----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:14:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [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 7.601431379911578 0.000000000000000 0.000000000000000 b -3.800715689955789 6.583032680127626 0.000000000000000 c 0.000000000000000 0.000000000000000 4.453925770000000 Atomic positions (fractional): *1 Na 0.00000000000000 0.75784105984178 0.00000000000000 22.990 2 Na 0.75784105984178 0.00000000000000 0.00000000000000 22.990 3 Na 0.24215894015822 0.24215894015822 0.00000000000000 22.990 *4 P 0.33333333333333 0.66666666666667 0.00000000000000 30.974 *5 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 6 P 0.66666666666667 0.33333333333333 0.00000000000000 30.974 *7 Sr 0.58539541572776 0.58539541572776 0.50000000000000 87.620 8 Sr 0.00000000000000 0.41460458427224 0.50000000000000 87.620 9 Sr 0.41460458427224 0.00000000000000 0.50000000000000 87.620 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.601431379911578 0.000000000000000 0.000000000000000 b -3.800715689955789 6.583032680127626 0.000000000000000 c 0.000000000000000 0.000000000000000 4.453925770000000 Atomic positions (fractional): *1 Na 0.00000000000000 0.75784105984178 0.00000000000000 22.990 > 1 2 Na 0.75784105984178 0.00000000000000 0.00000000000000 22.990 > 2 3 Na 0.24215894015822 0.24215894015822 0.00000000000000 22.990 > 3 *4 P 0.33333333333333 0.66666666666667 0.00000000000000 30.974 > 4 *5 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 > 5 6 P 0.66666666666667 0.33333333333333 0.00000000000000 30.974 > 6 *7 Sr 0.58539541572776 0.58539541572776 0.50000000000000 87.620 > 7 8 Sr 0.00000000000000 0.41460458427224 0.50000000000000 87.620 > 8 9 Sr 0.41460458427224 0.00000000000000 0.50000000000000 87.620 > 9 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.202862759823155 0.000000000000000 0.000000000000000 b -7.601431379911578 13.166065360255253 0.000000000000000 c 0.000000000000000 0.000000000000000 17.815703079999999 Atomic positions (fractional): *1 Na 0.00000000000000 0.37892052992089 0.00000000000000 22.990 > 1 2 Na 0.50000000000000 0.37892052992089 0.00000000000000 22.990 > 1 3 Na 0.00000000000000 0.87892052992089 0.00000000000000 22.990 > 1 4 Na 0.50000000000000 0.87892052992089 0.00000000000000 22.990 > 1 5 Na 0.00000000000000 0.37892052992089 0.25000000000000 22.990 > 1 6 Na 0.50000000000000 0.37892052992089 0.25000000000000 22.990 > 1 7 Na 0.00000000000000 0.87892052992089 0.25000000000000 22.990 > 1 8 Na 0.50000000000000 0.87892052992089 0.25000000000000 22.990 > 1 9 Na 0.00000000000000 0.37892052992089 0.50000000000000 22.990 > 1 10 Na 0.50000000000000 0.37892052992089 0.50000000000000 22.990 > 1 11 Na 0.00000000000000 0.87892052992089 0.50000000000000 22.990 > 1 12 Na 0.50000000000000 0.87892052992089 0.50000000000000 22.990 > 1 13 Na 0.00000000000000 0.37892052992089 0.75000000000000 22.990 > 1 14 Na 0.50000000000000 0.37892052992089 0.75000000000000 22.990 > 1 15 Na 0.00000000000000 0.87892052992089 0.75000000000000 22.990 > 1 16 Na 0.50000000000000 0.87892052992089 0.75000000000000 22.990 > 1 17 Na 0.37892052992089 0.00000000000000 0.00000000000000 22.990 > 2 18 Na 0.87892052992089 0.00000000000000 0.00000000000000 22.990 > 2 19 Na 0.37892052992089 0.50000000000000 0.00000000000000 22.990 > 2 20 Na 0.87892052992089 0.50000000000000 0.00000000000000 22.990 > 2 21 Na 0.37892052992089 0.00000000000000 0.25000000000000 22.990 > 2 22 Na 0.87892052992089 0.00000000000000 0.25000000000000 22.990 > 2 23 Na 0.37892052992089 0.50000000000000 0.25000000000000 22.990 > 2 24 Na 0.87892052992089 0.50000000000000 0.25000000000000 22.990 > 2 25 Na 0.37892052992089 0.00000000000000 0.50000000000000 22.990 > 2 26 Na 0.87892052992089 0.00000000000000 0.50000000000000 22.990 > 2 27 Na 0.37892052992089 0.50000000000000 0.50000000000000 22.990 > 2 28 Na 0.87892052992089 0.50000000000000 0.50000000000000 22.990 > 2 29 Na 0.37892052992089 0.00000000000000 0.75000000000000 22.990 > 2 30 Na 0.87892052992089 0.00000000000000 0.75000000000000 22.990 > 2 31 Na 0.37892052992089 0.50000000000000 0.75000000000000 22.990 > 2 32 Na 0.87892052992089 0.50000000000000 0.75000000000000 22.990 > 2 33 Na 0.12107947007911 0.12107947007911 0.00000000000000 22.990 > 3 34 Na 0.62107947007911 0.12107947007911 0.00000000000000 22.990 > 3 35 Na 0.12107947007911 0.62107947007911 0.00000000000000 22.990 > 3 36 Na 0.62107947007911 0.62107947007911 0.00000000000000 22.990 > 3 37 Na 0.12107947007911 0.12107947007911 0.25000000000000 22.990 > 3 38 Na 0.62107947007911 0.12107947007911 0.25000000000000 22.990 > 3 39 Na 0.12107947007911 0.62107947007911 0.25000000000000 22.990 > 3 40 Na 0.62107947007911 0.62107947007911 0.25000000000000 22.990 > 3 41 Na 0.12107947007911 0.12107947007911 0.50000000000000 22.990 > 3 42 Na 0.62107947007911 0.12107947007911 0.50000000000000 22.990 > 3 43 Na 0.12107947007911 0.62107947007911 0.50000000000000 22.990 > 3 44 Na 0.62107947007911 0.62107947007911 0.50000000000000 22.990 > 3 45 Na 0.12107947007911 0.12107947007911 0.75000000000000 22.990 > 3 46 Na 0.62107947007911 0.12107947007911 0.75000000000000 22.990 > 3 47 Na 0.12107947007911 0.62107947007911 0.75000000000000 22.990 > 3 48 Na 0.62107947007911 0.62107947007911 0.75000000000000 22.990 > 3 *49 P 0.16666666666667 0.33333333333333 0.00000000000000 30.974 > 4 50 P 0.66666666666667 0.33333333333333 0.00000000000000 30.974 > 4 51 P 0.16666666666667 0.83333333333333 0.00000000000000 30.974 > 4 52 P 0.66666666666667 0.83333333333333 0.00000000000000 30.974 > 4 53 P 0.16666666666667 0.33333333333333 0.25000000000000 30.974 > 4 54 P 0.66666666666667 0.33333333333333 0.25000000000000 30.974 > 4 55 P 0.16666666666667 0.83333333333333 0.25000000000000 30.974 > 4 56 P 0.66666666666667 0.83333333333333 0.25000000000000 30.974 > 4 57 P 0.16666666666667 0.33333333333333 0.50000000000000 30.974 > 4 58 P 0.66666666666667 0.33333333333333 0.50000000000000 30.974 > 4 59 P 0.16666666666667 0.83333333333333 0.50000000000000 30.974 > 4 60 P 0.66666666666667 0.83333333333333 0.50000000000000 30.974 > 4 61 P 0.16666666666667 0.33333333333333 0.75000000000000 30.974 > 4 62 P 0.66666666666667 0.33333333333333 0.75000000000000 30.974 > 4 63 P 0.16666666666667 0.83333333333333 0.75000000000000 30.974 > 4 64 P 0.66666666666667 0.83333333333333 0.75000000000000 30.974 > 4 *65 P 0.00000000000000 0.00000000000000 0.12500000000000 30.974 > 5 66 P 0.50000000000000 0.00000000000000 0.12500000000000 30.974 > 5 67 P 0.00000000000000 0.50000000000000 0.12500000000000 30.974 > 5 68 P 0.50000000000000 0.50000000000000 0.12500000000000 30.974 > 5 69 P 0.00000000000000 0.00000000000000 0.37500000000000 30.974 > 5 70 P 0.50000000000000 0.00000000000000 0.37500000000000 30.974 > 5 71 P 0.00000000000000 0.50000000000000 0.37500000000000 30.974 > 5 72 P 0.50000000000000 0.50000000000000 0.37500000000000 30.974 > 5 73 P 0.00000000000000 0.00000000000000 0.62500000000000 30.974 > 5 74 P 0.50000000000000 0.00000000000000 0.62500000000000 30.974 > 5 75 P 0.00000000000000 0.50000000000000 0.62500000000000 30.974 > 5 76 P 0.50000000000000 0.50000000000000 0.62500000000000 30.974 > 5 77 P 0.00000000000000 0.00000000000000 0.87500000000000 30.974 > 5 78 P 0.50000000000000 0.00000000000000 0.87500000000000 30.974 > 5 79 P 0.00000000000000 0.50000000000000 0.87500000000000 30.974 > 5 80 P 0.50000000000000 0.50000000000000 0.87500000000000 30.974 > 5 81 P 0.33333333333333 0.16666666666667 0.00000000000000 30.974 > 6 82 P 0.83333333333333 0.16666666666667 0.00000000000000 30.974 > 6 83 P 0.33333333333333 0.66666666666667 0.00000000000000 30.974 > 6 84 P 0.83333333333333 0.66666666666667 0.00000000000000 30.974 > 6 85 P 0.33333333333333 0.16666666666667 0.25000000000000 30.974 > 6 86 P 0.83333333333333 0.16666666666667 0.25000000000000 30.974 > 6 87 P 0.33333333333333 0.66666666666667 0.25000000000000 30.974 > 6 88 P 0.83333333333333 0.66666666666667 0.25000000000000 30.974 > 6 89 P 0.33333333333333 0.16666666666667 0.50000000000000 30.974 > 6 90 P 0.83333333333333 0.16666666666667 0.50000000000000 30.974 > 6 91 P 0.33333333333333 0.66666666666667 0.50000000000000 30.974 > 6 92 P 0.83333333333333 0.66666666666667 0.50000000000000 30.974 > 6 93 P 0.33333333333333 0.16666666666667 0.75000000000000 30.974 > 6 94 P 0.83333333333333 0.16666666666667 0.75000000000000 30.974 > 6 95 P 0.33333333333333 0.66666666666667 0.75000000000000 30.974 > 6 96 P 0.83333333333333 0.66666666666667 0.75000000000000 30.974 > 6 *97 Sr 0.29269770786388 0.29269770786388 0.12500000000000 87.620 > 7 98 Sr 0.79269770786388 0.29269770786388 0.12500000000000 87.620 > 7 99 Sr 0.29269770786388 0.79269770786388 0.12500000000000 87.620 > 7 100 Sr 0.79269770786388 0.79269770786388 0.12500000000000 87.620 > 7 101 Sr 0.29269770786388 0.29269770786388 0.37500000000000 87.620 > 7 102 Sr 0.79269770786388 0.29269770786388 0.37500000000000 87.620 > 7 103 Sr 0.29269770786388 0.79269770786388 0.37500000000000 87.620 > 7 104 Sr 0.79269770786388 0.79269770786388 0.37500000000000 87.620 > 7 105 Sr 0.29269770786388 0.29269770786388 0.62500000000000 87.620 > 7 106 Sr 0.79269770786388 0.29269770786388 0.62500000000000 87.620 > 7 107 Sr 0.29269770786388 0.79269770786388 0.62500000000000 87.620 > 7 108 Sr 0.79269770786388 0.79269770786388 0.62500000000000 87.620 > 7 109 Sr 0.29269770786388 0.29269770786388 0.87500000000000 87.620 > 7 110 Sr 0.79269770786388 0.29269770786388 0.87500000000000 87.620 > 7 111 Sr 0.29269770786388 0.79269770786388 0.87500000000000 87.620 > 7 112 Sr 0.79269770786388 0.79269770786388 0.87500000000000 87.620 > 7 113 Sr 0.00000000000000 0.20730229213612 0.12500000000000 87.620 > 8 114 Sr 0.50000000000000 0.20730229213612 0.12500000000000 87.620 > 8 115 Sr 0.00000000000000 0.70730229213612 0.12500000000000 87.620 > 8 116 Sr 0.50000000000000 0.70730229213612 0.12500000000000 87.620 > 8 117 Sr 0.00000000000000 0.20730229213612 0.37500000000000 87.620 > 8 118 Sr 0.50000000000000 0.20730229213612 0.37500000000000 87.620 > 8 119 Sr 0.00000000000000 0.70730229213612 0.37500000000000 87.620 > 8 120 Sr 0.50000000000000 0.70730229213612 0.37500000000000 87.620 > 8 121 Sr 0.00000000000000 0.20730229213612 0.62500000000000 87.620 > 8 122 Sr 0.50000000000000 0.20730229213612 0.62500000000000 87.620 > 8 123 Sr 0.00000000000000 0.70730229213612 0.62500000000000 87.620 > 8 124 Sr 0.50000000000000 0.70730229213612 0.62500000000000 87.620 > 8 125 Sr 0.00000000000000 0.20730229213612 0.87500000000000 87.620 > 8 126 Sr 0.50000000000000 0.20730229213612 0.87500000000000 87.620 > 8 127 Sr 0.00000000000000 0.70730229213612 0.87500000000000 87.620 > 8 128 Sr 0.50000000000000 0.70730229213612 0.87500000000000 87.620 > 8 129 Sr 0.20730229213612 0.00000000000000 0.12500000000000 87.620 > 9 130 Sr 0.70730229213612 0.00000000000000 0.12500000000000 87.620 > 9 131 Sr 0.20730229213612 0.50000000000000 0.12500000000000 87.620 > 9 132 Sr 0.70730229213612 0.50000000000000 0.12500000000000 87.620 > 9 133 Sr 0.20730229213612 0.00000000000000 0.37500000000000 87.620 > 9 134 Sr 0.70730229213612 0.00000000000000 0.37500000000000 87.620 > 9 135 Sr 0.20730229213612 0.50000000000000 0.37500000000000 87.620 > 9 136 Sr 0.70730229213612 0.50000000000000 0.37500000000000 87.620 > 9 137 Sr 0.20730229213612 0.00000000000000 0.62500000000000 87.620 > 9 138 Sr 0.70730229213612 0.00000000000000 0.62500000000000 87.620 > 9 139 Sr 0.20730229213612 0.50000000000000 0.62500000000000 87.620 > 9 140 Sr 0.70730229213612 0.50000000000000 0.62500000000000 87.620 > 9 141 Sr 0.20730229213612 0.00000000000000 0.87500000000000 87.620 > 9 142 Sr 0.70730229213612 0.00000000000000 0.87500000000000 87.620 > 9 143 Sr 0.20730229213612 0.50000000000000 0.87500000000000 87.620 > 9 144 Sr 0.70730229213612 0.50000000000000 0.87500000000000 87.620 > 9 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.4231981 -0.0000000 0.0000000 0.0000000 8.4231981 0.0000000 0.0000000 0.0000000 10.4437221 -------------------------- Born effective charges -------------------------- 1 Na 0.9823095 -0.0480721 0.0000000 -0.0480721 1.0378183 0.0000000 0.0000000 0.0000000 0.9362917 2 Na 1.0655727 -0.0000000 0.0000000 -0.0000000 0.9545551 0.0000000 0.0000000 0.0000000 0.9362917 3 Na 0.9823095 0.0480721 0.0000000 0.0480721 1.0378183 0.0000000 0.0000000 0.0000000 0.9362917 4 P -3.0424050 -0.1332145 0.0000000 0.1332144 -3.0424050 0.0000000 0.0000000 0.0000000 -4.2483020 5 P -3.3860173 0.0000000 0.0000000 -0.0000000 -3.3860173 0.0000000 0.0000000 0.0000000 -2.5194430 6 P -3.0424050 0.1332145 0.0000000 -0.1332144 -3.0424050 0.0000000 0.0000000 0.0000000 -4.2483020 7 Sr 2.2149758 -0.1179479 0.0000000 -0.1179479 2.0787813 0.0000000 0.0000000 0.0000000 2.7357240 8 Sr 2.2149758 0.1179479 0.0000000 0.1179479 2.0787813 0.0000000 0.0000000 0.0000000 2.7357240 9 Sr 2.0106841 -0.0000000 0.0000000 -0.0000000 2.2830731 0.0000000 0.0000000 0.0000000 2.7357240 ---------------------------------------------------------------------------- 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: 321 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): 0.019 Solver_block: 100 / 160 - Time: 0.549 Solver_block: 160 / 160 - Time: 0.379 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.952 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 6426/6426 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 582 Number of blocks in projector: 321 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 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 00:14:13]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:14:14]------------------------- 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 7.601431379911578 0.000000000000000 0.000000000000000 b -3.800715689955789 6.583032680127626 0.000000000000000 c 0.000000000000000 0.000000000000000 4.453925770000000 Atomic positions (fractional): 1 Na 0.00000000000000 0.75784105984178 0.00000000000000 22.990 2 Na 0.75784105984178 0.00000000000000 0.00000000000000 22.990 3 Na 0.24215894015822 0.24215894015822 0.00000000000000 22.990 4 P 0.33333333333333 0.66666666666667 0.00000000000000 30.974 5 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 6 P 0.66666666666667 0.33333333333333 0.00000000000000 30.974 7 Sr 0.58539541572776 0.58539541572776 0.50000000000000 87.620 8 Sr 0.00000000000000 0.41460458427224 0.50000000000000 87.620 9 Sr 0.41460458427224 0.00000000000000 0.50000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.202862759823155 0.000000000000000 0.000000000000000 b -7.601431379911578 13.166065360255253 0.000000000000000 c 0.000000000000000 0.000000000000000 17.815703079999999 Atomic positions (fractional): 1 Na 0.00000000000000 0.37892052992089 0.00000000000000 22.990 > 1 2 Na 0.50000000000000 0.37892052992089 0.00000000000000 22.990 > 1 3 Na 0.00000000000000 0.87892052992089 0.00000000000000 22.990 > 1 4 Na 0.50000000000000 0.87892052992089 0.00000000000000 22.990 > 1 5 Na 0.00000000000000 0.37892052992089 0.25000000000000 22.990 > 1 6 Na 0.50000000000000 0.37892052992089 0.25000000000000 22.990 > 1 7 Na 0.00000000000000 0.87892052992089 0.25000000000000 22.990 > 1 8 Na 0.50000000000000 0.87892052992089 0.25000000000000 22.990 > 1 9 Na 0.00000000000000 0.37892052992089 0.50000000000000 22.990 > 1 10 Na 0.50000000000000 0.37892052992089 0.50000000000000 22.990 > 1 11 Na 0.00000000000000 0.87892052992089 0.50000000000000 22.990 > 1 12 Na 0.50000000000000 0.87892052992089 0.50000000000000 22.990 > 1 13 Na 0.00000000000000 0.37892052992089 0.75000000000000 22.990 > 1 14 Na 0.50000000000000 0.37892052992089 0.75000000000000 22.990 > 1 15 Na 0.00000000000000 0.87892052992089 0.75000000000000 22.990 > 1 16 Na 0.50000000000000 0.87892052992089 0.75000000000000 22.990 > 1 17 Na 0.37892052992089 0.00000000000000 0.00000000000000 22.990 > 17 18 Na 0.87892052992089 0.00000000000000 0.00000000000000 22.990 > 17 19 Na 0.37892052992089 0.50000000000000 0.00000000000000 22.990 > 17 20 Na 0.87892052992089 0.50000000000000 0.00000000000000 22.990 > 17 21 Na 0.37892052992089 0.00000000000000 0.25000000000000 22.990 > 17 22 Na 0.87892052992089 0.00000000000000 0.25000000000000 22.990 > 17 23 Na 0.37892052992089 0.50000000000000 0.25000000000000 22.990 > 17 24 Na 0.87892052992089 0.50000000000000 0.25000000000000 22.990 > 17 25 Na 0.37892052992089 0.00000000000000 0.50000000000000 22.990 > 17 26 Na 0.87892052992089 0.00000000000000 0.50000000000000 22.990 > 17 27 Na 0.37892052992089 0.50000000000000 0.50000000000000 22.990 > 17 28 Na 0.87892052992089 0.50000000000000 0.50000000000000 22.990 > 17 29 Na 0.37892052992089 0.00000000000000 0.75000000000000 22.990 > 17 30 Na 0.87892052992089 0.00000000000000 0.75000000000000 22.990 > 17 31 Na 0.37892052992089 0.50000000000000 0.75000000000000 22.990 > 17 32 Na 0.87892052992089 0.50000000000000 0.75000000000000 22.990 > 17 33 Na 0.12107947007911 0.12107947007911 0.00000000000000 22.990 > 33 34 Na 0.62107947007911 0.12107947007911 0.00000000000000 22.990 > 33 35 Na 0.12107947007911 0.62107947007911 0.00000000000000 22.990 > 33 36 Na 0.62107947007911 0.62107947007911 0.00000000000000 22.990 > 33 37 Na 0.12107947007911 0.12107947007911 0.25000000000000 22.990 > 33 38 Na 0.62107947007911 0.12107947007911 0.25000000000000 22.990 > 33 39 Na 0.12107947007911 0.62107947007911 0.25000000000000 22.990 > 33 40 Na 0.62107947007911 0.62107947007911 0.25000000000000 22.990 > 33 41 Na 0.12107947007911 0.12107947007911 0.50000000000000 22.990 > 33 42 Na 0.62107947007911 0.12107947007911 0.50000000000000 22.990 > 33 43 Na 0.12107947007911 0.62107947007911 0.50000000000000 22.990 > 33 44 Na 0.62107947007911 0.62107947007911 0.50000000000000 22.990 > 33 45 Na 0.12107947007911 0.12107947007911 0.75000000000000 22.990 > 33 46 Na 0.62107947007911 0.12107947007911 0.75000000000000 22.990 > 33 47 Na 0.12107947007911 0.62107947007911 0.75000000000000 22.990 > 33 48 Na 0.62107947007911 0.62107947007911 0.75000000000000 22.990 > 33 49 P 0.16666666666667 0.33333333333333 0.00000000000000 30.974 > 49 50 P 0.66666666666667 0.33333333333333 0.00000000000000 30.974 > 49 51 P 0.16666666666667 0.83333333333333 0.00000000000000 30.974 > 49 52 P 0.66666666666667 0.83333333333333 0.00000000000000 30.974 > 49 53 P 0.16666666666667 0.33333333333333 0.25000000000000 30.974 > 49 54 P 0.66666666666667 0.33333333333333 0.25000000000000 30.974 > 49 55 P 0.16666666666667 0.83333333333333 0.25000000000000 30.974 > 49 56 P 0.66666666666667 0.83333333333333 0.25000000000000 30.974 > 49 57 P 0.16666666666667 0.33333333333333 0.50000000000000 30.974 > 49 58 P 0.66666666666667 0.33333333333333 0.50000000000000 30.974 > 49 59 P 0.16666666666667 0.83333333333333 0.50000000000000 30.974 > 49 60 P 0.66666666666667 0.83333333333333 0.50000000000000 30.974 > 49 61 P 0.16666666666667 0.33333333333333 0.75000000000000 30.974 > 49 62 P 0.66666666666667 0.33333333333333 0.75000000000000 30.974 > 49 63 P 0.16666666666667 0.83333333333333 0.75000000000000 30.974 > 49 64 P 0.66666666666667 0.83333333333333 0.75000000000000 30.974 > 49 65 P 0.00000000000000 0.00000000000000 0.12500000000000 30.974 > 65 66 P 0.50000000000000 0.00000000000000 0.12500000000000 30.974 > 65 67 P 0.00000000000000 0.50000000000000 0.12500000000000 30.974 > 65 68 P 0.50000000000000 0.50000000000000 0.12500000000000 30.974 > 65 69 P 0.00000000000000 0.00000000000000 0.37500000000000 30.974 > 65 70 P 0.50000000000000 0.00000000000000 0.37500000000000 30.974 > 65 71 P 0.00000000000000 0.50000000000000 0.37500000000000 30.974 > 65 72 P 0.50000000000000 0.50000000000000 0.37500000000000 30.974 > 65 73 P 0.00000000000000 0.00000000000000 0.62500000000000 30.974 > 65 74 P 0.50000000000000 0.00000000000000 0.62500000000000 30.974 > 65 75 P 0.00000000000000 0.50000000000000 0.62500000000000 30.974 > 65 76 P 0.50000000000000 0.50000000000000 0.62500000000000 30.974 > 65 77 P 0.00000000000000 0.00000000000000 0.87500000000000 30.974 > 65 78 P 0.50000000000000 0.00000000000000 0.87500000000000 30.974 > 65 79 P 0.00000000000000 0.50000000000000 0.87500000000000 30.974 > 65 80 P 0.50000000000000 0.50000000000000 0.87500000000000 30.974 > 65 81 P 0.33333333333333 0.16666666666667 0.00000000000000 30.974 > 81 82 P 0.83333333333333 0.16666666666667 0.00000000000000 30.974 > 81 83 P 0.33333333333333 0.66666666666667 0.00000000000000 30.974 > 81 84 P 0.83333333333333 0.66666666666667 0.00000000000000 30.974 > 81 85 P 0.33333333333333 0.16666666666667 0.25000000000000 30.974 > 81 86 P 0.83333333333333 0.16666666666667 0.25000000000000 30.974 > 81 87 P 0.33333333333333 0.66666666666667 0.25000000000000 30.974 > 81 88 P 0.83333333333333 0.66666666666667 0.25000000000000 30.974 > 81 89 P 0.33333333333333 0.16666666666667 0.50000000000000 30.974 > 81 90 P 0.83333333333333 0.16666666666667 0.50000000000000 30.974 > 81 91 P 0.33333333333333 0.66666666666667 0.50000000000000 30.974 > 81 92 P 0.83333333333333 0.66666666666667 0.50000000000000 30.974 > 81 93 P 0.33333333333333 0.16666666666667 0.75000000000000 30.974 > 81 94 P 0.83333333333333 0.16666666666667 0.75000000000000 30.974 > 81 95 P 0.33333333333333 0.66666666666667 0.75000000000000 30.974 > 81 96 P 0.83333333333333 0.66666666666667 0.75000000000000 30.974 > 81 97 Sr 0.29269770786388 0.29269770786388 0.12500000000000 87.620 > 97 98 Sr 0.79269770786388 0.29269770786388 0.12500000000000 87.620 > 97 99 Sr 0.29269770786388 0.79269770786388 0.12500000000000 87.620 > 97 100 Sr 0.79269770786388 0.79269770786388 0.12500000000000 87.620 > 97 101 Sr 0.29269770786388 0.29269770786388 0.37500000000000 87.620 > 97 102 Sr 0.79269770786388 0.29269770786388 0.37500000000000 87.620 > 97 103 Sr 0.29269770786388 0.79269770786388 0.37500000000000 87.620 > 97 104 Sr 0.79269770786388 0.79269770786388 0.37500000000000 87.620 > 97 105 Sr 0.29269770786388 0.29269770786388 0.62500000000000 87.620 > 97 106 Sr 0.79269770786388 0.29269770786388 0.62500000000000 87.620 > 97 107 Sr 0.29269770786388 0.79269770786388 0.62500000000000 87.620 > 97 108 Sr 0.79269770786388 0.79269770786388 0.62500000000000 87.620 > 97 109 Sr 0.29269770786388 0.29269770786388 0.87500000000000 87.620 > 97 110 Sr 0.79269770786388 0.29269770786388 0.87500000000000 87.620 > 97 111 Sr 0.29269770786388 0.79269770786388 0.87500000000000 87.620 > 97 112 Sr 0.79269770786388 0.79269770786388 0.87500000000000 87.620 > 97 113 Sr 0.00000000000000 0.20730229213612 0.12500000000000 87.620 > 113 114 Sr 0.50000000000000 0.20730229213612 0.12500000000000 87.620 > 113 115 Sr 0.00000000000000 0.70730229213612 0.12500000000000 87.620 > 113 116 Sr 0.50000000000000 0.70730229213612 0.12500000000000 87.620 > 113 117 Sr 0.00000000000000 0.20730229213612 0.37500000000000 87.620 > 113 118 Sr 0.50000000000000 0.20730229213612 0.37500000000000 87.620 > 113 119 Sr 0.00000000000000 0.70730229213612 0.37500000000000 87.620 > 113 120 Sr 0.50000000000000 0.70730229213612 0.37500000000000 87.620 > 113 121 Sr 0.00000000000000 0.20730229213612 0.62500000000000 87.620 > 113 122 Sr 0.50000000000000 0.20730229213612 0.62500000000000 87.620 > 113 123 Sr 0.00000000000000 0.70730229213612 0.62500000000000 87.620 > 113 124 Sr 0.50000000000000 0.70730229213612 0.62500000000000 87.620 > 113 125 Sr 0.00000000000000 0.20730229213612 0.87500000000000 87.620 > 113 126 Sr 0.50000000000000 0.20730229213612 0.87500000000000 87.620 > 113 127 Sr 0.00000000000000 0.70730229213612 0.87500000000000 87.620 > 113 128 Sr 0.50000000000000 0.70730229213612 0.87500000000000 87.620 > 113 129 Sr 0.20730229213612 0.00000000000000 0.12500000000000 87.620 > 129 130 Sr 0.70730229213612 0.00000000000000 0.12500000000000 87.620 > 129 131 Sr 0.20730229213612 0.50000000000000 0.12500000000000 87.620 > 129 132 Sr 0.70730229213612 0.50000000000000 0.12500000000000 87.620 > 129 133 Sr 0.20730229213612 0.00000000000000 0.37500000000000 87.620 > 129 134 Sr 0.70730229213612 0.00000000000000 0.37500000000000 87.620 > 129 135 Sr 0.20730229213612 0.50000000000000 0.37500000000000 87.620 > 129 136 Sr 0.70730229213612 0.50000000000000 0.37500000000000 87.620 > 129 137 Sr 0.20730229213612 0.00000000000000 0.62500000000000 87.620 > 129 138 Sr 0.70730229213612 0.00000000000000 0.62500000000000 87.620 > 129 139 Sr 0.20730229213612 0.50000000000000 0.62500000000000 87.620 > 129 140 Sr 0.70730229213612 0.50000000000000 0.62500000000000 87.620 > 129 141 Sr 0.20730229213612 0.00000000000000 0.87500000000000 87.620 > 129 142 Sr 0.70730229213612 0.00000000000000 0.87500000000000 87.620 > 129 143 Sr 0.20730229213612 0.50000000000000 0.87500000000000 87.620 > 129 144 Sr 0.70730229213612 0.50000000000000 0.87500000000000 87.620 > 129 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.4231981 -0.0000000 0.0000000 0.0000000 8.4231981 0.0000000 0.0000000 0.0000000 10.4437221 -------------------------- Born effective charges -------------------------- 1 Na 0.9823095 -0.0480721 0.0000000 -0.0480721 1.0378183 0.0000000 0.0000000 0.0000000 0.9362917 2 Na 1.0655727 -0.0000000 0.0000000 -0.0000000 0.9545551 0.0000000 0.0000000 0.0000000 0.9362917 3 Na 0.9823095 0.0480721 0.0000000 0.0480721 1.0378183 0.0000000 0.0000000 0.0000000 0.9362917 4 P -3.0424050 -0.1332145 0.0000000 0.1332144 -3.0424050 0.0000000 0.0000000 0.0000000 -4.2483020 5 P -3.3860173 0.0000000 0.0000000 -0.0000000 -3.3860173 0.0000000 0.0000000 0.0000000 -2.5194430 6 P -3.0424050 0.1332145 0.0000000 -0.1332144 -3.0424050 0.0000000 0.0000000 0.0000000 -4.2483020 7 Sr 2.2149758 -0.1179479 0.0000000 -0.1179479 2.0787813 0.0000000 0.0000000 0.0000000 2.7357240 8 Sr 2.2149758 0.1179479 0.0000000 0.1179479 2.0787813 0.0000000 0.0000000 0.0000000 2.7357240 9 Sr 2.0106841 -0.0000000 0.0000000 -0.0000000 2.2830731 0.0000000 0.0000000 0.0000000 2.7357240 ---------------------------------------------------------------------------- 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[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000040 (xxx) -0.00000040 (xxx) -0.00000040 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000014 (xy) -0.00000014 (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 00:14:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:14:24]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-62m (189) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.601431379911578 0.000000000000000 0.000000000000000 b -3.800715689955789 6.583032680127626 0.000000000000000 c 0.000000000000000 0.000000000000000 4.453925770000000 Atomic positions (fractional): 1 Na 0.00000000000000 0.75784105984178 0.00000000000000 22.990 2 Na 0.75784105984178 0.00000000000000 0.00000000000000 22.990 3 Na 0.24215894015822 0.24215894015822 0.00000000000000 22.990 4 P 0.33333333333333 0.66666666666667 0.00000000000000 30.974 5 P 0.00000000000000 0.00000000000000 0.50000000000000 30.974 6 P 0.66666666666667 0.33333333333333 0.00000000000000 30.974 7 Sr 0.58539541572776 0.58539541572776 0.50000000000000 87.620 8 Sr 0.00000000000000 0.41460458427224 0.50000000000000 87.620 9 Sr 0.41460458427224 0.00000000000000 0.50000000000000 87.620 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.202862759823155 0.000000000000000 0.000000000000000 b -7.601431379911578 13.166065360255253 0.000000000000000 c 0.000000000000000 0.000000000000000 17.815703079999999 Atomic positions (fractional): 1 Na 0.00000000000000 0.37892052992089 0.00000000000000 22.990 > 1 2 Na 0.50000000000000 0.37892052992089 0.00000000000000 22.990 > 1 3 Na 0.00000000000000 0.87892052992089 0.00000000000000 22.990 > 1 4 Na 0.50000000000000 0.87892052992089 0.00000000000000 22.990 > 1 5 Na 0.00000000000000 0.37892052992089 0.25000000000000 22.990 > 1 6 Na 0.50000000000000 0.37892052992089 0.25000000000000 22.990 > 1 7 Na 0.00000000000000 0.87892052992089 0.25000000000000 22.990 > 1 8 Na 0.50000000000000 0.87892052992089 0.25000000000000 22.990 > 1 9 Na 0.00000000000000 0.37892052992089 0.50000000000000 22.990 > 1 10 Na 0.50000000000000 0.37892052992089 0.50000000000000 22.990 > 1 11 Na 0.00000000000000 0.87892052992089 0.50000000000000 22.990 > 1 12 Na 0.50000000000000 0.87892052992089 0.50000000000000 22.990 > 1 13 Na 0.00000000000000 0.37892052992089 0.75000000000000 22.990 > 1 14 Na 0.50000000000000 0.37892052992089 0.75000000000000 22.990 > 1 15 Na 0.00000000000000 0.87892052992089 0.75000000000000 22.990 > 1 16 Na 0.50000000000000 0.87892052992089 0.75000000000000 22.990 > 1 17 Na 0.37892052992089 0.00000000000000 0.00000000000000 22.990 > 17 18 Na 0.87892052992089 0.00000000000000 0.00000000000000 22.990 > 17 19 Na 0.37892052992089 0.50000000000000 0.00000000000000 22.990 > 17 20 Na 0.87892052992089 0.50000000000000 0.00000000000000 22.990 > 17 21 Na 0.37892052992089 0.00000000000000 0.25000000000000 22.990 > 17 22 Na 0.87892052992089 0.00000000000000 0.25000000000000 22.990 > 17 23 Na 0.37892052992089 0.50000000000000 0.25000000000000 22.990 > 17 24 Na 0.87892052992089 0.50000000000000 0.25000000000000 22.990 > 17 25 Na 0.37892052992089 0.00000000000000 0.50000000000000 22.990 > 17 26 Na 0.87892052992089 0.00000000000000 0.50000000000000 22.990 > 17 27 Na 0.37892052992089 0.50000000000000 0.50000000000000 22.990 > 17 28 Na 0.87892052992089 0.50000000000000 0.50000000000000 22.990 > 17 29 Na 0.37892052992089 0.00000000000000 0.75000000000000 22.990 > 17 30 Na 0.87892052992089 0.00000000000000 0.75000000000000 22.990 > 17 31 Na 0.37892052992089 0.50000000000000 0.75000000000000 22.990 > 17 32 Na 0.87892052992089 0.50000000000000 0.75000000000000 22.990 > 17 33 Na 0.12107947007911 0.12107947007911 0.00000000000000 22.990 > 33 34 Na 0.62107947007911 0.12107947007911 0.00000000000000 22.990 > 33 35 Na 0.12107947007911 0.62107947007911 0.00000000000000 22.990 > 33 36 Na 0.62107947007911 0.62107947007911 0.00000000000000 22.990 > 33 37 Na 0.12107947007911 0.12107947007911 0.25000000000000 22.990 > 33 38 Na 0.62107947007911 0.12107947007911 0.25000000000000 22.990 > 33 39 Na 0.12107947007911 0.62107947007911 0.25000000000000 22.990 > 33 40 Na 0.62107947007911 0.62107947007911 0.25000000000000 22.990 > 33 41 Na 0.12107947007911 0.12107947007911 0.50000000000000 22.990 > 33 42 Na 0.62107947007911 0.12107947007911 0.50000000000000 22.990 > 33 43 Na 0.12107947007911 0.62107947007911 0.50000000000000 22.990 > 33 44 Na 0.62107947007911 0.62107947007911 0.50000000000000 22.990 > 33 45 Na 0.12107947007911 0.12107947007911 0.75000000000000 22.990 > 33 46 Na 0.62107947007911 0.12107947007911 0.75000000000000 22.990 > 33 47 Na 0.12107947007911 0.62107947007911 0.75000000000000 22.990 > 33 48 Na 0.62107947007911 0.62107947007911 0.75000000000000 22.990 > 33 49 P 0.16666666666667 0.33333333333333 0.00000000000000 30.974 > 49 50 P 0.66666666666667 0.33333333333333 0.00000000000000 30.974 > 49 51 P 0.16666666666667 0.83333333333333 0.00000000000000 30.974 > 49 52 P 0.66666666666667 0.83333333333333 0.00000000000000 30.974 > 49 53 P 0.16666666666667 0.33333333333333 0.25000000000000 30.974 > 49 54 P 0.66666666666667 0.33333333333333 0.25000000000000 30.974 > 49 55 P 0.16666666666667 0.83333333333333 0.25000000000000 30.974 > 49 56 P 0.66666666666667 0.83333333333333 0.25000000000000 30.974 > 49 57 P 0.16666666666667 0.33333333333333 0.50000000000000 30.974 > 49 58 P 0.66666666666667 0.33333333333333 0.50000000000000 30.974 > 49 59 P 0.16666666666667 0.83333333333333 0.50000000000000 30.974 > 49 60 P 0.66666666666667 0.83333333333333 0.50000000000000 30.974 > 49 61 P 0.16666666666667 0.33333333333333 0.75000000000000 30.974 > 49 62 P 0.66666666666667 0.33333333333333 0.75000000000000 30.974 > 49 63 P 0.16666666666667 0.83333333333333 0.75000000000000 30.974 > 49 64 P 0.66666666666667 0.83333333333333 0.75000000000000 30.974 > 49 65 P 0.00000000000000 0.00000000000000 0.12500000000000 30.974 > 65 66 P 0.50000000000000 0.00000000000000 0.12500000000000 30.974 > 65 67 P 0.00000000000000 0.50000000000000 0.12500000000000 30.974 > 65 68 P 0.50000000000000 0.50000000000000 0.12500000000000 30.974 > 65 69 P 0.00000000000000 0.00000000000000 0.37500000000000 30.974 > 65 70 P 0.50000000000000 0.00000000000000 0.37500000000000 30.974 > 65 71 P 0.00000000000000 0.50000000000000 0.37500000000000 30.974 > 65 72 P 0.50000000000000 0.50000000000000 0.37500000000000 30.974 > 65 73 P 0.00000000000000 0.00000000000000 0.62500000000000 30.974 > 65 74 P 0.50000000000000 0.00000000000000 0.62500000000000 30.974 > 65 75 P 0.00000000000000 0.50000000000000 0.62500000000000 30.974 > 65 76 P 0.50000000000000 0.50000000000000 0.62500000000000 30.974 > 65 77 P 0.00000000000000 0.00000000000000 0.87500000000000 30.974 > 65 78 P 0.50000000000000 0.00000000000000 0.87500000000000 30.974 > 65 79 P 0.00000000000000 0.50000000000000 0.87500000000000 30.974 > 65 80 P 0.50000000000000 0.50000000000000 0.87500000000000 30.974 > 65 81 P 0.33333333333333 0.16666666666667 0.00000000000000 30.974 > 81 82 P 0.83333333333333 0.16666666666667 0.00000000000000 30.974 > 81 83 P 0.33333333333333 0.66666666666667 0.00000000000000 30.974 > 81 84 P 0.83333333333333 0.66666666666667 0.00000000000000 30.974 > 81 85 P 0.33333333333333 0.16666666666667 0.25000000000000 30.974 > 81 86 P 0.83333333333333 0.16666666666667 0.25000000000000 30.974 > 81 87 P 0.33333333333333 0.66666666666667 0.25000000000000 30.974 > 81 88 P 0.83333333333333 0.66666666666667 0.25000000000000 30.974 > 81 89 P 0.33333333333333 0.16666666666667 0.50000000000000 30.974 > 81 90 P 0.83333333333333 0.16666666666667 0.50000000000000 30.974 > 81 91 P 0.33333333333333 0.66666666666667 0.50000000000000 30.974 > 81 92 P 0.83333333333333 0.66666666666667 0.50000000000000 30.974 > 81 93 P 0.33333333333333 0.16666666666667 0.75000000000000 30.974 > 81 94 P 0.83333333333333 0.16666666666667 0.75000000000000 30.974 > 81 95 P 0.33333333333333 0.66666666666667 0.75000000000000 30.974 > 81 96 P 0.83333333333333 0.66666666666667 0.75000000000000 30.974 > 81 97 Sr 0.29269770786388 0.29269770786388 0.12500000000000 87.620 > 97 98 Sr 0.79269770786388 0.29269770786388 0.12500000000000 87.620 > 97 99 Sr 0.29269770786388 0.79269770786388 0.12500000000000 87.620 > 97 100 Sr 0.79269770786388 0.79269770786388 0.12500000000000 87.620 > 97 101 Sr 0.29269770786388 0.29269770786388 0.37500000000000 87.620 > 97 102 Sr 0.79269770786388 0.29269770786388 0.37500000000000 87.620 > 97 103 Sr 0.29269770786388 0.79269770786388 0.37500000000000 87.620 > 97 104 Sr 0.79269770786388 0.79269770786388 0.37500000000000 87.620 > 97 105 Sr 0.29269770786388 0.29269770786388 0.62500000000000 87.620 > 97 106 Sr 0.79269770786388 0.29269770786388 0.62500000000000 87.620 > 97 107 Sr 0.29269770786388 0.79269770786388 0.62500000000000 87.620 > 97 108 Sr 0.79269770786388 0.79269770786388 0.62500000000000 87.620 > 97 109 Sr 0.29269770786388 0.29269770786388 0.87500000000000 87.620 > 97 110 Sr 0.79269770786388 0.29269770786388 0.87500000000000 87.620 > 97 111 Sr 0.29269770786388 0.79269770786388 0.87500000000000 87.620 > 97 112 Sr 0.79269770786388 0.79269770786388 0.87500000000000 87.620 > 97 113 Sr 0.00000000000000 0.20730229213612 0.12500000000000 87.620 > 113 114 Sr 0.50000000000000 0.20730229213612 0.12500000000000 87.620 > 113 115 Sr 0.00000000000000 0.70730229213612 0.12500000000000 87.620 > 113 116 Sr 0.50000000000000 0.70730229213612 0.12500000000000 87.620 > 113 117 Sr 0.00000000000000 0.20730229213612 0.37500000000000 87.620 > 113 118 Sr 0.50000000000000 0.20730229213612 0.37500000000000 87.620 > 113 119 Sr 0.00000000000000 0.70730229213612 0.37500000000000 87.620 > 113 120 Sr 0.50000000000000 0.70730229213612 0.37500000000000 87.620 > 113 121 Sr 0.00000000000000 0.20730229213612 0.62500000000000 87.620 > 113 122 Sr 0.50000000000000 0.20730229213612 0.62500000000000 87.620 > 113 123 Sr 0.00000000000000 0.70730229213612 0.62500000000000 87.620 > 113 124 Sr 0.50000000000000 0.70730229213612 0.62500000000000 87.620 > 113 125 Sr 0.00000000000000 0.20730229213612 0.87500000000000 87.620 > 113 126 Sr 0.50000000000000 0.20730229213612 0.87500000000000 87.620 > 113 127 Sr 0.00000000000000 0.70730229213612 0.87500000000000 87.620 > 113 128 Sr 0.50000000000000 0.70730229213612 0.87500000000000 87.620 > 113 129 Sr 0.20730229213612 0.00000000000000 0.12500000000000 87.620 > 129 130 Sr 0.70730229213612 0.00000000000000 0.12500000000000 87.620 > 129 131 Sr 0.20730229213612 0.50000000000000 0.12500000000000 87.620 > 129 132 Sr 0.70730229213612 0.50000000000000 0.12500000000000 87.620 > 129 133 Sr 0.20730229213612 0.00000000000000 0.37500000000000 87.620 > 129 134 Sr 0.70730229213612 0.00000000000000 0.37500000000000 87.620 > 129 135 Sr 0.20730229213612 0.50000000000000 0.37500000000000 87.620 > 129 136 Sr 0.70730229213612 0.50000000000000 0.37500000000000 87.620 > 129 137 Sr 0.20730229213612 0.00000000000000 0.62500000000000 87.620 > 129 138 Sr 0.70730229213612 0.00000000000000 0.62500000000000 87.620 > 129 139 Sr 0.20730229213612 0.50000000000000 0.62500000000000 87.620 > 129 140 Sr 0.70730229213612 0.50000000000000 0.62500000000000 87.620 > 129 141 Sr 0.20730229213612 0.00000000000000 0.87500000000000 87.620 > 129 142 Sr 0.70730229213612 0.00000000000000 0.87500000000000 87.620 > 129 143 Sr 0.20730229213612 0.50000000000000 0.87500000000000 87.620 > 129 144 Sr 0.70730229213612 0.50000000000000 0.87500000000000 87.620 > 129 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.4231981 -0.0000000 0.0000000 0.0000000 8.4231981 0.0000000 0.0000000 0.0000000 10.4437221 -------------------------- Born effective charges -------------------------- 1 Na 0.9823095 -0.0480721 0.0000000 -0.0480721 1.0378183 0.0000000 0.0000000 0.0000000 0.9362917 2 Na 1.0655727 -0.0000000 0.0000000 -0.0000000 0.9545551 0.0000000 0.0000000 0.0000000 0.9362917 3 Na 0.9823095 0.0480721 0.0000000 0.0480721 1.0378183 0.0000000 0.0000000 0.0000000 0.9362917 4 P -3.0424050 -0.1332145 0.0000000 0.1332144 -3.0424050 0.0000000 0.0000000 0.0000000 -4.2483020 5 P -3.3860173 0.0000000 0.0000000 -0.0000000 -3.3860173 0.0000000 0.0000000 0.0000000 -2.5194430 6 P -3.0424050 0.1332145 0.0000000 -0.1332144 -3.0424050 0.0000000 0.0000000 0.0000000 -4.2483020 7 Sr 2.2149758 -0.1179479 0.0000000 -0.1179479 2.0787813 0.0000000 0.0000000 0.0000000 2.7357240 8 Sr 2.2149758 0.1179479 0.0000000 0.1179479 2.0787813 0.0000000 0.0000000 0.0000000 2.7357240 9 Sr 2.0106841 -0.0000000 0.0000000 -0.0000000 2.2830731 0.0000000 0.0000000 0.0000000 2.7357240 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000040 (xxx) -0.00000040 (xxx) -0.00000040 (xxx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 11 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.68, Number of G-points: 271, Lambda: 0.22 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/60) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 60 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 2.691 ( 0.000 0.000 0.000) 0.000 2.691 ( -0.000 0.000 0.000) 0.000 2.764 ( 0.000 0.000 0.000) 0.000 3.184 ( 0.000 0.000 0.000) 0.000 3.184 ( 0.000 0.000 0.000) 0.000 3.659 ( 0.000 0.000 0.000) 0.000 4.189 ( 0.000 0.000 0.000) 0.000 4.189 ( -0.000 0.000 0.000) 0.000 4.512 ( 0.000 0.000 0.000) 0.000 4.654 ( 0.000 0.000 0.000) 0.000 4.812 ( 0.000 0.000 0.000) 0.000 5.487 ( 0.000 0.000 0.000) 0.000 5.513 ( -0.000 0.000 0.000) 0.000 5.513 ( -0.000 0.000 0.000) 0.000 5.539 ( -0.000 0.000 0.000) 0.000 5.539 ( -0.000 0.000 0.000) 0.000 5.737 ( -0.000 0.000 0.000) 0.000 5.737 ( -0.000 0.000 0.000) 0.000 6.071 ( -0.000 0.000 0.000) 0.000 6.071 ( 0.000 0.000 0.000) 0.000 6.719 ( -0.000 0.000 0.000) 0.000 6.719 ( -0.000 0.000 0.000) 0.000 6.752 ( 0.000 0.000 0.000) 0.000 7.423 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/60) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.558 ( 25.121 14.504 0.000) 29.007 0.609 ( 27.250 15.733 0.000) 31.465 0.919 ( 41.128 23.745 0.000) 47.490 2.666 ( -2.361 -1.363 0.000) 2.727 2.680 ( -0.895 -0.517 0.000) 1.034 2.693 ( -5.665 -3.271 0.000) 6.542 3.121 ( -5.473 -3.160 0.000) 6.320 3.293 ( 5.636 3.254 0.000) 6.507 3.692 ( 2.844 1.642 0.000) 3.283 4.177 ( -1.131 -0.653 0.000) 1.306 4.470 ( -3.564 -2.058 0.000) 4.116 4.503 ( -6.574 -3.796 0.000) 7.592 4.658 ( 0.357 0.206 0.000) 0.413 4.801 ( -0.934 -0.539 0.000) 1.079 5.143 ( -17.370 -10.029 0.000) 20.057 5.346 ( -12.154 -7.017 0.000) 14.035 5.522 ( 0.781 0.451 0.000) 0.902 5.535 ( 1.856 1.071 0.000) 2.143 5.655 ( -2.414 -1.394 0.000) 2.787 5.888 ( 7.122 4.112 0.000) 8.224 5.921 ( 4.519 2.609 0.000) 5.218 6.106 ( 4.183 2.415 0.000) 4.830 6.638 ( -4.431 -2.558 0.000) 5.116 6.750 ( 2.337 1.349 0.000) 2.699 6.897 ( 10.014 5.782 0.000) 11.564 7.421 ( -0.246 -0.142 0.000) 0.284 7.831 ( -0.193 -0.111 0.000) 0.223 ======================= Grid point 2 (3/60) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( 23.353 13.483 0.000) 26.965 1.184 ( 24.904 14.378 0.000) 28.757 1.782 ( 36.745 21.215 0.000) 42.430 2.551 ( -6.460 -3.730 0.000) 7.460 2.578 ( -5.896 -3.404 0.000) 6.808 2.656 ( -1.108 -0.640 0.000) 1.279 2.957 ( -9.171 -5.295 0.000) 10.590 3.413 ( 4.152 2.397 0.000) 4.794 3.776 ( 4.679 2.701 0.000) 5.402 4.142 ( -2.077 -1.199 0.000) 2.398 4.283 ( -12.439 -7.182 0.000) 14.364 4.372 ( -4.883 -2.819 0.000) 5.638 4.670 ( 0.730 0.422 0.000) 0.844 4.775 ( -1.374 -0.793 0.000) 1.587 4.794 ( -14.454 -8.345 0.000) 16.690 5.080 ( -11.430 -6.599 0.000) 13.198 5.543 ( 1.049 0.606 0.000) 1.212 5.545 ( -5.169 -2.984 0.000) 5.969 5.583 ( 2.264 1.307 0.000) 2.615 5.930 ( -0.361 -0.209 0.000) 0.417 6.074 ( 6.578 3.798 0.000) 7.596 6.237 ( 6.187 3.572 0.000) 7.144 6.528 ( -5.052 -2.916 0.000) 5.833 6.798 ( 1.637 0.945 0.000) 1.890 7.147 ( 11.845 6.838 0.000) 13.677 7.414 ( -0.351 -0.202 0.000) 0.405 7.818 ( -1.083 -0.625 0.000) 1.251 ======================= Grid point 3 (4/60) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.562 ( 18.636 10.759 0.000) 21.519 1.690 ( 21.093 12.178 0.000) 24.356 2.307 ( 0.043 0.025 0.000) 0.050 2.398 ( -10.706 -6.181 0.000) 12.363 2.605 ( 17.195 9.928 0.000) 19.856 2.636 ( -0.717 -0.414 0.000) 0.828 2.763 ( -2.514 -1.451 0.000) 2.903 3.425 ( -4.154 -2.398 0.000) 4.796 3.868 ( 1.552 0.896 0.000) 1.792 4.011 ( -7.018 -4.052 0.000) 8.104 4.126 ( -1.356 -0.783 0.000) 1.565 4.277 ( -3.361 -1.940 0.000) 3.881 4.502 ( -11.568 -6.679 0.000) 13.357 4.688 ( 0.875 0.505 0.000) 1.010 4.745 ( -1.262 -0.728 0.000) 1.457 4.869 ( -7.258 -4.191 0.000) 8.381 5.474 ( -1.267 -0.731 0.000) 1.463 5.563 ( 0.710 0.410 0.000) 0.820 5.625 ( 1.418 0.818 0.000) 1.637 5.905 ( -1.656 -0.956 0.000) 1.912 6.181 ( 3.008 1.737 0.000) 3.473 6.337 ( 2.496 1.441 0.000) 2.882 6.449 ( -1.564 -0.903 0.000) 1.806 6.817 ( 0.245 0.142 0.000) 0.283 7.382 ( 8.927 5.154 0.000) 10.308 7.407 ( -0.250 -0.144 0.000) 0.288 7.779 ( -2.374 -1.371 0.000) 2.741 ======================= Grid point 4 (5/60) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.813 ( 0.000 0.000 0.000) 0.000 2.077 ( 0.000 0.000 0.000) 0.000 2.127 ( -0.000 -0.000 0.000) 0.000 2.242 ( 0.000 0.000 0.000) 0.000 2.590 ( 0.000 0.000 0.000) 0.000 2.627 ( 0.000 0.000 0.000) 0.000 3.177 ( 0.000 0.000 0.000) 0.000 3.178 ( -0.000 -0.000 0.000) 0.000 3.826 ( 0.000 0.000 0.000) 0.000 3.987 ( 0.000 0.000 0.000) 0.000 4.116 ( 0.000 0.000 0.000) 0.000 4.239 ( 0.000 0.000 0.000) 0.000 4.356 ( 0.000 0.000 0.000) 0.000 4.702 ( 0.000 0.000 0.000) 0.000 4.727 ( 0.000 0.000 0.000) 0.000 4.785 ( 0.000 0.000 0.000) 0.000 5.467 ( 0.000 0.000 0.000) 0.000 5.571 ( 0.000 0.000 0.000) 0.000 5.641 ( 0.000 0.000 0.000) 0.000 5.880 ( 0.000 0.000 0.000) 0.000 6.211 ( 0.000 0.000 0.000) 0.000 6.358 ( 0.000 0.000 0.000) 0.000 6.443 ( 0.000 0.000 0.000) 0.000 6.818 ( 0.000 0.000 0.000) 0.000 7.404 ( 0.000 0.000 0.000) 0.000 7.496 ( 0.000 0.000 0.000) 0.000 7.740 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 10 (6/60) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.939 ( 13.281 23.004 0.000) 26.563 1.035 ( 14.831 25.689 0.000) 29.663 1.569 ( 22.466 38.912 0.000) 44.932 2.590 ( -3.881 -6.723 0.000) 7.763 2.623 ( -2.017 -3.493 0.000) 4.034 2.650 ( -1.372 -2.376 0.000) 2.744 2.996 ( -5.502 -9.529 0.000) 11.004 3.402 ( 4.078 7.063 0.000) 8.156 3.744 ( 2.028 3.513 0.000) 4.056 4.144 ( -1.565 -2.710 0.000) 3.130 4.385 ( -5.293 -9.168 0.000) 10.586 4.401 ( -2.813 -4.873 0.000) 5.627 4.666 ( 0.373 0.646 0.000) 0.746 4.772 ( -11.334 -19.630 0.000) 22.667 4.783 ( -0.755 -1.308 0.000) 1.510 5.317 ( -4.567 -7.910 0.000) 9.134 5.525 ( -2.492 -4.316 0.000) 4.984 5.538 ( 0.690 1.194 0.000) 1.379 5.568 ( 1.260 2.182 0.000) 2.520 5.944 ( 1.933 3.348 0.000) 3.866 5.953 ( -0.139 -0.240 0.000) 0.277 6.224 ( 4.063 7.037 0.000) 8.126 6.539 ( -3.758 -6.508 0.000) 7.515 6.849 ( 3.906 6.765 0.000) 7.811 7.048 ( 5.679 9.836 0.000) 11.358 7.416 ( -0.199 -0.344 0.000) 0.398 7.824 ( -0.444 -0.768 0.000) 0.887 ======================= Grid point 11 (7/60) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.383 ( 16.911 16.553 0.000) 23.664 1.521 ( 17.091 19.781 0.000) 26.142 2.213 ( 13.078 13.089 0.000) 18.503 2.510 ( -7.964 -3.521 0.000) 8.707 2.535 ( 6.079 10.883 0.000) 12.465 2.609 ( 0.615 -4.573 0.000) 4.614 2.780 ( -6.874 -12.604 0.000) 14.357 3.508 ( -0.969 6.766 0.000) 6.835 3.819 ( 4.128 1.282 0.000) 4.323 4.071 ( -4.228 -5.172 0.000) 6.680 4.173 ( -8.048 -5.709 0.000) 9.867 4.304 ( -3.188 -3.972 0.000) 5.093 4.463 ( -4.714 -18.606 0.000) 19.194 4.681 ( 0.645 0.724 0.000) 0.969 4.756 ( -1.027 -1.151 0.000) 1.543 5.118 ( -14.374 3.647 0.000) 14.830 5.460 ( -0.248 -4.670 0.000) 4.676 5.562 ( 0.590 1.323 0.000) 1.449 5.609 ( 1.469 1.216 0.000) 1.907 5.920 ( -1.703 -1.260 0.000) 2.118 6.055 ( 8.965 -3.341 0.000) 9.567 6.316 ( 1.115 3.127 0.000) 3.320 6.422 ( -2.192 -5.991 0.000) 6.379 6.948 ( -2.885 11.741 0.000) 12.090 7.258 ( 10.357 4.696 0.000) 11.372 7.409 ( -0.235 -0.286 0.000) 0.370 7.796 ( -1.514 -1.797 0.000) 2.349 ======================= Grid point 12 (8/60) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 192 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.766 ( 11.217 10.841 0.000) 15.600 1.953 ( 15.039 14.673 0.000) 21.011 2.203 ( -1.975 -8.523 0.000) 8.749 2.290 ( -14.030 -4.883 0.000) 14.855 2.543 ( -2.819 -11.921 0.000) 12.249 2.586 ( 2.114 -4.953 0.000) 5.385 3.047 ( 18.028 24.165 0.000) 30.148 3.436 ( -15.058 2.636 0.000) 15.287 3.866 ( -1.848 0.192 0.000) 1.858 3.935 ( 0.163 -4.670 0.000) 4.673 4.096 ( 0.960 -3.235 0.000) 3.375 4.238 ( -1.069 -2.022 0.000) 2.287 4.260 ( 0.032 -13.570 0.000) 13.570 4.699 ( 0.616 0.572 0.000) 0.841 4.731 ( -0.763 -0.718 0.000) 1.048 4.961 ( -11.114 9.509 0.000) 14.627 5.441 ( 1.593 -2.572 0.000) 3.025 5.579 ( -0.109 1.144 0.000) 1.149 5.634 ( 0.783 0.067 0.000) 0.786 5.879 ( -0.915 -1.807 0.000) 2.025 6.136 ( 7.000 -8.087 0.000) 10.696 6.337 ( 1.295 -0.249 0.000) 1.319 6.369 ( -0.525 -2.243 0.000) 2.304 6.985 ( -6.483 12.864 0.000) 14.405 7.404 ( -0.085 -0.141 0.000) 0.165 7.435 ( 6.865 0.140 0.000) 6.867 7.746 ( -1.632 -1.968 0.000) 2.556 ======================= Grid point 19 (9/60) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.709 ( 10.043 17.395 0.000) 20.085 1.896 ( 10.986 19.028 0.000) 21.971 2.179 ( -3.992 -6.915 0.000) 7.985 2.440 ( -3.348 -5.800 0.000) 6.697 2.489 ( -3.558 -6.162 0.000) 7.115 2.503 ( -8.754 -15.163 0.000) 17.508 3.017 ( 16.718 28.957 0.000) 33.436 3.620 ( 1.743 3.019 0.000) 3.487 3.810 ( -1.286 -2.227 0.000) 2.572 3.993 ( -2.005 -3.472 0.000) 4.009 4.031 ( -4.038 -6.995 0.000) 8.077 4.183 ( -6.227 -10.786 0.000) 12.455 4.237 ( -1.613 -2.794 0.000) 3.227 4.696 ( 0.468 0.810 0.000) 0.936 4.734 ( -0.610 -1.056 0.000) 1.220 5.161 ( 0.489 0.847 0.000) 0.978 5.386 ( -1.606 -2.782 0.000) 3.212 5.588 ( 0.733 1.270 0.000) 1.467 5.625 ( 0.245 0.424 0.000) 0.490 5.878 ( -1.533 -2.656 0.000) 3.067 5.991 ( -1.694 -2.935 0.000) 3.389 6.353 ( -0.500 -0.867 0.000) 1.001 6.355 ( 0.483 0.836 0.000) 0.965 7.145 ( 4.308 7.461 0.000) 8.615 7.335 ( 2.212 3.831 0.000) 4.424 7.404 ( -0.116 -0.201 0.000) 0.233 7.751 ( -1.590 -2.753 0.000) 3.179 ======================= Grid point 20 (10/60) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 120 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.968 ( -4.954 8.581 0.000) 9.908 2.065 ( 1.818 -3.148 0.000) 3.636 2.221 ( -3.818 6.614 0.000) 7.637 2.225 ( -2.753 4.769 0.000) 5.507 2.302 ( 6.688 -11.583 0.000) 13.375 2.447 ( 5.517 -9.557 0.000) 11.035 3.482 ( -5.645 9.778 0.000) 11.291 3.488 ( -6.917 11.980 0.000) 13.833 3.791 ( 5.822 -10.084 0.000) 11.645 3.914 ( -2.139 3.705 0.000) 4.278 4.006 ( 3.047 -5.278 0.000) 6.094 4.064 ( 3.688 -6.387 0.000) 7.375 4.209 ( 0.495 -0.857 0.000) 0.989 4.708 ( -0.206 0.357 0.000) 0.412 4.720 ( 0.229 -0.396 0.000) 0.458 5.162 ( -6.065 10.505 0.000) 12.130 5.363 ( 3.537 -6.127 0.000) 7.075 5.603 ( -0.702 1.215 0.000) 1.403 5.627 ( 0.416 -0.720 0.000) 0.832 5.846 ( 0.668 -1.157 0.000) 1.336 5.960 ( 3.803 -6.587 0.000) 7.606 6.355 ( -0.588 1.019 0.000) 1.176 6.359 ( -0.071 0.124 0.000) 0.143 7.212 ( -5.772 9.997 0.000) 11.543 7.385 ( 2.954 -5.117 0.000) 5.909 7.402 ( 0.033 -0.057 0.000) 0.066 7.716 ( 0.523 -0.905 0.000) 1.045 ======================= Grid point 73 (11/60) ======================= q-point: ( 0.00 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.657 ( 0.000 0.000 31.610) 31.610 0.657 ( 0.000 -0.000 31.610) 31.610 1.085 ( 0.000 -0.000 51.854) 51.854 2.685 ( 0.000 0.000 -0.524) 0.524 2.685 ( 0.000 0.000 -0.524) 0.524 2.767 ( 0.000 0.000 0.336) 0.336 3.172 ( 0.000 0.000 -1.193) 1.193 3.172 ( 0.000 0.000 -1.193) 1.193 3.663 ( 0.000 0.000 0.463) 0.463 4.121 ( 0.000 0.000 -6.021) 6.021 4.121 ( 0.000 -0.000 -6.021) 6.021 4.633 ( 0.000 -0.000 10.455) 10.455 4.904 ( 0.000 0.000 8.472) 8.472 5.432 ( 0.000 0.000 -5.228) 5.228 5.520 ( 0.000 0.000 0.154) 0.154 5.520 ( 0.000 0.000 0.154) 0.154 5.541 ( -0.000 0.000 0.041) 0.041 5.541 ( 0.000 -0.000 0.041) 0.041 5.769 ( 0.000 0.000 2.926) 2.926 5.769 ( 0.000 -0.000 2.926) 2.926 6.056 ( 0.000 0.000 -1.074) 1.074 6.056 ( 0.000 0.000 -1.074) 1.074 6.493 ( 0.000 0.000 4.618) 4.618 6.689 ( 0.000 0.000 -2.883) 2.883 6.689 ( 0.000 0.000 -2.883) 2.883 6.721 ( 0.000 0.000 -2.914) 2.914 8.284 ( 0.000 0.000 1.724) 1.724 ======================= Grid point 74 (12/60) ======================= q-point: ( 0.12 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( 15.908 9.185 22.000) 28.661 0.853 ( 15.999 9.237 22.877) 29.405 1.422 ( 25.757 14.871 38.394) 48.566 2.660 ( -2.546 -1.470 -0.531) 2.988 2.672 ( -2.356 -1.360 -0.450) 2.757 2.692 ( -3.864 -2.231 0.374) 4.477 3.115 ( -5.057 -2.920 -0.691) 5.881 3.261 ( 5.990 3.458 -2.448) 7.337 3.692 ( 2.468 1.425 -0.001) 2.850 4.114 ( -0.606 -0.350 -5.499) 5.543 4.195 ( 3.653 2.109 -9.132) 10.060 4.600 ( -2.651 -1.530 10.556) 10.991 4.896 ( -0.750 -0.433 8.770) 8.813 5.058 ( -20.893 -12.063 -0.564) 24.132 5.335 ( -14.448 -8.341 3.962) 17.147 5.371 ( -15.295 -8.831 13.548) 22.259 5.527 ( -1.489 -0.860 -0.541) 1.802 5.545 ( 0.610 0.352 1.425) 1.589 5.706 ( -1.926 -1.112 5.625) 6.049 5.900 ( 6.559 3.787 1.120) 7.656 5.955 ( 4.106 2.370 3.359) 5.810 6.087 ( 3.983 2.299 -1.428) 4.815 6.602 ( -4.163 -2.403 -3.175) 5.760 6.712 ( 2.020 1.166 -3.567) 4.262 6.857 ( 9.840 5.681 -3.941) 12.026 6.988 ( 19.698 11.373 -15.300) 27.412 8.110 ( -10.989 -6.345 8.905) 15.502 ======================= Grid point 75 (13/60) ======================= q-point: ( 0.25 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 201 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.241 ( 18.950 10.941 13.118) 25.512 1.284 ( 21.276 12.284 10.391) 26.675 2.051 ( 29.095 16.798 23.085) 40.763 2.541 ( -6.054 -3.495 -0.413) 7.003 2.584 ( -5.275 -3.045 0.422) 6.105 2.662 ( -0.864 -0.499 0.504) 1.118 2.962 ( -8.547 -4.934 0.504) 9.882 3.378 ( 3.797 2.192 -3.477) 5.596 3.765 ( 4.118 2.377 -1.164) 4.895 4.097 ( -0.936 -0.540 -3.959) 4.104 4.179 ( -5.543 -3.200 -4.790) 7.994 4.528 ( -4.694 -2.710 11.503) 12.717 4.673 ( -11.887 -6.863 -2.778) 14.005 4.878 ( -1.579 -0.911 9.074) 9.256 5.015 ( -12.158 -7.020 13.162) 19.244 5.114 ( -9.517 -5.495 7.329) 13.209 5.479 ( -3.111 -1.796 -4.235) 5.553 5.559 ( 0.641 0.370 0.645) 0.982 5.649 ( -1.514 -0.874 5.451) 5.725 5.953 ( 0.021 0.012 2.049) 2.049 6.096 ( 6.274 3.622 1.984) 7.511 6.221 ( 6.378 3.682 -1.353) 7.488 6.491 ( -5.216 -3.012 -3.415) 6.924 6.756 ( 1.606 0.927 -3.948) 4.362 7.101 ( 11.550 6.668 -4.321) 14.019 7.280 ( 8.185 4.726 -9.363) 13.304 7.910 ( -7.057 -4.075 6.223) 10.253 ======================= Grid point 76 (14/60) ======================= q-point: ( 0.38 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.631 ( 15.461 8.927 6.221) 18.906 1.738 ( 19.547 11.285 5.026) 23.124 2.349 ( -5.052 -2.917 2.426) 6.318 2.425 ( -9.049 -5.225 2.756) 10.806 2.644 ( 0.357 0.206 0.862) 0.955 2.702 ( 14.810 8.550 9.265) 19.449 2.779 ( -0.304 -0.176 1.717) 1.753 3.388 ( -3.805 -2.197 -3.705) 5.747 3.857 ( 3.470 2.003 -1.845) 4.411 4.008 ( -6.883 -3.974 0.817) 7.989 4.090 ( -0.325 -0.188 -2.361) 2.391 4.397 ( -4.651 -2.685 5.773) 7.885 4.504 ( -6.547 -3.780 4.908) 9.013 4.766 ( -7.215 -4.166 2.380) 8.665 4.876 ( -1.517 -0.876 12.828) 12.947 4.974 ( -3.148 -1.817 11.698) 12.250 5.426 ( -1.151 -0.665 -3.975) 4.191 5.573 ( 0.622 0.359 0.215) 0.750 5.634 ( -0.455 -0.263 1.613) 1.697 5.935 ( -1.418 -0.819 2.505) 2.993 6.188 ( 1.878 1.084 0.796) 2.310 6.323 ( 2.660 1.536 -1.195) 3.296 6.417 ( -0.744 -0.430 -2.823) 2.951 6.777 ( 0.334 0.193 -3.842) 3.861 7.329 ( 8.534 4.927 -4.792) 10.958 7.392 ( 2.755 1.591 -2.518) 4.057 7.788 ( -4.314 -2.491 1.475) 5.196 ======================= Grid point 77 (15/60) ======================= q-point: (-0.50 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 118 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.831 ( 0.000 0.000 1.828) 1.828 2.100 ( -0.000 -0.000 2.337) 2.337 2.151 ( 0.000 0.000 2.222) 2.222 2.301 ( 0.000 0.000 5.433) 5.433 2.639 ( -0.000 -0.000 4.098) 4.098 2.641 ( 0.000 0.000 1.230) 1.230 3.170 ( 0.000 0.000 -0.851) 0.851 3.188 ( -0.000 -0.000 1.080) 1.080 3.879 ( 0.000 0.000 4.773) 4.773 3.945 ( 0.000 0.000 -5.218) 5.218 4.089 ( 0.000 0.000 -0.974) 0.974 4.360 ( 0.000 0.000 0.764) 0.764 4.402 ( 0.000 0.000 14.806) 14.806 4.679 ( 0.000 0.000 -1.672) 1.672 4.862 ( 0.000 0.000 12.371) 12.371 4.946 ( 0.000 0.000 13.369) 13.369 5.420 ( 0.000 0.000 -3.901) 3.901 5.582 ( 0.000 0.000 0.357) 0.357 5.625 ( 0.000 0.000 -0.743) 0.743 5.913 ( 0.000 0.000 2.654) 2.654 6.200 ( 0.000 0.000 -0.574) 0.574 6.351 ( 0.000 0.000 -0.742) 0.742 6.422 ( 0.000 0.000 -1.921) 1.921 6.779 ( 0.000 0.000 -3.710) 3.710 7.417 ( -0.000 -0.000 -0.065) 0.065 7.439 ( 0.000 0.000 -5.314) 5.314 7.731 ( 0.000 0.000 -0.010) 0.010 ======================= Grid point 83 (16/60) ======================= q-point: ( 0.12 0.12 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.123 ( 10.443 18.088 16.264) 26.471 1.160 ( 12.177 21.091 12.306) 27.286 1.880 ( 17.148 29.702 26.405) 43.284 2.581 ( -3.583 -6.206 -0.221) 7.170 2.619 ( -1.939 -3.358 -0.384) 3.896 2.659 ( -1.103 -1.910 0.681) 2.309 2.999 ( -5.106 -8.844 0.222) 10.214 3.368 ( 3.823 6.622 -3.302) 8.329 3.737 ( 1.745 3.023 -0.748) 3.570 4.094 ( -0.979 -1.696 -4.359) 4.779 4.217 ( -0.969 -1.679 -7.049) 7.311 4.554 ( -1.718 -2.975 10.890) 11.419 4.742 ( -11.137 -19.290 -2.483) 22.412 4.889 ( -0.631 -1.093 9.384) 9.468 4.978 ( -6.931 -12.004 15.317) 20.658 5.362 ( -5.489 -9.508 5.008) 12.067 5.482 ( -1.353 -2.344 -2.263) 3.528 5.592 ( 0.948 1.641 3.205) 3.723 5.595 ( -0.486 -0.843 3.060) 3.211 5.966 ( 1.398 2.421 2.047) 3.464 5.971 ( -0.015 -0.026 1.620) 1.620 6.209 ( 4.141 7.172 -1.142) 8.360 6.510 ( -3.622 -6.274 -2.559) 7.683 6.800 ( 3.651 6.323 -4.646) 8.655 7.006 ( 5.663 9.809 -3.977) 12.005 7.226 ( 6.063 10.501 -11.526) 16.730 7.954 ( -4.689 -8.122 7.609) 12.077 ======================= Grid point 84 (17/60) ======================= q-point: ( 0.25 0.12 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.489 ( 13.994 14.660 9.804) 22.513 1.582 ( 15.397 17.771 6.073) 24.285 2.327 ( 3.955 0.819 7.873) 8.849 2.514 ( -6.692 -2.777 0.448) 7.259 2.590 ( 10.113 14.031 5.731) 18.221 2.628 ( 1.789 -0.184 3.051) 3.542 2.798 ( -6.523 -11.639 1.718) 13.453 3.464 ( -1.059 6.011 -4.396) 7.522 3.801 ( 3.742 0.811 -2.010) 4.324 4.050 ( -2.155 -3.558 -1.530) 4.433 4.121 ( -5.367 -3.404 -1.695) 6.577 4.412 ( -6.701 -13.403 -0.372) 14.989 4.494 ( -2.046 -6.116 10.650) 12.450 4.834 ( -3.174 -2.864 9.282) 10.219 4.873 ( -0.269 -1.614 11.215) 11.334 5.155 ( -12.311 1.762 5.241) 13.496 5.431 ( -1.583 -2.569 -2.226) 3.750 5.579 ( -0.522 1.475 0.811) 1.763 5.633 ( 1.109 -0.046 2.901) 3.106 5.944 ( -1.337 -1.478 2.116) 2.907 6.054 ( 8.767 -5.225 -0.080) 10.207 6.298 ( 0.860 2.765 -1.492) 3.257 6.398 ( -2.120 -5.100 -2.090) 5.906 6.901 ( -2.284 11.579 -4.478) 12.623 7.212 ( 9.822 4.850 -4.283) 11.761 7.365 ( 3.156 3.574 -4.415) 6.498 7.824 ( -3.889 -4.489 2.898) 6.608 ======================= Grid point 85 (18/60) ======================= q-point: ( 0.38 0.12 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.807 ( 7.827 9.473 3.692) 12.831 1.978 ( 14.558 12.844 2.855) 19.622 2.259 ( -1.264 -5.869 4.561) 7.540 2.307 ( -13.002 -5.615 1.843) 14.281 2.589 ( -1.388 -10.443 3.684) 11.161 2.605 ( 1.203 -5.107 2.030) 5.626 3.078 ( 14.736 20.878 2.892) 25.718 3.399 ( -12.918 2.609 -3.378) 13.604 3.866 ( 4.381 -1.580 -2.585) 5.327 3.937 ( -4.773 -2.719 2.073) 5.872 4.069 ( 0.809 -2.434 -1.042) 2.769 4.251 ( 1.730 -11.758 -0.116) 11.885 4.415 ( -1.944 -1.833 14.929) 15.166 4.774 ( -4.070 2.663 3.937) 6.258 4.859 ( -0.042 -0.794 11.889) 11.916 5.029 ( -7.166 6.123 8.319) 12.572 5.404 ( 0.587 -1.556 -2.816) 3.271 5.594 ( 0.083 1.865 0.543) 1.945 5.634 ( -0.853 0.282 0.613) 1.088 5.903 ( -0.499 -2.642 2.015) 3.360 6.118 ( 7.390 -9.994 -1.452) 12.514 6.315 ( 1.331 -0.317 -1.917) 2.355 6.356 ( -0.321 -1.754 -1.217) 2.160 6.946 ( -6.182 12.853 -3.728) 14.741 7.381 ( 6.351 0.424 -4.648) 7.881 7.414 ( 0.851 0.491 -0.651) 1.179 7.740 ( -2.074 -2.316 0.217) 3.117 ======================= Grid point 92 (19/60) ======================= q-point: ( 0.25 0.25 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 201 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.781 ( 8.924 15.457 6.735) 19.077 1.911 ( 8.936 15.477 1.703) 17.952 2.237 ( -2.668 -4.620 4.760) 7.150 2.435 ( -4.104 -7.109 0.048) 8.209 2.519 ( -3.169 -5.490 2.638) 6.866 2.554 ( -7.056 -12.221 4.230) 14.732 3.060 ( 14.241 24.666 4.019) 28.764 3.559 ( 1.278 2.214 -5.793) 6.332 3.782 ( -1.585 -2.745 -3.034) 4.387 3.995 ( -1.383 -2.395 0.533) 2.816 4.038 ( -2.471 -4.280 2.643) 5.604 4.161 ( -5.692 -9.858 -1.933) 11.546 4.424 ( -1.379 -2.389 15.423) 15.667 4.815 ( -0.035 -0.060 8.971) 8.971 4.852 ( -0.530 -0.918 10.558) 10.612 5.172 ( 0.473 0.820 2.403) 2.583 5.386 ( -1.402 -2.429 0.689) 2.888 5.608 ( 0.919 1.592 1.246) 2.221 5.644 ( 0.378 0.654 1.840) 1.989 5.892 ( -2.013 -3.486 1.314) 4.234 5.951 ( -2.678 -4.638 -3.504) 6.400 6.333 ( 0.437 0.757 -1.993) 2.176 6.339 ( -0.390 -0.676 -1.210) 1.440 7.099 ( 4.451 7.710 -4.393) 9.928 7.291 ( 2.152 3.728 -4.069) 5.923 7.409 ( 0.665 1.153 -0.768) 1.537 7.747 ( -2.013 -3.486 0.455) 4.051 ======================= Grid point 93 (20/60) ======================= q-point: ( 0.38 0.25 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.981 ( -4.567 7.911 1.432) 9.246 2.087 ( 1.974 -3.420 2.196) 4.518 2.244 ( -1.293 2.239 2.387) 3.518 2.273 ( -3.428 5.937 4.390) 8.140 2.382 ( 4.551 -7.882 6.351) 11.098 2.480 ( 4.915 -8.514 2.923) 10.256 3.428 ( -4.441 7.691 -4.593) 9.999 3.470 ( -6.322 10.950 -1.670) 12.754 3.747 ( 5.784 -10.019 -4.250) 12.324 3.951 ( -1.838 3.183 3.155) 4.844 4.011 ( 1.583 -2.742 1.223) 3.394 4.066 ( 3.874 -6.710 0.564) 7.768 4.401 ( 0.108 -0.187 16.823) 16.825 4.815 ( -0.842 1.458 8.387) 8.555 4.842 ( 0.557 -0.965 10.748) 10.806 5.186 ( -5.191 8.990 3.462) 10.943 5.355 ( 2.440 -4.226 0.164) 4.882 5.634 ( -0.920 1.593 2.121) 2.808 5.644 ( -0.427 0.739 1.423) 1.660 5.848 ( 1.360 -2.356 0.136) 2.724 5.906 ( 4.821 -8.350 -4.628) 10.695 6.334 ( -0.673 1.166 -1.932) 2.355 6.345 ( 0.105 -0.182 -1.392) 1.407 7.170 ( -5.638 9.765 -3.957) 11.950 7.338 ( 2.775 -4.807 -4.417) 7.093 7.417 ( -0.010 0.017 0.218) 0.219 7.708 ( 0.489 -0.847 0.023) 0.978 ======================= Grid point 146 (21/60) ======================= q-point: ( 0.00 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.277 ( 0.000 0.000 28.729) 28.729 1.277 ( 0.000 0.000 28.729) 28.729 2.093 ( 0.000 0.000 46.485) 46.485 2.670 ( 0.000 0.000 -0.950) 0.950 2.670 ( 0.000 0.000 -0.950) 0.950 2.781 ( 0.000 0.000 1.112) 1.112 3.128 ( 0.000 0.000 -3.399) 3.399 3.128 ( 0.000 0.000 -3.399) 3.399 3.681 ( 0.000 0.000 1.367) 1.367 3.984 ( 0.000 0.000 -6.252) 6.252 3.984 ( 0.000 0.000 -6.252) 6.252 4.876 ( 0.000 -0.000 11.830) 11.830 5.119 ( 0.000 -0.000 10.943) 10.943 5.289 ( 0.000 0.000 -7.645) 7.645 5.484 ( 0.000 0.000 -4.383) 4.383 5.484 ( 0.000 -0.000 -4.383) 4.383 5.536 ( 0.000 0.000 -0.714) 0.714 5.536 ( 0.000 0.000 -0.714) 0.714 5.825 ( 0.000 0.000 1.516) 1.516 5.825 ( 0.000 -0.000 1.516) 1.516 6.062 ( 0.000 0.000 2.678) 2.678 6.062 ( 0.000 0.000 2.678) 2.678 6.591 ( 0.000 -0.000 -0.719) 0.719 6.610 ( 0.000 0.000 -4.554) 4.554 6.610 ( 0.000 0.000 -4.554) 4.554 6.675 ( 0.000 0.000 3.815) 3.815 8.312 ( 0.000 0.000 0.346) 0.346 ======================= Grid point 147 (22/60) ======================= q-point: ( 0.12 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( 6.537 3.774 25.395) 26.493 1.368 ( 7.932 4.580 25.619) 27.207 2.246 ( 12.564 7.254 39.410) 41.996 2.645 ( -2.551 -1.473 -0.886) 3.076 2.661 ( -1.335 -0.771 -0.517) 1.626 2.715 ( -3.814 -2.202 2.105) 4.882 3.086 ( -3.644 -2.104 -2.294) 4.793 3.186 ( 4.147 2.394 -5.034) 6.948 3.693 ( 0.989 0.571 0.101) 1.146 3.991 ( 0.634 0.366 -5.470) 5.519 4.047 ( 4.705 2.716 -5.237) 7.546 4.839 ( -3.048 -1.760 11.282) 11.818 4.983 ( -18.741 -10.820 -5.332) 22.288 5.124 ( -0.047 -0.027 12.284) 12.284 5.322 ( -11.238 -6.488 -2.147) 13.152 5.423 ( -3.429 -1.980 -5.153) 6.499 5.545 ( -0.332 -0.192 -1.504) 1.552 5.597 ( -3.814 -2.202 3.526) 5.642 5.845 ( 1.720 0.993 5.941) 6.264 5.919 ( 5.439 3.140 0.028) 6.280 6.048 ( 2.358 1.361 5.182) 5.853 6.083 ( 2.354 1.359 2.267) 3.540 6.527 ( -4.368 -2.522 -3.955) 6.410 6.617 ( 0.987 0.570 -5.301) 5.423 6.751 ( 9.324 5.383 -6.230) 12.439 6.842 ( 12.636 7.295 -1.097) 14.632 8.213 ( -7.980 -4.607 2.230) 9.480 ======================= Grid point 148 (23/60) ======================= q-point: ( 0.25 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 201 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.553 ( 11.373 6.566 17.037) 21.511 1.600 ( 12.710 7.338 18.591) 23.686 2.516 ( -2.148 -1.240 5.913) 6.412 2.564 ( 4.413 2.548 8.535) 9.941 2.610 ( -0.155 -0.089 4.237) 4.241 2.708 ( 3.877 2.239 9.792) 10.767 2.974 ( -6.404 -3.697 0.555) 7.415 3.266 ( 2.405 1.388 -7.507) 8.004 3.721 ( 1.538 0.888 -3.285) 3.734 4.016 ( 1.771 1.023 -2.913) 3.560 4.133 ( 1.910 1.103 0.810) 2.349 4.588 ( -14.921 -8.615 -4.815) 17.889 4.777 ( -3.125 -1.804 10.878) 11.461 5.031 ( -10.143 -5.856 1.974) 11.877 5.164 ( -0.230 -0.133 10.842) 10.845 5.339 ( -4.308 -2.487 -0.836) 5.044 5.434 ( -6.753 -3.899 7.510) 10.826 5.557 ( -0.135 -0.078 -1.143) 1.153 5.813 ( -3.437 -1.984 10.115) 10.866 5.994 ( 1.254 0.724 1.331) 1.967 6.149 ( 4.805 2.774 3.001) 6.308 6.198 ( 6.625 3.825 -0.500) 7.666 6.405 ( -5.827 -3.364 -4.594) 8.147 6.647 ( 1.356 0.783 -6.382) 6.572 6.984 ( 10.977 6.337 -6.974) 14.467 7.112 ( 10.769 6.218 -6.497) 14.030 8.015 ( -9.122 -5.267 3.563) 11.119 ======================= Grid point 149 (24/60) ======================= q-point: ( 0.38 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.787 ( 8.667 5.004 8.737) 13.285 1.904 ( 14.304 8.258 10.708) 19.684 2.384 ( -6.305 -3.640 1.476) 7.428 2.499 ( -4.601 -2.657 4.169) 6.753 2.663 ( 0.738 0.426 0.964) 1.286 2.815 ( -6.478 -3.740 2.635) 7.931 2.955 ( 12.043 6.953 12.457) 18.670 3.276 ( -1.518 -0.876 -7.050) 7.264 3.754 ( 1.298 0.750 -7.756) 7.900 4.064 ( 0.444 0.256 1.617) 1.696 4.085 ( -3.896 -2.249 4.543) 6.394 4.402 ( -1.916 -1.106 -0.710) 2.323 4.695 ( -3.851 -2.223 5.708) 7.236 4.855 ( -5.469 -3.157 9.306) 11.246 5.176 ( 0.162 0.094 13.704) 13.705 5.232 ( -3.986 -2.301 9.768) 10.798 5.350 ( -0.927 -0.535 -0.214) 1.092 5.558 ( 0.254 0.147 -2.019) 2.041 5.724 ( -4.420 -2.552 7.667) 9.210 5.988 ( -1.311 -0.757 2.346) 2.792 6.215 ( 0.037 0.021 1.742) 1.742 6.294 ( 2.304 1.330 -1.765) 3.193 6.347 ( 1.467 0.847 -3.518) 3.904 6.669 ( 0.647 0.374 -6.374) 6.417 7.199 ( 7.924 4.575 -7.758) 11.996 7.292 ( 5.521 3.188 -6.660) 9.220 7.841 ( -6.310 -3.643 2.977) 7.870 ======================= Grid point 150 (25/60) ======================= q-point: (-0.50 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 118 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.887 ( 0.000 0.000 3.743) 3.743 2.175 ( 0.000 0.000 4.991) 4.991 2.218 ( 0.000 0.000 4.378) 4.378 2.444 ( 0.000 0.000 7.992) 7.992 2.673 ( 0.000 0.000 1.856) 1.856 2.723 ( 0.000 0.000 3.613) 3.613 3.136 ( 0.000 0.000 -2.676) 2.676 3.220 ( 0.000 0.000 1.654) 1.654 3.771 ( 0.000 0.000 -10.637) 10.637 3.987 ( 0.000 0.000 4.646) 4.646 4.109 ( 0.000 0.000 2.643) 2.643 4.393 ( 0.000 0.000 1.931) 1.931 4.668 ( 0.000 0.000 2.213) 2.213 4.773 ( -0.000 -0.000 19.405) 19.405 5.161 ( 0.000 0.000 12.823) 12.823 5.204 ( 0.000 0.000 8.839) 8.839 5.354 ( 0.000 0.000 1.095) 1.095 5.564 ( 0.000 0.000 -2.482) 2.482 5.658 ( 0.000 0.000 5.036) 5.036 5.967 ( 0.000 0.000 2.455) 2.455 6.205 ( 0.000 0.000 1.114) 1.114 6.327 ( 0.000 0.000 -1.518) 1.518 6.371 ( 0.000 0.000 -2.946) 2.946 6.676 ( 0.000 0.000 -6.008) 6.008 7.295 ( 0.000 0.000 -8.402) 8.402 7.353 ( 0.000 0.000 -6.151) 6.151 7.764 ( 0.000 0.000 2.741) 2.741 ======================= Grid point 156 (26/60) ======================= q-point: ( 0.12 0.12 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( 6.637 11.496 19.161) 23.310 1.521 ( 6.326 10.957 21.116) 24.616 2.462 ( 6.343 10.986 23.914) 27.070 2.593 ( -1.848 -3.200 2.204) 4.303 2.608 ( -1.764 -3.056 -0.698) 3.597 2.698 ( 0.887 1.537 6.195) 6.444 3.000 ( -3.871 -6.704 -0.355) 7.750 3.263 ( 2.686 4.653 -6.950) 8.784 3.709 ( 0.545 0.944 -2.086) 2.354 4.000 ( 0.390 0.675 -3.859) 3.937 4.125 ( 2.415 4.183 -1.556) 5.074 4.672 ( -10.913 -18.902 -4.247) 22.236 4.789 ( -1.785 -3.092 10.437) 11.031 5.114 ( -6.162 -10.672 0.611) 12.338 5.128 ( 0.061 0.106 12.851) 12.852 5.425 ( -0.678 -1.175 -3.692) 3.934 5.450 ( -3.170 -5.491 1.675) 6.558 5.644 ( -0.423 -0.733 1.558) 1.773 5.749 ( -1.097 -1.899 10.844) 11.063 6.005 ( 0.422 0.731 1.215) 1.480 6.025 ( -0.281 -0.487 3.783) 3.824 6.200 ( 3.874 6.710 0.867) 7.797 6.450 ( -3.144 -5.446 -3.007) 6.971 6.669 ( 2.862 4.957 -7.745) 9.630 6.896 ( 5.591 9.683 -6.468) 12.918 7.050 ( 6.929 12.001 -5.604) 14.948 8.069 ( -5.398 -9.350 3.476) 11.342 ======================= Grid point 157 (27/60) ======================= q-point: ( 0.25 0.12 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.732 ( 7.040 11.507 12.390) 18.316 1.777 ( 11.858 10.834 13.317) 20.865 2.427 ( -3.466 -5.978 2.598) 7.382 2.525 ( -4.549 -3.652 0.736) 5.880 2.637 ( 1.538 -1.393 1.195) 2.394 2.842 ( -4.603 -7.189 3.158) 9.101 2.884 ( 9.011 12.465 15.875) 22.104 3.328 ( -0.774 4.462 -8.610) 9.728 3.724 ( 1.287 -0.880 -5.461) 5.679 4.023 ( 2.145 -0.046 -0.539) 2.212 4.158 ( -3.455 0.777 5.416) 6.471 4.359 ( -4.661 -14.091 -2.976) 15.137 4.737 ( -1.771 -1.203 8.713) 8.972 4.952 ( -6.007 -1.401 4.443) 7.601 5.134 ( 1.417 -1.920 12.578) 12.802 5.337 ( -4.572 -3.635 9.034) 10.758 5.386 ( -4.700 3.092 -1.447) 5.809 5.588 ( -3.476 2.343 0.381) 4.209 5.751 ( 0.125 -3.000 9.096) 9.579 5.986 ( -0.787 -2.131 1.312) 2.623 6.051 ( 7.563 -8.598 0.072) 11.452 6.271 ( 0.116 1.390 -0.782) 1.599 6.353 ( -2.098 -2.944 -2.021) 4.142 6.774 ( -0.678 11.227 -7.622) 13.586 7.094 ( 8.831 5.178 -7.076) 12.445 7.246 ( 5.431 6.677 -6.509) 10.791 7.895 ( -5.762 -6.630 3.237) 9.361 ======================= Grid point 158 (28/60) ======================= q-point: ( 0.38 0.12 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.901 ( 1.746 6.598 5.305) 8.645 2.079 ( 12.134 9.395 6.956) 16.849 2.333 ( -7.641 -1.334 2.919) 8.288 2.393 ( -1.272 -6.973 5.920) 9.235 2.640 ( 2.151 -3.294 2.161) 4.488 2.687 ( -1.910 -8.664 4.622) 10.004 3.145 ( 5.522 11.684 2.732) 13.209 3.311 ( -6.097 3.924 -4.802) 8.697 3.733 ( 2.137 -3.338 -9.017) 9.849 4.016 ( -4.116 -2.287 3.761) 6.026 4.082 ( 1.536 -0.896 1.943) 2.634 4.273 ( 3.849 -9.720 2.961) 10.865 4.745 ( 1.011 5.741 11.565) 12.950 4.853 ( -8.317 2.898 9.082) 12.651 5.141 ( 1.762 -2.160 12.463) 12.771 5.249 ( -4.101 1.590 9.938) 10.868 5.359 ( -1.513 2.040 0.001) 2.540 5.590 ( -0.044 3.192 -0.695) 3.267 5.689 ( -4.117 -1.027 5.581) 7.011 5.944 ( 0.303 -3.938 1.831) 4.353 6.090 ( 9.056 -13.271 -1.135) 16.107 6.273 ( 0.650 -0.082 -1.765) 1.882 6.324 ( -0.033 -1.543 -1.784) 2.359 6.841 ( -5.288 12.769 -6.328) 15.200 7.249 ( 5.511 0.656 -7.833) 9.600 7.345 ( 1.687 1.886 -5.997) 6.509 7.775 ( -2.663 -2.854 2.726) 4.761 ======================= Grid point 165 (29/60) ======================= q-point: ( 0.25 0.25 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 201 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.963 ( 6.186 10.714 10.365) 16.140 1.974 ( 5.551 9.615 4.546) 11.997 2.338 ( -0.854 -1.480 4.707) 5.008 2.447 ( -3.272 -5.667 1.188) 6.651 2.579 ( -2.163 -3.746 2.908) 5.212 2.656 ( -5.527 -9.574 5.526) 12.359 3.159 ( 7.714 13.360 4.753) 16.143 3.403 ( 1.584 2.743 -8.808) 9.360 3.682 ( -2.045 -3.541 -6.585) 7.751 4.024 ( -0.088 -0.153 2.401) 2.408 4.112 ( -4.623 -8.008 -2.741) 9.644 4.155 ( -1.723 -2.984 8.208) 8.902 4.760 ( 1.949 3.376 13.975) 14.508 4.960 ( 0.597 1.034 6.838) 6.941 5.096 ( -1.121 -1.942 11.276) 11.497 5.289 ( -0.004 -0.007 6.805) 6.805 5.440 ( 0.398 0.690 4.709) 4.776 5.624 ( 0.855 1.481 0.715) 1.854 5.718 ( -0.411 -0.712 6.281) 6.334 5.875 ( -4.390 -7.603 -2.952) 9.263 5.920 ( -2.903 -5.028 0.953) 5.883 6.286 ( 0.168 0.292 -2.255) 2.280 6.310 ( -0.563 -0.975 -1.623) 1.976 6.976 ( 4.837 8.378 -7.394) 12.176 7.177 ( 2.024 3.505 -6.897) 7.997 7.340 ( 1.704 2.952 -5.743) 6.678 7.785 ( -2.581 -4.470 2.729) 5.838 ======================= Grid point 166 (30/60) ======================= q-point: ( 0.38 0.25 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.029 ( -3.898 6.751 3.314) 8.471 2.153 ( 2.490 -4.312 4.091) 6.444 2.325 ( -1.811 3.137 5.345) 6.457 2.372 ( -2.107 3.650 4.783) 6.375 2.520 ( 3.488 -6.042 6.614) 9.614 2.555 ( 3.452 -5.978 4.357) 8.163 3.318 ( -2.468 4.275 -5.914) 7.703 3.422 ( -4.697 8.135 -3.095) 9.891 3.626 ( 4.194 -7.265 -7.272) 11.102 3.994 ( 0.113 -0.195 0.035) 0.228 4.063 ( 0.146 -0.252 3.720) 3.732 4.120 ( 3.112 -5.389 5.103) 8.048 4.813 ( -0.827 1.432 21.392) 21.456 4.960 ( -3.614 6.260 5.758) 9.241 5.078 ( 2.447 -4.238 10.379) 11.475 5.326 ( -3.264 5.654 8.002) 10.328 5.404 ( -1.189 2.059 4.605) 5.183 5.663 ( -1.807 3.130 1.341) 3.855 5.689 ( -1.047 1.813 3.798) 4.337 5.812 ( 7.366 -12.758 -3.643) 15.176 5.852 ( 2.797 -4.844 0.425) 5.610 6.287 ( -0.572 0.990 -2.350) 2.613 6.305 ( 0.423 -0.733 -2.336) 2.484 7.058 ( -5.333 9.237 -6.766) 12.631 7.215 ( 2.404 -4.164 -7.305) 8.745 7.364 ( -0.199 0.344 -5.425) 5.439 7.741 ( 0.470 -0.814 2.697) 2.856 ======================= Grid point 219 (31/60) ======================= q-point: ( 0.00 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.812 ( 0.000 0.000 23.152) 23.152 1.812 ( 0.000 -0.000 23.152) 23.152 2.647 ( 0.000 0.000 -1.325) 1.325 2.647 ( 0.000 -0.000 -1.325) 1.325 2.807 ( 0.000 0.000 2.289) 2.289 2.969 ( 0.000 -0.000 37.928) 37.928 3.031 ( 0.000 0.000 -5.932) 5.932 3.031 ( 0.000 -0.000 -5.932) 5.932 3.721 ( 0.000 0.000 2.491) 2.491 3.908 ( 0.000 -0.000 -0.431) 0.431 3.908 ( 0.000 0.000 -0.431) 0.431 5.075 ( 0.000 0.000 -9.639) 9.639 5.082 ( 0.000 0.000 8.382) 8.382 5.331 ( 0.000 -0.000 -10.529) 10.529 5.331 ( 0.000 -0.000 -10.529) 10.529 5.378 ( 0.000 -0.000 10.449) 10.449 5.499 ( 0.000 -0.000 -3.069) 3.069 5.499 ( 0.000 -0.000 -3.069) 3.069 5.831 ( 0.000 0.000 -0.202) 0.202 5.831 ( 0.000 -0.000 -0.202) 0.202 6.159 ( 0.000 -0.000 5.842) 5.842 6.159 ( 0.000 -0.000 5.842) 5.842 6.456 ( 0.000 0.000 -9.795) 9.795 6.518 ( 0.000 0.000 -4.046) 4.046 6.518 ( 0.000 0.000 -4.046) 4.046 6.865 ( 0.000 -0.000 11.361) 11.361 8.278 ( 0.000 0.000 -3.864) 3.864 ======================= Grid point 220 (32/60) ======================= q-point: ( 0.12 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.839 ( 2.547 1.470 22.119) 22.313 1.857 ( 4.005 2.312 21.583) 22.073 2.622 ( -2.603 -1.503 -0.990) 3.164 2.640 ( -0.365 -0.211 -0.741) 0.853 2.737 ( -5.121 -2.957 3.545) 6.894 2.975 ( 1.854 1.071 13.520) 13.688 3.015 ( -1.306 -0.754 -4.715) 4.950 3.102 ( 3.929 2.268 9.560) 10.581 3.699 ( -1.848 -1.067 0.792) 2.276 3.932 ( 2.158 1.246 0.317) 2.512 4.009 ( 8.415 4.859 2.179) 9.958 4.847 ( -16.448 -9.496 -7.159) 20.297 5.036 ( -3.420 -1.975 7.576) 8.543 5.226 ( -9.283 -5.360 -7.152) 12.887 5.271 ( -2.983 -1.722 -8.553) 9.220 5.370 ( 0.725 0.419 9.537) 9.573 5.471 ( -0.943 -0.544 -5.199) 5.312 5.630 ( 4.977 2.873 -0.048) 5.747 5.900 ( 4.673 2.698 -1.060) 5.499 5.929 ( 7.168 4.138 2.292) 8.588 6.152 ( -0.274 -0.158 5.039) 5.049 6.174 ( 1.355 0.782 5.371) 5.594 6.440 ( -3.839 -2.216 -4.640) 6.417 6.513 ( -0.092 -0.053 -4.489) 4.490 6.591 ( 8.106 4.680 -9.154) 13.093 6.913 ( 4.207 2.429 7.020) 8.536 8.208 ( -6.033 -3.483 -2.795) 7.506 ======================= Grid point 221 (33/60) ======================= q-point: ( 0.25 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 201 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.920 ( 4.357 2.516 18.258) 18.938 1.976 ( 6.552 3.783 17.242) 18.829 2.524 ( -5.517 -3.185 -0.133) 6.372 2.619 ( -2.071 -1.196 0.995) 2.590 2.666 ( -0.295 -0.171 1.981) 2.010 2.962 ( -3.171 -1.830 -0.645) 3.717 3.051 ( 4.000 2.309 -2.991) 5.503 3.152 ( 0.416 0.240 11.161) 11.171 3.646 ( -2.782 -1.606 -3.234) 4.559 4.002 ( 4.177 2.412 1.706) 5.116 4.230 ( 9.956 5.748 8.574) 14.341 4.484 ( -14.562 -8.407 -5.082) 17.566 4.926 ( -8.733 -5.042 1.812) 10.245 5.033 ( -4.169 -2.407 1.638) 5.085 5.222 ( -1.366 -0.789 -7.354) 7.521 5.400 ( 1.567 0.905 10.541) 10.695 5.461 ( -0.133 -0.077 -5.912) 5.914 5.664 ( -1.344 -0.776 9.472) 9.598 5.978 ( 0.496 0.286 1.135) 1.272 6.030 ( 1.519 0.877 6.320) 6.558 6.177 ( 2.442 1.410 -0.914) 2.964 6.226 ( 3.664 2.116 3.029) 5.204 6.327 ( -5.111 -2.951 -2.166) 6.287 6.516 ( 0.395 0.228 -5.949) 5.967 6.810 ( 10.539 6.085 -10.195) 15.876 7.033 ( 6.148 3.550 -1.034) 7.174 8.043 ( -8.196 -4.732 -0.887) 9.506 ======================= Grid point 222 (34/60) ======================= q-point: ( 0.38 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.987 ( 1.054 0.609 10.672) 10.741 2.139 ( 8.153 4.707 11.642) 14.973 2.426 ( -3.677 -2.123 2.826) 5.100 2.583 ( -0.461 -0.266 3.638) 3.677 2.685 ( 1.586 0.916 1.446) 2.333 2.871 ( -4.857 -2.804 2.529) 6.152 3.092 ( -1.607 -0.928 -6.435) 6.697 3.176 ( 3.414 1.971 4.478) 5.966 3.586 ( -2.480 -1.432 -7.752) 8.264 4.109 ( 5.293 3.056 3.228) 6.912 4.158 ( -9.670 -5.583 0.843) 11.198 4.451 ( 1.992 1.150 5.665) 6.114 4.765 ( -1.581 -0.913 2.808) 3.349 5.014 ( 0.511 0.295 3.857) 3.902 5.217 ( 1.257 0.726 -2.972) 3.307 5.404 ( -2.265 -1.308 9.427) 9.783 5.465 ( 0.297 0.171 -4.883) 4.895 5.617 ( -1.251 -0.722 16.173) 16.238 5.891 ( -6.346 -3.664 5.767) 9.325 6.041 ( -0.857 -0.495 4.035) 4.154 6.231 ( 2.346 1.354 -4.179) 4.980 6.255 ( -0.279 -0.161 2.011) 2.037 6.306 ( 1.485 0.857 -0.523) 1.792 6.533 ( 1.118 0.645 -6.477) 6.604 7.015 ( 7.478 4.317 -10.304) 13.443 7.151 ( 3.982 2.299 -6.586) 8.032 7.880 ( -5.977 -3.451 0.511) 6.921 ======================= Grid point 223 (35/60) ======================= q-point: (-0.50 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 118 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.989 ( 0.000 0.000 6.363) 6.363 2.301 ( 0.000 0.000 7.216) 7.216 2.324 ( -0.000 -0.000 5.811) 5.811 2.593 ( -0.000 -0.000 5.397) 5.397 2.725 ( 0.000 0.000 3.614) 3.614 2.785 ( -0.000 -0.000 2.640) 2.640 3.062 ( 0.000 0.000 -4.016) 4.016 3.228 ( 0.000 0.000 -1.521) 1.521 3.554 ( 0.000 0.000 -9.958) 9.958 4.043 ( 0.000 0.000 0.882) 0.882 4.192 ( -0.000 -0.000 5.544) 5.544 4.411 ( 0.000 0.000 0.434) 0.434 4.806 ( -0.000 -0.000 9.710) 9.710 5.020 ( 0.000 0.000 -0.548) 0.548 5.283 ( 0.000 0.000 0.883) 0.883 5.312 ( 0.000 0.000 12.947) 12.947 5.467 ( 0.000 0.000 -6.799) 6.799 5.625 ( 0.000 0.000 17.837) 17.837 5.795 ( 0.000 0.000 5.817) 5.817 6.025 ( 0.000 0.000 3.637) 3.637 6.244 ( 0.000 0.000 2.618) 2.618 6.293 ( 0.000 0.000 -1.548) 1.548 6.299 ( -0.000 -0.000 -4.102) 4.102 6.550 ( 0.000 0.000 -6.021) 6.021 7.105 ( 0.000 0.000 -10.037) 10.037 7.194 ( -0.000 -0.000 -8.828) 8.828 7.809 ( -0.000 -0.000 1.179) 1.179 ======================= Grid point 229 (36/60) ======================= q-point: ( 0.12 0.12 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.898 ( 2.740 4.746 19.429) 20.188 1.938 ( 3.428 5.938 18.978) 20.178 2.582 ( -3.132 -5.425 0.233) 6.269 2.594 ( -1.431 -2.479 -0.581) 2.921 2.674 ( -1.109 -1.920 2.805) 3.576 2.973 ( -1.898 -3.287 -2.549) 4.572 3.028 ( 2.414 4.182 2.901) 5.633 3.162 ( 1.628 2.820 9.671) 10.204 3.661 ( -1.634 -2.830 -1.944) 3.802 3.970 ( 1.653 2.863 1.315) 3.558 4.174 ( 6.497 11.253 6.585) 14.567 4.574 ( -9.847 -17.056 -5.162) 20.359 4.933 ( -4.914 -8.511 2.624) 10.172 5.089 ( -2.232 -3.867 -0.984) 4.572 5.284 ( -0.585 -1.013 -5.787) 5.905 5.399 ( 1.417 2.454 8.086) 8.568 5.440 ( -1.042 -1.804 -2.459) 3.223 5.663 ( 0.741 1.283 0.767) 1.668 5.949 ( 0.773 1.340 8.075) 8.222 6.014 ( 1.548 2.681 -0.201) 3.102 6.115 ( -1.696 -2.937 4.591) 5.708 6.245 ( 2.623 4.544 3.026) 6.057 6.391 ( -2.309 -4.000 -2.844) 5.424 6.506 ( 1.288 2.230 -7.562) 7.989 6.738 ( 5.459 9.455 -9.254) 14.312 7.000 ( 3.664 6.346 0.830) 7.374 8.091 ( -4.657 -8.066 -1.372) 9.414 ======================= Grid point 230 (37/60) ======================= q-point: ( 0.25 0.12 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.997 ( 1.785 5.405 13.734) 14.867 2.073 ( 6.030 6.043 14.320) 16.672 2.467 ( -3.201 -3.110 1.740) 4.791 2.547 ( -0.921 -4.571 1.366) 4.859 2.664 ( 1.032 -0.771 1.615) 2.066 2.889 ( -3.152 -5.507 1.400) 6.498 3.116 ( 2.146 4.346 -6.331) 7.973 3.187 ( -0.909 2.809 6.904) 7.508 3.600 ( -2.070 -3.233 -5.946) 7.077 4.044 ( 4.365 2.199 2.659) 5.565 4.252 ( -10.226 -9.908 -0.795) 14.260 4.382 ( 5.564 2.108 8.988) 10.779 4.796 ( -1.951 -2.431 -1.039) 3.286 5.067 ( -1.523 3.795 5.808) 7.103 5.244 ( -3.012 1.326 -3.677) 4.935 5.406 ( -0.169 -1.732 1.552) 2.332 5.461 ( 1.584 1.978 4.351) 5.035 5.662 ( -2.649 1.309 7.957) 8.488 5.957 ( -1.972 -2.244 7.413) 7.992 5.997 ( 0.450 -4.569 2.801) 5.378 6.073 ( 3.278 -7.338 2.062) 8.297 6.269 ( -1.670 -0.498 0.290) 1.766 6.321 ( -1.178 -1.793 -0.945) 2.344 6.606 ( 1.293 10.429 -8.346) 13.420 6.925 ( 7.753 5.592 -9.590) 13.540 7.123 ( 3.672 5.135 -5.066) 8.094 7.932 ( -5.483 -6.332 0.067) 8.376 ======================= Grid point 231 (38/60) ======================= q-point: ( 0.38 0.12 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.027 ( -2.384 3.568 7.178) 8.363 2.244 ( 7.198 5.489 8.723) 12.571 2.406 ( -5.830 0.104 4.338) 7.268 2.506 ( 3.730 -5.912 4.739) 8.445 2.689 ( 3.260 -1.139 2.732) 4.403 2.777 ( -2.736 -6.524 4.003) 8.129 3.128 ( -3.394 3.880 -4.830) 7.064 3.243 ( 1.171 4.566 -1.767) 5.034 3.541 ( -0.693 -3.367 -9.099) 9.727 4.048 ( -3.665 -5.529 -0.749) 6.675 4.147 ( 4.966 1.083 5.027) 7.149 4.368 ( -0.996 -7.490 5.489) 9.339 4.874 ( 1.905 10.950 5.237) 12.287 5.064 ( -4.117 3.592 3.518) 6.498 5.258 ( 3.141 3.373 2.013) 5.029 5.367 ( -3.648 -2.352 4.219) 6.053 5.459 ( -2.100 -0.163 2.958) 3.631 5.659 ( -0.034 4.826 11.826) 12.773 5.829 ( -6.089 -2.848 5.288) 8.553 5.997 ( 2.064 -3.928 4.625) 6.409 6.075 ( 8.407 -13.230 -0.112) 15.675 6.255 ( 0.687 -0.019 -0.081) 0.692 6.290 ( -0.532 -2.499 -1.221) 2.832 6.697 ( -3.934 12.017 -7.598) 14.751 7.069 ( 4.787 1.141 -9.810) 10.975 7.195 ( 0.815 1.844 -8.187) 8.432 7.818 ( -2.380 -2.681 1.017) 3.726 ======================= Grid point 238 (39/60) ======================= q-point: ( 0.25 0.25 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 201 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.099 ( 2.129 3.687 7.585) 8.698 2.180 ( 2.864 4.960 10.414) 11.885 2.426 ( 0.327 0.566 4.143) 4.194 2.487 ( -1.368 -2.369 2.800) 3.914 2.636 ( -0.914 -1.583 2.803) 3.347 2.765 ( -4.088 -7.081 4.729) 9.445 3.181 ( 0.935 1.619 -6.186) 6.462 3.260 ( 2.994 5.186 -1.738) 6.235 3.527 ( -2.484 -4.302 -8.099) 9.501 4.051 ( -4.319 -7.482 -2.909) 9.116 4.104 ( 1.572 2.723 5.408) 6.255 4.337 ( -3.398 -5.885 8.835) 11.146 4.904 ( 6.278 10.874 2.636) 12.830 5.157 ( 2.731 4.731 9.181) 10.684 5.238 ( -1.094 -1.894 1.264) 2.526 5.363 ( -0.521 -0.903 0.010) 1.042 5.525 ( 1.484 2.570 2.664) 3.988 5.703 ( 1.301 2.253 7.920) 8.337 5.849 ( -4.047 -7.010 6.078) 10.123 5.923 ( -3.363 -5.824 -0.464) 6.742 5.935 ( -2.499 -4.329 9.823) 11.022 6.255 ( -0.478 -0.828 -0.602) 1.130 6.275 ( -1.002 -1.736 -1.681) 2.616 6.808 ( 5.125 8.877 -8.826) 13.526 7.013 ( 1.972 3.416 -9.197) 10.007 7.199 ( 1.371 2.375 -7.655) 8.132 7.827 ( -2.423 -4.197 0.874) 4.925 ======================= Grid point 239 (40/60) ======================= q-point: ( 0.38 0.25 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.118 ( -3.288 5.695 5.444) 8.537 2.251 ( 3.094 -5.359 5.537) 8.304 2.449 ( -2.688 4.656 6.523) 8.453 2.459 ( -0.394 0.682 3.988) 4.065 2.644 ( 2.695 -4.667 5.490) 7.693 2.654 ( 1.957 -3.389 5.136) 6.457 3.192 ( -1.187 2.056 -6.407) 6.832 3.337 ( -2.786 4.826 -5.513) 7.839 3.463 ( 2.519 -4.363 -8.435) 9.825 3.969 ( 1.315 -2.277 -1.962) 3.281 4.164 ( -0.583 1.010 6.377) 6.483 4.246 ( 2.515 -4.356 6.915) 8.551 5.081 ( -4.263 7.384 5.632) 10.219 5.123 ( -2.361 4.090 4.231) 6.341 5.254 ( 3.318 -5.747 6.672) 9.410 5.402 ( -3.660 6.340 -0.008) 7.321 5.486 ( -1.899 3.289 4.020) 5.531 5.768 ( -1.472 2.550 9.211) 9.670 5.788 ( -0.119 0.206 2.652) 2.662 5.798 ( 6.347 -10.994 4.446) 13.451 5.907 ( 3.440 -5.958 7.078) 9.870 6.250 ( 0.176 -0.305 -1.046) 1.104 6.256 ( 0.479 -0.829 -2.192) 2.392 6.900 ( -4.934 8.547 -8.661) 13.130 7.046 ( 2.065 -3.577 -9.277) 10.155 7.217 ( -0.344 0.596 -8.507) 8.535 7.786 ( 0.453 -0.785 1.207) 1.509 ======================= Grid point 292 (41/60) ======================= q-point: ( 0.00 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.200 ( 0.000 0.000 14.492) 14.492 2.200 ( 0.000 0.000 14.492) 14.492 2.617 ( 0.000 -0.000 -1.503) 1.503 2.617 ( 0.000 -0.000 -1.503) 1.503 2.845 ( 0.000 -0.000 1.620) 1.620 2.905 ( -0.000 0.000 -5.720) 5.720 2.905 ( -0.000 0.000 -5.720) 5.720 3.642 ( 0.000 -0.000 26.834) 26.834 3.778 ( 0.000 0.000 2.888) 2.888 3.982 ( 0.000 -0.000 7.539) 7.539 3.982 ( 0.000 0.000 7.539) 7.539 4.887 ( 0.000 0.000 -8.133) 8.133 5.068 ( 0.000 0.000 -14.702) 14.702 5.068 ( 0.000 0.000 -14.702) 14.702 5.247 ( 0.000 0.000 8.934) 8.934 5.418 ( 0.000 0.000 -4.405) 4.405 5.418 ( 0.000 -0.000 -4.405) 4.405 5.557 ( 0.000 -0.000 6.763) 6.763 5.831 ( 0.000 0.000 0.192) 0.192 5.831 ( 0.000 0.000 0.192) 0.192 6.201 ( 0.000 0.000 -15.139) 15.139 6.272 ( 0.000 0.000 4.884) 4.884 6.272 ( 0.000 -0.000 4.884) 4.884 6.452 ( 0.000 0.000 -2.440) 2.440 6.452 ( 0.000 0.000 -2.440) 2.440 7.099 ( 0.000 -0.000 10.955) 10.955 8.158 ( 0.000 -0.000 -7.371) 7.371 ======================= Grid point 293 (42/60) ======================= q-point: ( 0.12 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.220 ( 1.777 1.026 14.512) 14.657 2.225 ( 2.062 1.190 14.052) 14.252 2.602 ( -1.781 -1.028 -0.781) 2.199 2.621 ( 0.334 0.193 -0.976) 1.049 2.787 ( -4.207 -2.429 0.647) 4.901 2.890 ( -1.253 -0.723 -5.427) 5.617 2.908 ( 0.346 0.200 -4.653) 4.670 3.548 ( -6.302 -3.638 17.811) 19.240 3.731 ( -4.050 -2.338 2.135) 5.141 4.011 ( 2.489 1.437 7.233) 7.783 4.150 ( 12.176 7.030 10.931) 17.809 4.704 ( -13.576 -7.838 -6.314) 16.900 5.002 ( -5.061 -2.922 -12.047) 13.390 5.054 ( -0.913 -0.527 -12.479) 12.523 5.206 ( -3.172 -1.831 7.879) 8.689 5.364 ( -3.256 -1.880 -4.182) 5.623 5.495 ( 4.295 2.480 1.080) 5.076 5.636 ( 6.924 3.998 2.382) 8.343 5.882 ( 3.806 2.198 -0.618) 4.438 5.956 ( 8.991 5.191 0.429) 10.391 6.223 ( -0.674 -0.389 -2.534) 2.651 6.275 ( 0.216 0.125 4.177) 4.185 6.306 ( 3.427 1.978 -5.953) 7.148 6.436 ( -0.501 -0.289 -3.815) 3.859 6.444 ( 0.158 0.091 -2.755) 2.761 7.087 ( -0.980 -0.566 9.126) 9.196 8.108 ( -4.329 -2.500 -6.383) 8.108 ======================= Grid point 294 (43/60) ======================= q-point: ( 0.25 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 201 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.266 ( 0.498 0.287 14.000) 14.011 2.277 ( 3.290 1.900 12.629) 13.188 2.530 ( -3.637 -2.100 0.768) 4.270 2.626 ( 0.025 0.014 0.008) 0.030 2.717 ( -1.266 -0.731 2.233) 2.669 2.879 ( 0.601 0.347 -7.585) 7.616 2.916 ( 0.401 0.232 -3.505) 3.536 3.396 ( -7.490 -4.324 7.919) 11.726 3.611 ( -6.568 -3.792 -0.240) 7.588 4.085 ( 4.029 2.326 6.041) 7.624 4.394 ( -11.647 -6.724 -3.144) 13.811 4.437 ( 11.209 6.472 9.747) 16.203 4.852 ( -8.122 -4.690 -6.018) 11.144 5.040 ( -0.508 -0.293 -8.982) 9.001 5.166 ( 0.678 0.391 6.403) 6.450 5.316 ( -1.199 -0.692 -4.957) 5.146 5.576 ( 3.254 1.879 6.265) 7.305 5.798 ( 6.528 3.769 3.044) 8.129 5.964 ( 2.676 1.545 -0.779) 3.187 6.117 ( 3.128 1.806 -0.332) 3.627 6.175 ( -1.955 -1.129 2.896) 3.672 6.275 ( -0.096 -0.055 1.182) 1.187 6.320 ( -0.113 -0.065 0.580) 0.595 6.417 ( -0.762 -0.440 -3.656) 3.761 6.578 ( 9.631 5.560 -11.590) 16.063 7.063 ( -1.137 -0.656 3.394) 3.639 7.987 ( -6.188 -3.573 -4.112) 8.244 ======================= Grid point 295 (44/60) ======================= q-point: ( 0.38 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.206 ( -4.464 -2.577 10.196) 11.425 2.361 ( 4.156 2.399 9.894) 10.996 2.496 ( -0.767 -0.443 3.617) 3.724 2.634 ( 1.144 0.661 1.437) 1.952 2.730 ( 2.185 1.261 2.778) 3.753 2.879 ( -1.457 -0.841 -2.792) 3.260 2.955 ( 3.475 2.006 -4.339) 5.910 3.234 ( -6.714 -3.876 0.144) 7.754 3.462 ( -6.410 -3.701 -4.190) 8.505 4.110 ( -5.258 -3.036 -2.398) 6.528 4.243 ( 3.107 1.794 7.788) 8.575 4.578 ( -4.556 -2.630 6.265) 8.181 4.769 ( 5.755 3.323 -2.720) 7.181 5.013 ( -2.343 -1.353 -4.967) 5.656 5.234 ( 4.201 2.426 -0.488) 4.876 5.307 ( 0.724 0.418 -0.985) 1.292 5.628 ( 0.968 0.559 9.797) 9.861 5.905 ( 3.324 1.919 9.548) 10.291 5.928 ( -4.886 -2.821 0.377) 5.654 6.132 ( -1.574 -0.909 1.513) 2.365 6.158 ( 2.094 1.209 -1.223) 2.710 6.296 ( 0.873 0.504 2.622) 2.809 6.324 ( -0.350 -0.202 2.233) 2.270 6.419 ( 0.989 0.571 -4.510) 4.653 6.782 ( 8.095 4.674 -12.191) 15.362 7.036 ( -1.485 -0.858 -4.574) 4.885 7.863 ( -4.526 -2.613 -1.847) 5.543 ======================= Grid point 296 (45/60) ======================= q-point: (-0.50 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 118 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.148 ( 0.000 0.000 8.886) 8.886 2.442 ( 0.000 0.000 5.530) 5.530 2.454 ( -0.000 -0.000 6.923) 6.923 2.654 ( -0.000 -0.000 1.552) 1.552 2.788 ( 0.000 0.000 1.469) 1.469 2.833 ( -0.000 -0.000 1.978) 1.978 3.017 ( 0.000 0.000 0.420) 0.420 3.143 ( -0.000 -0.000 -6.693) 6.693 3.378 ( 0.000 0.000 -7.219) 7.219 4.032 ( 0.000 0.000 -1.542) 1.542 4.339 ( -0.000 -0.000 8.675) 8.675 4.457 ( 0.000 0.000 4.556) 4.556 4.913 ( -0.000 -0.000 -6.325) 6.325 4.934 ( 0.000 0.000 0.211) 0.211 5.274 ( 0.000 0.000 -11.528) 11.528 5.347 ( -0.000 -0.000 7.110) 7.110 5.623 ( 0.000 0.000 14.541) 14.541 5.857 ( 0.000 0.000 1.074) 1.074 5.950 ( 0.000 0.000 11.927) 11.927 6.094 ( 0.000 0.000 1.873) 1.873 6.211 ( 0.000 0.000 -3.209) 3.209 6.286 ( 0.000 0.000 1.507) 1.507 6.321 ( 0.000 0.000 4.850) 4.850 6.436 ( 0.000 0.000 -4.957) 4.957 6.891 ( 0.000 0.000 -10.647) 10.647 7.004 ( -0.000 -0.000 -9.648) 9.648 7.810 ( -0.000 -0.000 -0.830) 0.830 ======================= Grid point 302 (46/60) ======================= q-point: ( 0.12 0.12 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.253 ( 1.298 2.248 14.433) 14.664 2.269 ( 1.877 3.251 13.006) 13.537 2.582 ( -2.120 -3.673 0.117) 4.242 2.589 ( -0.750 -1.298 0.206) 1.513 2.728 ( -1.419 -2.458 1.820) 3.371 2.892 ( -0.400 -0.693 -5.104) 5.167 2.898 ( 0.534 0.925 -6.064) 6.157 3.446 ( -3.810 -6.600 10.105) 12.657 3.648 ( -3.574 -6.191 0.543) 7.169 4.055 ( 1.780 3.083 6.674) 7.564 4.362 ( 7.788 13.490 10.034) 18.529 4.476 ( -8.159 -14.132 -3.917) 16.782 4.872 ( -4.817 -8.343 -6.490) 11.616 5.084 ( 0.751 1.300 -12.071) 12.164 5.148 ( -0.421 -0.730 4.885) 4.957 5.381 ( -0.279 -0.483 -0.993) 1.139 5.525 ( 1.420 2.460 2.553) 3.820 5.703 ( 2.571 4.453 3.514) 6.227 5.996 ( 2.855 4.945 -1.576) 5.923 6.066 ( 3.528 6.110 3.018) 7.674 6.195 ( -1.541 -2.668 2.807) 4.168 6.300 ( 1.087 1.883 1.905) 2.891 6.322 ( -0.540 -0.934 -4.603) 4.728 6.391 ( -0.714 -1.236 -3.255) 3.554 6.533 ( 4.536 7.856 -9.418) 13.077 7.070 ( -0.618 -1.071 5.228) 5.373 8.023 ( -3.478 -6.024 -4.775) 8.437 ======================= Grid point 303 (47/60) ======================= q-point: ( 0.25 0.12 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.268 ( -3.029 0.151 11.525) 11.917 2.336 ( 2.505 3.656 11.339) 12.174 2.511 ( -1.084 0.045 2.753) 2.959 2.582 ( 1.821 -3.418 2.243) 4.475 2.706 ( 0.671 -0.734 2.463) 2.656 2.874 ( -0.503 -1.670 -3.438) 3.855 2.942 ( 2.093 3.228 -7.346) 8.292 3.306 ( -6.010 -4.993 2.310) 8.148 3.509 ( -5.265 -6.676 -2.633) 8.901 4.105 ( 0.661 -2.082 1.361) 2.573 4.247 ( -4.140 -5.152 3.671) 7.561 4.581 ( 2.884 3.563 8.172) 9.370 4.747 ( 0.156 -0.357 -2.970) 2.995 5.090 ( -2.940 3.596 -9.200) 10.306 5.190 ( 3.454 2.532 1.329) 4.484 5.342 ( -3.483 2.077 0.547) 4.092 5.594 ( 4.456 -0.155 5.328) 6.948 5.811 ( 6.132 1.529 5.475) 8.361 5.995 ( -4.712 -1.704 0.978) 5.105 6.113 ( 0.345 -2.744 3.643) 4.574 6.157 ( -1.135 -0.864 4.350) 4.578 6.276 ( -0.934 0.134 1.318) 1.621 6.321 ( 0.886 -2.801 0.801) 3.045 6.453 ( 2.009 7.812 -6.244) 10.200 6.703 ( 6.876 6.419 -11.753) 15.054 7.050 ( -0.906 -0.589 -2.031) 2.300 7.902 ( -4.195 -4.891 -2.594) 6.946 ======================= Grid point 304 (48/60) ======================= q-point: ( 0.38 0.12 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.193 ( -4.287 1.334 8.752) 9.836 2.419 ( 3.466 2.426 7.911) 8.971 2.499 ( -3.146 1.254 4.270) 5.450 2.596 ( 3.500 -3.616 4.856) 6.993 2.744 ( 4.003 0.164 2.195) 4.568 2.831 ( -1.595 -3.777 0.790) 4.175 3.019 ( 2.321 3.731 -4.736) 6.461 3.180 ( -4.518 -1.573 -4.798) 6.775 3.378 ( -2.658 -4.851 -6.657) 8.656 4.012 ( -1.467 -5.884 -2.217) 6.457 4.291 ( 4.982 2.461 9.008) 10.584 4.489 ( -5.100 -5.239 6.669) 9.896 4.897 ( 5.291 9.301 -3.180) 11.163 5.039 ( -7.283 2.964 -5.127) 9.387 5.255 ( 1.693 -0.497 -9.125) 9.294 5.350 ( 0.863 3.768 6.736) 7.766 5.646 ( 1.045 0.916 10.746) 10.835 5.864 ( -3.055 -3.311 1.991) 4.926 5.914 ( 2.636 -0.323 6.644) 7.155 6.098 ( 0.822 -3.021 2.945) 4.298 6.121 ( 0.748 -3.172 5.379) 6.289 6.271 ( 0.454 -1.832 2.614) 3.224 6.308 ( 1.035 -2.391 3.890) 4.682 6.536 ( -2.734 9.634 -7.977) 12.803 6.852 ( 5.136 2.026 -11.267) 12.547 7.022 ( -1.756 -0.507 -8.677) 8.868 7.815 ( -1.718 -2.129 -1.020) 2.919 ======================= Grid point 311 (49/60) ======================= q-point: ( 0.25 0.25 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 201 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.266 ( -0.357 -0.619 8.025) 8.057 2.377 ( 0.142 0.246 8.901) 8.906 2.528 ( 1.055 1.828 6.458) 6.794 2.559 ( 0.768 1.330 4.007) 4.291 2.695 ( 0.111 0.192 2.955) 2.964 2.825 ( -2.025 -3.508 0.464) 4.077 3.016 ( 2.264 3.921 -8.181) 9.350 3.218 ( -2.079 -3.601 -4.142) 5.869 3.375 ( -3.999 -6.926 -6.219) 10.131 3.991 ( -3.761 -6.514 -2.670) 7.981 4.259 ( 2.278 3.946 9.726) 10.740 4.506 ( -3.837 -6.646 7.950) 11.050 4.901 ( 6.359 11.014 -2.662) 12.993 5.140 ( 0.616 1.067 -9.620) 9.699 5.229 ( 0.039 0.067 -6.090) 6.090 5.387 ( 1.953 3.383 8.220) 9.101 5.591 ( 0.299 0.518 3.576) 3.625 5.864 ( -0.124 -0.215 5.131) 5.137 5.927 ( -0.845 -1.464 2.571) 3.077 6.044 ( -1.487 -2.576 10.551) 10.962 6.126 ( -1.682 -2.913 6.620) 7.425 6.263 ( -0.765 -1.324 1.374) 2.056 6.271 ( -1.035 -1.793 3.549) 4.109 6.623 ( 4.630 8.019 -9.073) 12.964 6.802 ( 2.182 3.779 -11.340) 12.151 7.036 ( -0.593 -1.028 -8.138) 8.224 7.820 ( -1.888 -3.271 -1.202) 3.963 ======================= Grid point 312 (50/60) ======================= q-point: ( 0.38 0.25 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.254 ( -2.671 4.626 7.660) 9.339 2.377 ( 3.138 -5.435 6.635) 9.133 2.554 ( 0.281 -0.486 5.845) 5.872 2.577 ( -3.075 5.325 5.672) 8.366 2.743 ( 1.980 -3.430 4.112) 5.709 2.744 ( 0.889 -1.540 3.085) 3.561 3.059 ( -0.197 0.340 -6.504) 6.516 3.192 ( -1.574 2.726 -8.596) 9.154 3.288 ( 2.427 -4.204 -8.451) 9.746 3.924 ( 1.522 -2.636 -2.215) 3.764 4.331 ( -0.962 1.666 9.979) 10.162 4.409 ( 1.666 -2.885 9.242) 9.824 5.073 ( -3.505 6.070 -6.077) 9.277 5.097 ( -2.523 4.371 -5.702) 7.615 5.215 ( 2.214 -3.835 -8.236) 9.351 5.442 ( -3.380 5.855 5.502) 8.717 5.603 ( 3.433 -5.946 5.925) 9.069 5.801 ( 1.141 -1.975 -0.118) 2.284 5.957 ( -2.723 4.716 8.274) 9.906 6.046 ( 1.406 -2.435 16.519) 16.756 6.067 ( 1.520 -2.632 5.717) 6.475 6.241 ( 0.418 -0.724 2.030) 2.196 6.257 ( 1.323 -2.292 2.548) 3.674 6.708 ( -4.340 7.517 -9.997) 13.239 6.839 ( 1.847 -3.199 -10.788) 11.403 7.021 ( -0.140 0.242 -10.855) 10.858 7.788 ( 0.403 -0.697 -0.684) 1.056 ======================= Grid point 365 (51/60) ======================= q-point: ( 0.00 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.395 ( 0.000 -0.000 4.648) 4.648 2.395 ( 0.000 0.000 4.648) 4.648 2.592 ( 0.000 0.000 -0.693) 0.693 2.592 ( 0.000 -0.000 -0.693) 0.693 2.820 ( 0.000 0.000 -2.279) 2.279 2.820 ( 0.000 0.000 -2.279) 2.279 2.869 ( 0.000 0.000 0.659) 0.659 3.825 ( 0.000 0.000 1.404) 1.404 4.023 ( 0.000 0.000 9.666) 9.666 4.176 ( 0.000 -0.000 8.949) 8.949 4.176 ( 0.000 0.000 8.949) 8.949 4.765 ( 0.000 0.000 -3.280) 3.280 4.778 ( 0.000 0.000 -11.188) 11.188 4.778 ( 0.000 -0.000 -11.188) 11.188 5.345 ( 0.000 0.000 -2.107) 2.107 5.345 ( 0.000 0.000 -2.107) 2.107 5.486 ( 0.000 0.000 14.637) 14.637 5.649 ( 0.000 0.000 2.248) 2.248 5.835 ( 0.000 0.000 0.155) 0.155 5.835 ( 0.000 0.000 0.155) 0.155 5.854 ( 0.000 0.000 -17.814) 17.814 6.352 ( 0.000 -0.000 2.772) 2.772 6.352 ( -0.000 0.000 2.772) 2.772 6.412 ( 0.000 -0.000 -1.671) 1.671 6.412 ( 0.000 0.000 -1.671) 1.671 7.280 ( 0.000 0.000 5.599) 5.599 8.018 ( 0.000 -0.000 -4.810) 4.810 ======================= Grid point 366 (52/60) ======================= q-point: ( 0.12 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.413 ( 1.323 0.764 4.663) 4.907 2.423 ( 2.625 1.515 4.942) 5.797 2.596 ( 0.136 0.079 0.196) 0.252 2.606 ( 1.141 0.659 -0.362) 1.366 2.735 ( -4.910 -2.835 -2.956) 6.394 2.806 ( -1.350 -0.780 -2.728) 3.142 2.895 ( 0.402 0.232 1.239) 1.323 3.769 ( -5.034 -2.906 1.233) 5.942 3.793 ( -13.512 -7.801 6.422) 16.872 4.190 ( 1.092 0.630 7.914) 8.014 4.367 ( 9.855 5.690 7.916) 13.862 4.613 ( -10.710 -6.183 -1.906) 12.513 4.760 ( -1.118 -0.646 -9.509) 9.596 4.800 ( 1.822 1.052 -10.035) 10.253 5.260 ( -6.330 -3.655 -1.557) 7.474 5.428 ( 2.969 1.714 3.576) 4.954 5.514 ( 5.046 2.914 7.854) 9.780 5.694 ( 4.014 2.317 1.786) 4.967 5.872 ( 3.238 1.870 -0.950) 3.858 5.901 ( 6.689 3.862 -9.550) 12.283 6.016 ( 10.755 6.209 -4.845) 13.330 6.323 ( -2.727 -1.574 1.678) 3.568 6.346 ( -0.789 -0.455 2.573) 2.730 6.388 ( -1.696 -0.979 -1.770) 2.640 6.407 ( -0.092 -0.053 -1.022) 1.028 7.243 ( -3.357 -1.938 4.890) 6.240 7.986 ( -2.780 -1.605 -4.169) 5.261 ======================= Grid point 367 (53/60) ======================= q-point: ( 0.25 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 201 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.433 ( -0.438 -0.253 4.024) 4.056 2.501 ( 3.765 2.174 5.512) 7.020 2.565 ( -3.069 -1.772 4.151) 5.459 2.628 ( 0.767 0.443 0.158) 0.899 2.690 ( 1.919 1.108 -4.501) 5.016 2.771 ( -0.758 -0.438 -3.571) 3.676 2.891 ( -0.341 -0.197 1.286) 1.345 3.488 ( -13.825 -7.982 1.766) 16.062 3.618 ( -8.552 -4.937 0.399) 9.883 4.192 ( -2.786 -1.608 2.585) 4.127 4.391 ( -4.540 -2.621 3.045) 6.062 4.580 ( 7.518 4.340 3.962) 9.542 4.742 ( -0.838 -0.484 -3.844) 3.963 4.849 ( 2.310 1.334 -7.667) 8.118 5.118 ( -5.838 -3.370 -4.158) 7.920 5.456 ( 1.158 0.669 9.493) 9.586 5.665 ( 6.652 3.841 3.312) 8.365 5.810 ( 5.794 3.345 -1.174) 6.792 5.953 ( 3.478 2.008 -0.247) 4.023 6.075 ( 7.726 4.461 -3.881) 9.729 6.228 ( 1.401 0.809 1.528) 2.225 6.253 ( 2.273 1.312 -2.504) 3.628 6.308 ( -1.647 -0.951 -1.360) 2.338 6.374 ( 0.461 0.266 -0.286) 0.604 6.427 ( 2.820 1.628 -2.293) 3.983 7.135 ( -6.394 -3.691 2.594) 7.825 7.908 ( -4.058 -2.343 -2.672) 5.394 ======================= Grid point 368 (54/60) ======================= q-point: ( 0.38 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.364 ( -4.383 -2.531 4.275) 6.625 2.537 ( 0.358 0.207 6.777) 6.790 2.547 ( 0.205 0.118 1.174) 1.198 2.652 ( 1.351 0.780 0.347) 1.598 2.762 ( 4.178 2.412 -1.535) 5.063 2.823 ( 4.222 2.438 -0.855) 4.950 2.897 ( 1.986 1.147 -0.872) 2.453 3.205 ( -11.536 -6.661 -2.037) 13.476 3.412 ( -9.575 -5.528 -0.943) 11.096 4.068 ( -5.720 -3.303 -1.206) 6.714 4.415 ( 4.496 2.596 7.095) 8.792 4.672 ( -3.074 -1.775 0.159) 3.553 4.748 ( 4.715 2.722 3.998) 6.755 4.881 ( 0.122 0.071 -5.320) 5.322 5.033 ( -1.669 -0.964 -10.162) 10.344 5.488 ( 1.435 0.828 7.570) 7.749 5.786 ( 4.500 2.598 5.215) 7.362 5.903 ( 1.461 0.843 -1.428) 2.210 6.000 ( 1.187 0.685 0.005) 1.371 6.144 ( -3.211 -1.854 -0.841) 3.802 6.187 ( 2.308 1.332 5.544) 6.151 6.307 ( 0.859 0.496 -4.727) 4.830 6.340 ( 0.992 0.573 1.132) 1.610 6.424 ( 4.914 2.837 4.224) 7.074 6.553 ( 7.550 4.359 -8.693) 12.312 6.969 ( -8.581 -4.954 -1.844) 10.079 7.826 ( -2.982 -1.721 -1.239) 3.659 ======================= Grid point 369 (55/60) ======================= q-point: (-0.50 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 118 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.308 ( 0.000 0.000 5.100) 5.100 2.541 ( 0.000 0.000 1.481) 1.481 2.548 ( -0.000 -0.000 4.440) 4.440 2.669 ( 0.000 0.000 -0.024) 0.024 2.842 ( -0.000 -0.000 4.245) 4.245 2.853 ( 0.000 0.000 -0.479) 0.479 2.995 ( 0.000 0.000 -5.513) 5.513 3.023 ( -0.000 -0.000 -1.357) 1.357 3.270 ( 0.000 0.000 -2.721) 2.721 4.001 ( 0.000 0.000 -1.003) 1.003 4.513 ( -0.000 -0.000 6.361) 6.361 4.580 ( 0.000 0.000 6.079) 6.079 4.841 ( -0.000 -0.000 1.084) 1.084 4.850 ( 0.000 0.000 -5.644) 5.644 5.022 ( 0.000 0.000 -11.789) 11.789 5.506 ( 0.000 0.000 5.585) 5.585 5.867 ( -0.000 -0.000 0.143) 0.143 5.873 ( 0.000 0.000 9.353) 9.353 6.025 ( 0.000 0.000 -3.004) 3.004 6.098 ( -0.000 -0.000 -0.566) 0.566 6.219 ( -0.000 -0.000 2.515) 2.515 6.317 ( 0.000 0.000 -3.834) 3.834 6.343 ( 0.000 0.000 2.777) 2.777 6.495 ( -0.000 -0.000 8.520) 8.520 6.702 ( 0.000 0.000 -6.402) 6.402 6.807 ( -0.000 -0.000 -8.802) 8.802 7.791 ( 0.000 0.000 -0.663) 0.663 ======================= Grid point 375 (56/60) ======================= q-point: ( 0.12 0.12 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.454 ( 0.784 1.358 4.781) 5.032 2.454 ( 1.609 2.787 4.657) 5.660 2.603 ( -0.668 -1.156 2.433) 2.775 2.608 ( 0.453 0.784 1.636) 1.870 2.685 ( -0.072 -0.124 -4.726) 4.728 2.788 ( -0.800 -1.386 -4.167) 4.463 2.878 ( -1.010 -1.749 1.961) 2.815 3.571 ( -8.041 -13.927 2.761) 16.317 3.665 ( -4.530 -7.846 0.701) 9.087 4.195 ( -0.717 -1.242 4.757) 4.969 4.446 ( -4.744 -8.216 1.550) 9.613 4.518 ( 4.906 8.497 4.583) 10.829 4.742 ( -0.340 -0.589 -4.819) 4.867 4.838 ( 1.410 2.442 -9.797) 10.195 5.171 ( -2.735 -4.737 -1.269) 5.615 5.510 ( 0.717 1.242 10.386) 10.485 5.536 ( 2.632 4.558 -0.284) 5.271 5.772 ( 3.353 5.808 2.201) 7.058 5.962 ( 2.884 4.995 -1.268) 5.906 6.025 ( 4.970 8.609 -7.717) 12.585 6.181 ( 5.491 9.511 -1.704) 11.113 6.268 ( -2.158 -3.738 0.500) 4.345 6.318 ( -1.409 -2.440 0.214) 2.826 6.366 ( -0.219 -0.379 -0.011) 0.437 6.420 ( 0.981 1.700 -2.009) 2.809 7.171 ( -3.256 -5.640 3.379) 7.337 7.931 ( -2.275 -3.940 -3.109) 5.511 ======================= Grid point 376 (57/60) ======================= q-point: ( 0.25 0.12 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.417 ( -3.729 -1.879 3.216) 5.271 2.518 ( 2.310 1.372 4.364) 5.125 2.589 ( -2.291 3.152 5.958) 7.119 2.641 ( 2.198 1.373 2.868) 3.865 2.725 ( 2.395 2.092 -2.799) 4.236 2.774 ( 1.921 0.101 -4.764) 5.138 2.858 ( 1.500 -2.193 0.009) 2.657 3.300 ( -9.658 -11.003 -1.591) 14.726 3.484 ( -7.361 -8.943 -0.323) 11.587 4.094 ( -4.615 -7.842 -0.903) 9.144 4.398 ( 1.484 2.921 7.807) 8.467 4.660 ( 3.430 3.136 -0.524) 4.677 4.742 ( 0.536 1.964 2.974) 3.604 4.883 ( 1.150 1.805 -8.718) 8.977 5.085 ( -4.290 -0.610 -5.646) 7.117 5.504 ( -1.896 3.476 7.638) 8.604 5.665 ( 9.236 -2.207 2.196) 9.747 5.891 ( 3.206 6.107 2.233) 7.250 5.996 ( -1.623 -1.350 -0.603) 2.196 6.167 ( 0.606 1.408 -1.043) 1.854 6.192 ( -0.243 1.516 3.563) 3.880 6.299 ( 1.459 1.454 -1.453) 2.520 6.339 ( 3.550 4.095 -0.409) 5.434 6.378 ( 1.392 1.439 0.066) 2.003 6.493 ( 4.547 4.658 -6.550) 9.234 7.033 ( -6.014 -6.965 -0.087) 9.203 7.851 ( -2.773 -3.293 -1.694) 4.626 ======================= Grid point 377 (58/60) ======================= q-point: ( 0.38 0.12 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 352 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.345 ( -3.333 0.876 4.682) 5.814 2.537 ( 0.015 -0.682 2.850) 2.931 2.585 ( -1.813 3.921 4.535) 6.263 2.681 ( 0.064 2.119 1.133) 2.404 2.786 ( 3.649 -1.697 2.942) 4.985 2.826 ( 3.196 -0.645 -0.880) 3.378 2.931 ( 6.685 2.701 -3.069) 7.836 3.070 ( -7.034 -6.879 -4.989) 11.031 3.283 ( -5.487 -7.666 -2.264) 9.696 3.975 ( -0.862 -5.659 -1.071) 5.824 4.487 ( 3.746 4.209 8.341) 10.066 4.635 ( -4.363 -1.172 6.460) 7.883 4.828 ( 2.952 5.063 -2.301) 6.297 4.892 ( -2.098 0.970 -6.711) 7.097 5.035 ( -1.706 0.702 -9.437) 9.615 5.511 ( -0.474 1.429 5.512) 5.714 5.789 ( 8.328 -2.078 2.612) 8.972 5.904 ( -3.241 -5.791 2.295) 7.022 5.978 ( 0.503 3.548 1.145) 3.762 6.114 ( -1.979 -0.697 -0.384) 2.133 6.245 ( -0.034 2.709 5.795) 6.397 6.343 ( 0.898 1.648 2.498) 3.125 6.379 ( -2.302 4.760 -5.589) 7.694 6.465 ( 4.125 1.385 8.628) 9.663 6.631 ( 7.069 2.904 -9.453) 12.156 6.854 ( -6.874 -6.502 -6.595) 11.533 7.793 ( -1.083 -1.547 -0.758) 2.034 ======================= Grid point 384 (59/60) ======================= q-point: ( 0.25 0.25 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 201 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.391 ( -0.179 -0.310 3.521) 3.539 2.531 ( -0.737 -1.277 5.008) 5.220 2.644 ( 1.387 2.402 4.691) 5.450 2.682 ( 1.141 1.976 7.081) 7.440 2.752 ( 0.664 1.150 1.601) 2.080 2.771 ( 0.484 0.838 -5.282) 5.369 2.877 ( 2.517 4.360 -4.064) 6.470 3.098 ( -5.455 -9.449 -6.067) 12.484 3.293 ( -6.104 -10.573 -1.772) 12.337 3.951 ( -3.532 -6.117 -1.125) 7.153 4.478 ( 2.914 5.047 9.930) 11.513 4.666 ( -1.132 -1.961 6.910) 7.272 4.832 ( 3.361 5.821 -3.292) 7.485 4.911 ( 0.633 1.097 -10.400) 10.477 5.070 ( -0.685 -1.186 -6.492) 6.635 5.557 ( 0.597 1.035 5.619) 5.745 5.645 ( 0.871 1.508 1.409) 2.240 5.895 ( -3.938 -6.821 0.249) 7.881 6.019 ( 3.086 5.345 3.365) 7.029 6.132 ( -1.024 -1.774 -0.208) 2.058 6.281 ( 2.379 4.120 9.837) 10.927 6.316 ( 0.588 1.019 3.957) 4.128 6.409 ( 1.583 2.741 3.846) 4.981 6.449 ( 2.817 4.880 -7.465) 9.353 6.578 ( 2.190 3.792 -8.131) 9.235 6.881 ( -4.880 -8.452 -5.898) 11.403 7.795 ( -1.324 -2.294 -0.851) 2.782 ======================= Grid point 385 (60/60) ======================= q-point: ( 0.38 0.25 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 6.10e-05 6.10e-05 6.10e-05 Number of triplets: 200 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.397 ( -2.314 4.008 4.854) 6.707 2.500 ( 1.921 -3.327 4.350) 5.804 2.673 ( -2.382 4.126 3.392) 5.849 2.694 ( 0.848 -1.469 6.736) 6.946 2.762 ( -1.191 2.062 -1.110) 2.627 2.809 ( 1.174 -2.033 2.392) 3.352 2.937 ( 1.905 -3.300 -5.015) 6.299 3.013 ( -1.443 2.499 -7.314) 7.863 3.145 ( 3.419 -5.922 -4.429) 8.147 3.889 ( 1.518 -2.630 -0.995) 3.196 4.555 ( -1.499 2.596 10.567) 10.984 4.619 ( 0.531 -0.920 10.521) 10.574 4.909 ( -0.938 1.625 -10.521) 10.687 4.912 ( -0.953 1.650 -9.204) 9.399 5.054 ( -0.615 1.065 -4.650) 4.810 5.556 ( -2.265 3.923 3.745) 5.877 5.693 ( 4.489 -7.775 2.439) 9.303 5.799 ( 1.209 -2.094 -0.051) 2.419 6.075 ( -2.089 3.618 2.878) 5.073 6.111 ( -0.021 0.036 0.178) 0.182 6.303 ( -2.379 4.121 8.393) 9.648 6.356 ( 0.199 -0.344 7.130) 7.141 6.433 ( 0.630 -1.091 10.491) 10.566 6.511 ( -2.597 4.497 -5.358) 7.462 6.623 ( 2.173 -3.764 -9.225) 10.198 6.770 ( 0.802 -1.390 -13.563) 13.658 7.772 ( 0.334 -0.578 -0.555) 0.868 =================== 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 3/19008 10.0 2697.005 2697.005 1467.409 -0.000 0.000 -0.000 3/19008 20.0 338.269 338.269 303.285 0.000 -0.000 -0.000 3/19008 30.0 100.200 100.200 99.226 0.000 -0.000 -0.000 3/19008 40.0 45.866 45.866 47.775 -0.000 -0.000 -0.000 3/19008 50.0 26.630 26.630 28.768 -0.000 -0.000 -0.000 3/19008 60.0 17.917 17.917 19.945 -0.000 -0.000 -0.000 3/19008 70.0 13.277 13.277 15.147 -0.000 -0.000 -0.000 3/19008 80.0 10.500 10.500 12.218 -0.000 -0.000 -0.000 3/19008 90.0 8.685 8.685 10.267 -0.000 -0.000 -0.000 3/19008 100.0 7.417 7.417 8.880 -0.000 -0.000 -0.000 3/19008 110.0 6.485 6.485 7.843 -0.000 -0.000 -0.000 3/19008 120.0 5.770 5.770 7.036 -0.000 -0.000 -0.000 3/19008 130.0 5.205 5.205 6.389 -0.000 -0.000 -0.000 3/19008 140.0 4.746 4.746 5.858 -0.000 -0.000 -0.000 3/19008 150.0 4.366 4.366 5.413 -0.000 -0.000 -0.000 3/19008 160.0 4.045 4.045 5.034 -0.000 -0.000 -0.000 3/19008 170.0 3.770 3.770 4.707 -0.000 -0.000 -0.000 3/19008 180.0 3.532 3.532 4.422 -0.000 -0.000 -0.000 3/19008 190.0 3.323 3.323 4.170 -0.000 -0.000 -0.000 3/19008 200.0 3.139 3.139 3.947 -0.000 -0.000 -0.000 3/19008 210.0 2.974 2.974 3.747 -0.000 -0.000 -0.000 3/19008 220.0 2.827 2.827 3.567 -0.000 -0.000 -0.000 3/19008 230.0 2.694 2.694 3.404 -0.000 -0.000 -0.000 3/19008 240.0 2.574 2.574 3.255 -0.000 -0.000 -0.000 3/19008 250.0 2.464 2.464 3.120 -0.000 -0.000 -0.000 3/19008 260.0 2.363 2.363 2.995 -0.000 -0.000 -0.000 3/19008 270.0 2.270 2.270 2.880 -0.000 -0.000 -0.000 3/19008 280.0 2.185 2.185 2.774 -0.000 -0.000 -0.000 3/19008 290.0 2.106 2.106 2.675 -0.000 -0.000 -0.000 3/19008 300.0 2.032 2.032 2.583 -0.000 -0.000 -0.000 3/19008 310.0 1.964 1.964 2.498 -0.000 -0.000 -0.000 3/19008 320.0 1.900 1.900 2.418 -0.000 -0.000 -0.000 3/19008 330.0 1.840 1.840 2.343 -0.000 -0.000 -0.000 3/19008 340.0 1.784 1.784 2.273 -0.000 -0.000 -0.000 3/19008 350.0 1.732 1.732 2.206 -0.000 -0.000 -0.000 3/19008 360.0 1.682 1.682 2.144 -0.000 -0.000 -0.000 3/19008 370.0 1.635 1.635 2.085 -0.000 -0.000 -0.000 3/19008 380.0 1.591 1.591 2.029 -0.000 -0.000 -0.000 3/19008 390.0 1.549 1.549 1.976 -0.000 -0.000 -0.000 3/19008 400.0 1.509 1.509 1.926 -0.000 -0.000 -0.000 3/19008 410.0 1.472 1.472 1.879 -0.000 -0.000 -0.000 3/19008 420.0 1.436 1.436 1.833 -0.000 -0.000 -0.000 3/19008 430.0 1.402 1.402 1.790 -0.000 -0.000 -0.000 3/19008 440.0 1.369 1.369 1.749 -0.000 -0.000 -0.000 3/19008 450.0 1.338 1.338 1.710 -0.000 -0.000 -0.000 3/19008 460.0 1.309 1.309 1.672 -0.000 -0.000 -0.000 3/19008 470.0 1.280 1.280 1.636 -0.000 -0.000 -0.000 3/19008 480.0 1.253 1.253 1.602 -0.000 -0.000 -0.000 3/19008 490.0 1.227 1.227 1.569 -0.000 -0.000 -0.000 3/19008 500.0 1.202 1.202 1.537 -0.000 -0.000 -0.000 3/19008 510.0 1.178 1.178 1.507 -0.000 -0.000 -0.000 3/19008 520.0 1.155 1.155 1.477 -0.000 -0.000 -0.000 3/19008 530.0 1.133 1.133 1.449 -0.000 -0.000 -0.000 3/19008 540.0 1.112 1.112 1.422 -0.000 -0.000 -0.000 3/19008 550.0 1.091 1.091 1.396 -0.000 -0.000 -0.000 3/19008 560.0 1.072 1.072 1.371 -0.000 -0.000 -0.000 3/19008 570.0 1.053 1.053 1.347 -0.000 -0.000 -0.000 3/19008 580.0 1.034 1.034 1.324 -0.000 -0.000 -0.000 3/19008 590.0 1.017 1.017 1.301 -0.000 -0.000 -0.000 3/19008 600.0 0.999 0.999 1.279 -0.000 -0.000 -0.000 3/19008 610.0 0.983 0.983 1.258 -0.000 -0.000 -0.000 3/19008 620.0 0.967 0.967 1.238 -0.000 -0.000 -0.000 3/19008 630.0 0.951 0.951 1.218 -0.000 -0.000 -0.000 3/19008 640.0 0.936 0.936 1.199 -0.000 -0.000 -0.000 3/19008 650.0 0.922 0.922 1.180 -0.000 -0.000 -0.000 3/19008 660.0 0.908 0.908 1.162 -0.000 -0.000 -0.000 3/19008 670.0 0.894 0.894 1.145 -0.000 -0.000 -0.000 3/19008 680.0 0.881 0.881 1.128 -0.000 -0.000 -0.000 3/19008 690.0 0.868 0.868 1.112 -0.000 -0.000 -0.000 3/19008 700.0 0.855 0.855 1.096 -0.000 -0.000 -0.000 3/19008 710.0 0.843 0.843 1.080 -0.000 -0.000 -0.000 3/19008 720.0 0.831 0.831 1.065 -0.000 -0.000 -0.000 3/19008 730.0 0.820 0.820 1.051 -0.000 -0.000 -0.000 3/19008 740.0 0.809 0.809 1.036 -0.000 -0.000 -0.000 3/19008 750.0 0.798 0.798 1.022 -0.000 -0.000 -0.000 3/19008 760.0 0.787 0.787 1.009 -0.000 -0.000 -0.000 3/19008 770.0 0.777 0.777 0.996 -0.000 -0.000 -0.000 3/19008 780.0 0.767 0.767 0.983 -0.000 -0.000 -0.000 3/19008 790.0 0.757 0.757 0.970 -0.000 -0.000 -0.000 3/19008 800.0 0.748 0.748 0.958 -0.000 -0.000 -0.000 3/19008 810.0 0.739 0.739 0.946 -0.000 -0.000 -0.000 3/19008 820.0 0.729 0.729 0.935 -0.000 -0.000 -0.000 3/19008 830.0 0.721 0.721 0.924 -0.000 -0.000 -0.000 3/19008 840.0 0.712 0.712 0.913 -0.000 -0.000 -0.000 3/19008 850.0 0.704 0.704 0.902 -0.000 -0.000 -0.000 3/19008 860.0 0.695 0.695 0.891 -0.000 -0.000 -0.000 3/19008 870.0 0.687 0.687 0.881 -0.000 -0.000 -0.000 3/19008 880.0 0.679 0.679 0.871 -0.000 -0.000 -0.000 3/19008 890.0 0.672 0.672 0.861 -0.000 -0.000 -0.000 3/19008 900.0 0.664 0.664 0.852 -0.000 -0.000 -0.000 3/19008 910.0 0.657 0.657 0.842 -0.000 -0.000 -0.000 3/19008 920.0 0.650 0.650 0.833 -0.000 -0.000 -0.000 3/19008 930.0 0.643 0.643 0.824 -0.000 -0.000 -0.000 3/19008 940.0 0.636 0.636 0.815 -0.000 -0.000 -0.000 3/19008 950.0 0.629 0.629 0.807 -0.000 -0.000 -0.000 3/19008 960.0 0.623 0.623 0.798 -0.000 -0.000 -0.000 3/19008 970.0 0.616 0.616 0.790 -0.000 -0.000 -0.000 3/19008 980.0 0.610 0.610 0.782 -0.000 -0.000 -0.000 3/19008 990.0 0.604 0.604 0.774 -0.000 -0.000 -0.000 3/19008 1000.0 0.598 0.598 0.766 -0.000 -0.000 -0.000 3/19008 Thermal conductivity related properties were written into "kappa-m8811.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:14:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|