----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:30:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.145123110000000 3.145123110000000 6.220016395000000 b 3.145123110000000 -3.145123110000000 6.220016395000000 c 3.145123110000000 3.145123110000000 -6.220016395000000 Atomic positions (fractional): *1 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 2 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 *3 Cd 0.25000000000000 0.75000000000000 0.50000000000000 112.411 4 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 *5 Te 0.64897055471221 0.62500000000000 0.52397055471221 127.600 6 Te 0.10102944528779 0.12500000000000 0.47602944528779 127.600 7 Te 0.87500000000000 0.35102944528779 0.97602944528779 127.600 8 Te 0.37500000000000 0.89897055471221 0.02397055471221 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.290246220000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.290246220000000 0.000000000000000 c 0.000000000000000 0.000000000000000 12.440032790000000 Atomic positions (fractional): *1 Zn 0.00000000000000 0.50000000000000 0.25000000000000 65.380 > 1 2 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 2 3 Zn 0.50000000000000 0.00000000000000 0.75000000000000 65.380 > 1 4 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 2 *5 Cd 0.50000000000000 0.00000000000000 0.25000000000000 112.411 > 3 6 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 > 4 7 Cd 0.00000000000000 0.50000000000000 0.75000000000000 112.411 > 3 8 Cd 0.00000000000000 0.00000000000000 0.50000000000000 112.411 > 4 *9 Te 0.25000000000000 0.27397055471221 0.37500000000000 127.600 > 5 10 Te 0.75000000000000 0.72602944528779 0.37500000000000 127.600 > 6 11 Te 0.22602944528779 0.75000000000000 0.12500000000000 127.600 > 7 12 Te 0.77397055471221 0.25000000000000 0.12500000000000 127.600 > 8 13 Te 0.75000000000000 0.77397055471221 0.87500000000000 127.600 > 5 14 Te 0.25000000000000 0.22602944528779 0.87500000000000 127.600 > 6 15 Te 0.72602944528779 0.25000000000000 0.62500000000000 127.600 > 7 16 Te 0.27397055471221 0.75000000000000 0.62500000000000 127.600 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.580492440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.580492440000000 0.000000000000000 c 0.000000000000000 0.000000000000000 24.880065580000000 Atomic positions (fractional): *1 Zn 0.00000000000000 0.25000000000000 0.12500000000000 65.380 > 1 2 Zn 0.50000000000000 0.25000000000000 0.12500000000000 65.380 > 1 3 Zn 0.00000000000000 0.75000000000000 0.12500000000000 65.380 > 1 4 Zn 0.50000000000000 0.75000000000000 0.12500000000000 65.380 > 1 5 Zn 0.00000000000000 0.25000000000000 0.62500000000000 65.380 > 1 6 Zn 0.50000000000000 0.25000000000000 0.62500000000000 65.380 > 1 7 Zn 0.00000000000000 0.75000000000000 0.62500000000000 65.380 > 1 8 Zn 0.50000000000000 0.75000000000000 0.62500000000000 65.380 > 1 9 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 2 10 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 2 11 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 2 12 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 > 2 13 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 2 14 Zn 0.50000000000000 0.00000000000000 0.50000000000000 65.380 > 2 15 Zn 0.00000000000000 0.50000000000000 0.50000000000000 65.380 > 2 16 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 2 17 Zn 0.25000000000000 0.00000000000000 0.37500000000000 65.380 > 1 18 Zn 0.75000000000000 0.00000000000000 0.37500000000000 65.380 > 1 19 Zn 0.25000000000000 0.50000000000000 0.37500000000000 65.380 > 1 20 Zn 0.75000000000000 0.50000000000000 0.37500000000000 65.380 > 1 21 Zn 0.25000000000000 0.00000000000000 0.87500000000000 65.380 > 1 22 Zn 0.75000000000000 0.00000000000000 0.87500000000000 65.380 > 1 23 Zn 0.25000000000000 0.50000000000000 0.87500000000000 65.380 > 1 24 Zn 0.75000000000000 0.50000000000000 0.87500000000000 65.380 > 1 25 Zn 0.25000000000000 0.25000000000000 0.25000000000000 65.380 > 2 26 Zn 0.75000000000000 0.25000000000000 0.25000000000000 65.380 > 2 27 Zn 0.25000000000000 0.75000000000000 0.25000000000000 65.380 > 2 28 Zn 0.75000000000000 0.75000000000000 0.25000000000000 65.380 > 2 29 Zn 0.25000000000000 0.25000000000000 0.75000000000000 65.380 > 2 30 Zn 0.75000000000000 0.25000000000000 0.75000000000000 65.380 > 2 31 Zn 0.25000000000000 0.75000000000000 0.75000000000000 65.380 > 2 32 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 > 2 *33 Cd 0.25000000000000 0.00000000000000 0.12500000000000 112.411 > 3 34 Cd 0.75000000000000 0.00000000000000 0.12500000000000 112.411 > 3 35 Cd 0.25000000000000 0.50000000000000 0.12500000000000 112.411 > 3 36 Cd 0.75000000000000 0.50000000000000 0.12500000000000 112.411 > 3 37 Cd 0.25000000000000 0.00000000000000 0.62500000000000 112.411 > 3 38 Cd 0.75000000000000 0.00000000000000 0.62500000000000 112.411 > 3 39 Cd 0.25000000000000 0.50000000000000 0.62500000000000 112.411 > 3 40 Cd 0.75000000000000 0.50000000000000 0.62500000000000 112.411 > 3 41 Cd 0.25000000000000 0.25000000000000 0.00000000000000 112.411 > 4 42 Cd 0.75000000000000 0.25000000000000 0.00000000000000 112.411 > 4 43 Cd 0.25000000000000 0.75000000000000 0.00000000000000 112.411 > 4 44 Cd 0.75000000000000 0.75000000000000 0.00000000000000 112.411 > 4 45 Cd 0.25000000000000 0.25000000000000 0.50000000000000 112.411 > 4 46 Cd 0.75000000000000 0.25000000000000 0.50000000000000 112.411 > 4 47 Cd 0.25000000000000 0.75000000000000 0.50000000000000 112.411 > 4 48 Cd 0.75000000000000 0.75000000000000 0.50000000000000 112.411 > 4 49 Cd 0.00000000000000 0.25000000000000 0.37500000000000 112.411 > 3 50 Cd 0.50000000000000 0.25000000000000 0.37500000000000 112.411 > 3 51 Cd 0.00000000000000 0.75000000000000 0.37500000000000 112.411 > 3 52 Cd 0.50000000000000 0.75000000000000 0.37500000000000 112.411 > 3 53 Cd 0.00000000000000 0.25000000000000 0.87500000000000 112.411 > 3 54 Cd 0.50000000000000 0.25000000000000 0.87500000000000 112.411 > 3 55 Cd 0.00000000000000 0.75000000000000 0.87500000000000 112.411 > 3 56 Cd 0.50000000000000 0.75000000000000 0.87500000000000 112.411 > 3 57 Cd 0.00000000000000 0.00000000000000 0.25000000000000 112.411 > 4 58 Cd 0.50000000000000 0.00000000000000 0.25000000000000 112.411 > 4 59 Cd 0.00000000000000 0.50000000000000 0.25000000000000 112.411 > 4 60 Cd 0.50000000000000 0.50000000000000 0.25000000000000 112.411 > 4 61 Cd 0.00000000000000 0.00000000000000 0.75000000000000 112.411 > 4 62 Cd 0.50000000000000 0.00000000000000 0.75000000000000 112.411 > 4 63 Cd 0.00000000000000 0.50000000000000 0.75000000000000 112.411 > 4 64 Cd 0.50000000000000 0.50000000000000 0.75000000000000 112.411 > 4 *65 Te 0.12500000000000 0.13698527735611 0.18750000000000 127.600 > 5 66 Te 0.62500000000000 0.13698527735611 0.18750000000000 127.600 > 5 67 Te 0.12500000000000 0.63698527735611 0.18750000000000 127.600 > 5 68 Te 0.62500000000000 0.63698527735611 0.18750000000000 127.600 > 5 69 Te 0.12500000000000 0.13698527735611 0.68750000000000 127.600 > 5 70 Te 0.62500000000000 0.13698527735611 0.68750000000000 127.600 > 5 71 Te 0.12500000000000 0.63698527735611 0.68750000000000 127.600 > 5 72 Te 0.62500000000000 0.63698527735611 0.68750000000000 127.600 > 5 73 Te 0.37500000000000 0.36301472264389 0.18750000000000 127.600 > 6 74 Te 0.87500000000000 0.36301472264389 0.18750000000000 127.600 > 6 75 Te 0.37500000000000 0.86301472264389 0.18750000000000 127.600 > 6 76 Te 0.87500000000000 0.86301472264389 0.18750000000000 127.600 > 6 77 Te 0.37500000000000 0.36301472264389 0.68750000000000 127.600 > 6 78 Te 0.87500000000000 0.36301472264389 0.68750000000000 127.600 > 6 79 Te 0.37500000000000 0.86301472264389 0.68750000000000 127.600 > 6 80 Te 0.87500000000000 0.86301472264389 0.68750000000000 127.600 > 6 81 Te 0.11301472264389 0.37500000000000 0.06250000000000 127.600 > 7 82 Te 0.61301472264389 0.37500000000000 0.06250000000000 127.600 > 7 83 Te 0.11301472264389 0.87500000000000 0.06250000000000 127.600 > 7 84 Te 0.61301472264389 0.87500000000000 0.06250000000000 127.600 > 7 85 Te 0.11301472264389 0.37500000000000 0.56250000000000 127.600 > 7 86 Te 0.61301472264389 0.37500000000000 0.56250000000000 127.600 > 7 87 Te 0.11301472264389 0.87500000000000 0.56250000000000 127.600 > 7 88 Te 0.61301472264389 0.87500000000000 0.56250000000000 127.600 > 7 89 Te 0.38698527735611 0.12500000000000 0.06250000000000 127.600 > 8 90 Te 0.88698527735611 0.12500000000000 0.06250000000000 127.600 > 8 91 Te 0.38698527735611 0.62500000000000 0.06250000000000 127.600 > 8 92 Te 0.88698527735611 0.62500000000000 0.06250000000000 127.600 > 8 93 Te 0.38698527735611 0.12500000000000 0.56250000000000 127.600 > 8 94 Te 0.88698527735611 0.12500000000000 0.56250000000000 127.600 > 8 95 Te 0.38698527735611 0.62500000000000 0.56250000000000 127.600 > 8 96 Te 0.88698527735611 0.62500000000000 0.56250000000000 127.600 > 8 97 Te 0.37500000000000 0.38698527735611 0.43750000000000 127.600 > 5 98 Te 0.87500000000000 0.38698527735611 0.43750000000000 127.600 > 5 99 Te 0.37500000000000 0.88698527735611 0.43750000000000 127.600 > 5 100 Te 0.87500000000000 0.88698527735611 0.43750000000000 127.600 > 5 101 Te 0.37500000000000 0.38698527735611 0.93750000000000 127.600 > 5 102 Te 0.87500000000000 0.38698527735611 0.93750000000000 127.600 > 5 103 Te 0.37500000000000 0.88698527735611 0.93750000000000 127.600 > 5 104 Te 0.87500000000000 0.88698527735611 0.93750000000000 127.600 > 5 105 Te 0.12500000000000 0.11301472264389 0.43750000000000 127.600 > 6 106 Te 0.62500000000000 0.11301472264389 0.43750000000000 127.600 > 6 107 Te 0.12500000000000 0.61301472264389 0.43750000000000 127.600 > 6 108 Te 0.62500000000000 0.61301472264389 0.43750000000000 127.600 > 6 109 Te 0.12500000000000 0.11301472264389 0.93750000000000 127.600 > 6 110 Te 0.62500000000000 0.11301472264389 0.93750000000000 127.600 > 6 111 Te 0.12500000000000 0.61301472264389 0.93750000000000 127.600 > 6 112 Te 0.62500000000000 0.61301472264389 0.93750000000000 127.600 > 6 113 Te 0.36301472264389 0.12500000000000 0.31250000000000 127.600 > 7 114 Te 0.86301472264389 0.12500000000000 0.31250000000000 127.600 > 7 115 Te 0.36301472264389 0.62500000000000 0.31250000000000 127.600 > 7 116 Te 0.86301472264389 0.62500000000000 0.31250000000000 127.600 > 7 117 Te 0.36301472264389 0.12500000000000 0.81250000000000 127.600 > 7 118 Te 0.86301472264389 0.12500000000000 0.81250000000000 127.600 > 7 119 Te 0.36301472264389 0.62500000000000 0.81250000000000 127.600 > 7 120 Te 0.86301472264389 0.62500000000000 0.81250000000000 127.600 > 7 121 Te 0.13698527735611 0.37500000000000 0.31250000000000 127.600 > 8 122 Te 0.63698527735611 0.37500000000000 0.31250000000000 127.600 > 8 123 Te 0.13698527735611 0.87500000000000 0.31250000000000 127.600 > 8 124 Te 0.63698527735611 0.87500000000000 0.31250000000000 127.600 > 8 125 Te 0.13698527735611 0.37500000000000 0.81250000000000 127.600 > 8 126 Te 0.63698527735611 0.37500000000000 0.81250000000000 127.600 > 8 127 Te 0.13698527735611 0.87500000000000 0.81250000000000 127.600 > 8 128 Te 0.63698527735611 0.87500000000000 0.81250000000000 127.600 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.3061869 0.0000000 0.0000000 0.0000000 10.3061869 0.0000000 0.0000000 0.0000000 9.8857561 -------------------------- Born effective charges -------------------------- 1 Zn 2.0326724 0.0359967 0.0000000 -0.0359967 2.0326724 0.0000000 0.0000000 0.0000000 2.1067800 2 Zn 2.0326724 -0.0359967 0.0000000 0.0359967 2.0326724 0.0000000 0.0000000 0.0000000 2.1067800 3 Cd 2.2413696 -0.0414242 0.0000000 0.0414242 2.2413696 0.0000000 0.0000000 0.0000000 2.0592837 4 Cd 2.2413696 0.0414242 0.0000000 -0.0414242 2.2413696 0.0000000 0.0000000 0.0000000 2.0592837 5 Te -2.1449145 0.0000000 -0.1478536 0.0000000 -2.1291275 0.0000000 -0.0942196 0.0000000 -2.0830319 6 Te -2.1449145 0.0000000 0.1478536 0.0000000 -2.1291275 0.0000000 0.0942196 0.0000000 -2.0830319 7 Te -2.1291275 0.0000000 0.0000000 0.0000000 -2.1449145 0.1478536 0.0000000 0.0942196 -2.0830319 8 Te -2.1291275 0.0000000 0.0000000 0.0000000 -2.1449145 -0.1478536 0.0000000 -0.0942196 -2.0830319 ---------------------------------------------------------------------------- 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: 5712/5712 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 630 Number of blocks in projector: 630 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: 240 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 90 Use standard eigh solver. Tree of FC basis block matrices: - (630, 619), data: False |-- (90, 87), data: True |-- (128, 126), data: True |-- (172, 168), data: True |-- (240, 238), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 160 - Time: 0.631 Solver_block: 160 / 160 - Time: 0.415 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.061 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 384/384 Permutation basis: 5712/5712 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 630 Number of blocks in projector: 630 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: 240 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 172 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 90 Use standard eigh solver. Tree of FC basis block matrices: - (630, 619), data: False |-- (90, 87), data: True |-- (128, 126), data: True |-- (172, 168), data: True |-- (240, 238), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 04:30:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:30:13]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.145123110000000 3.145123110000000 6.220016395000000 b 3.145123110000000 -3.145123110000000 6.220016395000000 c 3.145123110000000 3.145123110000000 -6.220016395000000 Atomic positions (fractional): 1 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 2 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 3 Cd 0.25000000000000 0.75000000000000 0.50000000000000 112.411 4 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 5 Te 0.64897055471221 0.62500000000000 0.52397055471221 127.600 6 Te 0.10102944528779 0.12500000000000 0.47602944528779 127.600 7 Te 0.87500000000000 0.35102944528779 0.97602944528779 127.600 8 Te 0.37500000000000 0.89897055471221 0.02397055471221 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.580492440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.580492440000000 0.000000000000000 c 0.000000000000000 0.000000000000000 24.880065580000000 Atomic positions (fractional): 1 Zn 0.00000000000000 0.25000000000000 0.12500000000000 65.380 > 1 2 Zn 0.50000000000000 0.25000000000000 0.12500000000000 65.380 > 1 3 Zn 0.00000000000000 0.75000000000000 0.12500000000000 65.380 > 1 4 Zn 0.50000000000000 0.75000000000000 0.12500000000000 65.380 > 1 5 Zn 0.00000000000000 0.25000000000000 0.62500000000000 65.380 > 1 6 Zn 0.50000000000000 0.25000000000000 0.62500000000000 65.380 > 1 7 Zn 0.00000000000000 0.75000000000000 0.62500000000000 65.380 > 1 8 Zn 0.50000000000000 0.75000000000000 0.62500000000000 65.380 > 1 9 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 9 10 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 9 11 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 9 12 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 > 9 13 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 9 14 Zn 0.50000000000000 0.00000000000000 0.50000000000000 65.380 > 9 15 Zn 0.00000000000000 0.50000000000000 0.50000000000000 65.380 > 9 16 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 9 17 Zn 0.25000000000000 0.00000000000000 0.37500000000000 65.380 > 1 18 Zn 0.75000000000000 0.00000000000000 0.37500000000000 65.380 > 1 19 Zn 0.25000000000000 0.50000000000000 0.37500000000000 65.380 > 1 20 Zn 0.75000000000000 0.50000000000000 0.37500000000000 65.380 > 1 21 Zn 0.25000000000000 0.00000000000000 0.87500000000000 65.380 > 1 22 Zn 0.75000000000000 0.00000000000000 0.87500000000000 65.380 > 1 23 Zn 0.25000000000000 0.50000000000000 0.87500000000000 65.380 > 1 24 Zn 0.75000000000000 0.50000000000000 0.87500000000000 65.380 > 1 25 Zn 0.25000000000000 0.25000000000000 0.25000000000000 65.380 > 9 26 Zn 0.75000000000000 0.25000000000000 0.25000000000000 65.380 > 9 27 Zn 0.25000000000000 0.75000000000000 0.25000000000000 65.380 > 9 28 Zn 0.75000000000000 0.75000000000000 0.25000000000000 65.380 > 9 29 Zn 0.25000000000000 0.25000000000000 0.75000000000000 65.380 > 9 30 Zn 0.75000000000000 0.25000000000000 0.75000000000000 65.380 > 9 31 Zn 0.25000000000000 0.75000000000000 0.75000000000000 65.380 > 9 32 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 > 9 33 Cd 0.25000000000000 0.00000000000000 0.12500000000000 112.411 > 33 34 Cd 0.75000000000000 0.00000000000000 0.12500000000000 112.411 > 33 35 Cd 0.25000000000000 0.50000000000000 0.12500000000000 112.411 > 33 36 Cd 0.75000000000000 0.50000000000000 0.12500000000000 112.411 > 33 37 Cd 0.25000000000000 0.00000000000000 0.62500000000000 112.411 > 33 38 Cd 0.75000000000000 0.00000000000000 0.62500000000000 112.411 > 33 39 Cd 0.25000000000000 0.50000000000000 0.62500000000000 112.411 > 33 40 Cd 0.75000000000000 0.50000000000000 0.62500000000000 112.411 > 33 41 Cd 0.25000000000000 0.25000000000000 0.00000000000000 112.411 > 41 42 Cd 0.75000000000000 0.25000000000000 0.00000000000000 112.411 > 41 43 Cd 0.25000000000000 0.75000000000000 0.00000000000000 112.411 > 41 44 Cd 0.75000000000000 0.75000000000000 0.00000000000000 112.411 > 41 45 Cd 0.25000000000000 0.25000000000000 0.50000000000000 112.411 > 41 46 Cd 0.75000000000000 0.25000000000000 0.50000000000000 112.411 > 41 47 Cd 0.25000000000000 0.75000000000000 0.50000000000000 112.411 > 41 48 Cd 0.75000000000000 0.75000000000000 0.50000000000000 112.411 > 41 49 Cd 0.00000000000000 0.25000000000000 0.37500000000000 112.411 > 33 50 Cd 0.50000000000000 0.25000000000000 0.37500000000000 112.411 > 33 51 Cd 0.00000000000000 0.75000000000000 0.37500000000000 112.411 > 33 52 Cd 0.50000000000000 0.75000000000000 0.37500000000000 112.411 > 33 53 Cd 0.00000000000000 0.25000000000000 0.87500000000000 112.411 > 33 54 Cd 0.50000000000000 0.25000000000000 0.87500000000000 112.411 > 33 55 Cd 0.00000000000000 0.75000000000000 0.87500000000000 112.411 > 33 56 Cd 0.50000000000000 0.75000000000000 0.87500000000000 112.411 > 33 57 Cd 0.00000000000000 0.00000000000000 0.25000000000000 112.411 > 41 58 Cd 0.50000000000000 0.00000000000000 0.25000000000000 112.411 > 41 59 Cd 0.00000000000000 0.50000000000000 0.25000000000000 112.411 > 41 60 Cd 0.50000000000000 0.50000000000000 0.25000000000000 112.411 > 41 61 Cd 0.00000000000000 0.00000000000000 0.75000000000000 112.411 > 41 62 Cd 0.50000000000000 0.00000000000000 0.75000000000000 112.411 > 41 63 Cd 0.00000000000000 0.50000000000000 0.75000000000000 112.411 > 41 64 Cd 0.50000000000000 0.50000000000000 0.75000000000000 112.411 > 41 65 Te 0.12500000000000 0.13698527735611 0.18750000000000 127.600 > 65 66 Te 0.62500000000000 0.13698527735611 0.18750000000000 127.600 > 65 67 Te 0.12500000000000 0.63698527735611 0.18750000000000 127.600 > 65 68 Te 0.62500000000000 0.63698527735611 0.18750000000000 127.600 > 65 69 Te 0.12500000000000 0.13698527735611 0.68750000000000 127.600 > 65 70 Te 0.62500000000000 0.13698527735611 0.68750000000000 127.600 > 65 71 Te 0.12500000000000 0.63698527735611 0.68750000000000 127.600 > 65 72 Te 0.62500000000000 0.63698527735611 0.68750000000000 127.600 > 65 73 Te 0.37500000000000 0.36301472264389 0.18750000000000 127.600 > 73 74 Te 0.87500000000000 0.36301472264389 0.18750000000000 127.600 > 73 75 Te 0.37500000000000 0.86301472264389 0.18750000000000 127.600 > 73 76 Te 0.87500000000000 0.86301472264389 0.18750000000000 127.600 > 73 77 Te 0.37500000000000 0.36301472264389 0.68750000000000 127.600 > 73 78 Te 0.87500000000000 0.36301472264389 0.68750000000000 127.600 > 73 79 Te 0.37500000000000 0.86301472264389 0.68750000000000 127.600 > 73 80 Te 0.87500000000000 0.86301472264389 0.68750000000000 127.600 > 73 81 Te 0.11301472264389 0.37500000000000 0.06250000000000 127.600 > 81 82 Te 0.61301472264389 0.37500000000000 0.06250000000000 127.600 > 81 83 Te 0.11301472264389 0.87500000000000 0.06250000000000 127.600 > 81 84 Te 0.61301472264389 0.87500000000000 0.06250000000000 127.600 > 81 85 Te 0.11301472264389 0.37500000000000 0.56250000000000 127.600 > 81 86 Te 0.61301472264389 0.37500000000000 0.56250000000000 127.600 > 81 87 Te 0.11301472264389 0.87500000000000 0.56250000000000 127.600 > 81 88 Te 0.61301472264389 0.87500000000000 0.56250000000000 127.600 > 81 89 Te 0.38698527735611 0.12500000000000 0.06250000000000 127.600 > 89 90 Te 0.88698527735611 0.12500000000000 0.06250000000000 127.600 > 89 91 Te 0.38698527735611 0.62500000000000 0.06250000000000 127.600 > 89 92 Te 0.88698527735611 0.62500000000000 0.06250000000000 127.600 > 89 93 Te 0.38698527735611 0.12500000000000 0.56250000000000 127.600 > 89 94 Te 0.88698527735611 0.12500000000000 0.56250000000000 127.600 > 89 95 Te 0.38698527735611 0.62500000000000 0.56250000000000 127.600 > 89 96 Te 0.88698527735611 0.62500000000000 0.56250000000000 127.600 > 89 97 Te 0.37500000000000 0.38698527735611 0.43750000000000 127.600 > 65 98 Te 0.87500000000000 0.38698527735611 0.43750000000000 127.600 > 65 99 Te 0.37500000000000 0.88698527735611 0.43750000000000 127.600 > 65 100 Te 0.87500000000000 0.88698527735611 0.43750000000000 127.600 > 65 101 Te 0.37500000000000 0.38698527735611 0.93750000000000 127.600 > 65 102 Te 0.87500000000000 0.38698527735611 0.93750000000000 127.600 > 65 103 Te 0.37500000000000 0.88698527735611 0.93750000000000 127.600 > 65 104 Te 0.87500000000000 0.88698527735611 0.93750000000000 127.600 > 65 105 Te 0.12500000000000 0.11301472264389 0.43750000000000 127.600 > 73 106 Te 0.62500000000000 0.11301472264389 0.43750000000000 127.600 > 73 107 Te 0.12500000000000 0.61301472264389 0.43750000000000 127.600 > 73 108 Te 0.62500000000000 0.61301472264389 0.43750000000000 127.600 > 73 109 Te 0.12500000000000 0.11301472264389 0.93750000000000 127.600 > 73 110 Te 0.62500000000000 0.11301472264389 0.93750000000000 127.600 > 73 111 Te 0.12500000000000 0.61301472264389 0.93750000000000 127.600 > 73 112 Te 0.62500000000000 0.61301472264389 0.93750000000000 127.600 > 73 113 Te 0.36301472264389 0.12500000000000 0.31250000000000 127.600 > 81 114 Te 0.86301472264389 0.12500000000000 0.31250000000000 127.600 > 81 115 Te 0.36301472264389 0.62500000000000 0.31250000000000 127.600 > 81 116 Te 0.86301472264389 0.62500000000000 0.31250000000000 127.600 > 81 117 Te 0.36301472264389 0.12500000000000 0.81250000000000 127.600 > 81 118 Te 0.86301472264389 0.12500000000000 0.81250000000000 127.600 > 81 119 Te 0.36301472264389 0.62500000000000 0.81250000000000 127.600 > 81 120 Te 0.86301472264389 0.62500000000000 0.81250000000000 127.600 > 81 121 Te 0.13698527735611 0.37500000000000 0.31250000000000 127.600 > 89 122 Te 0.63698527735611 0.37500000000000 0.31250000000000 127.600 > 89 123 Te 0.13698527735611 0.87500000000000 0.31250000000000 127.600 > 89 124 Te 0.63698527735611 0.87500000000000 0.31250000000000 127.600 > 89 125 Te 0.13698527735611 0.37500000000000 0.81250000000000 127.600 > 89 126 Te 0.63698527735611 0.37500000000000 0.81250000000000 127.600 > 89 127 Te 0.13698527735611 0.87500000000000 0.81250000000000 127.600 > 89 128 Te 0.63698527735611 0.87500000000000 0.81250000000000 127.600 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.3061869 0.0000000 0.0000000 0.0000000 10.3061869 0.0000000 0.0000000 0.0000000 9.8857561 -------------------------- Born effective charges -------------------------- 1 Zn 2.0326724 0.0359967 0.0000000 -0.0359967 2.0326724 0.0000000 0.0000000 0.0000000 2.1067800 2 Zn 2.0326724 -0.0359967 0.0000000 0.0359967 2.0326724 0.0000000 0.0000000 0.0000000 2.1067800 3 Cd 2.2413696 -0.0414242 0.0000000 0.0414242 2.2413696 0.0000000 0.0000000 0.0000000 2.0592837 4 Cd 2.2413696 0.0414242 0.0000000 -0.0414242 2.2413696 0.0000000 0.0000000 0.0000000 2.0592837 5 Te -2.1449145 0.0000000 -0.1478536 0.0000000 -2.1291275 0.0000000 -0.0942196 0.0000000 -2.0830319 6 Te -2.1449145 0.0000000 0.1478536 0.0000000 -2.1291275 0.0000000 0.0942196 0.0000000 -2.0830319 7 Te -2.1291275 0.0000000 0.0000000 0.0000000 -2.1449145 0.1478536 0.0000000 0.0942196 -2.0830319 8 Te -2.1291275 0.0000000 0.0000000 0.0000000 -2.1449145 -0.1478536 0.0000000 -0.0942196 -2.0830319 ---------------------------------------------------------------------------- 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[ 33, 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (yxy) -0.00000001 (yxy) -0.00000001 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (yx) -0.00000001 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:30:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:30:24]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 2] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-42d (122) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.145123110000000 3.145123110000000 6.220016395000000 b 3.145123110000000 -3.145123110000000 6.220016395000000 c 3.145123110000000 3.145123110000000 -6.220016395000000 Atomic positions (fractional): 1 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 2 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 3 Cd 0.25000000000000 0.75000000000000 0.50000000000000 112.411 4 Cd 0.50000000000000 0.50000000000000 0.00000000000000 112.411 5 Te 0.64897055471221 0.62500000000000 0.52397055471221 127.600 6 Te 0.10102944528779 0.12500000000000 0.47602944528779 127.600 7 Te 0.87500000000000 0.35102944528779 0.97602944528779 127.600 8 Te 0.37500000000000 0.89897055471221 0.02397055471221 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.580492440000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.580492440000000 0.000000000000000 c 0.000000000000000 0.000000000000000 24.880065580000000 Atomic positions (fractional): 1 Zn 0.00000000000000 0.25000000000000 0.12500000000000 65.380 > 1 2 Zn 0.50000000000000 0.25000000000000 0.12500000000000 65.380 > 1 3 Zn 0.00000000000000 0.75000000000000 0.12500000000000 65.380 > 1 4 Zn 0.50000000000000 0.75000000000000 0.12500000000000 65.380 > 1 5 Zn 0.00000000000000 0.25000000000000 0.62500000000000 65.380 > 1 6 Zn 0.50000000000000 0.25000000000000 0.62500000000000 65.380 > 1 7 Zn 0.00000000000000 0.75000000000000 0.62500000000000 65.380 > 1 8 Zn 0.50000000000000 0.75000000000000 0.62500000000000 65.380 > 1 9 Zn 0.00000000000000 0.00000000000000 0.00000000000000 65.380 > 9 10 Zn 0.50000000000000 0.00000000000000 0.00000000000000 65.380 > 9 11 Zn 0.00000000000000 0.50000000000000 0.00000000000000 65.380 > 9 12 Zn 0.50000000000000 0.50000000000000 0.00000000000000 65.380 > 9 13 Zn 0.00000000000000 0.00000000000000 0.50000000000000 65.380 > 9 14 Zn 0.50000000000000 0.00000000000000 0.50000000000000 65.380 > 9 15 Zn 0.00000000000000 0.50000000000000 0.50000000000000 65.380 > 9 16 Zn 0.50000000000000 0.50000000000000 0.50000000000000 65.380 > 9 17 Zn 0.25000000000000 0.00000000000000 0.37500000000000 65.380 > 1 18 Zn 0.75000000000000 0.00000000000000 0.37500000000000 65.380 > 1 19 Zn 0.25000000000000 0.50000000000000 0.37500000000000 65.380 > 1 20 Zn 0.75000000000000 0.50000000000000 0.37500000000000 65.380 > 1 21 Zn 0.25000000000000 0.00000000000000 0.87500000000000 65.380 > 1 22 Zn 0.75000000000000 0.00000000000000 0.87500000000000 65.380 > 1 23 Zn 0.25000000000000 0.50000000000000 0.87500000000000 65.380 > 1 24 Zn 0.75000000000000 0.50000000000000 0.87500000000000 65.380 > 1 25 Zn 0.25000000000000 0.25000000000000 0.25000000000000 65.380 > 9 26 Zn 0.75000000000000 0.25000000000000 0.25000000000000 65.380 > 9 27 Zn 0.25000000000000 0.75000000000000 0.25000000000000 65.380 > 9 28 Zn 0.75000000000000 0.75000000000000 0.25000000000000 65.380 > 9 29 Zn 0.25000000000000 0.25000000000000 0.75000000000000 65.380 > 9 30 Zn 0.75000000000000 0.25000000000000 0.75000000000000 65.380 > 9 31 Zn 0.25000000000000 0.75000000000000 0.75000000000000 65.380 > 9 32 Zn 0.75000000000000 0.75000000000000 0.75000000000000 65.380 > 9 33 Cd 0.25000000000000 0.00000000000000 0.12500000000000 112.411 > 33 34 Cd 0.75000000000000 0.00000000000000 0.12500000000000 112.411 > 33 35 Cd 0.25000000000000 0.50000000000000 0.12500000000000 112.411 > 33 36 Cd 0.75000000000000 0.50000000000000 0.12500000000000 112.411 > 33 37 Cd 0.25000000000000 0.00000000000000 0.62500000000000 112.411 > 33 38 Cd 0.75000000000000 0.00000000000000 0.62500000000000 112.411 > 33 39 Cd 0.25000000000000 0.50000000000000 0.62500000000000 112.411 > 33 40 Cd 0.75000000000000 0.50000000000000 0.62500000000000 112.411 > 33 41 Cd 0.25000000000000 0.25000000000000 0.00000000000000 112.411 > 41 42 Cd 0.75000000000000 0.25000000000000 0.00000000000000 112.411 > 41 43 Cd 0.25000000000000 0.75000000000000 0.00000000000000 112.411 > 41 44 Cd 0.75000000000000 0.75000000000000 0.00000000000000 112.411 > 41 45 Cd 0.25000000000000 0.25000000000000 0.50000000000000 112.411 > 41 46 Cd 0.75000000000000 0.25000000000000 0.50000000000000 112.411 > 41 47 Cd 0.25000000000000 0.75000000000000 0.50000000000000 112.411 > 41 48 Cd 0.75000000000000 0.75000000000000 0.50000000000000 112.411 > 41 49 Cd 0.00000000000000 0.25000000000000 0.37500000000000 112.411 > 33 50 Cd 0.50000000000000 0.25000000000000 0.37500000000000 112.411 > 33 51 Cd 0.00000000000000 0.75000000000000 0.37500000000000 112.411 > 33 52 Cd 0.50000000000000 0.75000000000000 0.37500000000000 112.411 > 33 53 Cd 0.00000000000000 0.25000000000000 0.87500000000000 112.411 > 33 54 Cd 0.50000000000000 0.25000000000000 0.87500000000000 112.411 > 33 55 Cd 0.00000000000000 0.75000000000000 0.87500000000000 112.411 > 33 56 Cd 0.50000000000000 0.75000000000000 0.87500000000000 112.411 > 33 57 Cd 0.00000000000000 0.00000000000000 0.25000000000000 112.411 > 41 58 Cd 0.50000000000000 0.00000000000000 0.25000000000000 112.411 > 41 59 Cd 0.00000000000000 0.50000000000000 0.25000000000000 112.411 > 41 60 Cd 0.50000000000000 0.50000000000000 0.25000000000000 112.411 > 41 61 Cd 0.00000000000000 0.00000000000000 0.75000000000000 112.411 > 41 62 Cd 0.50000000000000 0.00000000000000 0.75000000000000 112.411 > 41 63 Cd 0.00000000000000 0.50000000000000 0.75000000000000 112.411 > 41 64 Cd 0.50000000000000 0.50000000000000 0.75000000000000 112.411 > 41 65 Te 0.12500000000000 0.13698527735611 0.18750000000000 127.600 > 65 66 Te 0.62500000000000 0.13698527735611 0.18750000000000 127.600 > 65 67 Te 0.12500000000000 0.63698527735611 0.18750000000000 127.600 > 65 68 Te 0.62500000000000 0.63698527735611 0.18750000000000 127.600 > 65 69 Te 0.12500000000000 0.13698527735611 0.68750000000000 127.600 > 65 70 Te 0.62500000000000 0.13698527735611 0.68750000000000 127.600 > 65 71 Te 0.12500000000000 0.63698527735611 0.68750000000000 127.600 > 65 72 Te 0.62500000000000 0.63698527735611 0.68750000000000 127.600 > 65 73 Te 0.37500000000000 0.36301472264389 0.18750000000000 127.600 > 73 74 Te 0.87500000000000 0.36301472264389 0.18750000000000 127.600 > 73 75 Te 0.37500000000000 0.86301472264389 0.18750000000000 127.600 > 73 76 Te 0.87500000000000 0.86301472264389 0.18750000000000 127.600 > 73 77 Te 0.37500000000000 0.36301472264389 0.68750000000000 127.600 > 73 78 Te 0.87500000000000 0.36301472264389 0.68750000000000 127.600 > 73 79 Te 0.37500000000000 0.86301472264389 0.68750000000000 127.600 > 73 80 Te 0.87500000000000 0.86301472264389 0.68750000000000 127.600 > 73 81 Te 0.11301472264389 0.37500000000000 0.06250000000000 127.600 > 81 82 Te 0.61301472264389 0.37500000000000 0.06250000000000 127.600 > 81 83 Te 0.11301472264389 0.87500000000000 0.06250000000000 127.600 > 81 84 Te 0.61301472264389 0.87500000000000 0.06250000000000 127.600 > 81 85 Te 0.11301472264389 0.37500000000000 0.56250000000000 127.600 > 81 86 Te 0.61301472264389 0.37500000000000 0.56250000000000 127.600 > 81 87 Te 0.11301472264389 0.87500000000000 0.56250000000000 127.600 > 81 88 Te 0.61301472264389 0.87500000000000 0.56250000000000 127.600 > 81 89 Te 0.38698527735611 0.12500000000000 0.06250000000000 127.600 > 89 90 Te 0.88698527735611 0.12500000000000 0.06250000000000 127.600 > 89 91 Te 0.38698527735611 0.62500000000000 0.06250000000000 127.600 > 89 92 Te 0.88698527735611 0.62500000000000 0.06250000000000 127.600 > 89 93 Te 0.38698527735611 0.12500000000000 0.56250000000000 127.600 > 89 94 Te 0.88698527735611 0.12500000000000 0.56250000000000 127.600 > 89 95 Te 0.38698527735611 0.62500000000000 0.56250000000000 127.600 > 89 96 Te 0.88698527735611 0.62500000000000 0.56250000000000 127.600 > 89 97 Te 0.37500000000000 0.38698527735611 0.43750000000000 127.600 > 65 98 Te 0.87500000000000 0.38698527735611 0.43750000000000 127.600 > 65 99 Te 0.37500000000000 0.88698527735611 0.43750000000000 127.600 > 65 100 Te 0.87500000000000 0.88698527735611 0.43750000000000 127.600 > 65 101 Te 0.37500000000000 0.38698527735611 0.93750000000000 127.600 > 65 102 Te 0.87500000000000 0.38698527735611 0.93750000000000 127.600 > 65 103 Te 0.37500000000000 0.88698527735611 0.93750000000000 127.600 > 65 104 Te 0.87500000000000 0.88698527735611 0.93750000000000 127.600 > 65 105 Te 0.12500000000000 0.11301472264389 0.43750000000000 127.600 > 73 106 Te 0.62500000000000 0.11301472264389 0.43750000000000 127.600 > 73 107 Te 0.12500000000000 0.61301472264389 0.43750000000000 127.600 > 73 108 Te 0.62500000000000 0.61301472264389 0.43750000000000 127.600 > 73 109 Te 0.12500000000000 0.11301472264389 0.93750000000000 127.600 > 73 110 Te 0.62500000000000 0.11301472264389 0.93750000000000 127.600 > 73 111 Te 0.12500000000000 0.61301472264389 0.93750000000000 127.600 > 73 112 Te 0.62500000000000 0.61301472264389 0.93750000000000 127.600 > 73 113 Te 0.36301472264389 0.12500000000000 0.31250000000000 127.600 > 81 114 Te 0.86301472264389 0.12500000000000 0.31250000000000 127.600 > 81 115 Te 0.36301472264389 0.62500000000000 0.31250000000000 127.600 > 81 116 Te 0.86301472264389 0.62500000000000 0.31250000000000 127.600 > 81 117 Te 0.36301472264389 0.12500000000000 0.81250000000000 127.600 > 81 118 Te 0.86301472264389 0.12500000000000 0.81250000000000 127.600 > 81 119 Te 0.36301472264389 0.62500000000000 0.81250000000000 127.600 > 81 120 Te 0.86301472264389 0.62500000000000 0.81250000000000 127.600 > 81 121 Te 0.13698527735611 0.37500000000000 0.31250000000000 127.600 > 89 122 Te 0.63698527735611 0.37500000000000 0.31250000000000 127.600 > 89 123 Te 0.13698527735611 0.87500000000000 0.31250000000000 127.600 > 89 124 Te 0.63698527735611 0.87500000000000 0.31250000000000 127.600 > 89 125 Te 0.13698527735611 0.37500000000000 0.81250000000000 127.600 > 89 126 Te 0.63698527735611 0.37500000000000 0.81250000000000 127.600 > 89 127 Te 0.13698527735611 0.87500000000000 0.81250000000000 127.600 > 89 128 Te 0.63698527735611 0.87500000000000 0.81250000000000 127.600 > 89 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.3061869 0.0000000 0.0000000 0.0000000 10.3061869 0.0000000 0.0000000 0.0000000 9.8857561 -------------------------- Born effective charges -------------------------- 1 Zn 2.0326724 0.0359967 0.0000000 -0.0359967 2.0326724 0.0000000 0.0000000 0.0000000 2.1067800 2 Zn 2.0326724 -0.0359967 0.0000000 0.0359967 2.0326724 0.0000000 0.0000000 0.0000000 2.1067800 3 Cd 2.2413696 -0.0414242 0.0000000 0.0414242 2.2413696 0.0000000 0.0000000 0.0000000 2.0592837 4 Cd 2.2413696 0.0414242 0.0000000 -0.0414242 2.2413696 0.0000000 0.0000000 0.0000000 2.0592837 5 Te -2.1449145 0.0000000 -0.1478536 0.0000000 -2.1291275 0.0000000 -0.0942196 0.0000000 -2.0830319 6 Te -2.1449145 0.0000000 0.1478536 0.0000000 -2.1291275 0.0000000 0.0942196 0.0000000 -2.0830319 7 Te -2.1291275 0.0000000 0.0000000 0.0000000 -2.1449145 0.1478536 0.0000000 0.0942196 -2.0830319 8 Te -2.1291275 0.0000000 0.0000000 0.0000000 -2.1449145 -0.1478536 0.0000000 -0.0942196 -2.0830319 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (yxy) -0.00000001 (yxy) -0.00000001 (yyx) 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 ... Generalized regular grid: [ 4 8 16 ] Grid generation matrix: [ 0 8 8 ] [ 8 0 8 ] [ 4 4 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.66, Number of G-points: 297, Lambda: 0.22 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/65) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.197 ( 0.000 0.000 0.000) 0.000 1.197 ( 0.000 -0.000 0.000) 0.000 1.574 ( 0.000 0.000 -0.000) 0.000 1.596 ( -0.000 -0.000 0.000) 0.000 1.870 ( 0.000 0.000 0.000) 0.000 1.870 ( 0.000 -0.000 0.000) 0.000 3.745 ( 0.000 0.000 0.000) 0.000 3.770 ( 0.000 0.000 -0.000) 0.000 4.063 ( 0.000 0.000 0.000) 0.000 4.063 ( -0.000 0.000 0.000) 0.000 4.079 ( 0.000 -0.000 -0.000) 0.000 4.402 ( -0.000 -0.000 -0.000) 0.000 4.460 ( 0.000 0.000 -0.000) 0.000 4.536 ( 0.000 0.000 0.000) 0.000 4.536 ( -0.000 0.000 0.000) 0.000 5.114 ( 0.000 0.000 0.000) 0.000 5.114 ( 0.000 0.000 0.000) 0.000 5.298 ( 0.000 0.000 0.000) 0.000 5.298 ( 0.000 0.000 0.000) 0.000 5.399 ( 0.000 0.000 -0.000) 0.000 5.508 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/65) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( 14.928 0.000 -0.909) 14.955 0.868 ( 12.319 0.000 11.967) 17.175 1.271 ( 0.257 -0.000 -2.132) 2.148 1.357 ( 5.080 0.000 1.262) 5.235 1.423 ( 9.854 0.000 3.062) 10.319 1.510 ( 4.718 0.000 -2.355) 5.273 1.541 ( 10.721 0.000 7.859) 13.293 1.790 ( 0.772 0.000 -2.438) 2.558 1.851 ( 0.948 0.000 -0.750) 1.208 3.407 ( -12.809 -0.000 -3.021) 13.161 3.618 ( -6.853 -0.000 1.921) 7.117 3.762 ( -4.699 -0.000 -9.090) 10.233 4.191 ( 1.884 0.000 -2.036) 2.774 4.273 ( -3.962 -0.000 4.861) 6.271 4.459 ( 4.443 0.000 4.212) 6.122 4.476 ( -1.147 -0.000 3.061) 3.269 4.589 ( 1.430 0.000 -0.204) 1.444 4.614 ( -0.532 -0.000 0.633) 0.826 5.186 ( 2.471 0.000 0.365) 2.498 5.248 ( 3.184 0.000 0.645) 3.248 5.325 ( 0.729 0.000 -0.302) 0.789 5.347 ( -2.007 -0.000 1.250) 2.364 5.451 ( 0.812 0.000 -1.700) 1.884 5.653 ( -3.706 -0.000 -1.077) 3.859 ======================= Grid point 2 (3/65) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.114 ( 0.000 0.000 0.000) 0.000 1.153 ( -0.000 -0.000 0.000) 0.000 1.314 ( 0.000 0.000 0.000) 0.000 1.392 ( 0.000 0.000 0.000) 0.000 1.433 ( 0.000 -0.000 -0.000) 0.000 1.548 ( 0.000 0.000 0.000) 0.000 1.819 ( 0.000 0.000 0.000) 0.000 1.842 ( 0.000 0.000 0.000) 0.000 2.593 ( 0.000 0.000 0.000) 0.000 2.715 ( -0.000 -0.000 -0.000) 0.000 3.418 ( 0.000 0.000 0.000) 0.000 3.593 ( 0.000 0.000 0.000) 0.000 4.157 ( 0.000 0.000 0.000) 0.000 4.203 ( 0.000 0.000 0.000) 0.000 4.500 ( 0.000 0.000 0.000) 0.000 4.590 ( 0.000 0.000 0.000) 0.000 4.621 ( 0.000 0.000 0.000) 0.000 4.628 ( 0.000 0.000 0.000) 0.000 5.236 ( 0.000 0.000 0.000) 0.000 5.292 ( 0.000 0.000 0.000) 0.000 5.359 ( -0.000 0.000 0.000) 0.000 5.385 ( 0.000 0.000 0.000) 0.000 5.468 ( 0.000 0.000 -0.000) 0.000 5.488 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 5 (4/65) ======================= q-point: ( 0.00 0.00 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.439 ( 10.100 10.100 0.000) 14.283 0.582 ( 14.197 14.197 0.000) 20.077 0.953 ( 22.622 22.622 -0.000) 31.993 1.224 ( 0.967 0.967 0.000) 1.368 1.339 ( 3.843 3.843 0.000) 5.435 1.532 ( -0.753 -0.753 0.000) 1.064 1.538 ( -2.523 -2.523 0.000) 3.567 1.838 ( -1.960 -1.960 0.000) 2.772 1.841 ( -1.281 -1.281 0.000) 1.812 3.602 ( -4.849 -4.849 -0.000) 6.858 3.636 ( -4.616 -4.616 0.000) 6.528 3.977 ( -3.898 -3.898 0.000) 5.513 4.208 ( 4.375 4.375 0.000) 6.187 4.229 ( 3.652 3.652 0.000) 5.165 4.324 ( -2.872 -2.872 -0.000) 4.061 4.432 ( -0.806 -0.806 0.000) 1.140 4.566 ( 0.844 0.844 0.000) 1.194 4.655 ( 1.279 1.279 0.000) 1.808 5.161 ( 1.874 1.874 0.000) 2.651 5.183 ( 0.036 0.036 -0.000) 0.050 5.309 ( 0.014 0.014 0.000) 0.019 5.378 ( -0.349 -0.349 0.000) 0.494 5.480 ( -1.090 -1.090 0.000) 1.542 5.669 ( -1.365 -1.365 -0.000) 1.931 ======================= Grid point 6 (5/65) ======================= q-point: ( 0.00 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( 9.198 1.896 -1.830) 9.568 1.063 ( 10.771 0.640 3.011) 11.202 1.227 ( -1.636 -2.996 0.995) 3.555 1.270 ( -2.189 -4.226 0.643) 4.802 1.471 ( 2.683 -3.607 -2.573) 5.180 1.564 ( -1.498 -3.342 -1.799) 4.080 1.750 ( -0.200 -4.180 2.133) 4.698 1.831 ( -0.175 -1.464 -0.244) 1.494 2.136 ( 21.619 9.904 10.888) 26.154 3.204 ( -11.163 5.593 -7.628) 14.632 3.475 ( -5.419 0.637 3.068) 6.259 3.659 ( -2.863 -2.547 -7.584) 8.497 4.189 ( -4.187 2.603 4.754) 6.848 4.262 ( -0.038 3.512 -1.869) 3.978 4.467 ( 1.953 -0.538 1.060) 2.287 4.534 ( 4.125 -1.442 1.582) 4.647 4.595 ( -0.038 0.098 1.171) 1.175 4.632 ( -1.073 0.679 0.211) 1.287 5.219 ( 1.271 -0.954 0.133) 1.595 5.279 ( -0.039 -1.332 0.257) 1.357 5.301 ( 2.519 -1.084 1.005) 2.920 5.383 ( 0.518 2.166 -0.052) 2.227 5.440 ( -1.211 -0.229 0.771) 1.454 5.568 ( -2.402 -2.557 -2.679) 4.414 ======================= Grid point 7 (6/65) ======================= q-point: ( 0.00 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( -9.632 0.840 0.475) 9.680 1.163 ( -6.065 -6.670 -4.782) 10.205 1.235 ( 0.520 -4.066 -0.229) 4.105 1.298 ( -2.860 -3.711 -1.580) 4.944 1.428 ( -2.008 -2.591 0.816) 3.378 1.527 ( 2.608 0.978 2.238) 3.573 1.759 ( -1.608 -1.493 1.818) 2.849 1.806 ( -0.286 -2.895 2.016) 3.539 2.400 ( -16.898 12.160 -14.374) 25.298 3.075 ( 16.065 3.881 4.726) 17.189 3.406 ( -1.350 1.424 8.966) 9.178 3.599 ( 2.644 -5.837 -1.467) 6.574 4.213 ( 1.670 5.360 1.939) 5.940 4.279 ( 3.851 1.935 -3.142) 5.333 4.494 ( -0.384 -1.266 -1.411) 1.934 4.559 ( -2.856 -2.407 -0.807) 3.821 4.621 ( 0.909 1.220 -1.108) 1.882 4.638 ( 0.687 0.664 -0.350) 1.018 5.217 ( -1.115 -0.558 0.319) 1.287 5.293 ( 0.754 -1.147 -0.994) 1.695 5.325 ( -2.989 -2.099 -1.187) 3.841 5.384 ( 0.137 1.805 -0.374) 1.849 5.454 ( -0.691 0.058 -0.259) 0.741 5.510 ( 3.442 -1.598 2.573) 4.585 ======================= Grid point 8 (7/65) ======================= q-point: ( 0.00 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.514 ( -9.011 9.011 -4.135) 13.397 0.579 ( -6.790 6.790 -11.499) 14.980 1.198 ( -5.253 5.253 -4.036) 8.455 1.248 ( -13.028 13.028 -12.203) 22.100 1.326 ( -2.437 2.437 1.547) 3.778 1.503 ( -1.046 1.046 2.233) 2.679 1.512 ( 0.792 -0.792 0.981) 1.489 1.810 ( 0.277 -0.277 2.984) 3.010 1.814 ( -0.191 0.191 3.037) 3.049 3.608 ( 5.583 -5.583 -0.206) 7.898 3.647 ( 5.559 -5.559 -1.381) 7.982 3.806 ( 3.417 -3.417 13.343) 14.191 4.229 ( -3.823 3.823 -2.613) 6.005 4.257 ( -4.043 4.043 -2.752) 6.346 4.409 ( 2.931 -2.931 -4.570) 6.170 4.471 ( 2.114 -2.114 -2.415) 3.843 4.585 ( -1.151 1.151 -1.952) 2.542 4.649 ( -0.744 0.744 0.549) 1.187 5.171 ( -1.788 1.788 -0.927) 2.693 5.180 ( -0.448 0.448 -0.029) 0.635 5.305 ( -0.177 0.177 0.410) 0.481 5.390 ( 0.700 -0.700 -1.249) 1.593 5.422 ( -2.404 2.404 3.765) 5.073 5.702 ( 4.231 -4.231 -1.840) 6.260 ======================= Grid point 9 (8/65) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 103 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( 6.950 6.950 0.000) 9.829 1.091 ( 10.496 10.496 0.000) 14.844 1.196 ( -2.615 -2.615 0.000) 3.698 1.270 ( -4.804 -4.804 0.000) 6.795 1.429 ( -1.241 -1.241 0.000) 1.755 1.536 ( -3.470 -3.470 0.000) 4.907 1.645 ( -2.731 -2.731 0.000) 3.863 1.813 ( 0.382 0.382 0.000) 0.540 1.847 ( 15.695 15.695 0.000) 22.196 3.475 ( -0.736 -0.736 0.000) 1.040 3.521 ( -0.395 -0.395 -0.000) 0.559 3.785 ( -5.761 -5.761 0.000) 8.147 4.224 ( -0.676 -0.676 0.000) 0.956 4.355 ( 2.618 2.618 0.000) 3.702 4.379 ( 3.401 3.401 0.000) 4.809 4.421 ( 0.302 0.302 0.000) 0.427 4.578 ( -0.273 -0.273 -0.000) 0.386 4.667 ( -1.088 -1.088 0.000) 1.539 5.189 ( 0.351 0.351 0.000) 0.496 5.218 ( 0.446 0.446 -0.000) 0.631 5.277 ( -0.820 -0.820 0.000) 1.159 5.412 ( 1.562 1.562 -0.000) 2.209 5.445 ( -0.670 -0.670 0.000) 0.948 5.580 ( -2.865 -2.865 0.000) 4.052 ======================= Grid point 10 (9/65) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.043 ( -4.657 -1.965 0.744) 5.109 1.108 ( 3.572 -2.613 -0.683) 4.478 1.160 ( 1.026 -3.292 2.394) 4.198 1.263 ( -3.222 -7.101 0.115) 7.798 1.366 ( 0.896 -4.864 0.618) 4.984 1.439 ( 3.213 -3.542 -3.510) 5.932 1.571 ( -0.158 -6.151 4.688) 7.736 1.774 ( -2.277 -2.489 -2.236) 4.047 2.716 ( 16.447 9.489 8.097) 20.642 3.197 ( -8.459 11.356 -10.738) 17.772 3.461 ( -3.618 5.725 0.954) 6.840 3.505 ( -4.500 -6.336 -0.988) 7.834 4.244 ( 1.412 5.199 2.453) 5.919 4.341 ( 0.671 3.742 -1.606) 4.127 4.491 ( 0.486 -1.001 -0.529) 1.232 4.555 ( -1.621 -2.679 0.401) 3.157 4.591 ( 2.420 -1.232 0.720) 2.810 4.611 ( 1.466 -0.159 1.073) 1.823 5.202 ( -0.358 -0.821 0.856) 1.239 5.266 ( 1.831 -1.776 -1.297) 2.862 5.319 ( 1.721 -2.576 0.066) 3.099 5.362 ( -2.343 -2.924 0.390) 3.767 5.447 ( 0.146 2.576 -0.034) 2.580 5.502 ( -0.968 0.508 -0.219) 1.114 ======================= Grid point 11 (10/65) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( -4.899 4.899 -0.682) 6.962 0.932 ( -2.287 2.287 -4.862) 5.840 1.166 ( 0.767 -0.767 -0.104) 1.089 1.254 ( 1.115 -1.115 -2.228) 2.730 1.340 ( 1.316 -1.316 1.961) 2.703 1.605 ( -0.243 0.243 0.332) 0.477 1.724 ( 1.788 -1.788 1.106) 2.760 1.764 ( 0.652 -0.652 4.861) 4.947 2.373 ( -16.101 16.101 -16.719) 28.248 3.377 ( 2.466 -2.466 3.678) 5.069 3.424 ( 4.829 -4.829 2.138) 7.157 3.450 ( 1.545 -1.545 9.535) 9.782 4.348 ( 0.261 -0.261 -2.557) 2.583 4.405 ( -0.801 0.801 -0.579) 1.273 4.409 ( -0.202 0.202 -1.056) 1.094 4.457 ( 0.096 -0.096 -1.447) 1.453 4.654 ( 0.145 -0.145 0.179) 0.272 4.661 ( -0.078 0.078 -2.063) 2.066 5.202 ( -0.125 0.125 -0.705) 0.727 5.239 ( -0.582 0.582 -0.252) 0.860 5.288 ( 1.109 -1.109 -1.355) 2.073 5.416 ( -0.996 0.996 -0.493) 1.493 5.443 ( -0.713 0.713 1.380) 1.709 5.537 ( 3.501 -3.501 0.975) 5.047 ======================= Grid point 13 (11/65) ======================= q-point: ( 0.00 0.00 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.992 ( 3.007 3.007 0.000) 4.253 1.050 ( -3.564 -3.564 0.000) 5.040 1.088 ( -2.803 -2.803 -0.000) 3.963 1.189 ( -6.214 -6.214 0.000) 8.788 1.249 ( -8.708 -8.708 0.000) 12.315 1.369 ( -4.376 -4.376 0.000) 6.188 1.573 ( 5.270 5.270 0.000) 7.453 1.806 ( -1.003 -1.003 0.000) 1.419 2.516 ( 15.564 15.564 0.000) 22.011 3.468 ( -6.343 -6.343 -0.000) 8.971 3.576 ( 0.903 0.903 0.000) 1.278 3.591 ( 2.894 2.894 0.000) 4.092 4.269 ( 2.497 2.497 0.000) 3.531 4.424 ( 0.842 0.842 0.000) 1.191 4.467 ( 1.855 1.855 0.000) 2.623 4.484 ( 1.541 1.541 0.000) 2.179 4.550 ( -0.866 -0.866 0.000) 1.224 4.565 ( -3.593 -3.593 0.000) 5.082 5.192 ( -0.742 -0.742 0.000) 1.050 5.214 ( 0.856 0.856 0.000) 1.210 5.270 ( -0.124 -0.124 0.000) 0.176 5.363 ( -3.844 -3.844 -0.000) 5.436 5.479 ( 1.670 1.670 0.000) 2.361 5.518 ( 0.220 0.220 0.000) 0.311 ======================= Grid point 14 (12/65) ======================= q-point: ( 0.00 -0.75 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( -1.580 1.580 0.556) 2.303 1.010 ( 0.443 -0.443 -0.765) 0.989 1.093 ( 2.106 -2.106 3.303) 4.448 1.230 ( 4.440 -4.440 2.364) 6.709 1.277 ( 3.371 -3.371 -3.315) 5.806 1.401 ( 5.361 -5.361 7.835) 10.903 1.643 ( -0.242 0.242 -3.455) 3.472 1.667 ( 0.376 -0.376 -3.045) 3.091 3.115 ( -2.534 2.534 -2.195) 4.202 3.177 ( 2.416 -2.416 4.758) 5.858 3.317 ( -6.551 6.551 -5.280) 10.664 3.493 ( -5.757 5.757 -0.249) 8.145 4.389 ( -0.633 0.633 -0.532) 1.041 4.400 ( 0.016 -0.016 0.894) 0.895 4.423 ( 0.028 -0.028 -0.733) 0.734 4.471 ( -0.182 0.182 0.663) 0.711 4.618 ( 1.943 -1.943 -0.009) 2.748 4.636 ( 1.904 -1.904 0.923) 2.846 5.214 ( 0.035 -0.035 -0.405) 0.408 5.231 ( 0.349 -0.349 0.441) 0.662 5.272 ( 1.640 -1.640 -1.924) 3.014 5.332 ( 3.061 -3.061 0.999) 4.443 5.482 ( -1.739 1.739 -0.207) 2.467 5.507 ( -1.151 1.151 0.812) 1.819 ======================= Grid point 17 (13/65) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( -0.167 -0.167 0.000) 0.236 0.972 ( 0.167 0.167 -0.000) 0.236 0.995 ( -0.363 -0.363 0.000) 0.513 0.995 ( 0.363 0.363 -0.000) 0.513 1.209 ( -3.925 -3.925 0.000) 5.551 1.209 ( 3.925 3.925 -0.000) 5.551 1.739 ( -2.609 -2.609 -0.000) 3.690 1.739 ( 2.609 2.609 0.000) 3.690 3.069 ( -12.187 -12.187 -0.000) 17.235 3.069 ( 12.187 12.187 0.000) 17.235 3.655 ( -0.495 -0.495 0.000) 0.700 3.655 ( 0.495 0.495 0.000) 0.700 4.394 ( -3.659 -3.659 0.000) 5.175 4.394 ( 3.659 3.659 0.000) 5.175 4.467 ( -1.293 -1.293 0.000) 1.828 4.467 ( 1.293 1.293 0.000) 1.828 4.539 ( -0.594 -0.594 -0.000) 0.841 4.539 ( 0.594 0.594 0.000) 0.841 5.218 ( -2.194 -2.194 0.000) 3.102 5.218 ( 2.194 2.194 0.000) 3.102 5.252 ( -0.556 -0.556 0.000) 0.787 5.252 ( 0.556 0.556 -0.000) 0.787 5.525 ( -0.414 -0.414 -0.000) 0.585 5.525 ( 0.414 0.414 -0.000) 0.585 ======================= Grid point 35 (14/65) ======================= q-point: ( 0.06 -0.06 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.355 ( -18.421 -0.000 -0.000) 18.421 0.397 ( -18.118 -0.000 -0.000) 18.118 0.656 ( -32.679 -0.000 -0.000) 32.679 1.243 ( -4.205 -0.000 -0.000) 4.205 1.261 ( -5.569 -0.000 -0.000) 5.569 1.547 ( 2.257 0.000 0.000) 2.257 1.565 ( 2.873 0.000 0.000) 2.873 1.857 ( 1.153 0.000 0.000) 1.153 1.859 ( 1.320 0.000 0.000) 1.320 3.655 ( 7.441 0.000 0.000) 7.441 3.687 ( 7.007 0.000 0.000) 7.007 4.018 ( 4.339 0.000 0.000) 4.339 4.151 ( -5.522 -0.000 -0.000) 5.522 4.185 ( -4.270 -0.000 -0.000) 4.270 4.369 ( 2.461 0.000 0.000) 2.461 4.445 ( 0.839 0.000 0.000) 0.839 4.561 ( -1.815 -0.000 -0.000) 1.815 4.614 ( 0.193 0.000 0.000) 0.193 5.133 ( -1.876 -0.000 -0.000) 1.876 5.198 ( -1.546 -0.000 -0.000) 1.546 5.308 ( -0.911 -0.000 -0.000) 0.911 5.380 ( 1.891 0.000 0.000) 1.891 5.496 ( 1.132 0.000 0.000) 1.132 5.688 ( 0.546 0.000 0.000) 0.546 ======================= Grid point 36 (15/65) ======================= q-point: ( 0.06 0.19 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.404 ( 8.280 0.000 10.528) 13.394 0.601 ( 13.844 0.000 14.812) 20.275 0.965 ( 22.826 0.000 21.604) 31.428 1.236 ( 3.456 0.000 -0.714) 3.529 1.261 ( 5.839 0.000 -0.044) 5.839 1.503 ( -2.028 -0.000 -3.857) 4.358 1.533 ( -2.327 -0.000 -2.905) 3.722 1.798 ( -0.577 -0.000 -5.160) 5.192 1.823 ( 1.574 0.000 -3.972) 4.273 3.644 ( -10.470 -0.000 0.248) 10.473 3.736 ( -4.881 -0.000 1.135) 5.011 3.850 ( -3.771 -0.000 -11.090) 11.714 4.140 ( 2.729 0.000 1.222) 2.990 4.238 ( 7.794 0.000 4.094) 8.804 4.442 ( -3.480 -0.000 3.565) 4.981 4.525 ( -2.405 -0.000 4.501) 5.103 4.555 ( 1.825 0.000 -0.392) 1.867 4.632 ( -2.125 -0.000 1.107) 2.396 5.142 ( 1.681 0.000 0.914) 1.913 5.189 ( 2.964 0.000 -0.265) 2.975 5.303 ( 0.941 0.000 -0.447) 1.042 5.377 ( 2.957 0.000 -2.970) 4.191 5.405 ( 0.741 0.000 -0.274) 0.790 5.756 ( -6.611 -0.000 2.492) 7.065 ======================= Grid point 37 (16/65) ======================= q-point: ( 0.06 0.44 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.921 ( 10.908 0.000 0.867) 10.943 1.242 ( 3.646 0.000 6.429) 7.392 1.282 ( -1.489 -0.000 -0.282) 1.515 1.381 ( 1.698 0.000 4.538) 4.845 1.405 ( 1.598 0.000 -5.352) 5.585 1.527 ( 2.388 0.000 -2.833) 3.706 1.769 ( 4.022 0.000 -1.203) 4.198 1.836 ( 1.285 0.000 -2.576) 2.879 2.261 ( 19.361 0.000 13.549) 23.631 3.036 ( -18.357 -0.000 -3.310) 18.653 3.391 ( 1.132 -0.000 -10.957) 11.015 3.667 ( -5.755 -0.000 4.540) 7.330 4.149 ( -0.199 -0.000 -3.218) 3.225 4.259 ( -4.352 -0.000 3.092) 5.338 4.509 ( -0.749 -0.000 1.920) 2.061 4.587 ( 1.139 0.000 1.569) 1.939 4.614 ( 0.140 0.000 0.300) 0.331 4.618 ( 0.873 0.000 0.320) 0.930 5.223 ( 1.166 0.000 -0.322) 1.210 5.304 ( -0.393 -0.000 0.323) 0.508 5.353 ( 0.956 0.000 2.302) 2.492 5.359 ( 1.289 0.000 0.211) 1.306 5.452 ( 1.467 0.000 0.209) 1.482 5.528 ( -3.800 -0.000 -2.946) 4.809 ======================= Grid point 38 (17/65) ======================= q-point: ( 0.06 -0.31 -0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( -11.887 -0.000 1.901) 12.038 1.072 ( -7.908 -0.000 -8.527) 11.630 1.256 ( 1.248 0.000 -1.370) 1.853 1.322 ( 4.622 0.000 -2.309) 5.166 1.509 ( -3.374 -0.000 4.104) 5.313 1.597 ( -2.911 -0.000 3.537) 4.580 1.780 ( -3.413 -0.000 0.072) 3.414 1.855 ( 0.656 0.000 -0.851) 1.074 2.030 ( -24.061 -0.000 -8.488) 25.515 3.144 ( 13.569 0.000 7.229) 15.374 3.469 ( 8.100 0.000 -5.317) 9.689 3.685 ( 2.404 0.000 8.077) 8.427 4.159 ( 4.982 0.000 -4.729) 6.869 4.225 ( -0.428 0.000 2.104) 2.147 4.473 ( -1.267 -0.000 -1.378) 1.872 4.548 ( -3.299 -0.000 -2.118) 3.921 4.604 ( -0.252 -0.000 -0.482) 0.544 4.613 ( -0.491 -0.000 -0.247) 0.550 5.231 ( -1.775 -0.000 0.372) 1.814 5.291 ( 1.697 0.000 -0.904) 1.923 5.314 ( -2.916 -0.000 -1.212) 3.158 5.357 ( -1.224 -0.000 -0.065) 1.226 5.444 ( 1.004 0.000 -0.486) 1.116 5.597 ( 2.461 0.000 3.204) 4.040 ======================= Grid point 40 (18/65) ======================= q-point: ( 0.06 0.19 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.746 ( 12.832 7.206 -3.466) 15.119 0.809 ( 13.495 -1.889 6.936) 15.290 1.233 ( 0.811 -3.130 -1.597) 3.606 1.319 ( -1.704 -3.326 -1.817) 4.155 1.428 ( 1.281 -1.508 -2.116) 2.897 1.557 ( 2.702 3.015 -0.030) 4.048 1.676 ( 14.913 11.391 12.989) 22.823 1.799 ( 3.307 1.942 1.827) 4.248 1.829 ( 0.450 -1.726 -0.221) 1.798 3.421 ( -10.728 1.355 -3.147) 11.262 3.569 ( -4.086 -4.403 1.108) 6.108 3.730 ( -3.980 -2.735 -11.065) 12.073 4.256 ( 0.285 5.129 -0.316) 5.146 4.283 ( -3.692 1.210 4.539) 5.975 4.426 ( 4.391 -2.516 4.064) 6.490 4.453 ( 0.997 -1.627 1.321) 2.321 4.597 ( 0.093 0.870 1.778) 1.982 4.649 ( -0.568 1.942 -0.427) 2.067 5.188 ( 1.374 0.189 0.332) 1.426 5.232 ( 3.127 -1.048 0.724) 3.377 5.302 ( -0.637 -1.409 0.147) 1.553 5.377 ( -0.197 1.920 0.431) 1.977 5.452 ( 0.352 0.077 -0.864) 0.936 5.623 ( -3.361 -2.701 -1.062) 4.441 ======================= Grid point 41 (19/65) ======================= q-point: ( 0.06 -0.56 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.090 ( 0.000 -1.662 0.000) 1.662 1.122 ( -0.000 -2.695 0.000) 2.695 1.287 ( 0.000 -2.648 0.000) 2.648 1.360 ( 0.000 -3.213 0.000) 3.213 1.405 ( -0.000 -2.457 -0.000) 2.457 1.502 ( 0.000 -4.517 0.000) 4.517 1.777 ( -0.000 -4.052 0.000) 4.052 1.804 ( 0.000 -3.605 -0.000) 3.605 2.677 ( 0.000 7.893 0.000) 7.893 2.806 ( -0.000 8.469 -0.000) 8.469 3.430 ( 0.000 1.173 -0.000) 1.173 3.564 ( 0.000 -2.679 0.000) 2.679 4.201 ( -0.000 4.021 0.000) 4.021 4.232 ( -0.000 2.751 0.000) 2.751 4.498 ( 0.000 -0.296 0.000) 0.296 4.590 ( 0.000 -0.424 0.000) 0.424 4.617 ( 0.000 -0.112 -0.000) 0.112 4.620 ( -0.000 -0.742 0.000) 0.742 5.231 ( 0.000 -0.526 0.000) 0.526 5.280 ( -0.000 -1.266 0.000) 1.266 5.372 ( 0.000 -1.579 -0.000) 1.579 5.375 ( -0.000 1.414 0.000) 1.414 5.447 ( 0.000 -1.766 0.000) 1.766 5.483 ( 0.000 -0.052 0.000) 0.052 ======================= Grid point 44 (20/65) ======================= q-point: ( 0.06 -0.06 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( 0.686 14.255 0.000) 14.271 0.855 ( 11.887 12.753 0.000) 17.434 1.255 ( -3.331 1.775 0.000) 3.774 1.339 ( -1.695 -3.703 -0.000) 4.072 1.431 ( 7.266 16.968 0.000) 18.459 1.502 ( 3.561 5.682 0.000) 6.706 1.562 ( 0.901 3.431 0.000) 3.547 1.794 ( -3.292 -1.783 -0.000) 3.744 1.823 ( -1.198 -0.078 0.000) 1.201 3.483 ( -0.244 -6.743 -0.000) 6.748 3.524 ( -0.105 -6.352 -0.000) 6.353 3.877 ( -3.337 -5.756 -0.000) 6.653 4.210 ( 1.687 -4.616 -0.000) 4.915 4.278 ( 3.666 1.759 0.000) 4.066 4.361 ( -0.971 5.233 0.000) 5.322 4.439 ( -1.151 2.203 0.000) 2.485 4.579 ( -0.031 0.289 0.000) 0.291 4.654 ( 2.260 -0.933 -0.000) 2.445 5.184 ( 0.218 1.485 0.000) 1.501 5.225 ( -1.112 2.953 0.000) 3.156 5.301 ( -1.370 -0.934 -0.000) 1.658 5.374 ( 2.213 0.158 -0.000) 2.218 5.458 ( -0.742 -1.213 -0.000) 1.422 5.639 ( -2.701 -1.716 -0.000) 3.200 ======================= Grid point 45 (21/65) ======================= q-point: ( 0.06 0.19 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( 7.594 -0.356 1.558) 7.760 1.119 ( 1.771 -0.323 -3.279) 3.741 1.157 ( -0.734 -1.042 -0.961) 1.596 1.201 ( 3.805 -1.220 -1.311) 4.205 1.388 ( 1.228 -4.030 -3.281) 5.340 1.468 ( -7.609 -5.995 2.913) 10.115 1.613 ( -3.618 -8.464 4.554) 10.270 1.807 ( -0.903 -1.269 -1.708) 2.312 2.381 ( 17.174 13.828 13.094) 25.644 3.341 ( -6.152 7.329 -7.681) 12.270 3.492 ( 0.194 0.852 -2.038) 2.217 3.591 ( -4.060 -3.947 -5.431) 7.846 4.247 ( -1.440 2.908 3.626) 4.866 4.351 ( -1.419 4.936 -0.820) 5.201 4.457 ( 2.344 -0.304 0.478) 2.411 4.496 ( 4.832 -2.112 0.529) 5.300 4.601 ( -0.611 0.154 2.487) 2.566 4.625 ( -2.460 -1.466 0.349) 2.885 5.204 ( 0.554 -0.370 0.431) 0.793 5.240 ( 0.527 -2.202 0.573) 2.335 5.277 ( 1.602 -1.221 -0.288) 2.035 5.420 ( -2.222 -0.708 0.125) 2.335 5.439 ( 0.429 1.459 0.212) 1.535 5.520 ( -1.175 -1.334 -1.187) 2.137 ======================= Grid point 46 (22/65) ======================= q-point: ( 0.06 -0.56 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.965 ( -6.434 2.918 3.357) 7.822 1.042 ( -7.687 -3.956 -0.604) 8.666 1.167 ( -0.205 -2.554 -1.552) 2.996 1.236 ( 0.166 -2.536 -1.759) 3.091 1.339 ( -1.070 -5.313 0.420) 5.436 1.528 ( 7.480 -1.412 -1.951) 7.858 1.689 ( 1.513 -5.675 -1.436) 6.047 1.737 ( 1.851 -3.683 4.623) 6.194 2.673 ( -13.759 14.162 -14.834) 24.697 3.185 ( 10.930 6.872 6.944) 14.660 3.431 ( -2.092 -0.694 3.308) 3.975 3.482 ( -1.646 -3.907 4.743) 6.361 4.313 ( 1.939 3.222 -1.543) 4.065 4.338 ( 3.076 4.506 -0.561) 5.485 4.467 ( -1.620 -1.367 -0.432) 2.163 4.505 ( -3.736 -2.733 -0.229) 4.634 4.634 ( 1.707 -0.686 -0.590) 1.932 4.644 ( 1.525 0.445 -1.348) 2.084 5.207 ( -0.581 -0.276 0.155) 0.661 5.263 ( 1.240 -1.680 -1.554) 2.603 5.276 ( -2.571 -2.488 -0.342) 3.594 5.415 ( 2.462 -1.206 0.744) 2.841 5.441 ( -0.276 0.647 0.043) 0.705 5.498 ( 0.241 0.791 0.851) 1.186 ======================= Grid point 48 (23/65) ======================= q-point: ( 0.06 -0.06 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.951 ( 0.537 9.204 0.000) 9.219 1.138 ( -4.642 -3.102 -0.000) 5.583 1.160 ( -2.962 -4.805 -0.000) 5.644 1.248 ( 2.328 4.040 0.000) 4.663 1.424 ( -5.425 -2.573 -0.000) 6.004 1.458 ( -5.572 -0.589 0.000) 5.603 1.553 ( -6.769 -4.167 -0.000) 7.949 1.820 ( -0.571 -0.112 -0.000) 0.582 2.225 ( 13.194 20.244 0.000) 24.164 3.445 ( 5.428 -2.648 -0.000) 6.039 3.496 ( 5.871 -2.521 -0.000) 6.390 3.657 ( -6.225 -6.860 -0.000) 9.264 4.202 ( 4.108 -0.763 -0.000) 4.178 4.361 ( 4.234 -0.775 -0.000) 4.304 4.451 ( -0.000 3.779 0.000) 3.779 4.490 ( -1.237 4.773 0.000) 4.931 4.569 ( -0.800 -0.421 -0.000) 0.904 4.622 ( -1.731 -2.935 -0.000) 3.407 5.198 ( -0.379 0.112 0.000) 0.395 5.236 ( -2.290 1.580 0.000) 2.782 5.281 ( -0.729 1.299 0.000) 1.489 5.417 ( -0.959 -2.244 -0.000) 2.441 5.437 ( 2.295 0.783 0.000) 2.425 5.534 ( -2.442 -1.701 -0.000) 2.976 ======================= Grid point 49 (24/65) ======================= q-point: ( 0.06 0.19 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( -1.744 -1.060 1.704) 2.659 1.052 ( 0.676 -2.460 2.947) 3.898 1.083 ( -4.797 -3.805 3.342) 6.975 1.156 ( 1.571 -3.827 0.694) 4.194 1.224 ( 0.352 -6.088 4.058) 7.325 1.333 ( 1.131 -6.989 2.966) 7.676 1.572 ( 4.650 4.170 -6.689) 9.152 1.723 ( -3.075 -2.748 -4.897) 6.402 2.924 ( 12.594 10.954 8.660) 18.804 3.303 ( -7.553 -5.291 -0.209) 9.224 3.460 ( -5.471 5.901 -7.171) 10.779 3.558 ( -0.369 3.216 -4.244) 5.337 4.335 ( 2.532 3.874 1.624) 4.905 4.409 ( -0.521 2.791 -1.368) 3.151 4.465 ( -1.423 -1.844 -0.142) 2.334 4.491 ( -1.187 -3.058 0.044) 3.280 4.569 ( 2.447 -0.693 1.486) 2.946 4.600 ( 1.090 -1.037 2.149) 2.623 5.196 ( 0.408 0.302 0.601) 0.787 5.236 ( 1.426 -0.949 -1.001) 1.984 5.269 ( -0.311 -2.247 -0.655) 2.361 5.293 ( -1.182 -3.460 0.246) 3.664 5.500 ( 0.081 2.338 0.100) 2.341 5.523 ( -0.338 1.066 0.450) 1.206 ======================= Grid point 52 (25/65) ======================= q-point: ( 0.06 -0.06 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( -2.302 -0.465 -0.000) 2.348 1.008 ( -2.688 -0.582 -0.000) 2.750 1.076 ( -7.731 -2.979 -0.000) 8.285 1.089 ( -8.709 -3.100 -0.000) 9.244 1.178 ( -1.113 5.491 0.000) 5.603 1.323 ( -7.071 -0.545 0.000) 7.092 1.656 ( 5.830 2.736 0.000) 6.441 1.771 ( -1.056 -2.736 -0.000) 2.933 2.828 ( 11.577 15.501 0.000) 19.347 3.297 ( -10.346 -9.399 -0.000) 13.978 3.571 ( 7.240 -2.960 -0.000) 7.822 3.587 ( 6.780 -3.707 -0.000) 7.727 4.316 ( 4.407 2.816 0.000) 5.230 4.425 ( 2.791 0.386 -0.000) 2.818 4.469 ( -3.244 -3.379 -0.000) 4.684 4.488 ( -1.565 -1.505 -0.000) 2.172 4.553 ( -1.559 3.346 0.000) 3.692 4.567 ( -1.734 2.648 0.000) 3.165 5.190 ( 0.550 0.715 0.000) 0.902 5.248 ( -1.121 2.007 0.000) 2.299 5.279 ( -1.888 0.986 0.000) 2.129 5.287 ( -3.591 -3.225 -0.000) 4.827 5.499 ( 2.170 0.252 -0.000) 2.185 5.517 ( 0.998 -0.611 -0.000) 1.170 ======================= Grid point 56 (26/65) ======================= q-point: ( 0.06 -0.31 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( -1.266 -2.686 -0.567) 3.023 1.143 ( -0.967 0.878 1.401) 1.915 1.209 ( -1.376 3.486 -5.019) 6.264 1.323 ( 0.655 4.350 -3.103) 5.383 1.471 ( -6.605 -2.648 5.074) 8.740 1.545 ( -5.390 -0.713 2.636) 6.042 1.722 ( -6.983 -2.350 -4.164) 8.463 1.817 ( -1.526 -1.507 0.363) 2.175 2.566 ( 5.240 21.082 -5.282) 22.356 2.975 ( 9.554 -11.614 10.952) 18.604 3.351 ( 4.624 -6.951 -6.357) 10.493 3.624 ( -5.072 -0.627 3.935) 6.451 4.139 ( 4.830 -0.349 -3.557) 6.009 4.274 ( 2.656 1.541 1.835) 3.577 4.505 ( -0.438 1.518 0.676) 1.719 4.587 ( -0.528 0.573 -0.371) 0.863 4.610 ( -0.555 1.296 -0.543) 1.511 4.616 ( -0.496 0.448 -0.332) 0.746 5.223 ( -1.117 -0.623 -0.536) 1.387 5.289 ( -0.206 1.237 0.677) 1.425 5.356 ( -0.874 2.240 -0.801) 2.535 5.387 ( 0.290 -0.466 0.528) 0.762 5.420 ( -0.236 -0.030 -1.460) 1.479 5.519 ( -1.814 -2.607 2.060) 3.786 ======================= Grid point 60 (27/65) ======================= q-point: ( 0.06 0.69 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( -0.386 -2.346 3.469) 4.205 1.096 ( -7.712 -4.645 4.090) 9.888 1.155 ( -3.839 -0.356 -3.356) 5.111 1.265 ( -0.200 3.206 2.495) 4.068 1.375 ( -5.464 -0.959 0.968) 5.632 1.501 ( -2.631 2.817 -4.878) 6.217 1.602 ( 0.069 2.406 -4.029) 4.693 1.721 ( -2.725 -3.121 -0.444) 4.167 2.938 ( 11.692 -5.781 9.794) 16.311 3.095 ( 6.610 9.896 -0.499) 11.911 3.351 ( 7.605 -6.900 -5.039) 11.438 3.426 ( -10.604 -2.991 -0.858) 11.051 4.302 ( 5.547 4.138 -0.995) 6.991 4.376 ( 2.620 2.625 1.716) 4.087 4.472 ( -2.657 -2.303 0.022) 3.516 4.505 ( -3.073 -2.386 -0.128) 3.892 4.643 ( -0.514 1.800 0.312) 1.898 4.656 ( 0.030 2.389 -0.083) 2.391 5.202 ( 0.098 0.453 -0.284) 0.543 5.280 ( -3.130 -2.761 0.419) 4.195 5.304 ( -1.436 1.352 1.991) 2.802 5.390 ( -2.163 2.468 -1.609) 3.655 5.444 ( 1.468 -0.456 0.450) 1.601 5.484 ( 0.948 -0.340 -0.672) 1.210 ======================= Grid point 63 (28/65) ======================= q-point: ( 0.06 0.44 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( 2.825 -5.181 6.403) 8.708 0.987 ( -7.377 -9.865 8.964) 15.234 1.211 ( -3.276 -2.449 -0.688) 4.148 1.285 ( -2.311 0.237 -0.910) 2.495 1.377 ( -1.901 -1.811 -2.295) 3.487 1.539 ( 5.487 -2.209 -2.198) 6.310 1.723 ( 1.902 -1.547 -3.536) 4.303 1.779 ( -0.785 -2.641 -4.640) 5.396 2.056 ( 14.580 -17.369 17.452) 28.616 3.382 ( -0.321 9.624 -4.233) 10.518 3.414 ( 0.868 7.214 -10.471) 12.745 3.651 ( -10.517 2.483 1.598) 10.924 4.261 ( 6.812 2.688 0.717) 7.358 4.362 ( 1.009 3.671 2.891) 4.780 4.469 ( -2.568 -3.572 0.980) 4.507 4.499 ( -3.392 -1.354 2.209) 4.268 4.633 ( 2.130 0.105 0.598) 2.215 4.645 ( 1.360 0.005 0.788) 1.572 5.197 ( 0.221 -0.740 0.505) 0.922 5.254 ( -1.365 -3.318 1.346) 3.832 5.305 ( -0.681 -0.279 0.083) 0.740 5.396 ( 0.955 1.083 1.502) 2.084 5.421 ( 1.049 -2.218 -1.764) 3.022 5.605 ( -2.786 5.680 -0.993) 6.404 ======================= Grid point 69 (29/65) ======================= q-point: ( 0.12 -0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 107 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.695 ( -15.612 -0.000 -0.000) 15.612 0.727 ( -14.810 -0.000 -0.000) 14.810 1.282 ( -25.144 -0.000 -0.000) 25.144 1.323 ( -1.989 -0.000 -0.000) 1.989 1.345 ( -4.906 -0.000 -0.000) 4.906 1.510 ( 1.129 0.000 0.000) 1.129 1.542 ( -3.770 -0.000 -0.000) 3.770 1.834 ( 0.854 0.000 0.000) 0.854 1.836 ( 0.507 0.000 0.000) 0.507 3.486 ( 9.303 0.000 0.000) 9.303 3.526 ( 8.955 0.000 0.000) 8.955 3.911 ( 5.843 0.000 0.000) 5.843 4.189 ( 4.471 0.000 0.000) 4.471 4.238 ( -2.410 -0.000 -0.000) 2.410 4.378 ( -3.806 -0.000 -0.000) 3.806 4.453 ( -2.159 -0.000 -0.000) 2.159 4.593 ( -1.217 -0.000 -0.000) 1.217 4.606 ( 0.535 0.000 0.000) 0.535 5.182 ( -2.792 -0.000 -0.000) 2.792 5.242 ( -2.815 -0.000 -0.000) 2.815 5.331 ( -1.316 -0.000 -0.000) 1.316 5.332 ( 2.733 0.000 0.000) 2.733 5.468 ( 1.556 0.000 0.000) 1.556 5.670 ( 1.335 0.000 0.000) 1.335 ======================= Grid point 70 (30/65) ======================= q-point: ( 0.12 0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.403 ( 0.000 0.000 19.032) 19.032 0.403 ( 0.000 0.000 19.032) 19.032 0.644 ( 0.000 0.000 31.394) 31.394 1.196 ( -0.000 -0.000 -0.196) 0.196 1.196 ( -0.000 -0.000 -0.196) 0.196 1.532 ( -0.000 -0.000 -4.097) 4.097 1.564 ( -0.000 -0.000 -3.423) 3.423 1.803 ( -0.000 -0.000 -6.275) 6.275 1.803 ( -0.000 -0.000 -6.275) 6.275 3.758 ( -0.000 -0.000 -1.259) 1.259 3.806 ( 0.000 0.000 3.463) 3.463 3.897 ( -0.000 -0.000 -11.481) 11.481 4.106 ( 0.000 0.000 3.977) 3.977 4.106 ( 0.000 0.000 3.977) 3.977 4.506 ( 0.000 0.000 6.220) 6.220 4.531 ( -0.000 -0.000 -0.544) 0.544 4.531 ( -0.000 -0.000 -0.544) 0.544 4.705 ( -0.000 -0.000 -1.114) 1.114 5.125 ( 0.000 0.000 1.147) 1.147 5.125 ( 0.000 0.000 1.147) 1.147 5.293 ( -0.000 -0.000 -0.461) 0.461 5.293 ( -0.000 -0.000 -0.461) 0.461 5.417 ( 0.000 0.000 1.718) 1.718 5.858 ( -0.000 -0.000 -0.046) 0.046 ======================= Grid point 71 (31/65) ======================= q-point: ( 0.12 0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( 6.565 0.000 7.865) 10.245 1.105 ( 9.627 0.000 10.142) 13.983 1.249 ( 2.727 0.000 0.319) 2.746 1.348 ( 4.605 0.000 -2.272) 5.135 1.382 ( -0.400 -0.000 -3.495) 3.518 1.455 ( 4.350 0.000 -2.750) 5.147 1.690 ( 3.523 0.000 -2.674) 4.423 1.782 ( 4.502 0.000 -4.039) 6.048 1.888 ( 16.939 0.000 15.699) 23.095 3.388 ( -13.386 -0.000 -1.209) 13.441 3.404 ( -5.896 -0.000 -14.121) 15.302 3.780 ( -5.157 -0.000 4.473) 6.827 4.169 ( -1.453 -0.000 -0.224) 1.470 4.350 ( -4.179 -0.000 2.608) 4.926 4.499 ( 3.486 0.000 1.483) 3.788 4.557 ( -0.053 0.000 2.793) 2.794 4.589 ( 1.415 0.000 0.221) 1.433 4.625 ( -0.472 -0.000 0.418) 0.630 5.195 ( 1.535 0.000 0.549) 1.630 5.270 ( 3.293 0.000 1.453) 3.599 5.316 ( 1.538 0.000 -0.605) 1.653 5.381 ( -0.689 -0.000 1.505) 1.656 5.411 ( 1.405 0.000 -1.163) 1.824 5.635 ( -6.598 -0.000 -1.092) 6.688 ======================= Grid point 72 (32/65) ======================= q-point: ( 0.12 -0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( 0.976 0.000 -1.727) 1.984 1.149 ( -0.623 -0.000 -0.245) 0.670 1.217 ( -3.925 -0.000 -5.494) 6.752 1.314 ( -1.688 -0.000 -4.404) 4.716 1.539 ( 0.745 0.000 5.397) 5.448 1.613 ( 1.382 0.000 4.549) 4.754 1.804 ( 1.705 0.000 -1.225) 2.100 1.826 ( 1.814 0.000 -1.601) 2.419 2.514 ( -23.187 -0.000 -3.603) 23.465 2.870 ( 13.451 0.000 10.756) 17.223 3.301 ( 8.474 0.000 -8.855) 12.257 3.681 ( -1.967 -0.000 5.737) 6.065 4.083 ( 2.028 0.000 -4.679) 5.100 4.246 ( -1.851 -0.000 1.903) 2.655 4.509 ( -2.052 -0.000 0.810) 2.206 4.589 ( -1.302 -0.000 -0.129) 1.308 4.616 ( -0.130 -0.000 -0.506) 0.522 4.622 ( -0.801 -0.000 -0.394) 0.893 5.238 ( 0.934 0.000 0.112) 0.940 5.285 ( -1.104 -0.000 -0.565) 1.240 5.362 ( -1.515 -0.000 0.256) 1.536 5.382 ( -1.044 -0.000 -0.228) 1.068 5.428 ( 0.003 -0.000 -1.627) 1.627 5.542 ( 3.163 0.000 2.687) 4.150 ======================= Grid point 78 (33/65) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.832 ( 5.382 5.382 4.557) 8.871 0.948 ( 10.803 10.803 -9.748) 18.123 1.176 ( -2.209 -2.209 -1.246) 3.363 1.246 ( -3.745 -3.745 -1.235) 5.439 1.390 ( -1.471 -1.471 -2.598) 3.329 1.575 ( -2.045 -2.045 2.728) 3.975 1.700 ( -4.574 -4.574 2.975) 7.121 1.813 ( -0.026 -0.026 -0.508) 0.510 2.038 ( 17.018 17.018 15.615) 28.688 3.439 ( -1.951 -1.951 -3.014) 4.086 3.483 ( -1.715 -1.715 -3.155) 3.979 3.666 ( -3.515 -3.515 -9.982) 11.151 4.278 ( -1.025 -1.025 3.991) 4.246 4.378 ( 2.228 2.228 1.831) 3.645 4.390 ( 2.185 2.185 0.882) 3.213 4.430 ( -0.013 -0.013 0.890) 0.890 4.609 ( 0.039 0.039 2.652) 2.653 4.662 ( -0.803 -0.803 -0.427) 1.214 5.192 ( 0.304 0.304 0.324) 0.538 5.227 ( 0.651 0.651 0.771) 1.201 5.275 ( -1.113 -1.113 0.022) 1.574 5.412 ( 1.470 1.470 0.009) 2.079 5.452 ( -0.295 -0.295 0.368) 0.557 5.562 ( -2.995 -2.995 -1.443) 4.474 ======================= Grid point 79 (34/65) ======================= q-point: ( 0.12 -0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 138 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( 0.000 -2.607 -0.000) 2.607 1.078 ( -0.000 0.728 0.000) 0.728 1.214 ( 0.000 -4.353 -0.000) 4.353 1.270 ( 0.000 -5.400 -0.000) 5.400 1.359 ( -0.000 -1.514 0.000) 1.514 1.381 ( -0.000 -7.070 0.000) 7.070 1.670 ( 0.000 -6.302 0.000) 6.302 1.713 ( 0.000 -5.162 -0.000) 5.162 2.874 ( -0.000 11.047 -0.000) 11.047 3.014 ( 0.000 11.483 0.000) 11.483 3.458 ( 0.000 1.403 0.000) 1.403 3.498 ( 0.000 -3.705 -0.000) 3.705 4.295 ( -0.000 4.882 0.000) 4.882 4.300 ( 0.000 3.739 -0.000) 3.739 4.486 ( 0.000 -0.927 0.000) 0.927 4.558 ( 0.000 -2.718 0.000) 2.718 4.601 ( -0.000 -1.003 0.000) 1.003 4.624 ( 0.000 0.510 0.000) 0.510 5.218 ( 0.000 -0.624 -0.000) 0.624 5.245 ( -0.000 -1.945 0.000) 1.945 5.320 ( 0.000 -3.261 0.000) 3.261 5.367 ( -0.000 -3.047 0.000) 3.047 5.447 ( 0.000 2.427 0.000) 2.427 5.499 ( 0.000 1.510 0.000) 1.510 ======================= Grid point 82 (35/65) ======================= q-point: ( 0.12 -0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( -0.942 10.906 0.000) 10.947 1.067 ( 8.656 7.812 0.000) 11.659 1.219 ( -2.923 -4.799 -0.000) 5.619 1.257 ( -2.744 -2.646 -0.000) 3.812 1.504 ( -4.053 3.510 0.000) 5.362 1.595 ( -5.077 0.147 0.000) 5.079 1.709 ( -6.832 -1.512 -0.000) 6.998 1.828 ( -0.088 1.071 0.000) 1.074 2.016 ( 7.264 24.449 0.000) 25.505 3.338 ( 4.549 -7.993 -0.000) 9.196 3.385 ( 4.626 -7.720 -0.000) 8.999 3.762 ( -4.041 -5.533 -0.000) 6.852 4.121 ( 3.592 -3.450 -0.000) 4.980 4.285 ( 2.999 -0.221 -0.000) 3.008 4.456 ( -0.321 4.031 0.000) 4.044 4.512 ( -0.821 4.311 0.000) 4.389 4.582 ( -0.725 0.337 0.000) 0.800 4.630 ( 0.753 -1.339 -0.000) 1.537 5.216 ( -1.321 1.149 0.000) 1.751 5.279 ( -1.404 0.777 0.000) 1.605 5.289 ( -0.292 1.947 0.000) 1.969 5.383 ( 2.292 0.669 0.000) 2.387 5.431 ( -0.487 -1.458 -0.000) 1.537 5.598 ( -3.124 -2.406 -0.000) 3.943 ======================= Grid point 83 (36/65) ======================= q-point: ( 0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( 2.131 2.131 0.088) 3.015 1.064 ( -2.271 -2.271 1.766) 3.665 1.123 ( -1.427 -1.427 3.066) 3.671 1.205 ( -2.609 -2.609 -0.750) 3.765 1.326 ( -8.278 -8.278 6.739) 13.508 1.342 ( -1.227 -1.227 -4.438) 4.765 1.501 ( 0.108 0.108 -1.821) 1.828 1.774 ( -2.078 -2.078 -3.472) 4.549 2.660 ( 13.884 13.884 12.275) 23.156 3.421 ( -2.533 -2.533 -4.269) 5.572 3.512 ( 2.183 2.183 -7.056) 7.702 3.530 ( -1.160 -1.160 -3.789) 4.129 4.294 ( 1.879 1.879 2.355) 3.551 4.426 ( 0.542 0.542 -0.071) 0.769 4.459 ( 0.862 0.862 -1.489) 1.925 4.475 ( 1.405 1.405 0.502) 2.050 4.579 ( -2.693 -2.693 1.343) 4.038 4.597 ( -0.421 -0.421 3.088) 3.145 5.203 ( -0.899 -0.899 1.036) 1.640 5.211 ( 0.639 0.639 -0.224) 0.931 5.261 ( -0.172 -0.172 -0.796) 0.832 5.360 ( -3.930 -3.930 -0.336) 5.568 5.480 ( 1.770 1.770 0.062) 2.504 5.520 ( 0.545 0.545 0.115) 0.779 ======================= Grid point 84 (37/65) ======================= q-point: ( 0.12 -0.62 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( -1.204 1.204 -0.555) 1.791 1.066 ( -4.218 4.218 6.490) 8.814 1.136 ( 0.150 -0.150 0.825) 0.852 1.195 ( 2.268 -2.268 -3.601) 4.822 1.244 ( 2.887 -2.887 2.012) 4.551 1.467 ( 5.275 -5.275 -5.425) 9.224 1.572 ( 4.165 -4.165 -5.817) 8.279 1.660 ( 3.908 -3.908 7.006) 8.924 2.933 ( -11.538 11.538 -13.463) 21.155 3.303 ( 0.485 -0.485 7.019) 7.053 3.357 ( -0.915 0.915 7.007) 7.126 3.482 ( -0.480 0.480 0.303) 0.743 4.350 ( -0.985 0.985 -2.772) 3.103 4.418 ( -0.208 0.208 0.718) 0.776 4.433 ( -0.442 0.442 1.087) 1.254 4.479 ( -0.415 0.415 0.104) 0.596 4.608 ( 1.562 -1.562 -1.139) 2.486 4.640 ( 0.893 -0.893 -0.885) 1.542 5.209 ( -0.243 0.243 -0.075) 0.351 5.231 ( 1.296 -1.296 -1.539) 2.393 5.245 ( 0.231 -0.231 0.527) 0.620 5.349 ( 3.727 -3.727 0.718) 5.319 5.481 ( -1.891 1.891 0.004) 2.674 5.519 ( -0.952 0.952 0.279) 1.375 ======================= Grid point 86 (38/65) ======================= q-point: ( 0.12 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 166 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( -2.549 -0.402 0.000) 2.580 1.070 ( -3.223 -2.273 -0.000) 3.944 1.175 ( -1.878 6.285 0.000) 6.560 1.272 ( -6.808 -0.701 0.000) 6.844 1.327 ( -12.450 -4.911 -0.000) 13.384 1.474 ( -7.968 -0.134 0.000) 7.969 1.535 ( 4.104 1.922 0.000) 4.531 1.795 ( -1.392 -2.671 -0.000) 3.012 2.628 ( 8.153 19.956 0.000) 21.557 3.355 ( 8.891 -6.519 -0.000) 11.025 3.407 ( 10.005 -6.631 -0.000) 12.003 3.523 ( -6.967 -6.348 -0.000) 9.425 4.215 ( 5.716 2.307 0.000) 6.164 4.358 ( 3.633 0.797 0.000) 3.719 4.501 ( -0.953 0.361 0.000) 1.019 4.546 ( -2.719 -1.814 -0.000) 3.269 4.584 ( -1.331 3.056 0.000) 3.333 4.596 ( -1.083 2.393 0.000) 2.627 5.193 ( -0.790 -0.223 -0.000) 0.821 5.282 ( -1.990 2.750 0.000) 3.395 5.318 ( -1.702 2.143 0.000) 2.737 5.357 ( -2.854 -3.417 -0.000) 4.452 5.447 ( 2.713 0.292 -0.000) 2.729 5.505 ( -0.463 -1.500 -0.000) 1.570 ======================= Grid point 87 (39/65) ======================= q-point: ( 0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( -0.853 -0.853 2.265) 2.567 1.015 ( 0.853 0.853 2.265) 2.567 1.063 ( -0.665 -0.665 5.800) 5.876 1.063 ( 0.665 0.665 5.800) 5.876 1.218 ( -2.939 -2.939 2.418) 4.809 1.218 ( 2.939 2.939 2.418) 4.809 1.658 ( -3.885 -3.885 -7.516) 9.310 1.658 ( 3.885 3.885 -7.516) 9.310 3.135 ( -9.972 -9.972 6.161) 15.390 3.135 ( 9.972 9.972 6.161) 15.390 3.566 ( -0.044 -0.044 -7.827) 7.827 3.566 ( 0.044 0.044 -7.827) 7.827 4.403 ( -3.267 -3.267 0.787) 4.687 4.403 ( 3.267 3.267 0.787) 4.687 4.454 ( -0.568 -0.568 -0.937) 1.234 4.454 ( 0.568 0.568 -0.937) 1.234 4.575 ( -0.982 -0.982 2.448) 2.815 4.575 ( 0.982 0.982 2.448) 2.815 5.217 ( -1.580 -1.580 -0.052) 2.236 5.217 ( 1.580 1.580 -0.052) 2.236 5.247 ( -0.039 -0.039 -0.467) 0.470 5.247 ( 0.039 0.039 -0.467) 0.470 5.530 ( -0.452 -0.452 0.352) 0.730 5.530 ( 0.452 0.452 0.352) 0.730 ======================= Grid point 92 (40/65) ======================= q-point: ( 0.12 -0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( -2.824 0.862 0.000) 2.953 1.035 ( -0.862 2.824 0.000) 2.953 1.067 ( -4.252 3.721 0.000) 5.650 1.067 ( -3.721 4.252 0.000) 5.650 1.330 ( -7.538 1.114 0.000) 7.620 1.330 ( -1.114 7.538 0.000) 7.620 1.689 ( -0.946 -5.500 -0.000) 5.580 1.689 ( 5.500 0.946 0.000) 5.580 3.121 ( -13.595 -7.694 -0.000) 15.621 3.121 ( 7.694 13.595 0.000) 15.621 3.450 ( 9.070 -9.111 0.000) 12.856 3.450 ( 9.111 -9.070 0.000) 12.856 4.388 ( -4.155 -4.383 -0.000) 6.039 4.388 ( 4.383 4.155 0.000) 6.039 4.451 ( -1.735 -1.923 0.000) 2.590 4.451 ( 1.923 1.735 0.000) 2.590 4.620 ( -2.636 2.316 0.000) 3.509 4.620 ( -2.316 2.636 0.000) 3.509 5.222 ( -2.512 -2.105 -0.000) 3.277 5.222 ( 2.105 2.512 0.000) 3.277 5.307 ( -2.499 2.066 0.000) 3.242 5.307 ( -2.066 2.499 0.000) 3.242 5.491 ( 1.092 -1.693 -0.000) 2.015 5.491 ( 1.693 -1.092 -0.000) 2.015 ======================= Grid point 96 (41/65) ======================= q-point: ( 0.12 0.62 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.971 ( -0.841 -4.142 4.521) 6.189 1.196 ( -1.613 1.700 -0.993) 2.545 1.244 ( -3.267 -0.608 -2.000) 3.879 1.322 ( -5.025 -3.899 3.106) 7.078 1.443 ( -0.880 -0.641 -0.351) 1.144 1.500 ( -1.603 -3.025 2.066) 3.998 1.672 ( -4.565 -2.428 -6.074) 7.977 1.761 ( -1.076 -4.297 -2.490) 5.081 2.687 ( 11.891 -12.689 13.744) 22.166 3.015 ( 2.003 18.774 -1.686) 18.956 3.213 ( 5.534 -6.087 -9.651) 12.681 3.634 ( -9.538 1.706 1.503) 9.805 4.178 ( 6.562 3.948 -1.377) 7.781 4.325 ( 2.142 3.452 1.422) 4.304 4.517 ( -1.979 -0.418 0.852) 2.194 4.567 ( -2.801 -1.769 0.079) 3.314 4.635 ( 1.197 1.070 0.395) 1.654 4.644 ( 0.902 1.303 0.177) 1.595 5.210 ( -0.707 -0.522 -0.319) 0.934 5.309 ( 0.261 0.278 0.482) 0.615 5.343 ( -2.080 -2.477 0.671) 3.304 5.399 ( 0.393 1.510 0.710) 1.715 5.443 ( -0.568 -0.725 -0.902) 1.289 5.483 ( -0.813 1.724 -0.257) 1.923 ======================= Grid point 100 (42/65) ======================= q-point: ( 0.12 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.975 ( -1.969 1.969 11.410) 11.745 1.020 ( 0.164 -0.164 3.942) 3.949 1.154 ( -0.699 0.699 -1.849) 2.097 1.315 ( 0.162 -0.162 2.597) 2.607 1.342 ( 0.130 -0.130 2.546) 2.553 1.541 ( 0.130 -0.130 -6.594) 6.597 1.632 ( 0.394 -0.394 -6.585) 6.609 1.659 ( 1.567 -1.567 -4.764) 5.255 2.693 ( 14.551 -14.551 14.913) 25.414 3.200 ( 6.838 -6.838 -10.941) 14.602 3.391 ( -7.880 7.880 0.255) 11.147 3.403 ( -7.656 7.656 -0.195) 10.829 4.380 ( 0.086 -0.086 0.862) 0.870 4.405 ( -0.124 0.124 -0.398) 0.435 4.435 ( -0.640 0.640 1.430) 1.692 4.473 ( -0.363 0.363 0.037) 0.515 4.658 ( 0.299 -0.299 0.532) 0.680 4.682 ( -0.051 0.051 0.095) 0.119 5.218 ( -0.133 0.133 0.817) 0.839 5.240 ( -0.085 0.085 -0.171) 0.209 5.323 ( -0.119 0.119 1.949) 1.956 5.406 ( 0.885 -0.885 -2.047) 2.399 5.437 ( -0.207 0.207 1.614) 1.641 5.514 ( -2.982 2.982 -1.565) 4.498 ======================= Grid point 103 (43/65) ======================= q-point: ( 0.12 0.38 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.748 ( -0.051 0.051 15.421) 15.421 0.819 ( 2.997 -2.997 11.171) 11.948 1.182 ( 0.019 -0.019 -1.591) 1.592 1.281 ( 0.915 -0.915 -2.356) 2.687 1.360 ( 0.809 -0.809 -2.629) 2.868 1.458 ( 4.419 -4.419 -2.489) 6.727 1.682 ( 6.178 -6.178 3.038) 9.250 1.714 ( 2.456 -2.456 -6.705) 7.551 1.746 ( 10.038 -10.038 9.811) 17.256 3.431 ( -1.783 1.783 -17.853) 18.030 3.691 ( -7.519 7.519 2.483) 10.919 3.696 ( -7.585 7.585 3.359) 11.240 4.294 ( 2.654 -2.654 3.362) 5.038 4.325 ( 3.344 -3.344 3.470) 5.865 4.461 ( -2.040 2.040 1.109) 3.091 4.499 ( -1.372 1.372 0.424) 1.986 4.628 ( 1.385 -1.385 1.622) 2.543 4.633 ( 0.236 -0.236 -1.066) 1.117 5.192 ( 0.554 -0.554 1.106) 1.355 5.197 ( 1.408 -1.408 1.703) 2.621 5.294 ( 0.518 -0.518 -0.584) 0.937 5.361 ( 2.992 -2.992 -2.294) 4.813 5.430 ( -1.399 1.399 2.708) 3.353 5.716 ( -4.871 4.871 -0.643) 6.918 ======================= Grid point 105 (44/65) ======================= q-point: ( 0.19 -0.19 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.964 ( -10.683 -0.000 -0.000) 10.683 0.972 ( -9.956 -0.000 -0.000) 9.956 1.248 ( 5.456 0.000 0.000) 5.456 1.288 ( 3.487 0.000 0.000) 3.487 1.552 ( -3.620 -0.000 -0.000) 3.620 1.642 ( -4.326 -0.000 -0.000) 4.326 1.784 ( -6.261 -0.000 -0.000) 6.261 1.823 ( 0.568 0.000 0.000) 0.568 1.948 ( -23.117 -0.000 -0.000) 23.117 3.289 ( 10.557 0.000 0.000) 10.557 3.336 ( 10.165 0.000 0.000) 10.165 3.805 ( 4.356 0.000 0.000) 4.356 4.081 ( 5.063 0.000 0.000) 5.063 4.254 ( -0.044 -0.000 -0.000) 0.044 4.460 ( -3.743 -0.000 -0.000) 3.743 4.520 ( -3.903 -0.000 -0.000) 3.903 4.599 ( 0.002 0.000 0.000) 0.002 4.610 ( -0.575 -0.000 -0.000) 0.575 5.236 ( -2.477 -0.000 -0.000) 2.477 5.279 ( 2.385 0.000 0.000) 2.385 5.304 ( -3.189 -0.000 -0.000) 3.189 5.356 ( -1.179 -0.000 -0.000) 1.179 5.438 ( 1.362 0.000 0.000) 1.362 5.633 ( 2.448 0.000 0.000) 2.448 ======================= Grid point 107 (45/65) ======================= q-point: ( 0.19 0.31 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( -2.194 0.000 15.326) 15.483 0.884 ( 11.239 0.000 12.579) 16.868 1.206 ( 2.010 0.000 -1.425) 2.464 1.239 ( 5.265 0.000 -0.903) 5.342 1.331 ( 6.214 0.000 4.230) 7.517 1.413 ( -0.175 -0.000 -4.829) 4.833 1.565 ( 7.649 0.000 13.658) 15.654 1.665 ( 2.303 0.000 -6.859) 7.235 1.706 ( 5.003 0.000 -6.887) 8.512 3.452 ( -2.554 -0.000 -19.198) 19.367 3.712 ( -14.300 -0.000 3.747) 14.783 3.863 ( -3.053 -0.000 4.789) 5.679 4.194 ( -0.873 -0.000 3.464) 3.572 4.327 ( 7.692 0.000 4.353) 8.838 4.473 ( -2.872 -0.000 0.196) 2.879 4.538 ( 1.822 0.000 -0.667) 1.940 4.597 ( -0.492 -0.000 1.807) 1.872 4.634 ( -1.443 -0.000 -0.940) 1.722 5.169 ( 0.941 0.000 1.709) 1.951 5.202 ( 3.267 0.000 1.550) 3.616 5.291 ( 0.927 0.000 -0.731) 1.180 5.322 ( 3.671 0.000 -1.876) 4.123 5.445 ( -2.092 -0.000 3.029) 3.681 5.770 ( -6.236 -0.000 -0.994) 6.315 ======================= Grid point 108 (46/65) ======================= q-point: ( 0.19 0.56 -0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( 4.980 0.000 4.862) 6.960 1.216 ( -2.835 -0.000 -4.505) 5.323 1.283 ( -1.077 -0.000 -3.581) 3.740 1.323 ( 1.270 0.000 -2.033) 2.397 1.484 ( 4.239 0.000 4.554) 6.222 1.541 ( 5.741 0.000 4.569) 7.338 1.728 ( 5.182 0.000 -3.048) 6.012 1.764 ( 4.762 0.000 -3.912) 6.163 2.549 ( 14.537 0.000 14.701) 20.675 2.997 ( -19.807 -0.000 -1.891) 19.897 3.155 ( 4.449 0.000 -11.224) 12.074 3.751 ( -4.699 -0.000 3.199) 5.684 4.091 ( -2.711 -0.000 -2.323) 3.570 4.302 ( -3.678 -0.000 1.268) 3.891 4.542 ( -0.794 -0.000 1.180) 1.422 4.608 ( 0.481 0.000 0.489) 0.686 4.615 ( -1.027 -0.000 0.092) 1.031 4.624 ( 0.920 0.000 0.148) 0.931 5.219 ( 0.772 0.000 -0.096) 0.778 5.302 ( -0.169 -0.000 -0.418) 0.451 5.364 ( 2.200 0.000 0.149) 2.205 5.394 ( -2.102 -0.000 1.660) 2.679 5.450 ( 1.921 0.000 -0.498) 1.984 5.495 ( -2.159 -0.000 -0.347) 2.187 ======================= Grid point 119 (47/65) ======================= q-point: ( 0.19 -0.69 0.19) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 136 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.029 ( 0.000 -0.696 -0.000) 0.696 1.096 ( -0.000 -0.589 0.000) 0.589 1.132 ( 0.000 -3.391 -0.000) 3.391 1.169 ( -0.000 -4.552 0.000) 4.552 1.268 ( 0.000 -1.900 0.000) 1.900 1.354 ( -0.000 0.473 0.000) 0.473 1.547 ( 0.000 -5.253 0.000) 5.253 1.608 ( 0.000 -5.211 0.000) 5.211 3.087 ( -0.000 9.885 -0.000) 9.885 3.222 ( 0.000 8.177 0.000) 8.177 3.425 ( 0.000 -3.206 -0.000) 3.206 3.473 ( -0.000 -0.315 0.000) 0.315 4.367 ( -0.000 2.788 0.000) 2.788 4.381 ( 0.000 3.505 0.000) 3.505 4.464 ( 0.000 -1.131 0.000) 1.131 4.491 ( 0.000 -3.737 0.000) 3.737 4.589 ( -0.000 -0.015 0.000) 0.015 4.625 ( 0.000 -0.567 0.000) 0.567 5.211 ( 0.000 -0.030 -0.000) 0.030 5.216 ( -0.000 -0.641 0.000) 0.641 5.261 ( 0.000 -2.384 0.000) 2.384 5.295 ( -0.000 -3.598 0.000) 3.598 5.501 ( 0.000 2.504 0.000) 2.504 5.529 ( 0.000 1.126 0.000) 1.126 ======================= Grid point 122 (48/65) ======================= q-point: ( 0.19 -0.19 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.081 ( -0.139 0.181 0.000) 0.228 1.126 ( -2.180 -2.165 -0.000) 3.072 1.181 ( 1.516 4.768 0.000) 5.003 1.278 ( 2.282 3.389 0.000) 4.085 1.556 ( -5.137 0.607 0.000) 5.173 1.567 ( -8.515 -2.685 -0.000) 8.929 1.653 ( -9.271 -3.484 -0.000) 9.904 1.819 ( -0.596 -2.400 -0.000) 2.473 2.512 ( 3.547 24.412 0.000) 24.668 3.162 ( 8.562 -9.688 -0.000) 12.929 3.215 ( 8.200 -9.394 -0.000) 12.469 3.671 ( -6.769 -3.144 -0.000) 7.464 4.096 ( 5.879 1.197 0.000) 5.999 4.293 ( 2.625 1.283 0.000) 2.922 4.516 ( -0.536 1.806 0.000) 1.884 4.580 ( -0.841 1.224 0.000) 1.485 4.603 ( -0.553 2.076 0.000) 2.148 4.612 ( -0.554 0.303 0.000) 0.631 5.217 ( -1.460 -0.666 -0.000) 1.604 5.298 ( 0.852 1.415 0.000) 1.652 5.346 ( -1.440 2.902 0.000) 3.240 5.396 ( -0.927 -0.713 -0.000) 1.170 5.401 ( 1.353 -0.139 -0.000) 1.360 5.542 ( -2.512 -3.168 -0.000) 4.044 ======================= Grid point 127 (49/65) ======================= q-point: ( 0.19 -0.19 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( -1.307 1.470 0.000) 1.967 1.073 ( -1.901 1.957 0.000) 2.729 1.202 ( -7.642 -1.591 -0.000) 7.806 1.249 ( -11.446 -2.565 -0.000) 11.730 1.337 ( -0.096 5.428 0.000) 5.429 1.464 ( -5.259 -1.244 -0.000) 5.404 1.566 ( 5.606 0.879 -0.000) 5.675 1.710 ( -1.155 -5.854 -0.000) 5.967 3.002 ( 4.436 16.101 0.000) 16.701 3.189 ( 11.083 -10.080 -0.000) 14.982 3.244 ( 10.803 -8.031 -0.000) 13.461 3.422 ( -11.198 -3.296 -0.000) 11.673 4.290 ( 5.626 4.895 0.000) 7.457 4.395 ( 2.938 2.695 0.000) 3.986 4.471 ( -3.395 -2.922 -0.000) 4.479 4.504 ( -3.174 -1.875 -0.000) 3.687 4.647 ( -0.535 2.657 0.000) 2.710 4.651 ( -0.395 2.177 0.000) 2.212 5.198 ( 0.276 0.910 0.000) 0.951 5.285 ( -3.335 -3.264 -0.000) 4.666 5.335 ( -0.703 2.269 0.000) 2.375 5.363 ( -2.559 1.748 0.000) 3.099 5.453 ( 1.603 0.451 0.000) 1.665 5.474 ( 0.467 -1.315 -0.000) 1.396 ======================= Grid point 134 (50/65) ======================= q-point: ( 0.19 0.56 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( 1.522 1.704 9.574) 9.842 1.148 ( -7.542 -6.627 6.477) 11.948 1.191 ( -3.142 -2.493 -1.203) 4.187 1.286 ( 0.390 -0.292 0.899) 1.023 1.369 ( -1.037 -5.074 1.716) 5.456 1.465 ( 5.322 -1.992 -4.219) 7.078 1.622 ( 0.377 -2.976 -6.544) 7.199 1.654 ( 0.088 -5.680 -6.541) 8.663 2.409 ( 12.813 -14.288 17.400) 25.906 3.086 ( 4.167 -4.082 -16.286) 17.299 3.419 ( -1.506 18.717 1.758) 18.860 3.689 ( -13.187 3.635 1.743) 13.789 4.274 ( 6.954 5.130 0.439) 8.653 4.401 ( 1.626 3.789 1.186) 4.290 4.482 ( -3.386 -3.314 0.334) 4.750 4.527 ( -3.437 -2.052 0.673) 4.059 4.634 ( 1.889 -0.881 0.275) 2.103 4.660 ( 1.977 -0.123 0.037) 1.981 5.208 ( 0.188 0.388 0.561) 0.708 5.277 ( -2.114 -2.800 0.552) 3.552 5.310 ( 1.010 -1.159 0.655) 1.671 5.383 ( 1.137 -3.140 -1.437) 3.636 5.448 ( -0.660 2.613 3.025) 4.051 5.572 ( -2.412 5.485 -2.365) 6.442 ======================= Grid point 139 (51/65) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 107 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( -1.179 -0.000 -0.000) 1.179 1.149 ( -6.717 -0.000 -0.000) 6.717 1.158 ( 3.088 0.000 0.000) 3.088 1.261 ( -1.223 -0.000 -0.000) 1.223 1.598 ( -0.396 -0.000 -0.000) 0.396 1.674 ( 1.124 0.000 0.000) 1.124 1.788 ( 3.000 0.000 0.000) 3.000 1.796 ( 2.503 0.000 0.000) 2.503 2.479 ( -26.204 -0.000 -0.000) 26.204 3.068 ( 11.546 0.000 0.000) 11.546 3.125 ( 10.766 0.000 0.000) 10.766 3.754 ( 0.562 0.000 0.000) 0.562 4.021 ( 0.421 0.000 0.000) 0.421 4.265 ( -1.438 -0.000 -0.000) 1.438 4.521 ( -2.453 -0.000 -0.000) 2.453 4.587 ( -2.475 -0.000 -0.000) 2.475 4.608 ( -0.802 -0.000 -0.000) 0.802 4.618 ( -0.244 -0.000 -0.000) 0.244 5.239 ( 1.527 0.000 0.000) 1.527 5.278 ( -1.689 -0.000 -0.000) 1.689 5.365 ( -3.002 -0.000 -0.000) 3.002 5.379 ( -1.132 -0.000 -0.000) 1.132 5.411 ( 1.268 0.000 0.000) 1.268 5.572 ( 3.676 0.000 0.000) 3.676 ======================= Grid point 141 (52/65) ======================= q-point: ( 0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.747 ( 0.000 0.000 14.843) 14.843 0.747 ( 0.000 0.000 14.843) 14.843 1.182 ( -0.000 -0.000 -1.277) 1.277 1.182 ( -0.000 -0.000 -1.277) 1.277 1.218 ( 0.000 0.000 20.823) 20.823 1.422 ( -0.000 -0.000 -6.355) 6.355 1.514 ( 0.000 0.000 3.807) 3.807 1.644 ( -0.000 -0.000 -8.721) 8.721 1.644 ( -0.000 -0.000 -8.721) 8.721 3.480 ( -0.000 -0.000 -20.266) 20.266 3.890 ( 0.000 0.000 4.815) 4.815 3.900 ( 0.000 0.000 5.505) 5.505 4.202 ( 0.000 0.000 4.945) 4.945 4.202 ( 0.000 0.000 4.945) 4.945 4.516 ( -0.000 -0.000 -0.877) 0.877 4.516 ( -0.000 -0.000 -0.877) 0.877 4.587 ( 0.000 0.000 1.671) 1.671 4.666 ( -0.000 -0.000 -2.721) 2.721 5.160 ( 0.000 0.000 2.246) 2.246 5.160 ( 0.000 0.000 2.246) 2.246 5.281 ( -0.000 -0.000 -0.679) 0.679 5.281 ( -0.000 -0.000 -0.679) 0.679 5.468 ( 0.000 0.000 3.301) 3.301 5.841 ( -0.000 -0.000 -1.973) 1.973 ======================= Grid point 142 (53/65) ======================= q-point: ( 0.25 0.50 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( 0.043 0.000 10.269) 10.269 1.227 ( 5.940 0.000 1.337) 6.089 1.235 ( 1.595 0.000 -3.681) 4.012 1.294 ( 1.173 0.000 -2.157) 2.455 1.369 ( 7.629 0.000 3.853) 8.547 1.418 ( 5.318 0.000 0.113) 5.320 1.613 ( 5.851 0.000 -4.012) 7.094 1.653 ( 5.984 0.000 -7.434) 9.543 2.260 ( 13.735 0.000 19.511) 23.860 3.044 ( 2.448 -0.000 -18.754) 18.913 3.437 ( -19.814 -0.000 2.541) 19.976 3.855 ( -5.444 -0.000 2.685) 6.070 4.171 ( -4.758 -0.000 0.258) 4.765 4.383 ( -4.070 -0.000 0.826) 4.154 4.524 ( 3.045 0.000 0.919) 3.180 4.584 ( 2.770 0.000 0.296) 2.785 4.597 ( 0.410 0.000 0.527) 0.668 4.628 ( 0.135 0.000 -0.278) 0.309 5.208 ( 0.291 0.000 0.732) 0.787 5.290 ( 1.239 0.000 -0.068) 1.241 5.309 ( 2.951 0.000 0.341) 2.970 5.368 ( 4.400 0.000 -0.756) 4.464 5.455 ( -3.497 -0.000 3.574) 5.001 5.598 ( -6.388 -0.000 -2.671) 6.924 ======================= Grid point 157 (54/65) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.051 ( -1.766 -1.766 -0.000) 2.497 1.051 ( 1.766 1.766 -0.000) 2.497 1.102 ( -0.627 -0.627 0.000) 0.886 1.102 ( 0.627 0.627 0.000) 0.886 1.319 ( -2.862 -2.862 0.000) 4.047 1.319 ( 2.862 2.862 -0.000) 4.047 1.520 ( -1.886 -1.886 0.000) 2.668 1.520 ( 1.886 1.886 0.000) 2.668 3.247 ( -3.670 -3.670 -0.000) 5.190 3.247 ( 3.670 3.670 -0.000) 5.190 3.434 ( -2.258 -2.258 0.000) 3.194 3.434 ( 2.258 2.258 0.000) 3.194 4.416 ( -1.320 -1.320 0.000) 1.866 4.416 ( 1.320 1.320 0.000) 1.866 4.440 ( -0.628 -0.628 0.000) 0.888 4.440 ( 0.628 0.628 0.000) 0.888 4.604 ( -0.860 -0.860 0.000) 1.217 4.604 ( 0.860 0.860 0.000) 1.217 5.217 ( -0.186 -0.186 -0.000) 0.263 5.217 ( 0.186 0.186 -0.000) 0.263 5.240 ( -0.831 -0.831 0.000) 1.175 5.240 ( 0.831 0.831 0.000) 1.175 5.534 ( -0.469 -0.469 0.000) 0.663 5.534 ( 0.469 0.469 0.000) 0.663 ======================= Grid point 162 (55/65) ======================= q-point: ( 0.25 -0.25 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( -0.571 0.181 0.000) 0.599 1.112 ( -1.771 0.822 0.000) 1.953 1.256 ( 1.252 1.572 0.000) 2.010 1.323 ( 2.455 0.932 0.000) 2.626 1.483 ( -10.353 -5.171 -0.000) 11.572 1.529 ( -3.258 -2.982 -0.000) 4.417 1.578 ( -5.650 -4.211 -0.000) 7.047 1.727 ( -0.179 -6.745 -0.000) 6.747 2.909 ( 5.797 4.741 0.000) 7.489 2.956 ( 10.367 -10.816 -0.000) 14.982 3.080 ( 4.170 6.779 0.000) 7.959 3.650 ( -10.623 1.136 0.000) 10.684 4.163 ( 6.935 5.109 0.000) 8.614 4.339 ( 2.306 3.248 0.000) 3.983 4.526 ( -2.273 -0.768 -0.000) 2.400 4.567 ( -2.890 -1.354 -0.000) 3.191 4.639 ( 1.142 1.235 0.000) 1.682 4.645 ( 0.858 1.555 0.000) 1.776 5.206 ( -0.842 -0.185 -0.000) 0.862 5.313 ( 1.006 -0.385 -0.000) 1.077 5.351 ( -1.416 -1.999 -0.000) 2.449 5.404 ( -1.475 1.483 0.000) 2.091 5.435 ( 0.229 2.803 0.000) 2.812 5.483 ( -1.095 -1.831 -0.000) 2.133 ======================= Grid point 166 (56/65) ======================= q-point: ( 0.25 0.75 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( -1.212 0.260 0.000) 1.239 1.093 ( -0.260 1.212 0.000) 1.239 1.236 ( -3.721 2.894 0.000) 4.714 1.236 ( -2.894 3.721 0.000) 4.714 1.417 ( -1.449 -2.104 -0.000) 2.555 1.417 ( 2.104 1.449 0.000) 2.555 1.575 ( 0.244 -6.422 -0.000) 6.427 1.575 ( 6.422 -0.244 0.000) 6.427 2.968 ( 11.617 -11.617 0.000) 16.429 2.968 ( 11.617 -11.617 0.000) 16.429 3.401 ( -16.422 0.998 0.000) 16.452 3.401 ( -0.998 16.422 0.000) 16.452 4.393 ( -5.068 -4.560 -0.000) 6.817 4.393 ( 4.560 5.068 0.000) 6.817 4.461 ( -3.340 -2.284 -0.000) 4.046 4.461 ( 2.284 3.340 0.000) 4.046 4.673 ( 0.118 -0.156 0.000) 0.196 4.673 ( 0.156 -0.118 0.000) 0.196 5.232 ( -2.320 -1.765 -0.000) 2.915 5.232 ( 1.765 2.320 0.000) 2.915 5.364 ( 0.006 -1.108 0.000) 1.108 5.364 ( 1.108 -0.006 0.000) 1.108 5.476 ( -1.743 1.694 0.000) 2.431 5.476 ( -1.694 1.743 0.000) 2.431 ======================= Grid point 174 (57/65) ======================= q-point: ( 0.25 0.50 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( 0.679 -0.679 6.462) 6.533 1.040 ( 0.200 -0.200 11.627) 11.630 1.156 ( 0.212 -0.212 -0.145) 0.333 1.258 ( 2.639 -2.639 0.331) 3.747 1.305 ( 1.173 -1.173 -1.744) 2.407 1.389 ( 5.026 -5.026 -4.248) 8.281 1.555 ( 2.868 -2.868 -7.091) 8.169 1.569 ( 3.051 -3.051 -7.088) 8.298 2.149 ( 10.849 -10.849 21.882) 26.725 3.034 ( 1.241 -1.241 -21.101) 21.174 3.758 ( -9.212 9.212 3.252) 13.428 3.766 ( -9.217 9.217 3.023) 13.380 4.352 ( 1.515 -1.515 2.280) 3.128 4.379 ( 1.952 -1.952 1.533) 3.158 4.474 ( -1.061 1.061 0.451) 1.567 4.497 ( -0.501 0.501 -0.394) 0.810 4.611 ( 1.149 -1.149 -0.760) 1.793 4.637 ( 1.961 -1.961 -0.695) 2.859 5.220 ( 0.137 -0.137 1.459) 1.471 5.233 ( 0.583 -0.583 1.523) 1.731 5.285 ( 1.122 -1.122 -0.139) 1.593 5.325 ( 2.485 -2.485 -1.455) 3.803 5.498 ( -2.116 2.116 4.079) 5.059 5.674 ( -4.168 4.168 -3.450) 6.829 ======================= Grid point 175 (58/65) ======================= q-point: ( 0.31 -0.31 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( -0.404 -0.000 -0.000) 0.404 1.133 ( -0.374 -0.000 -0.000) 0.374 1.235 ( -1.958 -0.000 -0.000) 1.958 1.288 ( -0.438 -0.000 -0.000) 0.438 1.565 ( 3.378 0.000 0.000) 3.378 1.600 ( 6.224 0.000 0.000) 6.224 1.671 ( 8.386 0.000 0.000) 8.386 1.714 ( 5.839 0.000 0.000) 5.839 2.831 ( 3.671 0.000 0.000) 3.671 2.840 ( 10.998 0.000 0.000) 10.998 3.051 ( -16.534 -0.000 -0.000) 16.534 3.785 ( -3.558 -0.000 -0.000) 3.558 4.065 ( -4.450 -0.000 -0.000) 4.450 4.314 ( -3.396 -0.000 -0.000) 3.396 4.554 ( -0.551 -0.000 -0.000) 0.551 4.609 ( 0.287 0.000 0.000) 0.287 4.621 ( -0.039 -0.000 -0.000) 0.039 4.623 ( -0.507 -0.000 -0.000) 0.507 5.219 ( 0.543 0.000 0.000) 0.543 5.296 ( -0.053 -0.000 -0.000) 0.053 5.364 ( 2.283 0.000 0.000) 2.283 5.419 ( -1.494 -0.000 -0.000) 1.494 5.435 ( -3.562 -0.000 -0.000) 3.562 5.497 ( 2.664 0.000 0.000) 2.664 ======================= Grid point 178 (59/65) ======================= q-point: ( 0.31 0.44 -0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( -1.928 0.000 10.066) 10.249 1.077 ( 8.047 0.000 5.397) 9.689 1.179 ( 2.721 0.000 -1.172) 2.962 1.213 ( 5.762 0.000 0.286) 5.770 1.290 ( 0.688 -0.000 -3.527) 3.593 1.331 ( 3.152 0.000 -2.768) 4.195 1.519 ( 3.267 0.000 -5.633) 6.512 1.541 ( 4.830 0.000 -7.649) 9.046 2.029 ( 8.792 0.000 25.107) 26.602 3.024 ( -0.091 -0.000 -22.964) 22.965 3.797 ( -15.901 -0.000 3.900) 16.372 3.955 ( -4.201 -0.000 3.814) 5.674 4.254 ( -3.112 -0.000 2.177) 3.798 4.401 ( 6.471 0.000 2.893) 7.088 4.468 ( -1.959 -0.000 -0.491) 2.020 4.527 ( 2.554 0.000 -0.265) 2.568 4.597 ( -0.282 -0.000 -1.410) 1.438 4.608 ( 1.509 0.000 -1.291) 1.986 5.207 ( -0.082 0.000 1.867) 1.869 5.241 ( 2.867 0.000 2.031) 3.513 5.275 ( 0.806 0.000 -0.800) 1.135 5.294 ( 2.693 0.000 -1.063) 2.896 5.521 ( -2.704 -0.000 4.491) 5.242 5.718 ( -5.037 -0.000 -4.015) 6.441 ======================= Grid point 201 (60/65) ======================= q-point: (-0.69 -0.31 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( 0.085 0.404 0.000) 0.413 1.128 ( -1.710 -0.452 -0.000) 1.769 1.244 ( 1.207 -1.211 -0.000) 1.710 1.329 ( 4.069 -0.218 -0.000) 4.075 1.370 ( -5.421 -6.033 -0.000) 8.111 1.454 ( -1.570 -5.716 -0.000) 5.928 1.498 ( 0.604 -2.516 -0.000) 2.588 1.575 ( 0.030 -7.456 -0.000) 7.456 2.748 ( 9.198 -9.574 -0.000) 13.277 2.757 ( 8.669 -9.846 -0.000) 13.119 3.440 ( -2.263 19.669 0.000) 19.799 3.709 ( -13.784 4.291 0.000) 14.437 4.278 ( 6.859 5.948 0.000) 9.079 4.413 ( 2.072 3.890 0.000) 4.407 4.485 ( -3.882 -3.430 -0.000) 5.181 4.532 ( -3.458 -2.190 -0.000) 4.093 4.644 ( 2.271 -0.746 -0.000) 2.391 4.653 ( 1.815 -0.942 -0.000) 2.045 5.215 ( 0.067 1.024 0.000) 1.026 5.279 ( -1.726 -2.312 -0.000) 2.885 5.322 ( 1.793 -1.177 -0.000) 2.144 5.366 ( 0.141 -3.675 -0.000) 3.678 5.510 ( -1.539 4.336 0.000) 4.601 5.517 ( -1.768 3.718 0.000) 4.117 ======================= Grid point 211 (61/65) ======================= q-point: ( 0.38 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 107 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.084 ( -0.057 -0.000 -0.000) 0.057 1.152 ( -0.991 -0.000 -0.000) 0.991 1.218 ( 3.900 0.000 0.000) 3.900 1.274 ( 1.300 0.000 0.000) 1.300 1.438 ( 9.647 0.000 0.000) 9.647 1.483 ( 9.715 0.000 0.000) 9.715 1.490 ( 3.463 0.000 0.000) 3.463 1.577 ( 7.221 0.000 0.000) 7.221 2.648 ( 7.873 0.000 0.000) 7.873 2.663 ( 8.290 0.000 0.000) 8.290 3.466 ( -20.734 -0.000 -0.000) 20.734 3.883 ( -5.839 -0.000 -0.000) 5.839 4.174 ( -5.854 -0.000 -0.000) 5.854 4.390 ( -3.919 -0.000 -0.000) 3.919 4.534 ( 2.768 0.000 0.000) 2.768 4.583 ( 2.288 0.000 0.000) 2.288 4.610 ( 1.112 0.000 0.000) 1.112 4.617 ( 1.229 0.000 0.000) 1.229 5.218 ( -0.445 -0.000 -0.000) 0.445 5.284 ( 1.051 0.000 0.000) 1.051 5.314 ( 2.518 0.000 0.000) 2.518 5.364 ( 4.829 0.000 0.000) 4.829 5.526 ( -5.164 -0.000 -0.000) 5.164 5.535 ( -4.433 -0.000 -0.000) 4.433 ======================= Grid point 215 (62/65) ======================= q-point: ( 0.38 0.38 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( 0.000 0.000 7.679) 7.679 0.981 ( 0.000 0.000 7.679) 7.679 1.151 ( -0.000 -0.000 -1.034) 1.034 1.151 ( -0.000 -0.000 -1.034) 1.034 1.284 ( -0.000 -0.000 -3.551) 3.551 1.300 ( -0.000 -0.000 -5.066) 5.066 1.487 ( -0.000 -0.000 -6.276) 6.276 1.487 ( -0.000 -0.000 -6.276) 6.276 1.938 ( 0.000 0.000 28.264) 28.264 3.028 ( -0.000 -0.000 -24.479) 24.479 3.994 ( 0.000 0.000 4.782) 4.782 4.007 ( 0.000 0.000 4.542) 4.542 4.286 ( 0.000 0.000 3.069) 3.069 4.286 ( 0.000 0.000 3.069) 3.069 4.498 ( -0.000 -0.000 -0.771) 0.771 4.498 ( -0.000 -0.000 -0.771) 0.771 4.585 ( -0.000 -0.000 -1.276) 1.276 4.603 ( -0.000 -0.000 -3.052) 3.052 5.208 ( 0.000 0.000 2.315) 2.315 5.208 ( 0.000 0.000 2.315) 2.315 5.267 ( -0.000 -0.000 -0.721) 0.721 5.267 ( -0.000 -0.000 -0.721) 0.721 5.550 ( 0.000 0.000 4.886) 4.886 5.772 ( -0.000 -0.000 -4.792) 4.792 ======================= Grid point 244 (63/65) ======================= q-point: ( 0.38 0.62 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( 0.303 -1.524 0.000) 1.554 1.088 ( 1.524 -0.303 0.000) 1.554 1.245 ( 0.625 -4.973 -0.000) 5.013 1.245 ( 4.973 -0.625 0.000) 5.013 1.321 ( 1.342 -5.474 0.000) 5.636 1.321 ( 5.474 -1.342 0.000) 5.636 1.468 ( 1.093 -3.110 -0.000) 3.296 1.468 ( 3.110 -1.093 -0.000) 3.296 2.595 ( 5.647 -5.652 0.000) 7.989 2.595 ( 5.652 -5.647 0.000) 7.989 3.797 ( -15.709 3.960 0.000) 16.200 3.797 ( -3.960 15.709 0.000) 16.200 4.384 ( -4.329 -6.545 -0.000) 7.847 4.384 ( 6.545 4.329 0.000) 7.847 4.486 ( -3.089 -2.106 -0.000) 3.738 4.486 ( 2.106 3.089 0.000) 3.738 4.615 ( 2.140 -2.251 0.000) 3.106 4.615 ( 2.251 -2.140 0.000) 3.106 5.242 ( -1.423 -1.102 -0.000) 1.800 5.242 ( 1.102 1.423 0.000) 1.800 5.298 ( 1.602 -2.434 -0.000) 2.914 5.298 ( 2.434 -1.602 -0.000) 2.914 5.589 ( -3.074 3.072 0.000) 4.346 5.589 ( -3.072 3.074 0.000) 4.346 ======================= Grid point 249 (64/65) ======================= q-point: ( 0.44 0.56 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( 1.811 0.000 0.000) 1.811 1.108 ( 5.839 0.000 0.000) 5.839 1.160 ( 0.030 0.000 0.000) 0.030 1.250 ( 8.107 0.000 0.000) 8.107 1.251 ( 0.853 0.000 0.000) 0.853 1.315 ( 6.579 0.000 0.000) 6.579 1.436 ( 1.949 0.000 0.000) 1.949 1.458 ( 4.242 0.000 0.000) 4.242 2.536 ( 3.446 0.000 0.000) 3.446 2.541 ( 3.905 0.000 0.000) 3.905 3.841 ( -16.475 -0.000 -0.000) 16.475 3.997 ( -5.035 -0.000 -0.000) 5.035 4.276 ( -3.948 -0.000 -0.000) 3.948 4.436 ( 7.000 0.000 0.000) 7.000 4.459 ( -2.768 -0.000 -0.000) 2.768 4.526 ( 3.017 0.000 0.000) 3.017 4.583 ( 1.355 0.000 0.000) 1.355 4.585 ( 1.610 0.000 0.000) 1.610 5.231 ( -0.715 -0.000 -0.000) 0.715 5.263 ( 0.864 0.000 0.000) 0.864 5.271 ( 1.641 0.000 0.000) 1.641 5.277 ( 3.503 0.000 0.000) 3.503 5.621 ( -3.788 -0.000 -0.000) 3.788 5.622 ( -3.626 -0.000 -0.000) 3.626 ======================= Grid point 287 (65/65) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.98e-04 5.98e-04 2.72e-04 2.72e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( 0.000 0.000 0.000) 0.000 1.040 ( 0.000 0.000 0.000) 0.000 1.161 ( 0.000 0.000 0.000) 0.000 1.161 ( 0.000 0.000 0.000) 0.000 1.243 ( -0.000 -0.000 -0.281) 0.281 1.243 ( 0.000 0.000 0.281) 0.281 1.416 ( 0.000 0.000 0.000) 0.000 1.416 ( 0.000 0.000 0.000) 0.000 2.504 ( -0.000 -0.000 -27.480) 27.480 2.504 ( 0.000 0.000 27.480) 27.480 4.053 ( -0.000 -0.000 -0.474) 0.474 4.053 ( 0.000 0.000 0.474) 0.474 4.317 ( 0.000 0.000 0.000) 0.000 4.317 ( 0.000 0.000 0.000) 0.000 4.490 ( 0.000 0.000 0.000) 0.000 4.490 ( 0.000 0.000 0.000) 0.000 4.566 ( -0.000 -0.000 -0.230) 0.230 4.566 ( 0.000 0.000 0.230) 0.230 5.240 ( 0.000 0.000 0.000) 0.000 5.240 ( 0.000 0.000 0.000) 0.000 5.254 ( 0.000 0.000 0.000) 0.000 5.254 ( 0.000 0.000 0.000) 0.000 5.661 ( -0.000 -0.000 -5.910) 5.910 5.661 ( 0.000 0.000 5.910) 5.910 =================== 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 3/12288 10.0 287.350 287.350 309.572 0.000 0.000 0.000 3/12288 20.0 137.238 137.238 141.023 0.000 0.000 0.000 3/12288 30.0 90.405 90.405 88.764 0.000 0.000 0.000 3/12288 40.0 62.676 62.676 60.152 0.000 0.000 0.000 3/12288 50.0 45.857 45.857 43.523 0.000 0.000 0.000 3/12288 60.0 35.510 35.510 33.489 0.000 0.000 0.000 3/12288 70.0 28.808 28.808 27.049 0.000 0.000 0.000 3/12288 80.0 24.210 24.210 22.656 0.000 0.000 0.000 3/12288 90.0 20.891 20.891 19.497 0.000 0.000 0.000 3/12288 100.0 18.393 18.393 17.127 0.000 0.000 0.000 3/12288 110.0 16.445 16.445 15.285 0.000 0.000 0.000 3/12288 120.0 14.885 14.885 13.813 0.000 0.000 0.000 3/12288 130.0 13.607 13.607 12.610 0.000 0.000 0.000 3/12288 140.0 12.538 12.538 11.606 0.000 0.000 0.000 3/12288 150.0 11.632 11.632 10.756 0.000 0.000 0.000 3/12288 160.0 10.853 10.853 10.026 0.000 0.000 0.000 3/12288 170.0 10.175 10.175 9.393 0.000 0.000 0.000 3/12288 180.0 9.580 9.580 8.837 0.000 0.000 0.000 3/12288 190.0 9.053 9.053 8.345 0.000 0.000 0.000 3/12288 200.0 8.582 8.582 7.907 0.000 0.000 0.000 3/12288 210.0 8.160 8.160 7.514 0.000 0.000 0.000 3/12288 220.0 7.778 7.778 7.159 0.000 0.000 0.000 3/12288 230.0 7.431 7.431 6.837 0.000 0.000 0.000 3/12288 240.0 7.115 7.115 6.544 0.000 0.000 0.000 3/12288 250.0 6.825 6.825 6.275 0.000 0.000 0.000 3/12288 260.0 6.559 6.559 6.028 0.000 0.000 0.000 3/12288 270.0 6.312 6.312 5.800 0.000 0.000 0.000 3/12288 280.0 6.084 6.084 5.588 0.000 0.000 0.000 3/12288 290.0 5.873 5.873 5.392 0.000 0.000 0.000 3/12288 300.0 5.675 5.675 5.210 0.000 0.000 0.000 3/12288 310.0 5.491 5.491 5.040 0.000 0.000 0.000 3/12288 320.0 5.319 5.319 4.880 0.000 0.000 0.000 3/12288 330.0 5.157 5.157 4.731 0.000 0.000 0.000 3/12288 340.0 5.005 5.005 4.590 0.000 0.000 0.000 3/12288 350.0 4.862 4.862 4.458 0.000 0.000 0.000 3/12288 360.0 4.726 4.726 4.334 0.000 0.000 0.000 3/12288 370.0 4.599 4.599 4.216 0.000 0.000 0.000 3/12288 380.0 4.478 4.478 4.104 0.000 0.000 0.000 3/12288 390.0 4.363 4.363 3.998 0.000 0.000 0.000 3/12288 400.0 4.254 4.254 3.898 0.000 0.000 0.000 3/12288 410.0 4.151 4.151 3.803 0.000 0.000 0.000 3/12288 420.0 4.052 4.052 3.712 0.000 0.000 0.000 3/12288 430.0 3.958 3.958 3.625 0.000 0.000 0.000 3/12288 440.0 3.868 3.868 3.543 0.000 0.000 0.000 3/12288 450.0 3.783 3.783 3.464 0.000 0.000 0.000 3/12288 460.0 3.701 3.701 3.389 0.000 0.000 0.000 3/12288 470.0 3.623 3.623 3.317 0.000 0.000 0.000 3/12288 480.0 3.547 3.547 3.247 0.000 0.000 0.000 3/12288 490.0 3.475 3.475 3.181 0.000 0.000 0.000 3/12288 500.0 3.406 3.406 3.118 0.000 0.000 0.000 3/12288 510.0 3.340 3.340 3.057 0.000 0.000 0.000 3/12288 520.0 3.276 3.276 2.998 0.000 0.000 0.000 3/12288 530.0 3.215 3.215 2.941 0.000 0.000 0.000 3/12288 540.0 3.155 3.155 2.887 0.000 0.000 0.000 3/12288 550.0 3.098 3.098 2.835 0.000 0.000 0.000 3/12288 560.0 3.043 3.043 2.784 0.000 0.000 0.000 3/12288 570.0 2.990 2.990 2.735 0.000 0.000 0.000 3/12288 580.0 2.939 2.939 2.688 0.000 0.000 0.000 3/12288 590.0 2.890 2.890 2.643 0.000 0.000 0.000 3/12288 600.0 2.842 2.842 2.599 0.000 0.000 0.000 3/12288 610.0 2.795 2.795 2.556 0.000 0.000 0.000 3/12288 620.0 2.751 2.751 2.515 0.000 0.000 0.000 3/12288 630.0 2.707 2.707 2.476 0.000 0.000 0.000 3/12288 640.0 2.665 2.665 2.437 0.000 0.000 0.000 3/12288 650.0 2.625 2.625 2.400 0.000 0.000 0.000 3/12288 660.0 2.585 2.585 2.363 0.000 0.000 0.000 3/12288 670.0 2.547 2.547 2.328 0.000 0.000 0.000 3/12288 680.0 2.510 2.510 2.294 0.000 0.000 0.000 3/12288 690.0 2.473 2.473 2.261 0.000 0.000 0.000 3/12288 700.0 2.438 2.438 2.229 0.000 0.000 0.000 3/12288 710.0 2.404 2.404 2.197 0.000 0.000 0.000 3/12288 720.0 2.371 2.371 2.167 0.000 0.000 0.000 3/12288 730.0 2.339 2.339 2.138 0.000 0.000 0.000 3/12288 740.0 2.307 2.307 2.109 0.000 0.000 0.000 3/12288 750.0 2.277 2.277 2.081 0.000 0.000 0.000 3/12288 760.0 2.247 2.247 2.053 0.000 0.000 0.000 3/12288 770.0 2.218 2.218 2.027 0.000 0.000 0.000 3/12288 780.0 2.190 2.190 2.001 0.000 0.000 0.000 3/12288 790.0 2.162 2.162 1.976 0.000 0.000 0.000 3/12288 800.0 2.136 2.136 1.951 0.000 0.000 0.000 3/12288 810.0 2.109 2.109 1.927 0.000 0.000 0.000 3/12288 820.0 2.084 2.084 1.904 0.000 0.000 0.000 3/12288 830.0 2.059 2.059 1.881 0.000 0.000 0.000 3/12288 840.0 2.035 2.035 1.859 0.000 0.000 0.000 3/12288 850.0 2.011 2.011 1.837 0.000 0.000 0.000 3/12288 860.0 1.988 1.988 1.816 0.000 0.000 0.000 3/12288 870.0 1.965 1.965 1.795 0.000 0.000 0.000 3/12288 880.0 1.943 1.943 1.775 0.000 0.000 0.000 3/12288 890.0 1.921 1.921 1.755 0.000 0.000 0.000 3/12288 900.0 1.900 1.900 1.735 0.000 0.000 0.000 3/12288 910.0 1.879 1.879 1.716 0.000 0.000 0.000 3/12288 920.0 1.859 1.859 1.698 0.000 0.000 0.000 3/12288 930.0 1.839 1.839 1.679 0.000 0.000 0.000 3/12288 940.0 1.820 1.820 1.662 0.000 0.000 0.000 3/12288 950.0 1.801 1.801 1.644 0.000 0.000 0.000 3/12288 960.0 1.782 1.782 1.627 0.000 0.000 0.000 3/12288 970.0 1.764 1.764 1.611 0.000 0.000 0.000 3/12288 980.0 1.746 1.746 1.594 0.000 0.000 0.000 3/12288 990.0 1.728 1.728 1.578 0.000 0.000 0.000 3/12288 1000.0 1.711 1.711 1.562 0.000 0.000 0.000 3/12288 Thermal conductivity related properties were written into "kappa-m4816.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:30:41]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|