----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 18:04:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [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 9.074386418494619 0.000000000000000 0.000000000000000 b -4.537193209247310 7.858649162172828 0.000000000000000 c 0.000000000000000 0.000000000000000 5.103302290000000 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 I 0.00000000000000 0.40674748631941 0.50000000000000 126.904 *5 I 0.74315308926687 0.00000000000000 0.00000000000000 126.904 6 I 0.00000000000000 0.74315308926687 0.00000000000000 126.904 7 I 0.40674748631941 0.00000000000000 0.50000000000000 126.904 8 I 0.59325251368059 0.59325251368059 0.50000000000000 126.904 9 I 0.25684691073313 0.25684691073313 0.00000000000000 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.074386418494619 0.000000000000000 0.000000000000000 b -4.537193209247310 7.858649162172828 0.000000000000000 c 0.000000000000000 0.000000000000000 5.103302290000000 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 I 0.00000000000000 0.40674748631941 0.50000000000000 126.904 > 4 *5 I 0.74315308926687 0.00000000000000 0.00000000000000 126.904 > 5 6 I 0.00000000000000 0.74315308926687 0.00000000000000 126.904 > 6 7 I 0.40674748631941 0.00000000000000 0.50000000000000 126.904 > 7 8 I 0.59325251368059 0.59325251368059 0.50000000000000 126.904 > 8 9 I 0.25684691073313 0.25684691073313 0.00000000000000 126.904 > 9 -------------------------------- super cell -------------------------------- Lattice vectors: a 18.148772836989238 0.000000000000000 0.000000000000000 b -9.074386418494621 15.717298324345656 0.000000000000000 c 0.000000000000000 0.000000000000000 20.413209160000001 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 I 0.00000000000000 0.20337374315970 0.12500000000000 126.904 > 4 50 I 0.50000000000000 0.20337374315970 0.12500000000000 126.904 > 4 51 I 0.00000000000000 0.70337374315970 0.12500000000000 126.904 > 4 52 I 0.50000000000000 0.70337374315970 0.12500000000000 126.904 > 4 53 I 0.00000000000000 0.20337374315970 0.37500000000000 126.904 > 4 54 I 0.50000000000000 0.20337374315970 0.37500000000000 126.904 > 4 55 I 0.00000000000000 0.70337374315970 0.37500000000000 126.904 > 4 56 I 0.50000000000000 0.70337374315970 0.37500000000000 126.904 > 4 57 I 0.00000000000000 0.20337374315970 0.62500000000000 126.904 > 4 58 I 0.50000000000000 0.20337374315970 0.62500000000000 126.904 > 4 59 I 0.00000000000000 0.70337374315970 0.62500000000000 126.904 > 4 60 I 0.50000000000000 0.70337374315970 0.62500000000000 126.904 > 4 61 I 0.00000000000000 0.20337374315970 0.87500000000000 126.904 > 4 62 I 0.50000000000000 0.20337374315970 0.87500000000000 126.904 > 4 63 I 0.00000000000000 0.70337374315970 0.87500000000000 126.904 > 4 64 I 0.50000000000000 0.70337374315970 0.87500000000000 126.904 > 4 *65 I 0.37157654463344 0.00000000000000 0.00000000000000 126.904 > 5 66 I 0.87157654463344 0.00000000000000 0.00000000000000 126.904 > 5 67 I 0.37157654463344 0.50000000000000 0.00000000000000 126.904 > 5 68 I 0.87157654463344 0.50000000000000 0.00000000000000 126.904 > 5 69 I 0.37157654463344 0.00000000000000 0.25000000000000 126.904 > 5 70 I 0.87157654463344 0.00000000000000 0.25000000000000 126.904 > 5 71 I 0.37157654463344 0.50000000000000 0.25000000000000 126.904 > 5 72 I 0.87157654463344 0.50000000000000 0.25000000000000 126.904 > 5 73 I 0.37157654463344 0.00000000000000 0.50000000000000 126.904 > 5 74 I 0.87157654463344 0.00000000000000 0.50000000000000 126.904 > 5 75 I 0.37157654463344 0.50000000000000 0.50000000000000 126.904 > 5 76 I 0.87157654463344 0.50000000000000 0.50000000000000 126.904 > 5 77 I 0.37157654463344 0.00000000000000 0.75000000000000 126.904 > 5 78 I 0.87157654463344 0.00000000000000 0.75000000000000 126.904 > 5 79 I 0.37157654463344 0.50000000000000 0.75000000000000 126.904 > 5 80 I 0.87157654463344 0.50000000000000 0.75000000000000 126.904 > 5 81 I 0.00000000000000 0.37157654463344 0.00000000000000 126.904 > 6 82 I 0.50000000000000 0.37157654463344 0.00000000000000 126.904 > 6 83 I 0.00000000000000 0.87157654463344 0.00000000000000 126.904 > 6 84 I 0.50000000000000 0.87157654463344 0.00000000000000 126.904 > 6 85 I 0.00000000000000 0.37157654463344 0.25000000000000 126.904 > 6 86 I 0.50000000000000 0.37157654463344 0.25000000000000 126.904 > 6 87 I 0.00000000000000 0.87157654463344 0.25000000000000 126.904 > 6 88 I 0.50000000000000 0.87157654463344 0.25000000000000 126.904 > 6 89 I 0.00000000000000 0.37157654463344 0.50000000000000 126.904 > 6 90 I 0.50000000000000 0.37157654463344 0.50000000000000 126.904 > 6 91 I 0.00000000000000 0.87157654463344 0.50000000000000 126.904 > 6 92 I 0.50000000000000 0.87157654463344 0.50000000000000 126.904 > 6 93 I 0.00000000000000 0.37157654463344 0.75000000000000 126.904 > 6 94 I 0.50000000000000 0.37157654463344 0.75000000000000 126.904 > 6 95 I 0.00000000000000 0.87157654463344 0.75000000000000 126.904 > 6 96 I 0.50000000000000 0.87157654463344 0.75000000000000 126.904 > 6 97 I 0.20337374315970 0.00000000000000 0.12500000000000 126.904 > 7 98 I 0.70337374315970 0.00000000000000 0.12500000000000 126.904 > 7 99 I 0.20337374315970 0.50000000000000 0.12500000000000 126.904 > 7 100 I 0.70337374315970 0.50000000000000 0.12500000000000 126.904 > 7 101 I 0.20337374315970 0.00000000000000 0.37500000000000 126.904 > 7 102 I 0.70337374315970 0.00000000000000 0.37500000000000 126.904 > 7 103 I 0.20337374315970 0.50000000000000 0.37500000000000 126.904 > 7 104 I 0.70337374315970 0.50000000000000 0.37500000000000 126.904 > 7 105 I 0.20337374315970 0.00000000000000 0.62500000000000 126.904 > 7 106 I 0.70337374315970 0.00000000000000 0.62500000000000 126.904 > 7 107 I 0.20337374315970 0.50000000000000 0.62500000000000 126.904 > 7 108 I 0.70337374315970 0.50000000000000 0.62500000000000 126.904 > 7 109 I 0.20337374315970 0.00000000000000 0.87500000000000 126.904 > 7 110 I 0.70337374315970 0.00000000000000 0.87500000000000 126.904 > 7 111 I 0.20337374315970 0.50000000000000 0.87500000000000 126.904 > 7 112 I 0.70337374315970 0.50000000000000 0.87500000000000 126.904 > 7 113 I 0.29662625684030 0.29662625684030 0.12500000000000 126.904 > 8 114 I 0.79662625684030 0.29662625684030 0.12500000000000 126.904 > 8 115 I 0.29662625684030 0.79662625684030 0.12500000000000 126.904 > 8 116 I 0.79662625684030 0.79662625684030 0.12500000000000 126.904 > 8 117 I 0.29662625684030 0.29662625684030 0.37500000000000 126.904 > 8 118 I 0.79662625684030 0.29662625684030 0.37500000000000 126.904 > 8 119 I 0.29662625684030 0.79662625684030 0.37500000000000 126.904 > 8 120 I 0.79662625684030 0.79662625684030 0.37500000000000 126.904 > 8 121 I 0.29662625684030 0.29662625684030 0.62500000000000 126.904 > 8 122 I 0.79662625684030 0.29662625684030 0.62500000000000 126.904 > 8 123 I 0.29662625684030 0.79662625684030 0.62500000000000 126.904 > 8 124 I 0.79662625684030 0.79662625684030 0.62500000000000 126.904 > 8 125 I 0.29662625684030 0.29662625684030 0.87500000000000 126.904 > 8 126 I 0.79662625684030 0.29662625684030 0.87500000000000 126.904 > 8 127 I 0.29662625684030 0.79662625684030 0.87500000000000 126.904 > 8 128 I 0.79662625684030 0.79662625684030 0.87500000000000 126.904 > 8 129 I 0.12842345536656 0.12842345536656 0.00000000000000 126.904 > 9 130 I 0.62842345536656 0.12842345536656 0.00000000000000 126.904 > 9 131 I 0.12842345536656 0.62842345536656 0.00000000000000 126.904 > 9 132 I 0.62842345536656 0.62842345536656 0.00000000000000 126.904 > 9 133 I 0.12842345536656 0.12842345536656 0.25000000000000 126.904 > 9 134 I 0.62842345536656 0.12842345536656 0.25000000000000 126.904 > 9 135 I 0.12842345536656 0.62842345536656 0.25000000000000 126.904 > 9 136 I 0.62842345536656 0.62842345536656 0.25000000000000 126.904 > 9 137 I 0.12842345536656 0.12842345536656 0.50000000000000 126.904 > 9 138 I 0.62842345536656 0.12842345536656 0.50000000000000 126.904 > 9 139 I 0.12842345536656 0.62842345536656 0.50000000000000 126.904 > 9 140 I 0.62842345536656 0.62842345536656 0.50000000000000 126.904 > 9 141 I 0.12842345536656 0.12842345536656 0.75000000000000 126.904 > 9 142 I 0.62842345536656 0.12842345536656 0.75000000000000 126.904 > 9 143 I 0.12842345536656 0.62842345536656 0.75000000000000 126.904 > 9 144 I 0.62842345536656 0.62842345536656 0.75000000000000 126.904 > 9 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.7201163 -0.0000000 0.0000000 0.0000000 4.7201163 0.0000000 0.0000000 0.0000000 4.5615583 -------------------------- Born effective charges -------------------------- 1 Ba 2.5478445 -0.0000000 0.0000000 0.0000000 2.5478445 0.0000000 0.0000000 0.0000000 2.9468239 2 Ba 2.9271520 -0.0351147 0.0000000 0.0351147 2.9271520 0.0000000 0.0000000 0.0000000 2.4628096 3 Ba 2.9271520 0.0351147 0.0000000 -0.0351147 2.9271520 0.0000000 0.0000000 0.0000000 2.4628096 4 I -1.4975320 -0.1919483 0.0000000 -0.1919483 -1.2758892 0.0000000 0.0000000 0.0000000 -1.4618119 5 I -1.5329548 0.0000000 0.0000000 0.0000000 -1.2950564 0.0000000 0.0000000 0.0000000 -1.1623359 6 I -1.3545310 0.1030131 0.0000000 0.1030131 -1.4734802 0.0000000 0.0000000 0.0000000 -1.1623359 7 I -1.1650678 0.0000000 0.0000000 0.0000000 -1.6083533 0.0000000 0.0000000 0.0000000 -1.4618119 8 I -1.4975320 0.1919483 0.0000000 0.1919483 -1.2758892 0.0000000 0.0000000 0.0000000 -1.4618119 9 I -1.3545310 -0.1030131 0.0000000 -0.1030131 -1.4734802 0.0000000 0.0000000 0.0000000 -1.1623359 ---------------------------------------------------------------------------- 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: 319 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 318 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 157 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 107 Use standard eigh solver. Tree of FC basis block matrices: - (582, 571), data: False |-- (107, 103), data: True |-- (157, 157), data: True |-- (318, 311), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.020 Solver_block: 100 / 160 - Time: 0.568 Solver_block: 160 / 160 - Time: 0.385 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.978 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xy) 0.00000000 (xy) 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: 319 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 318 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 157 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 107 Use standard eigh solver. Tree of FC basis block matrices: - (582, 571), data: False |-- (107, 103), data: True |-- (157, 157), data: True |-- (318, 311), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xy) 0.00000000 (xy) 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 18:04:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:04:59]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-62m (189) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.074386418494619 0.000000000000000 0.000000000000000 b -4.537193209247310 7.858649162172828 0.000000000000000 c 0.000000000000000 0.000000000000000 5.103302290000000 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 I 0.00000000000000 0.40674748631941 0.50000000000000 126.904 5 I 0.74315308926687 0.00000000000000 0.00000000000000 126.904 6 I 0.00000000000000 0.74315308926687 0.00000000000000 126.904 7 I 0.40674748631941 0.00000000000000 0.50000000000000 126.904 8 I 0.59325251368059 0.59325251368059 0.50000000000000 126.904 9 I 0.25684691073313 0.25684691073313 0.00000000000000 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.148772836989238 0.000000000000000 0.000000000000000 b -9.074386418494621 15.717298324345656 0.000000000000000 c 0.000000000000000 0.000000000000000 20.413209160000001 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 I 0.00000000000000 0.20337374315970 0.12500000000000 126.904 > 49 50 I 0.50000000000000 0.20337374315970 0.12500000000000 126.904 > 49 51 I 0.00000000000000 0.70337374315970 0.12500000000000 126.904 > 49 52 I 0.50000000000000 0.70337374315970 0.12500000000000 126.904 > 49 53 I 0.00000000000000 0.20337374315970 0.37500000000000 126.904 > 49 54 I 0.50000000000000 0.20337374315970 0.37500000000000 126.904 > 49 55 I 0.00000000000000 0.70337374315970 0.37500000000000 126.904 > 49 56 I 0.50000000000000 0.70337374315970 0.37500000000000 126.904 > 49 57 I 0.00000000000000 0.20337374315970 0.62500000000000 126.904 > 49 58 I 0.50000000000000 0.20337374315970 0.62500000000000 126.904 > 49 59 I 0.00000000000000 0.70337374315970 0.62500000000000 126.904 > 49 60 I 0.50000000000000 0.70337374315970 0.62500000000000 126.904 > 49 61 I 0.00000000000000 0.20337374315970 0.87500000000000 126.904 > 49 62 I 0.50000000000000 0.20337374315970 0.87500000000000 126.904 > 49 63 I 0.00000000000000 0.70337374315970 0.87500000000000 126.904 > 49 64 I 0.50000000000000 0.70337374315970 0.87500000000000 126.904 > 49 65 I 0.37157654463344 0.00000000000000 0.00000000000000 126.904 > 65 66 I 0.87157654463344 0.00000000000000 0.00000000000000 126.904 > 65 67 I 0.37157654463344 0.50000000000000 0.00000000000000 126.904 > 65 68 I 0.87157654463344 0.50000000000000 0.00000000000000 126.904 > 65 69 I 0.37157654463344 0.00000000000000 0.25000000000000 126.904 > 65 70 I 0.87157654463344 0.00000000000000 0.25000000000000 126.904 > 65 71 I 0.37157654463344 0.50000000000000 0.25000000000000 126.904 > 65 72 I 0.87157654463344 0.50000000000000 0.25000000000000 126.904 > 65 73 I 0.37157654463344 0.00000000000000 0.50000000000000 126.904 > 65 74 I 0.87157654463344 0.00000000000000 0.50000000000000 126.904 > 65 75 I 0.37157654463344 0.50000000000000 0.50000000000000 126.904 > 65 76 I 0.87157654463344 0.50000000000000 0.50000000000000 126.904 > 65 77 I 0.37157654463344 0.00000000000000 0.75000000000000 126.904 > 65 78 I 0.87157654463344 0.00000000000000 0.75000000000000 126.904 > 65 79 I 0.37157654463344 0.50000000000000 0.75000000000000 126.904 > 65 80 I 0.87157654463344 0.50000000000000 0.75000000000000 126.904 > 65 81 I 0.00000000000000 0.37157654463344 0.00000000000000 126.904 > 81 82 I 0.50000000000000 0.37157654463344 0.00000000000000 126.904 > 81 83 I 0.00000000000000 0.87157654463344 0.00000000000000 126.904 > 81 84 I 0.50000000000000 0.87157654463344 0.00000000000000 126.904 > 81 85 I 0.00000000000000 0.37157654463344 0.25000000000000 126.904 > 81 86 I 0.50000000000000 0.37157654463344 0.25000000000000 126.904 > 81 87 I 0.00000000000000 0.87157654463344 0.25000000000000 126.904 > 81 88 I 0.50000000000000 0.87157654463344 0.25000000000000 126.904 > 81 89 I 0.00000000000000 0.37157654463344 0.50000000000000 126.904 > 81 90 I 0.50000000000000 0.37157654463344 0.50000000000000 126.904 > 81 91 I 0.00000000000000 0.87157654463344 0.50000000000000 126.904 > 81 92 I 0.50000000000000 0.87157654463344 0.50000000000000 126.904 > 81 93 I 0.00000000000000 0.37157654463344 0.75000000000000 126.904 > 81 94 I 0.50000000000000 0.37157654463344 0.75000000000000 126.904 > 81 95 I 0.00000000000000 0.87157654463344 0.75000000000000 126.904 > 81 96 I 0.50000000000000 0.87157654463344 0.75000000000000 126.904 > 81 97 I 0.20337374315970 0.00000000000000 0.12500000000000 126.904 > 97 98 I 0.70337374315970 0.00000000000000 0.12500000000000 126.904 > 97 99 I 0.20337374315970 0.50000000000000 0.12500000000000 126.904 > 97 100 I 0.70337374315970 0.50000000000000 0.12500000000000 126.904 > 97 101 I 0.20337374315970 0.00000000000000 0.37500000000000 126.904 > 97 102 I 0.70337374315970 0.00000000000000 0.37500000000000 126.904 > 97 103 I 0.20337374315970 0.50000000000000 0.37500000000000 126.904 > 97 104 I 0.70337374315970 0.50000000000000 0.37500000000000 126.904 > 97 105 I 0.20337374315970 0.00000000000000 0.62500000000000 126.904 > 97 106 I 0.70337374315970 0.00000000000000 0.62500000000000 126.904 > 97 107 I 0.20337374315970 0.50000000000000 0.62500000000000 126.904 > 97 108 I 0.70337374315970 0.50000000000000 0.62500000000000 126.904 > 97 109 I 0.20337374315970 0.00000000000000 0.87500000000000 126.904 > 97 110 I 0.70337374315970 0.00000000000000 0.87500000000000 126.904 > 97 111 I 0.20337374315970 0.50000000000000 0.87500000000000 126.904 > 97 112 I 0.70337374315970 0.50000000000000 0.87500000000000 126.904 > 97 113 I 0.29662625684030 0.29662625684030 0.12500000000000 126.904 > 113 114 I 0.79662625684030 0.29662625684030 0.12500000000000 126.904 > 113 115 I 0.29662625684030 0.79662625684030 0.12500000000000 126.904 > 113 116 I 0.79662625684030 0.79662625684030 0.12500000000000 126.904 > 113 117 I 0.29662625684030 0.29662625684030 0.37500000000000 126.904 > 113 118 I 0.79662625684030 0.29662625684030 0.37500000000000 126.904 > 113 119 I 0.29662625684030 0.79662625684030 0.37500000000000 126.904 > 113 120 I 0.79662625684030 0.79662625684030 0.37500000000000 126.904 > 113 121 I 0.29662625684030 0.29662625684030 0.62500000000000 126.904 > 113 122 I 0.79662625684030 0.29662625684030 0.62500000000000 126.904 > 113 123 I 0.29662625684030 0.79662625684030 0.62500000000000 126.904 > 113 124 I 0.79662625684030 0.79662625684030 0.62500000000000 126.904 > 113 125 I 0.29662625684030 0.29662625684030 0.87500000000000 126.904 > 113 126 I 0.79662625684030 0.29662625684030 0.87500000000000 126.904 > 113 127 I 0.29662625684030 0.79662625684030 0.87500000000000 126.904 > 113 128 I 0.79662625684030 0.79662625684030 0.87500000000000 126.904 > 113 129 I 0.12842345536656 0.12842345536656 0.00000000000000 126.904 > 129 130 I 0.62842345536656 0.12842345536656 0.00000000000000 126.904 > 129 131 I 0.12842345536656 0.62842345536656 0.00000000000000 126.904 > 129 132 I 0.62842345536656 0.62842345536656 0.00000000000000 126.904 > 129 133 I 0.12842345536656 0.12842345536656 0.25000000000000 126.904 > 129 134 I 0.62842345536656 0.12842345536656 0.25000000000000 126.904 > 129 135 I 0.12842345536656 0.62842345536656 0.25000000000000 126.904 > 129 136 I 0.62842345536656 0.62842345536656 0.25000000000000 126.904 > 129 137 I 0.12842345536656 0.12842345536656 0.50000000000000 126.904 > 129 138 I 0.62842345536656 0.12842345536656 0.50000000000000 126.904 > 129 139 I 0.12842345536656 0.62842345536656 0.50000000000000 126.904 > 129 140 I 0.62842345536656 0.62842345536656 0.50000000000000 126.904 > 129 141 I 0.12842345536656 0.12842345536656 0.75000000000000 126.904 > 129 142 I 0.62842345536656 0.12842345536656 0.75000000000000 126.904 > 129 143 I 0.12842345536656 0.62842345536656 0.75000000000000 126.904 > 129 144 I 0.62842345536656 0.62842345536656 0.75000000000000 126.904 > 129 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.7201163 -0.0000000 0.0000000 0.0000000 4.7201163 0.0000000 0.0000000 0.0000000 4.5615583 -------------------------- Born effective charges -------------------------- 1 Ba 2.5478445 -0.0000000 0.0000000 0.0000000 2.5478445 0.0000000 0.0000000 0.0000000 2.9468239 2 Ba 2.9271520 -0.0351147 0.0000000 0.0351147 2.9271520 0.0000000 0.0000000 0.0000000 2.4628096 3 Ba 2.9271520 0.0351147 0.0000000 -0.0351147 2.9271520 0.0000000 0.0000000 0.0000000 2.4628096 4 I -1.4975320 -0.1919483 0.0000000 -0.1919483 -1.2758892 0.0000000 0.0000000 0.0000000 -1.4618119 5 I -1.5329548 0.0000000 0.0000000 0.0000000 -1.2950564 0.0000000 0.0000000 0.0000000 -1.1623359 6 I -1.3545310 0.1030131 0.0000000 0.1030131 -1.4734802 0.0000000 0.0000000 0.0000000 -1.1623359 7 I -1.1650678 0.0000000 0.0000000 0.0000000 -1.6083533 0.0000000 0.0000000 0.0000000 -1.4618119 8 I -1.4975320 0.1919483 0.0000000 0.1919483 -1.2758892 0.0000000 0.0000000 0.0000000 -1.4618119 9 I -1.3545310 -0.1030131 0.0000000 -0.1030131 -1.4734802 0.0000000 0.0000000 0.0000000 -1.1623359 ---------------------------------------------------------------------------- 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): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 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: -0.00000031 (xzz) -0.00000031 (xzz) -0.00000031 (xzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000233 (xy) -0.00000233 (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 18:05:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 18:05:10]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-62m (189) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.074386418494619 0.000000000000000 0.000000000000000 b -4.537193209247310 7.858649162172828 0.000000000000000 c 0.000000000000000 0.000000000000000 5.103302290000000 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 I 0.00000000000000 0.40674748631941 0.50000000000000 126.904 5 I 0.74315308926687 0.00000000000000 0.00000000000000 126.904 6 I 0.00000000000000 0.74315308926687 0.00000000000000 126.904 7 I 0.40674748631941 0.00000000000000 0.50000000000000 126.904 8 I 0.59325251368059 0.59325251368059 0.50000000000000 126.904 9 I 0.25684691073313 0.25684691073313 0.00000000000000 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.148772836989238 0.000000000000000 0.000000000000000 b -9.074386418494621 15.717298324345656 0.000000000000000 c 0.000000000000000 0.000000000000000 20.413209160000001 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 I 0.00000000000000 0.20337374315970 0.12500000000000 126.904 > 49 50 I 0.50000000000000 0.20337374315970 0.12500000000000 126.904 > 49 51 I 0.00000000000000 0.70337374315970 0.12500000000000 126.904 > 49 52 I 0.50000000000000 0.70337374315970 0.12500000000000 126.904 > 49 53 I 0.00000000000000 0.20337374315970 0.37500000000000 126.904 > 49 54 I 0.50000000000000 0.20337374315970 0.37500000000000 126.904 > 49 55 I 0.00000000000000 0.70337374315970 0.37500000000000 126.904 > 49 56 I 0.50000000000000 0.70337374315970 0.37500000000000 126.904 > 49 57 I 0.00000000000000 0.20337374315970 0.62500000000000 126.904 > 49 58 I 0.50000000000000 0.20337374315970 0.62500000000000 126.904 > 49 59 I 0.00000000000000 0.70337374315970 0.62500000000000 126.904 > 49 60 I 0.50000000000000 0.70337374315970 0.62500000000000 126.904 > 49 61 I 0.00000000000000 0.20337374315970 0.87500000000000 126.904 > 49 62 I 0.50000000000000 0.20337374315970 0.87500000000000 126.904 > 49 63 I 0.00000000000000 0.70337374315970 0.87500000000000 126.904 > 49 64 I 0.50000000000000 0.70337374315970 0.87500000000000 126.904 > 49 65 I 0.37157654463344 0.00000000000000 0.00000000000000 126.904 > 65 66 I 0.87157654463344 0.00000000000000 0.00000000000000 126.904 > 65 67 I 0.37157654463344 0.50000000000000 0.00000000000000 126.904 > 65 68 I 0.87157654463344 0.50000000000000 0.00000000000000 126.904 > 65 69 I 0.37157654463344 0.00000000000000 0.25000000000000 126.904 > 65 70 I 0.87157654463344 0.00000000000000 0.25000000000000 126.904 > 65 71 I 0.37157654463344 0.50000000000000 0.25000000000000 126.904 > 65 72 I 0.87157654463344 0.50000000000000 0.25000000000000 126.904 > 65 73 I 0.37157654463344 0.00000000000000 0.50000000000000 126.904 > 65 74 I 0.87157654463344 0.00000000000000 0.50000000000000 126.904 > 65 75 I 0.37157654463344 0.50000000000000 0.50000000000000 126.904 > 65 76 I 0.87157654463344 0.50000000000000 0.50000000000000 126.904 > 65 77 I 0.37157654463344 0.00000000000000 0.75000000000000 126.904 > 65 78 I 0.87157654463344 0.00000000000000 0.75000000000000 126.904 > 65 79 I 0.37157654463344 0.50000000000000 0.75000000000000 126.904 > 65 80 I 0.87157654463344 0.50000000000000 0.75000000000000 126.904 > 65 81 I 0.00000000000000 0.37157654463344 0.00000000000000 126.904 > 81 82 I 0.50000000000000 0.37157654463344 0.00000000000000 126.904 > 81 83 I 0.00000000000000 0.87157654463344 0.00000000000000 126.904 > 81 84 I 0.50000000000000 0.87157654463344 0.00000000000000 126.904 > 81 85 I 0.00000000000000 0.37157654463344 0.25000000000000 126.904 > 81 86 I 0.50000000000000 0.37157654463344 0.25000000000000 126.904 > 81 87 I 0.00000000000000 0.87157654463344 0.25000000000000 126.904 > 81 88 I 0.50000000000000 0.87157654463344 0.25000000000000 126.904 > 81 89 I 0.00000000000000 0.37157654463344 0.50000000000000 126.904 > 81 90 I 0.50000000000000 0.37157654463344 0.50000000000000 126.904 > 81 91 I 0.00000000000000 0.87157654463344 0.50000000000000 126.904 > 81 92 I 0.50000000000000 0.87157654463344 0.50000000000000 126.904 > 81 93 I 0.00000000000000 0.37157654463344 0.75000000000000 126.904 > 81 94 I 0.50000000000000 0.37157654463344 0.75000000000000 126.904 > 81 95 I 0.00000000000000 0.87157654463344 0.75000000000000 126.904 > 81 96 I 0.50000000000000 0.87157654463344 0.75000000000000 126.904 > 81 97 I 0.20337374315970 0.00000000000000 0.12500000000000 126.904 > 97 98 I 0.70337374315970 0.00000000000000 0.12500000000000 126.904 > 97 99 I 0.20337374315970 0.50000000000000 0.12500000000000 126.904 > 97 100 I 0.70337374315970 0.50000000000000 0.12500000000000 126.904 > 97 101 I 0.20337374315970 0.00000000000000 0.37500000000000 126.904 > 97 102 I 0.70337374315970 0.00000000000000 0.37500000000000 126.904 > 97 103 I 0.20337374315970 0.50000000000000 0.37500000000000 126.904 > 97 104 I 0.70337374315970 0.50000000000000 0.37500000000000 126.904 > 97 105 I 0.20337374315970 0.00000000000000 0.62500000000000 126.904 > 97 106 I 0.70337374315970 0.00000000000000 0.62500000000000 126.904 > 97 107 I 0.20337374315970 0.50000000000000 0.62500000000000 126.904 > 97 108 I 0.70337374315970 0.50000000000000 0.62500000000000 126.904 > 97 109 I 0.20337374315970 0.00000000000000 0.87500000000000 126.904 > 97 110 I 0.70337374315970 0.00000000000000 0.87500000000000 126.904 > 97 111 I 0.20337374315970 0.50000000000000 0.87500000000000 126.904 > 97 112 I 0.70337374315970 0.50000000000000 0.87500000000000 126.904 > 97 113 I 0.29662625684030 0.29662625684030 0.12500000000000 126.904 > 113 114 I 0.79662625684030 0.29662625684030 0.12500000000000 126.904 > 113 115 I 0.29662625684030 0.79662625684030 0.12500000000000 126.904 > 113 116 I 0.79662625684030 0.79662625684030 0.12500000000000 126.904 > 113 117 I 0.29662625684030 0.29662625684030 0.37500000000000 126.904 > 113 118 I 0.79662625684030 0.29662625684030 0.37500000000000 126.904 > 113 119 I 0.29662625684030 0.79662625684030 0.37500000000000 126.904 > 113 120 I 0.79662625684030 0.79662625684030 0.37500000000000 126.904 > 113 121 I 0.29662625684030 0.29662625684030 0.62500000000000 126.904 > 113 122 I 0.79662625684030 0.29662625684030 0.62500000000000 126.904 > 113 123 I 0.29662625684030 0.79662625684030 0.62500000000000 126.904 > 113 124 I 0.79662625684030 0.79662625684030 0.62500000000000 126.904 > 113 125 I 0.29662625684030 0.29662625684030 0.87500000000000 126.904 > 113 126 I 0.79662625684030 0.29662625684030 0.87500000000000 126.904 > 113 127 I 0.29662625684030 0.79662625684030 0.87500000000000 126.904 > 113 128 I 0.79662625684030 0.79662625684030 0.87500000000000 126.904 > 113 129 I 0.12842345536656 0.12842345536656 0.00000000000000 126.904 > 129 130 I 0.62842345536656 0.12842345536656 0.00000000000000 126.904 > 129 131 I 0.12842345536656 0.62842345536656 0.00000000000000 126.904 > 129 132 I 0.62842345536656 0.62842345536656 0.00000000000000 126.904 > 129 133 I 0.12842345536656 0.12842345536656 0.25000000000000 126.904 > 129 134 I 0.62842345536656 0.12842345536656 0.25000000000000 126.904 > 129 135 I 0.12842345536656 0.62842345536656 0.25000000000000 126.904 > 129 136 I 0.62842345536656 0.62842345536656 0.25000000000000 126.904 > 129 137 I 0.12842345536656 0.12842345536656 0.50000000000000 126.904 > 129 138 I 0.62842345536656 0.12842345536656 0.50000000000000 126.904 > 129 139 I 0.12842345536656 0.62842345536656 0.50000000000000 126.904 > 129 140 I 0.62842345536656 0.62842345536656 0.50000000000000 126.904 > 129 141 I 0.12842345536656 0.12842345536656 0.75000000000000 126.904 > 129 142 I 0.62842345536656 0.12842345536656 0.75000000000000 126.904 > 129 143 I 0.12842345536656 0.62842345536656 0.75000000000000 126.904 > 129 144 I 0.62842345536656 0.62842345536656 0.75000000000000 126.904 > 129 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.7201163 -0.0000000 0.0000000 0.0000000 4.7201163 0.0000000 0.0000000 0.0000000 4.5615583 -------------------------- Born effective charges -------------------------- 1 Ba 2.5478445 -0.0000000 0.0000000 0.0000000 2.5478445 0.0000000 0.0000000 0.0000000 2.9468239 2 Ba 2.9271520 -0.0351147 0.0000000 0.0351147 2.9271520 0.0000000 0.0000000 0.0000000 2.4628096 3 Ba 2.9271520 0.0351147 0.0000000 -0.0351147 2.9271520 0.0000000 0.0000000 0.0000000 2.4628096 4 I -1.4975320 -0.1919483 0.0000000 -0.1919483 -1.2758892 0.0000000 0.0000000 0.0000000 -1.4618119 5 I -1.5329548 0.0000000 0.0000000 0.0000000 -1.2950564 0.0000000 0.0000000 0.0000000 -1.1623359 6 I -1.3545310 0.1030131 0.0000000 0.1030131 -1.4734802 0.0000000 0.0000000 0.0000000 -1.1623359 7 I -1.1650678 0.0000000 0.0000000 0.0000000 -1.6083533 0.0000000 0.0000000 0.0000000 -1.4618119 8 I -1.4975320 0.1919483 0.0000000 0.1919483 -1.2758892 0.0000000 0.0000000 0.0000000 -1.4618119 9 I -1.3545310 -0.1030131 0.0000000 -0.1030131 -1.4734802 0.0000000 0.0000000 0.0000000 -1.1623359 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000031 (xzz) -0.00000031 (xzz) -0.00000031 (xzz) Max drift of fc2: 0.00000000 (xy) 0.00000000 (xy) --------------------------- 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 ... [ 6 6 10 ] 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: 0.58, Number of G-points: 269, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= 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 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 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 1.053 ( 0.000 -0.000 0.000) 0.000 1.115 ( 0.000 0.000 0.000) 0.000 1.349 ( -0.000 0.000 0.000) 0.000 1.349 ( 0.000 0.000 0.000) 0.000 1.390 ( 0.000 -0.000 0.000) 0.000 1.701 ( -0.000 0.000 0.000) 0.000 1.701 ( -0.000 0.000 0.000) 0.000 1.815 ( 0.000 0.000 0.000) 0.000 1.853 ( -0.000 0.000 0.000) 0.000 1.853 ( -0.000 0.000 0.000) 0.000 2.012 ( 0.000 -0.000 0.000) 0.000 2.111 ( -0.000 0.000 0.000) 0.000 2.111 ( -0.000 0.000 0.000) 0.000 2.219 ( -0.000 0.000 0.000) 0.000 2.219 ( -0.000 0.000 0.000) 0.000 2.472 ( 0.000 0.000 0.000) 0.000 2.472 ( -0.000 0.000 0.000) 0.000 2.520 ( 0.000 0.000 0.000) 0.000 3.020 ( -0.000 0.000 0.000) 0.000 3.020 ( 0.000 0.000 0.000) 0.000 3.135 ( 0.000 -0.000 0.000) 0.000 3.195 ( -0.000 0.000 0.000) 0.000 3.195 ( 0.000 0.000 0.000) 0.000 3.345 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.304 ( 12.442 7.184 0.000) 14.367 0.330 ( 13.103 7.565 0.000) 15.129 0.564 ( 22.052 12.732 0.000) 25.464 1.060 ( 0.340 0.196 0.000) 0.393 1.102 ( -0.906 -0.523 0.000) 1.046 1.213 ( -7.154 -4.130 0.000) 8.260 1.483 ( 3.397 1.961 0.000) 3.922 1.521 ( 1.122 0.648 0.000) 1.295 1.634 ( -11.069 -6.391 0.000) 12.781 1.675 ( -1.865 -1.077 0.000) 2.154 1.683 ( -1.496 -0.863 0.000) 1.727 1.715 ( -8.467 -4.888 0.000) 9.777 1.878 ( 0.559 0.323 0.000) 0.646 1.954 ( -3.621 -2.090 0.000) 4.181 2.108 ( -1.106 -0.639 0.000) 1.277 2.233 ( 0.986 0.569 0.000) 1.139 2.263 ( 2.694 1.555 0.000) 3.110 2.303 ( -0.682 -0.394 0.000) 0.788 2.382 ( -5.636 -3.254 0.000) 6.508 2.533 ( 5.410 3.123 0.000) 6.247 2.708 ( 9.164 5.291 0.000) 10.582 3.016 ( -0.963 -0.556 0.000) 1.112 3.131 ( 0.781 0.451 0.000) 0.901 3.180 ( -0.757 -0.437 0.000) 0.875 3.219 ( 3.463 2.000 0.000) 3.999 3.343 ( -0.206 -0.119 0.000) 0.238 3.821 ( -2.202 -1.271 0.000) 2.542 ======================= Grid point 2 (3/42) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.605 ( 11.777 6.799 0.000) 13.599 0.631 ( 11.268 6.505 0.000) 13.011 0.946 ( -1.083 -0.625 0.000) 1.250 1.020 ( -4.030 -2.327 0.000) 4.654 1.105 ( 1.021 0.590 0.000) 1.179 1.125 ( 9.312 5.376 0.000) 10.752 1.329 ( -10.955 -6.325 0.000) 12.650 1.494 ( -3.594 -2.075 0.000) 4.151 1.559 ( 1.433 0.827 0.000) 1.654 1.602 ( 0.667 0.385 0.000) 0.771 1.627 ( -1.728 -0.998 0.000) 1.995 1.634 ( -2.138 -1.234 0.000) 2.469 1.874 ( -2.444 -1.411 0.000) 2.823 1.886 ( -0.087 -0.050 0.000) 0.101 2.059 ( -2.446 -1.412 0.000) 2.824 2.173 ( -8.777 -5.068 0.000) 10.135 2.257 ( 0.836 0.483 0.000) 0.966 2.321 ( 1.784 1.030 0.000) 2.060 2.325 ( 0.548 0.317 0.000) 0.633 2.665 ( 4.340 2.506 0.000) 5.011 2.897 ( 5.846 3.375 0.000) 6.750 2.967 ( -2.499 -1.443 0.000) 2.885 3.153 ( -0.330 -0.190 0.000) 0.381 3.173 ( 0.866 0.500 0.000) 1.000 3.329 ( 5.085 2.936 0.000) 5.871 3.337 ( -0.208 -0.120 0.000) 0.241 3.748 ( -3.444 -1.988 0.000) 3.976 ======================= Grid point 3 (4/42) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( 0.000 0.000 0.000) 0.000 0.862 ( -0.000 -0.000 0.000) 0.000 0.880 ( 0.000 0.000 0.000) 0.000 0.917 ( -0.000 -0.000 0.000) 0.000 1.065 ( 0.000 0.000 0.000) 0.000 1.121 ( 0.000 0.000 0.000) 0.000 1.359 ( 0.000 0.000 0.000) 0.000 1.471 ( 0.000 0.000 0.000) 0.000 1.580 ( 0.000 0.000 0.000) 0.000 1.602 ( 0.000 0.000 0.000) 0.000 1.604 ( 0.000 0.000 0.000) 0.000 1.623 ( 0.000 0.000 0.000) 0.000 1.844 ( 0.000 0.000 0.000) 0.000 1.858 ( 0.000 0.000 0.000) 0.000 2.009 ( 0.000 0.000 0.000) 0.000 2.051 ( -0.000 -0.000 0.000) 0.000 2.268 ( 0.000 0.000 0.000) 0.000 2.335 ( 0.000 0.000 0.000) 0.000 2.344 ( 0.000 0.000 0.000) 0.000 2.722 ( 0.000 0.000 0.000) 0.000 2.927 ( 0.000 0.000 0.000) 0.000 2.976 ( 0.000 0.000 0.000) 0.000 3.141 ( 0.000 0.000 0.000) 0.000 3.188 ( 0.000 0.000 0.000) 0.000 3.334 ( 0.000 0.000 0.000) 0.000 3.411 ( 0.000 0.000 0.000) 0.000 3.690 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 8 (5/42) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.438 ( 5.180 8.972 0.000) 10.360 0.556 ( 6.885 11.924 0.000) 13.769 0.989 ( 12.228 21.180 0.000) 24.457 1.055 ( -5.505 -9.536 0.000) 11.011 1.068 ( 0.049 0.085 0.000) 0.099 1.073 ( -1.225 -2.121 0.000) 2.449 1.412 ( -7.500 -12.990 0.000) 14.999 1.508 ( -1.297 -2.247 0.000) 2.595 1.559 ( 1.510 2.616 0.000) 3.021 1.590 ( -1.342 -2.324 0.000) 2.684 1.633 ( -1.293 -2.239 0.000) 2.585 1.659 ( -0.839 -1.454 0.000) 1.679 1.886 ( -2.129 -3.688 0.000) 4.258 1.893 ( 0.304 0.527 0.000) 0.609 2.060 ( -1.853 -3.210 0.000) 3.707 2.258 ( 0.867 1.501 0.000) 1.733 2.273 ( -1.455 -2.520 0.000) 2.909 2.304 ( 1.090 1.888 0.000) 2.181 2.371 ( -1.013 -1.754 0.000) 2.025 2.525 ( -0.068 -0.118 0.000) 0.136 2.860 ( 3.588 6.215 0.000) 7.176 3.051 ( 1.412 2.446 0.000) 2.825 3.115 ( -0.004 -0.006 0.000) 0.007 3.173 ( -0.032 -0.055 0.000) 0.063 3.294 ( 2.440 4.227 0.000) 4.880 3.338 ( -0.138 -0.240 0.000) 0.277 3.771 ( -1.882 -3.260 0.000) 3.765 ======================= Grid point 9 (6/42) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.620 ( 8.006 -3.912 0.000) 8.911 0.796 ( 7.030 8.274 0.000) 10.858 0.894 ( -0.699 -2.117 0.000) 2.229 0.978 ( -6.540 -1.502 0.000) 6.710 1.081 ( 2.183 -2.999 0.000) 3.709 1.126 ( -7.432 -8.833 0.000) 11.544 1.370 ( 3.856 9.720 0.000) 10.457 1.453 ( 1.789 -0.476 0.000) 1.852 1.580 ( -0.215 -0.223 0.000) 0.310 1.603 ( -0.169 -0.237 0.000) 0.291 1.624 ( -1.637 -0.360 0.000) 1.676 1.648 ( 2.892 6.137 0.000) 6.784 1.824 ( -0.253 -2.865 0.000) 2.876 1.876 ( -3.838 -0.466 0.000) 3.866 2.004 ( 1.413 -3.902 0.000) 4.150 2.151 ( -9.282 2.268 0.000) 9.555 2.284 ( -0.195 1.741 0.000) 1.752 2.333 ( 0.871 -0.036 0.000) 0.872 2.333 ( 0.179 -0.950 0.000) 0.967 2.563 ( 6.362 -7.711 0.000) 9.997 2.921 ( 0.536 -0.028 0.000) 0.536 3.070 ( -2.560 5.336 0.000) 5.918 3.132 ( 0.673 -0.972 0.000) 1.183 3.209 ( 0.445 4.019 0.000) 4.043 3.334 ( -0.070 -0.120 0.000) 0.139 3.376 ( 2.988 0.444 0.000) 3.021 3.699 ( -1.821 -2.108 0.000) 2.786 ======================= Grid point 15 (7/42) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.536 ( -0.000 -0.000 0.000) 0.000 0.946 ( -1.896 -3.284 0.000) 3.792 0.946 ( 1.896 3.284 0.000) 3.792 0.950 ( -3.291 -5.701 0.000) 6.583 0.950 ( 3.291 5.701 0.000) 6.583 1.005 ( -0.000 -0.000 0.000) 0.000 1.419 ( -0.000 -0.000 0.000) 0.000 1.535 ( -1.900 -3.291 0.000) 3.800 1.535 ( 1.900 3.291 0.000) 3.800 1.614 ( -0.348 -0.603 0.000) 0.696 1.614 ( 0.348 0.603 0.000) 0.696 1.785 ( -0.000 -0.000 0.000) 0.000 1.803 ( 0.000 0.000 0.000) 0.000 1.894 ( -2.150 -3.725 0.000) 4.301 1.894 ( 2.150 3.725 0.000) 4.301 2.241 ( -2.993 -5.184 0.000) 5.986 2.241 ( 2.993 5.184 0.000) 5.986 2.318 ( -0.655 -1.135 0.000) 1.311 2.318 ( 0.655 1.135 0.000) 1.311 2.479 ( -0.000 -0.000 0.000) 0.000 2.918 ( -0.000 -0.000 0.000) 0.000 3.119 ( -0.301 -0.521 0.000) 0.602 3.119 ( 0.301 0.521 0.000) 0.602 3.326 ( -2.489 -4.312 0.000) 4.979 3.326 ( 2.489 4.312 0.000) 4.979 3.333 ( -0.000 -0.000 0.000) 0.000 3.675 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 43 (8/42) ======================= q-point: ( 0.00 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.308 ( 0.000 0.000 15.334) 15.334 0.308 ( 0.000 0.000 15.334) 15.334 0.473 ( 0.000 -0.000 23.934) 23.934 1.151 ( 0.000 -0.000 3.447) 3.447 1.336 ( -0.000 0.000 -1.317) 1.317 1.336 ( 0.000 0.000 -1.317) 1.317 1.401 ( 0.000 0.000 1.146) 1.146 1.405 ( 0.000 -0.000 7.773) 7.773 1.592 ( 0.000 -0.000 -9.266) 9.266 1.592 ( -0.000 0.000 -9.266) 9.266 1.830 ( 0.000 0.000 1.530) 1.530 1.878 ( 0.000 -0.000 0.434) 0.434 1.878 ( 0.000 -0.000 0.434) 0.434 2.001 ( 0.000 0.000 -7.422) 7.422 2.001 ( 0.000 0.000 -7.422) 7.422 2.238 ( 0.000 -0.000 -0.502) 0.502 2.238 ( 0.000 0.000 -0.502) 0.502 2.506 ( 0.000 0.000 -1.469) 1.469 2.518 ( 0.000 -0.000 -2.079) 2.079 2.547 ( 0.000 0.000 6.623) 6.623 2.547 ( -0.000 0.000 6.623) 6.623 3.012 ( 0.000 0.000 -0.823) 0.823 3.012 ( 0.000 0.000 -0.823) 0.823 3.105 ( 0.000 0.000 -3.130) 3.130 3.190 ( -0.000 0.000 -0.425) 0.425 3.190 ( 0.000 -0.000 -0.425) 0.425 3.785 ( 0.000 -0.000 -0.727) 0.727 ======================= Grid point 44 (9/42) ======================= q-point: ( 0.17 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.358 ( 8.758 5.056 6.706) 12.134 0.411 ( 7.789 4.497 9.930) 13.397 0.761 ( 15.441 8.915 15.415) 23.569 1.132 ( -2.019 -1.166 2.892) 3.715 1.229 ( -5.715 -3.299 2.258) 6.974 1.260 ( -2.718 -1.569 13.232) 13.599 1.424 ( 0.701 0.404 -6.635) 6.684 1.461 ( 0.702 0.405 -3.191) 3.293 1.533 ( -4.355 -2.515 -5.625) 7.545 1.556 ( -1.947 -1.124 -6.815) 7.176 1.739 ( -5.001 -2.888 2.797) 6.417 1.792 ( -4.537 -2.619 2.724) 5.904 1.854 ( -0.446 -0.257 -2.367) 2.423 1.989 ( -0.929 -0.537 -8.638) 8.705 2.069 ( -2.141 -1.236 2.655) 3.627 2.153 ( -2.548 -1.471 -2.762) 4.036 2.259 ( 1.473 0.851 -0.642) 1.818 2.337 ( -2.185 -1.261 0.187) 2.530 2.451 ( -4.174 -2.410 4.996) 6.942 2.569 ( 2.984 1.723 3.957) 5.247 2.702 ( 8.298 4.791 -0.305) 9.587 3.003 ( -1.078 -0.622 -1.301) 1.801 3.061 ( 2.931 1.692 -5.021) 6.056 3.174 ( -0.757 -0.437 -0.659) 1.095 3.191 ( 1.413 0.816 -1.492) 2.211 3.353 ( 6.546 3.780 -1.216) 7.656 3.750 ( -2.476 -1.429 -3.836) 4.784 ======================= Grid point 45 (10/42) ======================= q-point: ( 0.33 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.617 ( 9.913 5.723 2.166) 11.650 0.649 ( 11.300 6.524 1.399) 13.123 0.991 ( -5.552 -3.205 3.158) 7.146 1.065 ( 1.380 0.797 6.667) 6.855 1.132 ( -0.313 -0.181 1.847) 1.882 1.219 ( -1.659 -0.958 4.533) 4.921 1.304 ( -8.567 -4.946 -2.130) 10.119 1.440 ( 1.451 0.838 -1.364) 2.161 1.519 ( 3.673 2.120 0.326) 4.253 1.576 ( 1.814 1.047 -1.219) 2.423 1.647 ( -2.226 -1.285 1.520) 2.987 1.727 ( -0.748 -0.432 2.688) 2.823 1.856 ( -0.052 -0.030 -3.074) 3.074 1.914 ( -5.743 -3.316 3.407) 7.456 1.959 ( -1.188 -0.686 -7.699) 7.821 2.150 ( -3.821 -2.206 -1.707) 4.731 2.277 ( -0.178 -0.103 -3.351) 3.357 2.316 ( 0.011 0.006 2.169) 2.169 2.353 ( -1.553 -0.897 2.996) 3.492 2.658 ( 3.145 1.816 0.108) 3.633 2.877 ( 5.369 3.100 -2.019) 6.521 2.961 ( -1.997 -1.153 -0.310) 2.326 3.132 ( 1.404 0.810 -2.299) 2.813 3.158 ( 0.168 0.097 -1.107) 1.124 3.256 ( 4.195 2.422 -4.156) 6.383 3.423 ( 0.217 0.125 4.648) 4.655 3.679 ( -2.938 -1.696 -6.210) 7.076 ======================= Grid point 46 (11/42) ======================= q-point: (-0.50 0.00 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( 0.000 0.000 1.083) 1.083 0.869 ( 0.000 0.000 -0.482) 0.482 0.909 ( -0.000 -0.000 -0.579) 0.579 0.964 ( 0.000 0.000 5.372) 5.372 1.096 ( 0.000 0.000 2.573) 2.573 1.174 ( -0.000 -0.000 5.398) 5.398 1.232 ( 0.000 0.000 -5.390) 5.390 1.464 ( 0.000 0.000 -0.593) 0.593 1.577 ( 0.000 0.000 -2.282) 2.282 1.634 ( 0.000 0.000 0.698) 0.698 1.660 ( 0.000 0.000 6.055) 6.055 1.730 ( 0.000 0.000 7.484) 7.484 1.830 ( 0.000 0.000 -2.862) 2.862 1.836 ( -0.000 -0.000 -0.540) 0.540 1.956 ( 0.000 0.000 -6.444) 6.444 2.028 ( 0.000 0.000 2.093) 2.093 2.280 ( 0.000 0.000 -4.877) 4.877 2.323 ( 0.000 0.000 2.397) 2.397 2.344 ( 0.000 0.000 0.358) 0.358 2.699 ( 0.000 0.000 -1.318) 1.318 2.930 ( 0.000 0.000 0.217) 0.217 2.948 ( 0.000 0.000 -2.569) 2.569 3.133 ( 0.000 0.000 -0.842) 0.842 3.171 ( 0.000 0.000 -1.550) 1.550 3.354 ( 0.000 0.000 -5.444) 5.444 3.391 ( 0.000 0.000 4.896) 4.896 3.636 ( 0.000 0.000 -5.309) 5.309 ======================= Grid point 51 (12/42) ======================= q-point: ( 0.17 0.17 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( 3.851 6.669 7.132) 10.496 0.567 ( 7.022 12.162 1.404) 14.113 1.031 ( 6.767 11.721 6.914) 15.197 1.049 ( -4.381 -7.587 0.963) 8.814 1.139 ( -1.940 -3.360 4.817) 6.185 1.224 ( -1.014 -1.756 7.877) 8.134 1.362 ( -3.815 -6.608 -0.967) 7.691 1.441 ( -1.480 -2.564 -6.178) 6.851 1.508 ( 2.165 3.751 -2.075) 4.802 1.560 ( 0.715 1.239 -1.670) 2.199 1.685 ( -2.464 -4.268 1.173) 5.066 1.697 ( -1.014 -1.757 3.351) 3.917 1.842 ( -0.601 -1.042 -2.554) 2.823 1.965 ( -0.968 -1.677 -7.574) 7.817 1.969 ( -3.053 -5.288 3.986) 7.292 2.186 ( 1.008 1.746 -5.010) 5.401 2.271 ( 0.858 1.486 -0.578) 1.811 2.343 ( 0.038 0.067 0.002) 0.077 2.427 ( -1.350 -2.338 5.355) 5.997 2.517 ( -1.486 -2.573 0.527) 3.018 2.856 ( 3.821 6.619 -0.475) 7.657 3.029 ( 0.854 1.480 -1.984) 2.618 3.077 ( 0.813 1.408 -3.218) 3.605 3.163 ( -0.156 -0.270 -0.961) 1.010 3.235 ( 1.773 3.070 -3.305) 4.847 3.417 ( 0.778 1.347 4.010) 4.301 3.699 ( -1.740 -3.013 -5.992) 6.929 ======================= Grid point 52 (13/42) ======================= q-point: ( 0.33 0.17 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( 5.935 -2.818 3.210) 7.313 0.825 ( 7.548 9.307 1.313) 12.055 0.908 ( -1.423 -2.112 1.557) 2.985 1.035 ( -6.767 -2.208 4.956) 8.673 1.107 ( -4.203 -7.155 -1.806) 8.492 1.136 ( 1.932 -3.347 5.555) 6.768 1.320 ( -3.458 6.007 -2.319) 7.309 1.438 ( 3.327 -0.566 -1.206) 3.583 1.550 ( -0.905 -2.517 -1.790) 3.218 1.632 ( 0.113 0.591 0.392) 0.718 1.660 ( 4.362 5.189 1.827) 7.021 1.691 ( 1.421 -0.605 5.053) 5.284 1.811 ( 0.515 -1.000 -0.961) 1.480 1.889 ( -4.091 -0.214 -0.158) 4.100 1.942 ( 0.998 -1.042 -4.596) 4.817 2.156 ( -7.239 2.563 0.832) 7.724 2.290 ( -0.749 0.940 -2.369) 2.657 2.334 ( -1.458 0.885 0.981) 1.968 2.347 ( -0.566 -0.043 1.601) 1.699 2.535 ( 7.153 -9.704 -1.215) 12.117 2.922 ( 0.536 -0.113 0.016) 0.548 3.041 ( -2.682 5.598 -2.763) 6.795 3.118 ( 1.324 -0.956 -1.435) 2.174 3.188 ( 0.475 3.200 -1.932) 3.768 3.311 ( 3.595 1.669 -4.003) 5.633 3.407 ( -1.494 -1.690 4.254) 4.815 3.642 ( -1.236 -1.454 -5.601) 5.917 ======================= Grid point 58 (14/42) ======================= q-point: ( 0.33 0.33 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.583 ( -0.000 -0.000 4.543) 4.543 0.955 ( -2.599 -4.501 -0.103) 5.198 0.955 ( 2.599 4.501 -0.103) 5.198 1.014 ( 0.000 0.000 0.680) 0.680 1.015 ( -1.296 -2.244 6.494) 6.992 1.015 ( 1.296 2.244 6.494) 6.992 1.412 ( -0.000 -0.000 -0.704) 0.704 1.465 ( -2.320 -4.018 -3.984) 6.115 1.465 ( 2.320 4.018 -3.984) 6.115 1.647 ( -0.597 -1.035 1.682) 2.063 1.647 ( 0.597 1.035 1.682) 2.063 1.718 ( -0.000 -0.000 -2.397) 2.397 1.878 ( -1.222 -2.117 -2.693) 3.638 1.878 ( 1.222 2.117 -2.693) 3.638 1.920 ( -0.000 -0.000 7.464) 7.464 2.251 ( -2.899 -5.022 1.458) 5.979 2.251 ( 2.899 5.022 1.458) 5.979 2.344 ( -0.037 -0.064 2.291) 2.292 2.344 ( 0.037 0.064 2.291) 2.292 2.396 ( -0.000 -0.000 -7.691) 7.691 2.915 ( -0.000 -0.000 -0.278) 0.278 3.102 ( -0.476 -0.825 -1.734) 1.979 3.102 ( 0.476 0.825 -1.734) 1.979 3.285 ( -2.156 -3.735 -3.818) 5.760 3.285 ( 2.156 3.735 -3.818) 5.760 3.380 ( -0.000 -0.000 4.153) 4.153 3.626 ( 0.000 0.000 -4.783) 4.783 ======================= Grid point 86 (15/42) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( 0.000 -0.000 12.953) 12.953 0.590 ( 0.000 0.000 12.953) 12.953 0.933 ( 0.000 0.000 22.814) 22.814 1.234 ( 0.000 -0.000 4.607) 4.607 1.292 ( 0.000 0.000 -4.267) 4.267 1.292 ( 0.000 -0.000 -4.267) 4.267 1.390 ( 0.000 0.000 -9.330) 9.330 1.390 ( 0.000 0.000 -9.330) 9.330 1.433 ( 0.000 -0.000 2.080) 2.080 1.599 ( 0.000 0.000 11.049) 11.049 1.792 ( 0.000 0.000 -8.143) 8.143 1.792 ( 0.000 -0.000 -8.143) 8.143 1.880 ( 0.000 0.000 3.888) 3.888 1.921 ( 0.000 0.000 -1.454) 1.454 1.921 ( 0.000 0.000 -1.454) 1.454 2.194 ( -0.000 -0.000 -3.596) 3.596 2.194 ( 0.000 -0.000 -3.596) 3.596 2.459 ( 0.000 -0.000 -3.930) 3.930 2.465 ( 0.000 0.000 -2.571) 2.571 2.690 ( 0.000 0.000 7.340) 7.340 2.690 ( 0.000 0.000 7.340) 7.340 2.991 ( -0.000 -0.000 -1.190) 1.190 2.991 ( 0.000 0.000 -1.190) 1.190 3.012 ( 0.000 0.000 -6.256) 6.256 3.180 ( 0.000 0.000 -0.578) 0.578 3.180 ( 0.000 -0.000 -0.578) 0.578 3.765 ( 0.000 -0.000 -1.248) 1.248 ======================= Grid point 87 (16/42) ======================= q-point: ( 0.17 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.564 ( 0.836 0.483 12.118) 12.156 0.625 ( 2.846 1.643 10.541) 11.041 1.062 ( 6.481 3.742 12.788) 14.817 1.197 ( -4.051 -2.339 2.960) 5.536 1.265 ( -2.381 -1.374 -0.650) 2.825 1.299 ( -0.292 -0.169 -5.345) 5.355 1.332 ( -2.417 -1.395 -5.904) 6.530 1.410 ( 3.782 2.184 -1.058) 4.494 1.485 ( 2.405 1.388 -0.846) 2.903 1.546 ( -2.954 -1.705 9.460) 10.056 1.756 ( -2.422 -1.398 -2.406) 3.689 1.777 ( -1.051 -0.607 -5.561) 5.692 1.828 ( -4.834 -2.791 0.311) 5.591 1.838 ( -2.292 -1.323 -3.052) 4.040 2.015 ( 4.877 2.816 -2.281) 6.076 2.166 ( -4.460 -2.575 -1.243) 5.298 2.213 ( 0.142 0.082 -3.307) 3.311 2.301 ( -5.001 -2.887 -3.346) 6.674 2.528 ( 1.109 0.641 1.605) 2.053 2.668 ( -0.493 -0.285 5.209) 5.240 2.724 ( 3.151 1.819 3.468) 5.026 2.948 ( 1.709 0.987 -4.459) 4.876 2.994 ( 0.414 0.239 -1.664) 1.731 3.154 ( 0.494 0.285 -1.566) 1.667 3.163 ( -0.747 -0.431 -1.219) 1.493 3.287 ( 9.142 5.278 -4.779) 11.588 3.708 ( -4.338 -2.505 -0.966) 5.102 ======================= Grid point 88 (17/42) ======================= q-point: ( 0.33 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.680 ( 7.849 4.532 4.272) 10.020 0.721 ( 4.712 2.720 5.304) 7.599 1.029 ( -7.480 -4.319 -1.640) 8.792 1.096 ( -5.240 -3.025 -1.080) 6.146 1.205 ( -1.210 -0.699 3.629) 3.889 1.290 ( -0.365 -0.211 4.343) 4.364 1.326 ( 1.018 0.588 4.187) 4.349 1.443 ( -1.900 -1.097 1.261) 2.530 1.522 ( 1.655 0.955 -1.751) 2.592 1.611 ( 4.531 2.616 2.215) 5.682 1.682 ( -1.109 -0.640 1.781) 2.193 1.724 ( -1.175 -0.678 -3.587) 3.835 1.793 ( 0.901 0.520 -2.375) 2.593 1.833 ( 1.532 0.885 -0.376) 1.809 1.972 ( -7.191 -4.151 1.997) 8.540 2.103 ( 2.062 1.190 -3.497) 4.230 2.193 ( -1.925 -1.112 -3.881) 4.473 2.302 ( 1.123 0.648 -4.097) 4.297 2.448 ( -5.047 -2.914 6.229) 8.530 2.692 ( 1.197 0.691 2.977) 3.282 2.829 ( 4.159 2.401 -2.409) 5.373 2.959 ( -1.098 -0.634 -0.062) 1.269 3.062 ( 4.130 2.384 -4.786) 6.757 3.133 ( -0.609 -0.352 -1.455) 1.616 3.175 ( 1.305 0.753 -3.669) 3.966 3.456 ( 4.360 2.518 -4.461) 6.727 3.576 ( -5.794 -3.345 -0.655) 6.722 ======================= Grid point 89 (18/42) ======================= q-point: (-0.50 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( 0.000 0.000 1.367) 1.367 0.880 ( 0.000 0.000 1.204) 1.204 0.912 ( -0.000 -0.000 -5.179) 5.179 0.915 ( 0.000 0.000 2.115) 2.115 1.186 ( 0.000 0.000 5.651) 5.651 1.297 ( 0.000 0.000 7.909) 7.909 1.315 ( 0.000 0.000 8.161) 8.161 1.447 ( 0.000 0.000 -1.170) 1.170 1.519 ( 0.000 0.000 -3.287) 3.287 1.629 ( 0.000 0.000 -1.967) 1.967 1.692 ( 0.000 0.000 -4.227) 4.227 1.749 ( 0.000 0.000 -5.097) 5.097 1.794 ( 0.000 0.000 -1.790) 1.790 1.828 ( 0.000 0.000 3.012) 3.012 1.987 ( 0.000 0.000 9.517) 9.517 2.084 ( 0.000 0.000 2.791) 2.791 2.141 ( 0.000 0.000 -8.398) 8.398 2.316 ( 0.000 0.000 -3.729) 3.729 2.379 ( 0.000 0.000 3.665) 3.665 2.707 ( 0.000 0.000 2.233) 2.233 2.890 ( 0.000 0.000 -2.908) 2.908 2.932 ( 0.000 0.000 -0.054) 0.054 3.106 ( 0.000 0.000 -2.087) 2.087 3.132 ( 0.000 0.000 -2.279) 2.279 3.221 ( 0.000 0.000 -7.262) 7.262 3.479 ( 0.000 0.000 -2.143) 2.143 3.509 ( 0.000 0.000 -1.527) 1.527 ======================= Grid point 94 (19/42) ======================= q-point: ( 0.17 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.642 ( 4.060 7.033 6.237) 10.240 0.671 ( 1.622 2.809 7.360) 8.044 1.083 ( -4.398 -7.618 1.394) 8.906 1.124 ( -0.604 -1.046 -1.804) 2.171 1.232 ( -1.073 -1.859 3.462) 4.073 1.266 ( -0.039 -0.067 3.639) 3.640 1.330 ( 0.426 0.739 -2.491) 2.633 1.444 ( -1.899 -3.289 2.487) 4.540 1.530 ( 1.187 2.056 -1.457) 2.786 1.560 ( 4.012 6.949 7.611) 11.059 1.686 ( -3.119 -5.402 -1.307) 6.373 1.750 ( -0.507 -0.878 0.696) 1.230 1.788 ( 0.384 0.666 0.295) 0.823 1.809 ( -0.546 -0.945 -7.663) 7.740 2.016 ( -3.429 -5.939 1.488) 7.017 2.107 ( 0.395 0.683 -3.335) 3.427 2.226 ( 1.160 2.010 -3.858) 4.502 2.287 ( 0.464 0.804 -4.780) 4.869 2.537 ( -0.820 -1.420 5.017) 5.278 2.578 ( -2.895 -5.014 4.955) 7.620 2.840 ( 3.658 6.335 -0.950) 7.376 2.989 ( -0.163 -0.282 -1.697) 1.728 3.003 ( 1.855 3.214 -4.312) 5.689 3.138 ( -0.489 -0.847 -1.428) 1.730 3.174 ( 0.684 1.184 -2.866) 3.176 3.423 ( 3.308 5.730 -4.672) 8.100 3.615 ( -3.309 -5.731 -0.832) 6.670 ======================= Grid point 95 (20/42) ======================= q-point: ( 0.33 0.17 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.732 ( 3.479 -1.266 4.283) 5.661 0.831 ( 6.287 7.857 -0.295) 10.067 0.934 ( -3.464 -3.221 0.256) 4.737 1.022 ( -6.427 -2.915 -1.814) 7.286 1.189 ( -1.334 -1.083 6.763) 6.978 1.272 ( 1.159 -3.723 6.760) 7.804 1.337 ( -1.961 2.151 3.543) 4.585 1.415 ( 3.229 -0.416 -0.401) 3.280 1.516 ( -2.180 -3.057 -1.550) 4.062 1.628 ( 0.207 0.832 -0.784) 1.162 1.679 ( 2.403 1.072 0.240) 2.643 1.748 ( -0.046 0.486 -4.157) 4.185 1.790 ( -0.374 -1.219 -3.434) 3.664 1.796 ( -0.608 -3.846 -0.200) 3.899 1.984 ( 3.310 6.620 7.748) 10.715 2.135 ( 0.519 1.882 -5.547) 5.881 2.219 ( -6.535 2.817 -2.219) 7.454 2.310 ( 1.123 -0.000 -3.601) 3.772 2.412 ( -4.825 -0.793 5.115) 7.076 2.569 ( 5.676 -8.790 4.192) 11.272 2.918 ( 0.635 0.486 -0.577) 0.986 2.977 ( -2.462 4.351 -3.194) 5.932 3.074 ( 2.620 -0.710 -3.194) 4.191 3.143 ( 0.217 1.659 -2.538) 3.040 3.210 ( 1.582 1.417 -5.408) 5.810 3.486 ( -1.907 -2.825 -3.972) 5.235 3.511 ( 0.071 0.610 -0.104) 0.623 ======================= Grid point 101 (21/42) ======================= q-point: ( 0.33 0.33 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.699 ( -0.000 -0.000 6.927) 6.927 0.916 ( -0.451 -0.781 -3.829) 3.934 0.916 ( 0.451 0.781 -3.829) 3.934 1.027 ( 0.000 0.000 0.832) 0.832 1.175 ( -0.209 -0.361 9.100) 9.110 1.175 ( 0.209 0.361 9.100) 9.110 1.393 ( 0.000 0.000 -1.280) 1.280 1.433 ( -1.565 -2.711 0.665) 3.201 1.433 ( 1.565 2.711 0.665) 3.201 1.681 ( -1.770 -3.066 2.332) 4.239 1.681 ( 1.770 3.066 2.332) 4.239 1.693 ( -0.000 -0.000 -0.637) 0.637 1.775 ( -0.340 -0.589 -7.182) 7.214 1.775 ( 0.340 0.589 -7.182) 7.214 2.074 ( -0.000 -0.000 6.231) 6.231 2.224 ( 0.000 0.000 -7.187) 7.187 2.265 ( -1.439 -2.492 -1.114) 3.086 2.265 ( 1.439 2.492 -1.114) 3.086 2.421 ( -1.395 -2.415 5.687) 6.334 2.421 ( 1.395 2.415 5.687) 6.334 2.907 ( -0.000 -0.000 -0.476) 0.476 3.051 ( -0.903 -1.564 -3.419) 3.867 3.051 ( 0.903 1.564 -3.419) 3.867 3.197 ( -1.293 -2.240 -4.635) 5.308 3.197 ( 1.293 2.240 -4.635) 5.308 3.442 ( -0.000 -0.000 -1.878) 1.878 3.525 ( -0.000 -0.000 -1.620) 1.620 ======================= Grid point 129 (22/42) ======================= q-point: ( 0.00 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.783 ( 0.000 0.000 5.340) 5.340 0.783 ( 0.000 0.000 5.340) 5.340 1.117 ( 0.000 -0.000 -9.810) 9.810 1.117 ( 0.000 -0.000 -9.810) 9.810 1.318 ( 0.000 0.000 3.715) 3.715 1.329 ( 0.000 0.000 1.299) 1.299 1.329 ( 0.000 0.000 1.299) 1.299 1.359 ( 0.000 0.000 20.458) 20.458 1.478 ( 0.000 0.000 2.362) 2.362 1.632 ( 0.000 0.000 -7.552) 7.552 1.632 ( 0.000 0.000 -7.552) 7.552 1.795 ( 0.000 0.000 8.028) 8.028 1.887 ( 0.000 0.000 -2.150) 2.150 1.887 ( 0.000 0.000 -2.150) 2.150 1.996 ( 0.000 0.000 7.982) 7.982 2.107 ( 0.000 -0.000 -5.115) 5.115 2.107 ( 0.000 -0.000 -5.115) 5.115 2.368 ( 0.000 0.000 -5.211) 5.211 2.410 ( 0.000 0.000 -2.883) 2.883 2.820 ( 0.000 0.000 5.723) 5.723 2.820 ( 0.000 -0.000 5.723) 5.723 2.862 ( 0.000 -0.000 -9.023) 9.023 2.968 ( -0.000 0.000 -1.034) 1.034 2.968 ( 0.000 0.000 -1.034) 1.034 3.169 ( 0.000 0.000 -0.544) 0.544 3.169 ( 0.000 0.000 -0.544) 0.544 3.738 ( 0.000 0.000 -1.460) 1.460 ======================= Grid point 130 (23/42) ======================= q-point: ( 0.17 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( -1.484 -0.857 5.277) 5.548 0.779 ( 0.131 0.076 4.088) 4.091 1.097 ( -2.559 -1.477 -5.042) 5.844 1.125 ( 0.160 0.092 -6.826) 6.829 1.254 ( -0.723 -0.418 1.383) 1.616 1.293 ( -0.610 -0.352 4.428) 4.484 1.360 ( 1.415 0.817 3.205) 3.598 1.478 ( 0.502 0.290 1.799) 1.890 1.519 ( 6.000 3.464 9.648) 11.877 1.581 ( -2.937 -1.696 -5.001) 6.042 1.629 ( -0.276 -0.159 -6.854) 6.862 1.794 ( -4.962 -2.865 0.646) 5.766 1.822 ( 0.415 0.240 5.467) 5.488 1.855 ( -1.482 -0.856 0.336) 1.744 2.018 ( 0.388 0.224 1.101) 1.189 2.100 ( 1.415 0.817 -3.994) 4.315 2.137 ( 1.954 1.128 -3.595) 4.245 2.239 ( -8.730 -5.040 -2.118) 10.301 2.514 ( 6.045 3.490 -2.012) 7.264 2.753 ( -3.202 -1.849 1.741) 4.087 2.817 ( -0.206 -0.119 4.895) 4.901 2.857 ( 1.934 1.116 -3.288) 3.974 2.969 ( -0.027 -0.016 -1.021) 1.021 3.104 ( 3.512 2.028 -3.609) 5.429 3.145 ( -1.776 -1.025 -0.788) 2.197 3.199 ( 4.031 2.327 -3.448) 5.792 3.696 ( -3.121 -1.802 -0.404) 3.627 ======================= Grid point 131 (24/42) ======================= q-point: ( 0.33 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.740 ( 0.271 0.156 0.737) 0.801 0.814 ( 2.937 1.696 2.497) 4.211 1.003 ( -4.159 -2.401 2.428) 5.381 1.088 ( -3.314 -1.913 -0.611) 3.875 1.265 ( 0.907 0.523 2.370) 2.591 1.325 ( 3.106 1.793 -0.661) 3.646 1.392 ( 1.215 0.701 3.515) 3.785 1.480 ( -1.150 -0.664 -1.679) 2.140 1.516 ( -1.210 -0.699 1.664) 2.173 1.594 ( -1.602 -0.925 -1.992) 2.719 1.619 ( -0.764 -0.441 -3.850) 3.950 1.663 ( -1.806 -1.043 -1.069) 2.344 1.805 ( -1.134 -0.654 2.314) 2.659 1.918 ( 2.619 1.512 -0.453) 3.058 2.014 ( -6.694 -3.865 2.565) 8.143 2.038 ( 2.538 1.465 0.875) 3.059 2.158 ( 2.022 1.167 -3.370) 4.100 2.197 ( 2.199 1.270 -0.734) 2.644 2.567 ( -3.538 -2.043 5.229) 6.636 2.730 ( 2.295 1.325 -0.061) 2.651 2.818 ( 0.675 0.390 2.095) 2.235 2.946 ( 3.914 2.260 -4.553) 6.415 2.959 ( -0.474 -0.274 -2.121) 2.190 3.099 ( -1.417 -0.818 -2.004) 2.588 3.122 ( -0.231 -0.133 -1.821) 1.841 3.302 ( 2.179 1.258 -8.787) 9.140 3.613 ( -2.844 -1.642 2.333) 4.029 ======================= Grid point 132 (25/42) ======================= q-point: (-0.50 0.00 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( 0.000 0.000 -3.539) 3.539 0.885 ( -0.000 -0.000 -0.769) 0.769 0.938 ( 0.000 0.000 4.116) 4.116 1.015 ( -0.000 -0.000 7.416) 7.416 1.280 ( 0.000 0.000 3.474) 3.474 1.411 ( 0.000 0.000 1.657) 1.657 1.415 ( -0.000 -0.000 -1.356) 1.356 1.418 ( 0.000 0.000 -0.874) 0.874 1.496 ( 0.000 0.000 1.400) 1.400 1.542 ( 0.000 0.000 -3.022) 3.022 1.628 ( 0.000 0.000 -1.262) 1.262 1.657 ( 0.000 0.000 -3.447) 3.447 1.795 ( -0.000 -0.000 1.092) 1.092 1.890 ( 0.000 0.000 3.978) 3.978 1.951 ( -0.000 -0.000 -9.362) 9.362 2.121 ( 0.000 0.000 1.243) 1.243 2.181 ( 0.000 0.000 -5.042) 5.042 2.238 ( 0.000 0.000 9.338) 9.338 2.481 ( 0.000 0.000 6.123) 6.123 2.763 ( 0.000 0.000 2.552) 2.552 2.848 ( 0.000 0.000 -1.022) 1.022 2.925 ( 0.000 0.000 -0.790) 0.790 3.021 ( 0.000 0.000 -6.733) 6.733 3.083 ( 0.000 0.000 -2.689) 2.689 3.120 ( 0.000 0.000 -2.446) 2.446 3.310 ( -0.000 -0.000 -9.457) 9.457 3.580 ( 0.000 0.000 3.511) 3.511 ======================= Grid point 137 (26/42) ======================= q-point: ( 0.17 0.17 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.758 ( 0.630 1.091 3.470) 3.691 0.770 ( 0.019 0.033 2.211) 2.211 1.060 ( -2.394 -4.147 -2.747) 5.520 1.087 ( -0.936 -1.621 1.129) 2.185 1.272 ( 1.069 1.852 -2.805) 3.527 1.291 ( 0.419 0.726 4.240) 4.322 1.376 ( 0.428 0.742 4.300) 4.385 1.504 ( 0.608 1.053 -1.395) 1.851 1.508 ( -1.627 -2.818 0.331) 3.271 1.607 ( 1.196 2.072 0.731) 2.502 1.628 ( 0.084 0.145 -3.608) 3.612 1.702 ( -2.971 -5.147 -2.979) 6.648 1.765 ( -1.962 -3.399 1.859) 4.343 1.905 ( 2.539 4.398 6.838) 8.518 2.035 ( -0.894 -1.548 -2.955) 3.454 2.072 ( -2.772 -4.800 3.667) 6.646 2.124 ( 1.320 2.286 -6.353) 6.880 2.206 ( 1.602 2.775 -1.411) 3.501 2.600 ( 1.623 2.811 1.140) 3.440 2.677 ( -2.667 -4.619 4.432) 6.934 2.839 ( 1.231 2.131 1.280) 2.774 2.908 ( 2.055 3.560 -5.216) 6.641 2.965 ( -0.332 -0.576 -0.881) 1.103 3.110 ( -0.976 -1.691 -1.371) 2.386 3.124 ( 0.018 0.032 -2.280) 2.280 3.283 ( 2.164 3.747 -7.890) 8.999 3.634 ( -1.963 -3.400 1.542) 4.218 ======================= Grid point 138 (27/42) ======================= q-point: ( 0.33 0.17 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( -0.692 2.246 -1.017) 2.561 0.830 ( 4.499 0.364 0.169) 4.517 0.945 ( -3.441 -4.648 2.128) 6.162 1.053 ( -1.943 0.164 4.413) 4.824 1.294 ( -0.496 1.979 2.763) 3.435 1.348 ( 3.976 0.108 0.020) 3.977 1.390 ( 0.797 -1.063 3.770) 3.997 1.455 ( -1.859 -0.503 1.394) 2.377 1.492 ( -1.019 -1.988 -0.630) 2.321 1.591 ( -2.980 1.336 -4.498) 5.559 1.639 ( 0.929 -0.345 -3.152) 3.304 1.660 ( -0.626 2.513 -0.787) 2.706 1.731 ( 2.457 -3.974 -0.333) 4.684 1.872 ( -2.147 -5.911 4.698) 7.850 1.982 ( -1.179 0.735 -7.745) 7.869 2.137 ( 2.629 5.663 3.073) 6.959 2.175 ( 0.749 1.707 -5.193) 5.517 2.262 ( 0.657 3.550 4.768) 5.981 2.531 ( -5.768 -1.079 6.404) 8.686 2.660 ( 4.158 -5.766 4.371) 8.345 2.890 ( 0.844 3.197 -1.884) 3.806 2.936 ( -1.961 -0.302 -1.204) 2.321 2.988 ( 2.784 0.525 -5.408) 6.105 3.092 ( -0.374 0.491 -2.618) 2.690 3.125 ( 0.153 0.320 -3.034) 3.055 3.311 ( -0.431 -0.632 -9.464) 9.495 3.584 ( -0.699 -0.834 3.386) 3.556 ======================= Grid point 144 (28/42) ======================= q-point: ( 0.33 0.33 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( -0.728 -1.261 -3.468) 3.761 0.835 ( 0.728 1.261 -3.468) 3.761 0.840 ( -0.000 -0.000 7.079) 7.079 1.064 ( -0.000 -0.000 3.314) 3.314 1.337 ( -0.636 -1.102 5.904) 6.040 1.337 ( 0.636 1.102 5.904) 6.040 1.363 ( -0.000 -0.000 -1.771) 1.771 1.462 ( -0.409 -0.708 2.026) 2.185 1.462 ( 0.409 0.708 2.026) 2.185 1.622 ( -0.328 -0.568 -7.187) 7.217 1.622 ( 0.328 0.568 -7.187) 7.217 1.668 ( -0.000 -0.000 -2.649) 2.649 1.755 ( -2.439 -4.225 4.780) 6.830 1.755 ( 2.439 4.225 4.780) 6.830 1.983 ( -0.000 -0.000 -8.600) 8.600 2.206 ( -0.042 -0.072 -4.498) 4.499 2.206 ( 0.042 0.072 -4.498) 4.499 2.316 ( -0.000 -0.000 10.142) 10.142 2.547 ( -1.714 -2.969 6.676) 7.505 2.547 ( 1.714 2.969 6.676) 7.505 2.897 ( -0.000 -0.000 -0.509) 0.509 2.975 ( -0.847 -1.468 -4.183) 4.513 2.975 ( 0.847 1.468 -4.183) 4.513 3.117 ( -0.646 -1.119 -3.430) 3.666 3.117 ( 0.646 1.119 -3.430) 3.666 3.297 ( -0.000 -0.000 -9.240) 9.240 3.577 ( -0.000 -0.000 3.382) 3.382 ======================= Grid point 172 (29/42) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.765 ( 0.000 0.000 -5.092) 5.092 0.765 ( 0.000 -0.000 -5.092) 5.092 0.998 ( 0.000 0.000 -2.787) 2.787 0.998 ( 0.000 -0.000 -2.787) 2.787 1.374 ( 0.000 -0.000 1.953) 1.953 1.407 ( 0.000 -0.000 5.621) 5.621 1.407 ( 0.000 0.000 5.621) 5.621 1.514 ( -0.000 0.000 -4.117) 4.117 1.514 ( 0.000 -0.000 -4.117) 4.117 1.519 ( 0.000 0.000 1.631) 1.631 1.721 ( 0.000 0.000 15.893) 15.893 1.838 ( 0.000 -0.000 -2.828) 2.828 1.838 ( 0.000 -0.000 -2.828) 2.828 1.912 ( 0.000 -0.000 4.192) 4.192 2.009 ( 0.000 0.000 -4.281) 4.281 2.009 ( 0.000 0.000 -4.281) 4.281 2.142 ( 0.000 0.000 2.963) 2.963 2.286 ( 0.000 -0.000 0.048) 0.048 2.360 ( 0.000 -0.000 -1.996) 1.996 2.667 ( 0.000 0.000 -10.516) 10.516 2.909 ( 0.000 0.000 3.216) 3.216 2.909 ( 0.000 0.000 3.216) 3.216 2.952 ( 0.000 0.000 -0.569) 0.569 2.952 ( 0.000 0.000 -0.569) 0.569 3.159 ( 0.000 0.000 -0.420) 0.420 3.159 ( 0.000 0.000 -0.420) 0.420 3.712 ( 0.000 0.000 -1.089) 1.089 ======================= Grid point 173 (30/42) ======================= q-point: ( 0.17 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( -0.823 -0.475 -3.095) 3.237 0.772 ( 0.890 0.514 -3.121) 3.286 1.005 ( 0.395 0.228 -3.224) 3.256 1.052 ( 4.032 2.328 -2.686) 5.375 1.333 ( -4.757 -2.747 6.726) 8.684 1.385 ( 0.256 0.148 2.931) 2.946 1.426 ( 1.034 0.597 4.178) 4.346 1.471 ( -2.046 -1.181 -2.447) 3.401 1.492 ( 0.117 0.067 -2.292) 2.296 1.548 ( 0.959 0.554 -0.785) 1.357 1.699 ( -3.082 -1.780 4.787) 5.965 1.789 ( -4.384 -2.531 1.044) 5.169 1.842 ( -0.550 -0.317 -0.724) 0.962 1.916 ( -2.935 -1.694 -1.101) 3.563 1.979 ( 3.025 1.746 -0.333) 3.509 2.001 ( 0.110 0.063 -4.716) 4.717 2.141 ( -0.264 -0.152 0.498) 0.584 2.282 ( -0.093 -0.054 7.425) 7.426 2.475 ( 7.104 4.101 -1.667) 8.371 2.657 ( 1.063 0.614 -8.734) 8.820 2.882 ( -2.121 -1.224 3.064) 3.922 2.899 ( -0.735 -0.424 3.117) 3.230 2.952 ( -0.030 -0.017 -0.688) 0.689 3.026 ( 3.824 2.208 -3.753) 5.795 3.131 ( -2.122 -1.225 -0.570) 2.516 3.156 ( -0.117 -0.067 -1.219) 1.226 3.689 ( -1.620 -0.935 -0.283) 1.892 ======================= Grid point 174 (31/42) ======================= q-point: ( 0.33 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.735 ( -0.551 -0.318 -0.157) 0.655 0.814 ( 2.239 1.293 -1.403) 2.941 1.008 ( -0.241 -0.139 -1.726) 1.749 1.172 ( 4.371 2.524 3.494) 6.138 1.231 ( -1.794 -1.036 0.985) 2.293 1.361 ( -1.788 -1.032 -0.079) 2.066 1.421 ( -0.647 -0.373 -0.655) 0.994 1.459 ( 0.512 0.295 2.316) 2.391 1.525 ( 0.601 0.347 -0.750) 1.022 1.547 ( -4.777 -2.758 -0.580) 5.547 1.609 ( 1.498 0.865 1.578) 2.341 1.678 ( -4.026 -2.324 0.979) 4.750 1.801 ( -2.035 -1.175 -7.228) 7.600 1.846 ( -1.739 -1.004 1.069) 2.275 2.015 ( 0.745 0.430 -6.926) 6.979 2.031 ( -2.142 -1.236 -0.305) 2.492 2.122 ( 0.867 0.500 4.645) 4.752 2.351 ( 5.585 3.224 10.831) 12.606 2.629 ( 3.379 1.951 0.932) 4.011 2.709 ( 2.177 1.257 -3.094) 3.986 2.841 ( 0.334 0.193 -2.121) 2.156 2.879 ( -0.722 -0.417 2.352) 2.496 2.944 ( -0.965 -0.557 -0.667) 1.299 3.053 ( -1.988 -1.148 -3.091) 3.850 3.092 ( -0.030 -0.017 -1.501) 1.501 3.156 ( -0.195 -0.112 -4.923) 4.928 3.649 ( -1.321 -0.763 1.252) 1.973 ======================= Grid point 175 (32/42) ======================= q-point: (-0.50 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.729 ( 0.000 0.000 0.975) 0.975 0.851 ( 0.000 0.000 -2.262) 2.262 1.000 ( 0.000 0.000 1.520) 1.520 1.168 ( 0.000 0.000 6.700) 6.700 1.310 ( 0.000 0.000 0.051) 0.051 1.369 ( 0.000 0.000 -1.991) 1.991 1.375 ( -0.000 -0.000 -0.938) 0.938 1.418 ( 0.000 0.000 -0.638) 0.638 1.480 ( 0.000 0.000 0.513) 0.513 1.526 ( 0.000 0.000 -2.172) 2.172 1.624 ( 0.000 0.000 -0.392) 0.392 1.664 ( 0.000 0.000 2.972) 2.972 1.772 ( 0.000 0.000 -8.039) 8.039 1.833 ( -0.000 -0.000 2.368) 2.368 1.967 ( 0.000 0.000 2.965) 2.965 2.026 ( 0.000 0.000 -7.547) 7.547 2.147 ( 0.000 0.000 1.573) 1.573 2.464 ( -0.000 -0.000 10.708) 10.708 2.603 ( 0.000 0.000 6.150) 6.150 2.773 ( 0.000 0.000 -1.367) 1.367 2.866 ( 0.000 0.000 2.227) 2.227 2.873 ( 0.000 0.000 -6.270) 6.270 2.915 ( 0.000 0.000 -1.605) 1.605 3.022 ( -0.000 -0.000 -3.851) 3.851 3.093 ( 0.000 0.000 -0.724) 0.724 3.145 ( -0.000 -0.000 -6.377) 6.377 3.633 ( 0.000 0.000 1.828) 1.828 ======================= Grid point 180 (33/42) ======================= q-point: ( 0.17 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( 0.231 0.400 -1.675) 1.737 0.776 ( 0.438 0.758 -0.416) 0.969 1.011 ( -0.047 -0.082 -2.385) 2.387 1.134 ( 2.803 4.855 -1.018) 5.697 1.261 ( -1.810 -3.136 5.364) 6.472 1.357 ( -1.188 -2.058 1.550) 2.837 1.442 ( -0.087 -0.151 1.184) 1.197 1.451 ( -0.575 -0.996 -3.260) 3.457 1.496 ( 0.817 1.415 1.986) 2.572 1.592 ( 1.539 2.666 -0.465) 3.113 1.641 ( -2.223 -3.850 0.232) 4.452 1.679 ( -2.903 -5.028 0.970) 5.887 1.766 ( -2.595 -4.495 -1.753) 5.478 1.936 ( -1.185 -2.052 -1.319) 2.712 1.988 ( 1.463 2.533 -7.048) 7.631 2.024 ( 0.239 0.415 -0.177) 0.510 2.124 ( -0.628 -1.088 3.314) 3.544 2.320 ( 2.575 4.460 10.380) 11.587 2.597 ( 3.592 6.221 -0.701) 7.217 2.692 ( 1.025 1.775 -4.788) 5.208 2.847 ( -0.696 -1.205 0.725) 1.569 2.881 ( -0.628 -1.088 2.410) 2.718 2.950 ( -0.231 -0.400 -0.723) 0.858 3.070 ( 0.545 0.944 -3.780) 3.934 3.087 ( -1.449 -2.510 -0.980) 3.060 3.158 ( 0.072 0.125 -3.914) 3.916 3.659 ( -0.924 -1.600 0.881) 2.047 ======================= Grid point 181 (34/42) ======================= q-point: ( 0.33 0.17 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 180 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.755 ( -1.421 1.974 0.333) 2.455 0.820 ( 2.693 -0.489 -0.738) 2.835 0.992 ( -0.547 -1.665 1.674) 2.423 1.173 ( -0.740 -0.939 6.593) 6.700 1.287 ( 3.357 4.011 -1.877) 5.557 1.329 ( 0.654 -0.693 -0.996) 1.378 1.410 ( -1.850 -3.314 -2.040) 4.309 1.439 ( -1.008 0.942 -1.550) 2.075 1.505 ( -1.446 -1.086 -3.368) 3.823 1.536 ( -2.381 1.067 4.202) 4.946 1.607 ( 1.619 -2.173 -0.125) 2.712 1.668 ( -1.774 -3.199 -2.460) 4.409 1.726 ( 2.561 3.363 1.403) 4.454 1.883 ( -1.583 -0.442 -1.542) 2.254 1.961 ( -2.239 -4.434 3.388) 6.012 2.041 ( -0.088 2.747 -6.976) 7.498 2.136 ( 1.196 0.140 -0.486) 1.298 2.445 ( 3.828 4.867 10.126) 11.869 2.647 ( -3.699 0.066 5.021) 6.236 2.722 ( 3.542 -0.917 1.459) 3.940 2.865 ( 0.782 1.304 -3.575) 3.885 2.873 ( 0.907 0.678 -1.787) 2.116 2.924 ( -1.456 -1.378 -0.979) 2.231 3.040 ( -1.593 0.311 -2.806) 3.242 3.082 ( 0.956 -0.718 -1.771) 2.137 3.145 ( -0.716 -1.162 -6.456) 6.599 3.634 ( -0.377 -0.492 1.763) 1.869 ======================= Grid point 187 (35/42) ======================= q-point: ( 0.33 0.33 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.799 ( -0.818 -1.417 -0.357) 1.675 0.799 ( 0.818 1.417 -0.357) 1.675 0.963 ( -0.000 -0.000 5.033) 5.033 1.162 ( -0.000 -0.000 6.413) 6.413 1.326 ( 0.000 0.000 -1.833) 1.833 1.353 ( -0.840 -1.455 -3.091) 3.518 1.353 ( 0.840 1.455 -3.091) 3.518 1.471 ( -0.994 -1.721 -1.917) 2.762 1.471 ( 0.994 1.721 -1.917) 2.762 1.566 ( 0.000 0.000 -7.396) 7.396 1.591 ( -0.750 -1.298 4.365) 4.615 1.591 ( 0.750 1.298 4.365) 4.615 1.847 ( -2.979 -5.159 3.819) 7.076 1.847 ( 2.979 5.159 3.819) 7.076 1.863 ( -0.000 -0.000 -3.336) 3.336 2.110 ( -1.328 -2.300 -4.614) 5.324 2.110 ( 1.328 2.300 -4.614) 5.324 2.508 ( -0.000 -0.000 8.648) 8.648 2.671 ( -1.326 -2.297 5.854) 6.427 2.671 ( 1.326 2.297 5.854) 6.427 2.889 ( -0.000 -0.000 -0.330) 0.330 2.892 ( -0.060 -0.104 -4.203) 4.204 2.892 ( 0.060 0.104 -4.203) 4.204 3.064 ( -0.640 -1.108 -1.931) 2.317 3.064 ( 0.640 1.108 -1.931) 2.317 3.122 ( -0.000 -0.000 -7.925) 7.925 3.629 ( -0.000 -0.000 1.882) 1.882 ======================= Grid point 215 (36/42) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( -0.000 0.000 0.000) 0.000 0.700 ( 0.000 0.000 0.000) 0.000 0.971 ( -0.000 0.000 0.000) 0.000 0.971 ( 0.000 0.000 0.000) 0.000 1.393 ( 0.000 0.000 0.000) 0.000 1.468 ( -0.000 0.000 0.000) 0.000 1.468 ( -0.000 0.000 0.000) 0.000 1.486 ( -0.000 0.000 0.000) 0.000 1.486 ( 0.000 0.000 0.000) 0.000 1.536 ( -0.000 0.000 0.000) 0.000 1.798 ( 0.000 0.000 0.000) 0.000 1.798 ( -0.000 0.000 0.000) 0.000 1.927 ( 0.000 -0.000 -0.000) 0.000 1.953 ( -0.000 0.000 -0.000) 0.000 1.963 ( 0.000 0.000 0.000) 0.000 1.963 ( -0.000 0.000 0.000) 0.000 2.091 ( 0.000 0.000 0.000) 0.000 2.339 ( 0.000 -0.000 0.000) 0.000 2.378 ( 0.000 -0.000 0.000) 0.000 2.505 ( 0.000 0.000 0.000) 0.000 2.942 ( 0.000 0.000 0.000) 0.000 2.942 ( 0.000 0.000 0.000) 0.000 2.946 ( -0.000 0.000 0.000) 0.000 2.946 ( 0.000 0.000 0.000) 0.000 3.155 ( 0.000 0.000 0.000) 0.000 3.155 ( -0.000 0.000 0.000) 0.000 3.700 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 217 (37/42) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( 0.907 0.524 0.000) 1.047 0.733 ( 2.450 1.414 0.000) 2.828 0.972 ( 0.147 0.085 0.000) 0.170 1.019 ( 3.837 2.215 0.000) 4.430 1.400 ( -0.988 -0.571 0.000) 1.141 1.427 ( -4.164 -2.404 0.000) 4.808 1.438 ( -2.037 -1.176 0.000) 2.353 1.477 ( 2.298 1.327 0.000) 2.653 1.492 ( 0.472 0.272 0.000) 0.545 1.541 ( 0.100 0.058 0.000) 0.115 1.722 ( -4.079 -2.355 0.000) 4.710 1.827 ( 1.694 0.978 0.000) 1.956 1.828 ( -7.929 -4.578 -0.000) 9.155 1.853 ( -5.258 -3.036 0.000) 6.071 1.964 ( -1.265 -0.730 0.000) 1.460 1.985 ( 2.207 1.274 0.000) 2.549 2.154 ( 3.132 1.808 0.000) 3.616 2.443 ( 5.387 3.110 0.000) 6.220 2.457 ( 7.316 4.224 0.000) 8.448 2.486 ( -0.719 -0.415 0.000) 0.830 2.921 ( -2.121 -1.225 0.000) 2.450 2.935 ( -0.848 -0.490 0.000) 0.979 2.942 ( -0.045 -0.026 -0.000) 0.052 2.980 ( 2.290 1.322 0.000) 2.644 3.125 ( -2.275 -1.313 -0.000) 2.626 3.144 ( -0.787 -0.454 0.000) 0.908 3.686 ( -1.000 -0.577 0.000) 1.155 ======================= Grid point 219 (38/42) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( 0.838 0.484 0.000) 0.968 0.797 ( 2.186 1.262 0.000) 2.524 0.985 ( 0.986 0.570 0.000) 1.139 1.151 ( 6.433 3.714 0.000) 7.429 1.319 ( -3.794 -2.190 0.000) 4.381 1.351 ( -2.125 -1.227 -0.000) 2.453 1.403 ( -0.483 -0.279 -0.000) 0.558 1.479 ( -2.759 -1.593 0.000) 3.186 1.506 ( 0.499 0.288 0.000) 0.576 1.607 ( 4.979 2.875 -0.000) 5.750 1.622 ( -8.261 -4.770 0.000) 9.539 1.666 ( -0.410 -0.236 0.000) 0.473 1.706 ( -5.904 -3.409 0.000) 6.818 1.862 ( 1.196 0.691 -0.000) 1.381 1.934 ( -0.824 -0.476 0.000) 0.952 2.026 ( 0.027 0.015 0.000) 0.031 2.175 ( -0.829 -0.478 0.000) 0.957 2.523 ( 3.797 2.192 -0.000) 4.384 2.603 ( 6.510 3.758 0.000) 7.517 2.634 ( 6.538 3.775 0.000) 7.549 2.845 ( -3.861 -2.229 0.000) 4.458 2.911 ( -0.920 -0.531 0.000) 1.063 2.934 ( -0.803 -0.464 -0.000) 0.928 3.000 ( -1.722 -0.994 0.000) 1.989 3.073 ( -0.653 -0.377 0.000) 0.754 3.118 ( -1.306 -0.754 0.000) 1.508 3.661 ( -0.831 -0.480 0.000) 0.960 ======================= Grid point 221 (39/42) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.749 ( 0.000 0.000 0.000) 0.000 0.823 ( 0.000 0.000 0.000) 0.000 1.005 ( 0.000 0.000 0.000) 0.000 1.226 ( 0.000 0.000 0.000) 0.000 1.324 ( 0.000 0.000 -0.000) 0.000 1.332 ( 0.000 0.000 0.000) 0.000 1.411 ( -0.000 -0.000 0.000) 0.000 1.422 ( 0.000 0.000 0.000) 0.000 1.441 ( 0.000 0.000 -0.000) 0.000 1.533 ( 0.000 0.000 0.000) 0.000 1.623 ( 0.000 0.000 0.000) 0.000 1.656 ( 0.000 0.000 0.000) 0.000 1.698 ( 0.000 0.000 0.000) 0.000 1.885 ( 0.000 0.000 0.000) 0.000 1.924 ( 0.000 0.000 0.000) 0.000 1.995 ( 0.000 0.000 0.000) 0.000 2.168 ( 0.000 0.000 0.000) 0.000 2.599 ( 0.000 0.000 -0.000) 0.000 2.697 ( 0.000 0.000 0.000) 0.000 2.740 ( 0.000 0.000 0.000) 0.000 2.773 ( 0.000 0.000 0.000) 0.000 2.899 ( 0.000 0.000 0.000) 0.000 2.902 ( 0.000 0.000 0.000) 0.000 2.960 ( 0.000 0.000 0.000) 0.000 3.085 ( 0.000 0.000 0.000) 0.000 3.087 ( -0.000 -0.000 0.000) 0.000 3.651 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 231 (40/42) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.739 ( 0.819 1.419 0.000) 1.638 0.774 ( 1.304 2.259 0.000) 2.609 0.980 ( 0.452 0.782 0.000) 0.903 1.104 ( 3.148 5.452 0.000) 6.295 1.363 ( -1.346 -2.332 0.000) 2.692 1.364 ( -1.843 -3.192 0.000) 3.686 1.411 ( -0.682 -1.181 -0.000) 1.364 1.468 ( -1.550 -2.684 0.000) 3.099 1.500 ( -0.028 -0.048 0.000) 0.056 1.600 ( 3.266 5.657 0.000) 6.532 1.616 ( -3.042 -5.269 0.000) 6.084 1.713 ( -3.009 -5.212 0.000) 6.018 1.744 ( -3.436 -5.951 0.000) 6.872 1.895 ( 2.112 3.658 0.000) 4.224 1.926 ( -1.381 -2.392 0.000) 2.762 2.014 ( 0.617 1.069 0.000) 1.235 2.171 ( -0.818 -1.416 0.000) 1.635 2.502 ( 1.568 2.716 -0.000) 3.137 2.559 ( 4.014 6.953 0.000) 8.029 2.589 ( 4.046 7.008 0.000) 8.092 2.876 ( -1.700 -2.944 0.000) 3.399 2.912 ( -0.904 -1.566 0.000) 1.808 2.939 ( -0.258 -0.448 -0.000) 0.517 3.012 ( 0.617 1.069 0.000) 1.235 3.076 ( -1.658 -2.873 -0.000) 3.317 3.126 ( -0.714 -1.236 0.000) 1.427 3.667 ( -0.575 -0.996 0.000) 1.150 ======================= Grid point 233 (41/42) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.763 ( -0.170 1.833 0.000) 1.841 0.814 ( 1.075 0.218 0.000) 1.097 1.003 ( 0.639 0.977 0.000) 1.167 1.221 ( 2.975 2.515 0.000) 3.895 1.307 ( -0.973 0.339 0.000) 1.030 1.320 ( -0.606 -1.371 0.000) 1.499 1.398 ( -0.218 -6.696 0.000) 6.699 1.407 ( 0.689 0.958 -0.000) 1.180 1.457 ( -3.525 -0.469 0.000) 3.556 1.553 ( 2.537 -5.638 0.000) 6.183 1.622 ( -4.593 1.764 -0.000) 4.920 1.647 ( -2.077 -0.948 0.000) 2.283 1.743 ( 3.015 6.659 0.000) 7.309 1.888 ( 0.924 -3.422 0.000) 3.544 1.948 ( -1.741 5.469 0.000) 5.740 1.993 ( -1.808 -3.351 0.000) 3.807 2.135 ( 1.149 -2.951 0.000) 3.167 2.582 ( 2.500 2.540 -0.000) 3.563 2.693 ( 2.564 4.039 0.000) 4.784 2.720 ( 3.299 3.573 0.000) 4.863 2.807 ( -2.864 -0.729 0.000) 2.955 2.882 ( 0.222 -2.196 0.000) 2.208 2.911 ( -1.442 -1.720 0.000) 2.245 2.995 ( -2.608 0.995 0.000) 2.791 3.055 ( 1.924 -1.154 0.000) 2.243 3.092 ( -1.147 -1.868 0.000) 2.192 3.652 ( -0.250 -0.345 0.000) 0.426 ======================= Grid point 245 (42/42) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.801 ( -0.703 -1.217 0.000) 1.405 0.801 ( 0.703 1.217 0.000) 1.405 1.017 ( -0.000 -0.000 0.000) 0.000 1.261 ( -0.000 -0.000 0.000) 0.000 1.304 ( -0.000 -0.000 0.000) 0.000 1.307 ( -0.704 -1.219 0.000) 1.408 1.307 ( 0.704 1.219 0.000) 1.408 1.453 ( -0.819 -1.419 0.000) 1.639 1.453 ( 0.819 1.419 0.000) 1.639 1.454 ( -0.000 -0.000 0.000) 0.000 1.650 ( -0.227 -0.392 -0.000) 0.453 1.650 ( 0.227 0.392 0.000) 0.453 1.834 ( -0.000 -0.000 0.000) 0.000 1.886 ( -3.168 -5.487 0.000) 6.336 1.886 ( 3.168 5.487 0.000) 6.336 2.057 ( -2.238 -3.876 0.000) 4.476 2.057 ( 2.238 3.876 0.000) 4.476 2.608 ( -0.000 -0.000 -0.000) 0.000 2.752 ( -0.493 -0.854 0.000) 0.986 2.752 ( 0.493 0.854 0.000) 0.986 2.828 ( -1.198 -2.075 0.000) 2.395 2.828 ( 1.198 2.075 0.000) 2.395 2.885 ( -0.000 -0.000 0.000) 0.000 3.030 ( -0.000 -0.000 0.000) 0.000 3.044 ( -0.748 -1.296 0.000) 1.497 3.044 ( 0.748 1.296 0.000) 1.497 3.648 ( -0.000 -0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/9720 10.0 10.740 10.740 11.938 -0.000 0.000 0.000 3/9720 20.0 2.772 2.772 3.177 -0.000 0.000 0.000 3/9720 30.0 1.662 1.662 2.048 -0.000 0.000 0.000 3/9720 40.0 1.229 1.229 1.591 -0.000 0.000 0.000 3/9720 50.0 0.988 0.988 1.320 -0.000 0.000 0.000 3/9720 60.0 0.830 0.830 1.132 -0.000 0.000 0.000 3/9720 70.0 0.717 0.717 0.990 -0.000 0.000 0.000 3/9720 80.0 0.631 0.631 0.880 -0.000 0.000 0.000 3/9720 90.0 0.563 0.563 0.791 -0.000 0.000 0.000 3/9720 100.0 0.509 0.509 0.718 -0.000 0.000 0.000 3/9720 110.0 0.464 0.464 0.657 -0.000 0.000 0.000 3/9720 120.0 0.426 0.426 0.606 -0.000 0.000 0.000 3/9720 130.0 0.394 0.394 0.561 -0.000 0.000 0.000 3/9720 140.0 0.367 0.367 0.523 -0.000 0.000 0.000 3/9720 150.0 0.343 0.343 0.489 -0.000 0.000 0.000 3/9720 160.0 0.321 0.321 0.460 -0.000 0.000 0.000 3/9720 170.0 0.303 0.303 0.434 -0.000 0.000 0.000 3/9720 180.0 0.286 0.286 0.410 -0.000 0.000 0.000 3/9720 190.0 0.271 0.271 0.389 -0.000 0.000 0.000 3/9720 200.0 0.258 0.258 0.370 -0.000 0.000 0.000 3/9720 210.0 0.246 0.246 0.353 -0.000 0.000 0.000 3/9720 220.0 0.235 0.235 0.337 -0.000 0.000 0.000 3/9720 230.0 0.225 0.225 0.323 -0.000 0.000 0.000 3/9720 240.0 0.215 0.215 0.310 -0.000 0.000 0.000 3/9720 250.0 0.207 0.207 0.297 -0.000 0.000 0.000 3/9720 260.0 0.199 0.199 0.286 -0.000 0.000 0.000 3/9720 270.0 0.192 0.192 0.276 -0.000 0.000 0.000 3/9720 280.0 0.185 0.185 0.266 -0.000 0.000 0.000 3/9720 290.0 0.178 0.178 0.257 -0.000 0.000 0.000 3/9720 300.0 0.172 0.172 0.248 -0.000 0.000 0.000 3/9720 310.0 0.167 0.167 0.240 -0.000 0.000 0.000 3/9720 320.0 0.162 0.162 0.233 -0.000 0.000 0.000 3/9720 330.0 0.157 0.157 0.226 -0.000 0.000 0.000 3/9720 340.0 0.152 0.152 0.219 -0.000 0.000 0.000 3/9720 350.0 0.148 0.148 0.213 -0.000 0.000 0.000 3/9720 360.0 0.144 0.144 0.207 -0.000 0.000 0.000 3/9720 370.0 0.140 0.140 0.202 -0.000 0.000 0.000 3/9720 380.0 0.136 0.136 0.196 -0.000 0.000 0.000 3/9720 390.0 0.133 0.133 0.191 -0.000 0.000 0.000 3/9720 400.0 0.129 0.129 0.187 -0.000 0.000 0.000 3/9720 410.0 0.126 0.126 0.182 -0.000 0.000 0.000 3/9720 420.0 0.123 0.123 0.178 -0.000 0.000 0.000 3/9720 430.0 0.120 0.120 0.174 -0.000 0.000 0.000 3/9720 440.0 0.118 0.118 0.170 -0.000 0.000 0.000 3/9720 450.0 0.115 0.115 0.166 -0.000 0.000 0.000 3/9720 460.0 0.113 0.113 0.162 -0.000 0.000 0.000 3/9720 470.0 0.110 0.110 0.159 -0.000 0.000 0.000 3/9720 480.0 0.108 0.108 0.156 -0.000 0.000 0.000 3/9720 490.0 0.106 0.106 0.153 -0.000 0.000 0.000 3/9720 500.0 0.104 0.104 0.150 -0.000 0.000 0.000 3/9720 510.0 0.102 0.102 0.147 -0.000 0.000 0.000 3/9720 520.0 0.100 0.100 0.144 -0.000 0.000 0.000 3/9720 530.0 0.098 0.098 0.141 -0.000 0.000 0.000 3/9720 540.0 0.096 0.096 0.139 -0.000 0.000 0.000 3/9720 550.0 0.094 0.094 0.136 -0.000 0.000 0.000 3/9720 560.0 0.093 0.093 0.134 -0.000 0.000 0.000 3/9720 570.0 0.091 0.091 0.131 -0.000 0.000 0.000 3/9720 580.0 0.089 0.089 0.129 -0.000 0.000 0.000 3/9720 590.0 0.088 0.088 0.127 -0.000 0.000 0.000 3/9720 600.0 0.086 0.086 0.125 -0.000 0.000 0.000 3/9720 610.0 0.085 0.085 0.123 -0.000 0.000 0.000 3/9720 620.0 0.084 0.084 0.121 -0.000 0.000 0.000 3/9720 630.0 0.082 0.082 0.119 -0.000 0.000 0.000 3/9720 640.0 0.081 0.081 0.117 -0.000 0.000 0.000 3/9720 650.0 0.080 0.080 0.115 -0.000 0.000 0.000 3/9720 660.0 0.079 0.079 0.113 -0.000 0.000 0.000 3/9720 670.0 0.077 0.077 0.112 -0.000 0.000 0.000 3/9720 680.0 0.076 0.076 0.110 -0.000 0.000 0.000 3/9720 690.0 0.075 0.075 0.108 -0.000 0.000 0.000 3/9720 700.0 0.074 0.074 0.107 -0.000 0.000 0.000 3/9720 710.0 0.073 0.073 0.105 -0.000 0.000 0.000 3/9720 720.0 0.072 0.072 0.104 -0.000 0.000 0.000 3/9720 730.0 0.071 0.071 0.103 -0.000 0.000 0.000 3/9720 740.0 0.070 0.070 0.101 -0.000 0.000 0.000 3/9720 750.0 0.069 0.069 0.100 -0.000 0.000 0.000 3/9720 760.0 0.068 0.068 0.098 -0.000 0.000 0.000 3/9720 770.0 0.067 0.067 0.097 -0.000 0.000 0.000 3/9720 780.0 0.066 0.066 0.096 -0.000 0.000 0.000 3/9720 790.0 0.066 0.066 0.095 -0.000 0.000 0.000 3/9720 800.0 0.065 0.065 0.094 -0.000 0.000 0.000 3/9720 810.0 0.064 0.064 0.092 -0.000 0.000 0.000 3/9720 820.0 0.063 0.063 0.091 -0.000 0.000 0.000 3/9720 830.0 0.062 0.062 0.090 -0.000 0.000 0.000 3/9720 840.0 0.062 0.062 0.089 -0.000 0.000 0.000 3/9720 850.0 0.061 0.061 0.088 -0.000 0.000 0.000 3/9720 860.0 0.060 0.060 0.087 -0.000 0.000 0.000 3/9720 870.0 0.060 0.060 0.086 -0.000 0.000 0.000 3/9720 880.0 0.059 0.059 0.085 -0.000 0.000 0.000 3/9720 890.0 0.058 0.058 0.084 -0.000 0.000 0.000 3/9720 900.0 0.058 0.058 0.083 -0.000 0.000 0.000 3/9720 910.0 0.057 0.057 0.082 -0.000 0.000 0.000 3/9720 920.0 0.056 0.056 0.081 -0.000 0.000 0.000 3/9720 930.0 0.056 0.056 0.081 -0.000 0.000 0.000 3/9720 940.0 0.055 0.055 0.080 -0.000 0.000 0.000 3/9720 950.0 0.055 0.055 0.079 -0.000 0.000 0.000 3/9720 960.0 0.054 0.054 0.078 -0.000 0.000 0.000 3/9720 970.0 0.053 0.053 0.077 -0.000 0.000 0.000 3/9720 980.0 0.053 0.053 0.076 -0.000 0.000 0.000 3/9720 990.0 0.052 0.052 0.076 -0.000 0.000 0.000 3/9720 1000.0 0.052 0.052 0.075 -0.000 0.000 0.000 3/9720 Thermal conductivity related properties were written into "kappa-m6610.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 18:05:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|