----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:25:04]------------------------- 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 6.607197680560489 0.000000000000000 0.000000000000000 b -3.303598840280245 5.722001039191004 0.000000000000000 c 0.000000000000000 0.000000000000000 3.800564900000000 Atomic positions (fractional): *1 F 0.77258305688626 0.00000000000000 0.50000000000000 18.998 2 F 0.22741694311374 0.22741694311374 0.50000000000000 18.998 3 F 0.00000000000000 0.77258305688626 0.50000000000000 18.998 *4 F 0.00000000000000 0.34541331219825 0.00000000000000 18.998 5 F 0.65458668780175 0.65458668780175 0.00000000000000 18.998 6 F 0.34541331219825 0.00000000000000 0.00000000000000 18.998 *7 K 0.33333333333333 0.66666666666667 0.50000000000000 39.098 8 K 0.66666666666667 0.33333333333333 0.50000000000000 39.098 *9 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.607197680560489 0.000000000000000 0.000000000000000 b -3.303598840280245 5.722001039191004 0.000000000000000 c 0.000000000000000 0.000000000000000 3.800564900000000 Atomic positions (fractional): *1 F 0.77258305688626 0.00000000000000 0.50000000000000 18.998 > 1 2 F 0.22741694311374 0.22741694311374 0.50000000000000 18.998 > 2 3 F 0.00000000000000 0.77258305688626 0.50000000000000 18.998 > 3 *4 F 0.00000000000000 0.34541331219825 0.00000000000000 18.998 > 4 5 F 0.65458668780175 0.65458668780175 0.00000000000000 18.998 > 5 6 F 0.34541331219825 0.00000000000000 0.00000000000000 18.998 > 6 *7 K 0.33333333333333 0.66666666666667 0.50000000000000 39.098 > 7 8 K 0.66666666666667 0.33333333333333 0.50000000000000 39.098 > 8 *9 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 > 9 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.214395361120978 0.000000000000000 0.000000000000000 b -6.607197680560490 11.444002078382008 0.000000000000000 c 0.000000000000000 0.000000000000000 15.202259600000000 Atomic positions (fractional): *1 F 0.38629152844313 0.00000000000000 0.12500000000000 18.998 > 1 2 F 0.88629152844313 0.00000000000000 0.12500000000000 18.998 > 1 3 F 0.38629152844313 0.50000000000000 0.12500000000000 18.998 > 1 4 F 0.88629152844313 0.50000000000000 0.12500000000000 18.998 > 1 5 F 0.38629152844313 0.00000000000000 0.37500000000000 18.998 > 1 6 F 0.88629152844313 0.00000000000000 0.37500000000000 18.998 > 1 7 F 0.38629152844313 0.50000000000000 0.37500000000000 18.998 > 1 8 F 0.88629152844313 0.50000000000000 0.37500000000000 18.998 > 1 9 F 0.38629152844313 0.00000000000000 0.62500000000000 18.998 > 1 10 F 0.88629152844313 0.00000000000000 0.62500000000000 18.998 > 1 11 F 0.38629152844313 0.50000000000000 0.62500000000000 18.998 > 1 12 F 0.88629152844313 0.50000000000000 0.62500000000000 18.998 > 1 13 F 0.38629152844313 0.00000000000000 0.87500000000000 18.998 > 1 14 F 0.88629152844313 0.00000000000000 0.87500000000000 18.998 > 1 15 F 0.38629152844313 0.50000000000000 0.87500000000000 18.998 > 1 16 F 0.88629152844313 0.50000000000000 0.87500000000000 18.998 > 1 17 F 0.11370847155687 0.11370847155687 0.12500000000000 18.998 > 2 18 F 0.61370847155687 0.11370847155687 0.12500000000000 18.998 > 2 19 F 0.11370847155687 0.61370847155687 0.12500000000000 18.998 > 2 20 F 0.61370847155687 0.61370847155687 0.12500000000000 18.998 > 2 21 F 0.11370847155687 0.11370847155687 0.37500000000000 18.998 > 2 22 F 0.61370847155687 0.11370847155687 0.37500000000000 18.998 > 2 23 F 0.11370847155687 0.61370847155687 0.37500000000000 18.998 > 2 24 F 0.61370847155687 0.61370847155687 0.37500000000000 18.998 > 2 25 F 0.11370847155687 0.11370847155687 0.62500000000000 18.998 > 2 26 F 0.61370847155687 0.11370847155687 0.62500000000000 18.998 > 2 27 F 0.11370847155687 0.61370847155687 0.62500000000000 18.998 > 2 28 F 0.61370847155687 0.61370847155687 0.62500000000000 18.998 > 2 29 F 0.11370847155687 0.11370847155687 0.87500000000000 18.998 > 2 30 F 0.61370847155687 0.11370847155687 0.87500000000000 18.998 > 2 31 F 0.11370847155687 0.61370847155687 0.87500000000000 18.998 > 2 32 F 0.61370847155687 0.61370847155687 0.87500000000000 18.998 > 2 33 F 0.00000000000000 0.38629152844313 0.12500000000000 18.998 > 3 34 F 0.50000000000000 0.38629152844313 0.12500000000000 18.998 > 3 35 F 0.00000000000000 0.88629152844313 0.12500000000000 18.998 > 3 36 F 0.50000000000000 0.88629152844313 0.12500000000000 18.998 > 3 37 F 0.00000000000000 0.38629152844313 0.37500000000000 18.998 > 3 38 F 0.50000000000000 0.38629152844313 0.37500000000000 18.998 > 3 39 F 0.00000000000000 0.88629152844313 0.37500000000000 18.998 > 3 40 F 0.50000000000000 0.88629152844313 0.37500000000000 18.998 > 3 41 F 0.00000000000000 0.38629152844313 0.62500000000000 18.998 > 3 42 F 0.50000000000000 0.38629152844313 0.62500000000000 18.998 > 3 43 F 0.00000000000000 0.88629152844313 0.62500000000000 18.998 > 3 44 F 0.50000000000000 0.88629152844313 0.62500000000000 18.998 > 3 45 F 0.00000000000000 0.38629152844313 0.87500000000000 18.998 > 3 46 F 0.50000000000000 0.38629152844313 0.87500000000000 18.998 > 3 47 F 0.00000000000000 0.88629152844313 0.87500000000000 18.998 > 3 48 F 0.50000000000000 0.88629152844313 0.87500000000000 18.998 > 3 *49 F 0.00000000000000 0.17270665609912 0.00000000000000 18.998 > 4 50 F 0.50000000000000 0.17270665609912 0.00000000000000 18.998 > 4 51 F 0.00000000000000 0.67270665609912 0.00000000000000 18.998 > 4 52 F 0.50000000000000 0.67270665609912 0.00000000000000 18.998 > 4 53 F 0.00000000000000 0.17270665609912 0.25000000000000 18.998 > 4 54 F 0.50000000000000 0.17270665609912 0.25000000000000 18.998 > 4 55 F 0.00000000000000 0.67270665609912 0.25000000000000 18.998 > 4 56 F 0.50000000000000 0.67270665609912 0.25000000000000 18.998 > 4 57 F 0.00000000000000 0.17270665609912 0.50000000000000 18.998 > 4 58 F 0.50000000000000 0.17270665609912 0.50000000000000 18.998 > 4 59 F 0.00000000000000 0.67270665609912 0.50000000000000 18.998 > 4 60 F 0.50000000000000 0.67270665609912 0.50000000000000 18.998 > 4 61 F 0.00000000000000 0.17270665609912 0.75000000000000 18.998 > 4 62 F 0.50000000000000 0.17270665609912 0.75000000000000 18.998 > 4 63 F 0.00000000000000 0.67270665609912 0.75000000000000 18.998 > 4 64 F 0.50000000000000 0.67270665609912 0.75000000000000 18.998 > 4 65 F 0.32729334390088 0.32729334390088 0.00000000000000 18.998 > 5 66 F 0.82729334390088 0.32729334390088 0.00000000000000 18.998 > 5 67 F 0.32729334390088 0.82729334390088 0.00000000000000 18.998 > 5 68 F 0.82729334390088 0.82729334390088 0.00000000000000 18.998 > 5 69 F 0.32729334390088 0.32729334390088 0.25000000000000 18.998 > 5 70 F 0.82729334390088 0.32729334390088 0.25000000000000 18.998 > 5 71 F 0.32729334390088 0.82729334390088 0.25000000000000 18.998 > 5 72 F 0.82729334390088 0.82729334390088 0.25000000000000 18.998 > 5 73 F 0.32729334390088 0.32729334390088 0.50000000000000 18.998 > 5 74 F 0.82729334390088 0.32729334390088 0.50000000000000 18.998 > 5 75 F 0.32729334390088 0.82729334390088 0.50000000000000 18.998 > 5 76 F 0.82729334390088 0.82729334390088 0.50000000000000 18.998 > 5 77 F 0.32729334390088 0.32729334390088 0.75000000000000 18.998 > 5 78 F 0.82729334390088 0.32729334390088 0.75000000000000 18.998 > 5 79 F 0.32729334390088 0.82729334390088 0.75000000000000 18.998 > 5 80 F 0.82729334390088 0.82729334390088 0.75000000000000 18.998 > 5 81 F 0.17270665609912 0.00000000000000 0.00000000000000 18.998 > 6 82 F 0.67270665609912 0.00000000000000 0.00000000000000 18.998 > 6 83 F 0.17270665609912 0.50000000000000 0.00000000000000 18.998 > 6 84 F 0.67270665609912 0.50000000000000 0.00000000000000 18.998 > 6 85 F 0.17270665609912 0.00000000000000 0.25000000000000 18.998 > 6 86 F 0.67270665609912 0.00000000000000 0.25000000000000 18.998 > 6 87 F 0.17270665609912 0.50000000000000 0.25000000000000 18.998 > 6 88 F 0.67270665609912 0.50000000000000 0.25000000000000 18.998 > 6 89 F 0.17270665609912 0.00000000000000 0.50000000000000 18.998 > 6 90 F 0.67270665609912 0.00000000000000 0.50000000000000 18.998 > 6 91 F 0.17270665609912 0.50000000000000 0.50000000000000 18.998 > 6 92 F 0.67270665609912 0.50000000000000 0.50000000000000 18.998 > 6 93 F 0.17270665609912 0.00000000000000 0.75000000000000 18.998 > 6 94 F 0.67270665609912 0.00000000000000 0.75000000000000 18.998 > 6 95 F 0.17270665609912 0.50000000000000 0.75000000000000 18.998 > 6 96 F 0.67270665609912 0.50000000000000 0.75000000000000 18.998 > 6 *97 K 0.16666666666667 0.33333333333333 0.12500000000000 39.098 > 7 98 K 0.66666666666667 0.33333333333333 0.12500000000000 39.098 > 7 99 K 0.16666666666667 0.83333333333333 0.12500000000000 39.098 > 7 100 K 0.66666666666667 0.83333333333333 0.12500000000000 39.098 > 7 101 K 0.16666666666667 0.33333333333333 0.37500000000000 39.098 > 7 102 K 0.66666666666667 0.33333333333333 0.37500000000000 39.098 > 7 103 K 0.16666666666667 0.83333333333333 0.37500000000000 39.098 > 7 104 K 0.66666666666667 0.83333333333333 0.37500000000000 39.098 > 7 105 K 0.16666666666667 0.33333333333333 0.62500000000000 39.098 > 7 106 K 0.66666666666667 0.33333333333333 0.62500000000000 39.098 > 7 107 K 0.16666666666667 0.83333333333333 0.62500000000000 39.098 > 7 108 K 0.66666666666667 0.83333333333333 0.62500000000000 39.098 > 7 109 K 0.16666666666667 0.33333333333333 0.87500000000000 39.098 > 7 110 K 0.66666666666667 0.33333333333333 0.87500000000000 39.098 > 7 111 K 0.16666666666667 0.83333333333333 0.87500000000000 39.098 > 7 112 K 0.66666666666667 0.83333333333333 0.87500000000000 39.098 > 7 113 K 0.33333333333333 0.16666666666667 0.12500000000000 39.098 > 8 114 K 0.83333333333333 0.16666666666667 0.12500000000000 39.098 > 8 115 K 0.33333333333333 0.66666666666667 0.12500000000000 39.098 > 8 116 K 0.83333333333333 0.66666666666667 0.12500000000000 39.098 > 8 117 K 0.33333333333333 0.16666666666667 0.37500000000000 39.098 > 8 118 K 0.83333333333333 0.16666666666667 0.37500000000000 39.098 > 8 119 K 0.33333333333333 0.66666666666667 0.37500000000000 39.098 > 8 120 K 0.83333333333333 0.66666666666667 0.37500000000000 39.098 > 8 121 K 0.33333333333333 0.16666666666667 0.62500000000000 39.098 > 8 122 K 0.83333333333333 0.16666666666667 0.62500000000000 39.098 > 8 123 K 0.33333333333333 0.66666666666667 0.62500000000000 39.098 > 8 124 K 0.83333333333333 0.66666666666667 0.62500000000000 39.098 > 8 125 K 0.33333333333333 0.16666666666667 0.87500000000000 39.098 > 8 126 K 0.83333333333333 0.16666666666667 0.87500000000000 39.098 > 8 127 K 0.33333333333333 0.66666666666667 0.87500000000000 39.098 > 8 128 K 0.83333333333333 0.66666666666667 0.87500000000000 39.098 > 8 *129 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 > 9 130 Th 0.50000000000000 0.00000000000000 0.00000000000000 232.038 > 9 131 Th 0.00000000000000 0.50000000000000 0.00000000000000 232.038 > 9 132 Th 0.50000000000000 0.50000000000000 0.00000000000000 232.038 > 9 133 Th 0.00000000000000 0.00000000000000 0.25000000000000 232.038 > 9 134 Th 0.50000000000000 0.00000000000000 0.25000000000000 232.038 > 9 135 Th 0.00000000000000 0.50000000000000 0.25000000000000 232.038 > 9 136 Th 0.50000000000000 0.50000000000000 0.25000000000000 232.038 > 9 137 Th 0.00000000000000 0.00000000000000 0.50000000000000 232.038 > 9 138 Th 0.50000000000000 0.00000000000000 0.50000000000000 232.038 > 9 139 Th 0.00000000000000 0.50000000000000 0.50000000000000 232.038 > 9 140 Th 0.50000000000000 0.50000000000000 0.50000000000000 232.038 > 9 141 Th 0.00000000000000 0.00000000000000 0.75000000000000 232.038 > 9 142 Th 0.50000000000000 0.00000000000000 0.75000000000000 232.038 > 9 143 Th 0.00000000000000 0.50000000000000 0.75000000000000 232.038 > 9 144 Th 0.50000000000000 0.50000000000000 0.75000000000000 232.038 > 9 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.3013187 0.0000000 0.0000000 0.0000000 2.3013187 0.0000000 0.0000000 0.0000000 2.4330356 -------------------------- Born effective charges -------------------------- 1 F -1.2683434 0.0000000 0.0000000 -0.0000000 -0.7215437 0.0000000 0.0000000 0.0000000 -1.8060738 2 F -0.8582436 -0.2367712 0.0000000 -0.2367712 -1.1316435 0.0000000 0.0000000 0.0000000 -1.8060738 3 F -0.8582436 0.2367712 0.0000000 0.2367712 -1.1316435 0.0000000 0.0000000 0.0000000 -1.8060738 4 F -1.0607362 0.4733669 0.0000000 0.4733669 -1.6073332 0.0000000 0.0000000 0.0000000 -0.8890694 5 F -1.0607362 -0.4733669 0.0000000 -0.4733669 -1.6073332 0.0000000 0.0000000 0.0000000 -0.8890694 6 F -1.8806317 0.0000000 0.0000000 -0.0000000 -0.7874377 0.0000000 0.0000000 0.0000000 -0.8890694 7 K 1.3081266 -0.0363083 0.0000000 0.0363083 1.3081266 0.0000000 0.0000000 0.0000000 1.0752909 8 K 1.3081266 0.0363083 0.0000000 -0.0363083 1.3081266 0.0000000 0.0000000 0.0000000 1.0752909 9 Th 4.3706814 0.0000000 0.0000000 -0.0000000 4.3706814 0.0000000 0.0000000 0.0000000 5.9348477 ---------------------------------------------------------------------------- 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: 322 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): 0.021 Solver_block: 100 / 160 - Time: 0.562 Solver_block: 160 / 160 - Time: 0.379 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.967 --------------------------------- 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: 322 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 00:25:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:25:14]------------------------- 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 6.607197680560489 0.000000000000000 0.000000000000000 b -3.303598840280245 5.722001039191004 0.000000000000000 c 0.000000000000000 0.000000000000000 3.800564900000000 Atomic positions (fractional): 1 F 0.77258305688626 0.00000000000000 0.50000000000000 18.998 2 F 0.22741694311374 0.22741694311374 0.50000000000000 18.998 3 F 0.00000000000000 0.77258305688626 0.50000000000000 18.998 4 F 0.00000000000000 0.34541331219825 0.00000000000000 18.998 5 F 0.65458668780175 0.65458668780175 0.00000000000000 18.998 6 F 0.34541331219825 0.00000000000000 0.00000000000000 18.998 7 K 0.33333333333333 0.66666666666667 0.50000000000000 39.098 8 K 0.66666666666667 0.33333333333333 0.50000000000000 39.098 9 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.214395361120978 0.000000000000000 0.000000000000000 b -6.607197680560490 11.444002078382008 0.000000000000000 c 0.000000000000000 0.000000000000000 15.202259600000000 Atomic positions (fractional): 1 F 0.38629152844313 0.00000000000000 0.12500000000000 18.998 > 1 2 F 0.88629152844313 0.00000000000000 0.12500000000000 18.998 > 1 3 F 0.38629152844313 0.50000000000000 0.12500000000000 18.998 > 1 4 F 0.88629152844313 0.50000000000000 0.12500000000000 18.998 > 1 5 F 0.38629152844313 0.00000000000000 0.37500000000000 18.998 > 1 6 F 0.88629152844313 0.00000000000000 0.37500000000000 18.998 > 1 7 F 0.38629152844313 0.50000000000000 0.37500000000000 18.998 > 1 8 F 0.88629152844313 0.50000000000000 0.37500000000000 18.998 > 1 9 F 0.38629152844313 0.00000000000000 0.62500000000000 18.998 > 1 10 F 0.88629152844313 0.00000000000000 0.62500000000000 18.998 > 1 11 F 0.38629152844313 0.50000000000000 0.62500000000000 18.998 > 1 12 F 0.88629152844313 0.50000000000000 0.62500000000000 18.998 > 1 13 F 0.38629152844313 0.00000000000000 0.87500000000000 18.998 > 1 14 F 0.88629152844313 0.00000000000000 0.87500000000000 18.998 > 1 15 F 0.38629152844313 0.50000000000000 0.87500000000000 18.998 > 1 16 F 0.88629152844313 0.50000000000000 0.87500000000000 18.998 > 1 17 F 0.11370847155687 0.11370847155687 0.12500000000000 18.998 > 17 18 F 0.61370847155687 0.11370847155687 0.12500000000000 18.998 > 17 19 F 0.11370847155687 0.61370847155687 0.12500000000000 18.998 > 17 20 F 0.61370847155687 0.61370847155687 0.12500000000000 18.998 > 17 21 F 0.11370847155687 0.11370847155687 0.37500000000000 18.998 > 17 22 F 0.61370847155687 0.11370847155687 0.37500000000000 18.998 > 17 23 F 0.11370847155687 0.61370847155687 0.37500000000000 18.998 > 17 24 F 0.61370847155687 0.61370847155687 0.37500000000000 18.998 > 17 25 F 0.11370847155687 0.11370847155687 0.62500000000000 18.998 > 17 26 F 0.61370847155687 0.11370847155687 0.62500000000000 18.998 > 17 27 F 0.11370847155687 0.61370847155687 0.62500000000000 18.998 > 17 28 F 0.61370847155687 0.61370847155687 0.62500000000000 18.998 > 17 29 F 0.11370847155687 0.11370847155687 0.87500000000000 18.998 > 17 30 F 0.61370847155687 0.11370847155687 0.87500000000000 18.998 > 17 31 F 0.11370847155687 0.61370847155687 0.87500000000000 18.998 > 17 32 F 0.61370847155687 0.61370847155687 0.87500000000000 18.998 > 17 33 F 0.00000000000000 0.38629152844313 0.12500000000000 18.998 > 33 34 F 0.50000000000000 0.38629152844313 0.12500000000000 18.998 > 33 35 F 0.00000000000000 0.88629152844313 0.12500000000000 18.998 > 33 36 F 0.50000000000000 0.88629152844313 0.12500000000000 18.998 > 33 37 F 0.00000000000000 0.38629152844313 0.37500000000000 18.998 > 33 38 F 0.50000000000000 0.38629152844313 0.37500000000000 18.998 > 33 39 F 0.00000000000000 0.88629152844313 0.37500000000000 18.998 > 33 40 F 0.50000000000000 0.88629152844313 0.37500000000000 18.998 > 33 41 F 0.00000000000000 0.38629152844313 0.62500000000000 18.998 > 33 42 F 0.50000000000000 0.38629152844313 0.62500000000000 18.998 > 33 43 F 0.00000000000000 0.88629152844313 0.62500000000000 18.998 > 33 44 F 0.50000000000000 0.88629152844313 0.62500000000000 18.998 > 33 45 F 0.00000000000000 0.38629152844313 0.87500000000000 18.998 > 33 46 F 0.50000000000000 0.38629152844313 0.87500000000000 18.998 > 33 47 F 0.00000000000000 0.88629152844313 0.87500000000000 18.998 > 33 48 F 0.50000000000000 0.88629152844313 0.87500000000000 18.998 > 33 49 F 0.00000000000000 0.17270665609912 0.00000000000000 18.998 > 49 50 F 0.50000000000000 0.17270665609912 0.00000000000000 18.998 > 49 51 F 0.00000000000000 0.67270665609912 0.00000000000000 18.998 > 49 52 F 0.50000000000000 0.67270665609912 0.00000000000000 18.998 > 49 53 F 0.00000000000000 0.17270665609912 0.25000000000000 18.998 > 49 54 F 0.50000000000000 0.17270665609912 0.25000000000000 18.998 > 49 55 F 0.00000000000000 0.67270665609912 0.25000000000000 18.998 > 49 56 F 0.50000000000000 0.67270665609912 0.25000000000000 18.998 > 49 57 F 0.00000000000000 0.17270665609912 0.50000000000000 18.998 > 49 58 F 0.50000000000000 0.17270665609912 0.50000000000000 18.998 > 49 59 F 0.00000000000000 0.67270665609912 0.50000000000000 18.998 > 49 60 F 0.50000000000000 0.67270665609912 0.50000000000000 18.998 > 49 61 F 0.00000000000000 0.17270665609912 0.75000000000000 18.998 > 49 62 F 0.50000000000000 0.17270665609912 0.75000000000000 18.998 > 49 63 F 0.00000000000000 0.67270665609912 0.75000000000000 18.998 > 49 64 F 0.50000000000000 0.67270665609912 0.75000000000000 18.998 > 49 65 F 0.32729334390088 0.32729334390088 0.00000000000000 18.998 > 65 66 F 0.82729334390088 0.32729334390088 0.00000000000000 18.998 > 65 67 F 0.32729334390088 0.82729334390088 0.00000000000000 18.998 > 65 68 F 0.82729334390088 0.82729334390088 0.00000000000000 18.998 > 65 69 F 0.32729334390088 0.32729334390088 0.25000000000000 18.998 > 65 70 F 0.82729334390088 0.32729334390088 0.25000000000000 18.998 > 65 71 F 0.32729334390088 0.82729334390088 0.25000000000000 18.998 > 65 72 F 0.82729334390088 0.82729334390088 0.25000000000000 18.998 > 65 73 F 0.32729334390088 0.32729334390088 0.50000000000000 18.998 > 65 74 F 0.82729334390088 0.32729334390088 0.50000000000000 18.998 > 65 75 F 0.32729334390088 0.82729334390088 0.50000000000000 18.998 > 65 76 F 0.82729334390088 0.82729334390088 0.50000000000000 18.998 > 65 77 F 0.32729334390088 0.32729334390088 0.75000000000000 18.998 > 65 78 F 0.82729334390088 0.32729334390088 0.75000000000000 18.998 > 65 79 F 0.32729334390088 0.82729334390088 0.75000000000000 18.998 > 65 80 F 0.82729334390088 0.82729334390088 0.75000000000000 18.998 > 65 81 F 0.17270665609912 0.00000000000000 0.00000000000000 18.998 > 81 82 F 0.67270665609912 0.00000000000000 0.00000000000000 18.998 > 81 83 F 0.17270665609912 0.50000000000000 0.00000000000000 18.998 > 81 84 F 0.67270665609912 0.50000000000000 0.00000000000000 18.998 > 81 85 F 0.17270665609912 0.00000000000000 0.25000000000000 18.998 > 81 86 F 0.67270665609912 0.00000000000000 0.25000000000000 18.998 > 81 87 F 0.17270665609912 0.50000000000000 0.25000000000000 18.998 > 81 88 F 0.67270665609912 0.50000000000000 0.25000000000000 18.998 > 81 89 F 0.17270665609912 0.00000000000000 0.50000000000000 18.998 > 81 90 F 0.67270665609912 0.00000000000000 0.50000000000000 18.998 > 81 91 F 0.17270665609912 0.50000000000000 0.50000000000000 18.998 > 81 92 F 0.67270665609912 0.50000000000000 0.50000000000000 18.998 > 81 93 F 0.17270665609912 0.00000000000000 0.75000000000000 18.998 > 81 94 F 0.67270665609912 0.00000000000000 0.75000000000000 18.998 > 81 95 F 0.17270665609912 0.50000000000000 0.75000000000000 18.998 > 81 96 F 0.67270665609912 0.50000000000000 0.75000000000000 18.998 > 81 97 K 0.16666666666667 0.33333333333333 0.12500000000000 39.098 > 97 98 K 0.66666666666667 0.33333333333333 0.12500000000000 39.098 > 97 99 K 0.16666666666667 0.83333333333333 0.12500000000000 39.098 > 97 100 K 0.66666666666667 0.83333333333333 0.12500000000000 39.098 > 97 101 K 0.16666666666667 0.33333333333333 0.37500000000000 39.098 > 97 102 K 0.66666666666667 0.33333333333333 0.37500000000000 39.098 > 97 103 K 0.16666666666667 0.83333333333333 0.37500000000000 39.098 > 97 104 K 0.66666666666667 0.83333333333333 0.37500000000000 39.098 > 97 105 K 0.16666666666667 0.33333333333333 0.62500000000000 39.098 > 97 106 K 0.66666666666667 0.33333333333333 0.62500000000000 39.098 > 97 107 K 0.16666666666667 0.83333333333333 0.62500000000000 39.098 > 97 108 K 0.66666666666667 0.83333333333333 0.62500000000000 39.098 > 97 109 K 0.16666666666667 0.33333333333333 0.87500000000000 39.098 > 97 110 K 0.66666666666667 0.33333333333333 0.87500000000000 39.098 > 97 111 K 0.16666666666667 0.83333333333333 0.87500000000000 39.098 > 97 112 K 0.66666666666667 0.83333333333333 0.87500000000000 39.098 > 97 113 K 0.33333333333333 0.16666666666667 0.12500000000000 39.098 > 113 114 K 0.83333333333333 0.16666666666667 0.12500000000000 39.098 > 113 115 K 0.33333333333333 0.66666666666667 0.12500000000000 39.098 > 113 116 K 0.83333333333333 0.66666666666667 0.12500000000000 39.098 > 113 117 K 0.33333333333333 0.16666666666667 0.37500000000000 39.098 > 113 118 K 0.83333333333333 0.16666666666667 0.37500000000000 39.098 > 113 119 K 0.33333333333333 0.66666666666667 0.37500000000000 39.098 > 113 120 K 0.83333333333333 0.66666666666667 0.37500000000000 39.098 > 113 121 K 0.33333333333333 0.16666666666667 0.62500000000000 39.098 > 113 122 K 0.83333333333333 0.16666666666667 0.62500000000000 39.098 > 113 123 K 0.33333333333333 0.66666666666667 0.62500000000000 39.098 > 113 124 K 0.83333333333333 0.66666666666667 0.62500000000000 39.098 > 113 125 K 0.33333333333333 0.16666666666667 0.87500000000000 39.098 > 113 126 K 0.83333333333333 0.16666666666667 0.87500000000000 39.098 > 113 127 K 0.33333333333333 0.66666666666667 0.87500000000000 39.098 > 113 128 K 0.83333333333333 0.66666666666667 0.87500000000000 39.098 > 113 129 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 > 129 130 Th 0.50000000000000 0.00000000000000 0.00000000000000 232.038 > 129 131 Th 0.00000000000000 0.50000000000000 0.00000000000000 232.038 > 129 132 Th 0.50000000000000 0.50000000000000 0.00000000000000 232.038 > 129 133 Th 0.00000000000000 0.00000000000000 0.25000000000000 232.038 > 129 134 Th 0.50000000000000 0.00000000000000 0.25000000000000 232.038 > 129 135 Th 0.00000000000000 0.50000000000000 0.25000000000000 232.038 > 129 136 Th 0.50000000000000 0.50000000000000 0.25000000000000 232.038 > 129 137 Th 0.00000000000000 0.00000000000000 0.50000000000000 232.038 > 129 138 Th 0.50000000000000 0.00000000000000 0.50000000000000 232.038 > 129 139 Th 0.00000000000000 0.50000000000000 0.50000000000000 232.038 > 129 140 Th 0.50000000000000 0.50000000000000 0.50000000000000 232.038 > 129 141 Th 0.00000000000000 0.00000000000000 0.75000000000000 232.038 > 129 142 Th 0.50000000000000 0.00000000000000 0.75000000000000 232.038 > 129 143 Th 0.00000000000000 0.50000000000000 0.75000000000000 232.038 > 129 144 Th 0.50000000000000 0.50000000000000 0.75000000000000 232.038 > 129 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.3013187 0.0000000 0.0000000 0.0000000 2.3013187 0.0000000 0.0000000 0.0000000 2.4330356 -------------------------- Born effective charges -------------------------- 1 F -1.2683434 0.0000000 0.0000000 -0.0000000 -0.7215437 0.0000000 0.0000000 0.0000000 -1.8060738 2 F -0.8582436 -0.2367712 0.0000000 -0.2367712 -1.1316435 0.0000000 0.0000000 0.0000000 -1.8060738 3 F -0.8582436 0.2367712 0.0000000 0.2367712 -1.1316435 0.0000000 0.0000000 0.0000000 -1.8060738 4 F -1.0607362 0.4733669 0.0000000 0.4733669 -1.6073332 0.0000000 0.0000000 0.0000000 -0.8890694 5 F -1.0607362 -0.4733669 0.0000000 -0.4733669 -1.6073332 0.0000000 0.0000000 0.0000000 -0.8890694 6 F -1.8806317 0.0000000 0.0000000 -0.0000000 -0.7874377 0.0000000 0.0000000 0.0000000 -0.8890694 7 K 1.3081266 -0.0363083 0.0000000 0.0363083 1.3081266 0.0000000 0.0000000 0.0000000 1.0752909 8 K 1.3081266 0.0363083 0.0000000 -0.0363083 1.3081266 0.0000000 0.0000000 0.0000000 1.0752909 9 Th 4.3706814 0.0000000 0.0000000 -0.0000000 4.3706814 0.0000000 0.0000000 0.0000000 5.9348477 ---------------------------------------------------------------------------- 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): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 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[ 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] Computing fc3[ 129, 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: -0.00000016 (xyy) -0.00000016 (xyy) -0.00000016 (xyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000001 (xy) 0.00000001 (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 00:25:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:25:24]------------------------- 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 6.607197680560489 0.000000000000000 0.000000000000000 b -3.303598840280245 5.722001039191004 0.000000000000000 c 0.000000000000000 0.000000000000000 3.800564900000000 Atomic positions (fractional): 1 F 0.77258305688626 0.00000000000000 0.50000000000000 18.998 2 F 0.22741694311374 0.22741694311374 0.50000000000000 18.998 3 F 0.00000000000000 0.77258305688626 0.50000000000000 18.998 4 F 0.00000000000000 0.34541331219825 0.00000000000000 18.998 5 F 0.65458668780175 0.65458668780175 0.00000000000000 18.998 6 F 0.34541331219825 0.00000000000000 0.00000000000000 18.998 7 K 0.33333333333333 0.66666666666667 0.50000000000000 39.098 8 K 0.66666666666667 0.33333333333333 0.50000000000000 39.098 9 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.214395361120978 0.000000000000000 0.000000000000000 b -6.607197680560490 11.444002078382008 0.000000000000000 c 0.000000000000000 0.000000000000000 15.202259600000000 Atomic positions (fractional): 1 F 0.38629152844313 0.00000000000000 0.12500000000000 18.998 > 1 2 F 0.88629152844313 0.00000000000000 0.12500000000000 18.998 > 1 3 F 0.38629152844313 0.50000000000000 0.12500000000000 18.998 > 1 4 F 0.88629152844313 0.50000000000000 0.12500000000000 18.998 > 1 5 F 0.38629152844313 0.00000000000000 0.37500000000000 18.998 > 1 6 F 0.88629152844313 0.00000000000000 0.37500000000000 18.998 > 1 7 F 0.38629152844313 0.50000000000000 0.37500000000000 18.998 > 1 8 F 0.88629152844313 0.50000000000000 0.37500000000000 18.998 > 1 9 F 0.38629152844313 0.00000000000000 0.62500000000000 18.998 > 1 10 F 0.88629152844313 0.00000000000000 0.62500000000000 18.998 > 1 11 F 0.38629152844313 0.50000000000000 0.62500000000000 18.998 > 1 12 F 0.88629152844313 0.50000000000000 0.62500000000000 18.998 > 1 13 F 0.38629152844313 0.00000000000000 0.87500000000000 18.998 > 1 14 F 0.88629152844313 0.00000000000000 0.87500000000000 18.998 > 1 15 F 0.38629152844313 0.50000000000000 0.87500000000000 18.998 > 1 16 F 0.88629152844313 0.50000000000000 0.87500000000000 18.998 > 1 17 F 0.11370847155687 0.11370847155687 0.12500000000000 18.998 > 17 18 F 0.61370847155687 0.11370847155687 0.12500000000000 18.998 > 17 19 F 0.11370847155687 0.61370847155687 0.12500000000000 18.998 > 17 20 F 0.61370847155687 0.61370847155687 0.12500000000000 18.998 > 17 21 F 0.11370847155687 0.11370847155687 0.37500000000000 18.998 > 17 22 F 0.61370847155687 0.11370847155687 0.37500000000000 18.998 > 17 23 F 0.11370847155687 0.61370847155687 0.37500000000000 18.998 > 17 24 F 0.61370847155687 0.61370847155687 0.37500000000000 18.998 > 17 25 F 0.11370847155687 0.11370847155687 0.62500000000000 18.998 > 17 26 F 0.61370847155687 0.11370847155687 0.62500000000000 18.998 > 17 27 F 0.11370847155687 0.61370847155687 0.62500000000000 18.998 > 17 28 F 0.61370847155687 0.61370847155687 0.62500000000000 18.998 > 17 29 F 0.11370847155687 0.11370847155687 0.87500000000000 18.998 > 17 30 F 0.61370847155687 0.11370847155687 0.87500000000000 18.998 > 17 31 F 0.11370847155687 0.61370847155687 0.87500000000000 18.998 > 17 32 F 0.61370847155687 0.61370847155687 0.87500000000000 18.998 > 17 33 F 0.00000000000000 0.38629152844313 0.12500000000000 18.998 > 33 34 F 0.50000000000000 0.38629152844313 0.12500000000000 18.998 > 33 35 F 0.00000000000000 0.88629152844313 0.12500000000000 18.998 > 33 36 F 0.50000000000000 0.88629152844313 0.12500000000000 18.998 > 33 37 F 0.00000000000000 0.38629152844313 0.37500000000000 18.998 > 33 38 F 0.50000000000000 0.38629152844313 0.37500000000000 18.998 > 33 39 F 0.00000000000000 0.88629152844313 0.37500000000000 18.998 > 33 40 F 0.50000000000000 0.88629152844313 0.37500000000000 18.998 > 33 41 F 0.00000000000000 0.38629152844313 0.62500000000000 18.998 > 33 42 F 0.50000000000000 0.38629152844313 0.62500000000000 18.998 > 33 43 F 0.00000000000000 0.88629152844313 0.62500000000000 18.998 > 33 44 F 0.50000000000000 0.88629152844313 0.62500000000000 18.998 > 33 45 F 0.00000000000000 0.38629152844313 0.87500000000000 18.998 > 33 46 F 0.50000000000000 0.38629152844313 0.87500000000000 18.998 > 33 47 F 0.00000000000000 0.88629152844313 0.87500000000000 18.998 > 33 48 F 0.50000000000000 0.88629152844313 0.87500000000000 18.998 > 33 49 F 0.00000000000000 0.17270665609912 0.00000000000000 18.998 > 49 50 F 0.50000000000000 0.17270665609912 0.00000000000000 18.998 > 49 51 F 0.00000000000000 0.67270665609912 0.00000000000000 18.998 > 49 52 F 0.50000000000000 0.67270665609912 0.00000000000000 18.998 > 49 53 F 0.00000000000000 0.17270665609912 0.25000000000000 18.998 > 49 54 F 0.50000000000000 0.17270665609912 0.25000000000000 18.998 > 49 55 F 0.00000000000000 0.67270665609912 0.25000000000000 18.998 > 49 56 F 0.50000000000000 0.67270665609912 0.25000000000000 18.998 > 49 57 F 0.00000000000000 0.17270665609912 0.50000000000000 18.998 > 49 58 F 0.50000000000000 0.17270665609912 0.50000000000000 18.998 > 49 59 F 0.00000000000000 0.67270665609912 0.50000000000000 18.998 > 49 60 F 0.50000000000000 0.67270665609912 0.50000000000000 18.998 > 49 61 F 0.00000000000000 0.17270665609912 0.75000000000000 18.998 > 49 62 F 0.50000000000000 0.17270665609912 0.75000000000000 18.998 > 49 63 F 0.00000000000000 0.67270665609912 0.75000000000000 18.998 > 49 64 F 0.50000000000000 0.67270665609912 0.75000000000000 18.998 > 49 65 F 0.32729334390088 0.32729334390088 0.00000000000000 18.998 > 65 66 F 0.82729334390088 0.32729334390088 0.00000000000000 18.998 > 65 67 F 0.32729334390088 0.82729334390088 0.00000000000000 18.998 > 65 68 F 0.82729334390088 0.82729334390088 0.00000000000000 18.998 > 65 69 F 0.32729334390088 0.32729334390088 0.25000000000000 18.998 > 65 70 F 0.82729334390088 0.32729334390088 0.25000000000000 18.998 > 65 71 F 0.32729334390088 0.82729334390088 0.25000000000000 18.998 > 65 72 F 0.82729334390088 0.82729334390088 0.25000000000000 18.998 > 65 73 F 0.32729334390088 0.32729334390088 0.50000000000000 18.998 > 65 74 F 0.82729334390088 0.32729334390088 0.50000000000000 18.998 > 65 75 F 0.32729334390088 0.82729334390088 0.50000000000000 18.998 > 65 76 F 0.82729334390088 0.82729334390088 0.50000000000000 18.998 > 65 77 F 0.32729334390088 0.32729334390088 0.75000000000000 18.998 > 65 78 F 0.82729334390088 0.32729334390088 0.75000000000000 18.998 > 65 79 F 0.32729334390088 0.82729334390088 0.75000000000000 18.998 > 65 80 F 0.82729334390088 0.82729334390088 0.75000000000000 18.998 > 65 81 F 0.17270665609912 0.00000000000000 0.00000000000000 18.998 > 81 82 F 0.67270665609912 0.00000000000000 0.00000000000000 18.998 > 81 83 F 0.17270665609912 0.50000000000000 0.00000000000000 18.998 > 81 84 F 0.67270665609912 0.50000000000000 0.00000000000000 18.998 > 81 85 F 0.17270665609912 0.00000000000000 0.25000000000000 18.998 > 81 86 F 0.67270665609912 0.00000000000000 0.25000000000000 18.998 > 81 87 F 0.17270665609912 0.50000000000000 0.25000000000000 18.998 > 81 88 F 0.67270665609912 0.50000000000000 0.25000000000000 18.998 > 81 89 F 0.17270665609912 0.00000000000000 0.50000000000000 18.998 > 81 90 F 0.67270665609912 0.00000000000000 0.50000000000000 18.998 > 81 91 F 0.17270665609912 0.50000000000000 0.50000000000000 18.998 > 81 92 F 0.67270665609912 0.50000000000000 0.50000000000000 18.998 > 81 93 F 0.17270665609912 0.00000000000000 0.75000000000000 18.998 > 81 94 F 0.67270665609912 0.00000000000000 0.75000000000000 18.998 > 81 95 F 0.17270665609912 0.50000000000000 0.75000000000000 18.998 > 81 96 F 0.67270665609912 0.50000000000000 0.75000000000000 18.998 > 81 97 K 0.16666666666667 0.33333333333333 0.12500000000000 39.098 > 97 98 K 0.66666666666667 0.33333333333333 0.12500000000000 39.098 > 97 99 K 0.16666666666667 0.83333333333333 0.12500000000000 39.098 > 97 100 K 0.66666666666667 0.83333333333333 0.12500000000000 39.098 > 97 101 K 0.16666666666667 0.33333333333333 0.37500000000000 39.098 > 97 102 K 0.66666666666667 0.33333333333333 0.37500000000000 39.098 > 97 103 K 0.16666666666667 0.83333333333333 0.37500000000000 39.098 > 97 104 K 0.66666666666667 0.83333333333333 0.37500000000000 39.098 > 97 105 K 0.16666666666667 0.33333333333333 0.62500000000000 39.098 > 97 106 K 0.66666666666667 0.33333333333333 0.62500000000000 39.098 > 97 107 K 0.16666666666667 0.83333333333333 0.62500000000000 39.098 > 97 108 K 0.66666666666667 0.83333333333333 0.62500000000000 39.098 > 97 109 K 0.16666666666667 0.33333333333333 0.87500000000000 39.098 > 97 110 K 0.66666666666667 0.33333333333333 0.87500000000000 39.098 > 97 111 K 0.16666666666667 0.83333333333333 0.87500000000000 39.098 > 97 112 K 0.66666666666667 0.83333333333333 0.87500000000000 39.098 > 97 113 K 0.33333333333333 0.16666666666667 0.12500000000000 39.098 > 113 114 K 0.83333333333333 0.16666666666667 0.12500000000000 39.098 > 113 115 K 0.33333333333333 0.66666666666667 0.12500000000000 39.098 > 113 116 K 0.83333333333333 0.66666666666667 0.12500000000000 39.098 > 113 117 K 0.33333333333333 0.16666666666667 0.37500000000000 39.098 > 113 118 K 0.83333333333333 0.16666666666667 0.37500000000000 39.098 > 113 119 K 0.33333333333333 0.66666666666667 0.37500000000000 39.098 > 113 120 K 0.83333333333333 0.66666666666667 0.37500000000000 39.098 > 113 121 K 0.33333333333333 0.16666666666667 0.62500000000000 39.098 > 113 122 K 0.83333333333333 0.16666666666667 0.62500000000000 39.098 > 113 123 K 0.33333333333333 0.66666666666667 0.62500000000000 39.098 > 113 124 K 0.83333333333333 0.66666666666667 0.62500000000000 39.098 > 113 125 K 0.33333333333333 0.16666666666667 0.87500000000000 39.098 > 113 126 K 0.83333333333333 0.16666666666667 0.87500000000000 39.098 > 113 127 K 0.33333333333333 0.66666666666667 0.87500000000000 39.098 > 113 128 K 0.83333333333333 0.66666666666667 0.87500000000000 39.098 > 113 129 Th 0.00000000000000 0.00000000000000 0.00000000000000 232.038 > 129 130 Th 0.50000000000000 0.00000000000000 0.00000000000000 232.038 > 129 131 Th 0.00000000000000 0.50000000000000 0.00000000000000 232.038 > 129 132 Th 0.50000000000000 0.50000000000000 0.00000000000000 232.038 > 129 133 Th 0.00000000000000 0.00000000000000 0.25000000000000 232.038 > 129 134 Th 0.50000000000000 0.00000000000000 0.25000000000000 232.038 > 129 135 Th 0.00000000000000 0.50000000000000 0.25000000000000 232.038 > 129 136 Th 0.50000000000000 0.50000000000000 0.25000000000000 232.038 > 129 137 Th 0.00000000000000 0.00000000000000 0.50000000000000 232.038 > 129 138 Th 0.50000000000000 0.00000000000000 0.50000000000000 232.038 > 129 139 Th 0.00000000000000 0.50000000000000 0.50000000000000 232.038 > 129 140 Th 0.50000000000000 0.50000000000000 0.50000000000000 232.038 > 129 141 Th 0.00000000000000 0.00000000000000 0.75000000000000 232.038 > 129 142 Th 0.50000000000000 0.00000000000000 0.75000000000000 232.038 > 129 143 Th 0.00000000000000 0.50000000000000 0.75000000000000 232.038 > 129 144 Th 0.50000000000000 0.50000000000000 0.75000000000000 232.038 > 129 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.3013187 0.0000000 0.0000000 0.0000000 2.3013187 0.0000000 0.0000000 0.0000000 2.4330356 -------------------------- Born effective charges -------------------------- 1 F -1.2683434 0.0000000 0.0000000 -0.0000000 -0.7215437 0.0000000 0.0000000 0.0000000 -1.8060738 2 F -0.8582436 -0.2367712 0.0000000 -0.2367712 -1.1316435 0.0000000 0.0000000 0.0000000 -1.8060738 3 F -0.8582436 0.2367712 0.0000000 0.2367712 -1.1316435 0.0000000 0.0000000 0.0000000 -1.8060738 4 F -1.0607362 0.4733669 0.0000000 0.4733669 -1.6073332 0.0000000 0.0000000 0.0000000 -0.8890694 5 F -1.0607362 -0.4733669 0.0000000 -0.4733669 -1.6073332 0.0000000 0.0000000 0.0000000 -0.8890694 6 F -1.8806317 0.0000000 0.0000000 -0.0000000 -0.7874377 0.0000000 0.0000000 0.0000000 -0.8890694 7 K 1.3081266 -0.0363083 0.0000000 0.0363083 1.3081266 0.0000000 0.0000000 0.0000000 1.0752909 8 K 1.3081266 0.0363083 0.0000000 -0.0363083 1.3081266 0.0000000 0.0000000 0.0000000 1.0752909 9 Th 4.3706814 0.0000000 0.0000000 -0.0000000 4.3706814 0.0000000 0.0000000 0.0000000 5.9348477 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000016 (xyy) -0.00000016 (xyy) -0.00000016 (xyy) 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 ... [ 9 9 13 ] 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: 0.79, Number of G-points: 271, Lambda: 0.13 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/84) ======================= 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.883 ( 0.000 -0.000 0.000) 0.000 2.290 ( 0.000 0.000 0.000) 0.000 3.754 ( 0.000 -0.000 0.000) 0.000 4.246 ( 0.000 0.000 0.000) 0.000 4.246 ( 0.000 -0.000 0.000) 0.000 4.658 ( 0.000 0.000 0.000) 0.000 4.658 ( 0.000 0.000 0.000) 0.000 4.818 ( 0.000 0.000 0.000) 0.000 5.345 ( -0.000 0.000 0.000) 0.000 5.345 ( 0.000 0.000 0.000) 0.000 5.368 ( 0.000 0.000 0.000) 0.000 5.368 ( -0.000 -0.000 0.000) 0.000 7.757 ( 0.000 -0.000 0.000) 0.000 8.164 ( 0.000 0.000 0.000) 0.000 8.164 ( -0.000 0.000 0.000) 0.000 8.171 ( -0.000 0.000 0.000) 0.000 8.171 ( 0.000 0.000 0.000) 0.000 8.317 ( 0.000 0.000 0.000) 0.000 9.445 ( 0.000 0.000 0.000) 0.000 9.445 ( 0.000 -0.000 0.000) 0.000 10.179 ( 0.000 -0.000 0.000) 0.000 10.179 ( -0.000 0.000 0.000) 0.000 10.268 ( 0.000 0.000 0.000) 0.000 13.300 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/84) ======================= q-point: ( 0.11 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.338 ( 14.745 8.513 0.000) 17.026 0.411 ( 17.741 10.243 0.000) 20.485 0.708 ( 30.601 17.668 0.000) 35.335 1.888 ( 0.436 0.252 0.000) 0.503 2.269 ( -1.897 -1.095 0.000) 2.190 3.554 ( -15.342 -8.858 0.000) 17.716 4.224 ( -4.898 -2.828 0.000) 5.655 4.396 ( 5.290 3.054 0.000) 6.108 4.657 ( -1.992 -1.150 0.000) 2.300 4.822 ( 0.311 0.179 0.000) 0.359 5.008 ( -6.451 -3.724 0.000) 7.449 5.348 ( -0.466 -0.269 0.000) 0.538 5.355 ( -1.118 -0.645 0.000) 1.291 5.361 ( -0.569 -0.328 0.000) 0.657 5.526 ( 8.758 5.056 0.000) 10.113 7.728 ( -2.485 -1.434 0.000) 2.869 8.166 ( -0.452 -0.261 0.000) 0.522 8.169 ( 0.396 0.229 0.000) 0.457 8.171 ( 0.538 0.311 0.000) 0.621 8.314 ( -0.287 -0.166 0.000) 0.331 8.883 ( -6.469 -3.735 0.000) 7.470 9.351 ( -6.347 -3.664 0.000) 7.329 9.531 ( 6.599 3.810 0.000) 7.620 10.210 ( 1.335 0.771 0.000) 1.541 10.416 ( 11.800 6.813 0.000) 13.625 13.028 ( -7.786 -4.495 0.000) 8.991 13.383 ( 4.655 2.687 0.000) 5.375 ======================= Grid point 2 (3/84) ======================= q-point: ( 0.22 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.653 ( 13.119 7.574 0.000) 15.149 0.784 ( 15.343 8.858 0.000) 17.716 1.345 ( 25.408 14.670 0.000) 29.339 1.902 ( 0.791 0.457 0.000) 0.914 2.207 ( -3.507 -2.025 0.000) 4.050 3.147 ( -19.710 -11.380 0.000) 22.760 4.070 ( -8.024 -4.633 0.000) 9.265 4.499 ( -1.784 -1.030 0.000) 2.060 4.574 ( 1.412 0.815 0.000) 1.630 4.832 ( 0.558 0.322 0.000) 0.644 4.935 ( -0.926 -0.535 0.000) 1.069 5.310 ( -3.136 -1.811 0.000) 3.622 5.321 ( -1.807 -1.043 0.000) 2.087 5.345 ( -0.855 -0.494 0.000) 0.987 5.734 ( 9.461 5.462 0.000) 10.925 7.653 ( -3.986 -2.302 0.000) 4.603 8.154 ( -0.475 -0.274 0.000) 0.549 8.181 ( 0.580 0.335 0.000) 0.670 8.188 ( 0.970 0.560 0.000) 1.120 8.304 ( -0.570 -0.329 0.000) 0.658 8.703 ( -8.599 -4.964 0.000) 9.929 9.242 ( -3.203 -1.849 0.000) 3.699 9.701 ( 7.555 4.362 0.000) 8.724 10.250 ( 2.622 1.514 0.000) 3.027 10.693 ( 11.542 6.664 0.000) 13.327 12.846 ( -7.909 -4.566 0.000) 9.132 13.468 ( 2.734 1.578 0.000) 3.157 ======================= Grid point 3 (4/84) ======================= q-point: ( 0.33 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( 9.821 5.670 0.000) 11.341 1.092 ( 11.942 6.895 0.000) 13.790 1.805 ( 14.631 8.447 0.000) 16.894 1.924 ( 1.178 0.680 0.000) 1.361 2.117 ( -4.331 -2.501 0.000) 5.001 2.724 ( -16.632 -9.603 0.000) 19.205 3.889 ( -7.429 -4.289 0.000) 8.578 4.412 ( -2.035 -1.175 0.000) 2.350 4.693 ( 5.729 3.308 0.000) 6.616 4.845 ( 0.603 0.348 0.000) 0.696 4.925 ( -0.210 -0.121 0.000) 0.243 5.207 ( -5.875 -3.392 0.000) 6.784 5.280 ( -1.714 -0.990 0.000) 1.980 5.326 ( -0.736 -0.425 0.000) 0.850 5.933 ( 7.818 4.514 0.000) 9.028 7.561 ( -3.942 -2.276 0.000) 4.552 8.154 ( 0.722 0.417 0.000) 0.834 8.193 ( 0.491 0.283 0.000) 0.567 8.212 ( 1.198 0.692 0.000) 1.383 8.288 ( -0.837 -0.483 0.000) 0.967 8.525 ( -7.033 -4.060 0.000) 8.121 9.196 ( -1.168 -0.674 0.000) 1.348 9.836 ( 4.159 2.401 0.000) 4.802 10.330 ( 4.132 2.386 0.000) 4.771 10.902 ( 6.914 3.992 0.000) 7.984 12.692 ( -5.455 -3.149 0.000) 6.298 13.505 ( 0.706 0.407 0.000) 0.815 ======================= Grid point 4 (5/84) ======================= q-point: ( 0.44 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( 3.887 2.244 0.000) 4.488 1.300 ( 5.695 3.288 0.000) 6.576 1.959 ( 2.085 1.204 0.000) 2.408 1.974 ( 1.354 0.782 0.000) 1.564 2.025 ( -3.671 -2.119 0.000) 4.239 2.473 ( -4.879 -2.817 0.000) 5.634 3.767 ( -2.968 -1.714 0.000) 3.427 4.413 ( 1.041 0.601 0.000) 1.202 4.794 ( 2.480 1.432 0.000) 2.864 4.856 ( 0.279 0.161 0.000) 0.322 4.941 ( 2.567 1.482 0.000) 2.964 5.062 ( -6.346 -3.664 0.000) 7.327 5.251 ( -0.721 -0.416 0.000) 0.832 5.314 ( -0.287 -0.166 0.000) 0.331 6.061 ( 3.145 1.816 0.000) 3.631 7.493 ( -1.747 -1.009 0.000) 2.017 8.186 ( 1.660 0.958 0.000) 1.917 8.201 ( 0.190 0.109 0.000) 0.219 8.240 ( 1.153 0.666 0.000) 1.331 8.267 ( -1.009 -0.583 0.000) 1.165 8.398 ( -3.792 -2.190 0.000) 4.379 9.181 ( -0.276 -0.160 0.000) 0.319 9.892 ( 1.071 0.618 0.000) 1.237 10.407 ( 2.090 1.206 0.000) 2.413 11.002 ( 2.094 1.209 0.000) 2.417 12.611 ( -1.782 -1.029 0.000) 2.057 13.510 ( -0.069 -0.040 0.000) 0.079 ======================= Grid point 10 (6/84) ======================= q-point: ( 0.11 0.11 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.573 ( 7.939 13.751 0.000) 15.879 0.700 ( 9.753 16.893 0.000) 19.507 1.179 ( 15.403 26.679 0.000) 30.807 1.898 ( 0.398 0.689 0.000) 0.795 2.227 ( -1.806 -3.128 0.000) 3.612 3.236 ( -12.213 -21.153 0.000) 24.425 4.280 ( -2.596 -4.496 0.000) 5.191 4.283 ( -0.533 -0.923 0.000) 1.066 4.692 ( 0.230 0.398 0.000) 0.460 4.829 ( 0.292 0.505 0.000) 0.584 4.867 ( -2.974 -5.151 0.000) 5.947 5.333 ( -0.920 -1.594 0.000) 1.840 5.349 ( -0.532 -0.921 0.000) 1.063 5.442 ( 2.599 4.502 0.000) 5.198 5.599 ( 2.710 4.694 0.000) 5.420 7.675 ( -2.181 -3.778 0.000) 4.363 8.161 ( -0.145 -0.251 0.000) 0.289 8.178 ( 0.382 0.662 0.000) 0.764 8.181 ( 0.445 0.772 0.000) 0.891 8.307 ( -0.285 -0.494 0.000) 0.570 8.744 ( -5.333 -9.237 0.000) 10.666 9.348 ( -1.469 -2.545 0.000) 2.938 9.493 ( 0.811 1.405 0.000) 1.622 10.425 ( 7.233 12.528 0.000) 14.466 10.529 ( 4.915 8.512 0.000) 9.829 12.884 ( -5.279 -9.144 0.000) 10.559 13.450 ( 1.864 3.229 0.000) 3.729 ======================= Grid point 11 (7/84) ======================= q-point: ( 0.22 0.11 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 287 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.833 ( 8.531 10.213 0.000) 13.307 1.017 ( 9.502 13.860 0.000) 16.804 1.651 ( 14.833 14.838 0.000) 20.981 1.914 ( 0.746 0.757 0.000) 1.063 2.151 ( -3.159 -3.664 0.000) 4.838 2.801 ( -13.027 -22.017 0.000) 25.583 4.078 ( -13.334 3.201 0.000) 13.712 4.330 ( 5.630 -9.241 0.000) 10.820 4.676 ( -0.309 1.736 0.000) 1.764 4.841 ( 0.473 0.558 0.000) 0.732 4.862 ( 3.512 -1.115 0.000) 3.685 5.297 ( -1.469 -1.330 0.000) 1.982 5.329 ( -0.564 -1.089 0.000) 1.227 5.425 ( -11.489 9.991 0.000) 15.225 5.757 ( 12.913 -2.769 0.000) 13.206 7.591 ( -3.102 -3.778 0.000) 4.889 8.158 ( -0.229 0.571 0.000) 0.615 8.192 ( 0.316 0.804 0.000) 0.864 8.200 ( 0.968 0.703 0.000) 1.197 8.295 ( -0.563 -0.645 0.000) 0.857 8.565 ( -5.192 -8.162 0.000) 9.674 9.268 ( -5.675 2.704 0.000) 6.286 9.590 ( 11.310 -8.335 0.000) 14.049 10.548 ( -6.897 19.645 0.000) 20.821 10.797 ( 12.940 6.391 0.000) 14.432 12.704 ( -4.616 -9.616 0.000) 10.666 13.492 ( 0.933 0.478 0.000) 1.048 ======================= Grid point 12 (8/84) ======================= q-point: ( 0.33 0.11 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 287 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.037 ( 5.355 6.539 0.000) 8.452 1.276 ( 6.216 11.434 0.000) 13.014 1.913 ( 5.760 1.645 0.000) 5.990 1.939 ( 1.372 0.781 0.000) 1.578 2.059 ( -3.431 -3.364 0.000) 4.805 2.433 ( -4.942 -18.552 0.000) 19.199 3.920 ( -10.406 6.420 0.000) 12.228 4.341 ( 4.566 -4.719 0.000) 6.566 4.696 ( 3.449 -5.468 0.000) 6.465 4.853 ( 0.377 0.429 0.000) 0.571 4.947 ( 3.180 7.699 0.000) 8.330 5.263 ( -1.221 -0.625 0.000) 1.371 5.288 ( -14.468 7.722 0.000) 16.400 5.312 ( -0.173 -1.018 0.000) 1.033 5.925 ( 10.652 -5.070 0.000) 11.797 7.511 ( -2.346 -2.603 0.000) 3.504 8.172 ( 1.039 1.271 0.000) 1.642 8.203 ( 0.075 0.701 0.000) 0.705 8.226 ( 1.202 0.622 0.000) 1.353 8.276 ( -0.812 -0.763 0.000) 1.114 8.422 ( -3.596 -5.848 0.000) 6.865 9.221 ( -3.119 2.642 0.000) 4.088 9.674 ( 10.009 -11.584 0.000) 15.309 10.607 ( -6.239 15.163 0.000) 16.396 11.025 ( 2.823 12.158 0.000) 12.481 12.564 ( -0.178 -10.101 0.000) 10.102 13.495 ( 0.412 -1.531 0.000) 1.585 ======================= Grid point 13 (9/84) ======================= q-point: ( 0.44 0.11 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.118 ( -1.248 2.162 0.000) 2.496 1.402 ( -3.825 6.626 0.000) 7.650 1.929 ( 2.657 -4.602 0.000) 5.314 1.981 ( 0.137 -0.237 0.000) 0.274 1.983 ( 0.445 -0.770 0.000) 0.889 2.314 ( 6.966 -12.065 0.000) 13.932 3.863 ( -5.829 10.095 0.000) 11.657 4.368 ( 2.473 -4.284 0.000) 4.946 4.691 ( 4.694 -8.130 0.000) 9.388 4.859 ( -0.074 0.128 0.000) 0.147 5.103 ( -5.455 9.449 0.000) 10.911 5.113 ( -5.337 9.243 0.000) 10.673 5.249 ( -0.134 0.232 0.000) 0.268 5.305 ( 0.423 -0.732 0.000) 0.845 5.993 ( 4.902 -8.490 0.000) 9.803 7.476 ( 0.372 -0.644 0.000) 0.744 8.199 ( -0.118 0.204 0.000) 0.236 8.207 ( -0.285 0.494 0.000) 0.570 8.248 ( 0.059 -0.102 0.000) 0.118 8.256 ( 0.126 -0.218 0.000) 0.252 8.352 ( 1.266 -2.193 0.000) 2.533 9.209 ( -1.653 2.863 0.000) 3.306 9.701 ( 7.677 -13.298 0.000) 15.355 10.629 ( -6.973 12.077 0.000) 13.946 11.111 ( -6.981 12.091 0.000) 13.962 12.512 ( 5.173 -8.959 0.000) 10.345 13.489 ( 1.079 -1.870 0.000) 2.159 ======================= Grid point 21 (10/84) ======================= q-point: ( 0.22 0.22 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 175 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.023 ( 5.053 8.752 0.000) 10.106 1.285 ( 7.634 13.223 0.000) 15.269 1.864 ( 3.617 6.264 0.000) 7.233 1.931 ( 0.529 0.917 0.000) 1.059 2.072 ( -2.476 -4.288 0.000) 4.951 2.369 ( -12.051 -20.873 0.000) 24.102 4.147 ( 0.754 1.306 0.000) 1.508 4.186 ( -1.501 -2.599 0.000) 3.001 4.631 ( -2.310 -4.001 0.000) 4.620 4.852 ( 0.331 0.574 0.000) 0.663 4.962 ( 5.362 9.288 0.000) 10.725 5.273 ( -0.616 -1.067 0.000) 1.233 5.306 ( -0.659 -1.142 0.000) 1.318 5.599 ( 1.140 1.974 0.000) 2.280 5.661 ( -1.002 -1.735 0.000) 2.003 7.518 ( -2.000 -3.464 0.000) 4.000 8.172 ( 0.569 0.986 0.000) 1.138 8.210 ( 0.501 0.868 0.000) 1.002 8.214 ( 0.469 0.813 0.000) 0.939 8.279 ( -0.536 -0.928 0.000) 1.072 8.419 ( -3.764 -6.519 0.000) 7.528 9.297 ( -0.072 -0.125 0.000) 0.145 9.491 ( -1.015 -1.758 0.000) 2.030 10.736 ( 1.154 1.999 0.000) 2.308 11.092 ( 11.868 20.556 0.000) 23.735 12.495 ( -6.500 -11.258 0.000) 12.999 13.482 ( -0.785 -1.360 0.000) 1.571 ======================= Grid point 22 (11/84) ======================= q-point: ( 0.33 0.22 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 287 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.150 ( 1.574 4.558 0.000) 4.822 1.513 ( 3.399 12.618 0.000) 13.067 1.869 ( -3.434 -5.063 0.000) 6.118 1.952 ( 1.333 0.566 0.000) 1.448 1.997 ( -2.045 -2.728 0.000) 3.410 2.079 ( 2.100 -16.482 0.000) 16.615 4.083 ( -7.482 8.292 0.000) 11.169 4.273 ( 5.984 -0.803 0.000) 6.038 4.551 ( 0.819 -8.464 0.000) 8.503 4.861 ( 0.120 0.300 0.000) 0.323 5.179 ( 5.965 14.576 0.000) 15.750 5.258 ( -0.545 0.123 0.000) 0.559 5.289 ( 0.138 -1.216 0.000) 1.224 5.425 ( -17.100 5.546 0.000) 17.977 5.754 ( 10.895 -11.967 0.000) 16.184 7.468 ( -0.717 -1.645 0.000) 1.794 8.199 ( 0.906 1.601 0.000) 1.840 8.219 ( -0.306 0.973 0.000) 1.020 8.235 ( 1.167 0.362 0.000) 1.221 8.259 ( -0.730 -0.969 0.000) 1.213 8.318 ( -1.392 -4.653 0.000) 4.856 9.284 ( -2.784 3.672 0.000) 4.608 9.485 ( 4.720 -7.680 0.000) 9.015 10.747 ( -1.070 1.776 0.000) 2.073 11.426 ( -1.950 25.542 0.000) 25.617 12.302 ( 1.674 -16.827 0.000) 16.910 13.454 ( 0.112 -2.245 0.000) 2.247 ======================= Grid point 31 (12/84) ======================= q-point: ( 0.33 0.33 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.197 ( -0.000 -0.000 0.000) 0.000 1.749 ( -5.039 -8.728 0.000) 10.078 1.749 ( 5.039 8.728 0.000) 10.078 1.862 ( -0.000 -0.000 0.000) 0.000 1.963 ( -0.391 -0.677 0.000) 0.782 1.963 ( 0.391 0.677 0.000) 0.782 4.152 ( -0.000 -0.000 0.000) 0.000 4.375 ( -4.619 -8.000 0.000) 9.238 4.375 ( 4.619 8.000 0.000) 9.238 4.864 ( -0.000 -0.000 0.000) 0.000 5.268 ( -0.431 -0.747 0.000) 0.862 5.268 ( 0.431 0.747 0.000) 0.862 5.447 ( 0.000 0.000 0.000) 0.000 5.497 ( -4.331 -7.502 0.000) 8.662 5.497 ( 4.331 7.502 0.000) 8.662 7.451 ( -0.000 -0.000 0.000) 0.000 8.238 ( 0.000 0.000 0.000) 0.000 8.240 ( -0.364 -0.630 0.000) 0.728 8.240 ( 0.364 0.630 0.000) 0.728 8.243 ( -1.521 -2.635 0.000) 3.043 8.243 ( 1.521 2.635 0.000) 3.043 9.366 ( -2.465 -4.270 0.000) 4.930 9.366 ( 2.465 4.270 0.000) 4.930 10.757 ( -0.000 -0.000 0.000) 0.000 11.912 ( -11.574 -20.046 0.000) 23.148 11.912 ( 11.574 20.046 0.000) 23.148 13.429 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 91 (13/84) ======================= q-point: ( 0.00 0.00 0.08) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.360 ( 0.000 -0.000 18.027) 18.027 0.360 ( 0.000 -0.000 18.027) 18.027 1.031 ( 0.000 0.000 49.078) 49.078 1.994 ( 0.000 0.000 10.374) 10.374 2.582 ( 0.000 0.000 15.879) 15.879 3.802 ( 0.000 0.000 4.774) 4.774 4.188 ( 0.000 0.000 -5.584) 5.584 4.188 ( 0.000 0.000 -5.584) 5.584 4.616 ( 0.000 0.000 -4.070) 4.070 4.616 ( 0.000 0.000 -4.070) 4.070 5.227 ( -0.000 -0.000 -6.283) 6.283 5.227 ( 0.000 0.000 -6.283) 6.283 5.472 ( 0.000 0.000 4.523) 4.523 5.472 ( -0.000 0.000 4.523) 4.523 7.279 ( 0.000 0.000 0.393) 0.393 7.710 ( 0.000 0.000 -4.575) 4.575 8.055 ( -0.000 -0.000 -6.629) 6.629 8.055 ( 0.000 0.000 -6.629) 6.629 8.216 ( -0.000 0.000 0.943) 0.943 8.216 ( 0.000 -0.000 0.943) 0.943 9.493 ( 0.000 -0.000 4.309) 4.309 9.493 ( 0.000 -0.000 4.309) 4.309 10.168 ( 0.000 0.000 -1.062) 1.062 10.168 ( 0.000 0.000 -1.062) 1.062 10.218 ( 0.000 -0.000 -4.864) 4.864 12.034 ( 0.000 0.000 -6.435) 6.435 13.333 ( 0.000 0.000 2.955) 2.955 ======================= Grid point 92 (14/84) ======================= q-point: ( 0.11 0.00 0.08) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( 13.014 7.513 11.494) 18.919 0.694 ( 20.013 11.554 10.925) 25.561 1.146 ( 10.583 6.110 42.540) 44.261 1.999 ( 0.499 0.288 10.438) 10.454 2.527 ( -4.169 -2.407 18.542) 19.157 3.589 ( -15.842 -9.146 3.566) 18.637 4.163 ( -3.486 -2.013 -5.568) 6.870 4.263 ( 5.285 3.052 -5.429) 8.169 4.568 ( -3.514 -2.029 -5.137) 6.546 4.636 ( 1.569 0.906 -4.614) 4.957 5.211 ( -2.087 -1.205 -6.578) 7.005 5.233 ( 0.498 0.287 -6.286) 6.313 5.471 ( -0.305 -0.176 4.836) 4.849 5.493 ( 1.505 0.869 5.462) 5.731 6.504 ( -40.875 -23.599 44.549) 64.902 7.685 ( -2.195 -1.267 -4.230) 4.931 8.058 ( 0.224 0.129 -6.562) 6.567 8.089 ( 1.460 0.843 -6.955) 7.156 8.213 ( -0.237 -0.137 0.903) 0.943 8.249 ( 1.298 0.750 -2.165) 2.633 9.276 ( -24.211 -13.978 20.032) 34.392 9.406 ( -6.543 -3.778 5.088) 9.108 9.622 ( 2.115 1.221 8.556) 8.898 10.201 ( 1.438 0.830 -0.915) 1.896 10.427 ( 11.756 6.787 0.605) 13.588 12.533 ( 13.326 7.694 -31.252) 34.835 13.391 ( 4.189 2.418 1.675) 5.119 ======================= Grid point 93 (15/84) ======================= q-point: ( 0.22 0.00 0.08) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( 13.737 7.931 6.552) 17.162 1.069 ( 13.414 7.745 21.858) 26.790 1.492 ( 18.063 10.429 20.455) 29.214 2.016 ( 0.976 0.563 10.665) 10.725 2.420 ( -5.182 -2.992 18.741) 19.673 3.185 ( -19.070 -11.010 3.829) 22.351 4.031 ( -7.495 -4.327 -3.749) 9.432 4.363 ( 1.902 1.098 -7.241) 7.567 4.515 ( 0.707 0.408 -5.484) 5.544 4.669 ( 1.154 0.666 -5.842) 5.992 5.122 ( -5.495 -3.172 -5.325) 8.283 5.239 ( -0.123 -0.071 -4.852) 4.854 5.449 ( -1.634 -0.943 5.477) 5.793 5.492 ( -2.614 -1.509 13.543) 13.875 5.995 ( -6.111 -3.528 26.726) 27.642 7.617 ( -3.645 -2.104 -3.501) 5.475 8.065 ( 0.381 0.220 -6.244) 6.260 8.121 ( 1.473 0.851 -5.808) 6.052 8.208 ( -0.171 -0.099 0.715) 0.742 8.262 ( 0.080 0.046 -2.454) 2.456 8.863 ( -13.957 -8.058 12.215) 20.222 9.301 ( -3.044 -1.758 5.314) 6.371 9.754 ( 6.784 3.917 4.538) 9.053 10.239 ( 2.403 1.387 -1.076) 2.976 10.703 ( 11.490 6.634 0.699) 13.286 12.608 ( -2.263 -1.306 -20.544) 20.709 13.473 ( 2.667 1.540 0.721) 3.163 ======================= Grid point 94 (16/84) ======================= q-point: ( 0.33 0.00 0.08) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( 11.241 6.490 4.366) 13.695 1.331 ( 10.171 5.872 29.022) 31.309 1.833 ( 10.150 5.860 5.955) 13.147 2.048 ( 2.088 1.206 11.389) 11.642 2.299 ( -5.418 -3.128 16.924) 18.043 2.783 ( -15.476 -8.935 5.710) 18.760 3.861 ( -7.025 -4.056 -2.754) 8.566 4.366 ( 0.478 0.276 -3.347) 3.392 4.599 ( 5.016 2.896 -8.680) 10.436 4.687 ( 0.526 0.304 -6.209) 6.238 4.992 ( -5.814 -3.357 -6.318) 9.219 5.227 ( -0.944 -0.545 -1.475) 1.835 5.407 ( -1.920 -1.108 6.252) 6.633 5.413 ( -3.226 -1.863 15.710) 16.146 6.022 ( 4.702 2.715 9.457) 10.905 7.532 ( -3.720 -2.148 -2.855) 5.157 8.075 ( 0.527 0.304 -5.959) 5.990 8.155 ( 1.444 0.834 -4.985) 5.256 8.208 ( 0.162 0.094 -0.495) 0.529 8.262 ( 0.258 0.149 -0.984) 1.028 8.605 ( -9.380 -5.416 6.480) 12.622 9.257 ( -1.092 -0.630 5.525) 5.667 9.877 ( 3.784 2.185 3.526) 5.615 10.314 ( 3.920 2.263 -1.575) 4.793 10.913 ( 6.997 4.040 0.834) 8.122 12.532 ( -3.510 -2.026 -14.926) 15.466 13.509 ( 0.661 0.382 0.549) 0.940 ======================= Grid point 95 (17/84) ======================= q-point: ( 0.44 0.00 0.08) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( 5.385 3.109 3.336) 7.057 1.508 ( 4.784 2.762 33.940) 34.387 1.927 ( 0.145 0.084 -1.196) 1.208 2.102 ( 2.426 1.400 11.831) 12.158 2.183 ( -4.791 -2.766 14.212) 15.251 2.554 ( -4.417 -2.550 7.778) 9.302 3.745 ( -2.808 -1.621 -2.149) 3.890 4.401 ( 1.735 1.002 -1.081) 2.276 4.676 ( 0.514 0.297 -8.263) 8.285 4.729 ( 4.629 2.672 -7.508) 9.216 4.862 ( -5.749 -3.319 -10.119) 12.102 5.204 ( -0.751 -0.434 3.251) 3.365 5.364 ( -1.013 -0.585 12.685) 12.739 5.375 ( -0.856 -0.494 6.556) 6.631 6.115 ( 2.544 1.469 5.607) 6.330 7.467 ( -1.682 -0.971 -2.529) 3.189 8.086 ( 0.344 0.198 -6.286) 6.299 8.183 ( 1.005 0.580 -3.849) 4.020 8.205 ( -0.571 -0.330 -3.757) 3.815 8.293 ( 2.486 1.435 2.806) 4.014 8.435 ( -5.551 -3.205 3.192) 7.160 9.244 ( -0.246 -0.142 5.630) 5.637 9.927 ( 0.949 0.548 3.063) 3.254 10.387 ( 2.009 1.160 -1.897) 2.997 11.014 ( 2.166 1.251 1.088) 2.727 12.476 ( -1.286 -0.743 -12.875) 12.960 13.513 ( -0.065 -0.037 0.565) 0.570 ======================= Grid point 101 (18/84) ======================= q-point: ( 0.11 0.11 0.08) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.776 ( 8.479 14.686 7.290) 18.458 0.980 ( 8.535 14.783 18.144) 24.912 1.382 ( 9.950 17.235 26.841) 33.413 2.010 ( 0.460 0.797 10.565) 10.605 2.451 ( -2.869 -4.969 19.020) 19.866 3.277 ( -11.962 -20.718 3.966) 24.250 4.161 ( -1.408 -2.439 -7.832) 8.323 4.260 ( -0.141 -0.243 -2.226) 2.244 4.544 ( -0.108 -0.188 -8.326) 8.329 4.648 ( 0.265 0.458 -4.270) 4.303 5.173 ( -2.428 -4.206 -2.288) 5.369 5.223 ( -0.126 -0.219 -8.032) 8.036 5.442 ( -1.508 -2.612 8.299) 8.830 5.538 ( 1.793 3.105 4.825) 6.012 6.037 ( -9.539 -16.521 36.863) 41.507 7.638 ( -1.987 -3.441 -3.716) 5.440 8.064 ( 0.286 0.496 -6.412) 6.438 8.112 ( 0.780 1.350 -6.047) 6.245 8.212 ( 0.011 0.020 0.851) 0.851 8.260 ( 0.127 0.220 -2.606) 2.618 8.940 ( -9.248 -16.018 14.313) 23.387 9.422 ( -2.054 -3.558 6.495) 7.686 9.535 ( 0.693 1.201 3.791) 4.036 10.403 ( 6.929 12.001 -2.090) 14.015 10.553 ( 5.027 8.708 1.816) 10.218 12.609 ( -0.720 -1.247 -22.883) 22.929 13.455 ( 1.834 3.177 0.825) 3.760 ======================= Grid point 102 (19/84) ======================= q-point: ( 0.22 0.11 0.08) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 527 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( 8.891 12.688 4.541) 16.145 1.242 ( 8.790 9.665 26.279) 29.347 1.725 ( 11.040 11.668 11.304) 19.642 2.030 ( 1.060 0.889 10.884) 10.972 2.343 ( -4.130 -4.652 17.719) 18.779 2.855 ( -12.553 -21.110 5.141) 25.093 4.032 ( -11.061 2.861 -4.139) 12.152 4.286 ( 5.008 -6.153 -3.036) 8.494 4.582 ( 2.236 4.966 -9.215) 10.704 4.652 ( 1.116 -2.286 -5.194) 5.784 5.067 ( -4.999 -2.645 -0.619) 5.690 5.220 ( 0.229 -1.250 -6.637) 6.758 5.393 ( -1.055 -2.124 9.584) 9.873 5.556 ( -6.020 5.684 7.939) 11.471 5.911 ( 5.012 -5.176 16.446) 17.955 7.560 ( -2.880 -3.544 -3.074) 5.505 8.076 ( 0.285 0.917 -6.058) 6.134 8.141 ( 1.195 1.081 -5.243) 5.485 8.214 ( -0.193 0.620 0.589) 0.877 8.258 ( -0.017 -0.429 -2.177) 2.219 8.670 ( -7.567 -10.495 8.380) 15.415 9.328 ( -5.818 2.573 5.318) 8.291 9.630 ( 11.141 -8.682 3.560) 14.566 10.543 ( -6.934 20.932 -0.931) 22.070 10.797 ( 12.961 4.544 0.120) 13.735 12.528 ( -2.590 -6.841 -16.033) 17.623 13.496 ( 0.910 0.462 0.601) 1.184 ======================= Grid point 103 (20/84) ======================= q-point: ( 0.33 0.11 0.08) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 527 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.304 ( 5.977 10.329 3.266) 12.373 1.459 ( 6.706 7.020 30.847) 32.339 1.902 ( 2.332 0.561 2.397) 3.391 2.068 ( 2.332 0.591 11.529) 11.777 2.229 ( -4.504 -4.023 15.440) 16.579 2.508 ( -4.070 -17.563 7.244) 19.429 3.896 ( -9.879 6.673 -2.407) 12.162 4.320 ( 5.253 -3.971 -1.704) 6.802 4.629 ( 1.268 -4.639 -5.691) 7.450 4.704 ( 4.046 6.055 -9.200) 11.734 4.967 ( -5.983 0.726 -5.956) 8.473 5.204 ( -0.365 -1.434 -3.476) 3.778 5.373 ( -0.334 0.635 9.519) 9.546 5.475 ( -8.088 4.552 10.848) 14.276 5.996 ( 8.568 -5.236 7.581) 12.581 7.484 ( -2.232 -2.466 -2.599) 4.221 8.090 ( 0.102 1.209 -5.973) 6.095 8.170 ( 1.221 0.698 -4.675) 4.882 8.213 ( -0.705 0.271 -1.785) 1.938 8.265 ( 1.625 0.157 0.764) 1.803 8.479 ( -5.221 -6.836 4.593) 9.751 9.280 ( -2.930 2.375 5.302) 6.507 9.709 ( 9.749 -11.551 3.047) 15.419 10.610 ( -7.210 17.327 -0.208) 18.769 11.014 ( 4.049 9.364 -0.893) 10.241 12.427 ( 0.398 -8.843 -12.922) 15.663 13.500 ( 0.391 -1.397 0.669) 1.598 ======================= Grid point 104 (21/84) ======================= q-point: ( 0.44 0.11 0.08) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.419 ( -3.104 5.376 3.080) 6.930 1.564 ( -1.575 2.728 34.782) 34.925 1.892 ( 1.871 -3.240 -2.084) 4.283 2.114 ( 0.900 -1.559 10.890) 11.037 2.129 ( 0.580 -1.005 14.123) 14.170 2.402 ( 6.526 -11.303 8.655) 15.660 3.843 ( -5.889 10.199 -1.973) 11.941 4.357 ( 2.569 -4.449 -1.078) 5.249 4.610 ( 3.308 -5.729 -5.983) 8.920 4.801 ( -1.005 1.741 -4.981) 5.371 4.893 ( -3.940 6.824 -13.824) 15.912 5.191 ( 0.495 -0.858 -1.124) 1.498 5.395 ( -1.548 2.681 6.740) 7.417 5.403 ( -2.482 4.299 14.387) 15.219 6.049 ( 4.568 -7.912 5.848) 10.848 7.451 ( 0.338 -0.585 -2.435) 2.527 8.098 ( -0.564 0.977 -6.208) 6.309 8.193 ( 0.335 -0.580 -5.275) 5.317 8.197 ( -0.402 0.697 -2.247) 2.387 8.304 ( 0.523 -0.906 3.554) 3.705 8.378 ( 1.080 -1.871 2.200) 3.084 9.268 ( -1.468 2.543 5.343) 6.097 9.734 ( 7.567 -13.106 2.866) 15.402 10.634 ( -8.281 14.343 0.032) 16.562 11.097 ( -5.305 9.189 -1.174) 10.676 12.386 ( 4.825 -8.357 -12.084) 15.465 13.494 ( 0.982 -1.700 0.756) 2.103 ======================= Grid point 112 (22/84) ======================= q-point: ( 0.22 0.22 0.08) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( 7.138 12.363 2.647) 14.519 1.431 ( 5.394 9.343 28.846) 30.797 1.883 ( 2.004 3.471 5.674) 6.946 2.049 ( 0.611 1.058 11.059) 11.127 2.250 ( -2.703 -4.681 16.218) 17.095 2.440 ( -11.458 -19.846 6.813) 23.908 4.098 ( 1.272 2.203 -4.287) 4.985 4.184 ( -1.241 -2.149 -0.268) 2.496 4.587 ( -2.335 -4.045 -4.184) 6.270 4.700 ( 3.916 6.783 -9.864) 12.596 5.026 ( -0.737 -1.277 -0.804) 1.680 5.197 ( -0.712 -1.233 -8.803) 8.918 5.381 ( 0.495 0.857 9.693) 9.743 5.653 ( 0.871 1.508 3.193) 3.637 5.813 ( -1.635 -2.833 14.926) 15.280 7.491 ( -1.882 -3.260 -2.639) 4.598 8.097 ( 0.702 1.216 -5.825) 5.992 8.161 ( 0.559 0.969 -4.983) 5.107 8.229 ( 0.523 0.907 0.987) 1.439 8.245 ( -0.434 -0.752 -1.989) 2.170 8.486 ( -4.648 -8.050 5.310) 10.705 9.353 ( -0.215 -0.372 4.980) 4.998 9.529 ( -0.997 -1.727 3.405) 3.946 10.769 ( 1.352 2.342 2.857) 3.934 11.042 ( 11.346 19.652 -4.816) 23.197 12.362 ( -5.593 -9.687 -12.600) 16.849 13.487 ( -0.705 -1.222 0.763) 1.604 ======================= Grid point 113 (23/84) ======================= q-point: ( 0.33 0.22 0.08) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 527 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.515 ( 1.930 10.958 3.650) 11.710 1.590 ( 4.168 6.023 30.965) 31.820 1.852 ( -3.075 -5.065 1.038) 6.015 2.065 ( 0.808 -2.387 9.947) 10.261 2.133 ( -3.398 -6.374 12.023) 14.026 2.201 ( 2.168 -9.893 12.150) 15.817 4.069 ( -7.671 9.559 -1.656) 12.368 4.252 ( 6.670 -1.854 -1.684) 7.125 4.502 ( 0.035 -7.930 -4.569) 9.153 4.811 ( 1.970 3.542 -4.906) 6.364 5.021 ( -2.201 4.725 -10.409) 11.641 5.171 ( -0.098 -2.126 -8.042) 8.319 5.432 ( 1.953 5.761 9.752) 11.494 5.564 ( -10.642 3.814 9.337) 14.662 5.837 ( 8.486 -10.396 9.125) 16.228 7.444 ( -0.686 -1.535 -2.351) 2.890 8.119 ( -0.077 1.663 -5.838) 6.071 8.175 ( 0.733 -0.479 -5.423) 5.493 8.222 ( -1.370 0.811 -1.185) 1.985 8.267 ( 2.571 0.140 1.734) 3.104 8.361 ( -2.492 -5.026 3.080) 6.400 9.336 ( -2.649 3.288 4.715) 6.329 9.524 ( 4.564 -7.392 3.449) 9.347 10.784 ( -1.384 2.536 3.169) 4.288 11.364 ( -1.367 23.786 -5.931) 24.552 12.189 ( 1.641 -15.662 -10.828) 19.111 13.462 ( 0.112 -2.030 1.068) 2.296 ======================= Grid point 122 (24/84) ======================= q-point: ( 0.33 0.33 0.08) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.646 ( -0.000 -0.000 37.186) 37.186 1.725 ( -4.206 -7.285 -1.278) 8.509 1.725 ( 4.206 7.285 -1.278) 8.509 1.957 ( -0.000 -0.000 9.001) 9.001 2.113 ( -0.967 -1.674 13.144) 13.286 2.113 ( 0.967 1.674 13.144) 13.286 4.162 ( -0.000 -0.000 0.942) 0.942 4.331 ( -4.499 -7.793 -4.287) 9.968 4.331 ( 4.499 7.793 -4.287) 9.968 4.841 ( -0.000 -0.000 -1.962) 1.962 5.114 ( -1.999 -3.463 -11.458) 12.136 5.114 ( 1.999 3.463 -11.458) 12.136 5.580 ( -2.911 -5.042 4.368) 7.278 5.580 ( 2.911 5.042 4.368) 7.278 5.665 ( -0.000 -0.000 19.612) 19.612 7.429 ( -0.000 -0.000 -2.241) 2.241 8.152 ( -0.823 -1.425 -5.793) 6.022 8.152 ( 0.823 1.425 -5.793) 6.022 8.235 ( 0.000 0.000 -0.350) 0.350 8.287 ( -1.233 -2.136 2.071) 3.220 8.287 ( 1.233 2.136 2.071) 3.220 9.411 ( -2.281 -3.950 4.041) 6.093 9.411 ( 2.281 3.950 4.041) 6.093 10.800 ( -0.000 -0.000 3.768) 3.768 11.822 ( -10.941 -18.950 -8.644) 23.528 11.822 ( 10.941 18.950 -8.644) 23.528 13.439 ( -0.000 -0.000 1.316) 1.316 ======================= Grid point 182 (25/84) ======================= q-point: ( 0.00 0.00 0.15) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.734 ( 0.000 0.000 18.977) 18.977 0.734 ( 0.000 0.000 18.977) 18.977 1.949 ( 0.000 0.000 40.808) 40.808 2.270 ( 0.000 -0.000 16.012) 16.012 3.032 ( 0.000 0.000 27.694) 27.694 3.943 ( 0.000 0.000 8.949) 8.949 4.035 ( 0.000 0.000 -9.039) 9.039 4.035 ( 0.000 0.000 -9.039) 9.039 4.496 ( 0.000 0.000 -7.717) 7.717 4.496 ( 0.000 -0.000 -7.717) 7.717 5.097 ( 0.000 0.000 -6.864) 6.864 5.097 ( 0.000 0.000 -6.864) 6.864 5.522 ( 0.000 0.000 0.143) 0.143 5.522 ( 0.000 0.000 0.143) 0.143 7.294 ( 0.000 -0.000 1.175) 1.175 7.575 ( 0.000 0.000 -8.645) 8.645 7.927 ( -0.000 0.000 -5.292) 5.292 7.927 ( 0.000 -0.000 -5.292) 5.292 8.217 ( -0.000 0.000 -0.596) 0.596 8.217 ( 0.000 0.000 -0.596) 0.596 9.598 ( 0.000 0.000 5.524) 5.524 9.598 ( 0.000 0.000 5.524) 5.524 10.077 ( 0.000 -0.000 -8.954) 8.954 10.137 ( 0.000 0.000 -1.868) 1.868 10.137 ( 0.000 0.000 -1.868) 1.868 11.867 ( 0.000 0.000 -9.489) 9.489 13.400 ( 0.000 -0.000 3.176) 3.176 ======================= Grid point 183 (26/84) ======================= q-point: ( 0.11 0.00 0.15) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( 7.758 4.479 16.297) 18.597 0.932 ( 15.082 8.708 13.489) 22.028 2.002 ( 4.604 2.658 39.188) 39.547 2.277 ( 0.646 0.373 16.101) 16.118 3.000 ( -2.890 -1.668 27.945) 28.143 3.680 ( -15.920 -9.191 4.451) 18.914 4.015 ( -2.261 -1.306 -8.689) 9.073 4.165 ( 5.005 2.889 -3.941) 6.995 4.443 ( -3.901 -2.252 -7.341) 8.612 4.512 ( 1.201 0.693 -7.526) 7.653 5.073 ( -2.281 -1.317 -7.156) 7.625 5.098 ( 0.264 0.153 -7.130) 7.137 5.525 ( -0.018 -0.010 0.222) 0.223 5.550 ( 2.326 1.343 0.094) 2.688 6.990 ( -22.220 -12.829 12.207) 28.414 7.559 ( -1.424 -0.822 -8.091) 8.257 7.930 ( 0.256 0.148 -5.313) 5.322 7.950 ( 1.648 0.952 -5.962) 6.258 8.215 ( -0.211 -0.122 -0.522) 0.576 8.225 ( 0.513 0.296 -0.565) 0.819 9.497 ( -10.567 -6.101 5.985) 13.591 9.537 ( -9.644 -5.568 6.503) 12.895 9.767 ( -3.849 -2.222 3.698) 5.782 10.172 ( 1.630 0.941 -1.925) 2.692 10.406 ( 13.334 7.698 -3.237) 15.733 12.026 ( 8.932 5.157 -19.410) 21.980 13.438 ( 2.868 1.656 2.516) 4.159 ======================= Grid point 184 (27/84) ======================= q-point: ( 0.22 0.00 0.15) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( 10.459 6.039 12.042) 17.055 1.303 ( 16.524 9.540 7.567) 20.526 2.136 ( 6.420 3.707 34.346) 35.137 2.300 ( 1.535 0.886 16.607) 16.702 2.906 ( -5.351 -3.090 28.398) 29.062 3.295 ( -17.441 -10.069 6.641) 21.206 3.921 ( -5.880 -3.395 -6.956) 9.721 4.249 ( 2.620 1.513 -4.625) 5.526 4.376 ( -1.011 -0.584 -7.686) 7.774 4.537 ( 0.817 0.472 -7.334) 7.394 4.989 ( -5.164 -2.982 -7.040) 9.226 5.109 ( 0.592 0.342 -7.434) 7.465 5.511 ( -1.296 -0.748 0.261) 1.519 5.611 ( 2.585 1.492 0.529) 3.031 6.531 ( -15.519 -8.960 21.704) 28.146 7.513 ( -2.652 -1.531 -6.788) 7.447 7.938 ( 0.474 0.274 -5.424) 5.452 7.992 ( 2.070 1.195 -6.056) 6.511 8.206 ( -0.678 -0.391 -0.619) 0.998 8.238 ( 0.770 0.445 0.026) 0.890 9.087 ( -18.117 -10.460 8.662) 22.642 9.430 ( -2.724 -1.573 6.826) 7.516 9.845 ( 5.630 3.251 3.623) 7.443 10.207 ( 1.923 1.111 -2.087) 3.047 10.698 ( 11.964 6.908 -1.765) 13.928 12.146 ( 1.846 1.066 -22.875) 22.974 13.501 ( 2.367 1.366 1.953) 3.359 ======================= Grid point 185 (28/84) ======================= q-point: ( 0.33 0.00 0.15) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.272 ( 9.539 5.507 9.133) 14.308 1.635 ( 12.561 7.252 3.781) 14.989 2.233 ( 1.487 0.858 26.724) 26.779 2.358 ( 3.288 1.898 19.307) 19.676 2.768 ( -6.800 -3.926 28.641) 29.698 2.944 ( -12.618 -7.285 9.779) 17.548 3.780 ( -5.984 -3.455 -5.163) 8.625 4.303 ( 2.983 1.722 -2.865) 4.480 4.401 ( 2.479 1.432 -10.189) 10.584 4.551 ( 0.486 0.281 -7.604) 7.624 4.850 ( -7.053 -4.072 -6.921) 10.688 5.121 ( 0.505 0.291 -7.075) 7.099 5.474 ( -1.725 -0.996 0.162) 1.999 5.643 ( 0.154 0.089 3.597) 3.601 6.333 ( -2.992 -1.728 19.345) 19.651 7.447 ( -2.997 -1.730 -5.461) 6.465 7.949 ( 0.422 0.244 -5.672) 5.693 8.039 ( 2.006 1.158 -5.677) 6.131 8.182 ( -1.416 -0.818 -1.142) 1.994 8.269 ( 2.198 1.269 1.059) 2.750 8.740 ( -12.848 -7.418 6.125) 16.050 9.391 ( -0.930 -0.537 7.097) 7.178 9.949 ( 3.196 1.845 2.974) 4.740 10.268 ( 3.355 1.937 -2.839) 4.803 10.920 ( 7.573 4.372 -0.618) 8.767 12.145 ( -1.136 -0.656 -21.828) 21.867 13.536 ( 0.815 0.471 2.229) 2.420 ======================= Grid point 186 (29/84) ======================= q-point: ( 0.44 0.00 0.15) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( 4.655 2.687 7.559) 9.275 1.840 ( 4.978 2.874 -1.626) 5.973 2.228 ( -0.882 -0.509 27.014) 27.033 2.406 ( 0.899 0.519 17.107) 17.139 2.622 ( -4.682 -2.703 29.832) 30.318 2.775 ( -2.923 -1.687 13.559) 13.972 3.680 ( -2.434 -1.405 -4.164) 5.024 4.369 ( 1.784 1.030 -2.484) 3.227 4.486 ( 5.381 3.107 -10.296) 12.026 4.557 ( -0.123 -0.071 -8.461) 8.462 4.686 ( -6.845 -3.952 -7.323) 10.775 5.130 ( 0.218 0.126 -6.594) 6.599 5.444 ( -0.784 -0.452 0.093) 0.910 5.635 ( -0.429 -0.248 6.881) 6.899 6.324 ( 0.638 0.368 15.502) 15.520 7.393 ( -1.444 -0.834 -4.690) 4.978 7.956 ( 0.152 0.088 -5.924) 5.926 8.078 ( 1.271 0.734 -5.335) 5.533 8.149 ( -1.208 -0.698 -1.663) 2.171 8.342 ( 4.173 2.409 1.960) 5.202 8.508 ( -7.714 -4.454 3.731) 9.658 9.380 ( -0.191 -0.110 7.224) 7.228 9.990 ( 0.745 0.430 2.622) 2.760 10.333 ( 1.792 1.035 -3.397) 3.978 11.033 ( 2.495 1.441 0.364) 2.904 12.121 ( -0.646 -0.373 -21.198) 21.212 13.544 ( 0.067 0.038 2.664) 2.665 ======================= Grid point 192 (30/84) ======================= q-point: ( 0.11 0.11 0.15) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.983 ( 6.036 10.454 12.821) 17.610 1.199 ( 9.590 16.610 8.998) 21.185 2.098 ( 3.893 6.742 36.093) 36.923 2.291 ( 0.600 1.039 16.268) 16.313 2.937 ( -2.745 -4.754 28.277) 28.805 3.383 ( -11.101 -19.227 5.972) 22.991 3.998 ( -0.965 -1.672 -8.504) 8.721 4.200 ( 0.509 0.881 -3.455) 3.601 4.387 ( -1.335 -2.312 -7.646) 8.099 4.530 ( 0.427 0.740 -7.035) 7.087 5.056 ( -0.848 -1.469 -8.375) 8.545 5.072 ( -1.050 -1.818 -6.328) 6.667 5.526 ( -0.263 -0.455 0.680) 0.859 5.588 ( 1.528 2.647 -0.342) 3.076 6.631 ( -11.237 -19.463 20.746) 30.586 7.526 ( -1.430 -2.476 -7.183) 7.732 7.937 ( 0.344 0.597 -5.321) 5.366 7.979 ( 1.093 1.893 -6.172) 6.548 8.216 ( 0.115 0.199 -0.275) 0.358 8.229 ( 0.060 0.103 -0.477) 0.492 9.186 ( -10.741 -18.603 8.994) 23.288 9.561 ( -2.836 -4.913 6.160) 8.374 9.626 ( 0.411 0.712 4.785) 4.855 10.344 ( 6.100 10.565 -3.607) 12.722 10.567 ( 5.706 9.883 -1.184) 11.474 12.125 ( 1.717 2.974 -22.625) 22.884 13.485 ( 1.527 2.644 2.017) 3.659 ======================= Grid point 193 (31/84) ======================= q-point: ( 0.22 0.11 0.15) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 527 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.202 ( 7.565 9.788 9.323) 15.490 1.516 ( 10.947 11.292 5.504) 16.662 2.229 ( 2.877 5.359 30.509) 31.110 2.322 ( 2.240 1.176 17.382) 17.565 2.821 ( -4.845 -5.469 28.524) 29.445 2.997 ( -11.026 -19.017 8.507) 23.571 3.923 ( -7.849 2.770 -6.467) 10.540 4.225 ( 4.059 -3.155 -3.193) 6.052 4.391 ( 1.823 2.806 -9.021) 9.621 4.531 ( 0.103 -1.518 -6.831) 6.999 4.964 ( -7.643 0.149 -7.214) 10.511 5.076 ( 2.904 -3.539 -7.396) 8.699 5.502 ( -1.745 -0.270 0.996) 2.028 5.640 ( 1.399 1.765 -0.097) 2.255 6.348 ( -5.165 -8.595 22.283) 24.436 7.468 ( -2.202 -2.821 -5.918) 6.915 7.951 ( 0.305 1.051 -5.408) 5.517 8.019 ( 1.621 1.373 -6.041) 6.403 8.209 ( -1.664 0.684 -0.503) 1.868 8.242 ( 1.756 -0.014 0.341) 1.789 8.840 ( -10.775 -13.445 7.537) 18.806 9.453 ( -5.548 2.192 6.509) 8.829 9.711 ( 10.207 -8.694 3.969) 13.983 10.495 ( -5.448 20.529 -3.852) 21.586 10.794 ( 12.033 3.326 -1.010) 12.526 12.129 ( -0.431 -3.236 -21.686) 21.930 13.524 ( 0.980 0.672 2.158) 2.463 ======================= Grid point 194 (32/84) ======================= q-point: ( 0.33 0.11 0.15) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 527 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( 5.698 7.999 7.090) 12.113 1.758 ( 7.790 4.554 1.230) 9.107 2.265 ( -2.033 2.599 25.960) 26.169 2.380 ( 2.187 -0.030 19.004) 19.129 2.663 ( -5.386 -8.536 25.002) 26.963 2.721 ( -1.899 -11.786 16.179) 20.107 3.824 ( -8.756 6.966 -4.653) 12.118 4.279 ( 5.720 -3.105 -2.505) 6.974 4.477 ( 1.688 3.463 -9.099) 9.881 4.519 ( 2.557 -0.823 -8.355) 8.777 4.819 ( -9.546 0.277 -7.553) 12.176 5.089 ( 2.562 -3.495 -7.126) 8.340 5.474 ( -1.906 1.205 0.436) 2.296 5.656 ( -0.984 1.192 3.003) 3.378 6.272 ( 2.034 -4.486 18.849) 19.482 7.408 ( -1.837 -2.049 -4.898) 5.619 7.964 ( -0.189 1.294 -5.684) 5.833 8.057 ( 1.720 0.565 -5.610) 5.894 8.179 ( -2.296 0.550 -1.022) 2.573 8.290 ( 3.598 0.842 1.372) 3.942 8.577 ( -7.707 -8.580 4.734) 12.467 9.409 ( -2.448 1.797 6.793) 7.441 9.777 ( 8.904 -10.972 3.295) 14.509 10.577 ( -8.182 20.100 -3.331) 21.955 10.993 ( 6.298 4.449 -1.375) 7.832 12.078 ( 0.803 -6.523 -20.525) 21.552 13.533 ( 0.469 -0.842 2.747) 2.911 ======================= Grid point 195 (33/84) ======================= q-point: ( 0.44 0.11 0.15) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( -2.144 3.714 6.146) 7.494 1.845 ( 1.260 -2.183 -2.441) 3.509 2.254 ( -1.812 3.138 27.616) 27.853 2.385 ( 1.757 -3.042 15.012) 15.418 2.579 ( 0.929 -1.609 31.446) 31.501 2.650 ( 5.132 -8.890 15.148) 18.298 3.782 ( -5.847 10.128 -4.088) 12.388 4.323 ( 2.358 -4.084 -2.359) 5.272 4.474 ( 3.095 -5.361 -7.541) 9.757 4.626 ( -3.701 6.409 -11.890) 14.006 4.678 ( -1.802 3.121 -6.559) 7.484 5.093 ( 2.138 -3.702 -6.876) 8.097 5.464 ( -1.443 2.500 -0.072) 2.888 5.650 ( -0.803 1.390 5.121) 5.366 6.276 ( 2.797 -4.844 16.970) 17.868 7.380 ( 0.261 -0.453 -4.523) 4.553 7.969 ( -0.695 1.204 -5.863) 6.026 8.078 ( 0.435 -0.753 -5.374) 5.443 8.158 ( -0.920 1.594 -1.296) 2.251 8.362 ( 0.877 -1.519 2.006) 2.665 8.434 ( 1.038 -1.798 3.300) 3.899 9.398 ( -1.082 1.874 6.883) 7.215 9.798 ( 7.072 -12.248 3.078) 14.474 10.606 ( -10.299 17.838 -3.102) 20.830 11.071 ( -1.934 3.351 -1.372) 4.105 12.050 ( 3.962 -6.863 -20.282) 21.775 13.532 ( 0.689 -1.194 3.074) 3.370 ======================= Grid point 203 (34/84) ======================= q-point: ( 0.22 0.22 0.15) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.399 ( 5.802 10.049 6.252) 13.181 1.707 ( 4.414 7.645 2.675) 9.224 2.323 ( 2.004 3.472 29.820) 30.088 2.340 ( 0.592 1.025 16.711) 16.753 2.628 ( -9.844 -17.051 11.224) 22.664 2.703 ( -3.753 -6.501 28.496) 29.468 3.988 ( 1.606 2.781 -6.485) 7.236 4.171 ( -0.551 -0.955 -1.235) 1.656 4.474 ( -2.398 -4.154 -6.538) 8.109 4.494 ( 4.311 7.467 -9.902) 13.129 4.961 ( -1.992 -3.450 -4.490) 6.003 4.995 ( -1.173 -2.031 -10.794) 11.046 5.504 ( 0.351 0.608 1.389) 1.556 5.672 ( 0.526 0.912 -1.917) 2.187 6.222 ( -2.411 -4.176 22.617) 23.125 7.413 ( -1.525 -2.641 -5.014) 5.868 7.976 ( 0.760 1.316 -5.311) 5.524 8.042 ( 0.563 0.975 -6.025) 6.129 8.220 ( -0.235 -0.407 -0.386) 0.608 8.247 ( 0.867 1.502 0.858) 1.935 8.599 ( -6.272 -10.863 5.408) 13.660 9.471 ( -0.413 -0.716 6.209) 6.264 9.610 ( -0.958 -1.659 4.262) 4.673 10.822 ( 1.921 3.328 1.623) 4.171 10.906 ( 9.917 17.178 -8.387) 21.535 12.025 ( -4.057 -7.027 -19.529) 21.147 13.523 ( -0.360 -0.623 2.888) 2.977 ======================= Grid point 204 (35/84) ======================= q-point: ( 0.33 0.22 0.15) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 527 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.569 ( 2.367 8.458 3.919) 9.618 1.791 ( 1.811 -1.262 -0.586) 2.284 2.310 ( -1.043 -7.795 13.813) 15.895 2.341 ( -3.508 4.573 26.963) 27.572 2.474 ( 5.842 -4.455 20.945) 22.196 2.579 ( -3.448 -6.172 28.495) 29.359 4.002 ( -6.607 10.457 -5.110) 13.383 4.219 ( 6.641 -2.514 -1.474) 7.252 4.380 ( -1.037 -7.797 -7.009) 10.536 4.661 ( 5.135 9.322 -9.440) 14.226 4.832 ( -9.674 0.641 -8.163) 12.674 4.994 ( 3.724 -6.022 -8.847) 11.331 5.525 ( -0.934 3.903 -0.115) 4.015 5.667 ( -0.605 -0.836 -0.509) 1.151 6.180 ( 1.655 -4.091 22.249) 22.682 7.375 ( -0.573 -1.242 -4.441) 4.647 7.996 ( -0.371 1.849 -5.486) 5.801 8.056 ( 0.923 -0.729 -5.532) 5.656 8.201 ( -1.875 1.539 -0.718) 2.530 8.302 ( 3.854 0.557 1.663) 4.234 8.428 ( -3.823 -6.449 3.430) 8.244 9.450 ( -2.298 2.466 6.070) 6.943 9.606 ( 4.122 -6.635 4.289) 8.911 10.843 ( -2.740 5.322 1.723) 6.228 11.201 ( 0.974 18.111 -9.673) 20.555 11.888 ( 1.181 -12.978 -18.131) 22.328 13.509 ( 0.141 -1.352 3.645) 3.890 ======================= Grid point 213 (36/84) ======================= q-point: ( 0.33 0.33 0.15) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.717 ( -3.060 -5.300 0.673) 6.157 1.717 ( 3.060 5.300 0.673) 6.157 2.200 ( -0.000 -0.000 14.211) 14.211 2.443 ( -1.285 -2.225 18.487) 18.665 2.443 ( 1.285 2.225 18.487) 18.665 2.471 ( -0.000 -0.000 41.228) 41.228 4.188 ( 0.000 0.000 1.620) 1.620 4.208 ( -4.237 -7.338 -7.604) 11.385 4.208 ( 4.237 7.338 -7.604) 11.385 4.797 ( 0.000 0.000 -2.107) 2.107 4.866 ( -2.815 -4.875 -12.592) 13.793 4.866 ( 2.815 4.875 -12.592) 13.793 5.612 ( -2.196 -3.803 -1.589) 4.670 5.612 ( 2.196 3.803 -1.589) 4.670 6.138 ( -0.000 -0.000 24.730) 24.730 7.362 ( -0.000 -0.000 -4.264) 4.264 8.031 ( -0.845 -1.464 -5.351) 5.612 8.031 ( 0.845 1.464 -5.351) 5.612 8.221 ( -0.000 -0.000 -1.044) 1.044 8.333 ( -1.606 -2.781 2.492) 4.065 8.333 ( 1.606 2.781 2.492) 4.065 9.509 ( -1.859 -3.221 5.186) 6.381 9.509 ( 1.859 3.221 5.186) 6.381 10.879 ( -0.000 -0.000 3.255) 3.255 11.578 ( -9.290 -16.090 -14.860) 23.791 11.578 ( 9.290 16.090 -14.860) 23.791 13.494 ( -0.000 -0.000 4.131) 4.131 ======================= Grid point 273 (37/84) ======================= q-point: ( 0.00 0.00 0.23) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.131 ( 0.000 0.000 20.334) 20.334 1.131 ( 0.000 0.000 20.334) 20.334 2.608 ( 0.000 0.000 16.655) 16.655 2.670 ( 0.000 0.000 30.658) 30.658 3.652 ( 0.000 0.000 31.914) 31.914 3.840 ( 0.000 0.000 -9.864) 9.864 3.840 ( 0.000 0.000 -9.864) 9.864 4.157 ( 0.000 -0.000 11.960) 11.960 4.302 ( 0.000 0.000 -11.534) 11.534 4.302 ( 0.000 0.000 -11.534) 11.534 4.940 ( -0.000 0.000 -8.798) 8.798 4.940 ( 0.000 -0.000 -8.798) 8.798 5.479 ( 0.000 0.000 -3.953) 3.953 5.479 ( 0.000 -0.000 -3.953) 3.953 7.332 ( 0.000 0.000 2.738) 2.738 7.367 ( 0.000 0.000 -11.671) 11.671 7.862 ( 0.000 0.000 -0.980) 0.980 7.862 ( 0.000 0.000 -0.980) 0.980 8.199 ( -0.000 0.000 -1.009) 1.009 8.199 ( 0.000 0.000 -1.009) 1.009 9.702 ( 0.000 0.000 4.519) 4.519 9.702 ( 0.000 0.000 4.519) 4.519 9.866 ( 0.000 0.000 -11.616) 11.616 10.095 ( 0.000 -0.000 -2.228) 2.228 10.095 ( -0.000 0.000 -2.228) 2.228 11.671 ( 0.000 -0.000 -9.498) 9.498 13.449 ( 0.000 0.000 1.565) 1.565 ======================= Grid point 274 (38/84) ======================= q-point: ( 0.11 0.00 0.23) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.188 ( 4.809 2.776 19.024) 19.818 1.240 ( 8.854 5.112 16.848) 19.707 2.617 ( 0.767 0.443 16.742) 16.765 2.698 ( 2.352 1.358 29.585) 29.710 3.607 ( -3.844 -2.219 28.839) 29.179 3.714 ( -10.207 -5.893 -1.739) 11.914 3.831 ( -1.322 -0.763 -8.277) 8.416 4.136 ( -0.663 -0.383 0.247) 0.804 4.271 ( -2.261 -1.305 -9.334) 9.692 4.350 ( 2.741 1.583 -6.683) 7.394 4.915 ( -2.208 -1.275 -8.612) 8.982 4.938 ( -0.016 -0.009 -8.763) 8.763 5.482 ( -0.165 -0.095 -4.148) 4.152 5.500 ( 1.833 1.058 -4.559) 5.026 7.164 ( -12.886 -7.440 6.570) 16.266 7.364 ( -0.350 -0.202 -10.958) 10.965 7.864 ( 0.133 0.077 -1.110) 1.121 7.871 ( 0.907 0.523 -1.543) 1.864 8.199 ( -0.033 -0.019 -0.881) 0.881 8.220 ( 1.436 0.829 0.067) 1.660 9.565 ( -12.989 -7.499 -0.215) 15.000 9.650 ( -5.708 -3.296 4.926) 8.229 9.792 ( 2.133 1.232 0.149) 2.468 10.127 ( 1.669 0.963 -2.427) 3.099 10.306 ( 13.718 7.920 -5.929) 16.914 11.705 ( 2.142 1.237 -13.052) 13.284 13.480 ( 2.461 1.421 1.462) 3.195 ======================= Grid point 275 (39/84) ======================= q-point: ( 0.22 0.00 0.23) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.330 ( 7.453 4.303 16.238) 18.377 1.476 ( 11.027 6.367 10.115) 16.262 2.640 ( 1.182 0.682 17.182) 17.236 2.765 ( 3.215 1.856 26.535) 26.794 3.419 ( -13.272 -7.662 6.265) 16.556 3.513 ( -5.870 -3.389 26.978) 27.817 3.766 ( -4.320 -2.494 -7.644) 9.128 4.145 ( 1.342 0.775 -6.940) 7.111 4.232 ( -0.690 -0.398 -5.256) 5.316 4.392 ( 0.906 0.523 -5.781) 5.875 4.840 ( -4.446 -2.567 -7.662) 9.223 4.944 ( 0.565 0.326 -8.681) 8.705 5.461 ( -1.680 -0.970 -4.824) 5.199 5.553 ( 2.529 1.460 -5.673) 6.381 6.870 ( -11.263 -6.503 12.854) 18.286 7.348 ( -1.089 -0.629 -9.193) 9.278 7.866 ( 0.083 0.048 -1.661) 1.664 7.903 ( 1.887 1.090 -2.275) 3.150 8.195 ( -0.475 -0.274 -0.448) 0.708 8.254 ( 1.597 0.922 1.597) 2.439 9.198 ( -17.313 -9.996 2.387) 20.133 9.561 ( -2.442 -1.410 5.987) 6.618 9.890 ( 5.141 2.968 1.003) 6.021 10.159 ( 1.495 0.863 -2.519) 3.053 10.616 ( 13.090 7.558 -6.230) 16.349 11.730 ( -0.223 -0.129 -17.786) 17.788 13.542 ( 2.664 1.538 1.707) 3.518 ======================= Grid point 276 (40/84) ======================= q-point: ( 0.33 0.00 0.23) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.503 ( 7.489 4.324 13.571) 16.092 1.694 ( 7.750 4.474 3.717) 9.690 2.665 ( 1.016 0.586 18.033) 18.072 2.810 ( -0.201 -0.116 21.868) 21.869 3.155 ( -8.540 -4.931 10.347) 14.293 3.381 ( -5.646 -3.260 28.838) 29.566 3.661 ( -4.447 -2.567 -6.085) 7.962 4.188 ( 2.236 1.291 -10.152) 10.475 4.255 ( 2.862 1.652 -2.955) 4.433 4.395 ( -0.416 -0.240 -6.579) 6.597 4.718 ( -6.363 -3.673 -6.044) 9.513 4.960 ( 0.754 0.435 -8.493) 8.538 5.415 ( -2.070 -1.195 -5.610) 6.098 5.601 ( 1.583 0.914 -6.316) 6.575 6.703 ( -3.671 -2.120 16.039) 16.590 7.316 ( -1.722 -0.994 -7.290) 7.556 7.868 ( 0.038 0.022 -2.272) 2.272 7.950 ( 2.215 1.279 -2.613) 3.656 8.173 ( -1.464 -0.845 0.199) 1.702 8.299 ( 2.628 1.517 2.095) 3.687 8.839 ( -14.105 -8.144 3.622) 16.685 9.528 ( -0.775 -0.447 6.168) 6.232 9.986 ( 2.922 1.687 0.613) 3.429 10.205 ( 2.573 1.485 -3.241) 4.397 10.870 ( 9.234 5.331 -4.561) 11.597 11.700 ( -2.099 -1.212 -21.052) 21.191 13.589 ( 1.515 0.875 2.549) 3.091 ======================= Grid point 277 (41/84) ======================= q-point: ( 0.44 0.00 0.23) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.639 ( 3.838 2.216 11.916) 12.714 1.805 ( 2.180 1.259 -0.603) 2.589 2.683 ( 0.500 0.289 19.229) 19.238 2.756 ( -2.740 -1.582 16.739) 17.035 3.064 ( -0.815 -0.470 14.465) 14.495 3.281 ( -2.683 -1.549 30.765) 30.921 3.587 ( -1.852 -1.069 -4.551) 5.028 4.231 ( 1.248 0.721 -10.283) 10.383 4.342 ( 3.003 1.734 -7.842) 8.574 4.393 ( 1.559 0.900 -4.287) 4.650 4.569 ( -6.140 -3.545 -4.117) 8.198 4.973 ( 0.334 0.193 -8.399) 8.408 5.380 ( -0.878 -0.507 -6.069) 6.153 5.623 ( 0.452 0.261 -6.214) 6.236 6.673 ( -0.054 -0.031 16.751) 16.751 7.282 ( -0.984 -0.568 -6.135) 6.240 7.868 ( 0.018 0.010 -2.523) 2.523 7.994 ( 1.396 0.806 -2.563) 3.028 8.137 ( -1.320 -0.762 0.442) 1.587 8.375 ( 3.799 2.193 1.403) 4.606 8.585 ( -7.923 -4.575 4.085) 10.019 9.519 ( -0.140 -0.081 6.253) 6.255 10.023 ( 0.652 0.376 0.560) 0.938 10.256 ( 1.468 0.848 -3.985) 4.331 11.017 ( 3.512 2.028 -2.068) 4.552 11.657 ( -1.289 -0.744 -23.803) 23.850 13.610 ( 0.422 0.244 3.311) 3.346 ======================= Grid point 283 (42/84) ======================= q-point: ( 0.11 0.11 0.23) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( 3.957 6.853 16.825) 18.593 1.410 ( 6.419 11.119 12.159) 17.683 2.634 ( 0.745 1.290 16.874) 16.940 2.745 ( 1.886 3.266 27.675) 27.931 3.489 ( -8.875 -15.372 3.618) 18.115 3.534 ( -2.924 -5.064 27.530) 28.144 3.823 ( -0.575 -0.995 -7.909) 7.992 4.124 ( -0.248 -0.429 -4.523) 4.550 4.236 ( -0.844 -1.461 -6.642) 6.853 4.388 ( 0.874 1.514 -5.661) 5.925 4.881 ( -1.424 -2.467 -8.935) 9.378 4.926 ( -0.461 -0.799 -7.974) 8.027 5.485 ( -0.169 -0.293 -4.164) 4.178 5.522 ( 0.911 1.577 -5.827) 6.105 6.942 ( -7.517 -13.020 11.459) 18.903 7.353 ( -0.568 -0.984 -9.751) 9.817 7.872 ( 0.340 0.589 -0.888) 1.118 7.886 ( 0.694 1.201 -2.730) 3.062 8.206 ( 0.352 0.611 -0.623) 0.941 8.237 ( 0.481 0.833 1.290) 1.609 9.297 ( -9.831 -17.028 2.008) 19.765 9.659 ( -1.876 -3.249 3.823) 5.356 9.716 ( 0.127 0.219 3.930) 3.938 10.263 ( 4.952 8.577 -4.261) 10.781 10.493 ( 6.610 11.448 -5.824) 14.445 11.727 ( 0.176 0.304 -16.591) 16.595 13.525 ( 1.598 2.768 1.584) 3.567 ======================= Grid point 284 (43/84) ======================= q-point: ( 0.22 0.11 0.23) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 527 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( 6.000 6.425 13.846) 16.401 1.625 ( 6.987 8.002 6.440) 12.423 2.663 ( 0.818 1.605 17.296) 17.390 2.807 ( 1.459 2.279 24.372) 24.522 3.175 ( -8.386 -16.054 8.375) 19.955 3.423 ( -4.144 -5.051 27.737) 28.496 3.779 ( -5.404 2.926 -7.152) 9.429 4.136 ( 2.905 -1.367 -6.403) 7.163 4.239 ( 1.284 1.899 -5.152) 5.639 4.395 ( -0.441 -0.830 -5.729) 5.806 4.803 ( -5.714 -1.293 -8.381) 10.225 4.923 ( 1.866 -2.460 -7.551) 8.158 5.457 ( -2.747 0.207 -4.945) 5.661 5.565 ( 2.706 0.045 -6.802) 7.320 6.734 ( -4.781 -6.496 15.678) 17.631 7.326 ( -1.081 -1.585 -7.954) 8.182 7.880 ( -0.490 1.301 -1.632) 2.144 7.921 ( 2.200 0.761 -3.061) 3.846 8.208 ( -1.833 1.600 0.269) 2.448 8.262 ( 2.458 -0.170 1.826) 3.066 8.955 ( -11.752 -13.915 3.571) 18.561 9.577 ( -4.470 1.653 5.491) 7.270 9.780 ( 8.386 -7.372 2.803) 11.512 10.396 ( -3.552 16.946 -5.555) 18.184 10.735 ( 11.663 4.718 -5.033) 13.550 11.704 ( -1.365 -2.889 -19.389) 19.650 13.573 ( 1.480 1.460 2.302) 3.102 ======================= Grid point 285 (44/84) ======================= q-point: ( 0.33 0.11 0.23) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 527 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.594 ( 5.350 4.853 11.359) 13.462 1.772 ( 3.656 2.903 1.645) 4.950 2.687 ( 0.345 1.190 17.816) 17.859 2.782 ( -4.470 -3.557 18.163) 19.040 2.985 ( 2.277 -9.411 14.670) 17.577 3.313 ( -3.560 -3.304 29.921) 30.312 3.716 ( -7.107 6.738 -5.469) 11.217 4.191 ( 4.542 -0.843 -7.137) 8.501 4.306 ( 1.923 3.000 -7.557) 8.355 4.372 ( 0.881 -1.336 -4.910) 5.164 4.672 ( -8.028 -1.109 -6.834) 10.601 4.933 ( 2.424 -3.157 -7.666) 8.637 5.414 ( -2.603 1.005 -5.897) 6.523 5.602 ( 1.890 -0.684 -6.991) 7.274 6.656 ( -0.034 -2.568 17.348) 17.537 7.291 ( -1.118 -1.370 -6.481) 6.718 7.882 ( -0.767 1.452 -2.289) 2.818 7.968 ( 2.403 0.582 -2.736) 3.687 8.178 ( -2.977 1.045 0.808) 3.257 8.319 ( 4.096 0.614 1.615) 4.446 8.663 ( -8.865 -9.346 3.716) 13.407 9.540 ( -1.878 1.263 5.941) 6.358 9.833 ( 7.500 -9.372 2.227) 12.208 10.479 ( -7.143 18.515 -5.976) 20.725 10.945 ( 8.222 2.774 -3.656) 9.416 11.639 ( -0.904 -5.311 -21.753) 22.410 13.600 ( 0.826 0.142 3.296) 3.401 ======================= Grid point 286 (45/84) ======================= q-point: ( 0.44 0.11 0.23) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.674 ( -0.732 1.267 10.480) 10.582 1.810 ( 0.392 -0.678 -0.449) 0.903 2.693 ( 2.800 -4.849 14.860) 15.880 2.708 ( -1.278 2.213 19.432) 19.600 2.977 ( 3.495 -6.053 16.102) 17.554 3.262 ( 0.214 -0.371 31.813) 31.816 3.687 ( -5.322 9.219 -4.847) 11.696 4.245 ( -0.203 0.352 -6.086) 6.100 4.298 ( 3.011 -5.216 -9.869) 11.561 4.435 ( -1.368 2.370 -6.242) 6.815 4.559 ( -1.625 2.814 -4.839) 5.829 4.939 ( 2.082 -3.606 -7.725) 8.776 5.396 ( -1.215 2.104 -6.301) 6.754 5.614 ( 0.726 -1.257 -6.850) 7.002 6.649 ( 1.179 -2.041 17.682) 17.839 7.273 ( 0.194 -0.336 -5.941) 5.954 7.883 ( -0.840 1.455 -2.438) 2.961 7.997 ( 0.342 -0.592 -2.386) 2.482 8.151 ( -1.126 1.950 0.652) 2.344 8.386 ( 0.913 -1.582 0.542) 1.905 8.513 ( 1.207 -2.090 4.516) 5.121 9.531 ( -0.741 1.283 6.049) 6.228 9.851 ( 6.039 -10.461 2.066) 12.254 10.510 ( -9.932 17.202 -6.070) 20.770 11.035 ( 0.038 -0.065 -2.293) 2.294 11.599 ( 2.919 -5.056 -23.436) 24.152 13.607 ( 0.298 -0.517 3.766) 3.813 ======================= Grid point 294 (46/84) ======================= q-point: ( 0.22 0.22 0.23) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.569 ( 3.948 6.839 10.593) 13.213 1.753 ( 2.661 4.608 3.209) 6.214 2.688 ( -0.015 -0.025 16.824) 16.824 2.847 ( 0.752 1.303 22.151) 22.202 2.870 ( -7.292 -12.630 12.120) 18.963 3.328 ( -2.590 -4.485 29.546) 29.997 3.843 ( 1.646 2.850 -7.342) 8.046 4.116 ( 0.013 0.023 -4.829) 4.829 4.318 ( 3.504 6.070 -7.251) 10.085 4.351 ( -2.039 -3.532 -4.786) 6.288 4.769 ( -1.946 -3.370 -11.339) 11.988 4.866 ( -1.405 -2.433 -4.408) 5.227 5.456 ( -0.150 -0.260 -5.294) 5.303 5.568 ( 0.202 0.351 -8.123) 8.133 6.641 ( -1.657 -2.869 17.968) 18.271 7.293 ( -0.948 -1.641 -6.675) 6.939 7.909 ( 0.704 1.219 -1.040) 1.750 7.938 ( 0.791 1.370 -3.932) 4.238 8.234 ( -0.599 -1.037 1.887) 2.235 8.264 ( 1.387 2.402 0.703) 2.861 8.693 ( -7.102 -12.301 3.706) 14.680 9.590 ( -0.430 -0.744 5.317) 5.386 9.692 ( -0.862 -1.493 3.756) 4.133 10.716 ( 7.926 13.728 -10.038) 18.763 10.815 ( 2.897 5.017 -2.573) 6.339 11.615 ( -3.531 -6.115 -19.980) 21.191 13.593 ( 0.293 0.507 3.392) 3.442 ======================= Grid point 295 (47/84) ======================= q-point: ( 0.33 0.22 0.23) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 527 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.687 ( 2.495 4.561 7.812) 9.384 1.795 ( 0.260 -0.413 1.697) 1.766 2.600 ( -1.225 -8.654 14.238) 16.707 2.765 ( -1.867 2.740 18.399) 18.695 2.878 ( 2.799 -2.869 18.751) 19.174 3.262 ( -1.217 -1.835 32.527) 32.602 3.873 ( -4.519 8.740 -7.005) 12.078 4.153 ( 5.789 -3.557 -6.776) 9.596 4.267 ( -2.642 -4.037 -2.535) 5.450 4.460 ( 4.045 7.873 -9.920) 13.295 4.660 ( -7.296 -0.756 -9.592) 12.075 4.845 ( 2.907 -5.452 -4.839) 7.848 5.452 ( -1.756 2.788 -6.584) 7.362 5.574 ( 1.495 -2.285 -7.919) 8.376 6.614 ( 0.431 -1.549 19.102) 19.170 7.268 ( -0.364 -0.860 -5.921) 5.994 7.920 ( -1.091 2.238 -1.824) 3.086 7.973 ( 1.842 -0.151 -2.379) 3.013 8.197 ( -2.223 0.459 0.429) 2.311 8.333 ( 3.740 1.323 1.373) 4.198 8.499 ( -4.068 -7.231 3.529) 9.015 9.569 ( -1.846 1.708 5.469) 6.020 9.689 ( 3.457 -5.520 3.811) 7.547 10.815 ( -6.478 13.272 -5.439) 15.738 11.010 ( 6.800 6.164 -7.811) 12.052 11.488 ( -0.454 -10.321 -20.592) 23.038 13.596 ( 0.236 -0.382 4.321) 4.344 ======================= Grid point 304 (48/84) ======================= q-point: ( 0.33 0.33 0.23) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.762 ( -1.468 -2.543 4.041) 4.995 1.762 ( 1.468 2.543 4.041) 4.995 2.502 ( -0.000 -0.000 14.993) 14.993 2.824 ( -1.496 -2.591 18.398) 18.640 2.824 ( 1.496 2.591 18.398) 18.640 3.244 ( -0.000 -0.000 34.039) 34.039 4.038 ( -3.897 -6.750 -8.751) 11.718 4.038 ( 3.897 6.750 -8.751) 11.718 4.226 ( -0.000 -0.000 2.074) 2.074 4.607 ( -2.895 -5.014 -13.177) 14.393 4.607 ( 2.895 5.014 -13.177) 14.393 4.772 ( -0.000 -0.000 0.262) 0.262 5.515 ( -1.725 -2.988 -7.615) 8.360 5.515 ( 1.725 2.988 -7.615) 8.360 6.599 ( -0.000 -0.000 19.877) 19.877 7.260 ( -0.000 -0.000 -5.738) 5.738 7.959 ( -0.719 -1.245 -1.591) 2.144 7.959 ( 0.719 1.245 -1.591) 2.144 8.196 ( -0.000 -0.000 -1.289) 1.289 8.387 ( -2.141 -3.708 2.800) 5.116 8.387 ( 2.141 3.708 2.800) 5.116 9.611 ( -1.399 -2.423 4.793) 5.550 9.611 ( 1.399 2.423 4.793) 5.550 10.915 ( -0.000 -0.000 0.383) 0.383 11.244 ( -7.140 -12.367 -17.574) 22.644 11.244 ( 7.140 12.367 -17.574) 22.644 13.592 ( -0.000 -0.000 4.826) 4.826 ======================= Grid point 364 (49/84) ======================= q-point: ( 0.00 0.00 0.31) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.556 ( 0.000 0.000 21.535) 21.535 1.556 ( 0.000 0.000 21.535) 21.535 2.921 ( 0.000 0.000 13.873) 13.873 3.204 ( 0.000 0.000 22.299) 22.299 3.649 ( -0.000 0.000 -8.755) 8.755 3.649 ( 0.000 -0.000 -8.755) 8.755 4.028 ( 0.000 0.000 -15.598) 15.598 4.028 ( 0.000 0.000 -15.598) 15.598 4.259 ( 0.000 -0.000 26.771) 26.771 4.415 ( 0.000 0.000 13.147) 13.147 4.743 ( 0.000 0.000 -10.280) 10.280 4.743 ( 0.000 0.000 -10.280) 10.280 5.387 ( 0.000 -0.000 -4.556) 4.556 5.387 ( 0.000 0.000 -4.556) 4.556 7.114 ( 0.000 0.000 -12.941) 12.941 7.410 ( 0.000 -0.000 5.006) 5.006 7.881 ( 0.000 0.000 2.506) 2.506 7.881 ( 0.000 0.000 2.506) 2.506 8.179 ( 0.000 0.000 -0.943) 0.943 8.179 ( 0.000 -0.000 -0.943) 0.943 9.620 ( 0.000 0.000 -12.316) 12.316 9.776 ( 0.000 -0.000 2.830) 2.830 9.776 ( -0.000 0.000 2.830) 2.830 10.051 ( -0.000 0.000 -2.056) 2.056 10.051 ( 0.000 0.000 -2.056) 2.056 11.495 ( 0.000 0.000 -7.692) 7.692 13.462 ( 0.000 0.000 -0.185) 0.185 ======================= Grid point 365 (50/84) ======================= q-point: ( 0.11 0.00 0.31) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.593 ( 3.154 1.821 20.788) 21.105 1.608 ( 4.247 2.452 19.276) 19.890 2.931 ( 0.876 0.506 13.894) 13.931 3.211 ( 0.570 0.329 21.139) 21.149 3.611 ( -3.704 -2.138 -6.480) 7.764 3.638 ( -0.915 -0.528 -7.953) 8.023 3.957 ( -4.971 -2.870 -8.866) 10.562 3.995 ( -2.474 -1.428 -13.431) 13.732 4.276 ( 0.526 0.304 19.336) 19.346 4.395 ( -1.522 -0.879 8.789) 8.963 4.729 ( -1.215 -0.701 -9.177) 9.283 4.754 ( 1.032 0.596 -8.371) 8.456 5.380 ( -0.959 -0.554 -5.419) 5.531 5.394 ( 0.664 0.384 -5.202) 5.259 7.127 ( 0.952 0.550 -11.990) 12.041 7.288 ( -9.086 -5.246 5.912) 12.043 7.876 ( -0.542 -0.313 2.134) 2.224 7.887 ( 0.560 0.323 2.527) 2.609 8.182 ( 0.181 0.105 -0.845) 0.870 8.230 ( 3.619 2.089 0.976) 4.291 9.474 ( -10.809 -6.240 -8.044) 14.849 9.736 ( -3.464 -2.000 3.563) 5.357 9.808 ( 3.005 1.735 1.303) 3.706 10.078 ( 1.618 0.934 -2.293) 2.957 10.192 ( 10.881 6.282 -4.938) 13.500 11.482 ( -1.265 -0.731 -9.120) 9.236 13.492 ( 2.460 1.420 -0.247) 2.851 ======================= Grid point 366 (51/84) ======================= q-point: ( 0.22 0.00 0.31) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.688 ( 4.982 2.876 18.545) 19.417 1.722 ( 5.318 3.071 14.319) 15.580 2.959 ( 1.520 0.877 13.988) 14.098 3.221 ( 0.008 0.005 17.847) 17.847 3.474 ( -7.977 -4.605 -0.506) 9.225 3.609 ( -1.606 -0.927 -5.331) 5.644 3.851 ( -4.079 -2.355 -1.112) 4.840 3.953 ( -0.469 -0.271 -11.501) 11.514 4.256 ( -2.353 -1.358 9.147) 9.542 4.362 ( -1.159 -0.669 3.057) 3.338 4.687 ( -2.674 -1.544 -7.017) 7.666 4.787 ( 1.714 0.989 -4.745) 5.141 5.338 ( -2.682 -1.548 -6.727) 7.406 5.415 ( 1.102 0.636 -7.026) 7.140 7.078 ( -7.224 -4.171 7.013) 10.898 7.158 ( 0.486 0.281 -8.154) 8.173 7.860 ( -0.766 -0.442 0.837) 1.218 7.908 ( 1.284 0.741 2.249) 2.694 8.185 ( 0.086 0.050 -0.503) 0.513 8.308 ( 3.031 1.750 3.906) 5.245 9.187 ( -13.981 -8.072 -3.436) 16.505 9.668 ( -2.225 -1.285 4.548) 5.223 9.895 ( 4.278 2.470 -0.328) 4.951 10.110 ( 1.323 0.764 -2.243) 2.714 10.466 ( 12.592 7.270 -7.987) 16.589 11.431 ( -3.427 -1.979 -11.907) 12.548 13.559 ( 3.130 1.807 -0.161) 3.618 ======================= Grid point 367 (52/84) ======================= q-point: ( 0.33 0.00 0.31) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.791 ( 3.493 2.017 11.373) 12.067 1.833 ( 4.749 2.742 13.469) 14.542 2.995 ( 1.529 0.883 14.204) 14.313 3.175 ( -4.978 -2.874 13.135) 14.337 3.324 ( -3.685 -2.127 4.838) 6.443 3.571 ( -1.575 -0.910 -0.792) 1.984 3.783 ( -1.917 -1.107 6.998) 7.340 3.975 ( 1.936 1.118 -10.670) 10.902 4.190 ( -2.976 -1.718 -2.102) 4.028 4.348 ( 0.089 0.052 1.496) 1.500 4.608 ( -4.255 -2.457 -4.986) 7.000 4.822 ( 1.299 0.750 -2.470) 2.890 5.271 ( -2.983 -1.722 -7.983) 8.694 5.437 ( 0.831 0.480 -8.682) 8.735 6.971 ( -2.070 -1.195 10.439) 10.709 7.164 ( -0.203 -0.117 -7.204) 7.208 7.847 ( -0.274 -0.158 -0.027) 0.317 7.942 ( 1.760 1.016 1.614) 2.595 8.181 ( -0.640 -0.370 0.304) 0.799 8.364 ( 2.072 1.197 4.461) 5.063 8.885 ( -12.116 -6.995 0.841) 14.016 9.636 ( -0.750 -0.433 4.560) 4.641 9.978 ( 2.810 1.622 -1.147) 3.441 10.144 ( 1.739 1.004 -2.657) 3.330 10.733 ( 10.967 6.332 -8.892) 15.474 11.330 ( -5.407 -3.122 -14.765) 16.031 13.621 ( 2.228 1.286 0.260) 2.585 ======================= Grid point 368 (53/84) ======================= q-point: ( 0.44 0.00 0.31) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.835 ( 0.756 0.437 4.566) 4.648 1.921 ( 2.401 1.386 14.879) 15.135 3.022 ( 0.853 0.492 13.966) 14.000 3.060 ( -3.537 -2.042 12.779) 13.416 3.287 ( -0.579 -0.334 5.044) 5.088 3.548 ( -0.488 -0.282 3.005) 3.057 3.758 ( -0.499 -0.288 14.053) 14.064 4.018 ( 1.435 0.829 -10.474) 10.604 4.137 ( -1.527 -0.881 -9.867) 10.023 4.374 ( 1.928 1.113 0.202) 2.235 4.509 ( -3.806 -2.198 -3.215) 5.446 4.842 ( 0.442 0.255 -1.590) 1.669 5.220 ( -1.265 -0.730 -9.070) 9.187 5.451 ( 0.309 0.178 -9.426) 9.433 6.962 ( 0.378 0.218 11.661) 11.670 7.152 ( -0.521 -0.301 -6.367) 6.396 7.846 ( 0.085 0.049 -0.026) 0.101 7.979 ( 1.219 0.704 0.964) 1.706 8.159 ( -0.976 -0.564 1.333) 1.746 8.405 ( 1.443 0.833 1.771) 2.431 8.678 ( -5.474 -3.160 5.092) 8.116 9.628 ( -0.132 -0.076 4.487) 4.489 10.016 ( 0.725 0.419 -1.044) 1.338 10.179 ( 1.031 0.595 -3.475) 3.673 10.945 ( 7.220 4.168 -5.842) 10.180 11.200 ( -5.425 -3.132 -19.551) 20.530 13.655 ( 0.764 0.441 0.675) 1.111 ======================= Grid point 374 (54/84) ======================= q-point: ( 0.11 0.11 0.31) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.655 ( 2.523 4.371 19.416) 20.061 1.692 ( 3.229 5.592 15.611) 16.894 2.951 ( 0.835 1.447 13.931) 14.031 3.221 ( 0.347 0.601 18.981) 18.993 3.507 ( -4.990 -8.643 -1.783) 10.138 3.631 ( -0.183 -0.316 -6.742) 6.752 3.871 ( -2.711 -4.696 -3.542) 6.476 3.964 ( -0.716 -1.241 -11.651) 11.739 4.274 ( -0.569 -0.985 13.377) 13.426 4.365 ( -1.112 -1.926 3.070) 3.791 4.703 ( -1.261 -2.184 -8.031) 8.418 4.774 ( 0.831 1.439 -5.287) 5.542 5.378 ( -0.251 -0.435 -7.668) 7.684 5.384 ( -0.408 -0.706 -5.192) 5.256 7.133 ( -5.121 -8.870 7.956) 12.969 7.144 ( 0.535 0.926 -10.498) 10.552 7.870 ( -0.212 -0.367 0.911) 1.005 7.894 ( 0.377 0.653 2.652) 2.757 8.193 ( 0.562 0.974 -0.663) 1.305 8.283 ( 1.595 2.763 3.287) 4.581 9.269 ( -7.910 -13.700 -4.656) 16.490 9.726 ( -1.046 -1.812 2.948) 3.615 9.783 ( 0.027 0.047 2.773) 2.773 10.177 ( 3.701 6.411 -4.128) 8.475 10.358 ( 6.309 10.927 -6.758) 14.313 11.449 ( -1.652 -2.861 -11.107) 11.588 13.540 ( 1.805 3.126 -0.212) 3.616 ======================= Grid point 375 (55/84) ======================= q-point: ( 0.22 0.11 0.31) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 527 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.752 ( 3.855 3.635 16.503) 17.333 1.799 ( 3.266 4.093 11.103) 12.276 2.984 ( 1.192 1.565 13.970) 14.108 3.218 ( -2.491 -0.723 14.944) 15.167 3.311 ( -4.018 -10.780 4.804) 12.467 3.622 ( -1.634 1.791 -4.037) 4.709 3.805 ( -1.656 -1.243 2.936) 3.593 3.961 ( 0.938 0.643 -10.493) 10.554 4.232 ( -3.084 -1.021 4.604) 5.635 4.333 ( 0.079 -2.232 -0.151) 2.238 4.641 ( -2.957 -3.343 -7.023) 8.321 4.806 ( 1.340 0.948 -1.946) 2.546 5.327 ( -4.208 0.224 -7.393) 8.509 5.401 ( 2.543 -1.909 -8.257) 8.848 6.994 ( -3.214 -3.885 10.279) 11.449 7.158 ( 0.431 -0.182 -8.248) 8.262 7.862 ( -0.807 0.768 -0.190) 1.130 7.917 ( 1.746 0.370 2.260) 2.879 8.211 ( -0.815 2.533 -0.060) 2.662 8.327 ( 2.201 -0.174 4.651) 5.148 8.982 ( -10.100 -12.182 -0.914) 15.851 9.674 ( -3.242 1.098 4.119) 5.356 9.827 ( 6.136 -5.091 1.905) 8.197 10.281 ( -2.116 12.450 -5.641) 13.831 10.597 ( 11.159 6.150 -8.207) 15.156 11.368 ( -3.654 -4.490 -13.457) 14.649 13.600 ( 2.012 2.235 0.135) 3.010 ======================= Grid point 376 (56/84) ======================= q-point: ( 0.33 0.11 0.31) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 527 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.829 ( 1.485 1.960 8.379) 8.732 1.882 ( 3.385 1.667 12.618) 13.170 3.004 ( 0.193 -2.256 12.823) 13.021 3.084 ( -3.942 -4.458 11.853) 13.263 3.255 ( 1.264 -2.943 10.282) 10.769 3.616 ( -2.643 4.646 -1.025) 5.442 3.778 ( -1.679 0.757 10.969) 11.122 4.007 ( 2.951 1.627 -10.179) 10.722 4.162 ( -3.886 -0.972 -5.623) 6.903 4.336 ( 2.466 -1.191 -0.113) 2.741 4.543 ( -3.852 -4.242 -6.138) 8.396 4.832 ( 0.947 0.302 0.012) 0.994 5.260 ( -3.551 0.518 -8.567) 9.288 5.423 ( 2.071 -1.685 -9.434) 9.805 6.950 ( 0.215 -1.031 11.689) 11.736 7.154 ( -0.228 -0.683 -6.703) 6.741 7.861 ( -0.774 1.685 -0.127) 1.859 7.957 ( 2.215 0.532 1.426) 2.687 8.203 ( -2.920 2.304 1.406) 3.976 8.362 ( 3.066 -1.287 2.750) 4.315 8.729 ( -7.040 -8.547 2.764) 11.413 9.645 ( -1.507 1.052 4.494) 4.855 9.870 ( 5.768 -6.904 1.518) 9.124 10.350 ( -5.197 14.238 -6.502) 16.492 10.832 ( 10.600 3.820 -8.120) 13.888 11.243 ( -4.968 -5.905 -16.023) 17.784 13.644 ( 1.199 0.981 0.668) 1.687 ======================= Grid point 377 (57/84) ======================= q-point: ( 0.44 0.11 0.31) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.847 ( -0.462 0.800 4.427) 4.523 1.924 ( 0.600 -1.039 13.870) 13.922 2.963 ( 3.479 -6.026 11.188) 13.176 3.056 ( -1.106 1.916 14.681) 14.847 3.252 ( 1.323 -2.291 9.558) 9.917 3.619 ( -3.582 6.204 -0.486) 7.181 3.764 ( -0.526 0.911 15.887) 15.922 4.074 ( -2.617 4.533 -10.130) 11.402 4.092 ( 2.102 -3.640 -9.657) 10.532 4.373 ( 0.865 -1.499 -0.673) 1.857 4.466 ( 1.072 -1.856 -5.836) 6.217 4.841 ( 0.140 -0.242 0.718) 0.770 5.231 ( -1.052 1.822 -9.322) 9.556 5.433 ( 1.104 -1.913 -9.732) 9.979 6.952 ( 0.591 -1.024 12.192) 12.249 7.146 ( 0.151 -0.262 -6.306) 6.313 7.864 ( -1.043 1.806 0.201) 2.095 7.984 ( 0.145 -0.251 0.995) 1.037 8.181 ( -1.358 2.353 2.056) 3.407 8.391 ( 1.179 -2.041 0.083) 2.359 8.617 ( 1.668 -2.888 5.698) 6.602 9.638 ( -0.646 1.119 4.571) 4.750 9.885 ( 4.568 -7.911 1.455) 9.250 10.376 ( -7.782 13.479 -6.807) 16.988 10.982 ( 0.608 -1.053 -2.683) 2.946 11.130 ( 1.928 -3.340 -22.311) 22.642 13.659 ( 0.001 -0.002 0.928) 0.928 ======================= Grid point 385 (58/84) ======================= q-point: ( 0.22 0.22 0.31) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.824 ( 2.046 3.545 14.348) 14.921 1.860 ( 1.205 2.086 7.414) 7.795 2.987 ( -2.348 -4.067 11.796) 12.696 3.102 ( -2.827 -4.896 10.758) 12.153 3.223 ( -0.389 -0.674 14.127) 14.148 3.665 ( 1.522 2.636 -1.326) 3.319 3.812 ( 0.677 1.173 7.125) 7.252 3.969 ( 0.162 0.280 -9.104) 9.109 4.222 ( -0.065 -0.112 -1.292) 1.299 4.286 ( -1.103 -1.911 -2.811) 3.573 4.555 ( -3.071 -5.319 -8.698) 10.647 4.824 ( 0.492 0.852 1.830) 2.078 5.322 ( -0.977 -1.693 -7.075) 7.340 5.369 ( -0.075 -0.129 -10.640) 10.641 6.942 ( -0.757 -1.311 11.994) 12.089 7.151 ( -0.273 -0.473 -7.080) 7.101 7.889 ( 1.020 1.766 -0.995) 2.269 7.928 ( 0.589 1.021 2.580) 2.836 8.275 ( 1.932 3.347 0.426) 3.888 8.296 ( -1.438 -2.491 4.039) 4.959 8.746 ( -6.513 -11.282 1.509) 13.114 9.684 ( -0.240 -0.415 4.065) 4.093 9.764 ( -0.633 -1.096 3.431) 3.657 10.511 ( 5.783 10.017 -9.882) 15.213 10.716 ( 3.970 6.876 -7.198) 10.717 11.256 ( -4.082 -7.070 -14.582) 16.712 13.638 ( 0.863 1.496 0.722) 1.872 ======================= Grid point 386 (59/84) ======================= q-point: ( 0.33 0.22 0.31) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 527 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.866 ( -0.307 1.706 7.253) 7.457 1.894 ( 1.804 -0.158 10.615) 10.768 2.864 ( -0.846 -7.616 11.336) 13.683 3.099 ( -0.492 2.917 14.228) 14.533 3.210 ( 0.684 -2.264 13.176) 13.387 3.726 ( 0.279 6.332 -0.022) 6.338 3.805 ( -3.497 1.697 12.361) 12.958 3.987 ( 4.002 -4.270 -7.912) 9.841 4.194 ( -4.905 4.653 -7.992) 10.469 4.310 ( 4.878 -1.183 -3.034) 5.865 4.446 ( -2.828 -5.715 -10.334) 12.143 4.836 ( 0.330 0.138 4.537) 4.551 5.284 ( -2.587 1.812 -9.240) 9.765 5.380 ( 2.111 -2.611 -10.245) 10.781 6.934 ( 0.379 -0.495 12.683) 12.699 7.142 ( -0.109 -0.492 -6.315) 6.335 7.913 ( -1.373 3.423 0.676) 3.750 7.965 ( 2.304 0.323 1.474) 2.755 8.220 ( -2.517 -2.205 1.732) 3.768 8.355 ( 2.457 2.452 0.799) 3.561 8.572 ( -2.510 -7.312 3.736) 8.586 9.670 ( -1.456 1.432 4.578) 5.013 9.762 ( 2.666 -4.144 3.586) 6.094 10.632 ( -5.249 14.302 -11.029) 18.808 10.884 ( 10.101 1.686 -7.047) 12.431 11.098 ( -4.837 -9.046 -15.860) 18.889 13.657 ( 0.335 0.379 1.234) 1.334 ======================= Grid point 395 (60/84) ======================= q-point: ( 0.33 0.33 0.31) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.887 ( -0.235 -0.406 8.316) 8.329 1.887 ( 0.235 0.406 8.316) 8.329 2.783 ( -0.000 -0.000 12.331) 12.331 3.159 ( -1.501 -2.599 13.985) 14.303 3.159 ( 1.501 2.599 13.985) 14.303 3.807 ( -0.000 -0.000 20.675) 20.675 3.873 ( -3.202 -5.547 -7.027) 9.508 3.873 ( 3.202 5.547 -7.027) 9.508 4.272 ( 0.000 0.000 2.474) 2.474 4.330 ( -2.639 -4.571 -14.097) 15.053 4.330 ( 2.639 4.571 -14.097) 15.053 4.837 ( -0.000 -0.000 6.883) 6.883 5.328 ( -1.303 -2.257 -10.138) 10.467 5.328 ( 1.303 2.257 -10.138) 10.467 6.930 ( -0.000 -0.000 13.008) 13.008 7.137 ( -0.000 -0.000 -6.156) 6.156 7.965 ( -0.438 -0.759 1.892) 2.085 7.965 ( 0.438 0.759 1.892) 2.085 8.173 ( -0.000 -0.000 -1.080) 1.080 8.445 ( -2.921 -5.059 2.841) 6.496 8.445 ( 2.921 5.059 2.841) 6.496 9.703 ( -1.074 -1.860 4.463) 4.953 9.703 ( 1.074 1.860 4.463) 4.953 10.889 ( -4.965 -8.599 -17.056) 19.736 10.889 ( 4.965 8.599 -17.056) 19.736 10.906 ( 0.000 0.000 -0.989) 0.989 13.660 ( -0.000 -0.000 1.510) 1.510 ======================= Grid point 455 (61/84) ======================= q-point: ( 0.00 0.00 0.38) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.993 ( 0.000 0.000 21.189) 21.189 1.993 ( 0.000 0.000 21.189) 21.189 3.156 ( 0.000 0.000 9.031) 9.031 3.494 ( -0.000 0.000 -6.424) 6.424 3.494 ( 0.000 -0.000 -6.424) 6.424 3.574 ( 0.000 -0.000 14.123) 14.123 3.681 ( 0.000 0.000 -17.998) 17.998 3.681 ( 0.000 0.000 -17.998) 17.998 4.548 ( 0.000 0.000 -8.271) 8.271 4.548 ( 0.000 -0.000 -8.271) 8.271 4.669 ( 0.000 -0.000 11.332) 11.332 4.701 ( 0.000 0.000 16.464) 16.464 5.310 ( 0.000 -0.000 -2.928) 2.928 5.310 ( 0.000 0.000 -2.928) 2.928 6.864 ( 0.000 0.000 -11.210) 11.210 7.528 ( 0.000 0.000 6.228) 6.228 7.945 ( 0.000 0.000 3.319) 3.319 7.945 ( 0.000 -0.000 3.319) 3.319 8.162 ( 0.000 0.000 -0.828) 0.828 8.162 ( 0.000 -0.000 -0.828) 0.828 9.385 ( 0.000 0.000 -10.294) 10.294 9.818 ( 0.000 0.000 1.335) 1.335 9.818 ( -0.000 0.000 1.335) 1.335 10.015 ( 0.000 0.000 -1.409) 1.409 10.015 ( 0.000 0.000 -1.409) 1.409 11.366 ( 0.000 0.000 -4.921) 4.921 13.449 ( 0.000 0.000 -0.961) 0.961 ======================= Grid point 456 (62/84) ======================= q-point: ( 0.11 0.00 0.38) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.006 ( 0.926 0.535 19.554) 19.583 2.018 ( 2.124 1.226 20.619) 20.764 3.165 ( 0.789 0.455 8.880) 8.926 3.448 ( -3.165 -1.827 -3.342) 4.953 3.481 ( -1.365 -0.788 -6.087) 6.287 3.604 ( 1.771 1.022 9.349) 9.570 3.674 ( -0.426 -0.246 -15.592) 15.600 3.680 ( 0.261 0.150 -15.684) 15.686 4.477 ( -4.710 -2.720 -3.754) 6.609 4.490 ( -4.775 -2.757 -4.516) 7.127 4.660 ( -0.895 -0.517 6.833) 6.911 4.772 ( 4.435 2.560 11.799) 12.862 5.279 ( -2.525 -1.458 -4.229) 5.137 5.307 ( -0.308 -0.178 -3.240) 3.260 6.897 ( 2.654 1.532 -10.162) 10.614 7.407 ( -8.338 -4.814 5.683) 11.180 7.932 ( -1.448 -0.836 2.840) 3.295 7.951 ( 0.532 0.307 3.314) 3.371 8.165 ( 0.333 0.192 -0.756) 0.848 8.262 ( 7.219 4.168 2.194) 8.620 9.283 ( -8.134 -4.696 -9.750) 13.538 9.794 ( -2.001 -1.155 2.132) 3.143 9.832 ( 1.596 0.921 0.958) 2.077 10.037 ( 1.509 0.871 -1.704) 2.437 10.112 ( 7.759 4.479 -2.931) 9.426 11.334 ( -2.837 -1.638 -5.558) 6.452 13.476 ( 2.264 1.307 -1.153) 2.857 ======================= Grid point 457 (63/84) ======================= q-point: ( 0.22 0.00 0.38) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.021 ( 0.048 0.028 15.429) 15.429 2.084 ( 3.578 2.066 18.983) 19.427 3.189 ( 1.361 0.786 8.388) 8.534 3.374 ( -3.167 -1.828 -2.652) 4.517 3.423 ( -3.770 -2.177 -3.896) 5.843 3.639 ( 1.424 0.822 5.944) 6.167 3.671 ( 0.497 0.287 -12.641) 12.655 3.711 ( 2.543 1.468 -8.913) 9.384 4.337 ( -7.627 -4.403 -1.589) 8.949 4.388 ( -3.719 -2.147 -3.719) 5.680 4.623 ( -2.591 -1.496 2.378) 3.821 4.861 ( 3.249 1.876 9.712) 10.411 5.210 ( -3.417 -1.973 -5.400) 6.688 5.295 ( -0.667 -0.385 -4.481) 4.547 6.962 ( 2.660 1.536 -7.956) 8.528 7.240 ( -5.555 -3.207 6.353) 9.028 7.890 ( -1.955 -1.129 1.695) 2.823 7.968 ( 1.007 0.581 3.206) 3.410 8.175 ( 0.464 0.268 -0.525) 0.750 8.413 ( 5.287 3.053 6.356) 8.813 9.068 ( -10.153 -5.862 -7.899) 14.137 9.747 ( -1.874 -1.082 3.271) 3.922 9.885 ( 2.898 1.673 -0.437) 3.375 10.070 ( 1.413 0.816 -1.638) 2.312 10.317 ( 9.811 5.664 -6.213) 12.920 11.243 ( -5.130 -2.962 -6.778) 9.002 13.539 ( 3.068 1.771 -1.527) 3.858 ======================= Grid point 458 (64/84) ======================= q-point: ( 0.33 0.00 0.38) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.003 ( -1.516 -0.876 10.812) 10.953 2.168 ( 3.653 2.109 16.721) 17.245 3.220 ( 1.033 0.597 7.119) 7.218 3.303 ( -3.480 -2.009 -0.098) 4.019 3.341 ( -2.530 -1.460 0.003) 2.921 3.664 ( 0.792 0.457 5.399) 5.476 3.710 ( 2.954 1.706 -8.581) 9.234 3.785 ( 3.745 2.162 -6.720) 7.991 4.160 ( -7.764 -4.482 -2.257) 9.245 4.327 ( -1.546 -0.893 -4.880) 5.196 4.541 ( -4.610 -2.662 0.038) 5.324 4.918 ( 2.002 1.156 7.789) 8.125 5.130 ( -3.735 -2.156 -4.348) 6.124 5.284 ( -0.260 -0.150 -6.046) 6.054 7.005 ( 1.320 0.762 -5.644) 5.846 7.171 ( -1.077 -0.622 7.015) 7.124 7.857 ( -0.829 -0.479 0.664) 1.165 7.994 ( 1.250 0.721 2.914) 3.252 8.183 ( 0.177 0.102 -0.030) 0.206 8.475 ( 0.117 0.068 6.262) 6.263 8.870 ( -6.589 -3.804 -2.363) 7.967 9.716 ( -0.923 -0.533 3.349) 3.515 9.949 ( 2.462 1.421 -1.512) 3.220 10.100 ( 1.216 0.702 -1.656) 2.171 10.531 ( 8.972 5.180 -10.045) 14.430 11.112 ( -6.289 -3.631 -7.086) 10.146 13.602 ( 2.355 1.359 -1.785) 3.252 ======================= Grid point 459 (65/84) ======================= q-point: ( 0.44 0.00 0.38) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.969 ( -1.024 -0.591 8.016) 8.102 2.232 ( 1.660 0.958 14.829) 14.953 3.205 ( -1.628 -0.940 2.781) 3.356 3.266 ( 0.216 0.125 7.316) 7.321 3.309 ( -0.618 -0.357 1.353) 1.530 3.676 ( 0.292 0.169 6.119) 6.128 3.793 ( 3.832 2.213 -7.923) 9.075 3.854 ( 1.719 0.993 -4.573) 4.985 4.006 ( -5.195 -3.000 -3.194) 6.797 4.327 ( 1.408 0.813 -7.401) 7.577 4.433 ( -4.272 -2.467 -0.136) 4.935 4.961 ( 1.871 1.080 8.271) 8.549 5.050 ( -2.920 -1.686 -5.348) 6.322 5.283 ( 0.067 0.039 -6.514) 6.514 7.027 ( 0.588 0.339 -5.009) 5.055 7.164 ( 0.013 0.008 7.915) 7.915 7.851 ( 0.057 0.033 0.053) 0.084 8.019 ( 0.786 0.454 2.487) 2.647 8.181 ( -0.249 -0.144 0.799) 0.850 8.444 ( -1.613 -0.931 1.832) 2.612 8.784 ( -1.497 -0.864 5.047) 5.335 9.703 ( -0.225 -0.130 3.108) 3.119 9.987 ( 0.860 0.497 -1.654) 1.929 10.122 ( 0.590 0.341 -2.093) 2.201 10.705 ( 5.706 3.294 -15.428) 16.776 10.977 ( -4.896 -2.827 -4.092) 6.979 13.639 ( 0.852 0.492 -1.874) 2.117 ======================= Grid point 465 (66/84) ======================= q-point: ( 0.11 0.11 0.38) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.026 ( 0.637 1.104 16.651) 16.700 2.055 ( 1.482 2.567 19.542) 19.766 3.181 ( 0.703 1.218 8.511) 8.626 3.400 ( -1.522 -2.637 -2.588) 3.996 3.436 ( -2.300 -3.984 -4.839) 6.677 3.631 ( 0.879 1.522 4.639) 4.961 3.676 ( 0.402 0.696 -8.341) 8.379 3.691 ( 0.801 1.387 -13.831) 13.923 4.394 ( -3.727 -6.456 -2.919) 8.005 4.400 ( -2.737 -4.740 -2.625) 6.070 4.637 ( -1.213 -2.101 3.378) 4.159 4.840 ( 2.155 3.733 10.283) 11.150 5.235 ( -1.606 -2.782 -6.162) 6.949 5.295 ( -0.625 -1.083 -3.298) 3.527 6.945 ( 1.729 2.995 -8.634) 9.301 7.275 ( -4.102 -7.104 6.124) 10.237 7.904 ( -1.058 -1.832 1.921) 2.857 7.960 ( 0.418 0.724 3.378) 3.480 8.180 ( 0.702 1.216 -0.632) 1.540 8.372 ( 3.310 5.734 5.440) 8.569 9.126 ( -6.040 -10.461 -8.698) 14.885 9.779 ( -0.741 -1.284 2.144) 2.607 9.831 ( 0.255 0.442 1.972) 2.037 10.100 ( 2.493 4.319 -3.355) 6.010 10.241 ( 4.936 8.549 -4.613) 10.896 11.272 ( -2.662 -4.610 -6.470) 8.378 13.520 ( 1.743 3.018 -1.427) 3.766 ======================= Grid point 466 (67/84) ======================= q-point: ( 0.22 0.11 0.38) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 527 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.031 ( -1.447 0.820 12.521) 12.631 2.117 ( 3.500 1.099 17.359) 17.743 3.205 ( 0.726 0.216 7.059) 7.099 3.330 ( -3.752 -4.021 -0.220) 5.504 3.365 ( -1.056 -1.446 -1.176) 2.142 3.663 ( 0.850 1.697 4.769) 5.133 3.700 ( 0.955 2.710 -8.140) 8.632 3.744 ( 3.250 1.898 -8.838) 9.606 4.248 ( -6.941 -4.292 -3.210) 8.769 4.321 ( -1.027 -4.644 -3.268) 5.771 4.572 ( -3.065 -3.897 1.005) 5.059 4.903 ( 1.773 2.294 8.786) 9.252 5.178 ( -3.117 -1.018 -6.536) 7.312 5.270 ( -0.006 -2.369 -4.233) 4.851 6.996 ( 1.224 1.696 -6.673) 6.993 7.175 ( -1.617 -2.925 7.095) 7.843 7.873 ( -1.079 -0.276 0.947) 1.462 7.979 ( 1.070 0.600 3.268) 3.490 8.207 ( -0.123 2.983 -0.294) 3.000 8.447 ( 1.831 -0.393 7.042) 7.287 8.918 ( -6.410 -8.842 -5.362) 12.166 9.746 ( -2.166 0.651 3.045) 3.793 9.862 ( 3.833 -2.261 1.727) 4.773 10.175 ( -0.830 7.948 -4.695) 9.269 10.427 ( 8.448 5.534 -7.804) 12.763 11.161 ( -4.567 -5.297 -7.197) 10.035 13.581 ( 2.075 2.378 -1.701) 3.585 ======================= Grid point 467 (68/84) ======================= q-point: ( 0.33 0.11 0.38) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 527 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.001 ( -2.458 0.704 9.160) 9.510 2.183 ( 3.718 -0.746 14.975) 15.448 3.170 ( -0.791 -6.366 3.511) 7.313 3.279 ( -0.536 1.337 7.092) 7.236 3.349 ( -1.282 1.526 0.680) 2.106 3.682 ( -0.216 1.403 5.500) 5.680 3.773 ( 3.077 4.877 -7.714) 9.631 3.822 ( 3.428 1.476 -6.537) 7.527 4.089 ( -7.606 -2.722 -3.431) 8.777 4.286 ( 1.760 -3.369 -5.398) 6.602 4.466 ( -3.911 -4.872 -0.063) 6.248 4.949 ( 1.459 2.145 7.447) 7.886 5.105 ( -4.501 -0.305 -4.987) 6.725 5.259 ( 1.386 -2.305 -5.991) 6.567 7.020 ( 0.591 0.558 -5.193) 5.257 7.153 ( 0.522 -0.888 7.702) 7.771 7.867 ( -0.669 1.784 0.392) 1.945 8.006 ( 1.343 0.519 2.849) 3.193 8.225 ( -2.026 3.972 0.661) 4.508 8.426 ( -0.153 -5.126 3.131) 6.009 8.774 ( -1.759 -5.911 1.678) 6.392 9.725 ( -1.469 1.332 3.473) 3.999 9.900 ( 3.853 -3.716 1.574) 5.579 10.226 ( -3.170 9.338 -5.555) 11.318 10.613 ( 8.203 3.067 -12.121) 14.953 11.026 ( -5.089 -5.027 -6.026) 9.353 13.628 ( 1.270 1.252 -1.820) 2.548 ======================= Grid point 468 (69/84) ======================= q-point: ( 0.44 0.11 0.38) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.980 ( -0.993 1.719 7.943) 8.187 2.213 ( 1.578 -2.733 13.852) 14.207 3.124 ( 3.082 -5.338 4.536) 7.653 3.286 ( -1.011 1.752 7.634) 7.897 3.346 ( -1.388 2.404 1.563) 3.186 3.687 ( -0.626 1.085 5.261) 5.408 3.858 ( 0.406 -0.703 -4.037) 4.118 3.862 ( -2.231 3.864 -10.027) 10.975 3.978 ( -0.402 0.696 -1.934) 2.094 4.301 ( 2.218 -3.842 -8.794) 9.850 4.387 ( 0.893 -1.546 1.751) 2.501 4.986 ( -0.643 1.114 10.386) 10.465 5.049 ( -1.027 1.779 -8.015) 8.274 5.262 ( 1.273 -2.205 -6.406) 6.893 7.028 ( 0.122 -0.211 -5.055) 5.061 7.156 ( 0.388 -0.672 8.243) 8.280 7.873 ( -1.346 2.332 0.268) 2.706 8.024 ( 0.013 -0.023 2.448) 2.448 8.221 ( -2.094 3.626 1.684) 4.513 8.392 ( 2.187 -3.788 0.031) 4.374 8.734 ( 2.412 -4.178 5.411) 7.249 9.720 ( -0.951 1.648 3.567) 4.043 9.915 ( 2.720 -4.711 1.619) 5.676 10.245 ( -5.151 8.921 -5.917) 11.879 10.721 ( 1.168 -2.024 -17.451) 17.607 10.935 ( 0.624 -1.081 -1.853) 2.235 13.645 ( -0.118 0.204 -1.840) 1.855 ======================= Grid point 476 (70/84) ======================= q-point: ( 0.22 0.22 0.38) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.041 ( -0.054 -0.094 9.689) 9.689 2.130 ( 0.344 0.596 15.048) 15.064 3.143 ( -3.515 -6.088 3.889) 8.034 3.294 ( 0.598 1.036 7.184) 7.283 3.365 ( 0.349 0.605 0.866) 1.113 3.699 ( 0.966 1.673 5.780) 6.095 3.779 ( 3.073 5.323 -8.000) 10.088 3.784 ( 1.361 2.357 -8.030) 8.478 4.174 ( -2.329 -4.034 -7.925) 9.193 4.223 ( -2.486 -4.305 -0.687) 5.019 4.474 ( -3.365 -5.828 0.423) 6.743 4.949 ( 1.419 2.457 7.700) 8.206 5.170 ( -0.307 -0.532 -8.372) 8.395 5.209 ( -1.760 -3.049 -2.864) 4.539 7.019 ( 0.347 0.601 -5.674) 5.717 7.141 ( -0.272 -0.471 7.979) 7.998 7.888 ( 1.061 1.838 0.475) 2.175 7.993 ( 0.490 0.850 3.293) 3.436 8.281 ( 2.397 4.151 0.119) 4.795 8.385 ( -3.218 -5.573 4.335) 7.759 8.755 ( -4.240 -7.344 -0.560) 8.499 9.758 ( 0.184 0.318 3.279) 3.300 9.835 ( -0.197 -0.342 3.718) 3.739 10.325 ( 3.850 6.668 -8.365) 11.369 10.535 ( 3.264 5.653 -9.794) 11.770 11.045 ( -3.694 -6.397 -6.502) 9.841 13.623 ( 1.034 1.790 -1.777) 2.726 ======================= Grid point 477 (71/84) ======================= q-point: ( 0.33 0.22 0.38) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 527 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.029 ( -1.992 2.194 8.817) 9.302 2.144 ( 2.384 -2.924 12.552) 13.107 3.044 ( -0.392 -5.431 6.275) 8.308 3.322 ( -0.171 2.526 7.319) 7.744 3.374 ( -0.158 0.596 3.126) 3.186 3.721 ( -0.840 2.679 2.837) 3.992 3.823 ( 2.029 -0.928 -4.836) 5.326 3.902 ( 3.599 7.378 -8.530) 11.838 4.058 ( -7.716 -0.453 -4.843) 9.122 4.195 ( 3.951 -5.997 -5.344) 8.952 4.370 ( -1.984 -4.336 1.381) 4.965 4.999 ( 1.261 2.876 8.150) 8.733 5.112 ( -4.486 0.813 -6.282) 7.762 5.199 ( 2.623 -3.685 -6.347) 7.794 7.024 ( 0.125 -0.112 -5.057) 5.060 7.144 ( 0.399 -0.119 8.368) 8.379 7.932 ( -0.645 4.871 0.865) 4.989 8.014 ( 1.307 0.345 2.835) 3.140 8.256 ( -2.207 -6.035 1.529) 6.605 8.364 ( 0.464 4.532 0.072) 4.557 8.645 ( 0.157 -7.277 3.249) 7.971 9.759 ( -1.194 1.931 4.266) 4.832 9.839 ( 1.823 -2.564 4.065) 5.140 10.413 ( -2.814 9.393 -10.056) 14.045 10.640 ( 5.334 -0.728 -14.317) 15.296 10.931 ( -2.638 -4.231 -3.041) 5.841 13.647 ( 0.354 0.658 -1.765) 1.916 ======================= Grid point 486 (72/84) ======================= q-point: ( 0.33 0.33 0.38) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.082 ( -1.568 -2.716 10.161) 10.634 2.082 ( 1.568 2.715 10.161) 10.634 2.987 ( -0.000 -0.000 7.651) 7.651 3.364 ( -0.776 -1.343 5.871) 6.072 3.364 ( 0.776 1.343 5.871) 6.072 3.780 ( -1.514 -2.623 -1.564) 3.409 3.780 ( 1.514 2.623 -1.564) 3.409 4.046 ( -2.450 -4.243 -13.432) 14.298 4.046 ( 2.450 4.243 -13.432) 14.298 4.078 ( -0.000 -0.000 7.179) 7.179 4.323 ( -0.000 -0.000 2.430) 2.430 5.039 ( -0.000 -0.000 11.467) 11.467 5.136 ( -1.051 -1.820 -8.175) 8.441 5.136 ( 1.051 1.820 -8.175) 8.441 7.021 ( -0.000 -0.000 -4.940) 4.940 7.144 ( -0.000 -0.000 8.533) 8.533 8.018 ( -0.213 -0.370 2.862) 2.894 8.018 ( 0.213 0.370 2.862) 2.894 8.145 ( -0.000 -0.000 -1.890) 1.890 8.497 ( -3.840 -6.651 2.200) 7.988 8.497 ( 3.840 6.651 2.200) 7.988 9.796 ( -0.982 -1.701 4.807) 5.193 9.796 ( 0.982 1.701 4.807) 5.193 10.571 ( -3.160 -5.473 -13.931) 15.297 10.571 ( 3.160 5.473 -13.931) 15.297 10.886 ( -0.000 -0.000 -0.815) 0.815 13.654 ( -0.000 -0.000 -1.721) 1.721 ======================= Grid point 546 (73/84) ======================= q-point: ( 0.00 0.00 0.46) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.366 ( 0.000 -0.000 12.941) 12.941 2.366 ( 0.000 0.000 12.941) 12.941 3.280 ( 0.000 0.000 3.119) 3.119 3.327 ( 0.000 0.000 -11.106) 11.106 3.327 ( 0.000 -0.000 -11.106) 11.106 3.424 ( 0.000 -0.000 -3.318) 3.318 3.424 ( 0.000 0.000 -3.318) 3.318 3.768 ( 0.000 -0.000 4.903) 4.903 4.430 ( 0.000 0.000 -3.093) 3.093 4.430 ( 0.000 0.000 -3.093) 3.093 4.841 ( 0.000 0.000 4.820) 4.820 4.921 ( 0.000 -0.000 5.346) 5.346 5.271 ( 0.000 0.000 -0.965) 0.965 5.271 ( 0.000 0.000 -0.965) 0.965 6.693 ( 0.000 -0.000 -4.778) 4.778 7.632 ( 0.000 -0.000 3.170) 3.170 7.998 ( 0.000 -0.000 1.602) 1.602 7.998 ( -0.000 0.000 1.602) 1.602 8.147 ( 0.000 0.000 -0.484) 0.484 8.147 ( -0.000 0.000 -0.484) 0.484 9.230 ( 0.000 0.000 -4.310) 4.310 9.834 ( 0.000 0.000 0.353) 0.353 9.834 ( -0.000 0.000 0.353) 0.353 9.996 ( 0.000 0.000 -0.492) 0.492 9.996 ( -0.000 0.000 -0.492) 0.492 11.299 ( 0.000 -0.000 -1.686) 1.686 13.432 ( 0.000 -0.000 -0.506) 0.506 ======================= Grid point 547 (74/84) ======================= q-point: ( 0.11 0.00 0.46) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.347 ( -1.765 -1.019 11.572) 11.750 2.379 ( 1.154 0.666 12.490) 12.561 3.281 ( 0.049 0.028 2.086) 2.087 3.317 ( -0.865 -0.500 -8.936) 8.992 3.329 ( 0.230 0.133 -7.815) 7.819 3.419 ( -0.166 -0.096 -5.155) 5.158 3.451 ( 2.388 1.379 -3.582) 4.521 3.780 ( 0.920 0.531 4.623) 4.744 4.389 ( -3.182 -1.837 -2.726) 4.575 4.394 ( -3.262 -1.883 -2.865) 4.732 4.805 ( -3.097 -1.788 4.723) 5.925 4.960 ( 2.781 1.606 4.946) 5.897 5.215 ( -4.116 -2.376 -1.850) 5.100 5.264 ( -0.668 -0.386 -1.036) 1.292 6.744 ( 4.041 2.333 -4.217) 6.290 7.498 ( -8.593 -4.961 2.653) 10.271 7.973 ( -2.185 -1.261 1.068) 2.739 8.004 ( 0.486 0.281 1.582) 1.678 8.152 ( 0.444 0.257 -0.441) 0.677 8.308 ( 11.092 6.404 1.686) 12.919 9.124 ( -8.478 -4.895 -4.770) 10.890 9.823 ( -0.925 -0.534 0.730) 1.294 9.845 ( 1.057 0.610 0.334) 1.266 10.012 ( 1.283 0.741 -0.690) 1.634 10.073 ( 6.057 3.497 -0.972) 7.062 11.258 ( -3.487 -2.013 -1.879) 4.444 13.456 ( 1.974 1.140 -0.621) 2.362 ======================= Grid point 548 (75/84) ======================= q-point: ( 0.22 0.00 0.46) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.284 ( -3.837 -2.215 8.438) 9.530 2.413 ( 1.692 0.977 11.103) 11.273 3.271 ( -1.346 -0.777 -3.349) 3.692 3.304 ( 0.285 0.164 -0.650) 0.728 3.339 ( 0.582 0.336 -1.086) 1.277 3.433 ( 1.759 1.016 -9.141) 9.364 3.530 ( 4.677 2.700 -3.322) 6.340 3.802 ( 0.887 0.512 4.100) 4.226 4.280 ( -6.836 -3.947 -2.240) 8.205 4.309 ( -3.679 -2.124 -2.433) 4.896 4.710 ( -5.269 -3.042 3.645) 7.092 4.997 ( -0.616 -0.356 2.117) 2.233 5.146 ( -0.695 -0.401 -0.559) 0.978 5.238 ( -1.658 -0.957 -1.245) 2.284 6.844 ( 4.222 2.438 -3.205) 5.835 7.338 ( -4.914 -2.837 2.792) 6.324 7.915 ( -2.705 -1.562 0.641) 3.189 8.020 ( 0.870 0.502 1.506) 1.810 8.166 ( 0.701 0.405 -0.314) 0.869 8.547 ( 8.974 5.181 5.672) 11.813 8.903 ( -9.990 -5.768 -6.692) 13.336 9.797 ( -1.308 -0.755 1.416) 2.070 9.880 ( 1.951 1.126 -0.095) 2.255 10.045 ( 1.546 0.892 -0.758) 1.939 10.228 ( 7.130 4.116 -2.364) 8.565 11.152 ( -5.620 -3.244 -2.204) 6.853 13.511 ( 2.726 1.574 -0.877) 3.268 ======================= Grid point 549 (76/84) ======================= q-point: ( 0.33 0.00 0.46) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.187 ( -4.365 -2.520 5.729) 7.631 2.449 ( 1.398 0.807 8.985) 9.129 3.232 ( -1.826 -1.054 -2.624) 3.366 3.323 ( 1.129 0.652 1.382) 1.900 3.350 ( 0.355 0.205 1.489) 1.544 3.505 ( 4.582 2.645 -8.345) 9.881 3.653 ( 5.886 3.398 -2.364) 7.196 3.816 ( 0.312 0.180 3.417) 3.436 4.105 ( -8.214 -4.742 -2.199) 9.736 4.236 ( -2.648 -1.529 -2.608) 4.019 4.578 ( -6.162 -3.558 1.940) 7.375 4.952 ( -2.242 -1.294 -1.771) 3.136 5.161 ( 0.238 0.137 3.628) 3.638 5.201 ( -0.771 -0.445 -2.032) 2.219 6.918 ( 2.362 1.364 -2.394) 3.629 7.282 ( -0.459 -0.265 3.283) 3.326 7.864 ( -1.633 -0.943 0.070) 1.887 8.041 ( 1.023 0.590 1.385) 1.820 8.181 ( 0.622 0.359 -0.095) 0.724 8.598 ( -5.869 -3.388 4.922) 8.376 8.800 ( 2.696 1.557 -3.664) 4.808 9.769 ( -1.021 -0.590 1.669) 2.044 9.926 ( 1.982 1.144 -0.588) 2.363 10.076 ( 1.147 0.662 -0.667) 1.483 10.373 ( 5.445 3.144 -4.590) 7.785 11.024 ( -5.374 -3.103 -1.993) 6.517 13.568 ( 2.137 1.234 -1.119) 2.710 ======================= Grid point 550 (77/84) ======================= q-point: ( 0.44 0.00 0.46) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.111 ( -1.946 -1.124 4.503) 5.033 2.471 ( 0.528 0.305 7.210) 7.235 3.199 ( -0.839 -0.484 -0.946) 1.354 3.345 ( 0.651 0.376 1.291) 1.494 3.355 ( 0.053 0.030 1.576) 1.578 3.616 ( 4.193 2.421 -5.305) 7.182 3.769 ( 3.827 2.209 -0.333) 4.431 3.814 ( -0.526 -0.304 1.662) 1.770 3.940 ( -5.393 -3.114 -2.906) 6.872 4.196 ( -0.832 -0.480 -3.486) 3.616 4.460 ( -3.421 -1.975 1.335) 4.169 4.916 ( -0.886 -0.512 -3.087) 3.252 5.141 ( -0.851 -0.492 2.683) 2.858 5.210 ( 0.524 0.303 0.129) 0.619 6.952 ( 0.740 0.427 -2.023) 2.196 7.289 ( 0.454 0.262 3.757) 3.793 7.842 ( -0.401 -0.232 -0.589) 0.750 8.061 ( 0.590 0.340 1.262) 1.434 8.191 ( 0.219 0.126 0.218) 0.334 8.471 ( -3.512 -2.028 0.692) 4.114 8.863 ( 1.644 0.949 2.259) 2.951 9.754 ( -0.352 -0.203 1.607) 1.658 9.960 ( 0.842 0.486 -0.794) 1.255 10.094 ( 0.425 0.245 -0.664) 0.826 10.460 ( 2.135 1.233 -7.026) 7.446 10.932 ( -2.341 -1.352 -0.944) 2.863 13.601 ( 0.784 0.453 -1.251) 1.544 ======================= Grid point 556 (78/84) ======================= q-point: ( 0.11 0.11 0.46) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.312 ( -1.566 -2.712 9.310) 9.823 2.395 ( 0.526 0.912 11.567) 11.615 3.272 ( -0.722 -1.250 -1.992) 2.460 3.313 ( 0.120 0.207 -3.485) 3.493 3.332 ( 0.310 0.537 -2.090) 2.180 3.428 ( 0.801 1.387 -8.285) 8.439 3.501 ( 2.197 3.805 -3.468) 5.597 3.796 ( 0.547 0.947 4.260) 4.398 4.319 ( -3.421 -5.925 -2.551) 7.302 4.330 ( -2.213 -3.833 -2.331) 5.003 4.740 ( -2.764 -4.788 4.020) 6.836 5.005 ( 1.301 2.253 4.323) 5.046 5.139 ( -2.508 -4.344 -2.900) 5.794 5.256 ( -0.353 -0.612 -0.712) 1.003 6.817 ( 2.611 4.522 -3.480) 6.276 7.369 ( -3.771 -6.532 2.688) 8.007 7.933 ( -1.483 -2.568 0.751) 3.059 8.014 ( 0.410 0.710 1.567) 1.769 8.169 ( 0.797 1.381 -0.368) 1.637 8.483 ( 5.585 9.674 4.298) 11.969 8.961 ( -6.225 -10.782 -5.926) 13.788 9.810 ( -0.493 -0.854 0.846) 1.299 9.862 ( 0.724 1.255 0.947) 1.731 10.048 ( 1.531 2.651 -1.515) 3.416 10.177 ( 3.801 6.584 -1.619) 7.773 11.185 ( -3.036 -5.258 -2.139) 6.437 13.495 ( 1.541 2.669 -0.804) 3.185 ======================= Grid point 557 (79/84) ======================= q-point: ( 0.22 0.11 0.46) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 527 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.240 ( -3.892 -2.116 6.506) 7.871 2.414 ( 1.666 -0.985 9.749) 9.939 3.233 ( -1.249 -2.830 -2.714) 4.115 3.327 ( 0.373 1.736 0.211) 1.788 3.351 ( 0.617 1.121 1.716) 2.141 3.482 ( 2.565 4.120 -9.451) 10.625 3.597 ( 4.521 4.126 -2.721) 6.698 3.811 ( 0.406 0.324 3.778) 3.814 4.173 ( -6.100 -6.690 -2.616) 9.424 4.255 ( -2.335 -3.106 -1.998) 4.370 4.626 ( -4.645 -5.469 2.459) 7.585 5.003 ( -3.511 0.997 0.228) 3.657 5.102 ( 2.705 -3.376 -0.704) 4.383 5.237 ( -1.500 0.247 0.450) 1.585 6.897 ( 2.275 2.642 -2.673) 4.393 7.283 ( -1.170 -2.246 3.085) 3.991 7.888 ( -1.589 -0.805 0.369) 1.819 8.031 ( 0.815 0.648 1.489) 1.817 8.201 ( 0.210 3.216 -0.210) 3.230 8.605 ( 0.336 -2.117 8.395) 8.664 8.776 ( -2.221 -4.826 -8.166) 9.742 9.793 ( -1.154 0.474 1.377) 1.859 9.895 ( 1.991 0.566 1.209) 2.397 10.100 ( 0.300 4.293 -2.309) 4.884 10.308 ( 5.301 3.863 -3.329) 7.356 11.068 ( -4.382 -5.133 -2.195) 7.097 13.549 ( 1.871 2.156 -1.042) 3.039 ======================= Grid point 558 (80/84) ======================= q-point: ( 0.33 0.11 0.46) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 527 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.157 ( -3.957 -0.291 4.865) 6.278 2.430 ( 2.322 -2.812 7.633) 8.459 3.186 ( -0.428 -3.326 -0.604) 3.407 3.353 ( 0.235 2.121 0.943) 2.333 3.368 ( -0.253 1.707 1.594) 2.349 3.588 ( 3.827 5.599 -6.973) 9.727 3.719 ( 4.929 3.234 -1.417) 6.063 3.815 ( 0.013 -0.320 2.887) 2.904 4.005 ( -6.361 -5.156 -3.379) 8.858 4.200 ( -1.117 -1.972 -2.136) 3.115 4.494 ( -4.317 -4.882 1.391) 6.664 4.953 ( -3.067 1.066 -2.406) 4.041 5.113 ( 1.832 -3.032 0.213) 3.549 5.221 ( -0.775 0.801 1.913) 2.214 6.941 ( 1.112 0.854 -2.137) 2.556 7.274 ( 0.929 -0.382 3.558) 3.697 7.869 ( -1.320 1.715 -0.162) 2.170 8.052 ( 0.950 0.501 1.351) 1.726 8.232 ( -1.375 4.813 0.123) 5.007 8.473 ( -3.665 -8.847 1.276) 9.661 8.796 ( 4.002 -2.692 0.546) 4.854 9.783 ( -1.463 1.997 1.872) 3.104 9.932 ( 1.987 -0.325 1.242) 2.365 10.137 ( -1.353 5.049 -2.742) 5.903 10.415 ( 4.164 1.068 -5.886) 7.289 10.957 ( -3.221 -3.521 -1.439) 4.984 13.592 ( 1.157 1.176 -1.214) 2.048 ======================= Grid point 559 (81/84) ======================= q-point: ( 0.44 0.11 0.46) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.120 ( -1.182 2.047 4.425) 5.016 2.436 ( 2.149 -3.721 6.643) 7.912 3.165 ( 1.516 -2.627 0.428) 3.063 3.367 ( -0.946 1.638 1.170) 2.224 3.374 ( -0.996 1.725 1.162) 2.306 3.670 ( -1.508 2.611 -5.019) 5.855 3.796 ( 0.049 -0.085 2.050) 2.052 3.802 ( 0.215 -0.372 -0.688) 0.811 3.904 ( 0.245 -0.424 -4.005) 4.035 4.182 ( 0.529 -0.917 -2.611) 2.818 4.424 ( 0.907 -1.570 1.296) 2.229 4.931 ( -1.095 1.896 -3.198) 3.876 5.111 ( 1.251 -2.167 0.505) 2.552 5.221 ( -0.263 0.455 2.285) 2.344 6.954 ( 0.103 -0.178 -1.976) 1.987 7.284 ( 0.363 -0.628 3.811) 3.879 7.868 ( -1.649 2.855 -0.513) 3.337 8.065 ( -0.022 0.038 1.243) 1.244 8.244 ( -2.848 4.933 0.543) 5.722 8.392 ( 3.262 -5.649 -0.026) 6.523 8.817 ( 3.111 -5.389 2.326) 6.643 9.781 ( -1.542 2.671 2.060) 3.709 9.948 ( 0.752 -1.303 1.303) 1.990 10.150 ( -2.766 4.790 -2.928) 6.259 10.458 ( 0.874 -1.514 -7.459) 7.661 10.910 ( 0.528 -0.915 -0.621) 1.226 13.608 ( -0.128 0.221 -1.273) 1.299 ======================= Grid point 567 (82/84) ======================= q-point: ( 0.22 0.22 0.46) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 295 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.203 ( -0.964 -1.670 4.956) 5.318 2.381 ( -1.171 -2.029 7.894) 8.234 3.171 ( -1.896 -3.285 -0.278) 3.803 3.364 ( 1.136 1.967 0.344) 2.297 3.382 ( 1.005 1.742 2.140) 2.936 3.586 ( 3.625 6.280 -8.218) 10.960 3.687 ( 2.846 4.930 -1.484) 5.883 3.812 ( -0.111 -0.191 3.326) 3.333 4.036 ( -4.070 -7.050 -4.255) 9.186 4.199 ( -1.408 -2.438 -0.944) 2.969 4.507 ( -3.691 -6.392 1.475) 7.527 5.017 ( -0.576 -0.998 0.052) 1.153 5.050 ( -0.339 -0.587 -3.198) 3.269 5.234 ( -0.281 -0.486 2.870) 2.924 6.936 ( 0.742 1.285 -2.224) 2.673 7.262 ( 0.044 0.076 3.472) 3.473 7.894 ( 0.906 1.569 0.095) 1.814 8.044 ( 0.421 0.730 1.449) 1.676 8.281 ( 2.679 4.640 -0.027) 5.358 8.453 ( -5.975 -10.348 1.982) 12.113 8.736 ( -0.951 -1.647 -0.832) 2.075 9.813 ( 0.810 1.402 1.807) 2.426 9.907 ( 0.404 0.700 2.734) 2.851 10.188 ( 2.447 4.238 -4.397) 6.579 10.373 ( 1.546 2.678 -4.904) 5.798 10.968 ( -2.760 -4.780 -1.654) 5.763 13.588 ( 0.961 1.665 -1.194) 2.263 ======================= Grid point 568 (83/84) ======================= q-point: ( 0.33 0.22 0.46) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 527 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.179 ( -2.272 2.519 4.611) 5.725 2.349 ( 1.806 -5.030 6.218) 8.199 3.121 ( -0.050 -2.906 1.631) 3.333 3.396 ( 0.078 2.073 0.898) 2.261 3.406 ( -0.309 1.742 1.243) 2.162 3.705 ( 2.303 6.017 -6.432) 9.104 3.772 ( 2.534 2.059 -0.004) 3.265 3.805 ( -0.348 -0.436 1.976) 2.053 3.912 ( -3.278 -4.439 -5.890) 8.071 4.167 ( -0.213 -1.260 -0.058) 1.280 4.403 ( -1.630 -3.923 1.166) 4.405 4.982 ( -2.503 1.765 -2.752) 4.117 5.060 ( 1.977 -2.400 -2.190) 3.803 5.225 ( -0.190 -0.149 4.291) 4.298 6.950 ( 0.271 0.076 -1.980) 2.000 7.272 ( 0.516 0.151 3.778) 3.816 7.938 ( -0.719 5.526 -0.123) 5.574 8.060 ( 0.826 0.309 1.323) 1.590 8.276 ( -1.375 -10.029 0.441) 10.132 8.362 ( -1.154 7.505 -0.097) 7.594 8.694 ( 2.077 -7.451 1.322) 7.847 9.836 ( -0.944 3.058 2.748) 4.218 9.919 ( 1.051 -1.030 3.119) 3.449 10.248 ( -1.463 5.886 -5.308) 8.060 10.410 ( 2.185 -1.682 -6.891) 7.422 10.898 ( -1.003 -2.296 -0.653) 2.589 13.610 ( 0.323 0.645 -1.276) 1.466 ======================= Grid point 577 (84/84) ======================= q-point: ( 0.33 0.33 0.46) 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 1.64e-04 1.64e-04 0.00e+00 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.251 ( -2.347 -4.065 5.127) 6.951 2.251 ( 2.347 4.064 5.127) 6.951 3.090 ( -0.000 -0.000 2.507) 2.507 3.422 ( -0.153 -0.265 1.041) 1.085 3.422 ( 0.153 0.265 1.041) 1.085 3.787 ( -0.457 -0.792 0.409) 1.002 3.787 ( 0.457 0.792 0.409) 1.002 3.828 ( -1.965 -3.403 -6.203) 7.343 3.828 ( 1.965 3.403 -6.203) 7.343 4.155 ( -0.000 -0.000 1.434) 1.434 4.361 ( -0.000 -0.000 1.093) 1.093 5.018 ( -0.985 -1.707 -3.079) 3.656 5.018 ( 0.985 1.707 -3.079) 3.656 5.223 ( -0.000 -0.000 5.225) 5.225 6.949 ( -0.000 -0.000 -1.928) 1.928 7.275 ( -0.000 -0.000 3.872) 3.872 8.063 ( -0.128 -0.222 1.310) 1.335 8.063 ( 0.128 0.222 1.310) 1.335 8.103 ( -0.000 -0.000 -1.630) 1.630 8.529 ( -4.490 -7.777 0.806) 9.017 8.529 ( 4.490 7.777 0.806) 9.017 9.889 ( -1.081 -1.872 3.473) 4.091 9.889 ( 1.081 1.872 3.473) 4.091 10.350 ( -2.176 -3.769 -6.778) 8.054 10.350 ( 2.176 3.769 -6.777) 8.054 10.875 ( -0.000 -0.000 -0.264) 0.264 13.617 ( -0.000 -0.000 -1.296) 1.296 =================== 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 3/28431 10.0 506.722 506.722 343.936 0.000 0.000 0.000 3/28431 20.0 70.844 70.844 100.933 0.000 0.000 0.000 3/28431 30.0 23.775 23.775 44.929 0.000 0.000 0.000 3/28431 40.0 11.979 11.979 27.132 0.000 0.000 0.000 3/28431 50.0 7.577 7.577 19.267 0.000 0.000 0.000 3/28431 60.0 5.470 5.470 14.953 0.000 0.000 0.000 3/28431 70.0 4.282 4.282 12.245 0.000 0.000 0.000 3/28431 80.0 3.533 3.533 10.389 0.000 0.000 0.000 3/28431 90.0 3.023 3.023 9.039 0.000 0.000 0.000 3/28431 100.0 2.655 2.655 8.012 0.000 0.000 0.000 3/28431 110.0 2.376 2.376 7.205 0.000 0.000 0.000 3/28431 120.0 2.157 2.157 6.553 0.000 0.000 0.000 3/28431 130.0 1.981 1.981 6.014 0.000 0.000 0.000 3/28431 140.0 1.834 1.834 5.562 0.000 0.000 0.000 3/28431 150.0 1.710 1.710 5.175 0.000 0.000 0.000 3/28431 160.0 1.604 1.604 4.841 0.000 0.000 0.000 3/28431 170.0 1.511 1.511 4.550 0.000 0.000 0.000 3/28431 180.0 1.429 1.429 4.292 0.000 0.000 0.000 3/28431 190.0 1.356 1.356 4.063 0.000 0.000 0.000 3/28431 200.0 1.291 1.291 3.858 0.000 0.000 0.000 3/28431 210.0 1.232 1.232 3.673 0.000 0.000 0.000 3/28431 220.0 1.178 1.178 3.505 0.000 0.000 0.000 3/28431 230.0 1.129 1.129 3.352 0.000 0.000 0.000 3/28431 240.0 1.084 1.084 3.212 0.000 0.000 0.000 3/28431 250.0 1.042 1.042 3.084 0.000 0.000 0.000 3/28431 260.0 1.004 1.004 2.965 0.000 0.000 0.000 3/28431 270.0 0.968 0.968 2.856 0.000 0.000 0.000 3/28431 280.0 0.935 0.935 2.754 0.000 0.000 0.000 3/28431 290.0 0.904 0.904 2.659 0.000 0.000 0.000 3/28431 300.0 0.875 0.875 2.571 0.000 0.000 0.000 3/28431 310.0 0.848 0.848 2.488 0.000 0.000 0.000 3/28431 320.0 0.822 0.822 2.411 0.000 0.000 0.000 3/28431 330.0 0.798 0.798 2.338 0.000 0.000 0.000 3/28431 340.0 0.775 0.775 2.270 0.000 0.000 0.000 3/28431 350.0 0.754 0.754 2.205 0.000 0.000 0.000 3/28431 360.0 0.733 0.733 2.144 0.000 0.000 0.000 3/28431 370.0 0.714 0.714 2.086 0.000 0.000 0.000 3/28431 380.0 0.696 0.696 2.032 0.000 0.000 0.000 3/28431 390.0 0.679 0.679 1.980 0.000 0.000 0.000 3/28431 400.0 0.662 0.662 1.930 0.000 0.000 0.000 3/28431 410.0 0.646 0.646 1.884 0.000 0.000 0.000 3/28431 420.0 0.631 0.631 1.839 0.000 0.000 0.000 3/28431 430.0 0.617 0.617 1.796 0.000 0.000 0.000 3/28431 440.0 0.603 0.603 1.756 0.000 0.000 0.000 3/28431 450.0 0.590 0.590 1.717 0.000 0.000 0.000 3/28431 460.0 0.578 0.578 1.680 0.000 0.000 0.000 3/28431 470.0 0.566 0.566 1.644 0.000 0.000 0.000 3/28431 480.0 0.554 0.554 1.610 0.000 0.000 0.000 3/28431 490.0 0.543 0.543 1.577 0.000 0.000 0.000 3/28431 500.0 0.532 0.532 1.546 0.000 0.000 0.000 3/28431 510.0 0.522 0.522 1.516 0.000 0.000 0.000 3/28431 520.0 0.512 0.512 1.486 0.000 0.000 0.000 3/28431 530.0 0.503 0.503 1.459 0.000 0.000 0.000 3/28431 540.0 0.493 0.493 1.432 0.000 0.000 0.000 3/28431 550.0 0.485 0.485 1.406 0.000 0.000 0.000 3/28431 560.0 0.476 0.476 1.381 0.000 0.000 0.000 3/28431 570.0 0.468 0.468 1.356 0.000 0.000 0.000 3/28431 580.0 0.460 0.460 1.333 0.000 0.000 0.000 3/28431 590.0 0.452 0.452 1.311 0.000 0.000 0.000 3/28431 600.0 0.445 0.445 1.289 0.000 0.000 0.000 3/28431 610.0 0.438 0.438 1.268 0.000 0.000 0.000 3/28431 620.0 0.431 0.431 1.247 0.000 0.000 0.000 3/28431 630.0 0.424 0.424 1.228 0.000 0.000 0.000 3/28431 640.0 0.417 0.417 1.209 0.000 0.000 0.000 3/28431 650.0 0.411 0.411 1.190 0.000 0.000 0.000 3/28431 660.0 0.405 0.405 1.172 0.000 0.000 0.000 3/28431 670.0 0.399 0.399 1.155 0.000 0.000 0.000 3/28431 680.0 0.393 0.393 1.138 0.000 0.000 0.000 3/28431 690.0 0.387 0.387 1.121 0.000 0.000 0.000 3/28431 700.0 0.382 0.382 1.105 0.000 0.000 0.000 3/28431 710.0 0.377 0.377 1.090 0.000 0.000 0.000 3/28431 720.0 0.371 0.371 1.075 0.000 0.000 0.000 3/28431 730.0 0.366 0.366 1.060 0.000 0.000 0.000 3/28431 740.0 0.362 0.362 1.046 0.000 0.000 0.000 3/28431 750.0 0.357 0.357 1.032 0.000 0.000 0.000 3/28431 760.0 0.352 0.352 1.018 0.000 0.000 0.000 3/28431 770.0 0.348 0.348 1.005 0.000 0.000 0.000 3/28431 780.0 0.343 0.343 0.992 0.000 0.000 0.000 3/28431 790.0 0.339 0.339 0.980 0.000 0.000 0.000 3/28431 800.0 0.335 0.335 0.967 0.000 0.000 0.000 3/28431 810.0 0.331 0.331 0.955 0.000 0.000 0.000 3/28431 820.0 0.327 0.327 0.944 0.000 0.000 0.000 3/28431 830.0 0.323 0.323 0.932 0.000 0.000 0.000 3/28431 840.0 0.319 0.319 0.921 0.000 0.000 0.000 3/28431 850.0 0.315 0.315 0.910 0.000 0.000 0.000 3/28431 860.0 0.311 0.311 0.900 0.000 0.000 0.000 3/28431 870.0 0.308 0.308 0.890 0.000 0.000 0.000 3/28431 880.0 0.304 0.304 0.880 0.000 0.000 0.000 3/28431 890.0 0.301 0.301 0.870 0.000 0.000 0.000 3/28431 900.0 0.298 0.298 0.860 0.000 0.000 0.000 3/28431 910.0 0.294 0.294 0.851 0.000 0.000 0.000 3/28431 920.0 0.291 0.291 0.841 0.000 0.000 0.000 3/28431 930.0 0.288 0.288 0.832 0.000 0.000 0.000 3/28431 940.0 0.285 0.285 0.823 0.000 0.000 0.000 3/28431 950.0 0.282 0.282 0.815 0.000 0.000 0.000 3/28431 960.0 0.279 0.279 0.806 0.000 0.000 0.000 3/28431 970.0 0.276 0.276 0.798 0.000 0.000 0.000 3/28431 980.0 0.274 0.274 0.790 0.000 0.000 0.000 3/28431 990.0 0.271 0.271 0.782 0.000 0.000 0.000 3/28431 1000.0 0.268 0.268 0.774 0.000 0.000 0.000 3/28431 Thermal conductivity related properties were written into "kappa-m9913.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:25:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|