----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 20:10:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Immm (71) Number of symmetry operations in supercell: 144 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.311818180000000 2.760358685000000 6.592074425000002 b 2.311818180000000 -2.760358685000000 6.592074425000002 c 2.311818180000000 2.760358685000000 -6.592074425000002 Atomic positions (fractional): *1 Cs 0.00000000000000 0.50000000000000 0.50000000000000 132.905 *2 Li 0.30791731496415 0.80791731496415 0.50000000000000 6.941 3 Li 0.69208268503585 0.19208268503585 0.50000000000000 6.941 *4 Br 0.78172565076593 0.78172565076593 0.00000000000000 79.904 5 Br 0.21827434923407 0.21827434923407 0.00000000000000 79.904 *6 Br 0.50000000000000 0.00000000000000 0.50000000000000 79.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.623636360000000 0.000000000000000 0.000000000000000 b 0.000000000000000 5.520717370000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.184148850000003 Atomic positions (fractional): *1 Cs 0.50000000000000 0.00000000000000 0.00000000000000 132.905 > 1 2 Cs 0.00000000000000 0.50000000000000 0.50000000000000 132.905 > 1 *3 Li 0.50000000000000 0.00000000000000 0.30791731496415 6.941 > 2 4 Li 0.00000000000000 0.50000000000000 0.19208268503585 6.941 > 3 5 Li 0.00000000000000 0.50000000000000 0.80791731496415 6.941 > 2 6 Li 0.50000000000000 0.00000000000000 0.69208268503585 6.941 > 3 *7 Br 0.50000000000000 0.50000000000000 0.28172565076593 79.904 > 4 8 Br 0.00000000000000 0.00000000000000 0.21827434923407 79.904 > 5 *9 Br 0.00000000000000 0.50000000000000 0.00000000000000 79.904 > 6 10 Br 0.00000000000000 0.00000000000000 0.78172565076593 79.904 > 4 11 Br 0.50000000000000 0.50000000000000 0.71827434923407 79.904 > 5 12 Br 0.50000000000000 0.00000000000000 0.50000000000000 79.904 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.870909080000001 0.000000000000000 0.000000000000000 b 0.000000000000000 16.562152110000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.184148850000003 Atomic positions (fractional): *1 Cs 0.16666666666667 0.00000000000000 0.00000000000000 132.905 > 1 2 Cs 0.50000000000000 0.00000000000000 0.00000000000000 132.905 > 1 3 Cs 0.83333333333333 0.00000000000000 0.00000000000000 132.905 > 1 4 Cs 0.16666666666667 0.33333333333333 0.00000000000000 132.905 > 1 5 Cs 0.50000000000000 0.33333333333333 0.00000000000000 132.905 > 1 6 Cs 0.83333333333333 0.33333333333333 0.00000000000000 132.905 > 1 7 Cs 0.16666666666667 0.66666666666667 0.00000000000000 132.905 > 1 8 Cs 0.50000000000000 0.66666666666667 0.00000000000000 132.905 > 1 9 Cs 0.83333333333333 0.66666666666667 0.00000000000000 132.905 > 1 10 Cs 0.00000000000000 0.16666666666667 0.50000000000000 132.905 > 1 11 Cs 0.33333333333333 0.16666666666667 0.50000000000000 132.905 > 1 12 Cs 0.66666666666667 0.16666666666667 0.50000000000000 132.905 > 1 13 Cs 0.00000000000000 0.50000000000000 0.50000000000000 132.905 > 1 14 Cs 0.33333333333333 0.50000000000000 0.50000000000000 132.905 > 1 15 Cs 0.66666666666667 0.50000000000000 0.50000000000000 132.905 > 1 16 Cs 0.00000000000000 0.83333333333333 0.50000000000000 132.905 > 1 17 Cs 0.33333333333333 0.83333333333333 0.50000000000000 132.905 > 1 18 Cs 0.66666666666667 0.83333333333333 0.50000000000000 132.905 > 1 *19 Li 0.16666666666667 0.00000000000000 0.30791731496415 6.941 > 2 20 Li 0.50000000000000 0.00000000000000 0.30791731496415 6.941 > 2 21 Li 0.83333333333333 0.00000000000000 0.30791731496415 6.941 > 2 22 Li 0.16666666666667 0.33333333333333 0.30791731496415 6.941 > 2 23 Li 0.50000000000000 0.33333333333333 0.30791731496415 6.941 > 2 24 Li 0.83333333333333 0.33333333333333 0.30791731496415 6.941 > 2 25 Li 0.16666666666667 0.66666666666667 0.30791731496415 6.941 > 2 26 Li 0.50000000000000 0.66666666666667 0.30791731496415 6.941 > 2 27 Li 0.83333333333333 0.66666666666667 0.30791731496415 6.941 > 2 28 Li 0.00000000000000 0.16666666666667 0.19208268503585 6.941 > 3 29 Li 0.33333333333333 0.16666666666667 0.19208268503585 6.941 > 3 30 Li 0.66666666666667 0.16666666666667 0.19208268503585 6.941 > 3 31 Li 0.00000000000000 0.50000000000000 0.19208268503585 6.941 > 3 32 Li 0.33333333333333 0.50000000000000 0.19208268503585 6.941 > 3 33 Li 0.66666666666667 0.50000000000000 0.19208268503585 6.941 > 3 34 Li 0.00000000000000 0.83333333333333 0.19208268503585 6.941 > 3 35 Li 0.33333333333333 0.83333333333333 0.19208268503585 6.941 > 3 36 Li 0.66666666666667 0.83333333333333 0.19208268503585 6.941 > 3 37 Li 0.00000000000000 0.16666666666667 0.80791731496415 6.941 > 2 38 Li 0.33333333333333 0.16666666666667 0.80791731496415 6.941 > 2 39 Li 0.66666666666667 0.16666666666667 0.80791731496415 6.941 > 2 40 Li 0.00000000000000 0.50000000000000 0.80791731496415 6.941 > 2 41 Li 0.33333333333333 0.50000000000000 0.80791731496415 6.941 > 2 42 Li 0.66666666666667 0.50000000000000 0.80791731496415 6.941 > 2 43 Li 0.00000000000000 0.83333333333333 0.80791731496415 6.941 > 2 44 Li 0.33333333333333 0.83333333333333 0.80791731496415 6.941 > 2 45 Li 0.66666666666667 0.83333333333333 0.80791731496415 6.941 > 2 46 Li 0.16666666666667 0.00000000000000 0.69208268503585 6.941 > 3 47 Li 0.50000000000000 0.00000000000000 0.69208268503585 6.941 > 3 48 Li 0.83333333333333 0.00000000000000 0.69208268503585 6.941 > 3 49 Li 0.16666666666667 0.33333333333333 0.69208268503585 6.941 > 3 50 Li 0.50000000000000 0.33333333333333 0.69208268503585 6.941 > 3 51 Li 0.83333333333333 0.33333333333333 0.69208268503585 6.941 > 3 52 Li 0.16666666666667 0.66666666666667 0.69208268503585 6.941 > 3 53 Li 0.50000000000000 0.66666666666667 0.69208268503585 6.941 > 3 54 Li 0.83333333333333 0.66666666666667 0.69208268503585 6.941 > 3 *55 Br 0.16666666666667 0.16666666666667 0.28172565076593 79.904 > 4 56 Br 0.50000000000000 0.16666666666667 0.28172565076593 79.904 > 4 57 Br 0.83333333333333 0.16666666666667 0.28172565076593 79.904 > 4 58 Br 0.16666666666667 0.50000000000000 0.28172565076593 79.904 > 4 59 Br 0.50000000000000 0.50000000000000 0.28172565076593 79.904 > 4 60 Br 0.83333333333333 0.50000000000000 0.28172565076593 79.904 > 4 61 Br 0.16666666666667 0.83333333333333 0.28172565076593 79.904 > 4 62 Br 0.50000000000000 0.83333333333333 0.28172565076593 79.904 > 4 63 Br 0.83333333333333 0.83333333333333 0.28172565076593 79.904 > 4 64 Br 0.00000000000000 0.00000000000000 0.21827434923407 79.904 > 5 65 Br 0.33333333333333 0.00000000000000 0.21827434923407 79.904 > 5 66 Br 0.66666666666667 0.00000000000000 0.21827434923407 79.904 > 5 67 Br 0.00000000000000 0.33333333333333 0.21827434923407 79.904 > 5 68 Br 0.33333333333333 0.33333333333333 0.21827434923407 79.904 > 5 69 Br 0.66666666666667 0.33333333333333 0.21827434923407 79.904 > 5 70 Br 0.00000000000000 0.66666666666667 0.21827434923407 79.904 > 5 71 Br 0.33333333333333 0.66666666666667 0.21827434923407 79.904 > 5 72 Br 0.66666666666667 0.66666666666667 0.21827434923407 79.904 > 5 *73 Br 0.00000000000000 0.16666666666667 0.00000000000000 79.904 > 6 74 Br 0.33333333333333 0.16666666666667 0.00000000000000 79.904 > 6 75 Br 0.66666666666667 0.16666666666667 0.00000000000000 79.904 > 6 76 Br 0.00000000000000 0.50000000000000 0.00000000000000 79.904 > 6 77 Br 0.33333333333333 0.50000000000000 0.00000000000000 79.904 > 6 78 Br 0.66666666666667 0.50000000000000 0.00000000000000 79.904 > 6 79 Br 0.00000000000000 0.83333333333333 0.00000000000000 79.904 > 6 80 Br 0.33333333333333 0.83333333333333 0.00000000000000 79.904 > 6 81 Br 0.66666666666667 0.83333333333333 0.00000000000000 79.904 > 6 82 Br 0.00000000000000 0.00000000000000 0.78172565076593 79.904 > 4 83 Br 0.33333333333333 0.00000000000000 0.78172565076593 79.904 > 4 84 Br 0.66666666666667 0.00000000000000 0.78172565076593 79.904 > 4 85 Br 0.00000000000000 0.33333333333333 0.78172565076593 79.904 > 4 86 Br 0.33333333333333 0.33333333333333 0.78172565076593 79.904 > 4 87 Br 0.66666666666667 0.33333333333333 0.78172565076593 79.904 > 4 88 Br 0.00000000000000 0.66666666666667 0.78172565076593 79.904 > 4 89 Br 0.33333333333333 0.66666666666667 0.78172565076593 79.904 > 4 90 Br 0.66666666666667 0.66666666666667 0.78172565076593 79.904 > 4 91 Br 0.16666666666667 0.16666666666667 0.71827434923407 79.904 > 5 92 Br 0.50000000000000 0.16666666666667 0.71827434923407 79.904 > 5 93 Br 0.83333333333333 0.16666666666667 0.71827434923407 79.904 > 5 94 Br 0.16666666666667 0.50000000000000 0.71827434923407 79.904 > 5 95 Br 0.50000000000000 0.50000000000000 0.71827434923407 79.904 > 5 96 Br 0.83333333333333 0.50000000000000 0.71827434923407 79.904 > 5 97 Br 0.16666666666667 0.83333333333333 0.71827434923407 79.904 > 5 98 Br 0.50000000000000 0.83333333333333 0.71827434923407 79.904 > 5 99 Br 0.83333333333333 0.83333333333333 0.71827434923407 79.904 > 5 100 Br 0.16666666666667 0.00000000000000 0.50000000000000 79.904 > 6 101 Br 0.50000000000000 0.00000000000000 0.50000000000000 79.904 > 6 102 Br 0.83333333333333 0.00000000000000 0.50000000000000 79.904 > 6 103 Br 0.16666666666667 0.33333333333333 0.50000000000000 79.904 > 6 104 Br 0.50000000000000 0.33333333333333 0.50000000000000 79.904 > 6 105 Br 0.83333333333333 0.33333333333333 0.50000000000000 79.904 > 6 106 Br 0.16666666666667 0.66666666666667 0.50000000000000 79.904 > 6 107 Br 0.50000000000000 0.66666666666667 0.50000000000000 79.904 > 6 108 Br 0.83333333333333 0.66666666666667 0.50000000000000 79.904 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1089602 0.0000000 0.0000000 0.0000000 3.2213290 0.0000000 0.0000000 0.0000000 3.0343726 -------------------------- Born effective charges -------------------------- 1 Cs 1.4058095 0.0000000 0.0000000 0.0000000 1.3061653 0.0000000 0.0000000 0.0000000 1.2859001 2 Li 1.0894316 0.0000000 0.0000000 0.0000000 1.2318252 0.0000000 0.0000000 0.0000000 1.0525363 3 Li 1.0894316 0.0000000 0.0000000 0.0000000 1.2318252 0.0000000 0.0000000 0.0000000 1.0525363 4 Br -1.3051563 0.0000000 0.0000000 0.0000000 -1.3048084 0.0000000 0.0000000 0.0000000 -0.9917077 5 Br -1.3051563 0.0000000 0.0000000 0.0000000 -1.3048084 0.0000000 0.0000000 0.0000000 -0.9917077 6 Br -0.9743601 0.0000000 0.0000000 0.0000000 -1.1601990 0.0000000 0.0000000 0.0000000 -1.4075574 ---------------------------------------------------------------------------- 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: 3690/3690 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 480 Number of blocks in projector: 488 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 10 --- Eigsh_solver_block: 1 / 10 --- Block_size: 104 Use standard eigh solver. --- Eigsh_solver_block: 2 / 10 --- Block_size: 104 Use standard eigh solver. --- Eigsh_solver_block: 3 / 10 --- Block_size: 104 Use standard eigh solver. --- Eigsh_solver_block: 4 / 10 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 5 / 10 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 6 / 10 --- Block_size: 36 Use standard eigh solver. --- Eigsh_solver_block: 7 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 10 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (480, 468), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (36, 36), data: True |-- (64, 64), data: True |-- (64, 64), data: True |-- (104, 100), data: True |-- (104, 100), data: True |-- (104, 100), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 160 - Time: 0.364 Solver_block: 160 / 160 - Time: 0.261 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.633 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 324/324 Permutation basis: 3690/3690 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 480 Number of blocks in projector: 488 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 10 --- Eigsh_solver_block: 1 / 10 --- Block_size: 104 Use standard eigh solver. --- Eigsh_solver_block: 2 / 10 --- Block_size: 104 Use standard eigh solver. --- Eigsh_solver_block: 3 / 10 --- Block_size: 104 Use standard eigh solver. --- Eigsh_solver_block: 4 / 10 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 5 / 10 --- Block_size: 64 Use standard eigh solver. --- Eigsh_solver_block: 6 / 10 --- Block_size: 36 Use standard eigh solver. --- Eigsh_solver_block: 7 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 10 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 10 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (480, 468), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (36, 36), data: True |-- (64, 64), data: True |-- (64, 64), data: True |-- (104, 100), data: True |-- (104, 100), data: True |-- (104, 100), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 20:10:56]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:10:57]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Immm (71) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.311818180000000 2.760358685000000 6.592074425000002 b 2.311818180000000 -2.760358685000000 6.592074425000002 c 2.311818180000000 2.760358685000000 -6.592074425000002 Atomic positions (fractional): 1 Cs 0.00000000000000 0.50000000000000 0.50000000000000 132.905 2 Li 0.30791731496415 0.80791731496415 0.50000000000000 6.941 3 Li 0.69208268503585 0.19208268503585 0.50000000000000 6.941 4 Br 0.78172565076593 0.78172565076593 0.00000000000000 79.904 5 Br 0.21827434923407 0.21827434923407 0.00000000000000 79.904 6 Br 0.50000000000000 0.00000000000000 0.50000000000000 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.870909080000001 0.000000000000000 0.000000000000000 b 0.000000000000000 16.562152110000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.184148850000003 Atomic positions (fractional): 1 Cs 0.16666666666667 0.00000000000000 0.00000000000000 132.905 > 1 2 Cs 0.50000000000000 0.00000000000000 0.00000000000000 132.905 > 1 3 Cs 0.83333333333333 0.00000000000000 0.00000000000000 132.905 > 1 4 Cs 0.16666666666667 0.33333333333333 0.00000000000000 132.905 > 1 5 Cs 0.50000000000000 0.33333333333333 0.00000000000000 132.905 > 1 6 Cs 0.83333333333333 0.33333333333333 0.00000000000000 132.905 > 1 7 Cs 0.16666666666667 0.66666666666667 0.00000000000000 132.905 > 1 8 Cs 0.50000000000000 0.66666666666667 0.00000000000000 132.905 > 1 9 Cs 0.83333333333333 0.66666666666667 0.00000000000000 132.905 > 1 10 Cs 0.00000000000000 0.16666666666667 0.50000000000000 132.905 > 1 11 Cs 0.33333333333333 0.16666666666667 0.50000000000000 132.905 > 1 12 Cs 0.66666666666667 0.16666666666667 0.50000000000000 132.905 > 1 13 Cs 0.00000000000000 0.50000000000000 0.50000000000000 132.905 > 1 14 Cs 0.33333333333333 0.50000000000000 0.50000000000000 132.905 > 1 15 Cs 0.66666666666667 0.50000000000000 0.50000000000000 132.905 > 1 16 Cs 0.00000000000000 0.83333333333333 0.50000000000000 132.905 > 1 17 Cs 0.33333333333333 0.83333333333333 0.50000000000000 132.905 > 1 18 Cs 0.66666666666667 0.83333333333333 0.50000000000000 132.905 > 1 19 Li 0.16666666666667 0.00000000000000 0.30791731496415 6.941 > 19 20 Li 0.50000000000000 0.00000000000000 0.30791731496415 6.941 > 19 21 Li 0.83333333333333 0.00000000000000 0.30791731496415 6.941 > 19 22 Li 0.16666666666667 0.33333333333333 0.30791731496415 6.941 > 19 23 Li 0.50000000000000 0.33333333333333 0.30791731496415 6.941 > 19 24 Li 0.83333333333333 0.33333333333333 0.30791731496415 6.941 > 19 25 Li 0.16666666666667 0.66666666666667 0.30791731496415 6.941 > 19 26 Li 0.50000000000000 0.66666666666667 0.30791731496415 6.941 > 19 27 Li 0.83333333333333 0.66666666666667 0.30791731496415 6.941 > 19 28 Li 0.00000000000000 0.16666666666667 0.19208268503585 6.941 > 28 29 Li 0.33333333333333 0.16666666666667 0.19208268503585 6.941 > 28 30 Li 0.66666666666667 0.16666666666667 0.19208268503585 6.941 > 28 31 Li 0.00000000000000 0.50000000000000 0.19208268503585 6.941 > 28 32 Li 0.33333333333333 0.50000000000000 0.19208268503585 6.941 > 28 33 Li 0.66666666666667 0.50000000000000 0.19208268503585 6.941 > 28 34 Li 0.00000000000000 0.83333333333333 0.19208268503585 6.941 > 28 35 Li 0.33333333333333 0.83333333333333 0.19208268503585 6.941 > 28 36 Li 0.66666666666667 0.83333333333333 0.19208268503585 6.941 > 28 37 Li 0.00000000000000 0.16666666666667 0.80791731496415 6.941 > 19 38 Li 0.33333333333333 0.16666666666667 0.80791731496415 6.941 > 19 39 Li 0.66666666666667 0.16666666666667 0.80791731496415 6.941 > 19 40 Li 0.00000000000000 0.50000000000000 0.80791731496415 6.941 > 19 41 Li 0.33333333333333 0.50000000000000 0.80791731496415 6.941 > 19 42 Li 0.66666666666667 0.50000000000000 0.80791731496415 6.941 > 19 43 Li 0.00000000000000 0.83333333333333 0.80791731496415 6.941 > 19 44 Li 0.33333333333333 0.83333333333333 0.80791731496415 6.941 > 19 45 Li 0.66666666666667 0.83333333333333 0.80791731496415 6.941 > 19 46 Li 0.16666666666667 0.00000000000000 0.69208268503585 6.941 > 28 47 Li 0.50000000000000 0.00000000000000 0.69208268503585 6.941 > 28 48 Li 0.83333333333333 0.00000000000000 0.69208268503585 6.941 > 28 49 Li 0.16666666666667 0.33333333333333 0.69208268503585 6.941 > 28 50 Li 0.50000000000000 0.33333333333333 0.69208268503585 6.941 > 28 51 Li 0.83333333333333 0.33333333333333 0.69208268503585 6.941 > 28 52 Li 0.16666666666667 0.66666666666667 0.69208268503585 6.941 > 28 53 Li 0.50000000000000 0.66666666666667 0.69208268503585 6.941 > 28 54 Li 0.83333333333333 0.66666666666667 0.69208268503585 6.941 > 28 55 Br 0.16666666666667 0.16666666666667 0.28172565076593 79.904 > 55 56 Br 0.50000000000000 0.16666666666667 0.28172565076593 79.904 > 55 57 Br 0.83333333333333 0.16666666666667 0.28172565076593 79.904 > 55 58 Br 0.16666666666667 0.50000000000000 0.28172565076593 79.904 > 55 59 Br 0.50000000000000 0.50000000000000 0.28172565076593 79.904 > 55 60 Br 0.83333333333333 0.50000000000000 0.28172565076593 79.904 > 55 61 Br 0.16666666666667 0.83333333333333 0.28172565076593 79.904 > 55 62 Br 0.50000000000000 0.83333333333333 0.28172565076593 79.904 > 55 63 Br 0.83333333333333 0.83333333333333 0.28172565076593 79.904 > 55 64 Br 0.00000000000000 0.00000000000000 0.21827434923407 79.904 > 64 65 Br 0.33333333333333 0.00000000000000 0.21827434923407 79.904 > 64 66 Br 0.66666666666667 0.00000000000000 0.21827434923407 79.904 > 64 67 Br 0.00000000000000 0.33333333333333 0.21827434923407 79.904 > 64 68 Br 0.33333333333333 0.33333333333333 0.21827434923407 79.904 > 64 69 Br 0.66666666666667 0.33333333333333 0.21827434923407 79.904 > 64 70 Br 0.00000000000000 0.66666666666667 0.21827434923407 79.904 > 64 71 Br 0.33333333333333 0.66666666666667 0.21827434923407 79.904 > 64 72 Br 0.66666666666667 0.66666666666667 0.21827434923407 79.904 > 64 73 Br 0.00000000000000 0.16666666666667 0.00000000000000 79.904 > 73 74 Br 0.33333333333333 0.16666666666667 0.00000000000000 79.904 > 73 75 Br 0.66666666666667 0.16666666666667 0.00000000000000 79.904 > 73 76 Br 0.00000000000000 0.50000000000000 0.00000000000000 79.904 > 73 77 Br 0.33333333333333 0.50000000000000 0.00000000000000 79.904 > 73 78 Br 0.66666666666667 0.50000000000000 0.00000000000000 79.904 > 73 79 Br 0.00000000000000 0.83333333333333 0.00000000000000 79.904 > 73 80 Br 0.33333333333333 0.83333333333333 0.00000000000000 79.904 > 73 81 Br 0.66666666666667 0.83333333333333 0.00000000000000 79.904 > 73 82 Br 0.00000000000000 0.00000000000000 0.78172565076593 79.904 > 55 83 Br 0.33333333333333 0.00000000000000 0.78172565076593 79.904 > 55 84 Br 0.66666666666667 0.00000000000000 0.78172565076593 79.904 > 55 85 Br 0.00000000000000 0.33333333333333 0.78172565076593 79.904 > 55 86 Br 0.33333333333333 0.33333333333333 0.78172565076593 79.904 > 55 87 Br 0.66666666666667 0.33333333333333 0.78172565076593 79.904 > 55 88 Br 0.00000000000000 0.66666666666667 0.78172565076593 79.904 > 55 89 Br 0.33333333333333 0.66666666666667 0.78172565076593 79.904 > 55 90 Br 0.66666666666667 0.66666666666667 0.78172565076593 79.904 > 55 91 Br 0.16666666666667 0.16666666666667 0.71827434923407 79.904 > 64 92 Br 0.50000000000000 0.16666666666667 0.71827434923407 79.904 > 64 93 Br 0.83333333333333 0.16666666666667 0.71827434923407 79.904 > 64 94 Br 0.16666666666667 0.50000000000000 0.71827434923407 79.904 > 64 95 Br 0.50000000000000 0.50000000000000 0.71827434923407 79.904 > 64 96 Br 0.83333333333333 0.50000000000000 0.71827434923407 79.904 > 64 97 Br 0.16666666666667 0.83333333333333 0.71827434923407 79.904 > 64 98 Br 0.50000000000000 0.83333333333333 0.71827434923407 79.904 > 64 99 Br 0.83333333333333 0.83333333333333 0.71827434923407 79.904 > 64 100 Br 0.16666666666667 0.00000000000000 0.50000000000000 79.904 > 73 101 Br 0.50000000000000 0.00000000000000 0.50000000000000 79.904 > 73 102 Br 0.83333333333333 0.00000000000000 0.50000000000000 79.904 > 73 103 Br 0.16666666666667 0.33333333333333 0.50000000000000 79.904 > 73 104 Br 0.50000000000000 0.33333333333333 0.50000000000000 79.904 > 73 105 Br 0.83333333333333 0.33333333333333 0.50000000000000 79.904 > 73 106 Br 0.16666666666667 0.66666666666667 0.50000000000000 79.904 > 73 107 Br 0.50000000000000 0.66666666666667 0.50000000000000 79.904 > 73 108 Br 0.83333333333333 0.66666666666667 0.50000000000000 79.904 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.1089602 0.0000000 0.0000000 0.0000000 3.2213290 0.0000000 0.0000000 0.0000000 3.0343726 -------------------------- Born effective charges -------------------------- 1 Cs 1.4058095 0.0000000 0.0000000 0.0000000 1.3061653 0.0000000 0.0000000 0.0000000 1.2859001 2 Li 1.0894316 0.0000000 0.0000000 0.0000000 1.2318252 0.0000000 0.0000000 0.0000000 1.0525363 3 Li 1.0894316 0.0000000 0.0000000 0.0000000 1.2318252 0.0000000 0.0000000 0.0000000 1.0525363 4 Br -1.3051563 0.0000000 0.0000000 0.0000000 -1.3048084 0.0000000 0.0000000 0.0000000 -0.9917077 5 Br -1.3051563 0.0000000 0.0000000 0.0000000 -1.3048084 0.0000000 0.0000000 0.0000000 -0.9917077 6 Br -0.9743601 0.0000000 0.0000000 0.0000000 -1.1601990 0.0000000 0.0000000 0.0000000 -1.4075574 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 19, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 55, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 20:11:04]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:11:04]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: Immm (71) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.311818180000000 2.760358685000000 6.592074425000002 b 2.311818180000000 -2.760358685000000 6.592074425000002 c 2.311818180000000 2.760358685000000 -6.592074425000002 Atomic positions (fractional): 1 Cs 0.00000000000000 0.50000000000000 0.50000000000000 132.905 2 Li 0.30791731496415 0.80791731496415 0.50000000000000 6.941 3 Li 0.69208268503585 0.19208268503585 0.50000000000000 6.941 4 Br 0.78172565076593 0.78172565076593 0.00000000000000 79.904 5 Br 0.21827434923407 0.21827434923407 0.00000000000000 79.904 6 Br 0.50000000000000 0.00000000000000 0.50000000000000 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.870909080000001 0.000000000000000 0.000000000000000 b 0.000000000000000 16.562152110000000 0.000000000000000 c 0.000000000000000 0.000000000000000 13.184148850000003 Atomic positions (fractional): 1 Cs 0.16666666666667 0.00000000000000 0.00000000000000 132.905 > 1 2 Cs 0.50000000000000 0.00000000000000 0.00000000000000 132.905 > 1 3 Cs 0.83333333333333 0.00000000000000 0.00000000000000 132.905 > 1 4 Cs 0.16666666666667 0.33333333333333 0.00000000000000 132.905 > 1 5 Cs 0.50000000000000 0.33333333333333 0.00000000000000 132.905 > 1 6 Cs 0.83333333333333 0.33333333333333 0.00000000000000 132.905 > 1 7 Cs 0.16666666666667 0.66666666666667 0.00000000000000 132.905 > 1 8 Cs 0.50000000000000 0.66666666666667 0.00000000000000 132.905 > 1 9 Cs 0.83333333333333 0.66666666666667 0.00000000000000 132.905 > 1 10 Cs 0.00000000000000 0.16666666666667 0.50000000000000 132.905 > 1 11 Cs 0.33333333333333 0.16666666666667 0.50000000000000 132.905 > 1 12 Cs 0.66666666666667 0.16666666666667 0.50000000000000 132.905 > 1 13 Cs 0.00000000000000 0.50000000000000 0.50000000000000 132.905 > 1 14 Cs 0.33333333333333 0.50000000000000 0.50000000000000 132.905 > 1 15 Cs 0.66666666666667 0.50000000000000 0.50000000000000 132.905 > 1 16 Cs 0.00000000000000 0.83333333333333 0.50000000000000 132.905 > 1 17 Cs 0.33333333333333 0.83333333333333 0.50000000000000 132.905 > 1 18 Cs 0.66666666666667 0.83333333333333 0.50000000000000 132.905 > 1 19 Li 0.16666666666667 0.00000000000000 0.30791731496415 6.941 > 19 20 Li 0.50000000000000 0.00000000000000 0.30791731496415 6.941 > 19 21 Li 0.83333333333333 0.00000000000000 0.30791731496415 6.941 > 19 22 Li 0.16666666666667 0.33333333333333 0.30791731496415 6.941 > 19 23 Li 0.50000000000000 0.33333333333333 0.30791731496415 6.941 > 19 24 Li 0.83333333333333 0.33333333333333 0.30791731496415 6.941 > 19 25 Li 0.16666666666667 0.66666666666667 0.30791731496415 6.941 > 19 26 Li 0.50000000000000 0.66666666666667 0.30791731496415 6.941 > 19 27 Li 0.83333333333333 0.66666666666667 0.30791731496415 6.941 > 19 28 Li 0.00000000000000 0.16666666666667 0.19208268503585 6.941 > 28 29 Li 0.33333333333333 0.16666666666667 0.19208268503585 6.941 > 28 30 Li 0.66666666666667 0.16666666666667 0.19208268503585 6.941 > 28 31 Li 0.00000000000000 0.50000000000000 0.19208268503585 6.941 > 28 32 Li 0.33333333333333 0.50000000000000 0.19208268503585 6.941 > 28 33 Li 0.66666666666667 0.50000000000000 0.19208268503585 6.941 > 28 34 Li 0.00000000000000 0.83333333333333 0.19208268503585 6.941 > 28 35 Li 0.33333333333333 0.83333333333333 0.19208268503585 6.941 > 28 36 Li 0.66666666666667 0.83333333333333 0.19208268503585 6.941 > 28 37 Li 0.00000000000000 0.16666666666667 0.80791731496415 6.941 > 19 38 Li 0.33333333333333 0.16666666666667 0.80791731496415 6.941 > 19 39 Li 0.66666666666667 0.16666666666667 0.80791731496415 6.941 > 19 40 Li 0.00000000000000 0.50000000000000 0.80791731496415 6.941 > 19 41 Li 0.33333333333333 0.50000000000000 0.80791731496415 6.941 > 19 42 Li 0.66666666666667 0.50000000000000 0.80791731496415 6.941 > 19 43 Li 0.00000000000000 0.83333333333333 0.80791731496415 6.941 > 19 44 Li 0.33333333333333 0.83333333333333 0.80791731496415 6.941 > 19 45 Li 0.66666666666667 0.83333333333333 0.80791731496415 6.941 > 19 46 Li 0.16666666666667 0.00000000000000 0.69208268503585 6.941 > 28 47 Li 0.50000000000000 0.00000000000000 0.69208268503585 6.941 > 28 48 Li 0.83333333333333 0.00000000000000 0.69208268503585 6.941 > 28 49 Li 0.16666666666667 0.33333333333333 0.69208268503585 6.941 > 28 50 Li 0.50000000000000 0.33333333333333 0.69208268503585 6.941 > 28 51 Li 0.83333333333333 0.33333333333333 0.69208268503585 6.941 > 28 52 Li 0.16666666666667 0.66666666666667 0.69208268503585 6.941 > 28 53 Li 0.50000000000000 0.66666666666667 0.69208268503585 6.941 > 28 54 Li 0.83333333333333 0.66666666666667 0.69208268503585 6.941 > 28 55 Br 0.16666666666667 0.16666666666667 0.28172565076593 79.904 > 55 56 Br 0.50000000000000 0.16666666666667 0.28172565076593 79.904 > 55 57 Br 0.83333333333333 0.16666666666667 0.28172565076593 79.904 > 55 58 Br 0.16666666666667 0.50000000000000 0.28172565076593 79.904 > 55 59 Br 0.50000000000000 0.50000000000000 0.28172565076593 79.904 > 55 60 Br 0.83333333333333 0.50000000000000 0.28172565076593 79.904 > 55 61 Br 0.16666666666667 0.83333333333333 0.28172565076593 79.904 > 55 62 Br 0.50000000000000 0.83333333333333 0.28172565076593 79.904 > 55 63 Br 0.83333333333333 0.83333333333333 0.28172565076593 79.904 > 55 64 Br 0.00000000000000 0.00000000000000 0.21827434923407 79.904 > 64 65 Br 0.33333333333333 0.00000000000000 0.21827434923407 79.904 > 64 66 Br 0.66666666666667 0.00000000000000 0.21827434923407 79.904 > 64 67 Br 0.00000000000000 0.33333333333333 0.21827434923407 79.904 > 64 68 Br 0.33333333333333 0.33333333333333 0.21827434923407 79.904 > 64 69 Br 0.66666666666667 0.33333333333333 0.21827434923407 79.904 > 64 70 Br 0.00000000000000 0.66666666666667 0.21827434923407 79.904 > 64 71 Br 0.33333333333333 0.66666666666667 0.21827434923407 79.904 > 64 72 Br 0.66666666666667 0.66666666666667 0.21827434923407 79.904 > 64 73 Br 0.00000000000000 0.16666666666667 0.00000000000000 79.904 > 73 74 Br 0.33333333333333 0.16666666666667 0.00000000000000 79.904 > 73 75 Br 0.66666666666667 0.16666666666667 0.00000000000000 79.904 > 73 76 Br 0.00000000000000 0.50000000000000 0.00000000000000 79.904 > 73 77 Br 0.33333333333333 0.50000000000000 0.00000000000000 79.904 > 73 78 Br 0.66666666666667 0.50000000000000 0.00000000000000 79.904 > 73 79 Br 0.00000000000000 0.83333333333333 0.00000000000000 79.904 > 73 80 Br 0.33333333333333 0.83333333333333 0.00000000000000 79.904 > 73 81 Br 0.66666666666667 0.83333333333333 0.00000000000000 79.904 > 73 82 Br 0.00000000000000 0.00000000000000 0.78172565076593 79.904 > 55 83 Br 0.33333333333333 0.00000000000000 0.78172565076593 79.904 > 55 84 Br 0.66666666666667 0.00000000000000 0.78172565076593 79.904 > 55 85 Br 0.00000000000000 0.33333333333333 0.78172565076593 79.904 > 55 86 Br 0.33333333333333 0.33333333333333 0.78172565076593 79.904 > 55 87 Br 0.66666666666667 0.33333333333333 0.78172565076593 79.904 > 55 88 Br 0.00000000000000 0.66666666666667 0.78172565076593 79.904 > 55 89 Br 0.33333333333333 0.66666666666667 0.78172565076593 79.904 > 55 90 Br 0.66666666666667 0.66666666666667 0.78172565076593 79.904 > 55 91 Br 0.16666666666667 0.16666666666667 0.71827434923407 79.904 > 64 92 Br 0.50000000000000 0.16666666666667 0.71827434923407 79.904 > 64 93 Br 0.83333333333333 0.16666666666667 0.71827434923407 79.904 > 64 94 Br 0.16666666666667 0.50000000000000 0.71827434923407 79.904 > 64 95 Br 0.50000000000000 0.50000000000000 0.71827434923407 79.904 > 64 96 Br 0.83333333333333 0.50000000000000 0.71827434923407 79.904 > 64 97 Br 0.16666666666667 0.83333333333333 0.71827434923407 79.904 > 64 98 Br 0.50000000000000 0.83333333333333 0.71827434923407 79.904 > 64 99 Br 0.83333333333333 0.83333333333333 0.71827434923407 79.904 > 64 100 Br 0.16666666666667 0.00000000000000 0.50000000000000 79.904 > 73 101 Br 0.50000000000000 0.00000000000000 0.50000000000000 79.904 > 73 102 Br 0.83333333333333 0.00000000000000 0.50000000000000 79.904 > 73 103 Br 0.16666666666667 0.33333333333333 0.50000000000000 79.904 > 73 104 Br 0.50000000000000 0.33333333333333 0.50000000000000 79.904 > 73 105 Br 0.83333333333333 0.33333333333333 0.50000000000000 79.904 > 73 106 Br 0.16666666666667 0.66666666666667 0.50000000000000 79.904 > 73 107 Br 0.50000000000000 0.66666666666667 0.50000000000000 79.904 > 73 108 Br 0.83333333333333 0.66666666666667 0.50000000000000 79.904 > 73 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.1089602 0.0000000 0.0000000 0.0000000 3.2213290 0.0000000 0.0000000 0.0000000 3.0343726 -------------------------- Born effective charges -------------------------- 1 Cs 1.4058095 0.0000000 0.0000000 0.0000000 1.3061653 0.0000000 0.0000000 0.0000000 1.2859001 2 Li 1.0894316 0.0000000 0.0000000 0.0000000 1.2318252 0.0000000 0.0000000 0.0000000 1.0525363 3 Li 1.0894316 0.0000000 0.0000000 0.0000000 1.2318252 0.0000000 0.0000000 0.0000000 1.0525363 4 Br -1.3051563 0.0000000 0.0000000 0.0000000 -1.3048084 0.0000000 0.0000000 0.0000000 -0.9917077 5 Br -1.3051563 0.0000000 0.0000000 0.0000000 -1.3048084 0.0000000 0.0000000 0.0000000 -0.9917077 6 Br -0.9743601 0.0000000 0.0000000 0.0000000 -1.1601990 0.0000000 0.0000000 0.0000000 -1.4075574 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 1 792 ] Grid generation matrix: [ 0 11 11 ] [ 9 0 9 ] [ 4 4 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.75, Number of G-points: 315, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/150) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 150 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 1.223 ( 0.000 0.000 0.000) 0.000 1.371 ( 0.000 0.000 0.000) 0.000 1.718 ( 0.000 0.000 0.000) 0.000 2.101 ( 0.000 0.000 0.000) 0.000 2.148 ( 0.000 0.000 0.000) 0.000 2.649 ( 0.000 0.000 0.000) 0.000 2.875 ( 0.000 0.000 0.000) 0.000 3.124 ( 0.000 0.000 0.000) 0.000 3.172 ( 0.000 0.000 0.000) 0.000 3.185 ( 0.000 0.000 0.000) 0.000 3.719 ( 0.000 0.000 0.000) 0.000 7.650 ( 0.000 0.000 0.000) 0.000 7.738 ( 0.000 0.000 0.000) 0.000 8.935 ( 0.000 0.000 0.000) 0.000 9.791 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/150) ======================= q-point: (-0.11 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( 12.113 3.879 -6.075) 14.095 1.292 ( 8.503 4.008 2.133) 9.639 1.421 ( -2.453 -1.065 1.665) 3.150 1.631 ( 0.475 1.603 4.135) 4.460 1.773 ( 6.628 0.640 1.070) 6.745 1.956 ( 8.996 -1.508 2.347) 9.419 2.272 ( 2.146 0.653 -1.597) 2.754 2.510 ( 0.566 2.667 -1.675) 3.200 2.768 ( -4.209 5.882 -2.383) 7.615 2.828 ( -7.055 7.904 1.065) 10.648 2.931 ( 9.250 -6.200 0.725) 11.159 3.295 ( 1.594 -4.200 -0.503) 4.520 3.695 ( 0.836 -33.553 0.170) 33.564 3.939 ( -0.853 -25.892 -1.143) 25.931 8.518 ( 15.436 -3.239 -2.509) 15.971 8.638 ( -2.104 -3.418 -3.769) 5.506 9.268 ( -6.690 -1.898 4.782) 8.439 9.332 ( -8.940 -3.372 1.143) 9.623 ======================= Grid point 2 (3/150) ======================= q-point: (-0.22 -0.28 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.730 ( -7.603 -2.211 -1.628) 8.084 1.146 ( -4.320 -2.280 2.255) 5.381 1.382 ( -5.554 1.048 -3.146) 6.468 1.604 ( -3.978 0.737 0.264) 4.054 1.763 ( -1.612 -1.106 -2.205) 2.947 1.933 ( -1.627 -2.573 -2.424) 3.891 2.120 ( -1.709 3.770 1.527) 4.412 2.529 ( 2.298 1.534 2.279) 3.582 2.593 ( -3.292 0.115 1.446) 3.597 2.758 ( 3.597 9.710 -0.157) 10.356 2.981 ( -5.860 -6.657 -3.219) 9.435 3.382 ( -3.205 -7.198 1.992) 8.127 4.392 ( 0.942 -32.082 3.073) 32.242 4.605 ( 6.540 -37.276 -0.175) 37.846 8.264 ( -15.248 -5.880 1.625) 16.423 8.543 ( -6.307 -3.248 8.700) 11.225 9.526 ( 7.857 0.856 -9.010) 11.985 9.628 ( 5.296 -3.652 -1.254) 6.554 ======================= Grid point 3 (4/150) ======================= q-point: (-0.34 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( 4.135 -6.846 -8.117) 11.395 1.082 ( -8.587 -17.058 -2.915) 19.319 1.518 ( 2.173 -2.621 2.170) 4.037 1.643 ( 0.401 -10.494 0.421) 10.510 1.713 ( -2.479 -4.973 4.393) 7.084 1.955 ( 1.485 -5.670 -2.083) 6.221 1.970 ( 1.153 1.855 0.440) 2.228 2.414 ( 8.234 -9.362 -0.997) 12.508 2.592 ( -3.403 10.560 -0.664) 11.115 2.657 ( 0.171 4.600 4.315) 6.310 2.854 ( 1.374 2.250 -4.079) 4.856 3.353 ( 2.185 2.042 1.929) 3.558 5.232 ( -3.717 -34.492 3.094) 34.830 6.091 ( -33.104 -11.950 9.927) 36.568 7.858 ( 9.267 -2.530 0.696) 9.631 8.094 ( 28.033 4.066 8.288) 29.514 9.285 ( -0.634 2.516 -18.035) 18.221 9.886 ( -3.374 -2.794 1.173) 4.535 ======================= Grid point 4 (5/150) ======================= q-point: (-0.45 0.45 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 248 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.779 ( -3.042 3.663 0.000) 4.761 1.190 ( -2.354 3.177 0.000) 3.954 1.415 ( -0.452 2.279 0.000) 2.323 1.593 ( -0.519 -1.774 -0.000) 1.848 1.658 ( -0.975 3.749 0.000) 3.874 1.837 ( 1.322 3.375 0.000) 3.625 1.988 ( 1.119 -3.814 -0.000) 3.974 2.266 ( 1.142 -0.706 -0.000) 1.342 2.446 ( -3.358 4.789 0.000) 5.849 2.725 ( 0.612 -1.431 -0.000) 1.556 3.551 ( 3.677 -3.128 -0.000) 4.828 3.683 ( 0.918 -1.049 -0.000) 1.394 5.318 ( -0.942 -7.612 -0.000) 7.670 5.383 ( -0.515 -8.562 -0.000) 8.577 8.616 ( -0.041 0.084 0.000) 0.093 9.323 ( 4.435 0.893 0.000) 4.524 9.485 ( -5.606 -2.422 -0.000) 6.107 9.538 ( 5.966 -7.774 -0.000) 9.800 ======================= Grid point 5 (6/150) ======================= q-point: ( 0.44 -0.19 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( -3.656 3.404 2.831) 5.742 1.253 ( 6.927 13.280 3.180) 15.311 1.519 ( 1.307 -1.914 -1.475) 2.747 1.640 ( 1.448 -6.810 -3.223) 7.672 1.758 ( 4.592 5.931 -2.155) 7.804 2.033 ( 5.141 3.055 0.630) 6.014 2.050 ( -4.778 1.428 -0.087) 4.988 2.207 ( 4.980 -8.093 3.053) 9.981 2.562 ( -0.253 -5.280 -3.097) 6.127 2.697 ( -1.716 1.621 1.420) 2.755 3.030 ( -10.639 7.265 1.521) 12.972 3.380 ( -6.350 -3.640 -1.074) 7.398 5.552 ( 10.347 9.256 -5.922) 15.093 5.788 ( 16.254 6.615 3.848) 17.966 8.182 ( -14.645 2.803 -0.013) 14.911 8.485 ( -23.204 -6.618 -4.012) 24.460 9.319 ( -0.611 6.547 6.599) 9.315 9.839 ( 5.693 1.277 -1.246) 5.966 ======================= Grid point 6 (7/150) ======================= q-point: ( 0.33 0.17 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( -5.843 12.250 3.031) 13.906 1.138 ( 3.738 6.227 3.989) 8.286 1.476 ( -5.367 10.298 -3.638) 12.170 1.527 ( 1.983 -0.934 0.161) 2.197 1.718 ( 1.062 -2.311 -0.494) 2.591 2.002 ( 1.265 3.182 0.753) 3.506 2.026 ( 2.582 0.988 1.121) 2.983 2.437 ( -1.647 -7.921 -3.515) 8.821 2.584 ( -1.028 -4.231 -1.109) 4.493 2.663 ( 3.136 1.960 1.705) 4.072 2.984 ( 5.248 3.975 3.944) 7.674 3.372 ( 4.926 0.049 -3.115) 5.828 5.063 ( -5.148 28.473 -3.476) 29.143 5.500 ( -17.206 24.703 -1.438) 30.139 8.089 ( 14.869 5.816 -0.619) 15.978 8.367 ( 17.175 1.403 -8.350) 19.148 9.550 ( -2.091 -6.421 11.159) 13.043 9.789 ( -5.318 2.683 0.629) 5.989 ======================= Grid point 7 (8/150) ======================= q-point: ( 0.21 -0.46 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( -5.449 -9.406 1.157) 10.932 1.252 ( 4.459 -1.414 1.883) 5.043 1.569 ( -7.125 4.566 -1.909) 8.675 1.613 ( -0.010 -0.406 -2.721) 2.751 1.693 ( 0.019 -8.797 -0.616) 8.819 2.095 ( -4.820 -3.309 0.056) 5.847 2.250 ( -0.172 -7.013 2.531) 7.458 2.295 ( 5.888 -13.150 -0.868) 14.434 2.584 ( -0.925 4.057 -0.281) 4.170 2.657 ( 3.731 -4.037 -0.246) 5.502 3.272 ( -5.711 9.445 1.021) 11.085 3.475 ( 0.458 9.234 -0.553) 9.261 4.396 ( 0.637 33.492 0.742) 33.507 4.509 ( 0.740 30.767 0.018) 30.776 8.566 ( 3.347 2.066 -0.146) 3.936 9.054 ( -15.119 10.919 3.199) 18.922 9.212 ( 12.310 9.916 -3.358) 16.160 9.301 ( -1.628 1.529 0.126) 2.237 ======================= Grid point 8 (9/150) ======================= q-point: ( 0.10 -0.10 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.295 ( -4.698 10.347 0.000) 11.364 0.384 ( -11.734 7.947 0.000) 14.172 0.930 ( -20.271 21.514 0.000) 29.560 1.369 ( 1.054 4.676 0.000) 4.793 1.558 ( -6.495 8.499 0.000) 10.697 1.702 ( 2.108 0.699 0.000) 2.221 2.092 ( -1.240 -0.639 -0.000) 1.395 2.212 ( -6.726 -4.705 -0.000) 8.208 2.706 ( 1.874 2.443 0.000) 3.079 2.865 ( -1.282 -2.808 -0.000) 3.087 3.106 ( 0.886 -7.636 -0.000) 7.687 3.264 ( 1.107 7.296 0.000) 7.379 3.909 ( -0.816 20.398 0.000) 20.414 4.922 ( 82.807 78.770 0.000) 114.288 7.795 ( -5.317 0.858 -0.000) 5.386 8.936 ( 1.289 1.252 0.000) 1.797 8.998 ( -33.386 -33.382 -0.000) 47.212 9.777 ( 3.628 2.206 0.000) 4.246 ======================= Grid point 9 (10/150) ======================= q-point: (-0.01 0.26 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( 13.556 0.000 -3.365) 13.967 1.154 ( 13.194 0.000 0.054) 13.194 1.458 ( 10.841 0.000 0.209) 10.843 1.500 ( 2.571 -0.000 4.718) 5.373 1.670 ( -0.538 -0.000 4.866) 4.896 1.692 ( 13.383 0.000 1.557) 13.474 2.230 ( 2.851 0.000 -0.530) 2.900 2.577 ( -1.466 0.000 -1.729) 2.267 2.661 ( 10.928 0.000 -2.268) 11.161 2.892 ( -3.013 -0.000 -0.455) 3.047 3.023 ( -4.922 -0.000 -0.848) 4.995 3.225 ( 1.835 -0.000 2.637) 3.212 3.309 ( 4.451 0.000 -1.775) 4.792 3.621 ( -2.294 0.000 -1.069) 2.530 8.169 ( 14.266 0.000 -1.052) 14.305 8.662 ( -0.244 0.000 -10.246) 10.249 9.410 ( -8.517 -0.000 6.777) 10.884 9.503 ( -11.498 -0.000 2.596) 11.787 ======================= Grid point 10 (11/150) ======================= q-point: (-0.12 -0.38 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.973 ( -11.289 1.582 4.294) 12.181 1.275 ( -5.575 4.741 2.439) 7.714 1.492 ( -1.560 -2.085 -4.210) 4.951 1.706 ( 0.635 1.459 -3.114) 3.498 1.813 ( -7.198 3.955 -3.372) 8.878 2.018 ( -8.192 -0.028 -3.980) 9.107 2.227 ( -1.488 2.841 3.098) 4.459 2.477 ( 1.242 -0.410 1.564) 2.039 2.690 ( -0.502 3.672 5.612) 6.726 2.853 ( 7.692 8.543 -1.420) 11.583 2.963 ( -7.091 -6.574 -2.600) 10.013 3.277 ( -2.335 -4.391 1.533) 5.204 3.707 ( -0.861 -31.562 -1.272) 31.599 3.909 ( 0.376 -26.425 2.036) 26.506 8.455 ( -12.311 -3.011 3.753) 13.218 8.544 ( -3.787 -3.803 5.662) 7.801 9.370 ( 7.673 -3.397 -2.950) 8.895 9.376 ( 10.048 -2.064 -5.780) 11.774 ======================= Grid point 11 (12/150) ======================= q-point: (-0.24 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( -0.000 -8.245 -12.894) 15.305 0.887 ( -0.000 -17.037 -4.234) 17.555 1.132 ( -0.000 -21.255 -2.046) 21.354 1.530 ( -0.000 -6.096 0.308) 6.104 1.651 ( -0.000 -12.939 1.162) 12.991 1.680 ( 0.000 -1.921 5.363) 5.697 2.055 ( 0.000 4.189 0.777) 4.260 2.186 ( -0.000 -3.914 -4.724) 6.134 2.722 ( 0.000 0.547 3.777) 3.817 2.769 ( 0.000 5.170 0.233) 5.175 2.961 ( 0.000 7.187 -1.048) 7.263 3.353 ( 0.000 -1.193 1.484) 1.904 4.488 ( -0.000 -37.597 1.367) 37.622 6.307 ( 0.000 -24.720 50.630) 56.343 7.668 ( -0.000 -0.750 0.161) 0.767 7.759 ( -0.000 -0.742 -0.360) 0.824 9.443 ( -0.000 13.389 -30.921) 33.695 9.863 ( 0.000 -2.778 0.826) 2.898 ======================= Grid point 12 (13/150) ======================= q-point: (-0.35 0.35 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 248 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.873 ( 2.452 1.783 0.000) 3.031 1.241 ( 4.597 0.623 0.000) 4.639 1.495 ( 0.326 1.879 0.000) 1.907 1.613 ( -3.287 2.732 0.000) 4.275 1.639 ( -0.176 -6.205 -0.000) 6.207 1.903 ( 2.055 5.908 0.000) 6.256 2.163 ( -8.805 14.285 0.000) 16.781 2.193 ( 3.534 -1.635 0.000) 3.893 2.640 ( -3.991 5.568 0.000) 6.850 2.646 ( 1.495 -4.123 -0.000) 4.386 3.292 ( 10.184 -8.455 -0.000) 13.236 3.596 ( 2.699 -4.174 -0.000) 4.971 5.047 ( -3.515 -23.376 -0.000) 23.639 5.074 ( -1.410 -23.429 -0.000) 23.471 8.600 ( 4.242 0.271 0.000) 4.250 9.096 ( 9.138 -15.580 -0.000) 18.062 9.239 ( 5.408 1.265 0.000) 5.554 9.552 ( -7.978 -4.783 -0.000) 9.302 ======================= Grid point 13 (14/150) ======================= q-point: (-0.46 -0.29 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( 4.921 -4.306 -2.732) 7.086 1.205 ( 4.056 -3.149 4.798) 7.028 1.496 ( 2.119 4.821 -0.558) 5.296 1.576 ( 0.503 -1.150 -0.720) 1.447 1.605 ( 1.103 -6.437 0.427) 6.545 1.986 ( 3.068 6.977 -3.385) 8.340 2.121 ( -0.851 0.423 0.554) 1.100 2.223 ( 1.308 5.491 0.647) 5.682 2.458 ( 0.955 -2.749 1.522) 3.284 2.715 ( 0.051 -0.459 0.545) 0.714 3.316 ( -8.749 -0.726 -3.099) 9.310 3.461 ( -8.159 -2.260 2.302) 8.774 5.340 ( 4.764 -11.697 -0.664) 12.647 5.572 ( 8.708 -7.226 0.941) 11.355 8.429 ( -8.833 -1.328 0.055) 8.933 8.720 ( -18.647 -11.183 3.080) 21.960 9.540 ( -2.575 8.322 -2.330) 9.018 9.719 ( 6.734 -0.423 -1.032) 6.825 ======================= Grid point 14 (15/150) ======================= q-point: ( 0.43 0.07 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.047 ( 1.870 1.668 1.448) 2.894 1.432 ( -4.445 11.588 2.544) 12.669 1.487 ( 0.511 -0.272 0.577) 0.818 1.653 ( -5.359 -6.345 -1.696) 8.477 1.834 ( -5.283 7.916 -0.897) 9.560 1.929 ( 6.698 1.405 -0.068) 6.844 2.136 ( -4.597 5.597 -1.135) 7.331 2.331 ( -2.266 -5.574 0.827) 6.074 2.472 ( 2.511 -4.401 -3.234) 6.012 2.662 ( 2.628 2.134 2.008) 3.936 2.904 ( 6.911 -0.222 2.953) 7.519 3.252 ( 3.056 -1.847 -2.372) 4.287 5.666 ( -8.996 14.087 -1.754) 16.806 6.173 ( -18.027 6.019 -2.337) 19.148 7.901 ( 13.721 3.277 -0.598) 14.120 7.962 ( 19.716 -1.710 -1.554) 19.851 9.448 ( -0.494 -3.988 4.988) 6.405 9.918 ( -3.533 0.909 0.650) 3.705 ======================= Grid point 15 (16/150) ======================= q-point: ( 0.31 0.44 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( 0.580 -8.769 -0.491) 8.802 1.145 ( 4.007 -0.075 -0.570) 4.048 1.539 ( -2.238 -7.399 -0.330) 7.737 1.598 ( -0.482 -1.253 -1.033) 1.694 1.685 ( 2.815 -4.673 1.268) 5.601 1.948 ( -0.668 1.998 -0.433) 2.150 2.083 ( -5.707 -10.117 0.919) 11.652 2.254 ( -0.205 -0.212 1.713) 1.739 2.501 ( 2.131 -4.968 -2.746) 6.063 2.680 ( -0.065 3.409 0.173) 3.414 3.468 ( 1.727 5.939 2.927) 6.842 3.604 ( 2.356 5.988 -2.153) 6.785 4.960 ( 1.591 23.848 -0.213) 23.902 5.076 ( -1.525 23.175 0.033) 23.225 8.561 ( 2.454 2.675 -1.611) 3.972 9.129 ( 14.386 10.176 -2.722) 17.830 9.412 ( -5.002 2.783 2.027) 6.072 9.525 ( -8.402 6.996 2.144) 11.141 ======================= Grid point 16 (17/150) ======================= q-point: ( 0.20 -0.20 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.597 ( -3.824 10.757 0.000) 11.416 0.771 ( -11.697 7.097 -0.000) 13.682 1.444 ( -0.001 4.300 0.000) 4.300 1.561 ( -9.697 8.664 0.000) 13.003 1.675 ( 3.440 2.377 0.000) 4.181 1.813 ( -2.721 5.333 0.000) 5.987 2.111 ( -2.808 -4.530 -0.000) 5.329 2.383 ( -9.659 7.691 0.000) 12.347 2.746 ( -1.561 4.292 0.000) 4.567 2.765 ( 2.248 -11.283 -0.000) 11.505 2.860 ( 3.420 -7.237 -0.000) 8.005 3.384 ( -1.338 5.078 0.000) 5.251 4.516 ( -0.632 33.686 0.000) 33.692 4.962 ( 32.513 38.932 0.000) 50.723 8.012 ( -12.607 3.933 -0.000) 13.206 8.934 ( 3.022 3.202 0.000) 4.403 9.009 ( -15.632 -12.976 -0.000) 20.316 9.741 ( 5.853 3.596 0.000) 6.870 ======================= Grid point 17 (18/150) ======================= q-point: ( 0.09 0.16 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.514 ( 14.092 -3.218 -0.995) 14.489 0.808 ( 13.130 0.867 10.218) 16.661 1.326 ( 14.402 11.120 1.555) 18.261 1.375 ( 5.229 0.969 -1.834) 5.625 1.617 ( 0.109 2.608 -0.375) 2.637 1.722 ( 3.983 6.442 2.895) 8.109 2.152 ( 3.723 -0.639 0.012) 3.777 2.368 ( 7.914 -4.414 0.547) 9.078 2.640 ( -1.435 2.380 -2.460) 3.712 2.899 ( 0.036 -2.531 1.178) 2.792 3.060 ( -2.121 -9.784 -1.246) 10.089 3.231 ( -0.327 7.637 -1.490) 7.788 3.875 ( -7.445 34.359 -4.916) 35.498 3.962 ( -9.484 41.067 -1.154) 42.164 7.947 ( 10.585 1.846 -0.568) 10.759 8.585 ( 10.505 0.324 -18.841) 21.575 9.552 ( -9.567 -6.668 14.324) 18.471 9.694 ( -7.087 -0.545 2.887) 7.672 ======================= Grid point 18 (19/150) ======================= q-point: (-0.02 -0.48 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.181 ( -8.404 -0.000 5.621) 10.110 1.369 ( 5.464 0.000 -4.578) 7.128 1.470 ( -3.139 -0.000 0.406) 3.165 1.709 ( 0.150 0.000 -0.534) 0.555 2.043 ( -7.596 0.000 -4.662) 8.913 2.167 ( 4.804 -0.000 2.510) 5.420 2.175 ( -4.084 0.000 -2.582) 4.832 2.537 ( -4.419 -0.000 3.796) 5.826 2.724 ( 0.636 -0.000 2.243) 2.331 2.753 ( 7.160 0.000 -1.403) 7.297 3.100 ( -6.379 -0.000 -0.712) 6.419 3.342 ( -0.802 0.000 -1.292) 1.521 3.349 ( 1.179 -0.000 0.561) 1.305 3.520 ( 0.796 -0.000 0.985) 1.266 8.489 ( 0.359 -0.000 2.527) 2.552 8.738 ( -15.417 -0.000 4.473) 16.053 9.056 ( 14.357 0.000 -4.951) 15.187 9.277 ( 2.313 0.000 -1.816) 2.941 ======================= Grid point 19 (20/150) ======================= q-point: (-0.14 -0.11 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.356 ( 2.106 -10.975 -8.266) 13.900 0.580 ( -9.286 -5.220 -13.532) 17.222 0.993 ( -18.366 -17.437 -6.355) 26.110 1.330 ( 0.576 -4.912 3.491) 6.053 1.549 ( -7.015 -9.149 0.614) 11.545 1.687 ( 0.929 1.814 1.305) 2.420 2.110 ( -0.446 1.184 -1.039) 1.637 2.230 ( -5.848 3.680 -2.230) 7.260 2.681 ( 2.021 -1.832 2.366) 3.611 2.872 ( -2.065 2.840 -0.638) 3.569 3.083 ( 0.638 6.177 2.736) 6.786 3.253 ( 1.318 -7.324 0.932) 7.499 3.894 ( -0.411 -20.257 1.686) 20.331 4.540 ( 45.643 -76.894 29.046) 94.020 7.789 ( -5.473 -0.792 0.693) 5.573 8.198 ( -30.164 1.016 24.255) 38.719 9.740 ( 7.890 7.614 -12.775) 16.836 9.819 ( 6.323 13.090 -15.575) 21.305 ======================= Grid point 20 (21/150) ======================= q-point: (-0.25 0.25 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 248 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.764 ( 11.240 2.330 0.000) 11.479 1.011 ( 12.321 -4.773 0.000) 13.213 1.473 ( 2.734 0.138 0.000) 2.738 1.595 ( -4.646 -3.377 -0.000) 5.744 1.689 ( 3.037 -0.874 0.000) 3.160 1.878 ( 4.472 -4.281 -0.000) 6.191 2.162 ( 2.228 5.541 0.000) 5.972 2.509 ( 3.164 -5.202 -0.000) 6.088 2.667 ( -7.468 16.502 0.000) 18.114 2.802 ( -2.804 3.955 0.000) 4.848 2.872 ( 10.889 -9.125 -0.000) 14.207 3.421 ( 2.306 -7.425 -0.000) 7.775 4.526 ( 0.248 -30.896 -0.000) 30.897 4.556 ( -11.177 -38.172 -0.000) 39.775 8.304 ( 16.500 -5.406 0.000) 17.363 8.859 ( -4.375 -4.663 -0.000) 6.394 9.191 ( 4.627 4.594 0.000) 6.521 9.608 ( -7.793 -4.675 -0.000) 9.088 ======================= Grid point 21 (22/150) ======================= q-point: (-0.36 -0.39 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( -1.535 0.836 -2.728) 3.240 1.097 ( -0.523 -1.446 4.900) 5.135 1.549 ( -3.778 2.513 -2.326) 5.099 1.608 ( -0.193 2.798 -0.313) 2.822 1.635 ( 1.499 7.456 1.606) 7.773 1.990 ( 2.391 -3.175 -1.192) 4.149 2.153 ( -0.036 1.863 0.289) 1.886 2.282 ( 3.674 7.985 -3.829) 9.588 2.482 ( 0.371 5.224 5.031) 7.262 2.679 ( 0.029 -3.019 -0.072) 3.020 3.377 ( -7.055 -7.010 -4.005) 10.722 3.536 ( -4.541 -4.670 2.920) 7.138 4.935 ( -0.574 -24.275 0.780) 24.294 5.129 ( 4.098 -23.831 -0.049) 24.181 8.505 ( -3.641 -2.655 1.993) 4.928 8.818 ( -16.786 -12.349 3.534) 21.137 9.525 ( 6.533 -1.899 -3.717) 7.753 9.645 ( 3.721 -2.250 -1.761) 4.691 ======================= Grid point 22 (23/150) ======================= q-point: (-0.47 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( -0.000 -1.765 -1.668) 2.429 1.474 ( -0.000 -7.480 -1.692) 7.669 1.483 ( -0.000 0.053 -0.517) 0.520 1.768 ( -0.000 -4.869 -0.045) 4.869 1.805 ( 0.000 5.298 0.983) 5.388 1.892 ( -0.000 -5.026 -0.020) 5.026 2.203 ( -0.000 -13.365 0.410) 13.371 2.327 ( 0.000 0.949 4.656) 4.752 2.447 ( 0.000 10.711 -0.031) 10.711 2.636 ( -0.000 -1.633 -2.998) 3.413 2.829 ( -0.000 2.807 -2.454) 3.729 3.224 ( 0.000 1.833 2.331) 2.966 5.767 ( -0.000 -16.244 1.536) 16.317 6.396 ( 0.000 -4.261 5.070) 6.623 7.688 ( 0.000 -0.262 0.091) 0.277 7.789 ( -0.000 -0.224 -0.135) 0.262 9.454 ( -0.000 4.181 -4.905) 6.445 9.954 ( -0.000 -0.862 -0.815) 1.186 ======================= Grid point 23 (24/150) ======================= q-point: ( 0.42 0.33 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( -7.162 -0.055 1.033) 7.236 1.160 ( -1.229 4.084 -3.584) 5.571 1.457 ( -1.934 -4.433 0.496) 4.862 1.571 ( 0.018 0.286 0.199) 0.349 1.612 ( 1.255 3.296 -0.688) 3.594 1.921 ( -3.465 -10.314 5.148) 12.037 2.085 ( -2.773 -1.031 -1.608) 3.367 2.247 ( 2.027 0.160 -0.397) 2.072 2.430 ( -1.464 0.828 -1.907) 2.543 2.719 ( 0.394 0.835 -0.074) 0.926 3.464 ( 6.075 1.191 2.731) 6.766 3.603 ( 5.967 2.430 -2.007) 6.749 5.292 ( -0.572 10.265 0.024) 10.281 5.447 ( -4.233 7.494 -0.288) 8.612 8.551 ( 4.003 1.904 -0.812) 4.507 9.046 ( 14.330 9.249 -2.115) 17.186 9.562 ( -2.843 0.819 2.793) 4.069 9.619 ( -1.378 -4.254 0.162) 4.474 ======================= Grid point 24 (25/150) ======================= q-point: ( 0.30 -0.30 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.843 ( 0.097 8.890 0.000) 8.890 1.093 ( -9.325 3.108 -0.000) 9.830 1.499 ( 0.925 1.638 0.000) 1.881 1.675 ( 2.316 -1.068 0.000) 2.551 1.678 ( 2.922 4.416 0.000) 5.295 1.887 ( 0.138 -2.849 -0.000) 2.852 2.112 ( -4.500 1.251 -0.000) 4.670 2.332 ( 8.187 -16.218 -0.000) 18.167 2.619 ( -1.338 4.716 0.000) 4.902 2.706 ( 2.656 -5.553 -0.000) 6.155 3.065 ( -12.365 9.631 0.000) 15.673 3.523 ( -4.448 2.418 -0.000) 5.063 5.117 ( 2.953 25.893 0.000) 26.061 5.176 ( 10.865 22.400 0.000) 24.896 8.402 ( -14.464 3.657 -0.000) 14.919 9.015 ( -0.100 11.242 0.000) 11.243 9.085 ( -11.177 -6.180 -0.000) 12.772 9.691 ( 6.418 3.129 0.000) 7.140 ======================= Grid point 25 (26/150) ======================= q-point: ( 0.19 0.06 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.676 ( -4.011 13.240 7.471) 15.722 0.732 ( 0.113 13.465 8.343) 15.841 1.332 ( 12.582 15.104 0.897) 19.679 1.461 ( -3.899 7.334 -2.258) 8.607 1.647 ( -0.150 1.510 -4.081) 4.354 1.779 ( 6.070 9.271 1.103) 11.136 2.063 ( 1.046 -3.943 -0.624) 4.127 2.244 ( 6.036 5.321 3.715) 8.862 2.701 ( -1.638 -0.301 -4.308) 4.618 2.783 ( 0.785 -6.698 0.380) 6.755 2.943 ( -1.766 -6.537 1.438) 6.923 3.354 ( 0.200 2.287 -1.564) 2.778 4.488 ( -0.012 36.342 -1.826) 36.388 5.639 ( -45.622 35.144 -22.564) 61.852 7.814 ( 6.793 1.710 -0.810) 7.051 8.162 ( 29.763 -2.633 -16.605) 34.184 9.426 ( -1.697 -11.902 27.589) 30.094 9.826 ( -3.561 2.915 -0.902) 4.690 ======================= Grid point 26 (27/150) ======================= q-point: ( 0.08 0.42 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( 8.090 -1.443 -4.092) 9.180 1.309 ( -2.351 -5.092 1.108) 5.717 1.515 ( 1.016 3.900 1.817) 4.421 1.691 ( -0.440 -1.666 1.120) 2.056 1.908 ( 2.262 -9.928 1.910) 10.360 2.117 ( 1.530 0.839 1.394) 2.233 2.315 ( 6.353 0.796 -0.773) 6.449 2.456 ( -0.965 -4.766 -2.810) 5.616 2.655 ( -3.915 -7.920 0.459) 8.847 2.720 ( -3.355 -3.343 -0.651) 4.781 3.089 ( 3.985 6.015 1.035) 7.289 3.307 ( 0.675 4.909 -0.698) 5.004 3.730 ( 0.984 29.475 0.711) 29.500 3.896 ( -0.674 27.251 -0.951) 27.276 8.509 ( -0.174 1.772 -2.433) 3.015 8.803 ( 15.576 6.315 -4.331) 17.357 9.121 ( -13.881 6.234 4.695) 15.925 9.287 ( -2.287 0.997 1.876) 3.121 ======================= Grid point 27 (28/150) ======================= q-point: (-0.03 -0.22 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( -13.268 -0.000 0.209) 13.270 0.853 ( -17.204 -0.000 -1.879) 17.306 1.127 ( -18.540 0.000 -10.383) 21.250 1.446 ( -11.067 -0.000 -0.275) 11.071 1.502 ( -1.815 -0.000 1.405) 2.295 1.676 ( 0.757 0.000 -2.925) 3.021 2.160 ( -3.192 -0.000 -0.045) 3.193 2.496 ( -6.051 -0.000 2.928) 6.722 2.609 ( 1.537 -0.000 1.179) 1.937 2.936 ( 1.179 0.000 -0.847) 1.452 3.087 ( 1.709 -0.000 1.803) 2.485 3.202 ( -0.446 0.000 -3.254) 3.285 3.213 ( -4.615 -0.000 3.278) 5.661 3.665 ( 2.089 -0.000 0.923) 2.284 7.929 ( -9.928 -0.000 0.470) 9.939 8.581 ( -9.755 -0.000 19.531) 21.832 9.598 ( 9.686 0.000 -4.517) 10.688 9.738 ( 13.738 0.000 -10.616) 17.362 ======================= Grid point 28 (29/150) ======================= q-point: (-0.15 0.15 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 248 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.582 ( 18.559 9.902 0.000) 21.035 0.642 ( 13.955 -5.099 0.000) 14.857 1.301 ( 17.015 -15.651 -0.000) 23.118 1.405 ( 4.422 -0.283 0.000) 4.431 1.642 ( -3.968 -0.974 -0.000) 4.086 1.677 ( 5.185 -8.367 -0.000) 9.844 2.151 ( 4.441 0.288 0.000) 4.450 2.365 ( 8.359 6.084 0.000) 10.338 2.666 ( -1.438 -3.535 -0.000) 3.816 2.883 ( 0.163 2.865 0.000) 2.870 3.071 ( -3.100 10.519 0.000) 10.966 3.247 ( -0.140 -7.063 -0.000) 7.065 3.931 ( 1.294 -22.598 -0.000) 22.635 3.973 ( -23.849 -56.316 -0.000) 61.157 7.953 ( 10.717 -1.931 0.000) 10.889 8.892 ( -3.325 -1.205 -0.000) 3.537 9.281 ( 3.173 12.744 0.000) 13.133 9.679 ( -6.401 -2.233 -0.000) 6.779 ======================= Grid point 29 (30/150) ======================= q-point: (-0.26 -0.49 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( -7.558 4.501 -1.080) 8.863 1.168 ( -1.681 4.632 1.994) 5.316 1.610 ( -0.339 -0.146 -0.004) 0.369 1.690 ( 4.685 -1.474 -0.776) 4.972 1.727 ( 2.597 8.802 -0.359) 9.184 2.061 ( -8.483 12.001 1.458) 14.769 2.165 ( -0.113 -0.399 0.833) 0.930 2.387 ( 6.509 9.999 -3.517) 12.438 2.596 ( -1.502 2.232 2.908) 3.961 2.601 ( 0.457 -1.181 -0.023) 1.267 3.311 ( -2.064 -9.308 -3.311) 10.093 3.447 ( -1.933 -9.275 2.394) 9.772 4.382 ( -0.809 -31.916 -0.188) 31.926 4.502 ( 0.192 -32.178 0.273) 32.179 8.501 ( -2.896 -3.030 2.615) 4.940 8.907 ( -16.017 -10.796 3.108) 19.564 9.354 ( 12.356 -8.538 -2.797) 15.277 9.368 ( 5.131 -2.239 -2.599) 6.172 ======================= Grid point 30 (31/150) ======================= q-point: (-0.37 -0.13 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( -1.177 -4.725 -4.179) 6.416 1.157 ( 6.713 -15.066 -4.447) 17.083 1.485 ( -2.491 -1.907 -0.192) 3.143 1.611 ( 7.480 -12.156 3.062) 14.597 1.674 ( -2.604 -3.661 -0.648) 4.539 1.951 ( -2.130 4.271 0.899) 4.856 1.988 ( -3.347 -8.769 -0.831) 9.423 2.383 ( -5.414 -1.763 4.808) 7.452 2.608 ( 1.209 2.408 -0.186) 2.701 2.631 ( 0.132 5.824 -2.697) 6.419 2.920 ( -1.948 1.248 -2.886) 3.699 3.300 ( -2.259 2.195 3.627) 4.804 5.164 ( 4.425 -33.292 3.251) 33.742 5.900 ( 21.414 -22.131 8.913) 32.059 7.834 ( -10.676 -3.016 1.760) 11.233 7.981 ( -19.611 0.223 3.393) 19.903 9.587 ( 1.540 9.153 -11.074) 14.449 9.883 ( 3.793 -2.325 -2.142) 4.938 ======================= Grid point 31 (32/150) ======================= q-point: (-0.48 0.23 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( -5.950 -7.260 1.573) 9.517 1.200 ( 1.816 -2.212 -5.061) 5.814 1.484 ( -2.262 2.933 0.046) 3.704 1.623 ( -0.593 4.302 2.355) 4.940 1.676 ( -3.197 -5.780 3.568) 7.508 1.916 ( -5.730 3.386 -0.211) 6.659 2.106 ( -2.981 2.374 -2.546) 4.583 2.161 ( 3.451 -1.520 -1.645) 4.114 2.551 ( -1.404 5.148 2.558) 5.917 2.707 ( -0.022 -1.107 -1.352) 1.747 3.245 ( 10.507 -6.577 -0.407) 12.403 3.515 ( 6.874 1.919 0.547) 7.158 5.389 ( -5.689 -7.304 3.407) 9.865 5.549 ( -8.536 -9.011 -2.563) 12.674 8.438 ( 10.475 -0.587 0.264) 10.495 8.881 ( 16.902 3.051 4.085) 17.655 9.353 ( 3.018 -7.991 -5.521) 10.171 9.721 ( -6.076 -0.444 0.749) 6.138 ======================= Grid point 32 (33/150) ======================= q-point: ( 0.40 -0.40 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( 7.391 2.119 0.000) 7.689 1.206 ( -1.428 -3.050 -0.000) 3.368 1.440 ( 1.961 -2.235 -0.000) 2.973 1.612 ( 1.306 0.372 0.000) 1.358 1.677 ( 1.414 -3.930 -0.000) 4.177 1.847 ( 2.280 2.692 0.000) 3.528 1.996 ( 2.045 -0.662 0.000) 2.149 2.225 ( -2.978 1.176 -0.000) 3.202 2.518 ( 3.713 -6.229 -0.000) 7.252 2.707 ( -1.097 1.797 0.000) 2.105 3.434 ( -8.097 5.428 0.000) 9.749 3.629 ( -4.365 -0.756 -0.000) 4.430 5.346 ( 2.412 6.038 0.000) 6.502 5.416 ( 2.925 9.652 0.000) 10.085 8.583 ( -3.968 -1.440 -0.000) 4.221 9.181 ( -9.777 -5.010 -0.000) 10.986 9.404 ( -6.956 13.937 0.000) 15.577 9.605 ( 6.185 0.600 0.000) 6.214 ======================= Grid point 33 (34/150) ======================= q-point: ( 0.29 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.801 ( 0.000 7.423 9.398) 11.976 1.202 ( 0.000 14.070 2.502) 14.291 1.467 ( 0.000 9.591 -1.535) 9.713 1.628 ( 0.000 6.385 -1.335) 6.523 1.771 ( -0.000 5.811 -1.755) 6.070 1.924 ( 0.000 9.958 -0.549) 9.973 1.959 ( -0.000 -1.640 -0.935) 1.888 2.320 ( 0.000 8.863 2.315) 9.160 2.637 ( -0.000 -7.992 -0.138) 7.993 2.648 ( -0.000 -7.078 -3.806) 8.036 2.839 ( 0.000 -3.977 3.669) 5.410 3.333 ( -0.000 -2.866 -1.881) 3.428 5.272 ( 0.000 37.065 -2.626) 37.158 6.549 ( -0.000 2.209 -21.650) 21.762 7.682 ( -0.000 0.583 -0.151) 0.602 7.775 ( 0.000 0.742 0.258) 0.786 9.293 ( 0.000 -2.653 18.548) 18.737 9.921 ( -0.000 2.758 -1.189) 3.003 ======================= Grid point 34 (35/150) ======================= q-point: ( 0.18 0.32 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( 10.179 -3.415 -0.494) 10.748 1.207 ( 1.895 -1.947 -4.581) 5.326 1.504 ( 6.025 -0.454 4.783) 7.706 1.672 ( 2.384 -2.380 1.864) 3.850 1.743 ( -2.643 -2.885 1.894) 4.347 1.989 ( 3.954 -3.414 -0.235) 5.229 2.155 ( 1.969 -1.005 -1.620) 2.741 2.463 ( -5.295 -8.837 -0.644) 10.323 2.599 ( -0.890 -0.752 1.486) 1.888 2.689 ( -2.997 -4.952 -3.031) 6.534 3.138 ( 8.514 9.550 2.676) 13.071 3.442 ( 2.629 8.720 -1.461) 9.224 4.382 ( -0.089 32.495 -1.439) 32.527 4.530 ( -1.998 33.140 -0.163) 33.200 8.512 ( 6.130 2.343 -3.605) 7.487 8.681 ( 12.140 9.713 -5.499) 16.491 9.393 ( -5.498 1.372 5.754) 8.076 9.496 ( -8.556 6.649 3.115) 11.275 ======================= Grid point 35 (36/150) ======================= q-point: ( 0.07 -0.32 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( -14.675 -4.372 4.911) 16.081 1.070 ( -12.920 -2.641 -6.609) 14.751 1.442 ( -1.679 -3.088 3.353) 4.857 1.581 ( -8.005 4.490 -1.215) 9.258 1.638 ( -3.937 2.604 -4.115) 6.263 1.801 ( -5.324 5.324 -2.848) 8.050 2.227 ( -3.081 -1.180 0.930) 3.428 2.492 ( -2.684 -3.922 0.137) 4.754 2.685 ( -7.623 4.033 2.957) 9.117 2.872 ( 2.222 -1.286 -0.699) 2.661 2.979 ( 6.134 -10.346 -0.661) 12.046 3.253 ( -2.225 5.218 1.275) 5.814 3.718 ( 3.966 38.667 0.580) 38.874 3.941 ( -0.463 25.210 1.156) 25.241 8.201 ( -14.986 3.191 1.150) 15.365 8.677 ( -0.189 1.530 10.032) 10.149 9.387 ( 7.099 -2.288 -8.678) 11.443 9.532 ( 9.482 2.957 -1.254) 10.011 ======================= Grid point 36 (37/150) ======================= q-point: (-0.05 0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.293 ( 14.945 0.000 0.000) 14.945 0.437 ( 21.555 0.000 0.000) 21.555 0.525 ( 25.887 0.000 0.000) 25.887 1.282 ( 5.816 0.000 0.000) 5.816 1.439 ( 4.518 0.000 0.000) 4.518 1.696 ( -2.221 -0.000 -0.000) 2.221 2.111 ( 1.242 0.000 0.000) 1.242 2.469 ( 1.981 0.000 0.000) 1.981 2.642 ( -0.760 -0.000 -0.000) 0.760 2.894 ( 1.588 0.000 0.000) 1.588 3.132 ( 0.801 0.000 0.000) 0.801 3.160 ( -1.250 -0.000 -0.000) 1.250 3.196 ( 1.373 0.000 0.000) 1.373 3.707 ( -1.218 -0.000 -0.000) 1.218 7.786 ( 4.934 0.000 0.000) 4.934 8.924 ( -1.227 -0.000 -0.000) 1.227 9.539 ( -4.332 -0.000 -0.000) 4.332 9.760 ( -3.283 -0.000 -0.000) 3.283 ======================= Grid point 37 (38/150) ======================= q-point: (-0.16 0.41 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.247 ( 0.432 2.163 -2.895) 3.639 1.298 ( -0.346 3.849 -1.114) 4.022 1.478 ( 5.431 -2.217 2.334) 6.313 1.641 ( 0.894 0.987 3.296) 3.555 1.876 ( 4.002 8.601 1.217) 9.564 2.096 ( 4.575 -0.393 0.790) 4.660 2.334 ( 3.881 -4.139 -1.041) 5.769 2.517 ( -2.703 8.075 -3.442) 9.185 2.627 ( -4.696 8.968 2.105) 10.340 2.725 ( -4.079 2.468 0.277) 4.776 3.096 ( 5.928 -5.616 -1.342) 8.275 3.305 ( -0.698 -4.846 0.602) 4.933 3.728 ( 2.016 -30.228 -0.263) 30.296 3.908 ( -2.106 -27.000 -0.389) 27.085 8.526 ( -4.689 -1.753 0.348) 5.018 8.878 ( 15.929 -6.093 -3.329) 17.376 9.037 ( -13.418 -6.627 3.704) 15.417 9.278 ( 1.013 -0.788 -0.573) 1.406 ======================= Grid point 38 (39/150) ======================= q-point: (-0.27 -0.23 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( 1.999 -10.908 -5.282) 12.283 1.035 ( -6.703 -4.651 -4.390) 9.265 1.324 ( 0.143 -4.167 3.071) 5.179 1.511 ( -6.129 -4.040 1.385) 7.470 1.692 ( -4.093 -2.178 -3.781) 5.982 1.906 ( -2.531 -5.562 -2.341) 6.544 2.080 ( -2.263 4.349 1.256) 5.061 2.453 ( -9.179 -5.652 0.221) 10.782 2.577 ( 2.603 0.721 2.534) 3.704 2.806 ( 0.807 10.266 -1.321) 10.382 2.934 ( 0.111 -0.965 -0.508) 1.096 3.331 ( -1.658 -4.232 2.260) 5.076 4.415 ( 1.224 -33.449 3.846) 33.691 4.826 ( 16.630 -41.847 3.580) 45.173 7.986 ( -12.457 -4.027 1.361) 13.162 8.341 ( -14.978 -1.321 9.215) 17.635 9.689 ( 7.769 7.052 -12.063) 15.987 9.723 ( 5.149 -3.287 -0.002) 6.109 ======================= Grid point 39 (40/150) ======================= q-point: (-0.38 0.13 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( -3.515 -13.423 -0.921) 13.906 1.014 ( 4.983 -8.085 -7.447) 12.069 1.519 ( -1.917 -3.446 0.964) 4.059 1.605 ( -1.789 -5.075 6.545) 8.473 1.729 ( 1.194 -0.344 0.491) 1.336 1.953 ( -1.112 -4.092 -3.865) 5.738 2.023 ( 3.882 1.223 0.351) 4.086 2.473 ( -5.131 13.810 0.678) 14.748 2.584 ( 2.575 -5.179 -1.375) 5.945 2.683 ( 3.180 1.991 3.756) 5.309 2.906 ( 5.244 -3.623 -4.171) 7.617 3.419 ( 4.310 -0.102 1.727) 4.644 5.143 ( -4.908 -29.053 4.134) 29.753 5.521 ( -22.538 -21.046 0.795) 30.847 8.099 ( 14.610 -4.968 0.399) 15.437 8.568 ( 18.561 1.982 12.664) 22.557 9.276 ( -0.057 2.170 -16.434) 16.576 9.799 ( -5.243 -2.763 0.930) 5.999 ======================= Grid point 40 (41/150) ======================= q-point: ( 0.51 -0.51 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( 3.883 4.312 0.000) 5.802 1.143 ( -1.926 -1.041 -0.000) 2.190 1.424 ( 1.369 3.245 0.000) 3.521 1.590 ( 0.127 -1.375 -0.000) 1.381 1.627 ( -2.216 1.102 -0.000) 2.475 1.897 ( 4.642 8.343 0.000) 9.547 2.020 ( 1.525 -1.974 -0.000) 2.494 2.270 ( -0.705 -0.208 -0.000) 0.735 2.400 ( -0.919 1.069 0.000) 1.409 2.728 ( -0.278 -1.112 -0.000) 1.147 3.575 ( -1.290 -0.854 -0.000) 1.547 3.663 ( -2.897 -2.934 -0.000) 4.123 5.299 ( -0.915 -9.338 -0.000) 9.383 5.392 ( 1.416 -7.783 -0.000) 7.911 8.596 ( -1.823 -1.884 -0.000) 2.622 9.267 ( -9.479 -5.247 -0.000) 10.835 9.480 ( 4.579 -2.122 0.000) 5.047 9.619 ( 2.036 0.051 0.000) 2.037 ======================= Grid point 41 (42/150) ======================= q-point: ( 0.39 -0.14 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( -3.267 4.039 5.958) 7.905 1.388 ( 5.539 13.059 1.791) 14.297 1.539 ( 0.720 0.503 -3.939) 4.036 1.688 ( 3.725 -5.469 -2.036) 6.923 1.839 ( 3.278 4.512 0.438) 5.594 1.930 ( -6.355 1.178 -0.040) 6.463 2.145 ( 5.149 9.599 0.037) 10.893 2.314 ( 5.655 -11.686 0.856) 13.011 2.529 ( -3.631 -7.360 -2.445) 8.564 2.628 ( -4.622 6.136 1.432) 7.814 2.862 ( -5.712 3.714 1.491) 6.975 3.282 ( -3.308 -4.658 -0.941) 5.791 5.755 ( 9.028 14.395 -6.482) 18.187 6.178 ( 21.575 -1.881 1.576) 21.715 7.909 ( -11.872 2.248 -0.209) 12.085 7.999 ( -24.286 -5.296 -2.009) 24.938 9.318 ( 0.263 5.688 7.178) 9.162 9.933 ( 3.528 1.779 -1.528) 4.236 ======================= Grid point 42 (43/150) ======================= q-point: ( 0.28 0.22 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( -1.140 8.448 2.110) 8.782 1.202 ( 1.376 3.025 -1.523) 3.656 1.426 ( 1.077 5.481 0.153) 5.588 1.568 ( 2.068 -2.224 0.344) 3.056 1.708 ( -1.882 -6.427 -1.103) 6.787 1.987 ( -1.563 2.333 2.608) 3.833 2.105 ( 4.221 1.745 -0.050) 4.568 2.348 ( -6.360 -12.228 0.423) 13.789 2.571 ( -0.349 -3.698 -2.328) 4.384 2.693 ( -0.297 1.574 -0.756) 1.771 3.136 ( 9.408 7.890 3.664) 12.813 3.480 ( 5.642 2.577 -2.255) 6.600 4.984 ( -2.610 25.109 -2.863) 25.406 5.246 ( -8.983 24.792 0.714) 26.379 8.379 ( 13.113 4.536 -0.729) 13.894 8.643 ( 12.184 7.169 -8.657) 16.576 9.501 ( -3.137 -1.593 9.811) 10.422 9.692 ( -4.350 2.063 0.346) 4.827 ======================= Grid point 43 (44/150) ======================= q-point: ( 0.17 -0.42 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( -10.403 -6.544 2.540) 12.550 1.258 ( -5.034 -0.458 -0.356) 5.067 1.450 ( -3.651 1.493 0.611) 3.991 1.615 ( -0.110 0.337 -4.194) 4.209 1.713 ( 1.323 -4.219 -1.121) 4.561 1.985 ( -5.501 -0.688 -0.356) 5.555 2.192 ( -2.634 -3.788 1.804) 4.954 2.479 ( 8.283 -12.821 0.912) 15.291 2.568 ( -0.102 0.776 -1.460) 1.656 2.730 ( 3.336 -4.005 1.075) 5.322 3.108 ( -10.312 9.815 -0.659) 14.251 3.459 ( -1.914 8.752 0.425) 8.969 4.415 ( 1.641 34.459 1.788) 34.544 4.528 ( 1.276 31.219 -0.310) 31.247 8.570 ( -7.414 1.595 2.242) 7.908 8.777 ( -7.889 10.406 4.050) 13.671 9.292 ( 1.132 0.843 -4.390) 4.611 9.446 ( 10.067 6.846 -1.900) 12.321 ======================= Grid point 44 (45/150) ======================= q-point: ( 0.06 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.242 ( 0.000 12.199 0.000) 12.199 0.445 ( 0.000 21.288 0.000) 21.288 0.585 ( 0.000 28.128 0.000) 28.128 1.426 ( 0.000 4.630 0.000) 4.630 1.451 ( 0.000 7.692 0.000) 7.692 1.723 ( 0.000 0.593 0.000) 0.593 2.095 ( -0.000 -0.095 -0.000) 0.095 2.127 ( -0.000 -2.120 -0.000) 2.120 2.725 ( 0.000 2.025 0.000) 2.025 2.849 ( -0.000 -2.548 -0.000) 2.548 3.114 ( -0.000 -6.406 -0.000) 6.406 3.276 ( 0.000 7.239 0.000) 7.239 3.901 ( 0.000 19.391 0.000) 19.391 7.088 ( -0.000 -2.997 -0.000) 2.997 7.656 ( 0.000 0.544 0.000) 0.544 7.743 ( 0.000 0.458 0.000) 0.458 8.948 ( 0.000 1.309 0.000) 1.309 9.815 ( 0.000 2.243 0.000) 2.243 ======================= Grid point 45 (46/150) ======================= q-point: (-0.06 0.31 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( 12.231 0.000 -5.388) 13.366 1.367 ( 8.394 0.000 -0.533) 8.411 1.408 ( -5.366 -0.000 1.300) 5.522 1.651 ( -0.446 -0.000 5.699) 5.716 1.759 ( 12.599 -0.000 2.925) 12.934 1.947 ( 11.833 0.000 2.275) 12.050 2.251 ( -0.656 0.000 -0.894) 1.109 2.564 ( 0.587 0.000 -2.599) 2.664 2.818 ( -3.228 0.000 -1.837) 3.714 2.894 ( -8.102 -0.000 0.326) 8.109 2.909 ( 12.167 0.000 -0.952) 12.204 3.270 ( 2.565 -0.000 1.805) 3.136 3.367 ( 1.033 0.000 -0.760) 1.282 3.577 ( -2.194 0.000 -1.029) 2.424 8.479 ( 16.756 0.000 -2.349) 16.920 8.608 ( -4.312 0.000 -4.077) 5.935 9.238 ( -12.069 -0.000 4.841) 13.003 9.306 ( -5.342 -0.000 1.059) 5.446 ======================= Grid point 46 (47/150) ======================= q-point: (-0.17 -0.33 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.743 ( -11.550 2.152 1.772) 11.881 1.127 ( -8.792 0.775 0.990) 8.881 1.429 ( -5.178 1.052 -1.735) 5.561 1.609 ( -10.349 1.945 -1.699) 10.666 1.721 ( -2.270 -1.665 -4.842) 5.601 1.877 ( -5.108 -3.970 -4.861) 8.093 2.201 ( -2.053 2.565 1.707) 3.702 2.497 ( -0.459 0.273 -0.737) 0.910 2.603 ( -6.609 -0.459 5.631) 8.695 2.878 ( 0.029 -1.969 0.114) 1.972 2.995 ( 4.984 8.739 -0.928) 10.103 3.222 ( -2.853 -5.754 2.008) 6.729 3.714 ( 1.954 -34.455 -0.469) 34.513 3.910 ( -0.076 -26.721 2.176) 26.809 8.172 ( -13.909 -3.057 1.794) 14.353 8.494 ( -4.623 -1.720 8.593) 9.908 9.510 ( 7.715 -2.275 -3.762) 8.879 9.593 ( 11.201 0.430 -5.182) 12.349 ======================= Grid point 48 (48/150) ======================= q-point: (-0.39 0.39 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( 1.468 9.233 0.000) 9.349 1.247 ( -3.554 2.093 -0.000) 4.125 1.502 ( 0.469 5.565 0.000) 5.584 1.576 ( -0.195 1.443 0.000) 1.457 1.684 ( 3.613 -4.108 -0.000) 5.471 1.975 ( 5.184 8.510 0.000) 9.964 2.002 ( -6.844 8.507 0.000) 10.918 2.247 ( 1.995 -0.713 0.000) 2.118 2.554 ( -4.563 5.408 0.000) 7.076 2.672 ( 0.954 -3.778 -0.000) 3.897 3.451 ( 5.763 -6.738 -0.000) 8.866 3.618 ( -0.666 -5.426 -0.000) 5.467 4.998 ( -2.042 -23.674 -0.000) 23.762 5.061 ( 0.024 -22.815 -0.000) 22.815 8.601 ( -2.442 -1.479 -0.000) 2.855 9.320 ( 0.745 -1.044 -0.000) 1.283 9.330 ( 12.707 -12.049 -0.000) 17.511 9.374 ( -7.600 -8.011 -0.000) 11.042 ======================= Grid point 49 (49/150) ======================= q-point: (-0.51 -0.24 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.059 ( -2.246 -0.938 1.942) 3.114 1.340 ( 8.396 -8.912 -0.227) 12.246 1.540 ( 2.380 7.544 0.012) 7.910 1.577 ( -0.050 1.380 -3.713) 3.962 1.680 ( 6.044 -11.838 1.714) 13.401 2.041 ( 1.993 1.054 0.131) 2.258 2.049 ( -4.676 -0.983 0.073) 4.779 2.293 ( 4.400 9.635 -0.711) 10.616 2.456 ( -1.424 -3.542 1.810) 4.225 2.714 ( -0.436 0.140 0.124) 0.474 3.134 ( -9.313 1.076 -3.296) 9.937 3.302 ( -7.313 -2.354 2.689) 8.140 5.487 ( 9.992 -14.494 -2.318) 17.756 5.795 ( 13.899 -7.091 2.681) 15.832 8.198 ( -14.331 -2.037 -1.046) 14.513 8.323 ( -21.187 -7.574 3.528) 22.775 9.500 ( -1.254 9.844 -1.031) 9.977 9.852 ( 6.463 0.068 -2.125) 6.803 ======================= Grid point 50 (50/150) ======================= q-point: ( 0.38 0.12 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( -0.101 2.990 0.796) 3.095 1.321 ( -5.381 10.921 2.694) 12.469 1.501 ( 0.675 -1.299 0.890) 1.713 1.580 ( -2.349 -8.266 -2.468) 8.941 1.717 ( -5.840 10.363 -2.085) 12.077 2.041 ( -4.998 -2.825 0.170) 5.744 2.050 ( 5.316 1.565 0.030) 5.542 2.263 ( -3.771 -5.282 2.471) 6.944 2.502 ( 0.487 -2.485 -2.974) 3.906 2.713 ( 1.646 1.222 0.331) 2.077 3.073 ( 9.713 3.520 2.907) 10.732 3.349 ( 6.729 -1.475 -2.112) 7.205 5.476 ( -9.002 11.004 -1.690) 14.317 5.825 ( -15.737 7.884 0.002) 17.601 8.185 ( 14.547 2.743 0.351) 14.808 8.401 ( 22.127 1.631 -4.490) 22.637 9.443 ( 0.276 -3.403 5.295) 6.300 9.824 ( -5.636 0.841 0.235) 5.704 ======================= Grid point 51 (51/150) ======================= q-point: ( 0.27 -0.52 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( -2.135 -8.607 -0.718) 8.897 1.225 ( 3.348 -1.217 2.213) 4.194 1.516 ( -0.445 -6.568 -1.248) 6.700 1.582 ( -1.105 -0.949 -1.000) 1.767 1.683 ( -1.879 1.094 0.468) 2.224 1.964 ( -2.743 -4.970 0.613) 5.709 2.023 ( 4.916 -10.514 -1.689) 11.729 2.239 ( -1.533 1.498 0.577) 2.219 2.557 ( 3.255 -5.386 -0.055) 6.293 2.673 ( -0.589 3.600 -0.131) 3.650 3.437 ( -4.759 6.622 1.078) 8.226 3.627 ( -0.173 5.548 -0.627) 5.586 4.987 ( 1.012 23.661 1.016) 23.705 5.067 ( 0.649 22.991 -0.455) 23.005 8.602 ( 1.478 1.378 0.035) 2.021 9.273 ( -11.527 7.581 3.722) 14.290 9.339 ( 1.511 5.267 -0.976) 5.566 9.412 ( 5.114 8.304 -2.919) 10.180 ======================= Grid point 52 (52/150) ======================= q-point: ( 0.16 -0.16 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 248 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.570 ( -8.085 9.790 0.000) 12.697 0.663 ( 9.789 20.610 0.000) 22.817 1.321 ( -13.574 16.810 0.000) 21.606 1.481 ( 2.992 6.061 0.000) 6.759 1.727 ( 1.833 1.872 0.000) 2.620 1.740 ( -4.962 9.092 0.000) 10.358 2.068 ( -1.161 -3.371 -0.000) 3.565 2.203 ( -7.040 5.361 0.000) 8.848 2.753 ( 1.028 1.982 0.000) 2.233 2.777 ( -0.312 -6.333 -0.000) 6.341 2.921 ( 2.320 -10.007 -0.000) 10.273 3.369 ( -0.239 2.595 0.000) 2.606 4.505 ( -0.450 36.578 0.000) 36.581 5.897 ( 61.848 26.849 0.000) 67.425 7.821 ( -6.626 1.746 -0.000) 6.852 8.491 ( -39.091 -17.961 -0.000) 43.020 8.976 ( 1.311 2.856 0.000) 3.143 9.836 ( 3.565 3.310 0.000) 4.865 ======================= Grid point 54 (53/150) ======================= q-point: (-0.07 -0.43 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( -10.880 -0.000 6.031) 12.440 1.355 ( -8.310 -0.000 0.762) 8.345 1.445 ( 1.322 0.000 -1.958) 2.363 1.718 ( 0.614 0.000 -1.752) 1.856 1.879 ( -8.458 0.000 -8.567) 12.039 2.007 ( -12.301 0.000 -3.862) 12.893 2.228 ( 1.364 -0.000 1.369) 1.932 2.498 ( 0.626 -0.000 4.138) 4.185 2.734 ( -0.947 -0.000 6.562) 6.629 2.901 ( 6.890 0.000 -0.427) 6.903 2.922 ( -9.124 0.000 -2.165) 9.377 3.316 ( -1.618 0.000 -2.950) 3.364 3.347 ( -1.948 -0.000 1.299) 2.341 3.548 ( 1.913 -0.000 2.006) 2.772 8.420 ( -14.265 -0.000 3.559) 14.702 8.510 ( -0.834 -0.000 5.925) 5.984 9.320 ( 11.348 0.000 -3.090) 11.761 9.368 ( 7.767 0.000 -5.504) 9.520 ======================= Grid point 55 (54/150) ======================= q-point: (-0.18 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.476 ( -0.000 -9.353 -13.843) 16.706 0.530 ( -0.000 -17.616 -8.009) 19.351 0.691 ( -0.000 -19.173 -12.040) 22.640 1.375 ( 0.000 -8.640 4.200) 9.606 1.435 ( -0.000 -7.883 1.692) 8.062 1.704 ( 0.000 4.954 1.717) 5.243 2.119 ( 0.000 2.134 0.727) 2.254 2.158 ( -0.000 0.715 -5.518) 5.564 2.703 ( 0.000 -1.700 2.154) 2.744 2.847 ( 0.000 2.533 0.282) 2.548 3.089 ( 0.000 4.948 2.909) 5.740 3.268 ( -0.000 -7.190 0.759) 7.230 3.889 ( -0.000 -19.306 1.287) 19.349 5.300 ( 0.000 -86.976 87.238) 123.188 7.655 ( -0.000 -0.515 0.106) 0.526 7.747 ( -0.000 -0.455 -0.389) 0.599 9.810 ( -0.000 -0.075 -2.261) 2.263 9.914 ( -0.000 32.840 -32.622) 46.289 ======================= Grid point 56 (55/150) ======================= q-point: (-0.29 0.29 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( 9.972 8.886 0.000) 13.357 1.233 ( 9.099 -1.452 0.000) 9.214 1.505 ( -3.469 -5.975 -0.000) 6.909 1.535 ( 3.018 2.589 0.000) 3.976 1.702 ( -0.847 4.773 0.000) 4.847 1.981 ( 5.761 -0.303 0.000) 5.769 2.210 ( 3.082 4.662 0.000) 5.589 2.490 ( -10.286 17.059 0.000) 19.920 2.552 ( 1.775 -4.564 -0.000) 4.897 2.737 ( -3.847 4.081 0.000) 5.608 3.104 ( 11.281 -9.925 -0.000) 15.025 3.462 ( 1.512 -8.753 -0.000) 8.883 4.435 ( -2.779 -35.978 -0.000) 36.086 4.523 ( -0.502 -29.679 -0.000) 29.683 8.592 ( 7.494 -1.214 0.000) 7.592 8.818 ( 5.228 -11.127 -0.000) 12.294 9.246 ( 1.993 -0.424 0.000) 2.037 9.428 ( -10.703 -6.763 -0.000) 12.661 ======================= Grid point 57 (56/150) ======================= q-point: (-0.41 -0.34 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( 1.806 -7.373 -4.336) 8.742 1.117 ( 1.930 -4.555 5.866) 7.673 1.452 ( -4.351 -2.579 -1.137) 5.184 1.597 ( -0.728 1.199 -2.153) 2.570 1.688 ( 2.376 8.280 0.891) 8.661 2.024 ( 1.017 -2.346 -1.378) 2.904 2.106 ( -3.786 -1.518 -0.025) 4.079 2.354 ( 2.228 5.137 -0.234) 5.605 2.516 ( 2.860 9.500 3.061) 10.383 2.686 ( 0.696 -2.463 -0.014) 2.560 3.214 ( -8.908 -7.925 -4.177) 12.634 3.428 ( -6.197 -2.285 3.036) 7.270 4.949 ( 2.274 -26.016 0.889) 26.130 5.249 ( 8.441 -24.740 0.200) 26.141 8.375 ( -11.486 -4.937 -0.504) 12.512 8.502 ( -13.695 -8.355 6.048) 17.145 9.645 ( 3.427 2.322 -5.000) 6.492 9.704 ( 4.892 -1.439 -0.958) 5.188 ======================= Grid point 59 (57/150) ======================= q-point: ( 0.37 0.38 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( -3.219 -4.117 -1.132) 5.347 1.159 ( 1.143 1.489 -1.502) 2.404 1.424 ( -1.180 -3.357 0.020) 3.559 1.567 ( -0.269 -1.585 1.347) 2.097 1.645 ( 1.585 1.704 -0.864) 2.483 1.857 ( -2.816 -8.690 3.037) 9.626 2.037 ( -1.956 2.338 -1.008) 3.211 2.275 ( 0.640 1.035 -0.345) 1.265 2.417 ( 0.430 -2.286 -1.462) 2.747 2.726 ( 0.229 1.126 0.173) 1.161 3.544 ( 1.838 1.569 2.181) 3.255 3.687 ( 2.409 2.299 -1.581) 3.686 5.298 ( 0.748 9.068 0.093) 9.100 5.394 ( -1.389 7.954 -0.162) 8.076 8.603 ( 1.605 1.477 -0.674) 2.283 9.276 ( 8.645 4.159 -0.909) 9.637 9.478 ( -3.747 3.123 0.150) 4.880 9.605 ( -1.804 0.406 1.394) 2.316 ======================= Grid point 60 (58/150) ======================= q-point: ( 0.26 -0.26 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 248 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.898 ( 5.701 16.847 0.000) 17.785 0.906 ( -9.115 5.969 0.000) 10.895 1.528 ( 1.766 2.682 0.000) 3.211 1.688 ( -1.232 4.699 0.000) 4.858 1.734 ( 2.616 3.295 0.000) 4.207 1.898 ( 0.849 2.448 0.000) 2.591 2.027 ( -3.723 -1.410 -0.000) 3.981 2.478 ( 6.508 -15.654 -0.000) 16.953 2.567 ( -5.521 8.141 0.000) 9.837 2.740 ( 0.688 -6.131 -0.000) 6.169 2.850 ( -7.650 6.678 0.000) 10.155 3.435 ( -4.096 0.052 -0.000) 4.096 5.188 ( 4.026 30.490 0.000) 30.755 5.529 ( 26.180 18.028 0.000) 31.787 8.103 ( -14.634 4.737 -0.000) 15.382 8.766 ( -21.962 -11.535 -0.000) 24.807 9.037 ( 1.573 7.554 0.000) 7.715 9.809 ( 5.547 2.878 0.000) 6.249 ======================= Grid point 61 (59/150) ======================= q-point: ( 0.15 0.10 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.597 ( 1.800 11.496 1.524) 11.735 0.884 ( 10.029 5.541 9.279) 14.744 1.405 ( -0.978 4.877 -3.991) 6.378 1.545 ( 7.110 5.475 -1.699) 9.133 1.657 ( 2.067 3.672 -0.181) 4.217 1.854 ( 1.716 5.559 3.073) 6.579 2.102 ( 2.622 -4.537 -0.934) 5.323 2.409 ( 9.190 7.683 2.609) 12.259 2.675 ( -0.323 -0.203 -5.677) 5.690 2.779 ( -1.445 -10.488 1.268) 10.662 2.901 ( -1.963 -3.081 2.670) 4.526 3.369 ( 1.478 4.931 -1.525) 5.369 4.486 ( -0.282 33.476 -3.043) 33.615 4.909 ( -26.445 40.205 -4.608) 48.343 8.006 ( 12.489 3.935 -0.683) 13.112 8.587 ( 13.261 -0.262 -16.917) 21.496 9.383 ( -2.501 -7.886 19.540) 21.219 9.734 ( -5.525 3.260 -0.647) 6.448 ======================= Grid point 63 (60/150) ======================= q-point: (-0.08 -0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.349 ( -8.458 0.000 -7.901) 11.575 0.495 ( -18.285 0.000 -5.578) 19.117 0.759 ( -17.805 0.000 -18.258) 25.502 1.274 ( -6.203 -0.000 0.838) 6.260 1.420 ( -5.334 -0.000 1.610) 5.572 1.750 ( 7.936 0.000 -1.297) 8.041 2.126 ( -0.385 0.000 -1.234) 1.293 2.396 ( -4.924 -0.000 3.322) 5.940 2.633 ( 0.855 -0.000 0.889) 1.233 2.925 ( -2.471 0.000 -1.019) 2.673 3.101 ( 0.111 -0.000 1.656) 1.660 3.153 ( -1.254 -0.000 4.652) 4.818 3.203 ( 0.244 0.000 -2.845) 2.855 3.699 ( 1.269 -0.000 0.778) 1.489 7.782 ( -5.096 -0.000 0.620) 5.134 8.207 ( -30.106 -0.000 27.292) 40.635 9.747 ( 5.082 0.000 -0.725) 5.134 10.113 ( 25.134 0.000 -17.739) 30.763 ======================= Grid point 64 (61/150) ======================= q-point: (-0.19 0.19 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( 14.072 -3.766 0.000) 14.567 0.933 ( 16.288 12.907 0.000) 20.782 1.512 ( 5.326 2.890 0.000) 6.060 1.547 ( -5.617 -1.392 -0.000) 5.787 1.589 ( 11.920 -8.643 -0.000) 14.724 1.774 ( 5.845 -5.595 -0.000) 8.092 2.236 ( 3.461 0.624 0.000) 3.517 2.495 ( 3.309 5.477 0.000) 6.399 2.714 ( 8.044 -6.041 -0.000) 10.060 2.863 ( -2.248 2.402 0.000) 3.290 2.972 ( -6.916 11.486 0.000) 13.407 3.266 ( 1.827 -4.867 -0.000) 5.198 3.725 ( -5.027 -40.619 -0.000) 40.929 3.953 ( 0.712 -24.510 -0.000) 24.520 8.212 ( 15.477 -3.270 0.000) 15.819 8.802 ( -5.794 -1.461 -0.000) 5.975 9.273 ( -2.221 3.326 0.000) 4.000 9.523 ( -9.507 -3.356 -0.000) 10.082 ======================= Grid point 65 (62/150) ======================= q-point: (-0.30 -0.45 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.934 ( -8.800 0.499 -2.250) 9.097 1.115 ( -3.466 3.445 4.810) 6.857 1.589 ( -2.579 0.897 -3.553) 4.481 1.693 ( -5.406 4.925 -0.618) 7.339 1.777 ( 3.034 4.757 -1.693) 5.890 1.962 ( -0.820 3.137 2.507) 4.099 2.145 ( -1.861 -0.259 -0.477) 1.938 2.456 ( 0.065 5.520 0.137) 5.522 2.600 ( 0.839 -3.426 1.986) 4.048 2.648 ( 5.337 10.634 0.188) 11.899 3.204 ( -7.894 -9.601 -3.927) 13.035 3.402 ( -2.833 -8.615 2.688) 9.458 4.365 ( -0.875 -30.820 0.384) 30.835 4.523 ( 2.211 -34.619 0.399) 34.692 8.447 ( -3.630 -2.958 2.842) 5.477 8.588 ( -15.392 -9.764 3.836) 18.627 9.491 ( 7.509 -1.515 -4.086) 8.682 9.550 ( 7.324 -6.236 -2.248) 9.878 ======================= Grid point 66 (63/150) ======================= q-point: (-0.42 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( -0.000 -4.567 -4.917) 6.711 1.262 ( -0.000 -12.493 -3.591) 12.999 1.440 ( -0.000 -7.485 0.028) 7.485 1.632 ( -0.000 -4.913 -2.271) 5.412 1.733 ( -0.000 -9.613 2.023) 9.824 1.910 ( -0.000 -10.902 0.873) 10.937 1.936 ( 0.000 2.045 1.392) 2.474 2.320 ( 0.000 -2.260 3.284) 3.987 2.624 ( -0.000 1.037 -1.905) 2.169 2.634 ( 0.000 7.846 0.191) 7.848 2.900 ( -0.000 3.515 -2.656) 4.405 3.279 ( 0.000 3.027 3.685) 4.769 5.212 ( -0.000 -35.793 2.938) 35.913 6.167 ( 0.000 -20.038 16.471) 25.939 7.678 ( 0.000 -0.643 0.211) 0.677 7.781 ( -0.000 -0.580 -0.360) 0.683 9.603 ( -0.000 10.052 -11.020) 14.916 9.923 ( -0.000 -1.953 -2.831) 3.439 ======================= Grid point 67 (64/150) ======================= q-point: (-0.53 0.28 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( -6.319 -2.000 0.063) 6.628 1.227 ( -0.168 2.113 -1.447) 2.566 1.440 ( -1.888 2.484 -0.130) 3.123 1.602 ( -1.535 0.628 0.892) 1.883 1.649 ( 0.255 -1.905 2.479) 3.136 1.828 ( -2.650 5.418 0.539) 6.056 2.043 ( -2.602 -1.598 -3.386) 4.560 2.230 ( 2.896 -1.533 -0.583) 3.328 2.507 ( -2.909 5.499 1.239) 6.343 2.712 ( 0.572 -1.473 -0.436) 1.639 3.425 ( 7.549 -4.639 0.596) 8.881 3.633 ( 4.841 0.124 -0.230) 4.848 5.324 ( -1.453 -7.343 1.654) 7.666 5.433 ( -3.756 -8.737 -1.189) 9.584 8.580 ( 4.101 0.905 0.355) 4.215 9.155 ( 11.068 0.577 2.517) 11.365 9.433 ( 4.783 -9.648 -2.814) 11.129 9.606 ( -5.512 0.168 -0.173) 5.517 ======================= Grid point 68 (65/150) ======================= q-point: ( 0.36 -0.36 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 248 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( 8.748 9.623 0.000) 13.005 1.129 ( -5.864 0.352 -0.000) 5.875 1.485 ( 2.519 -2.655 -0.000) 3.660 1.642 ( 1.644 -2.545 -0.000) 3.030 1.723 ( 3.106 -2.314 -0.000) 3.874 1.920 ( 4.844 8.040 0.000) 9.386 2.064 ( 4.657 -7.972 -0.000) 9.233 2.150 ( -4.568 1.617 -0.000) 4.846 2.581 ( 2.359 -6.800 -0.000) 7.197 2.688 ( -0.735 2.185 0.000) 2.306 3.242 ( -11.092 7.589 0.000) 13.440 3.520 ( -6.479 -2.567 -0.000) 6.969 5.443 ( 8.369 4.163 0.000) 9.347 5.504 ( 6.223 11.549 0.000) 13.119 8.441 ( -10.603 0.374 -0.000) 10.609 8.926 ( -16.451 -9.908 -0.000) 19.204 9.292 ( -3.998 14.993 0.000) 15.517 9.729 ( 6.452 0.817 0.000) 6.503 ======================= Grid point 70 (66/150) ======================= q-point: ( 0.13 0.37 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( 7.337 -6.467 -0.215) 9.782 1.209 ( -1.967 -3.487 -2.348) 4.641 1.601 ( 3.672 2.862 1.096) 4.783 1.664 ( -2.344 0.411 2.134) 3.196 1.711 ( -0.616 -9.338 1.163) 9.431 2.087 ( 4.999 -8.642 -0.978) 10.031 2.196 ( 2.430 -1.430 -2.530) 3.788 2.327 ( -7.305 -12.404 2.505) 14.612 2.593 ( 0.113 3.375 0.505) 3.415 2.646 ( -1.285 -3.972 -1.689) 4.504 3.268 ( 3.826 9.454 1.001) 10.248 3.476 ( 0.774 9.226 -0.632) 9.280 4.384 ( 0.125 32.854 -0.401) 32.857 4.507 ( -0.511 31.410 -0.196) 31.415 8.551 ( 0.264 2.194 -1.992) 2.975 8.981 ( 15.517 10.805 -4.273) 19.386 9.286 ( -12.479 9.146 4.087) 16.002 9.318 ( -2.017 2.329 2.077) 3.716 ======================= Grid point 72 (67/150) ======================= q-point: (-0.09 0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.587 ( 14.951 0.000 0.000) 14.951 0.834 ( 18.495 0.000 0.000) 18.495 1.003 ( 22.363 0.000 0.000) 22.363 1.444 ( 10.410 0.000 0.000) 10.410 1.536 ( 4.520 0.000 0.000) 4.520 1.633 ( -4.146 -0.000 -0.000) 4.146 2.160 ( 3.752 0.000 0.000) 3.752 2.534 ( 5.013 0.000 0.000) 5.013 2.620 ( -1.333 -0.000 -0.000) 1.333 2.915 ( 0.014 0.000 0.000) 0.014 3.119 ( -3.087 -0.000 -0.000) 3.087 3.156 ( 1.667 0.000 0.000) 1.667 3.247 ( 3.764 0.000 0.000) 3.764 3.674 ( -2.010 -0.000 -0.000) 2.010 7.933 ( 10.049 0.000 0.000) 10.049 8.880 ( -3.325 -0.000 -0.000) 3.325 9.430 ( -6.311 -0.000 -0.000) 6.311 9.659 ( -6.990 -0.000 -0.000) 6.990 ======================= Grid point 73 (68/150) ======================= q-point: (-0.20 -0.55 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( -9.240 -1.305 2.301) 9.612 1.326 ( -1.922 8.032 -0.572) 8.278 1.556 ( 2.057 -3.946 -2.635) 5.172 1.677 ( 3.067 -0.077 2.273) 3.818 1.934 ( 1.488 10.852 -0.717) 10.977 2.145 ( 1.036 -0.403 -1.332) 1.735 2.309 ( -11.292 6.731 -0.010) 13.146 2.418 ( 1.538 -2.742 1.110) 3.334 2.637 ( -2.623 3.538 1.798) 4.757 2.716 ( 7.052 7.155 -0.218) 10.048 3.136 ( -2.316 -5.615 -3.570) 7.045 3.275 ( -1.840 -5.215 2.566) 6.096 3.755 ( 0.357 -28.171 -1.736) 28.227 3.872 ( -1.126 -27.948 1.444) 28.008 8.447 ( -3.036 -2.140 3.291) 4.963 8.728 ( -15.459 -6.407 3.140) 17.026 9.198 ( 13.979 -5.873 -3.116) 15.479 9.339 ( 4.972 -0.967 -2.883) 5.828 ======================= Grid point 74 (69/150) ======================= q-point: (-0.32 -0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( 10.637 -14.753 -6.536) 19.326 0.912 ( -4.907 -6.481 -7.363) 10.968 1.336 ( -8.912 -11.489 0.712) 14.558 1.395 ( 4.438 -9.297 4.106) 11.090 1.641 ( -1.171 1.038 -4.397) 4.667 1.788 ( -9.374 -10.977 -0.115) 14.436 2.046 ( -1.027 4.359 1.015) 4.592 2.307 ( -4.733 -3.660 -1.771) 6.239 2.627 ( 2.301 0.952 2.486) 3.519 2.790 ( -1.871 6.747 -0.349) 7.010 2.948 ( 0.885 1.628 1.310) 2.269 3.317 ( 0.028 -0.953 1.997) 2.213 4.436 ( 0.887 -36.065 3.289) 36.226 5.240 ( 22.988 -44.523 16.490) 52.751 7.786 ( -7.900 -1.707 2.023) 8.331 7.974 ( -19.741 -0.808 4.577) 20.281 9.784 ( 3.019 5.950 -2.514) 7.130 9.856 ( 6.312 4.392 -11.787) 14.073 ======================= Grid point 75 (70/150) ======================= q-point: (-0.43 0.18 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( -0.123 -8.829 0.486) 8.843 1.153 ( 7.237 -2.763 -4.865) 9.147 1.471 ( -1.873 -4.675 3.070) 5.898 1.593 ( 0.002 0.427 3.258) 3.286 1.719 ( -2.065 2.983 -0.388) 3.649 1.927 ( -1.218 -0.366 -3.375) 3.607 2.109 ( 4.459 -1.458 0.244) 4.697 2.338 ( -7.864 15.396 -0.528) 17.296 2.604 ( 0.595 -1.652 1.298) 2.183 2.706 ( -1.281 2.468 0.317) 2.799 3.083 ( 11.196 -8.921 -1.880) 14.439 3.512 ( 4.818 -2.484 1.116) 5.534 5.055 ( -3.717 -24.684 4.294) 25.329 5.217 ( -9.322 -24.129 -2.320) 25.971 8.395 ( 14.113 -3.914 0.717) 14.663 8.827 ( 9.251 -6.016 10.656) 15.340 9.289 ( 1.241 0.811 -12.097) 12.188 9.690 ( -5.749 -2.826 0.043) 6.406 ======================= Grid point 76 (71/150) ======================= q-point: ( 0.46 -0.46 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 248 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( 9.235 0.976 0.000) 9.286 1.120 ( -0.581 -4.920 -0.000) 4.955 1.462 ( 2.253 4.856 0.000) 5.353 1.581 ( -1.955 -3.008 -0.000) 3.587 1.597 ( 0.513 -0.708 -0.000) 0.874 2.009 ( 6.288 10.967 0.000) 12.642 2.035 ( 0.100 1.423 0.000) 1.427 2.240 ( -2.212 0.849 -0.000) 2.369 2.411 ( 1.616 -3.570 -0.000) 3.919 2.718 ( -0.639 -0.702 -0.000) 0.949 3.504 ( -5.744 1.376 -0.000) 5.906 3.572 ( -6.244 -4.813 -0.000) 7.883 5.293 ( 0.753 -10.947 -0.000) 10.973 5.443 ( 4.010 -7.120 -0.000) 8.172 8.543 ( -3.848 -2.509 -0.000) 4.593 9.025 ( -14.820 -10.451 -0.000) 18.134 9.593 ( 6.556 -1.371 0.000) 6.698 9.618 ( -1.940 6.637 0.000) 6.915 ======================= Grid point 77 (72/150) ======================= q-point: ( 0.35 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.923 ( 0.000 4.504 6.793) 8.151 1.444 ( 0.000 9.372 1.308) 9.463 1.546 ( -0.000 1.568 -5.090) 5.326 1.769 ( 0.000 4.510 -0.371) 4.525 1.823 ( -0.000 -5.954 -0.798) 6.008 1.874 ( 0.000 3.623 1.835) 4.061 2.210 ( 0.000 12.973 -0.269) 12.976 2.403 ( -0.000 -7.451 -3.192) 8.106 2.447 ( -0.000 -10.967 0.030) 10.967 2.571 ( 0.000 6.049 3.439) 6.958 2.808 ( 0.000 1.262 0.048) 1.263 3.251 ( -0.000 -4.883 -0.665) 4.928 5.854 ( -0.000 17.491 -6.138) 18.537 6.457 ( -0.000 -9.995 -1.598) 10.122 7.689 ( -0.000 0.110 -0.049) 0.121 7.787 ( 0.000 0.453 0.082) 0.461 9.322 ( 0.000 5.432 7.419) 9.195 9.969 ( -0.000 1.937 -1.622) 2.527 ======================= Grid point 78 (73/150) ======================= q-point: ( 0.23 0.27 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( 3.240 -0.376 1.190) 3.472 1.195 ( -1.184 0.751 -4.854) 5.053 1.499 ( 4.817 -0.141 2.621) 5.485 1.592 ( -0.219 -3.946 0.907) 4.055 1.668 ( -1.179 -5.295 -1.386) 5.599 1.957 ( -1.114 0.634 2.066) 2.432 2.160 ( -1.163 -4.395 -0.342) 4.559 2.226 ( -3.379 -5.994 2.171) 7.215 2.562 ( -0.790 -4.538 -3.192) 5.604 2.679 ( -0.533 2.522 0.049) 2.578 3.315 ( 8.052 7.563 2.230) 11.269 3.578 ( 3.984 4.528 -1.430) 6.198 4.960 ( -0.042 23.866 -1.925) 23.944 5.124 ( -3.996 23.817 0.595) 24.158 8.549 ( 4.328 1.381 -2.424) 5.150 8.908 ( 14.987 11.786 -5.687) 19.896 9.431 ( -3.566 2.487 5.890) 7.321 9.604 ( -5.289 3.294 2.329) 6.652 ======================= Grid point 79 (74/150) ======================= q-point: ( 0.12 -0.37 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( -10.394 -0.154 1.763) 10.544 1.090 ( -10.398 3.050 -6.199) 12.484 1.410 ( -1.199 0.575 4.620) 4.807 1.605 ( -0.911 0.050 -0.289) 0.957 1.719 ( -1.669 2.337 -2.478) 3.794 1.893 ( -3.399 3.838 -1.554) 5.357 2.149 ( -2.029 -5.121 1.272) 5.653 2.520 ( -1.969 4.694 -1.097) 5.207 2.651 ( 5.025 -13.291 2.223) 14.382 2.768 ( -0.290 -3.319 1.653) 3.719 2.918 ( -6.221 6.066 -3.358) 9.316 3.411 ( -2.620 7.395 1.075) 7.919 4.464 ( 2.456 32.631 4.174) 32.989 4.590 ( 7.291 36.540 -1.508) 37.291 8.292 ( -16.085 5.504 1.163) 17.040 8.726 ( -2.400 3.540 10.108) 10.975 9.331 ( 2.587 -2.798 -10.821) 11.473 9.612 ( 7.077 4.481 -0.448) 8.388 ======================= Grid point 81 (75/150) ======================= q-point: (-0.10 0.35 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.258 ( -5.337 -0.000 0.195) 5.340 1.334 ( 6.860 0.000 -3.506) 7.704 1.476 ( 2.479 0.000 -0.232) 2.489 1.648 ( 0.374 -0.000 5.265) 5.278 1.977 ( 9.458 0.000 2.006) 9.668 2.136 ( 7.211 0.000 1.409) 7.348 2.210 ( -3.310 0.000 -1.800) 3.767 2.606 ( 1.895 0.000 -3.348) 3.847 2.720 ( -7.495 -0.000 2.012) 7.761 2.743 ( -3.916 -0.000 -0.086) 3.917 3.123 ( 8.059 0.000 -2.427) 8.417 3.322 ( 2.620 -0.000 0.764) 2.729 3.346 ( -2.751 -0.000 0.665) 2.830 3.535 ( -2.057 0.000 -0.533) 2.125 8.506 ( -5.055 -0.000 0.392) 5.070 8.817 ( 15.920 0.000 -3.433) 16.286 8.967 ( -13.827 -0.000 3.860) 14.356 9.270 ( 0.866 0.000 -0.694) 1.110 ======================= Grid point 82 (76/150) ======================= q-point: (-0.21 -0.29 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.554 ( -6.313 0.337 -4.435) 7.723 0.948 ( -9.082 -3.882 -3.285) 10.409 1.298 ( -7.258 -1.321 1.864) 7.609 1.394 ( -10.947 -2.771 -0.952) 11.332 1.677 ( -1.368 -0.506 -7.205) 7.351 1.772 ( -7.484 -7.425 -2.586) 10.855 2.147 ( -2.662 1.844 0.506) 3.278 2.386 ( -6.985 1.107 -1.006) 7.144 2.585 ( 2.207 -0.185 2.928) 3.671 2.900 ( 1.003 0.097 1.986) 2.227 3.027 ( -1.822 8.348 1.788) 8.729 3.200 ( 1.210 -8.191 1.450) 8.406 3.790 ( 4.920 -32.723 3.122) 33.237 3.931 ( 3.803 -35.890 2.100) 36.152 7.930 ( -10.497 -1.666 1.299) 10.707 8.314 ( -14.318 -1.233 9.754) 17.369 9.659 ( 7.088 -2.334 -1.470) 7.606 9.836 ( 13.553 6.425 -7.703) 16.861 ======================= Grid point 84 (77/150) ======================= q-point: (-0.44 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 248 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.931 ( 0.448 9.298 0.000) 9.309 1.143 ( -6.093 0.359 -0.000) 6.104 1.532 ( 2.724 6.541 0.000) 7.085 1.590 ( 1.289 2.249 0.000) 2.592 1.697 ( -3.599 4.592 0.000) 5.834 1.943 ( 1.494 -2.928 -0.000) 3.288 2.091 ( 5.741 8.482 0.000) 10.243 2.278 ( 1.742 2.632 0.000) 3.156 2.467 ( -4.113 4.445 0.000) 6.056 2.682 ( 0.095 -3.427 -0.000) 3.428 3.515 ( 0.674 -5.186 -0.000) 5.230 3.566 ( -4.598 -6.648 -0.000) 8.083 4.958 ( -2.012 -23.868 -0.000) 23.953 5.076 ( 1.586 -23.144 -0.000) 23.198 8.543 ( -3.020 -3.224 -0.000) 4.418 9.102 ( -14.760 -10.654 -0.000) 18.203 9.433 ( 5.627 -2.159 0.000) 6.027 9.547 ( 8.725 -6.688 -0.000) 10.993 ======================= Grid point 85 (78/150) ======================= q-point: (-0.55 -0.20 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( -2.528 0.672 4.062) 4.832 1.471 ( 3.732 -9.164 -1.596) 10.023 1.571 ( 0.103 -0.272 -6.145) 6.152 1.626 ( 6.492 7.099 1.036) 9.676 1.810 ( 6.125 -8.975 1.472) 10.966 1.927 ( -6.894 -1.449 0.073) 7.045 2.102 ( 3.947 -4.708 2.165) 6.513 2.343 ( -2.476 -2.817 -0.505) 3.784 2.419 ( 0.480 6.506 2.158) 6.871 2.695 ( -1.295 1.445 -1.321) 2.347 2.970 ( -6.715 4.277 -3.699) 8.779 3.195 ( -3.431 -2.592 3.394) 5.478 5.701 ( 10.285 -18.860 -4.842) 22.021 6.091 ( 14.586 -7.644 5.960) 17.513 7.888 ( -16.653 -5.031 0.695) 17.410 7.943 ( -14.652 0.776 0.515) 14.681 9.489 ( -0.028 10.180 -0.085) 10.180 9.959 ( 4.013 0.855 -2.821) 4.980 ======================= Grid point 86 (79/150) ======================= q-point: ( 0.34 0.16 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.010 ( -5.871 5.793 0.776) 8.284 1.262 ( -1.449 2.768 0.134) 3.127 1.487 ( -2.197 -3.611 0.386) 4.245 1.568 ( 1.105 -1.773 -1.511) 2.578 1.630 ( -2.711 7.752 -1.708) 8.388 1.935 ( -5.420 -8.968 1.850) 10.641 2.125 ( 0.963 0.204 0.087) 0.988 2.209 ( -0.452 -0.179 2.214) 2.266 2.499 ( -0.783 -2.578 -2.657) 3.784 2.722 ( -0.299 0.826 0.091) 0.883 3.266 ( 9.389 4.052 1.930) 10.407 3.497 ( 7.641 -0.293 -1.413) 7.777 5.343 ( -4.312 9.464 -1.269) 10.478 5.579 ( -9.329 8.212 0.482) 12.438 8.432 ( 9.911 1.062 -0.276) 9.971 8.795 ( 17.755 5.688 -4.545) 19.190 9.465 ( 1.807 -1.548 5.479) 5.973 9.709 ( -5.724 0.068 -0.202) 5.728 ======================= Grid point 87 (80/150) ======================= q-point: ( 0.22 -0.47 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( -3.016 -1.148 0.381) 3.250 1.250 ( -1.651 -0.513 0.362) 1.767 1.477 ( -2.601 0.865 0.779) 2.849 1.586 ( 1.008 -2.752 0.551) 2.982 1.674 ( 1.466 -0.517 -1.061) 1.882 1.919 ( -0.834 -3.229 -1.650) 3.721 2.164 ( 5.416 -10.325 0.035) 11.660 2.198 ( -0.301 -1.516 -0.776) 1.730 2.608 ( 1.054 -2.716 1.936) 3.498 2.671 ( 1.098 1.071 -0.964) 1.811 3.293 ( -9.481 8.197 -0.304) 12.537 3.593 ( -3.147 4.297 0.359) 5.339 5.006 ( 1.364 23.472 2.713) 23.668 5.104 ( 3.280 23.624 -1.556) 23.901 8.587 ( -4.428 0.190 1.377) 4.641 9.021 ( -12.054 12.254 5.823) 18.148 9.315 ( -1.381 2.043 -5.925) 6.418 9.566 ( 7.149 4.357 -1.472) 8.501 ======================= Grid point 88 (81/150) ======================= q-point: ( 0.11 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.484 ( 0.000 11.538 0.000) 11.538 0.845 ( 0.000 18.250 0.000) 18.250 1.110 ( 0.000 23.346 0.000) 23.346 1.535 ( 0.000 5.529 0.000) 5.529 1.662 ( 0.000 12.664 0.000) 12.664 1.746 ( 0.000 1.707 0.000) 1.707 2.063 ( -0.000 -4.151 -0.000) 4.151 2.130 ( 0.000 4.431 0.000) 4.431 2.765 ( 0.000 1.526 0.000) 1.526 2.772 ( -0.000 -5.205 -0.000) 5.205 2.944 ( -0.000 -10.213 -0.000) 10.213 3.368 ( 0.000 1.549 0.000) 1.549 4.500 ( 0.000 37.813 0.000) 37.813 6.993 ( -0.000 -6.635 -0.000) 6.635 7.670 ( 0.000 0.767 0.000) 0.767 7.755 ( 0.000 0.771 0.000) 0.771 8.988 ( 0.000 2.819 0.000) 2.819 9.873 ( 0.000 3.213 0.000) 3.213 ======================= Grid point 90 (82/150) ======================= q-point: (-0.11 -0.39 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( -10.538 -0.000 3.948) 11.254 1.154 ( -11.838 -0.000 0.028) 11.838 1.404 ( -5.655 -0.000 2.966) 6.386 1.690 ( -4.278 0.000 -10.410) 11.254 1.732 ( -14.769 -0.000 -2.474) 14.975 1.766 ( -2.245 0.000 -6.053) 6.456 2.218 ( -2.312 -0.000 0.612) 2.392 2.534 ( 2.403 -0.000 2.640) 3.570 2.605 ( -9.788 -0.000 3.763) 10.486 2.861 ( 1.505 -0.000 2.546) 2.957 3.010 ( 4.031 0.000 0.467) 4.058 3.271 ( -5.562 -0.000 2.081) 5.939 3.285 ( -1.392 0.000 -3.439) 3.710 3.592 ( 2.476 -0.000 1.952) 3.153 8.142 ( -13.142 -0.000 1.706) 13.253 8.476 ( -4.307 -0.000 8.630) 9.645 9.482 ( 7.626 0.000 -2.338) 7.976 9.603 ( 13.916 0.000 -5.847) 15.095 ======================= Grid point 92 (83/150) ======================= q-point: (-0.34 0.34 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 248 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.126 ( 4.024 11.151 0.000) 11.855 1.271 ( -4.999 0.331 -0.000) 5.010 1.549 ( 7.535 -7.225 -0.000) 10.439 1.582 ( 1.794 2.451 0.000) 3.038 1.687 ( 0.213 8.468 0.000) 8.470 2.095 ( 5.184 1.489 0.000) 5.394 2.272 ( -11.635 15.990 0.000) 19.775 2.293 ( 5.557 6.413 0.000) 8.486 2.582 ( 1.251 -4.478 -0.000) 4.650 2.651 ( -4.793 4.138 0.000) 6.332 3.286 ( 6.869 -9.394 -0.000) 11.637 3.467 ( -1.377 -9.244 -0.000) 9.346 4.404 ( -0.977 -33.743 -0.000) 33.758 4.509 ( -0.807 -30.463 -0.000) 30.474 8.562 ( -4.929 -2.258 -0.000) 5.422 9.090 ( 16.506 -10.961 -0.000) 19.813 9.175 ( -13.693 -10.147 -0.000) 17.043 9.306 ( 3.108 -1.071 0.000) 3.287 ======================= Grid point 93 (84/150) ======================= q-point: (-0.45 -0.30 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.974 ( 3.559 -8.177 -2.060) 9.153 1.148 ( 1.441 -7.888 1.492) 8.157 1.429 ( 2.965 -10.092 1.567) 10.635 1.576 ( -1.514 -0.704 -3.538) 3.912 1.718 ( 0.709 5.830 -0.633) 5.907 2.009 ( -3.568 -0.923 -0.628) 3.738 2.043 ( -1.372 -2.489 -0.248) 2.853 2.350 ( -2.688 -0.439 4.735) 5.463 2.574 ( 2.542 10.786 0.096) 11.082 2.701 ( 0.604 -1.015 -1.731) 2.096 3.054 ( -6.675 -6.736 -3.256) 10.027 3.308 ( -5.582 0.881 3.292) 6.541 5.026 ( 5.214 -29.857 0.632) 30.315 5.470 ( 13.910 -25.542 1.573) 29.126 8.078 ( -16.012 -7.424 0.488) 17.656 8.250 ( -14.262 -1.394 4.049) 14.891 9.665 ( 0.467 5.854 -1.829) 6.151 9.845 ( 7.699 -0.457 -4.336) 8.848 ======================= Grid point 95 (85/150) ======================= q-point: ( 0.32 -0.57 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.794 ( 2.506 -3.502 -1.267) 4.489 1.197 ( 2.304 -1.841 -0.346) 2.969 1.416 ( 0.449 -2.601 -0.208) 2.647 1.573 ( 1.067 -1.329 1.484) 2.259 1.660 ( -0.176 0.548 0.259) 0.631 1.816 ( -1.119 -5.964 1.159) 6.177 2.016 ( 0.057 3.775 -2.026) 4.284 2.270 ( -1.113 1.243 -0.406) 1.716 2.449 ( 2.609 -4.698 -0.139) 5.375 2.724 ( -0.462 1.354 0.083) 1.433 3.532 ( -3.114 2.744 1.455) 4.398 3.696 ( -1.427 1.403 -0.970) 2.224 5.310 ( 0.438 7.940 0.670) 7.981 5.389 ( 0.878 8.414 -0.448) 8.471 8.618 ( -0.273 0.062 -0.098) 0.296 9.315 ( -4.899 -0.234 0.758) 4.963 9.485 ( 3.513 3.957 0.173) 5.295 9.545 ( -3.088 5.391 -0.883) 6.275 ======================= Grid point 96 (86/150) ======================= q-point: ( 0.21 -0.21 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( -5.804 8.203 0.000) 10.049 1.054 ( 9.138 17.780 0.000) 19.991 1.539 ( -2.121 3.902 0.000) 4.441 1.647 ( -1.214 10.478 0.000) 10.548 1.775 ( 1.467 2.760 0.000) 3.125 1.919 ( 1.082 8.402 0.000) 8.471 1.976 ( -1.366 -4.028 -0.000) 4.254 2.397 ( -9.390 12.045 0.000) 15.273 2.586 ( 4.413 -12.574 -0.000) 13.326 2.733 ( -1.206 -8.584 -0.000) 8.668 2.785 ( -0.594 1.474 0.000) 1.589 3.372 ( -2.202 -2.144 -0.000) 3.073 5.263 ( 3.211 35.761 0.000) 35.905 6.201 ( 40.194 5.470 0.000) 40.565 7.864 ( -8.992 2.397 -0.000) 9.306 8.212 ( -33.670 -10.991 -0.000) 35.419 9.063 ( 0.921 6.211 0.000) 6.279 9.900 ( 3.449 2.902 0.000) 4.507 ======================= Grid point 99 (87/150) ======================= q-point: (-0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.248 ( -0.000 0.000 -12.639) 12.639 0.292 ( -0.000 0.000 -15.032) 15.032 0.530 ( -0.000 0.000 -26.429) 26.429 1.211 ( 0.000 -0.000 1.251) 1.251 1.353 ( 0.000 -0.000 1.911) 1.911 1.942 ( 0.000 -0.000 9.442) 9.442 2.141 ( 0.000 -0.000 0.713) 0.713 2.284 ( -0.000 0.000 -6.576) 6.576 2.641 ( 0.000 -0.000 0.796) 0.796 2.872 ( 0.000 -0.000 0.297) 0.297 3.101 ( 0.000 -0.000 1.420) 1.420 3.149 ( 0.000 -0.000 5.060) 5.060 3.206 ( -0.000 0.000 -2.511) 2.511 3.712 ( 0.000 -0.000 0.723) 0.723 7.649 ( 0.000 -0.000 0.073) 0.073 7.742 ( -0.000 0.000 -0.391) 0.391 9.797 ( -0.000 0.000 -0.613) 0.613 10.514 ( 0.000 -0.000 2.423) 2.423 ======================= Grid point 100 (88/150) ======================= q-point: (-0.24 0.24 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 248 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( 12.896 -2.599 0.000) 13.156 1.203 ( 10.889 12.006 0.000) 16.209 1.422 ( -6.929 -2.225 -0.000) 7.278 1.583 ( 1.884 1.386 0.000) 2.339 1.764 ( 6.436 0.153 0.000) 6.438 1.933 ( 9.338 -2.025 0.000) 9.555 2.287 ( 2.334 -0.205 0.000) 2.343 2.529 ( 1.520 3.787 0.000) 4.080 2.787 ( -7.477 6.748 0.000) 10.071 2.818 ( -6.532 7.361 0.000) 9.841 2.927 ( 11.415 -5.845 0.000) 12.824 3.300 ( 1.127 -4.074 -0.000) 4.227 3.695 ( 0.839 -34.327 -0.000) 34.337 3.951 ( -1.045 -25.714 -0.000) 25.735 8.542 ( 16.490 -3.337 0.000) 16.824 8.675 ( -5.683 -3.175 -0.000) 6.509 9.218 ( -4.825 -2.380 -0.000) 5.380 9.322 ( -8.652 -2.873 -0.000) 9.116 ======================= Grid point 101 (89/150) ======================= q-point: (-0.35 -0.40 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( -4.757 -3.951 -4.466) 7.628 1.052 ( -2.545 -1.429 6.022) 6.692 1.465 ( -8.974 3.446 -3.675) 10.292 1.600 ( -3.832 -1.505 -0.052) 4.117 1.808 ( 0.035 3.053 -2.637) 4.034 1.967 ( 0.126 -1.877 -0.529) 1.954 2.105 ( -2.069 2.281 -0.302) 3.094 2.431 ( -2.290 2.985 5.842) 6.949 2.610 ( 0.275 -4.493 -1.323) 4.692 2.764 ( 5.139 12.822 -0.346) 13.818 3.038 ( -8.042 -8.837 -2.622) 12.233 3.340 ( -3.181 -6.684 2.174) 7.716 4.353 ( -0.168 -31.311 1.068) 31.330 4.602 ( 6.127 -38.103 0.379) 38.595 8.238 ( -15.067 -6.699 0.966) 16.517 8.408 ( -6.196 -2.718 5.276) 8.580 9.646 ( 5.207 -4.034 -2.183) 6.939 9.668 ( 8.162 0.520 -3.939) 9.077 ======================= Grid point 104 (90/150) ======================= q-point: ( 0.31 -0.31 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.001 ( -6.593 3.277 -0.000) 7.362 1.222 ( 8.558 14.505 0.000) 16.842 1.535 ( 2.471 -2.178 -0.000) 3.293 1.675 ( 1.741 -4.775 -0.000) 5.082 1.784 ( 2.829 0.280 0.000) 2.843 2.025 ( 4.408 11.559 0.000) 12.371 2.051 ( -4.253 1.499 -0.000) 4.510 2.172 ( 6.246 -13.241 -0.000) 14.640 2.601 ( -0.516 -7.643 -0.000) 7.660 2.674 ( -1.111 3.022 0.000) 3.220 3.016 ( -11.218 8.921 0.000) 14.333 3.390 ( -6.248 -4.382 -0.000) 7.631 5.658 ( 9.128 14.868 0.000) 17.447 5.705 ( 18.569 -0.372 0.000) 18.572 8.183 ( -14.697 2.826 -0.000) 14.966 8.529 ( -23.755 -12.191 -0.000) 26.701 9.246 ( -1.001 12.751 0.000) 12.790 9.853 ( 5.933 1.578 0.000) 6.139 ======================= Grid point 108 (91/150) ======================= q-point: (-0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( 14.591 0.000 0.000) 14.591 1.153 ( 13.803 0.000 0.000) 13.803 1.394 ( 16.996 0.000 0.000) 16.996 1.534 ( -5.860 -0.000 -0.000) 5.860 1.600 ( 2.365 0.000 0.000) 2.365 1.677 ( 12.823 0.000 0.000) 12.823 2.235 ( 2.953 0.000 0.000) 2.953 2.594 ( -1.109 -0.000 -0.000) 1.109 2.685 ( 10.559 0.000 0.000) 10.559 2.891 ( -2.348 -0.000 -0.000) 2.348 3.033 ( -5.733 -0.000 -0.000) 5.733 3.197 ( 2.475 0.000 0.000) 2.475 3.328 ( 3.830 0.000 0.000) 3.830 3.631 ( -2.255 -0.000 -0.000) 2.255 8.179 ( 14.762 0.000 0.000) 14.762 8.789 ( -6.013 -0.000 -0.000) 6.013 9.309 ( -5.612 -0.000 -0.000) 5.612 9.487 ( -10.266 -0.000 -0.000) 10.266 ======================= Grid point 109 (92/150) ======================= q-point: (-0.25 -0.50 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( -9.957 -1.807 1.772) 10.273 1.229 ( -7.036 7.155 2.050) 10.243 1.552 ( -2.321 -4.290 -2.046) 5.290 1.744 ( 2.374 0.178 -1.111) 2.627 1.897 ( -6.095 8.112 -5.095) 11.354 2.074 ( -8.623 4.336 -0.040) 9.652 2.175 ( 0.520 3.125 0.842) 3.278 2.459 ( 2.132 -3.768 0.232) 4.336 2.576 ( -3.244 1.700 5.692) 6.768 2.876 ( 7.959 8.354 -0.886) 11.573 3.024 ( -7.840 -6.889 -3.491) 11.005 3.236 ( -2.394 -4.347 2.576) 5.591 3.746 ( -0.800 -29.289 -2.684) 29.423 3.863 ( -0.215 -27.323 2.821) 27.469 8.390 ( -6.732 -2.602 2.755) 7.725 8.444 ( -9.698 -4.391 4.349) 11.500 9.425 ( 8.669 -4.713 -2.544) 10.191 9.473 ( 8.975 -0.872 -3.910) 9.828 ======================= Grid point 110 (93/150) ======================= q-point: (-0.36 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.855 ( -0.000 -5.715 -8.045) 9.868 0.990 ( -0.000 -14.305 -6.074) 15.541 1.166 ( -0.000 -16.286 -0.840) 16.308 1.517 ( -0.000 -10.703 2.381) 10.965 1.619 ( -0.000 -13.800 2.099) 13.958 1.633 ( -0.000 2.044 -3.626) 4.163 2.036 ( 0.000 4.279 1.119) 4.423 2.265 ( -0.000 -2.215 -2.522) 3.356 2.654 ( 0.000 1.132 2.444) 2.694 2.764 ( 0.000 5.088 0.321) 5.098 2.958 ( 0.000 2.253 1.846) 2.913 3.320 ( 0.000 0.304 1.766) 1.792 4.446 ( -0.000 -37.298 2.898) 37.410 5.526 ( 0.000 -45.347 28.808) 53.724 7.664 ( 0.000 -0.705 0.209) 0.735 7.768 ( -0.000 -0.673 -0.488) 0.831 9.815 ( -0.000 5.864 -1.612) 6.081 9.924 ( -0.000 7.579 -13.701) 15.657 ======================= Grid point 112 (94/150) ======================= q-point: ( 0.41 -0.41 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( -2.088 -3.570 -0.000) 4.136 1.127 ( 11.205 -3.159 0.000) 11.642 1.504 ( 1.839 6.527 0.000) 6.781 1.574 ( 1.798 -8.886 -0.000) 9.066 1.610 ( 0.863 -0.257 0.000) 0.900 2.034 ( -0.055 1.738 0.000) 1.739 2.109 ( 1.379 4.123 0.000) 4.348 2.209 ( 1.260 9.260 0.000) 9.345 2.444 ( 1.187 -6.312 -0.000) 6.423 2.709 ( -0.125 -0.030 -0.000) 0.129 3.359 ( -8.731 3.762 -0.000) 9.507 3.426 ( -8.204 -6.493 -0.000) 10.462 5.350 ( 5.546 -13.038 -0.000) 14.169 5.559 ( 7.972 -6.372 -0.000) 10.206 8.429 ( -8.129 -1.280 -0.000) 8.229 8.689 ( -19.190 -13.171 -0.000) 23.275 9.560 ( -3.341 10.431 0.000) 10.953 9.732 ( 7.476 -0.330 0.000) 7.483 ======================= Grid point 114 (95/150) ======================= q-point: ( 0.19 0.31 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( 2.414 -8.060 0.600) 8.435 1.175 ( -0.671 -0.209 -2.528) 2.624 1.535 ( -0.999 -7.524 0.662) 7.619 1.611 ( 2.416 0.252 0.982) 2.620 1.666 ( 0.238 -4.290 -0.399) 4.315 1.956 ( 1.114 -0.732 -0.346) 1.377 2.057 ( -5.175 -11.578 1.698) 12.795 2.234 ( 0.890 2.164 0.262) 2.355 2.545 ( -0.634 -5.310 -1.532) 5.563 2.676 ( 0.086 3.404 0.189) 3.410 3.431 ( 3.226 6.375 0.786) 7.188 3.630 ( 1.278 5.727 -0.540) 5.893 4.968 ( 0.483 23.761 -0.754) 23.778 5.074 ( -1.282 23.162 0.231) 23.199 8.591 ( 0.706 1.694 -1.258) 2.225 9.196 ( 13.303 9.008 -4.109) 16.583 9.369 ( -3.375 4.071 2.134) 5.703 9.472 ( -7.194 7.732 3.217) 11.040 ======================= Grid point 117 (96/150) ======================= q-point: (-0.15 -0.60 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( -9.730 -0.000 3.554) 10.359 1.463 ( -3.735 -0.000 0.338) 3.751 1.465 ( 3.920 0.000 -5.201) 6.513 1.674 ( 2.523 -0.000 3.697) 4.476 2.114 ( -0.220 -0.000 0.053) 0.226 2.142 ( 1.238 0.000 -2.351) 2.657 2.228 ( 1.166 0.000 -2.800) 3.033 2.468 ( -9.431 -0.000 3.326) 10.000 2.670 ( -3.511 -0.000 2.774) 4.475 2.773 ( 7.161 0.000 -0.715) 7.197 3.149 ( -6.157 0.000 -3.800) 7.235 3.322 ( 1.130 -0.000 2.187) 2.461 3.367 ( 1.747 0.000 -1.223) 2.132 3.500 ( -1.232 -0.000 1.020) 1.599 8.424 ( -3.037 -0.000 3.485) 4.623 8.662 ( -14.975 -0.000 3.168) 15.306 9.137 ( 14.269 0.000 -3.239) 14.632 9.329 ( 4.969 0.000 -2.949) 5.778 ======================= Grid point 118 (97/150) ======================= q-point: (-0.26 -0.24 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( 5.452 -7.747 -10.372) 14.047 0.787 ( -6.624 -7.901 -7.683) 12.859 1.117 ( -11.778 -8.117 -3.868) 14.818 1.260 ( -0.930 -3.238 3.449) 4.821 1.557 ( -11.530 -11.014 -1.265) 15.996 1.690 ( 0.910 3.492 -4.084) 5.449 2.113 ( -1.048 2.219 0.548) 2.515 2.289 ( -3.001 2.496 -3.111) 4.992 2.631 ( 2.122 -0.601 2.513) 3.344 2.881 ( -2.924 2.399 0.034) 3.782 2.993 ( -0.400 2.618 6.633) 7.142 3.236 ( 1.631 -7.538 0.792) 7.753 3.843 ( 0.829 -20.431 3.402) 20.729 4.124 ( 14.031 -61.853 13.245) 64.792 7.763 ( -6.673 -0.689 1.998) 6.999 7.955 ( -19.441 -0.942 5.097) 20.120 9.776 ( 4.484 -1.271 -0.615) 4.701 10.102 ( 12.120 13.289 -7.991) 19.681 ======================= Grid point 120 (98/150) ======================= q-point: (-0.48 -0.52 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( 2.113 2.941 0.000) 3.621 1.036 ( -4.207 -3.257 -0.000) 5.320 1.584 ( -6.649 3.353 -0.000) 7.447 1.592 ( 2.630 3.795 0.000) 4.617 1.624 ( 2.336 6.588 0.000) 6.990 2.001 ( 2.925 -4.264 -0.000) 5.171 2.150 ( -0.257 1.145 0.000) 1.173 2.353 ( 6.070 11.878 0.000) 13.339 2.399 ( -2.662 2.004 0.000) 3.331 2.680 ( -0.056 -2.932 -0.000) 2.932 3.441 ( -7.921 -8.024 -0.000) 11.275 3.484 ( -3.558 -3.507 -0.000) 4.996 4.928 ( -0.705 -24.438 -0.000) 24.449 5.129 ( 4.042 -23.793 -0.000) 24.134 8.484 ( -3.233 -3.204 -0.000) 4.551 8.783 ( -17.411 -12.662 -0.000) 21.528 9.562 ( 7.428 -1.564 0.000) 7.591 9.663 ( 3.170 -1.837 0.000) 3.664 ======================= Grid point 122 (99/150) ======================= q-point: (-0.60 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( 0.000 0.899 4.618) 4.704 1.501 ( -0.000 -5.089 -1.031) 5.192 1.572 ( -0.000 0.517 -6.752) 6.772 1.768 ( -0.000 -4.205 0.084) 4.206 1.790 ( 0.000 4.164 0.532) 4.198 1.877 ( 0.000 -4.421 1.438) 4.648 2.196 ( -0.000 -13.826 0.317) 13.830 2.239 ( 0.000 -5.202 4.152) 6.656 2.448 ( 0.000 10.485 -0.014) 10.485 2.677 ( -0.000 2.752 -1.322) 3.053 2.899 ( -0.000 5.801 -4.463) 7.320 3.163 ( 0.000 -2.560 3.819) 4.598 5.817 ( -0.000 -21.520 -6.390) 22.448 6.263 ( 0.000 -8.805 8.591) 12.301 7.686 ( -0.000 -0.399 0.078) 0.407 7.792 ( -0.000 -0.009 -0.108) 0.108 9.491 ( 0.000 10.311 0.244) 10.314 10.000 ( -0.000 1.210 -3.075) 3.304 ======================= Grid point 123 (100/150) ======================= q-point: ( 0.29 0.21 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.891 ( -5.484 1.302 0.658) 5.674 1.224 ( -2.324 1.338 -2.224) 3.484 1.446 ( -1.712 -3.371 0.509) 3.815 1.581 ( -0.776 -2.128 -1.145) 2.538 1.618 ( 1.557 5.681 -0.408) 5.905 1.846 ( -3.141 -10.556 2.458) 11.285 2.089 ( -2.898 1.293 1.131) 3.369 2.244 ( 2.348 1.773 0.653) 3.014 2.473 ( -1.755 -3.335 -2.248) 4.388 2.718 ( 0.112 1.083 0.162) 1.101 3.427 ( 6.671 3.082 1.008) 7.418 3.630 ( 5.537 1.000 -0.737) 5.675 5.299 ( -0.616 8.878 -0.863) 8.941 5.448 ( -4.348 8.082 0.350) 9.184 8.568 ( 4.197 0.466 -0.841) 4.306 9.098 ( 12.991 5.545 -3.144) 14.471 9.498 ( 0.852 3.870 3.673) 5.403 9.612 ( -3.772 -2.056 0.413) 4.316 ======================= Grid point 127 (101/150) ======================= q-point: (-0.16 -0.34 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( -6.452 0.000 -1.899) 6.725 0.896 ( -14.153 -0.000 -2.407) 14.356 1.239 ( -10.131 -0.000 0.713) 10.156 1.454 ( -12.806 -0.000 -0.566) 12.819 1.597 ( -6.704 0.000 -12.159) 13.884 1.718 ( -1.560 0.000 -1.992) 2.530 2.163 ( -2.282 -0.000 -0.270) 2.298 2.451 ( -5.409 -0.000 1.767) 5.690 2.579 ( 2.045 -0.000 1.782) 2.712 2.903 ( 2.050 -0.000 4.742) 5.166 3.063 ( 1.576 -0.000 0.755) 1.748 3.143 ( -6.930 -0.000 3.475) 7.752 3.264 ( -0.751 0.000 -3.109) 3.198 3.641 ( 2.357 -0.000 1.553) 2.823 7.914 ( -9.863 -0.000 1.186) 9.934 8.300 ( -14.170 -0.000 9.936) 17.306 9.635 ( 7.601 0.000 -1.389) 7.727 9.909 ( 17.302 0.000 -5.703) 18.217 ======================= Grid point 129 (102/150) ======================= q-point: (-0.38 0.38 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( -8.071 -1.620 -0.000) 8.232 1.133 ( -2.757 10.307 0.000) 10.669 1.609 ( 1.090 1.722 0.000) 2.038 1.697 ( 6.017 -3.832 -0.000) 7.134 1.728 ( 3.589 9.740 0.000) 10.380 2.045 ( -10.752 12.190 0.000) 16.255 2.158 ( 1.172 0.101 0.000) 1.176 2.433 ( 8.195 9.166 0.000) 12.295 2.553 ( -5.101 3.812 0.000) 6.368 2.604 ( 1.143 -2.726 -0.000) 2.956 3.369 ( 1.653 -9.033 -0.000) 9.183 3.400 ( -5.453 -9.509 -0.000) 10.962 4.385 ( -1.064 -31.352 -0.000) 31.370 4.499 ( 0.028 -32.618 -0.000) 32.618 8.473 ( -3.648 -3.506 -0.000) 5.059 8.876 ( -16.206 -10.851 -0.000) 19.503 9.382 ( 12.554 -8.756 -0.000) 15.306 9.396 ( 5.829 -1.570 0.000) 6.036 ======================= Grid point 130 (103/150) ======================= q-point: (-0.50 -0.25 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( -1.644 -2.269 2.271) 3.607 1.230 ( 6.559 -13.320 -3.067) 15.161 1.530 ( -3.344 -6.039 -2.762) 7.435 1.557 ( 9.027 -13.466 2.295) 16.373 1.722 ( -0.089 2.738 -4.178) 4.996 1.939 ( -2.835 3.641 0.201) 4.619 1.995 ( -4.640 -8.419 -0.005) 9.613 2.265 ( -4.644 -0.833 6.520) 8.048 2.613 ( 1.508 8.247 -0.270) 8.388 2.703 ( -0.461 -0.114 -3.752) 3.782 2.963 ( -2.760 -3.456 -1.584) 4.698 3.226 ( -2.582 4.047 3.732) 6.081 5.132 ( 4.859 -35.009 0.120) 35.345 5.767 ( 14.601 -25.832 5.139) 30.114 7.801 ( -11.274 -3.387 1.372) 11.851 7.947 ( -14.520 -0.349 0.749) 14.543 9.680 ( 0.870 7.758 -0.822) 7.850 9.976 ( 5.076 1.401 -5.560) 7.657 ======================= Grid point 133 (104/150) ======================= q-point: ( 0.17 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( 0.000 9.203 0.000) 9.203 1.177 ( 0.000 14.706 0.000) 14.706 1.481 ( 0.000 11.810 0.000) 11.810 1.648 ( 0.000 6.810 0.000) 6.810 1.790 ( 0.000 2.596 0.000) 2.596 1.930 ( 0.000 9.819 0.000) 9.819 1.968 ( -0.000 -1.676 -0.000) 1.676 2.289 ( 0.000 10.983 0.000) 10.983 2.639 ( -0.000 -8.055 -0.000) 8.055 2.711 ( -0.000 -12.801 -0.000) 12.801 2.783 ( 0.000 0.464 0.000) 0.464 3.350 ( -0.000 -3.021 -0.000) 3.021 5.297 ( 0.000 38.270 0.000) 38.270 6.806 ( -0.000 -12.439 -0.000) 12.439 7.684 ( 0.000 0.550 0.000) 0.550 7.772 ( 0.000 0.817 0.000) 0.817 9.072 ( 0.000 5.901 0.000) 5.901 9.936 ( 0.000 2.899 0.000) 2.899 ======================= Grid point 137 (105/150) ======================= q-point: (-0.28 0.28 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( -8.063 -1.278 -0.000) 8.164 1.344 ( 3.125 9.959 0.000) 10.438 1.437 ( 10.791 -3.482 0.000) 11.339 1.604 ( 0.581 -0.604 -0.000) 0.838 1.864 ( 4.244 8.242 0.000) 9.270 2.089 ( 5.727 -0.213 0.000) 5.731 2.346 ( 3.489 -4.885 -0.000) 6.003 2.574 ( -12.499 11.847 0.000) 17.221 2.585 ( 4.763 5.812 0.000) 7.514 2.719 ( -5.003 2.539 -0.000) 5.610 3.114 ( 7.080 -5.235 -0.000) 8.805 3.297 ( -1.740 -4.879 -0.000) 5.180 3.732 ( 2.512 -30.434 -0.000) 30.537 3.912 ( -2.759 -26.957 -0.000) 27.097 8.518 ( -6.637 -1.830 -0.000) 6.885 8.915 ( 17.557 -6.023 0.000) 18.561 8.997 ( -14.649 -6.732 -0.000) 16.122 9.288 ( 2.369 -0.656 0.000) 2.458 ======================= Grid point 138 (106/150) ======================= q-point: (-0.40 -0.35 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( 3.537 -9.292 -5.966) 11.595 1.018 ( -1.273 -5.582 4.383) 7.210 1.308 ( -5.363 -1.558 -0.209) 5.589 1.501 ( -6.742 -7.034 -0.157) 9.745 1.794 ( -0.917 2.573 -6.365) 6.926 1.940 ( -3.684 -5.094 -0.999) 6.366 2.063 ( -2.074 4.017 0.130) 4.523 2.359 ( -4.836 0.654 7.052) 8.575 2.616 ( 0.649 -3.584 -3.949) 5.372 2.823 ( 0.574 10.018 -0.486) 10.046 2.922 ( -3.470 -5.780 1.487) 6.903 3.292 ( -1.314 -2.859 1.576) 3.519 4.362 ( 0.992 -33.698 1.567) 33.749 4.776 ( 11.636 -42.382 1.770) 43.986 7.958 ( -12.783 -4.250 1.324) 13.536 8.223 ( -12.986 -1.440 3.641) 13.563 9.716 ( 3.266 -0.667 0.079) 3.334 9.864 ( 10.326 2.755 -5.858) 12.187 ======================= Grid point 141 (107/150) ======================= q-point: ( 0.27 -0.27 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 248 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( -4.231 5.100 0.000) 6.626 1.370 ( 5.885 13.519 0.000) 14.745 1.581 ( 2.119 0.949 0.000) 2.322 1.717 ( 2.885 -4.502 -0.000) 5.347 1.828 ( 1.531 1.940 0.000) 2.472 1.930 ( -6.124 1.100 -0.000) 6.222 2.143 ( 5.519 12.343 0.000) 13.521 2.304 ( 7.075 -14.437 -0.000) 16.077 2.554 ( -4.248 -9.554 -0.000) 10.455 2.613 ( -5.488 7.793 0.000) 9.531 2.848 ( -4.755 6.029 0.000) 7.678 3.291 ( -3.548 -5.729 -0.000) 6.739 5.838 ( 8.069 19.400 0.000) 21.011 6.149 ( 24.549 -10.547 0.000) 26.718 7.911 ( -11.561 2.041 -0.000) 11.740 8.022 ( -26.057 -8.191 -0.000) 27.314 9.239 ( 0.014 11.210 0.000) 11.210 9.951 ( 3.651 2.146 0.000) 4.236 ======================= Grid point 145 (108/150) ======================= q-point: (-0.18 0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( 13.523 0.000 0.000) 13.523 1.373 ( 8.426 0.000 0.000) 8.426 1.403 ( -7.475 -0.000 -0.000) 7.475 1.575 ( 1.103 0.000 0.000) 1.103 1.738 ( 12.303 0.000 0.000) 12.303 1.925 ( 11.761 0.000 0.000) 11.761 2.260 ( -0.377 -0.000 -0.000) 0.377 2.590 ( 1.100 0.000 0.000) 1.100 2.828 ( -3.870 -0.000 -0.000) 3.870 2.891 ( -8.814 -0.000 -0.000) 8.814 2.926 ( 12.864 0.000 0.000) 12.864 3.252 ( 3.026 0.000 0.000) 3.026 3.374 ( 0.456 0.000 0.000) 0.456 3.587 ( -2.298 -0.000 -0.000) 2.298 8.502 ( 17.607 0.000 0.000) 17.607 8.650 ( -7.734 -0.000 -0.000) 7.734 9.185 ( -9.698 -0.000 -0.000) 9.698 9.300 ( -5.652 -0.000 -0.000) 5.652 ======================= Grid point 146 (109/150) ======================= q-point: (-0.29 -0.46 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( -7.625 -2.097 -0.631) 7.933 1.076 ( -7.957 3.918 3.078) 9.389 1.463 ( -6.874 -6.171 -1.139) 9.308 1.638 ( -12.587 7.558 -1.112) 14.724 1.822 ( -0.217 -0.587 -5.389) 5.425 1.966 ( -3.657 0.390 -3.573) 5.128 2.175 ( -1.033 3.503 0.355) 3.669 2.478 ( -3.653 1.814 6.466) 7.645 2.518 ( 0.493 -3.481 -0.668) 3.579 2.877 ( -5.474 -5.574 -0.178) 7.814 3.010 ( 4.448 8.450 -0.519) 9.563 3.182 ( -2.642 -6.148 1.959) 6.973 3.741 ( 0.583 -30.509 -2.357) 30.606 3.860 ( 0.135 -28.440 3.035) 28.602 8.140 ( -13.203 -3.034 1.381) 13.617 8.364 ( -4.852 -1.642 4.902) 7.090 9.564 ( 6.193 -3.424 -2.195) 7.409 9.679 ( 11.717 0.524 -3.161) 12.147 ======================= Grid point 149 (110/150) ======================= q-point: ( 0.37 -0.37 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 248 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.034 ( -4.159 -0.051 -0.000) 4.159 1.343 ( 10.277 -7.914 -0.000) 12.971 1.536 ( 1.833 8.610 0.000) 8.802 1.629 ( 1.013 0.338 0.000) 1.068 1.657 ( 6.269 -12.285 -0.000) 13.792 2.039 ( 0.753 -0.434 0.000) 0.870 2.048 ( -5.314 -1.477 -0.000) 5.515 2.298 ( 5.512 14.304 0.000) 15.329 2.438 ( -2.171 -8.240 -0.000) 8.521 2.712 ( 0.277 1.058 0.000) 1.094 3.176 ( -9.335 6.537 0.000) 11.396 3.266 ( -7.534 -7.675 -0.000) 10.755 5.522 ( 11.743 -17.541 -0.000) 21.109 5.758 ( 12.070 -5.096 0.000) 13.102 8.215 ( -13.417 0.514 -0.000) 13.427 8.282 ( -21.605 -11.879 -0.000) 24.655 9.506 ( -1.904 11.677 0.000) 11.832 9.877 ( 6.918 0.857 0.000) 6.971 ======================= Grid point 154 (111/150) ======================= q-point: (-0.19 -0.56 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.892 ( -10.145 -0.000 3.431) 10.709 1.341 ( -8.214 -0.000 0.545) 8.232 1.469 ( -3.152 -0.000 -0.604) 3.210 1.743 ( 3.763 0.000 -1.036) 3.903 2.029 ( -4.516 0.000 -6.223) 7.689 2.083 ( -13.985 0.000 -3.840) 14.502 2.209 ( 1.988 0.000 0.259) 2.005 2.418 ( 2.795 -0.000 3.946) 4.835 2.602 ( -3.656 -0.000 6.398) 7.369 2.909 ( 6.119 0.000 -0.295) 6.126 2.973 ( -9.854 0.000 -2.697) 10.217 3.319 ( -2.215 -0.000 1.527) 2.690 3.377 ( -0.829 0.000 -3.379) 3.479 3.502 ( 1.596 -0.000 2.798) 3.221 8.359 ( -10.067 -0.000 2.427) 10.355 8.403 ( -5.172 -0.000 4.755) 7.025 9.374 ( 9.504 0.000 -2.425) 9.808 9.465 ( 9.128 0.000 -3.980) 9.958 ======================= Grid point 155 (112/150) ======================= q-point: (-0.31 -0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 222 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.666 ( -0.000 -14.083 -7.919) 16.157 0.709 ( -0.000 -12.472 -10.075) 16.033 0.947 ( -0.000 -2.654 -9.934) 10.282 1.301 ( 0.000 -9.983 3.272) 10.506 1.387 ( 0.000 -8.522 3.289) 9.134 1.706 ( -0.000 5.527 -4.158) 6.916 2.102 ( 0.000 2.168 1.050) 2.409 2.261 ( -0.000 2.551 -4.552) 5.218 2.655 ( 0.000 -0.938 2.535) 2.703 2.840 ( 0.000 2.496 0.389) 2.526 2.994 ( 0.000 1.312 7.250) 7.368 3.253 ( -0.000 -7.663 0.716) 7.696 3.849 ( -0.000 -18.813 2.823) 19.024 4.309 ( 0.000 -72.829 25.938) 77.311 7.652 ( 0.000 -0.449 0.135) 0.469 7.756 ( -0.000 -0.442 -0.533) 0.693 9.822 ( -0.000 -0.762 -0.569) 0.951 10.237 ( -0.000 17.532 -6.656) 18.753 ======================= Grid point 157 (113/150) ======================= q-point: (-0.53 -0.47 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 248 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.991 ( -0.441 -6.561 -0.000) 6.576 1.020 ( 4.684 -5.126 -0.000) 6.944 1.461 ( -5.325 -1.794 -0.000) 5.619 1.622 ( 0.567 0.845 0.000) 1.018 1.679 ( 2.833 9.050 0.000) 9.483 2.038 ( 0.852 -2.242 -0.000) 2.398 2.106 ( -3.616 -1.016 -0.000) 3.756 2.357 ( -2.061 -1.660 -0.000) 2.646 2.481 ( 6.137 14.646 0.000) 15.879 2.687 ( 0.952 -2.142 -0.000) 2.344 3.266 ( -9.441 -9.202 -0.000) 13.184 3.387 ( -5.877 -1.026 -0.000) 5.966 4.943 ( 2.402 -26.479 -0.000) 26.588 5.246 ( 8.100 -24.566 -0.000) 25.867 8.396 ( -6.412 -1.918 -0.000) 6.693 8.427 ( -18.473 -11.996 -0.000) 22.026 9.685 ( -0.289 2.012 0.000) 2.033 9.722 ( 8.683 -0.611 0.000) 8.704 ======================= Grid point 160 (114/150) ======================= q-point: ( 0.24 0.26 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 397 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( -2.222 -3.647 0.245) 4.278 1.189 ( -0.982 0.957 -1.282) 1.877 1.422 ( -0.699 -3.235 0.259) 3.320 1.555 ( -1.154 -3.746 -0.206) 3.925 1.652 ( 1.233 3.573 -0.246) 3.788 1.815 ( -0.409 -8.643 1.106) 8.723 2.042 ( -1.427 3.201 0.588) 3.553 2.277 ( 0.852 1.786 0.173) 1.986 2.442 ( -0.968 -3.981 -0.933) 4.202 2.724 ( 0.236 1.205 0.068) 1.230 3.518 ( 2.429 2.211 0.307) 3.299 3.705 ( 1.970 1.823 -0.222) 2.693 5.299 ( 0.278 8.517 -0.334) 8.528 5.395 ( -1.257 8.212 0.129) 8.309 8.615 ( 0.989 0.637 -0.425) 1.251 9.297 ( 6.573 1.710 -1.106) 6.881 9.479 ( -2.211 4.804 -0.299) 5.297 9.572 ( -0.625 1.980 1.837) 2.772 ======================= Grid point 164 (115/150) ======================= q-point: (-0.20 -0.30 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 225 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.539 ( 0.580 0.000 -10.606) 10.622 0.620 ( -12.825 0.000 -6.872) 14.550 1.047 ( -8.413 0.000 -7.980) 11.596 1.251 ( -7.377 -0.000 1.424) 7.513 1.411 ( -9.899 -0.000 -1.931) 10.085 1.753 ( 4.264 0.000 -2.264) 4.828 2.136 ( -0.904 -0.000 0.242) 0.936 2.386 ( -1.354 0.000 -1.208) 1.814 2.611 ( 1.086 -0.000 1.360) 1.740 2.913 ( -2.053 -0.000 2.574) 3.293 3.029 ( -3.341 -0.000 7.487) 8.199 3.080 ( 0.384 -0.000 0.576) 0.692 3.254 ( -0.281 0.000 -2.474) 2.490 3.679 ( 1.426 -0.000 1.239) 1.889 7.756 ( -6.382 -0.000 1.966) 6.678 7.944 ( -19.171 -0.000 5.173) 19.857 9.763 ( 4.974 0.000 -1.133) 5.102 10.260 ( 16.750 0.000 -1.657) 16.832 ======================= Grid point 166 (116/150) ======================= q-point: (-0.43 -0.57 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 248 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.974 ( -7.526 -3.345 -0.000) 8.236 1.051 ( -4.833 6.703 0.000) 8.264 1.624 ( 0.243 0.001 0.000) 0.243 1.699 ( -7.606 6.402 0.000) 9.941 1.800 ( 3.095 9.020 0.000) 9.536 1.926 ( 0.388 -0.950 -0.000) 1.027 2.154 ( -1.298 0.622 -0.000) 1.439 2.455 ( -4.781 2.918 -0.000) 5.601 2.572 ( 4.375 -0.459 0.000) 4.399 2.652 ( 4.955 9.284 0.000) 10.524 3.256 ( -8.918 -10.009 -0.000) 13.406 3.363 ( -1.808 -8.276 -0.000) 8.471 4.363 ( -1.180 -29.996 -0.000) 30.019 4.519 ( 2.229 -35.317 -0.000) 35.387 8.418 ( -2.319 -3.210 -0.000) 3.960 8.550 ( -16.674 -9.894 -0.000) 19.389 9.532 ( 8.062 -1.292 0.000) 8.165 9.572 ( 6.790 -6.247 -0.000) 9.226 ======================= Grid point 168 (117/150) ======================= q-point: (-0.54 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( 0.000 -1.921 2.702) 3.315 1.325 ( -0.000 -10.767 -2.629) 11.083 1.473 ( -0.000 -11.940 -2.093) 12.122 1.700 ( -0.000 -11.249 1.204) 11.313 1.720 ( -0.000 1.653 -6.386) 6.597 1.894 ( -0.000 -13.974 0.746) 13.993 1.911 ( 0.000 4.338 1.018) 4.456 2.217 ( 0.000 1.465 6.387) 6.552 2.631 ( 0.000 7.705 0.132) 7.706 2.694 ( -0.000 -0.898 -4.229) 4.323 2.937 ( -0.000 -1.686 -1.119) 2.024 3.202 ( 0.000 5.351 3.908) 6.626 5.186 ( -0.000 -37.730 -0.198) 37.731 5.937 ( 0.000 -25.980 8.153) 27.230 7.675 ( -0.000 -0.684 0.148) 0.700 7.787 ( -0.000 -0.437 -0.252) 0.504 9.690 ( 0.000 8.487 -0.538) 8.504 10.029 ( -0.000 2.254 -5.961) 6.373 ======================= Grid point 175 (118/150) ======================= q-point: (-0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 248 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.085 ( -9.374 -2.536 -0.000) 9.711 1.331 ( -4.041 8.976 0.000) 9.844 1.604 ( -0.657 -2.407 -0.000) 2.495 1.629 ( 8.433 -2.226 0.000) 8.722 1.940 ( 3.188 10.863 0.000) 11.321 2.159 ( 1.992 0.356 0.000) 2.024 2.309 ( -14.230 11.503 0.000) 18.298 2.410 ( 2.955 -7.791 -0.000) 8.332 2.615 ( -5.478 2.330 -0.000) 5.953 2.719 ( 8.312 8.246 0.000) 11.708 3.201 ( 1.887 -4.509 -0.000) 4.888 3.222 ( -5.947 -6.201 -0.000) 8.592 3.779 ( 1.904 -26.994 -0.000) 27.061 3.853 ( -2.890 -28.874 -0.000) 29.018 8.412 ( -3.901 -2.365 -0.000) 4.561 8.696 ( -15.460 -6.420 -0.000) 16.740 9.229 ( 13.893 -5.758 0.000) 15.039 9.371 ( 5.815 -0.879 0.000) 5.881 ======================= Grid point 176 (119/150) ======================= q-point: (-0.44 -0.31 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( 6.814 -7.954 -2.767) 10.833 0.984 ( -0.530 -8.234 -2.004) 8.491 1.309 ( 4.449 -10.032 2.617) 11.282 1.341 ( -7.926 -11.462 0.553) 13.947 1.763 ( -6.332 -6.086 -3.404) 9.419 1.813 ( -4.922 -1.115 -5.843) 7.721 2.030 ( -1.231 4.437 0.500) 4.632 2.278 ( -2.642 1.204 4.490) 5.347 2.638 ( 1.401 -2.255 -3.387) 4.303 2.794 ( -2.684 6.304 -0.102) 6.852 2.889 ( -0.493 -3.617 4.694) 5.947 3.288 ( 0.471 1.151 1.002) 1.598 4.386 ( 1.178 -36.582 1.648) 36.638 5.033 ( 12.824 -46.728 6.189) 48.850 7.751 ( -8.024 -1.726 1.428) 8.331 7.933 ( -14.258 -1.001 0.793) 14.315 9.777 ( 2.619 1.961 0.657) 3.337 10.045 ( 7.312 5.774 -6.295) 11.244 ======================= Grid point 179 (120/150) ======================= q-point: ( 0.22 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( 0.000 5.756 0.000) 5.756 1.431 ( 0.000 10.048 0.000) 10.048 1.605 ( 0.000 3.339 0.000) 3.339 1.781 ( 0.000 3.667 0.000) 3.667 1.831 ( -0.000 -6.121 -0.000) 6.121 1.843 ( 0.000 2.389 0.000) 2.389 2.213 ( 0.000 12.828 0.000) 12.828 2.439 ( -0.000 -13.780 -0.000) 13.780 2.446 ( -0.000 -11.083 -0.000) 11.083 2.530 ( 0.000 11.371 0.000) 11.371 2.811 ( 0.000 3.501 0.000) 3.501 3.256 ( -0.000 -6.172 -0.000) 6.172 5.927 ( 0.000 22.058 0.000) 22.058 6.469 ( -0.000 -21.547 -0.000) 21.547 7.690 ( 0.000 0.044 0.000) 0.044 7.786 ( 0.000 0.552 0.000) 0.552 9.240 ( 0.000 10.798 0.000) 10.798 9.988 ( 0.000 2.348 0.000) 2.348 ======================= Grid point 183 (121/150) ======================= q-point: (-0.23 0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( -8.906 -0.000 -0.000) 8.906 1.405 ( 11.613 0.000 0.000) 11.613 1.479 ( 2.188 0.000 0.000) 2.188 1.570 ( -0.916 -0.000 -0.000) 0.916 1.960 ( 9.685 0.000 0.000) 9.685 2.123 ( 8.292 0.000 0.000) 8.292 2.228 ( -2.598 -0.000 -0.000) 2.598 2.652 ( 5.225 0.000 0.000) 5.225 2.688 ( -11.788 -0.000 -0.000) 11.788 2.742 ( -4.858 -0.000 -0.000) 4.858 3.154 ( 9.575 0.000 0.000) 9.575 3.314 ( 3.285 0.000 0.000) 3.285 3.336 ( -4.443 -0.000 -0.000) 4.443 3.540 ( -2.480 -0.000 -0.000) 2.480 8.498 ( -7.102 -0.000 -0.000) 7.102 8.854 ( 17.473 0.000 0.000) 17.473 8.926 ( -14.865 -0.000 -0.000) 14.865 9.281 ( 2.161 0.000 0.000) 2.161 ======================= Grid point 184 (122/150) ======================= q-point: (-0.34 -0.41 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( -0.108 -2.850 -5.106) 5.848 0.938 ( -5.560 -1.774 2.955) 6.541 1.292 ( -9.742 -6.554 -0.675) 11.761 1.388 ( -11.824 2.689 0.958) 12.164 1.780 ( -6.310 -4.622 -1.766) 8.019 1.895 ( -2.676 0.992 -10.214) 10.605 2.140 ( -2.147 2.950 -0.040) 3.649 2.372 ( -4.717 1.417 3.370) 5.967 2.560 ( 2.410 -1.456 -0.934) 2.966 2.819 ( -0.868 -3.822 5.499) 6.753 3.006 ( -4.566 7.208 0.632) 8.556 3.180 ( 2.347 -8.117 0.657) 8.475 3.767 ( 1.718 -26.416 -0.469) 26.476 3.885 ( 3.008 -37.348 2.537) 37.554 7.902 ( -10.716 -1.553 1.354) 10.912 8.194 ( -12.578 -1.256 3.496) 13.116 9.683 ( 5.989 -1.710 -1.094) 6.324 9.931 ( 13.611 3.191 -2.768) 14.252 ======================= Grid point 187 (123/150) ======================= q-point: ( 0.32 -0.32 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( -3.187 1.536 -0.000) 3.538 1.488 ( 3.292 -8.315 -0.000) 8.943 1.614 ( 6.963 5.139 0.000) 8.654 1.648 ( 0.898 1.985 0.000) 2.178 1.790 ( 6.112 -8.324 -0.000) 10.327 1.926 ( -6.965 -1.277 -0.000) 7.081 2.076 ( 3.540 -5.768 -0.000) 6.767 2.349 ( -6.789 -10.497 -0.000) 12.501 2.397 ( 4.343 12.201 0.000) 12.951 2.708 ( -0.941 2.783 0.000) 2.938 3.018 ( -6.027 9.299 0.000) 11.081 3.150 ( -4.028 -8.035 -0.000) 8.988 5.779 ( 12.786 -25.877 -0.000) 28.864 6.004 ( 11.529 -3.059 0.000) 11.928 7.880 ( -17.572 -5.798 -0.000) 18.503 7.939 ( -12.937 0.721 -0.000) 12.957 9.485 ( -0.391 12.045 0.000) 12.051 9.990 ( 4.268 1.903 0.000) 4.673 ======================= Grid point 192 (124/150) ======================= q-point: (-0.24 -0.51 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( -7.485 -0.000 1.994) 7.746 1.153 ( -10.636 -0.000 0.083) 10.636 1.357 ( -7.818 -0.000 1.886) 8.043 1.777 ( -16.303 -0.000 -1.988) 16.423 1.790 ( 0.227 0.000 -2.188) 2.200 1.953 ( -3.291 0.000 -10.566) 11.067 2.212 ( -1.457 -0.000 -0.294) 1.487 2.487 ( 3.554 -0.000 2.050) 4.103 2.508 ( -5.863 -0.000 6.280) 8.592 2.819 ( -4.807 -0.000 1.387) 5.003 3.005 ( 3.651 0.000 0.076) 3.652 3.235 ( -6.091 -0.000 1.585) 6.294 3.348 ( -1.787 0.000 -2.916) 3.420 3.551 ( 3.048 -0.000 2.128) 3.718 8.110 ( -12.333 -0.000 1.371) 12.408 8.346 ( -4.563 -0.000 4.836) 6.649 9.527 ( 6.934 0.000 -2.200) 7.275 9.685 ( 12.932 0.000 -2.688) 13.209 ======================= Grid point 195 (125/150) ======================= q-point: (-0.58 -0.42 0.24) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.992 ( -0.529 -4.441 -0.000) 4.473 1.131 ( 6.411 -10.881 -0.000) 12.629 1.413 ( 1.623 -9.799 -0.000) 9.932 1.612 ( -1.698 -1.815 -0.000) 2.486 1.732 ( 2.554 7.835 0.000) 8.240 2.023 ( -4.468 0.204 -0.000) 4.473 2.038 ( -0.806 -1.815 -0.000) 1.986 2.297 ( -4.513 -4.629 -0.000) 6.465 2.574 ( 3.168 12.481 0.000) 12.876 2.719 ( 1.941 -0.239 0.000) 1.956 3.091 ( -7.767 -9.452 -0.000) 12.234 3.269 ( -5.640 2.603 -0.000) 6.212 5.023 ( 5.546 -30.850 -0.000) 31.345 5.452 ( 12.693 -25.267 -0.000) 28.276 8.073 ( -17.019 -8.532 -0.000) 19.038 8.212 ( -12.399 -0.699 -0.000) 12.418 9.676 ( -0.199 4.917 0.000) 4.921 9.893 ( 8.397 0.911 0.000) 8.446 ======================= Grid point 202 (126/150) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.471 ( -0.000 0.000 -10.673) 10.673 0.563 ( -0.000 0.000 -13.355) 13.355 0.952 ( -0.000 0.000 -15.966) 15.966 1.177 ( 0.000 -0.000 2.274) 2.274 1.299 ( 0.000 -0.000 3.814) 3.814 1.817 ( 0.000 -0.000 1.429) 1.429 2.123 ( 0.000 -0.000 1.030) 1.030 2.381 ( -0.000 0.000 -3.544) 3.544 2.621 ( 0.000 -0.000 1.228) 1.228 2.865 ( 0.000 -0.000 0.409) 0.409 3.009 ( 0.000 -0.000 9.510) 9.510 3.083 ( 0.000 -0.000 0.453) 0.453 3.252 ( -0.000 0.000 -2.191) 2.191 3.694 ( 0.000 -0.000 1.132) 1.132 7.647 ( 0.000 -0.000 0.093) 0.093 7.751 ( -0.000 0.000 -0.540) 0.540 9.815 ( -0.000 0.000 -1.221) 1.221 10.453 ( 0.000 -0.000 3.767) 3.767 ======================= Grid point 204 (127/150) ======================= q-point: (-0.47 -0.53 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( -3.352 -6.185 -0.000) 7.035 0.968 ( -3.028 0.546 -0.000) 3.077 1.498 ( -10.882 5.263 -0.000) 12.088 1.603 ( -2.857 -3.705 -0.000) 4.678 1.844 ( 1.685 7.563 0.000) 7.748 1.961 ( 1.216 -4.359 -0.000) 4.526 2.118 ( -2.109 2.623 0.000) 3.365 2.363 ( -4.704 1.431 -0.000) 4.917 2.623 ( 2.017 -4.187 -0.000) 4.648 2.768 ( 5.231 13.605 0.000) 14.576 3.067 ( -9.744 -10.229 -0.000) 14.128 3.315 ( -2.633 -6.181 -0.000) 6.718 4.345 ( -0.455 -30.896 -0.000) 30.900 4.597 ( 5.974 -38.499 -0.000) 38.960 8.229 ( -15.677 -7.448 -0.000) 17.356 8.355 ( -5.062 -2.110 -0.000) 5.484 9.662 ( 3.030 -3.399 -0.000) 4.553 9.711 ( 10.044 -0.352 0.000) 10.050 ======================= Grid point 213 (128/150) ======================= q-point: (-0.37 -0.63 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.900 ( -9.147 -3.546 -0.000) 9.810 1.208 ( -7.872 8.411 0.000) 11.520 1.571 ( -3.077 -5.167 -0.000) 6.014 1.754 ( 3.265 0.063 0.000) 3.266 1.978 ( 0.808 8.401 0.000) 8.440 2.028 ( -13.422 8.374 0.000) 15.820 2.187 ( 0.940 2.211 0.000) 2.402 2.466 ( 2.939 -6.498 -0.000) 7.131 2.506 ( -5.622 2.063 -0.000) 5.989 2.885 ( 8.015 8.125 0.000) 11.413 3.068 ( -9.343 -7.398 -0.000) 11.918 3.202 ( -1.417 -3.856 -0.000) 4.108 3.799 ( 0.146 -24.444 -0.000) 24.444 3.809 ( -1.385 -31.664 -0.000) 31.694 8.362 ( -1.583 -2.142 -0.000) 2.664 8.399 ( -14.605 -4.958 -0.000) 15.424 9.451 ( 8.755 -4.881 0.000) 10.023 9.512 ( 8.545 -0.715 0.000) 8.575 ======================= Grid point 215 (129/150) ======================= q-point: (-0.49 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( -0.000 -1.856 0.271) 1.876 1.097 ( -0.000 -11.402 -4.706) 12.335 1.171 ( -0.000 -16.031 -0.444) 16.037 1.464 ( -0.000 -11.537 2.215) 11.747 1.577 ( -0.000 -15.226 2.098) 15.370 1.796 ( -0.000 4.768 -10.774) 11.781 2.017 ( 0.000 4.365 0.806) 4.439 2.254 ( 0.000 1.936 3.485) 3.987 2.657 ( -0.000 -2.090 -2.882) 3.561 2.758 ( 0.000 5.008 0.221) 5.013 2.886 ( 0.000 -2.963 5.511) 6.257 3.295 ( 0.000 2.500 0.779) 2.619 4.399 ( -0.000 -37.877 1.592) 37.910 5.182 ( -0.000 -49.001 9.754) 49.962 7.661 ( -0.000 -0.658 0.138) 0.673 7.776 ( -0.000 -0.606 -0.334) 0.692 9.805 ( 0.000 2.937 0.783) 3.039 10.122 ( -0.000 7.319 -6.352) 9.691 ======================= Grid point 222 (130/150) ======================= q-point: (-0.27 0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.055 ( -9.900 -0.000 -0.000) 9.900 1.459 ( -3.963 -0.000 -0.000) 3.963 1.542 ( -2.171 -0.000 -0.000) 2.171 1.609 ( 8.996 0.000 0.000) 8.996 2.103 ( 3.620 0.000 0.000) 3.620 2.177 ( -1.044 -0.000 -0.000) 1.044 2.261 ( 6.178 0.000 0.000) 6.178 2.430 ( -14.354 -0.000 -0.000) 14.354 2.640 ( -5.404 -0.000 -0.000) 5.404 2.780 ( 7.164 0.000 0.000) 7.164 3.203 ( -8.862 -0.000 -0.000) 8.862 3.286 ( 3.726 0.000 0.000) 3.726 3.381 ( 3.459 0.000 0.000) 3.459 3.489 ( -2.738 -0.000 -0.000) 2.738 8.387 ( -3.958 -0.000 -0.000) 3.958 8.630 ( -14.859 -0.000 -0.000) 14.859 9.169 ( 14.102 0.000 0.000) 14.102 9.362 ( 5.806 0.000 0.000) 5.806 ======================= Grid point 223 (131/150) ======================= q-point: (-0.39 -0.36 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 396 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.724 ( 6.029 -5.876 -8.114) 11.693 0.872 ( -1.046 -6.314 -1.275) 6.526 1.117 ( -7.925 -7.952 1.574) 11.337 1.205 ( -4.660 -0.843 2.560) 5.384 1.556 ( -14.375 -9.712 0.842) 17.369 1.884 ( 0.565 3.709 -13.359) 13.876 2.101 ( -1.624 2.534 0.393) 3.036 2.316 ( -1.225 3.402 0.892) 3.724 2.603 ( 1.845 -1.115 -0.100) 2.158 2.819 ( 0.434 -2.855 7.995) 8.501 2.896 ( -5.347 3.586 1.168) 6.543 3.225 ( 1.750 -8.309 0.304) 8.497 3.794 ( 0.868 -19.625 1.257) 19.684 3.980 ( 5.667 -51.627 3.951) 52.087 7.728 ( -6.824 -0.657 1.401) 6.997 7.912 ( -13.653 -0.862 0.658) 13.696 9.789 ( 4.315 -0.048 -0.633) 4.362 10.180 ( 10.448 6.423 -1.594) 12.367 ======================= Grid point 226 (132/150) ======================= q-point: ( 0.28 -0.28 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( 0.000 1.878 0.000) 1.878 1.511 ( -0.000 -3.914 -0.000) 3.914 1.654 ( 0.000 0.018 0.000) 0.018 1.767 ( -0.000 -3.008 -0.000) 3.008 1.785 ( 0.000 3.522 0.000) 3.522 1.855 ( -0.000 -2.923 -0.000) 2.923 2.193 ( -0.000 -14.041 -0.000) 14.041 2.194 ( -0.000 -8.668 -0.000) 8.668 2.448 ( 0.000 10.399 0.000) 10.399 2.689 ( 0.000 4.593 0.000) 4.593 2.958 ( 0.000 10.222 0.000) 10.222 3.111 ( -0.000 -7.991 -0.000) 7.991 5.928 ( -0.000 -32.150 -0.000) 32.150 6.135 ( -0.000 -1.699 -0.000) 1.699 7.685 ( -0.000 -0.451 -0.000) 0.451 7.793 ( 0.000 0.075 0.000) 0.075 9.483 ( 0.000 12.200 0.000) 12.200 10.034 ( 0.000 2.340 0.000) 2.340 ======================= Grid point 231 (133/150) ======================= q-point: (-0.28 -0.47 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( 0.527 0.000 -1.912) 1.983 0.935 ( -11.168 -0.000 -1.521) 11.271 1.185 ( -8.994 -0.000 3.100) 9.514 1.466 ( -14.752 -0.000 -0.552) 14.762 1.702 ( -10.004 -0.000 -0.075) 10.004 1.911 ( -0.391 0.000 -14.896) 14.901 2.171 ( -2.286 0.000 -0.664) 2.381 2.413 ( -2.805 -0.000 2.866) 4.010 2.548 ( 2.586 -0.000 1.335) 2.910 2.778 ( -0.211 -0.000 7.107) 7.110 3.056 ( 1.662 0.000 0.108) 1.665 3.092 ( -8.016 -0.000 1.890) 8.236 3.315 ( -1.459 0.000 -2.085) 2.544 3.611 ( 2.839 -0.000 1.386) 3.159 7.888 ( -10.115 -0.000 1.310) 10.199 8.180 ( -12.434 -0.000 3.408) 12.893 9.664 ( 7.003 0.000 -1.520) 7.166 9.967 ( 15.420 0.000 -1.191) 15.466 ======================= Grid point 234 (134/150) ======================= q-point: (-0.62 -0.38 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 248 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.956 ( -2.390 -1.399 -0.000) 2.770 1.262 ( 6.610 -12.406 -0.000) 14.057 1.533 ( 9.521 -14.369 -0.000) 17.237 1.555 ( -3.926 -7.867 -0.000) 8.792 1.779 ( 2.161 6.527 0.000) 6.876 1.942 ( -3.528 3.507 0.000) 4.975 1.993 ( -4.691 -7.380 -0.000) 8.744 2.188 ( -5.280 -2.846 -0.000) 5.998 2.615 ( 1.347 9.112 0.000) 9.211 2.744 ( 0.344 0.811 0.000) 0.880 2.978 ( -3.588 -8.678 -0.000) 9.391 3.184 ( -2.756 6.823 0.000) 7.358 5.138 ( 5.225 -36.675 -0.000) 37.045 5.715 ( 12.481 -25.710 -0.000) 28.579 7.788 ( -11.053 -3.460 -0.000) 11.582 7.941 ( -13.241 -0.399 -0.000) 13.247 9.682 ( 0.587 6.990 0.000) 7.014 10.034 ( 5.414 2.634 0.000) 6.020 ======================= Grid point 243 (135/150) ======================= q-point: (-0.52 -0.48 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 248 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( 2.877 -8.005 -0.000) 8.506 0.948 ( 1.162 -6.482 -0.000) 6.585 1.309 ( -7.376 -0.403 -0.000) 7.387 1.504 ( -7.006 -8.522 -0.000) 11.032 1.877 ( 1.813 7.055 0.000) 7.284 1.939 ( -4.197 -6.997 -0.000) 8.159 2.074 ( -2.326 4.096 0.000) 4.711 2.269 ( -4.528 0.927 -0.000) 4.622 2.663 ( 1.987 -2.766 -0.000) 3.405 2.827 ( 0.491 10.006 0.000) 10.018 2.900 ( -6.611 -9.069 -0.000) 11.223 3.277 ( -0.895 -2.062 -0.000) 2.248 4.349 ( 0.872 -33.803 -0.000) 33.814 4.759 ( 10.358 -42.459 -0.000) 43.704 7.944 ( -12.959 -4.361 -0.000) 13.673 8.190 ( -11.807 -1.336 -0.000) 11.883 9.716 ( 2.769 -0.292 0.000) 2.785 9.918 ( 10.601 1.653 0.000) 10.729 ======================= Grid point 252 (136/150) ======================= q-point: (-0.42 -0.58 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 248 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( -5.712 -4.782 -0.000) 7.449 1.042 ( -8.501 6.253 0.000) 10.553 1.472 ( -7.055 -8.491 -0.000) 11.039 1.648 ( -13.242 8.580 0.000) 15.779 1.887 ( -1.932 -3.038 -0.000) 3.600 1.990 ( 0.823 6.563 0.000) 6.614 2.189 ( -0.868 3.492 0.000) 3.598 2.395 ( -5.531 1.645 -0.000) 5.770 2.527 ( 3.177 -4.862 -0.000) 5.808 2.881 ( -8.809 -7.281 -0.000) 11.429 3.014 ( 4.235 8.964 0.000) 9.914 3.160 ( -2.023 -6.390 -0.000) 6.702 3.791 ( -0.662 -22.154 -0.000) 22.164 3.804 ( 1.021 -36.036 -0.000) 36.050 8.126 ( -13.137 -3.074 -0.000) 13.492 8.316 ( -4.222 -1.555 -0.000) 4.500 9.587 ( 5.634 -3.305 0.000) 6.532 9.708 ( 11.461 0.020 0.000) 11.461 ======================= Grid point 261 (137/150) ======================= q-point: (-0.32 -0.68 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( -9.755 -0.000 -0.000) 9.755 1.336 ( -8.172 -0.000 -0.000) 8.172 1.473 ( -5.056 -0.000 -0.000) 5.056 1.754 ( 5.556 0.000 0.000) 5.556 2.087 ( -1.961 -0.000 -0.000) 1.961 2.127 ( -16.267 -0.000 -0.000) 16.267 2.217 ( 2.129 0.000 0.000) 2.129 2.373 ( 5.232 0.000 0.000) 5.232 2.531 ( -5.687 -0.000 -0.000) 5.687 2.912 ( 5.883 0.000 0.000) 5.883 3.003 ( -10.829 -0.000 -0.000) 10.829 3.301 ( -1.998 -0.000 -0.000) 1.998 3.434 ( -2.816 -0.000 -0.000) 2.816 3.451 ( 3.738 0.000 0.000) 3.738 8.339 ( -1.318 -0.000 -0.000) 1.318 8.350 ( -13.592 -0.000 -0.000) 13.592 9.399 ( 9.373 0.000 0.000) 9.373 9.505 ( 8.752 0.000 0.000) 8.752 ======================= Grid point 263 (138/150) ======================= q-point: (-0.43 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.796 ( -0.000 -12.389 -5.695) 13.635 0.887 ( -0.000 -8.717 -8.021) 11.845 1.002 ( 0.000 2.690 2.257) 3.511 1.251 ( -0.000 -9.114 2.027) 9.337 1.315 ( 0.000 -9.854 4.013) 10.640 1.893 ( -0.000 4.473 -13.514) 14.235 2.083 ( 0.000 2.203 0.757) 2.330 2.307 ( 0.000 4.176 0.228) 4.182 2.624 ( 0.000 -1.291 0.314) 1.328 2.827 ( 0.000 -2.397 9.463) 9.762 2.833 ( 0.000 2.461 0.268) 2.475 3.243 ( -0.000 -8.887 0.287) 8.892 3.802 ( -0.000 -17.965 1.531) 18.030 4.048 ( -0.000 -57.787 6.068) 58.105 7.650 ( -0.000 -0.389 0.088) 0.399 7.765 ( -0.000 -0.424 -0.368) 0.561 9.834 ( -0.000 0.596 -0.578) 0.830 10.292 ( 0.000 8.106 -0.665) 8.133 ======================= Grid point 271 (139/150) ======================= q-point: (-0.33 -0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 220 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( 6.461 0.000 -8.133) 10.388 0.734 ( -8.527 0.000 -4.654) 9.714 1.046 ( -3.426 -0.000 4.548) 5.694 1.224 ( -9.135 -0.000 1.308) 9.228 1.440 ( -14.947 -0.000 0.362) 14.952 1.928 ( 1.529 0.000 -14.451) 14.532 2.128 ( -1.938 -0.000 0.220) 1.950 2.398 ( 0.626 -0.000 1.008) 1.187 2.587 ( 1.319 -0.000 1.022) 1.668 2.789 ( 1.059 -0.000 9.218) 9.278 2.940 ( -6.849 -0.000 1.916) 7.112 3.076 ( 0.566 0.000 -0.045) 0.568 3.293 ( -0.776 0.000 -1.468) 1.660 3.657 ( 1.655 -0.000 1.006) 1.937 7.722 ( -6.583 -0.000 1.385) 6.727 7.903 ( -13.311 -0.000 0.561) 13.323 9.788 ( 4.978 0.000 -1.242) 5.131 10.254 ( 12.204 0.000 1.289) 12.272 ======================= Grid point 274 (140/150) ======================= q-point: (-0.67 -0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( -0.000 -1.081 -0.000) 1.081 1.351 ( -0.000 -9.967 -0.000) 9.967 1.493 ( -0.000 -13.610 -0.000) 13.610 1.688 ( -0.000 -11.895 -0.000) 11.895 1.805 ( 0.000 5.213 0.000) 5.213 1.886 ( -0.000 -16.242 -0.000) 16.242 1.901 ( 0.000 6.176 0.000) 6.176 2.137 ( 0.000 1.432 0.000) 1.432 2.629 ( 0.000 7.649 0.000) 7.649 2.743 ( 0.000 0.883 0.000) 0.883 2.945 ( -0.000 -8.199 -0.000) 8.199 3.159 ( 0.000 8.782 0.000) 8.782 5.195 ( -0.000 -39.775 -0.000) 39.775 5.857 ( -0.000 -25.945 -0.000) 25.945 7.673 ( -0.000 -0.697 -0.000) 0.697 7.789 ( -0.000 -0.382 -0.000) 0.382 9.689 ( 0.000 7.788 0.000) 7.788 10.090 ( 0.000 3.438 0.000) 3.438 ======================= Grid point 283 (141/150) ======================= q-point: (-0.57 -0.43 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.913 ( 0.724 -2.685 -0.000) 2.781 1.017 ( 5.708 -11.373 -0.000) 12.725 1.275 ( 5.476 -10.099 -0.000) 11.488 1.342 ( -9.062 -12.183 -0.000) 15.184 1.776 ( -11.955 -12.134 -0.000) 17.034 1.913 ( 1.637 6.972 0.000) 7.162 2.031 ( -1.897 4.491 0.000) 4.875 2.206 ( -1.729 2.701 0.000) 3.207 2.699 ( 1.665 -1.783 -0.000) 2.440 2.797 ( -2.749 5.465 0.000) 6.118 2.814 ( -2.373 -7.253 -0.000) 7.631 3.279 ( 0.704 2.072 0.000) 2.188 4.372 ( 1.201 -37.021 -0.000) 37.040 4.977 ( 10.465 -46.696 -0.000) 47.854 7.737 ( -7.651 -1.714 -0.000) 7.840 7.927 ( -12.975 -0.951 -0.000) 13.010 9.770 ( 2.454 2.311 0.000) 3.371 10.103 ( 7.345 4.216 0.000) 8.469 ======================= Grid point 292 (142/150) ======================= q-point: (-0.46 -0.54 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 250 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( 2.861 -5.655 -0.000) 6.338 0.895 ( -5.805 1.429 -0.000) 5.978 1.301 ( -9.894 -10.654 -0.000) 14.539 1.376 ( -13.041 6.045 -0.000) 14.374 1.794 ( -8.912 -6.906 -0.000) 11.275 2.014 ( 1.586 6.014 0.000) 6.220 2.156 ( -2.232 3.562 0.000) 4.203 2.305 ( -3.077 2.555 0.000) 4.000 2.586 ( 2.716 -4.111 -0.000) 4.927 2.749 ( -4.335 -5.360 -0.000) 6.894 2.999 ( -4.899 6.577 0.000) 8.201 3.174 ( 2.806 -7.928 -0.000) 8.409 3.782 ( -0.088 -19.504 -0.000) 19.504 3.852 ( 3.839 -42.780 -0.000) 42.952 7.888 ( -10.815 -1.527 -0.000) 10.922 8.163 ( -11.428 -1.166 -0.000) 11.487 9.695 ( 5.550 -1.207 0.000) 5.680 9.955 ( 13.178 1.748 0.000) 13.293 ======================= Grid point 301 (143/150) ======================= q-point: (-0.36 -0.64 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.693 ( -6.259 -0.000 -0.000) 6.259 1.152 ( -10.180 -0.000 -0.000) 10.180 1.338 ( -8.550 -0.000 -0.000) 8.550 1.797 ( -17.032 -0.000 -0.000) 17.032 1.810 ( -0.634 -0.000 -0.000) 0.634 2.069 ( 0.102 0.000 0.000) 0.102 2.229 ( -0.732 -0.000 -0.000) 0.732 2.420 ( -5.237 -0.000 -0.000) 5.237 2.466 ( 4.145 0.000 0.000) 4.145 2.808 ( -8.243 -0.000 -0.000) 8.243 3.005 ( 3.565 0.000 0.000) 3.565 3.218 ( -6.143 -0.000 -0.000) 6.143 3.380 ( -2.541 -0.000 -0.000) 2.541 3.526 ( 3.821 0.000 0.000) 3.821 8.096 ( -12.186 -0.000 -0.000) 12.186 8.299 ( -3.949 -0.000 -0.000) 3.949 9.551 ( 6.662 0.000 0.000) 6.662 9.709 ( 12.130 0.000 0.000) 12.130 ======================= Grid point 312 (144/150) ======================= q-point: (-0.37 -0.37 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( -0.000 0.000 -6.860) 6.860 0.789 ( -0.000 0.000 -10.139) 10.139 1.085 ( 0.000 -0.000 0.043) 0.043 1.131 ( 0.000 -0.000 2.376) 2.376 1.212 ( 0.000 -0.000 5.100) 5.100 1.948 ( -0.000 0.000 -13.633) 13.633 2.106 ( 0.000 -0.000 0.744) 0.744 2.410 ( 0.000 -0.000 0.991) 0.991 2.600 ( 0.000 -0.000 0.928) 0.928 2.808 ( 0.000 -0.000 10.538) 10.538 2.858 ( 0.000 -0.000 0.282) 0.282 3.081 ( -0.000 0.000 -0.129) 0.129 3.285 ( -0.000 0.000 -1.240) 1.240 3.673 ( 0.000 -0.000 0.895) 0.895 7.646 ( 0.000 -0.000 0.061) 0.061 7.760 ( -0.000 0.000 -0.375) 0.375 9.840 ( -0.000 0.000 -1.239) 1.239 10.385 ( 0.000 -0.000 3.029) 3.029 ======================= Grid point 324 (145/150) ======================= q-point: (-0.61 -0.39 0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( -0.000 -0.140 -0.000) 0.140 1.146 ( -0.000 -9.879 -0.000) 9.879 1.179 ( -0.000 -16.617 -0.000) 16.617 1.442 ( -0.000 -11.784 -0.000) 11.784 1.554 ( -0.000 -16.221 -0.000) 16.221 1.932 ( 0.000 7.090 0.000) 7.090 2.009 ( 0.000 4.399 0.000) 4.399 2.192 ( 0.000 3.390 0.000) 3.390 2.724 ( -0.000 -2.678 -0.000) 2.678 2.756 ( 0.000 4.976 0.000) 4.976 2.793 ( -0.000 -6.521 -0.000) 6.521 3.288 ( 0.000 3.395 0.000) 3.395 4.386 ( -0.000 -38.433 -0.000) 38.433 5.096 ( -0.000 -48.893 -0.000) 48.893 7.659 ( -0.000 -0.638 -0.000) 0.638 7.779 ( -0.000 -0.579 -0.000) 0.579 9.797 ( 0.000 3.321 0.000) 3.321 10.179 ( 0.000 5.471 0.000) 5.471 ======================= Grid point 333 (146/150) ======================= q-point: (-0.51 -0.49 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 248 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( -0.117 -6.003 -0.000) 6.004 0.849 ( 9.557 -3.272 0.000) 10.101 1.103 ( -9.620 -10.496 -0.000) 14.237 1.175 ( -5.923 0.399 -0.000) 5.937 1.546 ( -15.230 -9.902 -0.000) 18.166 2.047 ( 1.600 5.449 0.000) 5.679 2.112 ( -2.080 3.720 0.000) 4.262 2.274 ( -0.580 4.096 0.000) 4.137 2.630 ( 1.638 -4.093 -0.000) 4.409 2.703 ( -0.872 -3.452 -0.000) 3.561 2.889 ( -5.219 3.223 0.000) 6.134 3.223 ( 1.783 -8.614 -0.000) 8.797 3.786 ( 0.356 -17.361 -0.000) 17.365 3.943 ( 4.648 -50.765 -0.000) 50.977 7.714 ( -6.427 -0.641 -0.000) 6.459 7.908 ( -12.421 -0.778 -0.000) 12.446 9.796 ( 4.217 0.592 0.000) 4.258 10.192 ( 9.720 4.058 0.000) 10.533 ======================= Grid point 342 (147/150) ======================= q-point: (-0.41 -0.59 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 140 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( 3.161 0.000 0.000) 3.161 0.950 ( -9.951 -0.000 -0.000) 9.951 1.152 ( -9.791 -0.000 -0.000) 9.791 1.472 ( -15.611 -0.000 -0.000) 15.611 1.700 ( -10.554 -0.000 -0.000) 10.554 2.083 ( 1.105 0.000 0.000) 1.105 2.198 ( -2.032 -0.000 -0.000) 2.032 2.350 ( -1.572 -0.000 -0.000) 1.572 2.535 ( 2.824 0.000 0.000) 2.824 2.698 ( -2.911 -0.000 -0.000) 2.911 3.055 ( 1.722 0.000 0.000) 1.722 3.074 ( -8.112 -0.000 -0.000) 8.112 3.336 ( -1.907 -0.000 -0.000) 1.907 3.596 ( 3.176 0.000 0.000) 3.176 7.874 ( -10.226 -0.000 -0.000) 10.226 8.150 ( -11.262 -0.000 -0.000) 11.262 9.681 ( 6.696 0.000 0.000) 6.696 9.975 ( 14.438 0.000 0.000) 14.438 ======================= Grid point 375 (148/150) ======================= q-point: (-0.56 -0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( -0.000 -13.426 -0.000) 13.426 0.957 ( 0.000 5.369 0.000) 5.369 0.975 ( -0.000 -6.501 -0.000) 6.501 1.230 ( -0.000 -8.960 -0.000) 8.960 1.266 ( -0.000 -11.346 -0.000) 11.346 2.076 ( 0.000 2.217 0.000) 2.217 2.078 ( 0.000 6.819 0.000) 6.819 2.269 ( 0.000 4.578 0.000) 4.578 2.647 ( -0.000 -4.340 -0.000) 4.340 2.697 ( -0.000 -2.685 -0.000) 2.685 2.831 ( 0.000 2.446 0.000) 2.446 3.241 ( -0.000 -9.374 -0.000) 9.374 3.791 ( -0.000 -16.605 -0.000) 16.605 3.997 ( -0.000 -54.822 -0.000) 54.822 7.649 ( -0.000 -0.365 -0.000) 0.365 7.769 ( -0.000 -0.416 -0.000) 0.416 9.840 ( 0.000 1.277 0.000) 1.277 10.295 ( 0.000 5.215 0.000) 5.215 ======================= Grid point 384 (149/150) ======================= q-point: (-0.45 -0.55 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( -6.681 -0.000 -0.000) 6.681 0.815 ( 12.261 0.000 0.000) 12.261 0.980 ( -6.984 -0.000 -0.000) 6.984 1.210 ( -10.199 -0.000 -0.000) 10.199 1.429 ( -15.851 -0.000 -0.000) 15.851 2.099 ( 0.243 0.000 0.000) 0.243 2.167 ( -0.843 -0.000 -0.000) 0.843 2.343 ( 0.298 0.000 0.000) 0.298 2.576 ( 1.416 0.000 0.000) 1.416 2.680 ( 0.456 0.000 0.000) 0.456 2.923 ( -6.367 -0.000 -0.000) 6.367 3.077 ( 0.646 0.000 0.000) 0.646 3.307 ( -1.015 -0.000 -0.000) 1.015 3.646 ( 1.785 0.000 0.000) 1.785 7.708 ( -6.182 -0.000 -0.000) 6.182 7.900 ( -12.127 -0.000 -0.000) 12.127 9.801 ( 4.931 0.000 0.000) 4.931 10.238 ( 10.908 0.000 0.000) 10.908 ======================= Grid point 427 (150/150) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 1.46e-03 1.46e-03 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.711 ( 0.000 -0.000 0.000) 0.000 0.906 ( -0.000 0.000 -0.000) 0.000 1.067 ( -0.000 0.000 -0.000) 0.000 1.104 ( -0.000 0.000 -0.000) 0.000 1.143 ( -0.000 0.000 -0.000) 0.000 2.098 ( -0.000 0.000 -0.000) 0.000 2.162 ( -0.000 0.000 -0.000) 0.000 2.348 ( -0.000 0.000 -0.000) 0.000 2.590 ( -0.000 0.000 -0.000) 0.000 2.689 ( -0.000 0.000 -0.000) 0.000 2.855 ( -0.000 0.000 -0.000) 0.000 3.083 ( -0.000 0.000 -0.000) 0.000 3.297 ( -0.000 0.000 -0.000) 0.000 3.664 ( -0.000 0.000 -0.000) 0.000 7.645 ( -0.000 0.000 -0.000) 0.000 7.764 ( -0.000 0.000 -0.000) 0.000 9.853 ( -0.000 0.000 -0.000) 0.000 10.354 ( -0.000 0.000 -0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/14256 10.0 35.322 32.885 19.863 -0.000 0.000 0.000 3/14256 20.0 10.274 10.275 4.791 -0.000 0.000 0.000 3/14256 30.0 5.741 5.723 2.417 -0.000 0.000 0.000 3/14256 40.0 3.952 3.916 1.580 -0.000 0.000 0.000 3/14256 50.0 3.017 2.992 1.174 -0.000 0.000 0.000 3/14256 60.0 2.446 2.435 0.937 -0.000 0.000 0.000 3/14256 70.0 2.064 2.062 0.782 -0.000 0.000 0.000 3/14256 80.0 1.790 1.792 0.673 -0.000 0.000 0.000 3/14256 90.0 1.583 1.588 0.592 -0.000 0.000 0.000 3/14256 100.0 1.422 1.426 0.530 -0.000 0.000 0.000 3/14256 110.0 1.292 1.296 0.480 -0.000 0.000 0.000 3/14256 120.0 1.185 1.188 0.439 -0.000 0.000 0.000 3/14256 130.0 1.095 1.097 0.405 -0.000 0.000 0.000 3/14256 140.0 1.019 1.019 0.376 -0.000 0.000 0.000 3/14256 150.0 0.952 0.952 0.351 -0.000 0.000 0.000 3/14256 160.0 0.894 0.893 0.330 -0.000 0.000 0.000 3/14256 170.0 0.843 0.841 0.311 -0.000 0.000 0.000 3/14256 180.0 0.798 0.794 0.294 -0.000 0.000 0.000 3/14256 190.0 0.757 0.753 0.279 -0.000 0.000 0.000 3/14256 200.0 0.720 0.716 0.265 -0.000 0.000 0.000 3/14256 210.0 0.687 0.682 0.253 -0.000 0.000 0.000 3/14256 220.0 0.657 0.652 0.241 -0.000 0.000 0.000 3/14256 230.0 0.629 0.624 0.231 -0.000 0.000 0.000 3/14256 240.0 0.603 0.598 0.222 -0.000 0.000 0.000 3/14256 250.0 0.580 0.574 0.213 -0.000 0.000 0.000 3/14256 260.0 0.558 0.552 0.205 -0.000 0.000 0.000 3/14256 270.0 0.538 0.532 0.198 -0.000 0.000 0.000 3/14256 280.0 0.519 0.513 0.191 -0.000 0.000 0.000 3/14256 290.0 0.502 0.496 0.185 -0.000 0.000 0.000 3/14256 300.0 0.485 0.479 0.179 -0.000 0.000 0.000 3/14256 310.0 0.470 0.464 0.173 -0.000 0.000 0.000 3/14256 320.0 0.456 0.450 0.168 -0.000 0.000 0.000 3/14256 330.0 0.442 0.436 0.163 -0.000 0.000 0.000 3/14256 340.0 0.429 0.424 0.158 -0.000 0.000 0.000 3/14256 350.0 0.417 0.412 0.154 -0.000 0.000 0.000 3/14256 360.0 0.406 0.400 0.150 -0.000 0.000 0.000 3/14256 370.0 0.395 0.390 0.146 -0.000 0.000 0.000 3/14256 380.0 0.385 0.379 0.142 -0.000 0.000 0.000 3/14256 390.0 0.375 0.370 0.138 -0.000 0.000 0.000 3/14256 400.0 0.366 0.361 0.135 -0.000 0.000 0.000 3/14256 410.0 0.357 0.352 0.132 -0.000 0.000 0.000 3/14256 420.0 0.349 0.343 0.129 -0.000 0.000 0.000 3/14256 430.0 0.341 0.336 0.126 -0.000 0.000 0.000 3/14256 440.0 0.333 0.328 0.123 -0.000 0.000 0.000 3/14256 450.0 0.326 0.321 0.120 -0.000 0.000 0.000 3/14256 460.0 0.319 0.314 0.118 -0.000 0.000 0.000 3/14256 470.0 0.312 0.307 0.115 -0.000 0.000 0.000 3/14256 480.0 0.306 0.301 0.113 -0.000 0.000 0.000 3/14256 490.0 0.300 0.295 0.111 -0.000 0.000 0.000 3/14256 500.0 0.294 0.289 0.108 -0.000 0.000 0.000 3/14256 510.0 0.288 0.283 0.106 -0.000 0.000 0.000 3/14256 520.0 0.283 0.278 0.104 -0.000 0.000 0.000 3/14256 530.0 0.277 0.273 0.102 -0.000 0.000 0.000 3/14256 540.0 0.272 0.268 0.100 -0.000 0.000 0.000 3/14256 550.0 0.267 0.263 0.099 -0.000 0.000 0.000 3/14256 560.0 0.263 0.258 0.097 -0.000 0.000 0.000 3/14256 570.0 0.258 0.254 0.095 -0.000 0.000 0.000 3/14256 580.0 0.254 0.249 0.094 -0.000 0.000 0.000 3/14256 590.0 0.249 0.245 0.092 -0.000 0.000 0.000 3/14256 600.0 0.245 0.241 0.091 -0.000 0.000 0.000 3/14256 610.0 0.241 0.237 0.089 -0.000 0.000 0.000 3/14256 620.0 0.238 0.233 0.088 -0.000 0.000 0.000 3/14256 630.0 0.234 0.230 0.086 -0.000 0.000 0.000 3/14256 640.0 0.230 0.226 0.085 -0.000 0.000 0.000 3/14256 650.0 0.227 0.222 0.084 -0.000 0.000 0.000 3/14256 660.0 0.223 0.219 0.082 -0.000 0.000 0.000 3/14256 670.0 0.220 0.216 0.081 -0.000 0.000 0.000 3/14256 680.0 0.217 0.213 0.080 -0.000 0.000 0.000 3/14256 690.0 0.214 0.210 0.079 -0.000 0.000 0.000 3/14256 700.0 0.211 0.207 0.078 -0.000 0.000 0.000 3/14256 710.0 0.208 0.204 0.077 -0.000 0.000 0.000 3/14256 720.0 0.205 0.201 0.076 -0.000 0.000 0.000 3/14256 730.0 0.202 0.198 0.075 -0.000 0.000 0.000 3/14256 740.0 0.199 0.196 0.074 -0.000 0.000 0.000 3/14256 750.0 0.197 0.193 0.073 -0.000 0.000 0.000 3/14256 760.0 0.194 0.190 0.072 -0.000 0.000 0.000 3/14256 770.0 0.192 0.188 0.071 -0.000 0.000 0.000 3/14256 780.0 0.189 0.186 0.070 -0.000 0.000 0.000 3/14256 790.0 0.187 0.183 0.069 -0.000 0.000 0.000 3/14256 800.0 0.184 0.181 0.068 -0.000 0.000 0.000 3/14256 810.0 0.182 0.179 0.067 -0.000 0.000 0.000 3/14256 820.0 0.180 0.177 0.067 -0.000 0.000 0.000 3/14256 830.0 0.178 0.174 0.066 -0.000 0.000 0.000 3/14256 840.0 0.176 0.172 0.065 -0.000 0.000 0.000 3/14256 850.0 0.174 0.170 0.064 -0.000 0.000 0.000 3/14256 860.0 0.172 0.168 0.064 -0.000 0.000 0.000 3/14256 870.0 0.170 0.166 0.063 -0.000 0.000 0.000 3/14256 880.0 0.168 0.165 0.062 -0.000 0.000 0.000 3/14256 890.0 0.166 0.163 0.061 -0.000 0.000 0.000 3/14256 900.0 0.164 0.161 0.061 -0.000 0.000 0.000 3/14256 910.0 0.162 0.159 0.060 -0.000 0.000 0.000 3/14256 920.0 0.161 0.157 0.059 -0.000 0.000 0.000 3/14256 930.0 0.159 0.156 0.059 -0.000 0.000 0.000 3/14256 940.0 0.157 0.154 0.058 -0.000 0.000 0.000 3/14256 950.0 0.155 0.152 0.058 -0.000 0.000 0.000 3/14256 960.0 0.154 0.151 0.057 -0.000 0.000 0.000 3/14256 970.0 0.152 0.149 0.056 -0.000 0.000 0.000 3/14256 980.0 0.151 0.148 0.056 -0.000 0.000 0.000 3/14256 990.0 0.149 0.146 0.055 -0.000 0.000 0.000 3/14256 1000.0 0.148 0.145 0.055 -0.000 0.000 0.000 3/14256 Thermal conductivity related properties were written into "kappa-m11792.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 20:11:29]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|