( 5.827 -0.634 0.146) 5.864 3.360 ( 4.530 -0.323 -0.904) 4.631 3.382 ( 2.597 -3.193 0.054) 4.116 3.483 ( -0.329 5.449 -0.764) 5.512 3.566 ( 1.303 -2.230 -1.565) 3.020 3.665 ( -2.776 0.254 1.813) 3.325 3.707 ( -2.682 -3.494 0.631) 4.450 3.806 ( -2.702 -2.951 -0.158) 4.004 3.854 ( -2.461 -2.497 0.241) 3.514 3.942 ( -4.562 0.755 -0.604) 4.664 3.957 ( -4.996 0.867 -0.833) 5.139 4.038 ( 0.134 -2.891 -1.248) 3.151 4.071 ( -2.860 0.014 -0.044) 2.860 4.090 ( -1.467 -0.901 -0.156) 1.728 4.276 ( 7.185 -2.288 0.666) 7.570 4.304 ( -0.884 0.895 0.806) 1.494 4.444 ( 0.371 -4.036 2.270) 4.646 4.565 ( 4.419 0.795 -0.391) 4.506 4.625 ( 3.709 1.027 -0.401) 3.869 4.937 ( 2.463 -3.473 -0.346) 4.272 4.994 ( 0.587 -5.188 -0.429) 5.239 5.186 ( 0.269 2.635 1.298) 2.949 5.430 ( -3.771 0.347 -1.686) 4.145 ======================= Grid point 77 (33/54) ======================= q-point: ( 0.40 0.36 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( 4.167 -9.607 -0.573) 10.487 0.825 ( -3.879 -10.011 -0.355) 10.742 1.394 ( 1.708 4.042 -0.268) 4.396 1.427 ( -1.361 5.007 0.362) 5.201 1.558 ( 1.122 4.273 0.341) 4.431 1.585 ( -0.487 2.904 -0.221) 2.953 1.857 ( -4.233 2.798 -0.486) 5.097 1.893 ( -8.073 4.830 -1.295) 9.496 2.029 ( 1.441 2.583 -0.024) 2.958 2.036 ( 0.909 2.299 -0.147) 2.477 2.147 ( 0.719 2.651 0.534) 2.798 2.169 ( 1.096 3.371 -0.129) 3.547 2.234 ( -1.011 2.537 0.345) 2.753 2.311 ( -3.637 2.621 -0.104) 4.484 2.488 ( 1.489 -7.509 0.211) 7.658 2.511 ( 0.772 -9.007 0.503) 9.054 2.592 ( -1.217 -5.981 2.290) 6.519 2.619 ( -3.389 -7.046 1.984) 8.066 2.783 ( -1.343 -3.309 -0.675) 3.635 2.801 ( -1.250 0.518 -1.608) 2.102 2.903 ( 2.868 0.579 0.037) 2.926 2.951 ( 1.230 3.076 0.985) 3.456 3.085 ( 4.992 -7.232 -0.389) 8.796 3.137 ( 1.440 1.283 -1.146) 2.243 3.263 ( 5.589 3.271 -0.281) 6.481 3.334 ( -2.183 0.922 -0.483) 2.418 3.444 ( 4.933 2.317 0.455) 5.469 3.460 ( 1.710 0.579 1.103) 2.115 3.485 ( -2.423 -2.311 -0.052) 3.349 3.571 ( -5.166 1.282 0.729) 5.372 3.599 ( 4.032 2.510 -2.136) 5.208 3.708 ( -0.030 0.570 -0.721) 0.919 3.763 ( -0.803 -1.074 -0.311) 1.377 3.821 ( -3.231 2.507 0.107) 4.091 3.838 ( -1.867 0.871 -0.492) 2.118 3.858 ( -1.044 -4.320 0.248) 4.451 3.995 ( -2.109 -0.513 -0.026) 2.171 4.000 ( -2.461 -2.410 -0.163) 3.448 4.151 ( 3.935 -0.901 -0.937) 4.144 4.235 ( -3.675 0.148 -0.503) 3.712 4.422 ( 4.638 -3.716 1.816) 6.214 4.469 ( 0.185 -3.589 2.701) 4.496 4.638 ( 2.229 1.604 -0.260) 2.759 4.665 ( 0.019 0.521 -0.094) 0.530 4.991 ( 1.856 -5.589 -0.421) 5.904 5.008 ( 0.260 -6.400 -0.408) 6.418 5.222 ( 3.426 2.956 0.125) 4.527 5.325 ( -5.343 1.767 -0.969) 5.710 ======================= Grid point 80 (34/54) ======================= q-point: ( 0.00 0.45 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.472 ( 0.000 -4.155 3.157) 5.218 0.743 ( 0.000 -5.971 -1.880) 6.260 1.421 ( 0.000 -1.041 -0.446) 1.133 1.459 ( 0.000 -3.305 1.648) 3.693 1.805 ( 0.000 8.142 -0.127) 8.143 1.820 ( 0.000 10.309 -1.459) 10.412 1.968 ( 0.000 4.331 0.103) 4.332 1.980 ( 0.000 -0.654 0.161) 0.673 1.997 ( 0.000 -1.476 0.509) 1.561 2.010 ( 0.000 -0.687 0.373) 0.782 2.224 ( 0.000 -4.702 3.754) 6.017 2.253 ( 0.000 1.530 -0.811) 1.732 2.430 ( 0.000 0.596 -3.824) 3.870 2.435 ( 0.000 -3.851 0.394) 3.871 2.505 ( 0.000 -4.399 -0.417) 4.418 2.544 ( 0.000 -9.209 0.587) 9.228 2.573 ( 0.000 1.935 1.864) 2.687 2.710 ( 0.000 8.492 -0.656) 8.517 2.725 ( 0.000 4.240 -3.016) 5.203 2.855 ( 0.000 4.259 0.322) 4.271 2.893 ( 0.000 4.019 -0.378) 4.037 2.950 ( 0.000 1.226 0.109) 1.231 2.986 ( 0.000 -7.403 1.043) 7.476 3.001 ( 0.000 8.060 0.931) 8.114 3.012 ( 0.000 -4.652 -0.475) 4.676 3.056 ( 0.000 -7.063 -0.864) 7.116 3.162 ( 0.000 -4.432 1.136) 4.575 3.285 ( 0.000 -4.100 -1.925) 4.529 3.536 ( 0.000 2.487 1.518) 2.913 3.614 ( 0.000 1.559 -0.967) 1.835 3.703 ( 0.000 0.108 1.526) 1.530 3.748 ( 0.000 2.507 1.423) 2.883 3.797 ( 0.000 -1.251 -0.338) 1.296 3.822 ( 0.000 -3.205 -0.559) 3.253 3.929 ( 0.000 -2.892 -0.630) 2.959 4.004 ( 0.000 0.321 0.388) 0.503 4.012 ( 0.000 -0.474 0.483) 0.677 4.116 ( 0.000 -0.241 -0.841) 0.874 4.129 ( 0.000 -0.190 -2.610) 2.617 4.159 ( 0.000 0.142 0.117) 0.184 4.311 ( 0.000 0.675 3.179) 3.250 4.454 ( 0.000 -1.062 0.247) 1.090 4.492 ( 0.000 0.224 0.043) 0.228 4.586 ( 0.000 2.018 -0.804) 2.172 4.874 ( 0.000 -1.108 -0.400) 1.177 4.919 ( 0.000 -2.026 -0.149) 2.031 5.206 ( 0.000 0.155 0.310) 0.347 5.464 ( 0.000 -0.339 -0.305) 0.456 ======================= Grid point 81 (35/54) ======================= q-point: ( 0.20 0.45 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( 2.248 -4.652 2.182) 5.609 0.710 ( -2.800 -6.060 -1.569) 6.857 1.435 ( 1.309 -0.171 0.011) 1.320 1.450 ( -0.312 -2.838 1.384) 3.173 1.690 ( -7.282 6.063 -0.926) 9.520 1.759 ( -4.314 7.197 0.288) 8.396 1.939 ( -4.533 -1.284 0.329) 4.723 1.994 ( 0.889 -0.548 0.589) 1.199 2.048 ( 4.356 -0.393 -0.448) 4.397 2.075 ( 5.246 3.201 0.281) 6.152 2.221 ( -1.220 -4.340 1.220) 4.670 2.261 ( -0.807 4.175 -1.342) 4.459 2.333 ( -5.981 2.556 -0.102) 6.505 2.423 ( -3.215 -6.674 -0.451) 7.422 2.462 ( -6.663 8.717 0.705) 10.995 2.503 ( -4.514 5.260 -1.463) 7.084 2.514 ( -2.128 -7.472 0.667) 7.797 2.603 ( 0.458 0.273 1.595) 1.682 2.707 ( 1.223 -3.378 -2.307) 4.269 2.741 ( -8.160 -8.428 -0.079) 11.731 2.878 ( -0.015 0.438 -0.433) 0.616 2.908 ( -5.557 -4.314 0.244) 7.040 2.957 ( 3.675 2.289 0.156) 4.332 3.092 ( 9.484 5.433 0.004) 10.930 3.175 ( 7.516 3.174 -0.018) 8.159 3.261 ( 9.585 -4.160 -0.330) 10.454 3.332 ( 5.870 -2.204 -0.853) 6.328 3.337 ( 7.832 -2.061 0.054) 8.098 3.551 ( -4.610 0.849 -0.486) 4.713 3.577 ( 2.913 2.432 0.862) 3.892 3.678 ( -2.209 0.429 1.462) 2.684 3.697 ( -2.407 2.294 0.665) 3.391 3.752 ( -2.796 -2.605 -0.011) 3.821 3.777 ( -2.686 -3.123 -0.430) 4.142 3.960 ( -1.935 0.122 -0.534) 2.011 3.969 ( -2.675 0.477 -0.173) 2.723 3.984 ( -0.544 -0.971 0.110) 1.118 4.089 ( -1.830 0.314 -0.172) 1.865 4.094 ( -1.895 0.656 -0.324) 2.032 4.236 ( 6.326 -1.160 -0.827) 6.485 4.328 ( -1.013 1.170 1.390) 2.080 4.368 ( -2.229 -2.633 1.001) 3.592 4.593 ( 6.488 1.299 -0.040) 6.616 4.677 ( 4.494 2.541 -0.400) 5.178 4.867 ( -0.308 -2.646 -0.394) 2.693 4.902 ( -1.294 -2.907 -0.196) 3.188 5.214 ( 0.985 0.470 0.234) 1.116 5.430 ( -2.992 -0.114 -0.244) 3.005 ======================= Grid point 82 (36/54) ======================= q-point: ( 0.40 0.45 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( 3.277 -5.484 0.326) 6.397 0.636 ( -3.595 -6.002 -0.891) 7.053 1.457 ( 1.561 -0.611 0.839) 1.875 1.483 ( 1.434 3.797 0.281) 4.068 1.571 ( -2.130 -2.482 0.251) 3.280 1.639 ( -5.757 2.339 0.843) 6.271 1.878 ( 0.432 1.177 0.257) 1.280 1.979 ( -6.897 2.100 0.148) 7.211 2.060 ( 1.225 3.106 -1.507) 3.664 2.125 ( -2.232 3.613 -0.222) 4.253 2.212 ( 5.177 -1.206 -0.253) 5.322 2.241 ( 2.434 -0.472 -0.364) 2.505 2.316 ( -0.341 1.790 0.798) 1.989 2.352 ( -4.018 -4.338 -0.209) 5.917 2.389 ( -0.269 4.827 -0.368) 4.849 2.421 ( -2.652 5.525 -0.561) 6.154 2.469 ( -0.703 -2.492 1.391) 2.939 2.525 ( -5.293 -1.067 2.268) 5.857 2.656 ( 0.268 -7.183 -1.350) 7.314 2.696 ( -3.197 -9.565 -2.077) 10.297 2.925 ( 4.997 1.477 -0.083) 5.212 2.971 ( 7.983 -3.094 -0.087) 8.562 3.000 ( -0.827 1.155 0.432) 1.484 3.149 ( -5.406 -0.526 -0.414) 5.447 3.315 ( 5.338 1.297 -0.363) 5.505 3.367 ( 1.677 2.534 -0.984) 3.194 3.422 ( 1.622 -2.449 -0.520) 2.983 3.450 ( -0.050 -0.455 0.495) 0.675 3.505 ( 2.237 1.214 0.901) 2.700 3.595 ( -3.975 0.791 1.640) 4.372 3.663 ( 3.731 2.903 -0.543) 4.758 3.685 ( 1.232 -1.049 -0.624) 1.734 3.757 ( 2.390 -1.671 0.153) 2.920 3.769 ( 1.081 -1.749 -0.250) 2.071 3.873 ( -3.574 1.679 0.137) 3.951 3.882 ( -3.799 2.612 0.202) 4.615 3.955 ( -0.177 -1.475 -0.016) 1.486 4.021 ( -4.561 0.817 0.280) 4.642 4.146 ( 4.355 0.323 -0.470) 4.393 4.241 ( -4.307 0.547 -0.328) 4.353 4.352 ( 3.668 -2.389 0.406) 4.396 4.387 ( 0.406 -3.116 1.463) 3.467 4.703 ( 3.035 3.837 -0.106) 4.893 4.729 ( 0.408 4.502 -0.193) 4.525 4.870 ( 0.409 -5.535 -0.394) 5.565 4.878 ( -0.580 -5.283 -0.316) 5.324 5.259 ( 3.194 0.759 0.072) 3.284 5.346 ( -4.348 0.405 -0.099) 4.368 ======================= Grid point 110 (37/54) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.193 ( 0.000 0.000 0.000) 0.000 0.206 ( 0.000 0.000 0.000) 0.000 0.419 ( 0.000 0.000 0.000) 0.000 0.800 ( 0.000 0.000 0.000) 0.000 0.896 ( 0.000 0.000 0.000) 0.000 1.125 ( 0.000 0.000 0.000) 0.000 1.740 ( 0.000 0.000 0.000) 0.000 1.742 ( 0.000 0.000 0.000) 0.000 1.785 ( 0.000 0.000 0.000) 0.000 1.907 ( 0.000 0.000 0.000) 0.000 1.961 ( 0.000 0.000 0.000) 0.000 2.019 ( 0.000 0.000 0.000) 0.000 2.224 ( 0.000 0.000 0.000) 0.000 2.315 ( 0.000 0.000 0.000) 0.000 2.603 ( 0.000 0.000 0.000) 0.000 2.653 ( 0.000 0.000 -0.000) 0.000 2.668 ( 0.000 0.000 0.000) 0.000 2.712 ( 0.000 0.000 0.000) 0.000 2.729 ( 0.000 0.000 0.000) 0.000 2.794 ( 0.000 0.000 0.000) 0.000 2.794 ( 0.000 0.000 0.000) 0.000 2.897 ( 0.000 0.000 0.000) 0.000 2.996 ( 0.000 0.000 0.000) 0.000 3.189 ( 0.000 0.000 0.000) 0.000 3.327 ( 0.000 0.000 0.000) 0.000 3.394 ( 0.000 0.000 0.000) 0.000 3.562 ( 0.000 0.000 0.000) 0.000 3.574 ( 0.000 0.000 0.000) 0.000 3.586 ( 0.000 0.000 0.000) 0.000 3.609 ( 0.000 0.000 0.000) 0.000 3.631 ( 0.000 0.000 0.000) 0.000 3.792 ( 0.000 0.000 0.000) 0.000 3.830 ( 0.000 0.000 0.000) 0.000 3.845 ( 0.000 0.000 -0.000) 0.000 3.987 ( 0.000 0.000 -0.000) 0.000 4.074 ( 0.000 0.000 0.000) 0.000 4.108 ( 0.000 0.000 0.000) 0.000 4.138 ( 0.000 0.000 0.000) 0.000 4.147 ( 0.000 0.000 0.000) 0.000 4.165 ( 0.000 0.000 0.000) 0.000 4.345 ( 0.000 0.000 0.000) 0.000 4.452 ( 0.000 0.000 0.000) 0.000 4.629 ( 0.000 0.000 0.000) 0.000 4.935 ( 0.000 0.000 0.000) 0.000 4.993 ( 0.000 0.000 0.000) 0.000 5.022 ( 0.000 0.000 0.000) 0.000 5.154 ( 0.000 0.000 0.000) 0.000 5.250 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 112 (38/54) ======================= q-point: ( 0.20 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.199 ( -6.396 0.000 0.000) 6.396 0.457 ( 16.040 0.000 0.000) 16.040 0.660 ( 24.270 0.000 0.000) 24.270 0.941 ( 3.332 0.000 0.000) 3.332 1.080 ( -5.127 0.000 0.000) 5.127 1.138 ( 21.052 0.000 0.000) 21.052 1.521 ( -6.154 0.000 0.000) 6.154 1.571 ( -9.787 0.000 0.000) 9.787 1.822 ( -6.586 0.000 0.000) 6.586 1.931 ( -7.028 0.000 0.000) 7.028 2.006 ( 8.407 0.000 0.000) 8.407 2.042 ( 3.680 0.000 0.000) 3.680 2.351 ( 0.114 0.000 0.000) 0.114 2.373 ( 9.353 0.000 0.000) 9.353 2.583 ( 0.471 0.000 0.000) 0.471 2.684 ( -6.789 0.000 0.000) 6.789 2.688 ( 2.377 0.000 0.000) 2.377 2.693 ( 1.789 0.000 0.000) 1.789 2.765 ( 1.764 0.000 0.000) 1.764 2.821 ( 2.286 0.000 0.000) 2.286 2.915 ( 1.116 0.000 0.000) 1.116 2.923 ( -2.375 0.000 0.000) 2.375 2.939 ( 9.975 0.000 0.000) 9.975 3.209 ( 2.050 0.000 0.000) 2.050 3.338 ( 0.120 0.000 0.000) 0.120 3.401 ( 0.716 0.000 0.000) 0.716 3.525 ( 0.030 0.000 0.000) 0.030 3.528 ( -4.255 0.000 0.000) 4.255 3.579 ( -2.398 0.000 0.000) 2.398 3.650 ( 4.289 0.000 0.000) 4.289 3.687 ( 4.699 0.000 0.000) 4.699 3.695 ( -6.602 0.000 0.000) 6.602 3.808 ( -10.482 0.000 0.000) 10.482 3.845 ( 3.783 0.000 0.000) 3.783 3.904 ( -6.886 0.000 0.000) 6.886 3.952 ( 3.746 0.000 0.000) 3.746 4.078 ( -4.773 0.000 0.000) 4.773 4.110 ( -4.849 0.000 -0.000) 4.849 4.169 ( 0.619 0.000 0.000) 0.619 4.327 ( -1.633 0.000 0.000) 1.633 4.360 ( 9.383 0.000 0.000) 9.383 4.536 ( 7.156 0.000 0.000) 7.156 4.676 ( 2.144 0.000 0.000) 2.144 4.840 ( -5.542 0.000 0.000) 5.542 4.997 ( -0.897 0.000 0.000) 0.897 5.054 ( 3.370 0.000 0.000) 3.370 5.252 ( 6.510 0.000 0.000) 6.510 5.294 ( 3.688 0.000 0.000) 3.688 ======================= Grid point 114 (39/54) ======================= q-point: ( 0.40 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.400 ( 16.796 0.000 0.000) 16.796 0.765 ( -14.599 0.000 0.000) 14.599 0.790 ( 13.135 0.000 0.000) 13.135 0.972 ( -2.575 0.000 0.000) 2.575 1.156 ( 12.357 0.000 0.000) 12.357 1.371 ( -8.523 0.000 0.000) 8.523 1.541 ( 12.359 0.000 -0.000) 12.359 1.564 ( 7.180 0.000 0.000) 7.180 1.703 ( -2.113 0.000 0.000) 2.113 1.766 ( -6.756 0.000 0.000) 6.756 2.104 ( 2.144 0.000 0.000) 2.144 2.121 ( 2.221 0.000 0.000) 2.221 2.288 ( -3.214 0.000 0.000) 3.214 2.397 ( -11.797 0.000 0.000) 11.797 2.558 ( 3.929 0.000 0.000) 3.929 2.613 ( -0.140 0.000 0.000) 0.140 2.726 ( 0.978 0.000 0.000) 0.978 2.727 ( 0.930 0.000 0.000) 0.930 2.809 ( 3.638 0.000 0.000) 3.638 2.879 ( 2.579 0.000 0.000) 2.579 2.894 ( -2.584 0.000 0.000) 2.584 2.920 ( -0.939 0.000 0.000) 0.939 3.143 ( 8.260 0.000 0.000) 8.260 3.286 ( 4.823 0.000 0.000) 4.823 3.289 ( -4.864 0.000 0.000) 4.864 3.395 ( -3.919 0.000 0.000) 3.919 3.466 ( 1.734 0.000 0.000) 1.734 3.558 ( -5.632 0.000 0.000) 5.632 3.564 ( 2.745 0.000 0.000) 2.745 3.576 ( 3.274 0.000 0.000) 3.274 3.642 ( -4.616 0.000 0.000) 4.616 3.715 ( -7.540 0.000 0.000) 7.540 3.771 ( 5.577 0.000 0.000) 5.577 3.824 ( 6.970 0.000 0.000) 6.970 3.928 ( 3.486 0.000 0.000) 3.486 3.933 ( -7.819 0.000 0.000) 7.819 3.978 ( -6.739 0.000 0.000) 6.739 3.982 ( -0.974 0.000 0.000) 0.974 4.208 ( 2.882 0.000 0.000) 2.882 4.276 ( -2.928 0.000 0.000) 2.928 4.523 ( 6.142 0.000 0.000) 6.142 4.639 ( -2.458 0.000 0.000) 2.458 4.661 ( 1.485 0.000 0.000) 1.485 4.733 ( -4.007 0.000 0.000) 4.007 5.048 ( 4.202 0.000 0.000) 4.202 5.099 ( 0.067 0.000 0.000) 0.067 5.365 ( 2.954 0.000 -0.000) 2.954 5.370 ( 2.248 0.000 0.000) 2.248 ======================= Grid point 120 (40/54) ======================= q-point: ( 0.00 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.380 ( 0.000 2.342 0.000) 2.342 0.447 ( 0.000 17.321 0.000) 17.321 0.581 ( 0.000 19.185 0.000) 19.185 0.883 ( 0.000 7.522 0.000) 7.522 1.156 ( 0.000 18.492 -0.000) 18.492 1.191 ( 0.000 7.683 0.000) 7.683 1.716 ( 0.000 -1.556 0.000) 1.556 1.754 ( 0.000 0.978 0.000) 0.978 1.826 ( 0.000 3.698 0.000) 3.698 1.855 ( 0.000 -5.847 0.000) 5.847 2.039 ( 0.000 11.455 0.000) 11.455 2.162 ( 0.000 11.689 -0.000) 11.689 2.184 ( 0.000 -3.131 0.000) 3.131 2.283 ( 0.000 -2.685 0.000) 2.685 2.574 ( 0.000 -1.608 0.000) 1.608 2.639 ( 0.000 -3.925 -0.000) 3.925 2.639 ( 0.000 -1.740 0.000) 1.740 2.737 ( 0.000 3.092 0.000) 3.092 2.752 ( 0.000 1.611 0.000) 1.611 2.763 ( 0.000 -2.150 0.000) 2.150 2.881 ( 0.000 6.650 0.000) 6.650 2.968 ( 0.000 -1.237 0.000) 1.237 2.974 ( 0.000 -1.974 0.000) 1.974 3.217 ( 0.000 3.250 0.000) 3.250 3.345 ( 0.000 -8.205 0.000) 8.205 3.356 ( 0.000 -0.042 0.000) 0.042 3.532 ( 0.000 -2.527 0.000) 2.527 3.567 ( 0.000 -1.856 0.000) 1.856 3.573 ( 0.000 -2.996 0.000) 2.996 3.592 ( 0.000 4.155 0.000) 4.155 3.754 ( 0.000 -7.129 0.000) 7.129 3.812 ( 0.000 10.714 0.000) 10.714 3.827 ( 0.000 2.764 0.000) 2.764 3.880 ( 0.000 3.854 -0.000) 3.854 3.955 ( 0.000 0.582 -0.000) 0.582 3.967 ( 0.000 -3.430 0.000) 3.430 4.062 ( 0.000 -1.009 0.000) 1.009 4.130 ( 0.000 -1.520 0.000) 1.520 4.142 ( 0.000 3.207 0.000) 3.207 4.396 ( 0.000 0.746 0.000) 0.746 4.482 ( 0.000 13.065 0.000) 13.065 4.483 ( 0.000 4.174 -0.000) 4.174 4.566 ( 0.000 -5.761 0.000) 5.761 4.886 ( 0.000 -4.537 0.000) 4.537 4.998 ( 0.000 0.904 -0.000) 0.904 5.011 ( 0.000 0.592 0.000) 0.592 5.100 ( 0.000 -4.241 -0.000) 4.241 5.244 ( 0.000 -0.313 0.000) 0.313 ======================= Grid point 122 (41/54) ======================= q-point: ( 0.20 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.378 ( 3.330 13.291 0.000) 13.702 0.555 ( 12.793 9.607 0.000) 15.999 0.832 ( 13.993 10.008 0.000) 17.204 1.036 ( 9.468 5.361 0.000) 10.881 1.150 ( -4.480 7.834 0.000) 9.024 1.252 ( 8.158 11.843 0.000) 14.381 1.566 ( -4.254 4.964 0.000) 6.538 1.574 ( -9.373 0.606 -0.000) 9.393 1.882 ( -5.452 2.219 0.000) 5.886 1.988 ( 5.481 -0.533 0.000) 5.507 2.035 ( 4.727 2.450 0.000) 5.324 2.045 ( -5.754 8.194 -0.000) 10.013 2.331 ( 9.394 -1.605 0.000) 9.530 2.338 ( 0.663 -0.847 0.000) 1.076 2.540 ( -0.778 -3.291 0.000) 3.381 2.616 ( -4.115 -4.553 0.000) 6.137 2.684 ( 2.728 -0.617 0.000) 2.797 2.754 ( 1.451 3.735 0.000) 4.007 2.786 ( 1.952 2.374 0.000) 3.074 2.844 ( -7.757 -2.659 -0.000) 8.200 2.875 ( 8.534 -4.070 0.000) 9.454 2.912 ( 2.882 6.992 0.000) 7.563 3.001 ( 2.480 -0.611 0.000) 2.555 3.259 ( 2.220 3.901 0.000) 4.489 3.327 ( -0.176 -7.766 0.000) 7.768 3.351 ( -0.905 -1.264 0.000) 1.555 3.531 ( -2.504 -1.359 0.000) 2.849 3.537 ( -2.010 0.182 -0.000) 2.018 3.581 ( 1.396 1.575 0.000) 2.105 3.632 ( 4.234 -2.822 0.000) 5.089 3.707 ( -4.003 -3.870 0.000) 5.568 3.708 ( -4.649 5.214 -0.000) 6.986 3.768 ( -7.834 -0.191 0.000) 7.836 3.825 ( -2.709 -1.006 0.000) 2.890 3.903 ( -2.487 -2.859 0.000) 3.790 3.938 ( -1.525 2.598 0.000) 3.012 4.064 ( -0.635 3.304 0.000) 3.364 4.101 ( -4.081 -0.455 0.000) 4.106 4.203 ( 3.079 -0.092 0.000) 3.081 4.371 ( -2.339 1.363 0.000) 2.708 4.518 ( 2.459 8.825 0.000) 9.161 4.539 ( 6.493 -0.477 -0.000) 6.511 4.667 ( 5.152 -0.724 0.000) 5.203 4.837 ( -3.426 0.735 0.000) 3.504 4.989 ( -1.420 1.263 0.000) 1.900 5.027 ( 2.094 -2.375 0.000) 3.166 5.194 ( 6.613 -4.790 -0.000) 8.166 5.273 ( 2.757 -1.781 0.000) 3.282 ======================= Grid point 124 (42/54) ======================= q-point: ( 0.40 0.09 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( 12.272 13.181 0.000) 18.010 0.843 ( -8.675 8.534 0.000) 12.169 0.898 ( 12.157 5.956 0.000) 13.537 1.135 ( -3.743 12.445 0.000) 12.996 1.193 ( 9.379 3.144 0.000) 9.892 1.386 ( -7.935 1.528 0.000) 8.081 1.415 ( 6.082 -6.310 0.000) 8.764 1.539 ( -2.709 1.694 0.000) 3.195 1.854 ( 4.524 7.847 0.000) 9.058 1.925 ( -1.263 10.509 0.000) 10.585 2.101 ( 2.411 -1.211 0.000) 2.698 2.107 ( 1.542 0.734 0.000) 1.708 2.279 ( -2.799 -0.151 0.000) 2.803 2.385 ( -9.941 -0.174 0.000) 9.943 2.554 ( 5.526 0.609 0.000) 5.559 2.585 ( 3.221 -2.904 0.000) 4.337 2.701 ( -1.373 -3.373 0.000) 3.641 2.723 ( -3.713 -7.981 0.000) 8.803 2.792 ( 1.320 4.457 0.000) 4.649 2.807 ( 0.046 4.587 0.000) 4.587 2.983 ( 3.779 3.624 0.000) 5.236 3.034 ( -0.303 1.466 0.000) 1.497 3.083 ( 8.893 -2.146 0.000) 9.148 3.251 ( -5.807 0.916 0.000) 5.879 3.342 ( 2.974 0.150 0.000) 2.978 3.373 ( 2.585 -6.669 0.000) 7.153 3.479 ( -1.093 4.983 0.000) 5.102 3.504 ( 0.175 -1.919 0.000) 1.927 3.607 ( -0.831 2.630 0.000) 2.758 3.611 ( -2.653 -1.016 -0.000) 2.841 3.625 ( -3.846 0.049 0.000) 3.846 3.649 ( -2.249 -6.213 0.000) 6.608 3.724 ( -2.338 -2.747 0.000) 3.607 3.738 ( 1.878 -7.013 -0.000) 7.260 3.844 ( -1.161 -2.559 0.000) 2.810 3.892 ( -2.908 -1.208 0.000) 3.149 4.043 ( -0.668 4.135 0.000) 4.189 4.049 ( -0.675 4.883 0.000) 4.930 4.261 ( 2.532 0.803 0.000) 2.657 4.318 ( -2.597 0.921 0.000) 2.755 4.571 ( 2.422 1.848 0.000) 3.047 4.610 ( -0.223 -2.419 0.000) 2.430 4.734 ( 1.091 6.228 0.000) 6.323 4.768 ( -2.437 5.519 0.000) 6.033 5.010 ( 3.174 -2.582 0.000) 4.092 5.056 ( -0.207 -4.218 -0.000) 4.223 5.315 ( 3.491 -4.274 0.000) 5.519 5.333 ( 1.628 -3.304 0.000) 3.683 ======================= Grid point 130 (43/54) ======================= q-point: ( 0.00 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.581 ( 0.000 14.534 0.000) 14.534 0.799 ( 0.000 2.117 0.000) 2.117 0.823 ( 0.000 18.281 0.000) 18.281 1.085 ( 0.000 11.092 0.000) 11.092 1.446 ( 0.000 12.295 -0.000) 12.295 1.453 ( 0.000 5.476 0.000) 5.476 1.745 ( 0.000 7.533 0.000) 7.533 1.771 ( 0.000 0.274 0.000) 0.274 1.843 ( 0.000 7.156 0.000) 7.156 1.924 ( 0.000 5.171 0.000) 5.171 2.126 ( 0.000 -1.802 0.000) 1.802 2.216 ( 0.000 -3.586 0.000) 3.586 2.320 ( 0.000 13.837 0.000) 13.837 2.419 ( 0.000 10.460 -0.000) 10.460 2.525 ( 0.000 -6.187 0.000) 6.187 2.559 ( 0.000 0.453 0.000) 0.453 2.578 ( 0.000 -3.707 0.000) 3.707 2.702 ( 0.000 -2.693 0.000) 2.693 2.803 ( 0.000 2.046 0.000) 2.046 2.812 ( 0.000 3.508 0.000) 3.508 2.882 ( 0.000 -4.613 0.000) 4.613 2.917 ( 0.000 -3.606 0.000) 3.606 3.015 ( 0.000 5.126 0.000) 5.126 3.164 ( 0.000 -6.636 0.000) 6.636 3.211 ( 0.000 -2.448 0.000) 2.448 3.228 ( 0.000 -10.671 0.000) 10.671 3.462 ( 0.000 -4.318 0.000) 4.318 3.494 ( 0.000 -4.635 0.000) 4.635 3.569 ( 0.000 -4.454 0.000) 4.454 3.611 ( 0.000 2.271 -0.000) 2.271 3.748 ( 0.000 6.156 0.000) 6.156 3.865 ( 0.000 -6.322 -0.000) 6.322 3.879 ( 0.000 0.235 0.000) 0.235 3.881 ( 0.000 1.854 0.000) 1.854 3.951 ( 0.000 2.109 -0.000) 2.109 4.052 ( 0.000 0.718 0.000) 0.718 4.054 ( 0.000 3.478 0.000) 3.478 4.094 ( 0.000 -1.529 0.000) 1.529 4.234 ( 0.000 4.694 0.000) 4.694 4.342 ( 0.000 -5.660 0.000) 5.660 4.408 ( 0.000 -8.759 0.000) 8.759 4.513 ( 0.000 -1.581 0.000) 1.581 4.602 ( 0.000 -1.208 0.000) 1.208 4.760 ( 0.000 -7.017 0.000) 7.017 5.001 ( 0.000 -2.689 0.000) 2.689 5.075 ( 0.000 2.623 0.000) 2.623 5.080 ( 0.000 4.527 0.000) 4.527 5.269 ( 0.000 3.946 0.000) 3.946 ======================= Grid point 132 (44/54) ======================= q-point: ( 0.20 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.669 ( 7.137 13.790 0.000) 15.528 0.780 ( 4.352 8.247 0.000) 9.325 0.969 ( 7.374 6.101 0.000) 9.571 1.167 ( 6.961 7.798 0.000) 10.453 1.362 ( -7.015 9.630 0.000) 11.914 1.455 ( -1.826 2.565 0.000) 3.148 1.647 ( -6.893 7.795 0.000) 10.406 1.757 ( 0.713 12.944 0.000) 12.964 1.876 ( 0.543 0.063 0.000) 0.546 1.989 ( 3.344 1.048 0.000) 3.504 2.133 ( -0.106 3.331 0.000) 3.333 2.177 ( -2.784 1.785 0.000) 3.307 2.355 ( 4.616 2.813 -0.000) 5.406 2.360 ( -1.954 4.210 0.000) 4.641 2.452 ( -4.562 -4.451 0.000) 6.374 2.537 ( -0.119 -1.614 0.000) 1.619 2.694 ( 5.369 -0.501 0.000) 5.392 2.780 ( -5.440 -0.474 -0.000) 5.461 2.781 ( 4.640 -0.785 0.000) 4.705 2.836 ( -0.621 1.039 0.000) 1.211 2.869 ( 4.552 2.906 0.000) 5.400 2.952 ( 3.276 -2.346 0.000) 4.029 3.053 ( 3.725 4.725 0.000) 6.016 3.181 ( -1.610 -4.077 0.000) 4.383 3.196 ( 0.378 -8.641 0.000) 8.650 3.241 ( 4.063 -7.479 0.000) 8.511 3.466 ( 0.137 -4.218 0.000) 4.220 3.552 ( 0.790 -3.410 0.000) 3.501 3.571 ( 0.975 -3.100 0.000) 3.250 3.585 ( -1.219 0.344 -0.000) 1.267 3.691 ( -4.302 4.464 0.000) 6.200 3.761 ( -5.762 -1.218 0.000) 5.889 3.799 ( -7.272 2.422 0.000) 7.665 3.836 ( -4.455 1.712 0.000) 4.773 3.894 ( -4.233 1.519 0.000) 4.497 3.955 ( -4.260 -1.252 0.000) 4.440 4.101 ( -0.958 0.114 0.000) 0.965 4.109 ( 3.181 -0.240 0.000) 3.190 4.217 ( -1.159 2.281 0.000) 2.559 4.310 ( -2.765 -6.715 0.000) 7.262 4.513 ( 8.558 -1.968 0.000) 8.781 4.576 ( -1.473 -1.733 0.000) 2.275 4.587 ( 4.296 -6.066 0.000) 7.433 4.837 ( 5.489 -4.601 0.000) 7.162 5.022 ( -2.779 3.758 0.000) 4.674 5.098 ( 5.241 -3.311 0.000) 6.200 5.098 ( 0.790 5.489 -0.000) 5.546 5.242 ( -1.355 0.371 0.000) 1.405 ======================= Grid point 134 (45/54) ======================= q-point: ( 0.40 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( 8.342 11.695 0.000) 14.365 0.950 ( 5.129 -0.012 0.000) 5.129 1.086 ( 4.342 12.087 0.000) 12.843 1.271 ( 3.153 4.758 -0.000) 5.708 1.307 ( -10.615 2.183 0.000) 10.837 1.354 ( 6.964 0.325 0.000) 6.972 1.488 ( -5.363 9.419 0.000) 10.839 1.651 ( -10.296 6.982 0.000) 12.440 1.950 ( 6.210 2.227 0.000) 6.597 2.029 ( 0.432 -0.481 0.000) 0.646 2.120 ( -0.564 -0.414 0.000) 0.700 2.153 ( -2.528 4.586 0.000) 5.236 2.336 ( 2.878 6.300 0.000) 6.926 2.437 ( -2.139 4.074 0.000) 4.602 2.454 ( 3.716 -7.064 0.000) 7.982 2.522 ( -0.175 -5.318 0.000) 5.321 2.666 ( -0.977 5.340 0.000) 5.429 2.741 ( -2.813 5.214 0.000) 5.924 2.848 ( 2.344 -3.062 0.000) 3.856 2.861 ( 1.235 0.733 0.000) 1.436 2.945 ( 1.910 -1.704 0.000) 2.559 2.973 ( -0.909 -5.395 0.000) 5.471 3.165 ( 6.241 5.192 0.000) 8.118 3.224 ( 5.161 -6.079 0.000) 7.974 3.261 ( 3.260 -4.329 0.000) 5.420 3.299 ( -2.203 -0.799 0.000) 2.343 3.456 ( -1.716 -2.389 -0.000) 2.942 3.476 ( 1.057 -4.820 0.000) 4.935 3.559 ( 0.123 -2.302 0.000) 2.305 3.575 ( -3.560 -0.851 0.000) 3.660 3.606 ( -6.199 -1.190 -0.000) 6.312 3.661 ( -5.813 1.056 0.000) 5.908 3.690 ( -2.772 1.453 0.000) 3.130 3.712 ( 0.312 2.845 0.000) 2.862 3.834 ( -0.021 1.119 0.000) 1.119 3.877 ( -2.731 -0.731 0.000) 2.827 4.117 ( 1.555 2.675 0.000) 3.094 4.144 ( -0.369 3.408 0.000) 3.428 4.214 ( 1.356 -4.500 0.000) 4.700 4.257 ( -2.234 -6.303 0.000) 6.687 4.557 ( -0.167 -1.641 -0.000) 1.649 4.567 ( -0.629 -1.459 0.000) 1.589 4.763 ( 8.592 -4.974 -0.000) 9.928 4.916 ( -4.864 -4.548 0.000) 6.659 4.963 ( 4.147 6.422 0.000) 7.644 5.058 ( -3.783 7.682 0.000) 8.563 5.212 ( 3.782 -5.105 0.000) 6.354 5.245 ( 0.468 -4.877 0.000) 4.899 ======================= Grid point 140 (46/54) ======================= q-point: ( 0.00 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.745 ( 0.000 -5.671 0.000) 5.671 0.885 ( 0.000 11.747 0.000) 11.747 1.200 ( 0.000 17.591 0.000) 17.591 1.312 ( 0.000 9.655 0.000) 9.655 1.428 ( 0.000 -2.861 -0.000) 2.861 1.564 ( 0.000 1.142 0.000) 1.142 1.763 ( 0.000 -0.237 0.000) 0.237 2.011 ( 0.000 2.368 0.000) 2.368 2.058 ( 0.000 17.804 -0.000) 17.804 2.060 ( 0.000 9.354 0.000) 9.354 2.108 ( 0.000 -0.818 0.000) 0.818 2.137 ( 0.000 -3.916 0.000) 3.916 2.424 ( 0.000 -2.110 0.000) 2.110 2.508 ( 0.000 -0.578 0.000) 0.578 2.523 ( 0.000 -0.514 -0.000) 0.514 2.555 ( 0.000 7.807 0.000) 7.807 2.612 ( 0.000 3.883 -0.000) 3.883 2.647 ( 0.000 -2.725 0.000) 2.725 2.797 ( 0.000 -5.422 0.000) 5.422 2.816 ( 0.000 -5.862 0.000) 5.862 2.826 ( 0.000 0.130 0.000) 0.130 2.877 ( 0.000 2.428 0.000) 2.428 2.976 ( 0.000 -9.061 0.000) 9.061 3.091 ( 0.000 -0.294 0.000) 0.294 3.100 ( 0.000 3.191 -0.000) 3.191 3.268 ( 0.000 6.299 0.000) 6.299 3.346 ( 0.000 -6.850 0.000) 6.850 3.374 ( 0.000 -6.959 -0.000) 6.959 3.481 ( 0.000 -2.794 0.000) 2.794 3.613 ( 0.000 -3.106 -0.000) 3.106 3.743 ( 0.000 -3.422 0.000) 3.422 3.850 ( 0.000 -3.307 0.000) 3.307 3.874 ( 0.000 4.105 0.000) 4.105 3.887 ( 0.000 -1.282 0.000) 1.282 3.970 ( 0.000 0.522 0.000) 0.522 4.060 ( 0.000 -2.780 0.000) 2.780 4.075 ( 0.000 -0.527 0.000) 0.527 4.087 ( 0.000 1.831 0.000) 1.831 4.197 ( 0.000 -5.856 0.000) 5.856 4.236 ( 0.000 -6.633 0.000) 6.633 4.315 ( 0.000 2.663 0.000) 2.663 4.486 ( 0.000 -0.648 0.000) 0.648 4.530 ( 0.000 -3.265 0.000) 3.265 4.614 ( 0.000 -6.493 0.000) 6.493 4.948 ( 0.000 -2.271 -0.000) 2.271 5.060 ( 0.000 -2.965 0.000) 2.965 5.174 ( 0.000 3.373 0.000) 3.373 5.379 ( 0.000 4.798 -0.000) 4.798 ======================= Grid point 142 (47/54) ======================= q-point: ( 0.20 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.785 ( 3.548 -5.159 0.000) 6.262 0.916 ( 2.701 7.928 0.000) 8.375 1.206 ( 1.546 14.353 0.000) 14.436 1.303 ( 0.006 2.663 0.000) 2.663 1.461 ( 0.877 2.698 -0.000) 2.837 1.514 ( -3.911 4.813 0.000) 6.202 1.768 ( -0.677 3.841 0.000) 3.900 1.962 ( -2.858 7.391 0.000) 7.925 2.010 ( -5.090 6.383 0.000) 8.164 2.023 ( -1.941 3.618 0.000) 4.106 2.133 ( -2.111 -3.131 0.000) 3.777 2.146 ( 2.255 -1.694 0.000) 2.820 2.367 ( -2.567 -1.408 0.000) 2.928 2.386 ( -5.409 -1.205 0.000) 5.541 2.508 ( -1.702 7.883 0.000) 8.065 2.579 ( 1.825 5.031 0.000) 5.352 2.615 ( 4.136 -3.996 0.000) 5.751 2.758 ( -1.938 -7.981 0.000) 8.213 2.779 ( 7.573 -1.527 0.000) 7.725 2.819 ( 1.239 0.167 0.000) 1.250 2.924 ( -2.791 -1.112 0.000) 3.005 2.932 ( 1.721 1.655 -0.000) 2.388 3.032 ( 7.069 -3.963 0.000) 8.104 3.047 ( 0.311 -2.376 0.000) 2.397 3.125 ( 5.277 -2.229 0.000) 5.728 3.241 ( -1.139 6.750 0.000) 6.845 3.419 ( 1.628 0.351 -0.000) 1.665 3.419 ( 2.193 -6.782 0.000) 7.128 3.481 ( 2.783 -5.045 0.000) 5.762 3.605 ( -0.939 -1.226 0.000) 1.544 3.684 ( -4.859 -1.531 0.000) 5.094 3.790 ( -5.474 -2.609 0.000) 6.064 3.823 ( -3.923 4.044 0.000) 5.634 3.867 ( -1.742 -1.336 0.000) 2.195 3.916 ( -8.370 -0.272 0.000) 8.374 3.936 ( -2.395 1.691 0.000) 2.932 4.075 ( -0.829 -1.969 0.000) 2.136 4.087 ( 1.718 -1.886 -0.000) 2.551 4.155 ( -3.187 -6.313 0.000) 7.072 4.272 ( -2.777 2.392 0.000) 3.665 4.396 ( 10.350 -6.800 0.000) 12.384 4.534 ( 0.172 -1.549 -0.000) 1.559 4.542 ( 3.068 0.276 0.000) 3.080 4.692 ( 5.247 -7.140 0.000) 8.861 5.006 ( 4.325 -3.339 -0.000) 5.464 5.088 ( 2.225 -4.032 0.000) 4.605 5.147 ( -1.870 4.187 0.000) 4.585 5.331 ( -4.117 5.189 -0.000) 6.624 ======================= Grid point 144 (48/54) ======================= q-point: ( 0.40 0.27 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( 5.237 -5.749 0.000) 7.777 0.961 ( -0.231 -1.621 0.000) 1.638 1.294 ( 6.096 7.618 0.000) 9.756 1.343 ( 3.551 0.385 0.000) 3.572 1.422 ( -3.683 7.952 -0.000) 8.764 1.429 ( -3.349 9.581 0.000) 10.149 1.691 ( -3.722 9.325 0.000) 10.041 1.775 ( -10.783 4.920 -0.000) 11.852 1.988 ( 2.509 1.558 0.000) 2.954 2.018 ( -0.648 -0.054 0.000) 0.650 2.112 ( 2.993 0.832 0.000) 3.106 2.207 ( -0.130 -0.749 0.000) 0.760 2.276 ( -2.244 -3.199 0.000) 3.908 2.326 ( -2.500 -8.008 0.000) 8.389 2.555 ( 4.338 6.624 -0.000) 7.918 2.603 ( 0.390 4.932 0.000) 4.947 2.709 ( 3.739 -5.423 0.000) 6.587 2.755 ( 1.163 -3.042 0.000) 3.256 2.807 ( -5.300 -3.143 0.000) 6.162 2.838 ( -5.587 -1.574 0.000) 5.805 2.875 ( 3.456 -1.047 0.000) 3.611 2.913 ( 2.316 0.430 0.000) 2.355 3.114 ( 3.616 -2.313 0.000) 4.292 3.203 ( -0.193 -1.711 0.000) 1.722 3.230 ( 7.492 -3.416 0.000) 8.234 3.288 ( 4.027 4.622 0.000) 6.130 3.417 ( 0.828 -0.437 0.000) 0.936 3.450 ( 1.600 0.971 0.000) 1.871 3.533 ( -1.290 -2.569 0.000) 2.875 3.553 ( -2.571 1.709 -0.000) 3.087 3.564 ( -4.582 -2.445 0.000) 5.194 3.664 ( -7.396 0.637 0.000) 7.424 3.753 ( -1.133 2.624 0.000) 2.858 3.776 ( -0.420 2.551 0.000) 2.585 3.849 ( -0.370 -1.996 0.000) 2.030 3.875 ( -2.869 2.196 0.000) 3.613 4.070 ( 0.629 -6.678 0.000) 6.708 4.101 ( -1.987 -7.311 0.000) 7.576 4.149 ( 3.210 0.297 0.000) 3.223 4.213 ( -2.704 1.654 0.000) 3.170 4.533 ( 1.108 -2.698 0.000) 2.917 4.536 ( 0.074 -0.403 -0.000) 0.410 4.647 ( 7.288 -3.821 0.000) 8.229 4.755 ( -1.109 -7.483 0.000) 7.565 5.092 ( 3.441 -2.790 0.000) 4.430 5.129 ( 0.769 -5.646 0.000) 5.698 5.138 ( 1.639 3.826 0.000) 4.162 5.220 ( -5.469 6.048 -0.000) 8.154 ======================= Grid point 150 (49/54) ======================= q-point: ( 0.00 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.614 ( 0.000 -6.014 0.000) 6.014 0.914 ( 0.000 -8.477 0.000) 8.477 1.431 ( 0.000 1.151 0.000) 1.151 1.527 ( 0.000 12.397 0.000) 12.397 1.542 ( 0.000 -2.753 0.000) 2.753 1.547 ( 0.000 15.274 0.000) 15.274 1.821 ( 0.000 6.464 0.000) 6.464 2.017 ( 0.000 -1.262 -0.000) 1.262 2.056 ( 0.000 -3.550 0.000) 3.550 2.061 ( 0.000 -3.242 0.000) 3.242 2.186 ( 0.000 3.932 0.000) 3.932 2.332 ( 0.000 4.691 0.000) 4.691 2.464 ( 0.000 5.047 0.000) 5.047 2.514 ( 0.000 5.431 0.000) 5.431 2.517 ( 0.000 -11.306 -0.000) 11.306 2.537 ( 0.000 -2.052 -0.000) 2.052 2.606 ( 0.000 1.660 0.000) 1.660 2.671 ( 0.000 -7.449 0.000) 7.449 2.735 ( 0.000 8.100 0.000) 8.100 2.737 ( 0.000 -3.546 -0.000) 3.546 2.819 ( 0.000 -0.151 0.000) 0.151 2.859 ( 0.000 2.349 0.000) 2.349 2.920 ( 0.000 1.683 0.000) 1.683 3.100 ( 0.000 -3.157 0.000) 3.157 3.176 ( 0.000 4.801 0.000) 4.801 3.181 ( 0.000 -8.631 0.000) 8.631 3.209 ( 0.000 -8.524 -0.000) 8.524 3.357 ( 0.000 -1.652 0.000) 1.652 3.505 ( 0.000 5.876 0.000) 5.876 3.521 ( 0.000 -2.903 0.000) 2.903 3.721 ( 0.000 -0.058 -0.000) 0.058 3.767 ( 0.000 -2.721 0.000) 2.721 3.841 ( 0.000 -2.757 0.000) 2.757 3.893 ( 0.000 -2.302 0.000) 2.302 3.979 ( 0.000 -3.639 0.000) 3.639 3.986 ( 0.000 0.968 0.000) 0.968 4.049 ( 0.000 -1.728 0.000) 1.728 4.109 ( 0.000 0.178 -0.000) 0.178 4.130 ( 0.000 -1.744 -0.000) 1.744 4.163 ( 0.000 -0.838 0.000) 0.838 4.339 ( 0.000 0.280 0.000) 0.280 4.483 ( 0.000 0.250 0.000) 0.250 4.505 ( 0.000 -3.739 0.000) 3.739 4.523 ( 0.000 2.185 0.000) 2.185 4.903 ( 0.000 -2.011 -0.000) 2.011 4.983 ( 0.000 -3.925 0.000) 3.925 5.212 ( 0.000 0.505 0.000) 0.505 5.445 ( 0.000 1.628 -0.000) 1.628 ======================= Grid point 152 (50/54) ======================= q-point: ( 0.20 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( 2.914 -6.897 0.000) 7.488 0.889 ( -2.246 -9.285 0.000) 9.552 1.387 ( -2.062 5.761 0.000) 6.119 1.476 ( -3.136 7.154 0.000) 7.811 1.541 ( 0.941 4.147 0.000) 4.253 1.574 ( 0.590 4.873 0.000) 4.909 1.901 ( 4.531 8.532 0.000) 9.661 2.018 ( -0.156 -1.183 -0.000) 1.193 2.039 ( -3.104 -4.274 0.000) 5.283 2.047 ( -2.571 -0.482 0.000) 2.616 2.124 ( -2.151 7.451 0.000) 7.755 2.263 ( -9.620 9.037 -0.000) 13.199 2.331 ( -1.807 -4.389 -0.000) 4.746 2.348 ( -6.649 0.424 0.000) 6.663 2.531 ( -1.762 -10.828 0.000) 10.971 2.551 ( -5.248 -2.200 0.000) 5.690 2.598 ( 3.424 -0.817 0.000) 3.520 2.693 ( 3.291 3.193 0.000) 4.585 2.712 ( -1.123 -8.189 0.000) 8.265 2.846 ( 8.440 8.552 0.000) 12.016 2.891 ( 2.542 -2.358 0.000) 3.467 2.896 ( -7.662 -5.291 -0.000) 9.312 3.006 ( 7.533 0.154 0.000) 7.534 3.015 ( -0.044 -2.193 0.000) 2.193 3.115 ( 5.361 0.637 0.000) 5.399 3.346 ( 7.011 0.741 0.000) 7.050 3.347 ( 4.463 -0.659 0.000) 4.512 3.377 ( 1.975 -3.564 0.000) 4.075 3.474 ( -0.434 4.603 0.000) 4.624 3.547 ( 1.261 -1.932 0.000) 2.307 3.686 ( -3.103 0.638 -0.000) 3.168 3.714 ( -2.936 -3.071 0.000) 4.248 3.804 ( -3.110 -2.917 0.000) 4.264 3.858 ( -2.082 -1.999 0.000) 2.886 3.937 ( -5.451 0.834 0.000) 5.515 3.941 ( -3.941 0.405 -0.000) 3.961 4.024 ( 1.517 -2.796 0.000) 3.181 4.071 ( -2.984 1.256 0.000) 3.237 4.089 ( -2.651 -0.951 0.000) 2.816 4.286 ( 8.698 -3.771 0.000) 9.480 4.312 ( -3.209 1.454 0.000) 3.523 4.475 ( 1.476 -4.758 0.000) 4.982 4.559 ( 4.592 1.323 0.000) 4.779 4.620 ( 3.868 0.966 0.000) 3.987 4.933 ( 2.423 -3.605 -0.000) 4.343 4.988 ( 0.537 -5.031 0.000) 5.060 5.204 ( -0.308 1.419 0.000) 1.452 5.406 ( -3.409 2.004 -0.000) 3.954 ======================= Grid point 154 (51/54) ======================= q-point: ( 0.40 0.36 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.728 ( 4.157 -8.844 0.000) 9.773 0.820 ( -3.957 -10.135 0.000) 10.880 1.390 ( 2.094 3.928 0.000) 4.451 1.430 ( -1.287 4.871 0.000) 5.038 1.564 ( 1.211 4.161 0.000) 4.334 1.582 ( 0.003 4.343 0.000) 4.343 1.852 ( -5.041 3.888 0.000) 6.366 1.877 ( -7.892 5.165 -0.000) 9.432 2.031 ( 0.732 0.541 -0.000) 0.910 2.032 ( 1.286 4.445 0.000) 4.627 2.159 ( 1.935 2.086 -0.000) 2.845 2.161 ( -0.712 1.671 0.000) 1.816 2.240 ( -0.717 2.623 0.000) 2.719 2.309 ( -2.997 1.878 0.000) 3.537 2.492 ( 0.806 -7.053 0.000) 7.099 2.513 ( -0.080 -9.822 0.000) 9.822 2.632 ( -0.740 -5.195 0.000) 5.247 2.647 ( -2.842 -7.510 -0.000) 8.030 2.771 ( 0.417 -0.263 0.000) 0.493 2.772 ( -1.922 -4.468 -0.000) 4.864 2.904 ( 2.592 0.869 0.000) 2.734 2.963 ( 0.605 3.097 0.000) 3.156 3.080 ( 4.600 -7.063 0.000) 8.429 3.121 ( 1.577 2.331 0.000) 2.814 3.260 ( 5.320 3.152 0.000) 6.184 3.330 ( -2.149 -0.088 0.000) 2.151 3.449 ( 5.266 1.504 0.000) 5.477 3.478 ( 1.464 -0.474 0.000) 1.539 3.487 ( -1.105 -0.735 0.000) 1.327 3.553 ( 2.072 3.178 0.000) 3.794 3.595 ( -3.745 1.974 -0.000) 4.233 3.693 ( -2.224 1.377 0.000) 2.616 3.760 ( -0.441 -1.872 0.000) 1.923 3.822 ( -3.938 2.029 0.000) 4.430 3.832 ( -0.148 1.564 0.000) 1.571 3.862 ( -0.511 -3.927 0.000) 3.960 3.995 ( -1.889 -2.782 0.000) 3.362 3.998 ( -2.856 0.648 -0.000) 2.929 4.140 ( 4.129 -0.617 0.000) 4.175 4.229 ( -3.994 0.162 0.000) 3.997 4.447 ( 5.249 -4.750 -0.000) 7.079 4.503 ( -0.090 -4.017 0.000) 4.018 4.634 ( 2.361 1.883 0.000) 3.019 4.664 ( 0.057 0.125 0.000) 0.137 4.986 ( 1.831 -5.693 -0.000) 5.980 5.001 ( 0.282 -6.379 0.000) 6.385 5.225 ( 2.604 2.847 0.000) 3.858 5.311 ( -4.746 2.758 -0.000) 5.489 ======================= Grid point 160 (52/54) ======================= q-point: ( 0.00 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.522 ( 0.000 -2.369 0.000) 2.369 0.710 ( 0.000 -7.309 0.000) 7.309 1.415 ( 0.000 -1.117 -0.000) 1.117 1.483 ( 0.000 -1.996 0.000) 1.996 1.799 ( 0.000 10.455 0.000) 10.455 1.804 ( 0.000 7.863 0.000) 7.863 1.969 ( 0.000 4.777 0.000) 4.777 1.980 ( 0.000 -1.554 0.000) 1.554 2.010 ( 0.000 -0.614 -0.000) 0.614 2.011 ( 0.000 -0.744 0.000) 0.744 2.239 ( 0.000 -3.834 0.000) 3.834 2.327 ( 0.000 -1.260 -0.000) 1.260 2.331 ( 0.000 1.107 0.000) 1.107 2.441 ( 0.000 -4.342 0.000) 4.342 2.500 ( 0.000 -4.033 0.000) 4.033 2.551 ( 0.000 -9.806 0.000) 9.806 2.610 ( 0.000 3.564 0.000) 3.564 2.672 ( 0.000 1.989 -0.000) 1.989 2.701 ( 0.000 8.775 -0.000) 8.775 2.859 ( 0.000 4.735 -0.000) 4.735 2.887 ( 0.000 3.085 0.000) 3.085 2.952 ( 0.000 1.732 0.000) 1.732 3.002 ( 0.000 -8.124 0.000) 8.124 3.006 ( 0.000 -3.319 -0.000) 3.319 3.014 ( 0.000 7.822 0.000) 7.822 3.041 ( 0.000 -6.559 -0.000) 6.559 3.177 ( 0.000 -4.145 0.000) 4.145 3.261 ( 0.000 -4.720 0.000) 4.720 3.552 ( 0.000 4.108 0.000) 4.108 3.604 ( 0.000 2.311 0.000) 2.311 3.720 ( 0.000 -0.024 0.000) 0.024 3.776 ( 0.000 2.210 0.000) 2.210 3.793 ( 0.000 -1.382 0.000) 1.382 3.807 ( 0.000 -4.424 -0.000) 4.424 3.919 ( 0.000 -1.995 0.000) 1.995 4.004 ( 0.000 0.576 0.000) 0.576 4.026 ( 0.000 -0.466 0.000) 0.466 4.102 ( 0.000 -0.871 0.000) 0.871 4.103 ( 0.000 -0.413 -0.000) 0.413 4.160 ( 0.000 0.108 0.000) 0.108 4.347 ( 0.000 0.369 0.000) 0.369 4.458 ( 0.000 -1.020 0.000) 1.020 4.493 ( 0.000 0.488 0.000) 0.488 4.575 ( 0.000 1.881 0.000) 1.881 4.869 ( 0.000 -1.079 -0.000) 1.079 4.916 ( 0.000 -1.951 0.000) 1.951 5.210 ( 0.000 -0.307 0.000) 0.307 5.460 ( 0.000 0.170 -0.000) 0.170 ======================= Grid point 162 (53/54) ======================= q-point: ( 0.20 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.534 ( 1.070 -3.241 0.000) 3.413 0.683 ( -2.332 -7.192 0.000) 7.561 1.435 ( 1.835 -0.010 0.000) 1.835 1.470 ( -0.740 -1.800 0.000) 1.946 1.677 ( -6.841 6.263 0.000) 9.275 1.763 ( -3.872 7.124 0.000) 8.108 1.943 ( -4.435 -1.799 0.000) 4.786 2.002 ( 0.575 -0.286 -0.000) 0.642 2.043 ( 3.974 -0.329 0.000) 3.988 2.078 ( 5.480 3.501 0.000) 6.503 2.242 ( -0.412 -0.699 -0.000) 0.812 2.242 ( -7.524 -1.603 0.000) 7.693 2.329 ( 0.095 3.978 0.000) 3.979 2.418 ( -2.455 -6.258 0.000) 6.722 2.475 ( -9.144 9.209 -0.000) 12.978 2.480 ( -3.526 6.090 0.000) 7.037 2.524 ( -2.158 -9.314 0.000) 9.561 2.648 ( -1.349 2.358 0.000) 2.717 2.651 ( 4.167 -6.717 -0.000) 7.905 2.740 ( -9.486 -8.100 0.000) 12.474 2.873 ( -0.348 0.589 0.000) 0.684 2.912 ( -4.928 -4.172 0.000) 6.457 2.958 ( 4.146 1.771 0.000) 4.509 3.092 ( 9.308 5.673 -0.000) 10.900 3.174 ( 7.296 3.005 0.000) 7.890 3.257 ( 8.807 -3.727 0.000) 9.564 3.315 ( 4.994 -3.459 0.000) 6.075 3.345 ( 9.394 -1.461 0.000) 9.507 3.546 ( -4.254 1.525 0.000) 4.519 3.586 ( 2.468 4.384 0.000) 5.031 3.696 ( -2.288 0.220 0.000) 2.298 3.706 ( -3.169 1.237 0.000) 3.402 3.757 ( -2.543 -1.488 0.000) 2.946 3.767 ( -2.397 -4.852 -0.000) 5.412 3.952 ( -1.837 1.113 0.000) 2.147 3.969 ( -3.399 1.176 0.000) 3.596 3.983 ( 0.520 -1.534 0.000) 1.620 4.087 ( -2.431 0.272 0.000) 2.446 4.091 ( -1.525 0.453 0.000) 1.590 4.229 ( 7.123 -1.666 0.000) 7.315 4.338 ( -4.096 1.236 0.000) 4.278 4.386 ( 0.211 -3.051 0.000) 3.059 4.592 ( 6.426 1.398 0.000) 6.576 4.671 ( 4.669 2.506 0.000) 5.299 4.862 ( -0.311 -2.611 -0.000) 2.629 4.899 ( -1.353 -2.818 0.000) 3.126 5.217 ( 0.901 0.145 0.000) 0.913 5.427 ( -2.922 0.325 -0.000) 2.940 ======================= Grid point 164 (54/54) ======================= q-point: ( 0.40 0.45 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 6.10e-05 6.10e-05 0.00e+00 0.00e+00 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.568 ( 2.028 -5.007 0.000) 5.402 0.622 ( -2.869 -6.510 0.000) 7.114 1.469 ( 0.914 -0.217 0.000) 0.939 1.484 ( 1.415 4.550 0.000) 4.765 1.575 ( -1.023 -2.600 0.000) 2.794 1.650 ( -5.616 2.361 0.000) 6.092 1.882 ( 0.234 0.958 0.000) 0.986 1.980 ( -7.705 3.078 -0.000) 8.297 2.043 ( 2.322 2.069 0.000) 3.110 2.120 ( -3.231 3.157 0.000) 4.517 2.208 ( 5.278 -1.628 0.000) 5.524 2.238 ( 2.908 1.314 -0.000) 3.192 2.326 ( -1.746 -0.076 0.000) 1.747 2.350 ( -3.942 -2.071 0.000) 4.453 2.383 ( -0.153 4.823 0.000) 4.826 2.414 ( -2.285 7.312 0.000) 7.661 2.491 ( 0.365 -5.404 0.000) 5.417 2.560 ( -5.685 -3.558 0.000) 6.707 2.638 ( -0.307 -5.507 0.000) 5.515 2.661 ( -2.309 -9.714 0.000) 9.985 2.924 ( 5.073 1.375 0.000) 5.256 2.970 ( 7.659 -3.214 0.000) 8.306 3.005 ( -0.956 0.949 0.000) 1.347 3.144 ( -5.566 -0.526 -0.000) 5.591 3.311 ( 5.082 1.304 0.000) 5.246 3.354 ( 2.050 2.668 0.000) 3.365 3.416 ( 2.036 -2.626 0.000) 3.323 3.456 ( -0.609 -0.715 0.000) 0.939 3.517 ( 2.929 1.210 0.000) 3.169 3.615 ( -4.087 1.083 0.000) 4.228 3.656 ( 3.632 4.156 0.000) 5.519 3.677 ( 0.958 -1.245 0.000) 1.571 3.761 ( 0.820 -4.370 0.000) 4.446 3.764 ( 1.280 0.849 -0.000) 1.536 3.876 ( -3.214 1.848 0.000) 3.707 3.884 ( -2.761 2.894 0.000) 4.000 3.955 ( -0.194 -1.735 0.000) 1.746 4.024 ( -4.450 0.887 0.000) 4.537 4.140 ( 4.415 0.536 -0.000) 4.448 4.237 ( -4.424 0.679 0.000) 4.476 4.358 ( 4.245 -2.973 0.000) 5.183 4.405 ( -0.105 -3.702 0.000) 3.703 4.702 ( 3.003 3.792 -0.000) 4.837 4.727 ( 0.495 4.431 0.000) 4.459 4.865 ( 0.419 -5.439 0.000) 5.455 4.874 ( -0.652 -5.164 0.000) 5.205 5.260 ( 3.089 0.735 0.000) 3.175 5.344 ( -4.247 0.658 -0.000) 4.298 =================== 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 3/10560 10.0 60.268 93.653 2.963 0.000 0.000 0.000 3/10560 20.0 20.207 25.745 1.090 0.000 0.000 0.000 3/10560 30.0 9.749 11.947 0.601 0.000 0.000 0.000 3/10560 40.0 6.048 7.343 0.408 0.000 0.000 0.000 3/10560 50.0 4.350 5.263 0.311 0.000 0.000 0.000 3/10560 60.0 3.409 4.115 0.254 0.000 0.000 0.000 3/10560 70.0 2.815 3.392 0.216 0.000 0.000 0.000 3/10560 80.0 2.406 2.895 0.188 0.000 0.000 0.000 3/10560 90.0 2.105 2.530 0.167 0.000 0.000 0.000 3/10560 100.0 1.875 2.250 0.151 0.000 0.000 0.000 3/10560 110.0 1.691 2.028 0.138 0.000 0.000 0.000 3/10560 120.0 1.541 1.847 0.126 0.000 0.000 0.000 3/10560 130.0 1.417 1.697 0.117 0.000 0.000 0.000 3/10560 140.0 1.311 1.569 0.109 0.000 0.000 0.000 3/10560 150.0 1.221 1.460 0.102 0.000 0.000 0.000 3/10560 160.0 1.142 1.366 0.095 0.000 0.000 0.000 3/10560 170.0 1.073 1.283 0.090 0.000 0.000 0.000 3/10560 180.0 1.012 1.210 0.085 0.000 0.000 0.000 3/10560 190.0 0.958 1.145 0.081 0.000 0.000 0.000 3/10560 200.0 0.909 1.086 0.077 0.000 0.000 0.000 3/10560 210.0 0.865 1.033 0.073 0.000 0.000 0.000 3/10560 220.0 0.825 0.986 0.070 0.000 0.000 0.000 3/10560 230.0 0.789 0.942 0.067 0.000 0.000 0.000 3/10560 240.0 0.756 0.902 0.064 0.000 0.000 0.000 3/10560 250.0 0.725 0.866 0.062 0.000 0.000 0.000 3/10560 260.0 0.697 0.832 0.059 0.000 0.000 0.000 3/10560 270.0 0.671 0.801 0.057 0.000 0.000 0.000 3/10560 280.0 0.647 0.772 0.055 0.000 0.000 0.000 3/10560 290.0 0.624 0.745 0.053 0.000 0.000 0.000 3/10560 300.0 0.603 0.720 0.051 0.000 0.000 0.000 3/10560 310.0 0.584 0.697 0.050 0.000 0.000 0.000 3/10560 320.0 0.565 0.675 0.048 0.000 0.000 0.000 3/10560 330.0 0.548 0.654 0.047 0.000 0.000 0.000 3/10560 340.0 0.532 0.635 0.045 0.000 0.000 0.000 3/10560 350.0 0.517 0.616 0.044 0.000 0.000 0.000 3/10560 360.0 0.502 0.599 0.043 0.000 0.000 0.000 3/10560 370.0 0.489 0.583 0.042 0.000 0.000 0.000 3/10560 380.0 0.476 0.568 0.041 0.000 0.000 0.000 3/10560 390.0 0.464 0.553 0.040 0.000 0.000 0.000 3/10560 400.0 0.452 0.539 0.039 0.000 0.000 0.000 3/10560 410.0 0.441 0.526 0.038 0.000 0.000 0.000 3/10560 420.0 0.430 0.513 0.037 0.000 0.000 0.000 3/10560 430.0 0.420 0.501 0.036 0.000 0.000 0.000 3/10560 440.0 0.411 0.490 0.035 0.000 0.000 0.000 3/10560 450.0 0.402 0.479 0.034 0.000 0.000 0.000 3/10560 460.0 0.393 0.469 0.034 0.000 0.000 0.000 3/10560 470.0 0.384 0.459 0.033 0.000 0.000 0.000 3/10560 480.0 0.376 0.449 0.032 0.000 0.000 0.000 3/10560 490.0 0.369 0.440 0.032 0.000 0.000 0.000 3/10560 500.0 0.361 0.431 0.031 0.000 0.000 0.000 3/10560 510.0 0.354 0.422 0.030 0.000 0.000 0.000 3/10560 520.0 0.347 0.414 0.030 0.000 0.000 0.000 3/10560 530.0 0.341 0.406 0.029 0.000 0.000 0.000 3/10560 540.0 0.335 0.399 0.029 0.000 0.000 0.000 3/10560 550.0 0.328 0.392 0.028 0.000 0.000 0.000 3/10560 560.0 0.323 0.385 0.028 0.000 0.000 0.000 3/10560 570.0 0.317 0.378 0.027 0.000 0.000 0.000 3/10560 580.0 0.311 0.371 0.027 0.000 0.000 0.000 3/10560 590.0 0.306 0.365 0.026 0.000 0.000 0.000 3/10560 600.0 0.301 0.359 0.026 0.000 0.000 0.000 3/10560 610.0 0.296 0.353 0.025 0.000 0.000 0.000 3/10560 620.0 0.291 0.347 0.025 0.000 0.000 0.000 3/10560 630.0 0.287 0.342 0.025 0.000 0.000 0.000 3/10560 640.0 0.282 0.337 0.024 0.000 0.000 0.000 3/10560 650.0 0.278 0.331 0.024 0.000 0.000 0.000 3/10560 660.0 0.274 0.326 0.023 0.000 0.000 0.000 3/10560 670.0 0.270 0.321 0.023 0.000 0.000 0.000 3/10560 680.0 0.266 0.317 0.023 0.000 0.000 0.000 3/10560 690.0 0.262 0.312 0.022 0.000 0.000 0.000 3/10560 700.0 0.258 0.308 0.022 0.000 0.000 0.000 3/10560 710.0 0.254 0.303 0.022 0.000 0.000 0.000 3/10560 720.0 0.251 0.299 0.022 0.000 0.000 0.000 3/10560 730.0 0.247 0.295 0.021 0.000 0.000 0.000 3/10560 740.0 0.244 0.291 0.021 0.000 0.000 0.000 3/10560 750.0 0.241 0.287 0.021 0.000 0.000 0.000 3/10560 760.0 0.238 0.283 0.020 0.000 0.000 0.000 3/10560 770.0 0.235 0.280 0.020 0.000 0.000 0.000 3/10560 780.0 0.232 0.276 0.020 0.000 0.000 0.000 3/10560 790.0 0.229 0.273 0.020 0.000 0.000 0.000 3/10560 800.0 0.226 0.269 0.019 0.000 0.000 0.000 3/10560 810.0 0.223 0.266 0.019 0.000 0.000 0.000 3/10560 820.0 0.220 0.263 0.019 0.000 0.000 0.000 3/10560 830.0 0.218 0.259 0.019 0.000 0.000 0.000 3/10560 840.0 0.215 0.256 0.018 0.000 0.000 0.000 3/10560 850.0 0.212 0.253 0.018 0.000 0.000 0.000 3/10560 860.0 0.210 0.250 0.018 0.000 0.000 0.000 3/10560 870.0 0.208 0.247 0.018 0.000 0.000 0.000 3/10560 880.0 0.205 0.245 0.018 0.000 0.000 0.000 3/10560 890.0 0.203 0.242 0.017 0.000 0.000 0.000 3/10560 900.0 0.201 0.239 0.017 0.000 0.000 0.000 3/10560 910.0 0.198 0.237 0.017 0.000 0.000 0.000 3/10560 920.0 0.196 0.234 0.017 0.000 0.000 0.000 3/10560 930.0 0.194 0.232 0.017 0.000 0.000 0.000 3/10560 940.0 0.192 0.229 0.017 0.000 0.000 0.000 3/10560 950.0 0.190 0.227 0.016 0.000 0.000 0.000 3/10560 960.0 0.188 0.224 0.016 0.000 0.000 0.000 3/10560 970.0 0.186 0.222 0.016 0.000 0.000 0.000 3/10560 980.0 0.184 0.220 0.016 0.000 0.000 0.000 3/10560 990.0 0.182 0.217 0.016 0.000 0.000 0.000 3/10560 1000.0 0.181 0.215 0.016 0.000 0.000 0.000 3/10560 Thermal conductivity related properties were written into "kappa-m5114.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:48:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|