----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:17:48]------------------------- 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: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.011572379999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.011572379999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.706014090000000 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 2 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 *3 Cl 0.50000000000000 0.00000000000000 0.62696344086689 35.453 4 Cl 0.00000000000000 0.50000000000000 0.37303655913311 35.453 *5 Nd 0.00000000000000 0.50000000000000 0.82425060644623 144.242 6 Nd 0.50000000000000 0.00000000000000 0.17574939355377 144.242 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.011572379999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.011572379999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.706014090000000 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 2 *3 Cl 0.50000000000000 0.00000000000000 0.62696344086689 35.453 > 3 4 Cl 0.00000000000000 0.50000000000000 0.37303655913311 35.453 > 4 *5 Nd 0.00000000000000 0.50000000000000 0.82425060644623 144.242 > 5 6 Nd 0.50000000000000 0.00000000000000 0.17574939355377 144.242 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.034717139999996 0.000000000000000 0.000000000000000 b 0.000000000000000 12.034717139999996 0.000000000000000 c 0.000000000000000 0.000000000000000 13.412028180000000 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 1 4 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 1 5 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 1 6 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 1 7 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 1 8 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 1 9 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 1 10 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 11 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 1 12 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 1 13 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 1 14 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 1 15 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 1 16 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 1 17 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 1 18 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 1 19 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 2 20 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 2 21 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 2 22 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 2 23 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 2 24 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 2 25 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 2 26 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 2 27 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 2 28 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 2 29 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 2 30 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 2 31 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 2 32 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 2 33 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 2 34 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 2 35 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 2 36 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 2 *37 Cl 0.16666666666667 0.00000000000000 0.31348172043345 35.453 > 3 38 Cl 0.50000000000000 0.00000000000000 0.31348172043345 35.453 > 3 39 Cl 0.83333333333333 0.00000000000000 0.31348172043345 35.453 > 3 40 Cl 0.16666666666667 0.33333333333333 0.31348172043345 35.453 > 3 41 Cl 0.50000000000000 0.33333333333333 0.31348172043345 35.453 > 3 42 Cl 0.83333333333333 0.33333333333333 0.31348172043345 35.453 > 3 43 Cl 0.16666666666667 0.66666666666667 0.31348172043345 35.453 > 3 44 Cl 0.50000000000000 0.66666666666667 0.31348172043345 35.453 > 3 45 Cl 0.83333333333333 0.66666666666667 0.31348172043345 35.453 > 3 46 Cl 0.16666666666667 0.00000000000000 0.81348172043345 35.453 > 3 47 Cl 0.50000000000000 0.00000000000000 0.81348172043345 35.453 > 3 48 Cl 0.83333333333333 0.00000000000000 0.81348172043345 35.453 > 3 49 Cl 0.16666666666667 0.33333333333333 0.81348172043345 35.453 > 3 50 Cl 0.50000000000000 0.33333333333333 0.81348172043345 35.453 > 3 51 Cl 0.83333333333333 0.33333333333333 0.81348172043345 35.453 > 3 52 Cl 0.16666666666667 0.66666666666667 0.81348172043345 35.453 > 3 53 Cl 0.50000000000000 0.66666666666667 0.81348172043345 35.453 > 3 54 Cl 0.83333333333333 0.66666666666667 0.81348172043345 35.453 > 3 55 Cl 0.00000000000000 0.16666666666667 0.18651827956655 35.453 > 4 56 Cl 0.33333333333333 0.16666666666667 0.18651827956655 35.453 > 4 57 Cl 0.66666666666667 0.16666666666667 0.18651827956655 35.453 > 4 58 Cl 0.00000000000000 0.50000000000000 0.18651827956655 35.453 > 4 59 Cl 0.33333333333333 0.50000000000000 0.18651827956655 35.453 > 4 60 Cl 0.66666666666667 0.50000000000000 0.18651827956655 35.453 > 4 61 Cl 0.00000000000000 0.83333333333333 0.18651827956655 35.453 > 4 62 Cl 0.33333333333333 0.83333333333333 0.18651827956655 35.453 > 4 63 Cl 0.66666666666667 0.83333333333333 0.18651827956655 35.453 > 4 64 Cl 0.00000000000000 0.16666666666667 0.68651827956655 35.453 > 4 65 Cl 0.33333333333333 0.16666666666667 0.68651827956655 35.453 > 4 66 Cl 0.66666666666667 0.16666666666667 0.68651827956655 35.453 > 4 67 Cl 0.00000000000000 0.50000000000000 0.68651827956655 35.453 > 4 68 Cl 0.33333333333333 0.50000000000000 0.68651827956655 35.453 > 4 69 Cl 0.66666666666667 0.50000000000000 0.68651827956655 35.453 > 4 70 Cl 0.00000000000000 0.83333333333333 0.68651827956655 35.453 > 4 71 Cl 0.33333333333333 0.83333333333333 0.68651827956655 35.453 > 4 72 Cl 0.66666666666667 0.83333333333333 0.68651827956655 35.453 > 4 *73 Nd 0.00000000000000 0.16666666666667 0.41212530322311 144.242 > 5 74 Nd 0.33333333333333 0.16666666666667 0.41212530322311 144.242 > 5 75 Nd 0.66666666666667 0.16666666666667 0.41212530322311 144.242 > 5 76 Nd 0.00000000000000 0.50000000000000 0.41212530322311 144.242 > 5 77 Nd 0.33333333333333 0.50000000000000 0.41212530322311 144.242 > 5 78 Nd 0.66666666666667 0.50000000000000 0.41212530322311 144.242 > 5 79 Nd 0.00000000000000 0.83333333333333 0.41212530322311 144.242 > 5 80 Nd 0.33333333333333 0.83333333333333 0.41212530322311 144.242 > 5 81 Nd 0.66666666666667 0.83333333333333 0.41212530322311 144.242 > 5 82 Nd 0.00000000000000 0.16666666666667 0.91212530322311 144.242 > 5 83 Nd 0.33333333333333 0.16666666666667 0.91212530322311 144.242 > 5 84 Nd 0.66666666666667 0.16666666666667 0.91212530322311 144.242 > 5 85 Nd 0.00000000000000 0.50000000000000 0.91212530322311 144.242 > 5 86 Nd 0.33333333333333 0.50000000000000 0.91212530322311 144.242 > 5 87 Nd 0.66666666666667 0.50000000000000 0.91212530322311 144.242 > 5 88 Nd 0.00000000000000 0.83333333333333 0.91212530322311 144.242 > 5 89 Nd 0.33333333333333 0.83333333333333 0.91212530322311 144.242 > 5 90 Nd 0.66666666666667 0.83333333333333 0.91212530322311 144.242 > 5 91 Nd 0.16666666666667 0.00000000000000 0.08787469677689 144.242 > 6 92 Nd 0.50000000000000 0.00000000000000 0.08787469677689 144.242 > 6 93 Nd 0.83333333333333 0.00000000000000 0.08787469677689 144.242 > 6 94 Nd 0.16666666666667 0.33333333333333 0.08787469677689 144.242 > 6 95 Nd 0.50000000000000 0.33333333333333 0.08787469677689 144.242 > 6 96 Nd 0.83333333333333 0.33333333333333 0.08787469677689 144.242 > 6 97 Nd 0.16666666666667 0.66666666666667 0.08787469677689 144.242 > 6 98 Nd 0.50000000000000 0.66666666666667 0.08787469677689 144.242 > 6 99 Nd 0.83333333333333 0.66666666666667 0.08787469677689 144.242 > 6 100 Nd 0.16666666666667 0.00000000000000 0.58787469677689 144.242 > 6 101 Nd 0.50000000000000 0.00000000000000 0.58787469677689 144.242 > 6 102 Nd 0.83333333333333 0.00000000000000 0.58787469677689 144.242 > 6 103 Nd 0.16666666666667 0.33333333333333 0.58787469677689 144.242 > 6 104 Nd 0.50000000000000 0.33333333333333 0.58787469677689 144.242 > 6 105 Nd 0.83333333333333 0.33333333333333 0.58787469677689 144.242 > 6 106 Nd 0.16666666666667 0.66666666666667 0.58787469677689 144.242 > 6 107 Nd 0.50000000000000 0.66666666666667 0.58787469677689 144.242 > 6 108 Nd 0.83333333333333 0.66666666666667 0.58787469677689 144.242 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5639148 0.0000000 0.0000000 0.0000000 4.5639148 0.0000000 0.0000000 0.0000000 4.3383340 -------------------------- Born effective charges -------------------------- 1 O -2.8695018 0.0000000 0.0000000 0.0000000 -2.8695018 0.0000000 0.0000000 0.0000000 -2.1251257 2 O -2.8695018 0.0000000 0.0000000 0.0000000 -2.8695018 0.0000000 0.0000000 0.0000000 -2.1251257 3 Cl -1.3427106 0.0000000 0.0000000 0.0000000 -1.3427106 0.0000000 0.0000000 0.0000000 -1.4792812 4 Cl -1.3427106 0.0000000 0.0000000 0.0000000 -1.3427106 0.0000000 0.0000000 0.0000000 -1.4792812 5 Nd 4.2122123 0.0000000 0.0000000 0.0000000 4.2122123 0.0000000 0.0000000 0.0000000 3.6044069 6 Nd 4.2122123 0.0000000 0.0000000 0.0000000 4.2122123 0.0000000 0.0000000 0.0000000 3.6044069 ---------------------------------------------------------------------------- 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: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 262 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.138 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.144 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 256 Number of blocks in projector: 262 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 96 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 72 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 24 Use standard eigh solver. Tree of FC basis block matrices: - (256, 250), data: False |-- (24, 24), data: True |-- (64, 61), data: True |-- (72, 72), data: True |-- (96, 93), 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 05:17:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:17:52]------------------------- 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): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.011572379999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.011572379999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.706014090000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 2 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 3 Cl 0.50000000000000 0.00000000000000 0.62696344086689 35.453 4 Cl 0.00000000000000 0.50000000000000 0.37303655913311 35.453 5 Nd 0.00000000000000 0.50000000000000 0.82425060644623 144.242 6 Nd 0.50000000000000 0.00000000000000 0.17574939355377 144.242 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.034717139999996 0.000000000000000 0.000000000000000 b 0.000000000000000 12.034717139999996 0.000000000000000 c 0.000000000000000 0.000000000000000 13.412028180000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 1 4 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 1 5 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 1 6 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 1 7 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 1 8 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 1 9 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 1 10 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 11 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 1 12 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 1 13 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 1 14 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 1 15 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 1 16 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 1 17 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 1 18 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 1 19 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 19 20 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 19 21 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 19 22 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 19 23 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 19 24 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 19 25 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 19 26 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 19 27 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 19 28 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 19 29 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 19 30 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 19 31 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 19 32 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 19 33 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 19 34 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 19 35 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 19 36 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 19 37 Cl 0.16666666666667 0.00000000000000 0.31348172043345 35.453 > 37 38 Cl 0.50000000000000 0.00000000000000 0.31348172043345 35.453 > 37 39 Cl 0.83333333333333 0.00000000000000 0.31348172043345 35.453 > 37 40 Cl 0.16666666666667 0.33333333333333 0.31348172043345 35.453 > 37 41 Cl 0.50000000000000 0.33333333333333 0.31348172043345 35.453 > 37 42 Cl 0.83333333333333 0.33333333333333 0.31348172043345 35.453 > 37 43 Cl 0.16666666666667 0.66666666666667 0.31348172043345 35.453 > 37 44 Cl 0.50000000000000 0.66666666666667 0.31348172043345 35.453 > 37 45 Cl 0.83333333333333 0.66666666666667 0.31348172043345 35.453 > 37 46 Cl 0.16666666666667 0.00000000000000 0.81348172043345 35.453 > 37 47 Cl 0.50000000000000 0.00000000000000 0.81348172043345 35.453 > 37 48 Cl 0.83333333333333 0.00000000000000 0.81348172043345 35.453 > 37 49 Cl 0.16666666666667 0.33333333333333 0.81348172043345 35.453 > 37 50 Cl 0.50000000000000 0.33333333333333 0.81348172043345 35.453 > 37 51 Cl 0.83333333333333 0.33333333333333 0.81348172043345 35.453 > 37 52 Cl 0.16666666666667 0.66666666666667 0.81348172043345 35.453 > 37 53 Cl 0.50000000000000 0.66666666666667 0.81348172043345 35.453 > 37 54 Cl 0.83333333333333 0.66666666666667 0.81348172043345 35.453 > 37 55 Cl 0.00000000000000 0.16666666666667 0.18651827956655 35.453 > 55 56 Cl 0.33333333333333 0.16666666666667 0.18651827956655 35.453 > 55 57 Cl 0.66666666666667 0.16666666666667 0.18651827956655 35.453 > 55 58 Cl 0.00000000000000 0.50000000000000 0.18651827956655 35.453 > 55 59 Cl 0.33333333333333 0.50000000000000 0.18651827956655 35.453 > 55 60 Cl 0.66666666666667 0.50000000000000 0.18651827956655 35.453 > 55 61 Cl 0.00000000000000 0.83333333333333 0.18651827956655 35.453 > 55 62 Cl 0.33333333333333 0.83333333333333 0.18651827956655 35.453 > 55 63 Cl 0.66666666666667 0.83333333333333 0.18651827956655 35.453 > 55 64 Cl 0.00000000000000 0.16666666666667 0.68651827956655 35.453 > 55 65 Cl 0.33333333333333 0.16666666666667 0.68651827956655 35.453 > 55 66 Cl 0.66666666666667 0.16666666666667 0.68651827956655 35.453 > 55 67 Cl 0.00000000000000 0.50000000000000 0.68651827956655 35.453 > 55 68 Cl 0.33333333333333 0.50000000000000 0.68651827956655 35.453 > 55 69 Cl 0.66666666666667 0.50000000000000 0.68651827956655 35.453 > 55 70 Cl 0.00000000000000 0.83333333333333 0.68651827956655 35.453 > 55 71 Cl 0.33333333333333 0.83333333333333 0.68651827956655 35.453 > 55 72 Cl 0.66666666666667 0.83333333333333 0.68651827956655 35.453 > 55 73 Nd 0.00000000000000 0.16666666666667 0.41212530322311 144.242 > 73 74 Nd 0.33333333333333 0.16666666666667 0.41212530322311 144.242 > 73 75 Nd 0.66666666666667 0.16666666666667 0.41212530322311 144.242 > 73 76 Nd 0.00000000000000 0.50000000000000 0.41212530322311 144.242 > 73 77 Nd 0.33333333333333 0.50000000000000 0.41212530322311 144.242 > 73 78 Nd 0.66666666666667 0.50000000000000 0.41212530322311 144.242 > 73 79 Nd 0.00000000000000 0.83333333333333 0.41212530322311 144.242 > 73 80 Nd 0.33333333333333 0.83333333333333 0.41212530322311 144.242 > 73 81 Nd 0.66666666666667 0.83333333333333 0.41212530322311 144.242 > 73 82 Nd 0.00000000000000 0.16666666666667 0.91212530322311 144.242 > 73 83 Nd 0.33333333333333 0.16666666666667 0.91212530322311 144.242 > 73 84 Nd 0.66666666666667 0.16666666666667 0.91212530322311 144.242 > 73 85 Nd 0.00000000000000 0.50000000000000 0.91212530322311 144.242 > 73 86 Nd 0.33333333333333 0.50000000000000 0.91212530322311 144.242 > 73 87 Nd 0.66666666666667 0.50000000000000 0.91212530322311 144.242 > 73 88 Nd 0.00000000000000 0.83333333333333 0.91212530322311 144.242 > 73 89 Nd 0.33333333333333 0.83333333333333 0.91212530322311 144.242 > 73 90 Nd 0.66666666666667 0.83333333333333 0.91212530322311 144.242 > 73 91 Nd 0.16666666666667 0.00000000000000 0.08787469677689 144.242 > 91 92 Nd 0.50000000000000 0.00000000000000 0.08787469677689 144.242 > 91 93 Nd 0.83333333333333 0.00000000000000 0.08787469677689 144.242 > 91 94 Nd 0.16666666666667 0.33333333333333 0.08787469677689 144.242 > 91 95 Nd 0.50000000000000 0.33333333333333 0.08787469677689 144.242 > 91 96 Nd 0.83333333333333 0.33333333333333 0.08787469677689 144.242 > 91 97 Nd 0.16666666666667 0.66666666666667 0.08787469677689 144.242 > 91 98 Nd 0.50000000000000 0.66666666666667 0.08787469677689 144.242 > 91 99 Nd 0.83333333333333 0.66666666666667 0.08787469677689 144.242 > 91 100 Nd 0.16666666666667 0.00000000000000 0.58787469677689 144.242 > 91 101 Nd 0.50000000000000 0.00000000000000 0.58787469677689 144.242 > 91 102 Nd 0.83333333333333 0.00000000000000 0.58787469677689 144.242 > 91 103 Nd 0.16666666666667 0.33333333333333 0.58787469677689 144.242 > 91 104 Nd 0.50000000000000 0.33333333333333 0.58787469677689 144.242 > 91 105 Nd 0.83333333333333 0.33333333333333 0.58787469677689 144.242 > 91 106 Nd 0.16666666666667 0.66666666666667 0.58787469677689 144.242 > 91 107 Nd 0.50000000000000 0.66666666666667 0.58787469677689 144.242 > 91 108 Nd 0.83333333333333 0.66666666666667 0.58787469677689 144.242 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5639148 0.0000000 0.0000000 0.0000000 4.5639148 0.0000000 0.0000000 0.0000000 4.3383340 -------------------------- Born effective charges -------------------------- 1 O -2.8695018 0.0000000 0.0000000 0.0000000 -2.8695018 0.0000000 0.0000000 0.0000000 -2.1251257 2 O -2.8695018 0.0000000 0.0000000 0.0000000 -2.8695018 0.0000000 0.0000000 0.0000000 -2.1251257 3 Cl -1.3427106 0.0000000 0.0000000 0.0000000 -1.3427106 0.0000000 0.0000000 0.0000000 -1.4792812 4 Cl -1.3427106 0.0000000 0.0000000 0.0000000 -1.3427106 0.0000000 0.0000000 0.0000000 -1.4792812 5 Nd 4.2122123 0.0000000 0.0000000 0.0000000 4.2122123 0.0000000 0.0000000 0.0000000 3.6044069 6 Nd 4.2122123 0.0000000 0.0000000 0.0000000 4.2122123 0.0000000 0.0000000 0.0000000 3.6044069 ---------------------------------------------------------------------------- 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[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:17:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:17:57]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.011572379999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.011572379999999 0.000000000000000 c 0.000000000000000 0.000000000000000 6.706014090000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 2 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 3 Cl 0.50000000000000 0.00000000000000 0.62696344086689 35.453 4 Cl 0.00000000000000 0.50000000000000 0.37303655913311 35.453 5 Nd 0.00000000000000 0.50000000000000 0.82425060644623 144.242 6 Nd 0.50000000000000 0.00000000000000 0.17574939355377 144.242 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.034717139999996 0.000000000000000 0.000000000000000 b 0.000000000000000 12.034717139999996 0.000000000000000 c 0.000000000000000 0.000000000000000 13.412028180000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.33333333333333 0.00000000000000 0.00000000000000 15.999 > 1 3 O 0.66666666666667 0.00000000000000 0.00000000000000 15.999 > 1 4 O 0.00000000000000 0.33333333333333 0.00000000000000 15.999 > 1 5 O 0.33333333333333 0.33333333333333 0.00000000000000 15.999 > 1 6 O 0.66666666666667 0.33333333333333 0.00000000000000 15.999 > 1 7 O 0.00000000000000 0.66666666666667 0.00000000000000 15.999 > 1 8 O 0.33333333333333 0.66666666666667 0.00000000000000 15.999 > 1 9 O 0.66666666666667 0.66666666666667 0.00000000000000 15.999 > 1 10 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 1 11 O 0.33333333333333 0.00000000000000 0.50000000000000 15.999 > 1 12 O 0.66666666666667 0.00000000000000 0.50000000000000 15.999 > 1 13 O 0.00000000000000 0.33333333333333 0.50000000000000 15.999 > 1 14 O 0.33333333333333 0.33333333333333 0.50000000000000 15.999 > 1 15 O 0.66666666666667 0.33333333333333 0.50000000000000 15.999 > 1 16 O 0.00000000000000 0.66666666666667 0.50000000000000 15.999 > 1 17 O 0.33333333333333 0.66666666666667 0.50000000000000 15.999 > 1 18 O 0.66666666666667 0.66666666666667 0.50000000000000 15.999 > 1 19 O 0.16666666666667 0.16666666666667 0.00000000000000 15.999 > 19 20 O 0.50000000000000 0.16666666666667 0.00000000000000 15.999 > 19 21 O 0.83333333333333 0.16666666666667 0.00000000000000 15.999 > 19 22 O 0.16666666666667 0.50000000000000 0.00000000000000 15.999 > 19 23 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 19 24 O 0.83333333333333 0.50000000000000 0.00000000000000 15.999 > 19 25 O 0.16666666666667 0.83333333333333 0.00000000000000 15.999 > 19 26 O 0.50000000000000 0.83333333333333 0.00000000000000 15.999 > 19 27 O 0.83333333333333 0.83333333333333 0.00000000000000 15.999 > 19 28 O 0.16666666666667 0.16666666666667 0.50000000000000 15.999 > 19 29 O 0.50000000000000 0.16666666666667 0.50000000000000 15.999 > 19 30 O 0.83333333333333 0.16666666666667 0.50000000000000 15.999 > 19 31 O 0.16666666666667 0.50000000000000 0.50000000000000 15.999 > 19 32 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 19 33 O 0.83333333333333 0.50000000000000 0.50000000000000 15.999 > 19 34 O 0.16666666666667 0.83333333333333 0.50000000000000 15.999 > 19 35 O 0.50000000000000 0.83333333333333 0.50000000000000 15.999 > 19 36 O 0.83333333333333 0.83333333333333 0.50000000000000 15.999 > 19 37 Cl 0.16666666666667 0.00000000000000 0.31348172043345 35.453 > 37 38 Cl 0.50000000000000 0.00000000000000 0.31348172043345 35.453 > 37 39 Cl 0.83333333333333 0.00000000000000 0.31348172043345 35.453 > 37 40 Cl 0.16666666666667 0.33333333333333 0.31348172043345 35.453 > 37 41 Cl 0.50000000000000 0.33333333333333 0.31348172043345 35.453 > 37 42 Cl 0.83333333333333 0.33333333333333 0.31348172043345 35.453 > 37 43 Cl 0.16666666666667 0.66666666666667 0.31348172043345 35.453 > 37 44 Cl 0.50000000000000 0.66666666666667 0.31348172043345 35.453 > 37 45 Cl 0.83333333333333 0.66666666666667 0.31348172043345 35.453 > 37 46 Cl 0.16666666666667 0.00000000000000 0.81348172043345 35.453 > 37 47 Cl 0.50000000000000 0.00000000000000 0.81348172043345 35.453 > 37 48 Cl 0.83333333333333 0.00000000000000 0.81348172043345 35.453 > 37 49 Cl 0.16666666666667 0.33333333333333 0.81348172043345 35.453 > 37 50 Cl 0.50000000000000 0.33333333333333 0.81348172043345 35.453 > 37 51 Cl 0.83333333333333 0.33333333333333 0.81348172043345 35.453 > 37 52 Cl 0.16666666666667 0.66666666666667 0.81348172043345 35.453 > 37 53 Cl 0.50000000000000 0.66666666666667 0.81348172043345 35.453 > 37 54 Cl 0.83333333333333 0.66666666666667 0.81348172043345 35.453 > 37 55 Cl 0.00000000000000 0.16666666666667 0.18651827956655 35.453 > 55 56 Cl 0.33333333333333 0.16666666666667 0.18651827956655 35.453 > 55 57 Cl 0.66666666666667 0.16666666666667 0.18651827956655 35.453 > 55 58 Cl 0.00000000000000 0.50000000000000 0.18651827956655 35.453 > 55 59 Cl 0.33333333333333 0.50000000000000 0.18651827956655 35.453 > 55 60 Cl 0.66666666666667 0.50000000000000 0.18651827956655 35.453 > 55 61 Cl 0.00000000000000 0.83333333333333 0.18651827956655 35.453 > 55 62 Cl 0.33333333333333 0.83333333333333 0.18651827956655 35.453 > 55 63 Cl 0.66666666666667 0.83333333333333 0.18651827956655 35.453 > 55 64 Cl 0.00000000000000 0.16666666666667 0.68651827956655 35.453 > 55 65 Cl 0.33333333333333 0.16666666666667 0.68651827956655 35.453 > 55 66 Cl 0.66666666666667 0.16666666666667 0.68651827956655 35.453 > 55 67 Cl 0.00000000000000 0.50000000000000 0.68651827956655 35.453 > 55 68 Cl 0.33333333333333 0.50000000000000 0.68651827956655 35.453 > 55 69 Cl 0.66666666666667 0.50000000000000 0.68651827956655 35.453 > 55 70 Cl 0.00000000000000 0.83333333333333 0.68651827956655 35.453 > 55 71 Cl 0.33333333333333 0.83333333333333 0.68651827956655 35.453 > 55 72 Cl 0.66666666666667 0.83333333333333 0.68651827956655 35.453 > 55 73 Nd 0.00000000000000 0.16666666666667 0.41212530322311 144.242 > 73 74 Nd 0.33333333333333 0.16666666666667 0.41212530322311 144.242 > 73 75 Nd 0.66666666666667 0.16666666666667 0.41212530322311 144.242 > 73 76 Nd 0.00000000000000 0.50000000000000 0.41212530322311 144.242 > 73 77 Nd 0.33333333333333 0.50000000000000 0.41212530322311 144.242 > 73 78 Nd 0.66666666666667 0.50000000000000 0.41212530322311 144.242 > 73 79 Nd 0.00000000000000 0.83333333333333 0.41212530322311 144.242 > 73 80 Nd 0.33333333333333 0.83333333333333 0.41212530322311 144.242 > 73 81 Nd 0.66666666666667 0.83333333333333 0.41212530322311 144.242 > 73 82 Nd 0.00000000000000 0.16666666666667 0.91212530322311 144.242 > 73 83 Nd 0.33333333333333 0.16666666666667 0.91212530322311 144.242 > 73 84 Nd 0.66666666666667 0.16666666666667 0.91212530322311 144.242 > 73 85 Nd 0.00000000000000 0.50000000000000 0.91212530322311 144.242 > 73 86 Nd 0.33333333333333 0.50000000000000 0.91212530322311 144.242 > 73 87 Nd 0.66666666666667 0.50000000000000 0.91212530322311 144.242 > 73 88 Nd 0.00000000000000 0.83333333333333 0.91212530322311 144.242 > 73 89 Nd 0.33333333333333 0.83333333333333 0.91212530322311 144.242 > 73 90 Nd 0.66666666666667 0.83333333333333 0.91212530322311 144.242 > 73 91 Nd 0.16666666666667 0.00000000000000 0.08787469677689 144.242 > 91 92 Nd 0.50000000000000 0.00000000000000 0.08787469677689 144.242 > 91 93 Nd 0.83333333333333 0.00000000000000 0.08787469677689 144.242 > 91 94 Nd 0.16666666666667 0.33333333333333 0.08787469677689 144.242 > 91 95 Nd 0.50000000000000 0.33333333333333 0.08787469677689 144.242 > 91 96 Nd 0.83333333333333 0.33333333333333 0.08787469677689 144.242 > 91 97 Nd 0.16666666666667 0.66666666666667 0.08787469677689 144.242 > 91 98 Nd 0.50000000000000 0.66666666666667 0.08787469677689 144.242 > 91 99 Nd 0.83333333333333 0.66666666666667 0.08787469677689 144.242 > 91 100 Nd 0.16666666666667 0.00000000000000 0.58787469677689 144.242 > 91 101 Nd 0.50000000000000 0.00000000000000 0.58787469677689 144.242 > 91 102 Nd 0.83333333333333 0.00000000000000 0.58787469677689 144.242 > 91 103 Nd 0.16666666666667 0.33333333333333 0.58787469677689 144.242 > 91 104 Nd 0.50000000000000 0.33333333333333 0.58787469677689 144.242 > 91 105 Nd 0.83333333333333 0.33333333333333 0.58787469677689 144.242 > 91 106 Nd 0.16666666666667 0.66666666666667 0.58787469677689 144.242 > 91 107 Nd 0.50000000000000 0.66666666666667 0.58787469677689 144.242 > 91 108 Nd 0.83333333333333 0.66666666666667 0.58787469677689 144.242 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.5639148 0.0000000 0.0000000 0.0000000 4.5639148 0.0000000 0.0000000 0.0000000 4.3383340 -------------------------- Born effective charges -------------------------- 1 O -2.8695018 0.0000000 0.0000000 0.0000000 -2.8695018 0.0000000 0.0000000 0.0000000 -2.1251257 2 O -2.8695018 0.0000000 0.0000000 0.0000000 -2.8695018 0.0000000 0.0000000 0.0000000 -2.1251257 3 Cl -1.3427106 0.0000000 0.0000000 0.0000000 -1.3427106 0.0000000 0.0000000 0.0000000 -1.4792812 4 Cl -1.3427106 0.0000000 0.0000000 0.0000000 -1.3427106 0.0000000 0.0000000 0.0000000 -1.4792812 5 Nd 4.2122123 0.0000000 0.0000000 0.0000000 4.2122123 0.0000000 0.0000000 0.0000000 3.6044069 6 Nd 4.2122123 0.0000000 0.0000000 0.0000000 4.2122123 0.0000000 0.0000000 0.0000000 3.6044069 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) 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 ... [ 12 12 7 ] 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: 0.87, Number of G-points: 303, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/112) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 112 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 3.263 ( 0.000 -0.000 0.000) 0.000 3.263 ( 0.000 -0.000 0.000) 0.000 3.654 ( -0.000 0.000 0.000) 0.000 3.654 ( 0.000 0.000 -0.000) 0.000 4.922 ( 0.000 0.000 -0.000) 0.000 5.372 ( 0.000 -0.000 0.000) 0.000 5.372 ( -0.000 0.000 0.000) 0.000 5.659 ( 0.000 0.000 -0.000) 0.000 6.437 ( 0.000 0.000 -0.000) 0.000 10.695 ( 0.000 -0.000 0.000) 0.000 10.695 ( 0.000 0.000 0.000) 0.000 11.079 ( 0.000 0.000 0.000) 0.000 14.415 ( 0.000 0.000 0.000) 0.000 14.486 ( 0.000 0.000 -0.000) 0.000 14.486 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/112) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.453 ( 23.420 0.000 0.000) 23.420 0.655 ( 31.047 0.000 0.000) 31.047 1.043 ( 48.942 0.000 0.000) 48.942 3.310 ( 4.452 0.000 0.000) 4.452 3.643 ( -1.042 0.000 0.000) 1.042 3.836 ( 16.586 0.000 0.000) 16.586 4.233 ( -3.744 0.000 0.000) 3.744 4.861 ( -5.323 0.000 0.000) 5.323 5.339 ( -3.212 0.000 0.000) 3.212 5.417 ( 3.793 0.000 0.000) 3.793 5.637 ( -2.236 0.000 0.000) 2.236 6.419 ( -1.612 0.000 0.000) 1.612 10.774 ( 7.490 0.000 0.000) 7.490 11.066 ( -1.214 0.000 0.000) 1.214 14.046 ( -21.686 0.000 0.000) 21.686 14.435 ( -4.958 0.000 0.000) 4.958 14.756 ( 12.147 0.000 0.000) 12.147 15.173 ( -0.592 0.000 0.000) 0.592 ======================= Grid point 2 (3/112) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.980 ( 27.122 0.000 0.000) 27.122 1.281 ( 29.009 0.000 0.000) 29.009 2.003 ( 42.550 0.000 0.000) 42.550 3.441 ( 7.928 0.000 0.000) 7.928 3.610 ( -2.225 0.000 0.000) 2.225 4.141 ( -4.470 0.000 0.000) 4.470 4.283 ( 24.869 0.000 0.000) 24.869 4.723 ( -7.597 0.000 0.000) 7.597 5.240 ( -6.265 0.000 0.000) 6.265 5.510 ( 4.882 0.000 0.000) 4.882 5.564 ( -4.580 0.000 0.000) 4.580 6.376 ( -2.390 0.000 0.000) 2.390 11.001 ( 14.235 0.000 0.000) 14.235 11.036 ( -1.406 0.000 0.000) 1.406 13.551 ( -25.638 0.000 0.000) 25.638 14.281 ( -9.788 0.000 0.000) 9.788 14.962 ( 7.701 0.000 0.000) 7.701 15.153 ( -1.410 0.000 0.000) 1.410 ======================= Grid point 3 (4/112) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.564 ( 28.694 0.000 0.000) 28.694 1.853 ( 25.936 0.000 0.000) 25.936 2.770 ( 30.403 0.000 0.000) 30.403 3.549 ( -3.736 0.000 0.000) 3.736 3.631 ( 10.110 0.000 0.000) 10.110 4.066 ( -2.682 0.000 0.000) 2.682 4.554 ( -8.544 0.000 0.000) 8.544 4.810 ( 24.537 0.000 0.000) 24.537 5.081 ( -8.978 0.000 0.000) 8.978 5.470 ( -3.580 0.000 0.000) 3.580 5.617 ( 5.472 0.000 0.000) 5.472 6.321 ( -3.010 0.000 0.000) 3.010 11.020 ( 0.267 0.000 0.000) 0.267 11.355 ( 19.555 0.000 0.000) 19.555 12.995 ( -27.515 0.000 0.000) 27.515 14.030 ( -14.336 0.000 0.000) 14.336 15.077 ( 3.524 0.000 0.000) 3.524 15.116 ( -2.038 0.000 0.000) 2.038 ======================= Grid point 4 (5/112) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.157 ( 28.002 0.000 0.000) 28.002 2.353 ( 22.020 0.000 0.000) 22.020 3.243 ( 15.229 0.000 0.000) 15.229 3.451 ( -5.832 0.000 0.000) 5.832 3.855 ( 11.378 0.000 0.000) 11.378 4.008 ( -3.680 0.000 0.000) 3.680 4.370 ( -9.096 0.000 0.000) 9.096 4.871 ( -11.125 0.000 0.000) 11.125 5.256 ( 17.441 0.000 0.000) 17.441 5.456 ( 2.680 0.000 0.000) 2.680 5.746 ( 7.273 0.000 0.000) 7.273 6.250 ( -3.833 0.000 0.000) 3.833 11.063 ( 4.237 0.000 0.000) 4.237 11.800 ( 22.967 0.000 0.000) 22.967 12.428 ( -26.612 0.000 0.000) 26.612 13.689 ( -18.386 0.000 0.000) 18.386 15.075 ( -1.726 0.000 0.000) 1.726 15.114 ( 0.158 0.000 0.000) 0.158 ======================= Grid point 5 (6/112) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.712 ( 25.026 0.000 0.000) 25.026 2.763 ( 17.462 0.000 0.000) 17.462 3.300 ( -8.811 0.000 0.000) 8.811 3.398 ( -1.528 0.000 0.000) 1.528 3.931 ( -1.468 0.000 0.000) 1.468 4.101 ( 12.250 0.000 0.000) 12.250 4.179 ( -9.147 0.000 0.000) 9.147 4.625 ( -12.436 0.000 0.000) 12.436 5.515 ( 7.785 0.000 0.000) 7.785 5.551 ( 4.830 0.000 0.000) 4.830 5.915 ( 8.323 0.000 0.000) 8.323 6.164 ( -4.376 0.000 0.000) 4.376 11.210 ( 10.198 0.000 0.000) 10.198 11.909 ( -22.872 0.000 0.000) 22.872 12.295 ( 24.316 0.000 0.000) 24.316 13.271 ( -21.649 0.000 0.000) 21.649 15.052 ( -0.314 0.000 0.000) 0.314 15.096 ( -1.561 0.000 0.000) 1.561 ======================= Grid point 6 (7/112) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.077 ( -12.807 0.000 0.000) 12.807 3.077 ( 12.807 0.000 0.000) 12.807 3.171 ( -18.272 0.000 0.000) 18.272 3.171 ( 18.272 0.000 0.000) 18.272 4.003 ( -7.211 0.000 0.000) 7.211 4.003 ( 7.211 0.000 0.000) 7.211 4.361 ( -12.743 0.000 0.000) 12.743 4.361 ( 12.743 0.000 0.000) 12.743 5.601 ( -0.661 0.000 0.000) 0.661 5.601 ( 0.661 0.000 0.000) 0.661 6.063 ( -5.695 0.000 0.000) 5.695 6.063 ( 5.695 0.000 0.000) 5.695 11.493 ( -16.956 0.000 0.000) 16.956 11.493 ( 16.956 0.000 0.000) 16.956 12.797 ( -23.760 0.000 0.000) 23.760 12.797 ( 23.760 0.000 0.000) 23.760 15.063 ( -1.261 0.000 0.000) 1.261 15.063 ( 1.261 0.000 0.000) 1.261 ======================= Grid point 14 (8/112) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.644 ( 16.807 16.807 0.000) 23.768 0.846 ( 20.111 20.111 0.000) 28.441 1.490 ( 33.432 33.432 0.000) 47.280 3.208 ( -2.435 -2.435 0.000) 3.444 3.789 ( 5.751 5.751 0.000) 8.134 3.857 ( 9.320 9.320 0.000) 13.180 4.342 ( 3.049 3.049 0.000) 4.312 4.786 ( -6.527 -6.527 0.000) 9.231 5.376 ( 0.258 0.258 0.000) 0.365 5.405 ( 1.529 1.529 0.000) 2.162 5.616 ( -2.032 -2.032 0.000) 2.874 6.407 ( -1.047 -1.047 0.000) 1.481 10.619 ( -3.063 -3.063 0.000) 4.331 11.065 ( -1.208 -1.208 0.000) 1.709 13.879 ( -15.671 -15.671 0.000) 22.162 14.279 ( -9.989 -9.989 0.000) 14.127 14.925 ( 11.058 11.058 0.000) 15.638 15.308 ( 5.998 5.998 0.000) 8.483 ======================= Grid point 15 (9/112) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.086 ( 24.632 10.323 0.000) 26.708 1.362 ( 26.958 8.985 0.000) 28.416 2.228 ( 35.291 19.280 0.000) 40.214 3.244 ( 4.760 -11.830 0.000) 12.752 3.770 ( -2.745 14.135 0.000) 14.399 4.276 ( 24.587 -0.308 0.000) 24.589 4.336 ( -2.130 11.544 0.000) 11.739 4.618 ( -9.222 -8.919 0.000) 12.829 5.309 ( -4.911 5.345 0.000) 7.259 5.497 ( 5.220 -1.098 0.000) 5.334 5.552 ( -3.930 -1.074 0.000) 4.074 6.378 ( -1.737 0.173 0.000) 1.746 10.720 ( 11.080 -17.877 0.000) 21.032 11.027 ( -1.961 -2.505 0.000) 3.181 13.450 ( -24.269 -9.931 0.000) 26.222 14.055 ( -12.169 -17.588 0.000) 21.387 15.134 ( 8.582 12.680 0.000) 15.311 15.371 ( 0.891 15.690 0.000) 15.715 ======================= Grid point 16 (10/112) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.633 ( 27.347 6.833 0.000) 28.187 1.914 ( 25.619 6.042 0.000) 26.322 2.885 ( 26.540 10.356 0.000) 28.489 3.378 ( 7.800 -16.054 0.000) 17.849 3.694 ( -4.606 12.971 0.000) 13.764 4.294 ( -1.504 13.718 0.000) 13.800 4.414 ( -10.204 -11.384 0.000) 15.288 4.798 ( 24.306 -0.888 0.000) 24.322 5.183 ( -7.093 7.719 0.000) 10.483 5.476 ( -2.516 0.793 0.000) 2.638 5.609 ( 5.620 -0.666 0.000) 5.660 6.333 ( -2.692 1.120 0.000) 2.915 10.974 ( 3.367 -5.986 0.000) 6.868 11.056 ( 14.509 -21.963 0.000) 26.323 12.910 ( -27.044 -8.208 0.000) 28.262 13.761 ( -16.235 -22.033 0.000) 27.368 15.274 ( 4.927 15.250 0.000) 16.026 15.368 ( -0.873 20.125 0.000) 20.144 ======================= Grid point 17 (11/112) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.201 ( 26.907 4.476 0.000) 27.276 2.411 ( 22.003 5.493 0.000) 22.678 3.295 ( 13.196 3.812 0.000) 13.736 3.547 ( 7.010 -16.174 0.000) 17.628 3.576 ( -6.815 11.181 0.000) 13.094 4.199 ( -10.406 -13.235 0.000) 16.836 4.280 ( 0.661 13.853 0.000) 13.868 5.002 ( -8.999 9.456 0.000) 13.054 5.252 ( 17.242 -0.146 0.000) 17.243 5.479 ( 2.992 2.290 0.000) 3.768 5.740 ( 7.256 -0.556 0.000) 7.277 6.264 ( -3.901 1.355 0.000) 4.130 11.016 ( 3.697 -4.457 0.000) 5.791 11.468 ( 22.111 -27.622 0.000) 35.382 12.350 ( -26.277 -7.424 0.000) 27.305 13.383 ( -20.016 -25.457 0.000) 32.383 15.341 ( 1.640 18.066 0.000) 18.140 15.346 ( -1.052 22.280 0.000) 22.304 ======================= Grid point 18 (12/112) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.732 ( 23.590 2.198 0.000) 23.692 2.821 ( 17.272 5.264 0.000) 18.056 3.409 ( -9.297 9.431 0.000) 13.243 3.442 ( -1.691 4.072 0.000) 4.410 3.631 ( 4.140 -17.890 0.000) 18.363 3.986 ( -10.071 -14.071 0.000) 17.304 4.359 ( 7.310 14.108 0.000) 15.890 4.791 ( -10.959 11.792 0.000) 16.098 5.515 ( 8.078 0.039 0.000) 8.078 5.569 ( 4.235 1.783 0.000) 4.595 5.910 ( 8.496 -0.485 0.000) 8.510 6.174 ( -4.731 0.943 0.000) 4.824 11.154 ( 9.790 -5.473 0.000) 11.216 11.838 ( -22.560 -6.783 0.000) 23.558 11.949 ( 23.875 -29.073 0.000) 37.620 12.937 ( -22.715 -28.028 0.000) 36.077 15.332 ( -0.196 23.043 0.000) 23.044 15.351 ( -0.370 20.654 0.000) 20.657 ======================= Grid point 19 (13/112) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.084 ( -0.642 1.419 0.000) 1.558 3.084 ( 0.642 1.419 0.000) 1.558 3.261 ( -5.219 7.057 0.000) 8.778 3.261 ( 5.219 7.057 0.000) 8.778 3.785 ( -9.137 -14.633 0.000) 17.252 3.785 ( 9.137 -14.633 0.000) 17.252 4.559 ( -11.046 13.169 0.000) 17.189 4.559 ( 11.046 13.169 0.000) 17.189 5.607 ( -1.112 0.707 0.000) 1.318 5.607 ( 1.112 0.707 0.000) 1.318 6.064 ( -6.144 0.137 0.000) 6.145 6.064 ( 6.144 0.137 0.000) 6.145 11.428 ( -16.640 -6.173 0.000) 17.748 11.428 ( 16.640 -6.173 0.000) 17.748 12.449 ( -24.018 -29.299 0.000) 37.885 12.449 ( 24.018 -29.299 0.000) 37.886 15.338 ( -0.680 22.461 0.000) 22.471 15.338 ( 0.680 22.461 0.000) 22.471 ======================= Grid point 28 (14/112) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.399 ( 19.187 19.187 0.000) 27.135 1.663 ( 19.153 19.153 0.000) 27.087 2.700 ( 24.228 24.228 0.000) 34.264 3.083 ( -3.373 -3.373 0.000) 4.771 4.044 ( 5.444 5.444 0.000) 7.699 4.367 ( 14.314 14.314 0.000) 20.244 4.396 ( -11.791 -11.791 0.000) 16.674 4.491 ( 3.387 3.387 0.000) 4.790 5.395 ( 0.606 0.606 0.000) 0.857 5.493 ( 2.622 2.622 0.000) 3.708 5.525 ( -1.389 -1.389 0.000) 1.965 6.379 ( -0.239 -0.239 0.000) 0.338 10.480 ( -3.585 -3.585 0.000) 5.070 10.957 ( -3.779 -3.779 0.000) 5.345 13.136 ( -19.968 -19.968 0.000) 28.239 13.657 ( -19.809 -19.809 0.000) 28.014 15.395 ( 11.665 11.665 0.000) 16.497 15.647 ( 9.879 9.879 0.000) 13.971 ======================= Grid point 29 (15/112) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.851 ( 23.521 13.975 0.000) 27.359 2.110 ( 22.750 12.763 0.000) 26.085 3.070 ( 3.426 -6.919 0.000) 7.720 3.184 ( 19.160 11.481 0.000) 22.337 4.004 ( -6.287 12.880 0.000) 14.332 4.149 ( -11.461 -12.175 0.000) 16.721 4.512 ( -0.317 6.916 0.000) 6.923 4.801 ( 22.897 2.559 0.000) 23.039 5.340 ( -4.432 6.648 0.000) 7.990 5.509 ( 0.336 2.385 0.000) 2.408 5.594 ( 5.780 -0.503 0.000) 5.802 6.360 ( -1.867 1.133 0.000) 2.184 10.554 ( 9.518 -19.325 0.000) 21.541 10.892 ( -1.799 -5.151 0.000) 5.456 12.654 ( -25.352 -16.319 0.000) 30.150 13.234 ( -21.258 -27.157 0.000) 34.488 15.604 ( 8.331 15.340 0.000) 17.456 15.788 ( 4.172 18.095 0.000) 18.570 ======================= Grid point 30 (16/112) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 296 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.348 ( 23.682 9.564 0.000) 25.540 2.573 ( 21.138 9.885 0.000) 23.335 3.158 ( 5.186 -13.793 0.000) 14.735 3.494 ( 9.071 7.799 0.000) 11.963 3.815 ( -11.162 1.615 0.000) 11.278 3.940 ( -8.901 -2.392 0.000) 9.217 4.520 ( 2.160 9.425 0.000) 9.670 5.174 ( 1.745 5.707 0.000) 5.968 5.282 ( 8.889 4.289 0.000) 9.870 5.550 ( 3.417 4.332 0.000) 5.517 5.727 ( 7.221 -0.635 0.000) 7.249 6.298 ( -3.992 1.640 0.000) 4.316 10.802 ( 10.556 -25.041 0.000) 27.175 10.933 ( 9.148 -11.246 0.000) 14.497 12.121 ( -25.260 -14.564 0.000) 29.158 12.767 ( -23.612 -31.883 0.000) 39.674 15.741 ( 4.946 18.963 0.000) 19.597 15.841 ( 1.302 22.909 0.000) 22.946 ======================= Grid point 31 (17/112) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.810 ( 20.177 5.188 0.000) 20.833 2.967 ( 16.332 8.409 0.000) 18.370 3.268 ( 4.330 -16.413 0.000) 16.975 3.557 ( -1.301 6.589 0.000) 6.716 3.572 ( -11.881 -2.689 0.000) 12.181 3.757 ( -8.802 0.852 0.000) 8.843 4.627 ( 8.016 11.848 0.000) 14.305 5.034 ( -9.211 11.069 0.000) 14.400 5.524 ( 8.633 1.108 0.000) 8.704 5.624 ( 2.784 3.449 0.000) 4.432 5.898 ( 8.854 -0.594 0.000) 8.874 6.198 ( -5.554 1.177 0.000) 5.677 10.972 ( 9.416 -13.371 0.000) 16.354 11.285 ( 20.946 -30.160 0.000) 36.720 11.629 ( -21.694 -13.372 0.000) 25.484 12.262 ( -24.747 -34.561 0.000) 42.507 15.815 ( 2.342 22.139 0.000) 22.263 15.853 ( 0.064 24.777 0.000) 24.777 ======================= Grid point 32 (18/112) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.136 ( -7.676 2.405 0.000) 8.044 3.136 ( 7.676 2.405 0.000) 8.044 3.336 ( -9.059 -4.935 0.000) 10.316 3.336 ( 9.059 -4.935 0.000) 10.316 3.590 ( -6.232 2.020 0.000) 6.551 3.590 ( 6.232 2.020 0.000) 6.551 4.826 ( -10.368 12.253 0.000) 16.051 4.826 ( 10.368 12.253 0.000) 16.051 5.634 ( -2.220 1.943 0.000) 2.950 5.634 ( 2.220 1.943 0.000) 2.950 6.068 ( -7.155 0.142 0.000) 7.156 6.068 ( 7.155 0.142 0.000) 7.156 11.235 ( -15.950 -12.651 0.000) 20.358 11.235 ( 15.950 -12.651 0.000) 20.358 11.754 ( -23.843 -34.543 0.000) 41.972 11.754 ( 23.843 -34.543 0.000) 41.972 15.846 ( -0.809 24.307 0.000) 24.321 15.846 ( 0.809 24.307 0.000) 24.321 ======================= Grid point 42 (19/112) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.194 ( 18.343 18.343 0.000) 25.941 2.432 ( 17.748 17.748 0.000) 25.100 2.937 ( -3.640 -3.640 0.000) 5.147 3.472 ( 12.594 12.594 0.000) 17.810 3.844 ( -13.495 -13.495 0.000) 19.085 4.195 ( 1.016 1.016 0.000) 1.436 4.606 ( 3.298 3.298 0.000) 4.664 4.972 ( 14.010 14.010 0.000) 19.813 5.427 ( 0.989 0.989 0.000) 1.399 5.572 ( 3.517 3.517 0.000) 4.974 5.613 ( 3.055 3.055 0.000) 4.320 6.366 ( -0.786 -0.786 0.000) 1.112 10.296 ( -5.445 -5.445 0.000) 7.700 10.797 ( -3.431 -3.431 0.000) 4.852 12.244 ( -22.562 -22.562 0.000) 31.907 12.667 ( -27.109 -27.109 0.000) 38.338 15.890 ( 11.977 11.977 0.000) 16.938 16.087 ( 10.751 10.751 0.000) 15.205 ======================= Grid point 43 (20/112) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.583 ( 18.283 12.326 0.000) 22.050 2.816 ( 18.007 13.060 0.000) 22.244 2.916 ( 1.585 -8.616 0.000) 8.760 3.582 ( -11.320 -12.500 0.000) 16.864 3.659 ( 4.936 6.985 0.000) 8.553 4.113 ( -7.367 6.717 0.000) 9.970 4.695 ( 5.993 8.044 0.000) 10.031 5.283 ( 11.392 6.869 0.000) 13.303 5.404 ( -0.295 5.814 0.000) 5.822 5.649 ( 3.700 4.973 0.000) 6.198 5.719 ( 6.750 0.078 0.000) 6.750 6.319 ( -3.779 0.029 0.000) 3.779 10.310 ( 6.114 -18.432 0.000) 19.420 10.771 ( 1.314 -6.792 0.000) 6.918 11.754 ( -23.649 -20.311 0.000) 31.174 12.108 ( -26.736 -30.891 0.000) 40.854 16.099 ( 8.179 15.187 0.000) 17.249 16.247 ( 5.000 15.818 0.000) 16.590 ======================= Grid point 44 (21/112) ======================= q-point: ( 0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.911 ( 11.967 2.689 0.000) 12.265 2.959 ( 3.333 -12.303 0.000) 12.746 3.171 ( 13.893 10.479 0.000) 17.402 3.392 ( -6.244 -6.343 0.000) 8.901 3.692 ( -0.489 5.876 0.000) 5.897 3.927 ( -9.958 8.167 0.000) 12.879 4.860 ( 9.520 10.795 0.000) 14.393 5.248 ( -7.232 9.610 0.000) 12.027 5.570 ( 8.468 3.335 0.000) 9.101 5.708 ( 1.416 4.473 0.000) 4.692 5.887 ( 9.025 -0.431 0.000) 9.036 6.214 ( -6.185 0.115 0.000) 6.186 10.527 ( 14.262 -24.618 0.000) 28.451 10.867 ( 8.229 -13.229 0.000) 15.580 11.287 ( -21.048 -19.246 0.000) 28.521 11.569 ( -24.547 -31.046 0.000) 39.577 16.232 ( 4.761 17.637 0.000) 18.268 16.308 ( 1.128 18.482 0.000) 18.517 ======================= Grid point 45 (22/112) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.019 ( -1.064 -11.728 0.000) 11.776 3.019 ( 1.064 -11.728 0.000) 11.776 3.336 ( -1.719 6.860 0.000) 7.072 3.336 ( 1.719 6.860 0.000) 7.072 3.736 ( -6.711 7.787 0.000) 10.279 3.736 ( 6.711 7.787 0.000) 10.279 5.067 ( -9.797 10.981 0.000) 14.716 5.067 ( 9.798 10.981 0.000) 14.716 5.690 ( -3.283 3.466 0.000) 4.774 5.690 ( 3.283 3.466 0.000) 4.774 6.067 ( -7.939 -0.277 0.000) 7.944 6.067 ( 7.939 -0.277 0.000) 7.944 10.876 ( -18.668 -22.330 0.000) 29.105 10.876 ( 18.668 -22.330 0.000) 29.105 11.127 ( -17.115 -23.754 0.000) 29.278 11.127 ( 17.115 -23.754 0.000) 29.278 16.300 ( -1.820 18.917 0.000) 19.004 16.300 ( 1.820 18.917 0.000) 19.004 ======================= Grid point 56 (23/112) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.783 ( -3.626 -3.626 0.000) 5.129 2.811 ( 7.921 7.921 0.000) 11.202 3.120 ( 14.943 14.943 0.000) 21.133 3.387 ( -4.845 -4.845 0.000) 6.852 3.761 ( 2.688 2.688 0.000) 3.802 4.148 ( -2.864 -2.864 0.000) 4.050 4.874 ( 9.429 9.429 0.000) 13.334 5.465 ( 8.804 8.804 0.000) 12.451 5.486 ( 1.957 1.957 0.000) 2.767 5.745 ( 3.957 3.957 0.000) 5.596 5.752 ( 3.990 3.990 0.000) 5.643 6.289 ( -3.052 -3.052 0.000) 4.316 10.071 ( -4.442 -4.442 0.000) 6.282 10.654 ( -4.033 -4.033 0.000) 5.704 11.308 ( -21.719 -21.719 0.000) 30.716 11.498 ( -27.706 -27.706 0.000) 39.182 16.367 ( 10.601 10.601 0.000) 14.992 16.498 ( 8.608 8.608 0.000) 12.173 ======================= Grid point 57 (24/112) ======================= q-point: ( 0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.752 ( 0.454 -7.425 0.000) 7.439 2.859 ( -2.292 -6.433 0.000) 6.829 3.406 ( 11.321 11.685 0.000) 16.270 3.413 ( 5.684 6.823 0.000) 8.880 3.786 ( 0.690 3.015 0.000) 3.093 4.029 ( -7.798 1.529 0.000) 7.946 5.082 ( 10.295 10.656 0.000) 14.817 5.437 ( -5.171 8.668 0.000) 10.093 5.646 ( 7.306 3.050 0.000) 7.917 5.798 ( 0.776 3.839 0.000) 3.917 5.889 ( 8.176 1.122 0.000) 8.252 6.195 ( -5.849 -2.079 0.000) 6.207 10.120 ( 8.824 -13.326 0.000) 15.983 10.620 ( 1.086 -10.751 0.000) 10.806 10.862 ( -22.180 -20.120 0.000) 29.946 10.992 ( -19.097 -24.939 0.000) 31.411 16.540 ( 6.153 11.995 0.000) 13.481 16.615 ( 2.830 11.116 0.000) 11.471 ======================= Grid point 58 (25/112) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.792 ( -3.103 -9.319 0.000) 9.822 2.792 ( 3.103 -9.319 0.000) 9.822 3.514 ( -1.670 9.386 0.000) 9.533 3.514 ( 1.670 9.386 0.000) 9.533 3.859 ( -7.203 3.768 0.000) 8.130 3.859 ( 7.203 3.768 0.000) 8.130 5.286 ( -8.945 10.271 0.000) 13.620 5.286 ( 8.945 10.271 0.000) 13.620 5.766 ( -3.911 3.187 0.000) 5.045 5.766 ( 3.911 3.187 0.000) 5.045 6.055 ( -7.476 -0.793 0.000) 7.518 6.055 ( 7.476 -0.793 0.000) 7.518 10.416 ( -18.970 -18.880 0.000) 26.764 10.416 ( 18.970 -18.880 0.000) 26.764 10.715 ( -8.451 -17.754 0.000) 19.663 10.715 ( 8.451 -17.754 0.000) 19.663 16.624 ( -1.850 12.221 0.000) 12.361 16.624 ( 1.850 12.221 0.000) 12.361 ======================= Grid point 70 (26/112) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.650 ( -2.498 -2.498 0.000) 3.533 2.724 ( -5.605 -5.605 0.000) 7.926 3.580 ( 7.842 7.842 0.000) 11.090 3.632 ( 9.043 9.043 0.000) 12.789 3.821 ( 0.929 0.929 0.000) 1.314 4.001 ( -3.789 -3.789 0.000) 5.358 5.301 ( 10.199 10.199 0.000) 14.423 5.586 ( 2.561 2.561 0.000) 3.622 5.670 ( 2.058 2.058 0.000) 2.910 5.845 ( 0.069 0.069 0.000) 0.098 5.952 ( 4.571 4.571 0.000) 6.465 6.130 ( -3.821 -3.821 0.000) 5.404 9.992 ( 1.005 1.005 0.000) 1.421 10.436 ( -6.381 -6.381 0.000) 9.024 10.507 ( -18.208 -18.208 0.000) 25.750 10.525 ( -14.651 -14.651 0.000) 20.719 16.732 ( 6.471 6.471 0.000) 9.151 16.776 ( 4.566 4.566 0.000) 6.457 ======================= Grid point 71 (27/112) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.644 ( -1.883 -4.773 0.000) 5.130 2.644 ( 1.883 -4.773 0.000) 5.130 3.701 ( -2.852 8.042 0.000) 8.533 3.701 ( 2.852 8.042 0.000) 8.533 3.891 ( -5.996 -0.629 0.000) 6.029 3.891 ( 5.996 -0.629 0.000) 6.029 5.494 ( -7.962 9.562 0.000) 12.443 5.494 ( 7.962 9.562 0.000) 12.443 5.786 ( -5.494 -1.955 0.000) 5.831 5.786 ( 5.494 -1.955 0.000) 5.831 6.047 ( -4.220 0.274 0.000) 4.229 6.047 ( 4.220 0.274 0.000) 4.229 10.147 ( -13.324 -6.684 0.000) 14.907 10.147 ( 13.324 -6.684 0.000) 14.907 10.381 ( -1.656 -13.783 0.000) 13.882 10.381 ( 1.656 -13.783 0.000) 13.882 16.811 ( -1.116 5.873 0.000) 5.978 16.811 ( 1.116 5.873 0.000) 5.978 ======================= Grid point 90 (28/112) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.595 ( 0.000 0.000 0.000) 0.000 2.595 ( 0.000 0.000 0.000) 0.000 3.827 ( 0.000 0.000 0.000) 0.000 3.827 ( 0.000 0.000 0.000) 0.000 3.844 ( -0.000 -0.000 0.000) 0.000 3.844 ( 0.000 0.000 0.000) 0.000 5.651 ( 0.000 0.000 0.000) 0.000 5.651 ( 0.000 0.000 0.000) 0.000 5.707 ( -0.000 -0.000 0.000) 0.000 5.707 ( 0.000 0.000 0.000) 0.000 6.054 ( 0.000 0.000 0.000) 0.000 6.054 ( 0.000 0.000 0.000) 0.000 10.110 ( 0.000 0.000 0.000) 0.000 10.110 ( 0.000 0.000 0.000) 0.000 10.201 ( 0.000 0.000 0.000) 0.000 10.201 ( 0.000 0.000 0.000) 0.000 16.871 ( 0.000 0.000 0.000) 0.000 16.871 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 169 (29/112) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.493 ( 0.000 0.000 22.112) 22.112 0.493 ( 0.000 0.000 22.112) 22.112 0.913 ( 0.000 0.000 41.762) 41.762 3.198 ( -0.000 0.000 -5.502) 5.502 3.198 ( -0.000 -0.000 -5.502) 5.502 3.690 ( 0.000 0.000 2.763) 2.763 3.690 ( -0.000 0.000 2.763) 2.763 5.368 ( 0.000 0.000 -0.357) 0.357 5.368 ( 0.000 0.000 -0.357) 0.357 5.473 ( 0.000 0.000 -16.001) 16.001 6.415 ( -0.000 0.000 -1.463) 1.463 6.877 ( 0.000 0.000 7.296) 7.296 10.694 ( -0.000 0.000 -0.105) 0.105 10.694 ( 0.000 0.000 -0.105) 0.105 11.081 ( 0.000 0.000 0.135) 0.135 14.483 ( -0.000 -0.000 -0.307) 0.307 14.483 ( 0.000 0.000 -0.307) 0.307 16.376 ( 0.000 0.000 0.295) 0.295 ======================= Grid point 170 (30/112) ======================= q-point: ( 0.08 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( 13.036 0.000 19.086) 23.113 0.819 ( 24.733 0.000 13.250) 28.059 1.334 ( 35.675 0.000 22.824) 42.352 3.244 ( 4.322 0.000 -5.523) 7.014 3.489 ( 15.604 0.000 -23.658) 28.341 3.680 ( -0.866 0.000 2.825) 2.955 3.918 ( 18.348 0.000 -0.287) 18.351 5.121 ( -19.524 0.000 -2.765) 19.719 5.335 ( -3.210 0.000 -0.355) 3.230 5.466 ( -0.901 0.000 -5.271) 5.347 6.092 ( -22.094 0.000 33.392) 40.040 6.419 ( -2.424 0.000 0.640) 2.507 10.772 ( 7.472 0.000 -0.122) 7.473 11.067 ( -1.157 0.000 0.073) 1.159 12.574 ( 82.336 0.000 -67.562) 106.507 14.431 ( -4.953 0.000 -0.303) 4.963 14.444 ( -2.809 0.000 -2.176) 3.553 15.914 ( -29.762 0.000 16.522) 34.040 ======================= Grid point 171 (31/112) ======================= q-point: ( 0.17 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.047 ( 21.162 0.000 7.755) 22.538 1.369 ( 26.908 0.000 7.691) 27.986 2.136 ( 38.210 0.000 10.472) 39.619 3.367 ( 7.169 0.000 -5.623) 9.111 3.656 ( -1.338 0.000 3.084) 3.362 3.716 ( 6.392 0.000 -24.376) 25.200 4.349 ( 22.199 0.000 0.749) 22.211 4.772 ( -12.470 0.000 0.017) 12.470 5.236 ( -6.267 0.000 -0.354) 6.277 5.437 ( -1.749 0.000 -3.568) 3.973 5.877 ( -4.052 0.000 20.676) 21.069 6.371 ( -2.510 0.000 -0.437) 2.548 10.999 ( 14.209 0.000 -0.163) 14.210 11.038 ( -1.374 0.000 0.159) 1.383 13.368 ( 0.760 0.000 -16.559) 16.577 14.278 ( -9.782 0.000 -0.293) 9.786 14.497 ( 10.521 0.000 -21.125) 23.600 15.451 ( -14.276 0.000 11.031) 18.041 ======================= Grid point 172 (32/112) ======================= q-point: ( 0.25 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( 25.873 0.000 -0.469) 25.877 1.910 ( 24.793 0.000 5.024) 25.297 2.836 ( 27.710 0.000 4.728) 28.111 3.493 ( 2.357 0.000 -4.099) 4.728 3.662 ( 4.262 0.000 1.912) 4.671 3.793 ( 1.907 0.000 -20.250) 20.340 4.501 ( -8.407 0.000 -5.476) 10.033 4.879 ( 21.443 0.000 4.951) 22.007 5.077 ( -8.997 0.000 -0.370) 9.005 5.416 ( 0.739 0.000 -1.171) 1.384 5.843 ( 0.320 0.000 14.644) 14.648 6.313 ( -3.114 0.000 -0.649) 3.181 11.022 ( 0.238 0.000 0.160) 0.287 11.353 ( 19.531 0.000 -0.211) 19.532 13.034 ( -25.234 0.000 3.736) 25.509 14.027 ( -14.330 0.000 -0.281) 14.332 14.743 ( 10.002 0.000 -21.033) 23.290 15.262 ( -5.546 0.000 4.789) 7.327 ======================= Grid point 173 (33/112) ======================= q-point: ( 0.33 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.095 ( 26.666 0.000 -4.616) 27.062 2.390 ( 21.218 0.000 3.290) 21.472 3.255 ( 12.630 0.000 0.147) 12.631 3.448 ( -5.058 0.000 -0.281) 5.066 3.806 ( -0.701 0.000 -16.325) 16.340 3.840 ( 10.976 0.000 -1.317) 11.055 4.313 ( -9.427 0.000 -5.103) 10.720 4.866 ( -11.183 0.000 -0.436) 11.191 5.268 ( 14.709 0.000 1.349) 14.770 5.512 ( 8.426 0.000 5.628) 10.132 5.884 ( 3.657 0.000 10.025) 10.672 6.242 ( -3.597 0.000 -0.625) 3.651 11.064 ( 4.196 0.000 0.077) 4.197 11.798 ( 22.952 0.000 -0.247) 22.954 12.470 ( -27.502 0.000 3.840) 27.769 13.686 ( -18.383 0.000 -0.271) 18.385 14.890 ( 4.667 0.000 -12.807) 13.631 15.173 ( -3.616 0.000 1.820) 4.048 ======================= Grid point 174 (34/112) ======================= q-point: ( 0.42 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.631 ( 24.482 0.000 -6.519) 25.335 2.786 ( 16.885 0.000 2.019) 17.005 3.307 ( -8.518 0.000 0.569) 8.537 3.348 ( -4.679 0.000 -5.081) 6.907 3.801 ( 2.344 0.000 -10.535) 10.792 4.085 ( 12.443 0.000 -1.356) 12.517 4.112 ( -9.737 0.000 -6.064) 11.471 4.618 ( -12.568 0.000 -0.604) 12.582 5.516 ( 9.749 0.000 2.485) 10.061 5.668 ( 4.211 0.000 8.275) 9.285 5.991 ( 5.990 0.000 5.710) 8.275 6.169 ( -3.316 0.000 0.368) 3.336 11.212 ( 10.320 0.000 0.122) 10.320 11.931 ( -23.778 0.000 1.955) 23.858 12.292 ( 24.311 0.000 -0.265) 24.312 13.268 ( -21.649 0.000 -0.268) 21.650 14.963 ( 2.941 0.000 -6.918) 7.517 15.099 ( -3.603 0.000 -0.569) 3.648 ======================= Grid point 175 (35/112) ======================= q-point: (-0.50 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.087 ( -18.591 0.000 -7.168) 19.925 3.087 ( 18.591 0.000 -7.168) 19.925 3.090 ( -12.437 0.000 1.148) 12.489 3.090 ( 12.437 0.000 1.148) 12.489 3.922 ( -8.174 0.000 -7.201) 10.893 3.922 ( 8.174 0.000 -7.201) 10.893 4.351 ( -12.963 0.000 -0.934) 12.997 4.351 ( 12.963 0.000 -0.934) 12.997 5.665 ( -4.137 0.000 5.765) 7.096 5.665 ( 4.137 0.000 5.765) 7.096 6.098 ( -3.989 0.000 2.754) 4.847 6.098 ( 3.989 0.000 2.754) 4.847 11.500 ( -17.437 0.000 0.655) 17.450 11.500 ( 17.437 0.000 0.655) 17.450 12.794 ( -23.760 0.000 -0.268) 23.761 12.794 ( 23.760 0.000 -0.268) 23.761 15.026 ( -3.279 0.000 -3.199) 4.581 15.026 ( 3.279 0.000 -3.199) 4.581 ======================= Grid point 183 (36/112) ======================= q-point: ( 0.08 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( 10.182 10.182 15.917) 21.465 0.964 ( 16.971 16.971 9.884) 25.956 1.690 ( 28.516 28.516 15.942) 43.364 3.165 ( -1.644 -1.644 -3.764) 4.424 3.626 ( 8.559 8.559 -17.135) 20.979 3.878 ( 8.894 8.894 1.773) 12.702 3.986 ( 11.045 11.045 -7.601) 17.371 4.915 ( -14.401 -14.401 -1.091) 20.396 5.396 ( 1.305 1.305 -0.806) 2.013 5.421 ( -2.717 -2.717 -4.094) 5.615 5.965 ( -7.653 -7.653 27.824) 29.855 6.402 ( -1.307 -1.307 -0.354) 1.882 10.624 ( -2.843 -2.843 0.448) 4.045 11.064 ( -1.253 -1.253 -0.030) 1.772 13.218 ( 33.260 33.260 -46.376) 66.054 14.275 ( -10.024 -10.024 -0.390) 14.182 14.534 ( 5.891 5.891 -8.806) 12.123 15.727 ( -13.191 -13.191 13.796) 23.202 ======================= Grid point 184 (37/112) ======================= q-point: ( 0.17 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( 19.827 8.395 5.766) 22.290 1.432 ( 25.409 7.569 6.125) 27.210 2.345 ( 32.043 17.833 9.069) 37.775 3.205 ( 4.633 -9.951 -3.472) 11.513 3.716 ( 0.011 10.573 -7.742) 13.104 4.011 ( 5.379 16.552 -12.013) 21.147 4.355 ( 20.853 0.793 -0.182) 20.869 4.635 ( -10.963 -10.883 -0.303) 15.451 5.303 ( -6.026 3.390 -1.536) 7.083 5.430 ( -0.148 0.285 -2.678) 2.697 5.853 ( -3.138 -2.191 19.476) 19.848 6.368 ( -1.963 -0.246 -0.874) 2.162 10.724 ( 10.951 -17.418 0.386) 20.579 11.026 ( -2.004 -2.491 -0.070) 3.198 13.412 ( -12.131 -1.478 -3.501) 12.713 14.047 ( -11.872 -17.060 -0.814) 20.801 14.762 ( 14.505 19.827 -23.586) 34.056 15.513 ( -6.609 5.225 6.068) 10.383 ======================= Grid point 185 (38/112) ======================= q-point: ( 0.25 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.606 ( 24.991 6.345 -1.157) 25.810 1.961 ( 24.744 5.205 4.088) 25.614 2.943 ( 23.872 9.505 3.955) 25.998 3.333 ( 7.383 -14.264 -4.138) 16.586 3.673 ( -3.567 11.583 -2.750) 12.428 4.086 ( 2.037 15.144 -13.382) 20.312 4.384 ( -9.230 -9.052 -2.777) 13.222 4.864 ( 22.467 -0.860 3.736) 22.791 5.165 ( -7.317 6.029 -0.775) 9.512 5.426 ( 0.942 1.449 -1.385) 2.215 5.828 ( 0.549 -1.459 14.076) 14.162 6.319 ( -2.821 0.557 -1.220) 3.124 10.980 ( 2.582 -5.197 0.448) 5.820 11.051 ( 15.122 -22.521 -0.449) 27.130 12.967 ( -26.601 -7.230 5.222) 28.056 13.759 ( -16.095 -21.900 -0.190) 27.178 15.026 ( 9.834 22.186 -18.686) 30.628 15.429 ( -2.300 13.547 2.448) 13.957 ======================= Grid point 186 (39/112) ======================= q-point: ( 0.33 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.140 ( 25.749 4.566 -4.680) 26.566 2.442 ( 21.347 4.966 2.679) 22.080 3.300 ( 10.924 3.244 -0.404) 11.403 3.478 ( 4.111 -14.345 -6.480) 16.269 3.582 ( -4.332 11.104 0.355) 11.925 4.096 ( -2.595 0.201 -8.894) 9.267 4.227 ( -3.571 3.202 -2.938) 5.625 4.985 ( -9.512 9.031 -1.846) 13.246 5.275 ( 15.457 0.482 2.306) 15.635 5.516 ( 7.850 0.727 4.141) 8.905 5.872 ( 3.647 -1.190 9.560) 10.301 6.251 ( -3.623 0.813 -1.169) 3.893 11.017 ( 3.641 -4.523 0.036) 5.806 11.464 ( 22.052 -27.503 -0.303) 35.253 12.395 ( -27.358 -7.413 3.945) 28.618 13.381 ( -20.037 -25.371 -0.127) 32.329 15.172 ( 4.740 22.919 -11.654) 26.145 15.392 ( -1.677 17.652 0.888) 17.754 ======================= Grid point 187 (40/112) ======================= q-point: ( 0.42 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.652 ( 22.909 2.410 -6.347) 23.894 2.839 ( 16.656 4.810 1.340) 17.389 3.367 ( -6.703 3.742 -5.257) 9.304 3.431 ( -6.077 7.063 -0.257) 9.321 3.583 ( 5.174 -12.501 -3.774) 14.046 3.943 ( -9.656 -11.891 -3.664) 15.750 4.305 ( 8.707 13.594 -4.265) 16.698 4.766 ( -11.333 11.087 -2.217) 16.009 5.527 ( 9.476 0.989 2.631) 9.884 5.668 ( 4.334 0.174 7.438) 8.611 5.978 ( 6.122 -1.191 5.198) 8.119 6.174 ( -3.693 0.441 -0.106) 3.721 11.155 ( 9.918 -5.515 0.086) 11.348 11.855 ( -20.951 -8.093 1.498) 22.509 11.950 ( 21.354 -27.775 0.125) 35.035 12.935 ( -22.751 -27.977 -0.198) 36.060 15.246 ( 2.802 23.152 -6.607) 24.239 15.351 ( -2.264 20.457 -0.925) 20.603 ======================= Grid point 188 (41/112) ======================= q-point: (-0.50 0.08 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.030 ( -8.248 -0.222 -5.228) 9.768 3.030 ( 8.248 -0.222 -5.228) 9.768 3.245 ( -5.602 8.752 -0.747) 10.418 3.245 ( 5.602 8.752 -0.747) 10.418 3.744 ( -9.099 -12.238 -3.642) 15.678 3.744 ( 9.099 -12.238 -3.642) 15.678 4.524 ( -11.630 12.440 -2.935) 17.281 4.524 ( 11.630 12.440 -2.935) 17.281 5.669 ( -3.860 0.467 5.501) 6.736 5.669 ( 3.860 0.467 5.501) 6.736 6.093 ( -4.520 -0.493 2.219) 5.059 6.093 ( 4.520 -0.493 2.219) 5.059 11.435 ( -17.106 -6.211 0.617) 18.209 11.435 ( 17.106 -6.211 0.617) 18.209 12.446 ( -24.029 -29.264 -0.251) 37.866 12.446 ( 24.029 -29.264 -0.251) 37.866 15.300 ( -2.570 22.360 -3.274) 22.744 15.300 ( 2.570 22.360 -3.274) 22.744 ======================= Grid point 197 (42/112) ======================= q-point: ( 0.17 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.399 ( 17.072 17.072 1.319) 24.179 1.707 ( 18.177 18.177 3.845) 25.992 2.779 ( 22.004 22.004 5.674) 31.631 3.071 ( -2.664 -2.664 -1.042) 3.909 3.916 ( 5.455 5.455 -11.963) 14.235 4.376 ( 14.158 14.158 0.817) 20.039 4.382 ( -11.079 -11.079 -0.904) 15.695 4.402 ( 7.571 7.571 -4.227) 11.511 5.304 ( -1.961 -1.961 -3.432) 4.413 5.473 ( 2.365 2.365 -1.750) 3.775 5.800 ( -2.270 -2.270 16.740) 17.045 6.359 ( -0.738 -0.738 -1.775) 2.059 10.490 ( -3.623 -3.623 0.865) 5.196 10.957 ( -3.704 -3.704 0.028) 5.239 13.201 ( -18.228 -18.228 5.977) 26.462 13.652 ( -19.799 -19.799 -0.457) 28.004 15.182 ( 18.424 18.424 -19.488) 32.537 15.632 ( 5.642 5.642 -0.051) 7.980 ======================= Grid point 198 (43/112) ======================= q-point: ( 0.25 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.815 ( 22.244 13.636 -2.335) 26.195 2.139 ( 22.183 11.989 2.480) 25.337 3.071 ( 2.666 -7.606 -0.105) 8.061 3.202 ( 16.707 11.321 0.240) 20.183 3.942 ( -1.619 10.769 -7.523) 13.236 4.123 ( -12.209 -9.731 0.678) 15.627 4.434 ( 1.243 13.828 -4.570) 14.616 4.855 ( 22.954 0.487 2.979) 23.152 5.261 ( -2.352 3.298 -2.910) 4.987 5.496 ( 0.627 4.897 -1.572) 5.181 5.786 ( 1.116 -2.313 12.679) 12.937 6.331 ( -2.084 0.428 -2.499) 3.282 10.559 ( 9.082 -19.197 0.369) 21.240 10.894 ( -1.681 -5.044 0.195) 5.320 12.719 ( -26.375 -16.508 5.796) 31.650 13.231 ( -21.112 -27.280 -0.195) 34.495 15.493 ( 11.562 20.585 -12.307) 26.625 15.733 ( 3.902 14.401 -2.173) 15.077 ======================= Grid point 199 (44/112) ======================= q-point: ( 0.33 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.292 ( 23.002 10.096 -4.387) 25.501 2.591 ( 20.682 9.272 1.450) 22.712 3.149 ( 4.506 -12.331 -0.766) 13.151 3.438 ( 5.372 4.255 -6.057) 9.147 3.851 ( -9.645 7.566 2.679) 12.548 3.911 ( -5.650 -3.909 -1.154) 6.966 4.463 ( 2.711 12.405 -4.478) 13.464 5.174 ( -6.408 8.474 -2.060) 10.822 5.282 ( 17.107 0.613 2.850) 17.353 5.560 ( 6.029 3.631 1.109) 7.125 5.839 ( 3.769 -1.854 8.344) 9.342 6.271 ( -3.645 0.919 -2.436) 4.479 10.796 ( 10.370 -24.673 -0.476) 26.768 10.939 ( 9.093 -11.438 0.496) 14.621 12.162 ( -26.412 -14.879 3.580) 30.525 12.766 ( -23.615 -31.926 -0.086) 39.710 15.674 ( 6.168 22.781 -7.932) 24.898 15.793 ( 1.912 19.541 -2.180) 19.755 ======================= Grid point 200 (45/112) ======================= q-point: ( 0.42 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.742 ( 19.581 6.193 -5.472) 21.253 2.973 ( 15.212 7.828 -0.088) 17.108 3.234 ( 2.779 -13.546 -2.633) 14.077 3.456 ( -2.041 -1.168 -7.261) 7.632 3.633 ( -9.181 3.424 4.290) 10.696 3.781 ( -8.145 3.584 1.594) 9.040 4.581 ( 8.522 12.839 -3.956) 15.909 5.004 ( -9.621 11.220 -2.666) 15.019 5.552 ( 9.374 1.439 3.033) 9.957 5.687 ( 3.949 1.991 5.097) 6.748 5.946 ( 6.472 -1.776 3.845) 7.735 6.185 ( -4.565 0.482 -1.243) 4.756 10.971 ( 9.677 -13.518 -0.073) 16.625 11.283 ( 20.668 -29.874 -0.107) 36.327 11.649 ( -22.428 -13.574 1.783) 26.276 12.260 ( -24.787 -34.576 -0.154) 42.543 15.765 ( 2.926 24.278 -5.402) 25.043 15.815 ( 0.265 22.477 -2.369) 22.603 ======================= Grid point 201 (46/112) ======================= q-point: (-0.50 0.17 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.064 ( -9.409 2.379 -5.954) 11.385 3.064 ( 9.409 2.379 -5.954) 11.385 3.333 ( -9.264 -4.308 -0.941) 10.260 3.333 ( 9.264 -4.308 -0.941) 10.260 3.606 ( -6.686 3.891 1.825) 7.948 3.606 ( 6.686 3.891 1.825) 7.948 4.789 ( -10.720 12.534 -3.306) 16.821 4.789 ( 10.720 12.534 -3.306) 16.821 5.688 ( -3.598 1.469 4.752) 6.139 5.688 ( 3.598 1.469 4.752) 6.139 6.079 ( -5.780 -0.763 0.892) 5.898 6.079 ( 5.780 -0.763 0.892) 5.898 11.241 ( -16.381 -12.680 0.543) 20.722 11.241 ( 16.381 -12.680 0.543) 20.722 11.752 ( -23.797 -34.528 -0.185) 41.935 11.752 ( 23.797 -34.528 -0.185) 41.935 15.806 ( -1.158 24.133 -3.539) 24.419 15.806 ( 1.158 24.133 -3.539) 24.419 ======================= Grid point 211 (47/112) ======================= q-point: ( 0.25 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.154 ( 18.274 18.274 -3.121) 26.031 2.448 ( 17.209 17.209 1.249) 24.369 2.955 ( -2.897 -2.897 1.686) 4.430 3.414 ( 6.475 6.475 -6.376) 11.158 3.891 ( -7.980 -7.980 3.769) 11.898 4.114 ( 2.735 2.735 -4.335) 5.809 4.653 ( 3.954 3.954 2.640) 6.183 4.979 ( 14.028 14.028 0.579) 19.847 5.327 ( 2.987 2.987 -3.518) 5.497 5.585 ( 2.922 2.922 -2.509) 4.835 5.757 ( 0.365 0.365 11.030) 11.042 6.326 ( -1.106 -1.106 -3.547) 3.876 10.300 ( -5.636 -5.636 0.292) 7.975 10.801 ( -3.422 -3.422 0.289) 4.848 12.296 ( -23.490 -23.490 4.630) 33.541 12.664 ( -27.060 -27.060 -0.326) 38.270 15.849 ( 13.693 13.693 -5.826) 20.222 15.997 ( 10.571 10.571 -5.718) 16.006 ======================= Grid point 212 (48/112) ======================= q-point: ( 0.33 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.544 ( 18.463 13.407 -3.342) 23.060 2.823 ( 18.093 12.836 0.152) 22.184 2.939 ( 1.003 -7.483 2.499) 7.953 3.427 ( -4.065 -5.800 -9.891) 12.165 3.782 ( -3.331 -0.036 6.971) 7.726 4.103 ( -3.889 7.509 -0.462) 8.469 4.701 ( 3.668 10.074 0.158) 10.722 5.306 ( 9.030 5.432 1.695) 10.673 5.361 ( 4.518 6.703 -2.001) 8.327 5.649 ( 4.742 4.185 -1.161) 6.430 5.805 ( 3.649 -0.858 7.255) 8.166 6.280 ( -3.418 -0.347 -3.534) 4.929 10.309 ( 5.958 -18.368 -0.072) 19.310 10.773 ( 1.226 -6.900 0.207) 7.012 11.787 ( -24.531 -20.779 2.854) 32.275 12.106 ( -26.710 -30.934 -0.205) 40.871 16.074 ( 8.271 15.816 -3.170) 18.127 16.166 ( 5.853 15.618 -6.094) 17.757 ======================= Grid point 213 (49/112) ======================= q-point: ( 0.42 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.879 ( 12.503 5.288 -2.867) 13.875 2.980 ( 2.550 -10.315 1.638) 10.751 3.160 ( 13.034 10.048 -0.996) 16.488 3.331 ( -3.480 -5.699 -5.193) 8.459 3.718 ( -2.287 5.042 2.897) 6.249 3.959 ( -9.360 7.937 2.403) 12.505 4.838 ( 8.920 11.857 -2.049) 14.978 5.226 ( -7.579 10.182 -1.874) 12.831 5.594 ( 9.364 2.833 2.464) 10.088 5.751 ( 2.742 3.872 3.031) 5.630 5.909 ( 6.833 -1.649 2.179) 7.360 6.188 ( -5.278 -0.313 -2.306) 5.768 10.526 ( 14.402 -24.537 -0.103) 28.452 10.867 ( 8.103 -13.313 0.007) 15.585 11.304 ( -21.661 -19.419 1.501) 29.130 11.566 ( -24.581 -31.095 -0.247) 39.638 16.202 ( 4.252 17.722 -3.024) 18.474 16.246 ( 2.033 18.234 -5.043) 19.027 ======================= Grid point 214 (50/112) ======================= q-point: (-0.50 0.25 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.013 ( -1.025 -8.116 -0.725) 8.213 3.013 ( 1.025 -8.116 -0.725) 8.213 3.305 ( -1.688 5.479 -2.630) 6.308 3.305 ( 1.688 5.479 -2.630) 6.308 3.763 ( -7.560 7.623 2.458) 11.013 3.763 ( 7.560 7.623 2.458) 11.013 5.040 ( -9.878 11.657 -2.369) 15.462 5.040 ( 9.878 11.657 -2.369) 15.462 5.733 ( -4.055 2.817 3.655) 6.143 5.733 ( 4.055 2.817 3.655) 6.143 6.062 ( -6.950 -0.944 -0.503) 7.032 6.062 ( 6.950 -0.944 -0.503) 7.032 10.882 ( -19.109 -22.449 0.462) 29.484 10.882 ( 19.109 -22.449 0.462) 29.484 11.125 ( -16.972 -23.695 -0.176) 29.147 11.125 ( 16.972 -23.695 -0.176) 29.147 16.256 ( -1.055 18.746 -3.860) 19.168 16.256 ( 1.055 18.746 -3.860) 19.168 ======================= Grid point 225 (51/112) ======================= q-point: ( 0.33 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.803 ( 9.780 9.780 -1.090) 13.873 2.832 ( -2.868 -2.868 4.346) 5.945 3.113 ( 14.359 14.359 -0.630) 20.316 3.303 ( -3.377 -3.377 -6.695) 8.224 3.801 ( 0.546 0.546 3.398) 3.485 4.163 ( -1.785 -1.785 1.206) 2.797 4.885 ( 8.437 8.437 0.769) 11.957 5.470 ( 3.259 3.259 -0.523) 4.639 5.473 ( 8.717 8.717 0.747) 12.351 5.724 ( 4.278 4.278 -2.499) 6.545 5.823 ( 2.245 2.245 6.007) 6.794 6.248 ( -2.767 -2.767 -3.616) 5.328 10.070 ( -4.458 -4.458 -0.061) 6.305 10.654 ( -4.139 -4.139 0.004) 5.853 11.330 ( -22.209 -22.209 1.942) 31.469 11.495 ( -27.724 -27.724 -0.238) 39.208 16.343 ( 10.283 10.283 -2.347) 14.731 16.424 ( 9.168 9.168 -6.296) 14.413 ======================= Grid point 226 (52/112) ======================= q-point: ( 0.42 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.809 ( 0.343 -5.961 5.009) 7.793 2.885 ( -1.087 -4.393 2.062) 4.973 3.352 ( 6.956 7.603 -4.878) 11.402 3.387 ( 10.483 10.881 -2.085) 15.253 3.800 ( 0.232 2.591 1.474) 2.990 4.053 ( -7.919 0.993 1.903) 8.204 5.074 ( 9.724 10.953 -0.714) 14.664 5.430 ( -5.478 9.406 -0.633) 10.904 5.660 ( 7.905 2.414 1.247) 8.359 5.834 ( 1.839 3.798 1.940) 4.644 5.888 ( 6.518 0.137 0.823) 6.571 6.166 ( -5.048 -1.891 -2.503) 5.944 10.119 ( 8.888 -13.319 -0.033) 16.012 10.618 ( 1.058 -10.797 -0.125) 10.850 10.872 ( -22.842 -20.544 0.927) 30.736 10.990 ( -18.870 -24.757 -0.096) 31.129 16.506 ( 5.569 11.679 -3.047) 13.292 16.553 ( 3.497 11.280 -5.311) 12.949 ======================= Grid point 227 (53/112) ======================= q-point: (-0.50 0.33 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.838 ( -2.297 -7.405 4.101) 8.770 2.838 ( 2.297 -7.405 4.101) 8.770 3.475 ( -2.612 9.476 -3.519) 10.440 3.475 ( 2.612 9.476 -3.519) 10.440 3.877 ( -7.573 3.110 1.558) 8.334 3.877 ( 7.573 3.110 1.558) 8.334 5.274 ( -9.023 10.857 -1.127) 14.162 5.274 ( 9.023 10.857 -1.127) 14.162 5.793 ( -4.631 2.337 2.282) 5.667 5.793 ( 4.631 2.337 2.282) 5.667 6.042 ( -6.875 -0.744 -1.061) 6.996 6.042 ( 6.875 -0.744 -1.061) 6.996 10.418 ( -19.176 -19.015 0.196) 27.006 10.418 ( 19.176 -19.015 0.196) 27.006 10.714 ( -8.519 -17.700 -0.047) 19.643 10.714 ( 8.519 -17.700 -0.047) 19.643 16.576 ( -1.183 12.085 -4.145) 12.830 16.576 ( 1.183 12.085 -4.145) 12.830 ======================= Grid point 239 (54/112) ======================= q-point: ( 0.42 0.42 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.727 ( -1.979 -1.979 6.877) 7.424 2.783 ( -4.335 -4.335 5.177) 8.023 3.535 ( 8.570 8.570 -4.034) 12.773 3.601 ( 8.544 8.544 -2.864) 12.418 3.829 ( 0.759 0.759 0.664) 1.262 4.012 ( -4.448 -4.448 0.906) 6.356 5.294 ( 10.216 10.216 -0.477) 14.456 5.592 ( 2.524 2.524 0.507) 3.605 5.668 ( 1.920 1.920 -0.305) 2.732 5.871 ( -1.022 -1.022 2.032) 2.494 5.947 ( 4.992 4.992 -0.450) 7.074 6.113 ( -3.017 -3.017 -1.429) 4.500 9.991 ( 0.985 0.985 -0.056) 1.395 10.434 ( -6.334 -6.334 -0.121) 8.959 10.502 ( -18.287 -18.287 -0.463) 25.865 10.535 ( -14.797 -14.797 0.854) 20.943 16.690 ( 6.084 6.084 -3.662) 9.351 16.719 ( 4.855 4.855 -4.931) 8.453 ======================= Grid point 240 (55/112) ======================= q-point: (-0.50 0.42 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.722 ( -1.393 -3.711 6.890) 7.948 2.722 ( 1.393 -3.711 6.890) 7.948 3.666 ( -2.941 8.288 -3.324) 9.401 3.666 ( 2.941 8.288 -3.324) 9.401 3.894 ( -5.882 -1.281 0.308) 6.027 3.894 ( 5.882 -1.281 0.308) 6.027 5.490 ( -8.194 9.814 -0.352) 12.790 5.490 ( 8.194 9.814 -0.352) 12.790 5.794 ( -6.046 -2.799 0.551) 6.685 5.794 ( 6.046 -2.799 0.551) 6.685 6.043 ( -3.902 0.843 -0.241) 4.000 6.043 ( 3.902 0.843 -0.241) 4.000 10.146 ( -13.279 -6.908 -0.117) 14.968 10.146 ( 13.279 -6.908 -0.117) 14.968 10.382 ( -1.862 -13.620 0.128) 13.747 10.382 ( 1.862 -13.620 0.128) 13.747 16.761 ( -0.751 5.796 -4.344) 7.282 16.761 ( 0.751 5.796 -4.344) 7.282 ======================= Grid point 259 (56/112) ======================= q-point: (-0.50 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.684 ( 0.000 0.000 7.891) 7.891 2.684 ( 0.000 0.000 7.891) 7.891 3.784 ( 0.000 0.000 -3.901) 3.901 3.784 ( 0.000 0.000 -3.901) 3.901 3.849 ( -0.000 -0.000 0.450) 0.450 3.849 ( 0.000 0.000 0.450) 0.450 5.652 ( 0.000 0.000 0.124) 0.124 5.652 ( 0.000 0.000 0.124) 0.124 5.703 ( -0.000 -0.000 -0.404) 0.404 5.703 ( 0.000 0.000 -0.404) 0.404 6.057 ( 0.000 0.000 0.245) 0.245 6.057 ( 0.000 0.000 0.245) 0.245 10.102 ( 0.000 0.000 -0.676) 0.676 10.102 ( 0.000 0.000 -0.676) 0.676 10.208 ( 0.000 0.000 0.628) 0.628 10.208 ( 0.000 0.000 0.628) 0.628 16.821 ( 0.000 0.000 -4.416) 4.416 16.821 ( 0.000 0.000 -4.416) 4.416 ======================= Grid point 338 (57/112) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( -0.000 -0.000 16.922) 16.922 0.917 ( 0.000 0.000 16.922) 16.922 1.746 ( 0.000 0.000 35.343) 35.343 3.061 ( 0.000 0.000 -6.638) 6.638 3.061 ( 0.000 0.000 -6.638) 6.638 3.749 ( 0.000 0.000 2.448) 2.448 3.749 ( 0.000 0.000 2.448) 2.448 5.054 ( 0.000 0.000 -21.445) 21.445 5.359 ( -0.000 0.000 -0.446) 0.446 5.359 ( 0.000 0.000 -0.446) 0.446 6.387 ( 0.000 0.000 -1.062) 1.062 7.028 ( -0.000 -0.000 6.070) 6.070 10.691 ( 0.000 0.000 -0.131) 0.131 10.691 ( 0.000 0.000 -0.131) 0.131 11.084 ( 0.000 0.000 0.168) 0.168 14.475 ( -0.000 -0.000 -0.383) 0.383 14.475 ( 0.000 -0.000 -0.383) 0.383 16.383 ( 0.000 0.000 0.366) 0.366 ======================= Grid point 339 (58/112) ======================= q-point: ( 0.08 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( 17.873 0.000 13.748) 22.549 1.129 ( 13.213 0.000 19.757) 23.768 1.845 ( 13.317 0.000 22.092) 25.795 3.108 ( 4.444 0.000 -6.533) 7.901 3.154 ( 7.230 0.000 -9.733) 12.124 3.740 ( -0.867 0.000 2.404) 2.556 3.949 ( 17.529 0.000 2.496) 17.706 4.905 ( -11.650 0.000 -15.369) 19.285 5.326 ( -3.205 0.000 -0.443) 3.235 5.367 ( -0.053 0.000 -2.902) 2.902 6.372 ( -1.663 0.000 0.089) 1.666 6.640 ( -22.935 0.000 14.314) 27.035 10.769 ( 7.434 0.000 -0.152) 7.435 11.069 ( -0.953 0.000 0.137) 0.963 11.705 ( 71.719 0.000 -21.583) 74.896 14.416 ( -6.231 0.000 -0.888) 6.294 14.423 ( -4.944 0.000 -0.378) 4.958 16.091 ( -23.933 0.000 3.835) 24.239 ======================= Grid point 340 (59/112) ======================= q-point: ( 0.17 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( 9.615 0.000 18.740) 21.063 1.566 ( 23.048 0.000 9.609) 24.971 2.325 ( 28.616 0.000 3.964) 28.889 3.237 ( 7.607 0.000 -6.105) 9.754 3.294 ( 5.603 0.000 -13.642) 14.748 3.714 ( -1.433 0.000 2.229) 2.650 4.354 ( 15.539 0.000 0.416) 15.545 4.709 ( -1.847 0.000 -4.906) 5.242 5.227 ( -6.272 0.000 -0.440) 6.287 5.354 ( -0.492 0.000 -3.874) 3.905 6.261 ( -9.022 0.000 12.955) 15.787 6.366 ( -3.940 0.000 0.762) 4.013 10.995 ( 14.150 0.000 -0.203) 14.151 11.042 ( -1.322 0.000 0.239) 1.343 12.970 ( 41.967 0.000 -17.116) 45.324 14.206 ( -11.599 0.000 -7.743) 13.946 14.270 ( -9.767 0.000 -0.365) 9.774 15.605 ( -19.039 0.000 4.478) 19.558 ======================= Grid point 341 (60/112) ======================= q-point: ( 0.25 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.611 ( 16.938 0.000 7.521) 18.533 2.043 ( 22.287 0.000 6.683) 23.268 2.876 ( 21.971 0.000 -3.938) 22.321 3.387 ( 3.642 0.000 -14.259) 14.717 3.397 ( 6.536 0.000 -4.584) 7.983 3.697 ( 0.744 0.000 1.285) 1.485 4.365 ( -7.095 0.000 -5.998) 9.291 4.994 ( 19.715 0.000 5.953) 20.594 5.067 ( -9.040 0.000 -0.461) 9.052 5.397 ( 6.189 0.000 -1.719) 6.423 6.127 ( -3.905 0.000 10.852) 11.534 6.299 ( -3.241 0.000 -0.470) 3.275 11.027 ( 0.159 0.000 0.214) 0.267 11.347 ( 19.476 0.000 -0.263) 19.478 13.158 ( -20.267 0.000 8.038) 21.803 14.020 ( -14.316 0.000 -0.350) 14.320 14.252 ( 16.206 0.000 -23.515) 28.558 15.334 ( -8.437 0.000 2.316) 8.749 ======================= Grid point 342 (61/112) ======================= q-point: ( 0.33 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.023 ( 21.995 0.000 -1.026) 22.019 2.477 ( 19.320 0.000 4.434) 19.822 3.182 ( 7.049 0.000 -9.297) 11.667 3.437 ( -2.812 0.000 -0.747) 2.909 3.462 ( 4.053 0.000 -11.808) 12.485 3.806 ( 9.705 0.000 -1.607) 9.837 4.184 ( -10.265 0.000 -6.068) 11.925 4.855 ( -11.317 0.000 -0.547) 11.330 5.344 ( 14.551 0.000 5.731) 15.639 5.630 ( 13.967 0.000 3.868) 14.493 6.085 ( -0.502 0.000 7.779) 7.795 6.229 ( -3.305 0.000 -0.381) 3.327 11.066 ( 4.107 0.000 0.103) 4.108 11.791 ( 22.919 0.000 -0.308) 22.921 12.579 ( -30.355 0.000 5.890) 30.921 13.679 ( -18.375 0.000 -0.338) 18.378 14.579 ( 12.989 0.000 -14.923) 19.784 15.196 ( -5.763 0.000 0.550) 5.789 ======================= Grid point 343 (62/112) ======================= q-point: ( 0.42 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.492 ( 22.323 0.000 -5.399) 22.967 2.840 ( 15.495 0.000 2.682) 15.726 3.174 ( -7.122 0.000 -10.666) 12.826 3.321 ( -7.783 0.000 0.685) 7.813 3.572 ( 6.547 0.000 -9.270) 11.349 3.952 ( -11.464 0.000 -7.913) 13.929 4.049 ( 12.917 0.000 -1.821) 13.044 4.602 ( -12.879 0.000 -0.771) 12.902 5.625 ( 12.040 0.000 7.013) 13.934 5.853 ( 5.134 0.000 8.011) 9.515 6.096 ( 1.738 0.000 3.088) 3.543 6.177 ( -1.443 0.000 0.569) 1.551 11.215 ( 10.615 0.000 0.174) 10.616 11.984 ( -26.048 0.000 2.712) 26.188 12.285 ( 24.299 0.000 -0.330) 24.302 13.262 ( -21.648 0.000 -0.334) 21.650 14.793 ( 8.232 0.000 -8.136) 11.574 15.075 ( -6.031 0.000 -1.389) 6.189 ======================= Grid point 344 (63/112) ======================= q-point: (-0.50 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.913 ( -17.316 0.000 -8.008) 19.078 2.913 ( 17.316 0.000 -8.008) 19.078 3.120 ( -11.553 0.000 1.487) 11.648 3.120 ( 11.553 0.000 1.487) 11.648 3.734 ( -9.169 0.000 -9.214) 12.999 3.734 ( 9.169 0.000 -9.214) 12.999 4.326 ( -13.499 0.000 -1.221) 13.554 4.326 ( 13.499 0.000 -1.221) 13.554 5.822 ( -6.527 0.000 8.237) 10.509 5.822 ( 6.527 0.000 8.237) 10.509 6.149 ( -2.137 0.000 1.356) 2.531 6.149 ( 2.137 0.000 1.356) 2.531 11.517 ( -18.584 0.000 0.895) 18.606 11.517 ( 18.584 0.000 0.895) 18.606 12.788 ( -23.760 0.000 -0.335) 23.762 12.788 ( 23.760 0.000 -0.335) 23.762 14.944 ( -6.621 0.000 -4.031) 7.752 14.944 ( 6.621 0.000 -4.031) 7.752 ======================= Grid point 352 (64/112) ======================= q-point: ( 0.08 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( 12.148 12.148 11.047) 20.425 1.252 ( 5.440 5.440 22.785) 24.049 2.025 ( 17.647 17.647 12.187) 27.773 3.067 ( -0.063 -0.063 -4.938) 4.939 3.295 ( 8.769 8.769 -11.071) 16.624 3.920 ( 8.258 8.258 1.903) 11.832 3.962 ( 8.682 8.682 2.204) 12.475 4.775 ( -10.167 -10.167 -11.012) 18.111 5.314 ( -2.130 -2.130 -4.132) 5.113 5.375 ( 0.797 0.797 -1.006) 1.511 6.354 ( -2.245 -2.245 2.401) 3.980 6.476 ( -11.392 -11.392 12.475) 20.376 10.635 ( -2.372 -2.372 0.503) 3.392 11.064 ( -1.333 -1.333 0.012) 1.885 12.453 ( 52.037 52.037 -23.932) 77.385 14.265 ( -10.103 -10.103 -0.487) 14.297 14.441 ( -3.122 -3.122 -2.181) 4.925 15.898 ( -15.493 -15.493 4.338) 22.336 ======================= Grid point 353 (65/112) ======================= q-point: ( 0.17 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.373 ( 8.905 3.714 16.368) 19.000 1.590 ( 22.223 4.372 7.714) 23.926 2.495 ( 24.710 14.426 1.916) 28.677 3.113 ( 4.055 -5.641 -4.564) 8.312 3.459 ( 6.496 9.902 -10.996) 16.161 3.924 ( -0.772 18.092 0.347) 18.112 4.347 ( 13.957 -0.471 -0.156) 13.966 4.607 ( 0.706 -8.352 -1.975) 8.611 5.247 ( -4.038 0.418 -3.241) 5.194 5.376 ( -0.530 2.381 -2.271) 3.333 6.219 ( -8.018 -4.080 13.174) 15.953 6.348 ( -2.678 -1.410 -0.762) 3.121 10.734 ( 10.671 -16.464 0.457) 19.625 11.025 ( -2.063 -2.447 -0.002) 3.200 13.311 ( 19.797 20.317 -5.395) 28.876 14.018 ( -11.955 -14.594 -2.059) 18.977 14.335 ( -1.831 6.225 -14.324) 15.725 15.605 ( -10.333 0.671 3.015) 10.784 ======================= Grid point 354 (66/112) ======================= q-point: ( 0.25 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.647 ( 17.200 4.109 5.753) 18.596 2.067 ( 22.759 3.047 5.205) 23.544 2.956 ( 17.953 6.943 -5.412) 19.995 3.215 ( 5.306 -8.919 -5.562) 11.774 3.565 ( 3.751 10.769 -5.371) 12.605 3.909 ( -0.345 16.533 -2.981) 16.803 4.312 ( -7.149 -4.146 -3.329) 8.910 4.951 ( 18.812 -2.067 4.898) 19.549 5.151 ( -4.089 4.946 -0.804) 6.468 5.402 ( 4.908 1.005 -1.573) 5.251 6.100 ( -3.480 -2.582 10.358) 11.228 6.290 ( -3.070 -0.862 -1.294) 3.441 10.990 ( 0.316 -3.486 0.374) 3.521 11.042 ( 17.011 -23.698 -0.282) 29.172 13.121 ( -26.774 -5.993 8.866) 28.834 13.756 ( -15.604 -21.235 0.076) 26.352 14.564 ( 17.863 25.073 -22.720) 38.262 15.470 ( -3.935 11.110 1.469) 11.877 ======================= Grid point 355 (67/112) ======================= q-point: ( 0.33 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.059 ( 21.680 3.981 -1.825) 22.118 2.510 ( 19.563 3.286 3.243) 20.100 3.199 ( 5.050 1.308 -11.281) 12.429 3.324 ( 5.530 -9.008 -4.548) 11.507 3.589 ( -2.303 12.670 0.210) 12.879 3.943 ( 3.303 7.287 -4.117) 8.997 4.156 ( -6.801 0.836 -3.719) 7.796 4.942 ( -9.715 7.337 -1.805) 12.307 5.359 ( 14.581 1.251 5.605) 15.671 5.611 ( 13.402 -1.549 3.259) 13.879 6.064 ( -0.301 -1.959 7.514) 7.771 6.222 ( -3.228 -0.623 -1.281) 3.529 11.018 ( 3.547 -4.724 0.021) 5.907 11.458 ( 21.934 -27.156 -0.235) 34.909 12.501 ( -30.354 -7.799 5.454) 31.811 13.379 ( -20.181 -25.111 -0.036) 32.215 14.883 ( 12.119 24.768 -14.022) 30.935 15.401 ( -3.289 16.474 0.139) 16.800 ======================= Grid point 356 (68/112) ======================= q-point: ( 0.42 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.513 ( 21.084 2.585 -5.654) 21.982 2.863 ( 13.486 2.364 0.496) 13.700 3.195 ( -3.719 1.606 -9.417) 10.251 3.408 ( -2.370 -0.680 -2.551) 3.548 3.518 ( 0.911 4.500 -1.372) 4.791 3.860 ( -10.199 -5.705 -3.397) 12.170 4.207 ( 10.256 11.698 -4.455) 16.182 4.712 ( -12.027 9.198 -2.468) 15.341 5.632 ( 11.428 0.684 6.619) 13.225 5.836 ( 5.691 -1.526 7.238) 9.333 6.077 ( 1.794 -1.732 3.241) 4.089 6.168 ( -1.738 -0.767 -0.249) 1.916 11.157 ( 10.233 -5.618 0.122) 11.675 11.895 ( -12.183 -13.189 2.000) 18.066 11.954 ( 10.395 -22.787 0.202) 25.047 12.930 ( -22.859 -27.849 -0.227) 36.030 15.081 ( 7.569 23.597 -7.903) 26.010 15.321 ( -4.456 19.864 -1.620) 20.422 ======================= Grid point 357 (69/112) ======================= q-point: (-0.50 0.08 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.886 ( -12.833 -0.502 -7.190) 14.719 2.886 ( 12.833 -0.502 -7.190) 14.719 3.238 ( -9.543 7.734 -0.223) 12.286 3.238 ( 9.543 7.734 -0.223) 12.286 3.650 ( -8.957 -5.163 -4.379) 11.227 3.650 ( 8.957 -5.163 -4.379) 11.227 4.453 ( -12.584 10.422 -3.237) 16.657 4.453 ( 12.584 10.422 -3.237) 16.657 5.817 ( -5.983 -0.385 7.679) 9.742 5.817 ( 5.983 -0.385 7.679) 9.742 6.133 ( -2.413 -1.444 1.028) 2.994 6.133 ( 2.413 -1.444 1.028) 2.994 11.452 ( -18.216 -6.302 0.842) 19.294 11.452 ( 18.216 -6.302 0.842) 19.294 12.440 ( -24.080 -29.194 -0.326) 37.845 12.440 ( 24.080 -29.194 -0.326) 37.845 15.216 ( -5.661 22.142 -4.112) 23.221 15.216 ( 5.661 22.142 -4.112) 23.221 ======================= Grid point 366 (70/112) ======================= q-point: ( 0.17 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.512 ( 10.303 10.303 9.633) 17.467 1.805 ( 15.951 15.951 4.726) 23.048 2.833 ( 16.230 16.230 -3.093) 23.160 3.044 ( -0.897 -0.897 -1.346) 1.849 3.646 ( 7.561 7.561 -9.920) 14.586 4.323 ( 2.016 2.016 -1.727) 3.334 4.397 ( 13.819 13.819 1.003) 19.569 4.426 ( -0.290 -0.290 3.245) 3.271 5.236 ( -0.764 -0.764 -3.432) 3.599 5.428 ( 1.762 1.762 -2.222) 3.339 6.112 ( -5.313 -5.313 11.529) 13.761 6.314 ( -1.909 -1.909 -2.193) 3.478 10.511 ( -3.719 -3.719 0.965) 5.347 10.958 ( -3.526 -3.526 0.134) 4.989 13.380 ( -14.642 -14.642 10.611) 23.267 13.640 ( -19.779 -19.779 -0.570) 27.977 14.671 ( 23.520 23.520 -25.745) 42.062 15.648 ( 3.251 3.251 1.171) 4.745 ======================= Grid point 367 (71/112) ======================= q-point: ( 0.25 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.804 ( 17.371 11.181 2.126) 20.768 2.200 ( 20.693 10.054 2.834) 23.180 3.064 ( 2.476 -4.847 -1.085) 5.549 3.112 ( 9.742 6.322 -8.804) 14.574 3.783 ( 6.099 9.370 -4.687) 12.123 4.180 ( -10.171 -1.214 3.477) 10.817 4.363 ( -0.488 18.855 -2.017) 18.969 4.919 ( 23.653 -1.098 3.578) 23.947 5.228 ( -0.616 2.928 -1.332) 3.275 5.454 ( 2.285 3.594 -2.073) 4.736 6.029 ( -2.388 -3.842 9.198) 10.251 6.266 ( -2.671 -1.388 -3.193) 4.388 10.567 ( 8.129 -18.907 0.371) 20.583 10.900 ( -1.401 -4.869 0.359) 5.079 12.875 ( -29.477 -17.345 7.981) 35.120 13.230 ( -20.768 -27.786 0.149) 34.690 15.131 ( 18.803 26.556 -18.823) 37.591 15.720 ( 3.195 11.948 0.260) 12.370 ======================= Grid point 368 (72/112) ======================= q-point: ( 0.33 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.205 ( 20.375 10.059 -2.994) 22.919 2.620 ( 18.935 7.416 1.025) 20.361 3.124 ( 2.768 -6.991 -2.404) 7.894 3.244 ( 3.808 -0.535 -9.711) 10.445 3.873 ( 0.284 12.747 0.262) 12.752 3.966 ( -9.612 -1.290 4.954) 10.890 4.361 ( 1.740 15.722 -4.772) 16.522 5.120 ( -6.520 9.337 -2.322) 11.622 5.375 ( 16.324 -0.319 5.062) 17.094 5.591 ( 10.565 0.348 1.217) 10.640 6.010 ( 0.291 -2.901 6.896) 7.487 6.206 ( -2.997 -0.921 -3.297) 4.549 10.784 ( 10.027 -23.923 -0.567) 25.946 10.952 ( 8.923 -11.857 0.660) 14.854 12.255 ( -29.155 -15.710 4.560) 33.431 12.765 ( -23.729 -32.049 0.043) 39.877 15.438 ( 11.136 26.089 -12.117) 30.845 15.767 ( 1.142 17.326 -0.695) 17.377 ======================= Grid point 369 (73/112) ======================= q-point: ( 0.42 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.616 ( 18.337 7.390 -5.555) 20.536 2.942 ( 9.741 5.071 -2.829) 11.340 3.170 ( 2.796 -4.511 -3.485) 6.350 3.304 ( 2.197 -4.718 -5.512) 7.581 3.737 ( -8.347 7.702 4.841) 12.346 3.816 ( -7.924 5.562 1.797) 9.846 4.480 ( 9.231 14.168 -4.981) 17.628 4.934 ( -10.495 11.537 -3.436) 15.970 5.650 ( 10.414 0.923 5.686) 11.901 5.802 ( 6.821 -1.207 4.805) 8.430 6.029 ( 1.767 -2.699 3.375) 4.668 6.149 ( -2.410 -1.045 -1.881) 3.230 10.969 ( 10.296 -13.836 -0.084) 17.247 11.282 ( 20.190 -29.415 -0.005) 35.678 11.694 ( -24.268 -13.908 2.168) 28.055 12.256 ( -24.915 -34.614 -0.164) 42.649 15.614 ( 6.311 25.316 -7.541) 27.159 15.765 ( -1.314 21.097 -2.224) 21.255 ======================= Grid point 370 (74/112) ======================= q-point: (-0.50 0.17 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.922 ( -9.790 3.602 -6.526) 12.305 2.922 ( 9.790 3.602 -6.526) 12.305 3.289 ( -5.189 -3.350 -2.752) 6.762 3.289 ( 5.189 -3.350 -2.752) 6.762 3.668 ( -3.490 7.346 3.516) 8.860 3.668 ( 3.490 7.346 3.516) 8.860 4.703 ( -11.425 12.937 -4.229) 17.770 4.703 ( 11.425 12.937 -4.229) 17.770 5.812 ( -4.801 0.015 6.186) 7.830 5.812 ( 4.801 0.015 6.186) 7.830 6.093 ( -3.360 -2.211 0.185) 4.026 6.093 ( 3.360 -2.211 0.185) 4.026 11.255 ( -17.421 -12.751 0.741) 21.602 11.255 ( 17.421 -12.751 0.741) 21.602 11.747 ( -23.755 -34.503 -0.257) 41.891 11.747 ( 23.755 -34.503 -0.257) 41.891 15.714 ( -3.568 23.744 -4.434) 24.417 15.714 ( 3.568 23.744 -4.434) 24.417 ======================= Grid point 380 (75/112) ======================= q-point: ( 0.25 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.098 ( 16.527 16.527 -1.299) 23.408 2.474 ( 15.704 15.704 1.035) 22.233 3.005 ( -0.898 -0.898 2.727) 3.009 3.195 ( 1.559 1.559 -12.818) 13.006 3.949 ( 5.983 5.983 0.849) 8.504 4.108 ( -3.578 -3.578 3.630) 6.227 4.698 ( 4.945 4.945 2.021) 7.279 4.994 ( 14.112 14.112 0.740) 19.971 5.303 ( 3.957 3.957 0.387) 5.609 5.519 ( 2.549 2.549 -3.306) 4.891 5.965 ( -1.715 -1.715 7.930) 8.293 6.232 ( -1.972 -1.972 -4.826) 5.574 10.307 ( -6.024 -6.024 0.307) 8.524 10.808 ( -3.438 -3.438 0.410) 4.879 12.418 ( -25.836 -25.836 6.113) 37.045 12.655 ( -26.949 -26.949 -0.407) 38.113 15.606 ( 18.753 18.753 -13.902) 29.944 15.941 ( 9.005 9.005 -0.709) 12.755 ======================= Grid point 381 (76/112) ======================= q-point: ( 0.33 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.463 ( 17.803 14.168 -3.613) 23.038 2.813 ( 15.693 10.635 -0.849) 18.976 3.015 ( 1.809 -2.906 3.886) 5.179 3.202 ( -0.205 -3.161 -10.321) 10.796 3.936 ( -5.792 -1.103 7.296) 9.380 4.100 ( 0.177 7.907 0.002) 7.909 4.692 ( 0.099 14.049 -0.855) 14.075 5.315 ( -3.679 8.740 -0.627) 9.503 5.375 ( 17.679 2.684 2.600) 18.069 5.618 ( 7.861 1.274 -1.393) 8.085 5.960 ( 0.728 -1.521 6.348) 6.569 6.184 ( -2.555 -1.211 -4.893) 5.651 10.307 ( 5.639 -18.222 -0.091) 19.075 10.779 ( 1.016 -7.166 0.270) 7.243 11.860 ( -26.580 -21.816 3.587) 34.573 12.101 ( -26.663 -31.102 -0.205) 40.967 15.912 ( 11.070 19.115 -9.941) 24.223 16.089 ( 5.213 13.313 -1.716) 14.400 ======================= Grid point 382 (77/112) ======================= q-point: ( 0.42 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.801 ( 13.635 9.375 -4.046) 17.034 3.003 ( 1.763 -2.183 -0.019) 2.807 3.143 ( 9.535 5.868 -0.256) 11.199 3.209 ( 1.346 -3.617 -5.229) 6.499 3.816 ( -4.163 2.958 5.717) 7.666 4.009 ( -8.196 7.790 2.149) 11.510 4.781 ( 7.901 14.295 -2.964) 16.600 5.177 ( -8.669 11.646 -2.495) 14.731 5.669 ( 10.390 1.171 4.177) 11.259 5.800 ( 7.441 0.832 1.250) 7.591 5.976 ( 1.060 -2.167 3.484) 4.238 6.127 ( -3.035 -1.058 -3.003) 4.399 10.523 ( 14.715 -24.375 -0.110) 28.472 10.867 ( 7.849 -13.518 0.026) 15.632 11.343 ( -23.056 -19.780 1.877) 30.436 11.560 ( -24.677 -31.229 -0.306) 39.803 16.082 ( 5.613 19.199 -7.056) 21.211 16.159 ( 1.581 16.393 -3.057) 16.751 ======================= Grid point 383 (78/112) ======================= q-point: (-0.50 0.25 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.985 ( -3.978 0.619 -1.708) 4.374 2.985 ( 3.978 0.619 -1.708) 4.374 3.242 ( -1.100 1.972 -2.860) 3.644 3.242 ( 1.100 1.972 -2.860) 3.644 3.835 ( -6.382 6.796 3.911) 10.110 3.835 ( 6.382 6.796 3.911) 10.110 4.977 ( -10.125 13.248 -3.171) 16.972 4.977 ( 10.125 13.248 -3.171) 16.972 5.823 ( -4.439 1.100 4.221) 6.223 5.823 ( 4.439 1.100 4.221) 6.223 6.048 ( -4.730 -2.025 -0.712) 5.195 6.048 ( 4.730 -2.025 -0.712) 5.195 10.894 ( -20.165 -22.786 0.606) 30.433 10.894 ( 20.165 -22.786 0.606) 30.433 11.120 ( -16.700 -23.506 -0.230) 28.836 11.120 ( 16.700 -23.506 -0.230) 28.836 16.157 ( -1.789 18.360 -4.833) 19.069 16.157 ( 1.789 18.360 -4.833) 19.069 ======================= Grid point 394 (79/112) ======================= q-point: ( 0.33 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.757 ( 12.934 12.934 -2.950) 18.528 2.942 ( 0.330 0.330 5.095) 5.116 3.100 ( 11.501 11.501 -0.375) 16.269 3.151 ( -0.607 -0.607 -6.780) 6.834 3.899 ( -2.453 -2.453 5.512) 6.513 4.186 ( -0.283 -0.283 0.718) 0.822 4.899 ( 7.078 7.078 0.494) 10.023 5.481 ( 3.733 3.733 1.289) 5.434 5.495 ( 8.325 8.325 1.288) 11.843 5.655 ( 5.132 5.132 -3.666) 8.130 5.952 ( 0.318 0.318 5.261) 5.280 6.153 ( -1.818 -1.818 -4.649) 5.312 10.069 ( -4.495 -4.495 -0.076) 6.357 10.654 ( -4.374 -4.374 0.004) 6.185 11.380 ( -23.328 -23.328 2.445) 33.081 11.489 ( -27.765 -27.765 -0.298) 39.266 16.229 ( 11.618 11.618 -7.990) 18.270 16.315 ( 8.393 8.393 -2.853) 12.207 ======================= Grid point 395 (80/112) ======================= q-point: ( 0.42 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.930 ( 3.160 1.613 1.961) 4.054 2.944 ( 0.228 -2.262 7.033) 7.391 3.228 ( 7.867 6.826 -6.032) 12.036 3.326 ( 8.297 9.875 -3.543) 13.375 3.855 ( -0.760 0.568 3.470) 3.597 4.093 ( -7.730 0.196 1.575) 7.891 5.056 ( 8.549 12.022 -0.875) 14.778 5.413 ( -6.694 10.922 -0.889) 12.841 5.695 ( 8.708 0.066 1.811) 8.894 5.832 ( 8.623 3.060 -1.034) 9.208 5.946 ( -0.912 -0.951 2.902) 3.187 6.106 ( -2.869 -0.868 -2.371) 3.822 10.118 ( 9.020 -13.324 -0.050) 16.090 10.615 ( 1.024 -10.892 -0.139) 10.941 10.894 ( -24.407 -21.788 0.940) 32.730 10.990 ( -18.301 -24.063 0.098) 30.232 16.405 ( 5.576 12.034 -6.453) 14.750 16.439 ( 3.684 10.584 -4.016) 11.905 ======================= Grid point 396 (81/112) ======================= q-point: (-0.50 0.33 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.949 ( -0.128 -2.516 5.920) 6.434 2.949 ( 0.128 -2.516 5.920) 6.434 3.375 ( -3.845 8.950 -5.571) 11.221 3.375 ( 3.845 8.950 -5.571) 11.221 3.921 ( -7.196 1.444 2.355) 7.708 3.921 ( 7.196 1.444 2.355) 7.708 5.244 ( -9.064 12.287 -1.458) 15.338 5.244 ( 9.064 12.287 -1.458) 15.338 5.844 ( -5.361 0.094 1.927) 5.698 5.844 ( 5.361 0.094 1.927) 5.698 6.020 ( -5.640 -0.186 -0.642) 5.679 6.020 ( 5.640 -0.186 -0.642) 5.679 10.423 ( -19.591 -19.355 0.198) 27.540 10.423 ( 19.591 -19.355 0.198) 27.540 10.714 ( -8.737 -17.552 -0.008) 19.607 10.714 ( 8.737 -17.552 -0.008) 19.607 16.470 ( -0.759 11.775 -5.189) 12.890 16.470 ( 0.759 11.775 -5.189) 12.890 ======================= Grid point 408 (82/112) ======================= q-point: ( 0.42 0.42 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.915 ( -0.708 -0.708 9.885) 9.935 2.922 ( -0.918 -0.918 7.392) 7.505 3.418 ( 9.346 9.346 -6.649) 14.795 3.515 ( 7.249 7.249 -4.985) 11.399 3.851 ( -0.089 -0.089 1.426) 1.431 4.032 ( -5.419 -5.419 0.798) 7.705 5.285 ( 10.235 10.235 -0.317) 14.478 5.605 ( 2.289 2.289 0.629) 3.298 5.655 ( 1.678 1.678 -0.849) 2.520 5.907 ( -3.241 -3.241 0.721) 4.640 5.938 ( 5.878 5.878 -0.238) 8.316 6.089 ( -1.088 -1.088 -0.307) 1.569 9.989 ( 0.915 0.915 -0.111) 1.299 10.431 ( -6.195 -6.195 -0.108) 8.761 10.490 ( -18.474 -18.474 -0.586) 26.133 10.557 ( -15.130 -15.130 1.064) 21.423 16.588 ( 5.725 5.725 -5.885) 10.010 16.600 ( 4.992 4.992 -4.875) 8.580 ======================= Grid point 409 (83/112) ======================= q-point: (-0.50 0.42 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.910 ( -0.213 -1.177 9.976) 10.048 2.910 ( 0.213 -1.177 9.976) 10.048 3.562 ( -3.339 8.254 -6.125) 10.807 3.562 ( 3.339 8.254 -6.125) 10.807 3.904 ( -5.584 -2.540 0.604) 6.164 3.904 ( 5.584 -2.540 0.604) 6.164 5.481 ( -8.434 10.402 -0.383) 13.398 5.481 ( 8.434 10.402 -0.383) 13.398 5.801 ( -6.705 -4.230 -0.010) 7.928 5.801 ( 6.705 -4.230 -0.010) 7.928 6.043 ( -3.655 1.757 0.305) 4.066 6.043 ( 3.655 1.757 0.305) 4.066 10.142 ( -13.112 -7.451 -0.241) 15.083 10.142 ( 13.112 -7.451 -0.241) 15.083 10.386 ( -2.393 -13.216 0.249) 13.434 10.386 ( 2.393 -13.216 0.249) 13.434 16.649 ( -0.270 5.620 -5.438) 7.825 16.649 ( 0.270 5.620 -5.438) 7.825 ======================= Grid point 428 (84/112) ======================= q-point: (-0.50 -0.50 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.899 ( 0.000 0.000 11.337) 11.337 2.899 ( 0.000 0.000 11.337) 11.337 3.669 ( 0.000 0.000 -6.567) 6.567 3.669 ( 0.000 0.000 -6.567) 6.567 3.857 ( -0.000 -0.000 0.219) 0.219 3.857 ( 0.000 0.000 0.219) 0.219 5.657 ( 0.000 0.000 0.347) 0.347 5.657 ( 0.000 0.000 0.347) 0.347 5.689 ( -0.000 -0.000 -0.843) 0.843 5.689 ( 0.000 0.000 -0.843) 0.843 6.065 ( 0.000 0.000 0.505) 0.505 6.065 ( 0.000 0.000 0.505) 0.505 10.085 ( 0.000 0.000 -0.845) 0.845 10.085 ( 0.000 0.000 -0.845) 0.845 10.224 ( 0.000 0.000 0.775) 0.775 10.224 ( 0.000 0.000 0.775) 0.775 16.707 ( 0.000 0.000 -5.529) 5.529 16.707 ( 0.000 0.000 -5.529) 5.529 ======================= Grid point 507 (85/112) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( -0.000 -0.000 6.739) 6.739 1.178 ( 0.000 0.000 6.739) 6.739 2.333 ( -0.000 -0.000 16.610) 16.610 2.947 ( 0.000 0.000 -3.202) 3.202 2.947 ( 0.000 0.000 -3.202) 3.202 3.786 ( 0.000 -0.000 0.909) 0.909 3.786 ( 0.000 0.000 0.909) 0.909 4.661 ( -0.000 -0.000 -12.138) 12.138 5.352 ( 0.000 0.000 -0.199) 0.199 5.352 ( 0.000 0.000 -0.199) 0.199 6.371 ( -0.000 0.000 -0.401) 0.401 7.118 ( -0.000 -0.000 2.190) 2.190 10.689 ( 0.000 0.000 -0.058) 0.058 10.689 ( 0.000 0.000 -0.058) 0.058 11.087 ( 0.000 0.000 0.075) 0.075 14.469 ( -0.000 -0.000 -0.170) 0.170 14.469 ( 0.000 0.000 -0.170) 0.170 16.389 ( 0.000 0.000 0.162) 0.162 ======================= Grid point 508 (86/112) ======================= q-point: ( 0.08 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( 14.865 0.000 5.895) 15.991 1.458 ( 22.385 0.000 9.249) 24.220 2.168 ( -10.211 0.000 7.005) 12.383 2.997 ( 4.654 0.000 -3.141) 5.615 3.046 ( 6.090 0.000 -1.016) 6.174 3.775 ( -0.960 0.000 0.880) 1.302 4.016 ( 20.234 0.000 3.119) 20.473 4.585 ( -6.151 0.000 -11.156) 12.739 5.318 ( -3.200 0.000 -0.197) 3.206 5.332 ( -1.809 0.000 -0.686) 1.935 6.365 ( -0.666 0.000 -0.287) 0.726 6.831 ( -20.121 0.000 4.175) 20.549 10.767 ( 7.402 0.000 -0.067) 7.403 11.071 ( -0.710 0.000 0.076) 0.714 11.446 ( 59.660 0.000 -5.076) 59.875 14.403 ( -7.212 0.000 -0.345) 7.220 14.417 ( -4.937 0.000 -0.168) 4.939 16.137 ( -21.584 0.000 0.924) 21.604 ======================= Grid point 509 (87/112) ======================= q-point: ( 0.17 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.728 ( 20.492 0.000 4.484) 20.977 1.780 ( 2.288 0.000 20.750) 20.876 2.212 ( 19.510 0.000 -13.556) 23.757 3.133 ( 8.240 0.000 -2.897) 8.735 3.154 ( 4.509 0.000 -1.310) 4.695 3.747 ( -1.708 0.000 0.778) 1.877 4.378 ( -0.164 0.000 1.479) 1.488 4.602 ( 21.255 0.000 -3.907) 21.611 5.220 ( -6.275 0.000 -0.196) 6.278 5.291 ( -1.382 0.000 -1.695) 2.187 6.340 ( -1.764 0.000 -0.004) 1.764 6.478 ( -12.848 0.000 4.346) 13.563 10.992 ( 14.102 0.000 -0.090) 14.102 11.046 ( -1.301 0.000 0.115) 1.306 12.719 ( 56.027 0.000 -5.973) 56.344 14.109 ( -22.093 0.000 -2.033) 22.186 14.264 ( -9.755 0.000 -0.163) 9.757 15.664 ( -19.972 0.000 1.310) 20.015 ======================= Grid point 510 (88/112) ======================= q-point: ( 0.25 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.825 ( 5.912 0.000 9.526) 11.211 2.158 ( 20.257 0.000 3.236) 20.514 2.658 ( 18.563 0.000 -11.160) 21.659 3.245 ( 4.451 0.000 -1.539) 4.709 3.319 ( 8.669 0.000 -2.224) 8.950 3.715 ( -0.689 0.000 0.445) 0.820 4.276 ( -6.787 0.000 -2.149) 7.119 5.060 ( -9.076 0.000 -0.205) 9.079 5.124 ( 23.375 0.000 5.323) 23.973 5.331 ( 7.306 0.000 -3.729) 8.203 6.283 ( -5.355 0.000 3.431) 6.360 6.295 ( -3.687 0.000 0.200) 3.693 11.030 ( 0.085 0.000 0.097) 0.128 11.343 ( 19.432 0.000 -0.117) 19.433 13.375 ( -22.116 0.000 11.495) 24.925 13.798 ( 23.527 0.000 -17.469) 29.304 14.014 ( -14.304 0.000 -0.156) 14.305 15.367 ( -9.722 0.000 0.776) 9.753 ======================= Grid point 511 (89/112) ======================= q-point: ( 0.33 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 301 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.053 ( 15.455 0.000 2.502) 15.656 2.554 ( 17.636 0.000 2.146) 17.766 2.925 ( 7.187 0.000 -9.449) 11.872 3.339 ( 4.570 0.000 -2.029) 5.000 3.421 ( -0.348 0.000 -0.554) 0.655 3.780 ( 8.226 0.000 -0.676) 8.254 4.087 ( -11.488 0.000 -2.501) 11.757 4.846 ( -11.430 0.000 -0.245) 11.432 5.477 ( 14.224 0.000 5.317) 15.186 5.651 ( 18.384 0.000 -1.343) 18.433 6.198 ( -2.760 0.000 2.855) 3.971 6.228 ( -3.112 0.000 -0.018) 3.113 11.068 ( 4.039 0.000 0.046) 4.039 11.786 ( 22.892 0.000 -0.137) 22.893 12.688 ( -34.380 0.000 3.306) 34.539 13.673 ( -18.368 0.000 -0.151) 18.369 14.327 ( 20.496 0.000 -7.078) 21.684 15.203 ( -7.068 0.000 0.133) 7.069 ======================= Grid point 512 (90/112) ======================= q-point: ( 0.42 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.425 ( 19.106 0.000 -1.017) 19.133 2.885 ( 14.255 0.000 1.269) 14.311 2.966 ( -3.211 0.000 -6.559) 7.303 3.332 ( -7.088 0.000 0.288) 7.094 3.439 ( 5.292 0.000 -3.116) 6.141 3.820 ( -13.283 0.000 -3.577) 13.756 4.018 ( 13.341 0.000 -0.865) 13.369 4.589 ( -13.145 0.000 -0.350) 13.149 5.769 ( 12.804 0.000 5.067) 13.770 5.958 ( 10.161 0.000 1.242) 10.237 6.134 ( -3.444 0.000 1.792) 3.883 6.185 ( -1.179 0.000 -0.456) 1.264 11.218 ( 10.875 0.000 0.085) 10.875 12.031 ( -28.177 0.000 1.326) 28.209 12.280 ( 24.290 0.000 -0.147) 24.291 13.256 ( -21.647 0.000 -0.149) 21.648 14.658 ( 12.448 0.000 -3.662) 12.975 15.051 ( -7.731 0.000 -0.667) 7.760 ======================= Grid point 513 (91/112) ======================= q-point: (-0.50 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.785 ( -14.025 0.000 -3.335) 14.416 2.785 ( 14.025 0.000 -3.335) 14.416 3.145 ( -10.782 0.000 0.684) 10.804 3.145 ( 10.782 0.000 0.684) 10.804 3.581 ( -9.027 0.000 -4.136) 9.929 3.581 ( 9.027 0.000 -4.136) 9.929 4.306 ( -13.976 0.000 -0.566) 13.987 4.306 ( 13.976 0.000 -0.566) 13.987 5.978 ( -6.950 0.000 5.295) 8.737 5.978 ( 6.950 0.000 5.295) 8.737 6.145 ( -3.211 0.000 -1.351) 3.484 6.145 ( 3.211 0.000 -1.351) 3.484 11.533 ( -19.575 0.000 0.428) 19.580 11.533 ( 19.575 0.000 0.428) 19.580 12.782 ( -23.760 0.000 -0.149) 23.760 12.782 ( 23.760 0.000 -0.149) 23.760 14.877 ( -9.149 0.000 -1.811) 9.326 14.877 ( 9.149 0.000 -1.811) 9.326 ======================= Grid point 521 (92/112) ======================= q-point: ( 0.08 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( 9.256 9.256 4.801) 13.943 1.708 ( 12.696 12.696 17.572) 25.123 2.102 ( -0.041 -0.041 -4.816) 4.817 2.982 ( 1.195 1.195 -2.410) 2.944 3.176 ( 7.862 7.862 -1.119) 11.175 3.950 ( 7.940 7.940 0.772) 11.255 4.043 ( 10.060 10.060 4.410) 14.895 4.520 ( -5.119 -5.119 -9.872) 12.242 5.262 ( -3.439 -3.439 -1.054) 4.977 5.358 ( 0.387 0.387 -0.448) 0.707 6.355 ( -0.953 -0.953 -0.287) 1.378 6.670 ( -12.657 -12.657 4.525) 18.463 10.643 ( -2.021 -2.021 0.203) 2.866 11.064 ( -1.374 -1.374 0.025) 1.944 12.142 ( 51.653 51.653 -6.586) 73.345 14.257 ( -10.167 -10.167 -0.217) 14.380 14.412 ( -5.379 -5.379 -0.652) 7.634 15.953 ( -15.283 -15.283 1.157) 21.645 ======================= Grid point 522 (93/112) ======================= q-point: ( 0.17 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( 17.862 2.257 5.444) 18.809 1.772 ( 1.027 -2.224 14.268) 14.477 2.370 ( 19.824 13.263 -10.720) 26.150 3.041 ( 4.220 -2.696 -1.786) 5.316 3.337 ( 7.805 10.015 -1.532) 12.789 3.946 ( -2.411 18.374 0.931) 18.555 4.355 ( -0.655 -1.867 0.609) 2.070 4.563 ( 22.303 -3.532 -1.678) 22.643 5.188 ( -3.440 -1.818 -1.697) 4.245 5.341 ( -1.654 3.251 -0.896) 3.756 6.324 ( -2.114 -1.577 -0.257) 2.649 6.415 ( -10.521 -5.593 4.167) 12.623 10.741 ( 10.435 -15.765 0.185) 18.907 11.026 ( -2.061 -2.399 0.034) 3.163 13.216 ( 45.893 37.747 -2.698) 59.484 13.966 ( -18.740 -12.048 -1.929) 22.362 14.164 ( -16.684 -10.841 -2.992) 20.121 15.648 ( -11.379 -0.574 1.020) 11.439 ======================= Grid point 523 (94/112) ======================= q-point: ( 0.25 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.818 ( 7.426 0.448 7.543) 10.594 2.152 ( 21.138 0.878 2.131) 21.264 2.742 ( 14.475 6.623 -9.526) 18.551 3.146 ( 5.642 -4.888 -1.395) 7.594 3.503 ( 7.683 11.643 -0.979) 13.984 3.889 ( -2.496 16.309 -0.051) 16.499 4.262 ( -6.268 -0.977 -1.214) 6.458 5.061 ( 8.876 -0.700 4.414) 9.937 5.131 ( 9.384 0.988 -0.995) 9.488 5.353 ( 5.268 2.297 -2.333) 6.203 6.249 ( -5.373 -3.224 3.540) 7.197 6.270 ( -3.135 -2.161 -0.478) 3.838 10.993 ( -0.639 -3.944 0.009) 3.995 11.040 ( 17.674 -22.800 0.058) 28.848 13.307 ( -32.312 -8.920 6.730) 34.190 13.770 ( -16.045 -19.943 1.366) 25.633 14.147 ( 28.384 28.638 -13.677) 42.578 15.492 ( -4.865 10.346 0.565) 11.447 ======================= Grid point 524 (95/112) ======================= q-point: ( 0.33 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.067 ( 15.874 2.218 1.496) 16.098 2.560 ( 17.705 1.256 1.154) 17.787 2.955 ( 6.346 2.283 -7.819) 10.325 3.265 ( 5.457 -5.352 -1.518) 7.792 3.591 ( -1.033 13.750 0.003) 13.788 3.907 ( 5.717 10.967 -0.144) 12.369 4.086 ( -10.330 0.573 -2.197) 10.576 4.915 ( -10.392 6.219 -0.657) 12.128 5.491 ( 14.191 1.081 5.623) 15.303 5.623 ( 17.828 -2.445 -1.872) 18.092 6.174 ( -2.343 -2.240 2.797) 4.281 6.204 ( -3.027 -2.155 -0.533) 3.754 11.018 ( 3.510 -4.936 -0.001) 6.057 11.455 ( 21.834 -26.799 -0.062) 34.567 12.596 ( -33.682 -8.750 2.748) 34.908 13.380 ( -20.544 -24.814 0.077) 32.215 14.647 ( 18.688 26.142 -6.538) 32.793 15.402 ( -4.448 16.028 0.014) 16.634 ======================= Grid point 525 (96/112) ======================= q-point: ( 0.42 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.436 ( 18.376 1.856 -1.575) 18.536 2.846 ( 6.929 -0.899 -1.650) 7.179 3.045 ( 5.017 4.353 -3.422) 7.472 3.349 ( 0.824 -4.345 -1.897) 4.812 3.512 ( -3.045 12.318 0.139) 12.689 3.814 ( -12.619 0.391 -0.920) 12.658 4.132 ( 12.138 9.829 -2.086) 15.757 4.674 ( -12.561 7.582 -0.960) 14.704 5.768 ( 11.899 -0.043 4.834) 12.843 5.930 ( 10.286 -2.627 1.125) 10.676 6.116 ( -3.101 -1.675 1.271) 3.746 6.166 ( -0.964 -1.703 -0.329) 1.985 11.159 ( 10.516 -5.709 0.060) 11.966 11.928 ( 15.613 -25.452 0.819) 29.871 11.959 ( -19.339 -10.714 0.236) 22.110 12.926 ( -22.985 -27.732 -0.092) 36.019 14.950 ( 11.404 23.858 -3.552) 26.681 15.294 ( -6.078 19.549 -0.747) 20.485 ======================= Grid point 526 (97/112) ======================= q-point: (-0.50 0.08 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.768 ( -11.922 -0.119 -3.144) 12.330 2.768 ( 11.922 -0.119 -3.144) 12.330 3.228 ( -9.794 4.498 -0.508) 10.790 3.228 ( 9.794 4.498 -0.508) 10.790 3.584 ( -8.421 2.447 -1.549) 8.905 3.584 ( 8.421 2.447 -1.549) 8.905 4.402 ( -13.336 8.597 -1.314) 15.921 4.402 ( 13.336 8.597 -1.314) 15.921 5.961 ( -6.218 -1.573 4.730) 7.969 5.961 ( 6.218 -1.573 4.730) 7.969 6.128 ( -3.135 -1.565 -1.147) 3.687 6.128 ( 3.135 -1.565 -1.147) 3.687 11.466 ( -19.178 -6.382 0.402) 20.216 11.466 ( 19.178 -6.382 0.402) 20.216 12.434 ( -24.150 -29.150 -0.150) 37.854 12.434 ( 24.150 -29.150 -0.150) 37.854 15.148 ( -8.042 21.978 -1.842) 23.475 15.148 ( 8.042 21.978 -1.842) 23.475 ======================= Grid point 535 (98/112) ======================= q-point: ( 0.17 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.753 ( 2.472 2.472 9.713) 10.324 1.883 ( 14.068 14.068 2.095) 20.005 2.660 ( 12.881 12.881 -8.966) 20.304 3.021 ( 0.743 0.743 -0.624) 1.222 3.540 ( 9.589 9.589 -1.407) 13.633 4.312 ( -1.477 -1.477 0.160) 2.095 4.413 ( 13.558 13.558 0.442) 19.179 4.494 ( 7.308 7.308 2.269) 10.581 5.168 ( 0.212 0.212 -2.223) 2.243 5.391 ( 1.250 1.250 -1.005) 2.034 6.275 ( -5.084 -5.084 2.323) 7.555 6.279 ( -4.534 -4.534 0.535) 6.434 10.526 ( -3.806 -3.806 0.386) 5.397 10.961 ( -3.375 -3.375 0.099) 4.773 13.631 ( -19.762 -19.762 -0.254) 27.949 13.638 ( -17.617 -17.617 12.142) 27.716 14.177 ( 30.151 30.151 -18.201) 46.362 15.669 ( 2.477 2.477 0.596) 3.553 ======================= Grid point 536 (99/112) ======================= q-point: ( 0.25 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.890 ( 10.636 6.985 4.094) 13.367 2.244 ( 19.217 8.398 1.073) 20.999 2.874 ( 7.663 5.270 -8.302) 12.466 3.069 ( 3.673 -2.338 -0.024) 4.354 3.737 ( 9.214 10.805 -0.626) 14.214 4.238 ( -6.157 -0.368 1.538) 6.357 4.343 ( -5.051 23.946 -0.206) 24.473 5.004 ( 25.061 -4.431 3.475) 25.685 5.188 ( 0.258 4.712 -2.009) 5.129 5.417 ( 3.299 3.129 -1.162) 4.694 6.162 ( -3.846 -4.634 3.214) 6.826 6.213 ( -3.278 -3.185 -1.496) 4.809 10.573 ( 7.396 -18.656 0.131) 20.068 10.907 ( -1.173 -4.800 0.201) 4.945 13.012 ( -33.104 -18.876 3.735) 38.291 13.241 ( -21.307 -28.888 0.775) 35.904 14.806 ( 25.923 31.093 -9.218) 41.518 15.728 ( 2.535 11.288 0.252) 11.572 ======================= Grid point 537 (100/112) ======================= q-point: ( 0.33 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 506 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.177 ( 16.298 8.570 -0.042) 18.414 2.630 ( 16.828 5.725 -0.020) 17.776 2.994 ( 4.488 1.176 -5.679) 7.333 3.160 ( 4.616 -4.226 -0.483) 6.277 3.881 ( 2.417 12.494 0.281) 12.729 4.067 ( -9.642 1.522 3.618) 10.410 4.270 ( 0.036 19.002 -3.195) 19.269 5.083 ( -8.042 9.559 -1.024) 12.533 5.485 ( 18.454 -2.839 4.613) 19.232 5.587 ( 12.353 0.250 -1.682) 12.469 6.114 ( -1.366 -3.240 2.706) 4.437 6.149 ( -2.548 -2.836 -1.759) 4.199 10.775 ( 9.815 -23.387 -0.245) 25.364 10.963 ( 8.745 -12.181 0.307) 14.998 12.331 ( -31.523 -16.590 2.070) 35.683 12.768 ( -24.060 -32.183 0.119) 40.183 15.234 ( 15.784 27.744 -5.595) 32.406 15.758 ( 0.112 16.724 -0.234) 16.726 ======================= Grid point 538 (101/112) ======================= q-point: ( 0.42 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.531 ( 16.704 7.433 -2.133) 18.407 2.877 ( 4.751 3.793 -2.235) 6.477 3.100 ( 7.057 1.003 -2.140) 7.442 3.241 ( 2.701 -4.973 -1.068) 5.759 3.810 ( -6.540 13.687 1.648) 15.258 3.860 ( -9.548 3.948 1.807) 10.489 4.393 ( 10.163 14.893 -2.552) 18.210 4.877 ( -11.220 11.451 -1.565) 16.108 5.767 ( 10.069 -0.177 4.342) 10.967 5.859 ( 10.694 -3.685 0.305) 11.315 6.071 ( -2.342 -2.514 0.476) 3.469 6.123 ( -0.652 -2.133 -0.218) 2.241 10.968 ( 10.820 -14.080 -0.034) 17.758 11.282 ( 19.888 -29.171 0.032) 35.306 11.730 ( -25.866 -14.128 0.958) 29.489 12.254 ( -25.072 -34.647 -0.060) 42.767 15.488 ( 9.339 25.589 -3.413) 27.452 15.729 ( -2.831 20.581 -0.965) 20.797 ======================= Grid point 539 (102/112) ======================= q-point: (-0.50 0.17 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.817 ( -9.455 4.880 -2.749) 10.989 2.817 ( 9.455 4.880 -2.749) 10.989 3.239 ( -3.896 -2.336 -1.444) 4.767 3.239 ( 3.896 -2.336 -1.444) 4.767 3.731 ( -1.132 9.773 1.838) 10.009 3.731 ( 1.132 9.773 1.838) 10.009 4.632 ( -12.071 12.943 -1.957) 17.807 4.632 ( 12.071 12.943 -1.957) 17.807 5.921 ( -4.380 -1.933 3.326) 5.830 5.921 ( 4.380 -1.933 3.326) 5.830 6.085 ( -3.183 -2.411 -0.708) 4.055 6.085 ( 3.183 -2.411 -0.708) 4.055 11.268 ( -18.340 -12.813 0.354) 22.375 11.268 ( 18.340 -12.813 0.354) 22.375 11.742 ( -23.791 -34.494 -0.125) 41.903 11.742 ( 23.791 -34.494 -0.125) 41.903 15.641 ( -5.663 23.436 -1.981) 24.191 15.641 ( 5.663 23.436 -1.981) 24.191 ======================= Grid point 549 (103/112) ======================= q-point: ( 0.25 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.103 ( 13.069 13.069 1.028) 18.510 2.488 ( 14.359 14.359 0.299) 20.309 2.957 ( 2.977 2.977 -7.273) 8.403 3.054 ( 0.886 0.886 1.423) 1.895 3.950 ( 9.378 9.378 -0.225) 13.264 4.190 ( -4.096 -4.096 2.619) 6.357 4.740 ( 3.640 3.640 1.396) 5.333 5.006 ( 14.245 14.245 0.341) 20.148 5.313 ( 5.607 5.607 0.268) 7.934 5.463 ( 2.143 2.143 -1.549) 3.404 6.083 ( -2.462 -2.462 3.094) 4.658 6.146 ( -2.991 -2.991 -2.635) 4.983 10.311 ( -6.294 -6.294 0.116) 8.902 10.816 ( -3.487 -3.487 0.200) 4.935 12.523 ( -28.162 -28.162 2.920) 39.934 12.648 ( -26.859 -26.859 -0.181) 37.985 15.368 ( 22.518 22.518 -6.581) 32.518 15.935 ( 8.297 8.297 -0.084) 11.734 ======================= Grid point 550 (104/112) ======================= q-point: ( 0.33 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.410 ( 15.826 13.258 -1.211) 20.681 2.797 ( 14.013 10.002 -0.531) 17.225 3.013 ( 2.979 1.009 -4.147) 5.204 3.099 ( 3.039 -1.530 1.279) 3.635 4.064 ( -6.210 -0.833 3.777) 7.316 4.099 ( 1.987 7.340 -0.182) 7.606 4.673 ( -2.634 16.884 -0.671) 17.101 5.300 ( -5.885 10.950 -0.580) 12.445 5.426 ( 19.947 -0.251 1.600) 20.013 5.598 ( 9.550 -0.542 -0.454) 9.576 6.055 ( -1.091 -2.208 2.332) 3.392 6.099 ( -1.148 -1.596 -2.410) 3.110 10.305 ( 5.414 -18.105 -0.041) 18.897 10.783 ( 0.834 -7.400 0.124) 7.448 11.920 ( -28.288 -22.608 1.592) 36.247 12.098 ( -26.671 -31.363 -0.045) 41.170 15.742 ( 13.874 20.722 -4.667) 25.370 16.065 ( 4.218 12.560 -0.572) 13.262 ======================= Grid point 551 (105/112) ======================= q-point: ( 0.42 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.731 ( 14.214 11.259 -1.958) 18.238 2.985 ( 2.891 5.660 -0.944) 6.426 3.119 ( 6.890 1.817 -1.634) 7.310 3.162 ( 2.742 -2.167 0.238) 3.503 3.921 ( -5.376 1.972 3.111) 6.517 4.044 ( -6.826 7.384 0.912) 10.097 4.728 ( 7.348 16.454 -1.542) 18.086 5.133 ( -9.503 12.856 -1.263) 16.037 5.754 ( 10.255 -0.820 3.404) 10.836 5.803 ( 10.063 -1.571 -1.012) 10.235 6.018 ( -1.995 -2.480 0.092) 3.184 6.090 ( -0.814 -0.835 -0.098) 1.170 10.521 ( 14.965 -24.262 -0.042) 28.506 10.868 ( 7.671 -13.697 0.017) 15.699 11.374 ( -24.181 -20.040 0.840) 31.417 11.554 ( -24.785 -31.369 -0.135) 39.979 15.962 ( 7.724 19.555 -3.254) 21.275 16.111 ( 0.225 15.757 -1.268) 15.810 ======================= Grid point 552 (106/112) ======================= q-point: (-0.50 0.25 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.953 ( -6.179 7.469 -0.941) 9.739 2.953 ( 6.179 7.469 -0.941) 9.739 3.196 ( -0.514 -0.721 -1.221) 1.508 3.196 ( 0.514 -0.721 -1.221) 1.508 3.905 ( -4.300 5.923 2.073) 7.608 3.905 ( 4.300 5.923 2.073) 7.608 4.922 ( -10.354 14.617 -1.535) 17.978 4.922 ( 10.354 14.617 -1.535) 17.978 5.890 ( -3.209 -1.080 1.650) 3.767 5.890 ( 3.209 -1.080 1.650) 3.767 6.037 ( -4.061 -1.947 -0.232) 4.510 6.037 ( 4.061 -1.947 -0.232) 4.510 10.904 ( -21.098 -23.138 0.281) 31.314 10.904 ( 21.098 -23.138 0.281) 31.314 11.116 ( -16.559 -23.284 -0.107) 28.572 11.116 ( 16.559 -23.284 -0.107) 28.572 16.077 ( -3.483 18.050 -2.158) 18.509 16.077 ( 3.483 18.050 -2.158) 18.509 ======================= Grid point 563 (107/112) ======================= q-point: ( 0.33 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 277 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.702 ( 14.219 14.219 -1.660) 20.177 3.014 ( 9.029 9.029 1.400) 12.846 3.043 ( 2.128 2.128 -2.829) 4.131 3.106 ( 3.027 3.027 0.746) 4.345 4.003 ( -4.183 -4.183 3.186) 6.719 4.192 ( 0.447 0.447 0.019) 0.633 4.904 ( 6.499 6.499 0.006) 9.191 5.508 ( 3.341 3.341 0.899) 4.810 5.528 ( 7.178 7.178 1.914) 10.331 5.581 ( 6.663 6.663 -3.053) 9.905 6.014 ( -2.024 -2.024 0.220) 2.870 6.091 ( 0.517 0.517 -0.486) 0.878 10.067 ( -4.526 -4.526 -0.034) 6.401 10.655 ( -4.560 -4.560 0.002) 6.449 11.421 ( -24.250 -24.250 1.099) 34.312 11.484 ( -27.798 -27.798 -0.133) 39.312 16.091 ( 13.018 13.018 -3.816) 18.802 16.273 ( 7.464 7.464 -1.036) 10.607 ======================= Grid point 564 (108/112) ======================= q-point: ( 0.42 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 504 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.965 ( 9.794 9.882 1.319) 13.976 3.074 ( 1.217 3.201 2.938) 4.512 3.132 ( 4.759 1.249 -0.853) 4.994 3.242 ( 5.937 7.978 -3.967) 10.706 3.924 ( -2.170 -1.549 2.198) 3.456 4.114 ( -6.980 -0.463 0.459) 7.010 5.041 ( 7.718 13.223 -0.430) 15.317 5.396 ( -7.687 12.143 -0.504) 14.380 5.725 ( 8.348 -3.100 0.838) 8.944 5.815 ( 10.733 3.878 -0.448) 11.421 5.967 ( -2.341 -2.549 -0.406) 3.485 6.091 ( -1.235 0.692 0.453) 1.486 10.117 ( 9.112 -13.349 -0.026) 16.163 10.613 ( 1.023 -10.958 -0.056) 11.005 10.908 ( -25.476 -23.105 0.293) 34.394 10.994 ( -18.046 -23.192 0.171) 29.386 16.294 ( 6.825 12.463 -3.045) 14.532 16.377 ( 2.601 9.886 -1.631) 10.351 ======================= Grid point 565 (109/112) ======================= q-point: (-0.50 0.33 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.073 ( -1.693 3.058 5.015) 6.113 3.073 ( 1.693 3.058 5.015) 6.113 3.255 ( -4.672 6.840 -5.020) 9.685 3.255 ( 4.672 6.840 -5.020) 9.685 3.963 ( -5.922 -0.201 1.239) 6.054 3.963 ( 5.922 -0.201 1.239) 6.054 5.220 ( -8.979 13.574 -0.683) 16.289 5.220 ( 8.979 13.574 -0.683) 16.289 5.864 ( -4.799 -1.933 0.194) 5.177 5.864 ( 4.799 -1.933 0.194) 5.177 6.020 ( -5.715 0.599 0.292) 5.753 6.020 ( 5.715 0.599 0.292) 5.753 10.426 ( -19.873 -19.661 0.071) 27.956 10.426 ( 19.873 -19.661 0.071) 27.956 10.714 ( -8.986 -17.410 0.015) 19.592 10.714 ( 8.986 -17.410 0.015) 19.592 16.384 ( -1.937 11.526 -2.317) 11.915 16.384 ( 1.937 11.526 -2.317) 11.915 ======================= Grid point 577 (110/112) ======================= q-point: ( 0.42 0.42 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 276 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.079 ( 2.388 2.388 6.765) 7.560 3.108 ( 0.526 0.526 6.875) 6.915 3.269 ( 9.469 9.469 -6.716) 14.981 3.402 ( 5.930 5.930 -4.716) 9.622 3.881 ( -1.493 -1.493 0.978) 2.327 4.042 ( -5.813 -5.813 0.165) 8.222 5.281 ( 10.259 10.259 -0.076) 14.509 5.615 ( 2.030 2.030 0.280) 2.884 5.638 ( 1.609 1.609 -0.545) 2.340 5.902 ( -3.737 -3.737 -0.518) 5.311 5.937 ( 6.476 6.476 0.004) 9.159 6.098 ( -0.553 -0.553 0.601) 0.986 9.987 ( 0.832 0.832 -0.064) 1.179 10.430 ( -6.030 -6.030 -0.031) 8.527 10.480 ( -18.654 -18.654 -0.266) 26.382 10.574 ( -15.401 -15.401 0.474) 21.786 16.487 ( 6.228 6.228 -2.773) 9.234 16.524 ( 4.314 4.314 -2.033) 6.431 ======================= Grid point 578 (111/112) ======================= q-point: (-0.50 0.42 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.108 ( -0.608 0.965 7.211) 7.301 3.108 ( 0.608 0.965 7.211) 7.301 3.425 ( -4.197 8.062 -5.640) 10.697 3.425 ( 4.197 8.062 -5.640) 10.697 3.915 ( -5.032 -3.724 0.291) 6.267 3.915 ( 5.032 -3.724 0.291) 6.267 5.475 ( -8.380 10.880 -0.160) 13.734 5.475 ( 8.380 10.880 -0.160) 13.734 5.796 ( -6.543 -4.636 -0.244) 8.023 5.796 ( 6.543 -4.636 -0.244) 8.023 6.052 ( -4.036 1.873 0.349) 4.463 6.052 ( 4.036 1.873 0.349) 4.463 10.138 ( -12.932 -7.910 -0.137) 15.160 10.138 ( 12.932 -7.910 -0.137) 15.160 10.391 ( -2.872 -12.875 0.139) 13.193 10.391 ( 2.872 -12.875 0.139) 13.193 16.559 ( -0.865 5.479 -2.428) 6.055 16.559 ( 0.865 5.479 -2.428) 6.055 ======================= Grid point 597 (112/112) ======================= q-point: (-0.50 -0.50 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 5.83e-04 5.83e-04 2.32e-04 2.32e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.118 ( 0.000 0.000 7.603) 7.603 3.118 ( 0.000 0.000 7.603) 7.603 3.527 ( 0.000 0.000 -5.536) 5.536 3.527 ( 0.000 0.000 -5.536) 5.536 3.859 ( -0.000 -0.000 -0.027) 0.027 3.859 ( 0.000 0.000 -0.027) 0.027 5.664 ( -0.000 -0.000 0.224) 0.224 5.664 ( 0.000 0.000 0.224) 0.224 5.673 ( -0.000 -0.000 -0.485) 0.485 5.673 ( 0.000 0.000 -0.485) 0.485 6.075 ( 0.000 0.000 0.283) 0.283 6.075 ( 0.000 0.000 0.283) 0.283 10.071 ( 0.000 0.000 -0.377) 0.377 10.071 ( 0.000 0.000 -0.377) 0.377 10.237 ( 0.000 0.000 0.342) 0.342 10.237 ( 0.000 0.000 0.342) 0.342 16.616 ( 0.000 0.000 -2.469) 2.469 16.616 ( 0.000 0.000 -2.469) 2.469 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/18144 10.0 712.203 712.203 868.679 0.000 -0.000 0.000 3/18144 20.0 312.962 312.962 158.907 0.000 0.000 0.000 3/18144 30.0 141.473 141.473 53.493 0.000 0.000 0.000 3/18144 40.0 79.572 79.572 27.163 0.000 0.000 0.000 3/18144 50.0 53.270 53.270 17.193 0.000 0.000 0.000 3/18144 60.0 40.054 40.054 12.420 0.000 0.000 0.000 3/18144 70.0 32.395 32.395 9.737 0.000 0.000 0.000 3/18144 80.0 27.443 27.443 8.045 0.000 0.000 0.000 3/18144 90.0 23.975 23.975 6.886 0.000 0.000 0.000 3/18144 100.0 21.397 21.397 6.041 0.000 0.000 0.000 3/18144 110.0 19.395 19.395 5.396 0.000 0.000 0.000 3/18144 120.0 17.787 17.787 4.886 0.000 0.000 0.000 3/18144 130.0 16.460 16.460 4.472 0.000 0.000 0.000 3/18144 140.0 15.342 15.342 4.128 0.000 0.000 0.000 3/18144 150.0 14.382 14.382 3.837 0.000 0.000 0.000 3/18144 160.0 13.547 13.547 3.587 0.000 0.000 0.000 3/18144 170.0 12.812 12.812 3.370 0.000 0.000 0.000 3/18144 180.0 12.158 12.158 3.179 0.000 0.000 0.000 3/18144 190.0 11.572 11.572 3.010 0.000 0.000 0.000 3/18144 200.0 11.042 11.042 2.859 0.000 0.000 0.000 3/18144 210.0 10.560 10.560 2.723 0.000 0.000 0.000 3/18144 220.0 10.121 10.121 2.599 0.000 0.000 0.000 3/18144 230.0 9.717 9.717 2.487 0.000 0.000 0.000 3/18144 240.0 9.344 9.344 2.385 0.000 0.000 0.000 3/18144 250.0 9.000 9.000 2.291 0.000 0.000 0.000 3/18144 260.0 8.680 8.680 2.204 0.000 0.000 0.000 3/18144 270.0 8.383 8.383 2.124 0.000 0.000 0.000 3/18144 280.0 8.105 8.105 2.049 0.000 0.000 0.000 3/18144 290.0 7.845 7.845 1.980 0.000 0.000 0.000 3/18144 300.0 7.601 7.601 1.915 0.000 0.000 0.000 3/18144 310.0 7.372 7.372 1.855 0.000 0.000 0.000 3/18144 320.0 7.156 7.156 1.798 0.000 0.000 0.000 3/18144 330.0 6.952 6.952 1.745 0.000 0.000 0.000 3/18144 340.0 6.760 6.760 1.694 0.000 0.000 0.000 3/18144 350.0 6.578 6.578 1.647 0.000 0.000 0.000 3/18144 360.0 6.405 6.405 1.602 0.000 0.000 0.000 3/18144 370.0 6.241 6.241 1.560 0.000 0.000 0.000 3/18144 380.0 6.085 6.085 1.519 0.000 0.000 0.000 3/18144 390.0 5.937 5.937 1.481 0.000 0.000 0.000 3/18144 400.0 5.796 5.796 1.445 0.000 0.000 0.000 3/18144 410.0 5.661 5.661 1.410 0.000 0.000 0.000 3/18144 420.0 5.532 5.532 1.377 0.000 0.000 0.000 3/18144 430.0 5.409 5.409 1.346 0.000 0.000 0.000 3/18144 440.0 5.292 5.292 1.316 0.000 0.000 0.000 3/18144 450.0 5.179 5.179 1.287 0.000 0.000 0.000 3/18144 460.0 5.071 5.071 1.260 0.000 0.000 0.000 3/18144 470.0 4.967 4.967 1.233 0.000 0.000 0.000 3/18144 480.0 4.867 4.867 1.208 0.000 0.000 0.000 3/18144 490.0 4.772 4.772 1.184 0.000 0.000 0.000 3/18144 500.0 4.680 4.680 1.161 0.000 0.000 0.000 3/18144 510.0 4.591 4.591 1.138 0.000 0.000 0.000 3/18144 520.0 4.506 4.506 1.117 0.000 0.000 0.000 3/18144 530.0 4.423 4.423 1.096 0.000 0.000 0.000 3/18144 540.0 4.344 4.344 1.076 0.000 0.000 0.000 3/18144 550.0 4.268 4.268 1.057 0.000 0.000 0.000 3/18144 560.0 4.194 4.194 1.038 0.000 0.000 0.000 3/18144 570.0 4.122 4.122 1.020 0.000 0.000 0.000 3/18144 580.0 4.053 4.053 1.003 0.000 0.000 0.000 3/18144 590.0 3.986 3.986 0.986 0.000 0.000 0.000 3/18144 600.0 3.922 3.922 0.970 0.000 0.000 0.000 3/18144 610.0 3.859 3.859 0.954 0.000 0.000 0.000 3/18144 620.0 3.799 3.799 0.939 0.000 0.000 0.000 3/18144 630.0 3.740 3.740 0.924 0.000 0.000 0.000 3/18144 640.0 3.683 3.683 0.910 0.000 0.000 0.000 3/18144 650.0 3.628 3.628 0.896 0.000 0.000 0.000 3/18144 660.0 3.574 3.574 0.883 0.000 0.000 0.000 3/18144 670.0 3.522 3.522 0.870 0.000 0.000 0.000 3/18144 680.0 3.471 3.471 0.857 0.000 0.000 0.000 3/18144 690.0 3.422 3.422 0.845 0.000 0.000 0.000 3/18144 700.0 3.374 3.374 0.833 0.000 0.000 0.000 3/18144 710.0 3.328 3.328 0.821 0.000 0.000 0.000 3/18144 720.0 3.282 3.282 0.810 0.000 0.000 0.000 3/18144 730.0 3.238 3.238 0.799 0.000 0.000 0.000 3/18144 740.0 3.195 3.195 0.789 0.000 0.000 0.000 3/18144 750.0 3.154 3.154 0.778 0.000 0.000 0.000 3/18144 760.0 3.113 3.113 0.768 0.000 0.000 0.000 3/18144 770.0 3.073 3.073 0.758 0.000 0.000 0.000 3/18144 780.0 3.035 3.035 0.749 0.000 0.000 0.000 3/18144 790.0 2.997 2.997 0.739 0.000 0.000 0.000 3/18144 800.0 2.960 2.960 0.730 0.000 0.000 0.000 3/18144 810.0 2.924 2.924 0.721 0.000 0.000 0.000 3/18144 820.0 2.889 2.889 0.712 0.000 0.000 0.000 3/18144 830.0 2.855 2.855 0.704 0.000 0.000 0.000 3/18144 840.0 2.821 2.821 0.696 0.000 0.000 0.000 3/18144 850.0 2.789 2.789 0.687 0.000 0.000 0.000 3/18144 860.0 2.757 2.757 0.680 0.000 0.000 0.000 3/18144 870.0 2.726 2.726 0.672 0.000 0.000 0.000 3/18144 880.0 2.695 2.695 0.664 0.000 0.000 0.000 3/18144 890.0 2.665 2.665 0.657 0.000 0.000 0.000 3/18144 900.0 2.636 2.636 0.650 0.000 0.000 0.000 3/18144 910.0 2.608 2.608 0.643 0.000 0.000 0.000 3/18144 920.0 2.580 2.580 0.636 0.000 0.000 0.000 3/18144 930.0 2.552 2.552 0.629 0.000 0.000 0.000 3/18144 940.0 2.526 2.526 0.622 0.000 0.000 0.000 3/18144 950.0 2.499 2.499 0.616 0.000 0.000 0.000 3/18144 960.0 2.474 2.474 0.609 0.000 0.000 0.000 3/18144 970.0 2.449 2.449 0.603 0.000 0.000 0.000 3/18144 980.0 2.424 2.424 0.597 0.000 0.000 0.000 3/18144 990.0 2.400 2.400 0.591 0.000 0.000 0.000 3/18144 1000.0 2.376 2.376 0.585 0.000 0.000 0.000 3/18144 Thermal conductivity related properties were written into "kappa-m12127.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:18:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|