----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 17:44:49]------------------------- Compiled with OpenMP support (max 32 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-62m (189) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.022818710030160 0.000000000000000 0.000000000000000 b -4.011409355015080 6.947964812843218 0.000000000000000 c 0.000000000000000 0.000000000000000 4.604740550000000 Atomic positions (fractional): *1 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 *2 Ba 0.66666666666667 0.33333333333333 0.00000000000000 137.327 3 Ba 0.33333333333333 0.66666666666667 0.00000000000000 137.327 *4 Cl 0.00000000000000 0.74380801245966 0.00000000000000 35.453 *5 Cl 0.58916375224637 0.58916375224637 0.50000000000000 35.453 6 Cl 0.41083624775363 0.00000000000000 0.50000000000000 35.453 7 Cl 0.25619198754034 0.25619198754034 0.00000000000000 35.453 8 Cl 0.00000000000000 0.41083624775363 0.50000000000000 35.453 9 Cl 0.74380801245966 0.00000000000000 0.00000000000000 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.022818710030160 0.000000000000000 0.000000000000000 b -4.011409355015080 6.947964812843218 0.000000000000000 c 0.000000000000000 0.000000000000000 4.604740550000000 Atomic positions (fractional): *1 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 > 1 *2 Ba 0.66666666666667 0.33333333333333 0.00000000000000 137.327 > 2 3 Ba 0.33333333333333 0.66666666666667 0.00000000000000 137.327 > 3 *4 Cl 0.00000000000000 0.74380801245966 0.00000000000000 35.453 > 4 *5 Cl 0.58916375224637 0.58916375224637 0.50000000000000 35.453 > 5 6 Cl 0.41083624775363 0.00000000000000 0.50000000000000 35.453 > 6 7 Cl 0.25619198754034 0.25619198754034 0.00000000000000 35.453 > 7 8 Cl 0.00000000000000 0.41083624775363 0.50000000000000 35.453 > 8 9 Cl 0.74380801245966 0.00000000000000 0.00000000000000 35.453 > 9 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.045637420060320 0.000000000000000 0.000000000000000 b -8.022818710030160 13.895929625686437 0.000000000000000 c 0.000000000000000 0.000000000000000 18.418962199999999 Atomic positions (fractional): *1 Ba 0.00000000000000 0.00000000000000 0.12500000000000 137.327 > 1 2 Ba 0.50000000000000 0.00000000000000 0.12500000000000 137.327 > 1 3 Ba 0.00000000000000 0.50000000000000 0.12500000000000 137.327 > 1 4 Ba 0.50000000000000 0.50000000000000 0.12500000000000 137.327 > 1 5 Ba 0.00000000000000 0.00000000000000 0.37500000000000 137.327 > 1 6 Ba 0.50000000000000 0.00000000000000 0.37500000000000 137.327 > 1 7 Ba 0.00000000000000 0.50000000000000 0.37500000000000 137.327 > 1 8 Ba 0.50000000000000 0.50000000000000 0.37500000000000 137.327 > 1 9 Ba 0.00000000000000 0.00000000000000 0.62500000000000 137.327 > 1 10 Ba 0.50000000000000 0.00000000000000 0.62500000000000 137.327 > 1 11 Ba 0.00000000000000 0.50000000000000 0.62500000000000 137.327 > 1 12 Ba 0.50000000000000 0.50000000000000 0.62500000000000 137.327 > 1 13 Ba 0.00000000000000 0.00000000000000 0.87500000000000 137.327 > 1 14 Ba 0.50000000000000 0.00000000000000 0.87500000000000 137.327 > 1 15 Ba 0.00000000000000 0.50000000000000 0.87500000000000 137.327 > 1 16 Ba 0.50000000000000 0.50000000000000 0.87500000000000 137.327 > 1 *17 Ba 0.33333333333333 0.16666666666667 0.00000000000000 137.327 > 2 18 Ba 0.83333333333333 0.16666666666667 0.00000000000000 137.327 > 2 19 Ba 0.33333333333333 0.66666666666667 0.00000000000000 137.327 > 2 20 Ba 0.83333333333333 0.66666666666667 0.00000000000000 137.327 > 2 21 Ba 0.33333333333333 0.16666666666667 0.25000000000000 137.327 > 2 22 Ba 0.83333333333333 0.16666666666667 0.25000000000000 137.327 > 2 23 Ba 0.33333333333333 0.66666666666667 0.25000000000000 137.327 > 2 24 Ba 0.83333333333333 0.66666666666667 0.25000000000000 137.327 > 2 25 Ba 0.33333333333333 0.16666666666667 0.50000000000000 137.327 > 2 26 Ba 0.83333333333333 0.16666666666667 0.50000000000000 137.327 > 2 27 Ba 0.33333333333333 0.66666666666667 0.50000000000000 137.327 > 2 28 Ba 0.83333333333333 0.66666666666667 0.50000000000000 137.327 > 2 29 Ba 0.33333333333333 0.16666666666667 0.75000000000000 137.327 > 2 30 Ba 0.83333333333333 0.16666666666667 0.75000000000000 137.327 > 2 31 Ba 0.33333333333333 0.66666666666667 0.75000000000000 137.327 > 2 32 Ba 0.83333333333333 0.66666666666667 0.75000000000000 137.327 > 2 33 Ba 0.16666666666667 0.33333333333333 0.00000000000000 137.327 > 3 34 Ba 0.66666666666667 0.33333333333333 0.00000000000000 137.327 > 3 35 Ba 0.16666666666667 0.83333333333333 0.00000000000000 137.327 > 3 36 Ba 0.66666666666667 0.83333333333333 0.00000000000000 137.327 > 3 37 Ba 0.16666666666667 0.33333333333333 0.25000000000000 137.327 > 3 38 Ba 0.66666666666667 0.33333333333333 0.25000000000000 137.327 > 3 39 Ba 0.16666666666667 0.83333333333333 0.25000000000000 137.327 > 3 40 Ba 0.66666666666667 0.83333333333333 0.25000000000000 137.327 > 3 41 Ba 0.16666666666667 0.33333333333333 0.50000000000000 137.327 > 3 42 Ba 0.66666666666667 0.33333333333333 0.50000000000000 137.327 > 3 43 Ba 0.16666666666667 0.83333333333333 0.50000000000000 137.327 > 3 44 Ba 0.66666666666667 0.83333333333333 0.50000000000000 137.327 > 3 45 Ba 0.16666666666667 0.33333333333333 0.75000000000000 137.327 > 3 46 Ba 0.66666666666667 0.33333333333333 0.75000000000000 137.327 > 3 47 Ba 0.16666666666667 0.83333333333333 0.75000000000000 137.327 > 3 48 Ba 0.66666666666667 0.83333333333333 0.75000000000000 137.327 > 3 *49 Cl 0.00000000000000 0.37190400622983 0.00000000000000 35.453 > 4 50 Cl 0.50000000000000 0.37190400622983 0.00000000000000 35.453 > 4 51 Cl 0.00000000000000 0.87190400622983 0.00000000000000 35.453 > 4 52 Cl 0.50000000000000 0.87190400622983 0.00000000000000 35.453 > 4 53 Cl 0.00000000000000 0.37190400622983 0.25000000000000 35.453 > 4 54 Cl 0.50000000000000 0.37190400622983 0.25000000000000 35.453 > 4 55 Cl 0.00000000000000 0.87190400622983 0.25000000000000 35.453 > 4 56 Cl 0.50000000000000 0.87190400622983 0.25000000000000 35.453 > 4 57 Cl 0.00000000000000 0.37190400622983 0.50000000000000 35.453 > 4 58 Cl 0.50000000000000 0.37190400622983 0.50000000000000 35.453 > 4 59 Cl 0.00000000000000 0.87190400622983 0.50000000000000 35.453 > 4 60 Cl 0.50000000000000 0.87190400622983 0.50000000000000 35.453 > 4 61 Cl 0.00000000000000 0.37190400622983 0.75000000000000 35.453 > 4 62 Cl 0.50000000000000 0.37190400622983 0.75000000000000 35.453 > 4 63 Cl 0.00000000000000 0.87190400622983 0.75000000000000 35.453 > 4 64 Cl 0.50000000000000 0.87190400622983 0.75000000000000 35.453 > 4 *65 Cl 0.29458187612319 0.29458187612319 0.12500000000000 35.453 > 5 66 Cl 0.79458187612319 0.29458187612319 0.12500000000000 35.453 > 5 67 Cl 0.29458187612319 0.79458187612319 0.12500000000000 35.453 > 5 68 Cl 0.79458187612319 0.79458187612319 0.12500000000000 35.453 > 5 69 Cl 0.29458187612319 0.29458187612319 0.37500000000000 35.453 > 5 70 Cl 0.79458187612319 0.29458187612319 0.37500000000000 35.453 > 5 71 Cl 0.29458187612319 0.79458187612319 0.37500000000000 35.453 > 5 72 Cl 0.79458187612319 0.79458187612319 0.37500000000000 35.453 > 5 73 Cl 0.29458187612319 0.29458187612319 0.62500000000000 35.453 > 5 74 Cl 0.79458187612319 0.29458187612319 0.62500000000000 35.453 > 5 75 Cl 0.29458187612319 0.79458187612319 0.62500000000000 35.453 > 5 76 Cl 0.79458187612319 0.79458187612319 0.62500000000000 35.453 > 5 77 Cl 0.29458187612319 0.29458187612319 0.87500000000000 35.453 > 5 78 Cl 0.79458187612319 0.29458187612319 0.87500000000000 35.453 > 5 79 Cl 0.29458187612319 0.79458187612319 0.87500000000000 35.453 > 5 80 Cl 0.79458187612319 0.79458187612319 0.87500000000000 35.453 > 5 81 Cl 0.20541812387681 0.00000000000000 0.12500000000000 35.453 > 6 82 Cl 0.70541812387681 0.00000000000000 0.12500000000000 35.453 > 6 83 Cl 0.20541812387681 0.50000000000000 0.12500000000000 35.453 > 6 84 Cl 0.70541812387681 0.50000000000000 0.12500000000000 35.453 > 6 85 Cl 0.20541812387681 0.00000000000000 0.37500000000000 35.453 > 6 86 Cl 0.70541812387681 0.00000000000000 0.37500000000000 35.453 > 6 87 Cl 0.20541812387681 0.50000000000000 0.37500000000000 35.453 > 6 88 Cl 0.70541812387681 0.50000000000000 0.37500000000000 35.453 > 6 89 Cl 0.20541812387681 0.00000000000000 0.62500000000000 35.453 > 6 90 Cl 0.70541812387681 0.00000000000000 0.62500000000000 35.453 > 6 91 Cl 0.20541812387681 0.50000000000000 0.62500000000000 35.453 > 6 92 Cl 0.70541812387681 0.50000000000000 0.62500000000000 35.453 > 6 93 Cl 0.20541812387681 0.00000000000000 0.87500000000000 35.453 > 6 94 Cl 0.70541812387681 0.00000000000000 0.87500000000000 35.453 > 6 95 Cl 0.20541812387681 0.50000000000000 0.87500000000000 35.453 > 6 96 Cl 0.70541812387681 0.50000000000000 0.87500000000000 35.453 > 6 97 Cl 0.12809599377017 0.12809599377017 0.00000000000000 35.453 > 7 98 Cl 0.62809599377017 0.12809599377017 0.00000000000000 35.453 > 7 99 Cl 0.12809599377017 0.62809599377017 0.00000000000000 35.453 > 7 100 Cl 0.62809599377017 0.62809599377017 0.00000000000000 35.453 > 7 101 Cl 0.12809599377017 0.12809599377017 0.25000000000000 35.453 > 7 102 Cl 0.62809599377017 0.12809599377017 0.25000000000000 35.453 > 7 103 Cl 0.12809599377017 0.62809599377017 0.25000000000000 35.453 > 7 104 Cl 0.62809599377017 0.62809599377017 0.25000000000000 35.453 > 7 105 Cl 0.12809599377017 0.12809599377017 0.50000000000000 35.453 > 7 106 Cl 0.62809599377017 0.12809599377017 0.50000000000000 35.453 > 7 107 Cl 0.12809599377017 0.62809599377017 0.50000000000000 35.453 > 7 108 Cl 0.62809599377017 0.62809599377017 0.50000000000000 35.453 > 7 109 Cl 0.12809599377017 0.12809599377017 0.75000000000000 35.453 > 7 110 Cl 0.62809599377017 0.12809599377017 0.75000000000000 35.453 > 7 111 Cl 0.12809599377017 0.62809599377017 0.75000000000000 35.453 > 7 112 Cl 0.62809599377017 0.62809599377017 0.75000000000000 35.453 > 7 113 Cl 0.00000000000000 0.20541812387681 0.12500000000000 35.453 > 8 114 Cl 0.50000000000000 0.20541812387681 0.12500000000000 35.453 > 8 115 Cl 0.00000000000000 0.70541812387681 0.12500000000000 35.453 > 8 116 Cl 0.50000000000000 0.70541812387681 0.12500000000000 35.453 > 8 117 Cl 0.00000000000000 0.20541812387681 0.37500000000000 35.453 > 8 118 Cl 0.50000000000000 0.20541812387681 0.37500000000000 35.453 > 8 119 Cl 0.00000000000000 0.70541812387681 0.37500000000000 35.453 > 8 120 Cl 0.50000000000000 0.70541812387681 0.37500000000000 35.453 > 8 121 Cl 0.00000000000000 0.20541812387681 0.62500000000000 35.453 > 8 122 Cl 0.50000000000000 0.20541812387681 0.62500000000000 35.453 > 8 123 Cl 0.00000000000000 0.70541812387681 0.62500000000000 35.453 > 8 124 Cl 0.50000000000000 0.70541812387681 0.62500000000000 35.453 > 8 125 Cl 0.00000000000000 0.20541812387681 0.87500000000000 35.453 > 8 126 Cl 0.50000000000000 0.20541812387681 0.87500000000000 35.453 > 8 127 Cl 0.00000000000000 0.70541812387681 0.87500000000000 35.453 > 8 128 Cl 0.50000000000000 0.70541812387681 0.87500000000000 35.453 > 8 129 Cl 0.37190400622983 0.00000000000000 0.00000000000000 35.453 > 9 130 Cl 0.87190400622983 0.00000000000000 0.00000000000000 35.453 > 9 131 Cl 0.37190400622983 0.50000000000000 0.00000000000000 35.453 > 9 132 Cl 0.87190400622983 0.50000000000000 0.00000000000000 35.453 > 9 133 Cl 0.37190400622983 0.00000000000000 0.25000000000000 35.453 > 9 134 Cl 0.87190400622983 0.00000000000000 0.25000000000000 35.453 > 9 135 Cl 0.37190400622983 0.50000000000000 0.25000000000000 35.453 > 9 136 Cl 0.87190400622983 0.50000000000000 0.25000000000000 35.453 > 9 137 Cl 0.37190400622983 0.00000000000000 0.50000000000000 35.453 > 9 138 Cl 0.87190400622983 0.00000000000000 0.50000000000000 35.453 > 9 139 Cl 0.37190400622983 0.50000000000000 0.50000000000000 35.453 > 9 140 Cl 0.87190400622983 0.50000000000000 0.50000000000000 35.453 > 9 141 Cl 0.37190400622983 0.00000000000000 0.75000000000000 35.453 > 9 142 Cl 0.87190400622983 0.00000000000000 0.75000000000000 35.453 > 9 143 Cl 0.37190400622983 0.50000000000000 0.75000000000000 35.453 > 9 144 Cl 0.87190400622983 0.50000000000000 0.75000000000000 35.453 > 9 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4177199 -0.0000000 0.0000000 0.0000000 3.4177199 0.0000000 0.0000000 0.0000000 3.3259220 -------------------------- Born effective charges -------------------------- 1 Ba 2.5220367 -0.0000000 0.0000000 -0.0000000 2.5220367 0.0000000 0.0000000 0.0000000 2.9066608 2 Ba 2.8030690 -0.0264976 0.0000000 0.0264976 2.8030690 0.0000000 0.0000000 0.0000000 2.3942816 3 Ba 2.8030690 0.0264976 0.0000000 -0.0264976 2.8030690 0.0000000 0.0000000 0.0000000 2.3942816 4 Cl -1.3411369 0.0976472 0.0000000 0.0976472 -1.4538901 0.0000000 0.0000000 0.0000000 -1.1662822 5 Cl -1.3911703 0.1373382 0.0000000 0.1373382 -1.2325858 0.0000000 0.0000000 0.0000000 -1.3987925 6 Cl -1.1532936 0.0000000 0.0000000 -0.0000000 -1.4704626 0.0000000 0.0000000 0.0000000 -1.3987925 7 Cl -1.3411369 -0.0976472 0.0000000 -0.0976472 -1.4538901 0.0000000 0.0000000 0.0000000 -1.1662822 8 Cl -1.3911703 -0.1373382 0.0000000 -0.1373382 -1.2325858 0.0000000 0.0000000 0.0000000 -1.3987925 9 Cl -1.5102668 0.0000000 0.0000000 -0.0000000 -1.2847602 0.0000000 0.0000000 0.0000000 -1.1662822 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 6426/6426 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 582 Number of blocks in projector: 312 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 7 --- Eigsh_solver_block: 1 / 7 --- Block_size: 318 Use standard eigh solver. --- Eigsh_solver_block: 2 / 7 --- Block_size: 153 Use standard eigh solver. --- Eigsh_solver_block: 3 / 7 --- Block_size: 107 Use standard eigh solver. --- Eigsh_solver_block: 4 / 7 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 5 / 7 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 7 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 7 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (582, 571), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (107, 103), data: True |-- (153, 153), data: True |-- (318, 311), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.021 Solver_block: 100 / 160 - Time: 0.239 Solver_block: 160 / 160 - Time: 0.138 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.401 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 6426/6426 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 582 Number of blocks in projector: 312 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 7 --- Eigsh_solver_block: 1 / 7 --- Block_size: 318 Use standard eigh solver. --- Eigsh_solver_block: 2 / 7 --- Block_size: 153 Use standard eigh solver. --- Eigsh_solver_block: 3 / 7 --- Block_size: 107 Use standard eigh solver. --- Eigsh_solver_block: 4 / 7 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 5 / 7 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 7 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 7 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (582, 571), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (107, 103), data: True |-- (153, 153), data: True |-- (318, 311), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 17:45:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:45:01]------------------------- Compiled with OpenMP support (max 32 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-62m (189) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.022818710030160 0.000000000000000 0.000000000000000 b -4.011409355015080 6.947964812843218 0.000000000000000 c 0.000000000000000 0.000000000000000 4.604740550000000 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 2 Ba 0.66666666666667 0.33333333333333 0.00000000000000 137.327 3 Ba 0.33333333333333 0.66666666666667 0.00000000000000 137.327 4 Cl 0.00000000000000 0.74380801245966 0.00000000000000 35.453 5 Cl 0.58916375224637 0.58916375224637 0.50000000000000 35.453 6 Cl 0.41083624775363 0.00000000000000 0.50000000000000 35.453 7 Cl 0.25619198754034 0.25619198754034 0.00000000000000 35.453 8 Cl 0.00000000000000 0.41083624775363 0.50000000000000 35.453 9 Cl 0.74380801245966 0.00000000000000 0.00000000000000 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.045637420060320 0.000000000000000 0.000000000000000 b -8.022818710030160 13.895929625686437 0.000000000000000 c 0.000000000000000 0.000000000000000 18.418962199999999 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.12500000000000 137.327 > 1 2 Ba 0.50000000000000 0.00000000000000 0.12500000000000 137.327 > 1 3 Ba 0.00000000000000 0.50000000000000 0.12500000000000 137.327 > 1 4 Ba 0.50000000000000 0.50000000000000 0.12500000000000 137.327 > 1 5 Ba 0.00000000000000 0.00000000000000 0.37500000000000 137.327 > 1 6 Ba 0.50000000000000 0.00000000000000 0.37500000000000 137.327 > 1 7 Ba 0.00000000000000 0.50000000000000 0.37500000000000 137.327 > 1 8 Ba 0.50000000000000 0.50000000000000 0.37500000000000 137.327 > 1 9 Ba 0.00000000000000 0.00000000000000 0.62500000000000 137.327 > 1 10 Ba 0.50000000000000 0.00000000000000 0.62500000000000 137.327 > 1 11 Ba 0.00000000000000 0.50000000000000 0.62500000000000 137.327 > 1 12 Ba 0.50000000000000 0.50000000000000 0.62500000000000 137.327 > 1 13 Ba 0.00000000000000 0.00000000000000 0.87500000000000 137.327 > 1 14 Ba 0.50000000000000 0.00000000000000 0.87500000000000 137.327 > 1 15 Ba 0.00000000000000 0.50000000000000 0.87500000000000 137.327 > 1 16 Ba 0.50000000000000 0.50000000000000 0.87500000000000 137.327 > 1 17 Ba 0.33333333333333 0.16666666666667 0.00000000000000 137.327 > 17 18 Ba 0.83333333333333 0.16666666666667 0.00000000000000 137.327 > 17 19 Ba 0.33333333333333 0.66666666666667 0.00000000000000 137.327 > 17 20 Ba 0.83333333333333 0.66666666666667 0.00000000000000 137.327 > 17 21 Ba 0.33333333333333 0.16666666666667 0.25000000000000 137.327 > 17 22 Ba 0.83333333333333 0.16666666666667 0.25000000000000 137.327 > 17 23 Ba 0.33333333333333 0.66666666666667 0.25000000000000 137.327 > 17 24 Ba 0.83333333333333 0.66666666666667 0.25000000000000 137.327 > 17 25 Ba 0.33333333333333 0.16666666666667 0.50000000000000 137.327 > 17 26 Ba 0.83333333333333 0.16666666666667 0.50000000000000 137.327 > 17 27 Ba 0.33333333333333 0.66666666666667 0.50000000000000 137.327 > 17 28 Ba 0.83333333333333 0.66666666666667 0.50000000000000 137.327 > 17 29 Ba 0.33333333333333 0.16666666666667 0.75000000000000 137.327 > 17 30 Ba 0.83333333333333 0.16666666666667 0.75000000000000 137.327 > 17 31 Ba 0.33333333333333 0.66666666666667 0.75000000000000 137.327 > 17 32 Ba 0.83333333333333 0.66666666666667 0.75000000000000 137.327 > 17 33 Ba 0.16666666666667 0.33333333333333 0.00000000000000 137.327 > 33 34 Ba 0.66666666666667 0.33333333333333 0.00000000000000 137.327 > 33 35 Ba 0.16666666666667 0.83333333333333 0.00000000000000 137.327 > 33 36 Ba 0.66666666666667 0.83333333333333 0.00000000000000 137.327 > 33 37 Ba 0.16666666666667 0.33333333333333 0.25000000000000 137.327 > 33 38 Ba 0.66666666666667 0.33333333333333 0.25000000000000 137.327 > 33 39 Ba 0.16666666666667 0.83333333333333 0.25000000000000 137.327 > 33 40 Ba 0.66666666666667 0.83333333333333 0.25000000000000 137.327 > 33 41 Ba 0.16666666666667 0.33333333333333 0.50000000000000 137.327 > 33 42 Ba 0.66666666666667 0.33333333333333 0.50000000000000 137.327 > 33 43 Ba 0.16666666666667 0.83333333333333 0.50000000000000 137.327 > 33 44 Ba 0.66666666666667 0.83333333333333 0.50000000000000 137.327 > 33 45 Ba 0.16666666666667 0.33333333333333 0.75000000000000 137.327 > 33 46 Ba 0.66666666666667 0.33333333333333 0.75000000000000 137.327 > 33 47 Ba 0.16666666666667 0.83333333333333 0.75000000000000 137.327 > 33 48 Ba 0.66666666666667 0.83333333333333 0.75000000000000 137.327 > 33 49 Cl 0.00000000000000 0.37190400622983 0.00000000000000 35.453 > 49 50 Cl 0.50000000000000 0.37190400622983 0.00000000000000 35.453 > 49 51 Cl 0.00000000000000 0.87190400622983 0.00000000000000 35.453 > 49 52 Cl 0.50000000000000 0.87190400622983 0.00000000000000 35.453 > 49 53 Cl 0.00000000000000 0.37190400622983 0.25000000000000 35.453 > 49 54 Cl 0.50000000000000 0.37190400622983 0.25000000000000 35.453 > 49 55 Cl 0.00000000000000 0.87190400622983 0.25000000000000 35.453 > 49 56 Cl 0.50000000000000 0.87190400622983 0.25000000000000 35.453 > 49 57 Cl 0.00000000000000 0.37190400622983 0.50000000000000 35.453 > 49 58 Cl 0.50000000000000 0.37190400622983 0.50000000000000 35.453 > 49 59 Cl 0.00000000000000 0.87190400622983 0.50000000000000 35.453 > 49 60 Cl 0.50000000000000 0.87190400622983 0.50000000000000 35.453 > 49 61 Cl 0.00000000000000 0.37190400622983 0.75000000000000 35.453 > 49 62 Cl 0.50000000000000 0.37190400622983 0.75000000000000 35.453 > 49 63 Cl 0.00000000000000 0.87190400622983 0.75000000000000 35.453 > 49 64 Cl 0.50000000000000 0.87190400622983 0.75000000000000 35.453 > 49 65 Cl 0.29458187612319 0.29458187612319 0.12500000000000 35.453 > 65 66 Cl 0.79458187612319 0.29458187612319 0.12500000000000 35.453 > 65 67 Cl 0.29458187612319 0.79458187612319 0.12500000000000 35.453 > 65 68 Cl 0.79458187612319 0.79458187612319 0.12500000000000 35.453 > 65 69 Cl 0.29458187612319 0.29458187612319 0.37500000000000 35.453 > 65 70 Cl 0.79458187612319 0.29458187612319 0.37500000000000 35.453 > 65 71 Cl 0.29458187612319 0.79458187612319 0.37500000000000 35.453 > 65 72 Cl 0.79458187612319 0.79458187612319 0.37500000000000 35.453 > 65 73 Cl 0.29458187612319 0.29458187612319 0.62500000000000 35.453 > 65 74 Cl 0.79458187612319 0.29458187612319 0.62500000000000 35.453 > 65 75 Cl 0.29458187612319 0.79458187612319 0.62500000000000 35.453 > 65 76 Cl 0.79458187612319 0.79458187612319 0.62500000000000 35.453 > 65 77 Cl 0.29458187612319 0.29458187612319 0.87500000000000 35.453 > 65 78 Cl 0.79458187612319 0.29458187612319 0.87500000000000 35.453 > 65 79 Cl 0.29458187612319 0.79458187612319 0.87500000000000 35.453 > 65 80 Cl 0.79458187612319 0.79458187612319 0.87500000000000 35.453 > 65 81 Cl 0.20541812387681 0.00000000000000 0.12500000000000 35.453 > 81 82 Cl 0.70541812387681 0.00000000000000 0.12500000000000 35.453 > 81 83 Cl 0.20541812387681 0.50000000000000 0.12500000000000 35.453 > 81 84 Cl 0.70541812387681 0.50000000000000 0.12500000000000 35.453 > 81 85 Cl 0.20541812387681 0.00000000000000 0.37500000000000 35.453 > 81 86 Cl 0.70541812387681 0.00000000000000 0.37500000000000 35.453 > 81 87 Cl 0.20541812387681 0.50000000000000 0.37500000000000 35.453 > 81 88 Cl 0.70541812387681 0.50000000000000 0.37500000000000 35.453 > 81 89 Cl 0.20541812387681 0.00000000000000 0.62500000000000 35.453 > 81 90 Cl 0.70541812387681 0.00000000000000 0.62500000000000 35.453 > 81 91 Cl 0.20541812387681 0.50000000000000 0.62500000000000 35.453 > 81 92 Cl 0.70541812387681 0.50000000000000 0.62500000000000 35.453 > 81 93 Cl 0.20541812387681 0.00000000000000 0.87500000000000 35.453 > 81 94 Cl 0.70541812387681 0.00000000000000 0.87500000000000 35.453 > 81 95 Cl 0.20541812387681 0.50000000000000 0.87500000000000 35.453 > 81 96 Cl 0.70541812387681 0.50000000000000 0.87500000000000 35.453 > 81 97 Cl 0.12809599377017 0.12809599377017 0.00000000000000 35.453 > 97 98 Cl 0.62809599377017 0.12809599377017 0.00000000000000 35.453 > 97 99 Cl 0.12809599377017 0.62809599377017 0.00000000000000 35.453 > 97 100 Cl 0.62809599377017 0.62809599377017 0.00000000000000 35.453 > 97 101 Cl 0.12809599377017 0.12809599377017 0.25000000000000 35.453 > 97 102 Cl 0.62809599377017 0.12809599377017 0.25000000000000 35.453 > 97 103 Cl 0.12809599377017 0.62809599377017 0.25000000000000 35.453 > 97 104 Cl 0.62809599377017 0.62809599377017 0.25000000000000 35.453 > 97 105 Cl 0.12809599377017 0.12809599377017 0.50000000000000 35.453 > 97 106 Cl 0.62809599377017 0.12809599377017 0.50000000000000 35.453 > 97 107 Cl 0.12809599377017 0.62809599377017 0.50000000000000 35.453 > 97 108 Cl 0.62809599377017 0.62809599377017 0.50000000000000 35.453 > 97 109 Cl 0.12809599377017 0.12809599377017 0.75000000000000 35.453 > 97 110 Cl 0.62809599377017 0.12809599377017 0.75000000000000 35.453 > 97 111 Cl 0.12809599377017 0.62809599377017 0.75000000000000 35.453 > 97 112 Cl 0.62809599377017 0.62809599377017 0.75000000000000 35.453 > 97 113 Cl 0.00000000000000 0.20541812387681 0.12500000000000 35.453 > 113 114 Cl 0.50000000000000 0.20541812387681 0.12500000000000 35.453 > 113 115 Cl 0.00000000000000 0.70541812387681 0.12500000000000 35.453 > 113 116 Cl 0.50000000000000 0.70541812387681 0.12500000000000 35.453 > 113 117 Cl 0.00000000000000 0.20541812387681 0.37500000000000 35.453 > 113 118 Cl 0.50000000000000 0.20541812387681 0.37500000000000 35.453 > 113 119 Cl 0.00000000000000 0.70541812387681 0.37500000000000 35.453 > 113 120 Cl 0.50000000000000 0.70541812387681 0.37500000000000 35.453 > 113 121 Cl 0.00000000000000 0.20541812387681 0.62500000000000 35.453 > 113 122 Cl 0.50000000000000 0.20541812387681 0.62500000000000 35.453 > 113 123 Cl 0.00000000000000 0.70541812387681 0.62500000000000 35.453 > 113 124 Cl 0.50000000000000 0.70541812387681 0.62500000000000 35.453 > 113 125 Cl 0.00000000000000 0.20541812387681 0.87500000000000 35.453 > 113 126 Cl 0.50000000000000 0.20541812387681 0.87500000000000 35.453 > 113 127 Cl 0.00000000000000 0.70541812387681 0.87500000000000 35.453 > 113 128 Cl 0.50000000000000 0.70541812387681 0.87500000000000 35.453 > 113 129 Cl 0.37190400622983 0.00000000000000 0.00000000000000 35.453 > 129 130 Cl 0.87190400622983 0.00000000000000 0.00000000000000 35.453 > 129 131 Cl 0.37190400622983 0.50000000000000 0.00000000000000 35.453 > 129 132 Cl 0.87190400622983 0.50000000000000 0.00000000000000 35.453 > 129 133 Cl 0.37190400622983 0.00000000000000 0.25000000000000 35.453 > 129 134 Cl 0.87190400622983 0.00000000000000 0.25000000000000 35.453 > 129 135 Cl 0.37190400622983 0.50000000000000 0.25000000000000 35.453 > 129 136 Cl 0.87190400622983 0.50000000000000 0.25000000000000 35.453 > 129 137 Cl 0.37190400622983 0.00000000000000 0.50000000000000 35.453 > 129 138 Cl 0.87190400622983 0.00000000000000 0.50000000000000 35.453 > 129 139 Cl 0.37190400622983 0.50000000000000 0.50000000000000 35.453 > 129 140 Cl 0.87190400622983 0.50000000000000 0.50000000000000 35.453 > 129 141 Cl 0.37190400622983 0.00000000000000 0.75000000000000 35.453 > 129 142 Cl 0.87190400622983 0.00000000000000 0.75000000000000 35.453 > 129 143 Cl 0.37190400622983 0.50000000000000 0.75000000000000 35.453 > 129 144 Cl 0.87190400622983 0.50000000000000 0.75000000000000 35.453 > 129 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.4177199 -0.0000000 0.0000000 0.0000000 3.4177199 0.0000000 0.0000000 0.0000000 3.3259220 -------------------------- Born effective charges -------------------------- 1 Ba 2.5220367 -0.0000000 0.0000000 -0.0000000 2.5220367 0.0000000 0.0000000 0.0000000 2.9066608 2 Ba 2.8030690 -0.0264976 0.0000000 0.0264976 2.8030690 0.0000000 0.0000000 0.0000000 2.3942816 3 Ba 2.8030690 0.0264976 0.0000000 -0.0264976 2.8030690 0.0000000 0.0000000 0.0000000 2.3942816 4 Cl -1.3411369 0.0976472 0.0000000 0.0976472 -1.4538901 0.0000000 0.0000000 0.0000000 -1.1662822 5 Cl -1.3911703 0.1373382 0.0000000 0.1373382 -1.2325858 0.0000000 0.0000000 0.0000000 -1.3987925 6 Cl -1.1532936 0.0000000 0.0000000 -0.0000000 -1.4704626 0.0000000 0.0000000 0.0000000 -1.3987925 7 Cl -1.3411369 -0.0976472 0.0000000 -0.0976472 -1.4538901 0.0000000 0.0000000 0.0000000 -1.1662822 8 Cl -1.3911703 -0.1373382 0.0000000 -0.1373382 -1.2325858 0.0000000 0.0000000 0.0000000 -1.3987925 9 Cl -1.5102668 0.0000000 0.0000000 -0.0000000 -1.2847602 0.0000000 0.0000000 0.0000000 -1.1662822 ---------------------------------------------------------------------------- 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[ 17, 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[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000030 (zxz) 0.00000030 (zxz) 0.00000030 (zzx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000009 (xy) -0.00000009 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 17:45:12]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 17:45:12]------------------------- Compiled with OpenMP support (max 32 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-62m (189) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.022818710030160 0.000000000000000 0.000000000000000 b -4.011409355015080 6.947964812843218 0.000000000000000 c 0.000000000000000 0.000000000000000 4.604740550000000 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.50000000000000 137.327 2 Ba 0.66666666666667 0.33333333333333 0.00000000000000 137.327 3 Ba 0.33333333333333 0.66666666666667 0.00000000000000 137.327 4 Cl 0.00000000000000 0.74380801245966 0.00000000000000 35.453 5 Cl 0.58916375224637 0.58916375224637 0.50000000000000 35.453 6 Cl 0.41083624775363 0.00000000000000 0.50000000000000 35.453 7 Cl 0.25619198754034 0.25619198754034 0.00000000000000 35.453 8 Cl 0.00000000000000 0.41083624775363 0.50000000000000 35.453 9 Cl 0.74380801245966 0.00000000000000 0.00000000000000 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.045637420060320 0.000000000000000 0.000000000000000 b -8.022818710030160 13.895929625686437 0.000000000000000 c 0.000000000000000 0.000000000000000 18.418962199999999 Atomic positions (fractional): 1 Ba 0.00000000000000 0.00000000000000 0.12500000000000 137.327 > 1 2 Ba 0.50000000000000 0.00000000000000 0.12500000000000 137.327 > 1 3 Ba 0.00000000000000 0.50000000000000 0.12500000000000 137.327 > 1 4 Ba 0.50000000000000 0.50000000000000 0.12500000000000 137.327 > 1 5 Ba 0.00000000000000 0.00000000000000 0.37500000000000 137.327 > 1 6 Ba 0.50000000000000 0.00000000000000 0.37500000000000 137.327 > 1 7 Ba 0.00000000000000 0.50000000000000 0.37500000000000 137.327 > 1 8 Ba 0.50000000000000 0.50000000000000 0.37500000000000 137.327 > 1 9 Ba 0.00000000000000 0.00000000000000 0.62500000000000 137.327 > 1 10 Ba 0.50000000000000 0.00000000000000 0.62500000000000 137.327 > 1 11 Ba 0.00000000000000 0.50000000000000 0.62500000000000 137.327 > 1 12 Ba 0.50000000000000 0.50000000000000 0.62500000000000 137.327 > 1 13 Ba 0.00000000000000 0.00000000000000 0.87500000000000 137.327 > 1 14 Ba 0.50000000000000 0.00000000000000 0.87500000000000 137.327 > 1 15 Ba 0.00000000000000 0.50000000000000 0.87500000000000 137.327 > 1 16 Ba 0.50000000000000 0.50000000000000 0.87500000000000 137.327 > 1 17 Ba 0.33333333333333 0.16666666666667 0.00000000000000 137.327 > 17 18 Ba 0.83333333333333 0.16666666666667 0.00000000000000 137.327 > 17 19 Ba 0.33333333333333 0.66666666666667 0.00000000000000 137.327 > 17 20 Ba 0.83333333333333 0.66666666666667 0.00000000000000 137.327 > 17 21 Ba 0.33333333333333 0.16666666666667 0.25000000000000 137.327 > 17 22 Ba 0.83333333333333 0.16666666666667 0.25000000000000 137.327 > 17 23 Ba 0.33333333333333 0.66666666666667 0.25000000000000 137.327 > 17 24 Ba 0.83333333333333 0.66666666666667 0.25000000000000 137.327 > 17 25 Ba 0.33333333333333 0.16666666666667 0.50000000000000 137.327 > 17 26 Ba 0.83333333333333 0.16666666666667 0.50000000000000 137.327 > 17 27 Ba 0.33333333333333 0.66666666666667 0.50000000000000 137.327 > 17 28 Ba 0.83333333333333 0.66666666666667 0.50000000000000 137.327 > 17 29 Ba 0.33333333333333 0.16666666666667 0.75000000000000 137.327 > 17 30 Ba 0.83333333333333 0.16666666666667 0.75000000000000 137.327 > 17 31 Ba 0.33333333333333 0.66666666666667 0.75000000000000 137.327 > 17 32 Ba 0.83333333333333 0.66666666666667 0.75000000000000 137.327 > 17 33 Ba 0.16666666666667 0.33333333333333 0.00000000000000 137.327 > 33 34 Ba 0.66666666666667 0.33333333333333 0.00000000000000 137.327 > 33 35 Ba 0.16666666666667 0.83333333333333 0.00000000000000 137.327 > 33 36 Ba 0.66666666666667 0.83333333333333 0.00000000000000 137.327 > 33 37 Ba 0.16666666666667 0.33333333333333 0.25000000000000 137.327 > 33 38 Ba 0.66666666666667 0.33333333333333 0.25000000000000 137.327 > 33 39 Ba 0.16666666666667 0.83333333333333 0.25000000000000 137.327 > 33 40 Ba 0.66666666666667 0.83333333333333 0.25000000000000 137.327 > 33 41 Ba 0.16666666666667 0.33333333333333 0.50000000000000 137.327 > 33 42 Ba 0.66666666666667 0.33333333333333 0.50000000000000 137.327 > 33 43 Ba 0.16666666666667 0.83333333333333 0.50000000000000 137.327 > 33 44 Ba 0.66666666666667 0.83333333333333 0.50000000000000 137.327 > 33 45 Ba 0.16666666666667 0.33333333333333 0.75000000000000 137.327 > 33 46 Ba 0.66666666666667 0.33333333333333 0.75000000000000 137.327 > 33 47 Ba 0.16666666666667 0.83333333333333 0.75000000000000 137.327 > 33 48 Ba 0.66666666666667 0.83333333333333 0.75000000000000 137.327 > 33 49 Cl 0.00000000000000 0.37190400622983 0.00000000000000 35.453 > 49 50 Cl 0.50000000000000 0.37190400622983 0.00000000000000 35.453 > 49 51 Cl 0.00000000000000 0.87190400622983 0.00000000000000 35.453 > 49 52 Cl 0.50000000000000 0.87190400622983 0.00000000000000 35.453 > 49 53 Cl 0.00000000000000 0.37190400622983 0.25000000000000 35.453 > 49 54 Cl 0.50000000000000 0.37190400622983 0.25000000000000 35.453 > 49 55 Cl 0.00000000000000 0.87190400622983 0.25000000000000 35.453 > 49 56 Cl 0.50000000000000 0.87190400622983 0.25000000000000 35.453 > 49 57 Cl 0.00000000000000 0.37190400622983 0.50000000000000 35.453 > 49 58 Cl 0.50000000000000 0.37190400622983 0.50000000000000 35.453 > 49 59 Cl 0.00000000000000 0.87190400622983 0.50000000000000 35.453 > 49 60 Cl 0.50000000000000 0.87190400622983 0.50000000000000 35.453 > 49 61 Cl 0.00000000000000 0.37190400622983 0.75000000000000 35.453 > 49 62 Cl 0.50000000000000 0.37190400622983 0.75000000000000 35.453 > 49 63 Cl 0.00000000000000 0.87190400622983 0.75000000000000 35.453 > 49 64 Cl 0.50000000000000 0.87190400622983 0.75000000000000 35.453 > 49 65 Cl 0.29458187612319 0.29458187612319 0.12500000000000 35.453 > 65 66 Cl 0.79458187612319 0.29458187612319 0.12500000000000 35.453 > 65 67 Cl 0.29458187612319 0.79458187612319 0.12500000000000 35.453 > 65 68 Cl 0.79458187612319 0.79458187612319 0.12500000000000 35.453 > 65 69 Cl 0.29458187612319 0.29458187612319 0.37500000000000 35.453 > 65 70 Cl 0.79458187612319 0.29458187612319 0.37500000000000 35.453 > 65 71 Cl 0.29458187612319 0.79458187612319 0.37500000000000 35.453 > 65 72 Cl 0.79458187612319 0.79458187612319 0.37500000000000 35.453 > 65 73 Cl 0.29458187612319 0.29458187612319 0.62500000000000 35.453 > 65 74 Cl 0.79458187612319 0.29458187612319 0.62500000000000 35.453 > 65 75 Cl 0.29458187612319 0.79458187612319 0.62500000000000 35.453 > 65 76 Cl 0.79458187612319 0.79458187612319 0.62500000000000 35.453 > 65 77 Cl 0.29458187612319 0.29458187612319 0.87500000000000 35.453 > 65 78 Cl 0.79458187612319 0.29458187612319 0.87500000000000 35.453 > 65 79 Cl 0.29458187612319 0.79458187612319 0.87500000000000 35.453 > 65 80 Cl 0.79458187612319 0.79458187612319 0.87500000000000 35.453 > 65 81 Cl 0.20541812387681 0.00000000000000 0.12500000000000 35.453 > 81 82 Cl 0.70541812387681 0.00000000000000 0.12500000000000 35.453 > 81 83 Cl 0.20541812387681 0.50000000000000 0.12500000000000 35.453 > 81 84 Cl 0.70541812387681 0.50000000000000 0.12500000000000 35.453 > 81 85 Cl 0.20541812387681 0.00000000000000 0.37500000000000 35.453 > 81 86 Cl 0.70541812387681 0.00000000000000 0.37500000000000 35.453 > 81 87 Cl 0.20541812387681 0.50000000000000 0.37500000000000 35.453 > 81 88 Cl 0.70541812387681 0.50000000000000 0.37500000000000 35.453 > 81 89 Cl 0.20541812387681 0.00000000000000 0.62500000000000 35.453 > 81 90 Cl 0.70541812387681 0.00000000000000 0.62500000000000 35.453 > 81 91 Cl 0.20541812387681 0.50000000000000 0.62500000000000 35.453 > 81 92 Cl 0.70541812387681 0.50000000000000 0.62500000000000 35.453 > 81 93 Cl 0.20541812387681 0.00000000000000 0.87500000000000 35.453 > 81 94 Cl 0.70541812387681 0.00000000000000 0.87500000000000 35.453 > 81 95 Cl 0.20541812387681 0.50000000000000 0.87500000000000 35.453 > 81 96 Cl 0.70541812387681 0.50000000000000 0.87500000000000 35.453 > 81 97 Cl 0.12809599377017 0.12809599377017 0.00000000000000 35.453 > 97 98 Cl 0.62809599377017 0.12809599377017 0.00000000000000 35.453 > 97 99 Cl 0.12809599377017 0.62809599377017 0.00000000000000 35.453 > 97 100 Cl 0.62809599377017 0.62809599377017 0.00000000000000 35.453 > 97 101 Cl 0.12809599377017 0.12809599377017 0.25000000000000 35.453 > 97 102 Cl 0.62809599377017 0.12809599377017 0.25000000000000 35.453 > 97 103 Cl 0.12809599377017 0.62809599377017 0.25000000000000 35.453 > 97 104 Cl 0.62809599377017 0.62809599377017 0.25000000000000 35.453 > 97 105 Cl 0.12809599377017 0.12809599377017 0.50000000000000 35.453 > 97 106 Cl 0.62809599377017 0.12809599377017 0.50000000000000 35.453 > 97 107 Cl 0.12809599377017 0.62809599377017 0.50000000000000 35.453 > 97 108 Cl 0.62809599377017 0.62809599377017 0.50000000000000 35.453 > 97 109 Cl 0.12809599377017 0.12809599377017 0.75000000000000 35.453 > 97 110 Cl 0.62809599377017 0.12809599377017 0.75000000000000 35.453 > 97 111 Cl 0.12809599377017 0.62809599377017 0.75000000000000 35.453 > 97 112 Cl 0.62809599377017 0.62809599377017 0.75000000000000 35.453 > 97 113 Cl 0.00000000000000 0.20541812387681 0.12500000000000 35.453 > 113 114 Cl 0.50000000000000 0.20541812387681 0.12500000000000 35.453 > 113 115 Cl 0.00000000000000 0.70541812387681 0.12500000000000 35.453 > 113 116 Cl 0.50000000000000 0.70541812387681 0.12500000000000 35.453 > 113 117 Cl 0.00000000000000 0.20541812387681 0.37500000000000 35.453 > 113 118 Cl 0.50000000000000 0.20541812387681 0.37500000000000 35.453 > 113 119 Cl 0.00000000000000 0.70541812387681 0.37500000000000 35.453 > 113 120 Cl 0.50000000000000 0.70541812387681 0.37500000000000 35.453 > 113 121 Cl 0.00000000000000 0.20541812387681 0.62500000000000 35.453 > 113 122 Cl 0.50000000000000 0.20541812387681 0.62500000000000 35.453 > 113 123 Cl 0.00000000000000 0.70541812387681 0.62500000000000 35.453 > 113 124 Cl 0.50000000000000 0.70541812387681 0.62500000000000 35.453 > 113 125 Cl 0.00000000000000 0.20541812387681 0.87500000000000 35.453 > 113 126 Cl 0.50000000000000 0.20541812387681 0.87500000000000 35.453 > 113 127 Cl 0.00000000000000 0.70541812387681 0.87500000000000 35.453 > 113 128 Cl 0.50000000000000 0.70541812387681 0.87500000000000 35.453 > 113 129 Cl 0.37190400622983 0.00000000000000 0.00000000000000 35.453 > 129 130 Cl 0.87190400622983 0.00000000000000 0.00000000000000 35.453 > 129 131 Cl 0.37190400622983 0.50000000000000 0.00000000000000 35.453 > 129 132 Cl 0.87190400622983 0.50000000000000 0.00000000000000 35.453 > 129 133 Cl 0.37190400622983 0.00000000000000 0.25000000000000 35.453 > 129 134 Cl 0.87190400622983 0.00000000000000 0.25000000000000 35.453 > 129 135 Cl 0.37190400622983 0.50000000000000 0.25000000000000 35.453 > 129 136 Cl 0.87190400622983 0.50000000000000 0.25000000000000 35.453 > 129 137 Cl 0.37190400622983 0.00000000000000 0.50000000000000 35.453 > 129 138 Cl 0.87190400622983 0.00000000000000 0.50000000000000 35.453 > 129 139 Cl 0.37190400622983 0.50000000000000 0.50000000000000 35.453 > 129 140 Cl 0.87190400622983 0.50000000000000 0.50000000000000 35.453 > 129 141 Cl 0.37190400622983 0.00000000000000 0.75000000000000 35.453 > 129 142 Cl 0.87190400622983 0.00000000000000 0.75000000000000 35.453 > 129 143 Cl 0.37190400622983 0.50000000000000 0.75000000000000 35.453 > 129 144 Cl 0.87190400622983 0.50000000000000 0.75000000000000 35.453 > 129 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.4177199 -0.0000000 0.0000000 0.0000000 3.4177199 0.0000000 0.0000000 0.0000000 3.3259220 -------------------------- Born effective charges -------------------------- 1 Ba 2.5220367 -0.0000000 0.0000000 -0.0000000 2.5220367 0.0000000 0.0000000 0.0000000 2.9066608 2 Ba 2.8030690 -0.0264976 0.0000000 0.0264976 2.8030690 0.0000000 0.0000000 0.0000000 2.3942816 3 Ba 2.8030690 0.0264976 0.0000000 -0.0264976 2.8030690 0.0000000 0.0000000 0.0000000 2.3942816 4 Cl -1.3411369 0.0976472 0.0000000 0.0976472 -1.4538901 0.0000000 0.0000000 0.0000000 -1.1662822 5 Cl -1.3911703 0.1373382 0.0000000 0.1373382 -1.2325858 0.0000000 0.0000000 0.0000000 -1.3987925 6 Cl -1.1532936 0.0000000 0.0000000 -0.0000000 -1.4704626 0.0000000 0.0000000 0.0000000 -1.3987925 7 Cl -1.3411369 -0.0976472 0.0000000 -0.0976472 -1.4538901 0.0000000 0.0000000 0.0000000 -1.1662822 8 Cl -1.3911703 -0.1373382 0.0000000 -0.1373382 -1.2325858 0.0000000 0.0000000 0.0000000 -1.3987925 9 Cl -1.5102668 0.0000000 0.0000000 -0.0000000 -1.2847602 0.0000000 0.0000000 0.0000000 -1.1662822 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000030 (zxz) 0.00000030 (zxz) 0.00000030 (zzx) 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 ... [ 7 7 11 ] 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: 0.65, Number of G-points: 271, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/48) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 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 1.282 ( 0.000 -0.000 0.000) 0.000 1.477 ( 0.000 0.000 0.000) 0.000 2.487 ( -0.000 0.000 0.000) 0.000 2.487 ( 0.000 0.000 0.000) 0.000 2.699 ( 0.000 0.000 0.000) 0.000 2.699 ( 0.000 0.000 0.000) 0.000 3.144 ( 0.000 0.000 0.000) 0.000 3.144 ( -0.000 0.000 0.000) 0.000 3.232 ( 0.000 0.000 0.000) 0.000 3.442 ( 0.000 0.000 0.000) 0.000 3.442 ( -0.000 0.000 0.000) 0.000 3.466 ( 0.000 0.000 0.000) 0.000 3.588 ( 0.000 0.000 0.000) 0.000 3.866 ( 0.000 0.000 0.000) 0.000 3.866 ( 0.000 0.000 0.000) 0.000 4.480 ( 0.000 0.000 0.000) 0.000 4.480 ( 0.000 0.000 0.000) 0.000 5.209 ( 0.000 0.000 0.000) 0.000 5.315 ( 0.000 0.000 0.000) 0.000 5.354 ( 0.000 0.000 0.000) 0.000 5.354 ( -0.000 0.000 0.000) 0.000 5.695 ( -0.000 0.000 0.000) 0.000 5.695 ( 0.000 0.000 0.000) 0.000 6.578 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/48) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.412 ( 17.412 10.053 0.000) 20.105 0.413 ( 16.668 9.623 0.000) 19.246 0.771 ( 31.755 18.334 0.000) 36.667 1.273 ( -0.784 -0.453 0.000) 0.906 1.489 ( 0.988 0.571 0.000) 1.141 2.304 ( -15.426 -8.906 0.000) 17.813 2.472 ( -13.769 -7.950 0.000) 15.899 2.603 ( -4.718 -2.724 0.000) 5.448 2.907 ( 3.268 1.887 0.000) 3.774 3.183 ( 2.280 1.316 0.000) 2.632 3.256 ( 0.975 0.563 0.000) 1.126 3.344 ( 0.591 0.341 0.000) 0.682 3.381 ( -4.724 -2.727 0.000) 5.455 3.410 ( -2.491 -1.438 0.000) 2.876 3.463 ( -0.214 -0.124 0.000) 0.247 3.653 ( 4.316 2.492 0.000) 4.984 3.908 ( 3.690 2.130 0.000) 4.260 4.500 ( 1.540 0.889 0.000) 1.778 4.521 ( 3.156 1.822 0.000) 3.645 4.524 ( -0.637 -0.368 0.000) 0.735 5.196 ( -1.050 -0.606 0.000) 1.212 5.284 ( -2.755 -1.591 0.000) 3.182 5.376 ( 1.652 0.954 0.000) 1.908 5.550 ( 1.160 0.670 0.000) 1.340 5.735 ( 3.225 1.862 0.000) 3.724 6.515 ( -4.587 -2.648 0.000) 5.296 6.801 ( 1.927 1.112 0.000) 2.225 ======================= Grid point 2 (3/48) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.773 ( 13.227 7.637 0.000) 15.274 0.828 ( 17.581 10.150 0.000) 20.300 1.243 ( -1.839 -1.062 0.000) 2.124 1.480 ( 26.422 15.255 0.000) 30.509 1.520 ( 1.560 0.901 0.000) 1.801 1.877 ( -17.094 -9.869 0.000) 19.739 2.103 ( -16.724 -9.655 0.000) 19.311 2.506 ( -3.564 -2.058 0.000) 4.115 2.930 ( -2.306 -1.332 0.000) 2.663 3.207 ( -0.436 -0.252 0.000) 0.503 3.246 ( -5.944 -3.432 0.000) 6.863 3.293 ( 2.156 1.245 0.000) 2.490 3.330 ( -0.922 -0.532 0.000) 1.065 3.341 ( -2.898 -1.673 0.000) 3.346 3.457 ( -0.264 -0.153 0.000) 0.305 3.733 ( 1.974 1.140 0.000) 2.279 4.032 ( 5.918 3.417 0.000) 6.834 4.511 ( -0.274 -0.158 0.000) 0.317 4.541 ( 1.694 0.978 0.000) 1.956 4.609 ( 3.798 2.193 0.000) 4.386 5.163 ( -1.596 -0.921 0.000) 1.843 5.194 ( -4.541 -2.622 0.000) 5.244 5.406 ( 0.671 0.388 0.000) 0.775 5.599 ( 2.588 1.494 0.000) 2.988 5.841 ( 5.543 3.200 0.000) 6.401 6.387 ( -5.837 -3.370 0.000) 6.740 6.841 ( 1.301 0.751 0.000) 1.502 ======================= Grid point 3 (4/48) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( 7.862 4.539 0.000) 9.079 1.178 ( -3.695 -2.133 0.000) 4.267 1.244 ( 17.165 9.910 0.000) 19.820 1.497 ( -8.375 -4.836 0.000) 9.671 1.553 ( 0.921 0.532 0.000) 1.063 1.687 ( -17.020 -9.826 0.000) 19.653 2.083 ( 16.624 9.598 0.000) 19.195 2.447 ( -0.942 -0.544 0.000) 1.088 2.776 ( -8.926 -5.154 0.000) 10.307 3.134 ( -2.781 -1.606 0.000) 3.212 3.193 ( -0.354 -0.204 0.000) 0.409 3.289 ( -1.228 -0.709 0.000) 1.418 3.295 ( -0.496 -0.286 0.000) 0.573 3.365 ( 1.729 0.998 0.000) 1.996 3.452 ( -0.118 -0.068 0.000) 0.136 3.755 ( 0.196 0.113 0.000) 0.227 4.144 ( 2.790 1.611 0.000) 3.222 4.514 ( 0.348 0.201 0.000) 0.402 4.571 ( 0.692 0.399 0.000) 0.799 4.680 ( 1.759 1.016 0.000) 2.031 5.097 ( -2.714 -1.567 0.000) 3.134 5.130 ( -0.885 -0.511 0.000) 1.022 5.414 ( 0.151 0.087 0.000) 0.174 5.647 ( 1.088 0.628 0.000) 1.257 5.976 ( 4.740 2.736 0.000) 5.473 6.255 ( -4.485 -2.589 0.000) 5.178 6.861 ( 0.416 0.240 0.000) 0.480 ======================= Grid point 8 (5/48) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.612 ( 8.036 13.919 0.000) 16.072 0.685 ( 8.310 14.394 0.000) 16.621 1.254 ( -0.770 -1.334 0.000) 1.541 1.362 ( 18.288 31.675 0.000) 36.575 1.510 ( 0.812 1.407 0.000) 1.625 1.994 ( -11.504 -19.926 0.000) 23.009 2.162 ( -10.093 -17.481 0.000) 20.185 2.562 ( -1.887 -3.268 0.000) 3.773 2.972 ( 1.924 3.333 0.000) 3.849 3.156 ( -0.811 -1.405 0.000) 1.622 3.290 ( -3.202 -5.546 0.000) 6.404 3.302 ( 0.242 0.419 0.000) 0.484 3.316 ( -1.167 -2.022 0.000) 2.334 3.355 ( -2.075 -3.595 0.000) 4.151 3.457 ( -0.208 -0.360 0.000) 0.416 3.766 ( 3.428 5.937 0.000) 6.855 3.966 ( 2.330 4.035 0.000) 4.659 4.511 ( -0.449 -0.779 0.000) 0.899 4.536 ( 1.317 2.282 0.000) 2.635 4.579 ( 2.039 3.532 0.000) 4.078 5.173 ( -0.894 -1.549 0.000) 1.789 5.218 ( -2.375 -4.114 0.000) 4.750 5.426 ( 1.416 2.452 0.000) 2.831 5.558 ( 0.376 0.652 0.000) 0.753 5.814 ( 3.153 5.461 0.000) 6.306 6.424 ( -3.237 -5.607 0.000) 6.475 6.831 ( 0.845 1.463 0.000) 1.690 ======================= Grid point 9 (6/48) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( 17.223 3.902 0.000) 17.659 0.952 ( 7.487 8.686 0.000) 11.467 1.215 ( -2.156 -1.552 0.000) 2.656 1.541 ( 1.074 0.966 0.000) 1.445 1.575 ( -11.323 -14.959 0.000) 18.762 1.794 ( -10.579 -15.118 0.000) 18.452 1.996 ( 15.957 25.666 0.000) 30.222 2.492 ( -2.169 -0.889 0.000) 2.344 2.934 ( -11.599 1.543 0.000) 11.701 3.163 ( 4.667 -3.540 0.000) 5.858 3.178 ( -3.812 -2.596 0.000) 4.612 3.270 ( 0.884 -4.300 0.000) 4.390 3.283 ( -1.133 -3.696 0.000) 3.866 3.294 ( 0.386 -2.320 0.000) 2.352 3.450 ( -0.079 -0.377 0.000) 0.385 3.836 ( -2.827 7.157 0.000) 7.694 4.076 ( 5.781 0.985 0.000) 5.865 4.501 ( 0.335 -0.617 0.000) 0.702 4.579 ( 0.476 2.475 0.000) 2.520 4.650 ( 2.497 1.547 0.000) 2.938 5.130 ( -2.950 -2.949 0.000) 4.171 5.139 ( -1.027 -1.283 0.000) 1.644 5.447 ( -1.678 2.767 0.000) 3.236 5.592 ( 3.394 -1.734 0.000) 3.811 5.943 ( 4.121 6.057 0.000) 7.326 6.300 ( -4.327 -4.808 0.000) 6.469 6.854 ( 0.596 0.448 0.000) 0.746 ======================= Grid point 10 (7/48) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( -0.680 1.178 0.000) 1.361 1.153 ( -0.497 0.861 0.000) 0.994 1.189 ( 8.073 -13.983 0.000) 16.146 1.395 ( 2.256 -3.907 0.000) 4.512 1.526 ( 1.445 -2.502 0.000) 2.889 1.558 ( 0.045 -0.077 0.000) 0.089 2.335 ( -5.819 10.078 0.000) 11.637 2.561 ( -5.765 9.986 0.000) 11.531 2.680 ( 0.718 -1.244 0.000) 1.437 3.127 ( -0.542 0.939 0.000) 1.084 3.193 ( -0.270 0.468 0.000) 0.540 3.252 ( 1.521 -2.634 0.000) 3.041 3.260 ( 3.983 -6.899 0.000) 7.966 3.285 ( 2.651 -4.591 0.000) 5.301 3.448 ( 0.153 -0.265 0.000) 0.306 3.843 ( -4.183 7.245 0.000) 8.366 4.140 ( 1.326 -2.297 0.000) 2.653 4.504 ( 0.507 -0.878 0.000) 1.013 4.597 ( -1.098 1.901 0.000) 2.195 4.683 ( 0.388 -0.671 0.000) 0.775 5.082 ( -0.024 0.041 0.000) 0.048 5.121 ( 0.198 -0.343 0.000) 0.397 5.444 ( -1.468 2.543 0.000) 2.937 5.616 ( 1.867 -3.234 0.000) 3.735 6.038 ( -1.534 2.658 0.000) 3.069 6.211 ( 0.810 -1.403 0.000) 1.620 6.861 ( 0.085 -0.148 0.000) 0.171 ======================= Grid point 17 (8/48) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( -0.621 -1.076 0.000) 1.243 1.099 ( 2.990 5.180 0.000) 5.981 1.178 ( -1.266 -2.193 0.000) 2.533 1.353 ( -0.953 -1.650 0.000) 1.906 1.510 ( -6.511 -11.277 0.000) 13.021 1.555 ( 0.215 0.372 0.000) 0.429 2.462 ( -0.438 -0.759 0.000) 0.877 2.537 ( 13.926 24.121 0.000) 27.853 2.953 ( -5.108 -8.847 0.000) 10.216 2.988 ( -3.445 -5.966 0.000) 6.889 3.153 ( 0.093 0.161 0.000) 0.186 3.208 ( -1.735 -3.005 0.000) 3.470 3.212 ( -0.072 -0.125 0.000) 0.145 3.250 ( -1.100 -1.905 0.000) 2.200 3.444 ( -0.093 -0.162 0.000) 0.187 3.968 ( 2.657 4.602 0.000) 5.313 4.073 ( -0.608 -1.053 0.000) 1.216 4.494 ( -0.064 -0.111 0.000) 0.128 4.629 ( 1.121 1.942 0.000) 2.242 4.665 ( -0.072 -0.125 0.000) 0.145 5.086 ( -0.687 -1.190 0.000) 1.375 5.117 ( -0.365 -0.633 0.000) 0.731 5.496 ( 0.940 1.627 0.000) 1.879 5.553 ( -0.859 -1.488 0.000) 1.719 6.068 ( 3.212 5.563 0.000) 6.424 6.198 ( -2.821 -4.886 0.000) 5.642 6.859 ( 0.049 0.086 0.000) 0.099 ======================= Grid point 55 (9/48) ======================= q-point: ( 0.00 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.401 ( 0.000 0.000 19.863) 19.863 0.401 ( 0.000 0.000 19.863) 19.863 0.716 ( -0.000 -0.000 35.674) 35.674 1.344 ( 0.000 0.000 5.945) 5.945 1.959 ( 0.000 -0.000 13.290) 13.290 2.479 ( -0.000 0.000 -0.868) 0.868 2.479 ( 0.000 0.000 -0.868) 0.868 2.595 ( 0.000 -0.000 -9.979) 9.979 2.595 ( 0.000 0.000 -9.979) 9.979 3.092 ( -0.000 0.000 -4.978) 4.978 3.092 ( 0.000 0.000 -4.978) 4.978 3.231 ( 0.000 -0.000 -0.089) 0.089 3.456 ( 0.000 0.000 1.066) 1.066 3.456 ( 0.000 0.000 1.066) 1.066 3.600 ( 0.000 -0.000 1.276) 1.276 3.792 ( 0.000 0.000 -6.327) 6.327 3.792 ( 0.000 -0.000 -6.327) 6.327 4.575 ( -0.000 0.000 8.346) 8.346 4.575 ( 0.000 0.000 8.346) 8.346 4.705 ( 0.000 0.000 -2.327) 2.327 5.283 ( 0.000 -0.000 -3.258) 3.258 5.348 ( 0.000 0.000 -0.682) 0.682 5.348 ( 0.000 0.000 -0.682) 0.682 5.702 ( 0.000 0.000 0.692) 0.692 5.702 ( 0.000 0.000 0.692) 0.692 6.082 ( 0.000 -0.000 -5.750) 5.750 6.575 ( 0.000 0.000 -0.409) 0.409 ======================= Grid point 56 (10/48) ======================= q-point: ( 0.14 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.547 ( 11.218 6.477 12.981) 18.338 0.558 ( 12.292 7.097 12.585) 18.970 1.033 ( 21.104 12.185 22.849) 33.405 1.338 ( -0.495 -0.286 6.268) 6.294 1.774 ( -5.597 -3.231 20.862) 21.840 2.267 ( -15.827 -9.138 -3.975) 18.703 2.391 ( -11.466 -6.620 -7.466) 15.200 2.551 ( -2.773 -1.601 -4.271) 5.338 2.727 ( 7.811 4.509 -9.271) 12.934 3.123 ( 1.620 0.935 -5.612) 5.915 3.164 ( 3.147 1.817 -6.322) 7.292 3.255 ( 1.584 0.915 -1.461) 2.341 3.415 ( -2.910 -1.680 0.181) 3.365 3.421 ( -2.195 -1.268 -0.473) 2.579 3.647 ( 2.161 1.247 1.421) 2.871 3.715 ( -5.564 -3.213 5.599) 8.523 3.847 ( 4.418 2.551 -5.257) 7.325 4.363 ( -6.554 -3.784 -2.519) 7.977 4.586 ( 0.914 0.528 7.671) 7.743 4.679 ( -0.465 -0.269 4.771) 4.801 5.263 ( -2.391 -1.380 -1.086) 2.966 5.289 ( -1.560 -0.901 4.027) 4.411 5.360 ( 1.531 0.884 -1.530) 2.338 5.595 ( -0.778 -0.449 3.861) 3.964 5.739 ( 3.005 1.735 0.404) 3.494 6.447 ( 2.302 1.329 -10.799) 11.121 6.590 ( 6.821 3.938 -8.423) 11.532 ======================= Grid point 57 (11/48) ======================= q-point: ( 0.29 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( 13.217 7.631 7.073) 16.821 0.896 ( 15.084 8.709 6.548) 18.608 1.318 ( -1.285 -0.742 7.166) 7.318 1.505 ( 13.028 7.522 8.372) 17.217 1.772 ( 6.913 3.991 17.443) 19.183 1.847 ( -16.809 -9.704 -2.903) 19.625 2.065 ( -14.810 -8.551 -3.543) 17.464 2.480 ( -2.644 -1.526 -1.910) 3.601 2.834 ( 0.889 0.514 -6.398) 6.480 3.129 ( -1.323 -0.764 -5.034) 5.260 3.220 ( 1.840 1.063 -6.008) 6.373 3.274 ( 0.184 0.106 -1.257) 1.274 3.341 ( -2.800 -1.617 -0.081) 3.235 3.370 ( -2.370 -1.368 -0.317) 2.755 3.523 ( -6.258 -3.613 7.472) 10.394 3.732 ( 1.926 1.112 -0.166) 2.230 3.978 ( 5.814 3.357 -4.872) 8.295 4.317 ( 0.431 0.249 -12.633) 12.643 4.613 ( 1.190 0.687 6.379) 6.525 4.676 ( 0.232 0.134 3.013) 3.025 5.182 ( -4.143 -2.392 -0.673) 4.831 5.259 ( -1.067 -0.616 5.918) 6.045 5.404 ( 1.647 0.951 0.003) 1.902 5.613 ( 1.587 0.916 1.443) 2.332 5.838 ( 5.200 3.002 -0.284) 6.012 6.351 ( -6.017 -3.474 -3.701) 7.872 6.739 ( 3.930 2.269 -8.890) 9.981 ======================= Grid point 58 (12/48) ======================= q-point: ( 0.43 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.121 ( 8.567 4.946 8.030) 12.741 1.246 ( 6.868 3.965 3.602) 8.710 1.280 ( 4.716 2.723 6.256) 8.295 1.491 ( -7.754 -4.477 -0.301) 8.959 1.635 ( 0.164 0.095 7.432) 7.434 1.682 ( -14.830 -8.562 -0.225) 17.126 2.091 ( 9.096 5.251 0.572) 10.519 2.477 ( 3.737 2.157 3.898) 5.815 2.753 ( -6.823 -3.939 -1.555) 8.030 3.086 ( -1.451 -0.838 -3.286) 3.688 3.247 ( 0.950 0.549 -2.451) 2.685 3.271 ( -0.720 -0.416 -0.644) 1.051 3.298 ( -2.130 -1.230 0.149) 2.464 3.323 ( 0.187 0.108 -0.385) 0.442 3.436 ( -1.390 -0.803 -0.623) 1.722 3.757 ( 0.323 0.186 0.063) 0.378 4.085 ( 2.588 1.494 -5.460) 6.225 4.335 ( 0.651 0.376 -14.237) 14.257 4.636 ( 0.566 0.327 5.686) 5.723 4.685 ( 0.321 0.185 0.356) 0.514 5.094 ( -2.420 -1.397 -0.262) 2.807 5.240 ( -0.486 -0.281 6.880) 6.902 5.429 ( 0.488 0.282 2.202) 2.273 5.646 ( 0.875 0.505 -0.037) 1.011 5.969 ( 4.916 2.838 -0.757) 5.727 6.210 ( -5.033 -2.906 -4.311) 7.236 6.794 ( 1.014 0.585 -6.402) 6.508 ======================= Grid point 63 (13/48) ======================= q-point: ( 0.14 0.14 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( 6.371 11.035 9.331) 15.793 0.803 ( 7.963 13.793 9.551) 18.571 1.326 ( -0.510 -0.883 6.854) 6.930 1.425 ( 11.452 19.836 10.049) 25.012 1.749 ( 2.054 3.557 18.049) 18.510 1.972 ( -10.970 -19.001 -2.334) 22.064 2.110 ( -8.947 -15.497 -4.368) 18.420 2.538 ( -1.307 -2.264 -2.217) 3.428 2.831 ( 2.937 5.087 -8.982) 10.732 3.100 ( -1.179 -2.043 -5.472) 5.959 3.211 ( 0.362 0.627 -4.991) 5.043 3.277 ( 0.394 0.682 -1.826) 1.988 3.349 ( -2.104 -3.644 -0.990) 4.323 3.394 ( -1.215 -2.105 0.459) 2.474 3.557 ( -3.897 -6.750 8.455) 11.499 3.767 ( 2.832 4.906 -0.119) 5.666 3.916 ( 2.582 4.471 -4.634) 6.937 4.312 ( -0.411 -0.712 -11.247) 11.277 4.606 ( 0.734 1.272 6.390) 6.557 4.675 ( 0.017 0.029 3.960) 3.960 5.210 ( -2.208 -3.824 -0.972) 4.521 5.266 ( -0.409 -0.708 6.554) 6.604 5.402 ( 1.391 2.409 -2.298) 3.608 5.587 ( -0.044 -0.077 2.774) 2.776 5.813 ( 2.956 5.119 -0.111) 5.912 6.389 ( -3.157 -5.467 -3.833) 7.386 6.710 ( 2.968 5.140 -9.996) 11.625 ======================= Grid point 64 (14/48) ======================= q-point: ( 0.29 0.14 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.979 ( 12.876 4.566 4.391) 14.349 1.075 ( 8.936 8.458 9.660) 15.643 1.299 ( -1.608 -1.029 7.856) 8.084 1.568 ( -9.763 -10.980 0.531) 14.703 1.623 ( 0.191 -2.062 6.680) 6.993 1.763 ( -8.660 -13.326 -2.717) 16.123 2.079 ( 10.390 19.869 8.032) 23.817 2.487 ( -1.217 0.160 -0.267) 1.256 2.858 ( -7.209 2.044 -5.317) 9.188 3.071 ( 3.700 -4.717 -6.259) 8.667 3.191 ( -1.002 -2.933 -3.674) 4.807 3.273 ( -0.635 -1.205 -0.628) 1.500 3.289 ( -0.241 -2.891 -0.543) 2.952 3.320 ( -2.113 -3.908 4.138) 6.071 3.468 ( -1.752 -0.667 2.268) 2.942 3.828 ( -2.435 6.573 -0.863) 7.062 4.028 ( 5.263 1.530 -4.581) 7.143 4.314 ( 0.889 -0.498 -14.129) 14.166 4.633 ( 0.691 1.204 4.914) 5.106 4.680 ( 0.317 0.202 1.718) 1.759 5.125 ( -2.868 -2.813 -0.525) 4.052 5.254 ( -0.697 0.152 8.126) 8.157 5.437 ( -0.042 1.921 -0.766) 2.069 5.598 ( 2.248 -2.070 0.734) 3.143 5.934 ( 3.964 5.696 -0.865) 6.993 6.262 ( -4.597 -4.754 -3.657) 7.557 6.781 ( 1.443 1.523 -6.874) 7.187 ======================= Grid point 65 (15/48) ======================= q-point: ( 0.43 0.14 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.160 ( 3.671 -6.358 3.367) 8.076 1.242 ( -1.008 1.745 8.251) 8.494 1.267 ( 3.013 -5.219 8.861) 10.716 1.393 ( 1.671 -2.894 0.150) 3.345 1.527 ( 1.780 -3.083 0.427) 3.586 1.639 ( -0.059 0.103 7.314) 7.315 2.299 ( -6.608 11.445 -3.057) 13.565 2.605 ( -4.326 7.493 4.334) 9.677 2.654 ( 1.603 -2.776 -1.816) 3.684 3.103 ( -1.288 2.230 -2.113) 3.331 3.151 ( 5.145 -8.911 -7.764) 12.890 3.251 ( 0.480 -0.831 4.635) 4.733 3.261 ( 1.134 -1.965 -1.474) 2.705 3.297 ( 1.498 -2.595 0.813) 3.105 3.453 ( -0.739 1.281 0.478) 1.554 3.837 ( -3.754 6.502 -0.722) 7.542 4.089 ( 0.845 -1.464 -4.945) 5.226 4.322 ( 0.743 -1.286 -14.592) 14.667 4.647 ( -0.430 0.744 4.526) 4.606 4.685 ( 0.122 -0.211 0.350) 0.426 5.078 ( 0.090 -0.156 -0.362) 0.404 5.247 ( -0.482 0.835 8.675) 8.729 5.445 ( -0.796 1.379 0.765) 1.767 5.610 ( 2.071 -3.586 -0.633) 4.189 6.028 ( -1.269 2.197 -0.972) 2.717 6.168 ( 0.460 -0.797 -4.099) 4.201 6.801 ( -0.036 0.063 -5.891) 5.891 ======================= Grid point 72 (16/48) ======================= q-point: ( 0.29 0.29 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( -0.815 -1.412 2.940) 3.362 1.220 ( 2.850 4.937 10.886) 12.288 1.281 ( -0.552 -0.956 9.044) 9.111 1.367 ( -1.147 -1.987 1.906) 2.983 1.502 ( -5.520 -9.561 -0.455) 11.049 1.641 ( 0.004 0.007 7.514) 7.514 2.469 ( -0.121 -0.210 0.752) 0.791 2.518 ( 11.170 19.347 -1.637) 22.400 2.867 ( -5.216 -9.034 -7.230) 12.692 2.933 ( -1.086 -1.881 -3.404) 4.038 3.156 ( -0.126 -0.219 -1.293) 1.318 3.215 ( -1.697 -2.940 -0.805) 3.489 3.252 ( -0.924 -1.601 3.851) 4.272 3.256 ( -0.570 -0.988 1.095) 1.581 3.466 ( 0.016 0.027 2.156) 2.156 3.949 ( 2.379 4.121 -2.012) 5.166 4.038 ( -0.314 -0.544 -3.556) 3.611 4.305 ( -0.121 -0.210 -15.082) 15.084 4.659 ( 0.641 1.109 2.920) 3.189 4.680 ( -0.188 -0.326 1.373) 1.423 5.080 ( -0.746 -1.293 -0.625) 1.618 5.259 ( 0.118 0.204 10.656) 10.658 5.477 ( 1.073 1.859 -1.793) 2.796 5.546 ( -1.370 -2.373 -0.587) 2.802 6.049 ( 2.937 5.088 -1.747) 6.129 6.165 ( -2.588 -4.483 -3.100) 6.034 6.800 ( 0.246 0.426 -5.682) 5.703 ======================= Grid point 110 (17/48) ======================= q-point: ( 0.00 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.775 ( 0.000 0.000 17.736) 17.736 0.775 ( 0.000 0.000 17.736) 17.736 1.397 ( 0.000 0.000 33.030) 33.030 1.497 ( 0.000 0.000 8.968) 8.968 2.304 ( 0.000 0.000 20.483) 20.483 2.334 ( 0.000 0.000 -15.325) 15.325 2.334 ( 0.000 0.000 -15.325) 15.325 2.453 ( 0.000 -0.000 -2.129) 2.129 2.453 ( 0.000 0.000 -2.129) 2.129 2.963 ( -0.000 0.000 -7.611) 7.611 2.963 ( 0.000 -0.000 -7.611) 7.611 3.229 ( 0.000 -0.000 -0.170) 0.170 3.468 ( 0.000 0.000 -0.062) 0.062 3.468 ( 0.000 0.000 -0.062) 0.062 3.638 ( 0.000 0.000 2.477) 2.477 3.657 ( 0.000 0.000 -6.828) 6.828 3.657 ( -0.000 0.000 -6.828) 6.828 4.638 ( 0.000 0.000 -4.444) 4.444 4.761 ( 0.000 0.000 9.731) 9.731 4.761 ( 0.000 0.000 9.731) 9.731 5.193 ( 0.000 -0.000 -5.647) 5.647 5.325 ( 0.000 -0.000 -1.686) 1.686 5.325 ( 0.000 0.000 -1.686) 1.686 5.724 ( -0.000 0.000 1.586) 1.586 5.724 ( 0.000 0.000 1.586) 1.586 5.922 ( 0.000 -0.000 -10.232) 10.232 6.559 ( 0.000 0.000 -1.326) 1.326 ======================= Grid point 111 (18/48) ======================= q-point: ( 0.14 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.838 ( 5.305 3.063 15.133) 16.326 0.847 ( 6.352 3.667 15.245) 16.917 1.498 ( 0.090 0.052 9.362) 9.363 1.541 ( 10.291 5.942 26.538) 29.077 2.100 ( -12.611 -7.281 -3.788) 15.047 2.183 ( -8.074 -4.662 -5.717) 10.936 2.249 ( -7.185 -4.148 9.727) 12.784 2.477 ( 0.029 0.017 -2.462) 2.462 2.586 ( 6.995 4.039 -6.003) 10.064 2.977 ( 0.880 0.508 -8.543) 8.603 3.027 ( 3.839 2.216 -6.884) 8.187 3.233 ( 0.398 0.230 -0.841) 0.958 3.398 ( -4.013 -2.317 -1.706) 4.938 3.410 ( -3.506 -2.024 -0.824) 4.132 3.663 ( 2.341 1.352 -0.591) 2.767 3.705 ( 1.089 0.629 -2.641) 2.925 3.732 ( 5.128 2.960 -6.024) 8.446 4.357 ( -15.401 -8.892 -0.658) 17.796 4.760 ( -0.116 -0.067 9.096) 9.097 4.776 ( -0.834 -0.482 5.888) 5.966 5.200 ( -0.236 -0.136 -4.617) 4.625 5.318 ( -0.317 -0.183 -1.770) 1.808 5.343 ( 1.812 1.046 0.479) 2.146 5.664 ( -1.396 -0.806 2.513) 2.985 5.754 ( 2.423 1.399 1.134) 3.019 6.165 ( 10.896 6.291 -14.365) 19.096 6.522 ( -1.920 -1.108 -1.954) 2.955 ======================= Grid point 112 (19/48) ======================= q-point: ( 0.29 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( 9.183 5.302 8.845) 13.809 1.068 ( 11.536 6.660 10.092) 16.712 1.495 ( -0.583 -0.337 9.744) 9.768 1.735 ( -4.836 -2.792 6.309) 8.426 1.773 ( -5.852 -3.378 0.532) 6.778 1.991 ( -8.651 -4.995 -0.292) 9.993 2.120 ( -1.446 -0.835 13.770) 13.871 2.475 ( 1.284 0.741 2.818) 3.184 2.729 ( 4.388 2.533 -4.146) 6.547 2.987 ( -0.062 -0.036 -9.528) 9.529 3.089 ( 0.958 0.553 -5.638) 5.745 3.246 ( 0.559 0.323 -1.502) 1.634 3.327 ( -1.798 -1.038 -2.814) 3.497 3.336 ( -2.208 -1.275 -0.327) 2.570 3.645 ( -5.860 -3.383 2.750) 7.304 3.721 ( 1.864 1.076 -0.368) 2.184 3.860 ( 5.053 2.918 -6.781) 8.946 4.097 ( -5.541 -3.199 -8.995) 11.038 4.735 ( -1.750 -1.010 3.847) 4.345 4.763 ( 0.103 0.060 7.728) 7.729 5.154 ( -3.205 -1.850 -2.151) 4.280 5.310 ( -0.484 -0.279 -0.831) 1.002 5.422 ( 4.351 2.512 1.487) 5.240 5.652 ( -0.086 -0.049 2.085) 2.087 5.834 ( 4.176 2.411 -0.068) 4.822 6.237 ( -3.907 -2.256 -7.946) 9.137 6.556 ( 4.136 2.388 -8.365) 9.633 ======================= Grid point 113 (20/48) ======================= q-point: ( 0.43 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( 8.848 5.108 2.356) 10.484 1.337 ( 9.157 5.287 7.132) 12.754 1.440 ( -4.365 -2.520 4.088) 6.490 1.492 ( -5.840 -3.372 3.978) 7.830 1.686 ( -6.152 -3.552 1.777) 7.323 1.837 ( -3.728 -2.152 11.715) 12.481 2.119 ( -0.205 -0.119 3.146) 3.155 2.591 ( 7.518 4.341 5.436) 10.242 2.743 ( -3.761 -2.172 1.253) 4.520 3.002 ( 1.526 0.881 -6.459) 6.695 3.079 ( -1.277 -0.737 -8.759) 8.883 3.245 ( -0.452 -0.261 -2.127) 2.191 3.303 ( -0.447 -0.258 -2.231) 2.290 3.340 ( 2.405 1.389 2.504) 3.739 3.486 ( -5.861 -3.384 5.047) 8.442 3.750 ( 0.559 0.323 -0.785) 1.016 3.946 ( 1.824 1.053 -8.523) 8.780 4.045 ( -0.244 -0.141 -13.861) 13.863 4.703 ( -0.763 -0.440 1.787) 1.992 4.768 ( 0.153 0.088 7.058) 7.060 5.083 ( -1.993 -1.151 -0.927) 2.482 5.299 ( -0.303 -0.175 -0.266) 0.440 5.513 ( 2.572 1.485 4.658) 5.524 5.647 ( -0.353 -0.204 0.185) 0.447 5.946 ( 5.060 2.921 -1.609) 6.060 6.103 ( -5.940 -3.429 -5.882) 9.035 6.631 ( 1.692 0.977 -9.343) 9.546 ======================= Grid point 118 (21/48) ======================= q-point: ( 0.14 0.14 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.932 ( 3.652 6.325 11.782) 13.862 1.010 ( 6.507 11.270 11.084) 17.095 1.498 ( -0.142 -0.247 9.628) 9.632 1.717 ( 4.435 7.682 16.092) 18.376 1.900 ( -8.853 -15.334 -4.734) 18.328 1.937 ( -5.792 -10.033 -2.731) 11.902 2.203 ( -0.312 -0.541 17.460) 17.471 2.485 ( -0.210 -0.364 -2.884) 2.914 2.687 ( 3.409 5.905 -5.398) 8.697 2.958 ( -1.229 -2.129 -8.359) 8.713 3.095 ( 1.489 2.580 -5.877) 6.589 3.242 ( 0.278 0.481 -1.694) 1.783 3.315 ( -2.461 -4.263 -2.161) 5.376 3.379 ( -0.450 -0.780 -1.309) 1.589 3.671 ( -2.322 -4.021 2.620) 5.331 3.745 ( 2.125 3.681 -1.967) 4.683 3.802 ( 2.610 4.520 -6.625) 8.434 4.141 ( -5.007 -8.672 -6.044) 11.696 4.753 ( -0.851 -1.474 4.397) 4.715 4.756 ( -0.175 -0.303 8.137) 8.145 5.174 ( -1.515 -2.624 -2.703) 4.060 5.344 ( 1.153 1.996 -3.254) 3.988 5.361 ( 0.826 1.431 2.901) 3.338 5.646 ( -0.451 -0.782 2.565) 2.720 5.814 ( 2.426 4.202 0.301) 4.861 6.255 ( -0.491 -0.851 -9.856) 9.904 6.531 ( 1.936 3.354 -6.763) 7.793 ======================= Grid point 119 (22/48) ======================= q-point: ( 0.29 0.14 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.091 ( 8.417 2.342 6.242) 10.737 1.265 ( 7.919 10.454 8.400) 15.574 1.464 ( -2.828 -4.192 5.607) 7.550 1.585 ( -8.911 -6.035 2.940) 11.157 1.687 ( -2.949 -9.988 -0.453) 10.424 1.850 ( -0.846 -2.299 12.592) 12.828 2.248 ( -3.282 10.144 6.657) 12.570 2.503 ( 4.890 0.578 2.240) 5.410 2.783 ( -1.362 2.988 -1.404) 3.572 2.918 ( 4.112 -5.520 -8.766) 11.145 3.103 ( -2.362 0.115 -4.437) 5.028 3.229 ( -0.402 -2.764 -3.508) 4.484 3.277 ( 1.397 -0.540 -0.504) 1.580 3.366 ( -1.478 0.532 0.904) 1.812 3.549 ( -4.361 -3.876 4.854) 7.590 3.797 ( -1.356 5.097 -2.383) 5.788 3.909 ( 4.104 1.956 -7.221) 8.533 4.039 ( -0.922 -2.389 -12.621) 12.878 4.721 ( -1.397 -0.267 2.875) 3.208 4.754 ( 0.614 -0.860 6.627) 6.711 5.106 ( -2.396 -2.562 -1.377) 3.769 5.342 ( -2.722 3.272 -0.247) 4.263 5.445 ( 5.713 -0.129 1.955) 6.039 5.624 ( -0.272 -2.795 1.751) 3.309 5.914 ( 3.295 4.766 -1.081) 5.894 6.165 ( -4.534 -4.099 -5.879) 8.481 6.613 ( 2.210 2.668 -9.236) 9.864 ======================= Grid point 120 (23/48) ======================= q-point: ( 0.43 0.14 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( 4.642 -8.041 1.664) 9.432 1.376 ( 0.606 -1.049 1.380) 1.836 1.421 ( 0.540 -0.936 2.675) 2.885 1.470 ( -1.806 3.128 10.586) 11.185 1.605 ( 1.351 -2.340 9.579) 9.953 1.810 ( 0.207 -0.358 9.302) 9.311 2.253 ( -6.221 10.776 -0.533) 12.454 2.630 ( 2.148 -3.720 -0.525) 4.327 2.706 ( -0.635 1.100 3.835) 4.040 2.981 ( 3.388 -5.869 -7.669) 10.234 3.047 ( -1.548 2.681 -3.383) 4.585 3.211 ( 1.407 -2.437 -3.601) 4.570 3.302 ( 0.369 -0.639 -0.203) 0.765 3.340 ( 1.023 -1.772 3.786) 4.304 3.488 ( -1.850 3.205 3.824) 5.322 3.809 ( -2.673 4.630 -2.076) 5.735 3.954 ( 0.148 -0.256 -8.915) 8.920 4.028 ( 0.911 -1.578 -13.545) 13.667 4.706 ( -0.403 0.699 1.943) 2.104 4.757 ( 0.598 -1.036 6.127) 6.243 5.066 ( 0.282 -0.488 -0.919) 1.078 5.333 ( -1.989 3.446 -0.048) 3.979 5.515 ( 0.756 -1.310 5.519) 5.723 5.591 ( 2.578 -4.466 -1.300) 5.318 6.003 ( -0.650 1.127 -1.440) 1.941 6.066 ( -0.407 0.704 -5.808) 5.865 6.647 ( -0.280 0.485 -9.041) 9.059 ======================= Grid point 127 (24/48) ======================= q-point: ( 0.29 0.29 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( -1.157 -2.004 4.291) 4.875 1.364 ( -0.732 -1.267 0.830) 1.682 1.403 ( -0.037 -0.064 2.379) 2.380 1.551 ( 0.068 0.117 9.069) 9.070 1.551 ( -0.115 -0.199 14.119) 14.121 1.810 ( -1.047 -1.813 8.878) 9.121 2.476 ( 4.883 8.458 -2.691) 10.131 2.489 ( 0.762 1.321 1.016) 1.832 2.716 ( -5.263 -9.116 -7.171) 12.736 2.910 ( 2.151 3.725 1.457) 4.541 3.105 ( 0.125 0.216 -3.530) 3.538 3.164 ( -1.604 -2.779 -4.059) 5.174 3.281 ( 0.493 0.854 1.186) 1.542 3.325 ( -1.705 -2.953 3.134) 4.631 3.530 ( 0.382 0.662 4.391) 4.457 3.887 ( 1.678 2.906 -4.245) 5.411 3.937 ( 0.307 0.532 -6.451) 6.480 4.000 ( -0.642 -1.113 -14.413) 14.470 4.722 ( 0.100 0.173 2.918) 2.925 4.737 ( -0.324 -0.562 4.795) 4.839 5.062 ( -0.800 -1.385 -1.148) 1.968 5.430 ( 1.389 2.406 -2.830) 3.966 5.435 ( 1.229 2.128 5.322) 5.862 5.542 ( -2.836 -4.913 1.022) 5.764 6.006 ( 2.238 3.877 -2.427) 5.093 6.087 ( -1.947 -3.373 -4.491) 5.945 6.652 ( 0.556 0.963 -8.794) 8.864 ======================= Grid point 165 (25/48) ======================= q-point: ( 0.00 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( 0.000 -0.000 13.621) 13.621 1.088 ( 0.000 0.000 13.621) 13.621 1.676 ( 0.000 -0.000 8.707) 8.707 2.006 ( 0.000 -0.000 28.269) 28.269 2.017 ( 0.000 0.000 -15.974) 15.974 2.017 ( 0.000 0.000 -15.974) 15.974 2.396 ( 0.000 -0.000 -3.659) 3.659 2.396 ( 0.000 0.000 -3.659) 3.659 2.727 ( 0.000 0.000 21.533) 21.533 2.818 ( 0.000 0.000 -6.475) 6.475 2.818 ( 0.000 0.000 -6.475) 6.475 3.225 ( 0.000 0.000 -0.213) 0.213 3.448 ( 0.000 0.000 -2.240) 2.240 3.448 ( 0.000 0.000 -2.240) 2.240 3.536 ( 0.000 0.000 -4.980) 4.980 3.536 ( 0.000 -0.000 -4.980) 4.980 3.695 ( 0.000 0.000 3.200) 3.200 4.535 ( 0.000 -0.000 -5.719) 5.719 4.940 ( 0.000 0.000 8.102) 8.102 4.940 ( 0.000 0.000 8.102) 8.102 5.070 ( 0.000 -0.000 -6.400) 6.400 5.284 ( 0.000 0.000 -2.356) 2.356 5.284 ( 0.000 0.000 -2.356) 2.356 5.688 ( 0.000 0.000 -13.121) 13.121 5.762 ( -0.000 -0.000 2.063) 2.063 5.762 ( 0.000 0.000 2.063) 2.063 6.524 ( 0.000 0.000 -2.071) 2.071 ======================= Grid point 166 (26/48) ======================= q-point: ( 0.14 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( 2.065 1.192 12.124) 12.357 1.125 ( 3.375 1.948 12.301) 12.903 1.676 ( -0.274 -0.158 7.635) 7.641 1.906 ( -8.582 -4.955 -10.872) 14.711 1.932 ( -5.059 -2.921 -5.314) 7.897 2.065 ( 4.162 2.403 15.984) 16.691 2.385 ( -2.499 -1.443 -2.894) 4.087 2.473 ( 4.478 2.585 -4.772) 7.036 2.628 ( -1.803 -1.041 12.636) 12.806 2.815 ( -0.294 -0.170 -7.164) 7.172 2.955 ( 6.218 3.590 2.936) 7.757 3.220 ( -0.296 -0.171 -0.576) 0.670 3.359 ( -4.718 -2.724 -2.063) 5.825 3.385 ( -3.123 -1.803 -1.590) 3.941 3.575 ( 1.330 0.768 -5.706) 5.909 3.617 ( 4.736 2.735 -5.431) 7.708 3.723 ( 1.882 1.087 2.347) 3.199 4.309 ( -15.129 -8.735 -3.797) 17.877 4.899 ( -3.129 -1.806 6.086) 7.077 4.929 ( -0.745 -0.430 7.556) 7.605 5.096 ( 1.441 0.832 -5.475) 5.722 5.275 ( -0.509 -0.294 -2.342) 2.415 5.336 ( 3.511 2.027 -1.072) 4.194 5.677 ( -0.236 -0.136 -2.279) 2.295 5.782 ( 1.659 0.958 1.593) 2.492 5.912 ( 8.938 5.160 -10.055) 14.409 6.483 ( -2.932 -1.693 -2.028) 3.946 ======================= Grid point 167 (27/48) ======================= q-point: ( 0.29 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.183 ( 3.590 2.073 7.501) 8.570 1.256 ( 7.440 4.296 7.980) 11.726 1.612 ( -6.804 -3.928 -0.874) 7.905 1.702 ( -5.750 -3.320 0.549) 6.663 1.829 ( -2.994 -1.728 2.429) 4.225 2.171 ( 3.051 1.761 13.320) 13.778 2.245 ( -7.400 -4.272 0.392) 8.553 2.533 ( 2.032 1.173 -2.731) 3.600 2.723 ( 6.941 4.008 5.102) 9.501 2.795 ( -1.639 -0.946 -8.281) 8.494 3.042 ( 0.488 0.282 1.802) 1.889 3.213 ( -0.577 -0.333 -2.080) 2.185 3.289 ( -0.877 -0.506 -0.193) 1.031 3.338 ( 0.030 0.017 0.908) 0.909 3.593 ( 0.423 0.244 -5.727) 5.748 3.721 ( 3.313 1.913 -7.000) 7.977 3.757 ( 0.547 0.316 2.293) 2.378 3.967 ( -11.600 -6.697 -4.202) 14.038 4.816 ( -3.389 -1.956 4.128) 5.688 4.911 ( -0.693 -0.400 6.744) 6.791 5.100 ( -1.337 -0.772 -3.117) 3.479 5.271 ( 0.092 0.053 -2.451) 2.453 5.437 ( 5.006 2.890 -0.105) 5.781 5.673 ( -0.347 -0.200 -0.435) 0.591 5.835 ( 2.630 1.518 0.056) 3.037 6.051 ( 1.282 0.740 -9.837) 9.948 6.432 ( -0.277 -0.160 -4.253) 4.265 ======================= Grid point 168 (28/48) ======================= q-point: ( 0.43 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.250 ( 1.109 0.640 -0.872) 1.549 1.402 ( 1.830 1.057 0.741) 2.239 1.506 ( 0.747 0.431 3.555) 3.659 1.622 ( 0.215 0.124 6.445) 6.450 1.769 ( -3.288 -1.898 6.133) 7.213 2.042 ( -5.763 -3.327 7.806) 10.258 2.240 ( 0.827 0.477 8.855) 8.906 2.613 ( 4.526 2.613 -3.782) 6.451 2.724 ( -4.072 -2.351 -7.034) 8.461 2.880 ( 5.582 3.223 0.088) 6.446 2.999 ( -3.305 -1.908 -0.914) 3.924 3.190 ( -0.832 -0.480 -3.478) 3.608 3.281 ( -0.109 -0.063 0.895) 0.904 3.387 ( 2.416 1.395 1.439) 3.139 3.591 ( -1.041 -0.601 4.581) 4.737 3.720 ( -0.362 -0.209 -7.218) 7.230 3.758 ( -1.668 -0.963 -4.197) 4.618 3.841 ( -0.021 -0.012 -5.884) 5.884 4.755 ( -1.449 -0.836 3.293) 3.694 4.900 ( -0.190 -0.110 6.123) 6.127 5.058 ( -1.372 -0.792 -1.532) 2.204 5.271 ( -0.028 -0.016 -1.975) 1.975 5.560 ( 4.711 2.720 0.058) 5.440 5.649 ( -1.867 -1.078 -0.447) 2.202 5.899 ( 2.589 1.495 -3.407) 4.533 6.001 ( -3.517 -2.031 -3.927) 5.649 6.456 ( 1.115 0.644 -7.658) 7.765 ======================= Grid point 173 (29/48) ======================= q-point: ( 0.14 0.14 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( 1.335 2.312 9.550) 9.916 1.218 ( 3.959 6.857 9.136) 12.089 1.642 ( -2.646 -4.584 1.978) 5.650 1.768 ( -4.501 -7.796 -5.316) 10.455 1.838 ( -2.451 -4.246 1.617) 5.162 2.105 ( 1.087 1.883 13.556) 13.729 2.422 ( 0.594 1.029 -3.864) 4.042 2.428 ( -1.777 -3.079 1.463) 3.844 2.688 ( 3.660 6.339 6.661) 9.897 2.795 ( -1.009 -1.748 -7.319) 7.592 3.041 ( 1.827 3.164 2.590) 4.478 3.208 ( -0.868 -1.503 -1.872) 2.553 3.279 ( -2.027 -3.511 -1.173) 4.220 3.356 ( 0.330 0.572 -0.598) 0.891 3.630 ( 0.453 0.785 -4.696) 4.783 3.662 ( 2.131 3.691 -7.273) 8.430 3.755 ( 0.995 1.724 1.969) 2.800 4.049 ( -7.848 -13.593 -3.672) 16.120 4.845 ( -1.737 -3.009 4.529) 5.708 4.909 ( -0.784 -1.357 6.996) 7.169 5.106 ( -0.299 -0.518 -3.851) 3.897 5.282 ( 0.662 1.147 -2.919) 3.205 5.390 ( 1.689 2.926 0.279) 3.390 5.669 ( -0.397 -0.688 -0.704) 1.062 5.825 ( 1.753 3.036 0.810) 3.598 6.035 ( 2.453 4.249 -11.054) 12.094 6.439 ( -0.853 -1.478 -3.178) 3.607 ======================= Grid point 174 (30/48) ======================= q-point: ( 0.29 0.14 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.202 ( 2.935 -0.196 4.649) 5.502 1.370 ( 3.690 4.423 1.731) 6.014 1.490 ( -3.950 -7.133 0.131) 8.155 1.646 ( -1.831 -0.622 3.195) 3.735 1.807 ( -0.472 0.488 10.228) 10.250 2.086 ( -3.133 -4.614 8.534) 10.195 2.323 ( -6.340 5.492 3.064) 8.930 2.513 ( 7.107 -2.102 -2.952) 7.977 2.737 ( -2.076 -4.575 -6.384) 8.124 2.833 ( 4.572 5.990 2.744) 8.020 3.048 ( -2.800 0.100 -0.386) 2.828 3.156 ( 0.105 -4.538 -3.380) 5.659 3.271 ( 1.631 0.550 0.046) 1.721 3.391 ( 0.146 2.473 2.082) 3.236 3.601 ( -1.432 -1.306 -1.445) 2.417 3.732 ( 0.336 2.090 -6.394) 6.735 3.788 ( 0.657 1.538 -0.720) 1.821 3.845 ( -3.284 -4.056 -6.173) 8.083 4.787 ( -2.343 -0.618 3.634) 4.368 4.884 ( 0.221 -2.077 6.169) 6.513 5.072 ( -1.543 -1.839 -1.992) 3.119 5.303 ( -1.196 2.941 -2.665) 4.145 5.469 ( 5.569 0.151 0.194) 5.574 5.644 ( -0.854 -2.554 -0.419) 2.725 5.894 ( 1.812 3.690 -0.903) 4.209 6.039 ( -2.397 -1.790 -6.591) 7.238 6.449 ( 1.083 1.607 -6.821) 7.091 ======================= Grid point 175 (31/48) ======================= q-point: ( 0.43 0.14 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.224 ( 1.744 -3.021 0.108) 3.490 1.391 ( 0.915 -1.585 0.965) 2.069 1.431 ( 2.637 -4.567 0.007) 5.274 1.690 ( -2.625 4.546 10.563) 11.796 1.797 ( -1.906 3.301 7.278) 8.216 1.988 ( 1.037 -1.797 8.411) 8.663 2.301 ( -3.015 5.222 5.237) 7.987 2.630 ( 1.523 -2.637 0.361) 3.066 2.631 ( 2.732 -4.732 -10.028) 11.420 2.941 ( -1.043 1.806 1.684) 2.680 2.984 ( -0.912 1.580 -2.463) 3.065 3.135 ( 2.040 -3.533 -3.544) 5.404 3.302 ( -0.540 0.935 0.641) 1.256 3.386 ( 0.890 -1.542 0.592) 1.876 3.591 ( -0.552 0.955 3.422) 3.596 3.750 ( -1.108 1.919 -8.446) 8.732 3.763 ( -1.147 1.986 -2.219) 3.192 3.835 ( 0.490 -0.849 -5.611) 5.696 4.761 ( -0.789 1.367 3.437) 3.783 4.876 ( 1.201 -2.081 5.728) 6.211 5.043 ( 0.348 -0.603 -1.335) 1.505 5.305 ( -1.825 3.161 -2.074) 4.199 5.560 ( 3.115 -5.396 -1.774) 6.479 5.589 ( 0.492 -0.852 1.133) 1.500 5.955 ( -1.370 2.372 -5.061) 5.754 5.974 ( -0.042 0.073 -1.444) 1.446 6.471 ( -0.397 0.687 -8.030) 8.069 ======================= Grid point 182 (32/48) ======================= q-point: ( 0.29 0.29 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.174 ( -1.139 -1.972 3.779) 4.413 1.376 ( -1.269 -2.198 0.654) 2.621 1.383 ( -0.927 -1.606 -1.786) 2.575 1.751 ( 4.774 8.269 8.539) 12.810 1.828 ( 0.505 0.875 12.978) 13.018 1.972 ( -3.825 -6.625 6.788) 10.227 2.427 ( 1.550 2.684 -1.396) 3.399 2.484 ( 1.015 1.758 -2.477) 3.203 2.618 ( -3.625 -6.279 -1.796) 7.470 2.953 ( 2.973 5.150 1.003) 6.031 3.042 ( -0.748 -1.296 -1.698) 2.264 3.072 ( -1.601 -2.773 -4.639) 5.636 3.301 ( 1.229 2.128 0.672) 2.548 3.372 ( -1.927 -3.338 1.453) 4.119 3.604 ( 0.918 1.590 -1.027) 2.103 3.790 ( -0.208 -0.361 -1.853) 1.900 3.794 ( 0.971 1.681 -7.686) 7.928 3.807 ( -0.129 -0.224 -4.013) 4.021 4.791 ( 0.462 0.800 3.892) 4.000 4.838 ( -1.117 -1.934 5.201) 5.661 5.036 ( -0.685 -1.187 -1.342) 1.919 5.372 ( 1.720 2.979 -2.879) 4.486 5.456 ( -0.542 -0.939 -1.185) 1.607 5.584 ( -1.399 -2.423 1.210) 3.048 5.960 ( 1.386 2.401 -2.079) 3.465 5.999 ( -0.997 -1.727 -4.184) 4.635 6.479 ( 0.553 0.959 -7.992) 8.068 ======================= Grid point 220 (33/48) ======================= q-point: ( 0.00 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( 0.000 0.000 7.063) 7.063 1.296 ( 0.000 0.000 7.063) 7.063 1.734 ( 0.000 -0.000 -11.909) 11.909 1.734 ( 0.000 0.000 -11.909) 11.909 1.825 ( 0.000 -0.000 6.105) 6.105 2.324 ( 0.000 -0.000 -3.032) 3.032 2.324 ( 0.000 0.000 -3.032) 3.032 2.494 ( 0.000 0.000 20.618) 20.618 2.720 ( 0.000 0.000 -3.456) 3.456 2.720 ( 0.000 -0.000 -3.456) 3.456 3.117 ( 0.000 0.000 16.921) 16.921 3.221 ( 0.000 0.000 -0.180) 0.180 3.378 ( 0.000 0.000 -4.180) 4.180 3.378 ( 0.000 0.000 -4.180) 4.180 3.473 ( -0.000 0.000 -1.793) 1.793 3.473 ( 0.000 0.000 -1.793) 1.793 3.757 ( 0.000 0.000 2.869) 2.869 4.427 ( 0.000 0.000 -4.740) 4.740 4.954 ( 0.000 0.000 -5.083) 5.083 5.074 ( 0.000 -0.000 5.368) 5.368 5.074 ( 0.000 0.000 5.368) 5.368 5.238 ( 0.000 0.000 -2.161) 2.161 5.238 ( 0.000 0.000 -2.161) 2.161 5.422 ( 0.000 -0.000 -13.186) 13.186 5.800 ( 0.000 0.000 1.689) 1.689 5.800 ( 0.000 -0.000 1.689) 1.689 6.483 ( 0.000 -0.000 -1.955) 1.955 ======================= Grid point 221 (34/48) ======================= q-point: ( 0.14 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( 0.138 0.079 6.444) 6.446 1.311 ( 1.408 0.813 6.245) 6.453 1.674 ( -3.927 -2.267 -7.256) 8.557 1.713 ( -1.668 -0.963 -8.455) 8.672 1.884 ( 3.646 2.105 4.513) 6.172 2.257 ( -3.252 -1.877 -1.115) 3.917 2.320 ( -0.387 -0.223 -3.392) 3.421 2.521 ( -0.560 -0.323 9.670) 9.691 2.709 ( -0.815 -0.471 -3.399) 3.527 2.730 ( 2.451 1.415 2.838) 4.008 3.178 ( 2.190 1.264 13.406) 13.642 3.206 ( -1.237 -0.714 -0.960) 1.721 3.327 ( -2.089 -1.206 -0.706) 2.514 3.356 ( -0.626 -0.361 -0.795) 1.074 3.470 ( -0.422 -0.244 -4.647) 4.673 3.526 ( 3.519 2.032 -3.507) 5.368 3.771 ( 0.921 0.532 2.239) 2.478 4.230 ( -13.419 -7.748 -3.627) 15.914 4.982 ( 1.555 0.898 -3.665) 4.081 4.994 ( -4.771 -2.754 2.936) 6.242 5.068 ( -0.391 -0.226 4.526) 4.549 5.230 ( -0.490 -0.283 -2.075) 2.151 5.311 ( 4.682 2.703 -1.165) 5.530 5.532 ( 6.131 3.540 -10.290) 12.491 5.809 ( 0.598 0.345 0.795) 1.053 5.824 ( 2.484 1.434 -0.120) 2.870 6.445 ( -2.823 -1.630 -1.678) 3.666 ======================= Grid point 222 (35/48) ======================= q-point: ( 0.29 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( -1.188 -0.686 3.345) 3.615 1.367 ( 3.124 1.804 3.980) 5.372 1.576 ( -3.636 -2.099 -2.830) 5.063 1.677 ( -0.430 -0.248 -0.920) 1.046 1.952 ( 0.965 0.557 7.187) 7.273 2.200 ( -2.244 -1.296 -3.258) 4.163 2.316 ( 1.043 0.602 -2.832) 3.078 2.484 ( -1.497 -0.865 3.035) 3.493 2.685 ( -1.188 -0.686 -2.890) 3.199 2.816 ( 3.867 2.233 3.970) 5.975 3.119 ( -4.825 -2.786 3.406) 6.531 3.164 ( -2.031 -1.172 -2.040) 3.108 3.312 ( -0.340 -0.196 0.917) 0.998 3.397 ( 1.298 0.750 3.631) 3.928 3.485 ( 3.193 1.844 -3.054) 4.788 3.592 ( 0.728 0.420 -5.667) 5.729 3.779 ( -0.888 -0.513 0.198) 1.044 3.941 ( -7.778 -4.491 1.490) 9.104 4.884 ( -3.808 -2.198 2.425) 5.021 5.004 ( -0.088 -0.051 0.899) 0.905 5.058 ( -0.691 -0.399 0.852) 1.167 5.225 ( 0.158 0.091 -2.064) 2.072 5.423 ( 4.707 2.718 -0.985) 5.524 5.620 ( 1.295 0.748 -4.960) 5.180 5.823 ( 0.415 0.239 -1.598) 1.669 5.908 ( 3.400 1.963 -3.386) 5.184 6.375 ( -2.425 -1.400 -1.833) 3.347 ======================= Grid point 223 (36/48) ======================= q-point: ( 0.43 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.247 ( -1.666 -0.962 1.287) 2.314 1.435 ( 2.144 1.238 2.316) 3.390 1.514 ( -1.796 -1.037 -2.210) 3.031 1.735 ( 5.345 3.086 4.299) 7.522 1.893 ( -5.605 -3.236 5.827) 8.709 2.154 ( -0.987 -0.570 3.999) 4.158 2.382 ( 3.507 2.025 -2.044) 4.536 2.450 ( -1.746 -1.008 -2.464) 3.184 2.657 ( -0.883 -0.510 -0.737) 1.258 2.905 ( 3.632 2.097 1.358) 4.408 3.009 ( -4.216 -2.434 1.428) 5.073 3.123 ( -1.074 -0.620 -2.444) 2.741 3.324 ( 1.535 0.886 1.126) 2.100 3.381 ( -1.830 -1.057 -0.299) 2.134 3.500 ( -2.966 -1.712 -10.328) 10.881 3.611 ( 2.757 1.592 -3.087) 4.435 3.751 ( -0.796 -0.460 0.460) 1.028 3.890 ( 0.518 0.299 8.764) 8.784 4.822 ( -1.354 -0.782 3.128) 3.497 4.999 ( 0.012 0.007 3.254) 3.254 5.030 ( -1.227 -0.709 -0.650) 1.559 5.232 ( 0.219 0.127 -1.898) 1.915 5.530 ( 3.788 2.187 -2.930) 5.265 5.617 ( -1.245 -0.719 -2.484) 2.870 5.822 ( -0.362 -0.209 -3.638) 3.662 5.952 ( 0.553 0.319 -1.377) 1.518 6.346 ( -0.247 -0.143 -3.490) 3.502 ======================= Grid point 228 (37/48) ======================= q-point: ( 0.14 0.14 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.298 ( -0.207 -0.359 5.701) 5.716 1.343 ( 1.221 2.114 3.390) 4.177 1.590 ( -3.068 -5.314 -4.324) 7.507 1.689 ( -0.345 -0.598 -2.444) 2.540 1.953 ( 2.178 3.773 6.833) 8.104 2.197 ( -1.866 -3.232 -2.911) 4.733 2.328 ( 0.456 0.790 -5.161) 5.241 2.492 ( -1.090 -1.889 5.867) 6.259 2.691 ( -0.735 -1.272 -3.251) 3.568 2.792 ( 2.302 3.986 4.345) 6.330 3.167 ( -1.918 -3.322 -2.140) 4.393 3.175 ( -1.550 -2.684 6.484) 7.187 3.276 ( -1.353 -2.344 0.801) 2.822 3.378 ( 2.179 3.775 2.905) 5.238 3.525 ( 1.594 2.761 -6.348) 7.104 3.553 ( 0.716 1.240 -2.027) 2.482 3.784 ( 0.177 0.306 0.810) 0.884 4.001 ( -6.502 -11.261 -0.799) 13.028 4.916 ( -2.231 -3.864 2.264) 5.004 5.001 ( 0.029 0.049 0.021) 0.061 5.058 ( -0.333 -0.577 1.449) 1.595 5.231 ( 0.373 0.646 -2.141) 2.267 5.384 ( 2.157 3.735 -0.489) 4.341 5.600 ( 0.898 1.555 -6.204) 6.458 5.842 ( 1.172 2.029 0.822) 2.483 5.871 ( 1.985 3.437 -4.812) 6.238 6.393 ( -1.650 -2.857 -1.633) 3.681 ======================= Grid point 229 (38/48) ======================= q-point: ( 0.29 0.14 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( -1.909 -1.160 2.863) 3.631 1.383 ( 2.389 -0.642 0.829) 2.609 1.487 ( -1.467 -5.622 -0.801) 5.865 1.727 ( 2.525 5.392 3.835) 7.082 1.988 ( -3.717 2.576 6.878) 8.231 2.137 ( 0.045 -3.964 -0.720) 4.029 2.360 ( 1.629 2.599 -4.992) 5.859 2.463 ( -0.845 -0.942 3.338) 3.570 2.661 ( -0.841 -1.586 -1.521) 2.353 2.875 ( 2.764 3.268 1.770) 4.632 3.063 ( -4.629 -2.849 0.335) 5.446 3.115 ( -0.871 -3.799 -0.023) 3.898 3.276 ( 2.276 -0.544 -0.023) 2.340 3.430 ( -1.349 1.133 0.576) 1.853 3.511 ( -2.162 -3.089 -5.439) 6.618 3.593 ( 1.961 2.445 -5.973) 6.745 3.760 ( -1.275 -1.385 -0.918) 2.095 3.896 ( 0.119 1.026 7.329) 7.401 4.853 ( -2.115 -0.498 2.707) 3.471 4.985 ( -0.046 -1.948 3.473) 3.982 5.037 ( -0.866 -1.394 -0.897) 1.870 5.253 ( -0.333 2.658 -2.190) 3.460 5.460 ( 4.181 0.324 -0.839) 4.277 5.596 ( -0.324 -2.470 -4.153) 4.843 5.870 ( -1.267 3.451 -1.905) 4.141 5.932 ( 1.887 0.288 -3.264) 3.781 6.354 ( -0.618 -0.374 -2.952) 3.039 ======================= Grid point 230 (39/48) ======================= q-point: ( 0.43 0.14 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( -0.025 0.044 1.896) 1.896 1.422 ( 1.301 -2.253 2.182) 3.395 1.425 ( 2.853 -4.941 -1.077) 5.806 1.865 ( -1.656 2.869 6.776) 7.543 1.876 ( -3.382 5.858 1.458) 6.919 2.124 ( 1.451 -2.512 4.736) 5.554 2.423 ( -0.435 0.753 5.825) 5.889 2.426 ( 0.106 -0.184 -9.057) 9.059 2.641 ( 0.575 -0.996 0.643) 1.317 2.955 ( -0.854 1.479 -0.293) 1.733 2.967 ( 0.190 -0.330 0.928) 1.003 3.084 ( 1.532 -2.653 -1.274) 3.318 3.331 ( 0.556 -0.963 1.465) 1.839 3.358 ( 0.286 -0.496 -3.207) 3.258 3.483 ( -0.102 0.176 -8.366) 8.368 3.640 ( -0.708 1.226 -5.347) 5.531 3.736 ( 0.510 -0.884 -0.392) 1.093 3.917 ( -1.074 1.860 10.148) 10.373 4.832 ( -0.968 1.677 3.391) 3.905 4.975 ( 1.351 -2.341 4.075) 4.890 5.017 ( 0.255 -0.441 -1.228) 1.330 5.264 ( -1.686 2.920 -1.897) 3.868 5.524 ( 3.412 -5.910 -1.661) 7.024 5.557 ( 0.039 -0.067 -3.852) 3.853 5.873 ( -2.029 3.515 -3.189) 5.161 5.948 ( 0.329 -0.570 -1.084) 1.268 6.350 ( -0.251 0.435 -4.074) 4.105 ======================= Grid point 237 (40/48) ======================= q-point: ( 0.29 0.29 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( -0.944 -1.634 2.855) 3.423 1.364 ( -0.094 -0.163 0.046) 0.193 1.396 ( -1.603 -2.776 1.315) 3.464 1.874 ( 4.522 7.832 4.124) 9.939 2.030 ( -0.436 -0.754 6.731) 6.787 2.037 ( -2.387 -4.135 -0.179) 4.778 2.412 ( 1.325 2.295 -3.358) 4.278 2.445 ( -0.540 -0.934 2.776) 2.979 2.627 ( -0.765 -1.326 1.436) 2.099 2.943 ( 1.802 3.121 -0.360) 3.622 3.004 ( -1.610 -2.788 -1.866) 3.721 3.045 ( -1.162 -2.013 1.001) 2.531 3.297 ( 1.193 2.066 -1.365) 2.749 3.371 ( -2.720 -4.711 -1.906) 5.764 3.485 ( 0.181 0.314 -6.749) 6.759 3.657 ( 1.734 3.004 -5.499) 6.502 3.724 ( -1.192 -2.065 -2.469) 3.432 3.940 ( 1.057 1.831 10.390) 10.603 4.866 ( 0.872 1.510 3.402) 3.823 4.933 ( -1.507 -2.609 4.138) 5.119 5.012 ( -0.472 -0.818 -1.054) 1.415 5.321 ( 1.955 3.387 -2.192) 4.483 5.427 ( -1.668 -2.890 -1.414) 3.624 5.559 ( -0.455 -0.788 -3.453) 3.571 5.927 ( 0.643 1.114 -1.311) 1.836 5.928 ( 0.065 0.113 -2.886) 2.889 6.356 ( 0.181 0.313 -4.259) 4.275 ======================= Grid point 275 (41/48) ======================= q-point: ( 0.00 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.369 ( 0.000 0.000 0.997) 0.997 1.369 ( 0.000 -0.000 0.997) 0.997 1.574 ( 0.000 0.000 -3.907) 3.907 1.574 ( 0.000 0.000 -3.907) 3.907 1.908 ( 0.000 0.000 2.177) 2.177 2.290 ( 0.000 0.000 -0.571) 0.571 2.290 ( 0.000 0.000 -0.571) 0.571 2.676 ( 0.000 -0.000 -1.108) 1.108 2.676 ( 0.000 -0.000 -1.108) 1.108 2.789 ( 0.000 -0.000 8.224) 8.224 3.218 ( 0.000 -0.000 -0.071) 0.071 3.313 ( 0.000 -0.000 -1.880) 1.880 3.313 ( 0.000 0.000 -1.880) 1.880 3.352 ( 0.000 0.000 6.109) 6.109 3.450 ( 0.000 0.000 -0.544) 0.544 3.450 ( 0.000 -0.000 -0.544) 0.544 3.800 ( 0.000 0.000 1.324) 1.324 4.367 ( 0.000 0.000 -1.229) 1.229 4.882 ( 0.000 0.000 -1.942) 1.942 5.151 ( 0.000 -0.000 2.384) 2.384 5.151 ( 0.000 0.000 2.384) 2.384 5.202 ( 0.000 0.000 -1.375) 1.375 5.202 ( 0.000 0.000 -1.375) 1.375 5.211 ( 0.000 0.000 -6.572) 6.572 5.824 ( 0.000 -0.000 0.643) 0.643 5.824 ( -0.000 -0.000 0.643) 0.643 6.454 ( 0.000 0.000 -0.810) 0.810 ======================= Grid point 276 (42/48) ======================= q-point: ( 0.14 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.370 ( -0.248 -0.143 1.413) 1.442 1.389 ( 1.655 0.955 2.159) 2.883 1.549 ( -2.030 -1.172 -4.145) 4.762 1.595 ( 1.799 1.039 -3.275) 3.878 1.960 ( 4.254 2.456 2.183) 5.375 2.226 ( -4.474 -2.583 -0.753) 5.221 2.275 ( -1.210 -0.699 -0.971) 1.702 2.608 ( -3.658 -2.112 0.601) 4.267 2.666 ( -0.630 -0.364 -1.036) 1.266 2.844 ( 2.698 1.557 5.242) 6.098 3.185 ( -2.377 -1.372 -0.762) 2.848 3.285 ( -2.414 -1.394 0.035) 2.787 3.339 ( 0.546 0.315 1.086) 1.256 3.383 ( -0.292 -0.169 -1.227) 1.273 3.420 ( 0.536 0.309 1.120) 1.279 3.497 ( 4.129 2.384 0.899) 4.851 3.806 ( 0.192 0.111 1.135) 1.157 4.185 ( -11.858 -6.846 -0.897) 13.722 4.922 ( 2.842 1.641 -1.681) 3.688 5.018 ( -5.952 -3.436 -0.221) 6.876 5.137 ( -1.107 -0.639 2.080) 2.441 5.197 ( -0.300 -0.173 -1.129) 1.181 5.304 ( 5.546 3.202 0.710) 6.444 5.365 ( 7.995 4.616 -5.539) 10.766 5.817 ( -0.619 -0.357 0.216) 0.746 5.836 ( 1.218 0.703 0.484) 1.488 6.421 ( -2.508 -1.448 -0.656) 2.970 ======================= Grid point 277 (43/48) ======================= q-point: ( 0.29 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( -1.707 -0.985 2.652) 3.304 1.435 ( 1.561 0.901 2.710) 3.255 1.493 ( -1.982 -1.144 -4.428) 4.984 1.664 ( 4.138 2.389 -0.966) 4.875 2.069 ( 0.648 0.374 4.474) 4.536 2.138 ( 0.860 0.496 -2.921) 3.085 2.237 ( -1.721 -0.993 -2.401) 3.117 2.539 ( -2.040 -1.178 1.193) 2.640 2.655 ( -0.205 -0.118 -0.567) 0.615 2.890 ( 1.317 0.760 2.546) 2.965 3.116 ( -3.345 -1.931 -0.852) 3.956 3.201 ( -4.010 -2.315 3.500) 5.804 3.282 ( -2.755 -1.591 -3.791) 4.949 3.409 ( 1.021 0.589 1.632) 2.013 3.468 ( 2.555 1.475 -3.390) 4.494 3.540 ( -3.446 -1.989 0.639) 4.030 3.795 ( -1.097 -0.633 1.146) 1.708 3.990 ( -1.345 -0.776 2.276) 2.755 4.907 ( -3.095 -1.787 0.219) 3.581 4.983 ( 1.738 1.003 -0.983) 2.234 5.101 ( -1.815 -1.048 1.504) 2.580 5.194 ( 0.162 0.093 -0.873) 0.893 5.409 ( 3.351 1.935 -0.289) 3.881 5.520 ( 4.362 2.518 -3.510) 6.139 5.795 ( -1.074 -0.620 -0.708) 1.428 5.886 ( 2.689 1.552 -0.141) 3.108 6.353 ( -2.786 -1.608 -0.509) 3.257 ======================= Grid point 278 (44/48) ======================= q-point: ( 0.43 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.306 ( -1.148 -0.663 4.189) 4.394 1.426 ( -0.993 -0.573 -4.371) 4.519 1.493 ( 0.705 0.407 1.389) 1.610 1.784 ( 5.126 2.960 0.875) 5.983 1.977 ( -4.678 -2.701 2.253) 5.853 2.190 ( -0.609 -0.352 -1.084) 1.292 2.258 ( 3.389 1.956 -2.236) 4.507 2.506 ( -0.807 -0.466 1.827) 2.051 2.655 ( 0.077 0.044 0.142) 0.167 2.920 ( 1.292 0.746 0.111) 1.496 3.038 ( -2.670 -1.542 1.124) 3.282 3.133 ( -1.428 -0.824 3.560) 3.923 3.251 ( 0.849 0.490 -6.102) 6.180 3.347 ( -6.348 -3.665 -4.042) 8.371 3.445 ( -0.285 -0.165 4.495) 4.507 3.534 ( 1.595 0.921 -4.177) 4.565 3.768 ( -0.889 -0.513 0.680) 1.231 4.045 ( 2.648 1.529 4.977) 5.842 4.867 ( -0.614 -0.355 1.237) 1.425 5.001 ( 0.075 0.043 -0.569) 0.576 5.062 ( -1.092 -0.631 1.418) 1.898 5.203 ( 0.330 0.191 -0.868) 0.948 5.464 ( 1.259 0.727 -2.540) 2.927 5.578 ( 0.938 0.541 -1.072) 1.524 5.773 ( -0.606 -0.350 -1.218) 1.405 5.937 ( 1.166 0.673 -0.324) 1.384 6.307 ( -0.927 -0.535 -0.803) 1.338 ======================= Grid point 283 (45/48) ======================= q-point: ( 0.14 0.14 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( 0.048 0.083 0.877) 0.882 1.394 ( -0.172 -0.298 4.463) 4.477 1.501 ( -1.689 -2.925 -4.622) 5.725 1.648 ( 2.443 4.231 -1.692) 5.171 2.056 ( 3.671 6.358 3.092) 7.966 2.146 ( -2.604 -4.511 -1.184) 5.342 2.247 ( -1.014 -1.756 -2.439) 3.172 2.558 ( -1.234 -2.137 1.080) 2.694 2.654 ( -0.350 -0.606 -0.806) 1.067 2.879 ( 0.814 1.410 3.175) 3.568 3.134 ( -1.959 -3.393 -0.971) 4.036 3.244 ( -1.793 -3.105 1.589) 3.922 3.302 ( -1.963 -3.401 1.417) 4.175 3.396 ( -0.239 -0.414 -0.964) 1.076 3.425 ( 1.860 3.222 -3.326) 4.991 3.569 ( 0.450 0.780 1.566) 1.807 3.800 ( -0.561 -0.973 0.941) 1.465 4.012 ( -3.257 -5.641 1.121) 6.609 4.933 ( -2.117 -3.667 -0.107) 4.236 4.970 ( 1.321 2.287 -1.192) 2.898 5.109 ( -1.187 -2.056 1.722) 2.933 5.200 ( 0.352 0.609 -0.906) 1.147 5.384 ( 2.165 3.749 0.610) 4.372 5.478 ( 2.478 4.292 -4.546) 6.725 5.824 ( 0.557 0.965 -0.816) 1.381 5.854 ( 0.844 1.462 0.333) 1.720 6.372 ( -1.699 -2.943 -0.515) 3.437 ======================= Grid point 284 (46/48) ======================= q-point: ( 0.29 0.14 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.336 ( -2.844 -0.804 3.613) 4.668 1.394 ( 1.012 -3.335 -0.872) 3.593 1.462 ( 0.750 -1.919 -0.962) 2.274 1.765 ( 3.824 6.948 0.211) 7.934 2.046 ( -4.711 -1.732 0.207) 5.024 2.161 ( 1.587 -1.774 2.418) 3.393 2.252 ( 2.386 5.037 -3.749) 6.717 2.523 ( -1.367 -0.650 1.466) 2.107 2.649 ( 0.314 -0.229 -0.092) 0.399 2.908 ( 1.260 1.314 1.142) 2.149 3.057 ( -2.350 -3.376 -0.140) 4.116 3.157 ( -3.304 -2.997 3.239) 5.513 3.250 ( -0.887 -0.806 -2.504) 2.776 3.379 ( -0.883 -3.534 -3.319) 4.928 3.469 ( -4.278 -3.431 0.559) 5.512 3.510 ( 2.435 2.210 -2.760) 4.293 3.767 ( -1.015 -2.337 0.687) 2.639 4.028 ( 2.671 4.116 4.424) 6.606 4.887 ( -1.080 0.159 0.732) 1.314 4.997 ( 0.339 0.162 -0.496) 0.622 5.060 ( -1.084 -2.786 1.415) 3.308 5.222 ( -0.104 2.566 -0.888) 2.718 5.446 ( 1.983 1.233 -0.366) 2.364 5.514 ( 1.454 -2.962 -2.954) 4.429 5.833 ( -2.080 3.513 -1.163) 4.245 5.905 ( 2.792 0.368 -0.346) 2.837 6.320 ( -1.277 -1.247 -0.705) 1.919 ======================= Grid point 285 (47/48) ======================= q-point: ( 0.43 0.14 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( 0.291 -0.504 4.010) 4.053 1.380 ( 1.216 -2.107 -3.385) 4.168 1.465 ( 1.553 -2.689 1.550) 3.471 1.884 ( -2.874 4.978 -0.084) 5.749 1.952 ( -0.542 0.938 2.053) 2.322 2.150 ( 1.827 -3.164 -1.251) 3.862 2.328 ( -2.370 4.105 -1.006) 4.846 2.500 ( 0.199 -0.345 1.874) 1.916 2.653 ( 0.100 -0.174 0.438) 0.482 2.941 ( -0.651 1.128 -0.719) 1.488 3.005 ( 0.718 -1.244 1.922) 2.399 3.103 ( 1.189 -2.060 2.924) 3.769 3.267 ( 0.174 -0.302 -6.188) 6.198 3.289 ( 0.196 -0.340 -2.695) 2.724 3.429 ( 1.092 -1.892 1.566) 2.688 3.555 ( -1.086 1.881 -2.872) 3.601 3.738 ( 1.338 -2.317 0.204) 2.683 4.085 ( -1.140 1.974 5.199) 5.677 4.883 ( -1.028 1.781 1.478) 2.532 4.998 ( 0.126 -0.217 -0.530) 0.587 5.031 ( 1.302 -2.255 1.510) 3.010 5.236 ( -1.677 2.904 -0.794) 3.446 5.478 ( -0.270 0.468 -2.878) 2.928 5.500 ( 3.480 -6.027 -0.708) 6.995 5.831 ( -2.296 3.977 -1.076) 4.716 5.934 ( 0.502 -0.870 -0.376) 1.073 6.304 ( -0.075 0.130 -0.997) 1.008 ======================= Grid point 292 (48/48) ======================= q-point: ( 0.29 0.29 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.283 ( -1.405 -2.434 1.360) 3.122 1.377 ( 0.389 0.675 0.726) 1.064 1.419 ( -1.029 -1.782 0.788) 2.203 1.918 ( 4.093 7.090 0.584) 8.208 2.015 ( -0.929 -1.609 -0.838) 2.038 2.087 ( -2.319 -4.017 0.201) 4.643 2.383 ( 3.363 5.825 -0.014) 6.726 2.493 ( -1.439 -2.492 1.371) 3.188 2.650 ( 0.130 0.226 0.717) 0.763 2.953 ( 1.613 2.794 0.727) 3.307 2.996 ( -1.190 -2.061 0.478) 2.427 3.075 ( -2.264 -3.922 1.799) 4.872 3.254 ( 0.496 0.859 -2.068) 2.293 3.300 ( -2.003 -3.469 -3.831) 5.543 3.399 ( -1.021 -1.768 -1.918) 2.801 3.590 ( 2.450 4.244 -1.434) 5.106 3.700 ( -2.139 -3.706 -0.326) 4.291 4.109 ( 1.474 2.553 5.156) 5.939 4.915 ( 1.285 2.226 1.352) 2.905 4.991 ( -0.929 -1.610 1.170) 2.196 4.999 ( -1.006 -1.743 0.083) 2.014 5.290 ( 2.075 3.595 -0.875) 4.242 5.408 ( -2.383 -4.128 -0.421) 4.785 5.484 ( 0.157 0.273 -2.861) 2.879 5.889 ( 0.687 1.189 -1.005) 1.702 5.909 ( 0.212 0.367 -0.447) 0.616 6.306 ( -0.120 -0.208 -1.095) 1.121 =================== 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 3/14553 10.0 136.280 136.280 132.009 0.000 -0.000 0.000 3/14553 20.0 17.419 17.419 18.187 0.000 0.000 0.000 3/14553 30.0 6.793 6.793 7.336 0.000 0.000 0.000 3/14553 40.0 3.990 3.990 4.413 0.000 0.000 0.000 3/14553 50.0 2.812 2.812 3.180 0.000 0.000 0.000 3/14553 60.0 2.180 2.180 2.517 0.000 0.000 0.000 3/14553 70.0 1.789 1.789 2.103 0.000 0.000 0.000 3/14553 80.0 1.523 1.523 1.818 0.000 0.000 0.000 3/14553 90.0 1.329 1.329 1.607 0.000 0.000 0.000 3/14553 100.0 1.182 1.182 1.444 0.000 0.000 0.000 3/14553 110.0 1.065 1.065 1.313 0.000 0.000 0.000 3/14553 120.0 0.970 0.970 1.205 0.000 0.000 0.000 3/14553 130.0 0.892 0.892 1.115 0.000 0.000 0.000 3/14553 140.0 0.825 0.825 1.037 0.000 0.000 0.000 3/14553 150.0 0.768 0.768 0.970 0.000 0.000 0.000 3/14553 160.0 0.719 0.719 0.911 0.000 0.000 0.000 3/14553 170.0 0.676 0.676 0.859 0.000 0.000 0.000 3/14553 180.0 0.638 0.638 0.813 0.000 0.000 0.000 3/14553 190.0 0.604 0.604 0.771 0.000 0.000 0.000 3/14553 200.0 0.573 0.573 0.734 0.000 0.000 0.000 3/14553 210.0 0.546 0.546 0.700 0.000 0.000 0.000 3/14553 220.0 0.521 0.521 0.669 0.000 0.000 0.000 3/14553 230.0 0.498 0.498 0.641 0.000 0.000 0.000 3/14553 240.0 0.477 0.477 0.615 0.000 0.000 0.000 3/14553 250.0 0.458 0.458 0.591 0.000 0.000 0.000 3/14553 260.0 0.440 0.440 0.568 0.000 0.000 0.000 3/14553 270.0 0.424 0.424 0.548 0.000 0.000 0.000 3/14553 280.0 0.409 0.409 0.529 0.000 0.000 0.000 3/14553 290.0 0.395 0.395 0.511 0.000 0.000 0.000 3/14553 300.0 0.381 0.381 0.494 0.000 0.000 0.000 3/14553 310.0 0.369 0.369 0.479 0.000 0.000 0.000 3/14553 320.0 0.358 0.358 0.464 0.000 0.000 0.000 3/14553 330.0 0.347 0.347 0.450 0.000 0.000 0.000 3/14553 340.0 0.337 0.337 0.437 0.000 0.000 0.000 3/14553 350.0 0.327 0.327 0.425 0.000 0.000 0.000 3/14553 360.0 0.318 0.318 0.413 0.000 0.000 0.000 3/14553 370.0 0.309 0.309 0.402 0.000 0.000 0.000 3/14553 380.0 0.301 0.301 0.392 0.000 0.000 0.000 3/14553 390.0 0.293 0.293 0.382 0.000 0.000 0.000 3/14553 400.0 0.286 0.286 0.373 0.000 0.000 0.000 3/14553 410.0 0.279 0.279 0.364 0.000 0.000 0.000 3/14553 420.0 0.273 0.273 0.355 0.000 0.000 0.000 3/14553 430.0 0.266 0.266 0.347 0.000 0.000 0.000 3/14553 440.0 0.260 0.260 0.339 0.000 0.000 0.000 3/14553 450.0 0.254 0.254 0.332 0.000 0.000 0.000 3/14553 460.0 0.249 0.249 0.325 0.000 0.000 0.000 3/14553 470.0 0.244 0.244 0.318 0.000 0.000 0.000 3/14553 480.0 0.239 0.239 0.311 0.000 0.000 0.000 3/14553 490.0 0.234 0.234 0.305 0.000 0.000 0.000 3/14553 500.0 0.229 0.229 0.299 0.000 0.000 0.000 3/14553 510.0 0.225 0.225 0.293 0.000 0.000 0.000 3/14553 520.0 0.220 0.220 0.288 0.000 0.000 0.000 3/14553 530.0 0.216 0.216 0.282 0.000 0.000 0.000 3/14553 540.0 0.212 0.212 0.277 0.000 0.000 0.000 3/14553 550.0 0.208 0.208 0.272 0.000 0.000 0.000 3/14553 560.0 0.205 0.205 0.267 0.000 0.000 0.000 3/14553 570.0 0.201 0.201 0.263 0.000 0.000 0.000 3/14553 580.0 0.198 0.198 0.258 0.000 0.000 0.000 3/14553 590.0 0.194 0.194 0.254 0.000 0.000 0.000 3/14553 600.0 0.191 0.191 0.250 0.000 0.000 0.000 3/14553 610.0 0.188 0.188 0.246 0.000 0.000 0.000 3/14553 620.0 0.185 0.185 0.242 0.000 0.000 0.000 3/14553 630.0 0.182 0.182 0.238 0.000 0.000 0.000 3/14553 640.0 0.179 0.179 0.234 0.000 0.000 0.000 3/14553 650.0 0.176 0.176 0.231 0.000 0.000 0.000 3/14553 660.0 0.174 0.174 0.227 0.000 0.000 0.000 3/14553 670.0 0.171 0.171 0.224 0.000 0.000 0.000 3/14553 680.0 0.169 0.169 0.221 0.000 0.000 0.000 3/14553 690.0 0.166 0.166 0.217 0.000 0.000 0.000 3/14553 700.0 0.164 0.164 0.214 0.000 0.000 0.000 3/14553 710.0 0.161 0.161 0.211 0.000 0.000 0.000 3/14553 720.0 0.159 0.159 0.208 0.000 0.000 0.000 3/14553 730.0 0.157 0.157 0.206 0.000 0.000 0.000 3/14553 740.0 0.155 0.155 0.203 0.000 0.000 0.000 3/14553 750.0 0.153 0.153 0.200 0.000 0.000 0.000 3/14553 760.0 0.151 0.151 0.198 0.000 0.000 0.000 3/14553 770.0 0.149 0.149 0.195 0.000 0.000 0.000 3/14553 780.0 0.147 0.147 0.192 0.000 0.000 0.000 3/14553 790.0 0.145 0.145 0.190 0.000 0.000 0.000 3/14553 800.0 0.143 0.143 0.188 0.000 0.000 0.000 3/14553 810.0 0.142 0.142 0.185 0.000 0.000 0.000 3/14553 820.0 0.140 0.140 0.183 0.000 0.000 0.000 3/14553 830.0 0.138 0.138 0.181 0.000 0.000 0.000 3/14553 840.0 0.137 0.137 0.179 0.000 0.000 0.000 3/14553 850.0 0.135 0.135 0.177 0.000 0.000 0.000 3/14553 860.0 0.133 0.133 0.175 0.000 0.000 0.000 3/14553 870.0 0.132 0.132 0.173 0.000 0.000 0.000 3/14553 880.0 0.130 0.130 0.171 0.000 0.000 0.000 3/14553 890.0 0.129 0.129 0.169 0.000 0.000 0.000 3/14553 900.0 0.127 0.127 0.167 0.000 0.000 0.000 3/14553 910.0 0.126 0.126 0.165 0.000 0.000 0.000 3/14553 920.0 0.125 0.125 0.163 0.000 0.000 0.000 3/14553 930.0 0.123 0.123 0.162 0.000 0.000 0.000 3/14553 940.0 0.122 0.122 0.160 0.000 0.000 0.000 3/14553 950.0 0.121 0.121 0.158 0.000 0.000 0.000 3/14553 960.0 0.120 0.120 0.157 0.000 0.000 0.000 3/14553 970.0 0.118 0.118 0.155 0.000 0.000 0.000 3/14553 980.0 0.117 0.117 0.153 0.000 0.000 0.000 3/14553 990.0 0.116 0.116 0.152 0.000 0.000 0.000 3/14553 1000.0 0.115 0.115 0.150 0.000 0.000 0.000 3/14553 Thermal conductivity related properties were written into "kappa-m7711.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 17:45:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|