----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:35:19]------------------------- 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 3.704376869999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.704376869999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.498512650000000 Atomic positions (fractional): *1 Lu 0.50000000000000 0.00000000000000 0.37198649360319 174.967 2 Lu 0.00000000000000 0.50000000000000 0.62801350639681 174.967 *3 Br 0.00000000000000 0.50000000000000 0.17920646968225 79.904 4 Br 0.50000000000000 0.00000000000000 0.82079353031775 79.904 *5 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 6 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.704376869999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.704376869999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.498512650000000 Atomic positions (fractional): *1 Lu 0.50000000000000 0.00000000000000 0.37198649360319 174.967 > 1 2 Lu 0.00000000000000 0.50000000000000 0.62801350639681 174.967 > 2 *3 Br 0.00000000000000 0.50000000000000 0.17920646968225 79.904 > 3 4 Br 0.50000000000000 0.00000000000000 0.82079353031775 79.904 > 4 *5 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 5 6 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 11.113130609999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.113130609999997 0.000000000000000 c 0.000000000000000 0.000000000000000 16.997025300000001 Atomic positions (fractional): *1 Lu 0.16666666666667 0.00000000000000 0.18599324680160 174.967 > 1 2 Lu 0.50000000000000 0.00000000000000 0.18599324680160 174.967 > 1 3 Lu 0.83333333333333 0.00000000000000 0.18599324680160 174.967 > 1 4 Lu 0.16666666666667 0.33333333333333 0.18599324680160 174.967 > 1 5 Lu 0.50000000000000 0.33333333333333 0.18599324680160 174.967 > 1 6 Lu 0.83333333333333 0.33333333333333 0.18599324680160 174.967 > 1 7 Lu 0.16666666666667 0.66666666666667 0.18599324680160 174.967 > 1 8 Lu 0.50000000000000 0.66666666666667 0.18599324680160 174.967 > 1 9 Lu 0.83333333333333 0.66666666666667 0.18599324680160 174.967 > 1 10 Lu 0.16666666666667 0.00000000000000 0.68599324680160 174.967 > 1 11 Lu 0.50000000000000 0.00000000000000 0.68599324680160 174.967 > 1 12 Lu 0.83333333333333 0.00000000000000 0.68599324680160 174.967 > 1 13 Lu 0.16666666666667 0.33333333333333 0.68599324680160 174.967 > 1 14 Lu 0.50000000000000 0.33333333333333 0.68599324680160 174.967 > 1 15 Lu 0.83333333333333 0.33333333333333 0.68599324680160 174.967 > 1 16 Lu 0.16666666666667 0.66666666666667 0.68599324680160 174.967 > 1 17 Lu 0.50000000000000 0.66666666666667 0.68599324680160 174.967 > 1 18 Lu 0.83333333333333 0.66666666666667 0.68599324680160 174.967 > 1 19 Lu 0.00000000000000 0.16666666666667 0.31400675319840 174.967 > 2 20 Lu 0.33333333333333 0.16666666666667 0.31400675319840 174.967 > 2 21 Lu 0.66666666666667 0.16666666666667 0.31400675319840 174.967 > 2 22 Lu 0.00000000000000 0.50000000000000 0.31400675319840 174.967 > 2 23 Lu 0.33333333333333 0.50000000000000 0.31400675319840 174.967 > 2 24 Lu 0.66666666666667 0.50000000000000 0.31400675319840 174.967 > 2 25 Lu 0.00000000000000 0.83333333333333 0.31400675319840 174.967 > 2 26 Lu 0.33333333333333 0.83333333333333 0.31400675319840 174.967 > 2 27 Lu 0.66666666666667 0.83333333333333 0.31400675319840 174.967 > 2 28 Lu 0.00000000000000 0.16666666666667 0.81400675319840 174.967 > 2 29 Lu 0.33333333333333 0.16666666666667 0.81400675319840 174.967 > 2 30 Lu 0.66666666666667 0.16666666666667 0.81400675319840 174.967 > 2 31 Lu 0.00000000000000 0.50000000000000 0.81400675319840 174.967 > 2 32 Lu 0.33333333333333 0.50000000000000 0.81400675319840 174.967 > 2 33 Lu 0.66666666666667 0.50000000000000 0.81400675319840 174.967 > 2 34 Lu 0.00000000000000 0.83333333333333 0.81400675319840 174.967 > 2 35 Lu 0.33333333333333 0.83333333333333 0.81400675319840 174.967 > 2 36 Lu 0.66666666666667 0.83333333333333 0.81400675319840 174.967 > 2 *37 Br 0.00000000000000 0.16666666666667 0.08960323484113 79.904 > 3 38 Br 0.33333333333333 0.16666666666667 0.08960323484113 79.904 > 3 39 Br 0.66666666666667 0.16666666666667 0.08960323484113 79.904 > 3 40 Br 0.00000000000000 0.50000000000000 0.08960323484113 79.904 > 3 41 Br 0.33333333333333 0.50000000000000 0.08960323484113 79.904 > 3 42 Br 0.66666666666667 0.50000000000000 0.08960323484113 79.904 > 3 43 Br 0.00000000000000 0.83333333333333 0.08960323484113 79.904 > 3 44 Br 0.33333333333333 0.83333333333333 0.08960323484113 79.904 > 3 45 Br 0.66666666666667 0.83333333333333 0.08960323484113 79.904 > 3 46 Br 0.00000000000000 0.16666666666667 0.58960323484113 79.904 > 3 47 Br 0.33333333333333 0.16666666666667 0.58960323484113 79.904 > 3 48 Br 0.66666666666667 0.16666666666667 0.58960323484113 79.904 > 3 49 Br 0.00000000000000 0.50000000000000 0.58960323484113 79.904 > 3 50 Br 0.33333333333333 0.50000000000000 0.58960323484113 79.904 > 3 51 Br 0.66666666666667 0.50000000000000 0.58960323484113 79.904 > 3 52 Br 0.00000000000000 0.83333333333333 0.58960323484113 79.904 > 3 53 Br 0.33333333333333 0.83333333333333 0.58960323484113 79.904 > 3 54 Br 0.66666666666667 0.83333333333333 0.58960323484113 79.904 > 3 55 Br 0.16666666666667 0.00000000000000 0.41039676515887 79.904 > 4 56 Br 0.50000000000000 0.00000000000000 0.41039676515887 79.904 > 4 57 Br 0.83333333333333 0.00000000000000 0.41039676515887 79.904 > 4 58 Br 0.16666666666667 0.33333333333333 0.41039676515887 79.904 > 4 59 Br 0.50000000000000 0.33333333333333 0.41039676515887 79.904 > 4 60 Br 0.83333333333333 0.33333333333333 0.41039676515887 79.904 > 4 61 Br 0.16666666666667 0.66666666666667 0.41039676515887 79.904 > 4 62 Br 0.50000000000000 0.66666666666667 0.41039676515887 79.904 > 4 63 Br 0.83333333333333 0.66666666666667 0.41039676515887 79.904 > 4 64 Br 0.16666666666667 0.00000000000000 0.91039676515887 79.904 > 4 65 Br 0.50000000000000 0.00000000000000 0.91039676515887 79.904 > 4 66 Br 0.83333333333333 0.00000000000000 0.91039676515887 79.904 > 4 67 Br 0.16666666666667 0.33333333333333 0.91039676515887 79.904 > 4 68 Br 0.50000000000000 0.33333333333333 0.91039676515887 79.904 > 4 69 Br 0.83333333333333 0.33333333333333 0.91039676515887 79.904 > 4 70 Br 0.16666666666667 0.66666666666667 0.91039676515887 79.904 > 4 71 Br 0.50000000000000 0.66666666666667 0.91039676515887 79.904 > 4 72 Br 0.83333333333333 0.66666666666667 0.91039676515887 79.904 > 4 *73 O 0.16666666666667 0.16666666666667 0.25000000000000 15.999 > 5 74 O 0.50000000000000 0.16666666666667 0.25000000000000 15.999 > 5 75 O 0.83333333333333 0.16666666666667 0.25000000000000 15.999 > 5 76 O 0.16666666666667 0.50000000000000 0.25000000000000 15.999 > 5 77 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 5 78 O 0.83333333333333 0.50000000000000 0.25000000000000 15.999 > 5 79 O 0.16666666666667 0.83333333333333 0.25000000000000 15.999 > 5 80 O 0.50000000000000 0.83333333333333 0.25000000000000 15.999 > 5 81 O 0.83333333333333 0.83333333333333 0.25000000000000 15.999 > 5 82 O 0.16666666666667 0.16666666666667 0.75000000000000 15.999 > 5 83 O 0.50000000000000 0.16666666666667 0.75000000000000 15.999 > 5 84 O 0.83333333333333 0.16666666666667 0.75000000000000 15.999 > 5 85 O 0.16666666666667 0.50000000000000 0.75000000000000 15.999 > 5 86 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 5 87 O 0.83333333333333 0.50000000000000 0.75000000000000 15.999 > 5 88 O 0.16666666666667 0.83333333333333 0.75000000000000 15.999 > 5 89 O 0.50000000000000 0.83333333333333 0.75000000000000 15.999 > 5 90 O 0.83333333333333 0.83333333333333 0.75000000000000 15.999 > 5 91 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 6 92 O 0.33333333333333 0.00000000000000 0.25000000000000 15.999 > 6 93 O 0.66666666666667 0.00000000000000 0.25000000000000 15.999 > 6 94 O 0.00000000000000 0.33333333333333 0.25000000000000 15.999 > 6 95 O 0.33333333333333 0.33333333333333 0.25000000000000 15.999 > 6 96 O 0.66666666666667 0.33333333333333 0.25000000000000 15.999 > 6 97 O 0.00000000000000 0.66666666666667 0.25000000000000 15.999 > 6 98 O 0.33333333333333 0.66666666666667 0.25000000000000 15.999 > 6 99 O 0.66666666666667 0.66666666666667 0.25000000000000 15.999 > 6 100 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 6 101 O 0.33333333333333 0.00000000000000 0.75000000000000 15.999 > 6 102 O 0.66666666666667 0.00000000000000 0.75000000000000 15.999 > 6 103 O 0.00000000000000 0.33333333333333 0.75000000000000 15.999 > 6 104 O 0.33333333333333 0.33333333333333 0.75000000000000 15.999 > 6 105 O 0.66666666666667 0.33333333333333 0.75000000000000 15.999 > 6 106 O 0.00000000000000 0.66666666666667 0.75000000000000 15.999 > 6 107 O 0.33333333333333 0.66666666666667 0.75000000000000 15.999 > 6 108 O 0.66666666666667 0.66666666666667 0.75000000000000 15.999 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4874291 0.0000000 0.0000000 0.0000000 4.4874291 0.0000000 0.0000000 0.0000000 3.6383996 -------------------------- Born effective charges -------------------------- 1 Lu 4.2277721 0.0000000 0.0000000 0.0000000 4.2277721 0.0000000 0.0000000 0.0000000 2.6436419 2 Lu 4.2277721 0.0000000 0.0000000 0.0000000 4.2277721 0.0000000 0.0000000 0.0000000 2.6436419 3 Br -1.4774417 0.0000000 0.0000000 0.0000000 -1.4774417 0.0000000 0.0000000 0.0000000 -0.7744672 4 Br -1.4774417 0.0000000 0.0000000 0.0000000 -1.4774417 0.0000000 0.0000000 0.0000000 -0.7744672 5 O -2.7503304 0.0000000 0.0000000 0.0000000 -2.7503304 0.0000000 0.0000000 0.0000000 -1.8691747 6 O -2.7503304 0.0000000 0.0000000 0.0000000 -2.7503304 0.0000000 0.0000000 0.0000000 -1.8691747 ---------------------------------------------------------------------------- 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: 0.157 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.163 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) 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 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 04:35:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:35:23]------------------------- 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 3.704376869999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.704376869999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.498512650000000 Atomic positions (fractional): 1 Lu 0.50000000000000 0.00000000000000 0.37198649360319 174.967 2 Lu 0.00000000000000 0.50000000000000 0.62801350639681 174.967 3 Br 0.00000000000000 0.50000000000000 0.17920646968225 79.904 4 Br 0.50000000000000 0.00000000000000 0.82079353031775 79.904 5 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 6 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.113130609999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.113130609999997 0.000000000000000 c 0.000000000000000 0.000000000000000 16.997025300000001 Atomic positions (fractional): 1 Lu 0.16666666666667 0.00000000000000 0.18599324680160 174.967 > 1 2 Lu 0.50000000000000 0.00000000000000 0.18599324680160 174.967 > 1 3 Lu 0.83333333333333 0.00000000000000 0.18599324680160 174.967 > 1 4 Lu 0.16666666666667 0.33333333333333 0.18599324680160 174.967 > 1 5 Lu 0.50000000000000 0.33333333333333 0.18599324680160 174.967 > 1 6 Lu 0.83333333333333 0.33333333333333 0.18599324680160 174.967 > 1 7 Lu 0.16666666666667 0.66666666666667 0.18599324680160 174.967 > 1 8 Lu 0.50000000000000 0.66666666666667 0.18599324680160 174.967 > 1 9 Lu 0.83333333333333 0.66666666666667 0.18599324680160 174.967 > 1 10 Lu 0.16666666666667 0.00000000000000 0.68599324680160 174.967 > 1 11 Lu 0.50000000000000 0.00000000000000 0.68599324680160 174.967 > 1 12 Lu 0.83333333333333 0.00000000000000 0.68599324680160 174.967 > 1 13 Lu 0.16666666666667 0.33333333333333 0.68599324680160 174.967 > 1 14 Lu 0.50000000000000 0.33333333333333 0.68599324680160 174.967 > 1 15 Lu 0.83333333333333 0.33333333333333 0.68599324680160 174.967 > 1 16 Lu 0.16666666666667 0.66666666666667 0.68599324680160 174.967 > 1 17 Lu 0.50000000000000 0.66666666666667 0.68599324680160 174.967 > 1 18 Lu 0.83333333333333 0.66666666666667 0.68599324680160 174.967 > 1 19 Lu 0.00000000000000 0.16666666666667 0.31400675319840 174.967 > 19 20 Lu 0.33333333333333 0.16666666666667 0.31400675319840 174.967 > 19 21 Lu 0.66666666666667 0.16666666666667 0.31400675319840 174.967 > 19 22 Lu 0.00000000000000 0.50000000000000 0.31400675319840 174.967 > 19 23 Lu 0.33333333333333 0.50000000000000 0.31400675319840 174.967 > 19 24 Lu 0.66666666666667 0.50000000000000 0.31400675319840 174.967 > 19 25 Lu 0.00000000000000 0.83333333333333 0.31400675319840 174.967 > 19 26 Lu 0.33333333333333 0.83333333333333 0.31400675319840 174.967 > 19 27 Lu 0.66666666666667 0.83333333333333 0.31400675319840 174.967 > 19 28 Lu 0.00000000000000 0.16666666666667 0.81400675319840 174.967 > 19 29 Lu 0.33333333333333 0.16666666666667 0.81400675319840 174.967 > 19 30 Lu 0.66666666666667 0.16666666666667 0.81400675319840 174.967 > 19 31 Lu 0.00000000000000 0.50000000000000 0.81400675319840 174.967 > 19 32 Lu 0.33333333333333 0.50000000000000 0.81400675319840 174.967 > 19 33 Lu 0.66666666666667 0.50000000000000 0.81400675319840 174.967 > 19 34 Lu 0.00000000000000 0.83333333333333 0.81400675319840 174.967 > 19 35 Lu 0.33333333333333 0.83333333333333 0.81400675319840 174.967 > 19 36 Lu 0.66666666666667 0.83333333333333 0.81400675319840 174.967 > 19 37 Br 0.00000000000000 0.16666666666667 0.08960323484113 79.904 > 37 38 Br 0.33333333333333 0.16666666666667 0.08960323484113 79.904 > 37 39 Br 0.66666666666667 0.16666666666667 0.08960323484113 79.904 > 37 40 Br 0.00000000000000 0.50000000000000 0.08960323484113 79.904 > 37 41 Br 0.33333333333333 0.50000000000000 0.08960323484113 79.904 > 37 42 Br 0.66666666666667 0.50000000000000 0.08960323484113 79.904 > 37 43 Br 0.00000000000000 0.83333333333333 0.08960323484113 79.904 > 37 44 Br 0.33333333333333 0.83333333333333 0.08960323484113 79.904 > 37 45 Br 0.66666666666667 0.83333333333333 0.08960323484113 79.904 > 37 46 Br 0.00000000000000 0.16666666666667 0.58960323484113 79.904 > 37 47 Br 0.33333333333333 0.16666666666667 0.58960323484113 79.904 > 37 48 Br 0.66666666666667 0.16666666666667 0.58960323484113 79.904 > 37 49 Br 0.00000000000000 0.50000000000000 0.58960323484113 79.904 > 37 50 Br 0.33333333333333 0.50000000000000 0.58960323484113 79.904 > 37 51 Br 0.66666666666667 0.50000000000000 0.58960323484113 79.904 > 37 52 Br 0.00000000000000 0.83333333333333 0.58960323484113 79.904 > 37 53 Br 0.33333333333333 0.83333333333333 0.58960323484113 79.904 > 37 54 Br 0.66666666666667 0.83333333333333 0.58960323484113 79.904 > 37 55 Br 0.16666666666667 0.00000000000000 0.41039676515887 79.904 > 55 56 Br 0.50000000000000 0.00000000000000 0.41039676515887 79.904 > 55 57 Br 0.83333333333333 0.00000000000000 0.41039676515887 79.904 > 55 58 Br 0.16666666666667 0.33333333333333 0.41039676515887 79.904 > 55 59 Br 0.50000000000000 0.33333333333333 0.41039676515887 79.904 > 55 60 Br 0.83333333333333 0.33333333333333 0.41039676515887 79.904 > 55 61 Br 0.16666666666667 0.66666666666667 0.41039676515887 79.904 > 55 62 Br 0.50000000000000 0.66666666666667 0.41039676515887 79.904 > 55 63 Br 0.83333333333333 0.66666666666667 0.41039676515887 79.904 > 55 64 Br 0.16666666666667 0.00000000000000 0.91039676515887 79.904 > 55 65 Br 0.50000000000000 0.00000000000000 0.91039676515887 79.904 > 55 66 Br 0.83333333333333 0.00000000000000 0.91039676515887 79.904 > 55 67 Br 0.16666666666667 0.33333333333333 0.91039676515887 79.904 > 55 68 Br 0.50000000000000 0.33333333333333 0.91039676515887 79.904 > 55 69 Br 0.83333333333333 0.33333333333333 0.91039676515887 79.904 > 55 70 Br 0.16666666666667 0.66666666666667 0.91039676515887 79.904 > 55 71 Br 0.50000000000000 0.66666666666667 0.91039676515887 79.904 > 55 72 Br 0.83333333333333 0.66666666666667 0.91039676515887 79.904 > 55 73 O 0.16666666666667 0.16666666666667 0.25000000000000 15.999 > 73 74 O 0.50000000000000 0.16666666666667 0.25000000000000 15.999 > 73 75 O 0.83333333333333 0.16666666666667 0.25000000000000 15.999 > 73 76 O 0.16666666666667 0.50000000000000 0.25000000000000 15.999 > 73 77 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 73 78 O 0.83333333333333 0.50000000000000 0.25000000000000 15.999 > 73 79 O 0.16666666666667 0.83333333333333 0.25000000000000 15.999 > 73 80 O 0.50000000000000 0.83333333333333 0.25000000000000 15.999 > 73 81 O 0.83333333333333 0.83333333333333 0.25000000000000 15.999 > 73 82 O 0.16666666666667 0.16666666666667 0.75000000000000 15.999 > 73 83 O 0.50000000000000 0.16666666666667 0.75000000000000 15.999 > 73 84 O 0.83333333333333 0.16666666666667 0.75000000000000 15.999 > 73 85 O 0.16666666666667 0.50000000000000 0.75000000000000 15.999 > 73 86 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 73 87 O 0.83333333333333 0.50000000000000 0.75000000000000 15.999 > 73 88 O 0.16666666666667 0.83333333333333 0.75000000000000 15.999 > 73 89 O 0.50000000000000 0.83333333333333 0.75000000000000 15.999 > 73 90 O 0.83333333333333 0.83333333333333 0.75000000000000 15.999 > 73 91 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 91 92 O 0.33333333333333 0.00000000000000 0.25000000000000 15.999 > 91 93 O 0.66666666666667 0.00000000000000 0.25000000000000 15.999 > 91 94 O 0.00000000000000 0.33333333333333 0.25000000000000 15.999 > 91 95 O 0.33333333333333 0.33333333333333 0.25000000000000 15.999 > 91 96 O 0.66666666666667 0.33333333333333 0.25000000000000 15.999 > 91 97 O 0.00000000000000 0.66666666666667 0.25000000000000 15.999 > 91 98 O 0.33333333333333 0.66666666666667 0.25000000000000 15.999 > 91 99 O 0.66666666666667 0.66666666666667 0.25000000000000 15.999 > 91 100 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 91 101 O 0.33333333333333 0.00000000000000 0.75000000000000 15.999 > 91 102 O 0.66666666666667 0.00000000000000 0.75000000000000 15.999 > 91 103 O 0.00000000000000 0.33333333333333 0.75000000000000 15.999 > 91 104 O 0.33333333333333 0.33333333333333 0.75000000000000 15.999 > 91 105 O 0.66666666666667 0.33333333333333 0.75000000000000 15.999 > 91 106 O 0.00000000000000 0.66666666666667 0.75000000000000 15.999 > 91 107 O 0.33333333333333 0.66666666666667 0.75000000000000 15.999 > 91 108 O 0.66666666666667 0.66666666666667 0.75000000000000 15.999 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4874291 0.0000000 0.0000000 0.0000000 4.4874291 0.0000000 0.0000000 0.0000000 3.6383996 -------------------------- Born effective charges -------------------------- 1 Lu 4.2277721 0.0000000 0.0000000 0.0000000 4.2277721 0.0000000 0.0000000 0.0000000 2.6436419 2 Lu 4.2277721 0.0000000 0.0000000 0.0000000 4.2277721 0.0000000 0.0000000 0.0000000 2.6436419 3 Br -1.4774417 0.0000000 0.0000000 0.0000000 -1.4774417 0.0000000 0.0000000 0.0000000 -0.7744672 4 Br -1.4774417 0.0000000 0.0000000 0.0000000 -1.4774417 0.0000000 0.0000000 0.0000000 -0.7744672 5 O -2.7503304 0.0000000 0.0000000 0.0000000 -2.7503304 0.0000000 0.0000000 0.0000000 -1.8691747 6 O -2.7503304 0.0000000 0.0000000 0.0000000 -2.7503304 0.0000000 0.0000000 0.0000000 -1.8691747 ---------------------------------------------------------------------------- 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 (xzx) -0.00000000 (xzx) -0.00000000 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) 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 2026-01-09 04:35:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:35:28]------------------------- 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 3.704376869999999 0.000000000000000 0.000000000000000 b 0.000000000000000 3.704376869999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.498512650000000 Atomic positions (fractional): 1 Lu 0.50000000000000 0.00000000000000 0.37198649360319 174.967 2 Lu 0.00000000000000 0.50000000000000 0.62801350639681 174.967 3 Br 0.00000000000000 0.50000000000000 0.17920646968225 79.904 4 Br 0.50000000000000 0.00000000000000 0.82079353031775 79.904 5 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 6 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 11.113130609999997 0.000000000000000 0.000000000000000 b 0.000000000000000 11.113130609999997 0.000000000000000 c 0.000000000000000 0.000000000000000 16.997025300000001 Atomic positions (fractional): 1 Lu 0.16666666666667 0.00000000000000 0.18599324680160 174.967 > 1 2 Lu 0.50000000000000 0.00000000000000 0.18599324680160 174.967 > 1 3 Lu 0.83333333333333 0.00000000000000 0.18599324680160 174.967 > 1 4 Lu 0.16666666666667 0.33333333333333 0.18599324680160 174.967 > 1 5 Lu 0.50000000000000 0.33333333333333 0.18599324680160 174.967 > 1 6 Lu 0.83333333333333 0.33333333333333 0.18599324680160 174.967 > 1 7 Lu 0.16666666666667 0.66666666666667 0.18599324680160 174.967 > 1 8 Lu 0.50000000000000 0.66666666666667 0.18599324680160 174.967 > 1 9 Lu 0.83333333333333 0.66666666666667 0.18599324680160 174.967 > 1 10 Lu 0.16666666666667 0.00000000000000 0.68599324680160 174.967 > 1 11 Lu 0.50000000000000 0.00000000000000 0.68599324680160 174.967 > 1 12 Lu 0.83333333333333 0.00000000000000 0.68599324680160 174.967 > 1 13 Lu 0.16666666666667 0.33333333333333 0.68599324680160 174.967 > 1 14 Lu 0.50000000000000 0.33333333333333 0.68599324680160 174.967 > 1 15 Lu 0.83333333333333 0.33333333333333 0.68599324680160 174.967 > 1 16 Lu 0.16666666666667 0.66666666666667 0.68599324680160 174.967 > 1 17 Lu 0.50000000000000 0.66666666666667 0.68599324680160 174.967 > 1 18 Lu 0.83333333333333 0.66666666666667 0.68599324680160 174.967 > 1 19 Lu 0.00000000000000 0.16666666666667 0.31400675319840 174.967 > 19 20 Lu 0.33333333333333 0.16666666666667 0.31400675319840 174.967 > 19 21 Lu 0.66666666666667 0.16666666666667 0.31400675319840 174.967 > 19 22 Lu 0.00000000000000 0.50000000000000 0.31400675319840 174.967 > 19 23 Lu 0.33333333333333 0.50000000000000 0.31400675319840 174.967 > 19 24 Lu 0.66666666666667 0.50000000000000 0.31400675319840 174.967 > 19 25 Lu 0.00000000000000 0.83333333333333 0.31400675319840 174.967 > 19 26 Lu 0.33333333333333 0.83333333333333 0.31400675319840 174.967 > 19 27 Lu 0.66666666666667 0.83333333333333 0.31400675319840 174.967 > 19 28 Lu 0.00000000000000 0.16666666666667 0.81400675319840 174.967 > 19 29 Lu 0.33333333333333 0.16666666666667 0.81400675319840 174.967 > 19 30 Lu 0.66666666666667 0.16666666666667 0.81400675319840 174.967 > 19 31 Lu 0.00000000000000 0.50000000000000 0.81400675319840 174.967 > 19 32 Lu 0.33333333333333 0.50000000000000 0.81400675319840 174.967 > 19 33 Lu 0.66666666666667 0.50000000000000 0.81400675319840 174.967 > 19 34 Lu 0.00000000000000 0.83333333333333 0.81400675319840 174.967 > 19 35 Lu 0.33333333333333 0.83333333333333 0.81400675319840 174.967 > 19 36 Lu 0.66666666666667 0.83333333333333 0.81400675319840 174.967 > 19 37 Br 0.00000000000000 0.16666666666667 0.08960323484113 79.904 > 37 38 Br 0.33333333333333 0.16666666666667 0.08960323484113 79.904 > 37 39 Br 0.66666666666667 0.16666666666667 0.08960323484113 79.904 > 37 40 Br 0.00000000000000 0.50000000000000 0.08960323484113 79.904 > 37 41 Br 0.33333333333333 0.50000000000000 0.08960323484113 79.904 > 37 42 Br 0.66666666666667 0.50000000000000 0.08960323484113 79.904 > 37 43 Br 0.00000000000000 0.83333333333333 0.08960323484113 79.904 > 37 44 Br 0.33333333333333 0.83333333333333 0.08960323484113 79.904 > 37 45 Br 0.66666666666667 0.83333333333333 0.08960323484113 79.904 > 37 46 Br 0.00000000000000 0.16666666666667 0.58960323484113 79.904 > 37 47 Br 0.33333333333333 0.16666666666667 0.58960323484113 79.904 > 37 48 Br 0.66666666666667 0.16666666666667 0.58960323484113 79.904 > 37 49 Br 0.00000000000000 0.50000000000000 0.58960323484113 79.904 > 37 50 Br 0.33333333333333 0.50000000000000 0.58960323484113 79.904 > 37 51 Br 0.66666666666667 0.50000000000000 0.58960323484113 79.904 > 37 52 Br 0.00000000000000 0.83333333333333 0.58960323484113 79.904 > 37 53 Br 0.33333333333333 0.83333333333333 0.58960323484113 79.904 > 37 54 Br 0.66666666666667 0.83333333333333 0.58960323484113 79.904 > 37 55 Br 0.16666666666667 0.00000000000000 0.41039676515887 79.904 > 55 56 Br 0.50000000000000 0.00000000000000 0.41039676515887 79.904 > 55 57 Br 0.83333333333333 0.00000000000000 0.41039676515887 79.904 > 55 58 Br 0.16666666666667 0.33333333333333 0.41039676515887 79.904 > 55 59 Br 0.50000000000000 0.33333333333333 0.41039676515887 79.904 > 55 60 Br 0.83333333333333 0.33333333333333 0.41039676515887 79.904 > 55 61 Br 0.16666666666667 0.66666666666667 0.41039676515887 79.904 > 55 62 Br 0.50000000000000 0.66666666666667 0.41039676515887 79.904 > 55 63 Br 0.83333333333333 0.66666666666667 0.41039676515887 79.904 > 55 64 Br 0.16666666666667 0.00000000000000 0.91039676515887 79.904 > 55 65 Br 0.50000000000000 0.00000000000000 0.91039676515887 79.904 > 55 66 Br 0.83333333333333 0.00000000000000 0.91039676515887 79.904 > 55 67 Br 0.16666666666667 0.33333333333333 0.91039676515887 79.904 > 55 68 Br 0.50000000000000 0.33333333333333 0.91039676515887 79.904 > 55 69 Br 0.83333333333333 0.33333333333333 0.91039676515887 79.904 > 55 70 Br 0.16666666666667 0.66666666666667 0.91039676515887 79.904 > 55 71 Br 0.50000000000000 0.66666666666667 0.91039676515887 79.904 > 55 72 Br 0.83333333333333 0.66666666666667 0.91039676515887 79.904 > 55 73 O 0.16666666666667 0.16666666666667 0.25000000000000 15.999 > 73 74 O 0.50000000000000 0.16666666666667 0.25000000000000 15.999 > 73 75 O 0.83333333333333 0.16666666666667 0.25000000000000 15.999 > 73 76 O 0.16666666666667 0.50000000000000 0.25000000000000 15.999 > 73 77 O 0.50000000000000 0.50000000000000 0.25000000000000 15.999 > 73 78 O 0.83333333333333 0.50000000000000 0.25000000000000 15.999 > 73 79 O 0.16666666666667 0.83333333333333 0.25000000000000 15.999 > 73 80 O 0.50000000000000 0.83333333333333 0.25000000000000 15.999 > 73 81 O 0.83333333333333 0.83333333333333 0.25000000000000 15.999 > 73 82 O 0.16666666666667 0.16666666666667 0.75000000000000 15.999 > 73 83 O 0.50000000000000 0.16666666666667 0.75000000000000 15.999 > 73 84 O 0.83333333333333 0.16666666666667 0.75000000000000 15.999 > 73 85 O 0.16666666666667 0.50000000000000 0.75000000000000 15.999 > 73 86 O 0.50000000000000 0.50000000000000 0.75000000000000 15.999 > 73 87 O 0.83333333333333 0.50000000000000 0.75000000000000 15.999 > 73 88 O 0.16666666666667 0.83333333333333 0.75000000000000 15.999 > 73 89 O 0.50000000000000 0.83333333333333 0.75000000000000 15.999 > 73 90 O 0.83333333333333 0.83333333333333 0.75000000000000 15.999 > 73 91 O 0.00000000000000 0.00000000000000 0.25000000000000 15.999 > 91 92 O 0.33333333333333 0.00000000000000 0.25000000000000 15.999 > 91 93 O 0.66666666666667 0.00000000000000 0.25000000000000 15.999 > 91 94 O 0.00000000000000 0.33333333333333 0.25000000000000 15.999 > 91 95 O 0.33333333333333 0.33333333333333 0.25000000000000 15.999 > 91 96 O 0.66666666666667 0.33333333333333 0.25000000000000 15.999 > 91 97 O 0.00000000000000 0.66666666666667 0.25000000000000 15.999 > 91 98 O 0.33333333333333 0.66666666666667 0.25000000000000 15.999 > 91 99 O 0.66666666666667 0.66666666666667 0.25000000000000 15.999 > 91 100 O 0.00000000000000 0.00000000000000 0.75000000000000 15.999 > 91 101 O 0.33333333333333 0.00000000000000 0.75000000000000 15.999 > 91 102 O 0.66666666666667 0.00000000000000 0.75000000000000 15.999 > 91 103 O 0.00000000000000 0.33333333333333 0.75000000000000 15.999 > 91 104 O 0.33333333333333 0.33333333333333 0.75000000000000 15.999 > 91 105 O 0.66666666666667 0.33333333333333 0.75000000000000 15.999 > 91 106 O 0.00000000000000 0.66666666666667 0.75000000000000 15.999 > 91 107 O 0.33333333333333 0.66666666666667 0.75000000000000 15.999 > 91 108 O 0.66666666666667 0.66666666666667 0.75000000000000 15.999 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.4874291 0.0000000 0.0000000 0.0000000 4.4874291 0.0000000 0.0000000 0.0000000 3.6383996 -------------------------- Born effective charges -------------------------- 1 Lu 4.2277721 0.0000000 0.0000000 0.0000000 4.2277721 0.0000000 0.0000000 0.0000000 2.6436419 2 Lu 4.2277721 0.0000000 0.0000000 0.0000000 4.2277721 0.0000000 0.0000000 0.0000000 2.6436419 3 Br -1.4774417 0.0000000 0.0000000 0.0000000 -1.4774417 0.0000000 0.0000000 0.0000000 -0.7744672 4 Br -1.4774417 0.0000000 0.0000000 0.0000000 -1.4774417 0.0000000 0.0000000 0.0000000 -0.7744672 5 O -2.7503304 0.0000000 0.0000000 0.0000000 -2.7503304 0.0000000 0.0000000 0.0000000 -1.8691747 6 O -2.7503304 0.0000000 0.0000000 0.0000000 -2.7503304 0.0000000 0.0000000 0.0000000 -1.8691747 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xzx) -0.00000000 (xzx) -0.00000000 (xxz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 13 13 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.85, Number of G-points: 299, Lambda: 0.18 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: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 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 1.843 ( 0.000 0.000 0.000) 0.000 1.843 ( -0.000 0.000 -0.000) 0.000 1.859 ( 0.000 0.000 -0.000) 0.000 1.859 ( 0.000 -0.000 -0.000) 0.000 3.506 ( -0.000 0.000 0.000) 0.000 3.506 ( 0.000 -0.000 -0.000) 0.000 3.596 ( 0.000 -0.000 -0.000) 0.000 3.973 ( -0.000 0.000 0.000) 0.000 5.726 ( 0.000 -0.000 0.000) 0.000 12.127 ( 0.000 0.000 0.000) 0.000 12.127 ( 0.000 0.000 0.000) 0.000 12.165 ( 0.000 0.000 0.000) 0.000 16.405 ( 0.000 -0.000 -0.000) 0.000 17.598 ( -0.000 0.000 0.000) 0.000 17.598 ( -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: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.204 ( 14.488 0.000 0.000) 14.488 0.542 ( 24.466 0.000 0.000) 24.466 0.921 ( 43.077 0.000 0.000) 43.077 1.823 ( -1.844 0.000 0.000) 1.844 1.877 ( 1.950 0.000 0.000) 1.950 1.985 ( 12.726 0.000 0.000) 12.726 2.976 ( -0.247 0.000 0.000) 0.247 3.496 ( -1.034 0.000 0.000) 1.034 3.619 ( 8.060 0.000 0.000) 8.060 3.653 ( 5.317 0.000 0.000) 5.317 4.012 ( 5.575 0.000 0.000) 5.575 5.662 ( -5.867 0.000 0.000) 5.867 12.158 ( -0.545 0.000 0.000) 0.545 12.239 ( 10.622 0.000 0.000) 10.622 15.705 ( 9.302 0.000 0.000) 9.302 16.179 ( -20.272 0.000 0.000) 20.272 17.541 ( -5.470 0.000 0.000) 5.470 17.655 ( 4.333 0.000 0.000) 4.333 ======================= Grid point 2 (3/112) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.588 ( 21.568 0.000 0.000) 21.568 0.979 ( 16.760 0.000 0.000) 16.760 1.762 ( 37.226 0.000 0.000) 37.226 1.768 ( -3.422 0.000 0.000) 3.422 1.959 ( 6.467 0.000 0.000) 6.467 2.318 ( 18.105 0.000 0.000) 18.105 2.974 ( 0.161 0.000 0.000) 0.161 3.463 ( -2.078 0.000 0.000) 2.078 3.695 ( -1.049 0.000 0.000) 1.049 3.797 ( 7.909 0.000 0.000) 7.909 4.292 ( 20.329 0.000 0.000) 20.329 5.506 ( -8.426 0.000 0.000) 8.426 12.148 ( -0.296 0.000 0.000) 0.296 12.560 ( 19.977 0.000 0.000) 19.977 15.634 ( -30.862 0.000 0.000) 30.862 15.952 ( 13.495 0.000 0.000) 13.495 17.371 ( -10.865 0.000 0.000) 10.865 17.731 ( 2.321 0.000 0.000) 2.321 ======================= Grid point 3 (4/112) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.071 ( 24.509 0.000 0.000) 24.509 1.221 ( 6.905 0.000 0.000) 6.905 1.685 ( -4.484 0.000 0.000) 4.484 2.156 ( 12.175 0.000 0.000) 12.175 2.440 ( 27.570 0.000 0.000) 27.570 2.695 ( 17.440 0.000 0.000) 17.440 2.986 ( 0.985 0.000 0.000) 0.985 3.409 ( -3.164 0.000 0.000) 3.164 3.628 ( -4.521 0.000 0.000) 4.521 3.944 ( 4.953 0.000 0.000) 4.953 4.756 ( 22.660 0.000 0.000) 22.660 5.357 ( -4.602 0.000 0.000) 4.602 12.156 ( 1.369 0.000 0.000) 1.369 13.052 ( 27.048 0.000 0.000) 27.048 14.946 ( -34.456 0.000 0.000) 34.456 16.233 ( 13.126 0.000 0.000) 13.126 17.091 ( -16.099 0.000 0.000) 16.099 17.736 ( -2.002 0.000 0.000) 2.002 ======================= Grid point 4 (5/112) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.303 ( 1.901 0.000 0.000) 1.901 1.587 ( -4.835 0.000 0.000) 4.835 1.589 ( 25.087 0.000 0.000) 25.087 2.431 ( 13.439 0.000 0.000) 13.439 2.877 ( 12.433 0.000 0.000) 12.433 3.020 ( 13.533 0.000 0.000) 13.533 3.034 ( 5.721 0.000 0.000) 5.721 3.331 ( -4.356 0.000 0.000) 4.356 3.529 ( -4.711 0.000 0.000) 4.711 3.950 ( -5.047 0.000 0.000) 5.047 5.190 ( 18.554 0.000 0.000) 18.554 5.359 ( 4.956 0.000 0.000) 4.956 12.217 ( 4.780 0.000 0.000) 4.780 13.663 ( 31.308 0.000 0.000) 31.308 14.236 ( -33.298 0.000 0.000) 33.298 16.491 ( 11.761 0.000 0.000) 11.761 16.704 ( -21.060 0.000 0.000) 21.060 17.646 ( -6.588 0.000 0.000) 6.588 ======================= Grid point 5 (6/112) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( 0.996 0.000 0.000) 0.996 1.490 ( -4.387 0.000 0.000) 4.387 2.100 ( 23.687 0.000 0.000) 23.687 2.695 ( 11.754 0.000 0.000) 11.754 2.952 ( -1.125 0.000 0.000) 1.125 3.227 ( -5.748 0.000 0.000) 5.748 3.229 ( 8.820 0.000 0.000) 8.820 3.247 ( 8.167 0.000 0.000) 8.167 3.446 ( -2.955 0.000 0.000) 2.955 3.758 ( -11.959 0.000 0.000) 11.959 5.508 ( 11.737 0.000 0.000) 11.737 5.518 ( 8.675 0.000 0.000) 8.675 12.366 ( 9.889 0.000 0.000) 9.889 13.584 ( -29.015 0.000 0.000) 29.015 14.333 ( 32.789 0.000 0.000) 32.789 16.219 ( -25.570 0.000 0.000) 25.570 16.730 ( 11.567 0.000 0.000) 11.567 17.469 ( -10.264 0.000 0.000) 10.264 ======================= Grid point 6 (7/112) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( 1.866 0.000 0.000) 1.866 1.409 ( -3.256 0.000 0.000) 3.256 2.552 ( 19.120 0.000 0.000) 19.120 2.854 ( -9.270 0.000 0.000) 9.270 2.915 ( 9.492 0.000 0.000) 9.492 3.090 ( -7.442 0.000 0.000) 7.442 3.352 ( 2.977 0.000 0.000) 2.977 3.355 ( 2.373 0.000 0.000) 2.373 3.424 ( 1.320 0.000 0.000) 1.320 3.524 ( -8.880 0.000 0.000) 8.880 5.661 ( 4.184 0.000 0.000) 4.184 5.669 ( 3.652 0.000 0.000) 3.652 12.636 ( 16.222 0.000 0.000) 16.222 13.043 ( -22.941 0.000 0.000) 22.941 15.009 ( 31.933 0.000 0.000) 31.933 15.648 ( -29.338 0.000 0.000) 29.338 16.977 ( 12.215 0.000 0.000) 12.215 17.233 ( -12.153 0.000 0.000) 12.153 ======================= Grid point 14 (8/112) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.287 ( 10.078 10.078 0.000) 14.252 0.771 ( 18.265 18.265 0.000) 25.831 1.244 ( 26.097 26.097 0.000) 36.906 1.882 ( 1.278 1.278 0.000) 1.807 1.958 ( 5.232 5.232 0.000) 7.399 1.975 ( 5.843 5.843 0.000) 8.264 3.018 ( 1.547 1.547 0.000) 2.188 3.551 ( 1.168 1.168 0.000) 1.652 3.688 ( 8.375 8.375 0.000) 11.844 3.717 ( 5.762 5.762 0.000) 8.148 4.024 ( 2.693 2.693 0.000) 3.808 5.607 ( -5.050 -5.050 0.000) 7.142 12.055 ( -3.409 -3.409 0.000) 4.820 12.163 ( -0.152 -0.152 0.000) 0.215 15.986 ( -17.890 -17.890 0.000) 25.301 15.999 ( 17.611 17.611 0.000) 24.905 17.359 ( -11.504 -11.504 0.000) 16.269 17.809 ( 8.389 8.389 0.000) 11.863 ======================= Grid point 15 (9/112) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.615 ( 20.038 4.238 0.000) 20.482 1.173 ( 17.731 15.013 0.000) 23.233 1.768 ( 17.895 5.525 0.000) 18.729 1.915 ( -3.002 13.120 0.000) 13.459 2.012 ( 16.504 2.352 0.000) 16.671 2.301 ( 18.141 -1.528 0.000) 18.205 3.029 ( 0.079 3.746 0.000) 3.747 3.535 ( -1.844 3.445 0.000) 3.907 3.784 ( -1.361 11.055 0.000) 11.139 3.865 ( 7.607 6.027 0.000) 9.705 4.259 ( 19.868 -3.139 0.000) 20.114 5.474 ( -6.961 -2.754 0.000) 7.486 12.099 ( 1.726 -8.663 0.000) 8.833 12.246 ( 12.339 -15.632 0.000) 19.915 15.485 ( -29.003 -14.007 0.000) 32.208 16.338 ( 15.408 28.408 0.000) 32.317 17.089 ( -14.753 -19.739 0.000) 24.642 17.951 ( 4.924 13.708 0.000) 14.565 ======================= Grid point 16 (10/112) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.070 ( 22.881 1.372 0.000) 22.922 1.428 ( 6.478 17.852 0.000) 18.991 1.848 ( -3.133 14.175 0.000) 14.517 2.045 ( 14.042 -6.528 0.000) 15.485 2.496 ( 23.793 2.323 0.000) 23.906 2.679 ( 17.467 -1.441 0.000) 17.527 3.033 ( 0.447 3.816 0.000) 3.842 3.486 ( -2.811 4.031 0.000) 4.914 3.700 ( -5.584 9.375 0.000) 10.912 3.991 ( 3.370 4.060 0.000) 5.276 4.722 ( 22.794 -3.102 0.000) 23.004 5.360 ( -2.892 0.516 0.000) 2.938 12.116 ( 1.160 -4.547 0.000) 4.693 12.641 ( 23.855 -30.586 0.000) 38.789 14.829 ( -33.229 -11.098 0.000) 35.034 16.641 ( 13.679 31.903 0.000) 34.712 16.738 ( -19.131 -26.179 0.000) 32.424 18.006 ( 0.328 18.314 0.000) 18.317 ======================= Grid point 17 (11/112) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.491 ( 0.921 16.538 0.000) 16.564 1.505 ( 15.229 -0.348 0.000) 15.233 1.831 ( 4.993 15.337 0.000) 16.129 2.359 ( 15.135 -5.086 0.000) 15.967 2.911 ( 14.888 1.304 0.000) 14.945 3.004 ( 13.476 -1.364 0.000) 13.545 3.055 ( 2.535 2.491 0.000) 3.554 3.421 ( -3.422 5.305 0.000) 6.313 3.573 ( -6.352 6.639 0.000) 9.188 3.965 ( -6.130 1.313 0.000) 6.269 5.161 ( 18.804 -2.689 0.000) 18.996 5.386 ( 5.322 2.668 0.000) 5.953 12.170 ( 4.404 -4.721 0.000) 6.456 13.198 ( 29.265 -36.760 0.000) 46.986 14.140 ( -32.468 -9.123 0.000) 33.725 16.294 ( -23.670 -31.450 0.000) 39.362 16.907 ( 12.084 32.945 0.000) 35.091 17.964 ( -4.389 22.529 0.000) 22.953 ======================= Grid point 18 (12/112) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.499 ( 0.263 15.019 0.000) 15.022 1.593 ( -1.697 8.854 0.000) 9.015 2.155 ( 20.836 5.838 0.000) 21.639 2.643 ( 11.541 -3.310 0.000) 12.006 3.028 ( 0.641 5.568 0.000) 5.605 3.219 ( 9.079 -0.839 0.000) 9.118 3.222 ( 6.568 -0.922 0.000) 6.633 3.344 ( -3.547 8.164 0.000) 8.902 3.456 ( -4.246 1.929 0.000) 4.664 3.764 ( -12.041 0.572 0.000) 12.055 5.485 ( 12.126 -2.071 0.000) 12.301 5.538 ( 7.854 1.932 0.000) 8.088 12.312 ( 9.516 -5.312 0.000) 10.899 13.503 ( -28.431 -7.757 0.000) 29.470 13.836 ( 31.703 -39.866 0.000) 50.935 15.759 ( -27.657 -35.839 0.000) 45.270 17.151 ( 11.591 32.936 0.000) 34.916 17.829 ( -8.353 26.374 0.000) 27.665 ======================= Grid point 19 (13/112) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.512 ( 1.108 13.718 0.000) 13.762 1.546 ( -2.177 12.075 0.000) 12.270 2.562 ( 16.811 1.595 0.000) 16.886 2.776 ( -1.562 -2.834 0.000) 3.236 3.055 ( 3.869 8.418 0.000) 9.265 3.184 ( -6.765 7.601 0.000) 10.175 3.349 ( 3.328 -0.171 0.000) 3.333 3.359 ( 2.016 0.947 0.000) 2.228 3.420 ( 1.155 -0.303 0.000) 1.195 3.526 ( -9.246 0.361 0.000) 9.253 5.656 ( 4.242 -1.140 0.000) 4.392 5.663 ( 3.345 0.237 0.000) 3.353 12.574 ( 15.844 -5.987 0.000) 16.938 12.972 ( -22.500 -6.765 0.000) 23.495 14.500 ( 31.995 -40.562 0.000) 51.662 15.152 ( -30.557 -39.064 0.000) 49.596 17.392 ( 11.618 31.859 0.000) 33.911 17.627 ( -10.811 29.604 0.000) 31.516 ======================= Grid point 28 (14/112) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( 14.533 14.533 0.000) 20.553 1.502 ( 16.611 16.611 0.000) 23.491 1.990 ( 4.313 4.313 0.000) 6.100 2.087 ( 14.696 14.696 0.000) 20.783 2.240 ( 7.871 7.871 0.000) 11.132 2.274 ( 8.056 8.056 0.000) 11.392 3.086 ( 1.588 1.588 0.000) 2.245 3.549 ( -1.138 -1.138 0.000) 1.610 4.005 ( 6.212 6.212 0.000) 8.785 4.149 ( 13.068 13.068 0.000) 18.481 4.171 ( 3.463 3.463 0.000) 4.897 5.411 ( -2.714 -2.714 0.000) 3.838 11.848 ( -6.454 -6.454 0.000) 9.127 12.153 ( -0.365 -0.365 0.000) 0.517 15.075 ( -24.715 -24.715 0.000) 34.953 16.643 ( -22.888 -22.888 0.000) 32.368 16.894 ( 23.521 23.521 0.000) 33.264 18.204 ( 10.192 10.192 0.000) 14.413 ======================= Grid point 29 (15/112) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( 19.526 9.337 0.000) 21.644 1.849 ( 13.505 18.308 0.000) 22.750 2.003 ( 3.415 5.841 0.000) 6.766 2.206 ( -2.011 18.960 0.000) 19.067 2.507 ( 20.876 -0.560 0.000) 20.883 2.640 ( 17.650 -2.089 0.000) 17.774 3.106 ( 0.702 2.744 0.000) 2.832 3.511 ( -2.315 -0.610 0.000) 2.394 4.018 ( -7.982 17.919 0.000) 19.616 4.076 ( -0.133 3.075 0.000) 3.078 4.644 ( 23.362 -3.380 0.000) 23.605 5.390 ( 1.298 2.671 0.000) 2.970 11.855 ( 5.123 -20.016 0.000) 20.661 12.202 ( 6.329 -8.064 0.000) 10.251 14.497 ( -29.996 -20.386 0.000) 36.267 16.138 ( -25.877 -30.737 0.000) 40.179 17.311 ( 17.016 29.798 0.000) 34.314 18.365 ( 5.226 15.408 0.000) 16.270 ======================= Grid point 30 (16/112) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.572 ( 16.814 6.674 0.000) 18.090 1.905 ( -1.454 21.104 0.000) 21.154 2.197 ( 2.353 19.088 0.000) 19.233 2.290 ( 17.114 -0.068 0.000) 17.114 2.900 ( 16.349 -1.818 0.000) 16.450 2.970 ( 13.682 -1.798 0.000) 13.800 3.123 ( 1.117 3.211 0.000) 3.400 3.460 ( -2.456 -0.132 0.000) 2.460 3.838 ( -9.176 15.771 0.000) 18.246 3.992 ( -7.611 0.976 0.000) 7.673 5.094 ( 19.418 -3.100 0.000) 19.664 5.468 ( 5.717 5.038 0.000) 7.620 11.979 ( 6.269 -16.044 0.000) 17.225 12.466 ( 19.114 -27.062 0.000) 33.131 13.865 ( -30.199 -17.072 0.000) 34.691 15.566 ( -29.215 -37.226 0.000) 47.321 17.618 ( 12.971 32.584 0.000) 35.071 18.421 ( 0.155 20.274 0.000) 20.275 ======================= Grid point 31 (17/112) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.803 ( 5.116 10.590 0.000) 11.761 1.874 ( -1.264 19.229 0.000) 19.271 2.359 ( 13.032 13.516 0.000) 18.776 2.608 ( 12.694 0.874 0.000) 12.724 3.129 ( 3.646 3.207 0.000) 4.856 3.196 ( 7.888 -1.381 0.000) 8.008 3.203 ( 8.773 -0.149 0.000) 8.774 3.417 ( -1.407 0.148 0.000) 1.415 3.644 ( -9.315 13.539 0.000) 16.434 3.786 ( -11.529 1.555 0.000) 11.633 5.434 ( 13.078 -2.394 0.000) 13.296 5.596 ( 5.744 3.553 0.000) 6.754 12.136 ( 9.426 -12.294 0.000) 15.492 12.959 ( 27.447 -40.046 0.000) 48.549 13.268 ( -26.808 -14.678 0.000) 30.564 14.929 ( -31.917 -42.181 0.000) 52.896 17.863 ( 10.851 32.911 0.000) 34.654 18.376 ( -4.275 24.714 0.000) 25.081 ======================= Grid point 32 (18/112) ======================= q-point: ( 0.46 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.847 ( 0.555 15.410 0.000) 15.420 1.855 ( -0.542 17.731 0.000) 17.739 2.645 ( 11.927 6.734 0.000) 13.697 2.768 ( 1.247 2.324 0.000) 2.637 3.206 ( 4.908 5.032 0.000) 7.029 3.284 ( -0.087 0.777 0.000) 0.781 3.353 ( 5.019 0.823 0.000) 5.086 3.413 ( 0.719 -0.418 0.000) 0.832 3.475 ( -5.183 10.464 0.000) 11.677 3.554 ( -9.488 2.930 0.000) 9.930 5.630 ( 5.728 -1.086 0.000) 5.830 5.675 ( 1.226 0.979 0.000) 1.569 12.388 ( 15.072 -11.948 0.000) 19.233 12.766 ( -21.317 -12.955 0.000) 24.945 13.577 ( 31.609 -45.016 0.000) 55.005 14.252 ( -32.948 -45.136 0.000) 55.882 18.074 ( 9.457 31.420 0.000) 32.813 18.252 ( -7.501 28.545 0.000) 29.514 ======================= Grid point 42 (19/112) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( 15.211 15.211 0.000) 21.511 2.062 ( 8.945 8.945 0.000) 12.650 2.318 ( 12.582 12.582 0.000) 17.794 2.542 ( 8.288 8.288 0.000) 11.721 2.578 ( 8.092 8.092 0.000) 11.444 2.619 ( 8.454 8.454 0.000) 11.955 3.147 ( 1.437 1.437 0.000) 2.032 3.484 ( -1.710 -1.710 0.000) 2.419 4.088 ( -2.130 -2.130 0.000) 3.013 4.248 ( -0.082 -0.082 0.000) 0.116 4.714 ( 13.492 13.492 0.000) 19.081 5.472 ( 5.012 5.012 0.000) 7.088 11.547 ( -7.529 -7.529 0.000) 10.648 12.122 ( -1.331 -1.331 0.000) 1.882 14.008 ( -26.005 -26.005 0.000) 36.776 15.477 ( -32.837 -32.837 0.000) 46.438 17.840 ( 21.272 21.272 0.000) 30.084 18.632 ( 10.134 10.134 0.000) 14.332 ======================= Grid point 43 (20/112) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.769 ( 15.235 11.772 0.000) 19.253 2.217 ( 3.513 7.511 0.000) 8.292 2.473 ( 9.148 18.371 0.000) 20.523 2.590 ( 1.438 18.006 0.000) 18.063 2.860 ( 16.750 -1.579 0.000) 16.824 2.938 ( 14.025 -0.959 0.000) 14.058 3.176 ( 1.547 1.949 0.000) 2.489 3.445 ( -1.947 -1.068 0.000) 2.220 3.993 ( -6.773 -1.115 0.000) 6.864 4.118 ( -9.449 9.009 0.000) 13.056 5.076 ( 18.084 2.742 0.000) 18.290 5.584 ( 5.375 5.803 0.000) 7.910 11.542 ( 6.291 -20.197 0.000) 21.154 12.144 ( 3.965 -8.316 0.000) 9.213 13.449 ( -27.119 -22.413 0.000) 35.182 14.777 ( -34.504 -38.404 0.000) 51.627 18.209 ( 14.704 24.104 0.000) 28.235 18.785 ( 4.626 14.601 0.000) 15.316 ======================= Grid point 44 (21/112) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.028 ( 8.963 11.182 0.000) 14.331 2.227 ( -1.117 13.511 0.000) 13.557 2.676 ( 6.983 15.895 0.000) 17.362 2.710 ( 11.316 9.168 0.000) 14.564 3.148 ( 9.474 0.015 0.000) 9.474 3.173 ( 8.451 -0.546 0.000) 8.469 3.231 ( 5.106 1.943 0.000) 5.464 3.410 ( -1.248 -0.616 0.000) 1.392 3.823 ( -9.112 1.781 0.000) 9.285 3.904 ( -10.639 10.199 0.000) 14.738 5.409 ( 13.423 0.524 0.000) 13.433 5.679 ( 3.338 4.220 0.000) 5.380 11.762 ( 13.635 -22.974 0.000) 26.715 12.317 ( 13.551 -20.759 0.000) 24.791 12.908 ( -24.509 -19.534 0.000) 31.341 14.051 ( -35.056 -41.729 0.000) 54.500 18.468 ( 10.506 24.976 0.000) 27.096 18.828 ( -0.339 18.534 0.000) 18.537 ======================= Grid point 45 (22/112) ======================= q-point: ( 0.46 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.147 ( 3.341 13.175 0.000) 13.592 2.196 ( -1.751 14.334 0.000) 14.440 2.836 ( 6.399 10.975 0.000) 12.705 2.874 ( 3.379 7.567 0.000) 8.287 3.258 ( 3.555 1.128 0.000) 3.730 3.284 ( 1.987 0.131 0.000) 1.991 3.377 ( 5.613 1.161 0.000) 5.732 3.404 ( 0.814 -0.374 0.000) 0.895 3.653 ( -5.312 5.890 0.000) 7.931 3.698 ( -8.271 9.747 0.000) 12.783 5.623 ( 7.123 0.642 0.000) 7.152 5.706 ( -1.071 2.072 0.000) 2.332 12.073 ( 16.119 -18.547 0.000) 24.573 12.444 ( -20.005 -17.642 0.000) 26.673 12.726 ( 25.515 -35.253 0.000) 43.518 13.341 ( -32.744 -41.651 0.000) 52.981 18.653 ( 7.481 24.076 0.000) 25.212 18.777 ( -4.345 21.793 0.000) 22.222 ======================= Grid point 56 (23/112) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.031 ( 12.673 12.673 0.000) 17.922 2.352 ( 5.905 5.905 0.000) 8.352 2.838 ( 6.370 6.370 0.000) 9.009 2.888 ( 13.353 13.353 0.000) 18.884 2.891 ( 6.782 6.782 0.000) 9.591 2.975 ( 8.654 8.654 0.000) 12.238 3.212 ( 1.742 1.742 0.000) 2.463 3.419 ( -1.353 -1.353 0.000) 1.914 3.943 ( -3.615 -3.615 0.000) 5.113 4.170 ( -3.349 -3.349 0.000) 4.736 5.229 ( 10.957 10.957 0.000) 15.495 5.694 ( 4.495 4.495 0.000) 6.358 11.271 ( -5.147 -5.147 0.000) 7.280 12.025 ( -3.479 -3.479 0.000) 4.920 12.961 ( -23.875 -23.875 0.000) 33.764 13.982 ( -37.946 -37.946 0.000) 53.664 18.625 ( 16.293 16.293 0.000) 23.042 19.025 ( 8.540 8.540 0.000) 12.077 ======================= Grid point 57 (24/112) ======================= q-point: ( 0.38 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.261 ( 8.827 10.847 0.000) 13.985 2.437 ( 1.994 7.634 0.000) 7.890 2.935 ( 5.909 9.929 0.000) 11.554 2.973 ( 4.256 11.488 0.000) 12.251 3.189 ( 10.416 5.183 0.000) 11.634 3.193 ( 8.903 3.252 0.000) 9.478 3.265 ( 4.865 1.516 0.000) 5.096 3.394 ( -0.819 -0.800 0.000) 1.144 3.848 ( -5.226 0.439 0.000) 5.245 4.034 ( -8.542 2.134 0.000) 8.805 5.470 ( 11.082 5.238 0.000) 12.257 5.761 ( 1.708 3.418 0.000) 3.821 11.327 ( 9.985 -15.910 0.000) 18.783 12.007 ( 2.137 -11.151 0.000) 11.354 12.483 ( -21.784 -20.670 0.000) 30.029 13.215 ( -35.403 -38.532 0.000) 52.327 18.900 ( 10.518 16.894 0.000) 19.900 19.143 ( 2.965 11.845 0.000) 12.211 ======================= Grid point 58 (25/112) ======================= q-point: ( 0.46 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.391 ( 4.016 10.293 0.000) 11.049 2.443 ( -1.162 9.609 0.000) 9.679 3.044 ( 3.453 7.541 0.000) 8.294 3.055 ( 2.420 8.897 0.000) 9.220 3.289 ( 2.681 2.003 0.000) 3.346 3.310 ( 1.713 2.409 0.000) 2.957 3.405 ( 2.349 1.153 0.000) 2.617 3.412 ( 4.392 3.032 0.000) 5.337 3.764 ( -1.016 4.258 0.000) 4.378 3.852 ( -8.053 4.822 0.000) 9.386 5.661 ( 7.023 2.931 0.000) 7.610 5.757 ( -2.272 2.638 0.000) 3.481 11.646 ( 19.222 -20.487 0.000) 28.093 12.057 ( -19.698 -18.791 0.000) 27.223 12.143 ( 12.067 -21.711 0.000) 24.839 12.550 ( -27.122 -34.102 0.000) 43.572 19.071 ( 6.060 16.246 0.000) 17.340 19.153 ( -1.825 14.478 0.000) 14.592 ======================= Grid point 70 (26/112) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.457 ( 7.556 7.556 0.000) 10.686 2.558 ( 3.890 3.890 0.000) 5.502 3.079 ( 5.103 5.103 0.000) 7.217 3.128 ( 4.491 4.491 0.000) 6.352 3.288 ( 1.683 1.683 0.000) 2.380 3.311 ( 5.328 5.328 0.000) 7.535 3.373 ( 9.558 9.558 0.000) 13.518 3.391 ( 1.907 1.907 0.000) 2.697 3.837 ( -1.341 -1.341 0.000) 1.896 4.008 ( -3.993 -3.993 0.000) 5.647 5.604 ( 6.976 6.976 0.000) 9.865 5.811 ( 1.254 1.254 0.000) 1.773 11.157 ( -0.099 -0.099 0.000) 0.140 11.828 ( -5.929 -5.929 0.000) 8.385 12.078 ( -17.862 -17.862 0.000) 25.261 12.467 ( -32.811 -32.811 0.000) 46.401 19.180 ( 10.277 10.277 0.000) 14.534 19.323 ( 5.672 5.672 0.000) 8.022 ======================= Grid point 71 (27/112) ======================= q-point: ( 0.46 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 340 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.568 ( 3.241 6.482 0.000) 7.247 2.599 ( 0.173 5.382 0.000) 5.385 3.167 ( 2.972 4.622 0.000) 5.495 3.188 ( 1.075 4.538 0.000) 4.664 3.320 ( 1.379 0.755 0.000) 1.573 3.338 ( -0.378 -0.037 0.000) 0.380 3.495 ( 5.047 6.839 0.000) 8.500 3.525 ( 3.453 7.056 0.000) 7.855 3.819 ( 0.866 1.020 0.000) 1.338 3.899 ( -5.714 -0.135 0.000) 5.715 5.734 ( 5.102 3.719 0.000) 6.314 5.807 ( -1.832 1.895 0.000) 2.636 11.315 ( 14.591 -10.003 0.000) 17.691 11.706 ( -20.183 -14.039 0.000) 24.586 11.776 ( 1.480 -14.144 0.000) 14.221 11.930 ( -15.683 -25.506 0.000) 29.941 19.335 ( 4.849 9.403 0.000) 10.579 19.383 ( 0.221 7.837 0.000) 7.840 ======================= Grid point 84 (28/112) ======================= q-point: ( 0.46 0.46 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.658 ( 2.284 2.284 0.000) 3.230 2.667 ( 1.336 1.336 0.000) 1.889 3.243 ( 2.502 2.502 0.000) 3.538 3.255 ( 1.575 1.575 0.000) 2.227 3.328 ( 0.108 0.108 0.000) 0.153 3.330 ( -0.353 -0.353 0.000) 0.499 3.627 ( 4.862 4.862 0.000) 6.875 3.650 ( 3.497 3.497 0.000) 4.945 3.821 ( 0.141 0.141 0.000) 0.199 3.861 ( -2.914 -2.914 0.000) 4.122 5.800 ( 2.411 2.411 0.000) 3.410 5.827 ( -0.086 -0.086 0.000) 0.121 11.253 ( 4.056 4.056 0.000) 5.737 11.458 ( -13.514 -13.514 0.000) 19.112 11.548 ( -6.851 -6.851 0.000) 9.688 11.561 ( -6.165 -6.165 0.000) 8.718 19.468 ( 3.528 3.528 0.000) 4.989 19.484 ( 1.985 1.985 0.000) 2.807 ======================= Grid point 169 (29/112) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.197 ( 0.000 0.000 9.266) 9.266 0.197 ( 0.000 0.000 9.266) 9.266 0.249 ( 0.000 0.000 11.631) 11.631 1.761 ( 0.000 0.000 -4.540) 4.540 1.761 ( -0.000 -0.000 -4.540) 4.540 1.929 ( 0.000 0.000 3.322) 3.322 1.929 ( 0.000 0.000 3.322) 3.322 3.506 ( -0.000 0.000 -0.023) 0.023 3.506 ( -0.000 -0.000 -0.023) 0.023 3.557 ( 0.000 0.000 -3.492) 3.492 4.404 ( -0.000 -0.000 2.124) 2.124 5.727 ( 0.000 0.000 0.068) 0.068 12.128 ( 0.000 0.000 0.092) 0.092 12.128 ( 0.000 0.000 0.092) 0.092 12.164 ( 0.000 0.000 -0.044) 0.044 17.598 ( -0.000 0.000 -0.008) 0.008 17.598 ( -0.000 0.000 -0.008) 0.008 17.922 ( 0.000 0.000 0.080) 0.080 ======================= Grid point 170 (30/112) ======================= q-point: ( 0.08 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.283 ( 7.486 0.000 6.361) 9.824 0.582 ( 23.290 0.000 3.620) 23.570 0.941 ( 41.897 0.000 1.906) 41.940 1.752 ( -0.886 0.000 -4.648) 4.732 1.934 ( 0.798 0.000 3.232) 3.329 1.969 ( 13.487 0.000 -1.831) 13.611 2.599 ( 24.782 0.000 -23.589) 34.214 3.495 ( -1.028 0.000 -0.017) 1.028 3.527 ( 0.059 0.000 -4.932) 4.933 3.633 ( 9.711 0.000 0.287) 9.715 4.283 ( -1.471 0.000 13.284) 13.365 5.649 ( -6.033 0.000 -0.874) 6.096 12.158 ( -0.513 0.000 -0.011) 0.513 12.240 ( 10.607 0.000 0.078) 10.607 14.061 ( 89.395 0.000 -68.860) 112.841 17.022 ( -48.855 0.000 20.146) 52.846 17.541 ( -5.470 0.000 -0.007) 5.470 17.730 ( 0.154 0.000 5.262) 5.264 ======================= Grid point 171 (31/112) ======================= q-point: ( 0.15 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( 19.820 0.000 -0.276) 19.821 1.010 ( 16.687 0.000 2.927) 16.942 1.720 ( -2.326 0.000 -4.151) 4.758 1.768 ( 36.795 0.000 0.647) 36.801 1.987 ( 5.102 0.000 2.180) 5.548 2.312 ( 18.339 0.000 -0.572) 18.348 2.876 ( 6.460 0.000 -8.859) 10.964 3.463 ( -2.069 0.000 -0.002) 2.069 3.583 ( 4.021 0.000 -7.998) 8.952 3.794 ( 4.645 0.000 0.441) 4.665 4.439 ( 15.793 0.000 10.630) 19.037 5.497 ( -7.999 0.000 -0.762) 8.035 12.148 ( -0.265 0.000 0.053) 0.270 12.560 ( 19.954 0.000 0.041) 19.954 15.222 ( 26.514 0.000 -27.410) 38.136 16.136 ( -30.793 0.000 8.424) 31.925 17.371 ( -10.865 0.000 -0.007) 10.865 17.754 ( 0.861 0.000 1.718) 1.922 ======================= Grid point 172 (32/112) ======================= q-point: ( 0.23 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( 24.082 0.000 -2.086) 24.172 1.249 ( 6.626 0.000 2.742) 7.171 1.655 ( -3.788 0.000 -2.883) 4.761 2.164 ( 11.594 0.000 0.655) 11.613 2.438 ( 27.045 0.000 -0.217) 27.046 2.689 ( 17.151 0.000 -0.546) 17.159 2.965 ( 3.251 0.000 -1.906) 3.768 3.409 ( -3.157 0.000 0.014) 3.157 3.615 ( -1.645 0.000 -1.625) 2.312 3.878 ( 3.759 0.000 -4.865) 6.148 4.842 ( 20.797 0.000 7.132) 21.986 5.356 ( -4.375 0.000 -0.061) 4.375 12.157 ( 1.359 0.000 0.077) 1.361 13.052 ( 27.026 0.000 -0.004) 27.026 14.994 ( -33.858 0.000 4.896) 34.211 16.114 ( 16.514 0.000 -11.159) 19.931 17.091 ( -16.102 0.000 -0.011) 16.102 17.740 ( -2.476 0.000 0.320) 2.496 ======================= Grid point 173 (33/112) ======================= q-point: ( 0.31 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.323 ( 1.473 0.000 1.984) 2.471 1.563 ( 25.046 0.000 -2.448) 25.165 1.568 ( -4.389 0.000 -1.812) 4.748 2.432 ( 13.316 0.000 0.091) 13.317 2.859 ( 11.813 0.000 -1.674) 11.931 2.994 ( 11.651 0.000 -1.314) 11.725 3.062 ( 8.161 0.000 1.510) 8.299 3.331 ( -4.355 0.000 0.022) 4.355 3.546 ( -4.017 0.000 1.718) 4.369 3.891 ( -3.731 0.000 -5.294) 6.477 5.244 ( 17.050 0.000 4.749) 17.699 5.360 ( 5.109 0.000 0.081) 5.110 12.217 ( 4.717 0.000 0.006) 4.717 13.663 ( 31.293 0.000 -0.040) 31.293 14.262 ( -34.559 0.000 2.543) 34.652 16.443 ( 14.288 0.000 -4.439) 14.961 16.704 ( -21.066 0.000 -0.019) 21.066 17.646 ( -6.660 0.000 -0.084) 6.661 ======================= Grid point 174 (34/112) ======================= q-point: ( 0.38 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( 0.602 0.000 1.130) 1.280 1.479 ( -4.039 0.000 -1.009) 4.163 2.074 ( 23.813 0.000 -2.332) 23.927 2.694 ( 11.738 0.000 -0.016) 11.738 2.944 ( -0.687 0.000 -0.753) 1.019 3.204 ( 7.752 0.000 -1.796) 7.957 3.227 ( -5.754 0.000 0.018) 5.754 3.247 ( 7.043 0.000 -0.308) 7.049 3.476 ( -2.117 0.000 2.757) 3.476 3.733 ( -10.165 0.000 -2.432) 10.452 5.507 ( 9.401 0.000 0.133) 9.402 5.552 ( 10.273 0.000 2.832) 10.656 12.365 ( 9.812 0.000 -0.137) 9.813 13.592 ( -29.633 0.000 0.711) 29.641 14.333 ( 32.784 0.000 -0.060) 32.784 16.219 ( -25.578 0.000 -0.033) 25.578 16.717 ( 12.542 0.000 -1.227) 12.602 17.468 ( -10.200 0.000 -0.052) 10.200 ======================= Grid point 175 (35/112) ======================= q-point: ( 0.46 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.360 ( 1.519 0.000 0.370) 1.564 1.406 ( -2.930 0.000 -0.319) 2.947 2.531 ( 19.486 0.000 -1.897) 19.578 2.844 ( -9.808 0.000 -0.919) 9.851 2.915 ( 9.499 0.000 -0.017) 9.499 3.090 ( -7.452 0.000 0.002) 7.452 3.300 ( 2.198 0.000 -3.159) 3.849 3.324 ( 0.468 0.000 -2.868) 2.906 3.475 ( 1.710 0.000 3.473) 3.871 3.546 ( -6.130 0.000 1.662) 6.351 5.664 ( 4.929 0.000 0.471) 4.952 5.690 ( 2.702 0.000 1.663) 3.172 12.634 ( 16.222 0.000 -0.227) 16.224 13.042 ( -23.151 0.000 -0.050) 23.152 15.008 ( 31.936 0.000 -0.061) 31.936 15.647 ( -29.346 0.000 -0.049) 29.346 16.976 ( 12.480 0.000 -0.130) 12.480 17.233 ( -12.135 0.000 0.058) 12.136 ======================= Grid point 183 (36/112) ======================= q-point: ( 0.08 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.317 ( 6.450 6.450 2.678) 9.507 0.789 ( 17.488 17.488 1.645) 24.787 1.260 ( 25.606 25.606 1.567) 36.246 1.833 ( 2.954 2.954 -3.570) 5.495 1.972 ( 6.550 6.550 -0.441) 9.273 1.993 ( 3.560 3.560 2.242) 5.511 2.799 ( 11.775 11.775 -17.432) 24.108 3.524 ( 1.282 1.282 -4.546) 4.894 3.585 ( 3.080 3.080 -2.664) 5.106 3.691 ( 8.489 8.489 0.257) 12.008 4.262 ( 0.213 0.213 13.292) 13.296 5.595 ( -4.876 -4.876 -0.950) 6.962 12.062 ( -3.236 -3.236 0.586) 4.613 12.158 ( -0.257 -0.257 -0.387) 0.531 14.880 ( 48.758 48.758 -51.087) 85.817 16.655 ( -28.991 -28.991 17.880) 44.728 17.359 ( -11.525 -11.525 -0.055) 16.298 17.851 ( 6.712 6.712 2.895) 9.924 ======================= Grid point 184 (37/112) ======================= q-point: ( 0.15 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.596 ( 18.896 3.026 -1.792) 19.220 1.188 ( 18.142 13.787 1.431) 22.831 1.766 ( 15.314 5.880 -0.231) 16.406 1.869 ( 2.559 11.689 -3.325) 12.420 2.058 ( 12.869 4.217 3.313) 13.941 2.299 ( 18.120 -1.246 -0.269) 18.165 2.960 ( 4.270 6.048 -6.505) 9.856 3.533 ( -1.138 3.134 -0.555) 3.380 3.655 ( 4.245 7.942 -8.510) 12.390 3.867 ( 4.937 8.478 0.515) 9.824 4.402 ( 14.785 -3.334 10.178) 18.256 5.469 ( -6.597 -2.529 -0.527) 7.085 12.106 ( 1.319 -7.729 0.680) 7.870 12.239 ( 12.656 -16.301 -0.624) 20.647 15.436 ( -6.570 2.872 -4.815) 8.637 16.225 ( 1.305 16.109 -9.040) 18.518 17.089 ( -14.743 -19.868 0.005) 24.740 17.966 ( 4.060 13.263 1.105) 13.915 ======================= Grid point 185 (38/112) ======================= q-point: ( 0.23 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( 22.621 0.786 -2.902) 22.820 1.452 ( 6.677 17.403 2.325) 18.785 1.818 ( -2.038 13.793 -2.831) 14.227 2.048 ( 13.233 -6.125 0.200) 14.583 2.505 ( 22.974 2.828 0.868) 23.164 2.674 ( 17.190 -1.351 -0.458) 17.249 3.018 ( 2.082 4.246 -1.455) 4.947 3.491 ( -2.683 4.459 0.460) 5.224 3.681 ( -2.497 8.422 -2.152) 9.044 3.933 ( 2.182 5.390 -4.254) 7.205 4.800 ( 20.936 -3.951 6.435) 22.256 5.360 ( -2.754 0.573 0.014) 2.813 12.119 ( 1.053 -4.275 0.267) 4.411 12.637 ( 23.948 -30.746 -0.295) 38.973 14.883 ( -34.497 -11.214 5.238) 36.651 16.532 ( 17.775 32.890 -10.091) 38.723 16.739 ( -19.056 -25.981 -0.047) 32.220 18.010 ( 0.031 18.258 0.254) 18.260 ======================= Grid point 186 (39/112) ======================= q-point: ( 0.31 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.459 ( 11.513 3.761 -2.423) 12.352 1.531 ( 5.126 12.071 1.966) 13.261 1.808 ( 4.702 15.403 -2.135) 16.246 2.357 ( 15.164 -5.166 -0.165) 16.021 2.901 ( 13.590 2.004 -0.956) 13.770 2.983 ( 11.809 -0.934 -1.365) 11.924 3.077 ( 5.275 1.859 1.532) 5.799 3.426 ( -3.521 6.033 0.459) 7.000 3.586 ( -5.645 5.894 1.353) 8.273 3.912 ( -5.011 2.007 -4.776) 7.207 5.208 ( 17.594 -3.286 4.231) 18.391 5.387 ( 5.344 2.639 0.035) 5.960 12.171 ( 4.309 -4.624 0.088) 6.321 13.197 ( 29.330 -36.785 -0.149) 47.047 14.164 ( -33.652 -9.374 2.305) 35.009 16.293 ( -23.660 -31.474 -0.085) 39.375 16.865 ( 14.223 33.417 -3.852) 36.521 17.964 ( -4.440 22.577 -0.006) 23.010 ======================= Grid point 187 (40/112) ======================= q-point: ( 0.38 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.505 ( 0.194 14.337 0.584) 14.350 1.588 ( -1.539 9.573 -0.389) 9.704 2.129 ( 20.962 5.793 -2.411) 21.881 2.642 ( 11.514 -3.304 -0.102) 11.980 3.019 ( 1.213 5.308 -0.837) 5.508 3.192 ( 7.699 -0.818 -1.673) 7.921 3.235 ( 6.203 -0.139 0.558) 6.230 3.344 ( -4.064 8.644 -0.081) 9.552 3.483 ( -3.401 1.338 2.528) 4.443 3.739 ( -10.528 0.712 -2.359) 10.812 5.506 ( 10.800 -1.299 1.717) 11.012 5.546 ( 8.560 0.846 0.947) 8.653 12.311 ( 9.430 -5.266 -0.092) 10.801 13.510 ( -28.950 -7.844 0.629) 30.001 13.835 ( 31.707 -39.817 -0.028) 50.899 15.759 ( -27.636 -35.848 -0.058) 45.264 17.138 ( 12.420 32.999 -1.147) 35.277 17.829 ( -8.326 26.408 -0.003) 27.690 ======================= Grid point 188 (41/112) ======================= q-point: ( 0.46 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.515 ( 0.923 13.642 0.309) 13.677 1.546 ( -1.987 12.336 -0.060) 12.495 2.542 ( 17.275 1.612 -1.868) 17.450 2.769 ( -2.229 -2.787 -0.645) 3.627 3.051 ( 4.043 8.270 -0.311) 9.211 3.182 ( -6.751 7.305 -0.162) 9.948 3.304 ( 2.397 0.718 -2.739) 3.710 3.334 ( 0.114 1.483 -2.367) 2.795 3.468 ( 1.611 -0.632 3.297) 3.724 3.543 ( -6.619 -0.077 1.349) 6.755 5.663 ( 4.327 -0.241 0.641) 4.381 5.677 ( 3.085 -0.841 1.317) 3.458 12.572 ( 15.838 -5.955 -0.195) 16.922 12.972 ( -22.686 -6.758 -0.043) 23.672 14.500 ( 31.998 -40.517 0.004) 51.629 15.152 ( -30.537 -39.042 -0.014) 49.566 17.390 ( 11.865 31.814 -0.194) 33.955 17.628 ( -10.831 29.584 0.025) 31.504 ======================= Grid point 197 (42/112) ======================= q-point: ( 0.15 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( 14.067 14.067 -3.580) 20.214 1.498 ( 16.210 16.210 -0.421) 22.929 1.991 ( 5.132 5.132 0.142) 7.259 2.082 ( 14.079 14.079 -0.432) 19.915 2.232 ( 7.435 7.435 -0.718) 10.540 2.298 ( 8.621 8.621 2.128) 12.377 3.058 ( 3.009 3.009 -2.607) 4.990 3.554 ( -0.552 -0.552 0.365) 0.861 3.830 ( 7.234 7.234 -10.540) 14.689 4.155 ( 13.078 13.078 0.545) 18.504 4.337 ( 1.826 1.826 9.834) 10.167 5.410 ( -2.523 -2.523 -0.094) 3.569 11.859 ( -6.423 -6.423 1.045) 9.144 12.146 ( -0.355 -0.355 -0.607) 0.788 15.142 ( -25.062 -25.062 6.573) 36.048 16.642 ( -22.896 -22.896 -0.122) 32.380 16.748 ( 26.999 26.999 -13.564) 40.521 18.211 ( 9.887 9.887 0.509) 13.992 ======================= Grid point 198 (43/112) ======================= q-point: ( 0.23 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.137 ( 19.667 9.117 -3.765) 22.002 1.851 ( 15.230 15.990 0.123) 22.083 2.007 ( 2.017 8.522 0.623) 8.780 2.188 ( -1.410 18.140 -1.672) 18.272 2.523 ( 20.115 -0.289 1.370) 20.164 2.639 ( 17.217 -1.710 -0.024) 17.302 3.099 ( 1.403 3.003 -0.689) 3.386 3.524 ( -2.029 -0.228 1.358) 2.452 3.913 ( -0.185 8.853 -7.167) 11.392 4.128 ( -6.485 14.299 2.431) 15.888 4.691 ( 22.105 -5.581 4.109) 23.166 5.391 ( 1.278 2.658 0.078) 2.950 11.866 ( 4.968 -19.988 0.969) 20.619 12.195 ( 6.393 -7.930 -0.625) 10.205 14.539 ( -31.420 -21.293 3.891) 38.154 16.137 ( -25.870 -30.739 -0.119) 40.177 17.237 ( 19.884 31.590 -6.841) 37.949 18.367 ( 5.109 15.368 0.183) 16.196 ======================= Grid point 199 (44/112) ======================= q-point: ( 0.31 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.538 ( 17.403 6.709 -3.036) 18.897 1.925 ( -1.430 20.877 1.956) 21.017 2.175 ( 2.704 18.753 -2.002) 19.052 2.290 ( 16.793 0.353 -0.124) 16.797 2.902 ( 15.571 -1.370 0.177) 15.632 2.958 ( 12.852 -1.389 -0.937) 12.961 3.132 ( 2.388 2.751 0.812) 3.732 3.477 ( -2.353 0.170 1.696) 2.906 3.822 ( -7.520 12.449 -1.665) 14.639 3.977 ( -8.463 5.185 -1.248) 10.003 5.124 ( 18.809 -4.132 2.737) 19.451 5.468 ( 5.698 5.023 -0.017) 7.596 11.984 ( 5.977 -15.811 0.447) 16.909 12.463 ( 19.329 -27.169 -0.266) 33.344 13.882 ( -31.050 -17.462 1.631) 35.660 15.565 ( -29.199 -37.216 -0.101) 47.304 17.587 ( 14.376 33.143 -2.819) 36.236 18.421 ( 0.130 20.310 0.078) 20.310 ======================= Grid point 200 (45/112) ======================= q-point: ( 0.38 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.785 ( 5.871 11.062 -1.460) 12.609 1.893 ( -1.485 18.713 1.634) 18.843 2.333 ( 12.960 13.624 -2.309) 18.945 2.609 ( 12.645 0.955 -0.029) 12.681 3.109 ( 4.049 2.649 -1.647) 5.112 3.172 ( 8.425 -1.026 -1.251) 8.579 3.237 ( 7.007 0.607 2.037) 7.322 3.437 ( -1.117 0.356 1.831) 2.174 3.642 ( -9.187 12.225 -0.139) 15.292 3.771 ( -10.964 2.859 -1.408) 11.418 5.454 ( 12.624 -2.872 1.791) 13.070 5.597 ( 5.882 3.538 0.090) 6.865 12.136 ( 9.283 -12.214 0.036) 15.342 12.959 ( 27.516 -40.030 0.009) 48.575 13.273 ( -27.194 -14.788 0.466) 30.959 14.929 ( -31.882 -42.166 -0.051) 52.863 17.852 ( 11.442 33.005 -0.996) 34.946 18.377 ( -4.288 24.738 0.055) 25.107 ======================= Grid point 201 (46/112) ======================= q-point: ( 0.46 0.15 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.844 ( 1.234 15.922 -0.136) 15.970 1.866 ( -1.123 17.472 0.830) 17.527 2.625 ( 12.492 6.761 -1.824) 14.321 2.762 ( 0.648 2.375 -0.554) 2.523 3.190 ( 4.757 4.011 -1.364) 6.370 3.263 ( -0.175 0.463 -1.881) 1.945 3.351 ( 4.104 3.310 0.488) 5.295 3.450 ( 1.614 -0.964 2.749) 3.330 3.464 ( -6.192 10.597 -0.767) 12.297 3.560 ( -8.121 2.524 0.387) 8.513 5.641 ( 5.391 -1.276 1.037) 5.636 5.680 ( 1.468 0.893 0.472) 1.782 12.386 ( 15.050 -11.909 -0.121) 19.192 12.766 ( -21.450 -12.943 -0.024) 25.053 13.578 ( 31.603 -44.987 0.075) 54.978 14.252 ( -32.909 -45.115 0.026) 55.842 18.071 ( 9.679 31.393 -0.264) 32.852 18.251 ( -7.567 28.528 -0.009) 29.515 ======================= Grid point 211 (47/112) ======================= q-point: ( 0.23 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( 15.455 15.455 -3.711) 22.169 2.061 ( 9.733 9.733 -0.173) 13.765 2.328 ( 11.870 11.870 0.966) 16.814 2.520 ( 8.208 8.208 -1.530) 11.709 2.566 ( 8.269 8.269 -1.173) 11.753 2.654 ( 8.312 8.312 2.617) 12.043 3.144 ( 1.612 1.612 -0.336) 2.304 3.504 ( -1.531 -1.531 1.916) 2.891 3.996 ( 0.059 0.059 -6.583) 6.583 4.333 ( -2.053 -2.053 5.774) 6.463 4.717 ( 13.393 13.393 0.332) 18.943 5.472 ( 4.978 4.978 0.005) 7.041 11.556 ( -7.665 -7.665 0.824) 10.872 12.117 ( -1.229 -1.229 -0.376) 1.778 14.031 ( -26.794 -26.794 2.131) 37.952 15.476 ( -32.819 -32.819 -0.100) 46.413 17.799 ( 22.591 22.591 -3.761) 32.169 18.633 ( 10.120 10.120 0.148) 14.313 ======================= Grid point 212 (48/112) ======================= q-point: ( 0.31 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.738 ( 15.892 12.012 -2.838) 20.122 2.234 ( 4.065 7.421 1.591) 8.609 2.473 ( 8.751 18.366 -0.073) 20.344 2.567 ( 1.807 17.360 -2.114) 17.582 2.871 ( 16.086 -1.066 0.853) 16.144 2.936 ( 13.383 -0.334 -0.090) 13.387 3.178 ( 2.078 1.731 0.211) 2.713 3.467 ( -1.932 -0.960 2.076) 2.994 3.937 ( -5.381 0.665 -4.298) 6.919 4.163 ( -10.947 8.005 3.140) 13.921 5.085 ( 18.178 1.880 0.806) 18.293 5.585 ( 5.433 5.862 0.027) 7.993 11.548 ( 6.090 -20.316 0.490) 21.215 12.142 ( 4.078 -8.188 -0.179) 9.150 13.459 ( -27.576 -22.727 0.926) 35.747 14.776 ( -34.484 -38.380 -0.064) 51.596 18.189 ( 15.435 24.563 -1.819) 29.067 18.786 ( 4.612 14.615 0.131) 15.326 ======================= Grid point 213 (49/112) ======================= q-point: ( 0.38 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.015 ( 9.870 11.330 -1.249) 15.078 2.243 ( -1.342 13.624 1.613) 13.785 2.651 ( 7.100 15.624 -2.108) 17.291 2.711 ( 11.120 9.251 -0.146) 14.466 3.135 ( 7.380 0.742 -1.242) 7.520 3.159 ( 8.672 0.041 -0.697) 8.700 3.258 ( 6.406 1.044 1.896) 6.762 3.431 ( -1.199 -0.599 2.033) 2.435 3.791 ( -8.128 2.849 -2.587) 8.993 3.925 ( -11.517 9.450 1.455) 14.969 5.417 ( 13.348 0.028 0.781) 13.371 5.681 ( 3.439 4.295 0.189) 5.506 11.763 ( 13.460 -23.015 0.107) 26.663 12.317 ( 13.657 -20.691 0.049) 24.792 12.911 ( -24.730 -19.602 0.293) 31.558 14.051 ( -35.022 -41.710 -0.014) 54.464 18.459 ( 10.870 25.076 -0.805) 27.343 18.829 ( -0.382 18.535 0.081) 18.539 ======================= Grid point 214 (50/112) ======================= q-point: ( 0.46 0.23 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.149 ( 3.898 13.330 0.196) 13.890 2.207 ( -2.091 14.475 1.032) 14.662 2.816 ( 6.996 10.968 -1.738) 13.125 2.869 ( 2.815 7.579 -0.546) 8.103 3.234 ( 3.612 1.310 -1.809) 4.246 3.267 ( 1.343 0.501 -1.499) 2.074 3.401 ( 5.355 1.166 2.127) 5.879 3.431 ( 1.237 -0.749 2.170) 2.608 3.639 ( -4.421 6.369 -1.155) 7.839 3.704 ( -8.936 9.403 0.414) 12.979 5.629 ( 7.018 0.420 0.598) 7.056 5.711 ( -0.963 2.047 0.391) 2.296 12.072 ( 16.102 -18.559 -0.084) 24.571 12.444 ( -20.100 -17.630 -0.000) 26.736 12.727 ( 25.503 -35.199 0.144) 43.467 13.341 ( -32.694 -41.626 0.069) 52.931 18.650 ( 7.664 24.063 -0.302) 25.256 18.777 ( -4.439 21.770 -0.046) 22.218 ======================= Grid point 225 (51/112) ======================= q-point: ( 0.31 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.009 ( 13.227 13.227 -2.086) 18.822 2.371 ( 6.100 6.100 1.885) 8.830 2.819 ( 6.504 6.504 -1.553) 9.328 2.833 ( 9.382 9.382 -3.127) 13.632 2.930 ( 10.667 10.667 1.635) 15.174 2.994 ( 8.146 8.146 1.540) 11.623 3.212 ( 1.817 1.817 0.040) 2.570 3.442 ( -1.366 -1.366 2.132) 2.877 3.911 ( -2.821 -2.821 -2.805) 4.877 4.197 ( -4.188 -4.188 2.282) 6.347 5.229 ( 10.904 10.904 -0.003) 15.421 5.696 ( 4.590 4.590 0.189) 6.494 11.273 ( -5.301 -5.301 0.212) 7.499 12.026 ( -3.376 -3.376 0.046) 4.775 12.966 ( -24.047 -24.047 0.460) 34.010 13.981 ( -37.933 -37.933 -0.027) 53.646 18.613 ( 16.596 16.596 -1.091) 23.495 19.026 ( 8.521 8.521 0.129) 12.051 ======================= Grid point 226 (52/112) ======================= q-point: ( 0.38 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.253 ( 9.583 11.206 -0.777) 14.766 2.457 ( 1.824 7.765 1.915) 8.203 2.922 ( 5.791 9.793 -1.230) 11.444 2.951 ( 4.929 10.915 -1.991) 12.140 3.184 ( 7.519 4.645 -0.375) 8.846 3.195 ( 9.394 4.640 0.254) 10.480 3.278 ( 6.178 1.164 1.022) 6.370 3.416 ( -0.812 -0.772 2.038) 2.326 3.829 ( -4.682 0.866 -1.708) 5.058 4.046 ( -9.110 1.831 1.047) 9.351 5.471 ( 11.174 5.049 0.100) 12.262 5.765 ( 1.756 3.480 0.334) 3.912 11.326 ( 9.880 -15.999 -0.047) 18.803 12.009 ( 2.203 -11.072 0.212) 11.291 12.485 ( -21.878 -20.678 0.220) 30.105 13.215 ( -35.378 -38.539 0.001) 52.315 18.893 ( 10.710 16.981 -0.625) 20.086 19.143 ( 2.906 11.815 0.054) 12.168 ======================= Grid point 227 (53/112) ======================= q-point: ( 0.46 0.31 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.397 ( 4.560 10.504 0.530) 11.463 2.457 ( -1.497 9.782 1.369) 9.990 3.030 ( 3.593 8.124 -1.374) 8.989 3.042 ( 2.556 8.094 -1.172) 8.569 3.275 ( 2.865 2.818 -1.049) 4.153 3.301 ( 1.214 2.756 -0.809) 3.118 3.426 ( 2.924 1.543 1.686) 3.711 3.428 ( 3.403 1.630 1.428) 4.035 3.757 ( -0.404 4.451 -0.665) 4.519 3.855 ( -8.422 4.750 0.269) 9.673 5.664 ( 7.095 2.814 0.263) 7.637 5.761 ( -2.294 2.622 0.358) 3.503 11.644 ( 19.238 -20.522 -0.149) 28.130 12.058 ( -19.820 -18.778 0.021) 27.303 12.146 ( 12.044 -21.653 0.268) 24.779 12.552 ( -27.024 -34.083 0.114) 43.497 19.068 ( 6.194 16.243 -0.318) 17.387 19.152 ( -1.922 14.447 -0.097) 14.575 ======================= Grid point 239 (54/112) ======================= q-point: ( 0.38 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.458 ( 8.062 8.062 0.098) 11.402 2.579 ( 3.818 3.818 1.991) 5.755 3.065 ( 5.182 5.182 -1.332) 7.448 3.105 ( 4.735 4.735 -2.150) 7.033 3.285 ( 2.267 2.267 -0.044) 3.207 3.313 ( 4.587 4.587 0.121) 6.489 3.379 ( 9.315 9.315 0.583) 13.187 3.414 ( 1.628 1.628 1.948) 3.016 3.826 ( -1.019 -1.019 -1.049) 1.782 4.014 ( -4.251 -4.251 0.544) 6.037 5.604 ( 7.017 7.017 -0.009) 9.924 5.816 ( 1.251 1.251 0.396) 1.813 11.155 ( -0.138 -0.138 -0.178) 0.264 11.831 ( -5.894 -5.894 0.325) 8.342 12.081 ( -17.853 -17.853 0.237) 25.249 12.467 ( -32.828 -32.828 -0.035) 46.426 19.175 ( 10.357 10.357 -0.466) 14.655 19.323 ( 5.614 5.614 -0.031) 7.940 ======================= Grid point 240 (55/112) ======================= q-point: ( 0.46 0.38 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 507 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.578 ( 3.638 6.738 1.013) 7.724 2.616 ( -0.075 5.465 1.645) 5.708 3.153 ( 2.932 4.555 -1.261) 5.562 3.171 ( 1.380 4.511 -1.651) 4.998 3.320 ( 1.500 1.047 0.046) 1.830 3.342 ( -0.533 0.484 0.335) 0.794 3.502 ( 4.601 6.260 0.639) 7.795 3.529 ( 3.376 6.776 0.335) 7.578 3.815 ( 1.240 1.132 -0.389) 1.723 3.900 ( -5.913 -0.204 0.146) 5.918 5.735 ( 5.202 3.707 0.147) 6.390 5.810 ( -1.904 1.870 0.321) 2.688 11.313 ( 14.632 -10.000 -0.180) 17.724 11.707 ( -20.402 -14.038 0.043) 24.765 11.780 ( 1.450 -14.132 0.334) 14.210 11.932 ( -15.478 -25.491 0.137) 29.822 19.332 ( 4.929 9.412 -0.313) 10.629 19.382 ( 0.145 7.801 -0.162) 7.804 ======================= Grid point 253 (56/112) ======================= q-point: ( 0.46 0.46 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 273 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.673 ( 2.451 2.451 1.446) 3.756 2.685 ( 1.281 1.281 1.667) 2.462 3.228 ( 2.384 2.384 -1.417) 3.657 3.238 ( 1.630 1.630 -1.653) 2.837 3.331 ( 0.319 0.319 0.408) 0.608 3.339 ( -0.423 -0.423 0.665) 0.895 3.628 ( 4.756 4.756 0.108) 6.726 3.651 ( 3.435 3.435 0.090) 4.859 3.819 ( 0.267 0.267 -0.177) 0.418 3.861 ( -2.985 -2.985 0.025) 4.221 5.802 ( 2.448 2.448 0.180) 3.466 5.830 ( -0.126 -0.126 0.258) 0.313 11.252 ( 4.084 4.084 -0.145) 5.778 11.456 ( -13.531 -13.531 -0.119) 19.136 11.552 ( -6.835 -6.835 0.312) 9.671 11.564 ( -6.181 -6.181 0.325) 8.748 19.465 ( 3.550 3.550 -0.283) 5.028 19.482 ( 1.952 1.952 -0.229) 2.770 ======================= Grid point 338 (57/112) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.347 ( 0.000 0.000 5.689) 5.689 0.347 ( 0.000 0.000 5.689) 5.689 0.436 ( -0.000 -0.000 6.943) 6.943 1.682 ( 0.000 0.000 -3.121) 3.121 1.682 ( 0.000 0.000 -3.121) 3.121 1.979 ( 0.000 -0.000 1.773) 1.773 1.979 ( -0.000 0.000 1.773) 1.773 3.484 ( 0.000 0.000 -3.272) 3.272 3.505 ( 0.000 -0.000 -0.023) 0.023 3.505 ( 0.000 0.000 -0.023) 0.023 4.446 ( 0.000 0.000 1.843) 1.843 5.728 ( 0.000 0.000 0.068) 0.068 12.130 ( 0.000 -0.000 0.092) 0.092 12.130 ( -0.000 -0.000 0.092) 0.092 12.163 ( -0.000 0.000 -0.044) 0.044 17.598 ( 0.000 0.000 -0.008) 0.008 17.598 ( 0.000 -0.000 -0.008) 0.008 17.923 ( -0.000 0.000 0.080) 0.080 ======================= Grid point 339 (58/112) ======================= q-point: ( 0.08 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.402 ( 0.559 0.000 4.896) 4.928 0.659 ( 21.631 0.000 3.563) 21.923 0.982 ( 39.878 0.000 1.860) 39.921 1.669 ( -1.226 0.000 -3.379) 3.595 1.909 ( 16.720 0.000 -3.716) 17.128 1.984 ( 0.645 0.000 1.767) 1.881 2.303 ( 22.874 0.000 -7.289) 24.007 3.450 ( -1.725 0.000 -2.922) 3.394 3.495 ( -1.015 0.000 -0.017) 1.016 3.639 ( 10.399 0.000 0.254) 10.402 4.451 ( 2.176 0.000 4.842) 5.308 5.637 ( -7.010 0.000 -0.346) 7.018 12.158 ( -0.455 0.000 -0.016) 0.455 12.241 ( 10.578 0.000 0.078) 10.578 13.256 ( 82.450 0.000 -20.402) 84.936 17.207 ( -40.043 0.000 3.636) 40.207 17.541 ( -5.470 0.000 -0.007) 5.470 17.800 ( -2.785 0.000 1.921) 3.383 ======================= Grid point 340 (59/112) ======================= q-point: ( 0.15 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.578 ( 16.192 0.000 -0.361) 16.196 1.078 ( 16.960 0.000 3.458) 17.309 1.633 ( -2.158 0.000 -3.997) 4.542 1.784 ( 35.931 0.000 0.801) 35.940 2.025 ( 4.024 0.000 1.457) 4.280 2.295 ( 19.339 0.000 -1.125) 19.371 2.701 ( 14.533 0.000 -7.250) 16.241 3.462 ( 3.362 0.000 -4.023) 5.243 3.463 ( -2.051 0.000 -0.002) 2.051 3.807 ( 3.769 0.000 0.641) 3.823 4.612 ( 13.964 0.000 6.284) 15.313 5.481 ( -7.485 0.000 -0.708) 7.519 12.149 ( -0.209 0.000 0.043) 0.214 12.561 ( 19.908 0.000 0.041) 19.908 14.776 ( 57.382 0.000 -16.075) 59.591 16.239 ( -47.091 0.000 2.802) 47.175 17.371 ( -10.867 0.000 -0.007) 10.867 17.780 ( -0.643 0.000 0.811) 1.035 ======================= Grid point 341 (60/112) ======================= q-point: ( 0.23 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.002 ( 23.282 0.000 -2.237) 23.389 1.320 ( 6.263 0.000 4.098) 7.484 1.582 ( -2.787 0.000 -4.178) 5.022 2.177 ( 10.635 0.000 0.584) 10.651 2.433 ( 25.795 0.000 -0.204) 25.796 2.676 ( 16.789 0.000 -0.631) 16.801 2.923 ( 7.968 0.000 -1.938) 8.200 3.409 ( -3.143 0.000 0.014) 3.143 3.565 ( 4.800 0.000 -2.798) 5.556 3.812 ( -1.683 0.000 -1.607) 2.327 4.974 ( 18.930 0.000 5.340) 19.668 5.354 ( -3.842 0.000 -0.126) 3.844 12.158 ( 1.338 0.000 0.063) 1.339 13.052 ( 26.981 0.000 -0.004) 26.981 15.128 ( -35.928 0.000 8.146) 36.840 15.854 ( 25.214 0.000 -13.632) 28.663 17.090 ( -16.108 0.000 -0.011) 16.108 17.745 ( -3.099 0.000 0.115) 3.101 ======================= Grid point 342 (61/112) ======================= q-point: ( 0.31 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.376 ( 0.368 0.000 3.326) 3.346 1.510 ( 25.047 0.000 -2.496) 25.171 1.519 ( -3.250 0.000 -3.154) 4.529 2.434 ( 13.076 0.000 0.090) 13.076 2.823 ( 11.095 0.000 -1.626) 11.213 2.975 ( 12.001 0.000 -0.603) 12.016 3.085 ( 8.428 0.000 0.755) 8.462 3.332 ( -4.352 0.000 0.022) 4.352 3.592 ( -2.039 0.000 2.848) 3.502 3.776 ( -2.603 0.000 -5.753) 6.314 5.337 ( 13.015 0.000 3.667) 13.522 5.363 ( 7.274 0.000 0.474) 7.290 12.217 ( 4.595 0.000 -0.006) 4.595 13.662 ( 31.263 0.000 -0.040) 31.263 14.320 ( -37.485 0.000 2.784) 37.588 16.346 ( 19.575 0.000 -4.564) 20.100 16.704 ( -21.078 0.000 -0.019) 21.078 17.643 ( -6.745 0.000 -0.120) 6.746 ======================= Grid point 343 (62/112) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( -0.461 0.000 1.891) 1.946 1.452 ( -3.067 0.000 -1.770) 3.541 2.024 ( 24.111 0.000 -2.294) 24.220 2.694 ( 11.707 0.000 -0.016) 11.707 2.927 ( 0.168 0.000 -0.880) 0.896 3.173 ( 6.628 0.000 -1.165) 6.729 3.227 ( -5.765 0.000 0.018) 5.765 3.237 ( 4.725 0.000 -0.555) 4.758 3.540 ( -1.812 0.000 3.444) 3.892 3.674 ( -6.377 0.000 -3.274) 7.168 5.511 ( 9.102 0.000 0.213) 9.104 5.610 ( 9.315 0.000 2.581) 9.666 12.362 ( 9.664 0.000 -0.143) 9.665 13.608 ( -30.910 0.000 0.736) 30.919 14.331 ( 32.774 0.000 -0.060) 32.774 16.218 ( -25.595 0.000 -0.033) 25.595 16.691 ( 14.507 0.000 -1.231) 14.559 17.467 ( -10.063 0.000 -0.056) 10.063 ======================= Grid point 344 (63/112) ======================= q-point: ( 0.46 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( 0.589 0.000 0.604) 0.843 1.397 ( -2.042 0.000 -0.553) 2.116 2.491 ( 20.165 0.000 -1.852) 20.250 2.824 ( -10.810 0.000 -0.989) 10.855 2.915 ( 9.515 0.000 -0.017) 9.515 3.090 ( -7.473 0.000 0.002) 7.473 3.250 ( 1.466 0.000 -1.778) 2.304 3.269 ( -0.544 0.000 -2.306) 2.369 3.535 ( 1.031 0.000 2.504) 2.708 3.571 ( -2.852 0.000 0.735) 2.945 5.676 ( 5.746 0.000 0.604) 5.778 5.723 ( 1.513 0.000 1.487) 2.121 12.629 ( 16.225 0.000 -0.228) 16.227 13.041 ( -23.576 0.000 -0.046) 23.576 15.007 ( 31.943 0.000 -0.061) 31.943 15.646 ( -29.362 0.000 -0.049) 29.362 16.973 ( 13.008 0.000 -0.130) 13.009 17.235 ( -12.099 0.000 0.058) 12.099 ======================= Grid point 352 (64/112) ======================= q-point: ( 0.08 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.372 ( 0.680 0.680 2.494) 2.673 0.825 ( 15.946 15.946 1.673) 22.612 1.296 ( 24.555 24.555 1.726) 34.768 1.769 ( 3.992 3.992 -2.600) 6.216 1.954 ( 8.945 8.945 -1.277) 12.715 2.027 ( 2.587 2.587 1.204) 3.852 2.514 ( 16.346 16.346 -9.783) 25.102 3.440 ( -0.047 -0.047 -3.080) 3.080 3.575 ( 2.199 2.199 0.056) 3.111 3.697 ( 8.716 8.716 0.260) 12.328 4.447 ( 0.856 0.856 5.830) 5.954 5.579 ( -5.014 -5.014 -0.593) 7.116 12.073 ( -2.865 -2.865 0.384) 4.069 12.152 ( -0.495 -0.495 -0.188) 0.725 14.175 ( 63.504 63.504 -21.492) 92.344 16.850 ( -32.963 -32.963 4.676) 46.851 17.357 ( -11.566 -11.566 -0.055) 16.357 17.891 ( 5.332 5.332 1.182) 7.633 ======================= Grid point 353 (65/112) ======================= q-point: ( 0.15 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( 16.465 0.411 -1.919) 16.581 1.220 ( 19.095 10.963 1.471) 22.067 1.758 ( 5.783 9.047 -0.651) 10.757 1.813 ( 11.069 9.716 -1.976) 14.861 2.119 ( 12.211 4.743 2.658) 13.367 2.290 ( 18.409 -0.241 -0.559) 18.419 2.820 ( 11.395 9.710 -6.344) 16.260 3.482 ( 4.146 2.547 -3.714) 6.121 3.569 ( -1.039 6.763 -0.803) 6.890 3.880 ( 4.530 8.804 0.570) 9.917 4.568 ( 12.379 -3.998 6.018) 14.333 5.457 ( -6.038 -2.131 -0.517) 6.424 12.120 ( 0.369 -5.531 0.596) 5.575 12.226 ( 13.436 -17.991 -0.517) 22.460 15.325 ( 36.817 35.399 -5.374) 51.356 16.076 ( -31.304 -10.434 -5.102) 33.389 17.089 ( -14.759 -20.056 -0.049) 24.901 17.983 ( 3.172 12.784 0.538) 13.183 ======================= Grid point 354 (66/112) ======================= q-point: ( 0.23 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( 22.331 -0.424 -2.969) 22.532 1.509 ( 7.311 16.097 3.103) 17.950 1.752 ( -1.115 14.239 -3.466) 14.697 2.049 ( 12.468 -6.061 -0.101) 13.864 2.525 ( 21.187 3.706 0.981) 21.531 2.663 ( 16.732 -1.070 -0.495) 16.773 2.986 ( 5.608 5.205 -1.495) 7.796 3.502 ( -2.457 5.667 0.707) 6.217 3.619 ( 4.217 6.150 -3.522) 8.247 3.876 ( -2.965 7.377 -1.401) 8.073 4.919 ( 19.108 -5.174 4.822) 20.375 5.360 ( -2.422 0.720 -0.013) 2.527 12.124 ( 0.862 -3.760 0.234) 3.865 12.631 ( 24.104 -31.029 -0.241) 39.292 15.010 ( -39.073 -12.548 6.643) 41.572 16.306 ( 27.454 36.315 -10.959) 46.825 16.737 ( -19.187 -26.261 -0.100) 32.524 18.014 ( -0.357 18.221 0.121) 18.225 ======================= Grid point 355 (67/112) ======================= q-point: ( 0.31 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.408 ( 15.400 0.116 -2.325) 15.575 1.578 ( 1.673 14.980 2.553) 15.288 1.757 ( 4.734 15.664 -2.814) 16.603 2.353 ( 15.250 -5.441 -0.270) 16.194 2.879 ( 11.413 3.082 -1.060) 11.869 2.964 ( 12.042 -0.945 -0.572) 12.092 3.102 ( 6.749 1.817 0.925) 7.050 3.435 ( -3.872 7.445 0.395) 8.401 3.625 ( -3.420 4.315 2.547) 6.066 3.806 ( -4.155 3.252 -5.408) 7.555 5.294 ( 15.962 -4.204 3.760) 16.930 5.387 ( 5.283 2.556 -0.043) 5.869 12.173 ( 4.127 -4.433 0.074) 6.057 13.194 ( 29.457 -36.830 -0.118) 47.161 14.215 ( -36.234 -9.967 2.412) 37.657 16.291 ( -23.654 -31.531 -0.080) 39.417 16.782 ( 18.610 34.424 -3.908) 39.327 17.963 ( -4.504 22.684 -0.029) 23.127 ======================= Grid point 356 (68/112) ======================= q-point: ( 0.38 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( 0.390 11.803 0.438) 11.817 1.582 ( -1.599 12.230 -0.210) 12.336 2.077 ( 21.283 5.725 -2.366) 22.166 2.639 ( 11.484 -3.371 -0.179) 11.970 3.001 ( 2.184 4.979 -0.845) 5.502 3.163 ( 6.604 -0.609 -1.129) 6.727 3.243 ( 4.772 1.003 0.287) 4.885 3.341 ( -5.081 9.108 -0.150) 10.430 3.544 ( -2.981 0.838 3.428) 4.619 3.681 ( -7.239 0.827 -3.349) 8.019 5.530 ( 8.569 1.537 0.591) 8.726 5.579 ( 9.719 -2.559 1.939) 10.235 12.309 ( 9.262 -5.172 -0.097) 10.609 13.524 ( -30.082 -7.999 0.661) 31.134 13.835 ( 31.777 -39.748 -0.042) 50.889 15.757 ( -27.593 -35.866 -0.057) 45.252 17.114 ( 14.083 33.128 -1.148) 36.015 17.829 ( -8.268 26.477 -0.006) 27.738 ======================= Grid point 357 (69/112) ======================= q-point: ( 0.46 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.522 ( 0.542 13.254 0.331) 13.270 1.544 ( -1.597 13.113 -0.069) 13.210 2.502 ( 18.136 1.660 -1.816) 18.303 2.754 ( -3.520 -2.675 -0.700) 4.476 3.044 ( 4.384 7.907 -0.345) 9.048 3.176 ( -6.228 6.058 -0.410) 8.698 3.264 ( 0.945 2.418 -1.167) 2.847 3.288 ( -1.073 2.522 -1.980) 3.381 3.526 ( 0.864 -0.857 2.446) 2.732 3.564 ( -3.222 -0.607 0.533) 3.322 5.677 ( 4.785 0.119 0.632) 4.828 5.706 ( 2.306 -1.544 1.291) 3.061 12.567 ( 15.828 -5.892 -0.196) 16.890 12.971 ( -23.063 -6.745 -0.040) 24.029 14.500 ( 32.006 -40.426 0.004) 51.562 15.152 ( -30.497 -38.997 -0.014) 49.506 17.386 ( 12.358 31.725 -0.193) 34.048 17.628 ( -10.872 29.543 0.025) 31.480 ======================= Grid point 366 (70/112) ======================= q-point: ( 0.15 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( 13.176 13.176 -3.931) 19.043 1.487 ( 15.400 15.400 -0.539) 21.785 1.997 ( 6.918 6.918 0.408) 9.792 2.074 ( 13.238 13.238 -0.370) 18.724 2.215 ( 6.430 6.430 -0.875) 9.135 2.343 ( 9.248 9.248 2.119) 13.249 3.000 ( 6.192 6.192 -2.748) 9.178 3.557 ( 2.817 2.817 -0.244) 3.991 3.669 ( 4.774 4.774 -5.296) 8.581 4.167 ( 13.097 13.097 0.541) 18.530 4.491 ( 0.351 0.351 5.459) 5.482 5.408 ( -2.137 -2.137 -0.113) 3.024 11.881 ( -6.328 -6.328 0.991) 9.004 12.133 ( -0.369 -0.369 -0.557) 0.763 15.308 ( -28.357 -28.357 9.178) 41.140 16.442 ( 35.302 35.302 -15.227) 52.195 16.639 ( -22.913 -22.913 -0.122) 32.404 18.219 ( 9.546 9.546 0.277) 13.503 ======================= Grid point 367 (71/112) ======================= q-point: ( 0.23 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( 20.148 8.661 -3.893) 22.273 1.849 ( 17.768 11.656 -0.333) 21.253 2.033 ( 0.274 13.843 2.021) 13.992 2.145 ( -0.939 16.783 -2.538) 17.000 2.547 ( 19.444 -0.837 0.804) 19.479 2.643 ( 15.991 -0.427 0.355) 16.001 3.085 ( 2.827 3.556 -0.595) 4.582 3.561 ( -1.471 0.711 2.317) 2.835 3.778 ( 3.690 7.015 -6.044) 9.968 4.161 ( -8.407 18.662 1.057) 20.496 4.771 ( 20.503 -8.399 3.349) 22.408 5.393 ( 1.251 2.639 0.080) 2.921 11.887 ( 4.675 -19.956 0.973) 20.519 12.181 ( 6.512 -7.653 -0.626) 10.068 14.626 ( -34.704 -23.435 4.187) 42.085 16.134 ( -25.860 -30.752 -0.115) 40.180 17.088 ( 25.787 35.335 -6.962) 44.294 18.371 ( 4.962 15.344 0.121) 16.126 ======================= Grid point 368 (72/112) ======================= q-point: ( 0.31 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.474 ( 18.698 6.607 -2.974) 20.052 1.973 ( -1.703 20.734 2.604) 20.966 2.130 ( 2.666 19.161 -2.386) 19.492 2.283 ( 17.149 0.054 -0.507) 17.156 2.903 ( 13.713 -0.563 -0.208) 13.726 2.943 ( 12.316 -0.872 -0.412) 12.354 3.149 ( 4.121 2.107 0.697) 4.681 3.519 ( -2.330 1.017 2.286) 3.418 3.776 ( -3.910 6.430 -2.634) 7.974 3.956 ( -10.548 12.460 -0.692) 16.340 5.181 ( 17.905 -5.911 2.554) 19.028 5.467 ( 5.607 5.021 -0.049) 7.527 11.994 ( 5.391 -15.323 0.438) 16.249 12.457 ( 19.762 -27.414 -0.250) 33.795 13.918 ( -32.809 -18.271 1.663) 37.590 15.563 ( -29.168 -37.198 -0.100) 47.270 17.526 ( 17.200 34.271 -2.827) 38.449 18.423 ( 0.098 20.389 0.066) 20.389 ======================= Grid point 369 (73/112) ======================= q-point: ( 0.38 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.756 ( 7.641 10.970 -1.288) 13.431 1.927 ( -2.325 18.802 1.611) 19.014 2.284 ( 12.908 13.916 -2.265) 19.116 2.606 ( 12.647 0.972 -0.208) 12.686 3.079 ( 4.486 2.284 -1.176) 5.169 3.151 ( 7.281 -0.514 -0.831) 7.346 3.272 ( 6.552 1.410 1.338) 6.835 3.476 ( -1.519 1.633 1.781) 2.854 3.641 ( -8.154 7.529 0.030) 11.098 3.738 ( -10.213 6.754 -1.697) 12.361 5.493 ( 11.790 -3.872 1.844) 12.546 5.598 ( 6.146 3.617 -0.017) 7.132 12.137 ( 9.003 -12.052 0.033) 15.043 12.959 ( 27.668 -40.023 0.021) 48.656 13.283 ( -27.992 -14.991 0.461) 31.757 14.928 ( -31.810 -42.136 -0.050) 52.795 17.831 ( 12.626 33.191 -0.995) 35.525 18.378 ( -4.311 24.787 0.053) 25.159 ======================= Grid point 370 (74/112) ======================= q-point: ( 0.46 0.15 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.842 ( 2.234 16.092 -0.017) 16.246 1.883 ( -1.944 17.844 0.758) 17.966 2.586 ( 13.515 6.838 -1.760) 15.248 2.750 ( -0.441 2.434 -0.614) 2.548 3.163 ( 4.412 3.008 -1.127) 5.457 3.227 ( -0.144 0.461 -1.540) 1.614 3.367 ( 2.821 6.281 0.831) 6.935 3.447 ( -3.971 9.809 -0.730) 10.607 3.504 ( -1.181 -0.593 2.381) 2.723 3.562 ( -5.746 1.618 -0.242) 5.974 5.664 ( 4.670 -1.695 1.088) 5.086 5.689 ( 2.012 0.776 0.405) 2.194 12.384 ( 15.007 -11.831 -0.121) 19.110 12.765 ( -21.719 -12.920 -0.023) 25.271 13.580 ( 31.594 -44.929 0.074) 54.925 14.253 ( -32.831 -45.073 0.027) 55.763 18.065 ( 10.122 31.337 -0.264) 32.933 18.251 ( -7.700 28.494 -0.010) 29.516 ======================= Grid point 380 (75/112) ======================= q-point: ( 0.23 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.320 ( 16.022 16.022 -3.774) 22.970 2.056 ( 11.268 11.268 -0.235) 15.937 2.353 ( 10.309 10.309 1.402) 14.647 2.495 ( 8.069 8.069 -0.874) 11.444 2.537 ( 8.799 8.799 -1.547) 12.540 2.700 ( 8.011 8.011 1.825) 11.475 3.137 ( 1.925 1.925 -0.256) 2.734 3.553 ( -1.271 -1.271 2.730) 3.268 3.875 ( 1.916 1.916 -5.262) 5.919 4.429 ( -3.346 -3.346 3.604) 5.948 4.724 ( 13.195 13.195 0.330) 18.664 5.473 ( 4.910 4.910 0.012) 6.944 11.573 ( -7.932 -7.932 0.818) 11.247 12.109 ( -1.030 -1.030 -0.373) 1.503 14.078 ( -28.443 -28.443 2.187) 40.284 15.474 ( -32.784 -32.784 -0.100) 46.363 17.718 ( 25.241 25.241 -3.771) 35.895 18.636 ( 10.116 10.116 0.128) 14.307 ======================= Grid point 381 (76/112) ======================= q-point: ( 0.31 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.677 ( 17.208 12.481 -2.827) 21.445 2.273 ( 5.708 6.991 2.066) 9.259 2.472 ( 7.429 18.293 0.067) 19.744 2.518 ( 2.033 17.037 -2.547) 17.346 2.881 ( 15.440 -0.781 0.143) 15.461 2.939 ( 12.142 1.000 0.388) 12.189 3.183 ( 2.960 1.316 0.200) 3.246 3.517 ( -1.985 -0.840 2.674) 3.434 3.854 ( -3.707 1.665 -3.688) 5.488 4.214 ( -12.721 8.622 1.909) 15.486 5.103 ( 18.354 0.180 0.820) 18.373 5.585 ( 5.542 5.990 0.026) 8.161 11.558 ( 5.690 -20.555 0.490) 21.333 12.138 ( 4.304 -7.932 -0.179) 9.027 13.479 ( -28.506 -23.364 0.935) 36.869 14.775 ( -34.442 -38.333 -0.063) 51.534 18.150 ( 16.896 25.481 -1.820) 30.628 18.789 ( 4.589 14.649 0.126) 15.351 ======================= Grid point 382 (77/112) ======================= q-point: ( 0.38 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.987 ( 11.681 11.595 -1.269) 16.508 2.281 ( -2.016 13.961 1.926) 14.237 2.607 ( 6.928 15.845 -2.035) 17.413 2.704 ( 11.345 8.605 -0.472) 14.247 3.111 ( 6.286 1.528 -0.921) 6.534 3.149 ( 7.756 0.684 -0.322) 7.793 3.290 ( 7.530 0.335 1.232) 7.637 3.479 ( -1.416 -0.570 2.422) 2.862 3.739 ( -6.824 3.387 -2.449) 8.003 3.948 ( -12.518 9.619 0.843) 15.809 5.434 ( 13.197 -0.966 0.790) 13.255 5.685 ( 3.639 4.467 0.180) 5.764 11.766 ( 13.109 -23.098 0.107) 26.559 12.318 ( 13.870 -20.557 0.049) 24.799 12.917 ( -25.177 -19.738 0.292) 31.993 14.051 ( -34.953 -41.673 -0.012) 54.391 18.441 ( 11.598 25.275 -0.805) 27.821 18.830 ( -0.466 18.537 0.080) 18.544 ======================= Grid point 383 (78/112) ======================= q-point: ( 0.46 0.23 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.154 ( 5.050 13.623 0.217) 14.531 2.230 ( -2.837 14.830 1.122) 15.140 2.780 ( 7.928 11.073 -1.669) 13.720 2.855 ( 1.957 7.388 -0.687) 7.674 3.203 ( 3.392 1.703 -1.150) 3.966 3.238 ( 0.781 1.063 -1.188) 1.775 3.444 ( 5.655 0.598 1.861) 5.983 3.472 ( 0.891 -0.916 1.776) 2.188 3.614 ( -3.023 6.829 -1.263) 7.575 3.710 ( -9.876 9.394 0.174) 13.632 5.642 ( 6.802 -0.029 0.601) 6.829 5.719 ( -0.744 2.008 0.386) 2.176 12.070 ( 16.067 -18.583 -0.085) 24.566 12.444 ( -20.291 -17.609 -0.003) 26.866 12.730 ( 25.482 -35.091 0.145) 43.368 13.343 ( -32.594 -41.576 0.072) 52.830 18.644 ( 8.029 24.037 -0.302) 25.344 18.776 ( -4.626 21.726 -0.046) 22.213 ======================= Grid point 394 (79/112) ======================= q-point: ( 0.31 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.964 ( 14.318 14.318 -2.083) 20.355 2.416 ( 6.563 6.563 2.310) 9.565 2.773 ( 8.597 8.597 -2.711) 12.457 2.791 ( 6.452 6.452 -1.132) 9.195 2.954 ( 11.208 11.208 0.791) 15.870 3.022 ( 7.564 7.564 1.129) 10.756 3.213 ( 1.917 1.917 0.022) 2.711 3.491 ( -1.512 -1.512 2.524) 3.308 3.853 ( -1.695 -1.695 -2.710) 3.618 4.240 ( -5.306 -5.306 1.769) 7.709 5.229 ( 10.800 10.800 -0.003) 15.273 5.701 ( 4.777 4.777 0.192) 6.758 11.278 ( -5.607 -5.607 0.212) 7.932 12.027 ( -3.170 -3.170 0.046) 4.483 12.976 ( -24.394 -24.394 0.462) 34.501 13.981 ( -37.907 -37.907 -0.027) 53.608 18.590 ( 17.201 17.201 -1.091) 24.350 19.029 ( 8.483 8.483 0.128) 11.998 ======================= Grid point 395 (80/112) ======================= q-point: ( 0.38 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.236 ( 11.104 11.939 -0.793) 16.324 2.502 ( 1.347 8.050 2.293) 8.478 2.892 ( 5.196 10.403 -1.714) 11.754 2.910 ( 6.324 9.082 -1.709) 11.198 3.181 ( 6.227 5.874 0.048) 8.561 3.198 ( 7.641 4.736 0.054) 8.990 3.297 ( 7.659 0.724 0.735) 7.728 3.462 ( -1.068 -0.941 2.193) 2.615 3.792 ( -3.707 1.609 -1.764) 4.409 4.066 ( -10.035 1.451 0.838) 10.173 5.473 ( 11.359 4.665 0.103) 12.280 5.772 ( 1.850 3.604 0.334) 4.064 11.325 ( 9.670 -16.176 -0.047) 18.846 12.013 ( 2.335 -10.912 0.211) 11.161 12.490 ( -22.070 -20.694 0.219) 30.256 13.215 ( -35.327 -38.555 0.002) 52.292 18.880 ( 11.095 17.155 -0.626) 20.440 19.145 ( 2.787 11.757 0.053) 12.083 ======================= Grid point 396 (81/112) ======================= q-point: ( 0.46 0.31 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.409 ( 5.716 10.958 0.573) 12.373 2.489 ( -2.270 10.174 1.533) 10.536 2.998 ( 4.023 8.690 -1.602) 9.709 3.017 ( 2.646 6.938 -1.189) 7.520 3.259 ( 2.608 3.798 -0.518) 4.636 3.285 ( 0.831 3.554 -0.633) 3.704 3.452 ( 4.333 1.400 0.986) 4.659 3.463 ( 1.147 0.289 1.548) 1.948 3.742 ( 0.824 4.851 -0.689) 4.969 3.860 ( -9.063 4.668 0.203) 10.197 5.670 ( 7.236 2.579 0.264) 7.687 5.769 ( -2.338 2.592 0.357) 3.509 11.641 ( 19.266 -20.592 -0.150) 28.200 12.058 ( -20.066 -18.755 0.016) 27.466 12.152 ( 12.001 -21.539 0.269) 24.658 12.554 ( -26.826 -34.045 0.119) 43.344 19.061 ( 6.462 16.237 -0.318) 17.479 19.150 ( -2.115 14.386 -0.097) 14.541 ======================= Grid point 408 (82/112) ======================= q-point: ( 0.38 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.460 ( 9.121 9.121 0.119) 12.900 2.625 ( 3.622 3.622 2.355) 5.637 3.036 ( 5.176 5.176 -1.342) 7.441 3.056 ( 5.142 5.142 -2.406) 7.659 3.289 ( 2.225 2.225 0.409) 3.173 3.314 ( 4.560 4.560 -0.029) 6.450 3.391 ( 8.963 8.963 0.471) 12.685 3.453 ( 0.873 0.873 1.749) 2.140 3.803 ( -0.374 -0.374 -1.087) 1.208 4.025 ( -4.696 -4.696 0.464) 6.657 5.604 ( 7.101 7.101 -0.009) 10.042 5.824 ( 1.245 1.245 0.394) 1.804 11.152 ( -0.217 -0.217 -0.178) 0.355 11.838 ( -5.825 -5.825 0.324) 8.244 12.086 ( -17.834 -17.834 0.237) 25.223 12.466 ( -32.863 -32.863 -0.035) 46.475 19.165 ( 10.517 10.517 -0.467) 14.881 19.322 ( 5.498 5.498 -0.031) 7.776 ======================= Grid point 409 (83/112) ======================= q-point: ( 0.46 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 508 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.601 ( 4.503 7.305 1.122) 8.654 2.654 ( -0.659 5.659 1.875) 5.998 3.124 ( 2.777 4.333 -1.426) 5.341 3.133 ( 1.981 4.438 -1.896) 5.217 3.323 ( 1.532 1.632 0.230) 2.250 3.349 ( -0.638 1.361 0.296) 1.532 3.516 ( 3.740 5.208 0.631) 6.443 3.536 ( 3.265 6.275 0.295) 7.079 3.806 ( 1.985 1.356 -0.392) 2.436 3.903 ( -6.276 -0.322 0.119) 6.285 5.739 ( 5.402 3.683 0.147) 6.539 5.817 ( -2.046 1.819 0.320) 2.757 11.309 ( 14.713 -9.994 -0.181) 17.787 11.708 ( -20.837 -14.041 0.035) 25.127 11.787 ( 1.391 -14.108 0.335) 14.180 11.935 ( -15.070 -25.457 0.145) 29.584 19.325 ( 5.089 9.429 -0.313) 10.719 19.378 ( -0.006 7.729 -0.162) 7.731 ======================= Grid point 422 (84/112) ======================= q-point: ( 0.46 0.46 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.706 ( 2.825 2.825 1.629) 4.315 2.723 ( 1.150 1.150 1.900) 2.501 3.195 ( 2.156 2.156 -1.666) 3.475 3.200 ( 1.751 1.751 -1.877) 3.107 3.341 ( 0.561 0.561 0.536) 0.958 3.352 ( -0.439 -0.439 0.611) 0.871 3.631 ( 4.539 4.539 0.108) 6.420 3.653 ( 3.323 3.323 0.079) 4.700 3.815 ( 0.516 0.516 -0.179) 0.751 3.862 ( -3.115 -3.115 0.014) 4.405 5.806 ( 2.520 2.520 0.178) 3.568 5.835 ( -0.206 -0.206 0.256) 0.388 11.249 ( 4.139 4.139 -0.147) 5.856 11.454 ( -13.565 -13.565 -0.119) 19.185 11.559 ( -6.804 -6.804 0.312) 9.627 11.571 ( -6.213 -6.213 0.326) 8.793 19.459 ( 3.595 3.595 -0.283) 5.091 19.477 ( 1.886 1.886 -0.229) 2.678 ======================= Grid point 507 (85/112) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.406 ( 0.000 0.000 0.000) 0.000 0.406 ( -0.000 0.000 0.000) 0.000 0.506 ( 0.000 0.000 0.000) 0.000 1.650 ( -0.000 0.000 0.000) 0.000 1.650 ( 0.000 0.000 0.000) 0.000 1.997 ( 0.000 0.000 0.000) 0.000 1.997 ( 0.000 0.000 0.000) 0.000 3.449 ( 0.000 0.000 0.000) 0.000 3.505 ( -0.000 0.000 0.000) 0.000 3.505 ( 0.000 0.000 0.000) 0.000 4.466 ( -0.000 0.000 0.000) 0.000 5.729 ( 0.000 0.000 0.000) 0.000 12.131 ( 0.000 0.000 0.000) 0.000 12.131 ( 0.000 0.000 0.000) 0.000 12.163 ( -0.000 -0.000 0.000) 0.000 17.597 ( 0.000 0.000 0.000) 0.000 17.597 ( 0.000 0.000 0.000) 0.000 17.924 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 509 (86/112) ======================= q-point: ( 0.08 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.453 ( -1.918 0.000 0.000) 1.918 0.698 ( 21.086 0.000 0.000) 21.086 1.002 ( 39.091 0.000 0.000) 39.091 1.634 ( -1.522 0.000 0.000) 1.522 1.865 ( 17.951 0.000 0.000) 17.951 2.001 ( 0.620 0.000 0.000) 0.620 2.243 ( 18.941 0.000 0.000) 18.941 3.420 ( -1.727 0.000 0.000) 1.727 3.495 ( -1.009 0.000 0.000) 1.009 3.642 ( 10.707 0.000 0.000) 10.707 4.496 ( 3.755 0.000 0.000) 3.755 5.634 ( -7.438 0.000 0.000) 7.438 12.158 ( -0.427 0.000 0.000) 0.427 12.242 ( 10.564 0.000 0.000) 10.564 13.076 ( 75.188 0.000 0.000) 75.188 17.237 ( -37.510 0.000 0.000) 37.510 17.541 ( -5.470 0.000 0.000) 5.470 17.817 ( -3.142 0.000 0.000) 3.142 ======================= Grid point 511 (87/112) ======================= q-point: ( 0.15 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.574 ( 14.289 0.000 0.000) 14.289 1.118 ( 17.518 0.000 0.000) 17.518 1.589 ( -2.716 0.000 0.000) 2.716 1.793 ( 35.509 0.000 0.000) 35.509 2.039 ( 3.727 0.000 0.000) 3.727 2.280 ( 20.261 0.000 0.000) 20.261 2.628 ( 16.453 0.000 0.000) 16.453 3.423 ( 2.756 0.000 0.000) 2.756 3.463 ( -2.042 0.000 0.000) 2.042 3.814 ( 3.708 0.000 0.000) 3.708 4.675 ( 13.988 0.000 0.000) 13.988 5.474 ( -7.373 0.000 0.000) 7.373 12.150 ( -0.182 0.000 0.000) 0.182 12.561 ( 19.885 0.000 0.000) 19.885 14.618 ( 65.038 0.000 0.000) 65.038 16.264 ( -50.842 0.000 0.000) 50.842 17.371 ( -10.867 0.000 0.000) 10.867 17.787 ( -1.056 0.000 0.000) 1.056 ======================= Grid point 513 (88/112) ======================= q-point: ( 0.23 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( 22.911 0.000 0.000) 22.911 1.376 ( 7.014 0.000 0.000) 7.014 1.525 ( -3.290 0.000 0.000) 3.290 2.183 ( 10.232 0.000 0.000) 10.232 2.431 ( 25.045 0.000 0.000) 25.045 2.669 ( 16.802 0.000 0.000) 16.802 2.902 ( 10.306 0.000 0.000) 10.306 3.410 ( -3.135 0.000 0.000) 3.135 3.534 ( 6.911 0.000 0.000) 6.911 3.800 ( -3.862 0.000 0.000) 3.862 5.029 ( 18.372 0.000 0.000) 18.372 5.353 ( -3.534 0.000 0.000) 3.534 12.159 ( 1.328 0.000 0.000) 1.328 13.052 ( 26.959 0.000 0.000) 26.959 15.242 ( -46.501 0.000 0.000) 46.501 15.683 ( 38.555 0.000 -0.000) 38.555 17.090 ( -16.111 0.000 0.000) 16.111 17.746 ( -3.304 0.000 0.000) 3.304 ======================= Grid point 515 (89/112) ======================= q-point: ( 0.31 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.439 ( 0.177 0.000 0.000) 0.177 1.458 ( -3.043 0.000 -0.000) 3.043 1.483 ( 25.090 0.000 0.000) 25.090 2.434 ( 12.959 0.000 0.000) 12.959 2.805 ( 10.897 0.000 0.000) 10.897 2.970 ( 12.020 0.000 0.000) 12.020 3.092 ( 8.563 0.000 0.000) 8.563 3.332 ( -4.351 0.000 0.000) 4.351 3.642 ( 2.009 0.000 -0.000) 2.009 3.696 ( -5.399 0.000 0.000) 5.399 5.359 ( 4.450 0.000 0.000) 4.450 5.385 ( 15.171 0.000 0.000) 15.171 12.217 ( 4.536 0.000 0.000) 4.536 13.662 ( 31.248 0.000 0.000) 31.248 14.351 ( -39.202 0.000 0.000) 39.202 16.296 ( 22.393 0.000 0.000) 22.393 16.704 ( -21.084 0.000 0.000) 21.084 17.642 ( -6.764 0.000 0.000) 6.764 ======================= Grid point 517 (90/112) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.405 ( -1.972 0.000 0.000) 1.972 1.418 ( -1.600 0.000 -0.000) 1.600 2.000 ( 24.282 0.000 0.000) 24.282 2.694 ( 11.692 0.000 0.000) 11.692 2.917 ( 0.573 0.000 0.000) 0.573 3.162 ( 6.269 0.000 0.000) 6.269 3.227 ( -5.771 0.000 0.000) 5.771 3.230 ( 3.587 0.000 0.000) 3.587 3.600 ( -3.322 0.000 -0.000) 3.322 3.615 ( -3.125 0.000 0.000) 3.125 5.513 ( 9.144 0.000 0.000) 9.144 5.637 ( 8.736 0.000 0.000) 8.736 12.360 ( 9.593 0.000 0.000) 9.593 13.616 ( -31.570 0.000 0.000) 31.570 14.331 ( 32.769 0.000 0.000) 32.769 16.218 ( -25.603 0.000 0.000) 25.603 16.677 ( 15.497 0.000 0.000) 15.497 17.467 ( -9.991 0.000 0.000) 9.991 ======================= Grid point 519 (91/112) ======================= q-point: ( 0.46 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.380 ( -0.385 0.000 0.000) 0.385 1.388 ( -1.090 0.000 -0.000) 1.090 2.471 ( 20.482 0.000 0.000) 20.482 2.813 ( -11.271 0.000 0.000) 11.271 2.914 ( 9.523 0.000 0.000) 9.523 3.090 ( -7.483 0.000 0.000) 7.483 3.233 ( 1.143 0.000 0.000) 1.143 3.245 ( -0.632 0.000 0.000) 0.632 3.566 ( -0.230 0.000 -0.000) 0.230 3.573 ( -0.785 0.000 0.000) 0.785 5.683 ( 6.096 0.000 0.000) 6.096 5.739 ( 0.995 0.000 0.000) 0.995 12.626 ( 16.228 0.000 0.000) 16.228 13.041 ( -23.791 0.000 0.000) 23.791 15.006 ( 31.946 0.000 0.000) 31.946 15.645 ( -29.370 0.000 0.000) 29.370 16.971 ( 13.272 0.000 0.000) 13.272 17.235 ( -12.080 0.000 0.000) 12.080 ======================= Grid point 535 (92/112) ======================= q-point: ( 0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.399 ( -1.771 -1.771 0.000) 2.505 0.843 ( 15.171 15.171 0.000) 21.454 1.315 ( 24.023 24.023 0.000) 33.974 1.742 ( 4.375 4.375 0.000) 6.187 1.937 ( 10.723 10.723 0.000) 15.164 2.039 ( 2.270 2.270 0.000) 3.211 2.421 ( 15.461 15.461 0.000) 21.866 3.409 ( -0.336 -0.336 0.000) 0.475 3.576 ( 2.246 2.246 0.000) 3.176 3.699 ( 8.829 8.829 0.000) 12.485 4.503 ( 1.505 1.505 0.000) 2.128 5.573 ( -5.178 -5.178 0.000) 7.323 12.076 ( -2.665 -2.665 0.000) 3.768 12.150 ( -0.629 -0.629 0.000) 0.889 13.975 ( 64.427 64.427 0.000) 91.113 16.891 ( -33.267 -33.267 0.000) 47.046 17.357 ( -11.587 -11.587 0.000) 16.386 17.902 ( 5.031 5.031 0.000) 7.116 ======================= Grid point 537 (93/112) ======================= q-point: ( 0.15 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.535 ( 15.145 -1.019 0.000) 15.179 1.236 ( 19.672 9.298 0.000) 21.759 1.748 ( -1.637 13.150 0.000) 13.252 1.795 ( 17.425 6.608 0.000) 18.636 2.148 ( 12.031 4.587 0.000) 12.875 2.283 ( 18.955 0.725 0.000) 18.969 2.752 ( 14.017 10.869 0.000) 17.738 3.443 ( 4.313 2.429 0.000) 4.950 3.564 ( -1.871 6.352 0.000) 6.621 3.886 ( 4.542 8.800 0.000) 9.903 4.628 ( 12.055 -4.227 0.000) 12.774 5.452 ( -5.833 -1.953 0.000) 6.152 12.126 ( -0.128 -4.280 0.000) 4.282 12.221 ( 13.853 -18.996 0.000) 23.511 15.266 ( 54.764 48.788 0.000) 73.344 16.028 ( -45.793 -21.897 0.000) 50.758 17.088 ( -14.773 -20.128 0.000) 24.967 17.987 ( 2.933 12.657 0.000) 12.992 ======================= Grid point 539 (94/112) ======================= q-point: ( 0.23 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.943 ( 22.272 -1.041 0.000) 22.296 1.548 ( 8.458 14.779 0.000) 17.028 1.709 ( -1.734 15.318 0.000) 15.415 2.047 ( 12.281 -6.199 0.000) 13.757 2.536 ( 20.163 4.054 0.000) 20.567 2.658 ( 16.607 -0.854 0.000) 16.629 2.970 ( 7.494 5.731 0.000) 9.434 3.513 ( -3.022 7.165 0.000) 7.776 3.577 ( 7.130 4.351 0.000) 8.353 3.865 ( -4.981 7.913 0.000) 9.350 4.969 ( 18.580 -5.667 0.000) 19.425 5.360 ( -2.225 0.817 0.000) 2.370 12.127 ( 0.783 -3.520 0.000) 3.606 12.629 ( 24.164 -31.151 0.000) 39.424 15.088 ( -43.583 -14.420 0.000) 45.906 16.183 ( 34.141 39.049 0.000) 51.869 16.736 ( -19.225 -26.359 0.000) 32.625 18.015 ( -0.482 18.230 0.000) 18.236 ======================= Grid point 541 (95/112) ======================= q-point: ( 0.31 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.383 ( 16.616 -0.746 0.000) 16.633 1.611 ( -0.443 15.373 0.000) 15.379 1.720 ( 5.904 15.936 0.000) 16.995 2.350 ( 15.305 -5.623 0.000) 16.306 2.868 ( 10.647 3.462 0.000) 11.196 2.959 ( 12.128 -0.890 0.000) 12.160 3.112 ( 7.182 1.909 0.000) 7.432 3.439 ( -4.113 8.122 0.000) 9.104 3.669 ( 0.682 2.652 0.000) 2.739 3.732 ( -6.891 4.674 0.000) 8.327 5.335 ( 15.776 -4.686 0.000) 16.457 5.386 ( 4.851 2.626 0.000) 5.516 12.173 ( 4.041 -4.339 0.000) 5.929 13.193 ( 29.517 -36.850 0.000) 47.214 14.242 ( -37.648 -10.317 0.000) 39.036 16.290 ( -23.662 -31.568 0.000) 39.452 16.739 ( 20.885 34.972 0.000) 40.733 17.963 ( -4.521 22.743 0.000) 23.188 ======================= Grid point 543 (96/112) ======================= q-point: ( 0.38 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.520 ( 0.786 9.755 0.000) 9.786 1.580 ( -1.965 14.376 0.000) 14.510 2.052 ( 21.496 5.681 0.000) 22.234 2.636 ( 11.479 -3.435 0.000) 11.982 2.992 ( 2.596 4.890 0.000) 5.537 3.152 ( 6.153 -0.544 0.000) 6.177 3.246 ( 4.157 1.562 0.000) 4.441 3.339 ( -5.512 9.216 0.000) 10.739 3.609 ( -4.408 1.238 -0.000) 4.578 3.616 ( -4.246 0.318 0.000) 4.258 5.535 ( 8.346 2.071 0.000) 8.599 5.600 ( 9.477 -3.353 0.000) 10.053 12.308 ( 9.180 -5.124 0.000) 10.514 13.531 ( -30.701 -8.063 0.000) 31.742 13.834 ( 31.852 -39.730 0.000) 50.922 15.757 ( -27.572 -35.874 0.000) 45.246 17.101 ( 14.918 33.194 0.000) 36.392 17.829 ( -8.236 26.512 0.000) 27.762 ======================= Grid point 545 (97/112) ======================= q-point: ( 0.46 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( 0.348 12.805 0.000) 12.810 1.543 ( -1.401 13.766 0.000) 13.837 2.482 ( 18.540 1.687 0.000) 18.617 2.747 ( -4.145 -2.606 0.000) 4.896 3.040 ( 4.548 7.691 0.000) 8.935 3.171 ( -5.616 5.082 0.000) 7.574 3.256 ( -0.405 4.088 0.000) 4.108 3.265 ( -0.902 2.460 0.000) 2.620 3.559 ( -0.684 -0.622 -0.000) 0.924 3.561 ( -0.835 -1.101 0.000) 1.382 5.684 ( 5.038 0.163 0.000) 5.040 5.719 ( 1.906 -1.755 0.000) 2.591 12.565 ( 15.823 -5.860 0.000) 16.874 12.970 ( -23.254 -6.739 0.000) 24.210 14.500 ( 32.010 -40.381 0.000) 51.529 15.152 ( -30.478 -38.974 0.000) 49.476 17.384 ( 12.605 31.681 0.000) 34.096 17.628 ( -10.892 29.522 0.000) 31.467 ======================= Grid point 563 (98/112) ======================= q-point: ( 0.15 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( 12.755 12.755 0.000) 18.039 1.481 ( 14.998 14.998 0.000) 21.211 2.002 ( 7.930 7.930 0.000) 11.214 2.070 ( 12.931 12.931 0.000) 18.287 2.205 ( 5.807 5.807 0.000) 8.212 2.366 ( 9.373 9.373 0.000) 13.256 2.970 ( 7.935 7.935 0.000) 11.221 3.549 ( 7.630 7.630 0.000) 10.791 3.623 ( -0.071 -0.071 0.000) 0.101 4.173 ( 13.105 13.105 0.000) 18.534 4.545 ( -0.104 -0.104 0.000) 0.147 5.406 ( -1.942 -1.942 0.000) 2.746 11.892 ( -6.257 -6.257 0.000) 8.848 12.128 ( -0.399 -0.399 0.000) 0.564 15.422 ( -34.386 -34.386 0.000) 48.629 16.264 ( 43.344 43.344 0.000) 61.298 16.638 ( -22.921 -22.921 0.000) 32.415 18.222 ( 9.455 9.455 0.000) 13.371 ======================= Grid point 565 (99/112) ======================= q-point: ( 0.23 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.012 ( 20.498 8.430 0.000) 22.164 1.844 ( 18.530 10.007 0.000) 21.060 2.070 ( 0.797 17.755 0.000) 17.773 2.104 ( -1.769 14.502 0.000) 14.610 2.554 ( 19.385 -1.476 0.000) 19.441 2.648 ( 15.238 0.391 0.000) 15.243 3.079 ( 3.554 3.853 0.000) 5.242 3.597 ( -2.038 0.974 0.000) 2.259 3.705 ( 5.681 6.964 0.000) 8.987 4.172 ( -8.869 19.749 0.000) 21.649 4.806 ( 19.974 -9.387 0.000) 22.069 5.394 ( 1.244 2.634 0.000) 2.913 11.897 ( 4.536 -19.953 0.000) 20.463 12.175 ( 6.566 -7.507 0.000) 9.973 14.672 ( -36.635 -24.724 0.000) 44.197 16.133 ( -25.857 -30.766 0.000) 40.189 17.012 ( 28.912 37.355 0.000) 47.237 18.372 ( 4.919 15.351 0.000) 16.120 ======================= Grid point 567 (100/112) ======================= q-point: ( 0.31 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( 19.378 6.520 0.000) 20.446 2.007 ( -2.497 20.900 0.000) 21.049 2.098 ( 3.120 19.355 0.000) 19.605 2.277 ( 17.508 -0.254 0.000) 17.510 2.899 ( 12.737 -0.244 0.000) 12.739 2.941 ( 12.330 -0.657 0.000) 12.348 3.156 ( 4.762 1.863 0.000) 5.113 3.547 ( -2.582 1.706 0.000) 3.095 3.744 ( -2.058 4.053 0.000) 4.546 3.950 ( -11.478 15.094 0.000) 18.962 5.209 ( 17.592 -6.704 0.000) 18.826 5.467 ( 5.523 5.045 0.000) 7.480 11.999 ( 5.099 -15.067 0.000) 15.907 12.455 ( 19.978 -27.552 0.000) 34.033 13.936 ( -33.720 -18.692 0.000) 38.555 15.562 ( -29.152 -37.189 0.000) 47.253 17.496 ( 18.624 34.843 0.000) 39.508 18.424 ( 0.089 20.432 0.000) 20.432 ======================= Grid point 569 (101/112) ======================= q-point: ( 0.38 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.742 ( 8.551 10.816 0.000) 13.788 1.945 ( -2.928 19.031 0.000) 19.255 2.259 ( 13.029 14.031 0.000) 19.147 2.604 ( 12.686 0.945 0.000) 12.721 3.067 ( 4.629 2.232 0.000) 5.139 3.142 ( 6.747 -0.305 0.000) 6.754 3.286 ( 6.509 1.677 0.000) 6.722 3.495 ( -2.329 3.051 0.000) 3.839 3.642 ( -6.642 2.422 0.000) 7.070 3.718 ( -10.414 10.695 0.000) 14.928 5.513 ( 11.432 -4.514 0.000) 12.291 5.597 ( 6.247 3.827 0.000) 7.326 12.137 ( 8.866 -11.969 0.000) 14.895 12.959 ( 27.750 -40.031 0.000) 48.709 13.288 ( -28.403 -15.085 0.000) 32.161 14.927 ( -31.774 -42.121 0.000) 52.761 17.820 ( 13.218 33.284 0.000) 35.813 18.378 ( -4.321 24.811 0.000) 25.185 ======================= Grid point 571 (102/112) ======================= q-point: ( 0.46 0.15 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.842 ( 2.697 16.156 0.000) 16.380 1.891 ( -2.332 18.072 0.000) 18.222 2.567 ( 13.997 6.872 0.000) 15.593 2.743 ( -0.950 2.453 0.000) 2.630 3.152 ( 4.234 2.741 0.000) 5.043 3.211 ( -0.188 0.538 0.000) 0.570 3.376 ( 2.283 7.647 0.000) 7.981 3.439 ( -3.693 9.415 0.000) 10.114 3.535 ( -2.160 -0.875 -0.000) 2.330 3.553 ( -4.180 1.427 0.000) 4.417 5.676 ( 4.249 -2.059 0.000) 4.721 5.693 ( 2.350 0.878 0.000) 2.509 12.383 ( 14.986 -11.792 0.000) 19.069 12.765 ( -21.854 -12.909 0.000) 25.383 13.581 ( 31.590 -44.900 0.000) 54.899 14.253 ( -32.793 -45.052 0.000) 55.723 18.062 ( 10.344 31.309 0.000) 32.974 18.251 ( -7.766 28.477 0.000) 29.517 ======================= Grid point 591 (103/112) ======================= q-point: ( 0.23 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.279 ( 16.352 16.352 0.000) 23.125 2.054 ( 12.006 12.006 0.000) 16.979 2.370 ( 9.350 9.350 0.000) 13.223 2.487 ( 8.012 8.012 0.000) 11.331 2.518 ( 9.273 9.273 0.000) 13.115 2.719 ( 7.847 7.847 0.000) 11.097 3.135 ( 2.064 2.064 0.000) 2.919 3.587 ( -1.396 -1.396 0.000) 1.974 3.816 ( 2.855 2.855 0.000) 4.038 4.465 ( -3.738 -3.738 0.000) 5.286 4.728 ( 13.097 13.097 0.000) 18.523 5.473 ( 4.876 4.876 0.000) 6.895 11.582 ( -8.062 -8.062 0.000) 11.401 12.105 ( -0.933 -0.933 0.000) 1.319 14.101 ( -29.307 -29.307 0.000) 41.447 15.473 ( -32.766 -32.766 0.000) 46.338 17.677 ( 26.579 26.579 0.000) 37.589 18.638 ( 10.123 10.123 0.000) 14.316 ======================= Grid point 593 (104/112) ======================= q-point: ( 0.31 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.646 ( 17.872 12.715 0.000) 21.934 2.297 ( 7.237 6.383 0.000) 9.650 2.480 ( 4.451 19.158 -0.000) 19.668 2.481 ( 3.624 16.544 0.000) 16.936 2.881 ( 15.222 -0.666 0.000) 15.237 2.944 ( 11.638 1.517 0.000) 11.736 3.185 ( 3.336 1.119 0.000) 3.519 3.549 ( -2.117 -0.915 0.000) 2.307 3.813 ( -2.960 2.109 0.000) 3.635 4.233 ( -13.403 9.103 0.000) 16.203 5.111 ( 18.436 -0.656 0.000) 18.448 5.585 ( 5.592 6.060 0.000) 8.246 11.564 ( 5.491 -20.675 0.000) 21.392 12.136 ( 4.417 -7.804 0.000) 8.967 13.489 ( -28.978 -23.687 0.000) 37.427 14.774 ( -34.421 -38.310 0.000) 51.502 18.130 ( 17.628 25.941 0.000) 31.364 18.790 ( 4.580 14.667 0.000) 15.366 ======================= Grid point 595 (105/112) ======================= q-point: ( 0.38 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.974 ( 12.582 11.722 0.000) 17.196 2.304 ( -2.576 14.190 0.000) 14.422 2.585 ( 7.095 15.871 0.000) 17.385 2.698 ( 11.429 8.323 0.000) 14.138 3.102 ( 6.140 1.838 0.000) 6.409 3.146 ( 7.146 0.956 0.000) 7.210 3.302 ( 7.931 0.080 0.000) 7.931 3.507 ( -1.661 -0.663 0.000) 1.788 3.710 ( -6.234 3.643 0.000) 7.221 3.956 ( -12.892 9.838 0.000) 16.217 5.443 ( 13.120 -1.465 0.000) 13.201 5.687 ( 3.739 4.563 0.000) 5.900 11.767 ( 12.934 -23.139 0.000) 26.509 12.319 ( 13.977 -20.492 0.000) 24.805 12.920 ( -25.402 -19.807 0.000) 32.211 14.051 ( -34.918 -41.654 0.000) 54.354 18.433 ( 11.963 25.374 0.000) 28.053 18.831 ( -0.508 18.539 0.000) 18.546 ======================= Grid point 597 (106/112) ======================= q-point: ( 0.46 0.23 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.156 ( 5.651 13.769 0.000) 14.884 2.243 ( -3.262 15.042 0.000) 15.391 2.762 ( 8.358 11.107 0.000) 13.900 2.848 ( 1.584 7.260 0.000) 7.430 3.191 ( 3.239 1.911 0.000) 3.760 3.226 ( 0.596 1.293 0.000) 1.424 3.464 ( 6.114 -0.134 0.000) 6.115 3.492 ( 0.331 -0.753 -0.000) 0.822 3.599 ( -2.347 7.195 0.000) 7.568 3.711 ( -10.288 9.510 0.000) 14.010 5.649 ( 6.691 -0.257 0.000) 6.696 5.723 ( -0.631 1.994 0.000) 2.092 12.069 ( 16.048 -18.596 0.000) 24.563 12.444 ( -20.388 -17.599 0.000) 26.933 12.732 ( 25.473 -35.037 0.000) 43.318 13.344 ( -32.545 -41.550 0.000) 52.779 18.640 ( 8.211 24.023 0.000) 25.388 18.775 ( -4.719 21.704 0.000) 22.211 ======================= Grid point 619 (107/112) ======================= q-point: ( 0.31 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.941 ( 14.857 14.857 0.000) 21.011 2.443 ( 6.865 6.865 0.000) 9.708 2.743 ( 8.216 8.216 0.000) 11.619 2.779 ( 6.379 6.379 0.000) 9.021 2.961 ( 11.396 11.396 0.000) 16.116 3.034 ( 7.369 7.369 0.000) 10.422 3.213 ( 1.948 1.948 0.000) 2.755 3.520 ( -1.693 -1.693 0.000) 2.394 3.823 ( -1.159 -1.159 0.000) 1.639 4.258 ( -5.740 -5.740 0.000) 8.118 5.229 ( 10.747 10.747 0.000) 15.199 5.703 ( 4.869 4.869 0.000) 6.886 11.280 ( -5.760 -5.760 0.000) 8.146 12.027 ( -3.066 -3.066 0.000) 4.336 12.981 ( -24.569 -24.569 0.000) 34.745 13.981 ( -37.894 -37.894 0.000) 53.590 18.578 ( 17.503 17.503 0.000) 24.753 19.030 ( 8.466 8.466 0.000) 11.972 ======================= Grid point 621 (108/112) ======================= q-point: ( 0.38 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.227 ( 11.867 12.312 0.000) 17.100 2.529 ( 0.975 8.206 0.000) 8.264 2.870 ( 5.439 10.736 0.000) 12.035 2.894 ( 6.478 8.201 0.000) 10.451 3.182 ( 5.935 6.709 0.000) 8.958 3.198 ( 6.840 4.451 0.000) 8.161 3.304 ( 8.174 0.568 0.000) 8.194 3.486 ( -1.338 -1.163 0.000) 1.773 3.773 ( -3.200 2.021 0.000) 3.785 4.075 ( -10.435 1.324 0.000) 10.518 5.474 ( 11.451 4.471 0.000) 12.293 5.775 ( 1.896 3.665 0.000) 4.126 11.325 ( 9.564 -16.266 0.000) 18.869 12.016 ( 2.400 -10.832 0.000) 11.095 12.492 ( -22.168 -20.702 0.000) 30.331 13.215 ( -35.300 -38.563 0.000) 52.280 18.873 ( 11.288 17.242 0.000) 20.608 19.145 ( 2.728 11.727 0.000) 12.041 ======================= Grid point 623 (109/112) ======================= q-point: ( 0.46 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.415 ( 6.335 11.205 0.000) 12.872 2.506 ( -2.733 10.405 0.000) 10.757 2.980 ( 4.321 8.712 0.000) 9.725 3.004 ( 2.611 6.547 0.000) 7.049 3.254 ( 2.375 4.198 0.000) 4.823 3.279 ( 0.744 3.912 0.000) 3.983 3.462 ( 4.369 1.060 0.000) 4.496 3.479 ( 0.647 -0.018 0.000) 0.647 3.734 ( 1.481 5.084 0.000) 5.296 3.862 ( -9.352 4.648 0.000) 10.443 5.672 ( 7.306 2.462 0.000) 7.710 5.772 ( -2.359 2.577 0.000) 3.494 11.639 ( 19.278 -20.627 0.000) 28.233 12.058 ( -20.190 -18.744 0.000) 27.549 12.155 ( 11.981 -21.482 0.000) 24.597 12.555 ( -26.726 -34.025 0.000) 43.267 19.057 ( 6.597 16.234 0.000) 17.523 19.149 ( -2.212 14.355 0.000) 14.525 ======================= Grid point 647 (110/112) ======================= q-point: ( 0.38 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.462 ( 9.677 9.677 0.000) 13.685 2.652 ( 3.473 3.473 0.000) 4.912 3.022 ( 5.103 5.103 0.000) 7.217 3.029 ( 5.354 5.354 0.000) 7.572 3.295 ( 1.796 1.796 0.000) 2.540 3.313 ( 5.000 5.000 0.000) 7.071 3.396 ( 8.828 8.828 0.000) 12.485 3.472 ( 0.441 0.441 0.000) 0.623 3.791 ( -0.023 -0.023 0.000) 0.033 4.030 ( -4.893 -4.893 0.000) 6.919 5.604 ( 7.142 7.142 0.000) 10.100 5.829 ( 1.242 1.242 0.000) 1.756 11.150 ( -0.257 -0.257 0.000) 0.364 11.842 ( -5.790 -5.790 0.000) 8.188 12.088 ( -17.825 -17.825 0.000) 25.209 12.465 ( -32.880 -32.880 0.000) 46.500 19.159 ( 10.597 10.597 0.000) 14.987 19.322 ( 5.440 5.440 0.000) 7.694 ======================= Grid point 649 (111/112) ======================= q-point: ( 0.46 0.38 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 338 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.614 ( 4.983 7.625 0.000) 9.109 2.675 ( -1.021 5.779 0.000) 5.868 3.109 ( 2.623 4.072 0.000) 4.844 3.111 ( 2.340 4.488 0.000) 5.061 3.326 ( 1.494 1.895 0.000) 2.413 3.352 ( -0.633 1.767 0.000) 1.877 3.523 ( 3.306 4.710 0.000) 5.754 3.539 ( 3.228 6.050 0.000) 6.857 3.802 ( 2.367 1.473 0.000) 2.788 3.904 ( -6.445 -0.372 0.000) 6.456 5.740 ( 5.501 3.670 0.000) 6.613 5.820 ( -2.117 1.794 0.000) 2.775 11.307 ( 14.752 -9.991 0.000) 17.817 11.708 ( -21.053 -14.045 0.000) 25.308 11.791 ( 1.363 -14.095 0.000) 14.161 11.936 ( -14.869 -25.438 0.000) 29.465 19.322 ( 5.169 9.438 0.000) 10.761 19.376 ( -0.081 7.694 0.000) 7.694 ======================= Grid point 675 (112/112) ======================= q-point: ( 0.46 0.46 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.27e-07 8.27e-07 1.56e-04 1.56e-04 3.36e-05 3.36e-05 Number of triplets: 182 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.724 ( 3.042 3.042 -0.000) 4.302 2.745 ( 1.067 1.067 0.000) 1.510 3.176 ( 2.029 2.029 0.000) 2.870 3.179 ( 1.824 1.824 0.000) 2.579 3.347 ( 0.639 0.639 0.000) 0.903 3.359 ( -0.420 -0.420 0.000) 0.594 3.632 ( 4.427 4.427 0.000) 6.261 3.654 ( 3.272 3.272 0.000) 4.627 3.813 ( 0.640 0.640 0.000) 0.905 3.862 ( -3.175 -3.175 0.000) 4.490 5.808 ( 2.556 2.556 0.000) 3.615 5.838 ( -0.246 -0.246 0.000) 0.347 11.247 ( 4.167 4.167 0.000) 5.892 11.453 ( -13.583 -13.583 0.000) 19.209 11.562 ( -6.788 -6.788 0.000) 9.600 11.575 ( -6.229 -6.229 0.000) 8.809 19.456 ( 3.617 3.617 0.000) 5.115 19.474 ( 1.853 1.853 0.000) 2.621 =================== 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 3/18252 10.0 231.021 231.021 30.469 -0.000 -0.000 0.000 3/18252 20.0 85.495 85.495 7.011 -0.000 -0.000 0.000 3/18252 30.0 50.723 50.723 3.253 -0.000 -0.000 0.000 3/18252 40.0 36.465 36.465 2.081 -0.000 -0.000 0.000 3/18252 50.0 28.767 28.767 1.546 -0.000 -0.000 0.000 3/18252 60.0 23.927 23.927 1.242 -0.000 -0.000 0.000 3/18252 70.0 20.608 20.608 1.046 -0.000 -0.000 0.000 3/18252 80.0 18.203 18.203 0.908 -0.000 -0.000 0.000 3/18252 90.0 16.387 16.387 0.805 -0.000 -0.000 0.000 3/18252 100.0 14.967 14.967 0.725 -0.000 0.000 0.000 3/18252 110.0 13.825 13.825 0.662 -0.000 0.000 0.000 3/18252 120.0 12.882 12.882 0.610 -0.000 0.000 0.000 3/18252 130.0 12.087 12.087 0.567 -0.000 0.000 0.000 3/18252 140.0 11.403 11.403 0.531 -0.000 0.000 0.000 3/18252 150.0 10.805 10.805 0.499 -0.000 0.000 0.000 3/18252 160.0 10.276 10.276 0.472 -0.000 0.000 0.000 3/18252 170.0 9.803 9.803 0.448 -0.000 0.000 0.000 3/18252 180.0 9.376 9.376 0.426 -0.000 0.000 0.000 3/18252 190.0 8.988 8.988 0.407 -0.000 0.000 0.000 3/18252 200.0 8.632 8.632 0.389 -0.000 0.000 0.000 3/18252 210.0 8.304 8.304 0.373 -0.000 0.000 0.000 3/18252 220.0 8.001 8.001 0.359 -0.000 0.000 0.000 3/18252 230.0 7.720 7.720 0.345 -0.000 0.000 0.000 3/18252 240.0 7.458 7.458 0.333 -0.000 0.000 0.000 3/18252 250.0 7.213 7.213 0.321 -0.000 0.000 0.000 3/18252 260.0 6.983 6.983 0.310 -0.000 0.000 0.000 3/18252 270.0 6.767 6.767 0.300 -0.000 0.000 0.000 3/18252 280.0 6.564 6.564 0.291 -0.000 0.000 0.000 3/18252 290.0 6.372 6.372 0.282 -0.000 0.000 0.000 3/18252 300.0 6.191 6.191 0.273 -0.000 0.000 0.000 3/18252 310.0 6.020 6.020 0.265 -0.000 0.000 0.000 3/18252 320.0 5.857 5.857 0.258 -0.000 0.000 0.000 3/18252 330.0 5.703 5.703 0.251 -0.000 0.000 0.000 3/18252 340.0 5.556 5.556 0.244 -0.000 0.000 0.000 3/18252 350.0 5.417 5.417 0.238 -0.000 0.000 0.000 3/18252 360.0 5.284 5.284 0.232 -0.000 0.000 0.000 3/18252 370.0 5.157 5.157 0.226 -0.000 0.000 0.000 3/18252 380.0 5.036 5.036 0.221 -0.000 0.000 0.000 3/18252 390.0 4.920 4.920 0.215 -0.000 0.000 0.000 3/18252 400.0 4.810 4.810 0.210 -0.000 0.000 0.000 3/18252 410.0 4.704 4.704 0.206 -0.000 0.000 0.000 3/18252 420.0 4.602 4.602 0.201 -0.000 0.000 0.000 3/18252 430.0 4.505 4.505 0.197 -0.000 0.000 0.000 3/18252 440.0 4.411 4.411 0.193 -0.000 0.000 0.000 3/18252 450.0 4.322 4.322 0.189 -0.000 0.000 0.000 3/18252 460.0 4.235 4.235 0.185 -0.000 0.000 0.000 3/18252 470.0 4.152 4.152 0.181 -0.000 0.000 0.000 3/18252 480.0 4.072 4.072 0.177 -0.000 0.000 0.000 3/18252 490.0 3.995 3.995 0.174 -0.000 0.000 0.000 3/18252 500.0 3.921 3.921 0.171 -0.000 0.000 0.000 3/18252 510.0 3.849 3.849 0.168 -0.000 0.000 0.000 3/18252 520.0 3.780 3.780 0.165 -0.000 0.000 0.000 3/18252 530.0 3.713 3.713 0.162 -0.000 0.000 0.000 3/18252 540.0 3.649 3.649 0.159 -0.000 0.000 0.000 3/18252 550.0 3.586 3.586 0.156 -0.000 0.000 0.000 3/18252 560.0 3.526 3.526 0.153 -0.000 0.000 0.000 3/18252 570.0 3.468 3.468 0.151 -0.000 0.000 0.000 3/18252 580.0 3.411 3.411 0.148 -0.000 0.000 0.000 3/18252 590.0 3.357 3.357 0.146 -0.000 0.000 0.000 3/18252 600.0 3.304 3.304 0.143 -0.000 0.000 0.000 3/18252 610.0 3.252 3.252 0.141 -0.000 0.000 0.000 3/18252 620.0 3.202 3.202 0.139 -0.000 0.000 0.000 3/18252 630.0 3.154 3.154 0.137 -0.000 0.000 0.000 3/18252 640.0 3.107 3.107 0.135 -0.000 0.000 0.000 3/18252 650.0 3.061 3.061 0.133 -0.000 0.000 0.000 3/18252 660.0 3.017 3.017 0.131 -0.000 0.000 0.000 3/18252 670.0 2.974 2.974 0.129 -0.000 0.000 0.000 3/18252 680.0 2.932 2.932 0.127 -0.000 0.000 0.000 3/18252 690.0 2.891 2.891 0.125 -0.000 0.000 0.000 3/18252 700.0 2.851 2.851 0.124 -0.000 0.000 0.000 3/18252 710.0 2.813 2.813 0.122 -0.000 0.000 0.000 3/18252 720.0 2.775 2.775 0.120 -0.000 0.000 0.000 3/18252 730.0 2.739 2.739 0.119 -0.000 0.000 0.000 3/18252 740.0 2.703 2.703 0.117 -0.000 0.000 0.000 3/18252 750.0 2.668 2.668 0.116 -0.000 0.000 0.000 3/18252 760.0 2.634 2.634 0.114 -0.000 0.000 0.000 3/18252 770.0 2.601 2.601 0.113 -0.000 0.000 0.000 3/18252 780.0 2.569 2.569 0.111 -0.000 0.000 0.000 3/18252 790.0 2.537 2.537 0.110 -0.000 0.000 0.000 3/18252 800.0 2.507 2.507 0.109 -0.000 0.000 0.000 3/18252 810.0 2.477 2.477 0.107 -0.000 0.000 0.000 3/18252 820.0 2.447 2.447 0.106 -0.000 0.000 0.000 3/18252 830.0 2.419 2.419 0.105 -0.000 0.000 0.000 3/18252 840.0 2.391 2.391 0.104 -0.000 0.000 0.000 3/18252 850.0 2.364 2.364 0.102 -0.000 0.000 0.000 3/18252 860.0 2.337 2.337 0.101 -0.000 0.000 0.000 3/18252 870.0 2.311 2.311 0.100 -0.000 0.000 0.000 3/18252 880.0 2.285 2.285 0.099 -0.000 0.000 0.000 3/18252 890.0 2.260 2.260 0.098 -0.000 0.000 0.000 3/18252 900.0 2.236 2.236 0.097 -0.000 0.000 0.000 3/18252 910.0 2.212 2.212 0.096 -0.000 0.000 0.000 3/18252 920.0 2.188 2.188 0.095 -0.000 0.000 0.000 3/18252 930.0 2.165 2.165 0.094 -0.000 0.000 0.000 3/18252 940.0 2.143 2.143 0.093 -0.000 0.000 0.000 3/18252 950.0 2.121 2.121 0.092 -0.000 0.000 0.000 3/18252 960.0 2.099 2.099 0.091 -0.000 0.000 0.000 3/18252 970.0 2.078 2.078 0.090 -0.000 0.000 0.000 3/18252 980.0 2.057 2.057 0.089 -0.000 0.000 0.000 3/18252 990.0 2.037 2.037 0.088 -0.000 0.000 0.000 3/18252 1000.0 2.017 2.017 0.087 -0.000 0.000 0.000 3/18252 Thermal conductivity related properties were written into "kappa-m13136.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:35:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|