----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:43:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) Number of symmetry operations in supercell: 144 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.225855101936613 1.862448311469827 5.925662146666661 b -3.225855101936606 1.862448311469827 5.925662146666661 c 0.000000000000003 -3.724896622939661 5.925662146666661 Atomic positions (fractional): *1 Cl 0.40665188735181 0.75000000000000 0.09334811264819 35.453 2 Cl 0.75000000000000 0.09334811264819 0.40665188735181 35.453 3 Cl 0.90665188735181 0.59334811264819 0.25000000000000 35.453 4 Cl 0.25000000000000 0.90665188735181 0.59334811264819 35.453 5 Cl 0.59334811264819 0.25000000000000 0.90665188735181 35.453 6 Cl 0.09334811264819 0.40665188735181 0.75000000000000 35.453 *7 Tm 0.50000000000000 0.50000000000000 0.50000000000000 168.934 8 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.451710203873220 0.000000000000000 0.000000000000000 b -3.225855101936610 5.587344934409488 0.000000000000000 c 0.000000000000000 0.000000000000000 17.776986440000002 Atomic positions (fractional): *1 Cl 0.32331855401848 0.98998522068515 0.08333333333333 35.453 > 1 2 Cl 0.66666666666667 0.67668144598152 0.08333333333333 35.453 > 2 3 Cl 0.65665188735181 0.00000000000000 0.25000000000000 35.453 > 3 4 Cl 0.00000000000000 0.65665188735181 0.25000000000000 35.453 > 4 5 Cl 0.34334811264819 0.34334811264819 0.25000000000000 35.453 > 5 6 Cl 0.01001477931485 0.33333333333333 0.08333333333333 35.453 > 6 7 Cl 0.98998522068515 0.32331855401848 0.41666666666667 35.453 > 1 8 Cl 0.33333333333333 0.01001477931485 0.41666666666667 35.453 > 2 9 Cl 0.32331855401848 0.33333333333333 0.58333333333333 35.453 > 3 10 Cl 0.66666666666667 0.98998522068515 0.58333333333333 35.453 > 4 11 Cl 0.01001477931485 0.67668144598152 0.58333333333333 35.453 > 5 12 Cl 0.67668144598152 0.66666666666667 0.41666666666667 35.453 > 6 13 Cl 0.65665188735181 0.65665188735181 0.75000000000000 35.453 > 1 14 Cl 0.00000000000000 0.34334811264819 0.75000000000000 35.453 > 2 15 Cl 0.98998522068515 0.66666666666667 0.91666666666667 35.453 > 3 16 Cl 0.33333333333333 0.32331855401848 0.91666666666667 35.453 > 4 17 Cl 0.67668144598152 0.01001477931485 0.91666666666667 35.453 > 5 18 Cl 0.34334811264819 0.00000000000000 0.75000000000000 35.453 > 6 *19 Tm 0.33333333333333 0.66666666666667 0.16666666666667 168.934 > 7 20 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 > 8 21 Tm 0.00000000000000 0.00000000000000 0.50000000000000 168.934 > 7 22 Tm 0.66666666666667 0.33333333333333 0.33333333333333 168.934 > 8 23 Tm 0.66666666666667 0.33333333333333 0.83333333333333 168.934 > 7 24 Tm 0.33333333333333 0.66666666666667 0.66666666666667 168.934 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.903420407746440 0.000000000000000 0.000000000000000 b -6.451710203873220 11.174689868818977 0.000000000000000 c 0.000000000000000 0.000000000000000 17.776986440000002 Atomic positions (fractional): *1 Cl 0.16165927700924 0.49499261034257 0.08333333333333 35.453 > 1 2 Cl 0.66165927700924 0.49499261034257 0.08333333333333 35.453 > 1 3 Cl 0.16165927700924 0.99499261034257 0.08333333333333 35.453 > 1 4 Cl 0.66165927700924 0.99499261034257 0.08333333333333 35.453 > 1 5 Cl 0.33333333333333 0.33834072299076 0.08333333333333 35.453 > 2 6 Cl 0.83333333333333 0.33834072299076 0.08333333333333 35.453 > 2 7 Cl 0.33333333333333 0.83834072299076 0.08333333333333 35.453 > 2 8 Cl 0.83333333333333 0.83834072299076 0.08333333333333 35.453 > 2 9 Cl 0.32832594367591 0.00000000000000 0.25000000000000 35.453 > 3 10 Cl 0.82832594367591 0.00000000000000 0.25000000000000 35.453 > 3 11 Cl 0.32832594367591 0.50000000000000 0.25000000000000 35.453 > 3 12 Cl 0.82832594367591 0.50000000000000 0.25000000000000 35.453 > 3 13 Cl 0.00000000000000 0.32832594367591 0.25000000000000 35.453 > 4 14 Cl 0.50000000000000 0.32832594367591 0.25000000000000 35.453 > 4 15 Cl 0.00000000000000 0.82832594367591 0.25000000000000 35.453 > 4 16 Cl 0.50000000000000 0.82832594367591 0.25000000000000 35.453 > 4 17 Cl 0.17167405632409 0.17167405632409 0.25000000000000 35.453 > 5 18 Cl 0.67167405632409 0.17167405632409 0.25000000000000 35.453 > 5 19 Cl 0.17167405632409 0.67167405632409 0.25000000000000 35.453 > 5 20 Cl 0.67167405632409 0.67167405632409 0.25000000000000 35.453 > 5 21 Cl 0.00500738965743 0.16666666666667 0.08333333333333 35.453 > 6 22 Cl 0.50500738965743 0.16666666666667 0.08333333333333 35.453 > 6 23 Cl 0.00500738965743 0.66666666666667 0.08333333333333 35.453 > 6 24 Cl 0.50500738965743 0.66666666666667 0.08333333333333 35.453 > 6 25 Cl 0.49499261034257 0.16165927700924 0.41666666666667 35.453 > 1 26 Cl 0.99499261034257 0.16165927700924 0.41666666666667 35.453 > 1 27 Cl 0.49499261034257 0.66165927700924 0.41666666666667 35.453 > 1 28 Cl 0.99499261034257 0.66165927700924 0.41666666666667 35.453 > 1 29 Cl 0.16666666666667 0.00500738965743 0.41666666666667 35.453 > 2 30 Cl 0.66666666666667 0.00500738965743 0.41666666666667 35.453 > 2 31 Cl 0.16666666666667 0.50500738965743 0.41666666666667 35.453 > 2 32 Cl 0.66666666666667 0.50500738965743 0.41666666666667 35.453 > 2 33 Cl 0.16165927700924 0.16666666666667 0.58333333333333 35.453 > 3 34 Cl 0.66165927700924 0.16666666666667 0.58333333333333 35.453 > 3 35 Cl 0.16165927700924 0.66666666666667 0.58333333333333 35.453 > 3 36 Cl 0.66165927700924 0.66666666666667 0.58333333333333 35.453 > 3 37 Cl 0.33333333333333 0.49499261034257 0.58333333333333 35.453 > 4 38 Cl 0.83333333333333 0.49499261034257 0.58333333333333 35.453 > 4 39 Cl 0.33333333333333 0.99499261034257 0.58333333333333 35.453 > 4 40 Cl 0.83333333333333 0.99499261034257 0.58333333333333 35.453 > 4 41 Cl 0.00500738965743 0.33834072299076 0.58333333333333 35.453 > 5 42 Cl 0.50500738965743 0.33834072299076 0.58333333333333 35.453 > 5 43 Cl 0.00500738965743 0.83834072299076 0.58333333333333 35.453 > 5 44 Cl 0.50500738965743 0.83834072299076 0.58333333333333 35.453 > 5 45 Cl 0.33834072299076 0.33333333333333 0.41666666666667 35.453 > 6 46 Cl 0.83834072299076 0.33333333333333 0.41666666666667 35.453 > 6 47 Cl 0.33834072299076 0.83333333333333 0.41666666666667 35.453 > 6 48 Cl 0.83834072299076 0.83333333333333 0.41666666666667 35.453 > 6 49 Cl 0.32832594367591 0.32832594367591 0.75000000000000 35.453 > 1 50 Cl 0.82832594367591 0.32832594367591 0.75000000000000 35.453 > 1 51 Cl 0.32832594367591 0.82832594367591 0.75000000000000 35.453 > 1 52 Cl 0.82832594367591 0.82832594367591 0.75000000000000 35.453 > 1 53 Cl 0.00000000000000 0.17167405632409 0.75000000000000 35.453 > 2 54 Cl 0.50000000000000 0.17167405632409 0.75000000000000 35.453 > 2 55 Cl 0.00000000000000 0.67167405632409 0.75000000000000 35.453 > 2 56 Cl 0.50000000000000 0.67167405632409 0.75000000000000 35.453 > 2 57 Cl 0.49499261034257 0.33333333333333 0.91666666666667 35.453 > 3 58 Cl 0.99499261034257 0.33333333333333 0.91666666666667 35.453 > 3 59 Cl 0.49499261034257 0.83333333333333 0.91666666666667 35.453 > 3 60 Cl 0.99499261034257 0.83333333333333 0.91666666666667 35.453 > 3 61 Cl 0.16666666666667 0.16165927700924 0.91666666666667 35.453 > 4 62 Cl 0.66666666666667 0.16165927700924 0.91666666666667 35.453 > 4 63 Cl 0.16666666666667 0.66165927700924 0.91666666666667 35.453 > 4 64 Cl 0.66666666666667 0.66165927700924 0.91666666666667 35.453 > 4 65 Cl 0.33834072299076 0.00500738965743 0.91666666666667 35.453 > 5 66 Cl 0.83834072299076 0.00500738965743 0.91666666666667 35.453 > 5 67 Cl 0.33834072299076 0.50500738965743 0.91666666666667 35.453 > 5 68 Cl 0.83834072299076 0.50500738965743 0.91666666666667 35.453 > 5 69 Cl 0.17167405632409 0.00000000000000 0.75000000000000 35.453 > 6 70 Cl 0.67167405632409 0.00000000000000 0.75000000000000 35.453 > 6 71 Cl 0.17167405632409 0.50000000000000 0.75000000000000 35.453 > 6 72 Cl 0.67167405632409 0.50000000000000 0.75000000000000 35.453 > 6 *73 Tm 0.16666666666667 0.33333333333333 0.16666666666667 168.934 > 7 74 Tm 0.66666666666667 0.33333333333333 0.16666666666667 168.934 > 7 75 Tm 0.16666666666667 0.83333333333333 0.16666666666667 168.934 > 7 76 Tm 0.66666666666667 0.83333333333333 0.16666666666667 168.934 > 7 77 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 > 8 78 Tm 0.50000000000000 0.00000000000000 0.00000000000000 168.934 > 8 79 Tm 0.00000000000000 0.50000000000000 0.00000000000000 168.934 > 8 80 Tm 0.50000000000000 0.50000000000000 0.00000000000000 168.934 > 8 81 Tm 0.00000000000000 0.00000000000000 0.50000000000000 168.934 > 7 82 Tm 0.50000000000000 0.00000000000000 0.50000000000000 168.934 > 7 83 Tm 0.00000000000000 0.50000000000000 0.50000000000000 168.934 > 7 84 Tm 0.50000000000000 0.50000000000000 0.50000000000000 168.934 > 7 85 Tm 0.33333333333333 0.16666666666667 0.33333333333333 168.934 > 8 86 Tm 0.83333333333333 0.16666666666667 0.33333333333333 168.934 > 8 87 Tm 0.33333333333333 0.66666666666667 0.33333333333333 168.934 > 8 88 Tm 0.83333333333333 0.66666666666667 0.33333333333333 168.934 > 8 89 Tm 0.33333333333333 0.16666666666667 0.83333333333333 168.934 > 7 90 Tm 0.83333333333333 0.16666666666667 0.83333333333333 168.934 > 7 91 Tm 0.33333333333333 0.66666666666667 0.83333333333333 168.934 > 7 92 Tm 0.83333333333333 0.66666666666667 0.83333333333333 168.934 > 7 93 Tm 0.16666666666667 0.33333333333333 0.66666666666667 168.934 > 8 94 Tm 0.66666666666667 0.33333333333333 0.66666666666667 168.934 > 8 95 Tm 0.16666666666667 0.83333333333333 0.66666666666667 168.934 > 8 96 Tm 0.66666666666667 0.83333333333333 0.66666666666667 168.934 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3516983 0.0000000 0.0000000 -0.0000000 3.3516983 0.0000000 0.0000000 0.0000000 3.4594973 -------------------------- Born effective charges -------------------------- 1 Cl -1.5576093 0.4612775 -0.8895768 0.4612775 -1.0249720 0.5135974 -0.9065444 0.5233936 -1.3810053 2 Cl -1.5576093 -0.4612775 0.8895768 -0.4612775 -1.0249720 0.5135974 0.9065444 0.5233936 -1.3810053 3 Cl -0.7586533 -0.0000000 -0.0000000 0.0000000 -1.8239280 -1.0271948 -0.0000000 -1.0467873 -1.3810053 4 Cl -1.5576093 -0.4612775 0.8895768 -0.4612775 -1.0249720 0.5135974 0.9065444 0.5233936 -1.3810053 5 Cl -1.5576093 0.4612775 -0.8895768 0.4612775 -1.0249720 0.5135974 -0.9065444 0.5233936 -1.3810053 6 Cl -0.7586533 -0.0000000 -0.0000000 0.0000000 -1.8239280 -1.0271948 -0.0000000 -1.0467873 -1.3810053 7 Tm 3.8738720 -0.6045922 0.0000000 0.6045923 3.8738720 0.0000000 -0.0000000 0.0000000 4.1430159 8 Tm 3.8738720 0.6045922 0.0000000 -0.6045923 3.8738720 0.0000000 -0.0000000 0.0000000 4.1430159 ---------------------------------------------------------------------------- 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: 4992/4992 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 335 Number of blocks in projector: 170 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 158 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 49 Use standard eigh solver. Tree of FC basis block matrices: - (335, 327), data: False |-- (49, 47), data: True |-- (128, 126), data: True |-- (158, 154), data: True ----- Solver_atoms: 1 -- 96 / 96 Time (Solver_compr_matrix_reshape): 0.011 Solver_block: 80 / 80 - Time: 0.195 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.208 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 288/288 Permutation basis: 4992/4992 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 335 Number of blocks in projector: 170 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 158 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 49 Use standard eigh solver. Tree of FC basis block matrices: - (335, 327), data: False |-- (49, 47), data: True |-- (128, 126), data: True |-- (158, 154), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) 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 06:43:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:43:53]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.225855101936613 1.862448311469827 5.925662146666661 b -3.225855101936606 1.862448311469827 5.925662146666661 c 0.000000000000003 -3.724896622939661 5.925662146666661 Atomic positions (fractional): 1 Cl 0.40665188735181 0.75000000000000 0.09334811264819 35.453 2 Cl 0.75000000000000 0.09334811264819 0.40665188735181 35.453 3 Cl 0.90665188735181 0.59334811264819 0.25000000000000 35.453 4 Cl 0.25000000000000 0.90665188735181 0.59334811264819 35.453 5 Cl 0.59334811264819 0.25000000000000 0.90665188735181 35.453 6 Cl 0.09334811264819 0.40665188735181 0.75000000000000 35.453 7 Tm 0.50000000000000 0.50000000000000 0.50000000000000 168.934 8 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.903420407746440 0.000000000000000 0.000000000000000 b -6.451710203873220 11.174689868818977 0.000000000000000 c 0.000000000000000 0.000000000000000 17.776986440000002 Atomic positions (fractional): 1 Cl 0.16165927700924 0.49499261034257 0.08333333333333 35.453 > 1 2 Cl 0.66165927700924 0.49499261034257 0.08333333333333 35.453 > 1 3 Cl 0.16165927700924 0.99499261034257 0.08333333333333 35.453 > 1 4 Cl 0.66165927700924 0.99499261034257 0.08333333333333 35.453 > 1 5 Cl 0.33333333333333 0.33834072299076 0.08333333333333 35.453 > 5 6 Cl 0.83333333333333 0.33834072299076 0.08333333333333 35.453 > 5 7 Cl 0.33333333333333 0.83834072299076 0.08333333333333 35.453 > 5 8 Cl 0.83333333333333 0.83834072299076 0.08333333333333 35.453 > 5 9 Cl 0.32832594367591 0.00000000000000 0.25000000000000 35.453 > 9 10 Cl 0.82832594367591 0.00000000000000 0.25000000000000 35.453 > 9 11 Cl 0.32832594367591 0.50000000000000 0.25000000000000 35.453 > 9 12 Cl 0.82832594367591 0.50000000000000 0.25000000000000 35.453 > 9 13 Cl 0.00000000000000 0.32832594367591 0.25000000000000 35.453 > 13 14 Cl 0.50000000000000 0.32832594367591 0.25000000000000 35.453 > 13 15 Cl 0.00000000000000 0.82832594367591 0.25000000000000 35.453 > 13 16 Cl 0.50000000000000 0.82832594367591 0.25000000000000 35.453 > 13 17 Cl 0.17167405632409 0.17167405632409 0.25000000000000 35.453 > 17 18 Cl 0.67167405632409 0.17167405632409 0.25000000000000 35.453 > 17 19 Cl 0.17167405632409 0.67167405632409 0.25000000000000 35.453 > 17 20 Cl 0.67167405632409 0.67167405632409 0.25000000000000 35.453 > 17 21 Cl 0.00500738965743 0.16666666666667 0.08333333333333 35.453 > 21 22 Cl 0.50500738965743 0.16666666666667 0.08333333333333 35.453 > 21 23 Cl 0.00500738965743 0.66666666666667 0.08333333333333 35.453 > 21 24 Cl 0.50500738965743 0.66666666666667 0.08333333333333 35.453 > 21 25 Cl 0.49499261034257 0.16165927700924 0.41666666666667 35.453 > 1 26 Cl 0.99499261034257 0.16165927700924 0.41666666666667 35.453 > 1 27 Cl 0.49499261034257 0.66165927700924 0.41666666666667 35.453 > 1 28 Cl 0.99499261034257 0.66165927700924 0.41666666666667 35.453 > 1 29 Cl 0.16666666666667 0.00500738965743 0.41666666666667 35.453 > 5 30 Cl 0.66666666666667 0.00500738965743 0.41666666666667 35.453 > 5 31 Cl 0.16666666666667 0.50500738965743 0.41666666666667 35.453 > 5 32 Cl 0.66666666666667 0.50500738965743 0.41666666666667 35.453 > 5 33 Cl 0.16165927700924 0.16666666666667 0.58333333333333 35.453 > 9 34 Cl 0.66165927700924 0.16666666666667 0.58333333333333 35.453 > 9 35 Cl 0.16165927700924 0.66666666666667 0.58333333333333 35.453 > 9 36 Cl 0.66165927700924 0.66666666666667 0.58333333333333 35.453 > 9 37 Cl 0.33333333333333 0.49499261034257 0.58333333333333 35.453 > 13 38 Cl 0.83333333333333 0.49499261034257 0.58333333333333 35.453 > 13 39 Cl 0.33333333333333 0.99499261034257 0.58333333333333 35.453 > 13 40 Cl 0.83333333333333 0.99499261034257 0.58333333333333 35.453 > 13 41 Cl 0.00500738965743 0.33834072299076 0.58333333333333 35.453 > 17 42 Cl 0.50500738965743 0.33834072299076 0.58333333333333 35.453 > 17 43 Cl 0.00500738965743 0.83834072299076 0.58333333333333 35.453 > 17 44 Cl 0.50500738965743 0.83834072299076 0.58333333333333 35.453 > 17 45 Cl 0.33834072299076 0.33333333333333 0.41666666666667 35.453 > 21 46 Cl 0.83834072299076 0.33333333333333 0.41666666666667 35.453 > 21 47 Cl 0.33834072299076 0.83333333333333 0.41666666666667 35.453 > 21 48 Cl 0.83834072299076 0.83333333333333 0.41666666666667 35.453 > 21 49 Cl 0.32832594367591 0.32832594367591 0.75000000000000 35.453 > 1 50 Cl 0.82832594367591 0.32832594367591 0.75000000000000 35.453 > 1 51 Cl 0.32832594367591 0.82832594367591 0.75000000000000 35.453 > 1 52 Cl 0.82832594367591 0.82832594367591 0.75000000000000 35.453 > 1 53 Cl 0.00000000000000 0.17167405632409 0.75000000000000 35.453 > 5 54 Cl 0.50000000000000 0.17167405632409 0.75000000000000 35.453 > 5 55 Cl 0.00000000000000 0.67167405632409 0.75000000000000 35.453 > 5 56 Cl 0.50000000000000 0.67167405632409 0.75000000000000 35.453 > 5 57 Cl 0.49499261034257 0.33333333333333 0.91666666666667 35.453 > 9 58 Cl 0.99499261034257 0.33333333333333 0.91666666666667 35.453 > 9 59 Cl 0.49499261034257 0.83333333333333 0.91666666666667 35.453 > 9 60 Cl 0.99499261034257 0.83333333333333 0.91666666666667 35.453 > 9 61 Cl 0.16666666666667 0.16165927700924 0.91666666666667 35.453 > 13 62 Cl 0.66666666666667 0.16165927700924 0.91666666666667 35.453 > 13 63 Cl 0.16666666666667 0.66165927700924 0.91666666666667 35.453 > 13 64 Cl 0.66666666666667 0.66165927700924 0.91666666666667 35.453 > 13 65 Cl 0.33834072299076 0.00500738965743 0.91666666666667 35.453 > 17 66 Cl 0.83834072299076 0.00500738965743 0.91666666666667 35.453 > 17 67 Cl 0.33834072299076 0.50500738965743 0.91666666666667 35.453 > 17 68 Cl 0.83834072299076 0.50500738965743 0.91666666666667 35.453 > 17 69 Cl 0.17167405632409 0.00000000000000 0.75000000000000 35.453 > 21 70 Cl 0.67167405632409 0.00000000000000 0.75000000000000 35.453 > 21 71 Cl 0.17167405632409 0.50000000000000 0.75000000000000 35.453 > 21 72 Cl 0.67167405632409 0.50000000000000 0.75000000000000 35.453 > 21 73 Tm 0.16666666666667 0.33333333333333 0.16666666666667 168.934 > 73 74 Tm 0.66666666666667 0.33333333333333 0.16666666666667 168.934 > 73 75 Tm 0.16666666666667 0.83333333333333 0.16666666666667 168.934 > 73 76 Tm 0.66666666666667 0.83333333333333 0.16666666666667 168.934 > 73 77 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 > 77 78 Tm 0.50000000000000 0.00000000000000 0.00000000000000 168.934 > 77 79 Tm 0.00000000000000 0.50000000000000 0.00000000000000 168.934 > 77 80 Tm 0.50000000000000 0.50000000000000 0.00000000000000 168.934 > 77 81 Tm 0.00000000000000 0.00000000000000 0.50000000000000 168.934 > 73 82 Tm 0.50000000000000 0.00000000000000 0.50000000000000 168.934 > 73 83 Tm 0.00000000000000 0.50000000000000 0.50000000000000 168.934 > 73 84 Tm 0.50000000000000 0.50000000000000 0.50000000000000 168.934 > 73 85 Tm 0.33333333333333 0.16666666666667 0.33333333333333 168.934 > 77 86 Tm 0.83333333333333 0.16666666666667 0.33333333333333 168.934 > 77 87 Tm 0.33333333333333 0.66666666666667 0.33333333333333 168.934 > 77 88 Tm 0.83333333333333 0.66666666666667 0.33333333333333 168.934 > 77 89 Tm 0.33333333333333 0.16666666666667 0.83333333333333 168.934 > 73 90 Tm 0.83333333333333 0.16666666666667 0.83333333333333 168.934 > 73 91 Tm 0.33333333333333 0.66666666666667 0.83333333333333 168.934 > 73 92 Tm 0.83333333333333 0.66666666666667 0.83333333333333 168.934 > 73 93 Tm 0.16666666666667 0.33333333333333 0.66666666666667 168.934 > 77 94 Tm 0.66666666666667 0.33333333333333 0.66666666666667 168.934 > 77 95 Tm 0.16666666666667 0.83333333333333 0.66666666666667 168.934 > 77 96 Tm 0.66666666666667 0.83333333333333 0.66666666666667 168.934 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3516983 0.0000000 0.0000000 -0.0000000 3.3516983 0.0000000 0.0000000 0.0000000 3.4594973 -------------------------- Born effective charges -------------------------- 1 Cl -1.5576093 0.4612775 -0.8895768 0.4612775 -1.0249720 0.5135974 -0.9065444 0.5233936 -1.3810053 2 Cl -1.5576093 -0.4612775 0.8895768 -0.4612775 -1.0249720 0.5135974 0.9065444 0.5233936 -1.3810053 3 Cl -0.7586533 -0.0000000 -0.0000000 0.0000000 -1.8239280 -1.0271948 -0.0000000 -1.0467873 -1.3810053 4 Cl -1.5576093 -0.4612775 0.8895768 -0.4612775 -1.0249720 0.5135974 0.9065444 0.5233936 -1.3810053 5 Cl -1.5576093 0.4612775 -0.8895768 0.4612775 -1.0249720 0.5135974 -0.9065444 0.5233936 -1.3810053 6 Cl -0.7586533 -0.0000000 -0.0000000 0.0000000 -1.8239280 -1.0271948 -0.0000000 -1.0467873 -1.3810053 7 Tm 3.8738720 -0.6045922 0.0000000 0.6045923 3.8738720 0.0000000 -0.0000000 0.0000000 4.1430159 8 Tm 3.8738720 0.6045922 0.0000000 -0.6045923 3.8738720 0.0000000 -0.0000000 0.0000000 4.1430159 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000001 (yxz) 0.00000001 (yxz) 0.00000001 (yzx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000003 (xy) -0.00000003 (xy) 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 06:43:58]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:43:59]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3c (167) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.225855101936613 1.862448311469827 5.925662146666661 b -3.225855101936606 1.862448311469827 5.925662146666661 c 0.000000000000003 -3.724896622939661 5.925662146666661 Atomic positions (fractional): 1 Cl 0.40665188735181 0.75000000000000 0.09334811264819 35.453 2 Cl 0.75000000000000 0.09334811264819 0.40665188735181 35.453 3 Cl 0.90665188735181 0.59334811264819 0.25000000000000 35.453 4 Cl 0.25000000000000 0.90665188735181 0.59334811264819 35.453 5 Cl 0.59334811264819 0.25000000000000 0.90665188735181 35.453 6 Cl 0.09334811264819 0.40665188735181 0.75000000000000 35.453 7 Tm 0.50000000000000 0.50000000000000 0.50000000000000 168.934 8 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.903420407746440 0.000000000000000 0.000000000000000 b -6.451710203873220 11.174689868818977 0.000000000000000 c 0.000000000000000 0.000000000000000 17.776986440000002 Atomic positions (fractional): 1 Cl 0.16165927700924 0.49499261034257 0.08333333333333 35.453 > 1 2 Cl 0.66165927700924 0.49499261034257 0.08333333333333 35.453 > 1 3 Cl 0.16165927700924 0.99499261034257 0.08333333333333 35.453 > 1 4 Cl 0.66165927700924 0.99499261034257 0.08333333333333 35.453 > 1 5 Cl 0.33333333333333 0.33834072299076 0.08333333333333 35.453 > 5 6 Cl 0.83333333333333 0.33834072299076 0.08333333333333 35.453 > 5 7 Cl 0.33333333333333 0.83834072299076 0.08333333333333 35.453 > 5 8 Cl 0.83333333333333 0.83834072299076 0.08333333333333 35.453 > 5 9 Cl 0.32832594367591 0.00000000000000 0.25000000000000 35.453 > 9 10 Cl 0.82832594367591 0.00000000000000 0.25000000000000 35.453 > 9 11 Cl 0.32832594367591 0.50000000000000 0.25000000000000 35.453 > 9 12 Cl 0.82832594367591 0.50000000000000 0.25000000000000 35.453 > 9 13 Cl 0.00000000000000 0.32832594367591 0.25000000000000 35.453 > 13 14 Cl 0.50000000000000 0.32832594367591 0.25000000000000 35.453 > 13 15 Cl 0.00000000000000 0.82832594367591 0.25000000000000 35.453 > 13 16 Cl 0.50000000000000 0.82832594367591 0.25000000000000 35.453 > 13 17 Cl 0.17167405632409 0.17167405632409 0.25000000000000 35.453 > 17 18 Cl 0.67167405632409 0.17167405632409 0.25000000000000 35.453 > 17 19 Cl 0.17167405632409 0.67167405632409 0.25000000000000 35.453 > 17 20 Cl 0.67167405632409 0.67167405632409 0.25000000000000 35.453 > 17 21 Cl 0.00500738965743 0.16666666666667 0.08333333333333 35.453 > 21 22 Cl 0.50500738965743 0.16666666666667 0.08333333333333 35.453 > 21 23 Cl 0.00500738965743 0.66666666666667 0.08333333333333 35.453 > 21 24 Cl 0.50500738965743 0.66666666666667 0.08333333333333 35.453 > 21 25 Cl 0.49499261034257 0.16165927700924 0.41666666666667 35.453 > 1 26 Cl 0.99499261034257 0.16165927700924 0.41666666666667 35.453 > 1 27 Cl 0.49499261034257 0.66165927700924 0.41666666666667 35.453 > 1 28 Cl 0.99499261034257 0.66165927700924 0.41666666666667 35.453 > 1 29 Cl 0.16666666666667 0.00500738965743 0.41666666666667 35.453 > 5 30 Cl 0.66666666666667 0.00500738965743 0.41666666666667 35.453 > 5 31 Cl 0.16666666666667 0.50500738965743 0.41666666666667 35.453 > 5 32 Cl 0.66666666666667 0.50500738965743 0.41666666666667 35.453 > 5 33 Cl 0.16165927700924 0.16666666666667 0.58333333333333 35.453 > 9 34 Cl 0.66165927700924 0.16666666666667 0.58333333333333 35.453 > 9 35 Cl 0.16165927700924 0.66666666666667 0.58333333333333 35.453 > 9 36 Cl 0.66165927700924 0.66666666666667 0.58333333333333 35.453 > 9 37 Cl 0.33333333333333 0.49499261034257 0.58333333333333 35.453 > 13 38 Cl 0.83333333333333 0.49499261034257 0.58333333333333 35.453 > 13 39 Cl 0.33333333333333 0.99499261034257 0.58333333333333 35.453 > 13 40 Cl 0.83333333333333 0.99499261034257 0.58333333333333 35.453 > 13 41 Cl 0.00500738965743 0.33834072299076 0.58333333333333 35.453 > 17 42 Cl 0.50500738965743 0.33834072299076 0.58333333333333 35.453 > 17 43 Cl 0.00500738965743 0.83834072299076 0.58333333333333 35.453 > 17 44 Cl 0.50500738965743 0.83834072299076 0.58333333333333 35.453 > 17 45 Cl 0.33834072299076 0.33333333333333 0.41666666666667 35.453 > 21 46 Cl 0.83834072299076 0.33333333333333 0.41666666666667 35.453 > 21 47 Cl 0.33834072299076 0.83333333333333 0.41666666666667 35.453 > 21 48 Cl 0.83834072299076 0.83333333333333 0.41666666666667 35.453 > 21 49 Cl 0.32832594367591 0.32832594367591 0.75000000000000 35.453 > 1 50 Cl 0.82832594367591 0.32832594367591 0.75000000000000 35.453 > 1 51 Cl 0.32832594367591 0.82832594367591 0.75000000000000 35.453 > 1 52 Cl 0.82832594367591 0.82832594367591 0.75000000000000 35.453 > 1 53 Cl 0.00000000000000 0.17167405632409 0.75000000000000 35.453 > 5 54 Cl 0.50000000000000 0.17167405632409 0.75000000000000 35.453 > 5 55 Cl 0.00000000000000 0.67167405632409 0.75000000000000 35.453 > 5 56 Cl 0.50000000000000 0.67167405632409 0.75000000000000 35.453 > 5 57 Cl 0.49499261034257 0.33333333333333 0.91666666666667 35.453 > 9 58 Cl 0.99499261034257 0.33333333333333 0.91666666666667 35.453 > 9 59 Cl 0.49499261034257 0.83333333333333 0.91666666666667 35.453 > 9 60 Cl 0.99499261034257 0.83333333333333 0.91666666666667 35.453 > 9 61 Cl 0.16666666666667 0.16165927700924 0.91666666666667 35.453 > 13 62 Cl 0.66666666666667 0.16165927700924 0.91666666666667 35.453 > 13 63 Cl 0.16666666666667 0.66165927700924 0.91666666666667 35.453 > 13 64 Cl 0.66666666666667 0.66165927700924 0.91666666666667 35.453 > 13 65 Cl 0.33834072299076 0.00500738965743 0.91666666666667 35.453 > 17 66 Cl 0.83834072299076 0.00500738965743 0.91666666666667 35.453 > 17 67 Cl 0.33834072299076 0.50500738965743 0.91666666666667 35.453 > 17 68 Cl 0.83834072299076 0.50500738965743 0.91666666666667 35.453 > 17 69 Cl 0.17167405632409 0.00000000000000 0.75000000000000 35.453 > 21 70 Cl 0.67167405632409 0.00000000000000 0.75000000000000 35.453 > 21 71 Cl 0.17167405632409 0.50000000000000 0.75000000000000 35.453 > 21 72 Cl 0.67167405632409 0.50000000000000 0.75000000000000 35.453 > 21 73 Tm 0.16666666666667 0.33333333333333 0.16666666666667 168.934 > 73 74 Tm 0.66666666666667 0.33333333333333 0.16666666666667 168.934 > 73 75 Tm 0.16666666666667 0.83333333333333 0.16666666666667 168.934 > 73 76 Tm 0.66666666666667 0.83333333333333 0.16666666666667 168.934 > 73 77 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 > 77 78 Tm 0.50000000000000 0.00000000000000 0.00000000000000 168.934 > 77 79 Tm 0.00000000000000 0.50000000000000 0.00000000000000 168.934 > 77 80 Tm 0.50000000000000 0.50000000000000 0.00000000000000 168.934 > 77 81 Tm 0.00000000000000 0.00000000000000 0.50000000000000 168.934 > 73 82 Tm 0.50000000000000 0.00000000000000 0.50000000000000 168.934 > 73 83 Tm 0.00000000000000 0.50000000000000 0.50000000000000 168.934 > 73 84 Tm 0.50000000000000 0.50000000000000 0.50000000000000 168.934 > 73 85 Tm 0.33333333333333 0.16666666666667 0.33333333333333 168.934 > 77 86 Tm 0.83333333333333 0.16666666666667 0.33333333333333 168.934 > 77 87 Tm 0.33333333333333 0.66666666666667 0.33333333333333 168.934 > 77 88 Tm 0.83333333333333 0.66666666666667 0.33333333333333 168.934 > 77 89 Tm 0.33333333333333 0.16666666666667 0.83333333333333 168.934 > 73 90 Tm 0.83333333333333 0.16666666666667 0.83333333333333 168.934 > 73 91 Tm 0.33333333333333 0.66666666666667 0.83333333333333 168.934 > 73 92 Tm 0.83333333333333 0.66666666666667 0.83333333333333 168.934 > 73 93 Tm 0.16666666666667 0.33333333333333 0.66666666666667 168.934 > 77 94 Tm 0.66666666666667 0.33333333333333 0.66666666666667 168.934 > 77 95 Tm 0.16666666666667 0.83333333333333 0.66666666666667 168.934 > 77 96 Tm 0.66666666666667 0.83333333333333 0.66666666666667 168.934 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.3516983 0.0000000 0.0000000 -0.0000000 3.3516983 0.0000000 0.0000000 0.0000000 3.4594973 -------------------------- Born effective charges -------------------------- 1 Cl -1.5576093 0.4612775 -0.8895768 0.4612775 -1.0249720 0.5135974 -0.9065444 0.5233936 -1.3810053 2 Cl -1.5576093 -0.4612775 0.8895768 -0.4612775 -1.0249720 0.5135974 0.9065444 0.5233936 -1.3810053 3 Cl -0.7586533 -0.0000000 -0.0000000 0.0000000 -1.8239280 -1.0271948 -0.0000000 -1.0467873 -1.3810053 4 Cl -1.5576093 -0.4612775 0.8895768 -0.4612775 -1.0249720 0.5135974 0.9065444 0.5233936 -1.3810053 5 Cl -1.5576093 0.4612775 -0.8895768 0.4612775 -1.0249720 0.5135974 -0.9065444 0.5233936 -1.3810053 6 Cl -0.7586533 -0.0000000 -0.0000000 0.0000000 -1.8239280 -1.0271948 -0.0000000 -1.0467873 -1.3810053 7 Tm 3.8738720 -0.6045922 0.0000000 0.6045923 3.8738720 0.0000000 -0.0000000 0.0000000 4.1430159 8 Tm 3.8738720 0.6045922 0.0000000 -0.6045923 3.8738720 0.0000000 -0.0000000 0.0000000 4.1430159 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (yxz) 0.00000001 (yxz) 0.00000001 (yzx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 9 ] 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: 0.69, Number of G-points: 297, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/85) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.026 ( 0.000 0.000 0.000) 0.000 2.026 ( 0.000 0.000 0.000) 0.000 2.166 ( 0.000 0.000 0.000) 0.000 2.166 ( 0.000 0.000 0.000) 0.000 2.372 ( 0.000 0.000 0.000) 0.000 2.455 ( 0.000 0.000 0.000) 0.000 2.455 ( 0.000 0.000 0.000) 0.000 2.526 ( 0.000 0.000 0.000) 0.000 3.762 ( 0.000 0.000 0.000) 0.000 4.352 ( 0.000 0.000 0.000) 0.000 4.874 ( 0.000 0.000 0.000) 0.000 4.874 ( 0.000 0.000 0.000) 0.000 5.429 ( 0.000 0.000 0.000) 0.000 5.429 ( 0.000 0.000 0.000) 0.000 5.619 ( 0.000 0.000 0.000) 0.000 6.872 ( 0.000 0.000 0.000) 0.000 7.197 ( 0.000 0.000 0.000) 0.000 7.197 ( 0.000 0.000 0.000) 0.000 7.534 ( 0.000 0.000 0.000) 0.000 7.534 ( 0.000 0.000 0.000) 0.000 9.523 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/85) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.418 ( 14.617 8.439 12.998) 21.303 0.434 ( 16.055 9.269 9.627) 20.889 0.533 ( 21.072 12.166 4.451) 24.736 1.985 ( -2.399 -1.385 -3.014) 4.093 2.134 ( -1.939 -1.120 -0.504) 2.295 2.143 ( 1.364 0.788 0.448) 1.638 2.249 ( -1.152 -0.665 -5.917) 6.064 2.382 ( -4.664 -2.693 0.595) 5.419 2.540 ( 8.105 4.680 -10.437) 14.019 2.631 ( -6.515 -3.761 26.284) 27.339 2.634 ( 6.279 3.625 1.434) 7.391 3.733 ( -2.230 -1.287 -1.196) 2.839 4.381 ( 1.940 1.120 1.905) 2.940 4.871 ( 0.217 0.126 -1.425) 1.447 4.895 ( 1.366 0.788 1.374) 2.092 5.407 ( -2.553 -1.474 2.646) 3.961 5.570 ( -3.983 -2.300 -0.769) 4.663 5.771 ( 3.529 2.037 -16.001) 16.511 6.924 ( -1.628 -0.940 9.823) 10.001 7.189 ( -0.662 -0.382 0.640) 0.997 7.529 ( -0.769 -0.444 1.018) 1.350 7.534 ( 0.240 0.139 -1.246) 1.277 9.096 ( -1.125 -0.650 5.454) 5.607 9.513 ( -0.842 -0.486 -0.396) 1.050 ======================= Grid point 2 (3/85) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( 13.955 8.057 12.005) 20.094 0.850 ( 15.309 8.839 7.280) 19.118 1.000 ( 16.943 9.782 3.468) 19.869 1.902 ( -2.689 -1.553 -3.615) 4.766 2.094 ( -1.384 -0.799 0.886) 1.827 2.181 ( 0.754 0.435 2.291) 2.451 2.185 ( -2.986 -1.724 0.287) 3.460 2.260 ( -5.571 -3.217 -1.421) 6.588 2.597 ( 0.303 0.175 4.822) 4.835 2.753 ( 7.891 4.556 1.579) 9.247 2.784 ( 5.334 3.080 1.868) 6.436 3.646 ( -4.309 -2.488 -2.380) 5.516 4.460 ( 3.246 1.874 4.167) 5.605 4.874 ( 1.665 0.961 -3.820) 4.277 4.951 ( 2.010 1.160 3.647) 4.323 5.348 ( -3.724 -2.150 1.527) 4.564 5.436 ( -7.439 -4.295 1.481) 8.716 5.734 ( 0.778 0.449 -12.414) 12.447 6.967 ( 2.051 1.184 2.938) 3.774 7.186 ( -0.054 -0.031 1.959) 1.960 7.503 ( -2.399 -1.385 1.503) 3.151 7.522 ( -0.438 -0.253 -2.321) 2.375 9.110 ( 0.016 0.009 3.474) 3.474 9.476 ( -1.996 -1.152 -1.049) 2.532 ======================= Grid point 3 (4/85) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( 10.902 6.294 8.915) 15.425 1.217 ( 12.773 7.374 5.725) 15.821 1.333 ( 10.609 6.125 0.446) 12.258 1.821 ( -3.111 -1.796 -1.092) 3.754 2.092 ( 0.821 0.474 0.851) 1.274 2.109 ( -3.629 -2.095 0.498) 4.220 2.121 ( -5.005 -2.890 -2.838) 6.438 2.198 ( -0.543 -0.314 2.194) 2.282 2.674 ( 3.163 1.826 6.679) 7.612 2.883 ( 2.220 1.282 0.809) 2.688 2.954 ( 9.070 5.236 -0.765) 10.501 3.509 ( -5.971 -3.447 -3.172) 7.589 4.581 ( 4.248 2.452 6.933) 8.493 4.907 ( 4.344 2.508 -7.395) 8.936 5.013 ( -0.407 -0.235 6.415) 6.432 5.220 ( -5.534 -3.195 -9.147) 11.158 5.319 ( -5.056 -2.919 12.611) 13.897 5.645 ( -1.849 -1.067 -11.988) 12.177 7.056 ( 4.778 2.759 0.303) 5.525 7.219 ( 1.481 0.855 3.492) 3.889 7.434 ( -4.443 -2.565 1.577) 5.367 7.478 ( -1.897 -1.095 -3.357) 4.008 9.146 ( 1.466 0.846 2.822) 3.291 9.407 ( -3.209 -1.853 -1.845) 4.140 ======================= Grid point 4 (5/85) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( 5.103 2.946 2.756) 6.505 1.448 ( 1.657 0.957 5.694) 6.007 1.537 ( 10.891 6.288 -4.751) 13.444 1.724 ( -6.515 -3.761 2.200) 7.838 2.025 ( -1.018 -0.588 -2.813) 3.049 2.038 ( -2.562 -1.479 0.849) 3.078 2.135 ( 2.329 1.344 0.140) 2.693 2.183 ( -1.770 -1.022 1.119) 2.331 2.800 ( 3.926 2.267 4.885) 6.664 2.888 ( -1.581 -0.913 -1.544) 2.391 3.153 ( 8.187 4.727 0.678) 9.478 3.339 ( -7.120 -4.111 -2.697) 8.652 4.744 ( 5.666 3.271 8.866) 11.019 4.937 ( -6.319 -3.648 -5.403) 9.079 4.979 ( 6.613 3.818 -10.557) 13.029 5.071 ( -6.433 -3.714 7.503) 10.559 5.362 ( 2.246 1.297 10.036) 10.366 5.505 ( -3.682 -2.126 -11.188) 11.969 7.183 ( 6.200 3.580 -0.943) 7.221 7.291 ( 1.288 0.744 4.054) 4.319 7.326 ( -4.428 -2.557 1.746) 5.403 7.396 ( -3.017 -1.742 -4.202) 5.458 9.215 ( 3.051 1.762 2.637) 4.400 9.312 ( -3.749 -2.164 -2.425) 4.961 ======================= Grid point 10 (6/85) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.365 ( -0.000 11.309 8.989) 14.446 0.401 ( -0.000 10.216 13.132) 16.638 0.739 ( -0.000 23.343 18.202) 29.600 2.044 ( -0.000 -0.661 3.025) 3.096 2.134 ( 0.000 3.602 -2.219) 4.231 2.148 ( -0.000 -1.980 0.686) 2.096 2.190 ( 0.000 4.359 -12.531) 13.268 2.374 ( 0.000 -5.291 -0.080) 5.292 2.407 ( -0.000 -7.587 8.190) 11.164 2.618 ( -0.000 6.242 -0.171) 6.245 2.851 ( -0.000 -3.879 14.539) 15.048 3.721 ( 0.000 -2.629 -2.419) 3.572 4.388 ( -0.000 0.725 2.780) 2.873 4.873 ( 0.000 0.383 -1.038) 1.107 4.907 ( -0.000 3.105 2.562) 4.025 5.306 ( 0.000 -8.440 -7.205) 11.097 5.590 ( -0.000 -1.483 0.458) 1.552 5.741 ( 0.000 11.702 -11.498) 16.406 7.004 ( -0.000 -5.968 11.424) 12.890 7.190 ( -0.000 -1.203 0.635) 1.360 7.500 ( 0.000 -2.276 -2.106) 3.101 7.543 ( -0.000 0.737 0.158) 0.754 9.138 ( -0.000 -3.646 6.828) 7.740 9.507 ( 0.000 -1.212 -0.928) 1.527 ======================= Grid point 11 (7/85) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( 13.537 3.089 14.186) 19.850 0.711 ( 14.118 11.163 1.731) 18.081 1.096 ( 3.515 19.534 14.800) 24.758 1.942 ( -6.087 -0.418 -2.477) 6.585 2.119 ( -1.706 -1.215 2.054) 2.934 2.179 ( 0.914 -0.858 0.323) 1.294 2.190 ( 0.342 -1.779 -0.705) 1.944 2.311 ( -3.379 -2.123 -0.427) 4.013 2.461 ( 9.409 -3.797 1.420) 10.245 2.724 ( 4.402 4.697 1.704) 6.659 2.855 ( -3.506 2.875 5.828) 7.384 3.651 ( -2.136 -3.937 -3.681) 5.798 4.431 ( 3.015 -0.719 2.594) 4.042 4.858 ( -0.612 0.280 -1.229) 1.401 4.996 ( 0.974 6.860 4.409) 8.213 5.200 ( 4.284 -12.344 -8.200) 15.426 5.541 ( -4.713 -2.086 3.650) 6.315 5.761 ( -3.191 9.379 -7.940) 12.696 6.995 ( -1.348 -0.981 5.188) 5.450 7.185 ( 0.565 -1.569 1.366) 2.156 7.459 ( 0.709 -4.059 -2.682) 4.916 7.549 ( -0.707 0.502 -0.098) 0.873 9.132 ( -0.529 -2.130 3.853) 4.435 9.476 ( -0.861 -2.115 -1.722) 2.860 ======================= Grid point 12 (8/85) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.013 ( 15.312 0.336 12.644) 19.860 1.065 ( 14.965 9.175 -2.737) 17.766 1.395 ( 2.242 13.090 9.833) 16.525 1.837 ( -2.941 -2.236 -1.819) 4.118 2.091 ( -0.749 -2.490 0.121) 2.603 2.119 ( -2.203 -2.495 -0.239) 3.337 2.167 ( -2.464 -2.213 -1.335) 3.571 2.247 ( -3.274 0.590 3.277) 4.670 2.621 ( 8.690 -1.161 4.816) 10.003 2.867 ( 5.944 4.857 0.451) 7.689 2.881 ( 0.486 2.967 0.118) 3.009 3.528 ( -3.830 -4.924 -4.659) 7.786 4.512 ( 6.347 -2.293 2.501) 7.197 4.853 ( 0.887 0.940 -2.223) 2.571 5.026 ( 0.191 -8.851 -5.232) 10.283 5.179 ( 1.696 6.590 2.771) 7.348 5.447 ( -6.193 -4.102 8.128) 11.011 5.716 ( -6.687 8.319 -7.509) 13.050 7.024 ( 2.092 1.656 1.068) 2.874 7.203 ( 2.112 -1.548 2.672) 3.741 7.406 ( 0.602 -5.564 -3.100) 6.398 7.515 ( -3.148 -0.528 -0.489) 3.229 9.136 ( 1.267 -1.414 1.676) 2.533 9.413 ( -1.954 -2.823 -2.659) 4.343 ======================= Grid point 13 (9/85) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.309 ( 10.740 -0.434 7.987) 13.392 1.366 ( 12.753 6.944 -4.278) 15.138 1.511 ( -2.416 2.026 2.890) 4.277 1.777 ( -2.029 -2.586 1.643) 3.675 2.020 ( -1.573 -1.929 -1.725) 3.028 2.082 ( -3.225 -0.428 -2.396) 4.041 2.117 ( 0.981 0.610 0.956) 1.499 2.221 ( -2.731 -0.690 3.386) 4.404 2.776 ( 5.125 0.705 6.336) 8.179 2.886 ( -0.676 -0.915 -2.438) 2.690 3.046 ( 8.911 4.718 -1.004) 10.133 3.372 ( -4.733 -5.147 -4.488) 8.308 4.635 ( 9.309 -3.259 2.005) 10.065 4.866 ( -0.330 -11.116 -7.835) 13.604 4.888 ( 2.421 2.775 -2.944) 4.715 5.235 ( -7.437 1.838 6.292) 9.913 5.438 ( 0.739 4.871 10.907) 11.968 5.604 ( -9.563 6.684 -6.777) 13.493 7.110 ( 5.074 2.892 -1.190) 5.961 7.262 ( 4.006 -1.265 3.660) 5.572 7.329 ( -0.440 -6.009 -3.171) 6.809 7.425 ( -5.157 -1.991 -1.047) 5.626 9.176 ( 3.682 -0.493 0.536) 3.753 9.323 ( -2.811 -2.986 -3.290) 5.258 ======================= Grid point 14 (10/85) ======================= q-point: (-0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.387 ( -3.975 -6.977 -5.816) 9.915 1.468 ( 2.536 1.154 2.515) 3.754 1.608 ( 8.669 4.100 -2.860) 10.007 1.670 ( -7.936 -4.985 3.859) 10.135 2.009 ( 0.381 0.877 -2.332) 2.521 2.045 ( 0.504 1.191 1.191) 1.758 2.153 ( 1.524 0.454 -0.498) 1.667 2.178 ( -3.196 -0.615 2.562) 4.142 2.801 ( -3.325 -3.910 -5.040) 7.193 2.882 ( 2.140 1.476 3.399) 4.279 3.209 ( -3.723 -4.315 -3.165) 6.519 3.248 ( 7.550 2.848 1.093) 8.143 4.681 ( -0.940 -7.486 -8.167) 11.119 4.804 ( 9.520 -3.016 1.163) 10.054 4.976 ( 5.570 3.610 -2.644) 7.145 5.122 ( -7.134 -4.319 7.478) 11.201 5.444 ( -10.642 4.440 -5.312) 12.696 5.611 ( 1.005 9.924 10.422) 14.426 7.228 ( 5.142 2.071 -2.314) 6.007 7.236 ( -1.386 -4.103 -1.732) 4.664 7.298 ( -4.692 -3.072 -2.094) 5.986 7.356 ( 5.050 -0.712 3.559) 6.219 9.222 ( -2.182 -2.315 -3.543) 4.761 9.260 ( 4.621 0.257 0.605) 4.668 ======================= Grid point 15 (11/85) ======================= q-point: (-0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.144 ( -7.517 -11.699 -8.922) 16.522 1.399 ( -12.117 0.156 -4.012) 12.765 1.501 ( -9.077 -2.874 4.679) 10.609 1.750 ( 6.684 1.032 -1.387) 6.904 2.036 ( 3.850 -0.075 0.107) 3.852 2.102 ( 1.423 1.271 0.133) 1.913 2.123 ( -1.364 0.501 0.872) 1.695 2.191 ( 0.576 1.957 0.704) 2.158 2.655 ( -3.691 -4.716 -6.405) 8.768 2.914 ( -1.574 1.209 0.584) 2.069 3.049 ( -6.891 -4.567 -0.695) 8.296 3.431 ( 8.062 2.233 1.608) 8.519 4.548 ( -1.804 -4.401 -5.804) 7.504 4.929 ( 4.400 0.147 -4.436) 6.249 5.016 ( -1.052 -4.196 8.865) 9.864 5.139 ( 8.249 3.272 -1.863) 9.068 5.276 ( -7.879 0.281 -2.693) 8.331 5.770 ( -0.528 8.161 8.807) 12.018 7.122 ( -5.544 -2.645 -0.113) 6.144 7.197 ( -1.001 -2.627 -3.204) 4.262 7.344 ( 5.897 0.942 -1.527) 6.164 7.455 ( 4.213 0.295 2.259) 4.789 9.145 ( -1.841 -1.303 -2.667) 3.493 9.357 ( 5.008 0.625 0.472) 5.069 ======================= Grid point 16 (12/85) ======================= q-point: (-0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( -11.180 -10.725 -8.248) 17.551 1.102 ( -17.753 -1.400 -2.894) 18.042 1.270 ( -17.248 -1.639 0.531) 17.334 1.865 ( 5.686 0.707 1.152) 5.844 2.082 ( -0.207 0.066 0.199) 0.295 2.125 ( 4.931 -0.096 -0.148) 4.935 2.160 ( 1.613 0.368 -0.887) 1.878 2.244 ( 1.320 3.593 1.955) 4.299 2.526 ( -1.289 -3.908 -5.611) 6.958 2.851 ( -6.709 -0.787 -1.261) 6.871 2.887 ( -7.021 -1.697 1.135) 7.312 3.582 ( 6.430 1.172 1.091) 6.626 4.460 ( -1.850 -1.836 -2.828) 3.846 4.898 ( -1.689 -1.953 0.911) 2.738 5.039 ( -5.877 3.723 0.956) 7.022 5.196 ( 6.578 -2.741 -5.005) 8.708 5.324 ( 9.079 0.373 2.425) 9.404 5.857 ( -1.877 4.295 5.756) 7.423 7.008 ( -4.937 -1.171 -0.477) 5.096 7.163 ( 0.608 -0.890 -1.540) 1.880 7.429 ( 4.451 -0.339 -0.791) 4.533 7.526 ( 2.081 0.668 0.850) 2.345 9.101 ( -0.913 -0.312 -1.643) 1.905 9.440 ( 3.656 0.387 0.306) 3.689 ======================= Grid point 17 (13/85) ======================= q-point: (-0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.494 ( -13.851 0.000 0.000) 13.851 0.749 ( -20.679 0.000 0.000) 20.679 0.905 ( -23.374 0.000 0.000) 23.374 1.959 ( 3.797 -0.000 -0.000) 3.797 2.101 ( 2.233 -0.000 -0.000) 2.233 2.154 ( -0.512 0.000 0.000) 0.512 2.235 ( 6.229 -0.000 -0.000) 6.229 2.294 ( 1.436 -0.000 -0.000) 1.436 2.483 ( 1.312 -0.000 -0.000) 1.312 2.694 ( -8.880 0.000 0.000) 8.880 2.769 ( -7.322 0.000 0.000) 7.322 3.686 ( 4.414 -0.000 -0.000) 4.414 4.407 ( -2.309 0.000 0.000) 2.309 4.874 ( -0.386 0.000 0.000) 0.386 4.948 ( -5.074 0.000 0.000) 5.074 5.302 ( 7.089 -0.000 -0.000) 7.089 5.481 ( 7.614 -0.000 -0.000) 7.614 5.863 ( -2.013 0.000 0.000) 2.013 6.928 ( -3.361 0.000 0.000) 3.361 7.172 ( 1.091 -0.000 -0.000) 1.091 7.486 ( 2.825 -0.000 -0.000) 2.825 7.549 ( 0.037 -0.000 -0.000) 0.037 9.082 ( -0.449 0.000 0.000) 0.449 9.492 ( 2.051 -0.000 -0.000) 2.051 ======================= Grid point 20 (14/85) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.659 ( -0.000 8.174 6.837) 10.657 0.708 ( -0.000 6.307 9.124) 11.092 1.344 ( -0.000 17.200 12.924) 21.515 1.985 ( 0.000 -7.723 -1.893) 7.951 2.116 ( 0.000 3.178 -8.808) 9.364 2.168 ( -0.000 0.144 5.332) 5.334 2.195 ( -0.000 1.746 2.560) 3.099 2.263 ( 0.000 -4.164 -0.835) 4.247 2.382 ( -0.000 -4.763 6.447) 8.016 2.741 ( -0.000 5.729 0.454) 5.747 2.927 ( -0.000 0.539 2.396) 2.456 3.595 ( 0.000 -5.425 -4.998) 7.376 4.394 ( -0.000 -2.859 0.978) 3.022 4.833 ( 0.000 -4.374 -3.826) 5.811 5.007 ( 0.000 -6.714 -7.374) 9.973 5.121 ( -0.000 11.136 8.962) 14.295 5.583 ( -0.000 -0.872 1.503) 1.737 5.847 ( 0.000 8.037 -3.728) 8.859 7.023 ( -0.000 -2.130 3.948) 4.486 7.161 ( 0.000 -2.499 0.467) 2.542 7.384 ( 0.000 -5.172 -4.354) 6.761 7.558 ( -0.000 0.353 0.055) 0.357 9.123 ( -0.000 -4.230 2.199) 4.768 9.443 ( 0.000 -3.137 -2.377) 3.936 ======================= Grid point 21 (15/85) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( 10.379 2.693 9.753) 14.495 0.915 ( 10.798 6.776 1.612) 12.850 1.565 ( -0.279 11.844 8.599) 14.639 1.836 ( -2.903 -8.407 -3.839) 9.688 2.076 ( -2.228 0.070 -3.607) 4.240 2.155 ( -2.247 -1.550 2.148) 3.473 2.170 ( -1.460 -0.614 0.895) 1.819 2.326 ( -1.900 0.484 3.155) 3.715 2.448 ( 11.369 -1.489 4.654) 12.375 2.833 ( 3.643 4.622 0.557) 5.912 2.921 ( -1.737 1.054 -0.464) 2.084 3.485 ( -1.705 -6.486 -5.961) 8.972 4.396 ( 3.756 -3.730 0.302) 5.302 4.753 ( 3.071 -9.054 -6.510) 11.567 4.933 ( -1.504 -0.885 -3.030) 3.497 5.317 ( 1.035 13.352 9.626) 16.493 5.545 ( -4.224 -1.762 2.966) 5.454 5.865 ( -4.340 7.217 -2.699) 8.843 7.021 ( 0.201 -0.422 1.085) 1.181 7.154 ( 2.033 -3.146 0.986) 3.874 7.306 ( 0.790 -6.157 -4.687) 7.778 7.547 ( -1.481 -0.528 -0.249) 1.591 9.090 ( 1.086 -4.660 -0.037) 4.785 9.386 ( -0.770 -3.652 -2.924) 4.742 ======================= Grid point 22 (16/85) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( 12.749 0.380 6.854) 14.480 1.192 ( 13.189 5.410 -0.403) 14.261 1.569 ( -4.677 -5.806 -3.026) 8.046 1.782 ( 0.950 1.405 2.665) 3.159 2.022 ( -1.843 -1.227 -0.649) 2.307 2.106 ( -2.137 -0.382 -2.165) 3.066 2.146 ( -2.338 1.492 1.436) 3.123 2.299 ( -3.152 -0.505 4.499) 5.517 2.682 ( 10.906 0.380 5.589) 12.260 2.882 ( -1.898 -0.617 -3.001) 3.604 2.955 ( 5.409 4.012 -0.566) 6.758 3.345 ( -2.483 -6.312 -5.742) 8.887 4.456 ( 7.275 -3.618 0.061) 8.125 4.680 ( 3.311 -8.991 -6.464) 11.557 4.895 ( -1.269 1.300 -0.859) 2.010 5.412 ( -7.851 1.123 1.671) 8.105 5.558 ( 1.651 8.730 10.930) 14.086 5.808 ( -8.475 6.741 -1.861) 10.988 7.053 ( 3.176 1.353 -1.218) 3.661 7.182 ( 4.190 -4.037 1.570) 6.027 7.234 ( 1.076 -5.554 -3.810) 6.820 7.486 ( -4.171 -1.616 -0.492) 4.500 9.086 ( 3.968 -3.457 -1.342) 5.431 9.309 ( -1.729 -3.447 -3.227) 5.028 ======================= Grid point 23 (17/85) ======================= q-point: ( 0.56 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.333 ( -0.722 -6.049 -6.495) 8.905 1.382 ( 8.174 -1.088 4.487) 9.388 1.484 ( 8.644 1.781 -1.571) 8.964 1.773 ( -5.574 -1.654 3.353) 6.712 1.993 ( 0.623 0.596 -2.928) 3.053 2.061 ( -1.832 0.559 -0.351) 1.947 2.144 ( -0.145 0.998 0.655) 1.203 2.266 ( -3.760 0.533 4.302) 5.739 2.785 ( -3.130 -3.469 -4.976) 6.826 2.874 ( 4.710 1.543 6.024) 7.801 3.098 ( 8.013 1.877 -2.823) 8.700 3.220 ( -1.721 -4.180 -2.911) 5.376 4.556 ( 5.615 -3.060 -2.515) 6.871 4.620 ( 4.896 -5.912 -2.327) 8.021 4.917 ( 2.717 1.780 -0.624) 3.308 5.262 ( -9.206 -2.031 2.271) 9.697 5.652 ( -8.630 3.010 -0.574) 9.158 5.772 ( -1.641 10.655 7.614) 13.198 7.135 ( 5.388 1.261 -2.057) 5.903 7.163 ( 1.470 -4.850 -3.407) 6.107 7.265 ( 5.661 -2.064 2.526) 6.534 7.372 ( -6.226 -2.032 -0.464) 6.566 9.144 ( 6.240 -1.343 -1.400) 6.534 9.225 ( -1.985 -2.657 -2.633) 4.235 ======================= Grid point 24 (18/85) ======================= q-point: (-0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.130 ( -6.970 -7.080 -5.296) 11.258 1.527 ( 1.517 1.723 1.079) 2.537 1.607 ( 0.227 -1.238 0.039) 1.259 1.645 ( -2.520 -0.580 0.279) 2.601 1.991 ( 0.835 0.099 -1.092) 1.379 2.073 ( 2.285 0.454 0.012) 2.330 2.149 ( -0.837 -0.027 -0.274) 0.881 2.246 ( -2.391 2.123 3.380) 4.653 2.645 ( -4.559 -3.720 -4.365) 7.327 2.964 ( -0.239 2.813 3.303) 4.345 3.078 ( -2.630 -4.290 -3.315) 6.026 3.303 ( 9.079 1.167 0.477) 9.166 4.510 ( -1.152 -2.547 -2.631) 3.839 4.751 ( 10.991 -1.411 -0.733) 11.106 5.012 ( 6.461 1.188 0.088) 6.570 5.106 ( -7.269 -1.885 1.464) 7.650 5.474 ( -12.439 1.524 -0.761) 12.555 5.890 ( -0.189 5.571 4.766) 7.334 7.123 ( 0.858 -2.578 -1.805) 3.262 7.237 ( -5.701 -0.854 -0.910) 5.835 7.242 ( 5.081 0.218 -0.560) 5.117 7.371 ( 6.305 -0.642 1.394) 6.489 9.152 ( -1.894 -0.901 -1.708) 2.705 9.254 ( 6.878 -0.416 -0.303) 6.897 ======================= Grid point 25 (19/85) ======================= q-point: (-0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( -10.346 0.000 0.000) 10.346 1.368 ( -14.439 0.000 0.000) 14.439 1.510 ( -10.298 0.000 0.000) 10.298 1.746 ( 8.031 -0.000 -0.000) 8.031 2.036 ( 4.315 -0.000 -0.000) 4.315 2.113 ( -2.456 0.000 0.000) 2.456 2.122 ( 2.686 -0.000 -0.000) 2.686 2.259 ( 0.450 -0.000 -0.000) 0.450 2.532 ( -3.971 0.000 0.000) 3.971 2.959 ( -5.352 0.000 0.000) 5.352 2.968 ( -3.879 0.000 0.000) 3.879 3.464 ( 8.318 -0.000 -0.000) 8.318 4.467 ( -1.336 0.000 0.000) 1.336 4.899 ( 4.171 -0.000 -0.000) 4.171 5.028 ( 2.110 -0.000 -0.000) 2.110 5.151 ( 7.031 -0.000 -0.000) 7.031 5.272 ( -9.901 0.000 0.000) 9.901 5.923 ( -1.019 0.000 0.000) 1.019 7.092 ( -4.465 0.000 0.000) 4.465 7.145 ( -0.881 0.000 0.000) 0.881 7.340 ( 5.424 -0.000 -0.000) 5.424 7.471 ( 4.767 -0.000 -0.000) 4.767 9.114 ( -1.412 0.000 0.000) 1.412 9.362 ( 5.620 -0.000 -0.000) 5.620 ======================= Grid point 30 (20/85) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( -0.000 4.758 4.908) 6.836 0.876 ( -0.000 2.238 4.524) 5.047 1.696 ( 0.000 -14.501 -7.220) 16.200 1.730 ( -0.000 9.687 6.060) 11.427 2.119 ( 0.000 4.658 -3.352) 5.739 2.141 ( 0.000 -2.999 -0.777) 3.098 2.256 ( -0.000 0.230 3.437) 3.445 2.315 ( -0.000 2.702 6.349) 6.900 2.364 ( -0.000 -3.209 3.488) 4.740 2.852 ( -0.000 4.485 1.147) 4.629 2.938 ( 0.000 0.376 -1.580) 1.624 3.388 ( 0.000 -7.518 -6.716) 10.080 4.326 ( 0.000 -3.605 -0.208) 3.611 4.597 ( 0.000 -7.843 -5.630) 9.655 4.941 ( 0.000 1.264 -1.747) 2.157 5.502 ( -0.000 12.449 9.937) 15.929 5.583 ( -0.000 -0.949 1.156) 1.495 5.961 ( -0.000 6.382 -0.522) 6.404 7.014 ( -0.000 -1.397 0.495) 1.482 7.097 ( 0.000 -3.940 -0.937) 4.050 7.213 ( 0.000 -5.205 -4.209) 6.694 7.553 ( 0.000 -0.633 -0.308) 0.704 9.016 ( 0.000 -6.437 -1.634) 6.641 9.337 ( 0.000 -3.769 -2.769) 4.677 ======================= Grid point 31 (21/85) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( 8.668 0.045 7.415) 11.407 1.019 ( 10.468 3.905 -1.564) 11.282 1.487 ( -1.798 -13.041 -7.298) 15.053 1.837 ( -0.068 5.738 3.237) 6.589 2.056 ( -4.206 -1.819 -0.759) 4.645 2.139 ( -1.475 2.621 -0.870) 3.131 2.229 ( -3.640 1.447 2.538) 4.667 2.346 ( -0.655 -2.318 3.196) 4.002 2.516 ( 11.649 1.872 4.295) 12.556 2.892 ( -1.739 0.389 -2.261) 2.879 2.938 ( 1.641 3.058 1.057) 3.627 3.266 ( -0.617 -6.997 -6.188) 9.361 4.326 ( 3.907 -2.750 -0.177) 4.780 4.524 ( 2.268 -5.403 -3.923) 7.052 4.930 ( -1.551 1.168 -0.865) 2.125 5.535 ( -5.004 -0.467 0.551) 5.056 5.675 ( 1.271 8.037 7.091) 10.793 5.986 ( -4.484 6.298 1.254) 7.833 7.012 ( 1.370 -0.246 -0.909) 1.662 7.070 ( 2.709 -4.952 -1.552) 5.854 7.157 ( 0.856 -3.005 -1.782) 3.597 7.525 ( -2.200 -1.030 -0.445) 2.470 8.966 ( 3.059 -5.223 -2.186) 6.435 9.279 ( -0.817 -3.043 -2.404) 3.962 ======================= Grid point 32 (22/85) ======================= q-point: ( 0.56 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( 9.359 0.345 -0.366) 9.373 1.261 ( 11.053 -0.480 3.208) 11.519 1.321 ( 2.111 -5.710 -5.186) 7.997 1.877 ( -3.587 2.248 3.219) 5.318 1.970 ( -1.019 -1.669 -2.680) 3.317 2.116 ( -3.181 1.288 -0.198) 3.437 2.188 ( -3.115 0.715 0.893) 3.318 2.340 ( -1.259 -0.065 2.733) 3.010 2.759 ( 9.164 1.862 2.214) 9.610 2.814 ( -1.546 -2.354 -1.489) 3.186 3.017 ( 2.455 2.694 -0.087) 3.646 3.168 ( 0.073 -4.377 -3.561) 5.643 4.404 ( 7.463 -1.280 0.034) 7.572 4.505 ( 2.205 -3.052 -2.242) 4.382 4.912 ( -0.711 0.714 -0.246) 1.038 5.414 ( -8.462 -0.625 0.489) 8.499 5.764 ( -1.510 2.421 1.701) 3.322 5.962 ( -5.818 5.498 2.951) 8.531 7.049 ( 3.406 -0.387 -1.928) 3.933 7.068 ( 3.241 -2.490 -0.954) 4.197 7.172 ( 3.782 -1.346 0.613) 4.061 7.451 ( -4.786 -0.937 -0.316) 4.887 9.003 ( 6.564 -2.096 -1.251) 7.003 9.221 ( -1.642 -1.693 -1.574) 2.836 ======================= Grid point 33 (23/85) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.176 ( -4.262 0.000 0.000) 4.262 1.403 ( 9.918 -0.000 -0.000) 9.918 1.503 ( 10.105 -0.000 -0.000) 10.105 1.779 ( -8.266 0.000 0.000) 8.266 1.976 ( 1.467 -0.000 -0.000) 1.467 2.068 ( -2.033 0.000 0.000) 2.033 2.160 ( -0.893 0.000 0.000) 0.893 2.317 ( -2.767 0.000 0.000) 2.767 2.697 ( -5.117 0.000 0.000) 5.117 2.970 ( 7.243 -0.000 -0.000) 7.243 3.037 ( -0.424 0.000 0.000) 0.424 3.179 ( 5.040 -0.000 -0.000) 5.040 4.501 ( 0.089 -0.000 -0.000) 0.089 4.554 ( 10.251 -0.000 -0.000) 10.251 4.932 ( 2.999 -0.000 -0.000) 2.999 5.253 ( -9.518 0.000 0.000) 9.518 5.677 ( -9.563 0.000 0.000) 9.563 5.944 ( -1.369 0.000 0.000) 1.369 7.076 ( 2.033 -0.000 -0.000) 2.033 7.142 ( 5.478 -0.000 -0.000) 5.478 7.258 ( 6.222 -0.000 -0.000) 6.222 7.346 ( -6.419 0.000 0.000) 6.419 9.119 ( 7.904 -0.000 -0.000) 7.904 9.175 ( -1.967 0.000 0.000) 1.967 ======================= Grid point 40 (24/85) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.930 ( -0.000 0.254 1.173) 1.200 0.967 ( -0.000 1.476 1.928) 2.428 1.341 ( 0.000 -9.083 -5.146) 10.439 1.899 ( -0.000 3.400 1.108) 3.576 2.093 ( 0.000 -1.052 -0.256) 1.083 2.180 ( -0.000 2.513 -0.214) 2.522 2.277 ( -0.000 -1.092 1.533) 1.882 2.353 ( -0.000 -0.819 1.221) 1.470 2.433 ( -0.000 1.926 3.210) 3.743 2.921 ( 0.000 0.079 -1.187) 1.190 2.952 ( -0.000 3.593 2.001) 4.113 3.166 ( 0.000 -5.933 -5.007) 7.764 4.269 ( 0.000 -1.507 -0.162) 1.515 4.449 ( 0.000 -2.447 -1.798) 3.037 4.950 ( 0.000 0.713 -0.522) 0.883 5.577 ( -0.000 -0.492 0.386) 0.625 5.757 ( -0.000 4.017 2.924) 4.969 6.091 ( -0.000 4.374 1.803) 4.731 6.993 ( 0.000 -0.557 -0.247) 0.609 6.993 ( 0.000 -2.878 -1.666) 3.325 7.120 ( 0.000 -1.368 -0.838) 1.604 7.534 ( 0.000 -0.579 -0.296) 0.650 8.876 ( 0.000 -3.756 -1.702) 4.124 9.251 ( 0.000 -1.714 -1.225) 2.107 ======================= Grid point 41 (25/85) ======================= q-point: (-0.44 -0.56 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.045 ( 11.637 -0.000 -0.000) 11.637 1.047 ( 7.261 -0.000 -0.000) 7.261 1.272 ( -0.633 0.000 0.000) 0.633 1.926 ( 0.747 -0.000 -0.000) 0.747 2.015 ( -6.173 0.000 0.000) 6.173 2.173 ( -2.227 0.000 0.000) 2.227 2.262 ( -3.892 0.000 0.000) 3.892 2.338 ( 1.412 -0.000 -0.000) 1.412 2.576 ( 11.117 -0.000 -0.000) 11.117 2.868 ( -4.394 0.000 0.000) 4.394 3.011 ( 1.850 -0.000 -0.000) 1.850 3.116 ( 0.485 -0.000 -0.000) 0.485 4.296 ( 4.055 -0.000 -0.000) 4.055 4.448 ( 1.768 -0.000 -0.000) 1.768 4.937 ( -1.455 0.000 0.000) 1.455 5.531 ( -4.994 0.000 0.000) 4.994 5.789 ( 0.342 -0.000 -0.000) 0.342 6.086 ( -3.875 0.000 0.000) 3.875 6.992 ( 2.023 -0.000 -0.000) 2.023 7.006 ( 2.011 -0.000 -0.000) 2.011 7.122 ( 1.445 -0.000 -0.000) 1.445 7.509 ( -2.452 0.000 0.000) 2.452 8.888 ( 4.218 -0.000 -0.000) 4.218 9.230 ( -0.954 0.000 0.000) 0.954 ======================= Grid point 93 (26/85) ======================= q-point: ( 0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.414 ( -0.000 -0.000 21.563) 21.563 0.414 ( 0.000 -0.000 21.563) 21.563 0.596 ( -0.000 -0.000 31.014) 31.014 2.023 ( -0.000 0.000 -1.381) 1.381 2.023 ( 0.000 0.000 -1.381) 1.381 2.163 ( -0.000 -0.000 1.210) 1.210 2.163 ( -0.000 -0.000 1.210) 1.210 2.503 ( 0.000 0.000 -2.344) 2.344 2.505 ( -0.000 -0.000 4.550) 4.550 2.505 ( -0.000 -0.000 4.550) 4.550 3.087 ( 0.000 0.000 -2.714) 2.714 3.729 ( 0.000 0.000 -3.527) 3.527 4.417 ( -0.000 -0.000 6.628) 6.628 4.876 ( 0.000 -0.000 0.214) 0.214 4.876 ( 0.000 -0.000 0.214) 0.214 5.401 ( -0.000 0.000 -2.954) 2.954 5.401 ( 0.000 0.000 -2.954) 2.954 5.592 ( 0.000 0.000 -2.876) 2.876 7.208 ( -0.000 -0.000 1.235) 1.235 7.208 ( -0.000 -0.000 1.235) 1.235 7.526 ( -0.000 0.000 -0.807) 0.807 7.526 ( 0.000 0.000 -0.807) 0.807 9.265 ( -0.000 -0.000 0.720) 0.720 9.514 ( 0.000 0.000 -0.980) 0.980 ======================= Grid point 94 (27/85) ======================= q-point: ( 0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( 9.063 5.233 13.129) 16.790 0.723 ( 10.282 5.936 17.570) 21.206 0.912 ( 9.002 5.197 24.547) 26.657 1.923 ( -3.479 -2.008 -3.790) 5.523 2.154 ( -1.556 -0.898 2.965) 3.467 2.157 ( 5.443 3.142 -5.402) 8.288 2.199 ( 1.908 1.102 5.456) 5.885 2.377 ( -5.958 -3.440 -1.570) 7.056 2.500 ( 0.607 0.350 3.268) 3.343 2.670 ( 6.510 3.759 2.230) 7.841 2.924 ( -8.232 -4.753 6.226) 11.363 3.677 ( -2.277 -1.315 -4.731) 5.413 4.465 ( 0.959 0.553 6.719) 6.810 4.853 ( -0.853 -0.493 -0.332) 1.040 4.928 ( 2.875 1.660 2.256) 4.014 5.378 ( -3.112 -1.797 -5.008) 6.164 5.463 ( 6.458 3.729 -13.161) 15.127 5.584 ( -0.152 -0.088 1.349) 1.360 7.098 ( -6.726 -3.883 6.141) 9.901 7.214 ( -0.215 -0.124 2.044) 2.059 7.496 ( -0.463 -0.267 -2.560) 2.616 7.536 ( -0.083 -0.048 -0.301) 0.316 9.208 ( -3.432 -1.981 4.218) 5.788 9.493 ( -1.187 -0.685 -1.720) 2.200 ======================= Grid point 95 (28/85) ======================= q-point: ( 0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.902 ( 12.739 7.355 3.856) 15.207 1.068 ( 10.759 6.211 13.040) 18.010 1.256 ( 8.721 5.035 17.263) 19.986 1.839 ( -1.722 -0.994 -3.102) 3.685 2.132 ( -1.830 -1.057 3.233) 3.863 2.159 ( -1.079 -0.623 -4.038) 4.226 2.217 ( -6.363 -3.674 -3.215) 8.020 2.271 ( -0.706 -0.408 6.911) 6.959 2.619 ( 7.775 4.489 1.817) 9.160 2.812 ( 4.703 2.715 0.895) 5.504 2.849 ( -1.346 -0.777 4.595) 4.850 3.568 ( -4.205 -2.428 -5.836) 7.591 4.547 ( 3.113 1.797 4.257) 5.572 4.838 ( -0.313 -0.180 0.416) 0.551 5.034 ( 4.122 2.380 5.335) 7.150 5.221 ( -5.988 -3.457 -9.357) 11.634 5.480 ( 2.459 1.420 -13.164) 13.466 5.584 ( -2.719 -1.570 8.321) 8.893 7.033 ( -1.597 -0.922 3.427) 3.891 7.234 ( 0.702 0.406 3.134) 3.238 7.463 ( -0.875 -0.505 -3.855) 3.985 7.512 ( -1.922 -1.110 -0.581) 2.295 9.176 ( -1.388 -0.802 2.811) 3.236 9.435 ( -2.460 -1.420 -3.325) 4.373 ======================= Grid point 96 (29/85) ======================= q-point: ( 0.44 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.201 ( 12.622 7.287 -1.969) 14.707 1.342 ( 6.522 3.765 7.510) 10.635 1.492 ( 3.522 2.033 10.655) 11.405 1.806 ( -0.326 -0.188 -0.454) 0.589 2.058 ( -5.175 -2.988 -3.615) 6.984 2.087 ( -2.372 -1.369 -3.436) 4.394 2.122 ( -0.364 -0.210 2.129) 2.170 2.268 ( -2.579 -1.489 5.289) 6.070 2.795 ( 3.466 2.001 6.222) 7.398 2.881 ( 1.058 0.611 -1.197) 1.710 2.933 ( 8.346 4.818 -1.434) 9.743 3.420 ( -5.154 -2.976 -6.174) 8.575 4.650 ( 4.751 2.743 -1.482) 5.683 4.860 ( 1.515 0.875 3.744) 4.133 4.986 ( -7.462 -4.308 -10.080) 13.261 5.191 ( 4.200 2.425 7.410) 8.856 5.422 ( -0.696 -0.402 -10.797) 10.827 5.563 ( -4.458 -2.574 12.589) 13.601 7.060 ( 2.818 1.627 0.098) 3.256 7.288 ( 2.046 1.181 3.815) 4.488 7.401 ( -2.211 -1.277 -4.795) 5.432 7.439 ( -3.881 -2.241 -1.057) 4.604 9.183 ( 1.053 0.608 1.054) 1.609 9.341 ( -3.253 -1.878 -5.136) 6.364 ======================= Grid point 97 (30/85) ======================= q-point: ( 0.56 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.433 ( -0.509 -0.294 -0.452) 0.741 1.437 ( 7.379 4.260 -4.302) 9.545 1.542 ( -0.326 -0.188 1.824) 1.862 1.775 ( -4.761 -2.749 3.362) 6.445 1.978 ( 0.736 0.425 -1.841) 2.028 2.039 ( -0.315 -0.182 -0.846) 0.921 2.140 ( 1.103 0.637 0.237) 1.296 2.224 ( -3.572 -2.062 3.677) 5.526 2.837 ( -3.418 -1.973 -3.955) 5.587 2.874 ( 1.547 0.893 2.867) 3.378 3.153 ( 9.988 5.767 -0.461) 11.543 3.267 ( -5.057 -2.920 -4.886) 7.614 4.735 ( 5.430 3.135 -8.381) 10.467 4.752 ( -6.614 -3.819 -10.939) 13.342 4.963 ( 4.328 2.499 6.449) 8.158 5.282 ( -3.135 -1.810 11.966) 12.502 5.329 ( -2.270 -1.310 -6.385) 6.902 5.583 ( 0.477 0.275 12.676) 12.687 7.151 ( 5.354 3.091 -2.395) 6.629 7.309 ( -2.811 -1.623 -4.926) 5.899 7.317 ( -4.875 -2.815 -1.343) 5.787 7.377 ( 2.423 1.399 3.607) 4.565 9.232 ( -3.002 -1.733 -6.011) 6.938 9.238 ( 3.366 1.943 0.025) 3.887 ======================= Grid point 98 (31/85) ======================= q-point: (-0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.319 ( -7.004 -4.044 -7.648) 11.131 1.326 ( -9.286 -5.361 -6.321) 12.447 1.642 ( -8.822 -5.093 6.145) 11.897 1.678 ( 8.312 4.799 -3.264) 10.138 2.031 ( 3.112 1.797 0.429) 3.619 2.062 ( 2.111 1.219 1.034) 2.648 2.160 ( -3.434 -1.983 3.210) 5.102 2.163 ( 0.942 0.544 -0.902) 1.413 2.695 ( -5.473 -3.160 -6.240) 8.881 2.901 ( -0.169 -0.097 0.092) 0.215 3.121 ( -5.799 -3.348 -2.690) 7.216 3.364 ( 8.430 4.867 -0.085) 9.735 4.564 ( -4.017 -2.319 -9.331) 10.420 4.808 ( 6.264 3.616 -10.536) 12.780 5.086 ( 3.338 1.927 -1.940) 4.315 5.210 ( -8.721 -5.035 13.093) 16.518 5.283 ( 0.492 0.284 4.290) 4.327 5.718 ( 3.481 2.010 10.950) 11.664 7.179 ( -5.769 -3.331 -1.562) 6.842 7.206 ( -1.132 -0.654 -4.720) 4.897 7.281 ( 5.118 2.955 -3.081) 6.665 7.463 ( 2.655 1.533 2.915) 4.231 9.139 ( -1.785 -1.031 -5.194) 5.588 9.327 ( 4.232 2.444 -0.492) 4.912 ======================= Grid point 99 (32/85) ======================= q-point: (-0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.014 ( -12.980 -7.494 -9.144) 17.557 1.036 ( -12.166 -7.024 -9.961) 17.221 1.433 ( -13.608 -7.857 7.751) 17.521 1.836 ( 6.441 3.719 -0.107) 7.439 2.095 ( -1.069 -0.617 1.499) 1.942 2.109 ( 3.327 1.921 0.747) 3.914 2.166 ( 3.569 2.060 2.011) 4.585 2.173 ( 0.305 0.176 -0.034) 0.353 2.535 ( -4.198 -2.424 -8.227) 9.549 2.860 ( -3.067 -1.771 -1.331) 3.783 2.966 ( -6.857 -3.959 0.453) 7.930 3.535 ( 6.533 3.772 -0.508) 7.561 4.453 ( -1.604 -0.926 -6.103) 6.378 4.880 ( 4.293 2.479 -7.728) 9.181 5.082 ( -8.398 -4.848 10.712) 14.449 5.105 ( 3.474 2.006 -8.891) 9.754 5.395 ( 3.940 2.275 8.308) 9.473 5.840 ( 1.522 0.879 8.183) 8.369 7.046 ( -4.906 -2.832 -0.877) 5.732 7.160 ( -0.238 -0.137 -2.689) 2.703 7.384 ( 4.989 2.881 -3.684) 6.838 7.526 ( 1.440 0.831 1.784) 2.439 9.089 ( -0.439 -0.254 -2.804) 2.850 9.415 ( 3.567 2.059 -0.826) 4.201 ======================= Grid point 100 (33/85) ======================= q-point: (-0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( -13.803 -7.969 -5.636) 16.906 0.674 ( -14.076 -8.127 -5.758) 17.244 1.113 ( -18.865 -10.892 10.793) 24.311 1.970 ( 4.080 2.355 3.095) 5.637 2.099 ( 0.952 0.550 1.612) 1.951 2.158 ( -0.094 -0.054 -0.364) 0.379 2.220 ( 4.071 2.350 3.637) 5.943 2.273 ( 4.581 2.645 0.052) 5.290 2.391 ( -3.415 -1.972 -12.000) 12.631 2.751 ( -5.347 -3.087 -1.413) 6.334 2.838 ( -5.436 -3.139 6.647) 9.143 3.656 ( 4.469 2.580 -1.379) 5.342 4.403 ( -0.812 -0.469 -1.871) 2.093 4.892 ( 0.069 0.040 -2.830) 2.831 4.973 ( -5.671 -3.274 6.671) 9.348 5.179 ( 7.902 4.562 -10.434) 13.861 5.522 ( 3.111 1.796 4.864) 6.046 5.877 ( -1.512 -0.873 2.011) 2.663 6.957 ( -2.728 -1.575 2.235) 3.862 7.162 ( 1.086 0.627 -0.648) 1.411 7.457 ( 3.328 1.921 -3.278) 5.051 7.550 ( 0.026 0.015 0.810) 0.811 9.083 ( 0.440 0.254 1.015) 1.135 9.476 ( 2.258 1.304 -0.985) 2.787 ======================= Grid point 103 (34/85) ======================= q-point: ( 0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.645 ( -0.000 1.365 18.075) 18.127 0.745 ( -0.000 1.417 19.926) 19.976 1.120 ( -0.000 13.790 21.295) 25.370 1.979 ( 0.000 2.851 -7.501) 8.024 2.044 ( 0.000 0.409 -3.616) 3.639 2.204 ( -0.000 0.525 4.932) 4.960 2.207 ( -0.000 -0.206 6.194) 6.197 2.361 ( 0.000 -6.502 -1.879) 6.768 2.535 ( -0.000 -4.683 5.469) 7.200 2.637 ( -0.000 5.266 2.319) 5.754 2.979 ( -0.000 -4.108 1.661) 4.431 3.643 ( 0.000 -2.786 -5.880) 6.507 4.482 ( -0.000 -3.393 6.702) 7.512 4.855 ( 0.000 -0.717 -0.758) 1.044 4.975 ( -0.000 7.715 4.786) 9.079 5.159 ( 0.000 -11.882 -8.066) 14.361 5.573 ( 0.000 1.571 -2.404) 2.872 5.584 ( 0.000 13.937 -6.147) 15.232 7.149 ( -0.000 -6.169 5.139) 8.029 7.211 ( -0.000 -1.635 1.551) 2.253 7.453 ( 0.000 -3.969 -2.809) 4.863 7.541 ( 0.000 1.050 -0.527) 1.175 9.228 ( -0.000 -4.061 2.822) 4.945 9.479 ( 0.000 -1.829 -2.000) 2.710 ======================= Grid point 104 (35/85) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( 6.926 3.346 11.176) 13.567 0.970 ( 10.489 -0.584 17.128) 20.093 1.387 ( 1.791 11.999 15.406) 19.609 1.872 ( -4.936 0.849 -4.445) 6.697 2.082 ( 3.547 -2.660 -6.660) 8.001 2.191 ( -2.975 -0.435 5.068) 5.892 2.232 ( -2.869 -5.070 -1.671) 6.060 2.333 ( 1.265 1.646 6.006) 6.355 2.529 ( 4.218 -2.492 4.373) 6.567 2.756 ( 4.869 3.393 1.555) 6.135 2.923 ( -3.410 -0.988 1.904) 4.029 3.550 ( -2.055 -4.068 -6.966) 8.325 4.499 ( 2.874 -4.641 4.309) 6.954 4.838 ( 0.271 -1.781 -0.920) 2.023 5.022 ( 2.577 -10.063 -6.299) 12.148 5.126 ( 1.280 9.174 5.522) 10.784 5.524 ( -4.800 5.593 -6.309) 9.702 5.678 ( -0.804 7.642 -0.141) 7.686 7.082 ( -3.308 -3.678 3.888) 6.292 7.222 ( 1.802 -2.250 2.603) 3.884 7.395 ( 0.986 -5.245 -3.891) 6.605 7.539 ( -1.113 0.736 -1.088) 1.722 9.188 ( -0.935 -4.165 1.956) 4.695 9.429 ( -1.430 -2.620 -3.155) 4.343 ======================= Grid point 105 (36/85) ======================= q-point: ( 0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.060 ( 10.154 4.238 2.591) 11.304 1.257 ( 11.099 -0.542 12.740) 16.905 1.572 ( -0.565 4.946 8.116) 9.521 1.797 ( -0.486 -0.944 -2.273) 2.509 2.039 ( 0.417 -2.882 -4.498) 5.359 2.104 ( -4.394 -2.480 -4.797) 6.962 2.166 ( -2.819 -0.356 4.289) 5.145 2.348 ( -3.407 -0.912 6.518) 7.411 2.709 ( 11.167 0.815 4.144) 11.939 2.863 ( 2.792 2.604 -1.182) 3.997 2.889 ( -0.415 0.718 1.246) 1.497 3.413 ( -3.283 -4.579 -7.380) 9.285 4.544 ( 5.319 -3.973 0.712) 6.677 4.815 ( 2.535 -6.480 -4.073) 8.062 4.922 ( -0.064 -6.273 -1.412) 6.431 5.267 ( -1.789 10.135 2.303) 10.546 5.474 ( -3.397 7.995 -2.319) 8.991 5.705 ( -4.137 2.946 5.725) 7.653 7.045 ( 0.075 -0.700 1.191) 1.383 7.262 ( 3.136 -2.064 3.507) 5.138 7.329 ( 0.977 -6.181 -4.678) 7.813 7.494 ( -3.549 -0.025 -1.994) 4.071 9.155 ( 1.058 -3.478 0.432) 3.661 9.341 ( -2.769 -2.494 -4.922) 6.173 ======================= Grid point 106 (37/85) ======================= q-point: ( 0.56 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( 10.707 4.159 -3.187) 11.921 1.431 ( 1.002 -1.133 2.140) 2.621 1.554 ( -0.470 -4.966 2.630) 5.640 1.817 ( 0.034 -0.085 2.759) 2.761 1.969 ( -2.555 -1.358 -4.348) 5.223 2.030 ( 0.544 0.720 -2.386) 2.551 2.152 ( -1.324 0.373 3.011) 3.310 2.306 ( -4.296 -1.316 5.227) 6.893 2.824 ( -1.132 -2.877 -3.985) 5.044 2.882 ( 2.002 0.932 4.696) 5.189 3.018 ( 9.869 4.430 -1.684) 10.948 3.270 ( -3.124 -3.640 -6.183) 7.826 4.598 ( 5.021 -2.295 -4.303) 7.000 4.709 ( -0.577 -6.596 -8.214) 10.551 4.939 ( 3.562 -1.273 6.338) 7.382 5.244 ( -3.325 0.333 -5.374) 6.328 5.559 ( -5.530 12.987 5.896) 15.298 5.688 ( -2.733 -0.358 11.197) 11.531 7.084 ( 3.672 1.666 -1.561) 4.324 7.248 ( 0.277 -5.769 -4.848) 7.541 7.332 ( 4.241 -1.653 3.556) 5.776 7.394 ( -5.415 -1.080 -2.531) 6.074 9.168 ( 3.479 -1.914 -1.238) 4.159 9.236 ( -2.644 -1.191 -5.542) 6.255 ======================= Grid point 107 (38/85) ======================= q-point: (-0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( -5.395 -9.446 -7.491) 13.208 1.472 ( -1.721 3.503 -2.146) 4.454 1.544 ( 4.441 2.497 -4.750) 6.966 1.752 ( -5.258 -4.639 4.743) 8.465 1.975 ( 3.520 0.324 -0.656) 3.595 2.050 ( 1.697 1.104 -0.636) 2.122 2.160 ( -0.470 0.435 1.730) 1.845 2.250 ( -4.369 -0.080 4.715) 6.428 2.701 ( -4.452 -4.647 -5.492) 8.460 2.927 ( -0.767 2.203 1.521) 2.785 3.131 ( -1.183 -3.640 -5.025) 6.316 3.251 ( 8.410 3.896 -0.857) 9.308 4.535 ( -2.390 -3.381 -7.174) 8.283 4.691 ( 5.050 2.953 -8.220) 10.089 5.046 ( 3.200 0.809 1.833) 3.775 5.169 ( 2.001 -6.646 2.869) 7.510 5.499 ( -11.620 1.026 8.995) 14.731 5.799 ( 1.047 6.319 9.173) 11.188 7.158 ( 1.753 -0.206 -4.478) 4.813 7.185 ( 3.206 -0.887 -3.200) 4.616 7.261 ( -5.654 -1.208 -2.656) 6.362 7.419 ( 4.640 -1.370 3.039) 5.713 9.131 ( -1.918 0.001 -5.866) 6.172 9.254 ( 5.255 0.336 -0.885) 5.339 ======================= Grid point 108 (39/85) ======================= q-point: (-0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.992 ( -8.852 -8.895 -6.698) 14.225 1.281 ( -15.299 3.635 -7.711) 17.514 1.611 ( -7.796 -5.390 5.608) 11.013 1.717 ( 8.360 2.747 -1.942) 9.011 2.041 ( 4.436 -0.757 0.670) 4.550 2.100 ( 2.811 1.171 -0.768) 3.140 2.140 ( -2.330 -1.586 2.414) 3.711 2.246 ( -1.115 3.199 4.075) 5.299 2.539 ( -5.114 -2.878 -5.742) 8.210 2.914 ( -3.639 1.770 -0.318) 4.059 3.020 ( -4.002 -3.339 -2.371) 5.726 3.430 ( 8.430 2.814 -1.738) 9.055 4.441 ( -1.833 0.356 -5.266) 5.587 4.778 ( 5.860 5.807 -9.081) 12.269 5.028 ( -0.096 -1.542 -4.575) 4.828 5.248 ( 0.970 -4.143 11.264) 12.041 5.366 ( -4.440 -4.010 8.310) 10.239 5.903 ( -0.181 3.045 5.126) 5.965 7.100 ( -3.997 -1.474 -2.222) 4.805 7.144 ( -1.175 -0.398 -2.530) 2.818 7.292 ( 5.737 2.642 -3.717) 7.329 7.496 ( 3.563 -0.876 1.832) 4.101 9.084 ( -0.772 1.427 -3.542) 3.896 9.348 ( 5.149 1.088 -1.134) 5.383 ======================= Grid point 109 (40/85) ======================= q-point: (-0.11 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( -10.990 -1.419 1.662) 11.205 0.981 ( -18.333 5.239 -6.645) 20.192 1.391 ( -15.189 -6.795 9.163) 18.996 1.875 ( 7.798 0.144 -0.432) 7.811 2.103 ( -0.220 -2.074 1.624) 2.643 2.122 ( 5.173 -0.208 -0.256) 5.184 2.152 ( 1.355 1.155 0.468) 1.841 2.295 ( 1.254 -0.108 2.657) 2.940 2.424 ( -4.804 5.236 -3.709) 8.016 2.832 ( -6.463 0.416 -0.549) 6.499 2.915 ( -3.978 -2.668 1.241) 4.948 3.567 ( 6.571 1.502 -2.677) 7.252 4.413 ( -0.767 2.529 -1.935) 3.276 4.859 ( 1.876 2.725 -4.207) 5.352 5.036 ( 6.272 2.813 -8.114) 10.635 5.141 ( -10.300 -2.427 8.437) 13.534 5.447 ( 7.140 -4.802 6.956) 11.065 5.905 ( -2.121 -2.231 -0.511) 3.120 7.008 ( -3.585 -0.577 0.344) 3.647 7.146 ( 1.123 1.126 -0.246) 1.610 7.385 ( 4.689 2.530 -3.552) 6.403 7.542 ( 1.650 -0.593 0.697) 1.887 9.087 ( 0.482 1.611 0.077) 1.683 9.428 ( 3.703 0.999 -1.497) 4.117 ======================= Grid point 113 (41/85) ======================= q-point: ( 0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.880 ( -0.000 0.662 15.475) 15.489 0.959 ( -0.000 -2.660 15.900) 16.121 1.572 ( -0.000 10.538 10.961) 15.205 1.901 ( 0.000 -9.142 -6.926) 11.469 1.964 ( 0.000 5.472 -7.039) 8.916 2.198 ( 0.000 -4.171 -2.644) 4.938 2.296 ( -0.000 0.431 7.571) 7.583 2.321 ( -0.000 0.971 7.066) 7.133 2.487 ( -0.000 -5.709 3.954) 6.944 2.766 ( -0.000 4.877 1.938) 5.248 2.945 ( -0.000 -1.482 0.468) 1.554 3.472 ( 0.000 -5.494 -7.934) 9.650 4.440 ( -0.000 -6.492 3.867) 7.556 4.744 ( 0.000 -9.631 -5.313) 10.999 4.913 ( 0.000 -0.890 -2.874) 3.009 5.298 ( -0.000 13.696 9.484) 16.659 5.576 ( 0.000 1.372 -2.277) 2.658 5.764 ( 0.000 11.440 -4.857) 12.429 7.098 ( -0.000 -5.147 4.256) 6.679 7.177 ( -0.000 -3.622 1.213) 3.820 7.301 ( 0.000 -6.229 -4.338) 7.590 7.549 ( 0.000 0.569 -1.048) 1.192 9.149 ( 0.000 -6.625 0.663) 6.658 9.391 ( 0.000 -3.535 -3.133) 4.724 ======================= Grid point 114 (42/85) ======================= q-point: ( 0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.988 ( 4.047 -0.038 8.607) 9.511 1.134 ( 10.531 -3.277 15.238) 18.811 1.667 ( -4.111 -3.489 -1.280) 5.542 1.762 ( 1.489 -0.597 -0.414) 1.657 1.993 ( 0.815 4.352 -5.000) 6.679 2.117 ( -3.238 -2.608 -3.439) 5.396 2.262 ( -4.505 -0.135 6.696) 8.071 2.422 ( -1.745 -2.016 5.266) 5.902 2.537 ( 10.926 -0.901 4.484) 11.845 2.843 ( 1.877 3.603 0.231) 4.069 2.920 ( -1.379 -0.617 1.214) 1.938 3.351 ( -1.310 -5.924 -8.121) 10.137 4.426 ( 3.314 -6.082 2.853) 7.491 4.641 ( 2.583 -8.980 -5.105) 10.648 4.904 ( -0.305 0.558 -0.306) 0.706 5.440 ( -5.176 9.227 0.065) 10.580 5.583 ( 0.857 6.110 4.225) 7.478 5.830 ( -2.275 8.630 -1.046) 8.986 7.051 ( -1.473 -3.112 2.157) 4.063 7.180 ( 3.616 -5.684 1.228) 6.848 7.224 ( 0.870 -5.084 -3.143) 6.040 7.529 ( -1.902 -0.013 -1.697) 2.548 9.085 ( 1.031 -6.914 -0.280) 6.996 9.321 ( -1.525 -3.243 -3.849) 5.259 ======================= Grid point 115 (43/85) ======================= q-point: ( 0.56 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( 8.521 1.517 0.380) 8.663 1.373 ( 8.092 -3.112 9.275) 12.696 1.479 ( -0.916 -10.715 -3.780) 11.399 1.836 ( 1.088 3.532 2.703) 4.579 1.987 ( -4.763 -2.380 -4.258) 6.818 2.021 ( -0.124 3.704 -4.407) 5.758 2.229 ( -3.747 -0.153 6.035) 7.105 2.386 ( -2.663 -2.072 3.954) 5.198 2.751 ( 8.173 0.095 1.124) 8.251 2.852 ( 1.186 -1.469 0.085) 1.891 2.952 ( 1.615 3.412 0.845) 3.868 3.226 ( -1.193 -4.479 -6.688) 8.137 4.466 ( 5.413 -3.983 0.946) 6.786 4.580 ( 2.309 -6.359 -4.210) 7.968 4.914 ( 1.040 -0.635 2.951) 3.192 5.340 ( -8.282 4.632 -7.988) 12.404 5.744 ( 2.431 6.247 8.353) 10.710 5.834 ( -6.661 6.461 3.379) 9.876 7.040 ( 1.610 -0.332 -0.123) 1.649 7.143 ( 1.526 -5.846 -3.835) 7.156 7.244 ( 4.681 -3.725 3.276) 6.820 7.458 ( -4.491 -0.488 -2.428) 5.128 9.066 ( 4.014 -4.519 -0.416) 6.059 9.233 ( -2.514 -1.672 -4.748) 5.627 ======================= Grid point 116 (44/85) ======================= q-point: (-0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.222 ( -2.925 -5.320 -4.996) 7.863 1.342 ( 8.648 1.561 -5.100) 10.161 1.572 ( 3.599 -1.533 7.037) 8.052 1.806 ( -5.989 -3.330 -1.309) 6.976 1.931 ( 2.200 2.929 -1.582) 3.990 2.030 ( 0.457 1.554 -2.461) 2.946 2.205 ( -2.455 -1.021 4.755) 5.448 2.341 ( -3.208 -1.161 2.995) 4.540 2.713 ( -4.470 -2.227 -2.149) 5.437 2.970 ( 3.479 1.570 3.745) 5.347 3.013 ( 4.251 -0.001 -5.471) 6.929 3.171 ( 2.753 -0.006 -2.407) 3.657 4.502 ( 0.089 -1.281 -2.646) 2.941 4.568 ( 5.777 -1.536 -3.163) 6.763 4.979 ( 5.163 -2.586 6.463) 8.667 5.187 ( -7.381 2.505 -7.775) 11.009 5.737 ( -9.117 -1.666 7.515) 11.932 5.890 ( 0.332 6.000 4.412) 7.455 7.095 ( 4.434 1.680 -2.078) 5.177 7.100 ( 1.168 -2.613 -2.959) 4.116 7.321 ( 5.827 -3.462 3.277) 7.528 7.343 ( -6.284 -0.359 -2.667) 6.836 9.119 ( 3.311 -0.069 -1.503) 3.637 9.163 ( 0.688 -0.472 -3.236) 3.342 ======================= Grid point 117 (45/85) ======================= q-point: (-0.22 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.067 ( -7.360 0.121 -1.042) 7.434 1.512 ( 0.649 2.869 -2.726) 4.011 1.514 ( -1.876 2.591 -6.965) 7.664 1.722 ( -0.968 -4.000 4.709) 6.254 1.983 ( 1.833 0.568 0.552) 1.997 2.057 ( 2.566 1.241 -1.256) 3.115 2.181 ( -1.866 -1.629 3.181) 4.032 2.291 ( -1.773 -2.422 0.682) 3.078 2.610 ( -5.651 1.463 1.007) 5.924 2.994 ( 0.014 -1.912 -4.676) 5.052 3.009 ( -2.602 2.781 0.819) 3.895 3.290 ( 8.660 1.695 -1.825) 9.011 4.462 ( -1.994 2.039 -2.416) 3.738 4.669 ( 7.216 3.838 -5.865) 10.060 5.035 ( -4.597 0.932 -5.060) 6.899 5.130 ( 8.254 -5.237 8.560) 12.994 5.572 ( -12.262 -3.881 8.709) 15.533 5.937 ( 0.048 -0.635 0.298) 0.703 7.095 ( 0.937 0.420 -1.134) 1.529 7.182 ( 1.876 2.956 -3.815) 5.178 7.225 ( -2.649 0.768 -1.744) 3.263 7.408 ( 5.702 -2.754 2.146) 6.686 9.105 ( -1.553 3.054 -3.098) 4.619 9.249 ( 6.557 0.271 -0.290) 6.569 ======================= Grid point 118 (46/85) ======================= q-point: (-0.11 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.985 ( -8.803 8.474 6.580) 13.878 1.289 ( -15.072 6.149 -6.164) 17.406 1.563 ( -4.287 -4.887 3.132) 7.217 1.751 ( 5.304 1.381 0.664) 5.520 2.031 ( 3.641 -0.102 -0.481) 3.674 2.102 ( 1.312 0.166 -0.059) 1.324 2.149 ( -0.746 -1.277 1.297) 1.967 2.252 ( 0.996 -3.962 0.061) 4.086 2.579 ( -4.696 6.664 4.633) 9.377 2.936 ( -1.513 -2.015 -2.307) 3.417 2.965 ( -6.388 3.658 -0.384) 7.371 3.432 ( 7.932 0.582 -3.314) 8.616 4.461 ( -1.254 5.358 -0.472) 5.523 4.814 ( 6.905 7.718 -7.213) 12.620 4.944 ( -1.022 -1.023 -4.354) 4.588 5.294 ( 9.373 -6.004 9.423) 14.584 5.364 ( -12.607 -4.500 8.646) 15.935 5.880 ( -1.314 -6.309 -4.122) 7.650 7.079 ( -4.385 1.391 -1.277) 4.775 7.154 ( 0.049 2.767 1.009) 2.946 7.306 ( 5.352 3.293 -3.268) 7.083 7.481 ( 4.316 -2.136 0.710) 4.867 9.107 ( -0.520 3.203 -0.772) 3.335 9.351 ( 5.069 0.575 -1.295) 5.263 ======================= Grid point 123 (47/85) ======================= q-point: ( 0.44 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( -0.000 -2.927 13.364) 13.680 1.043 ( -0.000 -6.089 12.154) 13.594 1.543 ( 0.000 -14.126 -8.679) 16.579 1.813 ( -0.000 5.705 3.092) 6.490 2.025 ( 0.000 7.847 -5.514) 9.590 2.115 ( 0.000 -1.502 -2.006) 2.506 2.372 ( -0.000 -4.001 5.675) 6.943 2.425 ( -0.000 -3.058 3.840) 4.909 2.426 ( -0.000 1.157 5.105) 5.234 2.880 ( -0.000 4.546 1.606) 4.821 2.930 ( -0.000 -1.013 1.414) 1.739 3.248 ( 0.000 -6.167 -7.919) 10.037 4.355 ( -0.000 -5.961 3.307) 6.817 4.519 ( 0.000 -6.027 -2.757) 6.628 4.918 ( 0.000 1.829 -0.729) 1.969 5.566 ( 0.000 0.904 -2.850) 2.989 5.642 ( -0.000 9.419 4.130) 10.285 5.943 ( -0.000 10.530 -0.786) 10.560 7.053 ( -0.000 -4.206 3.733) 5.624 7.076 ( 0.000 -6.127 -1.369) 6.278 7.161 ( 0.000 -3.186 -0.946) 3.324 7.536 ( 0.000 -0.110 -1.537) 1.541 8.993 ( 0.000 -8.037 -0.475) 8.051 9.283 ( 0.000 -2.841 -2.856) 4.028 ======================= Grid point 124 (48/85) ======================= q-point: ( 0.56 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( 2.960 -2.986 5.417) 6.858 1.218 ( 11.250 -6.368 13.221) 18.492 1.358 ( -1.309 -9.829 -5.872) 11.524 1.878 ( 0.435 4.145 1.257) 4.354 2.031 ( -4.514 -0.740 -1.926) 4.963 2.059 ( -2.071 5.252 -5.487) 7.872 2.331 ( -3.434 -1.849 5.662) 6.875 2.383 ( 0.084 -3.589 0.293) 3.602 2.593 ( 10.211 -0.564 3.695) 10.874 2.874 ( -3.761 0.072 0.769) 3.839 2.975 ( 1.716 3.038 2.742) 4.438 3.148 ( 0.062 -4.244 -6.048) 7.389 4.354 ( 3.636 -4.586 3.071) 6.609 4.478 ( 1.723 -3.357 -1.070) 3.922 4.926 ( -0.551 1.062 0.547) 1.316 5.480 ( -7.425 3.188 -5.885) 9.996 5.767 ( 3.228 3.134 2.470) 5.133 6.010 ( -3.166 7.605 0.688) 8.267 7.014 ( 0.332 -2.609 0.596) 2.697 7.054 ( 1.332 -3.708 0.501) 3.972 7.158 ( 2.770 -2.983 1.770) 4.439 7.504 ( -2.503 0.005 -1.732) 3.043 8.948 ( 3.236 -5.516 0.530) 6.417 9.232 ( -1.575 -1.085 -2.553) 3.190 ======================= Grid point 125 (49/85) ======================= q-point: ( 0.67 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( 8.011 0.475 -1.384) 8.144 1.248 ( -1.807 -1.313 -1.906) 2.936 1.436 ( 11.892 -6.847 10.717) 17.412 1.889 ( -6.544 -1.289 -4.763) 8.196 1.936 ( 0.383 3.213 1.989) 3.798 2.043 ( -1.610 3.682 -4.742) 6.215 2.274 ( -3.930 -3.161 5.322) 7.333 2.355 ( -0.318 -2.693 -1.366) 3.036 2.773 ( 7.139 0.274 -0.317) 7.152 2.807 ( -1.477 -1.531 0.631) 2.219 3.038 ( 0.966 1.818 2.065) 2.916 3.114 ( 1.316 0.785 -1.956) 2.484 4.422 ( 6.303 -2.280 1.719) 6.919 4.486 ( 1.371 -0.349 0.277) 1.442 4.937 ( 1.033 -0.986 3.054) 3.371 5.323 ( -9.437 4.427 -8.497) 13.448 5.826 ( 0.401 -2.159 3.767) 4.360 5.986 ( -4.917 2.005 -0.799) 5.369 7.032 ( 2.587 0.129 0.114) 2.593 7.058 ( 1.537 0.125 -0.063) 1.544 7.208 ( 4.876 -3.590 3.082) 6.795 7.430 ( -5.077 0.703 -1.937) 5.479 9.006 ( 6.392 -1.565 1.674) 6.791 9.184 ( -2.327 1.639 -2.197) 3.595 ======================= Grid point 126 (50/85) ======================= q-point: (-0.22 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( -4.243 6.720 4.009) 8.901 1.313 ( 10.678 1.763 -6.023) 12.386 1.602 ( 7.295 -4.998 6.934) 11.237 1.723 ( -7.985 0.650 -5.360) 9.640 1.992 ( 1.084 2.219 1.570) 2.927 2.031 ( 0.116 1.730 -2.541) 3.076 2.213 ( -2.317 -3.515 4.071) 5.856 2.284 ( -2.462 -3.641 -3.179) 5.425 2.753 ( -5.096 3.181 5.376) 8.062 2.872 ( 5.864 -2.503 -6.792) 9.316 3.106 ( 0.255 3.970 3.916) 5.582 3.161 ( 4.583 1.166 -1.925) 5.105 4.513 ( -0.493 3.322 1.167) 3.556 4.539 ( 7.397 1.391 -1.389) 7.653 4.998 ( 5.533 -3.729 6.606) 9.390 5.151 ( -8.961 4.097 -8.548) 13.045 5.767 ( -7.832 -4.432 7.354) 11.622 5.893 ( -1.128 -5.341 -5.226) 7.557 7.089 ( 1.628 3.014 1.339) 3.678 7.120 ( 4.293 2.895 -1.783) 5.476 7.285 ( 5.973 -3.585 2.348) 7.351 7.328 ( -6.496 1.821 -1.866) 7.000 9.133 ( 7.000 0.624 1.385) 7.163 9.161 ( -2.194 3.904 -1.345) 4.676 ======================= Grid point 127 (51/85) ======================= q-point: (-0.11 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( -5.572 10.190 7.245) 13.688 1.459 ( 7.275 0.456 -5.950) 9.410 1.546 ( -10.035 4.426 -3.442) 11.495 1.705 ( 4.807 -3.458 3.735) 7.001 2.010 ( -1.030 1.207 0.623) 1.705 2.064 ( 2.846 -0.187 -0.533) 2.902 2.167 ( -3.024 -1.974 -0.873) 3.716 2.202 ( 0.824 -3.505 1.114) 3.768 2.752 ( -4.178 4.869 6.502) 9.134 2.884 ( 2.822 -1.561 -5.042) 5.986 3.116 ( -5.567 5.549 0.708) 7.892 3.274 ( 8.096 -0.498 -2.487) 8.484 4.557 ( -1.605 7.800 2.031) 8.218 4.689 ( 8.928 4.515 -4.986) 11.179 4.997 ( -6.890 2.608 -6.487) 9.816 5.130 ( 8.777 -6.010 8.770) 13.786 5.588 ( -11.973 -5.068 8.734) 15.662 5.771 ( 0.144 -10.415 -7.075) 12.592 7.152 ( -1.082 4.313 0.722) 4.505 7.216 ( 2.380 4.194 -2.029) 5.232 7.243 ( -1.823 2.572 -0.452) 3.185 7.367 ( 6.024 -3.161 0.595) 6.829 9.164 ( -1.973 4.616 -0.417) 5.037 9.254 ( 5.735 0.304 -0.546) 5.769 ======================= Grid point 133 (52/85) ======================= q-point: ( 0.56 0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( -0.000 -7.264 9.687) 12.108 1.087 ( -0.000 -7.132 10.007) 12.288 1.283 ( 0.000 -2.074 -0.821) 2.230 1.910 ( -0.000 1.958 0.157) 1.964 2.082 ( 0.000 0.030 -0.984) 0.985 2.094 ( 0.000 5.558 -6.076) 8.234 2.292 ( 0.000 -2.948 -2.269) 3.720 2.445 ( -0.000 -4.839 7.905) 9.268 2.457 ( 0.000 -1.682 -0.778) 1.853 2.945 ( -0.000 -0.792 3.655) 3.740 2.977 ( -0.000 1.293 -0.145) 1.301 3.097 ( 0.000 1.127 -1.479) 1.859 4.301 ( -0.000 -3.539 3.544) 5.009 4.442 ( -0.000 -0.818 1.068) 1.345 4.947 ( -0.000 1.174 0.332) 1.220 5.546 ( 0.000 1.276 -3.562) 3.784 5.757 ( 0.000 2.245 -2.738) 3.541 6.088 ( 0.000 3.322 -2.387) 4.091 6.987 ( -0.000 -1.371 1.065) 1.736 7.032 ( -0.000 -2.913 4.334) 5.222 7.122 ( -0.000 -1.044 1.020) 1.460 7.520 ( 0.000 0.530 -1.177) 1.291 8.881 ( -0.000 -3.017 2.357) 3.829 9.231 ( 0.000 0.334 -0.894) 0.955 ======================= Grid point 134 (53/85) ======================= q-point: (-0.33 -0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( 3.124 -4.584 2.536) 6.100 1.208 ( 11.454 -9.082 10.499) 17.997 1.314 ( -0.806 6.986 4.206) 8.194 1.904 ( -1.040 -2.127 -2.380) 3.357 2.018 ( -4.519 1.767 0.307) 4.862 2.087 ( -2.143 3.832 -5.690) 7.187 2.290 ( 1.708 -1.894 -2.795) 3.784 2.344 ( -3.680 -3.710 2.657) 5.862 2.562 ( 9.415 -4.130 -0.471) 10.291 2.912 ( -3.600 0.246 4.041) 5.417 2.990 ( 2.099 -2.520 -1.242) 3.507 3.157 ( 0.168 6.694 3.355) 7.490 4.328 ( 3.632 -1.896 3.295) 5.258 4.475 ( 1.739 1.813 2.885) 3.825 4.950 ( -0.896 -0.053 1.414) 1.675 5.466 ( -7.276 3.363 -6.438) 10.281 5.768 ( 2.785 -3.493 -2.811) 5.278 6.048 ( -3.175 -1.303 -3.898) 5.194 7.014 ( 1.485 1.784 2.401) 3.340 7.043 ( 1.080 -1.284 3.507) 3.888 7.141 ( 1.805 -0.778 2.037) 2.831 7.499 ( -2.682 1.292 -1.080) 3.167 8.924 ( 3.870 0.543 3.665) 5.358 9.231 ( -1.252 2.527 0.102) 2.822 ======================= Grid point 135 (54/85) ======================= q-point: (-0.22 -0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( 9.934 -1.238 -4.426) 10.946 1.367 ( 5.792 -2.262 8.164) 10.262 1.430 ( 3.201 4.236 5.668) 7.766 1.806 ( -3.809 -1.980 -4.232) 6.029 1.999 ( -0.764 1.174 0.152) 1.409 2.058 ( -1.405 3.224 -2.496) 4.313 2.230 ( -2.087 -4.785 0.518) 5.246 2.284 ( -2.673 -1.494 -1.297) 3.326 2.675 ( 9.140 -2.565 -5.134) 10.793 2.890 ( -3.548 1.313 5.523) 6.694 3.021 ( 5.347 -2.208 -0.085) 5.786 3.238 ( -1.727 7.155 3.539) 8.167 4.422 ( 6.176 0.198 1.761) 6.425 4.569 ( 1.889 5.535 4.493) 7.375 4.946 ( 0.713 -2.239 3.472) 4.193 5.309 ( -9.766 5.032 -9.012) 14.209 5.720 ( 2.210 -10.020 -5.403) 11.596 5.924 ( -6.346 -3.639 0.238) 7.319 7.079 ( 2.668 1.342 0.772) 3.085 7.109 ( 2.716 3.436 3.615) 5.679 7.187 ( 2.886 -0.847 1.885) 3.550 7.442 ( -5.044 2.348 -1.256) 5.704 9.045 ( 5.608 1.748 2.996) 6.594 9.241 ( -1.972 4.534 0.629) 4.984 ======================= Grid point 143 (55/85) ======================= q-point: (-0.33 -0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( -0.000 -8.164 7.433) 11.041 1.019 ( -0.000 -9.951 6.752) 12.025 1.462 ( -0.000 12.621 7.167) 14.514 1.857 ( 0.000 -5.787 -3.742) 6.892 2.092 ( -0.000 1.893 -0.399) 1.935 2.105 ( 0.000 3.177 -4.384) 5.414 2.238 ( 0.000 1.107 -4.007) 4.157 2.348 ( 0.000 -4.198 -5.471) 6.896 2.422 ( -0.000 -6.584 7.209) 9.763 2.919 ( 0.000 -2.856 -1.403) 3.182 2.975 ( -0.000 -1.486 4.081) 4.343 3.261 ( -0.000 8.697 4.802) 9.934 4.307 ( -0.000 -0.582 3.800) 3.844 4.511 ( -0.000 4.155 4.831) 6.372 4.968 ( -0.000 -0.244 1.574) 1.593 5.531 ( 0.000 2.221 -4.377) 4.908 5.647 ( 0.000 -7.336 -8.516) 11.240 6.027 ( 0.000 -1.972 -5.019) 5.392 7.037 ( -0.000 -2.294 4.061) 4.664 7.044 ( -0.000 2.692 3.521) 4.432 7.154 ( -0.000 2.576 2.727) 3.751 7.530 ( 0.000 1.467 -0.716) 1.632 8.936 ( -0.000 3.018 4.458) 5.383 9.276 ( -0.000 3.555 1.453) 3.840 ======================= Grid point 144 (56/85) ======================= q-point: (-0.22 -0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( 3.344 -6.923 0.147) 7.690 1.127 ( 12.211 -10.671 7.967) 18.068 1.611 ( -3.086 10.885 5.244) 12.470 1.755 ( 0.463 -6.479 -5.194) 8.317 2.059 ( -4.023 2.072 -0.664) 4.574 2.100 ( -1.276 2.937 -1.632) 3.594 2.203 ( -0.999 -3.184 -3.276) 4.676 2.309 ( -0.497 0.063 -1.614) 1.690 2.465 ( 8.095 -4.661 0.634) 9.363 2.911 ( 3.290 -3.053 -0.077) 4.488 2.965 ( -1.554 -2.005 3.259) 4.130 3.369 ( -1.250 8.386 4.576) 9.635 4.359 ( 3.286 0.662 3.257) 4.674 4.626 ( 2.523 7.270 6.851) 10.303 4.960 ( -1.490 -1.108 2.503) 3.117 5.447 ( -6.149 2.602 -8.712) 10.976 5.524 ( 1.152 -11.119 -8.337) 13.945 5.964 ( -2.167 -2.369 -1.681) 3.624 7.050 ( 1.584 -2.222 2.760) 3.881 7.102 ( 1.571 1.881 1.916) 3.111 7.216 ( 0.211 5.295 4.006) 6.642 7.521 ( -2.315 1.834 -0.823) 3.066 9.019 ( 2.601 3.155 3.274) 5.238 9.320 ( -0.920 4.507 1.872) 4.966 ======================= Grid point 153 (57/85) ======================= q-point: (-0.22 -0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( -0.000 -12.554 5.189) 13.585 0.886 ( -0.000 -11.403 5.146) 12.510 1.589 ( 0.000 -13.456 -8.441) 15.884 1.801 ( -0.000 11.699 3.760) 12.288 2.124 ( 0.000 2.304 -0.951) 2.492 2.136 ( 0.000 1.877 -1.684) 2.522 2.212 ( 0.000 -0.753 -3.833) 3.906 2.216 ( 0.000 1.246 -3.562) 3.773 2.384 ( -0.000 -5.572 6.694) 8.710 2.843 ( 0.000 -4.237 0.272) 4.245 2.964 ( 0.000 -3.359 0.823) 3.458 3.491 ( -0.000 7.868 4.065) 8.856 4.362 ( -0.000 0.977 3.510) 3.643 4.727 ( -0.000 8.456 7.995) 11.637 4.990 ( -0.000 0.060 3.843) 3.843 5.295 ( 0.000 -12.432 -11.597) 17.001 5.523 ( 0.000 2.888 -5.114) 5.874 5.943 ( 0.000 -1.760 -2.883) 3.378 7.024 ( -0.000 -2.659 1.223) 2.927 7.120 ( -0.000 1.652 1.642) 2.329 7.302 ( -0.000 5.998 4.859) 7.719 7.549 ( 0.000 1.080 -0.740) 1.309 9.047 ( -0.000 3.009 1.767) 3.490 9.384 ( -0.000 4.257 2.220) 4.801 ======================= Grid point 184 (58/85) ======================= q-point: ( 0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.801 ( -0.000 -0.000 19.528) 19.528 0.801 ( -0.000 -0.000 19.528) 19.528 1.149 ( -0.000 -0.000 27.566) 27.566 1.956 ( 0.000 0.000 -5.338) 5.338 1.956 ( 0.000 0.000 -5.338) 5.338 2.241 ( -0.000 -0.000 6.508) 6.508 2.241 ( 0.000 -0.000 6.508) 6.508 2.439 ( 0.000 0.000 -4.500) 4.500 2.594 ( -0.000 -0.000 4.308) 4.308 2.594 ( 0.000 -0.000 4.308) 4.308 3.037 ( 0.000 0.000 -2.002) 2.002 3.631 ( 0.000 0.000 -6.847) 6.847 4.582 ( -0.000 -0.000 10.440) 10.440 4.886 ( -0.000 -0.000 1.028) 1.028 4.886 ( 0.000 -0.000 1.028) 1.028 5.322 ( 0.000 0.000 -5.257) 5.257 5.322 ( 0.000 0.000 -5.257) 5.257 5.513 ( 0.000 0.000 -5.610) 5.610 7.242 ( -0.000 -0.000 2.305) 2.305 7.242 ( 0.000 -0.000 2.305) 2.305 7.503 ( -0.000 0.000 -1.642) 1.642 7.503 ( 0.000 0.000 -1.642) 1.642 9.285 ( -0.000 -0.000 1.385) 1.385 9.487 ( 0.000 0.000 -1.796) 1.796 ======================= Grid point 185 (59/85) ======================= q-point: ( 0.33 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( 1.070 0.618 17.364) 17.408 1.042 ( 7.055 4.073 16.073) 18.020 1.360 ( 3.635 2.099 22.410) 22.800 1.842 ( -2.786 -1.608 -4.909) 5.869 2.029 ( 4.635 2.676 -8.038) 9.657 2.243 ( -2.367 -1.366 6.313) 6.880 2.319 ( -6.174 -3.565 -4.483) 8.422 2.339 ( 3.216 1.857 8.735) 9.492 2.582 ( -1.118 -0.645 4.300) 4.489 2.705 ( 5.170 2.985 1.160) 6.081 2.975 ( -3.871 -2.235 1.378) 4.678 3.558 ( -2.327 -1.343 -7.858) 8.305 4.602 ( -2.238 -1.292 6.959) 7.424 4.872 ( -0.392 -0.227 2.803) 2.839 4.983 ( 4.824 2.785 3.729) 6.703 5.254 ( -5.690 -3.285 -7.671) 10.100 5.261 ( 2.546 1.470 -8.946) 9.417 5.587 ( 6.117 3.531 -1.349) 7.191 7.180 ( -5.363 -3.096 3.318) 7.025 7.265 ( 0.266 0.153 3.251) 3.265 7.443 ( -1.654 -0.955 -2.905) 3.477 7.517 ( 0.037 0.021 -1.748) 1.748 9.261 ( -2.539 -1.466 1.956) 3.524 9.450 ( -2.109 -1.218 -2.697) 3.634 ======================= Grid point 186 (60/85) ======================= q-point: ( 0.44 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( 4.118 2.378 10.074) 11.140 1.300 ( 7.116 4.109 11.418) 14.068 1.566 ( 3.428 1.979 15.015) 15.528 1.780 ( -0.143 -0.082 -3.387) 3.391 2.036 ( 0.746 0.431 -8.624) 8.667 2.137 ( -6.400 -3.695 -5.075) 8.964 2.216 ( -3.134 -1.809 5.499) 6.583 2.415 ( -2.162 -1.248 7.827) 8.215 2.678 ( 7.729 4.463 3.605) 9.626 2.809 ( 3.526 2.036 -1.460) 4.325 2.914 ( -2.417 -1.396 3.242) 4.278 3.432 ( -3.948 -2.279 -8.461) 9.611 4.590 ( -0.644 -0.372 0.416) 0.852 4.897 ( 0.520 0.300 4.773) 4.811 5.036 ( -7.735 -4.466 -10.125) 13.501 5.151 ( 6.391 3.690 7.047) 10.204 5.276 ( 2.754 1.590 -7.651) 8.285 5.705 ( 2.962 1.710 4.284) 5.481 7.088 ( -3.570 -2.061 2.462) 4.801 7.301 ( 1.019 0.589 3.878) 4.053 7.385 ( -1.727 -0.997 -4.223) 4.670 7.480 ( -2.029 -1.171 -2.778) 3.634 9.212 ( -2.208 -1.275 1.321) 2.871 9.356 ( -3.901 -2.252 -4.836) 6.609 ======================= Grid point 187 (61/85) ======================= q-point: ( 0.56 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( 6.699 3.868 1.536) 7.886 1.454 ( 0.822 0.474 3.856) 3.971 1.646 ( -2.996 -1.730 3.933) 5.238 1.804 ( 3.174 1.832 0.346) 3.681 1.985 ( -3.880 -2.240 -4.041) 6.034 2.003 ( 1.073 0.619 -4.009) 4.197 2.178 ( -2.564 -1.480 4.022) 4.995 2.379 ( -4.130 -2.384 6.051) 7.704 2.832 ( -0.306 -0.177 -4.099) 4.114 2.902 ( 0.032 0.018 4.423) 4.423 2.911 ( 9.489 5.478 -0.052) 10.957 3.286 ( -3.988 -2.303 -7.918) 9.160 4.581 ( 0.967 0.558 -4.156) 4.304 4.785 ( -7.969 -4.601 -10.694) 14.108 4.954 ( 2.101 1.213 3.062) 3.907 5.288 ( 1.135 0.655 -1.952) 2.351 5.353 ( 6.062 3.500 9.107) 11.486 5.772 ( -0.744 -0.430 9.258) 9.298 7.059 ( 0.436 0.252 -0.244) 0.560 7.307 ( -2.521 -1.456 -4.931) 5.726 7.352 ( 0.578 0.333 1.566) 1.702 7.399 ( -2.363 -1.364 -1.905) 3.328 9.192 ( 0.250 0.144 0.218) 0.362 9.223 ( -4.116 -2.377 -7.098) 8.542 ======================= Grid point 188 (62/85) ======================= q-point: (-0.33 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.357 ( 6.374 3.680 -4.158) 8.454 1.384 ( -5.715 -3.300 -5.045) 8.307 1.500 ( -5.930 -3.424 -6.586) 9.501 1.848 ( -3.093 -1.786 4.202) 5.515 1.958 ( 3.635 2.099 -0.310) 4.209 2.033 ( 1.675 0.967 0.659) 2.044 2.157 ( -0.789 -0.455 2.084) 2.274 2.312 ( -4.635 -2.676 5.308) 7.538 2.740 ( -4.610 -2.661 -6.396) 8.321 2.913 ( -0.151 -0.087 1.647) 1.656 3.138 ( 9.646 5.569 -1.119) 11.194 3.161 ( -3.096 -1.787 -6.232) 7.184 4.557 ( -5.893 -3.402 -9.610) 11.775 4.588 ( 2.730 1.576 -6.685) 7.391 5.010 ( 1.929 1.114 -1.686) 2.793 5.323 ( 1.424 0.822 5.361) 5.608 5.494 ( -0.417 -0.241 10.369) 10.380 5.813 ( -0.291 -0.168 11.420) 11.425 7.095 ( 3.276 1.891 -3.465) 5.129 7.221 ( -1.926 -1.112 -4.174) 4.729 7.256 ( -4.529 -2.615 -5.039) 7.262 7.441 ( 2.288 1.321 3.032) 4.022 9.098 ( -2.300 -1.328 -7.727) 8.170 9.228 ( 2.935 1.695 -0.711) 3.463 ======================= Grid point 189 (63/85) ======================= q-point: (-0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.162 ( -9.174 -5.296 -9.031) 13.920 1.178 ( -11.105 -6.411 -9.052) 15.696 1.590 ( 10.520 6.074 -6.070) 13.580 1.760 ( -7.184 -4.148 6.171) 10.339 2.052 ( 3.358 1.939 1.686) 4.228 2.079 ( 2.098 1.211 0.892) 2.581 2.170 ( 0.766 0.442 2.246) 2.414 2.243 ( -3.998 -2.308 5.293) 7.024 2.565 ( -6.217 -3.590 -7.551) 10.419 2.903 ( -1.485 -0.857 0.337) 1.747 3.056 ( -3.351 -1.935 -4.124) 5.655 3.336 ( 8.544 4.933 -2.888) 10.279 4.409 ( -2.304 -1.330 -7.010) 7.498 4.631 ( 5.192 2.998 -8.039) 10.029 5.015 ( 0.163 0.094 -3.536) 3.541 5.418 ( 2.844 1.642 7.464) 8.154 5.450 ( -8.566 -4.945 12.092) 15.622 5.901 ( 1.479 0.854 8.345) 8.518 7.119 ( 0.636 0.367 -4.389) 4.450 7.122 ( -4.254 -2.456 -4.329) 6.548 7.216 ( 3.953 2.282 -3.660) 5.850 7.507 ( 1.981 1.144 1.794) 2.907 9.034 ( 0.474 0.274 -5.724) 5.750 9.305 ( 4.068 2.349 -1.551) 4.947 ======================= Grid point 194 (64/85) ======================= q-point: ( 0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.994 ( -0.000 -0.941 18.563) 18.587 1.095 ( -0.000 1.183 16.889) 16.930 1.506 ( -0.000 4.185 19.218) 19.669 1.851 ( 0.000 1.176 -6.687) 6.790 1.934 ( 0.000 0.668 -7.840) 7.869 2.288 ( 0.000 -6.380 -4.266) 7.675 2.329 ( -0.000 0.833 8.063) 8.106 2.356 ( -0.000 0.449 7.502) 7.515 2.605 ( -0.000 -3.708 1.820) 4.131 2.688 ( -0.000 4.252 2.393) 4.879 2.994 ( -0.000 -2.440 1.295) 2.762 3.505 ( 0.000 -2.913 -8.742) 9.215 4.621 ( -0.000 -7.547 7.794) 10.849 4.847 ( 0.000 -2.611 -0.092) 2.613 5.014 ( 0.000 -12.214 -7.183) 14.170 5.088 ( -0.000 12.434 7.162) 14.349 5.472 ( 0.000 13.328 -6.099) 14.657 5.499 ( 0.000 3.855 -5.477) 6.697 7.234 ( -0.000 -4.481 4.310) 6.218 7.245 ( -0.000 -2.171 2.100) 3.020 7.397 ( 0.000 -5.433 -3.058) 6.235 7.520 ( 0.000 1.478 -1.777) 2.311 9.265 ( -0.000 -3.968 1.614) 4.284 9.435 ( 0.000 -2.553 -2.645) 3.676 ======================= Grid point 195 (65/85) ======================= q-point: ( 0.44 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( -0.170 -1.335 15.353) 15.412 1.272 ( 7.141 0.059 14.510) 16.172 1.653 ( 0.484 3.107 12.564) 12.952 1.779 ( -2.633 0.491 -5.656) 6.258 1.929 ( 3.879 -1.235 -9.368) 10.214 2.157 ( -4.194 -4.579 -5.311) 8.171 2.311 ( -4.656 -0.459 7.228) 8.610 2.479 ( 0.983 0.422 7.791) 7.864 2.593 ( 5.089 -2.227 2.195) 5.973 2.772 ( 2.694 3.634 -0.120) 4.526 2.962 ( -2.143 -1.958 3.108) 4.253 3.396 ( -1.855 -3.967 -9.235) 10.221 4.579 ( -0.444 -6.224 3.961) 7.391 4.803 ( 2.259 -9.561 -3.714) 10.503 4.940 ( 4.197 -5.597 -0.144) 6.997 5.233 ( -4.452 11.481 2.087) 12.489 5.407 ( -4.957 12.082 -2.511) 13.299 5.671 ( 6.335 6.390 -1.651) 9.149 7.145 ( -4.464 -4.150 3.018) 6.801 7.281 ( 2.734 -2.774 3.628) 5.323 7.322 ( 0.623 -6.323 -3.681) 7.343 7.505 ( -1.906 0.995 -2.640) 3.405 9.215 ( -0.985 -5.320 1.195) 5.541 9.362 ( -2.724 -3.242 -3.785) 5.680 ======================= Grid point 196 (66/85) ======================= q-point: ( 0.56 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.160 ( 2.186 -1.150 7.688) 8.075 1.458 ( 3.188 -0.150 6.899) 7.601 1.651 ( -0.580 -7.008 0.023) 7.032 1.780 ( 1.760 3.101 0.612) 3.618 1.943 ( 3.155 1.256 -4.512) 5.647 2.007 ( -4.893 -2.448 -5.029) 7.431 2.267 ( -4.641 -0.272 6.166) 7.722 2.459 ( -3.263 -2.505 4.438) 6.052 2.756 ( 7.686 0.288 0.802) 7.733 2.833 ( 2.950 2.882 -1.722) 4.469 2.939 ( -1.331 -0.607 4.269) 4.513 3.260 ( -2.467 -3.709 -8.632) 9.714 4.543 ( 0.383 -3.012 -0.447) 3.069 4.701 ( 0.493 -9.304 -6.410) 11.309 4.985 ( 2.353 -2.201 5.592) 6.454 5.186 ( -2.918 3.605 -7.100) 8.480 5.543 ( -1.217 15.421 7.145) 17.039 5.802 ( 3.010 2.406 3.513) 5.215 7.068 ( -2.049 -2.039 1.235) 3.143 7.240 ( 0.434 -6.277 -4.478) 7.723 7.334 ( 3.307 -2.432 4.021) 5.747 7.437 ( -4.264 0.460 -3.995) 5.861 9.162 ( 0.439 -4.631 0.601) 4.690 9.239 ( -4.379 -2.432 -5.540) 7.469 ======================= Grid point 197 (67/85) ======================= q-point: ( 0.67 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.247 ( 5.290 0.594 -0.717) 5.371 1.367 ( -4.024 -7.382 -7.325) 11.150 1.598 ( -6.746 0.714 -1.013) 6.859 1.875 ( 5.458 2.497 1.416) 6.167 1.887 ( -1.200 -4.166 -0.468) 4.361 1.997 ( 2.441 0.267 -1.148) 2.711 2.231 ( -3.885 1.023 5.052) 6.455 2.399 ( -3.935 -2.356 4.044) 6.115 2.741 ( -3.220 -2.046 -4.728) 6.075 2.944 ( -0.340 1.922 1.137) 2.259 2.993 ( 8.683 0.592 -0.135) 8.704 3.152 ( -1.103 -0.878 -6.084) 6.246 4.518 ( -0.291 -1.852 -3.884) 4.313 4.568 ( -2.327 -2.365 -6.693) 7.470 5.015 ( -1.413 3.188 -1.416) 3.763 5.194 ( 7.064 -6.887 4.216) 10.728 5.685 ( -4.125 11.050 6.197) 13.324 5.877 ( 0.971 -0.167 8.340) 8.397 7.053 ( 1.110 0.605 -1.648) 2.077 7.161 ( 0.387 -5.023 -4.253) 6.593 7.318 ( -5.882 0.500 -4.855) 7.644 7.403 ( 3.792 -2.159 3.353) 5.503 9.096 ( -3.692 -0.735 -6.190) 7.244 9.176 ( 2.867 -1.575 -0.366) 3.291 ======================= Grid point 198 (68/85) ======================= q-point: (-0.22 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( -6.526 -7.510 -7.251) 12.311 1.391 ( -10.124 4.839 -7.019) 13.235 1.419 ( 6.350 2.933 -7.388) 10.174 1.839 ( -2.396 -4.177 4.317) 6.467 1.999 ( 4.812 -0.264 3.192) 5.780 2.031 ( 2.914 -0.141 -0.979) 3.077 2.218 ( -2.215 1.065 4.005) 4.699 2.335 ( -3.676 -1.517 3.593) 5.359 2.602 ( -6.497 -1.507 -4.567) 8.083 2.947 ( -2.119 1.859 0.713) 2.908 3.029 ( 0.384 -3.105 -5.366) 6.212 3.217 ( 7.725 4.097 -2.695) 9.150 4.414 ( -3.684 -0.016 -5.683) 6.773 4.557 ( 2.484 3.127 -5.834) 7.070 4.996 ( -0.773 0.447 -3.523) 3.634 5.313 ( 8.698 -6.668 9.199) 14.309 5.669 ( -8.995 0.905 7.726) 11.892 5.948 ( 0.662 0.589 6.645) 6.704 7.076 ( 1.427 1.076 -4.037) 4.415 7.118 ( 1.100 -0.776 -3.996) 4.217 7.197 ( -3.940 0.598 -3.691) 5.432 7.468 ( 3.683 -1.532 2.161) 4.537 9.016 ( -1.509 2.318 -5.898) 6.515 9.237 ( 4.629 0.484 -0.680) 4.704 ======================= Grid point 204 (69/85) ======================= q-point: ( 0.44 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.197 ( -0.000 -2.091 17.553) 17.677 1.255 ( -0.000 -4.910 14.692) 15.491 1.733 ( 0.000 -9.516 -10.662) 14.290 1.750 ( -0.000 2.965 7.943) 8.478 1.842 ( 0.000 6.369 -5.957) 8.720 2.127 ( 0.000 -2.431 -4.801) 5.381 2.453 ( -0.000 -0.157 6.396) 6.398 2.461 ( -0.000 0.406 9.329) 9.338 2.514 ( 0.000 -5.192 -1.019) 5.291 2.798 ( -0.000 4.598 1.016) 4.709 2.980 ( -0.000 -2.275 3.851) 4.473 3.306 ( 0.000 -5.029 -9.471) 10.723 4.537 ( -0.000 -8.876 6.390) 10.937 4.654 ( 0.000 -9.624 -3.954) 10.405 4.884 ( 0.000 0.670 -0.397) 0.778 5.449 ( -0.000 12.464 5.126) 13.477 5.500 ( 0.000 3.123 -5.693) 6.493 5.678 ( -0.000 14.295 -3.194) 14.647 7.188 ( -0.000 -5.822 5.400) 7.941 7.201 ( 0.000 -5.771 0.651) 5.808 7.232 ( 0.000 -5.139 -2.245) 5.608 7.517 ( 0.000 0.809 -2.469) 2.599 9.160 ( 0.000 -7.953 0.935) 8.008 9.330 ( 0.000 -3.748 -3.219) 4.940 ======================= Grid point 205 (70/85) ======================= q-point: ( 0.56 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( -2.736 -5.483 12.435) 13.863 1.409 ( 7.151 -3.900 11.614) 14.186 1.542 ( -0.605 -11.162 -6.922) 13.148 1.810 ( -0.051 3.347 1.492) 3.665 1.901 ( 1.926 5.462 -3.627) 6.833 2.043 ( -4.473 -1.023 -4.462) 6.401 2.392 ( -5.084 -0.674 6.362) 8.172 2.460 ( 0.279 -4.431 -1.554) 4.704 2.635 ( 8.184 -0.217 6.027) 10.167 2.839 ( -0.998 3.475 -0.612) 3.667 2.980 ( -0.642 -1.099 5.032) 5.190 3.191 ( -0.775 -4.538 -8.544) 9.705 4.498 ( 0.807 -6.726 4.557) 8.164 4.568 ( 1.506 -6.851 -2.621) 7.489 4.922 ( 3.125 -0.510 2.483) 4.024 5.340 ( -10.803 6.212 -8.167) 14.900 5.686 ( 6.203 7.445 3.741) 10.388 5.813 ( 0.344 11.294 -0.535) 11.312 7.097 ( -2.906 -4.348 2.492) 5.793 7.144 ( 0.041 -5.893 -2.446) 6.380 7.255 ( 4.328 -4.451 4.168) 7.478 7.483 ( -2.726 0.612 -3.175) 4.229 9.092 ( 1.073 -7.693 1.357) 7.885 9.249 ( -2.956 -2.748 -3.671) 5.455 ======================= Grid point 206 (71/85) ======================= q-point: ( 0.67 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.189 ( 1.367 -3.622 5.136) 6.432 1.311 ( -3.614 -7.302 -7.343) 10.968 1.631 ( 7.564 -4.398 11.530) 14.474 1.823 ( -3.124 3.311 -7.788) 9.021 1.913 ( -2.241 0.360 1.294) 2.613 1.962 ( 0.802 1.520 -2.923) 3.391 2.343 ( -4.424 -0.482 5.542) 7.108 2.415 ( -0.073 -3.778 -1.393) 4.027 2.773 ( 0.540 0.652 2.440) 2.582 2.831 ( 3.591 -0.804 -2.769) 4.605 3.006 ( -0.468 1.750 4.504) 4.855 3.105 ( 0.402 -1.721 -5.952) 6.208 4.488 ( 1.066 -2.666 1.371) 3.181 4.520 ( 0.361 -3.491 -2.267) 4.178 5.008 ( 5.549 -3.320 6.992) 9.524 5.167 ( -8.518 4.982 -9.536) 13.723 5.859 ( 4.253 3.790 3.790) 6.842 5.884 ( -2.628 5.956 1.075) 6.598 7.049 ( -0.813 -1.189 1.100) 1.812 7.082 ( 0.443 -3.736 -2.525) 4.531 7.317 ( 4.694 -4.289 4.303) 7.678 7.397 ( -5.335 0.815 -4.003) 6.719 9.080 ( 3.376 -4.361 2.094) 5.899 9.143 ( -4.060 -0.130 -4.396) 5.986 ======================= Grid point 207 (72/85) ======================= q-point: (-0.22 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.153 ( -5.259 -0.173 -2.235) 5.717 1.259 ( 6.915 0.441 -3.043) 7.568 1.613 ( -11.774 3.965 -6.097) 13.839 1.787 ( 5.286 -6.521 4.044) 9.318 1.961 ( 2.178 1.706 3.267) 4.281 1.982 ( 2.099 1.341 -2.229) 3.343 2.295 ( -3.600 -1.542 4.341) 5.847 2.352 ( -1.430 -4.317 -2.057) 4.991 2.721 ( -6.555 2.841 2.784) 7.668 2.889 ( 5.344 -3.062 -6.236) 8.764 3.038 ( -2.110 3.277 2.365) 4.559 3.124 ( 5.034 1.770 -2.542) 5.911 4.459 ( -3.223 1.386 -2.052) 4.065 4.513 ( 2.285 0.729 -2.412) 3.401 5.028 ( -5.076 2.780 -6.151) 8.446 5.148 ( 8.855 -5.890 8.914) 13.877 5.850 ( -6.633 1.179 2.679) 7.250 5.946 ( 2.333 -2.233 2.461) 4.060 7.052 ( 0.626 1.603 -1.891) 2.556 7.067 ( 1.781 -0.029 -1.051) 2.068 7.278 ( -6.384 1.414 -3.937) 7.633 7.382 ( 4.819 -3.840 3.041) 6.871 9.061 ( -3.526 3.646 -3.830) 6.355 9.149 ( 5.308 -1.082 1.192) 5.547 ======================= Grid point 214 (73/85) ======================= q-point: ( 0.56 0.56 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( -0.000 -8.539 12.100) 14.810 1.312 ( -0.000 -6.715 12.440) 14.136 1.393 ( 0.000 -9.833 -4.986) 11.025 1.854 ( -0.000 3.480 1.205) 3.683 1.929 ( 0.000 6.795 -4.158) 7.966 2.065 ( 0.000 0.699 -3.303) 3.376 2.363 ( 0.000 -5.556 -3.916) 6.798 2.491 ( -0.000 -1.640 1.447) 2.188 2.573 ( -0.000 -2.104 9.037) 9.278 2.904 ( -0.000 5.243 0.797) 5.303 3.000 ( -0.000 -1.890 5.859) 6.156 3.104 ( 0.000 -3.594 -7.091) 7.950 4.448 ( -0.000 -7.801 6.559) 10.192 4.493 ( 0.000 -3.954 0.005) 3.954 4.916 ( -0.000 1.901 0.729) 2.035 5.480 ( 0.000 2.399 -6.111) 6.565 5.638 ( 0.000 7.299 -4.104) 8.373 5.939 ( -0.000 10.362 -0.290) 10.366 7.055 ( 0.000 -5.012 -0.652) 5.055 7.151 ( -0.000 -5.188 6.463) 8.288 7.172 ( -0.000 -2.946 1.824) 3.465 7.496 ( 0.000 0.696 -2.659) 2.748 9.011 ( -0.000 -7.832 2.668) 8.274 9.234 ( 0.000 -1.793 -2.288) 2.907 ======================= Grid point 215 (74/85) ======================= q-point: ( 0.67 0.56 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.191 ( -3.181 -8.079 9.056) 12.545 1.274 ( -1.624 -2.083 -2.199) 3.437 1.465 ( 10.243 -8.707 11.586) 17.748 1.884 ( -1.535 3.019 -0.828) 3.487 1.957 ( -0.520 4.818 -4.767) 6.798 1.998 ( -5.150 0.559 -1.400) 5.366 2.323 ( 3.053 -3.844 -4.256) 6.497 2.427 ( -3.489 -2.775 1.689) 4.767 2.659 ( 5.929 -3.866 3.743) 8.007 2.913 ( -4.146 2.872 2.838) 5.787 3.026 ( 0.863 -1.885 -0.134) 2.077 3.066 ( 0.723 2.536 0.365) 2.662 4.434 ( 1.815 -5.623 5.163) 7.847 4.484 ( 1.065 -1.222 1.885) 2.486 4.956 ( 1.926 0.311 2.789) 3.404 5.337 ( -10.711 4.591 -8.653) 14.515 5.767 ( 7.570 1.911 -2.358) 8.156 5.988 ( -1.787 4.829 -3.404) 6.172 7.026 ( 0.650 -1.822 1.023) 2.189 7.092 ( -2.890 -1.920 3.069) 4.633 7.221 ( 4.256 -4.429 4.785) 7.786 7.462 ( -3.171 1.256 -2.778) 4.399 8.992 ( 2.867 -4.702 4.211) 6.932 9.190 ( -2.638 0.703 -1.672) 3.202 ======================= Grid point 224 (75/85) ======================= q-point: (-0.33 -0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( -0.000 -9.342 10.016) 13.696 1.275 ( -0.000 -3.769 6.176) 7.236 1.331 ( -0.000 -1.754 8.353) 8.535 1.905 ( 0.000 -0.845 -1.085) 1.375 1.989 ( 0.000 5.670 -4.345) 7.143 2.057 ( 0.000 1.370 -1.546) 2.066 2.221 ( 0.000 -2.486 -4.329) 4.993 2.407 ( 0.000 -4.631 -4.284) 6.309 2.601 ( -0.000 -5.703 8.177) 9.969 2.947 ( 0.000 -1.121 -2.139) 2.415 3.042 ( -0.000 -1.905 6.184) 6.471 3.110 ( -0.000 8.357 1.765) 8.542 4.400 ( -0.000 -5.376 6.944) 8.782 4.489 ( -0.000 0.935 3.893) 4.004 4.967 ( -0.000 1.361 1.897) 2.334 5.448 ( 0.000 2.505 -6.589) 7.049 5.662 ( 0.000 1.299 -7.224) 7.340 5.995 ( 0.000 0.872 -7.544) 7.594 7.030 ( -0.000 0.927 3.196) 3.328 7.141 ( -0.000 -4.407 6.661) 7.987 7.157 ( -0.000 -1.238 2.649) 2.924 7.489 ( 0.000 1.699 -2.123) 2.719 8.963 ( -0.000 -2.372 6.186) 6.625 9.221 ( -0.000 2.141 -0.063) 2.142 ======================= Grid point 275 (76/85) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( -0.000 -0.000 16.799) 16.799 1.142 ( 0.000 -0.000 16.799) 16.799 1.615 ( -0.000 -0.000 21.811) 21.811 1.832 ( -0.000 0.000 -7.871) 7.871 1.832 ( 0.000 0.000 -7.871) 7.871 2.335 ( 0.000 0.000 -6.622) 6.622 2.384 ( -0.000 -0.000 8.210) 8.210 2.384 ( -0.000 -0.000 8.210) 8.210 2.648 ( -0.000 -0.000 1.094) 1.094 2.648 ( -0.000 -0.000 1.094) 1.094 3.033 ( -0.000 -0.000 2.074) 2.074 3.477 ( 0.000 0.000 -9.427) 9.427 4.793 ( -0.000 -0.000 11.701) 11.701 4.920 ( -0.000 -0.000 2.664) 2.664 4.920 ( 0.000 -0.000 2.664) 2.664 5.211 ( 0.000 0.000 -6.396) 6.396 5.211 ( 0.000 0.000 -6.396) 6.396 5.384 ( 0.000 0.000 -8.058) 8.058 7.293 ( -0.000 -0.000 3.031) 3.031 7.293 ( 0.000 -0.000 3.031) 3.031 7.465 ( 0.000 0.000 -2.442) 2.442 7.465 ( 0.000 0.000 -2.442) 2.442 9.317 ( -0.000 -0.000 1.942) 1.942 9.448 ( 0.000 0.000 -2.317) 2.317 ======================= Grid point 276 (77/85) ======================= q-point: ( 0.44 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( -1.383 -0.798 16.863) 16.939 1.317 ( 4.487 2.591 13.205) 14.185 1.732 ( -0.489 -0.283 16.883) 16.892 1.734 ( -1.206 -0.696 -6.680) 6.824 1.854 ( 3.430 1.980 -10.654) 11.367 2.212 ( -5.875 -3.392 -6.975) 9.729 2.377 ( -3.288 -1.898 7.576) 8.474 2.506 ( 3.474 2.006 8.445) 9.349 2.635 ( -0.467 -0.270 1.057) 1.186 2.700 ( 3.605 2.081 -2.030) 4.631 3.022 ( -2.365 -1.365 4.312) 5.104 3.389 ( -2.246 -1.296 -9.853) 10.189 4.702 ( -6.889 -3.977 3.866) 8.844 4.954 ( -0.943 -0.544 4.008) 4.153 5.056 ( 2.536 1.464 1.046) 3.109 5.113 ( -3.049 -1.760 -4.176) 5.462 5.136 ( 3.353 1.936 -2.731) 4.738 5.529 ( 10.961 6.328 -4.799) 13.536 7.235 ( -5.080 -2.933 2.745) 6.476 7.333 ( 0.708 0.409 3.923) 4.007 7.389 ( -2.508 -1.448 -2.881) 4.084 7.471 ( -0.397 -0.229 -3.158) 3.191 9.295 ( -2.665 -1.538 1.883) 3.607 9.396 ( -3.247 -1.875 -3.021) 4.816 ======================= Grid point 277 (78/85) ======================= q-point: ( 0.56 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.257 ( -2.860 -1.651 12.834) 13.252 1.482 ( 2.591 1.496 7.122) 7.725 1.710 ( 2.694 1.555 -3.630) 4.780 1.750 ( -3.450 -1.992 -2.343) 4.622 1.896 ( 4.166 2.405 0.585) 4.846 2.028 ( -5.476 -3.162 -6.505) 9.072 2.333 ( -4.319 -2.494 6.589) 8.264 2.533 ( -3.192 -1.843 3.810) 5.301 2.741 ( 6.893 3.980 3.217) 8.585 2.752 ( 2.267 1.309 -4.740) 5.415 2.995 ( -2.496 -1.441 5.710) 6.396 3.261 ( -3.354 -1.937 -9.476) 10.237 4.588 ( -3.974 -2.295 -0.091) 4.590 4.848 ( -8.559 -4.942 -9.727) 13.867 4.939 ( -0.030 -0.017 -1.266) 1.267 5.243 ( 3.924 2.265 4.378) 6.300 5.293 ( 7.981 4.608 7.850) 12.106 5.740 ( 8.473 4.892 -0.577) 9.800 7.128 ( -4.879 -2.817 1.975) 5.970 7.311 ( -2.644 -1.526 -3.587) 4.710 7.369 ( -0.216 -0.125 1.866) 1.882 7.416 ( -1.652 -0.954 -2.616) 3.237 9.237 ( -2.857 -1.649 1.549) 3.644 9.265 ( -5.777 -3.335 -4.602) 8.104 ======================= Grid point 278 (79/85) ======================= q-point: ( 0.67 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.258 ( -1.153 -0.666 4.998) 5.172 1.451 ( -5.226 -3.017 -4.888) 7.765 1.578 ( -7.393 -4.268 -10.360) 13.424 1.830 ( 6.515 3.762 2.524) 7.935 1.920 ( -1.200 -0.693 -2.508) 2.865 1.999 ( 2.912 1.681 3.052) 4.541 2.270 ( -4.228 -2.441 5.427) 7.300 2.473 ( -3.755 -2.168 3.346) 5.477 2.727 ( -1.440 -0.831 -7.097) 7.289 2.907 ( 5.461 3.153 0.273) 6.311 2.992 ( 0.262 0.152 4.882) 4.892 3.134 ( -2.666 -1.539 -7.975) 8.548 4.517 ( -1.483 -0.856 -2.482) 3.016 4.597 ( -7.714 -4.453 -9.133) 12.757 4.946 ( 1.472 0.850 -2.169) 2.755 5.352 ( 2.593 1.497 6.749) 7.383 5.518 ( 6.556 3.785 8.072) 11.067 5.900 ( 4.347 2.510 4.340) 6.636 7.053 ( -2.030 -1.172 -0.292) 2.362 7.224 ( -2.692 -1.554 -3.686) 4.822 7.278 ( -4.085 -2.359 -6.474) 8.010 7.439 ( 1.306 0.754 3.336) 3.661 9.094 ( -5.557 -3.208 -6.048) 8.818 9.202 ( -0.648 -0.374 1.062) 1.299 ======================= Grid point 285 (80/85) ======================= q-point: ( 0.44 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( -0.000 -0.261 16.811) 16.813 1.373 ( -0.000 1.135 12.802) 12.853 1.715 ( 0.000 1.870 -7.961) 8.177 1.753 ( 0.000 -0.175 -11.360) 11.362 1.825 ( -0.000 -2.585 14.546) 14.774 2.172 ( 0.000 -5.383 -7.596) 9.310 2.489 ( -0.000 1.719 8.408) 8.582 2.501 ( -0.000 -0.047 7.019) 7.020 2.597 ( 0.000 -3.877 -2.677) 4.712 2.706 ( -0.000 4.597 -0.863) 4.677 3.057 ( -0.000 -2.142 5.718) 6.106 3.325 ( 0.000 -2.831 -10.080) 10.470 4.771 ( -0.000 -9.612 8.210) 12.640 4.840 ( 0.000 -9.789 -2.052) 10.002 4.913 ( 0.000 -5.661 -1.927) 5.980 5.225 ( -0.000 13.276 5.893) 14.525 5.361 ( 0.000 14.395 -4.479) 15.076 5.371 ( 0.000 5.434 -7.926) 9.609 7.288 ( -0.000 -2.764 2.422) 3.675 7.317 ( -0.000 -3.147 4.500) 5.491 7.340 ( 0.000 -6.184 -2.952) 6.853 7.475 ( 0.000 1.650 -3.033) 3.452 9.298 ( -0.000 -4.563 1.973) 4.972 9.384 ( 0.000 -3.136 -2.760) 4.178 ======================= Grid point 286 (81/85) ======================= q-point: ( 0.56 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( -3.630 -3.421 14.491) 15.326 1.500 ( 2.641 0.565 8.384) 8.808 1.645 ( 0.617 -2.317 -7.325) 7.707 1.724 ( 0.836 2.228 -9.364) 9.662 1.882 ( 1.553 -1.739 9.069) 9.364 2.039 ( -4.146 -2.933 -7.331) 8.918 2.445 ( -5.496 -0.756 6.612) 8.631 2.538 ( 0.275 -4.550 -2.443) 5.172 2.661 ( 6.654 1.425 5.607) 8.817 2.745 ( 0.025 4.775 -2.888) 5.581 3.056 ( -1.878 -2.347 7.027) 7.643 3.216 ( -1.491 -3.462 -9.540) 10.257 4.646 ( -5.767 -5.286 3.471) 8.559 4.719 ( 0.918 -10.624 -4.404) 11.538 5.007 ( 9.379 -5.325 6.185) 12.433 5.145 ( -11.099 7.754 -7.814) 15.632 5.486 ( 0.258 15.747 7.097) 17.275 5.606 ( 11.146 7.563 -5.222) 14.447 7.199 ( -5.327 -3.926 2.812) 7.191 7.255 ( -0.132 -6.672 -3.202) 7.401 7.361 ( 3.070 -2.846 4.417) 6.085 7.442 ( -3.028 1.186 -3.997) 5.153 9.244 ( -1.107 -5.882 2.069) 6.333 9.294 ( -4.026 -3.780 -3.296) 6.431 ======================= Grid point 287 (82/85) ======================= q-point: ( 0.67 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.329 ( -4.650 -5.196 9.687) 11.935 1.415 ( -3.671 -7.830 -9.522) 12.863 1.654 ( -5.962 3.995 -6.502) 9.683 1.753 ( 7.287 1.520 2.949) 8.006 1.921 ( -2.162 -0.092 -3.450) 4.072 1.957 ( 3.438 -1.827 3.996) 5.579 2.381 ( -5.444 -0.477 5.567) 7.801 2.483 ( 0.185 -4.261 -2.140) 4.772 2.733 ( -2.769 3.383 -3.658) 5.701 2.821 ( 6.593 0.850 0.843) 6.700 3.044 ( -2.112 -1.500 6.837) 7.312 3.102 ( -1.472 -2.304 -7.806) 8.271 4.540 ( -3.658 -2.183 0.465) 4.285 4.591 ( -2.999 -6.150 -5.356) 8.689 4.997 ( -6.285 5.554 -4.835) 9.681 5.182 ( 10.981 -7.503 7.401) 15.220 5.666 ( -1.215 13.680 5.013) 14.620 5.826 ( 9.346 4.289 -0.717) 10.308 7.094 ( -4.332 -2.546 1.598) 5.273 7.165 ( -0.214 -6.090 -3.457) 7.006 7.345 ( -5.770 1.370 -4.976) 7.741 7.415 ( 2.928 -2.546 3.878) 5.486 9.142 ( -6.478 -2.851 -3.816) 8.040 9.193 ( 0.072 -4.589 2.067) 5.034 ======================= Grid point 295 (83/85) ======================= q-point: ( 0.56 0.56 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.474 ( 0.000 -5.847 -1.247) 5.979 1.478 ( -0.000 -3.904 8.064) 8.960 1.552 ( -0.000 -4.671 4.270) 6.328 1.722 ( 0.000 7.137 -5.250) 8.860 1.898 ( -0.000 -2.631 7.153) 7.622 2.017 ( 0.000 0.120 -6.970) 6.971 2.448 ( 0.000 -5.579 -5.246) 7.658 2.542 ( -0.000 -2.142 2.597) 3.367 2.631 ( -0.000 1.499 7.972) 8.111 2.792 ( 0.000 5.850 -1.730) 6.101 3.093 ( -0.000 -2.957 7.939) 8.471 3.132 ( 0.000 -3.957 -8.707) 9.564 4.601 ( 0.000 -7.461 -1.698) 7.652 4.676 ( -0.000 -9.932 8.425) 13.024 4.898 ( -0.000 0.313 1.847) 1.873 5.371 ( 0.000 4.284 -7.679) 8.793 5.430 ( 0.000 9.959 -5.948) 11.600 5.694 ( -0.000 14.714 3.511) 15.127 7.167 ( 0.000 -6.930 -2.310) 7.305 7.253 ( -0.000 -3.529 2.566) 4.363 7.296 ( -0.000 -4.917 5.826) 7.624 7.459 ( 0.000 1.077 -3.545) 3.705 9.194 ( -0.000 -8.066 2.806) 8.541 9.275 ( 0.000 -3.718 -2.558) 4.513 ======================= Grid point 367 (84/85) ======================= q-point: ( 0.44 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 85 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( -0.000 -0.000 13.784) 13.784 1.429 ( -0.000 -0.000 13.784) 13.784 1.658 ( 0.000 0.000 -10.708) 10.708 1.658 ( 0.000 0.000 -10.708) 10.708 1.959 ( -0.000 -0.000 14.929) 14.929 2.185 ( 0.000 0.000 -9.633) 9.633 2.530 ( -0.000 -0.000 6.893) 6.893 2.530 ( -0.000 -0.000 6.893) 6.893 2.628 ( 0.000 0.000 -3.288) 3.288 2.628 ( 0.000 0.000 -3.288) 3.288 3.122 ( -0.000 -0.000 7.258) 7.258 3.290 ( 0.000 0.000 -10.050) 10.050 4.989 ( 0.000 -0.000 4.665) 4.665 4.989 ( 0.000 -0.000 4.665) 4.665 5.011 ( -0.000 -0.000 11.376) 11.376 5.091 ( 0.000 0.000 -6.137) 6.137 5.091 ( 0.000 0.000 -6.137) 6.137 5.213 ( 0.000 0.000 -10.053) 10.053 7.353 ( -0.000 -0.000 3.283) 3.283 7.353 ( 0.000 -0.000 3.283) 3.283 7.413 ( -0.000 0.000 -3.049) 3.049 7.413 ( 0.000 0.000 -3.049) 3.049 9.357 ( -0.000 -0.000 2.336) 2.336 9.403 ( 0.000 0.000 -2.488) 2.488 ======================= Grid point 368 (85/85) ======================= q-point: ( 0.56 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 0.00e+00 0.00e+00 Number of triplets: 205 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.505 ( -1.597 -0.922 13.871) 13.993 1.530 ( 0.875 0.505 7.226) 7.296 1.593 ( 2.029 1.172 -6.216) 6.643 1.622 ( 1.764 1.018 -13.285) 13.440 1.998 ( -2.962 -1.710 11.385) 11.888 2.054 ( -4.965 -2.866 -10.054) 11.574 2.511 ( -3.611 -2.085 6.221) 7.489 2.598 ( -1.225 -0.707 -2.237) 2.646 2.626 ( 2.436 1.406 -5.812) 6.456 2.653 ( 4.972 2.871 4.039) 7.020 3.145 ( -2.245 -1.296 8.535) 8.920 3.204 ( -2.009 -1.160 -9.411) 9.693 4.771 ( -9.851 -5.688 3.915) 12.030 4.928 ( -8.253 -4.765 -8.548) 12.802 4.941 ( -2.932 -1.693 -3.161) 4.632 5.191 ( 8.307 4.796 6.055) 11.344 5.214 ( 5.640 3.256 8.254) 10.514 5.416 ( 13.992 8.078 -6.818) 17.536 7.286 ( -5.319 -3.071 2.750) 6.730 7.337 ( -2.725 -1.573 -2.674) 4.129 7.395 ( -1.251 -0.722 -1.927) 2.409 7.413 ( 0.975 0.563 1.588) 1.947 9.335 ( -2.883 -1.664 2.395) 4.101 9.341 ( -3.989 -2.303 -2.664) 5.321 =================== 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 3/17496 10.0 239.651 239.651 373.822 -0.000 -0.000 0.000 3/17496 20.0 43.342 43.342 66.770 -0.000 -0.000 0.000 3/17496 30.0 19.260 19.260 29.259 -0.000 -0.000 0.000 3/17496 40.0 11.919 11.919 17.996 -0.000 -0.000 0.000 3/17496 50.0 8.546 8.546 12.851 -0.000 -0.000 0.000 3/17496 60.0 6.647 6.647 9.966 -0.000 -0.000 0.000 3/17496 70.0 5.442 5.442 8.139 -0.000 -0.000 0.000 3/17496 80.0 4.613 4.613 6.885 -0.000 -0.000 0.000 3/17496 90.0 4.009 4.009 5.974 -0.000 -0.000 0.000 3/17496 100.0 3.549 3.549 5.281 -0.000 -0.000 0.000 3/17496 110.0 3.187 3.187 4.736 -0.000 -0.000 0.000 3/17496 120.0 2.894 2.894 4.297 -0.000 -0.000 0.000 3/17496 130.0 2.652 2.652 3.934 -0.000 -0.000 0.000 3/17496 140.0 2.449 2.449 3.629 -0.000 -0.000 0.000 3/17496 150.0 2.275 2.275 3.370 -0.000 -0.000 0.000 3/17496 160.0 2.125 2.125 3.146 -0.000 -0.000 0.000 3/17496 170.0 1.994 1.994 2.951 -0.000 -0.000 0.000 3/17496 180.0 1.879 1.879 2.779 -0.000 -0.000 0.000 3/17496 190.0 1.777 1.777 2.626 -0.000 -0.000 0.000 3/17496 200.0 1.685 1.685 2.490 -0.000 -0.000 0.000 3/17496 210.0 1.602 1.602 2.367 -0.000 -0.000 0.000 3/17496 220.0 1.528 1.528 2.256 -0.000 -0.000 0.000 3/17496 230.0 1.460 1.460 2.155 -0.000 -0.000 0.000 3/17496 240.0 1.398 1.398 2.063 -0.000 -0.000 0.000 3/17496 250.0 1.341 1.341 1.979 -0.000 -0.000 0.000 3/17496 260.0 1.289 1.289 1.901 -0.000 -0.000 0.000 3/17496 270.0 1.240 1.240 1.829 -0.000 -0.000 0.000 3/17496 280.0 1.195 1.195 1.763 -0.000 -0.000 0.000 3/17496 290.0 1.154 1.154 1.701 -0.000 -0.000 0.000 3/17496 300.0 1.115 1.115 1.643 -0.000 -0.000 0.000 3/17496 310.0 1.079 1.079 1.589 -0.000 -0.000 0.000 3/17496 320.0 1.045 1.045 1.539 -0.000 -0.000 0.000 3/17496 330.0 1.013 1.013 1.492 -0.000 -0.000 0.000 3/17496 340.0 0.983 0.983 1.448 -0.000 -0.000 0.000 3/17496 350.0 0.954 0.954 1.406 -0.000 -0.000 0.000 3/17496 360.0 0.928 0.928 1.366 -0.000 -0.000 0.000 3/17496 370.0 0.902 0.902 1.329 -0.000 -0.000 0.000 3/17496 380.0 0.879 0.879 1.294 -0.000 -0.000 0.000 3/17496 390.0 0.856 0.856 1.260 -0.000 -0.000 0.000 3/17496 400.0 0.835 0.835 1.229 -0.000 -0.000 0.000 3/17496 410.0 0.814 0.814 1.199 -0.000 -0.000 0.000 3/17496 420.0 0.795 0.795 1.170 -0.000 -0.000 0.000 3/17496 430.0 0.776 0.776 1.142 -0.000 -0.000 0.000 3/17496 440.0 0.758 0.758 1.116 -0.000 -0.000 0.000 3/17496 450.0 0.742 0.742 1.091 -0.000 -0.000 0.000 3/17496 460.0 0.725 0.725 1.068 -0.000 -0.000 0.000 3/17496 470.0 0.710 0.710 1.045 -0.000 -0.000 0.000 3/17496 480.0 0.695 0.695 1.023 -0.000 -0.000 0.000 3/17496 490.0 0.681 0.681 1.002 -0.000 -0.000 0.000 3/17496 500.0 0.667 0.667 0.982 -0.000 -0.000 0.000 3/17496 510.0 0.654 0.654 0.962 -0.000 -0.000 0.000 3/17496 520.0 0.642 0.642 0.944 -0.000 -0.000 0.000 3/17496 530.0 0.629 0.629 0.926 -0.000 -0.000 0.000 3/17496 540.0 0.618 0.618 0.909 -0.000 -0.000 0.000 3/17496 550.0 0.607 0.607 0.892 -0.000 -0.000 0.000 3/17496 560.0 0.596 0.596 0.876 -0.000 -0.000 0.000 3/17496 570.0 0.585 0.585 0.861 -0.000 -0.000 0.000 3/17496 580.0 0.575 0.575 0.846 -0.000 -0.000 0.000 3/17496 590.0 0.565 0.565 0.832 -0.000 -0.000 0.000 3/17496 600.0 0.556 0.556 0.818 -0.000 -0.000 0.000 3/17496 610.0 0.547 0.547 0.804 -0.000 -0.000 0.000 3/17496 620.0 0.538 0.538 0.791 -0.000 -0.000 0.000 3/17496 630.0 0.529 0.529 0.779 -0.000 -0.000 0.000 3/17496 640.0 0.521 0.521 0.767 -0.000 -0.000 0.000 3/17496 650.0 0.513 0.513 0.755 -0.000 -0.000 0.000 3/17496 660.0 0.505 0.505 0.743 -0.000 -0.000 0.000 3/17496 670.0 0.498 0.498 0.732 -0.000 -0.000 0.000 3/17496 680.0 0.491 0.491 0.721 -0.000 -0.000 0.000 3/17496 690.0 0.483 0.483 0.711 -0.000 -0.000 0.000 3/17496 700.0 0.477 0.477 0.701 -0.000 -0.000 0.000 3/17496 710.0 0.470 0.470 0.691 -0.000 -0.000 0.000 3/17496 720.0 0.463 0.463 0.681 -0.000 -0.000 0.000 3/17496 730.0 0.457 0.457 0.672 -0.000 -0.000 0.000 3/17496 740.0 0.451 0.451 0.663 -0.000 -0.000 0.000 3/17496 750.0 0.445 0.445 0.654 -0.000 -0.000 0.000 3/17496 760.0 0.439 0.439 0.645 -0.000 -0.000 0.000 3/17496 770.0 0.433 0.433 0.637 -0.000 -0.000 0.000 3/17496 780.0 0.428 0.428 0.629 -0.000 -0.000 0.000 3/17496 790.0 0.422 0.422 0.621 -0.000 -0.000 0.000 3/17496 800.0 0.417 0.417 0.613 -0.000 -0.000 0.000 3/17496 810.0 0.412 0.412 0.606 -0.000 -0.000 0.000 3/17496 820.0 0.407 0.407 0.598 -0.000 -0.000 0.000 3/17496 830.0 0.402 0.402 0.591 -0.000 -0.000 0.000 3/17496 840.0 0.397 0.397 0.584 -0.000 -0.000 0.000 3/17496 850.0 0.392 0.392 0.577 -0.000 -0.000 0.000 3/17496 860.0 0.388 0.388 0.570 -0.000 -0.000 0.000 3/17496 870.0 0.383 0.383 0.564 -0.000 -0.000 0.000 3/17496 880.0 0.379 0.379 0.557 -0.000 -0.000 0.000 3/17496 890.0 0.375 0.375 0.551 -0.000 -0.000 0.000 3/17496 900.0 0.371 0.371 0.545 -0.000 -0.000 0.000 3/17496 910.0 0.367 0.367 0.539 -0.000 -0.000 0.000 3/17496 920.0 0.363 0.363 0.533 -0.000 -0.000 0.000 3/17496 930.0 0.359 0.359 0.527 -0.000 -0.000 0.000 3/17496 940.0 0.355 0.355 0.522 -0.000 -0.000 0.000 3/17496 950.0 0.351 0.351 0.516 -0.000 -0.000 0.000 3/17496 960.0 0.348 0.348 0.511 -0.000 -0.000 0.000 3/17496 970.0 0.344 0.344 0.506 -0.000 -0.000 0.000 3/17496 980.0 0.340 0.340 0.500 -0.000 -0.000 0.000 3/17496 990.0 0.337 0.337 0.495 -0.000 -0.000 0.000 3/17496 1000.0 0.334 0.334 0.490 -0.000 -0.000 0.000 3/17496 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:44:35]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|