----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:43:04]------------------------- 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: [4 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/ncm (138) Number of symmetry operations in supercell: 256 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.110783090000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.110783090000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.873262009999999 Atomic positions (fractional): *1 Au 0.25000000000000 0.75000000000000 0.75000000000000 196.967 2 Au 0.75000000000000 0.75000000000000 0.25000000000000 196.967 3 Au 0.25000000000000 0.25000000000000 0.25000000000000 196.967 4 Au 0.75000000000000 0.25000000000000 0.75000000000000 196.967 *5 Br 0.50000000000000 0.00000000000000 0.90503940310374 79.904 6 Br 0.50000000000000 0.00000000000000 0.40503940310374 79.904 7 Br 0.00000000000000 0.50000000000000 0.09496059689626 79.904 8 Br 0.00000000000000 0.50000000000000 0.59496059689626 79.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.110783090000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.110783090000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.873262009999999 Atomic positions (fractional): *1 Au 0.25000000000000 0.75000000000000 0.75000000000000 196.967 > 1 2 Au 0.75000000000000 0.75000000000000 0.25000000000000 196.967 > 2 3 Au 0.25000000000000 0.25000000000000 0.25000000000000 196.967 > 3 4 Au 0.75000000000000 0.25000000000000 0.75000000000000 196.967 > 4 *5 Br 0.50000000000000 0.00000000000000 0.90503940310374 79.904 > 5 6 Br 0.50000000000000 0.00000000000000 0.40503940310374 79.904 > 6 7 Br 0.00000000000000 0.50000000000000 0.09496059689626 79.904 > 7 8 Br 0.00000000000000 0.50000000000000 0.59496059689626 79.904 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.443132360000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.443132360000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.873262009999999 Atomic positions (fractional): *1 Au 0.06250000000000 0.18750000000000 0.75000000000000 196.967 > 1 2 Au 0.31250000000000 0.18750000000000 0.75000000000000 196.967 > 1 3 Au 0.56250000000000 0.18750000000000 0.75000000000000 196.967 > 1 4 Au 0.81250000000000 0.18750000000000 0.75000000000000 196.967 > 1 5 Au 0.06250000000000 0.43750000000000 0.75000000000000 196.967 > 1 6 Au 0.31250000000000 0.43750000000000 0.75000000000000 196.967 > 1 7 Au 0.56250000000000 0.43750000000000 0.75000000000000 196.967 > 1 8 Au 0.81250000000000 0.43750000000000 0.75000000000000 196.967 > 1 9 Au 0.06250000000000 0.68750000000000 0.75000000000000 196.967 > 1 10 Au 0.31250000000000 0.68750000000000 0.75000000000000 196.967 > 1 11 Au 0.56250000000000 0.68750000000000 0.75000000000000 196.967 > 1 12 Au 0.81250000000000 0.68750000000000 0.75000000000000 196.967 > 1 13 Au 0.06250000000000 0.93750000000000 0.75000000000000 196.967 > 1 14 Au 0.31250000000000 0.93750000000000 0.75000000000000 196.967 > 1 15 Au 0.56250000000000 0.93750000000000 0.75000000000000 196.967 > 1 16 Au 0.81250000000000 0.93750000000000 0.75000000000000 196.967 > 1 17 Au 0.18750000000000 0.18750000000000 0.25000000000000 196.967 > 2 18 Au 0.43750000000000 0.18750000000000 0.25000000000000 196.967 > 2 19 Au 0.68750000000000 0.18750000000000 0.25000000000000 196.967 > 2 20 Au 0.93750000000000 0.18750000000000 0.25000000000000 196.967 > 2 21 Au 0.18750000000000 0.43750000000000 0.25000000000000 196.967 > 2 22 Au 0.43750000000000 0.43750000000000 0.25000000000000 196.967 > 2 23 Au 0.68750000000000 0.43750000000000 0.25000000000000 196.967 > 2 24 Au 0.93750000000000 0.43750000000000 0.25000000000000 196.967 > 2 25 Au 0.18750000000000 0.68750000000000 0.25000000000000 196.967 > 2 26 Au 0.43750000000000 0.68750000000000 0.25000000000000 196.967 > 2 27 Au 0.68750000000000 0.68750000000000 0.25000000000000 196.967 > 2 28 Au 0.93750000000000 0.68750000000000 0.25000000000000 196.967 > 2 29 Au 0.18750000000000 0.93750000000000 0.25000000000000 196.967 > 2 30 Au 0.43750000000000 0.93750000000000 0.25000000000000 196.967 > 2 31 Au 0.68750000000000 0.93750000000000 0.25000000000000 196.967 > 2 32 Au 0.93750000000000 0.93750000000000 0.25000000000000 196.967 > 2 33 Au 0.06250000000000 0.06250000000000 0.25000000000000 196.967 > 3 34 Au 0.31250000000000 0.06250000000000 0.25000000000000 196.967 > 3 35 Au 0.56250000000000 0.06250000000000 0.25000000000000 196.967 > 3 36 Au 0.81250000000000 0.06250000000000 0.25000000000000 196.967 > 3 37 Au 0.06250000000000 0.31250000000000 0.25000000000000 196.967 > 3 38 Au 0.31250000000000 0.31250000000000 0.25000000000000 196.967 > 3 39 Au 0.56250000000000 0.31250000000000 0.25000000000000 196.967 > 3 40 Au 0.81250000000000 0.31250000000000 0.25000000000000 196.967 > 3 41 Au 0.06250000000000 0.56250000000000 0.25000000000000 196.967 > 3 42 Au 0.31250000000000 0.56250000000000 0.25000000000000 196.967 > 3 43 Au 0.56250000000000 0.56250000000000 0.25000000000000 196.967 > 3 44 Au 0.81250000000000 0.56250000000000 0.25000000000000 196.967 > 3 45 Au 0.06250000000000 0.81250000000000 0.25000000000000 196.967 > 3 46 Au 0.31250000000000 0.81250000000000 0.25000000000000 196.967 > 3 47 Au 0.56250000000000 0.81250000000000 0.25000000000000 196.967 > 3 48 Au 0.81250000000000 0.81250000000000 0.25000000000000 196.967 > 3 49 Au 0.18750000000000 0.06250000000000 0.75000000000000 196.967 > 4 50 Au 0.43750000000000 0.06250000000000 0.75000000000000 196.967 > 4 51 Au 0.68750000000000 0.06250000000000 0.75000000000000 196.967 > 4 52 Au 0.93750000000000 0.06250000000000 0.75000000000000 196.967 > 4 53 Au 0.18750000000000 0.31250000000000 0.75000000000000 196.967 > 4 54 Au 0.43750000000000 0.31250000000000 0.75000000000000 196.967 > 4 55 Au 0.68750000000000 0.31250000000000 0.75000000000000 196.967 > 4 56 Au 0.93750000000000 0.31250000000000 0.75000000000000 196.967 > 4 57 Au 0.18750000000000 0.56250000000000 0.75000000000000 196.967 > 4 58 Au 0.43750000000000 0.56250000000000 0.75000000000000 196.967 > 4 59 Au 0.68750000000000 0.56250000000000 0.75000000000000 196.967 > 4 60 Au 0.93750000000000 0.56250000000000 0.75000000000000 196.967 > 4 61 Au 0.18750000000000 0.81250000000000 0.75000000000000 196.967 > 4 62 Au 0.43750000000000 0.81250000000000 0.75000000000000 196.967 > 4 63 Au 0.68750000000000 0.81250000000000 0.75000000000000 196.967 > 4 64 Au 0.93750000000000 0.81250000000000 0.75000000000000 196.967 > 4 *65 Br 0.12500000000000 0.00000000000000 0.90503940310374 79.904 > 5 66 Br 0.37500000000000 0.00000000000000 0.90503940310374 79.904 > 5 67 Br 0.62500000000000 0.00000000000000 0.90503940310374 79.904 > 5 68 Br 0.87500000000000 0.00000000000000 0.90503940310374 79.904 > 5 69 Br 0.12500000000000 0.25000000000000 0.90503940310374 79.904 > 5 70 Br 0.37500000000000 0.25000000000000 0.90503940310374 79.904 > 5 71 Br 0.62500000000000 0.25000000000000 0.90503940310374 79.904 > 5 72 Br 0.87500000000000 0.25000000000000 0.90503940310374 79.904 > 5 73 Br 0.12500000000000 0.50000000000000 0.90503940310374 79.904 > 5 74 Br 0.37500000000000 0.50000000000000 0.90503940310374 79.904 > 5 75 Br 0.62500000000000 0.50000000000000 0.90503940310374 79.904 > 5 76 Br 0.87500000000000 0.50000000000000 0.90503940310374 79.904 > 5 77 Br 0.12500000000000 0.75000000000000 0.90503940310374 79.904 > 5 78 Br 0.37500000000000 0.75000000000000 0.90503940310374 79.904 > 5 79 Br 0.62500000000000 0.75000000000000 0.90503940310374 79.904 > 5 80 Br 0.87500000000000 0.75000000000000 0.90503940310374 79.904 > 5 81 Br 0.12500000000000 0.00000000000000 0.40503940310374 79.904 > 6 82 Br 0.37500000000000 0.00000000000000 0.40503940310374 79.904 > 6 83 Br 0.62500000000000 0.00000000000000 0.40503940310374 79.904 > 6 84 Br 0.87500000000000 0.00000000000000 0.40503940310374 79.904 > 6 85 Br 0.12500000000000 0.25000000000000 0.40503940310374 79.904 > 6 86 Br 0.37500000000000 0.25000000000000 0.40503940310374 79.904 > 6 87 Br 0.62500000000000 0.25000000000000 0.40503940310374 79.904 > 6 88 Br 0.87500000000000 0.25000000000000 0.40503940310374 79.904 > 6 89 Br 0.12500000000000 0.50000000000000 0.40503940310374 79.904 > 6 90 Br 0.37500000000000 0.50000000000000 0.40503940310374 79.904 > 6 91 Br 0.62500000000000 0.50000000000000 0.40503940310374 79.904 > 6 92 Br 0.87500000000000 0.50000000000000 0.40503940310374 79.904 > 6 93 Br 0.12500000000000 0.75000000000000 0.40503940310374 79.904 > 6 94 Br 0.37500000000000 0.75000000000000 0.40503940310374 79.904 > 6 95 Br 0.62500000000000 0.75000000000000 0.40503940310374 79.904 > 6 96 Br 0.87500000000000 0.75000000000000 0.40503940310374 79.904 > 6 97 Br 0.00000000000000 0.12500000000000 0.09496059689626 79.904 > 7 98 Br 0.25000000000000 0.12500000000000 0.09496059689626 79.904 > 7 99 Br 0.50000000000000 0.12500000000000 0.09496059689626 79.904 > 7 100 Br 0.75000000000000 0.12500000000000 0.09496059689626 79.904 > 7 101 Br 0.00000000000000 0.37500000000000 0.09496059689626 79.904 > 7 102 Br 0.25000000000000 0.37500000000000 0.09496059689626 79.904 > 7 103 Br 0.50000000000000 0.37500000000000 0.09496059689626 79.904 > 7 104 Br 0.75000000000000 0.37500000000000 0.09496059689626 79.904 > 7 105 Br 0.00000000000000 0.62500000000000 0.09496059689626 79.904 > 7 106 Br 0.25000000000000 0.62500000000000 0.09496059689626 79.904 > 7 107 Br 0.50000000000000 0.62500000000000 0.09496059689626 79.904 > 7 108 Br 0.75000000000000 0.62500000000000 0.09496059689626 79.904 > 7 109 Br 0.00000000000000 0.87500000000000 0.09496059689626 79.904 > 7 110 Br 0.25000000000000 0.87500000000000 0.09496059689626 79.904 > 7 111 Br 0.50000000000000 0.87500000000000 0.09496059689626 79.904 > 7 112 Br 0.75000000000000 0.87500000000000 0.09496059689626 79.904 > 7 113 Br 0.00000000000000 0.12500000000000 0.59496059689626 79.904 > 8 114 Br 0.25000000000000 0.12500000000000 0.59496059689626 79.904 > 8 115 Br 0.50000000000000 0.12500000000000 0.59496059689626 79.904 > 8 116 Br 0.75000000000000 0.12500000000000 0.59496059689626 79.904 > 8 117 Br 0.00000000000000 0.37500000000000 0.59496059689626 79.904 > 8 118 Br 0.25000000000000 0.37500000000000 0.59496059689626 79.904 > 8 119 Br 0.50000000000000 0.37500000000000 0.59496059689626 79.904 > 8 120 Br 0.75000000000000 0.37500000000000 0.59496059689626 79.904 > 8 121 Br 0.00000000000000 0.62500000000000 0.59496059689626 79.904 > 8 122 Br 0.25000000000000 0.62500000000000 0.59496059689626 79.904 > 8 123 Br 0.50000000000000 0.62500000000000 0.59496059689626 79.904 > 8 124 Br 0.75000000000000 0.62500000000000 0.59496059689626 79.904 > 8 125 Br 0.00000000000000 0.87500000000000 0.59496059689626 79.904 > 8 126 Br 0.25000000000000 0.87500000000000 0.59496059689626 79.904 > 8 127 Br 0.50000000000000 0.87500000000000 0.59496059689626 79.904 > 8 128 Br 0.75000000000000 0.87500000000000 0.59496059689626 79.904 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.4040435 0.0000000 0.0000000 0.0000000 7.4040435 0.0000000 0.0000000 0.0000000 5.0401096 -------------------------- Born effective charges -------------------------- 1 Au 0.8369549 0.0574957 0.4126299 0.0574957 0.8369549 0.4126299 0.2526245 0.2526245 0.7906086 2 Au 0.8369549 -0.0574957 -0.4126299 -0.0574957 0.8369549 0.4126299 -0.2526245 0.2526245 0.7906086 3 Au 0.8369549 -0.0574957 0.4126299 -0.0574957 0.8369549 -0.4126299 0.2526245 -0.2526245 0.7906086 4 Au 0.8369549 0.0574957 -0.4126299 0.0574957 0.8369549 -0.4126299 -0.2526245 -0.2526245 0.7906086 5 Br -0.8369549 -0.0003382 0.0000000 -0.0003382 -0.8369549 0.0000000 0.0000000 0.0000000 -0.7906086 6 Br -0.8369549 0.0003382 0.0000000 0.0003382 -0.8369549 0.0000000 0.0000000 0.0000000 -0.7906086 7 Br -0.8369549 0.0003382 0.0000000 0.0003382 -0.8369549 0.0000000 0.0000000 0.0000000 -0.7906086 8 Br -0.8369549 -0.0003382 0.0000000 -0.0003382 -0.8369549 0.0000000 0.0000000 0.0000000 -0.7906086 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 5136/5136 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 354 Number of blocks in projector: 354 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 126 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 93 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 74 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 61 Use standard eigh solver. Tree of FC basis block matrices: - (354, 346), data: False |-- (61, 59), data: True |-- (74, 72), data: True |-- (93, 91), data: True |-- (126, 124), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 80 / 80 - Time: 0.279 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.290 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 384/384 Permutation basis: 5136/5136 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 354 Number of blocks in projector: 354 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 126 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 93 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 74 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 61 Use standard eigh solver. Tree of FC basis block matrices: - (354, 346), data: False |-- (61, 59), data: True |-- (74, 72), data: True |-- (93, 91), data: True |-- (126, 124), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:43:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:43:09]------------------------- 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): [4 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/ncm (138) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.110783090000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.110783090000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.873262009999999 Atomic positions (fractional): 1 Au 0.25000000000000 0.75000000000000 0.75000000000000 196.967 2 Au 0.75000000000000 0.75000000000000 0.25000000000000 196.967 3 Au 0.25000000000000 0.25000000000000 0.25000000000000 196.967 4 Au 0.75000000000000 0.25000000000000 0.75000000000000 196.967 5 Br 0.50000000000000 0.00000000000000 0.90503940310374 79.904 6 Br 0.50000000000000 0.00000000000000 0.40503940310374 79.904 7 Br 0.00000000000000 0.50000000000000 0.09496059689626 79.904 8 Br 0.00000000000000 0.50000000000000 0.59496059689626 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.443132360000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.443132360000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.873262009999999 Atomic positions (fractional): 1 Au 0.06250000000000 0.18750000000000 0.75000000000000 196.967 > 1 2 Au 0.31250000000000 0.18750000000000 0.75000000000000 196.967 > 1 3 Au 0.56250000000000 0.18750000000000 0.75000000000000 196.967 > 1 4 Au 0.81250000000000 0.18750000000000 0.75000000000000 196.967 > 1 5 Au 0.06250000000000 0.43750000000000 0.75000000000000 196.967 > 1 6 Au 0.31250000000000 0.43750000000000 0.75000000000000 196.967 > 1 7 Au 0.56250000000000 0.43750000000000 0.75000000000000 196.967 > 1 8 Au 0.81250000000000 0.43750000000000 0.75000000000000 196.967 > 1 9 Au 0.06250000000000 0.68750000000000 0.75000000000000 196.967 > 1 10 Au 0.31250000000000 0.68750000000000 0.75000000000000 196.967 > 1 11 Au 0.56250000000000 0.68750000000000 0.75000000000000 196.967 > 1 12 Au 0.81250000000000 0.68750000000000 0.75000000000000 196.967 > 1 13 Au 0.06250000000000 0.93750000000000 0.75000000000000 196.967 > 1 14 Au 0.31250000000000 0.93750000000000 0.75000000000000 196.967 > 1 15 Au 0.56250000000000 0.93750000000000 0.75000000000000 196.967 > 1 16 Au 0.81250000000000 0.93750000000000 0.75000000000000 196.967 > 1 17 Au 0.18750000000000 0.18750000000000 0.25000000000000 196.967 > 17 18 Au 0.43750000000000 0.18750000000000 0.25000000000000 196.967 > 17 19 Au 0.68750000000000 0.18750000000000 0.25000000000000 196.967 > 17 20 Au 0.93750000000000 0.18750000000000 0.25000000000000 196.967 > 17 21 Au 0.18750000000000 0.43750000000000 0.25000000000000 196.967 > 17 22 Au 0.43750000000000 0.43750000000000 0.25000000000000 196.967 > 17 23 Au 0.68750000000000 0.43750000000000 0.25000000000000 196.967 > 17 24 Au 0.93750000000000 0.43750000000000 0.25000000000000 196.967 > 17 25 Au 0.18750000000000 0.68750000000000 0.25000000000000 196.967 > 17 26 Au 0.43750000000000 0.68750000000000 0.25000000000000 196.967 > 17 27 Au 0.68750000000000 0.68750000000000 0.25000000000000 196.967 > 17 28 Au 0.93750000000000 0.68750000000000 0.25000000000000 196.967 > 17 29 Au 0.18750000000000 0.93750000000000 0.25000000000000 196.967 > 17 30 Au 0.43750000000000 0.93750000000000 0.25000000000000 196.967 > 17 31 Au 0.68750000000000 0.93750000000000 0.25000000000000 196.967 > 17 32 Au 0.93750000000000 0.93750000000000 0.25000000000000 196.967 > 17 33 Au 0.06250000000000 0.06250000000000 0.25000000000000 196.967 > 33 34 Au 0.31250000000000 0.06250000000000 0.25000000000000 196.967 > 33 35 Au 0.56250000000000 0.06250000000000 0.25000000000000 196.967 > 33 36 Au 0.81250000000000 0.06250000000000 0.25000000000000 196.967 > 33 37 Au 0.06250000000000 0.31250000000000 0.25000000000000 196.967 > 33 38 Au 0.31250000000000 0.31250000000000 0.25000000000000 196.967 > 33 39 Au 0.56250000000000 0.31250000000000 0.25000000000000 196.967 > 33 40 Au 0.81250000000000 0.31250000000000 0.25000000000000 196.967 > 33 41 Au 0.06250000000000 0.56250000000000 0.25000000000000 196.967 > 33 42 Au 0.31250000000000 0.56250000000000 0.25000000000000 196.967 > 33 43 Au 0.56250000000000 0.56250000000000 0.25000000000000 196.967 > 33 44 Au 0.81250000000000 0.56250000000000 0.25000000000000 196.967 > 33 45 Au 0.06250000000000 0.81250000000000 0.25000000000000 196.967 > 33 46 Au 0.31250000000000 0.81250000000000 0.25000000000000 196.967 > 33 47 Au 0.56250000000000 0.81250000000000 0.25000000000000 196.967 > 33 48 Au 0.81250000000000 0.81250000000000 0.25000000000000 196.967 > 33 49 Au 0.18750000000000 0.06250000000000 0.75000000000000 196.967 > 49 50 Au 0.43750000000000 0.06250000000000 0.75000000000000 196.967 > 49 51 Au 0.68750000000000 0.06250000000000 0.75000000000000 196.967 > 49 52 Au 0.93750000000000 0.06250000000000 0.75000000000000 196.967 > 49 53 Au 0.18750000000000 0.31250000000000 0.75000000000000 196.967 > 49 54 Au 0.43750000000000 0.31250000000000 0.75000000000000 196.967 > 49 55 Au 0.68750000000000 0.31250000000000 0.75000000000000 196.967 > 49 56 Au 0.93750000000000 0.31250000000000 0.75000000000000 196.967 > 49 57 Au 0.18750000000000 0.56250000000000 0.75000000000000 196.967 > 49 58 Au 0.43750000000000 0.56250000000000 0.75000000000000 196.967 > 49 59 Au 0.68750000000000 0.56250000000000 0.75000000000000 196.967 > 49 60 Au 0.93750000000000 0.56250000000000 0.75000000000000 196.967 > 49 61 Au 0.18750000000000 0.81250000000000 0.75000000000000 196.967 > 49 62 Au 0.43750000000000 0.81250000000000 0.75000000000000 196.967 > 49 63 Au 0.68750000000000 0.81250000000000 0.75000000000000 196.967 > 49 64 Au 0.93750000000000 0.81250000000000 0.75000000000000 196.967 > 49 65 Br 0.12500000000000 0.00000000000000 0.90503940310374 79.904 > 65 66 Br 0.37500000000000 0.00000000000000 0.90503940310374 79.904 > 65 67 Br 0.62500000000000 0.00000000000000 0.90503940310374 79.904 > 65 68 Br 0.87500000000000 0.00000000000000 0.90503940310374 79.904 > 65 69 Br 0.12500000000000 0.25000000000000 0.90503940310374 79.904 > 65 70 Br 0.37500000000000 0.25000000000000 0.90503940310374 79.904 > 65 71 Br 0.62500000000000 0.25000000000000 0.90503940310374 79.904 > 65 72 Br 0.87500000000000 0.25000000000000 0.90503940310374 79.904 > 65 73 Br 0.12500000000000 0.50000000000000 0.90503940310374 79.904 > 65 74 Br 0.37500000000000 0.50000000000000 0.90503940310374 79.904 > 65 75 Br 0.62500000000000 0.50000000000000 0.90503940310374 79.904 > 65 76 Br 0.87500000000000 0.50000000000000 0.90503940310374 79.904 > 65 77 Br 0.12500000000000 0.75000000000000 0.90503940310374 79.904 > 65 78 Br 0.37500000000000 0.75000000000000 0.90503940310374 79.904 > 65 79 Br 0.62500000000000 0.75000000000000 0.90503940310374 79.904 > 65 80 Br 0.87500000000000 0.75000000000000 0.90503940310374 79.904 > 65 81 Br 0.12500000000000 0.00000000000000 0.40503940310374 79.904 > 81 82 Br 0.37500000000000 0.00000000000000 0.40503940310374 79.904 > 81 83 Br 0.62500000000000 0.00000000000000 0.40503940310374 79.904 > 81 84 Br 0.87500000000000 0.00000000000000 0.40503940310374 79.904 > 81 85 Br 0.12500000000000 0.25000000000000 0.40503940310374 79.904 > 81 86 Br 0.37500000000000 0.25000000000000 0.40503940310374 79.904 > 81 87 Br 0.62500000000000 0.25000000000000 0.40503940310374 79.904 > 81 88 Br 0.87500000000000 0.25000000000000 0.40503940310374 79.904 > 81 89 Br 0.12500000000000 0.50000000000000 0.40503940310374 79.904 > 81 90 Br 0.37500000000000 0.50000000000000 0.40503940310374 79.904 > 81 91 Br 0.62500000000000 0.50000000000000 0.40503940310374 79.904 > 81 92 Br 0.87500000000000 0.50000000000000 0.40503940310374 79.904 > 81 93 Br 0.12500000000000 0.75000000000000 0.40503940310374 79.904 > 81 94 Br 0.37500000000000 0.75000000000000 0.40503940310374 79.904 > 81 95 Br 0.62500000000000 0.75000000000000 0.40503940310374 79.904 > 81 96 Br 0.87500000000000 0.75000000000000 0.40503940310374 79.904 > 81 97 Br 0.00000000000000 0.12500000000000 0.09496059689626 79.904 > 97 98 Br 0.25000000000000 0.12500000000000 0.09496059689626 79.904 > 97 99 Br 0.50000000000000 0.12500000000000 0.09496059689626 79.904 > 97 100 Br 0.75000000000000 0.12500000000000 0.09496059689626 79.904 > 97 101 Br 0.00000000000000 0.37500000000000 0.09496059689626 79.904 > 97 102 Br 0.25000000000000 0.37500000000000 0.09496059689626 79.904 > 97 103 Br 0.50000000000000 0.37500000000000 0.09496059689626 79.904 > 97 104 Br 0.75000000000000 0.37500000000000 0.09496059689626 79.904 > 97 105 Br 0.00000000000000 0.62500000000000 0.09496059689626 79.904 > 97 106 Br 0.25000000000000 0.62500000000000 0.09496059689626 79.904 > 97 107 Br 0.50000000000000 0.62500000000000 0.09496059689626 79.904 > 97 108 Br 0.75000000000000 0.62500000000000 0.09496059689626 79.904 > 97 109 Br 0.00000000000000 0.87500000000000 0.09496059689626 79.904 > 97 110 Br 0.25000000000000 0.87500000000000 0.09496059689626 79.904 > 97 111 Br 0.50000000000000 0.87500000000000 0.09496059689626 79.904 > 97 112 Br 0.75000000000000 0.87500000000000 0.09496059689626 79.904 > 97 113 Br 0.00000000000000 0.12500000000000 0.59496059689626 79.904 > 113 114 Br 0.25000000000000 0.12500000000000 0.59496059689626 79.904 > 113 115 Br 0.50000000000000 0.12500000000000 0.59496059689626 79.904 > 113 116 Br 0.75000000000000 0.12500000000000 0.59496059689626 79.904 > 113 117 Br 0.00000000000000 0.37500000000000 0.59496059689626 79.904 > 113 118 Br 0.25000000000000 0.37500000000000 0.59496059689626 79.904 > 113 119 Br 0.50000000000000 0.37500000000000 0.59496059689626 79.904 > 113 120 Br 0.75000000000000 0.37500000000000 0.59496059689626 79.904 > 113 121 Br 0.00000000000000 0.62500000000000 0.59496059689626 79.904 > 113 122 Br 0.25000000000000 0.62500000000000 0.59496059689626 79.904 > 113 123 Br 0.50000000000000 0.62500000000000 0.59496059689626 79.904 > 113 124 Br 0.75000000000000 0.62500000000000 0.59496059689626 79.904 > 113 125 Br 0.00000000000000 0.87500000000000 0.59496059689626 79.904 > 113 126 Br 0.25000000000000 0.87500000000000 0.59496059689626 79.904 > 113 127 Br 0.50000000000000 0.87500000000000 0.59496059689626 79.904 > 113 128 Br 0.75000000000000 0.87500000000000 0.59496059689626 79.904 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 7.4040435 0.0000000 0.0000000 0.0000000 7.4040435 0.0000000 0.0000000 0.0000000 5.0401096 -------------------------- Born effective charges -------------------------- 1 Au 0.8369549 0.0574957 0.4126299 0.0574957 0.8369549 0.4126299 0.2526245 0.2526245 0.7906086 2 Au 0.8369549 -0.0574957 -0.4126299 -0.0574957 0.8369549 0.4126299 -0.2526245 0.2526245 0.7906086 3 Au 0.8369549 -0.0574957 0.4126299 -0.0574957 0.8369549 -0.4126299 0.2526245 -0.2526245 0.7906086 4 Au 0.8369549 0.0574957 -0.4126299 0.0574957 0.8369549 -0.4126299 -0.2526245 -0.2526245 0.7906086 5 Br -0.8369549 -0.0003382 0.0000000 -0.0003382 -0.8369549 0.0000000 0.0000000 0.0000000 -0.7906086 6 Br -0.8369549 0.0003382 0.0000000 0.0003382 -0.8369549 0.0000000 0.0000000 0.0000000 -0.7906086 7 Br -0.8369549 0.0003382 0.0000000 0.0003382 -0.8369549 0.0000000 0.0000000 0.0000000 -0.7906086 8 Br -0.8369549 -0.0003382 0.0000000 -0.0003382 -0.8369549 0.0000000 0.0000000 0.0000000 -0.7906086 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xzy) -0.00000000 (xzy) -0.00000000 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yz) 0.00000000 (yz) 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 09:43:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:43:16]------------------------- 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): [4 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4_2/ncm (138) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.110783090000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.110783090000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.873262009999999 Atomic positions (fractional): 1 Au 0.25000000000000 0.75000000000000 0.75000000000000 196.967 2 Au 0.75000000000000 0.75000000000000 0.25000000000000 196.967 3 Au 0.25000000000000 0.25000000000000 0.25000000000000 196.967 4 Au 0.75000000000000 0.25000000000000 0.75000000000000 196.967 5 Br 0.50000000000000 0.00000000000000 0.90503940310374 79.904 6 Br 0.50000000000000 0.00000000000000 0.40503940310374 79.904 7 Br 0.00000000000000 0.50000000000000 0.09496059689626 79.904 8 Br 0.00000000000000 0.50000000000000 0.59496059689626 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.443132360000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.443132360000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.873262009999999 Atomic positions (fractional): 1 Au 0.06250000000000 0.18750000000000 0.75000000000000 196.967 > 1 2 Au 0.31250000000000 0.18750000000000 0.75000000000000 196.967 > 1 3 Au 0.56250000000000 0.18750000000000 0.75000000000000 196.967 > 1 4 Au 0.81250000000000 0.18750000000000 0.75000000000000 196.967 > 1 5 Au 0.06250000000000 0.43750000000000 0.75000000000000 196.967 > 1 6 Au 0.31250000000000 0.43750000000000 0.75000000000000 196.967 > 1 7 Au 0.56250000000000 0.43750000000000 0.75000000000000 196.967 > 1 8 Au 0.81250000000000 0.43750000000000 0.75000000000000 196.967 > 1 9 Au 0.06250000000000 0.68750000000000 0.75000000000000 196.967 > 1 10 Au 0.31250000000000 0.68750000000000 0.75000000000000 196.967 > 1 11 Au 0.56250000000000 0.68750000000000 0.75000000000000 196.967 > 1 12 Au 0.81250000000000 0.68750000000000 0.75000000000000 196.967 > 1 13 Au 0.06250000000000 0.93750000000000 0.75000000000000 196.967 > 1 14 Au 0.31250000000000 0.93750000000000 0.75000000000000 196.967 > 1 15 Au 0.56250000000000 0.93750000000000 0.75000000000000 196.967 > 1 16 Au 0.81250000000000 0.93750000000000 0.75000000000000 196.967 > 1 17 Au 0.18750000000000 0.18750000000000 0.25000000000000 196.967 > 17 18 Au 0.43750000000000 0.18750000000000 0.25000000000000 196.967 > 17 19 Au 0.68750000000000 0.18750000000000 0.25000000000000 196.967 > 17 20 Au 0.93750000000000 0.18750000000000 0.25000000000000 196.967 > 17 21 Au 0.18750000000000 0.43750000000000 0.25000000000000 196.967 > 17 22 Au 0.43750000000000 0.43750000000000 0.25000000000000 196.967 > 17 23 Au 0.68750000000000 0.43750000000000 0.25000000000000 196.967 > 17 24 Au 0.93750000000000 0.43750000000000 0.25000000000000 196.967 > 17 25 Au 0.18750000000000 0.68750000000000 0.25000000000000 196.967 > 17 26 Au 0.43750000000000 0.68750000000000 0.25000000000000 196.967 > 17 27 Au 0.68750000000000 0.68750000000000 0.25000000000000 196.967 > 17 28 Au 0.93750000000000 0.68750000000000 0.25000000000000 196.967 > 17 29 Au 0.18750000000000 0.93750000000000 0.25000000000000 196.967 > 17 30 Au 0.43750000000000 0.93750000000000 0.25000000000000 196.967 > 17 31 Au 0.68750000000000 0.93750000000000 0.25000000000000 196.967 > 17 32 Au 0.93750000000000 0.93750000000000 0.25000000000000 196.967 > 17 33 Au 0.06250000000000 0.06250000000000 0.25000000000000 196.967 > 33 34 Au 0.31250000000000 0.06250000000000 0.25000000000000 196.967 > 33 35 Au 0.56250000000000 0.06250000000000 0.25000000000000 196.967 > 33 36 Au 0.81250000000000 0.06250000000000 0.25000000000000 196.967 > 33 37 Au 0.06250000000000 0.31250000000000 0.25000000000000 196.967 > 33 38 Au 0.31250000000000 0.31250000000000 0.25000000000000 196.967 > 33 39 Au 0.56250000000000 0.31250000000000 0.25000000000000 196.967 > 33 40 Au 0.81250000000000 0.31250000000000 0.25000000000000 196.967 > 33 41 Au 0.06250000000000 0.56250000000000 0.25000000000000 196.967 > 33 42 Au 0.31250000000000 0.56250000000000 0.25000000000000 196.967 > 33 43 Au 0.56250000000000 0.56250000000000 0.25000000000000 196.967 > 33 44 Au 0.81250000000000 0.56250000000000 0.25000000000000 196.967 > 33 45 Au 0.06250000000000 0.81250000000000 0.25000000000000 196.967 > 33 46 Au 0.31250000000000 0.81250000000000 0.25000000000000 196.967 > 33 47 Au 0.56250000000000 0.81250000000000 0.25000000000000 196.967 > 33 48 Au 0.81250000000000 0.81250000000000 0.25000000000000 196.967 > 33 49 Au 0.18750000000000 0.06250000000000 0.75000000000000 196.967 > 49 50 Au 0.43750000000000 0.06250000000000 0.75000000000000 196.967 > 49 51 Au 0.68750000000000 0.06250000000000 0.75000000000000 196.967 > 49 52 Au 0.93750000000000 0.06250000000000 0.75000000000000 196.967 > 49 53 Au 0.18750000000000 0.31250000000000 0.75000000000000 196.967 > 49 54 Au 0.43750000000000 0.31250000000000 0.75000000000000 196.967 > 49 55 Au 0.68750000000000 0.31250000000000 0.75000000000000 196.967 > 49 56 Au 0.93750000000000 0.31250000000000 0.75000000000000 196.967 > 49 57 Au 0.18750000000000 0.56250000000000 0.75000000000000 196.967 > 49 58 Au 0.43750000000000 0.56250000000000 0.75000000000000 196.967 > 49 59 Au 0.68750000000000 0.56250000000000 0.75000000000000 196.967 > 49 60 Au 0.93750000000000 0.56250000000000 0.75000000000000 196.967 > 49 61 Au 0.18750000000000 0.81250000000000 0.75000000000000 196.967 > 49 62 Au 0.43750000000000 0.81250000000000 0.75000000000000 196.967 > 49 63 Au 0.68750000000000 0.81250000000000 0.75000000000000 196.967 > 49 64 Au 0.93750000000000 0.81250000000000 0.75000000000000 196.967 > 49 65 Br 0.12500000000000 0.00000000000000 0.90503940310374 79.904 > 65 66 Br 0.37500000000000 0.00000000000000 0.90503940310374 79.904 > 65 67 Br 0.62500000000000 0.00000000000000 0.90503940310374 79.904 > 65 68 Br 0.87500000000000 0.00000000000000 0.90503940310374 79.904 > 65 69 Br 0.12500000000000 0.25000000000000 0.90503940310374 79.904 > 65 70 Br 0.37500000000000 0.25000000000000 0.90503940310374 79.904 > 65 71 Br 0.62500000000000 0.25000000000000 0.90503940310374 79.904 > 65 72 Br 0.87500000000000 0.25000000000000 0.90503940310374 79.904 > 65 73 Br 0.12500000000000 0.50000000000000 0.90503940310374 79.904 > 65 74 Br 0.37500000000000 0.50000000000000 0.90503940310374 79.904 > 65 75 Br 0.62500000000000 0.50000000000000 0.90503940310374 79.904 > 65 76 Br 0.87500000000000 0.50000000000000 0.90503940310374 79.904 > 65 77 Br 0.12500000000000 0.75000000000000 0.90503940310374 79.904 > 65 78 Br 0.37500000000000 0.75000000000000 0.90503940310374 79.904 > 65 79 Br 0.62500000000000 0.75000000000000 0.90503940310374 79.904 > 65 80 Br 0.87500000000000 0.75000000000000 0.90503940310374 79.904 > 65 81 Br 0.12500000000000 0.00000000000000 0.40503940310374 79.904 > 81 82 Br 0.37500000000000 0.00000000000000 0.40503940310374 79.904 > 81 83 Br 0.62500000000000 0.00000000000000 0.40503940310374 79.904 > 81 84 Br 0.87500000000000 0.00000000000000 0.40503940310374 79.904 > 81 85 Br 0.12500000000000 0.25000000000000 0.40503940310374 79.904 > 81 86 Br 0.37500000000000 0.25000000000000 0.40503940310374 79.904 > 81 87 Br 0.62500000000000 0.25000000000000 0.40503940310374 79.904 > 81 88 Br 0.87500000000000 0.25000000000000 0.40503940310374 79.904 > 81 89 Br 0.12500000000000 0.50000000000000 0.40503940310374 79.904 > 81 90 Br 0.37500000000000 0.50000000000000 0.40503940310374 79.904 > 81 91 Br 0.62500000000000 0.50000000000000 0.40503940310374 79.904 > 81 92 Br 0.87500000000000 0.50000000000000 0.40503940310374 79.904 > 81 93 Br 0.12500000000000 0.75000000000000 0.40503940310374 79.904 > 81 94 Br 0.37500000000000 0.75000000000000 0.40503940310374 79.904 > 81 95 Br 0.62500000000000 0.75000000000000 0.40503940310374 79.904 > 81 96 Br 0.87500000000000 0.75000000000000 0.40503940310374 79.904 > 81 97 Br 0.00000000000000 0.12500000000000 0.09496059689626 79.904 > 97 98 Br 0.25000000000000 0.12500000000000 0.09496059689626 79.904 > 97 99 Br 0.50000000000000 0.12500000000000 0.09496059689626 79.904 > 97 100 Br 0.75000000000000 0.12500000000000 0.09496059689626 79.904 > 97 101 Br 0.00000000000000 0.37500000000000 0.09496059689626 79.904 > 97 102 Br 0.25000000000000 0.37500000000000 0.09496059689626 79.904 > 97 103 Br 0.50000000000000 0.37500000000000 0.09496059689626 79.904 > 97 104 Br 0.75000000000000 0.37500000000000 0.09496059689626 79.904 > 97 105 Br 0.00000000000000 0.62500000000000 0.09496059689626 79.904 > 97 106 Br 0.25000000000000 0.62500000000000 0.09496059689626 79.904 > 97 107 Br 0.50000000000000 0.62500000000000 0.09496059689626 79.904 > 97 108 Br 0.75000000000000 0.62500000000000 0.09496059689626 79.904 > 97 109 Br 0.00000000000000 0.87500000000000 0.09496059689626 79.904 > 97 110 Br 0.25000000000000 0.87500000000000 0.09496059689626 79.904 > 97 111 Br 0.50000000000000 0.87500000000000 0.09496059689626 79.904 > 97 112 Br 0.75000000000000 0.87500000000000 0.09496059689626 79.904 > 97 113 Br 0.00000000000000 0.12500000000000 0.59496059689626 79.904 > 113 114 Br 0.25000000000000 0.12500000000000 0.59496059689626 79.904 > 113 115 Br 0.50000000000000 0.12500000000000 0.59496059689626 79.904 > 113 116 Br 0.75000000000000 0.12500000000000 0.59496059689626 79.904 > 113 117 Br 0.00000000000000 0.37500000000000 0.59496059689626 79.904 > 113 118 Br 0.25000000000000 0.37500000000000 0.59496059689626 79.904 > 113 119 Br 0.50000000000000 0.37500000000000 0.59496059689626 79.904 > 113 120 Br 0.75000000000000 0.37500000000000 0.59496059689626 79.904 > 113 121 Br 0.00000000000000 0.62500000000000 0.59496059689626 79.904 > 113 122 Br 0.25000000000000 0.62500000000000 0.59496059689626 79.904 > 113 123 Br 0.50000000000000 0.62500000000000 0.59496059689626 79.904 > 113 124 Br 0.75000000000000 0.62500000000000 0.59496059689626 79.904 > 113 125 Br 0.00000000000000 0.87500000000000 0.59496059689626 79.904 > 113 126 Br 0.25000000000000 0.87500000000000 0.59496059689626 79.904 > 113 127 Br 0.50000000000000 0.87500000000000 0.59496059689626 79.904 > 113 128 Br 0.75000000000000 0.87500000000000 0.59496059689626 79.904 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 7.4040435 0.0000000 0.0000000 0.0000000 7.4040435 0.0000000 0.0000000 0.0000000 5.0401096 -------------------------- Born effective charges -------------------------- 1 Au 0.8369549 0.0574957 0.4126299 0.0574957 0.8369549 0.4126299 0.2526245 0.2526245 0.7906086 2 Au 0.8369549 -0.0574957 -0.4126299 -0.0574957 0.8369549 0.4126299 -0.2526245 0.2526245 0.7906086 3 Au 0.8369549 -0.0574957 0.4126299 -0.0574957 0.8369549 -0.4126299 0.2526245 -0.2526245 0.7906086 4 Au 0.8369549 0.0574957 -0.4126299 0.0574957 0.8369549 -0.4126299 -0.2526245 -0.2526245 0.7906086 5 Br -0.8369549 -0.0003382 0.0000000 -0.0003382 -0.8369549 0.0000000 0.0000000 0.0000000 -0.7906086 6 Br -0.8369549 0.0003382 0.0000000 0.0003382 -0.8369549 0.0000000 0.0000000 0.0000000 -0.7906086 7 Br -0.8369549 0.0003382 0.0000000 0.0003382 -0.8369549 0.0000000 0.0000000 0.0000000 -0.7906086 8 Br -0.8369549 -0.0003382 0.0000000 -0.0003382 -0.8369549 0.0000000 0.0000000 0.0000000 -0.7906086 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xzy) -0.00000000 (xzy) -0.00000000 (xyz) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 12 12 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.69, Number of G-points: 289, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.430 ( -0.000 0.000 0.000) 0.000 0.430 ( 0.000 -0.000 0.000) 0.000 0.644 ( 0.000 0.000 -0.000) 0.000 1.179 ( -0.000 0.000 0.000) 0.000 1.179 ( 0.000 0.000 -0.000) 0.000 1.620 ( -0.000 -0.000 0.000) 0.000 1.620 ( 0.000 0.000 0.000) 0.000 1.898 ( 0.000 0.000 0.000) 0.000 1.898 ( 0.000 0.000 0.000) 0.000 2.504 ( 0.000 0.000 0.000) 0.000 2.565 ( 0.000 0.000 -0.000) 0.000 2.848 ( -0.000 0.000 -0.000) 0.000 2.853 ( -0.000 0.000 0.000) 0.000 3.647 ( 0.000 0.000 0.000) 0.000 3.647 ( -0.000 -0.000 0.000) 0.000 5.413 ( 0.000 0.000 -0.000) 0.000 5.413 ( 0.000 0.000 -0.000) 0.000 5.713 ( 0.000 0.000 0.000) 0.000 5.821 ( -0.000 0.000 -0.000) 0.000 7.080 ( -0.000 0.000 0.000) 0.000 7.293 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.163 ( 8.160 0.000 0.000) 8.160 0.262 ( 12.489 0.000 0.000) 12.489 0.370 ( 17.484 0.000 0.000) 17.484 0.507 ( 7.318 0.000 0.000) 7.318 0.554 ( 10.637 0.000 0.000) 10.637 0.615 ( -2.457 0.000 0.000) 2.457 1.209 ( 2.868 0.000 0.000) 2.868 1.234 ( 4.831 0.000 0.000) 4.831 1.609 ( -1.098 0.000 0.000) 1.098 1.627 ( -0.964 0.000 0.000) 0.964 1.935 ( 3.378 0.000 0.000) 3.378 2.062 ( 0.484 0.000 0.000) 0.484 2.478 ( -2.530 0.000 0.000) 2.530 2.532 ( -3.152 0.000 0.000) 3.152 2.822 ( -2.497 0.000 0.000) 2.497 2.826 ( -2.614 0.000 0.000) 2.614 3.678 ( 3.057 0.000 0.000) 3.057 3.686 ( 3.736 0.000 0.000) 3.736 5.330 ( -6.977 0.000 0.000) 6.977 5.370 ( -8.963 0.000 0.000) 8.963 5.786 ( 6.154 0.000 0.000) 6.154 5.924 ( 7.999 0.000 0.000) 7.999 7.072 ( -0.802 0.000 0.000) 0.802 7.270 ( -2.240 0.000 0.000) 2.240 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.332 ( 8.521 0.000 0.000) 8.521 0.502 ( 11.133 0.000 0.000) 11.133 0.570 ( -1.380 0.000 0.000) 1.380 0.647 ( 10.256 0.000 0.000) 10.256 0.758 ( 16.327 0.000 0.000) 16.327 0.805 ( 13.311 0.000 0.000) 13.311 1.289 ( 4.795 0.000 0.000) 4.795 1.347 ( 5.781 0.000 0.000) 5.781 1.575 ( -2.172 0.000 0.000) 2.172 1.596 ( -2.017 0.000 0.000) 2.017 2.016 ( 4.135 0.000 0.000) 4.135 2.074 ( 0.623 0.000 0.000) 0.623 2.404 ( -4.805 0.000 0.000) 4.805 2.442 ( -5.615 0.000 0.000) 5.615 2.748 ( -4.826 0.000 0.000) 4.826 2.749 ( -4.905 0.000 0.000) 4.905 3.767 ( 5.585 0.000 0.000) 5.585 3.789 ( 6.233 0.000 0.000) 6.233 5.165 ( -8.845 0.000 0.000) 8.845 5.170 ( -10.256 0.000 0.000) 10.256 5.935 ( 8.144 0.000 0.000) 8.144 6.098 ( 8.710 0.000 0.000) 8.710 7.046 ( -1.739 0.000 0.000) 1.739 7.207 ( -3.835 0.000 0.000) 3.835 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.507 ( 8.728 0.000 0.000) 8.728 0.577 ( 2.337 0.000 0.000) 2.337 0.711 ( 9.392 0.000 0.000) 9.392 0.850 ( 9.789 0.000 0.000) 9.789 1.075 ( 12.945 0.000 0.000) 12.945 1.084 ( 15.276 0.000 0.000) 15.276 1.396 ( 5.509 0.000 0.000) 5.509 1.457 ( 4.914 0.000 0.000) 4.914 1.528 ( -2.110 0.000 0.000) 2.110 1.548 ( -2.534 0.000 0.000) 2.534 2.084 ( 0.240 0.000 0.000) 0.240 2.087 ( 2.596 0.000 0.000) 2.596 2.287 ( -6.580 0.000 0.000) 6.580 2.310 ( -7.274 0.000 0.000) 7.274 2.628 ( -6.917 0.000 0.000) 6.917 2.629 ( -6.823 0.000 0.000) 6.823 3.899 ( 7.354 0.000 0.000) 7.354 3.932 ( 7.707 0.000 0.000) 7.707 4.964 ( -9.959 0.000 0.000) 9.959 4.984 ( -8.811 0.000 0.000) 8.811 6.109 ( 8.947 0.000 0.000) 8.947 6.271 ( 8.296 0.000 0.000) 8.296 7.000 ( -2.857 0.000 0.000) 2.857 7.116 ( -5.190 0.000 0.000) 5.190 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.660 ( 5.466 0.000 0.000) 5.466 0.684 ( 8.652 0.000 0.000) 8.652 0.874 ( 6.251 0.000 0.000) 6.251 1.029 ( 7.198 0.000 0.000) 7.198 1.303 ( 8.353 0.000 0.000) 8.353 1.346 ( 8.594 0.000 0.000) 8.594 1.503 ( 4.803 0.000 0.000) 4.803 1.526 ( 3.617 0.000 0.000) 3.617 1.530 ( 3.300 0.000 0.000) 3.300 1.542 ( 3.329 0.000 0.000) 3.329 2.082 ( -0.351 0.000 0.000) 0.351 2.117 ( 0.452 0.000 0.000) 0.452 2.143 ( -7.453 0.000 0.000) 7.453 2.154 ( -7.868 0.000 0.000) 7.868 2.470 ( -8.527 0.000 0.000) 8.527 2.475 ( -8.342 0.000 0.000) 8.342 4.060 ( 8.328 0.000 0.000) 8.328 4.098 ( 8.594 0.000 0.000) 8.594 4.769 ( -9.307 0.000 0.000) 9.307 4.809 ( -8.500 0.000 0.000) 8.500 6.295 ( 9.342 0.000 0.000) 9.342 6.433 ( 7.709 0.000 0.000) 7.709 6.930 ( -4.077 0.000 0.000) 4.077 6.996 ( -6.637 0.000 0.000) 6.637 ======================= Grid point 5 (6/84) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.782 ( 6.137 0.000 0.000) 6.137 0.855 ( 8.145 0.000 0.000) 8.145 0.943 ( 0.198 0.000 0.000) 0.198 1.097 ( -1.238 0.000 0.000) 1.238 1.417 ( 4.876 0.000 0.000) 4.876 1.442 ( 4.589 0.000 0.000) 4.589 1.573 ( 1.519 0.000 0.000) 1.519 1.579 ( -0.196 0.000 0.000) 0.196 1.688 ( 10.163 0.000 0.000) 10.163 1.705 ( 10.405 0.000 0.000) 10.405 1.997 ( -6.556 0.000 0.000) 6.556 2.004 ( -6.657 0.000 0.000) 6.657 2.078 ( 0.436 0.000 0.000) 0.436 2.115 ( -0.089 0.000 0.000) 0.089 2.291 ( -8.732 0.000 0.000) 8.732 2.297 ( -8.965 0.000 0.000) 8.965 4.233 ( 8.653 0.000 0.000) 8.653 4.277 ( 8.990 0.000 0.000) 8.990 4.586 ( -8.828 0.000 0.000) 8.828 4.637 ( -8.597 0.000 0.000) 8.597 6.486 ( 9.426 0.000 0.000) 9.426 6.583 ( 7.051 0.000 0.000) 7.051 6.835 ( -5.251 0.000 0.000) 5.251 6.847 ( -8.021 0.000 0.000) 8.021 ======================= Grid point 6 (7/84) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( -4.473 0.000 0.000) 4.473 0.893 ( 4.473 0.000 0.000) 4.473 1.007 ( -6.563 0.000 0.000) 6.563 1.007 ( 6.563 0.000 0.000) 6.563 1.523 ( -4.887 0.000 0.000) 4.887 1.523 ( 4.887 0.000 0.000) 4.887 1.545 ( -4.218 0.000 0.000) 4.218 1.545 ( 4.218 0.000 0.000) 4.218 1.873 ( -7.345 0.000 0.000) 7.345 1.873 ( 7.345 0.000 0.000) 7.345 1.877 ( -6.213 0.000 0.000) 6.213 1.877 ( 6.213 0.000 0.000) 6.213 2.135 ( -5.935 0.000 0.000) 5.935 2.135 ( 5.935 0.000 0.000) 5.935 2.148 ( -4.349 0.000 0.000) 4.349 2.148 ( 4.349 0.000 0.000) 4.349 4.409 ( -8.682 0.000 0.000) 8.682 4.409 ( 8.682 0.000 0.000) 8.682 4.459 ( -8.913 0.000 0.000) 8.913 4.459 ( 8.913 0.000 0.000) 8.913 6.673 ( -9.014 0.000 0.000) 9.014 6.673 ( 9.014 0.000 0.000) 9.014 6.718 ( -6.253 0.000 0.000) 6.253 6.718 ( 6.253 0.000 0.000) 6.253 ======================= Grid point 14 (8/84) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.195 ( 4.978 4.978 0.000) 7.040 0.234 ( 6.062 6.062 0.000) 8.574 0.476 ( 2.176 2.176 0.000) 3.078 0.587 ( 12.490 12.490 0.000) 17.663 0.590 ( -1.986 -1.986 0.000) 2.809 0.743 ( 13.053 13.053 0.000) 18.460 1.235 ( 2.301 2.301 0.000) 3.254 1.292 ( 5.205 5.205 0.000) 7.361 1.605 ( -1.556 -1.556 0.000) 2.200 1.612 ( -0.399 -0.399 0.000) 0.564 1.908 ( 0.343 0.343 0.000) 0.486 2.122 ( 2.776 2.776 0.000) 3.925 2.429 ( -4.364 -4.364 0.000) 6.171 2.527 ( -1.042 -1.042 0.000) 1.474 2.737 ( -5.400 -5.400 0.000) 7.637 2.860 ( 0.469 0.469 0.000) 0.664 3.675 ( 1.307 1.307 0.000) 1.849 3.756 ( 5.088 5.088 0.000) 7.195 5.198 ( -9.096 -9.096 0.000) 12.864 5.436 ( 1.152 1.152 0.000) 1.628 5.707 ( -1.671 -1.671 0.000) 2.364 6.057 ( 8.524 8.524 0.000) 12.055 7.058 ( -1.400 -1.400 0.000) 1.980 7.253 ( -1.596 -1.596 0.000) 2.257 ======================= Grid point 15 (9/84) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 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| 0.380 ( 7.924 4.455 0.000) 9.091 0.400 ( 11.984 -4.746 0.000) 12.890 0.558 ( -0.583 -0.792 0.000) 0.983 0.595 ( 8.755 -3.504 0.000) 9.431 0.825 ( 10.843 8.911 0.000) 14.035 1.037 ( 15.264 14.333 0.000) 20.938 1.297 ( 3.664 1.303 0.000) 3.889 1.419 ( 6.763 6.001 0.000) 9.041 1.561 ( -2.391 -1.301 0.000) 2.722 1.596 ( -1.358 -0.106 0.000) 1.362 1.941 ( 2.167 -3.082 0.000) 3.767 2.166 ( 1.844 4.723 0.000) 5.070 2.314 ( -6.723 -6.236 0.000) 9.170 2.482 ( -3.358 1.452 0.000) 3.659 2.609 ( -7.208 -7.835 0.000) 10.646 2.843 ( -2.129 3.442 0.000) 4.047 3.731 ( 4.056 -0.756 0.000) 4.126 3.883 ( 7.266 6.288 0.000) 9.609 5.009 ( -9.299 -7.834 0.000) 12.159 5.340 ( -8.476 9.136 0.000) 12.463 5.794 ( 8.054 -9.418 0.000) 12.392 6.229 ( 8.361 8.585 0.000) 11.983 7.014 ( -2.958 -3.033 0.000) 4.237 7.209 ( -2.639 0.042 0.000) 2.639 ======================= Grid point 16 (10/84) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 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| 0.545 ( 7.773 3.135 0.000) 8.382 0.584 ( 3.633 1.140 0.000) 3.808 0.632 ( 10.603 -4.986 0.000) 11.716 0.806 ( 11.571 -5.934 0.000) 13.004 1.018 ( 7.749 4.451 0.000) 8.936 1.343 ( 14.532 14.300 0.000) 20.388 1.377 ( 4.077 0.039 0.000) 4.077 1.524 ( -0.629 0.128 0.000) 0.642 1.551 ( 6.026 7.023 0.000) 9.254 1.557 ( -2.275 0.593 0.000) 2.351 1.977 ( 1.189 -4.470 0.000) 4.625 2.163 ( -7.983 -7.499 0.000) 10.952 2.199 ( 1.285 5.028 0.000) 5.189 2.390 ( -5.760 2.557 0.000) 6.302 2.450 ( -8.188 -8.666 0.000) 11.922 2.775 ( -4.573 6.162 0.000) 7.673 3.834 ( 5.997 -2.591 0.000) 6.532 4.045 ( 8.584 7.188 0.000) 11.196 4.824 ( -8.936 -6.885 0.000) 11.281 5.153 ( -9.508 9.596 0.000) 13.508 5.975 ( 9.408 -9.186 0.000) 13.149 6.395 ( 7.957 8.247 0.000) 11.460 6.937 ( -4.564 -5.071 0.000) 6.823 7.147 ( -3.531 1.987 0.000) 4.052 ======================= Grid point 17 (11/84) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 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| 0.659 ( 5.372 0.223 0.000) 5.376 0.730 ( 8.471 3.995 0.000) 9.366 0.824 ( 8.067 -3.758 0.000) 8.900 1.035 ( 9.148 -2.377 0.000) 9.451 1.124 ( 4.011 -5.718 0.000) 6.985 1.455 ( 3.454 -1.195 0.000) 3.655 1.484 ( -2.369 2.603 0.000) 3.519 1.568 ( 5.362 3.879 0.000) 6.618 1.642 ( 12.345 11.929 0.000) 17.167 1.649 ( 3.048 6.636 0.000) 7.303 1.987 ( -0.140 -4.813 0.000) 4.815 2.006 ( -6.793 -7.038 0.000) 9.781 2.217 ( 0.576 5.343 0.000) 5.374 2.246 ( -8.287 -4.815 0.000) 9.584 2.287 ( -7.872 -0.695 0.000) 7.902 2.660 ( -6.730 8.470 0.000) 10.818 3.969 ( 7.289 -4.113 0.000) 8.370 4.226 ( 9.209 7.831 0.000) 12.088 4.646 ( -8.721 -6.296 0.000) 10.756 4.963 ( -9.131 9.257 0.000) 13.002 6.167 ( 9.390 -8.665 0.000) 12.777 6.552 ( 7.544 7.743 0.000) 10.810 6.829 ( -6.080 -6.811 0.000) 9.130 7.065 ( -4.575 3.726 0.000) 5.900 ======================= Grid point 18 (12/84) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 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| 0.775 ( 5.839 -0.347 0.000) 5.849 0.895 ( 7.565 3.380 0.000) 8.286 0.931 ( 1.362 -1.158 0.000) 1.788 1.078 ( -1.176 -1.890 0.000) 2.225 1.297 ( 9.868 -7.708 0.000) 12.522 1.448 ( 0.083 -0.092 0.000) 0.124 1.502 ( 0.656 -2.471 0.000) 2.556 1.636 ( -4.649 0.138 0.000) 4.651 1.723 ( 9.100 4.436 0.000) 10.123 1.860 ( 7.962 10.348 0.000) 13.057 1.930 ( -0.396 -0.020 0.000) 0.396 1.979 ( -0.244 -4.507 0.000) 4.513 2.077 ( -7.867 -10.265 0.000) 12.933 2.124 ( -8.073 5.844 0.000) 9.966 2.238 ( 2.365 7.180 0.000) 7.559 2.506 ( -8.223 10.096 0.000) 13.021 4.126 ( 8.103 -5.210 0.000) 9.634 4.414 ( 9.276 8.242 0.000) 12.408 4.470 ( -8.656 -6.044 0.000) 10.558 4.781 ( -8.897 8.839 0.000) 12.541 6.354 ( 9.041 -8.488 0.000) 12.401 6.692 ( -7.399 -7.919 0.000) 10.838 6.700 ( 7.089 7.095 0.000) 10.029 6.961 ( -5.624 5.142 0.000) 7.620 ======================= Grid point 19 (13/84) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( -4.611 -0.665 0.000) 4.658 0.885 ( 4.611 -0.665 0.000) 4.658 1.023 ( -4.712 1.211 0.000) 4.865 1.023 ( 4.712 1.211 0.000) 4.865 1.457 ( -5.376 -4.579 0.000) 7.062 1.457 ( 5.376 -4.579 0.000) 7.062 1.514 ( -5.837 -3.056 0.000) 6.589 1.514 ( 5.837 -3.056 0.000) 6.589 1.910 ( -8.343 -0.992 0.000) 8.402 1.910 ( 8.343 -0.992 0.000) 8.402 1.941 ( -1.201 5.685 0.000) 5.810 1.941 ( 1.201 5.685 0.000) 5.810 2.001 ( -3.047 -1.174 0.000) 3.265 2.001 ( 3.047 -1.174 0.000) 3.265 2.341 ( -7.455 10.123 0.000) 12.572 2.341 ( 7.455 10.123 0.000) 12.572 4.295 ( -8.521 -5.805 0.000) 10.310 4.295 ( 8.521 -5.805 0.000) 10.310 4.600 ( -9.043 8.524 0.000) 12.428 4.600 ( 9.043 8.524 0.000) 12.428 6.531 ( -8.401 -8.386 0.000) 11.870 6.531 ( 8.401 -8.386 0.000) 11.870 6.838 ( -6.478 6.250 0.000) 9.001 6.838 ( 6.478 6.250 0.000) 9.001 ======================= Grid point 28 (14/84) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.402 ( 5.136 5.136 0.000) 7.264 0.496 ( 6.298 6.298 0.000) 8.907 0.559 ( 1.600 1.600 0.000) 2.263 0.595 ( 3.473 3.473 0.000) 4.911 1.002 ( 7.770 7.770 0.000) 10.989 1.340 ( 15.205 15.205 0.000) 21.503 1.342 ( 2.904 2.904 0.000) 4.107 1.533 ( -0.914 -0.914 0.000) 1.292 1.562 ( 7.630 7.630 0.000) 10.790 1.589 ( -0.729 -0.729 0.000) 1.031 1.910 ( -0.367 -0.367 0.000) 0.519 2.168 ( -8.068 -8.068 0.000) 11.410 2.241 ( 2.736 2.736 0.000) 3.869 2.434 ( -9.210 -9.210 0.000) 13.025 2.488 ( -0.970 -0.970 0.000) 1.372 2.886 ( 0.806 0.806 0.000) 1.140 3.744 ( 2.031 2.031 0.000) 2.873 4.030 ( 8.092 8.092 0.000) 11.444 4.849 ( -7.885 -7.885 0.000) 11.151 5.503 ( 2.025 2.025 0.000) 2.863 5.631 ( -1.768 -1.768 0.000) 2.501 6.401 ( 8.219 8.219 0.000) 11.624 6.931 ( -4.978 -4.978 0.000) 7.040 7.203 ( -0.735 -0.735 0.000) 1.039 ======================= Grid point 29 (15/84) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 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| 0.564 ( 9.465 -1.132 0.000) 9.532 0.584 ( 3.565 1.460 0.000) 3.853 0.670 ( 7.897 6.474 0.000) 10.212 0.720 ( 8.475 -1.642 0.000) 8.633 1.107 ( 1.959 2.757 0.000) 3.382 1.406 ( 3.306 2.617 0.000) 4.216 1.555 ( 3.819 3.676 0.000) 5.301 1.562 ( -1.726 0.266 0.000) 1.746 1.644 ( 14.161 14.356 0.000) 20.165 1.710 ( 6.386 8.258 0.000) 10.439 1.910 ( 0.101 -2.217 0.000) 2.219 1.996 ( -8.376 -8.846 0.000) 12.182 2.238 ( -9.955 -10.500 0.000) 14.469 2.284 ( 1.699 3.435 0.000) 3.832 2.445 ( -3.203 1.179 0.000) 3.413 2.876 ( -1.861 3.723 0.000) 4.162 3.809 ( 4.232 0.131 0.000) 4.234 4.206 ( 9.131 8.571 0.000) 12.524 4.690 ( -7.925 -6.511 0.000) 10.257 5.361 ( -9.665 10.738 0.000) 14.446 5.780 ( 10.042 -9.875 0.000) 14.084 6.561 ( 7.532 7.935 0.000) 10.941 6.816 ( -6.290 -6.705 0.000) 9.194 7.177 ( -1.900 0.850 0.000) 2.081 ======================= Grid point 30 (16/84) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 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| 0.670 ( 4.819 0.858 0.000) 4.895 0.753 ( 8.797 -2.898 0.000) 9.262 0.833 ( 7.801 5.832 0.000) 9.740 0.922 ( 10.968 -5.301 0.000) 12.182 1.090 ( -2.729 -0.929 0.000) 2.883 1.467 ( 2.398 2.164 0.000) 3.230 1.514 ( -2.869 0.948 0.000) 3.021 1.680 ( 7.571 6.870 0.000) 10.223 1.737 ( -6.222 -1.265 0.000) 6.349 1.906 ( 10.476 11.914 0.000) 15.865 1.909 ( 0.653 -1.695 0.000) 1.817 1.913 ( 2.805 0.958 0.000) 2.964 2.038 ( -9.531 -11.044 0.000) 14.588 2.318 ( 2.024 4.751 0.000) 5.164 2.359 ( -5.213 3.166 0.000) 6.099 2.812 ( -4.440 6.413 0.000) 7.800 3.912 ( 5.857 -1.493 0.000) 6.044 4.396 ( 9.552 8.826 0.000) 13.005 4.527 ( -8.133 -5.502 0.000) 9.819 5.164 ( -9.617 10.346 0.000) 14.125 5.983 ( 9.776 -9.321 0.000) 13.507 6.678 ( -7.275 -7.969 0.000) 10.790 6.706 ( 6.819 7.303 0.000) 9.992 7.125 ( -3.149 2.234 0.000) 3.861 ======================= Grid point 31 (17/84) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 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| 0.772 ( 5.126 0.069 0.000) 5.127 0.898 ( 4.051 -1.981 0.000) 4.509 0.973 ( 5.632 3.919 0.000) 6.861 1.023 ( -1.553 -3.297 0.000) 3.645 1.159 ( 11.087 -5.555 0.000) 12.401 1.456 ( -2.322 0.890 0.000) 2.486 1.480 ( -2.084 -0.081 0.000) 2.085 1.575 ( -7.881 -4.892 0.000) 9.276 1.805 ( 2.864 2.072 0.000) 3.535 1.873 ( -5.839 -9.325 0.000) 11.002 1.940 ( 4.773 1.883 0.000) 5.131 2.003 ( 4.439 5.781 0.000) 7.289 2.065 ( 3.767 9.137 0.000) 9.883 2.236 ( -6.908 4.819 0.000) 8.423 2.393 ( 5.974 8.185 0.000) 10.133 2.697 ( -6.738 8.618 0.000) 10.940 4.044 ( 7.077 -2.830 0.000) 7.622 4.361 ( -8.228 -4.712 0.000) 9.482 4.590 ( 9.544 9.015 0.000) 13.128 4.972 ( -9.381 9.793 0.000) 13.561 6.175 ( 9.147 -9.089 0.000) 12.895 6.523 ( -8.014 -8.709 0.000) 11.835 6.837 ( 6.086 6.288 0.000) 8.751 7.050 ( -4.300 3.607 0.000) 5.613 ======================= Grid point 32 (18/84) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( -4.359 -0.616 0.000) 4.403 0.871 ( 4.359 -0.616 0.000) 4.403 1.037 ( -0.073 -0.349 0.000) 0.357 1.037 ( 0.073 -0.349 0.000) 0.357 1.367 ( -8.628 -4.324 0.000) 9.651 1.367 ( 8.628 -4.324 0.000) 9.651 1.454 ( -3.081 -2.225 0.000) 3.800 1.454 ( 3.081 -2.225 0.000) 3.800 1.818 ( -0.328 -4.415 0.000) 4.427 1.818 ( 0.328 -4.415 0.000) 4.427 2.073 ( -2.051 6.676 0.000) 6.984 2.073 ( 2.051 6.676 0.000) 6.984 2.084 ( -7.832 5.607 0.000) 9.632 2.084 ( 7.832 5.607 0.000) 9.632 2.544 ( -8.076 9.788 0.000) 12.690 2.544 ( 8.076 9.788 0.000) 12.690 4.196 ( -7.899 -3.884 0.000) 8.802 4.196 ( 7.899 -3.884 0.000) 8.802 4.782 ( -9.388 9.312 0.000) 13.223 4.782 ( 9.388 9.312 0.000) 13.223 6.354 ( -8.585 -8.997 0.000) 12.436 6.354 ( 8.585 -8.997 0.000) 12.436 6.952 ( -5.272 4.999 0.000) 7.265 6.952 ( 5.272 4.999 0.000) 7.265 ======================= Grid point 42 (19/84) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( 4.336 4.336 0.000) 6.133 0.627 ( 2.844 2.844 0.000) 4.022 0.743 ( 3.667 3.667 0.000) 5.185 0.813 ( 7.269 7.269 0.000) 10.280 1.113 ( -1.786 -1.786 0.000) 2.526 1.471 ( 3.466 3.466 0.000) 4.902 1.555 ( -0.889 -0.889 0.000) 1.258 1.674 ( 7.662 7.662 0.000) 10.836 1.808 ( -9.196 -9.196 0.000) 13.005 1.876 ( 7.476 7.476 0.000) 10.573 1.879 ( -1.000 -1.000 0.000) 1.415 1.925 ( 12.864 12.864 0.000) 18.193 2.021 ( -10.807 -10.807 0.000) 15.283 2.345 ( 2.913 2.913 0.000) 4.119 2.446 ( -1.095 -1.095 0.000) 1.549 2.924 ( 1.021 1.021 0.000) 1.444 3.837 ( 2.561 2.561 0.000) 3.622 4.388 ( 9.327 9.327 0.000) 13.191 4.557 ( -6.620 -6.620 0.000) 9.362 5.569 ( -1.370 -1.370 0.000) 1.938 5.590 ( 2.113 2.113 0.000) 2.989 6.670 ( -7.608 -7.608 0.000) 10.759 6.713 ( 7.008 7.008 0.000) 9.911 7.180 ( -0.536 -0.536 0.000) 0.759 ======================= Grid point 43 (20/84) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 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| 0.696 ( 3.885 1.775 0.000) 4.271 0.718 ( 6.837 -0.367 0.000) 6.847 0.858 ( 7.383 -0.923 0.000) 7.441 0.951 ( 5.943 5.430 0.000) 8.051 1.057 ( -3.209 -2.246 0.000) 3.917 1.526 ( -1.994 0.187 0.000) 2.003 1.530 ( 1.531 3.666 0.000) 3.973 1.622 ( -8.513 -7.151 0.000) 11.118 1.812 ( -9.080 -11.194 0.000) 14.414 1.825 ( 3.695 5.674 0.000) 6.771 1.880 ( 3.949 1.129 0.000) 4.107 2.018 ( 6.298 6.625 0.000) 9.140 2.139 ( 7.397 9.243 0.000) 11.839 2.402 ( -3.267 0.964 0.000) 3.406 2.423 ( 5.427 6.122 0.000) 8.181 2.916 ( -1.816 3.833 0.000) 4.242 3.909 ( 4.421 1.121 0.000) 4.561 4.420 ( -6.917 -5.119 0.000) 8.605 4.581 ( 9.640 9.356 0.000) 13.434 5.374 ( -9.991 10.044 0.000) 14.167 5.793 ( 10.057 -9.182 0.000) 13.618 6.510 ( -8.119 -8.510 0.000) 11.761 6.844 ( 5.917 6.209 0.000) 8.577 7.156 ( -1.788 0.804 0.000) 1.961 ======================= Grid point 44 (21/84) ======================= q-point: ( 0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 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| 0.780 ( 4.241 0.703 0.000) 4.299 0.854 ( 5.831 -2.249 0.000) 6.249 0.962 ( -1.097 -2.304 0.000) 2.552 1.034 ( 1.627 1.601 0.000) 2.283 1.066 ( 8.296 -3.875 0.000) 9.156 1.464 ( -6.288 -2.661 0.000) 6.828 1.477 ( -2.593 1.033 0.000) 2.791 1.483 ( -6.874 -3.617 0.000) 7.767 1.720 ( 0.538 -4.708 0.000) 4.739 1.813 ( -1.995 -0.159 0.000) 2.002 2.035 ( 8.245 5.941 0.000) 10.163 2.128 ( 4.472 6.055 0.000) 7.527 2.216 ( 0.833 5.754 0.000) 5.814 2.315 ( -5.241 2.923 0.000) 6.001 2.569 ( 8.288 8.996 0.000) 12.232 2.850 ( -4.643 6.363 0.000) 7.877 4.013 ( 5.754 -0.258 0.000) 5.760 4.278 ( -7.006 -3.461 0.000) 7.814 4.777 ( 9.709 9.402 0.000) 13.516 5.173 ( -9.852 9.873 0.000) 13.948 5.989 ( 9.232 -9.178 0.000) 13.018 6.343 ( -8.396 -8.985 0.000) 12.297 6.953 ( 4.840 5.079 0.000) 7.016 7.108 ( -2.863 2.228 0.000) 3.627 ======================= Grid point 45 (22/84) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( -3.628 -0.211 0.000) 3.634 0.863 ( 3.628 -0.211 0.000) 3.634 1.002 ( -4.168 -2.859 0.000) 5.054 1.002 ( 4.168 -2.859 0.000) 5.054 1.271 ( -10.663 -5.243 0.000) 11.882 1.271 ( 10.663 -5.243 0.000) 11.882 1.436 ( -0.871 0.264 0.000) 0.910 1.436 ( 0.871 0.264 0.000) 0.910 1.764 ( -2.682 -0.984 0.000) 2.857 1.764 ( 2.682 -0.984 0.000) 2.857 2.190 ( -6.448 4.697 0.000) 7.977 2.190 ( 6.448 4.697 0.000) 7.977 2.198 ( -1.803 5.484 0.000) 5.773 2.198 ( 1.803 5.484 0.000) 5.773 2.730 ( -7.142 8.343 0.000) 10.983 2.730 ( 7.142 8.343 0.000) 10.983 4.139 ( -6.626 -1.786 0.000) 6.863 4.139 ( 6.626 -1.786 0.000) 6.863 4.974 ( -9.740 9.585 0.000) 13.666 4.974 ( 9.740 9.585 0.000) 13.666 6.170 ( -8.683 -9.145 0.000) 12.610 6.170 ( 8.683 -9.145 0.000) 12.610 7.040 ( -3.840 3.699 0.000) 5.332 7.040 ( 3.840 3.699 0.000) 5.332 ======================= Grid point 56 (23/84) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.742 ( 2.644 2.644 0.000) 3.739 0.742 ( 2.646 2.646 0.000) 3.742 0.882 ( 3.109 3.109 0.000) 4.397 1.006 ( -2.644 -2.644 0.000) 3.739 1.034 ( 2.217 2.217 0.000) 3.136 1.484 ( -5.177 -5.177 0.000) 7.322 1.520 ( -0.826 -0.826 0.000) 1.169 1.584 ( -10.469 -10.469 0.000) 14.806 1.619 ( 3.489 3.489 0.000) 4.934 1.839 ( -0.940 -0.940 0.000) 1.330 2.007 ( 7.637 7.637 0.000) 10.800 2.144 ( 5.532 5.532 0.000) 7.824 2.266 ( 3.586 3.586 0.000) 5.072 2.399 ( -1.217 -1.217 0.000) 1.721 2.576 ( 8.554 8.554 0.000) 12.098 2.965 ( 0.905 0.905 0.000) 1.280 3.953 ( 3.106 3.106 0.000) 4.393 4.318 ( -4.971 -4.971 0.000) 7.030 4.773 ( 9.609 9.609 0.000) 13.589 5.514 ( -1.330 -1.330 0.000) 1.881 5.663 ( 1.440 1.440 0.000) 2.036 6.336 ( -8.641 -8.641 0.000) 12.220 6.956 ( 4.888 4.888 0.000) 6.912 7.160 ( -0.388 -0.388 0.000) 0.548 ======================= Grid point 57 (24/84) ======================= q-point: ( 0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 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 ( 3.132 1.352 0.000) 3.411 0.816 ( 4.386 -1.206 0.000) 4.549 0.935 ( -1.608 -0.487 0.000) 1.680 0.999 ( 5.687 -2.575 0.000) 6.243 1.023 ( -3.188 -2.654 0.000) 4.148 1.364 ( -10.603 -7.586 0.000) 13.037 1.429 ( -0.251 -0.400 0.000) 0.472 1.493 ( -1.770 0.382 0.000) 1.811 1.699 ( 3.716 1.500 0.000) 4.007 1.812 ( -1.776 -0.054 0.000) 1.777 2.152 ( 6.573 5.396 0.000) 8.504 2.238 ( 3.662 4.652 0.000) 5.920 2.304 ( 0.484 3.109 0.000) 3.147 2.354 ( -3.199 0.900 0.000) 3.323 2.745 ( 7.684 8.001 0.000) 11.093 2.952 ( -2.182 3.559 0.000) 4.174 4.029 ( 4.235 1.679 0.000) 4.556 4.218 ( -4.883 -2.556 0.000) 5.511 4.969 ( 9.718 9.525 0.000) 13.608 5.363 ( -9.462 8.513 0.000) 12.728 5.809 ( 8.795 -8.244 0.000) 12.055 6.161 ( -8.603 -8.882 0.000) 12.365 7.042 ( 3.581 3.728 0.000) 5.169 7.141 ( -1.410 1.041 0.000) 1.753 ======================= Grid point 58 (25/84) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 129 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( -2.225 -0.049 0.000) 2.225 0.861 ( 2.225 -0.049 0.000) 2.225 0.935 ( -4.314 -3.387 0.000) 5.485 0.935 ( 4.314 -3.387 0.000) 5.485 1.160 ( -9.316 -5.397 0.000) 10.767 1.160 ( 9.316 -5.397 0.000) 10.767 1.453 ( -1.976 1.104 0.000) 2.263 1.453 ( 1.976 1.104 0.000) 2.263 1.765 ( -2.806 0.754 0.000) 2.906 1.765 ( 2.806 0.754 0.000) 2.906 2.270 ( -4.875 3.123 0.000) 5.789 2.270 ( 4.875 3.123 0.000) 5.789 2.292 ( -1.535 3.763 0.000) 4.064 2.292 ( 1.535 3.763 0.000) 4.064 2.877 ( -5.183 6.011 0.000) 7.937 2.877 ( 5.183 6.011 0.000) 7.937 4.120 ( -4.713 -0.201 0.000) 4.718 4.120 ( 4.713 -0.201 0.000) 4.718 5.167 ( -9.751 9.324 0.000) 13.492 5.167 ( 9.751 9.324 0.000) 13.492 5.986 ( -8.671 -8.876 0.000) 12.408 5.986 ( 8.671 -8.876 0.000) 12.408 7.103 ( -2.427 2.435 0.000) 3.438 7.103 ( 2.427 2.435 0.000) 3.438 ======================= Grid point 70 (26/84) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( 0.968 0.968 0.000) 1.369 0.832 ( 1.648 1.648 0.000) 2.330 0.917 ( -1.684 -1.684 0.000) 2.382 0.946 ( -4.264 -4.264 0.000) 6.030 0.988 ( 2.023 2.023 0.000) 2.861 1.204 ( -7.663 -7.663 0.000) 10.837 1.443 ( 1.388 1.388 0.000) 1.963 1.491 ( -0.528 -0.528 0.000) 0.747 1.742 ( 2.274 2.274 0.000) 3.216 1.805 ( -0.687 -0.687 0.000) 0.971 2.249 ( 4.080 4.080 0.000) 5.770 2.313 ( 2.770 2.770 0.000) 3.917 2.346 ( 1.111 1.111 0.000) 1.571 2.353 ( -0.943 -0.943 0.000) 1.334 2.885 ( 5.650 5.650 0.000) 7.991 2.993 ( 0.459 0.459 0.000) 0.648 4.073 ( 2.484 2.484 0.000) 3.514 4.170 ( -2.241 -2.241 0.000) 3.169 5.162 ( 9.383 9.383 0.000) 13.269 5.467 ( -0.916 -0.916 0.000) 1.295 5.705 ( 0.624 0.624 0.000) 0.882 5.984 ( -8.588 -8.588 0.000) 12.145 7.104 ( 2.385 2.385 0.000) 3.373 7.151 ( -0.041 -0.041 0.000) 0.058 ======================= Grid point 71 (27/84) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( -1.546 -1.350 0.000) 2.053 0.849 ( 1.547 -1.350 0.000) 2.053 0.887 ( -0.200 -0.976 0.000) 0.996 0.887 ( 0.200 -0.976 0.000) 0.996 1.067 ( -5.522 -3.382 0.000) 6.475 1.067 ( 5.522 -3.382 0.000) 6.475 1.472 ( -1.285 0.733 0.000) 1.479 1.472 ( 1.285 0.733 0.000) 1.479 1.782 ( -1.604 0.698 0.000) 1.749 1.782 ( 1.604 0.698 0.000) 1.749 2.317 ( -2.573 1.515 0.000) 2.986 2.317 ( 2.573 1.515 0.000) 2.986 2.350 ( -0.803 1.899 0.000) 2.062 2.350 ( 0.803 1.899 0.000) 2.062 2.970 ( -2.697 3.128 0.000) 4.130 2.970 ( 2.697 3.128 0.000) 4.130 4.124 ( -2.420 0.333 0.000) 2.443 4.124 ( 2.420 0.333 0.000) 2.443 5.345 ( -8.506 7.955 0.000) 11.646 5.345 ( 8.506 7.955 0.000) 11.646 5.815 ( -7.813 -7.669 0.000) 10.948 5.815 ( 7.813 -7.669 0.000) 10.948 7.139 ( -1.153 1.208 0.000) 1.670 7.139 ( 1.153 1.208 0.000) 1.670 ======================= Grid point 90 (28/84) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( 0.000 0.000 0.000) 0.000 0.831 ( 0.000 0.000 0.000) 0.000 0.880 ( 0.000 0.000 0.000) 0.000 0.880 ( 0.000 0.000 0.000) 0.000 1.032 ( -0.000 -0.000 0.000) 0.000 1.032 ( 0.000 0.000 0.000) 0.000 1.480 ( 0.000 0.000 0.000) 0.000 1.480 ( 0.000 0.000 0.000) 0.000 1.789 ( 0.000 0.000 0.000) 0.000 1.789 ( 0.000 0.000 0.000) 0.000 2.332 ( 0.000 0.000 0.000) 0.000 2.332 ( 0.000 0.000 0.000) 0.000 2.369 ( 0.000 0.000 0.000) 0.000 2.369 ( 0.000 0.000 0.000) 0.000 3.002 ( 0.000 0.000 0.000) 0.000 3.002 ( 0.000 0.000 0.000) 0.000 4.128 ( 0.000 0.000 0.000) 0.000 4.128 ( 0.000 0.000 0.000) 0.000 5.447 ( 0.000 0.000 0.000) 0.000 5.447 ( 0.000 0.000 0.000) 0.000 5.717 ( 0.000 0.000 0.000) 0.000 5.717 ( 0.000 0.000 0.000) 0.000 7.152 ( 0.000 0.000 0.000) 0.000 7.152 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 169 (29/84) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.152 ( -0.000 -0.000 7.581) 7.581 0.152 ( 0.000 0.000 7.581) 7.581 0.250 ( -0.000 -0.000 12.147) 12.147 0.392 ( 0.000 0.000 -3.769) 3.769 0.392 ( -0.000 -0.000 -3.769) 3.769 0.597 ( 0.000 0.000 -4.860) 4.860 1.183 ( 0.000 0.000 0.283) 0.283 1.183 ( 0.000 0.000 0.283) 0.283 1.624 ( -0.000 -0.000 0.346) 0.346 1.624 ( 0.000 0.000 0.346) 0.346 1.894 ( 0.000 0.000 -0.326) 0.326 1.894 ( 0.000 0.000 -0.326) 0.326 2.526 ( 0.000 -0.000 0.595) 0.595 2.558 ( 0.000 -0.000 -0.686) 0.686 2.848 ( 0.000 0.000 0.070) 0.070 2.852 ( 0.000 0.000 -0.070) 0.070 3.647 ( 0.000 0.000 0.015) 0.015 3.647 ( 0.000 0.000 0.015) 0.015 5.413 ( 0.000 0.000 -0.002) 0.002 5.413 ( 0.000 -0.000 -0.002) 0.002 5.729 ( 0.000 0.000 1.503) 1.503 5.805 ( 0.000 0.000 -1.585) 1.585 7.219 ( 0.000 0.000 1.310) 1.310 7.281 ( 0.000 0.000 -1.201) 1.201 ======================= Grid point 170 (30/84) ======================= q-point: ( 0.08 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.229 ( 5.036 0.000 5.793) 7.676 0.300 ( 10.496 0.000 3.424) 11.040 0.425 ( 12.458 0.000 3.935) 13.065 0.482 ( 9.519 0.000 -1.599) 9.652 0.491 ( 5.807 0.000 -5.256) 7.832 0.609 ( 3.872 0.000 -1.557) 4.173 1.220 ( 3.069 0.000 0.776) 3.165 1.234 ( 4.481 0.000 -0.045) 4.481 1.614 ( -1.065 0.000 0.385) 1.133 1.623 ( -0.746 0.000 -0.217) 0.777 1.934 ( 3.577 0.000 0.053) 3.577 1.997 ( 4.428 0.000 -4.064) 6.010 2.491 ( -2.961 0.000 0.932) 3.104 2.526 ( -3.093 0.000 -0.643) 3.159 2.823 ( -2.513 0.000 0.052) 2.513 2.825 ( -2.595 0.000 -0.050) 2.596 3.682 ( 3.188 0.000 0.224) 3.196 3.686 ( 3.676 0.000 -0.029) 3.676 5.332 ( -6.945 0.000 0.189) 6.948 5.353 ( -7.289 0.000 -1.078) 7.368 5.802 ( 6.264 0.000 1.517) 6.445 5.891 ( 7.796 0.000 -2.549) 8.202 7.138 ( -3.688 0.000 4.529) 5.841 7.254 ( -2.436 0.000 -1.541) 2.882 ======================= Grid point 171 (31/84) ======================= q-point: ( 0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.353 ( 7.062 0.000 2.233) 7.406 0.492 ( 5.084 0.000 -2.383) 5.615 0.553 ( 6.124 0.000 0.053) 6.124 0.630 ( 9.741 0.000 -1.806) 9.907 0.774 ( 15.973 0.000 1.564) 16.049 0.813 ( 13.066 0.000 0.376) 13.071 1.300 ( 4.686 0.000 1.009) 4.794 1.339 ( 5.454 0.000 -0.745) 5.505 1.581 ( -2.140 0.000 0.461) 2.189 1.594 ( -1.982 0.000 -0.191) 1.991 2.016 ( 4.038 0.000 0.136) 4.040 2.055 ( 1.863 0.000 -1.625) 2.472 2.410 ( -4.981 0.000 0.640) 5.022 2.437 ( -5.504 0.000 -0.477) 5.525 2.748 ( -4.837 0.000 0.021) 4.838 2.749 ( -4.893 0.000 -0.015) 4.893 3.772 ( 5.605 0.000 0.430) 5.622 3.787 ( 6.106 0.000 -0.234) 6.111 5.165 ( -8.981 0.000 0.036) 8.981 5.169 ( -9.930 0.000 -0.132) 9.930 5.953 ( 8.314 0.000 1.892) 8.526 6.066 ( 8.891 0.000 -2.873) 9.344 7.080 ( -2.603 0.000 3.026) 3.992 7.190 ( -3.781 0.000 -1.711) 4.150 ======================= Grid point 172 (32/84) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.509 ( 8.141 0.000 0.230) 8.144 0.553 ( 3.813 0.000 -1.913) 4.266 0.736 ( 9.274 0.000 2.155) 9.521 0.830 ( 9.736 0.000 -1.937) 9.927 1.083 ( 13.013 0.000 0.669) 13.030 1.089 ( 14.746 0.000 0.399) 14.752 1.403 ( 5.262 0.000 0.736) 5.314 1.445 ( 4.792 0.000 -1.079) 4.912 1.534 ( -2.076 0.000 0.465) 2.127 1.547 ( -2.455 0.000 -0.141) 2.459 2.081 ( 0.787 0.000 -0.170) 0.805 2.084 ( 2.424 0.000 -0.244) 2.436 2.291 ( -6.691 0.000 0.394) 6.702 2.307 ( -7.174 0.000 -0.263) 7.178 2.628 ( -6.905 0.000 0.021) 6.905 2.629 ( -6.838 0.000 -0.017) 6.838 3.904 ( 7.352 0.000 0.478) 7.367 3.927 ( 7.613 0.000 -0.455) 7.627 4.967 ( -9.771 0.000 0.308) 9.775 4.982 ( -8.962 0.000 -0.267) 8.966 6.129 ( 8.933 0.000 2.044) 9.163 6.243 ( 8.512 0.000 -2.620) 8.906 7.021 ( -3.344 0.000 1.984) 3.888 7.102 ( -4.949 0.000 -1.370) 5.135 ======================= Grid point 173 (33/84) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( 6.249 0.000 -0.017) 6.249 0.677 ( 8.402 0.000 -0.613) 8.424 0.900 ( 6.358 0.000 2.412) 6.800 1.008 ( 7.113 0.000 -2.119) 7.422 1.311 ( 8.176 0.000 0.771) 8.212 1.342 ( 8.331 0.000 -0.425) 8.342 1.506 ( 4.709 0.000 0.247) 4.716 1.521 ( 3.862 0.000 -0.437) 3.886 1.532 ( 3.287 0.000 0.185) 3.292 1.541 ( 3.314 0.000 -0.133) 3.317 2.087 ( -0.183 0.000 0.472) 0.506 2.112 ( 0.358 0.000 -0.525) 0.635 2.145 ( -7.527 0.000 0.212) 7.530 2.153 ( -7.801 0.000 -0.110) 7.802 2.471 ( -8.500 0.000 0.066) 8.500 2.474 ( -8.370 0.000 -0.064) 8.370 4.065 ( 8.352 0.000 0.507) 8.367 4.092 ( 8.542 0.000 -0.588) 8.563 4.775 ( -9.183 0.000 0.619) 9.204 4.804 ( -8.614 0.000 -0.539) 8.631 6.313 ( 9.157 0.000 1.822) 9.336 6.410 ( 8.017 0.000 -2.152) 8.300 6.942 ( -4.519 0.000 1.134) 4.659 6.988 ( -6.314 0.000 -0.785) 6.363 ======================= Grid point 174 (34/84) ======================= q-point: ( 0.42 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( 6.585 0.000 1.008) 6.662 0.844 ( 7.945 0.000 -1.060) 8.015 0.968 ( -0.044 0.000 2.396) 2.396 1.076 ( -0.998 0.000 -2.050) 2.280 1.420 ( 4.790 0.000 0.345) 4.802 1.438 ( 4.578 0.000 -0.364) 4.593 1.573 ( 1.324 0.000 -0.009) 1.324 1.577 ( 0.131 0.000 -0.168) 0.213 1.691 ( 10.139 0.000 0.314) 10.144 1.703 ( 10.331 0.000 -0.184) 10.332 1.998 ( -6.594 0.000 0.089) 6.595 2.003 ( -6.662 0.000 -0.108) 6.663 2.084 ( 0.342 0.000 0.551) 0.648 2.110 ( -0.026 0.000 -0.520) 0.520 2.292 ( -8.772 0.000 0.077) 8.773 2.296 ( -8.936 0.000 -0.082) 8.937 4.239 ( 8.719 0.000 0.598) 8.740 4.270 ( 8.957 0.000 -0.670) 8.982 4.594 ( -8.806 0.000 0.767) 8.840 4.630 ( -8.644 0.000 -0.697) 8.672 6.499 ( 9.124 0.000 1.318) 9.219 6.567 ( 7.457 0.000 -1.470) 7.601 6.838 ( -5.714 0.000 0.268) 5.720 6.846 ( -7.660 0.000 -0.091) 7.660 ======================= Grid point 175 (35/84) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( -4.868 0.000 1.748) 5.172 0.911 ( 4.868 0.000 1.748) 5.172 0.992 ( -6.309 0.000 -1.513) 6.488 0.992 ( 6.309 0.000 -1.513) 6.488 1.526 ( -4.791 0.000 0.268) 4.799 1.526 ( 4.791 0.000 0.268) 4.799 1.541 ( -4.307 0.000 -0.336) 4.320 1.541 ( 4.307 0.000 -0.336) 4.320 1.874 ( -7.148 0.000 0.069) 7.149 1.874 ( 7.148 0.000 0.069) 7.149 1.877 ( -6.341 0.000 -0.051) 6.341 1.877 ( 6.341 0.000 -0.051) 6.341 2.137 ( -5.700 0.000 0.169) 5.703 2.137 ( 5.700 0.000 0.169) 5.703 2.146 ( -4.576 0.000 -0.205) 4.581 2.146 ( 4.576 0.000 -0.205) 4.581 4.416 ( -8.742 0.000 0.726) 8.772 4.416 ( 8.742 0.000 0.726) 8.772 4.452 ( -8.904 0.000 -0.722) 8.933 4.452 ( 8.904 0.000 -0.722) 8.933 6.680 ( -8.654 0.000 0.642) 8.678 6.680 ( 8.654 0.000 0.642) 8.678 6.711 ( -6.715 0.000 -0.628) 6.744 6.711 ( 6.715 0.000 -0.628) 6.744 ======================= Grid point 183 (36/84) ======================= q-point: ( 0.08 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.250 ( 3.972 3.972 4.814) 7.398 0.292 ( 4.142 4.142 5.118) 7.779 0.443 ( 2.385 2.385 -3.266) 4.695 0.518 ( 1.012 1.012 -5.025) 5.224 0.624 ( 9.811 9.811 1.842) 13.996 0.749 ( 12.788 12.788 0.179) 18.085 1.242 ( 2.117 2.117 0.540) 3.042 1.293 ( 5.093 5.093 0.100) 7.203 1.602 ( -1.464 -1.464 -0.196) 2.080 1.618 ( -0.318 -0.318 0.471) 0.651 1.903 ( 0.327 0.327 -0.366) 0.589 2.087 ( 4.408 4.408 -2.551) 6.735 2.434 ( -4.638 -4.638 0.371) 6.569 2.525 ( -0.896 -0.896 -0.128) 1.274 2.737 ( -5.401 -5.401 0.001) 7.638 2.860 ( 0.471 0.471 0.000) 0.666 3.675 ( 1.307 1.307 0.016) 1.849 3.759 ( 5.058 5.058 0.221) 7.157 5.192 ( -8.648 -8.648 -0.476) 12.239 5.436 ( 1.151 1.151 -0.002) 1.628 5.712 ( -1.799 -1.799 0.417) 2.578 6.036 ( 8.904 8.904 -1.521) 12.684 7.103 ( -2.776 -2.776 3.547) 5.291 7.239 ( -1.469 -1.469 -1.332) 2.468 ======================= Grid point 184 (37/84) ======================= q-point: ( 0.17 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.388 ( 7.384 2.672 1.512) 7.997 0.439 ( 9.741 -2.474 2.787) 10.429 0.519 ( 1.705 -0.126 -3.168) 3.600 0.577 ( 8.806 -3.572 -1.983) 9.707 0.837 ( 10.329 8.393 0.915) 13.340 1.042 ( 15.189 14.202 0.397) 20.798 1.300 ( 3.456 0.967 0.244) 3.597 1.415 ( 6.439 5.944 -0.270) 8.767 1.561 ( -2.316 -1.459 -0.032) 2.738 1.602 ( -1.252 0.351 0.523) 1.401 1.936 ( 2.215 -3.094 -0.359) 3.822 2.155 ( 2.550 4.937 -0.927) 5.633 2.317 ( -6.773 -6.252 0.173) 9.219 2.482 ( -3.320 1.511 0.007) 3.647 2.609 ( -7.206 -7.836 0.002) 10.646 2.843 ( -2.129 3.441 0.002) 4.047 3.731 ( 4.070 -0.809 0.046) 4.150 3.884 ( 7.149 6.280 0.100) 9.516 5.008 ( -9.182 -7.814 -0.100) 12.057 5.341 ( -8.456 9.149 0.034) 12.459 5.798 ( 8.093 -9.639 0.354) 12.590 6.214 ( 8.576 8.972 -1.197) 12.470 7.037 ( -3.772 -3.757 1.924) 5.661 7.199 ( -2.362 0.492 -0.855) 2.559 ======================= Grid point 185 (38/84) ======================= q-point: ( 0.25 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( 6.675 2.145 -0.579) 7.035 0.569 ( 5.597 2.017 -0.921) 6.020 0.656 ( 9.838 -4.379 1.749) 10.910 0.795 ( 11.873 -5.688 -1.026) 13.205 1.024 ( 7.551 4.187 0.486) 8.647 1.346 ( 14.293 14.011 0.228) 20.016 1.377 ( 4.084 -0.048 -0.023) 4.084 1.523 ( 0.181 1.139 -0.195) 1.170 1.530 ( 1.876 2.978 -0.865) 3.625 1.580 ( 0.960 3.867 1.044) 4.119 1.975 ( 1.330 -4.500 -0.188) 4.696 2.162 ( -7.413 -6.867 -0.105) 10.106 2.198 ( 0.883 4.397 -0.042) 4.485 2.391 ( -5.758 2.555 0.041) 6.300 2.451 ( -8.183 -8.648 0.005) 11.906 2.775 ( -4.574 6.161 0.001) 7.673 3.834 ( 5.986 -2.630 0.046) 6.538 4.044 ( 8.516 7.196 -0.053) 11.149 4.824 ( -8.891 -6.899 0.009) 11.254 5.153 ( -9.518 9.620 0.040) 13.532 5.980 ( 9.413 -9.499 0.412) 13.380 6.383 ( 8.118 8.624 -0.932) 11.880 6.948 ( -5.022 -5.493 0.864) 7.493 7.143 ( -3.272 2.336 -0.315) 4.033 ======================= Grid point 186 (39/84) ======================= q-point: ( 0.33 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.655 ( 5.924 0.195 -0.335) 5.937 0.725 ( 8.356 3.880 -0.347) 9.220 0.842 ( 8.164 -3.940 1.438) 9.178 1.024 ( 8.732 -1.611 -0.952) 8.931 1.127 ( 4.061 -6.070 0.282) 7.309 1.454 ( 3.487 -1.231 -0.098) 3.700 1.482 ( -2.286 2.540 -0.143) 3.420 1.568 ( 5.374 3.892 0.026) 6.635 1.637 ( 9.870 10.716 -0.247) 14.571 1.655 ( 5.355 7.948 0.332) 9.590 1.987 ( -0.042 -4.871 0.028) 4.872 2.006 ( -6.816 -7.042 0.018) 9.800 2.216 ( 0.584 5.362 -0.066) 5.394 2.246 ( -8.307 -4.898 0.017) 9.643 2.287 ( -7.867 -0.608 0.020) 7.890 2.660 ( -6.731 8.470 -0.001) 10.819 3.970 ( 7.287 -4.140 0.031) 8.381 4.225 ( 9.193 7.852 -0.118) 12.090 4.647 ( -8.686 -6.336 0.075) 10.751 4.964 ( -9.158 9.299 0.007) 13.052 6.171 ( 9.319 -8.940 0.352) 12.918 6.544 ( 7.725 8.046 -0.657) 11.174 6.833 ( -6.310 -6.964 0.303) 9.403 7.065 ( -4.451 3.850 0.019) 5.885 ======================= Grid point 187 (40/84) ======================= q-point: ( 0.42 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( 6.226 -0.600 0.409) 6.268 0.887 ( 7.405 3.436 -0.595) 8.184 0.954 ( 1.444 -1.312 2.181) 2.926 1.059 ( -1.392 -1.642 -1.809) 2.812 1.298 ( 9.854 -7.717 0.068) 12.516 1.448 ( 0.100 -0.079 -0.032) 0.131 1.503 ( 0.763 -2.364 0.035) 2.485 1.635 ( -4.647 0.197 -0.028) 4.651 1.723 ( 9.089 4.385 0.015) 10.091 1.859 ( 7.921 10.307 -0.029) 13.000 1.929 ( -0.424 -0.037 -0.059) 0.430 1.980 ( -0.282 -4.536 0.087) 4.546 2.077 ( -7.888 -10.275 -0.010) 12.954 2.125 ( -8.081 5.850 0.013) 9.976 2.238 ( 2.385 7.208 -0.052) 7.593 2.506 ( -8.226 10.096 -0.004) 13.023 4.127 ( 8.124 -5.242 0.047) 9.669 4.413 ( 9.288 8.276 -0.117) 12.441 4.471 ( -8.652 -6.100 0.111) 10.586 4.781 ( -8.926 8.895 -0.041) 12.601 6.356 ( 8.942 -8.647 0.199) 12.441 6.692 ( -4.664 -5.112 -0.006) 6.920 6.697 ( 4.482 4.438 -0.265) 6.314 6.962 ( -5.651 5.148 0.095) 7.645 ======================= Grid point 188 (41/84) ======================= q-point: (-0.50 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.899 ( -5.164 -0.985 1.208) 5.394 0.899 ( 5.165 -0.985 1.208) 5.394 1.011 ( -4.326 1.408 -1.089) 4.678 1.011 ( 4.326 1.408 -1.089) 4.678 1.459 ( -5.379 -4.515 0.173) 7.024 1.459 ( 5.379 -4.515 0.173) 7.024 1.513 ( -5.837 -2.999 -0.098) 6.564 1.513 ( 5.837 -2.999 -0.098) 6.564 1.911 ( -8.625 -1.084 0.082) 8.693 1.911 ( 8.625 -1.084 0.082) 8.693 1.939 ( -0.846 5.697 -0.131) 5.761 1.939 ( 0.846 5.697 -0.131) 5.761 2.000 ( -3.054 -1.131 -0.010) 3.257 2.000 ( 3.054 -1.131 -0.010) 3.257 2.341 ( -7.469 10.127 -0.015) 12.584 2.341 ( 7.469 10.127 -0.015) 12.584 4.296 ( -8.546 -5.854 0.090) 10.359 4.296 ( 8.546 -5.854 0.090) 10.359 4.599 ( -9.067 8.575 -0.085) 12.480 4.599 ( 9.067 8.575 -0.085) 12.480 6.532 ( -8.350 -8.429 0.065) 11.865 6.532 ( 8.350 -8.429 0.065) 11.865 6.837 ( -6.622 6.292 -0.052) 9.135 6.837 ( 6.622 6.292 -0.052) 9.135 ======================= Grid point 197 (42/84) ======================= q-point: ( 0.17 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.433 ( 4.763 4.763 2.827) 7.306 0.499 ( 4.713 4.713 0.033) 6.666 0.550 ( 3.457 3.457 -0.502) 4.914 0.571 ( 3.699 3.699 -2.328) 5.725 1.009 ( 7.606 7.606 0.497) 10.768 1.337 ( 6.172 6.172 -0.066) 8.728 1.345 ( 11.663 11.663 0.111) 16.495 1.533 ( -0.858 -0.858 -0.048) 1.214 1.544 ( 5.110 5.110 -0.988) 7.294 1.613 ( 1.746 1.746 1.441) 2.859 1.905 ( -0.357 -0.357 -0.387) 0.636 2.167 ( -7.792 -7.792 -0.097) 11.019 2.237 ( 2.690 2.690 -0.269) 3.814 2.434 ( -9.210 -9.210 0.000) 13.025 2.488 ( -0.959 -0.959 0.055) 1.358 2.886 ( 0.806 0.806 0.001) 1.140 3.744 ( 2.030 2.030 0.014) 2.870 4.030 ( 8.021 8.021 0.018) 11.344 4.849 ( -7.850 -7.850 -0.045) 11.101 5.503 ( 2.025 2.025 -0.002) 2.863 5.634 ( -1.791 -1.791 0.249) 2.545 6.391 ( 8.400 8.400 -0.793) 11.906 6.942 ( -5.413 -5.413 0.907) 7.708 7.200 ( -0.514 -0.514 -0.235) 0.764 ======================= Grid point 198 (43/84) ======================= q-point: ( 0.25 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.572 ( 5.053 1.433 -0.358) 5.264 0.583 ( 7.574 -0.063 1.166) 7.664 0.677 ( 7.783 5.969 0.545) 9.823 0.707 ( 9.034 -1.860 -1.271) 9.310 1.110 ( 1.754 2.608 0.235) 3.152 1.403 ( 3.400 2.647 -0.260) 4.317 1.556 ( 3.693 3.627 0.072) 5.177 1.559 ( -1.331 0.619 -0.257) 1.491 1.644 ( 14.119 14.348 0.024) 20.130 1.717 ( 5.952 7.998 0.545) 9.984 1.906 ( 0.205 -2.272 -0.284) 2.299 1.997 ( -8.350 -8.840 0.016) 12.160 2.238 ( -9.955 -10.501 0.001) 14.470 2.283 ( 1.777 3.474 -0.113) 3.904 2.446 ( -3.210 1.181 0.058) 3.420 2.876 ( -1.861 3.723 0.001) 4.163 3.809 ( 4.231 0.123 0.014) 4.233 4.205 ( 9.091 8.548 -0.077) 12.479 4.690 ( -7.900 -6.508 0.003) 10.235 5.361 ( -9.665 10.748 0.066) 14.455 5.782 ( 10.023 -9.943 0.156) 14.119 6.554 ( 7.656 8.078 -0.556) 11.143 6.821 ( -6.506 -6.891 0.392) 9.485 7.177 ( -1.801 0.952 0.023) 2.037 ======================= Grid point 199 (44/84) ======================= q-point: ( 0.33 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.667 ( 5.067 0.977 -0.276) 5.168 0.760 ( 8.632 -2.349 0.610) 8.967 0.835 ( 7.572 5.278 0.268) 9.234 0.919 ( 11.400 -5.394 -0.299) 12.615 1.088 ( -3.094 -1.002 -0.187) 3.258 1.467 ( 2.574 2.327 0.003) 3.470 1.513 ( -2.836 1.020 -0.079) 3.014 1.680 ( 7.519 6.846 0.016) 10.169 1.738 ( -6.323 -1.337 0.076) 6.463 1.906 ( 10.336 11.728 -0.026) 15.633 1.908 ( 0.936 -1.589 -0.085) 1.846 1.914 ( 2.692 1.001 0.068) 2.873 2.038 ( -9.534 -11.044 0.000) 14.590 2.317 ( 2.040 4.761 -0.047) 5.179 2.360 ( -5.227 3.166 0.040) 6.111 2.812 ( -4.441 6.414 -0.000) 7.801 3.912 ( 5.858 -1.497 0.013) 6.047 4.395 ( 9.551 8.827 -0.108) 13.006 4.527 ( -8.113 -5.512 0.041) 9.808 5.164 ( -9.636 10.359 0.046) 14.148 5.984 ( 9.749 -9.385 0.120) 13.533 6.679 ( -7.121 -7.771 0.133) 10.542 6.702 ( 6.677 7.142 -0.357) 9.784 7.127 ( -3.129 2.257 0.117) 3.860 ======================= Grid point 200 (45/84) ======================= q-point: ( 0.42 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.774 ( 5.358 -0.013 0.106) 5.359 0.912 ( 4.905 -2.209 1.216) 5.515 0.969 ( 5.016 3.693 -0.194) 6.232 1.013 ( -2.315 -2.714 -1.020) 3.710 1.158 ( 11.350 -5.735 -0.072) 12.717 1.456 ( -2.292 0.884 -0.039) 2.457 1.483 ( -1.961 0.073 0.260) 1.980 1.574 ( -7.951 -4.943 -0.025) 9.362 1.805 ( 2.893 2.046 -0.035) 3.543 1.874 ( -5.810 -9.306 0.023) 10.971 1.941 ( 4.769 1.827 0.057) 5.108 2.002 ( 4.381 5.846 -0.056) 7.305 2.064 ( 3.737 9.118 -0.101) 9.855 2.236 ( -6.919 4.819 0.017) 8.432 2.393 ( 5.987 8.195 -0.025) 10.149 2.697 ( -6.741 8.619 -0.004) 10.942 4.044 ( 7.090 -2.836 0.025) 7.636 4.361 ( -8.226 -4.729 0.060) 9.489 4.589 ( 9.566 9.025 -0.087) 13.152 4.972 ( -9.409 9.808 0.007) 13.591 6.176 ( 9.115 -9.125 0.068) 12.898 6.523 ( -8.044 -8.727 0.037) 11.869 6.835 ( 6.195 6.344 -0.182) 8.869 7.051 ( -4.344 3.602 0.095) 5.644 ======================= Grid point 201 (46/84) ======================= q-point: (-0.50 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.879 ( -4.848 -0.855 0.654) 4.966 0.879 ( 4.848 -0.855 0.654) 4.966 1.028 ( -0.710 -0.153 -0.700) 1.009 1.028 ( 0.710 -0.153 -0.700) 1.009 1.369 ( -8.789 -4.390 0.187) 9.826 1.369 ( 8.789 -4.390 0.187) 9.826 1.454 ( -3.036 -2.184 -0.012) 3.740 1.454 ( 3.036 -2.184 -0.012) 3.740 1.818 ( -0.392 -4.394 0.043) 4.412 1.818 ( 0.392 -4.394 0.043) 4.412 2.071 ( -2.081 6.692 -0.113) 7.009 2.071 ( 2.081 6.692 -0.113) 7.009 2.084 ( -7.857 5.604 0.014) 9.651 2.084 ( 7.857 5.604 0.014) 9.651 2.544 ( -8.082 9.789 -0.011) 12.694 2.544 ( 8.082 9.789 -0.011) 12.694 4.197 ( -7.913 -3.897 0.049) 8.820 4.197 ( 7.913 -3.897 0.049) 8.820 4.781 ( -9.418 9.326 -0.042) 13.254 4.781 ( 9.418 9.326 -0.042) 13.254 6.355 ( -8.571 -9.010 0.027) 12.436 6.355 ( 8.571 -9.010 0.027) 12.436 6.952 ( -5.361 5.010 -0.016) 7.338 6.952 ( 5.361 5.010 -0.016) 7.338 ======================= Grid point 211 (47/84) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.617 ( 4.102 4.102 1.704) 6.046 0.626 ( 3.042 3.042 -0.118) 4.303 0.728 ( 3.872 3.872 -1.436) 5.660 0.815 ( 7.093 7.093 0.151) 10.032 1.113 ( -1.940 -1.940 -0.043) 2.744 1.471 ( 3.677 3.677 0.006) 5.200 1.555 ( -0.825 -0.825 -0.000) 1.167 1.675 ( 7.633 7.633 0.057) 10.794 1.808 ( -9.189 -9.189 -0.004) 12.995 1.873 ( 1.311 1.311 -0.156) 1.860 1.882 ( 5.082 5.082 0.138) 7.188 1.925 ( 12.805 12.805 -0.037) 18.109 2.021 ( -10.807 -10.807 0.001) 15.283 2.345 ( 2.937 2.937 -0.058) 4.153 2.447 ( -1.102 -1.102 0.053) 1.560 2.924 ( 1.021 1.021 0.002) 1.444 3.837 ( 2.560 2.560 0.008) 3.620 4.387 ( 9.319 9.319 -0.104) 13.180 4.557 ( -6.610 -6.610 0.015) 9.348 5.571 ( -1.398 -1.398 0.163) 1.983 5.590 ( 2.113 2.113 -0.002) 2.989 6.672 ( -7.578 -7.578 0.165) 10.719 6.708 ( 6.975 6.975 -0.367) 9.870 7.181 ( -0.509 -0.509 0.119) 0.730 ======================= Grid point 212 (48/84) ======================= q-point: ( 0.33 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.696 ( 3.928 1.944 -0.005) 4.382 0.729 ( 6.451 -0.306 0.997) 6.534 0.851 ( 7.896 -1.099 -0.623) 7.996 0.950 ( 5.831 5.348 -0.086) 7.913 1.054 ( -3.381 -2.279 -0.279) 4.086 1.526 ( -1.996 0.261 0.029) 2.014 1.534 ( 1.704 3.865 0.310) 4.235 1.622 ( -8.606 -7.273 -0.048) 11.268 1.812 ( -8.898 -10.918 -0.013) 14.085 1.824 ( 3.238 5.135 -0.090) 6.071 1.878 ( 4.299 1.321 -0.114) 4.499 2.020 ( 6.211 6.634 0.154) 9.088 2.138 ( 7.372 9.216 -0.100) 11.802 2.402 ( -3.279 0.962 0.037) 3.417 2.422 ( 5.442 6.135 -0.028) 8.201 2.916 ( -1.817 3.835 0.002) 4.244 3.909 ( 4.423 1.119 0.008) 4.563 4.420 ( -6.908 -5.121 0.032) 8.599 4.580 ( 9.652 9.364 -0.101) 13.448 5.375 ( -10.015 10.052 0.061) 14.189 5.794 ( 10.048 -9.212 0.052) 13.632 6.511 ( -8.163 -8.547 0.057) 11.818 6.841 ( 5.993 6.271 -0.234) 8.677 7.157 ( -1.801 0.799 0.128) 1.974 ======================= Grid point 213 (49/84) ======================= q-point: ( 0.42 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.781 ( 4.326 0.738 0.073) 4.389 0.863 ( 6.090 -2.430 0.741) 6.599 0.958 ( -1.868 -2.090 -0.333) 2.823 1.032 ( 1.561 1.622 -0.221) 2.262 1.062 ( 8.796 -3.954 -0.339) 9.650 1.467 ( -5.868 -2.726 0.299) 6.478 1.477 ( -3.938 0.214 -0.002) 3.944 1.483 ( -6.058 -2.819 -0.077) 6.682 1.721 ( 0.588 -4.605 0.087) 4.643 1.812 ( -1.905 -0.248 -0.091) 1.924 2.035 ( 8.246 5.934 0.005) 10.159 2.128 ( 4.406 6.100 0.031) 7.525 2.215 ( 0.846 5.766 -0.108) 5.829 2.315 ( -5.252 2.925 0.018) 6.011 2.569 ( 8.292 8.999 -0.015) 12.237 2.850 ( -4.646 6.366 -0.001) 7.881 4.013 ( 5.762 -0.263 0.017) 5.768 4.279 ( -7.005 -3.471 0.040) 7.818 4.776 ( 9.734 9.413 -0.070) 13.541 5.173 ( -9.879 9.878 0.021) 13.970 5.989 ( 9.218 -9.192 0.032) 13.018 6.343 ( -8.408 -8.996 0.013) 12.313 6.951 ( 4.910 5.111 -0.114) 7.088 7.109 ( -2.905 2.216 0.082) 3.655 ======================= Grid point 214 (50/84) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.867 ( -3.974 -0.297 0.360) 4.002 0.867 ( 3.974 -0.297 0.360) 4.002 0.998 ( -4.381 -2.713 -0.374) 5.167 0.998 ( 4.381 -2.713 -0.374) 5.167 1.272 ( -10.775 -5.323 0.042) 12.018 1.272 ( 10.775 -5.323 0.042) 12.018 1.436 ( -0.898 0.265 0.009) 0.936 1.436 ( 0.898 0.265 0.009) 0.936 1.764 ( -2.611 -1.017 0.050) 2.802 1.764 ( 2.611 -1.017 0.050) 2.802 2.190 ( -6.620 4.705 0.024) 8.121 2.190 ( 6.620 4.705 0.024) 8.121 2.197 ( -1.944 5.518 -0.078) 5.851 2.197 ( 1.944 5.518 -0.078) 5.851 2.730 ( -7.147 8.346 -0.008) 10.988 2.730 ( 7.147 8.346 -0.008) 10.988 4.139 ( -6.635 -1.795 0.032) 6.873 4.139 ( 6.635 -1.795 0.032) 6.873 4.974 ( -9.769 9.593 -0.026) 13.692 4.974 ( 9.769 9.593 -0.026) 13.692 6.170 ( -8.675 -9.151 0.012) 12.609 6.170 ( 8.675 -9.151 0.012) 12.609 7.040 ( -3.902 3.703 -0.005) 5.380 7.040 ( 3.902 3.703 -0.005) 5.380 ======================= Grid point 225 (51/84) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.744 ( 2.677 2.677 0.194) 3.790 0.752 ( 2.460 2.460 0.853) 3.582 0.875 ( 3.291 3.291 -0.628) 4.696 1.002 ( -2.651 -2.651 -0.300) 3.761 1.032 ( 2.210 2.210 -0.154) 3.129 1.484 ( -5.238 -5.238 0.036) 7.407 1.521 ( -0.811 -0.811 0.089) 1.150 1.584 ( -10.469 -10.469 0.000) 14.806 1.622 ( 3.507 3.507 0.278) 4.967 1.835 ( -0.946 -0.946 -0.302) 1.372 2.007 ( 7.637 7.637 0.010) 10.800 2.146 ( 5.510 5.510 0.141) 7.794 2.265 ( 3.599 3.599 -0.111) 5.091 2.399 ( -1.221 -1.221 0.031) 1.727 2.576 ( 8.557 8.557 -0.015) 12.102 2.965 ( 0.906 0.906 0.005) 1.281 3.953 ( 3.106 3.106 0.005) 4.392 4.318 ( -4.971 -4.971 0.030) 7.031 4.772 ( 9.624 9.624 -0.081) 13.611 5.515 ( -1.353 -1.353 0.080) 1.914 5.663 ( 1.440 1.440 -0.002) 2.036 6.336 ( -8.657 -8.657 0.014) 12.242 6.955 ( 4.936 4.936 -0.146) 6.982 7.161 ( -0.409 -0.409 0.104) 0.588 ======================= Grid point 226 (52/84) ======================= q-point: ( 0.42 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.803 ( 3.135 1.413 0.184) 3.444 0.823 ( 4.297 -1.284 0.523) 4.515 0.933 ( -1.760 -0.514 -0.210) 1.845 0.995 ( 5.944 -2.476 -0.328) 6.448 1.021 ( -3.157 -2.617 -0.142) 4.103 1.364 ( -10.611 -7.633 0.020) 13.071 1.429 ( -0.234 -0.384 0.001) 0.450 1.494 ( -1.783 0.424 0.092) 1.835 1.700 ( 3.582 1.422 0.139) 3.856 1.808 ( -1.711 -0.148 -0.254) 1.736 2.152 ( 6.578 5.410 0.015) 8.517 2.239 ( 3.623 4.677 0.089) 5.916 2.303 ( 0.522 3.145 -0.067) 3.189 2.354 ( -3.204 0.906 0.024) 3.330 2.745 ( 7.688 8.005 -0.010) 11.099 2.952 ( -2.184 3.561 0.004) 4.177 4.029 ( 4.239 1.675 0.008) 4.558 4.218 ( -4.887 -2.562 0.027) 5.518 4.969 ( 9.738 9.538 -0.051) 13.631 5.363 ( -9.488 8.513 0.024) 12.748 5.809 ( 8.794 -8.255 0.013) 12.061 6.161 ( -8.604 -8.885 0.001) 12.369 7.041 ( 3.625 3.751 -0.070) 5.217 7.142 ( -1.443 1.026 0.059) 1.771 ======================= Grid point 227 (53/84) ======================= q-point: (-0.50 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( -2.647 0.062 0.378) 2.674 0.866 ( 2.647 0.062 0.378) 2.674 0.931 ( -4.667 -3.452 -0.297) 5.812 0.931 ( 4.667 -3.452 -0.297) 5.812 1.160 ( -9.397 -5.413 -0.037) 10.845 1.160 ( 9.397 -5.413 -0.037) 10.845 1.453 ( -2.010 1.152 0.050) 2.318 1.453 ( 2.010 1.152 0.050) 2.318 1.764 ( -2.677 0.627 -0.091) 2.750 1.764 ( 2.677 0.627 -0.091) 2.750 2.270 ( -4.935 3.132 0.036) 5.845 2.270 ( 4.935 3.132 0.036) 5.845 2.292 ( -1.547 3.812 -0.006) 4.114 2.292 ( 1.547 3.812 -0.006) 4.114 2.877 ( -5.188 6.014 -0.002) 7.943 2.877 ( 5.188 6.014 -0.002) 7.943 4.121 ( -4.720 -0.209 0.018) 4.725 4.121 ( 4.720 -0.209 0.018) 4.725 5.167 ( -9.775 9.329 -0.015) 13.512 5.167 ( 9.775 9.329 -0.015) 13.512 5.986 ( -8.666 -8.879 0.005) 12.407 5.986 ( 8.666 -8.879 0.005) 12.407 7.103 ( -2.467 2.436 -0.001) 3.467 7.103 ( 2.467 2.436 -0.001) 3.467 ======================= Grid point 239 (54/84) ======================= q-point: ( 0.42 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.817 ( 0.884 0.884 0.361) 1.301 0.836 ( 1.700 1.700 0.277) 2.420 0.915 ( -1.639 -1.639 -0.202) 2.327 0.945 ( -4.307 -4.307 -0.145) 6.092 0.987 ( 2.108 2.108 -0.137) 2.985 1.204 ( -7.663 -7.663 -0.000) 10.837 1.444 ( 1.442 1.442 0.064) 2.040 1.493 ( -0.511 -0.511 0.147) 0.737 1.741 ( 2.112 2.112 -0.086) 2.989 1.801 ( -0.710 -0.710 -0.360) 1.066 2.249 ( 4.091 4.091 0.037) 5.786 2.315 ( 2.767 2.767 0.107) 3.914 2.346 ( 1.139 1.139 0.004) 1.611 2.353 ( -0.920 -0.920 0.035) 1.301 2.885 ( 5.655 5.655 -0.003) 7.997 2.993 ( 0.459 0.459 0.006) 0.648 4.073 ( 2.484 2.484 0.004) 3.513 4.171 ( -2.247 -2.247 0.017) 3.178 5.161 ( 9.396 9.396 -0.030) 13.288 5.467 ( -0.929 -0.929 0.019) 1.314 5.705 ( 0.624 0.624 -0.002) 0.882 5.984 ( -8.587 -8.587 -0.001) 12.144 7.103 ( 2.406 2.406 -0.035) 3.403 7.152 ( -0.060 -0.060 0.031) 0.090 ======================= Grid point 240 (55/84) ======================= q-point: (-0.50 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( -1.843 -1.591 0.520) 2.490 0.854 ( 1.843 -1.591 0.520) 2.490 0.883 ( -0.542 -0.725 -0.394) 0.987 0.883 ( 0.542 -0.725 -0.394) 0.987 1.067 ( -5.562 -3.360 -0.025) 6.498 1.067 ( 5.562 -3.360 -0.025) 6.498 1.474 ( -1.312 0.780 0.139) 1.533 1.474 ( 1.312 0.780 0.139) 1.533 1.778 ( -1.514 0.585 -0.307) 1.652 1.778 ( 1.514 0.585 -0.307) 1.652 2.317 ( -2.574 1.520 0.047) 2.990 2.317 ( 2.574 1.520 0.047) 2.990 2.351 ( -0.772 1.938 0.071) 2.087 2.351 ( 0.772 1.938 0.071) 2.087 2.970 ( -2.699 3.130 0.003) 4.133 2.970 ( 2.699 3.130 0.003) 4.133 4.124 ( -2.424 0.328 0.007) 2.446 4.124 ( 2.424 0.328 0.007) 2.446 5.345 ( -8.521 7.959 -0.008) 11.660 5.345 ( 8.521 7.959 -0.008) 11.660 5.815 ( -7.812 -7.671 0.001) 10.949 5.815 ( 7.812 -7.671 0.001) 10.949 7.139 ( -1.174 1.207 -0.001) 1.684 7.139 ( 1.174 1.207 -0.001) 1.684 ======================= Grid point 259 (56/84) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( 0.000 0.000 0.228) 0.228 0.833 ( 0.000 0.000 0.228) 0.228 0.878 ( 0.000 0.000 -0.098) 0.098 0.878 ( 0.000 0.000 -0.098) 0.098 1.032 ( 0.000 0.000 -0.000) 0.000 1.032 ( 0.000 0.000 -0.000) 0.000 1.482 ( 0.000 0.000 0.181) 0.181 1.482 ( 0.000 0.000 0.181) 0.181 1.784 ( 0.000 0.000 -0.408) 0.408 1.784 ( 0.000 0.000 -0.408) 0.408 2.332 ( 0.000 0.000 0.051) 0.051 2.332 ( 0.000 0.000 0.051) 0.051 2.370 ( 0.000 0.000 0.105) 0.105 2.370 ( 0.000 0.000 0.105) 0.105 3.002 ( 0.000 0.000 0.005) 0.005 3.002 ( 0.000 0.000 0.005) 0.005 4.128 ( 0.000 0.000 0.003) 0.003 4.128 ( 0.000 0.000 0.003) 0.003 5.447 ( 0.000 0.000 -0.004) 0.004 5.447 ( 0.000 0.000 -0.004) 0.004 5.717 ( 0.000 0.000 -0.002) 0.002 5.717 ( 0.000 0.000 -0.002) 0.002 7.152 ( 0.000 0.000 -0.002) 0.002 7.152 ( 0.000 0.000 -0.002) 0.002 ======================= Grid point 338 (57/84) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.277 ( -0.000 -0.000 0.000) 0.000 0.277 ( 0.000 0.000 0.000) 0.000 0.304 ( 0.000 0.000 -0.000) 0.000 0.304 ( 0.000 0.000 -0.000) 0.000 0.459 ( 0.000 0.000 -9.146) 9.146 0.459 ( 0.000 0.000 9.146) 9.146 1.186 ( -0.000 -0.000 0.000) 0.000 1.186 ( -0.000 0.000 0.000) 0.000 1.629 ( -0.000 0.000 0.000) 0.000 1.629 ( -0.000 0.000 0.000) 0.000 1.889 ( 0.000 0.000 0.000) 0.000 1.889 ( 0.000 0.000 0.000) 0.000 2.541 ( 0.000 0.000 -0.904) 0.904 2.541 ( -0.000 0.000 0.904) 0.904 2.850 ( -0.000 0.000 -0.100) 0.100 2.850 ( -0.000 0.000 0.100) 0.100 3.647 ( 0.000 0.000 0.000) 0.000 3.647 ( 0.000 0.000 0.000) 0.000 5.413 ( 0.000 -0.000 0.000) 0.000 5.413 ( 0.000 0.000 0.000) 0.000 5.766 ( 0.000 0.000 -2.178) 2.178 5.766 ( 0.000 0.000 2.178) 2.178 7.251 ( 0.000 0.000 -1.771) 1.771 7.251 ( -0.000 -0.000 1.771) 1.771 ======================= Grid point 340 (58/84) ======================= q-point: ( 0.08 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.344 ( 4.294 0.000 -3.169) 5.337 0.344 ( 4.294 0.000 3.169) 5.337 0.406 ( 7.357 0.000 -0.501) 7.374 0.406 ( 7.357 0.000 0.501) 7.374 0.545 ( 9.789 0.000 -4.519) 10.781 0.545 ( 9.789 0.000 4.519) 10.781 1.231 ( 3.792 0.000 -0.146) 3.795 1.231 ( 3.792 0.000 0.146) 3.795 1.620 ( -0.935 0.000 -0.077) 0.939 1.620 ( -0.935 0.000 0.077) 0.939 1.945 ( 4.269 0.000 -0.534) 4.303 1.945 ( 4.269 0.000 0.534) 4.303 2.510 ( -3.008 0.000 -0.520) 3.053 2.510 ( -3.008 0.000 0.520) 3.053 2.824 ( -2.553 0.000 -0.003) 2.553 2.824 ( -2.553 0.000 0.003) 2.553 3.685 ( 3.497 0.000 -0.006) 3.497 3.685 ( 3.497 0.000 0.006) 3.497 5.338 ( -6.884 0.000 -0.051) 6.884 5.338 ( -6.884 0.000 0.051) 6.884 5.841 ( 6.735 0.000 -0.980) 6.806 5.841 ( 6.735 0.000 0.980) 6.806 7.211 ( -3.144 0.000 -2.760) 4.183 7.211 ( -3.144 0.000 2.760) 4.183 ======================= Grid point 342 (59/84) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 133 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.417 ( 3.929 0.000 -4.131) 5.701 0.417 ( 3.929 0.000 4.131) 5.701 0.585 ( 9.772 0.000 -1.786) 9.934 0.585 ( 9.772 0.000 1.786) 9.934 0.805 ( 14.242 0.000 -0.307) 14.245 0.805 ( 14.242 0.000 0.307) 14.245 1.321 ( 4.872 0.000 -0.525) 4.901 1.321 ( 4.872 0.000 0.525) 4.901 1.589 ( -2.050 0.000 -0.141) 2.054 1.589 ( -2.050 0.000 0.141) 2.054 2.027 ( 3.438 0.000 -0.268) 3.449 2.027 ( 3.438 0.000 0.268) 3.449 2.425 ( -5.258 0.000 -0.200) 5.261 2.425 ( -5.258 0.000 0.200) 5.261 2.748 ( -4.865 0.000 -0.000) 4.865 2.748 ( -4.865 0.000 0.000) 4.865 3.781 ( 5.817 0.000 -0.066) 5.817 3.781 ( 5.817 0.000 0.066) 5.817 5.166 ( -9.372 0.000 -0.001) 9.372 5.166 ( -9.372 0.000 0.001) 9.372 6.004 ( 8.713 0.000 -1.355) 8.818 6.004 ( 8.713 0.000 1.355) 8.818 7.143 ( -3.501 0.000 -2.524) 4.316 7.143 ( -3.501 0.000 2.524) 4.316 ======================= Grid point 344 (60/84) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.521 ( 6.286 0.000 -1.115) 6.384 0.521 ( 6.286 0.000 1.115) 6.384 0.784 ( 9.545 0.000 -1.564) 9.672 0.784 ( 9.545 0.000 1.564) 9.672 1.092 ( 13.664 0.000 -0.004) 13.664 1.092 ( 13.664 0.000 0.004) 13.664 1.422 ( 4.894 0.000 -0.457) 4.916 1.422 ( 4.894 0.000 0.457) 4.916 1.542 ( -2.263 0.000 -0.107) 2.265 1.542 ( -2.263 0.000 0.107) 2.265 2.080 ( 1.791 0.000 -0.001) 1.791 2.080 ( 1.791 0.000 0.001) 1.791 2.300 ( -6.936 0.000 -0.056) 6.936 2.300 ( -6.936 0.000 0.056) 6.936 2.629 ( -6.872 0.000 -0.000) 6.872 2.629 ( -6.872 0.000 0.000) 6.872 3.916 ( 7.435 0.000 -0.118) 7.436 3.916 ( 7.435 0.000 0.118) 7.436 4.975 ( -9.347 0.000 -0.031) 9.348 4.975 ( -9.347 0.000 0.031) 9.348 6.183 ( 8.815 0.000 -1.449) 8.933 6.183 ( 8.815 0.000 1.449) 8.933 7.065 ( -4.261 0.000 -1.390) 4.482 7.065 ( -4.261 0.000 1.390) 4.482 ======================= Grid point 346 (61/84) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 133 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( 7.564 0.000 -0.310) 7.570 0.664 ( 7.564 0.000 0.310) 7.570 0.955 ( 6.773 0.000 -2.123) 7.098 0.955 ( 6.773 0.000 2.123) 7.098 1.329 ( 8.029 0.000 -0.102) 8.030 1.329 ( 8.029 0.000 0.102) 8.030 1.512 ( 4.359 0.000 -0.098) 4.360 1.512 ( 4.359 0.000 0.098) 4.360 1.537 ( 3.293 0.000 -0.044) 3.293 1.537 ( 3.293 0.000 0.044) 3.293 2.099 ( 0.132 0.000 -0.126) 0.182 2.099 ( 0.132 0.000 0.126) 0.182 2.150 ( -7.676 0.000 -0.013) 7.676 2.150 ( -7.676 0.000 0.013) 7.676 2.473 ( -8.435 0.000 -0.001) 8.435 2.473 ( -8.435 0.000 0.001) 8.435 4.078 ( 8.433 0.000 -0.139) 8.435 4.078 ( 8.433 0.000 0.139) 8.435 4.790 ( -8.893 0.000 -0.128) 8.894 4.790 ( -8.893 0.000 0.128) 8.894 6.360 ( 8.646 0.000 -1.168) 8.724 6.360 ( 8.646 0.000 1.168) 8.724 6.967 ( -5.474 0.000 -0.430) 5.491 6.967 ( -5.474 0.000 0.430) 5.491 ======================= Grid point 348 (62/84) ======================= q-point: ( 0.42 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( 7.376 0.000 -1.082) 7.455 0.818 ( 7.376 0.000 1.082) 7.455 1.024 ( -0.511 0.000 -3.035) 3.078 1.024 ( -0.511 0.000 3.035) 3.078 1.429 ( 4.634 0.000 -0.110) 4.635 1.429 ( 4.634 0.000 0.110) 4.635 1.574 ( 0.788 0.000 -0.006) 0.788 1.574 ( 0.788 0.000 0.006) 0.788 1.698 ( 10.192 0.000 -0.050) 10.193 1.698 ( 10.192 0.000 0.050) 10.193 2.000 ( -6.650 0.000 -0.005) 6.650 2.000 ( -6.650 0.000 0.005) 6.650 2.097 ( 0.143 0.000 -0.130) 0.193 2.097 ( 0.143 0.000 0.130) 0.193 2.294 ( -8.861 0.000 -0.002) 8.861 2.294 ( -8.861 0.000 0.002) 8.861 4.254 ( 8.855 0.000 -0.167) 8.857 4.254 ( 8.855 0.000 0.167) 8.857 4.612 ( -8.737 0.000 -0.206) 8.740 4.612 ( -8.737 0.000 0.206) 8.740 6.532 ( 8.341 0.000 -0.652) 8.366 6.532 ( 8.341 0.000 0.652) 8.366 6.843 ( -6.736 0.000 -0.012) 6.736 6.843 ( -6.736 0.000 0.012) 6.736 ======================= Grid point 350 (63/84) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 77 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.953 ( -5.650 0.000 -1.977) 5.986 0.953 ( 5.650 0.000 -1.977) 5.986 0.953 ( -5.650 0.000 1.977) 5.986 0.953 ( 5.650 0.000 1.977) 5.986 1.533 ( -4.547 0.000 -0.153) 4.550 1.533 ( -4.547 0.000 0.153) 4.550 1.533 ( 4.547 0.000 -0.153) 4.550 1.533 ( 4.547 0.000 0.153) 4.550 1.875 ( -6.710 0.000 -0.023) 6.710 1.875 ( -6.710 0.000 0.023) 6.710 1.875 ( 6.710 0.000 -0.023) 6.710 1.875 ( 6.710 0.000 0.023) 6.710 2.141 ( -5.134 0.000 -0.011) 5.134 2.141 ( 5.134 0.000 -0.011) 5.134 2.141 ( -5.134 0.000 0.011) 5.134 2.141 ( 5.134 0.000 0.011) 5.134 4.434 ( -8.848 0.000 -0.206) 8.851 4.434 ( 8.848 0.000 -0.206) 8.851 4.434 ( -8.848 0.000 0.206) 8.851 4.434 ( 8.848 0.000 0.206) 8.851 6.696 ( -7.734 0.000 -0.158) 7.735 6.696 ( 7.734 0.000 -0.158) 7.735 6.696 ( -7.734 0.000 0.158) 7.735 6.696 ( 7.734 0.000 0.158) 7.735 ======================= Grid point 366 (64/84) ======================= q-point: ( 0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 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| 0.339 ( 2.841 2.841 0.000) 4.018 0.371 ( 3.033 3.033 -0.000) 4.289 0.397 ( 2.358 2.358 0.000) 3.334 0.415 ( 1.149 1.149 -0.000) 1.625 0.648 ( 9.012 9.012 0.000) 12.745 0.748 ( 13.826 13.826 -0.000) 19.553 1.248 ( 2.040 2.040 0.000) 2.884 1.294 ( 4.984 4.984 0.000) 7.048 1.600 ( -1.461 -1.461 0.000) 2.067 1.624 ( -0.237 -0.237 0.000) 0.335 1.899 ( 0.308 0.308 0.000) 0.435 2.058 ( 5.256 5.256 0.000) 7.434 2.438 ( -4.827 -4.827 0.000) 6.826 2.523 ( -0.726 -0.726 0.000) 1.027 2.737 ( -5.402 -5.402 0.000) 7.639 2.860 ( 0.472 0.472 0.000) 0.667 3.675 ( 1.308 1.308 0.000) 1.849 3.761 ( 5.079 5.079 0.000) 7.182 5.186 ( -8.391 -8.391 0.000) 11.867 5.436 ( 1.151 1.151 0.000) 1.628 5.717 ( -1.945 -1.945 0.000) 2.750 6.019 ( 9.025 9.025 0.000) 12.764 7.150 ( -3.950 -3.950 0.000) 5.586 7.216 ( -0.846 -0.846 0.000) 1.196 ======================= Grid point 368 (65/84) ======================= q-point: ( 0.17 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 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| 0.431 ( 5.349 1.900 0.000) 5.677 0.443 ( 3.320 1.840 -0.000) 3.796 0.502 ( 7.426 -2.037 0.000) 7.701 0.537 ( 10.935 -4.294 -0.000) 11.748 0.847 ( 9.970 7.952 0.000) 12.753 1.047 ( 15.165 14.115 0.000) 20.717 1.303 ( 3.256 0.650 0.000) 3.320 1.412 ( 6.145 5.903 0.000) 8.521 1.561 ( -2.259 -1.574 0.000) 2.753 1.609 ( -1.180 0.731 0.000) 1.388 1.932 ( 2.268 -3.110 0.000) 3.849 2.143 ( 3.188 5.135 0.000) 6.044 2.319 ( -6.812 -6.280 0.000) 9.265 2.482 ( -3.277 1.571 0.000) 3.634 2.609 ( -7.205 -7.837 0.000) 10.646 2.843 ( -2.129 3.441 0.000) 4.046 3.732 ( 4.085 -0.856 0.000) 4.174 3.885 ( 7.046 6.273 0.000) 9.434 5.007 ( -9.074 -7.798 0.000) 11.965 5.341 ( -8.437 9.162 0.000) 12.454 5.802 ( 8.133 -9.883 0.000) 12.800 6.199 ( 8.723 9.351 0.000) 12.788 7.062 ( -4.705 -4.774 0.000) 6.703 7.187 ( -1.876 1.280 0.000) 2.272 ======================= Grid point 370 (66/84) ======================= q-point: ( 0.25 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 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| 0.530 ( 5.278 1.136 0.000) 5.399 0.560 ( 7.399 3.282 0.000) 8.094 0.678 ( 9.251 -4.104 0.000) 10.120 0.780 ( 12.436 -5.484 0.000) 13.592 1.030 ( 7.387 3.922 0.000) 8.364 1.349 ( 14.292 14.057 0.000) 20.046 1.376 ( 3.852 -0.475 0.000) 3.881 1.517 ( 2.675 4.064 0.000) 4.866 1.524 ( -0.645 -0.047 0.000) 0.647 1.591 ( 0.875 4.214 0.000) 4.304 1.972 ( 1.476 -4.533 0.000) 4.767 2.161 ( -6.832 -6.232 0.000) 9.247 2.198 ( 0.467 3.762 0.000) 3.791 2.391 ( -5.756 2.554 0.000) 6.297 2.451 ( -8.179 -8.629 0.000) 11.889 2.775 ( -4.574 6.161 0.000) 7.674 3.835 ( 5.976 -2.669 0.000) 6.545 4.043 ( 8.449 7.203 0.000) 11.102 4.825 ( -8.847 -6.914 0.000) 11.228 5.154 ( -9.528 9.643 0.000) 13.556 5.986 ( 9.419 -9.847 0.000) 13.626 6.372 ( 8.269 9.032 0.000) 12.246 6.959 ( -5.514 -5.979 0.000) 8.133 7.139 ( -2.968 2.752 0.000) 4.047 ======================= Grid point 372 (67/84) ======================= q-point: ( 0.33 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 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| 0.651 ( 6.487 0.099 0.000) 6.488 0.721 ( 8.168 3.906 0.000) 9.054 0.860 ( 8.390 -4.342 0.000) 9.447 1.011 ( 8.308 -0.776 0.000) 8.344 1.131 ( 4.050 -6.351 0.000) 7.532 1.453 ( 3.523 -1.310 0.000) 3.758 1.481 ( -2.199 2.523 0.000) 3.347 1.568 ( 5.389 3.903 0.000) 6.654 1.635 ( 9.383 10.592 0.000) 14.150 1.658 ( 5.668 8.172 0.000) 9.945 1.988 ( 0.056 -4.930 0.000) 4.931 2.007 ( -6.839 -7.046 0.000) 9.820 2.215 ( 0.592 5.383 0.000) 5.415 2.246 ( -8.327 -4.981 0.000) 9.703 2.288 ( -7.862 -0.521 0.000) 7.879 2.660 ( -6.732 8.470 0.000) 10.820 3.970 ( 7.285 -4.167 0.000) 8.393 4.223 ( 9.178 7.873 0.000) 12.092 4.648 ( -8.651 -6.376 0.000) 10.746 4.964 ( -9.186 9.342 0.000) 13.102 6.176 ( 9.242 -9.239 0.000) 13.068 6.535 ( 7.910 8.375 0.000) 11.520 6.837 ( -6.539 -7.120 0.000) 9.667 7.065 ( -4.327 3.974 0.000) 5.875 ======================= Grid point 374 (68/84) ======================= q-point: ( 0.42 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 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| 0.786 ( 6.655 -0.971 0.000) 6.725 0.880 ( 7.195 3.672 0.000) 8.078 0.995 ( 3.968 -2.179 0.000) 4.527 1.023 ( -4.043 -0.744 0.000) 4.111 1.298 ( 9.838 -7.724 0.000) 12.508 1.447 ( 0.119 -0.064 0.000) 0.135 1.503 ( 0.864 -2.261 0.000) 2.420 1.635 ( -4.646 0.256 0.000) 4.653 1.723 ( 9.081 4.335 0.000) 10.063 1.859 ( 7.878 10.264 0.000) 12.939 1.929 ( -0.450 -0.049 0.000) 0.453 1.981 ( -0.321 -4.569 0.000) 4.581 2.077 ( -7.909 -10.285 0.000) 12.975 2.125 ( -8.088 5.857 0.000) 9.986 2.237 ( 2.405 7.237 0.000) 7.627 2.506 ( -8.229 10.095 0.000) 13.024 4.127 ( 8.146 -5.275 0.000) 9.705 4.411 ( 9.302 8.313 0.000) 12.475 4.472 ( -8.648 -6.157 0.000) 10.616 4.780 ( -8.955 8.952 0.000) 12.662 6.359 ( 8.839 -8.814 0.000) 12.483 6.692 ( 7.480 7.447 0.000) 10.555 6.694 ( -7.529 -7.961 -0.000) 10.958 6.963 ( -5.678 5.154 0.000) 7.669 ======================= Grid point 376 (69/84) ======================= q-point: (-0.50 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.916 ( -6.077 -1.615 -0.000) 6.288 0.916 ( 6.077 -1.615 0.000) 6.288 0.996 ( -3.584 1.917 0.000) 4.065 0.996 ( 3.584 1.917 0.000) 4.065 1.461 ( -5.393 -4.456 0.000) 6.996 1.461 ( 5.393 -4.456 0.000) 6.996 1.512 ( -5.848 -2.937 0.000) 6.544 1.512 ( 5.848 -2.937 0.000) 6.544 1.912 ( -9.026 -1.233 0.000) 9.110 1.912 ( 9.026 -1.233 0.000) 9.110 1.937 ( -0.381 5.764 0.000) 5.777 1.937 ( 0.381 5.764 0.000) 5.777 2.000 ( -3.059 -1.086 0.000) 3.246 2.000 ( 3.059 -1.086 0.000) 3.246 2.340 ( -7.483 10.132 0.000) 12.596 2.340 ( 7.483 10.132 0.000) 12.596 4.297 ( -8.571 -5.903 0.000) 10.407 4.297 ( 8.571 -5.903 0.000) 10.407 4.598 ( -9.091 8.626 0.000) 12.532 4.598 ( 9.091 8.626 0.000) 12.532 6.533 ( -8.300 -8.472 0.000) 11.860 6.533 ( 8.300 -8.472 0.000) 11.860 6.837 ( -6.765 6.335 0.000) 9.268 6.837 ( 6.765 6.335 0.000) 9.268 ======================= Grid point 394 (70/84) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 121 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.484 ( 4.017 4.017 0.000) 5.682 0.496 ( 2.860 2.860 0.000) 4.045 0.525 ( 4.314 4.314 -0.000) 6.101 0.547 ( 5.567 5.567 0.000) 7.873 1.014 ( 7.477 7.477 0.000) 10.575 1.337 ( 2.543 2.543 0.000) 3.597 1.346 ( 15.011 15.011 0.000) 21.228 1.532 ( -0.803 -0.803 0.000) 1.135 1.533 ( 4.687 4.687 0.000) 6.628 1.628 ( 2.127 2.127 0.000) 3.008 1.900 ( -0.348 -0.348 0.000) 0.493 2.166 ( -7.470 -7.470 0.000) 10.564 2.234 ( 2.594 2.594 0.000) 3.669 2.434 ( -9.210 -9.210 0.000) 13.025 2.489 ( -0.948 -0.948 0.000) 1.340 2.886 ( 0.806 0.806 0.000) 1.140 3.745 ( 2.028 2.028 0.000) 2.868 4.030 ( 7.953 7.953 0.000) 11.247 4.848 ( -7.816 -7.816 0.000) 11.053 5.502 ( 2.025 2.025 0.000) 2.863 5.637 ( -1.815 -1.815 0.000) 2.567 6.381 ( 8.569 8.569 0.000) 12.118 6.953 ( -5.857 -5.857 0.000) 8.284 7.197 ( -0.267 -0.267 0.000) 0.377 ======================= Grid point 396 (71/84) ======================= q-point: ( 0.25 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 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| 0.565 ( 4.224 2.380 0.000) 4.848 0.604 ( 7.438 0.438 0.000) 7.451 0.685 ( 7.562 5.384 0.000) 9.283 0.686 ( 10.263 -2.403 -0.000) 10.540 1.113 ( 1.555 2.455 0.000) 2.906 1.400 ( 3.493 2.675 -0.000) 4.400 1.556 ( -1.238 0.837 0.000) 1.495 1.557 ( 3.832 3.681 0.000) 5.314 1.644 ( 14.073 14.328 0.000) 20.084 1.723 ( 5.554 7.797 0.000) 9.573 1.903 ( 0.318 -2.341 0.000) 2.362 1.997 ( -8.325 -8.834 0.000) 12.138 2.239 ( -9.954 -10.502 0.000) 14.470 2.281 ( 1.855 3.512 0.000) 3.972 2.447 ( -3.216 1.183 0.000) 3.426 2.876 ( -1.862 3.724 0.000) 4.163 3.809 ( 4.230 0.115 0.000) 4.232 4.204 ( 9.052 8.526 0.000) 12.435 4.690 ( -7.875 -6.504 0.000) 10.213 5.362 ( -9.665 10.759 0.000) 14.462 5.784 ( 10.003 -10.012 0.000) 14.153 6.547 ( 7.780 8.223 0.000) 11.320 6.826 ( -6.722 -7.078 0.000) 9.761 7.177 ( -1.702 1.054 0.000) 2.002 ======================= Grid point 398 (72/84) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 218 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.663 ( 5.325 1.090 0.000) 5.436 0.768 ( 8.358 -1.628 0.000) 8.515 0.839 ( 7.390 4.564 0.000) 8.686 0.915 ( 11.888 -5.474 0.000) 13.088 1.086 ( -3.461 -1.094 0.000) 3.630 1.467 ( 2.752 2.488 -0.000) 3.710 1.512 ( -2.804 1.089 0.000) 3.008 1.680 ( 7.471 6.824 0.000) 10.118 1.739 ( -6.426 -1.408 0.000) 6.578 1.906 ( 11.060 12.853 0.000) 16.957 1.907 ( 0.187 -2.921 0.000) 2.927 1.915 ( 2.748 1.171 0.000) 2.987 2.038 ( -9.536 -11.044 0.000) 14.591 2.317 ( 2.056 4.770 0.000) 5.195 2.360 ( -5.242 3.166 0.000) 6.124 2.812 ( -4.443 6.414 0.000) 7.803 3.912 ( 5.860 -1.501 0.000) 6.049 4.393 ( 9.551 8.829 0.000) 13.006 4.528 ( -8.094 -5.523 0.000) 9.798 5.165 ( -9.656 10.372 0.000) 14.171 5.986 ( 9.721 -9.450 0.000) 13.558 6.682 ( -7.477 -8.104 0.000) 11.027 6.697 ( 7.046 7.514 0.000) 10.301 7.128 ( -3.110 2.280 0.000) 3.856 ======================= Grid point 400 (73/84) ======================= q-point: ( 0.42 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 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| 0.775 ( 5.602 -0.112 0.000) 5.603 0.928 ( 6.955 -1.956 0.000) 7.225 0.971 ( 5.150 2.834 0.000) 5.878 0.995 ( -4.999 -1.970 0.000) 5.373 1.157 ( 11.577 -5.904 0.000) 12.996 1.455 ( -2.261 0.882 0.000) 2.427 1.486 ( -1.835 0.227 0.000) 1.849 1.574 ( -8.028 -5.001 0.000) 9.458 1.804 ( 2.920 2.019 0.000) 3.551 1.874 ( -5.780 -9.290 0.000) 10.941 1.941 ( 4.767 1.770 0.000) 5.085 2.001 ( 4.321 5.913 0.000) 7.324 2.062 ( 3.706 9.098 0.000) 9.824 2.236 ( -6.929 4.819 0.000) 8.440 2.393 ( 5.999 8.205 0.000) 10.164 2.697 ( -6.745 8.620 0.000) 10.945 4.044 ( 7.103 -2.841 0.000) 7.650 4.362 ( -8.223 -4.747 0.000) 9.495 4.588 ( 9.589 9.036 0.000) 13.176 4.972 ( -9.437 9.823 0.000) 13.621 6.176 ( 9.082 -9.162 0.000) 12.901 6.524 ( -8.075 -8.745 0.000) 11.903 6.832 ( 6.305 6.400 0.000) 8.984 7.052 ( -4.387 3.598 0.000) 5.674 ======================= Grid point 402 (74/84) ======================= q-point: (-0.50 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 127 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( -5.470 -1.152 0.000) 5.590 0.888 ( 5.470 -1.152 0.000) 5.590 1.019 ( -1.158 0.100 0.000) 1.163 1.019 ( 1.158 0.100 0.000) 1.163 1.371 ( -8.954 -4.458 0.000) 10.003 1.371 ( 8.954 -4.458 0.000) 10.003 1.454 ( -2.990 -2.141 0.000) 3.678 1.454 ( 2.990 -2.141 0.000) 3.678 1.819 ( -0.449 -4.374 0.000) 4.397 1.819 ( 0.449 -4.374 0.000) 4.397 2.070 ( -2.094 6.709 0.000) 7.028 2.070 ( 2.094 6.709 0.000) 7.028 2.084 ( -7.874 5.600 0.000) 9.662 2.084 ( 7.874 5.600 0.000) 9.662 2.544 ( -8.087 9.790 0.000) 12.699 2.544 ( 8.087 9.790 0.000) 12.699 4.197 ( -7.926 -3.910 0.000) 8.839 4.197 ( 7.926 -3.910 0.000) 8.839 4.781 ( -9.449 9.340 0.000) 13.286 4.781 ( 9.449 9.340 0.000) 13.286 6.355 ( -8.558 -9.023 0.000) 12.436 6.355 ( 8.558 -9.023 0.000) 12.436 6.952 ( -5.449 5.022 0.000) 7.410 6.952 ( 5.449 5.022 0.000) 7.410 ======================= Grid point 422 (75/84) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 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| 0.624 ( 3.244 3.244 0.000) 4.587 0.643 ( 3.611 3.611 0.000) 5.106 0.704 ( 4.336 4.336 -0.000) 6.132 0.817 ( 6.913 6.913 0.000) 9.776 1.112 ( -2.094 -2.094 0.000) 2.962 1.471 ( 3.887 3.887 -0.000) 5.496 1.555 ( -0.762 -0.762 0.000) 1.077 1.676 ( 7.604 7.604 0.000) 10.753 1.808 ( -9.182 -9.182 0.000) 12.985 1.871 ( -0.961 -0.961 0.000) 1.360 1.883 ( 7.270 7.270 0.000) 10.282 1.925 ( 12.746 12.746 0.000) 18.025 2.021 ( -10.807 -10.807 0.000) 15.283 2.344 ( 2.960 2.960 0.000) 4.187 2.447 ( -1.110 -1.110 0.000) 1.569 2.924 ( 1.022 1.022 0.000) 1.445 3.837 ( 2.558 2.558 0.000) 3.618 4.385 ( 9.311 9.311 0.000) 13.168 4.557 ( -6.600 -6.600 0.000) 9.334 5.573 ( -1.425 -1.425 0.000) 2.016 5.590 ( 2.114 2.114 0.000) 2.989 6.674 ( -7.800 -7.800 0.000) 11.030 6.703 ( 7.193 7.193 0.000) 10.173 7.183 ( -0.483 -0.483 0.000) 0.684 ======================= Grid point 424 (76/84) ======================= q-point: ( 0.33 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 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| 0.696 ( 3.934 2.144 0.000) 4.480 0.743 ( 5.916 -0.229 0.000) 5.921 0.843 ( 8.602 -1.316 0.000) 8.702 0.949 ( 5.720 5.260 0.000) 7.771 1.050 ( -3.559 -2.310 0.000) 4.243 1.526 ( -2.029 0.293 0.000) 2.050 1.538 ( 1.921 4.123 -0.000) 4.549 1.621 ( -8.714 -7.415 0.000) 11.442 1.812 ( -8.667 -10.567 0.000) 13.667 1.822 ( 2.740 4.515 0.000) 5.282 1.877 ( 4.633 1.518 0.000) 4.875 2.022 ( 6.131 6.644 0.000) 9.041 2.137 ( 7.347 9.189 0.000) 11.765 2.402 ( -3.290 0.959 0.000) 3.427 2.422 ( 5.457 6.148 0.000) 8.220 2.916 ( -1.818 3.837 0.000) 4.246 3.909 ( 4.425 1.116 0.000) 4.564 4.421 ( -6.900 -5.123 0.000) 8.594 4.578 ( 9.664 9.372 0.000) 13.462 5.375 ( -10.038 10.060 0.000) 14.211 5.795 ( 10.039 -9.242 0.000) 13.645 6.512 ( -8.208 -8.585 0.000) 11.877 6.838 ( 6.070 6.334 0.000) 8.773 7.159 ( -1.814 0.793 0.000) 1.980 ======================= Grid point 426 (77/84) ======================= q-point: ( 0.42 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 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| 0.782 ( 4.411 0.781 0.000) 4.480 0.872 ( 6.597 -2.701 0.000) 7.129 0.953 ( -2.931 -1.797 0.000) 3.438 1.029 ( 1.511 1.673 0.000) 2.255 1.058 ( 9.325 -4.063 0.000) 10.172 1.471 ( -4.138 -2.206 0.000) 4.689 1.478 ( -8.349 -2.472 0.000) 8.707 1.481 ( -3.486 -0.738 -0.000) 3.563 1.722 ( 0.637 -4.501 0.000) 4.546 1.810 ( -1.816 -0.337 0.000) 1.847 2.035 ( 8.246 5.928 0.000) 10.156 2.129 ( 4.340 6.145 0.000) 7.523 2.213 ( 0.860 5.778 0.000) 5.842 2.315 ( -5.262 2.926 0.000) 6.021 2.569 ( 8.296 9.002 0.000) 12.241 2.850 ( -4.650 6.369 0.000) 7.886 4.013 ( 5.770 -0.268 0.000) 5.777 4.279 ( -7.005 -3.480 0.000) 7.822 4.775 ( 9.758 9.424 0.000) 13.566 5.173 ( -9.905 9.882 0.000) 13.992 5.989 ( 9.204 -9.206 0.000) 13.018 6.343 ( -8.419 -9.007 0.000) 12.329 6.950 ( 4.981 5.142 0.000) 7.159 7.110 ( -2.946 2.205 0.000) 3.680 ======================= Grid point 428 (78/84) ======================= q-point: (-0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.872 ( -4.384 -0.392 0.000) 4.402 0.872 ( 4.384 -0.392 0.000) 4.402 0.993 ( -4.657 -2.559 0.000) 5.314 0.993 ( 4.657 -2.559 0.000) 5.314 1.272 ( -10.884 -5.402 0.000) 12.151 1.272 ( 10.884 -5.402 0.000) 12.151 1.436 ( -0.925 0.266 0.000) 0.962 1.436 ( 0.925 0.266 0.000) 0.962 1.765 ( -2.539 -1.050 0.000) 2.748 1.765 ( 2.539 -1.050 0.000) 2.748 2.191 ( -6.987 4.703 0.000) 8.422 2.191 ( 6.987 4.703 0.000) 8.422 2.196 ( -2.248 5.562 0.000) 5.999 2.196 ( 2.248 5.562 0.000) 5.999 2.730 ( -7.151 8.349 0.000) 10.993 2.730 ( 7.151 8.349 0.000) 10.993 4.140 ( -6.643 -1.804 0.000) 6.884 4.140 ( 6.643 -1.804 0.000) 6.884 4.974 ( -9.798 9.600 0.000) 13.717 4.974 ( 9.798 9.600 0.000) 13.717 6.170 ( -8.667 -9.157 0.000) 12.608 6.170 ( 8.667 -9.157 0.000) 12.608 7.040 ( -3.963 3.707 0.000) 5.427 7.040 ( 3.963 3.707 0.000) 5.427 ======================= Grid point 450 (79/84) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 121 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( 2.711 2.711 0.000) 3.834 0.763 ( 2.199 2.199 0.000) 3.109 0.866 ( 3.548 3.548 -0.000) 5.018 0.998 ( -2.666 -2.666 0.000) 3.771 1.030 ( 2.209 2.209 0.000) 3.124 1.485 ( -5.293 -5.293 0.000) 7.485 1.522 ( -0.795 -0.795 0.000) 1.124 1.584 ( -10.469 -10.469 0.000) 14.806 1.626 ( 3.520 3.520 0.000) 4.979 1.831 ( -0.955 -0.955 0.000) 1.350 2.007 ( 7.637 7.637 0.000) 10.800 2.147 ( 5.489 5.489 0.000) 7.763 2.263 ( 3.612 3.612 0.000) 5.109 2.399 ( -1.225 -1.225 0.000) 1.733 2.575 ( 8.560 8.560 0.000) 12.106 2.965 ( 0.907 0.907 0.000) 1.282 3.953 ( 3.105 3.105 0.000) 4.391 4.319 ( -4.972 -4.972 0.000) 7.031 4.771 ( 9.640 9.640 0.000) 13.633 5.516 ( -1.375 -1.375 0.000) 1.945 5.663 ( 1.440 1.440 0.000) 2.036 6.336 ( -8.672 -8.672 0.000) 12.265 6.953 ( 4.985 4.985 0.000) 7.049 7.162 ( -0.431 -0.431 0.000) 0.609 ======================= Grid point 452 (80/84) ======================= q-point: ( 0.42 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 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| 0.805 ( 3.124 1.501 0.000) 3.466 0.829 ( 4.227 -1.398 0.000) 4.452 0.930 ( -1.949 -0.529 0.000) 2.019 0.991 ( 6.293 -2.379 0.000) 6.728 1.020 ( -3.186 -2.583 0.000) 4.101 1.364 ( -10.618 -7.680 0.000) 13.105 1.429 ( -0.218 -0.368 0.000) 0.428 1.495 ( -1.796 0.468 0.000) 1.856 1.702 ( 3.448 1.343 0.000) 3.701 1.805 ( -1.646 -0.244 0.000) 1.664 2.153 ( 6.583 5.424 0.000) 8.530 2.240 ( 3.584 4.701 0.000) 5.911 2.303 ( 0.561 3.183 0.000) 3.231 2.354 ( -3.211 0.912 0.000) 3.338 2.745 ( 7.692 8.009 0.000) 11.104 2.952 ( -2.186 3.564 0.000) 4.180 4.029 ( 4.244 1.670 0.000) 4.560 4.219 ( -4.890 -2.569 0.000) 5.524 4.968 ( 9.759 9.550 0.000) 13.654 5.364 ( -9.514 8.514 0.000) 12.767 5.809 ( 8.792 -8.266 0.000) 12.067 6.161 ( -8.605 -8.889 0.000) 12.372 7.040 ( 3.668 3.774 0.000) 5.263 7.143 ( -1.475 1.010 0.000) 1.788 ======================= Grid point 454 (81/84) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 127 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( -3.224 0.227 0.000) 3.232 0.871 ( 3.224 0.227 0.000) 3.232 0.927 ( -5.186 -3.570 0.000) 6.296 0.927 ( 5.186 -3.570 0.000) 6.296 1.159 ( -9.479 -5.429 0.000) 10.924 1.159 ( 9.479 -5.429 0.000) 10.924 1.454 ( -2.045 1.202 0.000) 2.372 1.454 ( 2.045 1.202 0.000) 2.372 1.763 ( -2.547 0.498 0.000) 2.595 1.763 ( 2.547 0.498 0.000) 2.595 2.271 ( -5.002 3.140 0.000) 5.906 2.271 ( 5.002 3.140 0.000) 5.906 2.292 ( -1.556 3.862 0.000) 4.164 2.292 ( 1.556 3.862 0.000) 4.164 2.877 ( -5.192 6.018 0.000) 7.948 2.877 ( 5.192 6.018 0.000) 7.948 4.121 ( -4.727 -0.217 0.000) 4.732 4.121 ( 4.727 -0.217 0.000) 4.732 5.167 ( -9.798 9.334 0.000) 13.532 5.167 ( 9.798 9.334 0.000) 13.532 5.986 ( -8.661 -8.882 0.000) 12.406 5.986 ( 8.661 -8.882 0.000) 12.406 7.103 ( -2.507 2.436 0.000) 3.496 7.103 ( 2.507 2.436 0.000) 3.496 ======================= Grid point 478 (82/84) ======================= q-point: ( 0.42 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 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| 0.822 ( 0.793 0.793 0.000) 1.121 0.839 ( 1.762 1.762 0.000) 2.491 0.912 ( -1.583 -1.583 0.000) 2.239 0.943 ( -4.370 -4.370 0.000) 6.180 0.985 ( 2.201 2.201 0.000) 3.113 1.204 ( -7.663 -7.663 0.000) 10.837 1.445 ( 1.497 1.497 0.000) 2.117 1.495 ( -0.493 -0.493 0.000) 0.697 1.739 ( 1.950 1.950 0.000) 2.758 1.796 ( -0.734 -0.734 0.000) 1.037 2.250 ( 4.102 4.102 0.000) 5.802 2.316 ( 2.764 2.764 0.000) 3.909 2.347 ( 1.203 1.203 0.000) 1.701 2.354 ( -0.932 -0.932 0.000) 1.318 2.885 ( 5.659 5.659 0.000) 8.003 2.993 ( 0.459 0.459 0.000) 0.648 4.073 ( 2.484 2.484 -0.000) 3.513 4.171 ( -2.253 -2.253 0.000) 3.187 5.161 ( 9.409 9.409 0.000) 13.306 5.467 ( -0.943 -0.943 0.000) 1.334 5.705 ( 0.624 0.624 0.000) 0.882 5.984 ( -8.587 -8.587 0.000) 12.143 7.103 ( 2.427 2.427 0.000) 3.432 7.152 ( -0.078 -0.078 0.000) 0.111 ======================= Grid point 480 (83/84) ======================= q-point: (-0.50 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.863 ( -3.184 -2.487 0.000) 4.040 0.863 ( 3.184 -2.487 0.000) 4.040 0.876 ( -1.850 0.180 0.000) 1.859 0.876 ( 1.850 0.180 0.000) 1.859 1.067 ( -5.604 -3.338 0.000) 6.522 1.067 ( 5.604 -3.338 0.000) 6.522 1.476 ( -1.342 0.829 0.000) 1.577 1.476 ( 1.342 0.829 0.000) 1.577 1.774 ( -1.423 0.469 0.000) 1.498 1.774 ( 1.423 0.469 0.000) 1.498 2.318 ( -2.577 1.524 0.000) 2.994 2.318 ( 2.577 1.524 0.000) 2.994 2.351 ( -0.741 1.977 -0.000) 2.111 2.351 ( 0.741 1.977 0.000) 2.111 2.970 ( -2.702 3.133 0.000) 4.137 2.970 ( 2.702 3.133 0.000) 4.137 4.124 ( -2.429 0.324 0.000) 2.450 4.124 ( 2.429 0.324 0.000) 2.450 5.345 ( -8.535 7.963 0.000) 11.673 5.345 ( 8.535 7.963 0.000) 11.673 5.815 ( -7.812 -7.674 0.000) 10.950 5.815 ( 7.812 -7.674 0.000) 10.950 7.139 ( -1.194 1.207 0.000) 1.698 7.139 ( 1.194 1.207 0.000) 1.698 ======================= Grid point 518 (84/84) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 44 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.836 ( 0.000 0.000 0.000) 0.000 0.836 ( 0.000 0.000 0.000) 0.000 0.877 ( 0.000 0.000 0.000) 0.000 0.877 ( 0.000 0.000 0.000) 0.000 1.032 ( -0.000 -0.000 0.000) 0.000 1.032 ( 0.000 0.000 0.000) 0.000 1.484 ( 0.000 0.000 0.000) 0.000 1.484 ( 0.000 0.000 0.000) 0.000 1.779 ( 0.000 0.000 0.000) 0.000 1.779 ( 0.000 0.000 0.000) 0.000 2.333 ( 0.000 0.000 0.000) 0.000 2.333 ( 0.000 0.000 0.000) 0.000 2.372 ( 0.000 0.000 -0.000) 0.000 2.372 ( 0.000 0.000 0.000) 0.000 3.002 ( 0.000 0.000 0.000) 0.000 3.002 ( 0.000 0.000 0.000) 0.000 4.128 ( 0.000 0.000 -0.000) 0.000 4.128 ( 0.000 0.000 0.000) 0.000 5.447 ( 0.000 0.000 0.000) 0.000 5.447 ( 0.000 0.000 0.000) 0.000 5.717 ( 0.000 0.000 0.000) 0.000 5.717 ( 0.000 0.000 0.000) 0.000 7.152 ( 0.000 0.000 0.000) 0.000 7.152 ( 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 3/13824 10.0 46.845 46.845 8.520 -0.000 0.000 0.000 3/13824 20.0 16.296 16.296 2.275 0.000 0.000 0.000 3/13824 30.0 10.071 10.071 1.213 0.000 0.000 0.000 3/13824 40.0 7.595 7.595 0.827 0.000 0.000 0.000 3/13824 50.0 6.236 6.236 0.631 0.000 0.000 0.000 3/13824 60.0 5.353 5.353 0.512 0.000 0.000 0.000 3/13824 70.0 4.718 4.718 0.432 0.000 0.000 0.000 3/13824 80.0 4.232 4.232 0.375 0.000 0.000 0.000 3/13824 90.0 3.842 3.842 0.332 0.000 0.000 0.000 3/13824 100.0 3.521 3.521 0.298 0.000 0.000 0.000 3/13824 110.0 3.250 3.250 0.270 0.000 0.000 0.000 3/13824 120.0 3.018 3.018 0.248 0.000 0.000 0.000 3/13824 130.0 2.817 2.817 0.229 0.000 0.000 0.000 3/13824 140.0 2.640 2.640 0.212 0.000 0.000 0.000 3/13824 150.0 2.484 2.484 0.198 0.000 0.000 0.000 3/13824 160.0 2.345 2.345 0.186 0.000 0.000 0.000 3/13824 170.0 2.220 2.220 0.175 0.000 0.000 0.000 3/13824 180.0 2.108 2.108 0.166 0.000 0.000 0.000 3/13824 190.0 2.006 2.006 0.157 0.000 0.000 0.000 3/13824 200.0 1.913 1.913 0.149 0.000 0.000 0.000 3/13824 210.0 1.829 1.829 0.142 0.000 0.000 0.000 3/13824 220.0 1.751 1.751 0.136 0.000 0.000 0.000 3/13824 230.0 1.680 1.680 0.130 0.000 0.000 0.000 3/13824 240.0 1.614 1.614 0.125 0.000 0.000 0.000 3/13824 250.0 1.553 1.553 0.120 0.000 0.000 0.000 3/13824 260.0 1.496 1.496 0.115 0.000 0.000 0.000 3/13824 270.0 1.444 1.444 0.111 0.000 0.000 0.000 3/13824 280.0 1.394 1.394 0.107 0.000 0.000 0.000 3/13824 290.0 1.348 1.348 0.104 0.000 0.000 0.000 3/13824 300.0 1.305 1.305 0.100 0.000 0.000 0.000 3/13824 310.0 1.265 1.265 0.097 0.000 0.000 0.000 3/13824 320.0 1.227 1.227 0.094 0.000 0.000 0.000 3/13824 330.0 1.191 1.191 0.091 0.000 0.000 0.000 3/13824 340.0 1.157 1.157 0.089 0.000 0.000 0.000 3/13824 350.0 1.125 1.125 0.086 0.000 0.000 0.000 3/13824 360.0 1.095 1.095 0.084 0.000 0.000 0.000 3/13824 370.0 1.066 1.066 0.081 0.000 0.000 0.000 3/13824 380.0 1.039 1.039 0.079 0.000 0.000 0.000 3/13824 390.0 1.013 1.013 0.077 0.000 0.000 0.000 3/13824 400.0 0.988 0.988 0.075 0.000 0.000 0.000 3/13824 410.0 0.965 0.965 0.074 0.000 0.000 0.000 3/13824 420.0 0.942 0.942 0.072 0.000 0.000 0.000 3/13824 430.0 0.921 0.921 0.070 0.000 0.000 0.000 3/13824 440.0 0.901 0.901 0.069 0.000 0.000 0.000 3/13824 450.0 0.881 0.881 0.067 0.000 0.000 0.000 3/13824 460.0 0.862 0.862 0.066 0.000 0.000 0.000 3/13824 470.0 0.844 0.844 0.064 0.000 0.000 0.000 3/13824 480.0 0.827 0.827 0.063 0.000 0.000 0.000 3/13824 490.0 0.811 0.811 0.062 0.000 0.000 0.000 3/13824 500.0 0.795 0.795 0.061 0.000 0.000 0.000 3/13824 510.0 0.779 0.779 0.059 0.000 0.000 0.000 3/13824 520.0 0.765 0.765 0.058 0.000 0.000 0.000 3/13824 530.0 0.750 0.750 0.057 0.000 0.000 0.000 3/13824 540.0 0.737 0.737 0.056 0.000 0.000 0.000 3/13824 550.0 0.724 0.724 0.055 0.000 0.000 0.000 3/13824 560.0 0.711 0.711 0.054 0.000 0.000 0.000 3/13824 570.0 0.699 0.699 0.053 0.000 0.000 0.000 3/13824 580.0 0.687 0.687 0.052 0.000 0.000 0.000 3/13824 590.0 0.675 0.675 0.051 0.000 0.000 0.000 3/13824 600.0 0.664 0.664 0.051 0.000 0.000 0.000 3/13824 610.0 0.653 0.653 0.050 0.000 0.000 0.000 3/13824 620.0 0.643 0.643 0.049 0.000 0.000 0.000 3/13824 630.0 0.633 0.633 0.048 0.000 0.000 0.000 3/13824 640.0 0.623 0.623 0.047 0.000 0.000 0.000 3/13824 650.0 0.614 0.614 0.047 0.000 0.000 0.000 3/13824 660.0 0.605 0.605 0.046 0.000 0.000 0.000 3/13824 670.0 0.596 0.596 0.045 0.000 0.000 0.000 3/13824 680.0 0.587 0.587 0.045 0.000 0.000 0.000 3/13824 690.0 0.579 0.579 0.044 0.000 0.000 0.000 3/13824 700.0 0.570 0.570 0.043 0.000 0.000 0.000 3/13824 710.0 0.562 0.562 0.043 0.000 0.000 0.000 3/13824 720.0 0.555 0.555 0.042 0.000 0.000 0.000 3/13824 730.0 0.547 0.547 0.042 0.000 0.000 0.000 3/13824 740.0 0.540 0.540 0.041 0.000 0.000 0.000 3/13824 750.0 0.533 0.533 0.040 0.000 0.000 0.000 3/13824 760.0 0.526 0.526 0.040 0.000 0.000 0.000 3/13824 770.0 0.519 0.519 0.039 0.000 0.000 0.000 3/13824 780.0 0.512 0.512 0.039 0.000 0.000 0.000 3/13824 790.0 0.506 0.506 0.038 0.000 0.000 0.000 3/13824 800.0 0.500 0.500 0.038 0.000 0.000 0.000 3/13824 810.0 0.494 0.494 0.037 0.000 0.000 0.000 3/13824 820.0 0.488 0.488 0.037 0.000 0.000 0.000 3/13824 830.0 0.482 0.482 0.037 0.000 0.000 0.000 3/13824 840.0 0.476 0.476 0.036 0.000 0.000 0.000 3/13824 850.0 0.471 0.471 0.036 0.000 0.000 0.000 3/13824 860.0 0.465 0.465 0.035 0.000 0.000 0.000 3/13824 870.0 0.460 0.460 0.035 0.000 0.000 0.000 3/13824 880.0 0.455 0.455 0.035 0.000 0.000 0.000 3/13824 890.0 0.450 0.450 0.034 0.000 0.000 0.000 3/13824 900.0 0.445 0.445 0.034 0.000 0.000 0.000 3/13824 910.0 0.440 0.440 0.033 0.000 0.000 0.000 3/13824 920.0 0.435 0.435 0.033 0.000 0.000 0.000 3/13824 930.0 0.430 0.430 0.033 0.000 0.000 0.000 3/13824 940.0 0.426 0.426 0.032 0.000 0.000 0.000 3/13824 950.0 0.421 0.421 0.032 0.000 0.000 0.000 3/13824 960.0 0.417 0.417 0.032 0.000 0.000 0.000 3/13824 970.0 0.413 0.413 0.031 0.000 0.000 0.000 3/13824 980.0 0.409 0.409 0.031 0.000 0.000 0.000 3/13824 990.0 0.404 0.404 0.031 0.000 0.000 0.000 3/13824 1000.0 0.400 0.400 0.030 0.000 0.000 0.000 3/13824 Thermal conductivity related properties were written into "kappa-m12124.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:43:36]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|