----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:21:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) Number of symmetry operations in supercell: 432 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.394777651733209 0.000000000000000 0.000000000000000 b -2.197388825866605 3.805989090385078 0.000000000000000 c 0.000000000000000 0.000000000000000 10.012199109999999 Atomic positions (fractional): *1 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 2 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 *3 Cu 0.33333333333333 0.66666666666667 0.75000000000000 63.546 4 Cu 0.66666666666667 0.33333333333333 0.25000000000000 63.546 *5 Te 0.33333333333333 0.66666666666667 0.25000000000000 127.600 6 Te 0.66666666666667 0.33333333333333 0.75000000000000 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.394777651733209 0.000000000000000 0.000000000000000 b -2.197388825866605 3.805989090385078 0.000000000000000 c 0.000000000000000 0.000000000000000 10.012199109999999 Atomic positions (fractional): *1 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 1 2 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 2 *3 Cu 0.33333333333333 0.66666666666667 0.75000000000000 63.546 > 3 4 Cu 0.66666666666667 0.33333333333333 0.25000000000000 63.546 > 4 *5 Te 0.33333333333333 0.66666666666667 0.25000000000000 127.600 > 5 6 Te 0.66666666666667 0.33333333333333 0.75000000000000 127.600 > 6 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.184332955199627 0.000000000000000 0.000000000000000 b -6.592166477599815 11.417967271155234 0.000000000000000 c 0.000000000000000 0.000000000000000 20.024398219999998 Atomic positions (fractional): *1 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 1 2 K 0.33333333333333 0.00000000000000 0.00000000000000 39.098 > 1 3 K 0.66666666666667 0.00000000000000 0.00000000000000 39.098 > 1 4 K 0.00000000000000 0.33333333333333 0.00000000000000 39.098 > 1 5 K 0.33333333333333 0.33333333333333 0.00000000000000 39.098 > 1 6 K 0.66666666666667 0.33333333333333 0.00000000000000 39.098 > 1 7 K 0.00000000000000 0.66666666666667 0.00000000000000 39.098 > 1 8 K 0.33333333333333 0.66666666666667 0.00000000000000 39.098 > 1 9 K 0.66666666666667 0.66666666666667 0.00000000000000 39.098 > 1 10 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 1 11 K 0.33333333333333 0.00000000000000 0.50000000000000 39.098 > 1 12 K 0.66666666666667 0.00000000000000 0.50000000000000 39.098 > 1 13 K 0.00000000000000 0.33333333333333 0.50000000000000 39.098 > 1 14 K 0.33333333333333 0.33333333333333 0.50000000000000 39.098 > 1 15 K 0.66666666666667 0.33333333333333 0.50000000000000 39.098 > 1 16 K 0.00000000000000 0.66666666666667 0.50000000000000 39.098 > 1 17 K 0.33333333333333 0.66666666666667 0.50000000000000 39.098 > 1 18 K 0.66666666666667 0.66666666666667 0.50000000000000 39.098 > 1 19 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 2 20 K 0.33333333333333 0.00000000000000 0.25000000000000 39.098 > 2 21 K 0.66666666666667 0.00000000000000 0.25000000000000 39.098 > 2 22 K 0.00000000000000 0.33333333333333 0.25000000000000 39.098 > 2 23 K 0.33333333333333 0.33333333333333 0.25000000000000 39.098 > 2 24 K 0.66666666666667 0.33333333333333 0.25000000000000 39.098 > 2 25 K 0.00000000000000 0.66666666666667 0.25000000000000 39.098 > 2 26 K 0.33333333333333 0.66666666666667 0.25000000000000 39.098 > 2 27 K 0.66666666666667 0.66666666666667 0.25000000000000 39.098 > 2 28 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 2 29 K 0.33333333333333 0.00000000000000 0.75000000000000 39.098 > 2 30 K 0.66666666666667 0.00000000000000 0.75000000000000 39.098 > 2 31 K 0.00000000000000 0.33333333333333 0.75000000000000 39.098 > 2 32 K 0.33333333333333 0.33333333333333 0.75000000000000 39.098 > 2 33 K 0.66666666666667 0.33333333333333 0.75000000000000 39.098 > 2 34 K 0.00000000000000 0.66666666666667 0.75000000000000 39.098 > 2 35 K 0.33333333333333 0.66666666666667 0.75000000000000 39.098 > 2 36 K 0.66666666666667 0.66666666666667 0.75000000000000 39.098 > 2 *37 Cu 0.11111111111111 0.22222222222222 0.37500000000000 63.546 > 3 38 Cu 0.44444444444444 0.22222222222222 0.37500000000000 63.546 > 3 39 Cu 0.77777777777778 0.22222222222222 0.37500000000000 63.546 > 3 40 Cu 0.11111111111111 0.55555555555556 0.37500000000000 63.546 > 3 41 Cu 0.44444444444444 0.55555555555556 0.37500000000000 63.546 > 3 42 Cu 0.77777777777778 0.55555555555556 0.37500000000000 63.546 > 3 43 Cu 0.11111111111111 0.88888888888889 0.37500000000000 63.546 > 3 44 Cu 0.44444444444444 0.88888888888889 0.37500000000000 63.546 > 3 45 Cu 0.77777777777778 0.88888888888889 0.37500000000000 63.546 > 3 46 Cu 0.11111111111111 0.22222222222222 0.87500000000000 63.546 > 3 47 Cu 0.44444444444444 0.22222222222222 0.87500000000000 63.546 > 3 48 Cu 0.77777777777778 0.22222222222222 0.87500000000000 63.546 > 3 49 Cu 0.11111111111111 0.55555555555556 0.87500000000000 63.546 > 3 50 Cu 0.44444444444444 0.55555555555556 0.87500000000000 63.546 > 3 51 Cu 0.77777777777778 0.55555555555556 0.87500000000000 63.546 > 3 52 Cu 0.11111111111111 0.88888888888889 0.87500000000000 63.546 > 3 53 Cu 0.44444444444444 0.88888888888889 0.87500000000000 63.546 > 3 54 Cu 0.77777777777778 0.88888888888889 0.87500000000000 63.546 > 3 55 Cu 0.22222222222222 0.11111111111111 0.12500000000000 63.546 > 4 56 Cu 0.55555555555556 0.11111111111111 0.12500000000000 63.546 > 4 57 Cu 0.88888888888889 0.11111111111111 0.12500000000000 63.546 > 4 58 Cu 0.22222222222222 0.44444444444444 0.12500000000000 63.546 > 4 59 Cu 0.55555555555556 0.44444444444444 0.12500000000000 63.546 > 4 60 Cu 0.88888888888889 0.44444444444444 0.12500000000000 63.546 > 4 61 Cu 0.22222222222222 0.77777777777778 0.12500000000000 63.546 > 4 62 Cu 0.55555555555556 0.77777777777778 0.12500000000000 63.546 > 4 63 Cu 0.88888888888889 0.77777777777778 0.12500000000000 63.546 > 4 64 Cu 0.22222222222222 0.11111111111111 0.62500000000000 63.546 > 4 65 Cu 0.55555555555556 0.11111111111111 0.62500000000000 63.546 > 4 66 Cu 0.88888888888889 0.11111111111111 0.62500000000000 63.546 > 4 67 Cu 0.22222222222222 0.44444444444444 0.62500000000000 63.546 > 4 68 Cu 0.55555555555556 0.44444444444444 0.62500000000000 63.546 > 4 69 Cu 0.88888888888889 0.44444444444444 0.62500000000000 63.546 > 4 70 Cu 0.22222222222222 0.77777777777778 0.62500000000000 63.546 > 4 71 Cu 0.55555555555556 0.77777777777778 0.62500000000000 63.546 > 4 72 Cu 0.88888888888889 0.77777777777778 0.62500000000000 63.546 > 4 *73 Te 0.11111111111111 0.22222222222222 0.12500000000000 127.600 > 5 74 Te 0.44444444444444 0.22222222222222 0.12500000000000 127.600 > 5 75 Te 0.77777777777778 0.22222222222222 0.12500000000000 127.600 > 5 76 Te 0.11111111111111 0.55555555555556 0.12500000000000 127.600 > 5 77 Te 0.44444444444444 0.55555555555556 0.12500000000000 127.600 > 5 78 Te 0.77777777777778 0.55555555555556 0.12500000000000 127.600 > 5 79 Te 0.11111111111111 0.88888888888889 0.12500000000000 127.600 > 5 80 Te 0.44444444444444 0.88888888888889 0.12500000000000 127.600 > 5 81 Te 0.77777777777778 0.88888888888889 0.12500000000000 127.600 > 5 82 Te 0.11111111111111 0.22222222222222 0.62500000000000 127.600 > 5 83 Te 0.44444444444444 0.22222222222222 0.62500000000000 127.600 > 5 84 Te 0.77777777777778 0.22222222222222 0.62500000000000 127.600 > 5 85 Te 0.11111111111111 0.55555555555556 0.62500000000000 127.600 > 5 86 Te 0.44444444444444 0.55555555555556 0.62500000000000 127.600 > 5 87 Te 0.77777777777778 0.55555555555556 0.62500000000000 127.600 > 5 88 Te 0.11111111111111 0.88888888888889 0.62500000000000 127.600 > 5 89 Te 0.44444444444444 0.88888888888889 0.62500000000000 127.600 > 5 90 Te 0.77777777777778 0.88888888888889 0.62500000000000 127.600 > 5 91 Te 0.22222222222222 0.11111111111111 0.37500000000000 127.600 > 6 92 Te 0.55555555555556 0.11111111111111 0.37500000000000 127.600 > 6 93 Te 0.88888888888889 0.11111111111111 0.37500000000000 127.600 > 6 94 Te 0.22222222222222 0.44444444444444 0.37500000000000 127.600 > 6 95 Te 0.55555555555556 0.44444444444444 0.37500000000000 127.600 > 6 96 Te 0.88888888888889 0.44444444444444 0.37500000000000 127.600 > 6 97 Te 0.22222222222222 0.77777777777778 0.37500000000000 127.600 > 6 98 Te 0.55555555555556 0.77777777777778 0.37500000000000 127.600 > 6 99 Te 0.88888888888889 0.77777777777778 0.37500000000000 127.600 > 6 100 Te 0.22222222222222 0.11111111111111 0.87500000000000 127.600 > 6 101 Te 0.55555555555556 0.11111111111111 0.87500000000000 127.600 > 6 102 Te 0.88888888888889 0.11111111111111 0.87500000000000 127.600 > 6 103 Te 0.22222222222222 0.44444444444444 0.87500000000000 127.600 > 6 104 Te 0.55555555555556 0.44444444444444 0.87500000000000 127.600 > 6 105 Te 0.88888888888889 0.44444444444444 0.87500000000000 127.600 > 6 106 Te 0.22222222222222 0.77777777777778 0.87500000000000 127.600 > 6 107 Te 0.55555555555556 0.77777777777778 0.87500000000000 127.600 > 6 108 Te 0.88888888888889 0.77777777777778 0.87500000000000 127.600 > 6 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 22.3851724 -0.0000000 0.0000000 0.0000000 22.3851724 0.0000000 0.0000000 0.0000000 4.2501086 -------------------------- Born effective charges -------------------------- 1 K 1.2022147 -0.0000000 0.0000000 0.0000000 1.2022147 0.0000000 0.0000000 0.0000000 1.4426935 2 K 1.2022147 -0.0000000 0.0000000 0.0000000 1.2022147 0.0000000 0.0000000 0.0000000 1.4426935 3 Cu 2.1118057 0.0000000 0.0000000 0.0000000 2.1118057 0.0000000 0.0000000 0.0000000 -0.3169647 4 Cu 2.1118057 0.0000000 0.0000000 0.0000000 2.1118057 0.0000000 0.0000000 0.0000000 -0.3169647 5 Te -3.3140204 -0.0000000 0.0000000 0.0000000 -3.3140204 0.0000000 0.0000000 0.0000000 -1.1257288 6 Te -3.3140204 -0.0000000 0.0000000 0.0000000 -3.3140204 0.0000000 0.0000000 0.0000000 -1.1257288 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 175 Number of blocks in projector: 205 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 49 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 38 Use standard eigh solver. Tree of FC basis block matrices: - (175, 169), data: False |-- (38, 38), data: True |-- (49, 46), data: True |-- (88, 85), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.081 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.086 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 324/324 Permutation basis: 3366/3366 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 175 Number of blocks in projector: 205 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 49 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 38 Use standard eigh solver. Tree of FC basis block matrices: - (175, 169), data: False |-- (38, 38), data: True |-- (49, 46), data: True |-- (88, 85), 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 2026-01-07 22:21:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:21:53]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.394777651733209 0.000000000000000 0.000000000000000 b -2.197388825866605 3.805989090385078 0.000000000000000 c 0.000000000000000 0.000000000000000 10.012199109999999 Atomic positions (fractional): 1 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 2 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 3 Cu 0.33333333333333 0.66666666666667 0.75000000000000 63.546 4 Cu 0.66666666666667 0.33333333333333 0.25000000000000 63.546 5 Te 0.33333333333333 0.66666666666667 0.25000000000000 127.600 6 Te 0.66666666666667 0.33333333333333 0.75000000000000 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.184332955199627 0.000000000000000 0.000000000000000 b -6.592166477599815 11.417967271155234 0.000000000000000 c 0.000000000000000 0.000000000000000 20.024398219999998 Atomic positions (fractional): 1 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 1 2 K 0.33333333333333 0.00000000000000 0.00000000000000 39.098 > 1 3 K 0.66666666666667 0.00000000000000 0.00000000000000 39.098 > 1 4 K 0.00000000000000 0.33333333333333 0.00000000000000 39.098 > 1 5 K 0.33333333333333 0.33333333333333 0.00000000000000 39.098 > 1 6 K 0.66666666666667 0.33333333333333 0.00000000000000 39.098 > 1 7 K 0.00000000000000 0.66666666666667 0.00000000000000 39.098 > 1 8 K 0.33333333333333 0.66666666666667 0.00000000000000 39.098 > 1 9 K 0.66666666666667 0.66666666666667 0.00000000000000 39.098 > 1 10 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 1 11 K 0.33333333333333 0.00000000000000 0.50000000000000 39.098 > 1 12 K 0.66666666666667 0.00000000000000 0.50000000000000 39.098 > 1 13 K 0.00000000000000 0.33333333333333 0.50000000000000 39.098 > 1 14 K 0.33333333333333 0.33333333333333 0.50000000000000 39.098 > 1 15 K 0.66666666666667 0.33333333333333 0.50000000000000 39.098 > 1 16 K 0.00000000000000 0.66666666666667 0.50000000000000 39.098 > 1 17 K 0.33333333333333 0.66666666666667 0.50000000000000 39.098 > 1 18 K 0.66666666666667 0.66666666666667 0.50000000000000 39.098 > 1 19 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 19 20 K 0.33333333333333 0.00000000000000 0.25000000000000 39.098 > 19 21 K 0.66666666666667 0.00000000000000 0.25000000000000 39.098 > 19 22 K 0.00000000000000 0.33333333333333 0.25000000000000 39.098 > 19 23 K 0.33333333333333 0.33333333333333 0.25000000000000 39.098 > 19 24 K 0.66666666666667 0.33333333333333 0.25000000000000 39.098 > 19 25 K 0.00000000000000 0.66666666666667 0.25000000000000 39.098 > 19 26 K 0.33333333333333 0.66666666666667 0.25000000000000 39.098 > 19 27 K 0.66666666666667 0.66666666666667 0.25000000000000 39.098 > 19 28 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 19 29 K 0.33333333333333 0.00000000000000 0.75000000000000 39.098 > 19 30 K 0.66666666666667 0.00000000000000 0.75000000000000 39.098 > 19 31 K 0.00000000000000 0.33333333333333 0.75000000000000 39.098 > 19 32 K 0.33333333333333 0.33333333333333 0.75000000000000 39.098 > 19 33 K 0.66666666666667 0.33333333333333 0.75000000000000 39.098 > 19 34 K 0.00000000000000 0.66666666666667 0.75000000000000 39.098 > 19 35 K 0.33333333333333 0.66666666666667 0.75000000000000 39.098 > 19 36 K 0.66666666666667 0.66666666666667 0.75000000000000 39.098 > 19 37 Cu 0.11111111111111 0.22222222222222 0.37500000000000 63.546 > 37 38 Cu 0.44444444444444 0.22222222222222 0.37500000000000 63.546 > 37 39 Cu 0.77777777777778 0.22222222222222 0.37500000000000 63.546 > 37 40 Cu 0.11111111111111 0.55555555555556 0.37500000000000 63.546 > 37 41 Cu 0.44444444444444 0.55555555555556 0.37500000000000 63.546 > 37 42 Cu 0.77777777777778 0.55555555555556 0.37500000000000 63.546 > 37 43 Cu 0.11111111111111 0.88888888888889 0.37500000000000 63.546 > 37 44 Cu 0.44444444444444 0.88888888888889 0.37500000000000 63.546 > 37 45 Cu 0.77777777777778 0.88888888888889 0.37500000000000 63.546 > 37 46 Cu 0.11111111111111 0.22222222222222 0.87500000000000 63.546 > 37 47 Cu 0.44444444444444 0.22222222222222 0.87500000000000 63.546 > 37 48 Cu 0.77777777777778 0.22222222222222 0.87500000000000 63.546 > 37 49 Cu 0.11111111111111 0.55555555555556 0.87500000000000 63.546 > 37 50 Cu 0.44444444444444 0.55555555555556 0.87500000000000 63.546 > 37 51 Cu 0.77777777777778 0.55555555555556 0.87500000000000 63.546 > 37 52 Cu 0.11111111111111 0.88888888888889 0.87500000000000 63.546 > 37 53 Cu 0.44444444444444 0.88888888888889 0.87500000000000 63.546 > 37 54 Cu 0.77777777777778 0.88888888888889 0.87500000000000 63.546 > 37 55 Cu 0.22222222222222 0.11111111111111 0.12500000000000 63.546 > 55 56 Cu 0.55555555555556 0.11111111111111 0.12500000000000 63.546 > 55 57 Cu 0.88888888888889 0.11111111111111 0.12500000000000 63.546 > 55 58 Cu 0.22222222222222 0.44444444444444 0.12500000000000 63.546 > 55 59 Cu 0.55555555555556 0.44444444444444 0.12500000000000 63.546 > 55 60 Cu 0.88888888888889 0.44444444444444 0.12500000000000 63.546 > 55 61 Cu 0.22222222222222 0.77777777777778 0.12500000000000 63.546 > 55 62 Cu 0.55555555555556 0.77777777777778 0.12500000000000 63.546 > 55 63 Cu 0.88888888888889 0.77777777777778 0.12500000000000 63.546 > 55 64 Cu 0.22222222222222 0.11111111111111 0.62500000000000 63.546 > 55 65 Cu 0.55555555555556 0.11111111111111 0.62500000000000 63.546 > 55 66 Cu 0.88888888888889 0.11111111111111 0.62500000000000 63.546 > 55 67 Cu 0.22222222222222 0.44444444444444 0.62500000000000 63.546 > 55 68 Cu 0.55555555555556 0.44444444444444 0.62500000000000 63.546 > 55 69 Cu 0.88888888888889 0.44444444444444 0.62500000000000 63.546 > 55 70 Cu 0.22222222222222 0.77777777777778 0.62500000000000 63.546 > 55 71 Cu 0.55555555555556 0.77777777777778 0.62500000000000 63.546 > 55 72 Cu 0.88888888888889 0.77777777777778 0.62500000000000 63.546 > 55 73 Te 0.11111111111111 0.22222222222222 0.12500000000000 127.600 > 73 74 Te 0.44444444444444 0.22222222222222 0.12500000000000 127.600 > 73 75 Te 0.77777777777778 0.22222222222222 0.12500000000000 127.600 > 73 76 Te 0.11111111111111 0.55555555555556 0.12500000000000 127.600 > 73 77 Te 0.44444444444444 0.55555555555556 0.12500000000000 127.600 > 73 78 Te 0.77777777777778 0.55555555555556 0.12500000000000 127.600 > 73 79 Te 0.11111111111111 0.88888888888889 0.12500000000000 127.600 > 73 80 Te 0.44444444444444 0.88888888888889 0.12500000000000 127.600 > 73 81 Te 0.77777777777778 0.88888888888889 0.12500000000000 127.600 > 73 82 Te 0.11111111111111 0.22222222222222 0.62500000000000 127.600 > 73 83 Te 0.44444444444444 0.22222222222222 0.62500000000000 127.600 > 73 84 Te 0.77777777777778 0.22222222222222 0.62500000000000 127.600 > 73 85 Te 0.11111111111111 0.55555555555556 0.62500000000000 127.600 > 73 86 Te 0.44444444444444 0.55555555555556 0.62500000000000 127.600 > 73 87 Te 0.77777777777778 0.55555555555556 0.62500000000000 127.600 > 73 88 Te 0.11111111111111 0.88888888888889 0.62500000000000 127.600 > 73 89 Te 0.44444444444444 0.88888888888889 0.62500000000000 127.600 > 73 90 Te 0.77777777777778 0.88888888888889 0.62500000000000 127.600 > 73 91 Te 0.22222222222222 0.11111111111111 0.37500000000000 127.600 > 91 92 Te 0.55555555555556 0.11111111111111 0.37500000000000 127.600 > 91 93 Te 0.88888888888889 0.11111111111111 0.37500000000000 127.600 > 91 94 Te 0.22222222222222 0.44444444444444 0.37500000000000 127.600 > 91 95 Te 0.55555555555556 0.44444444444444 0.37500000000000 127.600 > 91 96 Te 0.88888888888889 0.44444444444444 0.37500000000000 127.600 > 91 97 Te 0.22222222222222 0.77777777777778 0.37500000000000 127.600 > 91 98 Te 0.55555555555556 0.77777777777778 0.37500000000000 127.600 > 91 99 Te 0.88888888888889 0.77777777777778 0.37500000000000 127.600 > 91 100 Te 0.22222222222222 0.11111111111111 0.87500000000000 127.600 > 91 101 Te 0.55555555555556 0.11111111111111 0.87500000000000 127.600 > 91 102 Te 0.88888888888889 0.11111111111111 0.87500000000000 127.600 > 91 103 Te 0.22222222222222 0.44444444444444 0.87500000000000 127.600 > 91 104 Te 0.55555555555556 0.44444444444444 0.87500000000000 127.600 > 91 105 Te 0.88888888888889 0.44444444444444 0.87500000000000 127.600 > 91 106 Te 0.22222222222222 0.77777777777778 0.87500000000000 127.600 > 91 107 Te 0.55555555555556 0.77777777777778 0.87500000000000 127.600 > 91 108 Te 0.88888888888889 0.77777777777778 0.87500000000000 127.600 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 22.3851724 -0.0000000 0.0000000 0.0000000 22.3851724 0.0000000 0.0000000 0.0000000 4.2501086 -------------------------- Born effective charges -------------------------- 1 K 1.2022147 -0.0000000 0.0000000 0.0000000 1.2022147 0.0000000 0.0000000 0.0000000 1.4426935 2 K 1.2022147 -0.0000000 0.0000000 0.0000000 1.2022147 0.0000000 0.0000000 0.0000000 1.4426935 3 Cu 2.1118057 0.0000000 0.0000000 0.0000000 2.1118057 0.0000000 0.0000000 0.0000000 -0.3169647 4 Cu 2.1118057 0.0000000 0.0000000 0.0000000 2.1118057 0.0000000 0.0000000 0.0000000 -0.3169647 5 Te -3.3140204 -0.0000000 0.0000000 0.0000000 -3.3140204 0.0000000 0.0000000 0.0000000 -1.1257288 6 Te -3.3140204 -0.0000000 0.0000000 0.0000000 -3.3140204 0.0000000 0.0000000 0.0000000 -1.1257288 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xyx) -0.00000000 (xyx) -0.00000000 (xxy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:21:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:21:58]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.394777651733209 0.000000000000000 0.000000000000000 b -2.197388825866605 3.805989090385078 0.000000000000000 c 0.000000000000000 0.000000000000000 10.012199109999999 Atomic positions (fractional): 1 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 2 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 3 Cu 0.33333333333333 0.66666666666667 0.75000000000000 63.546 4 Cu 0.66666666666667 0.33333333333333 0.25000000000000 63.546 5 Te 0.33333333333333 0.66666666666667 0.25000000000000 127.600 6 Te 0.66666666666667 0.33333333333333 0.75000000000000 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.184332955199627 0.000000000000000 0.000000000000000 b -6.592166477599815 11.417967271155234 0.000000000000000 c 0.000000000000000 0.000000000000000 20.024398219999998 Atomic positions (fractional): 1 K 0.00000000000000 0.00000000000000 0.00000000000000 39.098 > 1 2 K 0.33333333333333 0.00000000000000 0.00000000000000 39.098 > 1 3 K 0.66666666666667 0.00000000000000 0.00000000000000 39.098 > 1 4 K 0.00000000000000 0.33333333333333 0.00000000000000 39.098 > 1 5 K 0.33333333333333 0.33333333333333 0.00000000000000 39.098 > 1 6 K 0.66666666666667 0.33333333333333 0.00000000000000 39.098 > 1 7 K 0.00000000000000 0.66666666666667 0.00000000000000 39.098 > 1 8 K 0.33333333333333 0.66666666666667 0.00000000000000 39.098 > 1 9 K 0.66666666666667 0.66666666666667 0.00000000000000 39.098 > 1 10 K 0.00000000000000 0.00000000000000 0.50000000000000 39.098 > 1 11 K 0.33333333333333 0.00000000000000 0.50000000000000 39.098 > 1 12 K 0.66666666666667 0.00000000000000 0.50000000000000 39.098 > 1 13 K 0.00000000000000 0.33333333333333 0.50000000000000 39.098 > 1 14 K 0.33333333333333 0.33333333333333 0.50000000000000 39.098 > 1 15 K 0.66666666666667 0.33333333333333 0.50000000000000 39.098 > 1 16 K 0.00000000000000 0.66666666666667 0.50000000000000 39.098 > 1 17 K 0.33333333333333 0.66666666666667 0.50000000000000 39.098 > 1 18 K 0.66666666666667 0.66666666666667 0.50000000000000 39.098 > 1 19 K 0.00000000000000 0.00000000000000 0.25000000000000 39.098 > 19 20 K 0.33333333333333 0.00000000000000 0.25000000000000 39.098 > 19 21 K 0.66666666666667 0.00000000000000 0.25000000000000 39.098 > 19 22 K 0.00000000000000 0.33333333333333 0.25000000000000 39.098 > 19 23 K 0.33333333333333 0.33333333333333 0.25000000000000 39.098 > 19 24 K 0.66666666666667 0.33333333333333 0.25000000000000 39.098 > 19 25 K 0.00000000000000 0.66666666666667 0.25000000000000 39.098 > 19 26 K 0.33333333333333 0.66666666666667 0.25000000000000 39.098 > 19 27 K 0.66666666666667 0.66666666666667 0.25000000000000 39.098 > 19 28 K 0.00000000000000 0.00000000000000 0.75000000000000 39.098 > 19 29 K 0.33333333333333 0.00000000000000 0.75000000000000 39.098 > 19 30 K 0.66666666666667 0.00000000000000 0.75000000000000 39.098 > 19 31 K 0.00000000000000 0.33333333333333 0.75000000000000 39.098 > 19 32 K 0.33333333333333 0.33333333333333 0.75000000000000 39.098 > 19 33 K 0.66666666666667 0.33333333333333 0.75000000000000 39.098 > 19 34 K 0.00000000000000 0.66666666666667 0.75000000000000 39.098 > 19 35 K 0.33333333333333 0.66666666666667 0.75000000000000 39.098 > 19 36 K 0.66666666666667 0.66666666666667 0.75000000000000 39.098 > 19 37 Cu 0.11111111111111 0.22222222222222 0.37500000000000 63.546 > 37 38 Cu 0.44444444444444 0.22222222222222 0.37500000000000 63.546 > 37 39 Cu 0.77777777777778 0.22222222222222 0.37500000000000 63.546 > 37 40 Cu 0.11111111111111 0.55555555555556 0.37500000000000 63.546 > 37 41 Cu 0.44444444444444 0.55555555555556 0.37500000000000 63.546 > 37 42 Cu 0.77777777777778 0.55555555555556 0.37500000000000 63.546 > 37 43 Cu 0.11111111111111 0.88888888888889 0.37500000000000 63.546 > 37 44 Cu 0.44444444444444 0.88888888888889 0.37500000000000 63.546 > 37 45 Cu 0.77777777777778 0.88888888888889 0.37500000000000 63.546 > 37 46 Cu 0.11111111111111 0.22222222222222 0.87500000000000 63.546 > 37 47 Cu 0.44444444444444 0.22222222222222 0.87500000000000 63.546 > 37 48 Cu 0.77777777777778 0.22222222222222 0.87500000000000 63.546 > 37 49 Cu 0.11111111111111 0.55555555555556 0.87500000000000 63.546 > 37 50 Cu 0.44444444444444 0.55555555555556 0.87500000000000 63.546 > 37 51 Cu 0.77777777777778 0.55555555555556 0.87500000000000 63.546 > 37 52 Cu 0.11111111111111 0.88888888888889 0.87500000000000 63.546 > 37 53 Cu 0.44444444444444 0.88888888888889 0.87500000000000 63.546 > 37 54 Cu 0.77777777777778 0.88888888888889 0.87500000000000 63.546 > 37 55 Cu 0.22222222222222 0.11111111111111 0.12500000000000 63.546 > 55 56 Cu 0.55555555555556 0.11111111111111 0.12500000000000 63.546 > 55 57 Cu 0.88888888888889 0.11111111111111 0.12500000000000 63.546 > 55 58 Cu 0.22222222222222 0.44444444444444 0.12500000000000 63.546 > 55 59 Cu 0.55555555555556 0.44444444444444 0.12500000000000 63.546 > 55 60 Cu 0.88888888888889 0.44444444444444 0.12500000000000 63.546 > 55 61 Cu 0.22222222222222 0.77777777777778 0.12500000000000 63.546 > 55 62 Cu 0.55555555555556 0.77777777777778 0.12500000000000 63.546 > 55 63 Cu 0.88888888888889 0.77777777777778 0.12500000000000 63.546 > 55 64 Cu 0.22222222222222 0.11111111111111 0.62500000000000 63.546 > 55 65 Cu 0.55555555555556 0.11111111111111 0.62500000000000 63.546 > 55 66 Cu 0.88888888888889 0.11111111111111 0.62500000000000 63.546 > 55 67 Cu 0.22222222222222 0.44444444444444 0.62500000000000 63.546 > 55 68 Cu 0.55555555555556 0.44444444444444 0.62500000000000 63.546 > 55 69 Cu 0.88888888888889 0.44444444444444 0.62500000000000 63.546 > 55 70 Cu 0.22222222222222 0.77777777777778 0.62500000000000 63.546 > 55 71 Cu 0.55555555555556 0.77777777777778 0.62500000000000 63.546 > 55 72 Cu 0.88888888888889 0.77777777777778 0.62500000000000 63.546 > 55 73 Te 0.11111111111111 0.22222222222222 0.12500000000000 127.600 > 73 74 Te 0.44444444444444 0.22222222222222 0.12500000000000 127.600 > 73 75 Te 0.77777777777778 0.22222222222222 0.12500000000000 127.600 > 73 76 Te 0.11111111111111 0.55555555555556 0.12500000000000 127.600 > 73 77 Te 0.44444444444444 0.55555555555556 0.12500000000000 127.600 > 73 78 Te 0.77777777777778 0.55555555555556 0.12500000000000 127.600 > 73 79 Te 0.11111111111111 0.88888888888889 0.12500000000000 127.600 > 73 80 Te 0.44444444444444 0.88888888888889 0.12500000000000 127.600 > 73 81 Te 0.77777777777778 0.88888888888889 0.12500000000000 127.600 > 73 82 Te 0.11111111111111 0.22222222222222 0.62500000000000 127.600 > 73 83 Te 0.44444444444444 0.22222222222222 0.62500000000000 127.600 > 73 84 Te 0.77777777777778 0.22222222222222 0.62500000000000 127.600 > 73 85 Te 0.11111111111111 0.55555555555556 0.62500000000000 127.600 > 73 86 Te 0.44444444444444 0.55555555555556 0.62500000000000 127.600 > 73 87 Te 0.77777777777778 0.55555555555556 0.62500000000000 127.600 > 73 88 Te 0.11111111111111 0.88888888888889 0.62500000000000 127.600 > 73 89 Te 0.44444444444444 0.88888888888889 0.62500000000000 127.600 > 73 90 Te 0.77777777777778 0.88888888888889 0.62500000000000 127.600 > 73 91 Te 0.22222222222222 0.11111111111111 0.37500000000000 127.600 > 91 92 Te 0.55555555555556 0.11111111111111 0.37500000000000 127.600 > 91 93 Te 0.88888888888889 0.11111111111111 0.37500000000000 127.600 > 91 94 Te 0.22222222222222 0.44444444444444 0.37500000000000 127.600 > 91 95 Te 0.55555555555556 0.44444444444444 0.37500000000000 127.600 > 91 96 Te 0.88888888888889 0.44444444444444 0.37500000000000 127.600 > 91 97 Te 0.22222222222222 0.77777777777778 0.37500000000000 127.600 > 91 98 Te 0.55555555555556 0.77777777777778 0.37500000000000 127.600 > 91 99 Te 0.88888888888889 0.77777777777778 0.37500000000000 127.600 > 91 100 Te 0.22222222222222 0.11111111111111 0.87500000000000 127.600 > 91 101 Te 0.55555555555556 0.11111111111111 0.87500000000000 127.600 > 91 102 Te 0.88888888888889 0.11111111111111 0.87500000000000 127.600 > 91 103 Te 0.22222222222222 0.44444444444444 0.87500000000000 127.600 > 91 104 Te 0.55555555555556 0.44444444444444 0.87500000000000 127.600 > 91 105 Te 0.88888888888889 0.44444444444444 0.87500000000000 127.600 > 91 106 Te 0.22222222222222 0.77777777777778 0.87500000000000 127.600 > 91 107 Te 0.55555555555556 0.77777777777778 0.87500000000000 127.600 > 91 108 Te 0.88888888888889 0.77777777777778 0.87500000000000 127.600 > 91 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 22.3851724 -0.0000000 0.0000000 0.0000000 22.3851724 0.0000000 0.0000000 0.0000000 4.2501086 -------------------------- Born effective charges -------------------------- 1 K 1.2022147 -0.0000000 0.0000000 0.0000000 1.2022147 0.0000000 0.0000000 0.0000000 1.4426935 2 K 1.2022147 -0.0000000 0.0000000 0.0000000 1.2022147 0.0000000 0.0000000 0.0000000 1.4426935 3 Cu 2.1118057 0.0000000 0.0000000 0.0000000 2.1118057 0.0000000 0.0000000 0.0000000 -0.3169647 4 Cu 2.1118057 0.0000000 0.0000000 0.0000000 2.1118057 0.0000000 0.0000000 0.0000000 -0.3169647 5 Te -3.3140204 -0.0000000 0.0000000 0.0000000 -3.3140204 0.0000000 0.0000000 0.0000000 -1.1257288 6 Te -3.3140204 -0.0000000 0.0000000 0.0000000 -3.3140204 0.0000000 0.0000000 0.0000000 -1.1257288 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xyx) -0.00000000 (xyx) -0.00000000 (xxy) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 13 13 5 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.75, Number of G-points: 309, Lambda: 0.32 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/63) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 63 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 1.237 ( 0.000 0.000 0.000) 0.000 1.237 ( 0.000 0.000 0.000) 0.000 1.923 ( 0.000 0.000 0.000) 0.000 2.657 ( 0.000 0.000 0.000) 0.000 2.708 ( 0.000 0.000 0.000) 0.000 2.708 ( 0.000 0.000 0.000) 0.000 2.775 ( 0.000 0.000 0.000) 0.000 2.961 ( 0.000 0.000 0.000) 0.000 2.961 ( 0.000 0.000 0.000) 0.000 3.951 ( 0.000 0.000 0.000) 0.000 4.611 ( 0.000 0.000 0.000) 0.000 5.665 ( 0.000 0.000 0.000) 0.000 5.665 ( 0.000 0.000 0.000) 0.000 5.670 ( 0.000 0.000 0.000) 0.000 5.670 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/63) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.204 ( 11.423 6.595 0.000) 13.190 0.410 ( 17.303 9.990 0.000) 19.980 0.900 ( 37.969 21.921 0.000) 43.843 1.282 ( 3.766 2.174 0.000) 4.348 1.488 ( 18.726 10.812 0.000) 21.623 1.835 ( -6.439 -3.718 0.000) 7.435 2.670 ( 1.005 0.580 0.000) 1.160 2.716 ( 0.734 0.424 0.000) 0.848 2.764 ( 1.962 1.133 0.000) 2.266 2.815 ( 5.772 3.332 0.000) 6.665 2.961 ( -0.076 -0.044 0.000) 0.088 3.131 ( 3.238 1.869 0.000) 3.739 3.924 ( -2.206 -1.274 0.000) 2.547 4.341 ( -16.868 -9.739 0.000) 19.478 5.665 ( 0.180 0.104 0.000) 0.208 5.679 ( 0.627 0.362 0.000) 0.724 5.777 ( 5.273 3.044 0.000) 6.089 5.971 ( -1.543 -0.891 0.000) 1.782 ======================= Grid point 2 (3/63) ======================= q-point: ( 0.15 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.536 ( 16.442 9.493 0.000) 18.986 0.801 ( 16.013 9.245 0.000) 18.490 1.401 ( 6.040 3.487 0.000) 6.974 1.679 ( -6.109 -3.527 0.000) 7.054 1.757 ( 35.104 20.267 0.000) 40.535 1.986 ( 22.473 12.975 0.000) 25.949 2.698 ( 1.339 0.773 0.000) 1.546 2.742 ( 1.469 0.848 0.000) 1.696 2.795 ( 1.217 0.703 0.000) 1.406 2.957 ( -0.325 -0.188 0.000) 0.375 3.013 ( 9.823 5.671 0.000) 11.342 3.230 ( 4.925 2.844 0.000) 5.687 3.858 ( -3.231 -1.865 0.000) 3.731 4.030 ( -8.203 -4.736 0.000) 9.472 5.674 ( 0.597 0.345 0.000) 0.690 5.697 ( 0.881 0.508 0.000) 1.017 5.825 ( -1.355 -0.782 0.000) 1.565 5.914 ( -3.347 -1.933 0.000) 3.865 ======================= Grid point 3 (4/63) ======================= q-point: ( 0.23 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( 16.751 9.671 0.000) 19.342 1.151 ( 13.827 7.983 0.000) 15.966 1.550 ( 6.468 3.734 0.000) 7.469 1.572 ( -2.830 -1.634 0.000) 3.268 2.443 ( 21.271 12.281 0.000) 24.562 2.582 ( 30.402 17.552 0.000) 35.105 2.725 ( 0.835 0.482 0.000) 0.964 2.784 ( 2.047 1.182 0.000) 2.364 2.819 ( 0.706 0.408 0.000) 0.815 2.944 ( -0.758 -0.437 0.000) 0.875 3.245 ( 9.668 5.582 0.000) 11.164 3.348 ( 4.894 2.825 0.000) 5.651 3.783 ( -3.003 -1.734 0.000) 3.468 3.956 ( 1.102 0.636 0.000) 1.273 5.692 ( 0.836 0.483 0.000) 0.965 5.719 ( 1.050 0.606 0.000) 1.213 5.731 ( -6.126 -3.537 0.000) 7.073 5.809 ( -5.853 -3.379 0.000) 6.758 ======================= Grid point 4 (5/63) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.274 ( 11.118 6.419 0.000) 12.838 1.440 ( 10.783 6.225 0.000) 12.451 1.558 ( 2.303 1.330 0.000) 2.659 1.691 ( 5.455 3.149 0.000) 6.299 2.734 ( -0.158 -0.091 0.000) 0.182 2.824 ( -0.329 -0.190 0.000) 0.380 2.834 ( 2.190 1.264 0.000) 2.529 2.869 ( 15.795 9.120 0.000) 18.239 2.921 ( -1.157 -0.668 0.000) 1.336 3.264 ( 26.721 15.427 0.000) 30.855 3.451 ( 7.817 4.513 0.000) 9.027 3.453 ( 4.333 2.502 0.000) 5.004 3.723 ( -2.064 -1.191 0.000) 2.383 4.040 ( 5.306 3.063 0.000) 6.127 5.558 ( -8.379 -4.837 0.000) 9.675 5.641 ( -8.337 -4.814 0.000) 9.627 5.711 ( 0.814 0.470 0.000) 0.940 5.745 ( 1.092 0.630 0.000) 1.261 ======================= Grid point 5 (6/63) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( 2.187 1.263 0.000) 2.525 1.648 ( 6.970 4.024 0.000) 8.048 1.693 ( 7.451 4.302 0.000) 8.604 1.797 ( 3.531 2.039 0.000) 4.078 2.719 ( -1.004 -0.580 0.000) 1.159 2.808 ( -0.793 -0.458 0.000) 0.916 2.881 ( 1.699 0.981 0.000) 1.962 2.893 ( -1.154 -0.666 0.000) 1.332 3.174 ( 10.028 5.790 0.000) 11.579 3.520 ( 2.907 1.678 0.000) 3.357 3.602 ( 4.962 2.865 0.000) 5.729 3.688 ( -0.992 -0.573 0.000) 1.146 3.836 ( 20.094 11.601 0.000) 23.202 4.181 ( 6.671 3.851 0.000) 7.703 5.350 ( -9.382 -5.416 0.000) 10.833 5.437 ( -8.472 -4.891 0.000) 9.782 5.728 ( 0.588 0.340 0.000) 0.679 5.768 ( 0.854 0.493 0.000) 0.986 ======================= Grid point 6 (7/63) ======================= q-point: ( 0.46 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( 0.386 0.223 0.000) 0.446 1.759 ( 2.460 1.421 0.000) 2.841 1.826 ( 3.187 1.840 0.000) 3.680 1.853 ( 1.185 0.684 0.000) 1.369 2.696 ( -0.694 -0.401 0.000) 0.802 2.794 ( -0.348 -0.201 0.000) 0.402 2.873 ( -0.502 -0.290 0.000) 0.580 2.909 ( 0.642 0.371 0.000) 0.741 3.326 ( 3.059 1.766 0.000) 3.532 3.574 ( 1.501 0.867 0.000) 1.733 3.665 ( 0.176 0.102 0.000) 0.203 3.688 ( 1.247 0.720 0.000) 1.440 4.143 ( 5.417 3.127 0.000) 6.254 4.366 ( 7.776 4.490 0.000) 8.980 5.141 ( -6.864 -3.963 0.000) 7.925 5.288 ( -3.580 -2.067 0.000) 4.134 5.738 ( 0.217 0.125 0.000) 0.250 5.782 ( 0.325 0.187 0.000) 0.375 ======================= Grid point 14 (8/63) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.436 ( 8.917 15.445 0.000) 17.834 0.729 ( 10.619 18.393 0.000) 21.239 1.356 ( 5.214 9.030 0.000) 10.427 1.552 ( 19.334 33.488 0.000) 38.668 1.718 ( -3.861 -6.688 0.000) 7.723 1.826 ( 12.044 20.861 0.000) 24.088 2.671 ( -0.052 -0.089 0.000) 0.103 2.760 ( 1.829 3.167 0.000) 3.657 2.787 ( 0.706 1.223 0.000) 1.412 2.946 ( 5.163 8.943 0.000) 10.326 2.961 ( 0.034 0.059 0.000) 0.068 3.198 ( 2.585 4.477 0.000) 5.170 3.878 ( -1.799 -3.116 0.000) 3.598 4.089 ( -6.582 -11.400 0.000) 13.163 5.676 ( 0.370 0.641 0.000) 0.741 5.687 ( 0.471 0.815 0.000) 0.941 5.833 ( 0.476 0.825 0.000) 0.952 5.929 ( -1.900 -3.290 0.000) 3.799 ======================= Grid point 15 (9/63) ======================= q-point: ( 0.15 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.791 ( 13.055 14.916 0.000) 19.823 1.094 ( 9.507 17.776 0.000) 20.158 1.524 ( 4.751 8.425 0.000) 9.673 1.599 ( -3.162 -3.851 0.000) 4.983 2.243 ( 18.494 22.224 0.000) 28.913 2.300 ( 23.318 21.077 0.000) 31.432 2.674 ( 1.274 -1.566 0.000) 2.019 2.811 ( 0.657 1.064 0.000) 1.251 2.827 ( 0.703 5.320 0.000) 5.367 2.961 ( -0.543 0.594 0.000) 0.804 3.150 ( 7.926 7.552 0.000) 10.948 3.300 ( 3.905 3.761 0.000) 5.422 3.808 ( -2.436 -2.952 0.000) 3.827 3.951 ( -1.190 -2.120 0.000) 2.431 5.692 ( 0.326 1.262 0.000) 1.303 5.708 ( 0.912 0.572 0.000) 1.076 5.787 ( -4.118 -3.320 0.000) 5.290 5.841 ( -3.118 -5.194 0.000) 6.058 ======================= Grid point 16 (10/63) ======================= q-point: ( 0.23 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.155 ( 12.069 11.568 0.000) 16.718 1.409 ( 6.726 16.201 0.000) 17.542 1.541 ( -0.206 -1.335 0.000) 1.351 1.686 ( 3.301 9.333 0.000) 9.899 2.681 ( 15.716 10.668 0.000) 18.995 2.681 ( 1.894 -2.626 0.000) 3.238 2.823 ( -0.138 0.142 0.000) 0.198 2.891 ( -0.485 6.766 0.000) 6.784 2.952 ( 2.915 4.705 0.000) 5.535 2.983 ( 21.407 18.091 0.000) 28.028 3.358 ( 8.018 5.407 0.000) 9.671 3.402 ( 4.061 2.371 0.000) 4.703 3.740 ( -2.006 -2.475 0.000) 3.186 3.981 ( 3.857 1.809 0.000) 4.260 5.633 ( -6.749 -6.273 0.000) 9.214 5.680 ( -3.682 -6.093 0.000) 7.119 5.724 ( -0.036 1.190 0.000) 1.191 5.752 ( -0.696 0.833 0.000) 1.085 ======================= Grid point 17 (11/63) ======================= q-point: ( 0.31 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.389 ( 3.832 4.548 0.000) 5.947 1.595 ( 6.802 2.156 0.000) 7.135 1.651 ( 3.555 13.711 0.000) 14.164 1.819 ( 1.068 9.077 0.000) 9.140 2.686 ( 1.793 -2.746 0.000) 3.280 2.807 ( -1.184 -0.873 0.000) 1.471 2.904 ( 1.140 0.272 0.000) 1.172 2.945 ( -1.453 7.300 0.000) 7.443 3.069 ( 9.297 9.344 0.000) 13.181 3.466 ( 5.250 1.443 0.000) 5.445 3.529 ( 6.444 3.084 0.000) 7.144 3.600 ( 20.549 14.596 0.000) 25.205 3.690 ( -0.990 -2.059 0.000) 2.285 4.096 ( 6.323 2.335 0.000) 6.741 5.431 ( -7.767 -7.801 0.000) 11.008 5.496 ( -6.772 -9.167 0.000) 11.397 5.746 ( -0.210 2.781 0.000) 2.789 5.771 ( 0.294 1.761 0.000) 1.785 ======================= Grid point 18 (12/63) ======================= q-point: ( 0.38 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.436 ( 0.330 0.937 0.000) 0.993 1.749 ( 6.694 0.922 0.000) 6.757 1.807 ( -0.146 10.975 0.000) 10.976 1.902 ( -1.446 7.848 0.000) 7.981 2.691 ( 1.169 -1.247 0.000) 1.709 2.771 ( -1.033 -2.043 0.000) 2.289 2.900 ( -1.454 1.553 0.000) 2.128 2.984 ( -2.530 7.169 0.000) 7.602 3.280 ( 5.430 4.419 0.000) 7.001 3.535 ( 3.258 -0.112 0.000) 3.260 3.638 ( 3.408 0.588 0.000) 3.458 3.665 ( 0.513 -1.588 0.000) 1.669 4.037 ( 12.714 7.770 0.000) 14.900 4.252 ( 9.016 3.388 0.000) 9.632 5.212 ( -7.702 -7.945 0.000) 11.065 5.295 ( -4.330 -8.831 0.000) 9.835 5.767 ( -0.987 3.223 0.000) 3.370 5.790 ( -0.089 1.562 0.000) 1.565 ======================= Grid point 19 (13/63) ======================= q-point: ( 0.46 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( -0.146 0.252 0.000) 0.291 1.815 ( 1.640 -2.841 0.000) 3.281 1.863 ( -4.772 8.265 0.000) 9.543 1.928 ( -3.660 6.338 0.000) 7.319 2.698 ( -0.350 0.606 0.000) 0.700 2.746 ( 1.589 -2.753 0.000) 3.179 2.895 ( -1.382 2.393 0.000) 2.764 2.999 ( -3.797 6.576 0.000) 7.593 3.346 ( -0.133 0.229 0.000) 0.264 3.568 ( 0.816 -1.414 0.000) 1.633 3.651 ( 0.802 -1.389 0.000) 1.604 3.682 ( 0.797 -1.381 0.000) 1.594 4.170 ( 0.054 -0.094 0.000) 0.109 4.401 ( 0.839 -1.453 0.000) 1.677 5.073 ( 1.390 -2.407 0.000) 2.779 5.207 ( 3.136 -5.433 0.000) 6.273 5.775 ( -1.794 3.108 0.000) 3.589 5.797 ( -0.700 1.212 0.000) 1.399 ======================= Grid point 29 (14/63) ======================= q-point: ( 0.15 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( 8.855 15.337 0.000) 17.710 1.453 ( 9.645 16.706 0.000) 19.290 1.536 ( -1.269 -2.198 0.000) 2.538 1.714 ( 5.645 9.777 0.000) 11.290 2.586 ( 8.917 15.444 0.000) 17.833 2.649 ( -0.488 -0.845 0.000) 0.976 2.825 ( 0.166 0.288 0.000) 0.332 2.847 ( 16.235 28.120 0.000) 32.471 2.938 ( 3.021 5.233 0.000) 6.043 2.982 ( 0.982 1.701 0.000) 1.964 3.308 ( 4.527 7.840 0.000) 9.053 3.374 ( 2.040 3.534 0.000) 4.080 3.745 ( -1.803 -3.123 0.000) 3.606 3.954 ( 1.269 2.197 0.000) 2.537 5.667 ( -3.933 -6.813 0.000) 7.867 5.675 ( -4.147 -7.183 0.000) 8.294 5.729 ( 0.944 1.634 0.000) 1.887 5.762 ( -0.031 -0.054 0.000) 0.063 ======================= Grid point 30 (15/63) ======================= q-point: ( 0.23 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.376 ( 5.930 9.714 0.000) 11.381 1.519 ( 2.072 -0.820 0.000) 2.228 1.747 ( 4.865 15.992 0.000) 16.716 1.899 ( 3.015 10.964 0.000) 11.371 2.640 ( 0.701 -1.316 0.000) 1.491 2.819 ( -0.746 -0.575 0.000) 0.941 2.844 ( 6.556 5.098 0.000) 8.305 3.033 ( 0.727 7.021 0.000) 7.058 3.062 ( 3.740 8.818 0.000) 9.578 3.362 ( 11.955 11.478 0.000) 16.573 3.457 ( 5.278 4.279 0.000) 6.795 3.471 ( 8.483 9.739 0.000) 12.915 3.686 ( -1.414 -2.805 0.000) 3.141 4.026 ( 3.841 2.538 0.000) 4.604 5.474 ( -7.183 -9.482 0.000) 11.896 5.502 ( -5.530 -10.328 0.000) 11.715 5.772 ( 0.886 2.979 0.000) 3.108 5.784 ( 0.558 1.852 0.000) 1.934 ======================= Grid point 31 (16/63) ======================= q-point: ( 0.31 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( -0.819 2.111 0.000) 2.264 1.630 ( 7.333 0.839 0.000) 7.381 1.945 ( 0.498 14.199 0.000) 14.208 2.030 ( -0.956 11.049 0.000) 11.091 2.650 ( 1.633 -0.641 0.000) 1.755 2.787 ( -1.843 -1.115 0.000) 2.154 2.930 ( 1.032 2.391 0.000) 2.604 3.103 ( -1.485 8.040 0.000) 8.175 3.249 ( 4.643 8.261 0.000) 9.476 3.463 ( 3.901 -1.210 0.000) 4.084 3.571 ( 4.563 0.981 0.000) 4.667 3.641 ( -0.410 -2.717 0.000) 2.748 3.889 ( 15.053 13.375 0.000) 20.137 4.138 ( 6.626 2.193 0.000) 6.980 5.246 ( -6.865 -10.377 0.000) 12.442 5.284 ( -6.285 -11.437 0.000) 13.050 5.810 ( 0.096 2.072 0.000) 2.074 5.815 ( -0.019 3.623 0.000) 3.623 ======================= Grid point 32 (17/63) ======================= q-point: ( 0.38 0.15 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( -0.637 0.908 0.000) 1.110 1.725 ( 4.547 -3.061 0.000) 5.482 2.054 ( -3.343 12.343 0.000) 12.788 2.085 ( -4.658 9.545 0.000) 10.621 2.684 ( 2.294 0.501 0.000) 2.348 2.737 ( -2.371 -1.243 0.000) 2.677 2.957 ( -1.477 3.982 0.000) 4.247 3.141 ( -3.511 8.031 0.000) 8.765 3.343 ( 1.034 1.527 0.000) 1.845 3.521 ( 3.020 -0.948 0.000) 3.166 3.616 ( 0.819 -2.346 0.000) 2.485 3.635 ( 2.652 -1.768 0.000) 3.187 4.150 ( 4.083 3.985 0.000) 5.705 4.318 ( 8.466 2.799 0.000) 8.917 5.045 ( -3.882 -8.043 0.000) 8.931 5.098 ( -0.552 -10.208 0.000) 10.223 5.826 ( -0.574 1.809 0.000) 1.898 5.841 ( -1.324 3.688 0.000) 3.918 ======================= Grid point 43 (18/63) ======================= q-point: ( 0.23 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.498 ( -0.126 -0.218 0.000) 0.251 1.540 ( 3.115 5.395 0.000) 6.229 2.021 ( 6.210 10.755 0.000) 12.419 2.106 ( 5.225 9.049 0.000) 10.449 2.632 ( 0.309 0.535 0.000) 0.618 2.799 ( -0.821 -1.422 0.000) 1.642 2.924 ( 2.159 3.740 0.000) 4.319 3.165 ( 3.385 5.863 0.000) 6.770 3.268 ( 5.808 10.061 0.000) 11.617 3.407 ( -0.386 -0.668 0.000) 0.772 3.528 ( 1.577 2.731 0.000) 3.153 3.630 ( -1.492 -2.585 0.000) 2.984 3.819 ( 10.516 18.215 0.000) 21.033 4.087 ( 2.169 3.758 0.000) 4.339 5.252 ( -6.925 -11.995 0.000) 13.851 5.282 ( -6.540 -11.328 0.000) 13.080 5.820 ( 0.949 1.644 0.000) 1.899 5.834 ( 1.717 2.974 0.000) 3.435 ======================= Grid point 44 (19/63) ======================= q-point: ( 0.31 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.486 ( -1.459 1.346 0.000) 1.985 1.620 ( 3.707 -1.701 0.000) 4.078 2.181 ( 1.066 8.497 0.000) 8.564 2.246 ( -0.352 9.697 0.000) 9.704 2.659 ( 1.536 1.365 0.000) 2.055 2.763 ( -1.674 -1.321 0.000) 2.133 3.004 ( 1.633 4.953 0.000) 5.215 3.262 ( -0.301 7.469 0.000) 7.475 3.356 ( -1.801 -0.429 0.000) 1.851 3.455 ( 4.889 2.756 0.000) 5.613 3.567 ( 2.161 -1.386 0.000) 2.567 3.586 ( -0.404 -2.514 0.000) 2.546 4.131 ( 5.622 10.266 0.000) 11.705 4.202 ( 7.956 4.649 0.000) 9.214 5.019 ( -4.957 -11.565 0.000) 12.582 5.053 ( -6.037 -11.010 0.000) 12.557 5.847 ( 0.203 1.571 0.000) 1.584 5.884 ( 0.394 2.972 0.000) 2.998 ======================= Grid point 45 (20/63) ======================= q-point: ( 0.38 0.23 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.480 ( -1.044 1.808 0.000) 2.087 1.643 ( 2.639 -4.571 0.000) 5.279 2.233 ( -3.305 5.724 0.000) 6.609 2.291 ( -5.130 8.886 0.000) 10.261 2.695 ( -0.079 0.136 0.000) 0.157 2.726 ( -0.185 0.320 0.000) 0.369 3.052 ( -2.870 4.970 0.000) 5.739 3.298 ( -4.147 7.183 0.000) 8.294 3.328 ( 1.667 -2.887 0.000) 3.333 3.515 ( -0.248 0.428 0.000) 0.494 3.569 ( 1.103 -1.911 0.000) 2.206 3.579 ( 2.104 -3.645 0.000) 4.208 4.223 ( -2.073 3.591 0.000) 4.146 4.346 ( 0.150 -0.260 0.000) 0.300 4.909 ( 2.936 -5.080 0.000) 5.867 4.910 ( 4.297 -7.447 0.000) 8.598 5.857 ( -0.690 1.195 0.000) 1.380 5.904 ( -1.310 2.269 0.000) 2.620 ======================= Grid point 58 (21/63) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.515 ( 0.852 1.476 0.000) 1.704 1.576 ( -1.242 -2.152 0.000) 2.485 2.292 ( 1.545 2.677 0.000) 3.091 2.387 ( 2.144 3.713 0.000) 4.287 2.694 ( 1.053 1.824 0.000) 2.107 2.734 ( -0.877 -1.518 0.000) 1.753 3.121 ( 3.425 5.932 0.000) 6.850 3.276 ( -3.046 -5.275 0.000) 6.092 3.395 ( 3.062 5.303 0.000) 6.123 3.518 ( -1.822 -3.156 0.000) 3.644 3.523 ( 1.217 2.108 0.000) 2.435 3.548 ( -0.608 -1.053 0.000) 1.216 4.282 ( 2.895 5.014 0.000) 5.789 4.322 ( 2.628 4.551 0.000) 5.255 4.827 ( -3.219 -5.576 0.000) 6.439 4.858 ( -4.157 -7.200 0.000) 8.313 5.870 ( 0.345 0.597 0.000) 0.689 5.927 ( 0.647 1.120 0.000) 1.293 ======================= Grid point 181 (22/63) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.352 ( -0.000 0.000 17.273) 17.273 0.352 ( 0.000 0.000 17.273) 17.273 0.579 ( 0.000 0.000 28.151) 28.151 1.163 ( -0.000 -0.000 -7.153) 7.153 1.163 ( 0.000 0.000 -7.153) 7.153 1.824 ( -0.000 0.000 -9.803) 9.803 2.671 ( 0.000 0.000 1.287) 1.287 2.739 ( 0.000 -0.000 2.874) 2.874 2.739 ( -0.000 0.000 2.874) 2.874 2.764 ( 0.000 0.000 -1.008) 1.008 2.942 ( 0.000 -0.000 -1.931) 1.931 2.942 ( 0.000 -0.000 -1.931) 1.931 4.641 ( -0.000 0.000 2.818) 2.818 4.844 ( 0.000 -0.000 -1.972) 1.972 5.665 ( -0.000 -0.000 0.041) 0.041 5.665 ( 0.000 0.000 0.041) 0.041 5.669 ( -0.000 -0.000 -0.053) 0.053 5.669 ( 0.000 0.000 -0.053) 0.053 ======================= Grid point 182 (23/63) ======================= q-point: ( 0.08 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.534 ( 3.351 1.935 21.381) 21.728 0.537 ( 12.890 7.442 10.940) 18.472 0.993 ( 33.331 19.243 9.075) 39.542 1.214 ( 4.209 2.430 -6.602) 8.198 1.410 ( 17.019 9.826 -7.446) 21.015 1.762 ( -3.078 -1.777 -7.365) 8.178 2.683 ( 0.980 0.566 1.220) 1.664 2.746 ( 0.612 0.353 2.745) 2.834 2.761 ( 0.970 0.560 -0.514) 1.232 2.841 ( 6.727 3.884 2.633) 8.202 2.942 ( -0.030 -0.017 -1.879) 1.880 3.087 ( 5.512 3.183 -3.742) 7.384 4.039 ( -12.142 -7.010 9.285) 16.817 4.337 ( -17.987 -10.385 -0.479) 20.775 5.666 ( 0.218 0.126 0.116) 0.278 5.678 ( 0.580 0.335 -0.138) 0.684 5.788 ( 5.400 3.118 1.087) 6.329 5.939 ( 0.926 0.534 -2.812) 3.008 ======================= Grid point 183 (24/63) ======================= q-point: ( 0.15 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.691 ( 10.752 6.208 13.410) 18.275 0.865 ( 14.435 8.334 6.096) 17.748 1.346 ( 6.698 3.867 -5.283) 9.366 1.557 ( -3.010 -1.738 -10.528) 11.087 1.793 ( 33.639 19.421 3.365) 38.988 2.004 ( 21.764 12.566 0.397) 25.134 2.711 ( 1.314 0.759 1.173) 1.918 2.767 ( 1.220 0.704 2.348) 2.739 2.788 ( 1.249 0.721 -0.688) 1.598 2.939 ( -0.206 -0.119 -1.691) 1.708 3.033 ( 9.081 5.243 1.963) 10.668 3.210 ( 5.335 3.080 -2.002) 6.477 3.881 ( -4.293 -2.479 2.120) 5.392 4.019 ( -8.170 -4.717 -1.063) 9.493 5.676 ( 0.621 0.358 0.187) 0.741 5.694 ( 0.850 0.491 -0.226) 1.007 5.833 ( -1.506 -0.870 0.761) 1.899 5.905 ( -3.110 -1.796 -0.893) 3.701 ======================= Grid point 184 (25/63) ======================= q-point: ( 0.23 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.999 ( 14.382 8.304 6.196) 17.726 1.189 ( 13.021 7.518 3.691) 15.482 1.504 ( -0.755 -0.436 -6.320) 6.380 1.511 ( 7.133 4.118 -3.755) 9.052 2.473 ( 21.873 12.628 2.603) 25.390 2.580 ( 28.491 16.449 -0.300) 32.899 2.738 ( 1.195 0.690 1.203) 1.831 2.802 ( 1.700 0.981 1.696) 2.594 2.813 ( 0.730 0.422 -0.649) 1.064 2.931 ( -0.545 -0.315 -1.309) 1.453 3.247 ( 9.065 5.234 0.363) 10.474 3.334 ( 5.175 2.988 -1.337) 6.124 3.803 ( -2.481 -1.432 1.863) 3.417 3.943 ( 0.792 0.457 -1.325) 1.610 5.694 ( 0.859 0.496 0.235) 1.019 5.717 ( 1.032 0.596 -0.278) 1.224 5.737 ( -6.138 -3.544 0.623) 7.115 5.800 ( -5.916 -3.416 -0.811) 6.880 ======================= Grid point 185 (26/63) ======================= q-point: ( 0.31 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.306 ( 10.548 6.090 3.038) 12.553 1.463 ( 10.293 5.943 2.286) 12.103 1.533 ( 3.612 2.085 -2.431) 4.828 1.666 ( 5.999 3.463 -2.384) 7.326 2.740 ( -0.101 -0.059 0.685) 0.695 2.814 ( -0.085 -0.049 -0.864) 0.870 2.844 ( 1.823 1.053 0.893) 2.286 2.911 ( 15.402 8.892 3.809) 18.188 2.914 ( -0.872 -0.503 -0.730) 1.244 3.216 ( 23.164 13.374 -4.241) 27.082 3.442 ( 6.794 3.922 -0.425) 7.856 3.455 ( 6.338 3.659 -0.228) 7.322 3.770 ( 0.165 0.095 4.184) 4.188 4.020 ( 5.138 2.967 -2.050) 6.277 5.564 ( -8.421 -4.862 0.583) 9.741 5.631 ( -8.386 -4.842 -0.946) 9.730 5.714 ( 0.849 0.490 0.300) 1.025 5.742 ( 1.074 0.620 -0.319) 1.281 ======================= Grid point 186 (27/63) ======================= q-point: ( 0.38 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.452 ( 2.962 1.710 3.614) 4.976 1.663 ( 6.665 3.848 1.393) 7.822 1.677 ( 7.204 4.159 -1.631) 8.477 1.783 ( 3.885 2.243 -1.372) 4.691 2.725 ( -0.978 -0.565 0.634) 1.295 2.798 ( -0.858 -0.495 -0.960) 1.379 2.883 ( 1.421 0.820 0.152) 1.648 2.893 ( -0.885 -0.511 -0.079) 1.025 3.209 ( 9.698 5.599 3.374) 11.695 3.499 ( 4.366 2.521 -2.573) 5.660 3.585 ( 4.471 2.582 -1.347) 5.336 3.634 ( 4.125 2.382 -2.926) 5.590 3.913 ( 13.779 7.955 5.601) 16.867 4.163 ( 7.022 4.054 -1.763) 8.298 5.355 ( -9.322 -5.382 0.537) 10.778 5.426 ( -8.575 -4.951 -1.062) 9.959 5.732 ( 0.624 0.360 0.382) 0.816 5.764 ( 0.839 0.484 -0.359) 1.033 ======================= Grid point 187 (28/63) ======================= q-point: ( 0.46 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.491 ( 0.730 0.422 4.956) 5.027 1.769 ( 2.344 1.353 0.904) 2.854 1.803 ( 2.974 1.717 -2.339) 4.155 1.844 ( 1.312 0.758 -0.826) 1.726 2.703 ( -0.642 -0.371 0.734) 1.043 2.783 ( -0.384 -0.221 -1.079) 1.166 2.877 ( -0.387 -0.223 0.379) 0.586 2.906 ( 0.539 0.311 -0.292) 0.687 3.356 ( 2.971 1.715 2.886) 4.483 3.577 ( 2.312 1.335 -0.021) 2.669 3.632 ( 0.064 0.037 -2.692) 2.693 3.677 ( 0.934 0.539 -1.091) 1.534 4.171 ( 5.313 3.068 2.591) 6.660 4.348 ( 7.287 4.207 -1.762) 8.597 5.153 ( -6.419 -3.706 1.174) 7.504 5.272 ( -3.783 -2.184 -1.512) 4.623 5.742 ( 0.232 0.134 0.441) 0.515 5.778 ( 0.319 0.184 -0.385) 0.533 ======================= Grid point 195 (29/63) ======================= q-point: ( 0.08 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.629 ( 4.904 8.493 15.834) 18.625 0.802 ( 9.408 16.295 6.791) 20.003 1.311 ( 4.519 7.827 -4.801) 10.234 1.568 ( -0.470 -0.814 -11.543) 11.581 1.583 ( 19.348 33.512 3.489) 38.854 1.861 ( 10.018 17.351 0.172) 20.036 2.689 ( 0.070 0.121 1.581) 1.587 2.779 ( 0.671 1.161 -0.759) 1.541 2.781 ( 1.591 2.756 2.078) 3.800 2.944 ( 0.208 0.360 -1.600) 1.653 2.970 ( 4.757 8.239 2.308) 9.789 3.174 ( 2.897 5.018 -2.352) 6.253 3.910 ( -2.954 -5.116 2.937) 6.597 4.079 ( -6.575 -11.388 -1.079) 13.194 5.677 ( 0.388 0.672 0.115) 0.784 5.686 ( 0.469 0.812 -0.084) 0.941 5.840 ( 0.307 0.533 0.746) 0.967 5.918 ( -1.596 -2.764 -1.039) 3.356 ======================= Grid point 196 (30/63) ======================= q-point: ( 0.15 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.877 ( 10.610 11.794 7.935) 17.738 1.134 ( 8.894 16.391 3.867) 19.045 1.483 ( 4.333 8.689 -4.155) 10.561 1.516 ( -0.772 -1.062 -7.348) 7.464 2.263 ( 20.069 23.490 1.645) 30.939 2.312 ( 21.131 18.771 0.983) 28.282 2.694 ( 1.238 -1.156 1.842) 2.503 2.802 ( 0.738 0.666 -0.910) 1.348 2.841 ( 0.522 5.095 1.384) 5.305 2.949 ( -0.434 1.125 -1.089) 1.624 3.158 ( 7.365 6.900 0.888) 10.131 3.282 ( 4.148 3.836 -1.713) 5.904 3.824 ( -2.346 -2.873 1.579) 4.031 3.941 ( -1.347 -2.208 -1.044) 2.789 5.694 ( 0.363 1.279 0.197) 1.344 5.707 ( 0.875 0.739 -0.098) 1.149 5.790 ( -4.060 -3.633 0.348) 5.459 5.834 ( -3.216 -5.119 -0.638) 6.079 ======================= Grid point 197 (31/63) ======================= q-point: ( 0.23 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( 11.111 10.040 3.289) 15.332 1.422 ( 6.438 12.045 0.557) 13.669 1.512 ( 1.389 3.656 -1.905) 4.350 1.664 ( 3.544 10.267 -2.220) 11.086 2.690 ( 3.063 -1.204 1.072) 3.461 2.714 ( 14.183 8.692 2.659) 16.845 2.814 ( 0.531 0.342 -0.685) 0.932 2.894 ( 1.182 6.619 0.195) 6.727 2.948 ( 5.351 7.413 -0.394) 9.151 2.969 ( 15.283 14.433 -1.164) 21.053 3.354 ( 7.768 5.212 -0.247) 9.358 3.391 ( 4.641 2.625 -0.962) 5.417 3.770 ( -0.996 -1.649 2.837) 3.430 3.964 ( 3.532 1.632 -1.710) 4.250 5.637 ( -6.672 -6.408 0.454) 9.262 5.677 ( -4.313 -6.546 -0.335) 7.846 5.724 ( 0.171 1.497 0.030) 1.507 5.747 ( -0.406 1.066 -0.467) 1.232 ======================= Grid point 198 (32/63) ======================= q-point: ( 0.31 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( 4.702 4.196 2.120) 6.649 1.575 ( 7.376 2.505 -1.844) 8.006 1.674 ( 2.808 13.310 2.036) 13.754 1.809 ( 1.165 9.837 -1.093) 9.966 2.695 ( 1.569 -2.691 0.904) 3.243 2.792 ( -0.593 -1.506 -1.432) 2.161 2.913 ( 0.087 1.493 0.756) 1.676 2.944 ( -1.594 6.423 -0.151) 6.619 3.102 ( 9.857 9.074 3.221) 13.780 3.420 ( 8.996 4.646 -4.777) 11.195 3.518 ( 6.284 3.453 -0.795) 7.214 3.547 ( 9.678 5.856 -1.960) 11.480 3.791 ( 6.106 3.050 6.572) 9.475 4.076 ( 6.443 2.507 -2.002) 7.198 5.435 ( -7.743 -7.902 0.436) 11.072 5.488 ( -6.941 -9.015 -0.752) 11.402 5.748 ( -0.120 2.660 0.165) 2.668 5.768 ( 0.290 1.831 -0.279) 1.875 ======================= Grid point 199 (33/63) ======================= q-point: ( 0.38 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.478 ( 1.334 0.866 3.859) 4.174 1.727 ( 6.412 0.839 -2.156) 6.817 1.818 ( -0.427 10.754 1.119) 10.821 1.898 ( -1.477 8.271 -0.497) 8.417 2.696 ( 1.025 -1.395 0.534) 1.812 2.760 ( -0.591 -2.175 -0.984) 2.459 2.910 ( -1.780 2.212 0.871) 2.970 2.975 ( -2.482 6.620 -0.816) 7.117 3.310 ( 5.366 4.125 2.864) 7.349 3.529 ( 4.124 0.519 -0.999) 4.274 3.614 ( 2.195 0.147 -1.954) 2.942 3.649 ( 2.009 -0.498 -1.271) 2.429 4.070 ( 11.520 6.634 2.927) 13.612 4.238 ( 8.979 3.499 -1.369) 9.733 5.218 ( -7.387 -7.943 0.578) 10.862 5.286 ( -4.639 -8.661 -0.938) 9.869 5.769 ( -0.873 3.031 0.178) 3.159 5.788 ( -0.146 1.690 -0.240) 1.713 ======================= Grid point 200 (34/63) ======================= q-point: ( 0.46 0.08 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.493 ( 0.113 -0.197 4.670) 4.675 1.790 ( 1.532 -2.653 -2.457) 3.927 1.870 ( -4.696 8.134 0.746) 9.422 1.926 ( -3.798 6.578 -0.335) 7.603 2.701 ( -0.089 0.154 0.256) 0.312 2.740 ( 1.462 -2.532 -0.590) 2.982 2.905 ( -1.642 2.843 0.950) 3.418 2.988 ( -3.538 6.128 -1.052) 7.154 3.375 ( -0.081 0.139 2.741) 2.745 3.578 ( 0.792 -1.371 0.932) 1.837 3.620 ( 0.616 -1.067 -3.093) 3.330 3.667 ( 0.843 -1.461 -1.232) 2.089 4.197 ( 0.144 -0.250 2.492) 2.508 4.381 ( 0.756 -1.310 -1.973) 2.486 5.085 ( 1.533 -2.655 1.208) 3.295 5.194 ( 2.946 -5.104 -1.265) 6.027 5.777 ( -1.668 2.889 0.179) 3.341 5.795 ( -0.784 1.358 -0.227) 1.584 ======================= Grid point 210 (35/63) ======================= q-point: ( 0.15 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( 7.778 13.472 3.386) 15.921 1.429 ( 4.484 7.767 -3.006) 9.458 1.537 ( 4.662 8.074 0.913) 9.368 1.694 ( 6.124 10.607 -1.919) 12.397 2.618 ( 8.739 15.137 2.779) 17.698 2.656 ( 0.337 0.584 0.636) 0.927 2.812 ( 0.242 0.418 -1.172) 1.267 2.834 ( 13.604 23.562 -1.140) 27.231 2.951 ( 3.651 6.325 1.086) 7.383 2.984 ( 1.387 2.403 0.143) 2.778 3.305 ( 4.345 7.525 -0.144) 8.690 3.360 ( 2.219 3.843 -1.361) 4.642 3.771 ( -1.307 -2.264 2.432) 3.571 3.940 ( 1.094 1.895 -1.481) 2.642 5.669 ( -4.032 -6.984 0.174) 8.066 5.676 ( -4.341 -7.519 0.061) 8.682 5.729 ( 1.049 1.818 0.021) 2.099 5.757 ( 0.124 0.214 -0.553) 0.606 ======================= Grid point 211 (36/63) ======================= q-point: ( 0.23 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.385 ( 5.739 8.797 0.909) 10.542 1.493 ( 3.288 0.873 -2.184) 4.043 1.775 ( 4.239 15.213 2.446) 15.981 1.892 ( 3.224 11.552 -0.660) 12.011 2.651 ( 0.638 -1.407 1.117) 1.907 2.782 ( 0.466 -0.615 -2.427) 2.547 2.889 ( 4.708 4.670 3.176) 7.352 3.026 ( 0.609 6.632 -0.619) 6.689 3.080 ( 4.500 9.214 1.723) 10.398 3.308 ( 11.330 11.811 -4.538) 16.984 3.453 ( 5.134 4.087 -0.378) 6.573 3.460 ( 6.425 6.556 -0.800) 9.214 3.747 ( 1.154 0.153 5.088) 5.220 4.007 ( 3.800 2.579 -1.919) 4.977 5.476 ( -7.067 -9.572 0.196) 11.900 5.499 ( -5.724 -10.270 -0.327) 11.762 5.772 ( 0.880 2.890 -0.001) 3.021 5.781 ( 0.620 1.976 -0.231) 2.083 ======================= Grid point 212 (37/63) ======================= q-point: ( 0.31 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.474 ( 0.455 2.140 1.923) 2.913 1.615 ( 6.922 1.173 -1.417) 7.162 1.960 ( 0.079 13.826 1.359) 13.893 2.029 ( -0.934 11.255 -0.143) 11.295 2.657 ( 1.444 -0.855 0.745) 1.836 2.761 ( -1.021 -1.375 -2.135) 2.737 2.958 ( 0.105 3.087 2.363) 3.889 3.089 ( -1.621 7.578 -1.261) 7.851 3.273 ( 4.942 7.573 2.209) 9.309 3.449 ( 4.717 -0.293 -1.505) 4.960 3.562 ( 3.932 1.003 -0.747) 4.126 3.609 ( 1.800 -0.201 -2.382) 2.992 3.934 ( 12.431 10.107 3.802) 16.466 4.125 ( 6.903 2.643 -1.366) 7.517 5.248 ( -6.832 -10.439 0.247) 12.478 5.279 ( -6.362 -11.306 -0.452) 12.981 5.810 ( 0.105 2.219 -0.028) 2.221 5.814 ( 0.005 3.490 -0.121) 3.492 ======================= Grid point 213 (38/63) ======================= q-point: ( 0.38 0.15 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.490 ( 0.086 0.506 3.426) 3.464 1.708 ( 4.217 -2.618 -1.750) 5.263 2.060 ( -3.588 12.062 0.511) 12.594 2.086 ( -4.579 9.647 0.053) 10.678 2.684 ( 1.949 0.142 0.028) 1.954 2.724 ( -1.573 -1.287 -1.085) 2.304 2.978 ( -1.990 4.431 1.928) 5.226 3.122 ( -3.422 7.562 -1.745) 8.482 3.369 ( 1.331 1.443 2.377) 3.083 3.526 ( 3.672 -0.509 0.310) 3.721 3.594 ( 0.618 -1.788 -2.008) 2.759 3.622 ( 1.968 -2.161 -0.996) 3.088 4.171 ( 4.425 3.707 1.937) 6.088 4.305 ( 7.935 2.818 -1.301) 8.520 5.050 ( -3.512 -8.185 0.441) 8.918 5.092 ( -0.808 -9.956 -0.521) 10.002 5.826 ( -0.640 1.995 0.093) 2.097 5.839 ( -1.252 3.520 -0.197) 3.741 ======================= Grid point 224 (39/63) ======================= q-point: ( 0.23 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( 0.468 0.810 0.301) 0.983 1.537 ( 2.990 5.179 -0.326) 5.989 2.038 ( 5.968 10.337 1.563) 12.038 2.106 ( 5.232 9.063 -0.098) 10.465 2.639 ( 0.160 0.278 0.774) 0.837 2.762 ( -0.653 -1.130 -2.818) 3.106 2.967 ( 2.087 3.614 3.505) 5.450 3.152 ( 3.184 5.514 -1.337) 6.506 3.280 ( 5.435 9.414 1.221) 10.938 3.392 ( 0.299 0.519 -1.442) 1.562 3.525 ( 1.600 2.771 -0.245) 3.208 3.591 ( 0.868 1.503 -2.878) 3.361 3.872 ( 7.610 13.181 4.238) 15.799 4.073 ( 2.471 4.280 -1.380) 5.131 5.254 ( -6.886 -11.926 0.206) 13.773 5.278 ( -6.572 -11.383 -0.345) 13.149 5.821 ( 1.037 1.795 0.044) 2.074 5.832 ( 1.657 2.870 -0.209) 3.320 ======================= Grid point 225 (40/63) ======================= q-point: ( 0.31 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( -0.711 1.214 1.840) 2.317 1.614 ( 3.361 -1.210 -0.646) 3.630 2.191 ( 0.793 8.441 0.958) 8.532 2.243 ( -0.347 9.371 -0.284) 9.382 2.660 ( 1.305 0.965 0.148) 1.630 2.737 ( -1.002 -1.109 -2.148) 2.617 3.040 ( 0.940 5.060 3.183) 6.051 3.240 ( -0.662 7.031 -2.033) 7.349 3.369 ( -0.646 -0.082 1.209) 1.373 3.453 ( 5.058 2.485 -0.326) 5.645 3.559 ( 1.300 -1.233 -0.612) 1.894 3.580 ( -0.155 -1.998 -0.626) 2.100 4.142 ( 5.820 9.542 0.966) 11.219 4.198 ( 7.661 5.067 -0.376) 9.193 5.021 ( -5.049 -11.500 0.262) 12.562 5.049 ( -5.933 -11.042 -0.365) 12.540 5.850 ( 0.232 1.732 0.302) 1.773 5.880 ( 0.383 2.865 -0.383) 2.915 ======================= Grid point 226 (41/63) ======================= q-point: ( 0.38 0.23 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.505 ( -0.666 1.152 2.374) 2.721 1.636 ( 2.280 -3.950 -0.698) 4.614 2.240 ( -3.424 5.931 0.696) 6.883 2.286 ( -4.928 8.535 -0.445) 9.865 2.689 ( 0.035 -0.060 -0.556) 0.560 2.712 ( -0.041 0.072 -1.247) 1.250 3.080 ( -3.047 5.278 2.601) 6.626 3.268 ( -3.577 6.195 -2.307) 7.517 3.359 ( 1.121 -1.941 2.424) 3.302 3.523 ( -0.092 0.159 0.719) 0.742 3.551 ( 1.600 -2.772 -2.330) 3.959 3.568 ( 1.348 -2.336 -0.468) 2.737 4.238 ( -1.859 3.220 1.430) 3.984 4.337 ( -0.093 0.161 -0.913) 0.932 4.909 ( 3.084 -5.338 -0.016) 6.165 4.909 ( 4.189 -7.260 -0.035) 8.382 5.861 ( -0.760 1.317 0.407) 1.574 5.899 ( -1.262 2.186 -0.448) 2.564 ======================= Grid point 239 (42/63) ======================= q-point: ( 0.31 0.31 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.530 ( 0.691 1.198 1.372) 1.948 1.579 ( -1.011 -1.751 0.256) 2.038 2.302 ( 1.544 2.674 0.956) 3.232 2.378 ( 2.047 3.545 -0.821) 4.175 2.686 ( 0.778 1.347 -0.677) 1.696 2.715 ( -0.629 -1.089 -1.597) 2.033 3.154 ( 3.196 5.535 3.006) 7.063 3.293 ( -2.297 -3.979 1.356) 4.790 3.380 ( 2.639 4.572 -1.316) 5.440 3.489 ( -0.802 -1.390 -2.218) 2.738 3.533 ( 0.029 0.050 0.399) 0.403 3.547 ( -0.540 -0.935 -0.132) 1.087 4.289 ( 2.917 5.052 0.682) 5.873 4.321 ( 2.708 4.690 -0.060) 5.416 4.828 ( -3.344 -5.791 0.201) 6.690 4.854 ( -4.099 -7.100 -0.368) 8.207 5.875 ( 0.382 0.662 0.528) 0.929 5.922 ( 0.626 1.083 -0.529) 1.358 ======================= Grid point 362 (43/63) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.682 ( 0.000 -0.000 15.572) 15.572 0.682 ( 0.000 -0.000 15.572) 15.572 0.964 ( 0.000 -0.000 -12.375) 12.375 0.964 ( -0.000 -0.000 -12.375) 12.375 1.108 ( 0.000 0.000 24.479) 24.479 1.540 ( 0.000 0.000 -18.306) 18.306 2.703 ( -0.000 0.000 1.803) 1.803 2.738 ( -0.000 0.000 -1.583) 1.583 2.811 ( 0.000 -0.000 3.996) 3.996 2.811 ( -0.000 0.000 3.996) 3.996 2.887 ( 0.000 -0.000 -3.447) 3.447 2.887 ( 0.000 0.000 -3.447) 3.447 4.712 ( 0.000 -0.000 4.013) 4.013 4.788 ( -0.000 0.000 -3.529) 3.529 5.666 ( -0.000 0.000 0.073) 0.073 5.666 ( 0.000 -0.000 0.073) 0.073 5.668 ( -0.000 0.000 -0.080) 0.080 5.668 ( 0.000 0.000 -0.080) 0.080 ======================= Grid point 363 (44/63) ======================= q-point: ( 0.08 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( 8.171 4.717 13.058) 16.110 0.921 ( 6.817 3.936 16.753) 18.511 1.033 ( 5.567 3.214 -11.158) 12.878 1.209 ( 13.252 7.651 -12.193) 19.566 1.244 ( 19.434 11.220 15.052) 27.021 1.546 ( 5.367 3.099 -13.804) 15.132 2.713 ( 0.889 0.513 1.635) 1.930 2.743 ( 0.755 0.436 -1.279) 1.548 2.815 ( 0.351 0.203 3.842) 3.864 2.889 ( 0.115 0.066 -3.338) 3.340 2.913 ( 6.970 4.024 4.305) 9.127 3.003 ( 6.813 3.933 -4.483) 9.055 4.212 ( -20.425 -11.793 6.938) 24.585 4.309 ( -20.330 -11.738 -2.741) 23.635 5.670 ( 0.324 0.187 0.199) 0.423 5.674 ( 0.462 0.267 -0.212) 0.574 5.821 ( 5.417 3.128 2.243) 6.645 5.876 ( 4.229 2.442 -3.182) 5.829 ======================= Grid point 364 (45/63) ======================= q-point: ( 0.15 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( 4.090 2.362 15.901) 16.588 1.022 ( 11.315 6.533 9.017) 15.875 1.203 ( 8.536 4.928 -8.566) 13.059 1.302 ( 0.057 0.033 -14.442) 14.442 1.881 ( 29.805 17.208 5.036) 34.782 1.972 ( 24.964 14.413 -3.495) 29.037 2.740 ( 1.283 0.741 1.563) 2.153 2.769 ( 1.267 0.732 -1.234) 1.914 2.827 ( 0.674 0.389 3.350) 3.440 2.892 ( 0.143 0.083 -2.965) 2.970 3.087 ( 7.602 4.389 3.304) 9.379 3.155 ( 6.297 3.636 -3.279) 7.976 3.933 ( -6.329 -3.654 2.814) 7.831 3.987 ( -7.727 -4.461 -2.196) 9.189 5.682 ( 0.686 0.396 0.322) 0.855 5.688 ( 0.773 0.447 -0.346) 0.958 5.854 ( -1.936 -1.118 1.298) 2.585 5.881 ( -2.544 -1.469 -1.379) 3.245 ======================= Grid point 365 (46/63) ======================= q-point: ( 0.23 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( 9.266 5.350 9.101) 14.047 1.288 ( 11.070 6.391 5.908) 14.082 1.344 ( 3.834 2.213 -9.113) 10.132 1.410 ( 8.860 5.115 -5.944) 11.832 2.528 ( 23.597 13.624 2.511) 27.363 2.566 ( 25.536 14.743 -1.239) 29.512 2.767 ( 1.211 0.699 1.488) 2.042 2.794 ( 0.848 0.489 -1.182) 1.534 2.845 ( 0.896 0.517 2.487) 2.694 2.894 ( 0.052 0.030 -2.258) 2.259 3.264 ( 7.574 4.373 1.379) 8.854 3.299 ( 6.076 3.508 -1.956) 7.284 3.850 ( -1.284 -0.741 2.698) 3.079 3.905 ( -0.073 -0.042 -2.385) 2.387 5.701 ( 0.916 0.529 0.402) 1.132 5.709 ( 0.982 0.567 -0.429) 1.213 5.755 ( -6.132 -3.540 1.106) 7.166 5.779 ( -6.047 -3.491 -1.222) 7.088 ======================= Grid point 366 (47/63) ======================= q-point: ( 0.31 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.383 ( 8.933 5.158 4.331) 11.188 1.468 ( 6.393 3.691 -3.939) 8.368 1.525 ( 9.003 5.198 3.723) 11.042 1.603 ( 7.373 4.257 -3.783) 9.317 2.761 ( -0.248 -0.143 1.394) 1.423 2.791 ( -0.256 -0.148 -1.413) 1.444 2.867 ( 0.922 0.532 1.342) 1.713 2.894 ( -0.100 -0.058 -1.244) 1.249 3.006 ( 16.276 9.397 5.361) 19.543 3.116 ( 18.749 10.825 -5.491) 22.335 3.438 ( 7.030 4.059 0.079) 8.118 3.445 ( 6.803 3.928 -0.555) 7.875 3.867 ( 3.024 1.746 5.016) 6.111 3.959 ( 4.505 2.601 -3.904) 6.504 5.581 ( -8.485 -4.899 1.131) 9.862 5.607 ( -8.471 -4.891 -1.356) 9.875 5.723 ( 0.933 0.539 0.495) 1.186 5.733 ( 1.019 0.588 -0.506) 1.281 ======================= Grid point 367 (48/63) ======================= q-point: ( 0.38 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.541 ( 4.700 2.713 4.736) 7.203 1.625 ( 6.306 3.641 -3.508) 8.083 1.700 ( 5.844 3.374 2.233) 7.108 1.746 ( 4.785 2.762 -2.221) 5.954 2.744 ( -0.981 -0.566 1.273) 1.704 2.773 ( -0.965 -0.557 -1.473) 1.846 2.886 ( 0.699 0.404 0.203) 0.833 2.890 ( -0.180 -0.104 -0.158) 0.261 3.299 ( 8.889 5.132 5.312) 11.557 3.411 ( 7.442 4.297 -5.606) 10.260 3.575 ( 4.031 2.327 0.381) 4.670 3.593 ( 4.537 2.619 -1.431) 5.430 4.023 ( 10.147 5.859 5.060) 12.763 4.110 ( 8.120 4.688 -3.530) 10.018 5.372 ( -9.130 -5.271 1.148) 10.605 5.399 ( -8.838 -5.102 -1.473) 10.311 5.742 ( 0.707 0.408 0.607) 1.017 5.755 ( 0.789 0.456 -0.593) 1.087 ======================= Grid point 368 (49/63) ======================= q-point: ( 0.46 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.613 ( 1.530 0.883 6.529) 6.764 1.730 ( 2.375 1.371 -4.925) 5.637 1.793 ( 2.033 1.174 1.411) 2.739 1.822 ( 1.640 0.947 -1.365) 2.334 2.724 ( -0.545 -0.315 1.351) 1.490 2.755 ( -0.460 -0.265 -1.581) 1.667 2.887 ( -0.092 -0.053 0.575) 0.584 2.898 ( 0.262 0.151 -0.521) 0.603 3.433 ( 2.815 1.625 4.565) 5.604 3.527 ( 2.913 1.682 -4.560) 5.666 3.618 ( 0.204 0.118 1.161) 1.185 3.648 ( 0.758 0.437 -1.656) 1.873 4.234 ( 5.471 3.159 3.405) 7.177 4.299 ( 6.247 3.607 -2.999) 7.813 5.187 ( -5.403 -3.120 2.100) 6.583 5.232 ( -4.409 -2.545 -2.306) 5.589 5.754 ( 0.266 0.154 0.685) 0.751 5.768 ( 0.299 0.173 -0.651) 0.737 ======================= Grid point 376 (50/63) ======================= q-point: ( 0.08 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( 1.386 2.401 16.806) 17.034 0.973 ( 7.091 12.282 9.618) 17.136 1.171 ( 5.473 9.479 -8.522) 13.871 1.300 ( 0.263 0.456 -14.972) 14.981 1.687 ( 16.712 28.946 6.402) 34.031 1.809 ( 12.964 22.454 -5.005) 26.406 2.725 ( 0.345 0.598 1.854) 1.979 2.758 ( 0.552 0.956 -1.369) 1.759 2.836 ( 1.028 1.780 3.165) 3.774 2.898 ( 0.495 0.858 -2.867) 3.034 3.034 ( 4.128 7.149 3.777) 9.078 3.111 ( 3.487 6.040 -3.730) 7.910 3.979 ( -4.998 -8.656 3.567) 10.613 4.043 ( -6.242 -10.811 -2.490) 12.730 5.680 ( 0.426 0.738 0.162) 0.868 5.683 ( 0.457 0.791 -0.143) 0.925 5.861 ( -0.180 -0.312 1.353) 1.400 5.891 ( -0.896 -1.551 -1.531) 2.357 ======================= Grid point 377 (51/63) ======================= q-point: ( 0.15 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( 6.089 5.879 10.870) 13.777 1.223 ( 6.621 9.661 2.393) 11.955 1.334 ( 2.698 6.404 -7.034) 9.888 1.387 ( 5.979 11.695 -5.983) 14.433 2.298 ( 20.861 22.208 1.701) 30.517 2.322 ( 19.921 19.119 -0.375) 27.614 2.737 ( 1.061 -0.501 2.208) 2.501 2.776 ( 0.850 0.073 -1.667) 1.872 2.878 ( 0.188 4.023 2.096) 4.540 2.919 ( -0.166 2.487 -1.901) 3.135 3.188 ( 6.084 5.434 2.114) 8.426 3.237 ( 4.880 4.278 -2.591) 6.988 3.864 ( -2.084 -2.668 2.262) 4.072 3.910 ( -1.714 -2.425 -1.952) 3.554 5.699 ( 0.498 1.257 0.284) 1.382 5.704 ( 0.717 1.064 -0.224) 1.302 5.801 ( -3.830 -4.298 0.735) 5.804 5.818 ( -3.488 -4.845 -0.911) 6.039 ======================= Grid point 378 (52/63) ======================= q-point: ( 0.23 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.275 ( 8.731 6.403 4.983) 11.919 1.376 ( 6.064 3.128 -4.646) 8.255 1.529 ( 4.399 14.228 3.221) 15.237 1.603 ( 4.176 12.584 -3.691) 13.763 2.719 ( 2.989 -1.284 1.687) 3.664 2.747 ( 6.927 2.124 -0.480) 7.261 2.825 ( 9.233 7.160 2.511) 11.950 2.880 ( 10.845 9.198 -2.086) 14.372 2.940 ( 4.695 9.804 0.063) 10.870 2.950 ( 2.342 7.178 -0.687) 7.581 3.354 ( 7.065 4.498 0.334) 8.382 3.369 ( 5.907 3.431 -1.085) 6.917 3.840 ( 0.953 -0.120 3.830) 3.949 3.914 ( 2.554 1.024 -3.182) 4.207 5.650 ( -6.348 -6.746 0.785) 9.296 5.666 ( -5.545 -6.973 -0.741) 8.939 5.727 ( 0.417 1.748 0.318) 1.825 5.736 ( 0.164 1.503 -0.559) 1.612 ======================= Grid point 379 (53/63) ======================= q-point: ( 0.31 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.466 ( 6.429 3.453 3.082) 7.922 1.527 ( 7.503 2.821 -2.863) 8.511 1.724 ( 1.945 12.721 2.761) 13.161 1.775 ( 1.450 11.432 -2.215) 11.734 2.721 ( 1.005 -2.591 1.623) 3.218 2.757 ( 0.266 -2.278 -1.892) 2.974 2.928 ( -1.225 3.439 0.674) 3.712 2.939 ( -1.715 4.947 -0.359) 5.248 3.189 ( 10.642 8.213 5.261) 14.436 3.304 ( 10.846 7.137 -6.131) 14.358 3.511 ( 5.970 3.053 0.130) 6.707 3.522 ( 6.765 3.402 -0.873) 7.622 3.916 ( 6.997 3.411 5.739) 9.671 4.015 ( 6.744 2.945 -4.004) 8.378 5.448 ( -7.610 -8.201 0.879) 11.222 5.469 ( -7.306 -8.630 -1.077) 11.358 5.753 ( 0.074 2.362 0.332) 2.386 5.761 ( 0.233 2.043 -0.401) 2.095 ======================= Grid point 380 (54/63) ======================= q-point: ( 0.38 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.572 ( 3.552 0.740 5.086) 6.248 1.665 ( 5.459 0.722 -4.005) 6.809 1.848 ( -1.061 10.138 1.695) 10.333 1.880 ( -1.467 9.216 -1.339) 9.428 2.712 ( 0.662 -1.800 1.023) 2.173 2.736 ( 0.129 -2.171 -1.298) 2.533 2.931 ( -2.219 3.682 1.187) 4.460 2.955 ( -2.410 5.301 -1.156) 5.937 3.385 ( 5.272 3.305 4.428) 7.637 3.475 ( 5.146 2.142 -4.206) 6.983 3.598 ( 2.005 -0.076 0.540) 2.078 3.620 ( 2.548 0.027 -1.471) 2.942 4.136 ( 9.909 4.988 3.398) 11.602 4.198 ( 9.109 3.948 -2.608) 10.265 5.235 ( -6.536 -8.024 1.146) 10.413 5.261 ( -5.474 -8.298 -1.369) 10.035 5.774 ( -0.602 2.564 0.330) 2.654 5.781 ( -0.324 2.052 -0.367) 2.110 ======================= Grid point 381 (55/63) ======================= q-point: ( 0.46 0.08 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( 0.700 -1.213 6.137) 6.295 1.718 ( 1.240 -2.148 -4.715) 5.327 1.890 ( -4.492 7.781 1.157) 9.059 1.913 ( -4.164 7.212 -0.968) 8.384 2.709 ( 0.500 -0.866 0.618) 1.175 2.725 ( 1.082 -1.875 -0.856) 2.328 2.930 ( -2.253 3.903 1.488) 4.746 2.961 ( -2.948 5.106 -1.524) 6.089 3.447 ( 0.101 -0.175 4.345) 4.350 3.539 ( 0.350 -0.606 -4.636) 4.688 3.604 ( 0.770 -1.333 1.626) 2.239 3.638 ( 0.811 -1.405 -1.693) 2.345 4.259 ( 0.335 -0.581 3.451) 3.515 4.328 ( 0.559 -0.968 -3.212) 3.401 5.118 ( 1.931 -3.345 1.999) 4.349 5.160 ( 2.472 -4.281 -2.034) 5.346 5.782 ( -1.360 2.355 0.326) 2.739 5.789 ( -1.023 1.772 -0.355) 2.077 ======================= Grid point 391 (56/63) ======================= q-point: ( 0.15 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.229 ( 5.217 9.035 5.212) 11.663 1.338 ( 2.787 4.827 -5.409) 7.767 1.579 ( 7.988 13.836 2.975) 16.251 1.642 ( 7.271 12.594 -3.107) 14.870 2.669 ( 7.261 12.577 1.592) 14.610 2.672 ( 2.837 4.915 0.786) 5.729 2.792 ( 2.324 4.025 -0.251) 4.655 2.808 ( 8.596 14.888 -1.373) 17.246 2.972 ( 3.337 5.781 0.893) 6.734 2.984 ( 2.319 4.017 -0.241) 4.644 3.308 ( 3.734 6.467 0.528) 7.486 3.329 ( 2.845 4.927 -1.495) 5.883 3.831 ( -0.302 -0.523 3.337) 3.391 3.896 ( 0.562 0.973 -2.783) 3.002 5.673 ( -4.317 -7.478 0.226) 8.637 5.677 ( -4.550 -7.881 -0.068) 9.100 5.732 ( 1.042 1.805 0.347) 2.113 5.743 ( 0.573 0.992 -0.687) 1.336 ======================= Grid point 392 (57/63) ======================= q-point: ( 0.23 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( 5.397 6.510 1.562) 8.599 1.447 ( 4.769 3.693 -2.165) 6.409 1.828 ( 3.749 14.241 2.546) 14.945 1.870 ( 3.551 12.937 -1.609) 13.511 2.683 ( 0.460 -1.559 2.053) 2.619 2.731 ( 0.292 -1.424 -2.579) 2.961 2.956 ( 2.997 4.795 3.161) 6.478 3.005 ( 1.093 5.545 -1.678) 5.896 3.129 ( 6.679 10.341 3.230) 12.727 3.210 ( 9.351 11.208 -4.801) 15.366 3.445 ( 5.142 4.257 -0.232) 6.680 3.447 ( 5.554 4.855 -0.394) 7.387 3.856 ( 3.018 2.134 5.277) 6.443 3.949 ( 3.614 2.578 -3.821) 5.857 5.482 ( -6.718 -9.808 0.386) 11.895 5.490 ( -6.203 -10.083 -0.468) 11.847 5.773 ( 0.844 2.635 0.105) 2.769 5.776 ( 0.748 2.284 -0.248) 2.416 ======================= Grid point 393 (58/63) ======================= q-point: ( 0.31 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.523 ( 3.181 2.104 2.747) 4.700 1.576 ( 5.566 1.766 -2.429) 6.324 1.993 ( -0.600 12.924 1.680) 13.046 2.020 ( -0.889 11.929 -0.915) 11.997 2.680 ( 0.886 -1.318 1.486) 2.175 2.716 ( 0.034 -1.582 -2.168) 2.684 3.009 ( -1.080 4.617 2.571) 5.393 3.056 ( -1.675 6.299 -2.035) 6.829 3.330 ( 5.571 5.641 3.385) 8.621 3.400 ( 5.756 2.672 -3.319) 7.161 3.554 ( 3.278 1.028 0.159) 3.439 3.570 ( 3.353 1.015 -1.437) 3.787 4.015 ( 9.566 6.408 3.922) 12.164 4.083 ( 7.811 4.006 -2.780) 9.208 5.256 ( -6.722 -10.647 0.499) 12.602 5.268 ( -6.543 -10.983 -0.627) 12.800 5.809 ( 0.104 2.617 0.027) 2.619 5.811 ( 0.061 3.113 -0.119) 3.116 ======================= Grid point 394 (59/63) ======================= q-point: ( 0.38 0.15 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.574 ( 1.713 -0.462 4.506) 4.842 1.656 ( 3.252 -1.602 -3.458) 5.010 2.073 ( -4.073 11.224 0.680) 11.960 2.083 ( -4.411 10.221 -0.337) 11.137 2.688 ( 1.071 -0.613 0.384) 1.293 2.702 ( -0.149 -1.167 -1.012) 1.552 3.026 ( -2.743 5.473 2.635) 6.665 3.078 ( -3.200 6.610 -2.507) 7.760 3.430 ( 2.211 1.043 3.583) 4.337 3.502 ( 3.773 0.626 -3.163) 4.963 3.575 ( 0.386 -1.994 0.706) 2.150 3.598 ( 1.383 -2.046 -1.354) 2.816 4.218 ( 5.352 3.237 2.604) 6.775 4.269 ( 6.673 2.928 -2.265) 7.631 5.062 ( -2.587 -8.637 0.760) 9.049 5.078 ( -1.547 -9.325 -0.808) 9.487 5.829 ( -0.823 2.478 0.197) 2.619 5.834 ( -1.059 3.065 -0.262) 3.253 ======================= Grid point 405 (60/63) ======================= q-point: ( 0.23 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.511 ( 1.633 2.828 0.720) 3.344 1.527 ( 2.540 4.400 -0.724) 5.132 2.074 ( 5.561 9.631 1.680) 11.248 2.098 ( 5.313 9.203 -0.756) 10.653 2.663 ( -0.198 -0.343 1.663) 1.710 2.706 ( -0.519 -0.898 -2.593) 2.793 3.043 ( 2.299 3.982 3.789) 5.958 3.111 ( 2.706 4.688 -2.819) 6.103 3.313 ( 4.262 7.382 1.951) 8.744 3.354 ( 2.252 3.901 -2.142) 4.988 3.524 ( 1.741 3.015 0.313) 3.496 3.542 ( 1.882 3.260 -1.713) 4.136 3.959 ( 4.982 8.629 4.142) 10.790 4.031 ( 3.377 5.850 -2.867) 7.338 5.260 ( -6.783 -11.748 0.404) 13.572 5.270 ( -6.662 -11.539 -0.490) 13.333 5.823 ( 1.250 2.165 0.162) 2.506 5.827 ( 1.486 2.575 -0.264) 2.985 ======================= Grid point 406 (61/63) ======================= q-point: ( 0.31 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 423 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.551 ( 0.912 0.744 2.367) 2.643 1.592 ( 2.401 -0.155 -1.632) 2.907 2.214 ( 0.203 8.433 1.177) 8.517 2.233 ( -0.226 8.758 -0.728) 8.791 2.668 ( 0.725 0.079 0.764) 1.056 2.694 ( -0.053 -0.688 -1.842) 1.967 3.114 ( -0.033 5.610 3.840) 6.799 3.186 ( -0.667 6.349 -3.265) 7.171 3.400 ( 1.660 0.520 1.803) 2.506 3.435 ( 4.109 1.482 -1.504) 4.620 3.554 ( 0.345 -0.789 0.225) 0.890 3.564 ( 0.237 -1.125 -0.802) 1.402 4.165 ( 6.320 7.918 1.197) 10.202 4.186 ( 6.994 6.238 -0.851) 9.410 5.029 ( -5.309 -11.334 0.475) 12.525 5.039 ( -5.655 -11.153 -0.539) 12.516 5.859 ( 0.294 2.125 0.532) 2.211 5.870 ( 0.350 2.558 -0.583) 2.647 ======================= Grid point 407 (62/63) ======================= q-point: ( 0.38 0.23 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.562 ( 0.272 -0.472 2.928) 2.979 1.611 ( 1.375 -2.383 -1.886) 3.335 2.257 ( -3.816 6.608 0.902) 7.684 2.274 ( -4.407 7.634 -0.737) 8.845 2.680 ( 0.199 -0.345 -0.144) 0.424 2.688 ( 0.174 -0.301 -0.921) 0.985 3.144 ( -3.395 5.881 3.502) 7.640 3.212 ( -3.636 6.298 -3.199) 7.945 3.418 ( 1.338 -2.318 3.409) 4.334 3.489 ( 1.502 -2.601 -3.565) 4.661 3.540 ( 0.331 -0.575 0.930) 1.143 3.556 ( 0.851 -1.474 -0.753) 1.861 4.274 ( -1.337 2.317 1.957) 3.314 4.311 ( -0.679 1.177 -1.661) 2.146 4.909 ( 3.573 -6.724 -0.015) 7.614 4.909 ( 3.767 -5.990 -0.015) 7.076 5.873 ( -0.934 1.618 0.679) 1.988 5.887 ( -1.126 1.950 -0.705) 2.360 ======================= Grid point 420 (63/63) ======================= q-point: ( 0.31 0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.11e-04 2.11e-04 2.84e-04 2.84e-04 Number of triplets: 231 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( 0.227 0.393 1.415) 1.487 1.579 ( -0.427 -0.739 -0.404) 0.944 2.327 ( 1.604 2.778 1.455) 3.523 2.356 ( 1.808 3.132 -1.361) 3.864 2.675 ( 0.259 0.448 -0.187) 0.550 2.685 ( -0.203 -0.352 -1.130) 1.201 3.226 ( 2.810 4.867 3.845) 6.810 3.293 ( 1.642 2.845 -2.278) 3.997 3.378 ( -0.600 -1.039 1.997) 2.330 3.434 ( -1.050 -1.819 -3.065) 3.716 3.540 ( -0.153 -0.265 0.299) 0.427 3.543 ( -0.369 -0.639 -0.243) 0.777 4.305 ( 2.933 5.080 0.779) 5.917 4.317 ( 2.858 4.951 -0.405) 5.731 4.835 ( -3.633 -6.292 0.426) 7.278 4.845 ( -3.920 -6.790 -0.529) 7.858 5.890 ( 0.471 0.815 0.855) 1.272 5.907 ( 0.563 0.975 -0.857) 1.415 =================== 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 3/15210 10.0 296.807 296.807 181.400 -0.000 0.000 -0.000 3/15210 20.0 126.536 126.536 68.680 0.000 0.000 -0.000 3/15210 30.0 59.279 59.279 26.055 0.000 0.000 -0.000 3/15210 40.0 36.798 36.798 13.643 0.000 0.000 -0.000 3/15210 50.0 26.611 26.611 8.887 0.000 0.000 -0.000 3/15210 60.0 20.875 20.875 6.553 0.000 0.000 -0.000 3/15210 70.0 17.219 17.219 5.200 0.000 0.000 -0.000 3/15210 80.0 14.691 14.691 4.324 0.000 0.000 -0.000 3/15210 90.0 12.838 12.838 3.710 0.000 0.000 -0.000 3/15210 100.0 11.418 11.418 3.257 0.000 0.000 -0.000 3/15210 110.0 10.293 10.293 2.906 0.000 0.000 -0.000 3/15210 120.0 9.379 9.379 2.627 0.000 0.000 -0.000 3/15210 130.0 8.619 8.619 2.399 0.000 0.000 -0.000 3/15210 140.0 7.977 7.977 2.210 0.000 0.000 -0.000 3/15210 150.0 7.427 7.427 2.049 0.000 0.000 -0.000 3/15210 160.0 6.950 6.950 1.910 0.000 0.000 -0.000 3/15210 170.0 6.532 6.532 1.790 0.000 0.000 -0.000 3/15210 180.0 6.163 6.163 1.685 0.000 0.000 -0.000 3/15210 190.0 5.834 5.834 1.591 0.000 0.000 -0.000 3/15210 200.0 5.539 5.539 1.508 0.000 0.000 -0.000 3/15210 210.0 5.273 5.273 1.433 0.000 0.000 -0.000 3/15210 220.0 5.032 5.032 1.366 0.000 0.000 -0.000 3/15210 230.0 4.812 4.812 1.304 0.000 0.000 -0.000 3/15210 240.0 4.610 4.610 1.249 0.000 0.000 -0.000 3/15210 250.0 4.426 4.426 1.197 0.000 0.000 -0.000 3/15210 260.0 4.255 4.255 1.150 0.000 0.000 -0.000 3/15210 270.0 4.098 4.098 1.107 0.000 0.000 -0.000 3/15210 280.0 3.951 3.951 1.066 0.000 0.000 -0.000 3/15210 290.0 3.815 3.815 1.029 0.000 0.000 -0.000 3/15210 300.0 3.688 3.688 0.994 0.000 0.000 -0.000 3/15210 310.0 3.570 3.570 0.962 0.000 0.000 -0.000 3/15210 320.0 3.458 3.458 0.931 0.000 0.000 -0.000 3/15210 330.0 3.354 3.354 0.903 0.000 0.000 -0.000 3/15210 340.0 3.256 3.256 0.876 0.000 0.000 -0.000 3/15210 350.0 3.163 3.163 0.851 0.000 0.000 -0.000 3/15210 360.0 3.075 3.075 0.827 0.000 0.000 -0.000 3/15210 370.0 2.993 2.993 0.804 0.000 0.000 -0.000 3/15210 380.0 2.914 2.914 0.783 0.000 0.000 -0.000 3/15210 390.0 2.840 2.840 0.763 0.000 0.000 -0.000 3/15210 400.0 2.769 2.769 0.743 0.000 0.000 -0.000 3/15210 410.0 2.702 2.702 0.725 0.000 0.000 -0.000 3/15210 420.0 2.638 2.638 0.708 0.000 0.000 -0.000 3/15210 430.0 2.577 2.577 0.691 0.000 0.000 -0.000 3/15210 440.0 2.519 2.519 0.676 0.000 0.000 -0.000 3/15210 450.0 2.463 2.463 0.661 0.000 0.000 -0.000 3/15210 460.0 2.410 2.410 0.646 0.000 0.000 -0.000 3/15210 470.0 2.359 2.359 0.632 0.000 0.000 -0.000 3/15210 480.0 2.310 2.310 0.619 0.000 0.000 -0.000 3/15210 490.0 2.263 2.263 0.606 0.000 0.000 -0.000 3/15210 500.0 2.218 2.218 0.594 0.000 0.000 -0.000 3/15210 510.0 2.175 2.175 0.583 0.000 0.000 -0.000 3/15210 520.0 2.133 2.133 0.571 0.000 0.000 -0.000 3/15210 530.0 2.093 2.093 0.561 0.000 0.000 -0.000 3/15210 540.0 2.055 2.055 0.550 0.000 0.000 -0.000 3/15210 550.0 2.017 2.017 0.540 0.000 0.000 -0.000 3/15210 560.0 1.982 1.982 0.531 0.000 0.000 -0.000 3/15210 570.0 1.947 1.947 0.521 0.000 0.000 -0.000 3/15210 580.0 1.914 1.914 0.512 0.000 0.000 -0.000 3/15210 590.0 1.881 1.881 0.504 0.000 0.000 -0.000 3/15210 600.0 1.850 1.850 0.495 0.000 0.000 -0.000 3/15210 610.0 1.820 1.820 0.487 0.000 0.000 -0.000 3/15210 620.0 1.791 1.791 0.479 0.000 0.000 -0.000 3/15210 630.0 1.762 1.762 0.472 0.000 0.000 -0.000 3/15210 640.0 1.735 1.735 0.464 0.000 0.000 -0.000 3/15210 650.0 1.709 1.709 0.457 0.000 0.000 -0.000 3/15210 660.0 1.683 1.683 0.450 0.000 0.000 -0.000 3/15210 670.0 1.658 1.658 0.444 0.000 0.000 -0.000 3/15210 680.0 1.634 1.634 0.437 0.000 0.000 -0.000 3/15210 690.0 1.610 1.610 0.431 0.000 0.000 -0.000 3/15210 700.0 1.587 1.587 0.425 0.000 0.000 -0.000 3/15210 710.0 1.565 1.565 0.419 0.000 0.000 -0.000 3/15210 720.0 1.543 1.543 0.413 0.000 0.000 -0.000 3/15210 730.0 1.522 1.522 0.407 0.000 0.000 -0.000 3/15210 740.0 1.502 1.502 0.402 0.000 0.000 -0.000 3/15210 750.0 1.482 1.482 0.396 0.000 0.000 -0.000 3/15210 760.0 1.462 1.462 0.391 0.000 0.000 -0.000 3/15210 770.0 1.444 1.444 0.386 0.000 0.000 -0.000 3/15210 780.0 1.425 1.425 0.381 0.000 0.000 -0.000 3/15210 790.0 1.407 1.407 0.376 0.000 0.000 -0.000 3/15210 800.0 1.390 1.390 0.372 0.000 0.000 -0.000 3/15210 810.0 1.373 1.373 0.367 0.000 0.000 -0.000 3/15210 820.0 1.356 1.356 0.362 0.000 0.000 -0.000 3/15210 830.0 1.340 1.340 0.358 0.000 0.000 -0.000 3/15210 840.0 1.324 1.324 0.354 0.000 0.000 -0.000 3/15210 850.0 1.308 1.308 0.350 0.000 0.000 -0.000 3/15210 860.0 1.293 1.293 0.346 0.000 0.000 -0.000 3/15210 870.0 1.278 1.278 0.342 0.000 0.000 -0.000 3/15210 880.0 1.264 1.264 0.338 0.000 0.000 -0.000 3/15210 890.0 1.250 1.250 0.334 0.000 0.000 -0.000 3/15210 900.0 1.236 1.236 0.330 0.000 0.000 -0.000 3/15210 910.0 1.222 1.222 0.327 0.000 0.000 -0.000 3/15210 920.0 1.209 1.209 0.323 0.000 0.000 -0.000 3/15210 930.0 1.196 1.196 0.320 0.000 0.000 -0.000 3/15210 940.0 1.184 1.184 0.316 0.000 0.000 -0.000 3/15210 950.0 1.171 1.171 0.313 0.000 0.000 -0.000 3/15210 960.0 1.159 1.159 0.310 0.000 0.000 -0.000 3/15210 970.0 1.147 1.147 0.307 0.000 0.000 -0.000 3/15210 980.0 1.135 1.135 0.303 0.000 0.000 -0.000 3/15210 990.0 1.124 1.124 0.300 0.000 0.000 -0.000 3/15210 1000.0 1.113 1.113 0.297 0.000 0.000 -0.000 3/15210 Thermal conductivity related properties were written into "kappa-m13135.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:22:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|