----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:17:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.240640225000000 2.240640225000000 4.946750380000000 b 2.240640225000000 -2.240640225000000 4.946750380000000 c 2.240640225000000 2.240640225000000 -4.946750380000000 Atomic positions (fractional): *1 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 2 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 *3 Lu 0.75000000000000 0.25000000000000 0.50000000000000 174.967 4 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 *5 O 0.97204477035958 0.47204477035958 0.50000000000000 15.999 6 O 0.77795522964042 0.77795522964042 0.00000000000000 15.999 7 O 0.22204477035958 0.22204477035958 0.00000000000000 15.999 8 O 0.52795522964042 0.02795522964042 0.50000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.481280450000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.481280450000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.893500760000000 Atomic positions (fractional): *1 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 1 2 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 2 3 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 1 4 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 2 *5 Lu 0.00000000000000 0.50000000000000 0.25000000000000 174.967 > 3 6 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 > 4 7 Lu 0.50000000000000 0.00000000000000 0.75000000000000 174.967 > 3 8 Lu 0.50000000000000 0.50000000000000 0.50000000000000 174.967 > 4 *9 O 0.00000000000000 0.50000000000000 0.47204477035958 15.999 > 5 10 O 0.50000000000000 0.50000000000000 0.27795522964042 15.999 > 6 11 O 0.00000000000000 0.00000000000000 0.22204477035958 15.999 > 7 12 O 0.00000000000000 0.50000000000000 0.02795522964042 15.999 > 8 13 O 0.50000000000000 0.00000000000000 0.97204477035958 15.999 > 5 14 O 0.00000000000000 0.00000000000000 0.77795522964042 15.999 > 6 15 O 0.50000000000000 0.50000000000000 0.72204477035958 15.999 > 7 16 O 0.50000000000000 0.00000000000000 0.52795522964042 15.999 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.443841350000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.443841350000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.893500760000000 Atomic positions (fractional): *1 Na 0.16666666666667 0.00000000000000 0.25000000000000 22.990 > 1 2 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 1 3 Na 0.83333333333333 0.00000000000000 0.25000000000000 22.990 > 1 4 Na 0.16666666666667 0.33333333333333 0.25000000000000 22.990 > 1 5 Na 0.50000000000000 0.33333333333333 0.25000000000000 22.990 > 1 6 Na 0.83333333333333 0.33333333333333 0.25000000000000 22.990 > 1 7 Na 0.16666666666667 0.66666666666667 0.25000000000000 22.990 > 1 8 Na 0.50000000000000 0.66666666666667 0.25000000000000 22.990 > 1 9 Na 0.83333333333333 0.66666666666667 0.25000000000000 22.990 > 1 10 Na 0.16666666666667 0.16666666666667 0.00000000000000 22.990 > 2 11 Na 0.50000000000000 0.16666666666667 0.00000000000000 22.990 > 2 12 Na 0.83333333333333 0.16666666666667 0.00000000000000 22.990 > 2 13 Na 0.16666666666667 0.50000000000000 0.00000000000000 22.990 > 2 14 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 2 15 Na 0.83333333333333 0.50000000000000 0.00000000000000 22.990 > 2 16 Na 0.16666666666667 0.83333333333333 0.00000000000000 22.990 > 2 17 Na 0.50000000000000 0.83333333333333 0.00000000000000 22.990 > 2 18 Na 0.83333333333333 0.83333333333333 0.00000000000000 22.990 > 2 19 Na 0.00000000000000 0.16666666666667 0.75000000000000 22.990 > 1 20 Na 0.33333333333333 0.16666666666667 0.75000000000000 22.990 > 1 21 Na 0.66666666666667 0.16666666666667 0.75000000000000 22.990 > 1 22 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 1 23 Na 0.33333333333333 0.50000000000000 0.75000000000000 22.990 > 1 24 Na 0.66666666666667 0.50000000000000 0.75000000000000 22.990 > 1 25 Na 0.00000000000000 0.83333333333333 0.75000000000000 22.990 > 1 26 Na 0.33333333333333 0.83333333333333 0.75000000000000 22.990 > 1 27 Na 0.66666666666667 0.83333333333333 0.75000000000000 22.990 > 1 28 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 2 29 Na 0.33333333333333 0.00000000000000 0.50000000000000 22.990 > 2 30 Na 0.66666666666667 0.00000000000000 0.50000000000000 22.990 > 2 31 Na 0.00000000000000 0.33333333333333 0.50000000000000 22.990 > 2 32 Na 0.33333333333333 0.33333333333333 0.50000000000000 22.990 > 2 33 Na 0.66666666666667 0.33333333333333 0.50000000000000 22.990 > 2 34 Na 0.00000000000000 0.66666666666667 0.50000000000000 22.990 > 2 35 Na 0.33333333333333 0.66666666666667 0.50000000000000 22.990 > 2 36 Na 0.66666666666667 0.66666666666667 0.50000000000000 22.990 > 2 *37 Lu 0.00000000000000 0.16666666666667 0.25000000000000 174.967 > 3 38 Lu 0.33333333333333 0.16666666666667 0.25000000000000 174.967 > 3 39 Lu 0.66666666666667 0.16666666666667 0.25000000000000 174.967 > 3 40 Lu 0.00000000000000 0.50000000000000 0.25000000000000 174.967 > 3 41 Lu 0.33333333333333 0.50000000000000 0.25000000000000 174.967 > 3 42 Lu 0.66666666666667 0.50000000000000 0.25000000000000 174.967 > 3 43 Lu 0.00000000000000 0.83333333333333 0.25000000000000 174.967 > 3 44 Lu 0.33333333333333 0.83333333333333 0.25000000000000 174.967 > 3 45 Lu 0.66666666666667 0.83333333333333 0.25000000000000 174.967 > 3 46 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 > 4 47 Lu 0.33333333333333 0.00000000000000 0.00000000000000 174.967 > 4 48 Lu 0.66666666666667 0.00000000000000 0.00000000000000 174.967 > 4 49 Lu 0.00000000000000 0.33333333333333 0.00000000000000 174.967 > 4 50 Lu 0.33333333333333 0.33333333333333 0.00000000000000 174.967 > 4 51 Lu 0.66666666666667 0.33333333333333 0.00000000000000 174.967 > 4 52 Lu 0.00000000000000 0.66666666666667 0.00000000000000 174.967 > 4 53 Lu 0.33333333333333 0.66666666666667 0.00000000000000 174.967 > 4 54 Lu 0.66666666666667 0.66666666666667 0.00000000000000 174.967 > 4 55 Lu 0.16666666666667 0.00000000000000 0.75000000000000 174.967 > 3 56 Lu 0.50000000000000 0.00000000000000 0.75000000000000 174.967 > 3 57 Lu 0.83333333333333 0.00000000000000 0.75000000000000 174.967 > 3 58 Lu 0.16666666666667 0.33333333333333 0.75000000000000 174.967 > 3 59 Lu 0.50000000000000 0.33333333333333 0.75000000000000 174.967 > 3 60 Lu 0.83333333333333 0.33333333333333 0.75000000000000 174.967 > 3 61 Lu 0.16666666666667 0.66666666666667 0.75000000000000 174.967 > 3 62 Lu 0.50000000000000 0.66666666666667 0.75000000000000 174.967 > 3 63 Lu 0.83333333333333 0.66666666666667 0.75000000000000 174.967 > 3 64 Lu 0.16666666666667 0.16666666666667 0.50000000000000 174.967 > 4 65 Lu 0.50000000000000 0.16666666666667 0.50000000000000 174.967 > 4 66 Lu 0.83333333333333 0.16666666666667 0.50000000000000 174.967 > 4 67 Lu 0.16666666666667 0.50000000000000 0.50000000000000 174.967 > 4 68 Lu 0.50000000000000 0.50000000000000 0.50000000000000 174.967 > 4 69 Lu 0.83333333333333 0.50000000000000 0.50000000000000 174.967 > 4 70 Lu 0.16666666666667 0.83333333333333 0.50000000000000 174.967 > 4 71 Lu 0.50000000000000 0.83333333333333 0.50000000000000 174.967 > 4 72 Lu 0.83333333333333 0.83333333333333 0.50000000000000 174.967 > 4 *73 O 0.00000000000000 0.16666666666667 0.47204477035958 15.999 > 5 74 O 0.33333333333333 0.16666666666667 0.47204477035958 15.999 > 5 75 O 0.66666666666667 0.16666666666667 0.47204477035958 15.999 > 5 76 O 0.00000000000000 0.50000000000000 0.47204477035958 15.999 > 5 77 O 0.33333333333333 0.50000000000000 0.47204477035958 15.999 > 5 78 O 0.66666666666667 0.50000000000000 0.47204477035958 15.999 > 5 79 O 0.00000000000000 0.83333333333333 0.47204477035958 15.999 > 5 80 O 0.33333333333333 0.83333333333333 0.47204477035958 15.999 > 5 81 O 0.66666666666667 0.83333333333333 0.47204477035958 15.999 > 5 82 O 0.16666666666667 0.16666666666667 0.27795522964042 15.999 > 6 83 O 0.50000000000000 0.16666666666667 0.27795522964042 15.999 > 6 84 O 0.83333333333333 0.16666666666667 0.27795522964042 15.999 > 6 85 O 0.16666666666667 0.50000000000000 0.27795522964042 15.999 > 6 86 O 0.50000000000000 0.50000000000000 0.27795522964042 15.999 > 6 87 O 0.83333333333333 0.50000000000000 0.27795522964042 15.999 > 6 88 O 0.16666666666667 0.83333333333333 0.27795522964042 15.999 > 6 89 O 0.50000000000000 0.83333333333333 0.27795522964042 15.999 > 6 90 O 0.83333333333333 0.83333333333333 0.27795522964042 15.999 > 6 91 O 0.00000000000000 0.00000000000000 0.22204477035958 15.999 > 7 92 O 0.33333333333333 0.00000000000000 0.22204477035958 15.999 > 7 93 O 0.66666666666667 0.00000000000000 0.22204477035958 15.999 > 7 94 O 0.00000000000000 0.33333333333333 0.22204477035958 15.999 > 7 95 O 0.33333333333333 0.33333333333333 0.22204477035958 15.999 > 7 96 O 0.66666666666667 0.33333333333333 0.22204477035958 15.999 > 7 97 O 0.00000000000000 0.66666666666667 0.22204477035958 15.999 > 7 98 O 0.33333333333333 0.66666666666667 0.22204477035958 15.999 > 7 99 O 0.66666666666667 0.66666666666667 0.22204477035958 15.999 > 7 100 O 0.00000000000000 0.16666666666667 0.02795522964042 15.999 > 8 101 O 0.33333333333333 0.16666666666667 0.02795522964042 15.999 > 8 102 O 0.66666666666667 0.16666666666667 0.02795522964042 15.999 > 8 103 O 0.00000000000000 0.50000000000000 0.02795522964042 15.999 > 8 104 O 0.33333333333333 0.50000000000000 0.02795522964042 15.999 > 8 105 O 0.66666666666667 0.50000000000000 0.02795522964042 15.999 > 8 106 O 0.00000000000000 0.83333333333333 0.02795522964042 15.999 > 8 107 O 0.33333333333333 0.83333333333333 0.02795522964042 15.999 > 8 108 O 0.66666666666667 0.83333333333333 0.02795522964042 15.999 > 8 109 O 0.16666666666667 0.00000000000000 0.97204477035958 15.999 > 5 110 O 0.50000000000000 0.00000000000000 0.97204477035958 15.999 > 5 111 O 0.83333333333333 0.00000000000000 0.97204477035958 15.999 > 5 112 O 0.16666666666667 0.33333333333333 0.97204477035958 15.999 > 5 113 O 0.50000000000000 0.33333333333333 0.97204477035958 15.999 > 5 114 O 0.83333333333333 0.33333333333333 0.97204477035958 15.999 > 5 115 O 0.16666666666667 0.66666666666667 0.97204477035958 15.999 > 5 116 O 0.50000000000000 0.66666666666667 0.97204477035958 15.999 > 5 117 O 0.83333333333333 0.66666666666667 0.97204477035958 15.999 > 5 118 O 0.00000000000000 0.00000000000000 0.77795522964042 15.999 > 6 119 O 0.33333333333333 0.00000000000000 0.77795522964042 15.999 > 6 120 O 0.66666666666667 0.00000000000000 0.77795522964042 15.999 > 6 121 O 0.00000000000000 0.33333333333333 0.77795522964042 15.999 > 6 122 O 0.33333333333333 0.33333333333333 0.77795522964042 15.999 > 6 123 O 0.66666666666667 0.33333333333333 0.77795522964042 15.999 > 6 124 O 0.00000000000000 0.66666666666667 0.77795522964042 15.999 > 6 125 O 0.33333333333333 0.66666666666667 0.77795522964042 15.999 > 6 126 O 0.66666666666667 0.66666666666667 0.77795522964042 15.999 > 6 127 O 0.16666666666667 0.16666666666667 0.72204477035958 15.999 > 7 128 O 0.50000000000000 0.16666666666667 0.72204477035958 15.999 > 7 129 O 0.83333333333333 0.16666666666667 0.72204477035958 15.999 > 7 130 O 0.16666666666667 0.50000000000000 0.72204477035958 15.999 > 7 131 O 0.50000000000000 0.50000000000000 0.72204477035958 15.999 > 7 132 O 0.83333333333333 0.50000000000000 0.72204477035958 15.999 > 7 133 O 0.16666666666667 0.83333333333333 0.72204477035958 15.999 > 7 134 O 0.50000000000000 0.83333333333333 0.72204477035958 15.999 > 7 135 O 0.83333333333333 0.83333333333333 0.72204477035958 15.999 > 7 136 O 0.16666666666667 0.00000000000000 0.52795522964042 15.999 > 8 137 O 0.50000000000000 0.00000000000000 0.52795522964042 15.999 > 8 138 O 0.83333333333333 0.00000000000000 0.52795522964042 15.999 > 8 139 O 0.16666666666667 0.33333333333333 0.52795522964042 15.999 > 8 140 O 0.50000000000000 0.33333333333333 0.52795522964042 15.999 > 8 141 O 0.83333333333333 0.33333333333333 0.52795522964042 15.999 > 8 142 O 0.16666666666667 0.66666666666667 0.52795522964042 15.999 > 8 143 O 0.50000000000000 0.66666666666667 0.52795522964042 15.999 > 8 144 O 0.83333333333333 0.66666666666667 0.52795522964042 15.999 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6786595 0.0000000 0.0000000 0.0000000 3.6786595 0.0000000 0.0000000 0.0000000 3.7370226 -------------------------- Born effective charges -------------------------- 1 Na 0.9610576 0.0000000 0.0000000 0.0000000 0.9610576 0.0000000 0.0000000 0.0000000 1.0775281 2 Na 0.9610576 0.0000000 0.0000000 0.0000000 0.9610576 0.0000000 0.0000000 0.0000000 1.0775281 3 Lu 3.6653261 0.0000000 0.0000000 0.0000000 3.6653261 0.0000000 0.0000000 0.0000000 3.6053384 4 Lu 3.6653261 0.0000000 0.0000000 0.0000000 3.6653261 0.0000000 0.0000000 0.0000000 3.6053384 5 O -3.2193455 0.0000000 0.0000000 0.0000000 -1.4070382 0.0000000 0.0000000 0.0000000 -2.3414332 6 O -3.2193455 0.0000000 0.0000000 0.0000000 -1.4070382 0.0000000 0.0000000 0.0000000 -2.3414332 7 O -1.4070382 0.0000000 0.0000000 0.0000000 -3.2193455 0.0000000 0.0000000 0.0000000 -2.3414332 8 O -1.4070382 0.0000000 0.0000000 0.0000000 -3.2193455 0.0000000 0.0000000 0.0000000 -2.3414332 ---------------------------------------------------------------------------- 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: 6432/6432 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 412 Number of blocks in projector: 420 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 36 Use standard eigh solver. Tree of FC basis block matrices: - (412, 405), data: False |-- (36, 36), data: True |-- (88, 85), data: True |-- (128, 128), data: True |-- (160, 156), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 80 / 80 - Time: 0.375 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.382 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 6432/6432 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 412 Number of blocks in projector: 420 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 36 Use standard eigh solver. Tree of FC basis block matrices: - (412, 405), data: False |-- (36, 36), data: True |-- (88, 85), data: True |-- (128, 128), data: True |-- (160, 156), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) 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 23:17:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:17:24]------------------------- 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: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.240640225000000 2.240640225000000 4.946750380000000 b 2.240640225000000 -2.240640225000000 4.946750380000000 c 2.240640225000000 2.240640225000000 -4.946750380000000 Atomic positions (fractional): 1 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 2 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 3 Lu 0.75000000000000 0.25000000000000 0.50000000000000 174.967 4 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 5 O 0.97204477035958 0.47204477035958 0.50000000000000 15.999 6 O 0.77795522964042 0.77795522964042 0.00000000000000 15.999 7 O 0.22204477035958 0.22204477035958 0.00000000000000 15.999 8 O 0.52795522964042 0.02795522964042 0.50000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.443841350000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.443841350000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.893500760000000 Atomic positions (fractional): 1 Na 0.16666666666667 0.00000000000000 0.25000000000000 22.990 > 1 2 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 1 3 Na 0.83333333333333 0.00000000000000 0.25000000000000 22.990 > 1 4 Na 0.16666666666667 0.33333333333333 0.25000000000000 22.990 > 1 5 Na 0.50000000000000 0.33333333333333 0.25000000000000 22.990 > 1 6 Na 0.83333333333333 0.33333333333333 0.25000000000000 22.990 > 1 7 Na 0.16666666666667 0.66666666666667 0.25000000000000 22.990 > 1 8 Na 0.50000000000000 0.66666666666667 0.25000000000000 22.990 > 1 9 Na 0.83333333333333 0.66666666666667 0.25000000000000 22.990 > 1 10 Na 0.16666666666667 0.16666666666667 0.00000000000000 22.990 > 10 11 Na 0.50000000000000 0.16666666666667 0.00000000000000 22.990 > 10 12 Na 0.83333333333333 0.16666666666667 0.00000000000000 22.990 > 10 13 Na 0.16666666666667 0.50000000000000 0.00000000000000 22.990 > 10 14 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 10 15 Na 0.83333333333333 0.50000000000000 0.00000000000000 22.990 > 10 16 Na 0.16666666666667 0.83333333333333 0.00000000000000 22.990 > 10 17 Na 0.50000000000000 0.83333333333333 0.00000000000000 22.990 > 10 18 Na 0.83333333333333 0.83333333333333 0.00000000000000 22.990 > 10 19 Na 0.00000000000000 0.16666666666667 0.75000000000000 22.990 > 1 20 Na 0.33333333333333 0.16666666666667 0.75000000000000 22.990 > 1 21 Na 0.66666666666667 0.16666666666667 0.75000000000000 22.990 > 1 22 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 1 23 Na 0.33333333333333 0.50000000000000 0.75000000000000 22.990 > 1 24 Na 0.66666666666667 0.50000000000000 0.75000000000000 22.990 > 1 25 Na 0.00000000000000 0.83333333333333 0.75000000000000 22.990 > 1 26 Na 0.33333333333333 0.83333333333333 0.75000000000000 22.990 > 1 27 Na 0.66666666666667 0.83333333333333 0.75000000000000 22.990 > 1 28 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 10 29 Na 0.33333333333333 0.00000000000000 0.50000000000000 22.990 > 10 30 Na 0.66666666666667 0.00000000000000 0.50000000000000 22.990 > 10 31 Na 0.00000000000000 0.33333333333333 0.50000000000000 22.990 > 10 32 Na 0.33333333333333 0.33333333333333 0.50000000000000 22.990 > 10 33 Na 0.66666666666667 0.33333333333333 0.50000000000000 22.990 > 10 34 Na 0.00000000000000 0.66666666666667 0.50000000000000 22.990 > 10 35 Na 0.33333333333333 0.66666666666667 0.50000000000000 22.990 > 10 36 Na 0.66666666666667 0.66666666666667 0.50000000000000 22.990 > 10 37 Lu 0.00000000000000 0.16666666666667 0.25000000000000 174.967 > 37 38 Lu 0.33333333333333 0.16666666666667 0.25000000000000 174.967 > 37 39 Lu 0.66666666666667 0.16666666666667 0.25000000000000 174.967 > 37 40 Lu 0.00000000000000 0.50000000000000 0.25000000000000 174.967 > 37 41 Lu 0.33333333333333 0.50000000000000 0.25000000000000 174.967 > 37 42 Lu 0.66666666666667 0.50000000000000 0.25000000000000 174.967 > 37 43 Lu 0.00000000000000 0.83333333333333 0.25000000000000 174.967 > 37 44 Lu 0.33333333333333 0.83333333333333 0.25000000000000 174.967 > 37 45 Lu 0.66666666666667 0.83333333333333 0.25000000000000 174.967 > 37 46 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 > 46 47 Lu 0.33333333333333 0.00000000000000 0.00000000000000 174.967 > 46 48 Lu 0.66666666666667 0.00000000000000 0.00000000000000 174.967 > 46 49 Lu 0.00000000000000 0.33333333333333 0.00000000000000 174.967 > 46 50 Lu 0.33333333333333 0.33333333333333 0.00000000000000 174.967 > 46 51 Lu 0.66666666666667 0.33333333333333 0.00000000000000 174.967 > 46 52 Lu 0.00000000000000 0.66666666666667 0.00000000000000 174.967 > 46 53 Lu 0.33333333333333 0.66666666666667 0.00000000000000 174.967 > 46 54 Lu 0.66666666666667 0.66666666666667 0.00000000000000 174.967 > 46 55 Lu 0.16666666666667 0.00000000000000 0.75000000000000 174.967 > 37 56 Lu 0.50000000000000 0.00000000000000 0.75000000000000 174.967 > 37 57 Lu 0.83333333333333 0.00000000000000 0.75000000000000 174.967 > 37 58 Lu 0.16666666666667 0.33333333333333 0.75000000000000 174.967 > 37 59 Lu 0.50000000000000 0.33333333333333 0.75000000000000 174.967 > 37 60 Lu 0.83333333333333 0.33333333333333 0.75000000000000 174.967 > 37 61 Lu 0.16666666666667 0.66666666666667 0.75000000000000 174.967 > 37 62 Lu 0.50000000000000 0.66666666666667 0.75000000000000 174.967 > 37 63 Lu 0.83333333333333 0.66666666666667 0.75000000000000 174.967 > 37 64 Lu 0.16666666666667 0.16666666666667 0.50000000000000 174.967 > 46 65 Lu 0.50000000000000 0.16666666666667 0.50000000000000 174.967 > 46 66 Lu 0.83333333333333 0.16666666666667 0.50000000000000 174.967 > 46 67 Lu 0.16666666666667 0.50000000000000 0.50000000000000 174.967 > 46 68 Lu 0.50000000000000 0.50000000000000 0.50000000000000 174.967 > 46 69 Lu 0.83333333333333 0.50000000000000 0.50000000000000 174.967 > 46 70 Lu 0.16666666666667 0.83333333333333 0.50000000000000 174.967 > 46 71 Lu 0.50000000000000 0.83333333333333 0.50000000000000 174.967 > 46 72 Lu 0.83333333333333 0.83333333333333 0.50000000000000 174.967 > 46 73 O 0.00000000000000 0.16666666666667 0.47204477035958 15.999 > 73 74 O 0.33333333333333 0.16666666666667 0.47204477035958 15.999 > 73 75 O 0.66666666666667 0.16666666666667 0.47204477035958 15.999 > 73 76 O 0.00000000000000 0.50000000000000 0.47204477035958 15.999 > 73 77 O 0.33333333333333 0.50000000000000 0.47204477035958 15.999 > 73 78 O 0.66666666666667 0.50000000000000 0.47204477035958 15.999 > 73 79 O 0.00000000000000 0.83333333333333 0.47204477035958 15.999 > 73 80 O 0.33333333333333 0.83333333333333 0.47204477035958 15.999 > 73 81 O 0.66666666666667 0.83333333333333 0.47204477035958 15.999 > 73 82 O 0.16666666666667 0.16666666666667 0.27795522964042 15.999 > 82 83 O 0.50000000000000 0.16666666666667 0.27795522964042 15.999 > 82 84 O 0.83333333333333 0.16666666666667 0.27795522964042 15.999 > 82 85 O 0.16666666666667 0.50000000000000 0.27795522964042 15.999 > 82 86 O 0.50000000000000 0.50000000000000 0.27795522964042 15.999 > 82 87 O 0.83333333333333 0.50000000000000 0.27795522964042 15.999 > 82 88 O 0.16666666666667 0.83333333333333 0.27795522964042 15.999 > 82 89 O 0.50000000000000 0.83333333333333 0.27795522964042 15.999 > 82 90 O 0.83333333333333 0.83333333333333 0.27795522964042 15.999 > 82 91 O 0.00000000000000 0.00000000000000 0.22204477035958 15.999 > 91 92 O 0.33333333333333 0.00000000000000 0.22204477035958 15.999 > 91 93 O 0.66666666666667 0.00000000000000 0.22204477035958 15.999 > 91 94 O 0.00000000000000 0.33333333333333 0.22204477035958 15.999 > 91 95 O 0.33333333333333 0.33333333333333 0.22204477035958 15.999 > 91 96 O 0.66666666666667 0.33333333333333 0.22204477035958 15.999 > 91 97 O 0.00000000000000 0.66666666666667 0.22204477035958 15.999 > 91 98 O 0.33333333333333 0.66666666666667 0.22204477035958 15.999 > 91 99 O 0.66666666666667 0.66666666666667 0.22204477035958 15.999 > 91 100 O 0.00000000000000 0.16666666666667 0.02795522964042 15.999 > 100 101 O 0.33333333333333 0.16666666666667 0.02795522964042 15.999 > 100 102 O 0.66666666666667 0.16666666666667 0.02795522964042 15.999 > 100 103 O 0.00000000000000 0.50000000000000 0.02795522964042 15.999 > 100 104 O 0.33333333333333 0.50000000000000 0.02795522964042 15.999 > 100 105 O 0.66666666666667 0.50000000000000 0.02795522964042 15.999 > 100 106 O 0.00000000000000 0.83333333333333 0.02795522964042 15.999 > 100 107 O 0.33333333333333 0.83333333333333 0.02795522964042 15.999 > 100 108 O 0.66666666666667 0.83333333333333 0.02795522964042 15.999 > 100 109 O 0.16666666666667 0.00000000000000 0.97204477035958 15.999 > 73 110 O 0.50000000000000 0.00000000000000 0.97204477035958 15.999 > 73 111 O 0.83333333333333 0.00000000000000 0.97204477035958 15.999 > 73 112 O 0.16666666666667 0.33333333333333 0.97204477035958 15.999 > 73 113 O 0.50000000000000 0.33333333333333 0.97204477035958 15.999 > 73 114 O 0.83333333333333 0.33333333333333 0.97204477035958 15.999 > 73 115 O 0.16666666666667 0.66666666666667 0.97204477035958 15.999 > 73 116 O 0.50000000000000 0.66666666666667 0.97204477035958 15.999 > 73 117 O 0.83333333333333 0.66666666666667 0.97204477035958 15.999 > 73 118 O 0.00000000000000 0.00000000000000 0.77795522964042 15.999 > 82 119 O 0.33333333333333 0.00000000000000 0.77795522964042 15.999 > 82 120 O 0.66666666666667 0.00000000000000 0.77795522964042 15.999 > 82 121 O 0.00000000000000 0.33333333333333 0.77795522964042 15.999 > 82 122 O 0.33333333333333 0.33333333333333 0.77795522964042 15.999 > 82 123 O 0.66666666666667 0.33333333333333 0.77795522964042 15.999 > 82 124 O 0.00000000000000 0.66666666666667 0.77795522964042 15.999 > 82 125 O 0.33333333333333 0.66666666666667 0.77795522964042 15.999 > 82 126 O 0.66666666666667 0.66666666666667 0.77795522964042 15.999 > 82 127 O 0.16666666666667 0.16666666666667 0.72204477035958 15.999 > 91 128 O 0.50000000000000 0.16666666666667 0.72204477035958 15.999 > 91 129 O 0.83333333333333 0.16666666666667 0.72204477035958 15.999 > 91 130 O 0.16666666666667 0.50000000000000 0.72204477035958 15.999 > 91 131 O 0.50000000000000 0.50000000000000 0.72204477035958 15.999 > 91 132 O 0.83333333333333 0.50000000000000 0.72204477035958 15.999 > 91 133 O 0.16666666666667 0.83333333333333 0.72204477035958 15.999 > 91 134 O 0.50000000000000 0.83333333333333 0.72204477035958 15.999 > 91 135 O 0.83333333333333 0.83333333333333 0.72204477035958 15.999 > 91 136 O 0.16666666666667 0.00000000000000 0.52795522964042 15.999 > 100 137 O 0.50000000000000 0.00000000000000 0.52795522964042 15.999 > 100 138 O 0.83333333333333 0.00000000000000 0.52795522964042 15.999 > 100 139 O 0.16666666666667 0.33333333333333 0.52795522964042 15.999 > 100 140 O 0.50000000000000 0.33333333333333 0.52795522964042 15.999 > 100 141 O 0.83333333333333 0.33333333333333 0.52795522964042 15.999 > 100 142 O 0.16666666666667 0.66666666666667 0.52795522964042 15.999 > 100 143 O 0.50000000000000 0.66666666666667 0.52795522964042 15.999 > 100 144 O 0.83333333333333 0.66666666666667 0.52795522964042 15.999 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.6786595 0.0000000 0.0000000 0.0000000 3.6786595 0.0000000 0.0000000 0.0000000 3.7370226 -------------------------- Born effective charges -------------------------- 1 Na 0.9610576 0.0000000 0.0000000 0.0000000 0.9610576 0.0000000 0.0000000 0.0000000 1.0775281 2 Na 0.9610576 0.0000000 0.0000000 0.0000000 0.9610576 0.0000000 0.0000000 0.0000000 1.0775281 3 Lu 3.6653261 0.0000000 0.0000000 0.0000000 3.6653261 0.0000000 0.0000000 0.0000000 3.6053384 4 Lu 3.6653261 0.0000000 0.0000000 0.0000000 3.6653261 0.0000000 0.0000000 0.0000000 3.6053384 5 O -3.2193455 0.0000000 0.0000000 0.0000000 -1.4070382 0.0000000 0.0000000 0.0000000 -2.3414332 6 O -3.2193455 0.0000000 0.0000000 0.0000000 -1.4070382 0.0000000 0.0000000 0.0000000 -2.3414332 7 O -1.4070382 0.0000000 0.0000000 0.0000000 -3.2193455 0.0000000 0.0000000 0.0000000 -2.3414332 8 O -1.4070382 0.0000000 0.0000000 0.0000000 -3.2193455 0.0000000 0.0000000 0.0000000 -2.3414332 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) 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 23:17:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:17:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.240640225000000 2.240640225000000 4.946750380000000 b 2.240640225000000 -2.240640225000000 4.946750380000000 c 2.240640225000000 2.240640225000000 -4.946750380000000 Atomic positions (fractional): 1 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 2 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 3 Lu 0.75000000000000 0.25000000000000 0.50000000000000 174.967 4 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 5 O 0.97204477035958 0.47204477035958 0.50000000000000 15.999 6 O 0.77795522964042 0.77795522964042 0.00000000000000 15.999 7 O 0.22204477035958 0.22204477035958 0.00000000000000 15.999 8 O 0.52795522964042 0.02795522964042 0.50000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.443841350000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.443841350000000 0.000000000000000 c 0.000000000000000 0.000000000000000 9.893500760000000 Atomic positions (fractional): 1 Na 0.16666666666667 0.00000000000000 0.25000000000000 22.990 > 1 2 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 1 3 Na 0.83333333333333 0.00000000000000 0.25000000000000 22.990 > 1 4 Na 0.16666666666667 0.33333333333333 0.25000000000000 22.990 > 1 5 Na 0.50000000000000 0.33333333333333 0.25000000000000 22.990 > 1 6 Na 0.83333333333333 0.33333333333333 0.25000000000000 22.990 > 1 7 Na 0.16666666666667 0.66666666666667 0.25000000000000 22.990 > 1 8 Na 0.50000000000000 0.66666666666667 0.25000000000000 22.990 > 1 9 Na 0.83333333333333 0.66666666666667 0.25000000000000 22.990 > 1 10 Na 0.16666666666667 0.16666666666667 0.00000000000000 22.990 > 10 11 Na 0.50000000000000 0.16666666666667 0.00000000000000 22.990 > 10 12 Na 0.83333333333333 0.16666666666667 0.00000000000000 22.990 > 10 13 Na 0.16666666666667 0.50000000000000 0.00000000000000 22.990 > 10 14 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 10 15 Na 0.83333333333333 0.50000000000000 0.00000000000000 22.990 > 10 16 Na 0.16666666666667 0.83333333333333 0.00000000000000 22.990 > 10 17 Na 0.50000000000000 0.83333333333333 0.00000000000000 22.990 > 10 18 Na 0.83333333333333 0.83333333333333 0.00000000000000 22.990 > 10 19 Na 0.00000000000000 0.16666666666667 0.75000000000000 22.990 > 1 20 Na 0.33333333333333 0.16666666666667 0.75000000000000 22.990 > 1 21 Na 0.66666666666667 0.16666666666667 0.75000000000000 22.990 > 1 22 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 1 23 Na 0.33333333333333 0.50000000000000 0.75000000000000 22.990 > 1 24 Na 0.66666666666667 0.50000000000000 0.75000000000000 22.990 > 1 25 Na 0.00000000000000 0.83333333333333 0.75000000000000 22.990 > 1 26 Na 0.33333333333333 0.83333333333333 0.75000000000000 22.990 > 1 27 Na 0.66666666666667 0.83333333333333 0.75000000000000 22.990 > 1 28 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 10 29 Na 0.33333333333333 0.00000000000000 0.50000000000000 22.990 > 10 30 Na 0.66666666666667 0.00000000000000 0.50000000000000 22.990 > 10 31 Na 0.00000000000000 0.33333333333333 0.50000000000000 22.990 > 10 32 Na 0.33333333333333 0.33333333333333 0.50000000000000 22.990 > 10 33 Na 0.66666666666667 0.33333333333333 0.50000000000000 22.990 > 10 34 Na 0.00000000000000 0.66666666666667 0.50000000000000 22.990 > 10 35 Na 0.33333333333333 0.66666666666667 0.50000000000000 22.990 > 10 36 Na 0.66666666666667 0.66666666666667 0.50000000000000 22.990 > 10 37 Lu 0.00000000000000 0.16666666666667 0.25000000000000 174.967 > 37 38 Lu 0.33333333333333 0.16666666666667 0.25000000000000 174.967 > 37 39 Lu 0.66666666666667 0.16666666666667 0.25000000000000 174.967 > 37 40 Lu 0.00000000000000 0.50000000000000 0.25000000000000 174.967 > 37 41 Lu 0.33333333333333 0.50000000000000 0.25000000000000 174.967 > 37 42 Lu 0.66666666666667 0.50000000000000 0.25000000000000 174.967 > 37 43 Lu 0.00000000000000 0.83333333333333 0.25000000000000 174.967 > 37 44 Lu 0.33333333333333 0.83333333333333 0.25000000000000 174.967 > 37 45 Lu 0.66666666666667 0.83333333333333 0.25000000000000 174.967 > 37 46 Lu 0.00000000000000 0.00000000000000 0.00000000000000 174.967 > 46 47 Lu 0.33333333333333 0.00000000000000 0.00000000000000 174.967 > 46 48 Lu 0.66666666666667 0.00000000000000 0.00000000000000 174.967 > 46 49 Lu 0.00000000000000 0.33333333333333 0.00000000000000 174.967 > 46 50 Lu 0.33333333333333 0.33333333333333 0.00000000000000 174.967 > 46 51 Lu 0.66666666666667 0.33333333333333 0.00000000000000 174.967 > 46 52 Lu 0.00000000000000 0.66666666666667 0.00000000000000 174.967 > 46 53 Lu 0.33333333333333 0.66666666666667 0.00000000000000 174.967 > 46 54 Lu 0.66666666666667 0.66666666666667 0.00000000000000 174.967 > 46 55 Lu 0.16666666666667 0.00000000000000 0.75000000000000 174.967 > 37 56 Lu 0.50000000000000 0.00000000000000 0.75000000000000 174.967 > 37 57 Lu 0.83333333333333 0.00000000000000 0.75000000000000 174.967 > 37 58 Lu 0.16666666666667 0.33333333333333 0.75000000000000 174.967 > 37 59 Lu 0.50000000000000 0.33333333333333 0.75000000000000 174.967 > 37 60 Lu 0.83333333333333 0.33333333333333 0.75000000000000 174.967 > 37 61 Lu 0.16666666666667 0.66666666666667 0.75000000000000 174.967 > 37 62 Lu 0.50000000000000 0.66666666666667 0.75000000000000 174.967 > 37 63 Lu 0.83333333333333 0.66666666666667 0.75000000000000 174.967 > 37 64 Lu 0.16666666666667 0.16666666666667 0.50000000000000 174.967 > 46 65 Lu 0.50000000000000 0.16666666666667 0.50000000000000 174.967 > 46 66 Lu 0.83333333333333 0.16666666666667 0.50000000000000 174.967 > 46 67 Lu 0.16666666666667 0.50000000000000 0.50000000000000 174.967 > 46 68 Lu 0.50000000000000 0.50000000000000 0.50000000000000 174.967 > 46 69 Lu 0.83333333333333 0.50000000000000 0.50000000000000 174.967 > 46 70 Lu 0.16666666666667 0.83333333333333 0.50000000000000 174.967 > 46 71 Lu 0.50000000000000 0.83333333333333 0.50000000000000 174.967 > 46 72 Lu 0.83333333333333 0.83333333333333 0.50000000000000 174.967 > 46 73 O 0.00000000000000 0.16666666666667 0.47204477035958 15.999 > 73 74 O 0.33333333333333 0.16666666666667 0.47204477035958 15.999 > 73 75 O 0.66666666666667 0.16666666666667 0.47204477035958 15.999 > 73 76 O 0.00000000000000 0.50000000000000 0.47204477035958 15.999 > 73 77 O 0.33333333333333 0.50000000000000 0.47204477035958 15.999 > 73 78 O 0.66666666666667 0.50000000000000 0.47204477035958 15.999 > 73 79 O 0.00000000000000 0.83333333333333 0.47204477035958 15.999 > 73 80 O 0.33333333333333 0.83333333333333 0.47204477035958 15.999 > 73 81 O 0.66666666666667 0.83333333333333 0.47204477035958 15.999 > 73 82 O 0.16666666666667 0.16666666666667 0.27795522964042 15.999 > 82 83 O 0.50000000000000 0.16666666666667 0.27795522964042 15.999 > 82 84 O 0.83333333333333 0.16666666666667 0.27795522964042 15.999 > 82 85 O 0.16666666666667 0.50000000000000 0.27795522964042 15.999 > 82 86 O 0.50000000000000 0.50000000000000 0.27795522964042 15.999 > 82 87 O 0.83333333333333 0.50000000000000 0.27795522964042 15.999 > 82 88 O 0.16666666666667 0.83333333333333 0.27795522964042 15.999 > 82 89 O 0.50000000000000 0.83333333333333 0.27795522964042 15.999 > 82 90 O 0.83333333333333 0.83333333333333 0.27795522964042 15.999 > 82 91 O 0.00000000000000 0.00000000000000 0.22204477035958 15.999 > 91 92 O 0.33333333333333 0.00000000000000 0.22204477035958 15.999 > 91 93 O 0.66666666666667 0.00000000000000 0.22204477035958 15.999 > 91 94 O 0.00000000000000 0.33333333333333 0.22204477035958 15.999 > 91 95 O 0.33333333333333 0.33333333333333 0.22204477035958 15.999 > 91 96 O 0.66666666666667 0.33333333333333 0.22204477035958 15.999 > 91 97 O 0.00000000000000 0.66666666666667 0.22204477035958 15.999 > 91 98 O 0.33333333333333 0.66666666666667 0.22204477035958 15.999 > 91 99 O 0.66666666666667 0.66666666666667 0.22204477035958 15.999 > 91 100 O 0.00000000000000 0.16666666666667 0.02795522964042 15.999 > 100 101 O 0.33333333333333 0.16666666666667 0.02795522964042 15.999 > 100 102 O 0.66666666666667 0.16666666666667 0.02795522964042 15.999 > 100 103 O 0.00000000000000 0.50000000000000 0.02795522964042 15.999 > 100 104 O 0.33333333333333 0.50000000000000 0.02795522964042 15.999 > 100 105 O 0.66666666666667 0.50000000000000 0.02795522964042 15.999 > 100 106 O 0.00000000000000 0.83333333333333 0.02795522964042 15.999 > 100 107 O 0.33333333333333 0.83333333333333 0.02795522964042 15.999 > 100 108 O 0.66666666666667 0.83333333333333 0.02795522964042 15.999 > 100 109 O 0.16666666666667 0.00000000000000 0.97204477035958 15.999 > 73 110 O 0.50000000000000 0.00000000000000 0.97204477035958 15.999 > 73 111 O 0.83333333333333 0.00000000000000 0.97204477035958 15.999 > 73 112 O 0.16666666666667 0.33333333333333 0.97204477035958 15.999 > 73 113 O 0.50000000000000 0.33333333333333 0.97204477035958 15.999 > 73 114 O 0.83333333333333 0.33333333333333 0.97204477035958 15.999 > 73 115 O 0.16666666666667 0.66666666666667 0.97204477035958 15.999 > 73 116 O 0.50000000000000 0.66666666666667 0.97204477035958 15.999 > 73 117 O 0.83333333333333 0.66666666666667 0.97204477035958 15.999 > 73 118 O 0.00000000000000 0.00000000000000 0.77795522964042 15.999 > 82 119 O 0.33333333333333 0.00000000000000 0.77795522964042 15.999 > 82 120 O 0.66666666666667 0.00000000000000 0.77795522964042 15.999 > 82 121 O 0.00000000000000 0.33333333333333 0.77795522964042 15.999 > 82 122 O 0.33333333333333 0.33333333333333 0.77795522964042 15.999 > 82 123 O 0.66666666666667 0.33333333333333 0.77795522964042 15.999 > 82 124 O 0.00000000000000 0.66666666666667 0.77795522964042 15.999 > 82 125 O 0.33333333333333 0.66666666666667 0.77795522964042 15.999 > 82 126 O 0.66666666666667 0.66666666666667 0.77795522964042 15.999 > 82 127 O 0.16666666666667 0.16666666666667 0.72204477035958 15.999 > 91 128 O 0.50000000000000 0.16666666666667 0.72204477035958 15.999 > 91 129 O 0.83333333333333 0.16666666666667 0.72204477035958 15.999 > 91 130 O 0.16666666666667 0.50000000000000 0.72204477035958 15.999 > 91 131 O 0.50000000000000 0.50000000000000 0.72204477035958 15.999 > 91 132 O 0.83333333333333 0.50000000000000 0.72204477035958 15.999 > 91 133 O 0.16666666666667 0.83333333333333 0.72204477035958 15.999 > 91 134 O 0.50000000000000 0.83333333333333 0.72204477035958 15.999 > 91 135 O 0.83333333333333 0.83333333333333 0.72204477035958 15.999 > 91 136 O 0.16666666666667 0.00000000000000 0.52795522964042 15.999 > 100 137 O 0.50000000000000 0.00000000000000 0.52795522964042 15.999 > 100 138 O 0.83333333333333 0.00000000000000 0.52795522964042 15.999 > 100 139 O 0.16666666666667 0.33333333333333 0.52795522964042 15.999 > 100 140 O 0.50000000000000 0.33333333333333 0.52795522964042 15.999 > 100 141 O 0.83333333333333 0.33333333333333 0.52795522964042 15.999 > 100 142 O 0.16666666666667 0.66666666666667 0.52795522964042 15.999 > 100 143 O 0.50000000000000 0.66666666666667 0.52795522964042 15.999 > 100 144 O 0.83333333333333 0.66666666666667 0.52795522964042 15.999 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.6786595 0.0000000 0.0000000 0.0000000 3.6786595 0.0000000 0.0000000 0.0000000 3.7370226 -------------------------- Born effective charges -------------------------- 1 Na 0.9610576 0.0000000 0.0000000 0.0000000 0.9610576 0.0000000 0.0000000 0.0000000 1.0775281 2 Na 0.9610576 0.0000000 0.0000000 0.0000000 0.9610576 0.0000000 0.0000000 0.0000000 1.0775281 3 Lu 3.6653261 0.0000000 0.0000000 0.0000000 3.6653261 0.0000000 0.0000000 0.0000000 3.6053384 4 Lu 3.6653261 0.0000000 0.0000000 0.0000000 3.6653261 0.0000000 0.0000000 0.0000000 3.6053384 5 O -3.2193455 0.0000000 0.0000000 0.0000000 -1.4070382 0.0000000 0.0000000 0.0000000 -2.3414332 6 O -3.2193455 0.0000000 0.0000000 0.0000000 -1.4070382 0.0000000 0.0000000 0.0000000 -2.3414332 7 O -1.4070382 0.0000000 0.0000000 0.0000000 -3.2193455 0.0000000 0.0000000 0.0000000 -2.3414332 8 O -1.4070382 0.0000000 0.0000000 0.0000000 -3.2193455 0.0000000 0.0000000 0.0000000 -2.3414332 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- 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 ... Generalized regular grid: [ 1 11 110 ] Grid generation matrix: [ 0 11 11 ] [ 11 0 11 ] [ 5 5 0 ] 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: 0.90, Number of G-points: 297, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/126) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.588 ( 0.000 0.000 0.000) 0.000 3.376 ( -0.000 0.000 0.000) 0.000 3.376 ( 0.000 0.000 -0.000) 0.000 3.851 ( 0.000 0.000 0.000) 0.000 6.075 ( -0.000 -0.000 0.000) 0.000 6.578 ( 0.000 0.000 0.000) 0.000 6.578 ( 0.000 0.000 -0.000) 0.000 6.909 ( -0.000 0.000 0.000) 0.000 6.909 ( 0.000 -0.000 0.000) 0.000 9.185 ( 0.000 0.000 0.000) 0.000 9.185 ( 0.000 0.000 -0.000) 0.000 9.515 ( 0.000 0.000 -0.000) 0.000 11.574 ( 0.000 0.000 -0.000) 0.000 11.574 ( 0.000 0.000 0.000) 0.000 12.664 ( 0.000 -0.000 0.000) 0.000 12.664 ( 0.000 0.000 0.000) 0.000 12.890 ( 0.000 0.000 0.000) 0.000 12.890 ( -0.000 0.000 0.000) 0.000 12.982 ( -0.000 0.000 0.000) 0.000 13.062 ( 0.000 0.000 0.000) 0.000 13.354 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/126) ======================= q-point: ( 0.00 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.893 ( 21.890 21.890 0.000) 30.957 0.905 ( 19.909 19.909 0.000) 28.156 1.640 ( 38.453 38.453 0.000) 54.381 2.496 ( -3.682 -3.682 0.000) 5.207 3.497 ( 5.357 5.357 0.000) 7.575 3.579 ( 8.755 8.755 0.000) 12.382 3.871 ( 1.302 1.302 0.000) 1.842 5.996 ( -3.519 -3.519 0.000) 4.977 6.860 ( 13.630 13.630 0.000) 19.276 7.090 ( 8.502 8.502 0.000) 12.024 7.185 ( 12.937 12.937 0.000) 18.296 7.545 ( 0.088 0.088 0.000) 0.125 9.301 ( 5.792 5.792 0.000) 8.192 9.545 ( 1.555 1.555 0.000) 2.199 11.402 ( -7.799 -7.799 0.000) 11.030 11.616 ( 1.482 1.482 0.000) 2.096 12.370 ( -5.927 -5.927 0.000) 8.381 12.413 ( -7.958 -7.958 0.000) 11.255 12.590 ( -3.295 -3.295 0.000) 4.660 12.663 ( -9.741 -9.741 0.000) 13.776 13.077 ( -0.778 -0.778 0.000) 1.100 13.295 ( 10.862 10.862 0.000) 15.361 14.007 ( 23.200 23.200 0.000) 32.810 16.993 ( -3.378 -3.378 0.000) 4.777 ======================= Grid point 2 (3/126) ======================= q-point: ( 0.00 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( 12.171 12.171 0.000) 17.213 1.763 ( 20.631 20.631 0.000) 29.177 2.360 ( -2.359 -2.359 0.000) 3.337 3.030 ( 28.907 28.907 0.000) 40.880 3.768 ( 7.738 7.738 0.000) 10.944 3.955 ( 8.429 8.429 0.000) 11.920 3.991 ( 4.879 4.879 0.000) 6.901 5.809 ( -5.510 -5.510 0.000) 7.792 7.551 ( 13.639 13.639 0.000) 19.288 7.608 ( 3.909 3.909 0.000) 5.529 7.626 ( 22.520 22.520 0.000) 31.849 7.867 ( 19.258 19.258 0.000) 27.235 9.648 ( 3.571 3.571 0.000) 5.050 9.670 ( 12.598 12.598 0.000) 17.816 11.083 ( -6.285 -6.285 0.000) 8.889 11.598 ( -3.866 -3.866 0.000) 5.467 12.106 ( -7.045 -7.045 0.000) 9.964 12.133 ( -16.179 -16.179 0.000) 22.880 12.300 ( 1.666 1.666 0.000) 2.356 12.464 ( -1.814 -1.814 0.000) 2.565 12.963 ( -4.852 -4.852 0.000) 6.862 13.747 ( 10.559 10.559 0.000) 14.933 14.993 ( 24.430 24.430 0.000) 34.549 16.868 ( -1.731 -1.731 0.000) 2.448 ======================= Grid point 3 (4/126) ======================= q-point: ( 0.00 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.921 ( 6.308 6.308 0.000) 8.920 2.258 ( 0.334 0.334 0.000) 0.473 2.608 ( 17.663 17.663 0.000) 24.979 3.908 ( 14.051 14.051 0.000) 19.872 4.120 ( 9.651 9.651 0.000) 13.649 4.201 ( 3.524 3.524 0.000) 4.984 4.246 ( 6.758 6.758 0.000) 9.557 5.571 ( -5.823 -5.823 0.000) 8.235 7.926 ( 12.016 12.016 0.000) 16.993 8.158 ( 15.941 15.941 0.000) 22.545 8.504 ( 18.731 18.731 0.000) 26.490 8.639 ( 17.655 17.655 0.000) 24.968 9.829 ( 5.090 5.090 0.000) 7.198 10.322 ( 18.768 18.768 0.000) 26.542 10.941 ( -0.954 -0.954 0.000) 1.350 11.266 ( -11.548 -11.548 0.000) 16.332 11.385 ( -19.983 -19.983 0.000) 28.260 11.835 ( -6.532 -6.532 0.000) 9.238 12.468 ( 1.302 1.302 0.000) 1.842 12.470 ( 6.567 6.567 0.000) 9.287 12.693 ( -8.095 -8.095 0.000) 11.448 14.069 ( 4.388 4.388 0.000) 6.205 15.937 ( 21.600 21.600 0.000) 30.547 16.916 ( 4.323 4.323 0.000) 6.114 ======================= Grid point 4 (5/126) ======================= q-point: ( 0.00 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.110 ( 3.351 3.351 0.000) 4.739 2.260 ( 0.036 0.036 0.000) 0.051 3.288 ( 15.212 15.212 0.000) 21.513 4.224 ( 2.897 2.897 0.000) 4.097 4.262 ( 0.006 0.006 0.000) 0.009 4.420 ( 0.291 0.291 0.000) 0.412 4.550 ( 11.346 11.346 0.000) 16.045 5.387 ( -2.786 -2.786 0.000) 3.940 8.528 ( 16.279 16.279 0.000) 23.022 8.819 ( 16.196 16.196 0.000) 22.905 9.087 ( 10.441 10.441 0.000) 14.766 9.222 ( 10.295 10.295 0.000) 14.559 9.995 ( 1.156 1.156 0.000) 1.634 10.589 ( -18.050 -18.050 0.000) 25.527 10.804 ( -8.327 -8.327 0.000) 11.776 10.962 ( 1.551 1.551 0.000) 2.193 11.019 ( 12.233 12.233 0.000) 17.300 11.563 ( -6.890 -6.890 0.000) 9.744 12.373 ( -6.078 -6.078 0.000) 8.596 12.510 ( 0.350 0.350 0.000) 0.495 12.824 ( 10.680 10.680 0.000) 15.104 14.070 ( -4.177 -4.177 0.000) 5.907 16.707 ( 15.897 15.897 0.000) 22.482 17.165 ( 6.544 6.544 0.000) 9.255 ======================= Grid point 5 (6/126) ======================= q-point: ( 0.00 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.210 ( 1.654 1.654 0.000) 2.339 2.252 ( -0.522 -0.522 0.000) 0.738 3.836 ( 11.871 11.871 0.000) 16.787 4.246 ( -7.967 -7.967 0.000) 11.267 4.248 ( -0.266 -0.266 0.000) 0.376 4.254 ( -0.361 -0.361 0.000) 0.510 4.997 ( 9.824 9.824 0.000) 13.894 5.283 ( -3.981 -3.981 0.000) 5.630 9.129 ( 12.039 12.039 0.000) 17.026 9.415 ( -1.288 -1.288 0.000) 1.821 9.424 ( 12.824 12.824 0.000) 18.136 9.426 ( 7.340 7.340 0.000) 10.380 9.798 ( -8.319 -8.319 0.000) 11.765 9.967 ( -12.729 -12.729 0.000) 18.002 10.801 ( 6.755 6.755 0.000) 9.552 11.067 ( 3.950 3.950 0.000) 5.586 11.122 ( -6.081 -6.081 0.000) 8.600 11.286 ( -6.499 -6.499 0.000) 9.191 12.335 ( 3.422 3.422 0.000) 4.840 12.474 ( -2.325 -2.325 0.000) 3.288 13.302 ( 12.315 12.315 0.000) 17.416 13.769 ( -10.060 -10.060 0.000) 14.228 17.196 ( 7.911 7.911 0.000) 11.187 17.336 ( 0.902 0.902 0.000) 1.276 ======================= Grid point 11 (7/126) ======================= q-point: (-0.19 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.267 ( -0.000 -24.054 -0.905) 24.071 1.417 ( -0.000 -26.088 -11.923) 28.684 2.210 ( -0.000 -28.392 -14.197) 31.743 2.830 ( -0.000 1.729 -23.518) 23.581 3.515 ( -0.000 -6.711 2.729) 7.245 3.778 ( -0.000 -16.018 2.421) 16.200 3.968 ( -0.000 -9.968 -1.147) 10.034 5.899 ( 0.000 4.511 4.772) 6.567 6.611 ( -0.000 -3.314 2.032) 3.887 7.117 ( -0.000 -6.776 -2.522) 7.230 7.495 ( -0.000 -28.499 7.879) 29.568 7.847 ( -0.000 -22.759 6.276) 23.608 9.105 ( 0.000 2.660 1.902) 3.270 9.633 ( -0.000 -7.306 -4.250) 8.452 11.204 ( 0.000 7.728 10.639) 13.149 11.690 ( -0.000 -5.296 0.358) 5.308 11.975 ( 0.000 14.477 5.382) 15.445 12.086 ( 0.000 20.101 3.887) 20.473 12.546 ( 0.000 0.837 5.308) 5.374 12.901 ( 0.000 2.104 2.961) 3.632 12.927 ( -0.000 2.783 -5.720) 6.362 13.440 ( -0.000 -12.696 3.604) 13.197 14.544 ( -0.000 -30.518 -10.778) 32.365 16.872 ( 0.000 -0.286 8.366) 8.371 ======================= Grid point 12 (8/126) ======================= q-point: (-0.19 -0.01 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( 16.741 -16.741 -9.565) 25.534 1.079 ( 16.231 -16.231 -15.549) 27.725 1.825 ( 30.232 -30.232 -19.745) 47.094 2.911 ( -11.066 11.066 -25.885) 30.249 3.506 ( 4.612 -4.612 -1.143) 6.622 3.538 ( 8.070 -8.070 3.962) 12.081 3.873 ( 1.770 -1.770 -0.102) 2.505 5.942 ( -2.997 2.997 5.473) 6.922 6.815 ( 13.614 -13.614 4.404) 19.751 7.004 ( 9.019 -9.019 10.262) 16.370 7.232 ( 12.653 -12.653 -4.679) 18.495 7.375 ( 8.185 -8.185 8.281) 14.233 9.291 ( 6.410 -6.410 1.113) 9.133 9.482 ( 7.534 -7.534 4.066) 11.404 11.348 ( -9.599 9.599 5.427) 14.620 11.555 ( 0.711 -0.711 4.046) 4.169 12.256 ( -3.461 3.461 9.626) 10.799 12.286 ( -8.684 8.684 6.639) 13.961 12.587 ( -6.958 6.958 6.998) 12.075 12.691 ( -4.767 4.767 -1.909) 7.007 13.095 ( 2.253 -2.253 -2.801) 4.242 13.251 ( 9.772 -9.772 3.205) 14.187 14.209 ( 16.854 -16.854 -17.287) 29.444 16.831 ( 2.649 -2.649 11.656) 12.243 ======================= Grid point 14 (9/126) ======================= q-point: (-0.19 -0.01 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.828 ( 19.717 6.707 4.087) 21.224 1.935 ( 20.900 3.226 -4.624) 21.647 2.473 ( 2.759 -2.629 -12.161) 12.744 3.171 ( 12.005 17.727 -14.811) 26.034 3.718 ( 5.647 6.537 2.568) 9.012 4.098 ( 15.324 -1.559 5.092) 16.223 4.276 ( 19.521 -1.002 -2.915) 19.763 5.766 ( -4.847 -3.376 2.014) 6.240 6.940 ( 1.468 22.971 2.471) 23.150 7.434 ( 7.832 15.166 -1.420) 17.128 8.114 ( 29.681 0.575 8.371) 30.845 8.311 ( 26.668 1.668 -2.345) 26.823 9.325 ( -1.365 24.365 0.922) 24.420 9.781 ( 6.521 1.351 -5.637) 8.724 11.037 ( -2.050 -6.503 8.856) 11.177 11.520 ( -12.629 -5.049 2.192) 13.777 11.659 ( -20.482 -1.058 1.417) 20.558 11.985 ( -0.960 10.145 4.654) 11.202 12.438 ( 1.163 -10.251 4.532) 11.268 12.603 ( -3.840 -10.568 -2.709) 11.566 12.946 ( -6.784 2.131 -6.294) 9.497 13.741 ( 9.801 6.035 5.626) 12.812 15.289 ( 30.233 9.365 -4.895) 32.027 16.838 ( -0.958 -0.644 3.097) 3.306 ======================= Grid point 15 (10/126) ======================= q-point: (-0.19 -0.01 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.138 ( 8.508 -1.778 -5.674) 10.380 2.407 ( 8.360 1.625 5.154) 9.955 2.582 ( 13.217 8.576 -6.730) 17.133 3.706 ( 1.466 18.550 -5.581) 19.427 3.973 ( 2.576 9.347 1.461) 9.805 4.319 ( 11.011 -1.274 5.167) 12.230 4.595 ( 13.657 -3.280 -3.744) 14.536 5.579 ( -4.512 -5.199 -0.754) 6.925 7.500 ( 1.591 28.748 1.861) 28.852 7.980 ( 7.977 21.531 -0.858) 22.978 8.735 ( 25.798 4.134 5.012) 26.604 8.928 ( 21.386 6.247 -3.136) 22.499 9.953 ( 6.384 2.976 -2.451) 7.458 9.995 ( 5.310 35.437 -1.591) 35.868 10.882 ( -5.611 -3.106 9.428) 11.403 11.109 ( -14.820 -6.018 0.141) 15.996 11.171 ( -19.396 -5.775 -3.245) 20.496 12.009 ( 1.952 -13.128 7.077) 15.041 12.343 ( 0.041 3.980 -2.204) 4.549 12.421 ( -1.931 -3.740 6.114) 7.423 12.809 ( -4.728 0.023 -11.463) 12.399 13.998 ( 2.939 4.646 5.336) 7.661 16.064 ( 22.175 13.262 -2.212) 25.933 16.873 ( 1.193 4.408 1.050) 4.686 ======================= Grid point 16 (11/126) ======================= q-point: (-0.19 -0.01 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.199 ( 0.401 0.542 -3.386) 3.452 2.510 ( 7.575 -3.830 -13.113) 15.620 3.098 ( 10.481 13.110 13.086) 21.283 3.891 ( -5.228 4.559 12.661) 14.437 4.182 ( -2.696 10.811 -9.708) 14.778 4.574 ( 6.815 5.375 0.546) 8.697 4.692 ( 4.874 -1.848 -4.957) 7.193 5.406 ( -2.783 -3.851 -1.101) 4.877 8.130 ( -0.476 30.526 -0.473) 30.533 8.580 ( 5.242 22.813 0.308) 23.409 9.253 ( 14.070 4.617 1.576) 14.891 9.319 ( 6.141 4.541 -2.146) 7.934 10.102 ( 3.121 1.057 1.898) 3.803 10.441 ( -17.727 -6.799 -2.033) 19.095 10.711 ( -4.682 -3.099 0.752) 5.664 10.786 ( 3.223 8.265 2.786) 9.299 11.042 ( 4.579 12.984 1.098) 13.811 11.733 ( -0.186 -13.851 -2.556) 14.086 12.213 ( -9.805 -2.272 5.045) 11.259 12.416 ( -3.192 3.792 -1.417) 5.155 12.937 ( 9.206 6.834 -5.361) 12.657 14.009 ( -4.224 -2.250 3.677) 6.036 16.684 ( 10.599 14.225 -0.732) 17.755 17.036 ( -0.905 9.785 0.618) 9.846 ======================= Grid point 17 (12/126) ======================= q-point: (-0.19 -0.01 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.209 ( -2.495 2.669 -2.704) 4.545 2.563 ( 6.366 -5.047 -17.123) 18.953 3.467 ( 1.062 10.097 20.606) 22.971 3.816 ( -3.363 -0.731 19.551) 19.852 4.300 ( -4.559 8.958 -14.575) 17.705 4.539 ( -5.435 -1.110 -11.262) 12.554 4.961 ( 5.340 8.586 3.371) 10.658 5.290 ( -2.362 -3.558 -1.813) 4.640 8.672 ( -5.061 28.155 -2.954) 28.758 8.982 ( -11.884 14.267 -1.776) 18.653 9.293 ( -9.396 9.990 2.426) 13.928 9.519 ( -3.976 3.790 0.404) 5.508 10.041 ( 3.100 -3.551 -1.978) 5.112 10.168 ( 4.762 -11.906 -3.541) 13.303 10.646 ( 8.186 -3.211 9.284) 12.787 10.864 ( 3.757 -4.689 12.790) 14.131 11.401 ( 0.401 5.807 -7.437) 9.444 11.482 ( -1.323 -7.356 -12.476) 14.544 12.098 ( -7.396 9.752 5.896) 13.585 12.394 ( -4.645 2.308 -3.410) 6.207 13.332 ( 11.290 9.220 1.163) 14.623 13.763 ( -7.730 -8.707 1.078) 11.694 17.038 ( -3.169 12.533 1.413) 13.004 17.173 ( -5.213 8.828 -1.283) 10.332 ======================= Grid point 22 (13/126) ======================= q-point: (-0.38 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.955 ( -0.000 -15.152 4.876) 15.917 2.464 ( -0.000 -13.867 -7.586) 15.806 2.769 ( -0.000 5.538 -9.857) 11.307 3.539 ( -0.000 -10.733 -20.051) 22.743 3.682 ( 0.000 -3.820 3.317) 5.059 4.181 ( 0.000 -6.538 13.699) 15.179 4.760 ( -0.000 -17.349 -2.266) 17.496 5.717 ( 0.000 -1.007 2.247) 2.462 6.741 ( -0.000 -3.502 0.763) 3.584 7.402 ( -0.000 -4.204 -1.196) 4.371 8.539 ( -0.000 -28.876 6.849) 29.677 8.859 ( -0.000 -23.750 -2.597) 23.892 8.950 ( 0.000 2.220 1.787) 2.849 9.967 ( -0.000 -2.435 -3.441) 4.215 10.834 ( 0.000 11.284 10.234) 15.234 11.210 ( 0.000 9.712 0.098) 9.712 11.337 ( 0.000 13.298 -2.431) 13.519 11.890 ( -0.000 -4.297 1.800) 4.659 12.518 ( -0.000 -3.442 1.157) 3.631 12.708 ( 0.000 4.087 1.851) 4.487 12.839 ( 0.000 5.917 -3.074) 6.667 13.704 ( 0.000 -4.475 4.176) 6.121 15.879 ( -0.000 -23.061 -5.985) 23.825 16.755 ( 0.000 0.140 3.465) 3.468 ======================= Grid point 23 (14/126) ======================= q-point: (-0.38 -0.02 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.715 ( 7.417 -14.910 2.362) 16.820 2.122 ( -0.128 -16.239 -12.054) 20.224 2.824 ( -1.409 -1.467 -18.754) 18.864 3.449 ( 11.956 -6.338 -9.406) 16.480 3.661 ( 8.356 -7.950 0.397) 11.540 3.968 ( -0.721 -12.240 7.864) 14.566 4.337 ( -0.928 -20.431 -2.859) 20.651 5.687 ( -2.367 1.522 6.228) 6.834 6.862 ( 19.372 -4.586 5.025) 20.532 7.494 ( 16.463 -5.263 -4.700) 17.912 7.921 ( 1.483 -32.491 9.981) 34.021 8.368 ( 3.904 -26.819 -3.493) 27.326 9.296 ( 26.721 0.562 2.034) 26.804 9.942 ( 1.946 -3.246 -9.974) 10.668 10.816 ( -5.385 0.070 11.611) 12.799 11.450 ( -5.572 10.095 5.054) 12.590 11.629 ( -1.267 15.501 0.911) 15.580 11.893 ( 5.250 1.914 4.122) 6.944 12.357 ( -9.704 -2.497 3.403) 10.582 12.606 ( -10.205 2.257 3.432) 11.001 13.065 ( 6.096 5.552 -4.627) 9.455 13.621 ( 4.012 -9.037 4.796) 10.989 15.432 ( 8.013 -26.563 -9.030) 29.178 16.749 ( 0.895 -1.840 5.580) 5.944 ======================= Grid point 24 (15/126) ======================= q-point: (-0.38 -0.02 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.654 ( 11.428 -11.428 1.838) 16.266 1.919 ( 10.403 -10.403 -15.467) 21.346 2.768 ( 1.415 -1.415 -20.245) 20.344 3.647 ( 19.217 -19.217 -17.627) 32.393 3.652 ( 3.695 -3.695 11.617) 12.739 3.762 ( 8.005 -8.005 0.887) 11.356 4.058 ( 6.624 -6.624 -0.071) 9.368 5.682 ( -2.469 2.469 7.710) 8.463 7.230 ( 13.572 -13.572 9.425) 21.384 7.387 ( 19.639 -19.639 9.148) 29.242 7.711 ( 10.024 -10.024 -3.995) 14.729 8.043 ( 19.702 -19.702 -6.190) 28.543 9.738 ( 15.635 -15.635 -2.961) 22.308 9.856 ( 7.546 -7.546 -8.420) 13.594 10.774 ( -7.166 7.166 10.508) 14.599 11.412 ( -0.569 0.569 11.018) 11.048 11.827 ( -8.344 8.344 3.171) 12.219 12.038 ( -9.816 9.816 4.319) 14.538 12.171 ( -1.966 1.966 3.368) 4.367 12.486 ( -2.542 2.542 5.704) 6.742 13.221 ( -1.055 1.055 -7.519) 7.666 13.532 ( 8.714 -8.714 6.783) 14.067 15.228 ( 18.863 -18.863 -10.989) 28.851 16.733 ( 2.396 -2.396 6.474) 7.307 ======================= Grid point 27 (16/126) ======================= q-point: (-0.38 -0.02 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.277 ( 7.260 6.295 5.493) 11.069 2.449 ( 1.663 -8.859 -1.332) 9.112 2.902 ( 3.851 9.426 -7.847) 12.855 3.606 ( 1.008 -3.713 -1.805) 4.250 3.911 ( 3.601 10.063 -11.546) 15.734 4.261 ( 0.924 2.850 14.216) 14.528 4.945 ( 5.513 -5.108 -1.788) 7.726 5.667 ( -0.205 -6.143 -0.654) 6.181 6.997 ( 0.857 19.477 -0.181) 19.497 7.680 ( 2.815 18.402 0.568) 18.625 9.059 ( 17.822 2.360 2.330) 18.128 9.206 ( 3.191 7.255 -1.136) 8.007 9.276 ( 2.989 27.401 -1.118) 27.586 10.056 ( 4.706 -0.154 0.019) 4.708 10.456 ( -17.070 0.845 3.979) 17.548 11.009 ( -7.058 -3.100 -0.522) 7.726 11.179 ( 1.119 -6.641 -0.351) 6.743 12.001 ( 1.379 3.895 1.919) 4.556 12.437 ( -2.585 -11.008 0.357) 11.313 12.514 ( 1.687 -10.091 0.537) 10.245 12.836 ( -2.596 6.883 -4.364) 8.553 13.824 ( 0.542 5.409 3.235) 6.326 16.293 ( 10.924 5.544 -2.745) 12.554 16.759 ( -1.448 2.335 1.979) 3.386 ======================= Grid point 28 (17/126) ======================= q-point: ( 0.62 -0.02 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.219 ( -7.518 -0.115 -5.137) 9.106 2.616 ( 5.406 6.505 15.261) 17.448 3.123 ( 3.706 4.222 -10.291) 11.725 3.487 ( -4.147 -3.679 8.008) 9.740 4.115 ( -3.065 9.884 -10.593) 14.809 4.389 ( -2.353 9.831 8.201) 13.017 4.843 ( -3.548 -4.548 -1.170) 5.886 5.511 ( -0.765 -6.234 -2.561) 6.783 7.481 ( -3.443 29.115 -1.566) 29.360 8.142 ( -1.003 22.871 1.720) 22.958 9.074 ( -21.183 3.998 -2.491) 21.700 9.313 ( -4.629 4.069 1.395) 6.319 10.020 ( -1.322 7.156 0.649) 7.306 10.120 ( 2.729 33.476 0.324) 33.589 10.437 ( 1.744 7.947 -5.378) 9.753 10.910 ( 7.491 -6.778 1.074) 10.159 11.071 ( 8.185 -11.043 5.902) 14.959 11.955 ( -8.312 -5.197 -0.419) 9.812 12.177 ( 1.387 -12.233 -2.625) 12.588 12.361 ( -1.575 -0.507 -2.082) 2.660 13.018 ( 5.428 6.861 -0.350) 8.755 13.877 ( -3.749 2.144 0.368) 4.334 16.500 ( -6.657 9.990 1.971) 12.166 16.819 ( -0.988 6.506 -0.954) 6.650 ======================= Grid point 29 (18/126) ======================= q-point: ( 0.62 -0.02 -0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.111 ( -7.565 4.837 -5.272) 10.412 2.767 ( -4.157 7.060 19.083) 20.767 3.237 ( 4.313 -0.570 -14.842) 15.466 3.353 ( -3.694 -0.695 13.748) 14.253 4.223 ( -6.778 10.770 -8.618) 15.369 4.476 ( -7.710 7.574 -0.557) 10.822 4.705 ( -6.559 3.183 6.281) 9.623 5.428 ( 1.504 -2.939 -4.746) 5.781 8.008 ( -6.280 32.162 -3.616) 32.969 8.475 ( -11.524 15.712 -0.241) 19.486 8.621 ( -27.959 8.545 0.126) 29.236 9.176 ( -15.654 8.362 0.046) 17.748 10.147 ( 5.014 1.697 3.018) 6.094 10.401 ( -0.673 -0.961 -4.578) 4.725 10.957 ( -3.602 27.245 1.548) 27.526 10.995 ( 14.089 -7.443 4.830) 16.650 11.097 ( 14.802 -9.464 3.787) 17.972 11.585 ( -12.966 -6.151 -2.625) 14.589 12.005 ( 1.152 -5.989 -8.213) 10.229 12.366 ( -1.919 2.181 -4.962) 5.750 13.272 ( 5.479 4.706 7.172) 10.178 13.776 ( -5.347 -0.867 -4.925) 7.321 16.495 ( -15.831 14.412 4.574) 21.892 16.928 ( -5.220 8.664 -3.332) 10.650 ======================= Grid point 33 (19/126) ======================= q-point: ( 0.43 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.209 ( 0.000 7.973 -6.230) 10.119 2.665 ( 0.000 -2.798 3.572) 4.537 2.675 ( 0.000 6.636 3.132) 7.338 3.726 ( -0.000 0.432 -1.606) 1.663 3.730 ( 0.000 7.811 21.370) 22.753 4.235 ( -0.000 -1.120 -17.488) 17.523 5.005 ( 0.000 6.278 1.924) 6.566 5.739 ( 0.000 0.614 0.634) 0.882 6.785 ( 0.000 0.672 1.329) 1.489 7.471 ( 0.000 2.459 -1.821) 3.060 8.911 ( -0.000 -1.500 0.038) 1.500 9.035 ( 0.000 17.974 -2.312) 18.122 9.200 ( 0.000 6.490 2.023) 6.798 10.057 ( 0.000 7.366 0.205) 7.369 10.452 ( -0.000 -20.566 -4.126) 20.976 11.041 ( -0.000 -6.710 0.306) 6.717 11.250 ( 0.000 2.332 0.197) 2.340 11.946 ( -0.000 0.966 -0.879) 1.306 12.609 ( 0.000 5.451 -0.581) 5.482 12.632 ( -0.000 -3.115 1.747) 3.571 12.719 ( -0.000 -5.657 1.484) 5.849 13.754 ( -0.000 0.514 -2.854) 2.900 16.236 ( 0.000 11.053 2.997) 11.452 16.737 ( -0.000 -1.506 -2.201) 2.667 ======================= Grid point 34 (20/126) ======================= q-point: (-0.57 -0.03 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.221 ( 0.860 -8.706 -1.318) 8.847 2.569 ( -3.252 6.064 -9.367) 11.623 2.965 ( 10.773 2.446 2.286) 11.281 3.596 ( -6.657 -1.916 1.197) 7.030 3.945 ( 7.009 -0.482 14.692) 16.285 4.216 ( 6.616 -5.041 -14.983) 17.137 4.949 ( -5.106 -4.948 1.367) 7.241 5.645 ( -6.257 -2.166 2.788) 7.184 6.975 ( 19.274 -2.961 2.128) 19.616 7.708 ( 18.300 -0.099 -3.155) 18.570 9.007 ( 2.406 -21.274 2.581) 21.565 9.212 ( 16.834 -1.548 0.612) 16.916 9.299 ( 18.823 -4.019 -1.151) 19.281 10.062 ( -0.622 -4.344 -0.602) 4.429 10.369 ( 1.079 10.226 4.662) 11.291 11.011 ( -3.222 6.912 -0.628) 7.652 11.247 ( -6.108 4.805 -5.369) 9.446 11.969 ( 2.686 -4.315 1.066) 5.193 12.421 ( -10.888 0.952 1.250) 11.001 12.484 ( -9.918 -4.038 2.659) 11.033 12.869 ( 7.763 5.193 0.823) 9.376 13.797 ( 4.901 -2.988 -0.730) 5.786 16.342 ( 5.356 -6.482 -1.875) 8.615 16.733 ( 2.338 -0.861 0.441) 2.530 ======================= Grid point 35 (21/126) ======================= q-point: (-0.57 -0.03 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.043 ( 2.013 -9.263 0.427) 9.489 2.631 ( 5.333 -4.130 -17.038) 18.324 3.181 ( 5.479 2.140 -0.407) 5.896 3.416 ( -4.801 -2.752 1.447) 5.720 4.019 ( 8.686 -6.113 10.789) 15.140 4.282 ( 10.755 -7.526 -8.292) 15.527 4.696 ( -1.777 -10.955 -1.652) 11.221 5.497 ( -3.913 -0.726 5.835) 7.063 7.377 ( 28.909 -6.357 3.624) 29.820 8.083 ( 20.992 -4.562 -3.911) 21.835 8.502 ( 4.421 -32.571 4.832) 33.223 9.030 ( 5.830 -20.222 -1.196) 21.079 10.056 ( 31.903 2.295 -1.786) 32.035 10.128 ( 12.693 0.042 -3.747) 13.234 10.512 ( -1.148 3.528 6.505) 7.489 11.137 ( -4.489 11.432 -2.271) 12.489 11.294 ( -6.788 13.174 -2.823) 15.087 11.760 ( -9.259 -8.501 2.676) 12.851 12.171 ( -9.583 -2.418 5.205) 11.170 12.348 ( -1.719 0.046 4.945) 5.235 13.151 ( 7.003 6.951 -2.901) 10.285 13.768 ( 1.794 -6.833 2.071) 7.362 16.236 ( 10.681 -17.681 -5.965) 21.502 16.778 ( 5.680 -3.573 3.758) 7.691 ======================= Grid point 36 (22/126) ======================= q-point: (-0.57 -0.03 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.966 ( 6.280 -6.280 0.672) 8.906 2.631 ( 8.144 -8.144 -19.044) 22.255 3.265 ( 3.420 -3.420 -18.905) 19.514 3.332 ( -2.976 2.976 20.327) 20.758 4.057 ( 9.304 -9.304 6.120) 14.511 4.323 ( 7.339 -7.339 3.761) 11.040 4.533 ( 9.302 -9.302 -11.249) 17.309 5.456 ( -1.213 1.213 7.552) 7.744 7.812 ( 19.921 -19.921 2.534) 28.286 7.989 ( 19.039 -19.039 9.031) 28.400 8.295 ( 13.349 -13.349 -6.833) 20.077 8.844 ( 15.778 -15.778 0.677) 22.324 10.216 ( -0.997 0.997 -8.646) 8.760 10.400 ( -0.718 0.718 2.305) 2.519 10.710 ( 20.840 -20.840 -5.107) 29.912 11.201 ( -0.659 0.659 5.751) 5.826 11.430 ( -15.461 15.461 -1.683) 21.929 11.450 ( -6.333 6.333 2.679) 9.349 12.033 ( -2.260 2.260 7.205) 7.883 12.326 ( 1.768 -1.768 7.972) 8.355 13.344 ( -0.706 0.706 -8.654) 8.712 13.667 ( 4.710 -4.710 6.898) 9.589 16.150 ( 17.007 -17.007 -7.259) 25.123 16.800 ( 6.669 -6.669 5.091) 10.718 ======================= Grid point 40 (23/126) ======================= q-point: ( 0.43 -0.03 -0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.024 ( -14.852 6.266 -6.451) 17.362 2.381 ( -8.143 -5.355 8.218) 12.748 2.842 ( -1.405 4.302 13.850) 14.571 3.554 ( -4.057 2.965 4.557) 6.783 3.808 ( -6.348 10.560 5.942) 13.680 4.174 ( -7.526 -0.141 -11.577) 13.809 4.724 ( -15.927 -3.067 2.255) 16.376 5.668 ( 0.303 -4.167 -2.171) 4.708 6.948 ( -3.608 19.089 -2.168) 19.547 7.599 ( -4.894 17.457 2.111) 18.253 8.558 ( -29.302 1.992 -6.449) 30.069 8.889 ( -23.307 3.202 2.830) 23.695 9.277 ( 1.118 30.135 -0.997) 30.172 9.986 ( -2.352 1.769 3.740) 4.759 10.770 ( 8.764 -5.261 -9.961) 14.273 11.189 ( 10.709 -2.260 -0.024) 10.945 11.312 ( 14.474 -2.311 2.822) 14.927 11.936 ( -4.059 2.379 -4.345) 6.404 12.427 ( -3.939 -8.063 -2.533) 9.324 12.532 ( 4.314 -10.731 -0.688) 11.586 12.939 ( 6.376 5.411 5.271) 9.885 13.768 ( -5.085 5.083 -5.185) 8.865 15.943 ( -22.437 6.267 5.546) 23.947 16.771 ( -0.312 1.785 -3.090) 3.583 ======================= Grid point 41 (24/126) ======================= q-point: ( 0.43 -0.03 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.903 ( -13.010 10.149 -8.035) 18.353 2.153 ( -11.245 3.906 13.929) 18.323 2.812 ( -3.186 0.626 20.828) 21.080 3.662 ( 0.636 6.505 -10.372) 12.259 3.930 ( -9.505 16.242 9.493) 21.078 3.993 ( -10.969 5.578 -2.896) 12.642 4.324 ( -18.075 0.030 2.801) 18.291 5.628 ( 2.775 -3.221 -4.709) 6.344 7.356 ( -4.710 27.413 -6.049) 28.465 7.871 ( -7.299 18.430 3.984) 20.220 7.983 ( -32.116 5.005 -8.945) 33.712 8.521 ( -24.709 11.388 3.958) 27.494 9.913 ( -6.525 25.358 4.309) 26.536 10.007 ( -2.990 8.697 8.984) 12.857 10.696 ( 0.542 -4.928 -10.423) 11.542 11.374 ( 7.284 -2.667 -5.708) 9.631 11.580 ( 15.671 -3.703 -1.490) 16.171 11.823 ( 5.011 -13.644 -5.823) 15.658 12.206 ( -3.411 -2.726 -4.555) 6.310 12.457 ( 1.734 -3.778 -3.073) 5.169 13.145 ( 5.528 1.442 9.081) 10.729 13.722 ( -8.917 5.686 -7.938) 13.223 15.669 ( -23.561 15.172 7.021) 28.890 16.788 ( -2.927 3.167 -3.945) 5.844 ======================= Grid point 44 (25/126) ======================= q-point: ( 0.24 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.741 ( 0.000 22.027 -6.925) 23.090 1.919 ( 0.000 22.934 7.854) 24.241 2.501 ( 0.000 4.794 12.269) 13.173 2.982 ( 0.000 11.264 16.132) 19.676 3.647 ( 0.000 5.876 -2.471) 6.375 4.118 ( 0.000 16.549 -4.964) 17.277 4.289 ( 0.000 20.550 2.798) 20.740 5.804 ( -0.000 -4.493 -2.512) 5.147 6.677 ( 0.000 3.005 -0.002) 3.005 7.269 ( 0.000 7.856 0.041) 7.856 8.108 ( 0.000 30.387 -7.606) 31.325 8.317 ( 0.000 23.876 -0.576) 23.883 9.042 ( -0.000 -3.468 -1.226) 3.679 9.767 ( 0.000 6.778 5.184) 8.533 11.111 ( -0.000 -1.779 -9.099) 9.271 11.624 ( -0.000 -21.808 -3.327) 22.060 11.671 ( -0.000 -19.049 -1.347) 19.097 11.810 ( 0.000 6.199 -0.881) 6.261 12.532 ( -0.000 -0.401 -3.241) 3.266 12.812 ( -0.000 -5.953 1.445) 6.126 12.860 ( 0.000 -3.666 4.179) 5.559 13.670 ( 0.000 9.399 -4.955) 10.625 15.193 ( 0.000 31.807 5.471) 32.274 16.848 ( -0.000 -1.860 -3.937) 4.354 ======================= Grid point 45 (26/126) ======================= q-point: ( 0.24 -0.04 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.182 ( 0.335 14.305 -3.514) 14.734 2.307 ( 2.068 15.198 -4.568) 16.004 2.547 ( -1.215 5.371 13.119) 14.228 3.339 ( 15.378 5.644 12.461) 20.582 3.808 ( 6.416 2.849 -2.076) 7.321 4.373 ( -3.048 11.054 -7.879) 13.912 4.665 ( -3.101 16.174 3.351) 16.807 5.680 ( -4.367 -3.372 0.509) 5.541 6.969 ( 21.700 1.250 -0.191) 21.737 7.590 ( 15.393 7.217 -0.587) 17.011 8.676 ( 1.574 24.983 -4.908) 25.509 8.835 ( 2.808 23.753 2.412) 24.040 9.288 ( 28.640 -2.134 -0.138) 28.720 9.928 ( 0.977 7.600 1.896) 7.893 10.974 ( -4.922 -11.916 -9.619) 16.086 11.191 ( -2.394 -10.104 0.234) 10.387 11.258 ( -3.208 -18.041 2.697) 18.522 12.024 ( 7.596 2.545 -3.820) 8.875 12.482 ( -9.420 2.823 -2.128) 10.062 12.518 ( -8.605 -4.073 0.490) 9.533 12.802 ( 0.884 -6.924 7.420) 10.187 13.881 ( 6.130 3.797 -4.915) 8.726 15.855 ( 7.103 24.452 3.077) 25.648 16.822 ( 1.026 -0.679 -1.785) 2.168 ======================= Grid point 46 (27/126) ======================= q-point: ( 0.24 -0.04 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.235 ( -4.106 1.466 0.256) 4.367 2.583 ( -2.697 9.273 7.531) 12.246 2.843 ( 11.121 11.184 -6.643) 17.114 3.702 ( 13.470 -1.667 2.143) 13.741 3.977 ( 8.780 -2.258 2.191) 9.327 4.504 ( 0.787 6.425 -6.668) 9.293 4.772 ( -5.123 4.002 4.551) 7.936 5.504 ( -5.814 -2.946 1.858) 6.778 7.513 ( 29.523 -0.904 -0.133) 29.537 8.116 ( 22.298 5.070 -0.208) 22.868 9.164 ( 3.982 14.396 -1.616) 15.024 9.234 ( 3.660 7.046 2.078) 8.207 10.045 ( 22.859 3.947 -1.377) 23.238 10.102 ( 21.187 2.590 0.653) 21.355 10.523 ( -0.405 -20.551 0.284) 20.557 10.881 ( -6.741 -6.487 1.437) 9.465 11.073 ( -7.232 4.635 -5.050) 9.964 12.042 ( -13.174 0.664 -3.053) 13.539 12.247 ( -0.603 -7.240 0.354) 7.273 12.380 ( -2.964 -4.125 -0.369) 5.092 12.816 ( 5.148 5.616 6.917) 10.290 14.000 ( 3.108 -2.492 -3.677) 5.421 16.421 ( 11.194 12.227 1.285) 16.627 16.873 ( 5.788 -1.560 -1.120) 6.099 ======================= Grid point 47 (28/126) ======================= q-point: ( 0.24 -0.04 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.180 ( -0.184 -1.949 -1.938) 2.755 2.664 ( -4.988 7.197 17.501) 19.570 3.244 ( 11.687 3.045 -18.405) 22.014 3.784 ( 3.921 -4.726 -14.072) 15.354 4.092 ( 11.043 -5.702 13.706) 18.502 4.564 ( -0.632 -6.078 5.033) 7.917 4.812 ( 4.857 5.342 -2.163) 7.536 5.356 ( -3.419 -2.457 2.439) 4.865 8.067 ( 30.822 -5.321 1.786) 31.329 8.617 ( 20.798 -2.068 -0.429) 20.905 9.137 ( 5.995 -19.023 0.474) 19.951 9.427 ( 4.875 -4.287 -0.629) 6.522 10.062 ( 0.254 -0.311 -1.766) 1.811 10.304 ( -1.381 0.841 4.800) 5.065 10.768 ( -7.482 11.663 -1.706) 13.961 10.907 ( 12.698 6.180 -2.804) 14.397 11.113 ( 10.702 2.722 -5.361) 12.276 11.702 ( -13.973 -3.614 7.062) 16.068 12.016 ( -1.997 -8.616 -4.698) 10.015 12.329 ( 3.721 -5.177 5.302) 8.292 13.150 ( 8.690 10.976 0.823) 14.024 13.893 ( -3.775 -7.041 -1.870) 8.205 16.772 ( 13.040 -2.587 -1.441) 13.372 16.970 ( 9.911 -4.936 1.060) 11.123 ======================= Grid point 48 (29/126) ======================= q-point: (-0.76 -0.04 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.158 ( 2.195 -2.195 -2.454) 3.956 2.685 ( -5.681 5.681 19.597) 21.180 3.389 ( 7.565 -7.565 -21.192) 23.739 3.773 ( 2.238 -2.238 -19.282) 19.540 4.184 ( 7.376 -7.376 15.068) 18.327 4.424 ( 4.414 -4.414 11.324) 12.930 4.975 ( 3.788 -3.788 -8.020) 9.645 5.272 ( -0.863 0.863 6.102) 6.222 8.536 ( 17.318 -17.318 2.637) 24.633 8.569 ( 16.725 -16.725 4.978) 24.171 9.065 ( 14.426 -14.426 -9.030) 22.310 9.325 ( 10.338 -10.338 3.131) 14.952 10.177 ( -3.704 3.704 0.127) 5.240 10.243 ( -4.849 4.849 3.974) 7.925 10.886 ( -12.359 12.359 -9.910) 20.092 10.966 ( -7.583 7.583 -7.780) 13.249 11.392 ( 2.870 -2.870 6.812) 7.930 11.454 ( 1.795 -1.795 8.573) 8.941 11.923 ( 7.929 -7.929 -6.215) 12.820 12.297 ( 4.638 -4.638 7.746) 10.151 13.490 ( -0.047 0.047 -6.138) 6.139 13.647 ( -0.066 0.066 3.782) 3.783 16.865 ( 12.200 -12.200 -4.078) 17.729 17.035 ( 8.563 -8.563 3.743) 12.675 ======================= Grid point 53 (30/126) ======================= q-point: ( 0.24 -0.04 -0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( -21.197 12.685 0.357) 24.705 1.488 ( -22.308 6.705 10.330) 25.482 2.353 ( -14.471 8.525 10.589) 19.855 2.878 ( -10.938 9.460 23.549) 27.635 3.599 ( -5.626 7.363 -1.955) 9.470 3.789 ( -14.403 1.316 -3.841) 14.964 3.973 ( -9.381 0.915 1.414) 9.531 5.864 ( 4.548 -3.069 -4.105) 6.852 6.912 ( -1.488 25.493 -5.300) 26.080 7.277 ( -8.517 14.137 2.957) 16.767 7.530 ( -25.267 3.344 -9.187) 27.093 7.780 ( -25.093 -3.041 0.081) 25.277 9.338 ( -0.189 18.525 -1.375) 18.577 9.651 ( -7.126 1.778 4.626) 8.680 11.138 ( 8.326 -6.574 -9.106) 13.981 11.607 ( -1.905 -3.838 -3.782) 5.715 12.020 ( 14.353 0.126 -6.180) 15.628 12.139 ( 11.803 5.255 -4.340) 13.629 12.442 ( 2.392 -10.657 -5.361) 12.167 12.662 ( 1.729 -11.734 2.420) 12.105 13.061 ( 4.243 3.564 4.699) 7.265 13.502 ( -13.066 6.119 -4.956) 15.255 14.681 ( -28.199 13.149 9.200) 32.445 16.854 ( 0.254 -1.416 -6.403) 6.563 ======================= Grid point 55 (31/126) ======================= q-point: ( 0.05 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.630 ( 0.000 30.761 0.000) 30.761 0.663 ( 0.000 32.039 0.000) 32.039 1.164 ( 0.000 54.698 0.000) 54.698 2.540 ( -0.000 -4.012 -0.000) 4.012 3.424 ( 0.000 4.518 0.000) 4.518 3.501 ( 0.000 11.581 0.000) 11.581 3.862 ( 0.000 1.575 0.000) 1.575 6.038 ( -0.000 -3.434 -0.000) 3.434 6.592 ( 0.000 1.328 0.000) 1.328 6.960 ( 0.000 4.858 0.000) 4.858 7.090 ( 0.000 17.192 0.000) 17.192 7.662 ( 0.000 10.639 0.000) 10.639 9.169 ( -0.000 -1.565 -0.000) 1.565 9.530 ( 0.000 1.617 0.000) 1.617 11.489 ( -0.000 -7.484 -0.000) 7.484 11.605 ( 0.000 3.045 0.000) 3.045 12.415 ( -0.000 -17.289 -0.000) 17.289 12.455 ( -0.000 -15.269 -0.000) 15.269 12.651 ( -0.000 -1.255 -0.000) 1.255 12.880 ( -0.000 -0.925 -0.000) 0.925 13.011 ( -0.000 -3.075 -0.000) 3.075 13.199 ( 0.000 13.847 0.000) 13.847 13.746 ( 0.000 30.423 0.000) 30.423 17.043 ( -0.000 -2.691 -0.000) 2.691 ======================= Grid point 56 (32/126) ======================= q-point: ( 0.05 -0.05 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.363 ( 6.817 23.545 0.000) 24.512 1.395 ( 14.259 26.069 0.000) 29.714 2.423 ( -3.202 -2.818 0.000) 4.266 2.437 ( 25.551 35.738 0.000) 43.932 3.616 ( 6.524 6.393 -0.000) 9.134 3.837 ( 3.302 15.311 0.000) 15.663 3.952 ( 0.214 8.010 0.000) 8.012 5.904 ( -3.639 -5.429 -0.000) 6.536 6.968 ( 28.756 0.219 -0.000) 28.757 7.244 ( 13.604 8.141 -0.000) 15.854 7.624 ( 6.248 27.338 0.000) 28.042 7.800 ( -10.986 21.000 0.000) 23.700 9.353 ( 17.284 0.247 -0.000) 17.286 9.601 ( 1.312 4.176 0.000) 4.377 11.235 ( -7.462 -7.413 0.000) 10.519 11.648 ( -2.380 0.401 0.000) 2.414 12.111 ( 0.247 -19.127 -0.000) 19.128 12.180 ( 8.493 -10.661 -0.000) 13.631 12.557 ( -5.180 -0.839 0.000) 5.248 12.565 ( -19.579 -2.557 0.000) 19.745 13.003 ( 1.287 -5.562 -0.000) 5.709 13.561 ( 6.940 13.579 0.000) 15.250 14.584 ( 14.747 31.786 0.000) 35.041 16.926 ( -3.467 -3.167 0.000) 4.696 ======================= Grid point 57 (33/126) ======================= q-point: ( 0.05 -0.05 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.828 ( 2.479 13.703 0.000) 13.925 2.175 ( 12.371 17.280 0.000) 21.252 2.360 ( 1.719 4.449 0.000) 4.770 3.469 ( 25.708 12.808 -0.000) 28.721 3.915 ( 9.696 6.388 -0.000) 11.611 4.159 ( 0.945 11.070 0.000) 11.110 4.207 ( -0.788 16.323 0.000) 16.342 5.688 ( -5.473 -6.265 -0.000) 8.319 7.528 ( 26.643 -1.837 -0.000) 26.706 7.782 ( 19.896 10.068 -0.000) 22.298 8.263 ( 4.514 29.492 0.000) 29.836 8.361 ( 9.762 26.926 0.000) 28.641 9.754 ( 2.430 7.030 0.000) 7.438 9.864 ( 25.890 7.068 -0.000) 26.838 11.004 ( -5.187 -1.394 0.000) 5.371 11.439 ( -5.900 -12.253 -0.000) 13.599 11.629 ( -4.736 -25.742 -0.000) 26.174 12.109 ( -19.716 -0.440 0.000) 19.721 12.296 ( 10.448 0.284 -0.000) 10.452 12.482 ( -2.165 2.075 0.000) 2.999 12.820 ( -4.340 -8.865 -0.000) 9.871 13.947 ( 7.094 8.232 0.000) 10.867 15.527 ( 17.944 27.008 0.000) 32.426 16.859 ( 0.991 0.707 -0.000) 1.218 ======================= Grid point 58 (34/126) ======================= q-point: ( 0.05 -0.05 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.065 ( 0.782 7.410 0.000) 7.452 2.276 ( -1.785 1.544 0.000) 2.360 2.966 ( 16.281 16.948 0.000) 23.502 4.011 ( 16.675 -0.544 -0.000) 16.683 4.196 ( 7.418 -0.469 -0.000) 7.433 4.384 ( 3.377 12.163 0.000) 12.623 4.460 ( -3.470 9.991 0.000) 10.576 5.463 ( -4.646 -4.480 0.000) 6.454 8.084 ( 25.892 4.773 -0.000) 26.328 8.422 ( 21.879 10.420 -0.000) 24.234 8.919 ( 6.900 20.128 0.000) 21.277 9.025 ( 8.592 18.328 0.000) 20.242 9.961 ( 1.940 7.708 0.000) 7.948 10.630 ( 26.153 11.960 -0.000) 28.758 10.912 ( -12.378 -24.873 -0.000) 27.782 10.943 ( -2.990 -4.387 -0.000) 5.309 11.001 ( -6.934 -8.188 -0.000) 10.730 11.758 ( -13.160 -2.541 0.000) 13.403 12.458 ( 4.887 -1.933 -0.000) 5.256 12.500 ( -6.213 -10.631 -0.000) 12.313 12.644 ( 6.858 10.230 0.000) 12.316 14.109 ( 0.407 -0.616 -0.000) 0.738 16.362 ( 17.194 19.203 0.000) 25.776 17.008 ( 7.799 3.861 -0.000) 8.702 ======================= Grid point 59 (35/126) ======================= q-point: ( 0.05 -0.05 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.188 ( 0.270 4.021 0.000) 4.030 2.271 ( -1.403 0.924 0.000) 1.680 3.575 ( 13.732 12.973 -0.000) 18.891 4.170 ( 7.275 -6.194 -0.000) 9.555 4.224 ( 2.636 -3.584 -0.000) 4.449 4.422 ( -7.705 -1.895 0.000) 7.934 4.790 ( 9.858 11.549 0.000) 15.185 5.340 ( -2.192 -2.376 -0.000) 3.233 8.699 ( 26.291 1.225 -0.000) 26.320 9.041 ( 21.365 4.911 -0.000) 21.923 9.358 ( 2.705 14.753 0.000) 14.999 9.378 ( 4.363 2.475 -0.000) 5.016 10.025 ( -9.902 3.262 0.000) 10.425 10.224 ( -11.740 -16.699 -0.000) 20.413 10.684 ( 3.348 -2.197 -0.000) 4.005 11.034 ( -0.102 5.582 0.000) 5.583 11.153 ( 4.956 1.668 -0.000) 5.229 11.446 ( -9.453 -5.047 0.000) 10.716 12.264 ( 2.362 -4.558 -0.000) 5.133 12.471 ( 2.426 -4.250 -0.000) 4.893 13.070 ( 10.420 13.263 0.000) 16.867 13.949 ( -7.243 -7.452 -0.000) 10.392 16.969 ( 13.634 9.159 -0.000) 16.424 17.236 ( 8.304 -0.069 -0.000) 8.304 ======================= Grid point 60 (36/126) ======================= q-point: ( 0.05 -0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.249 ( -1.336 0.990 0.000) 1.662 2.249 ( -0.990 1.336 0.000) 1.662 4.037 ( -2.552 -7.340 0.000) 7.771 4.037 ( 7.340 2.552 0.000) 7.771 4.230 ( 1.340 -1.820 0.000) 2.260 4.230 ( 1.820 -1.340 0.000) 2.260 5.167 ( -6.259 -6.943 0.000) 9.348 5.167 ( 6.943 6.259 0.000) 9.348 9.145 ( 5.843 -21.264 -0.000) 22.053 9.145 ( 21.264 -5.843 -0.000) 22.053 9.558 ( -0.082 -6.184 -0.000) 6.185 9.558 ( 6.184 0.082 -0.000) 6.185 9.858 ( -9.799 9.797 0.000) 13.857 9.858 ( -9.797 9.799 0.000) 13.857 10.941 ( -5.412 -8.126 0.000) 9.763 10.941 ( 8.126 5.412 0.000) 9.763 11.200 ( -6.899 -0.770 0.000) 6.942 11.200 ( 0.770 6.899 0.000) 6.942 12.373 ( 0.933 -6.711 0.000) 6.775 12.373 ( 6.711 -0.933 0.000) 6.775 13.556 ( -12.080 -10.561 0.000) 16.046 13.556 ( 10.561 12.080 0.000) 16.046 17.266 ( 1.462 -7.275 -0.000) 7.421 17.266 ( 7.275 -1.462 -0.000) 7.421 ======================= Grid point 67 (37/126) ======================= q-point: (-0.15 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( -0.000 -18.613 -15.826) 24.431 0.898 ( -0.000 -23.394 -19.735) 30.607 1.451 ( -0.000 -41.178 -26.456) 48.945 3.108 ( -0.000 26.528 -25.755) 36.974 3.395 ( -0.000 -4.564 2.877) 5.395 3.513 ( -0.000 -7.766 -2.387) 8.124 3.860 ( -0.000 -2.013 0.257) 2.029 5.977 ( 0.000 2.969 6.135) 6.815 6.552 ( 0.000 -2.254 3.888) 4.494 6.994 ( -0.000 -21.192 12.483) 24.596 7.007 ( -0.000 -3.825 -4.671) 6.037 7.354 ( -0.000 -27.632 10.872) 29.694 9.147 ( 0.000 1.435 2.288) 2.700 9.419 ( -0.000 -14.964 5.296) 15.873 11.415 ( 0.000 11.915 5.079) 12.952 11.605 ( -0.000 -2.919 -0.006) 2.919 12.253 ( 0.000 13.874 10.747) 17.550 12.466 ( 0.000 16.707 7.585) 18.348 12.561 ( 0.000 0.531 6.695) 6.716 12.875 ( 0.000 -4.200 9.220) 10.132 12.971 ( -0.000 1.515 -6.729) 6.898 13.174 ( -0.000 -13.058 0.658) 13.074 14.034 ( -0.000 -17.803 -22.258) 28.501 16.784 ( 0.000 -10.248 14.470) 17.731 ======================= Grid point 70 (38/126) ======================= q-point: (-0.15 -0.05 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.912 ( 12.729 3.618 -7.924) 15.424 2.140 ( 17.977 14.149 10.681) 25.248 2.422 ( 2.528 -1.336 -14.800) 15.074 3.617 ( 9.054 23.857 -11.435) 27.962 3.886 ( 5.301 9.328 3.243) 11.209 4.072 ( 13.249 -0.781 4.952) 14.166 4.266 ( 15.928 0.614 -3.111) 16.241 5.681 ( -5.288 -4.816 0.973) 7.219 7.472 ( 0.927 26.656 4.944) 27.126 7.808 ( 8.591 19.494 -2.314) 21.429 8.157 ( 30.344 4.858 7.804) 31.706 8.432 ( 26.331 10.523 -4.556) 28.719 9.809 ( 6.429 5.110 -5.039) 9.635 9.891 ( 6.435 24.627 -2.852) 25.613 10.905 ( -1.344 -5.180 8.905) 10.389 11.431 ( -12.098 -5.062 0.976) 13.151 11.617 ( -22.680 -3.918 1.358) 23.056 11.984 ( -0.335 -14.097 9.162) 16.816 12.288 ( 3.003 2.137 2.747) 4.597 12.474 ( -2.043 -2.931 -0.254) 3.582 12.943 ( -7.024 -2.256 -9.790) 12.259 13.879 ( 8.564 6.968 6.390) 12.757 15.562 ( 26.124 17.172 -3.515) 31.460 16.844 ( 1.272 1.659 1.642) 2.658 ======================= Grid point 71 (39/126) ======================= q-point: (-0.15 -0.05 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.146 ( 5.081 2.512 -8.179) 9.951 2.385 ( 4.106 -1.703 -6.971) 8.268 2.841 ( 14.463 14.425 7.159) 21.645 3.979 ( -3.205 6.016 11.447) 13.323 4.190 ( 2.187 11.937 -7.729) 14.388 4.364 ( 11.854 6.407 0.537) 13.486 4.549 ( 10.391 -0.941 -4.907) 11.530 5.478 ( -4.398 -4.555 -1.129) 6.431 8.083 ( 5.083 27.578 0.253) 28.043 8.418 ( 10.348 20.938 0.126) 23.356 8.841 ( 23.563 6.273 5.826) 25.070 9.084 ( 16.166 8.872 -3.800) 18.829 9.991 ( 6.008 2.026 -2.904) 6.974 10.609 ( 8.607 18.582 2.659) 20.651 10.877 ( -13.324 -0.736 1.187) 13.397 10.956 ( -5.380 -3.122 0.736) 6.264 11.003 ( -15.269 -10.653 -1.303) 18.663 11.731 ( -0.052 -11.019 2.621) 11.327 12.363 ( -3.215 -2.114 8.474) 9.307 12.452 ( -0.892 4.008 0.878) 4.199 12.821 ( 1.213 1.924 -12.202) 12.412 14.054 ( 0.087 0.636 5.271) 5.310 16.375 ( 18.896 16.842 -1.368) 25.350 17.002 ( 3.820 7.886 0.645) 8.787 ======================= Grid point 72 (40/126) ======================= q-point: (-0.15 -0.05 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.247 ( -0.941 3.841 -7.456) 8.440 2.435 ( 5.757 -3.610 -13.097) 14.754 3.352 ( 9.185 11.611 16.515) 22.179 3.913 ( -5.188 -1.790 19.392) 20.154 4.370 ( -2.089 7.027 -12.089) 14.138 4.606 ( -0.656 -1.457 -9.550) 9.683 4.790 ( 10.641 9.779 -0.006) 14.452 5.342 ( -2.546 -2.785 -0.146) 3.777 8.724 ( 1.111 27.282 -2.282) 27.400 9.025 ( 5.709 20.831 1.428) 21.647 9.340 ( 15.275 3.576 1.388) 15.749 9.407 ( 3.029 3.766 -2.183) 5.303 10.056 ( 2.284 -7.317 -2.901) 8.195 10.235 ( -16.474 -12.043 -1.260) 20.445 10.604 ( -3.694 -2.512 7.034) 8.332 10.799 ( 2.621 -2.226 12.798) 13.252 11.363 ( 4.155 9.494 -10.210) 14.548 11.519 ( -2.228 -7.120 -6.607) 9.965 12.221 ( -5.192 3.438 4.118) 7.465 12.470 ( -2.533 1.141 0.319) 2.797 13.097 ( 11.069 9.054 -2.832) 14.578 13.913 ( -6.706 -6.977 3.346) 10.239 16.973 ( 8.841 13.521 -0.394) 16.160 17.232 ( 0.163 8.363 0.400) 8.375 ======================= Grid point 73 (41/126) ======================= q-point: (-0.15 -0.05 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.276 ( -3.682 3.682 -7.363) 9.018 2.458 ( 5.236 -5.236 -14.843) 16.588 3.635 ( -4.636 4.636 21.786) 22.751 3.770 ( 1.952 -1.952 20.983) 21.164 4.442 ( -4.616 4.616 -14.309) 15.727 4.529 ( -0.378 0.378 -13.155) 13.166 5.108 ( -2.925 2.925 3.252) 5.261 5.211 ( 2.067 -2.067 -1.730) 3.397 9.170 ( -13.435 13.435 -2.734) 19.196 9.192 ( -13.251 13.251 -4.079) 19.178 9.503 ( -5.930 5.930 4.067) 9.321 9.574 ( -1.660 1.660 0.043) 2.348 9.885 ( 10.337 -10.337 -2.732) 14.872 9.905 ( 10.075 -10.075 -4.697) 15.003 10.629 ( -1.080 1.080 17.000) 17.069 10.780 ( 3.938 -3.938 13.993) 15.060 11.406 ( 0.427 -0.427 -15.159) 15.171 11.426 ( 0.482 -0.482 -11.579) 11.599 12.293 ( -6.881 6.881 4.290) 10.635 12.418 ( -0.508 0.508 -1.080) 1.297 13.500 ( -0.989 0.989 3.800) 4.049 13.580 ( 2.551 -2.551 -1.029) 3.752 17.241 ( -5.630 5.630 1.184) 8.050 17.291 ( -3.111 3.111 -1.114) 4.538 ======================= Grid point 79 (42/126) ======================= q-point: (-0.34 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.635 ( -0.000 -15.676 0.257) 15.678 2.127 ( -0.000 -18.942 -11.929) 22.385 2.844 ( -0.000 0.373 -17.187) 17.191 3.311 ( -0.000 -10.908 -16.798) 20.028 3.576 ( -0.000 -6.441 4.412) 7.807 3.981 ( -0.000 -12.486 8.778) 15.263 4.348 ( -0.000 -21.304 -2.805) 21.488 5.713 ( 0.000 0.766 6.810) 6.853 6.649 ( -0.000 -5.324 3.117) 6.169 7.307 ( -0.000 -4.873 -4.378) 6.551 7.909 ( -0.000 -32.357 10.760) 34.100 8.337 ( -0.000 -26.429 -2.506) 26.548 8.998 ( 0.000 2.383 3.269) 4.045 9.922 ( -0.000 -3.361 -9.836) 10.394 10.874 ( 0.000 -1.423 12.843) 12.922 11.548 ( 0.000 19.558 4.825) 20.144 11.642 ( 0.000 15.125 0.835) 15.148 11.786 ( -0.000 -5.538 1.436) 5.721 12.466 ( 0.000 -1.812 2.995) 3.500 12.773 ( 0.000 1.457 6.694) 6.851 12.953 ( -0.000 5.236 -4.601) 6.970 13.575 ( -0.000 -7.928 3.052) 8.495 15.350 ( -0.000 -27.665 -9.769) 29.340 16.742 ( 0.000 -1.579 6.371) 6.564 ======================= Grid point 80 (43/126) ======================= q-point: (-0.34 -0.06 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( 8.354 -10.872 -6.417) 15.138 1.767 ( 4.615 -17.654 -16.151) 24.369 2.721 ( 4.258 -11.357 -21.483) 24.671 3.287 ( 11.228 -7.894 -16.220) 21.248 3.520 ( 7.178 -5.028 6.066) 10.658 3.709 ( -0.129 -12.180 3.715) 12.734 3.996 ( 0.880 -11.343 -0.837) 11.408 5.725 ( -1.618 2.058 10.004) 10.340 6.773 ( 20.942 -3.947 7.785) 22.689 7.261 ( 1.963 -29.241 9.426) 30.785 7.413 ( 15.652 -4.888 -4.030) 16.886 7.831 ( 3.058 -25.587 -4.684) 26.191 9.299 ( 21.980 -0.278 2.556) 22.130 9.771 ( 2.312 -15.077 -6.748) 16.679 10.910 ( -4.359 10.723 11.928) 16.621 11.508 ( -9.377 -1.926 5.769) 11.177 11.922 ( -1.537 12.963 3.310) 13.466 12.028 ( 6.018 7.723 6.162) 11.569 12.343 ( -8.814 1.904 4.454) 10.058 12.609 ( -9.033 -1.798 8.255) 12.369 13.153 ( 6.945 3.059 -3.977) 8.568 13.418 ( 2.470 -10.510 2.046) 10.988 14.932 ( 9.972 -21.150 -14.939) 27.748 16.695 ( 1.322 -3.649 9.011) 9.812 ======================= Grid point 84 (44/126) ======================= q-point: (-0.34 -0.06 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.323 ( -1.631 -2.602 -5.497) 6.297 2.446 ( 9.995 8.897 8.725) 15.974 3.023 ( 5.987 2.853 -14.684) 16.112 3.573 ( -3.947 -0.398 11.128) 11.814 4.135 ( 1.132 11.902 -9.360) 15.184 4.363 ( 4.926 7.248 6.821) 11.105 4.838 ( 4.304 -4.681 -1.810) 6.612 5.533 ( -1.526 -6.363 -0.426) 6.557 7.505 ( 1.058 29.207 0.760) 29.236 8.118 ( 3.398 23.055 -0.583) 23.312 9.125 ( 18.061 3.985 2.327) 18.641 9.277 ( 5.656 3.834 -2.077) 7.142 10.021 ( 1.991 11.547 0.714) 11.739 10.113 ( -0.798 30.197 -0.403) 30.210 10.511 ( -9.439 5.764 1.841) 11.212 10.915 ( -7.095 -6.198 -0.314) 9.427 10.992 ( -2.230 -11.513 0.216) 11.729 11.985 ( 4.889 -7.697 2.370) 9.422 12.228 ( -6.202 -8.507 2.103) 10.736 12.377 ( 0.575 -0.760 0.039) 0.954 12.961 ( -0.344 5.485 -5.951) 8.100 13.915 ( 0.129 2.756 3.853) 4.739 16.457 ( 10.383 10.453 -2.096) 14.882 16.845 ( -1.128 6.440 1.481) 6.704 ======================= Grid point 85 (45/126) ======================= q-point: ( 0.66 -0.06 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.253 ( -5.940 3.737 -8.014) 10.652 2.764 ( 4.606 6.655 13.312) 15.579 3.153 ( 4.000 -0.166 -14.938) 15.465 3.442 ( -5.148 -1.390 17.486) 18.281 4.332 ( -3.874 10.846 -8.805) 14.497 4.592 ( -2.391 9.341 2.770) 10.032 4.787 ( -1.663 -0.435 0.055) 1.719 5.405 ( 0.446 -4.282 -1.926) 4.716 8.109 ( -3.452 31.909 -1.990) 32.157 8.598 ( -2.410 21.539 1.270) 21.711 9.163 ( -20.618 4.720 -2.156) 21.261 9.406 ( -4.271 4.878 1.548) 6.666 10.044 ( 3.461 1.892 -0.058) 3.945 10.409 ( -0.148 -0.380 -5.122) 5.138 10.712 ( 8.321 -11.382 3.718) 14.582 10.824 ( 9.645 -10.358 4.081) 14.730 11.042 ( -1.318 32.769 1.589) 32.834 11.817 ( -7.144 -6.747 -1.938) 10.016 11.980 ( -0.373 -5.795 -2.795) 6.445 12.402 ( -1.628 2.779 -1.996) 3.789 13.152 ( 5.732 6.413 1.576) 8.745 13.869 ( -3.683 -2.968 -0.373) 4.745 16.738 ( -6.500 13.119 1.748) 14.744 16.995 ( -1.638 10.279 -1.261) 10.485 ======================= Grid point 86 (46/126) ======================= q-point: ( 0.66 -0.06 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.232 ( -6.674 6.674 -8.928) 12.992 2.878 ( -2.740 2.740 15.065) 15.555 3.189 ( 2.473 -2.473 -15.828) 16.210 3.369 ( -1.295 1.295 19.861) 19.945 4.422 ( -7.941 7.941 -8.196) 13.903 4.596 ( -5.470 5.470 -5.591) 9.545 4.808 ( -5.483 5.483 8.611) 11.588 5.371 ( 2.797 -2.797 -3.428) 5.234 8.601 ( -18.023 18.023 -3.180) 25.686 8.705 ( -16.133 16.133 -7.996) 24.176 8.883 ( -14.962 14.962 8.210) 22.697 9.356 ( -8.907 8.907 -0.026) 12.596 10.171 ( 0.083 -0.083 1.415) 1.420 10.349 ( 4.108 -4.108 -6.629) 8.814 10.728 ( 15.606 -15.606 4.798) 22.586 10.808 ( 11.431 -11.431 7.260) 17.722 11.497 ( -13.266 13.266 4.447) 19.281 11.519 ( -2.936 2.936 -5.182) 6.641 11.948 ( -0.443 0.443 -8.307) 8.330 12.408 ( -1.794 1.794 -3.445) 4.278 13.328 ( -0.413 0.413 9.743) 9.760 13.751 ( 0.926 -0.926 -6.553) 6.683 16.792 ( -13.870 13.870 3.082) 19.856 17.099 ( -7.331 7.331 -2.592) 10.687 ======================= Grid point 90 (47/126) ======================= q-point: (-0.53 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.203 ( -0.000 -7.462 -5.724) 9.404 2.727 ( -0.000 -1.571 -1.794) 2.385 2.733 ( 0.000 8.475 -3.094) 9.022 3.701 ( -0.000 -2.845 0.759) 2.944 3.845 ( 0.000 3.270 20.946) 21.200 4.146 ( -0.000 -7.327 -19.372) 20.711 5.010 ( -0.000 -5.721 1.523) 5.920 5.719 ( 0.000 -2.836 2.560) 3.820 6.766 ( 0.000 -2.514 2.980) 3.899 7.499 ( -0.000 0.339 -4.443) 4.456 8.891 ( 0.000 -0.468 2.008) 2.062 8.984 ( -0.000 -21.501 2.575) 21.654 9.237 ( -0.000 -4.855 -1.601) 5.112 10.066 ( -0.000 -7.737 -0.739) 7.772 10.364 ( 0.000 14.465 4.644) 15.192 11.043 ( 0.000 6.520 -0.637) 6.551 11.311 ( -0.000 3.128 -5.262) 6.122 11.928 ( -0.000 -2.508 0.773) 2.625 12.588 ( 0.000 -1.174 6.031) 6.145 12.598 ( -0.000 -5.221 0.466) 5.242 12.748 ( 0.000 7.085 -1.329) 7.208 13.733 ( -0.000 -2.324 -0.897) 2.491 16.287 ( -0.000 -6.405 -1.757) 6.642 16.711 ( -0.000 -0.865 0.187) 0.885 ======================= Grid point 91 (48/126) ======================= q-point: (-0.53 -0.07 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.013 ( 1.224 -10.871 -5.950) 12.453 2.583 ( -0.799 -5.296 -11.313) 12.517 3.035 ( 8.130 4.749 -3.569) 10.069 3.531 ( -6.063 -4.536 2.488) 7.970 3.890 ( 3.949 -4.827 14.137) 15.452 4.070 ( 9.336 -8.981 -14.082) 19.135 4.750 ( -2.843 -14.411 -0.327) 14.693 5.582 ( -4.059 -3.752 6.287) 8.371 6.883 ( 18.460 -5.866 3.928) 19.764 7.680 ( 17.004 -2.424 -5.498) 18.034 8.432 ( 2.408 -32.910 5.612) 33.471 8.942 ( 2.850 -22.456 -2.153) 22.738 9.247 ( 33.037 -0.250 1.864) 33.091 10.066 ( 1.906 4.013 -3.685) 5.772 10.593 ( -4.428 8.004 7.181) 11.629 11.196 ( -1.772 8.342 -0.796) 8.565 11.384 ( -2.616 9.931 -4.550) 11.233 11.863 ( -0.615 -4.967 2.684) 5.680 12.379 ( -10.238 -4.733 2.593) 11.573 12.461 ( -7.957 1.144 6.389) 10.268 12.999 ( 7.498 6.813 -1.051) 10.185 13.709 ( 3.448 -5.488 0.371) 6.492 16.070 ( 5.622 -18.839 -6.660) 20.758 16.701 ( 2.139 -2.848 3.826) 5.228 ======================= Grid point 92 (49/126) ======================= q-point: (-0.53 -0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.866 ( 3.602 -7.591 -5.243) 9.904 2.474 ( 6.520 -10.278 -17.237) 21.101 3.190 ( 3.516 -1.901 -13.874) 14.439 3.382 ( -1.816 -0.367 14.615) 14.732 3.876 ( 7.634 -7.776 7.132) 13.023 4.124 ( 12.720 -6.925 -6.057) 15.698 4.403 ( 2.745 -17.706 -6.184) 18.955 5.480 ( -1.217 -0.886 9.963) 10.076 7.239 ( 28.626 -6.954 5.248) 29.923 7.811 ( 5.193 -33.612 7.594) 34.848 7.975 ( 17.798 -6.594 -6.274) 19.990 8.580 ( 9.733 -22.925 -1.579) 24.956 9.995 ( 37.119 -5.589 -3.986) 37.748 10.211 ( 3.450 2.348 -10.003) 10.839 10.531 ( -4.564 -0.876 5.083) 6.888 11.208 ( -2.831 -4.417 9.390) 10.756 11.579 ( -4.850 13.910 -1.107) 14.773 11.747 ( -11.438 8.192 2.133) 14.229 12.113 ( -5.990 -2.425 4.600) 7.932 12.329 ( -3.300 -2.120 9.291) 10.085 13.280 ( 6.483 5.385 -3.961) 9.312 13.607 ( 1.519 -8.799 2.697) 9.327 15.842 ( 12.763 -19.727 -9.917) 25.503 16.681 ( 4.695 -5.524 6.683) 9.860 ======================= Grid point 97 (50/126) ======================= q-point: ( 0.47 -0.07 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.171 ( -12.945 6.916 -11.254) 18.495 2.327 ( -5.259 1.300 12.629) 13.742 2.900 ( -5.532 2.006 18.332) 19.253 3.635 ( 2.131 3.417 -11.149) 11.854 4.073 ( -4.914 14.798 9.031) 18.019 4.206 ( -9.831 4.083 -5.864) 12.153 4.660 ( -13.259 -2.801 2.440) 13.769 5.574 ( 2.473 -4.690 -1.774) 5.591 7.448 ( -4.130 28.733 -3.190) 29.203 8.013 ( -6.505 21.569 2.601) 22.679 8.619 ( -29.500 3.896 -6.202) 30.396 8.989 ( -20.371 6.590 2.736) 21.585 10.011 ( 0.592 19.344 2.742) 19.547 10.047 ( -5.978 21.732 3.712) 22.843 10.680 ( 3.456 -1.729 -9.759) 10.496 11.108 ( 14.476 -6.073 0.517) 15.707 11.235 ( 16.952 -5.874 3.010) 18.192 11.861 ( -5.844 -10.183 -6.794) 13.565 12.281 ( -2.789 -5.594 -5.602) 8.394 12.394 ( 3.816 -1.330 0.008) 4.041 13.026 ( 5.357 3.162 9.175) 11.085 13.865 ( -4.861 3.919 -6.806) 9.236 16.131 ( -20.610 12.025 4.344) 24.254 16.839 ( -1.715 5.149 -2.322) 5.903 ======================= Grid point 98 (51/126) ======================= q-point: ( 0.47 -0.07 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.107 ( -9.946 9.946 -11.950) 18.456 2.275 ( -7.180 7.180 15.698) 18.696 2.856 ( -3.692 3.692 20.428) 21.085 3.710 ( 0.849 -0.849 -17.010) 17.052 4.127 ( -9.999 9.999 -1.039) 14.178 4.299 ( -11.195 11.195 12.105) 19.930 4.363 ( -7.932 7.932 -0.269) 11.221 5.560 ( 3.556 -3.556 -2.692) 5.704 7.863 ( -17.740 17.740 -2.415) 25.204 8.186 ( -18.841 18.841 -10.039) 28.473 8.196 ( -13.644 13.644 2.983) 19.524 8.817 ( -16.750 16.750 3.122) 23.893 10.032 ( -2.236 2.236 8.805) 9.355 10.407 ( -11.378 11.378 2.304) 16.255 10.707 ( -8.417 8.417 -5.416) 13.078 11.262 ( 10.596 -10.596 -0.848) 15.009 11.405 ( 18.196 -18.196 0.867) 25.747 11.583 ( 0.988 -0.988 -9.182) 9.288 12.186 ( -0.101 0.101 -7.779) 7.781 12.433 ( -0.045 0.045 -2.952) 2.953 13.129 ( 2.472 -2.472 12.287) 12.775 13.838 ( -5.210 5.210 -9.228) 11.808 16.028 ( -19.484 19.484 4.707) 27.953 16.877 ( -5.260 5.260 -2.567) 7.869 ======================= Grid point 101 (52/126) ======================= q-point: ( 0.28 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.145 ( 0.000 17.553 -11.485) 20.976 2.331 ( 0.000 17.354 5.067) 18.078 2.558 ( 0.000 1.653 9.204) 9.351 3.168 ( 0.000 7.428 15.963) 17.607 3.738 ( 0.000 2.898 -2.050) 3.550 4.409 ( 0.000 11.255 -8.803) 14.289 4.700 ( 0.000 17.360 3.399) 17.690 5.731 ( -0.000 -2.401 0.345) 2.425 6.725 ( 0.000 1.605 1.557) 2.236 7.422 ( 0.000 6.906 -2.112) 7.222 8.667 ( 0.000 23.962 -5.403) 24.563 8.812 ( 0.000 23.674 2.147) 23.772 8.968 ( -0.000 -3.682 -0.232) 3.690 9.918 ( 0.000 7.656 1.400) 7.783 11.033 ( -0.000 -17.065 -8.754) 19.179 11.215 ( -0.000 -7.003 -0.066) 7.004 11.297 ( -0.000 -17.111 1.751) 17.200 11.922 ( 0.000 4.179 -1.196) 4.346 12.543 ( 0.000 1.911 -1.225) 2.270 12.682 ( -0.000 -6.492 2.963) 7.136 12.780 ( -0.000 -4.210 2.455) 4.874 13.804 ( -0.000 3.657 -4.573) 5.856 15.782 ( 0.000 25.235 3.443) 25.469 16.814 ( -0.000 -1.396 -2.181) 2.590 ======================= Grid point 102 (53/126) ======================= q-point: ( 0.28 -0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.353 ( -6.490 2.408 -3.216) 7.633 2.574 ( 2.916 12.339 -9.887) 16.079 2.702 ( 3.229 8.449 9.293) 12.968 3.425 ( 11.570 3.079 13.658) 18.163 3.824 ( 6.018 -1.398 -0.658) 6.213 4.524 ( -1.905 3.441 -11.529) 12.182 4.879 ( -4.790 4.928 4.644) 8.294 5.631 ( -6.046 -1.928 2.318) 6.757 6.978 ( 21.539 -0.734 1.162) 21.582 7.715 ( 15.835 4.884 -2.112) 16.705 9.099 ( 2.315 14.604 -1.660) 14.879 9.175 ( 2.873 5.914 1.745) 6.803 9.254 ( 31.807 0.419 0.958) 31.824 10.060 ( 0.431 5.210 -0.217) 5.232 10.524 ( -0.050 -24.320 -2.488) 24.447 10.991 ( -3.844 -5.509 0.603) 6.745 11.217 ( -5.988 5.924 -2.639) 8.827 12.039 ( 6.265 -1.476 -1.638) 6.642 12.437 ( -9.948 -3.395 0.182) 10.513 12.518 ( -10.431 -2.096 -0.100) 10.640 12.721 ( 4.350 1.482 5.799) 7.399 13.900 ( 5.876 -1.617 -3.421) 6.989 16.244 ( 6.075 13.169 1.854) 14.621 16.800 ( 1.789 -1.826 -1.743) 3.094 ======================= Grid point 103 (54/126) ======================= q-point: ( 0.28 -0.08 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.224 ( -4.100 -2.125 -5.768) 7.389 2.761 ( -4.197 7.865 14.373) 16.913 3.007 ( 11.105 4.328 -14.761) 18.972 3.652 ( 8.979 -2.645 -1.774) 9.527 3.885 ( 8.489 -6.574 8.156) 13.483 4.540 ( 2.279 -3.336 -6.023) 7.253 4.801 ( -3.144 -0.207 2.638) 4.109 5.444 ( -5.461 -3.467 3.397) 7.306 7.450 ( 29.186 -5.274 1.244) 29.685 8.176 ( 21.683 0.801 -1.360) 21.741 9.034 ( 4.296 -22.261 1.314) 22.710 9.333 ( 4.242 -3.956 -0.620) 5.833 10.047 ( 9.566 -4.279 -1.772) 10.628 10.130 ( 32.122 3.760 -0.966) 32.355 10.311 ( 6.028 1.328 6.452) 8.929 10.951 ( -6.960 11.011 -2.181) 13.207 11.194 ( -8.224 6.835 -5.575) 12.059 11.974 ( -7.272 -8.573 -2.314) 11.478 12.131 ( -11.134 -3.111 1.836) 11.706 12.282 ( -0.714 -4.516 5.409) 7.082 12.982 ( 7.805 9.424 2.121) 12.419 13.911 ( 1.887 -5.938 -2.150) 6.591 16.531 ( 10.337 -1.924 -1.030) 10.565 16.808 ( 5.635 -4.555 0.218) 7.249 ======================= Grid point 104 (55/126) ======================= q-point: (-0.72 -0.08 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.132 ( 0.028 -2.455 -7.568) 7.957 2.795 ( -5.180 5.645 20.454) 21.841 3.204 ( 10.071 -6.430 -20.042) 23.334 3.698 ( 4.878 -4.991 -14.713) 16.284 3.986 ( 11.655 -3.734 14.257) 18.789 4.389 ( -0.291 -10.099 6.718) 12.133 4.858 ( 6.425 -1.257 -7.926) 10.280 5.304 ( -1.940 -2.455 6.984) 7.652 7.938 ( 31.557 -6.970 2.836) 32.441 8.414 ( 8.338 -22.296 3.428) 24.050 8.716 ( 18.086 -15.534 -6.280) 24.655 9.153 ( 6.943 -18.702 2.088) 20.058 10.181 ( 1.302 8.902 -0.432) 9.007 10.340 ( -3.421 1.791 1.511) 4.146 10.976 ( 28.778 -0.257 -0.322) 28.781 11.085 ( -8.155 16.401 -3.333) 18.618 11.195 ( -3.568 6.157 -5.577) 9.041 11.548 ( -10.547 -11.530 2.120) 15.769 11.900 ( -5.254 -2.448 0.437) 5.813 12.217 ( 2.933 -5.549 9.587) 11.459 13.357 ( 9.099 8.907 -1.730) 12.850 13.731 ( -4.102 -8.683 0.051) 9.603 16.600 ( 12.991 -12.735 -5.608) 19.037 16.845 ( 9.272 -7.666 4.791) 12.950 ======================= Grid point 110 (56/126) ======================= q-point: ( 0.28 -0.08 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.659 ( -11.531 11.531 9.567) 18.907 1.754 ( -18.754 18.754 -4.310) 26.871 2.412 ( 0.384 -0.384 11.025) 11.039 3.268 ( -23.530 23.530 18.489) 38.067 3.769 ( -7.864 7.864 0.030) 11.122 3.848 ( -5.917 5.917 -7.771) 11.420 4.038 ( -6.558 6.558 1.908) 9.469 5.784 ( 4.677 -4.677 -2.746) 7.162 7.427 ( -10.997 10.997 -9.193) 18.066 7.551 ( -21.019 21.019 -6.572) 30.443 7.652 ( -8.820 8.820 2.322) 12.687 7.925 ( -20.190 20.190 4.981) 28.984 9.689 ( -13.310 13.310 1.813) 18.910 9.708 ( -4.503 4.503 5.624) 8.495 10.986 ( 6.673 -6.673 -8.875) 12.955 11.566 ( 2.190 -2.190 -3.837) 4.931 11.965 ( 6.771 -6.771 -9.884) 13.761 12.109 ( 14.405 -14.405 -2.457) 20.519 12.247 ( -0.742 0.742 -3.986) 4.122 12.515 ( 3.261 -3.261 2.180) 5.101 13.057 ( 3.573 -3.573 7.794) 9.288 13.677 ( -10.322 10.322 -6.337) 15.914 15.054 ( -22.788 22.788 5.962) 32.774 16.833 ( 0.331 -0.331 -3.422) 3.454 ======================= Grid point 112 (57/126) ======================= q-point: ( 0.09 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( 0.000 29.165 0.000) 29.165 1.287 ( 0.000 29.193 0.000) 29.193 2.152 ( 0.000 40.740 0.000) 40.740 2.461 ( -0.000 -3.055 -0.000) 3.055 3.542 ( 0.000 6.617 0.000) 6.617 3.807 ( 0.000 17.557 0.000) 17.557 3.953 ( 0.000 8.707 0.000) 8.707 5.946 ( -0.000 -5.429 -0.000) 5.429 6.628 ( 0.000 2.144 0.000) 2.144 7.096 ( 0.000 8.142 0.000) 8.142 7.564 ( 0.000 28.285 0.000) 28.285 7.953 ( 0.000 17.310 0.000) 17.310 9.123 ( -0.000 -2.934 -0.000) 2.934 9.588 ( 0.000 4.351 0.000) 4.351 11.321 ( -0.000 -7.858 -0.000) 7.858 11.694 ( 0.000 5.536 0.000) 5.536 12.058 ( -0.000 -18.002 -0.000) 18.002 12.108 ( -0.000 -18.910 -0.000) 18.910 12.616 ( -0.000 -2.119 -0.000) 2.119 12.853 ( -0.000 -1.747 -0.000) 1.747 12.917 ( -0.000 -5.894 -0.000) 5.894 13.487 ( 0.000 13.641 0.000) 13.641 14.430 ( 0.000 35.391 0.000) 35.391 16.971 ( -0.000 -4.128 -0.000) 4.128 ======================= Grid point 113 (58/126) ======================= q-point: ( 0.09 -0.09 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.820 ( -1.027 20.915 0.000) 20.940 1.913 ( 10.423 24.358 0.000) 26.494 2.399 ( -2.891 0.634 0.000) 2.960 2.976 ( 20.238 16.848 -0.000) 26.333 3.744 ( 6.608 5.764 -0.000) 8.769 4.163 ( -0.977 16.136 0.000) 16.166 4.235 ( -1.437 19.119 0.000) 19.173 5.784 ( -3.824 -6.101 -0.000) 7.200 6.964 ( 25.248 -0.021 -0.000) 25.248 7.422 ( 13.833 9.081 -0.000) 16.547 8.224 ( 4.167 30.400 0.000) 30.684 8.269 ( -3.749 23.863 0.000) 24.156 9.334 ( 23.656 -1.823 -0.000) 23.726 9.723 ( 0.836 7.942 0.000) 7.985 11.132 ( -6.353 -2.434 0.000) 6.803 11.545 ( -5.811 -12.077 -0.000) 13.403 11.672 ( -0.730 -24.135 -0.000) 24.146 12.043 ( 13.837 -1.315 -0.000) 13.899 12.519 ( -18.514 -2.087 0.000) 18.631 12.540 ( -2.851 -0.624 0.000) 2.918 12.867 ( -0.099 -7.588 -0.000) 7.589 13.804 ( 6.448 9.655 0.000) 11.610 15.239 ( 9.948 31.570 0.000) 33.100 16.870 ( -1.463 -2.165 -0.000) 2.612 ======================= Grid point 114 (59/126) ======================= q-point: ( 0.09 -0.09 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.090 ( -3.396 11.710 0.000) 12.192 2.331 ( -3.332 3.309 0.000) 4.696 2.648 ( 14.222 18.216 0.000) 23.110 3.606 ( 21.957 2.642 -0.000) 22.115 4.007 ( 9.820 2.143 -0.000) 10.051 4.390 ( -2.805 11.445 0.000) 11.784 4.539 ( -4.157 13.364 0.000) 13.995 5.567 ( -5.375 -5.268 0.000) 7.526 7.520 ( 28.867 0.384 -0.000) 28.869 7.972 ( 21.409 8.588 -0.000) 23.067 8.800 ( 4.655 23.146 0.000) 23.609 8.882 ( 5.502 22.814 0.000) 23.468 9.927 ( 1.278 9.391 0.000) 9.477 9.978 ( 36.139 4.683 -0.000) 36.442 11.015 ( -4.862 0.906 0.000) 4.946 11.081 ( -4.772 -28.040 -0.000) 28.443 11.138 ( -5.662 -14.349 -0.000) 15.426 12.099 ( -19.471 -0.538 0.000) 19.479 12.299 ( 10.562 -1.247 -0.000) 10.636 12.559 ( 1.669 6.417 0.000) 6.630 12.616 ( -4.994 -11.057 -0.000) 12.132 14.055 ( 4.719 2.169 -0.000) 5.193 16.042 ( 13.749 22.653 0.000) 26.499 16.883 ( 4.062 1.174 -0.000) 4.228 ======================= Grid point 115 (60/126) ======================= q-point: ( 0.09 -0.09 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.208 ( -2.436 6.405 0.000) 6.852 2.315 ( -3.071 2.117 0.000) 3.730 3.284 ( 14.733 14.337 -0.000) 20.557 3.951 ( 14.218 -5.147 -0.000) 15.121 4.139 ( 5.865 -5.120 -0.000) 7.785 4.564 ( -6.430 0.058 0.000) 6.430 4.632 ( 4.877 11.656 0.000) 12.635 5.392 ( -3.337 -2.757 0.000) 4.328 8.125 ( 29.755 -1.010 -0.000) 29.773 8.584 ( 23.264 5.305 -0.000) 23.861 9.282 ( 4.482 14.940 0.000) 15.598 9.283 ( 4.613 4.235 -0.000) 6.262 10.125 ( -0.128 7.610 0.000) 7.611 10.418 ( -7.082 -22.650 -0.000) 23.732 10.715 ( -6.132 -6.876 -0.000) 9.213 10.822 ( 28.341 7.210 -0.000) 29.244 11.059 ( -2.284 5.716 0.000) 6.155 11.704 ( -16.199 -3.253 0.000) 16.523 12.280 ( -3.861 -10.493 -0.000) 11.181 12.384 ( 6.012 -5.406 -0.000) 8.085 12.880 ( 8.294 12.691 0.000) 15.161 14.049 ( -2.364 -5.050 -0.000) 5.576 16.677 ( 14.467 11.007 -0.000) 18.178 17.042 ( 9.591 -1.023 -0.000) 9.646 ======================= Grid point 116 (61/126) ======================= q-point: ( 0.09 -0.09 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.266 ( -1.587 3.532 0.000) 3.872 2.295 ( -2.532 1.447 0.000) 2.917 3.800 ( 12.328 8.111 -0.000) 14.757 4.010 ( 7.154 -9.145 -0.000) 11.611 4.133 ( 5.993 -4.293 -0.000) 7.372 4.328 ( -7.744 -7.083 0.000) 10.495 4.998 ( 8.763 8.595 -0.000) 12.275 5.268 ( -3.489 -5.110 -0.000) 6.187 8.640 ( 27.612 -5.568 -0.000) 28.167 8.960 ( 12.760 -14.290 -0.000) 19.158 9.323 ( 11.877 -4.798 -0.000) 12.809 9.522 ( 3.495 -4.519 -0.000) 5.713 10.023 ( -5.644 1.437 0.000) 5.824 10.131 ( -11.801 5.106 0.000) 12.858 10.758 ( 5.761 9.950 0.000) 11.498 11.120 ( -7.165 -3.872 0.000) 8.144 11.178 ( 0.208 7.911 0.000) 7.914 11.358 ( -6.959 -3.547 0.000) 7.811 12.183 ( 9.403 -3.635 -0.000) 10.081 12.335 ( 3.545 -9.248 -0.000) 9.904 13.343 ( 10.269 13.084 0.000) 16.633 13.778 ( -9.247 -9.182 0.000) 13.032 17.056 ( 12.518 -0.813 -0.000) 12.544 17.157 ( 8.771 -7.506 -0.000) 11.544 ======================= Grid point 123 (62/126) ======================= q-point: (-0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.609 ( -0.000 -0.000 -29.454) 29.454 0.609 ( -0.000 -0.000 -29.454) 29.454 0.884 ( -0.000 -0.000 -43.382) 43.382 3.346 ( 0.000 0.000 2.925) 2.925 3.346 ( 0.000 0.000 2.925) 2.925 3.845 ( 0.000 0.000 0.633) 0.633 3.855 ( 0.000 0.000 2.985) 2.985 6.010 ( 0.000 0.000 6.565) 6.565 6.528 ( 0.000 0.000 4.633) 4.633 6.528 ( 0.000 0.000 4.633) 4.633 6.968 ( -0.000 -0.000 -5.520) 5.520 6.968 ( -0.000 -0.000 -5.520) 5.520 9.162 ( 0.000 0.000 2.412) 2.412 9.162 ( 0.000 0.000 2.412) 2.412 11.575 ( -0.000 -0.000 -0.131) 0.131 11.575 ( -0.000 -0.000 -0.131) 0.131 12.533 ( 0.000 0.000 31.316) 31.316 12.566 ( 0.000 0.000 7.173) 7.173 12.566 ( 0.000 0.000 7.173) 7.173 12.870 ( 0.000 0.000 10.807) 10.807 12.986 ( -0.000 -0.000 -7.075) 7.075 12.986 ( -0.000 -0.000 -7.075) 7.075 13.856 ( -0.000 -0.000 -28.988) 28.988 16.551 ( 0.000 0.000 3.630) 3.630 ======================= Grid point 126 (63/126) ======================= q-point: (-0.10 -0.10 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.018 ( 6.535 6.535 -9.228) 13.060 2.333 ( 2.573 2.573 2.651) 4.502 2.535 ( 14.169 14.169 -4.091) 20.451 4.013 ( 1.962 1.962 12.758) 13.056 4.045 ( 13.177 13.177 -11.208) 21.746 4.130 ( 9.752 9.752 -0.981) 13.826 4.334 ( 7.391 7.391 -3.180) 10.925 5.578 ( -5.185 -5.185 -0.317) 7.340 7.907 ( 13.992 13.992 1.746) 19.865 8.163 ( 15.071 15.071 -0.653) 21.324 8.381 ( 18.662 18.662 8.874) 27.844 8.727 ( 17.534 17.534 -5.405) 25.379 9.885 ( 4.333 4.333 -5.316) 8.113 10.349 ( 17.738 17.738 -2.531) 25.213 10.857 ( 0.652 0.652 7.340) 7.397 11.267 ( -11.667 -11.667 -0.047) 16.500 11.391 ( -19.536 -19.536 -0.547) 27.633 11.759 ( -4.178 -4.178 7.046) 9.195 12.346 ( 2.523 2.523 8.072) 8.825 12.464 ( 0.435 0.435 0.530) 0.812 12.869 ( -4.286 -4.286 -12.643) 14.021 14.003 ( 4.734 4.734 6.298) 9.192 15.959 ( 21.067 21.067 -2.197) 29.874 16.909 ( 4.522 4.522 0.814) 6.447 ======================= Grid point 127 (64/126) ======================= q-point: (-0.10 -0.10 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.220 ( 3.701 3.701 -10.467) 11.703 2.367 ( 0.501 0.501 -8.728) 8.757 3.124 ( 12.935 12.935 12.110) 21.938 3.996 ( -2.503 -2.503 18.117) 18.459 4.364 ( 3.700 3.700 -10.828) 12.026 4.558 ( 11.277 11.277 -0.711) 15.964 4.571 ( 3.127 3.127 -6.980) 8.263 5.399 ( -3.271 -3.271 -0.921) 4.717 8.557 ( 16.893 16.893 -2.812) 24.055 8.802 ( 15.841 15.841 1.529) 22.455 9.014 ( 12.452 12.452 5.880) 18.566 9.271 ( 9.082 9.082 -3.403) 13.286 10.029 ( 1.411 1.411 -3.213) 3.782 10.604 ( -17.863 -17.863 -1.156) 25.289 10.754 ( 1.696 1.696 11.046) 11.304 10.766 ( -10.599 -10.599 3.300) 15.348 11.197 ( 12.640 12.640 -8.948) 19.991 11.581 ( -4.486 -4.486 -1.270) 6.470 12.312 ( -3.474 -3.474 5.845) 7.635 12.492 ( 0.333 0.333 1.600) 1.667 12.910 ( 6.947 6.947 -7.934) 12.628 14.022 ( -3.689 -3.689 4.597) 6.953 16.715 ( 15.697 15.697 -0.828) 22.214 17.159 ( 6.548 6.548 0.572) 9.278 ======================= Grid point 128 (65/126) ======================= q-point: (-0.10 -0.10 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.330 ( 1.820 1.820 -11.414) 11.701 2.373 ( -0.343 -0.343 -11.045) 11.055 3.561 ( 8.617 8.617 19.464) 22.965 3.836 ( -5.241 -5.241 21.584) 22.821 4.462 ( 2.166 2.166 -13.088) 13.442 4.566 ( -2.434 -2.434 -12.565) 13.028 4.996 ( 9.513 9.513 0.123) 13.454 5.275 ( -4.134 -4.134 0.697) 5.887 9.167 ( 11.865 11.865 -3.616) 17.165 9.400 ( 12.815 12.815 2.359) 18.276 9.417 ( 5.826 5.826 0.076) 8.239 9.450 ( 1.554 1.554 -2.148) 3.073 9.851 ( -8.425 -8.425 -5.161) 12.985 9.974 ( -12.939 -12.939 -0.889) 18.321 10.625 ( 2.665 2.665 13.443) 13.962 10.747 ( -1.879 -1.879 15.849) 16.070 11.429 ( -0.496 -0.496 -14.648) 14.665 11.431 ( -2.184 -2.184 -10.315) 10.767 12.311 ( 3.766 3.766 2.413) 5.847 12.457 ( -2.333 -2.333 1.489) 3.619 13.304 ( 11.202 11.202 -0.447) 15.849 13.741 ( -9.534 -9.534 2.638) 13.739 17.198 ( 7.786 7.786 -0.221) 11.013 17.333 ( 1.017 1.017 0.287) 1.467 ======================= Grid point 134 (66/126) ======================= q-point: (-0.29 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( -0.000 -10.970 -9.896) 14.774 1.720 ( -0.000 -20.387 -16.916) 26.491 2.648 ( -0.000 -21.977 -25.319) 33.527 3.202 ( -0.000 2.377 -12.402) 12.628 3.435 ( -0.000 -7.055 5.092) 8.701 3.716 ( -0.000 -12.169 3.849) 12.764 3.991 ( -0.000 -12.228 -1.087) 12.276 5.743 ( 0.000 1.893 10.952) 11.114 6.537 ( 0.000 -5.427 5.178) 7.501 7.214 ( -0.000 -4.166 -7.122) 8.251 7.263 ( -0.000 -30.403 12.838) 33.002 7.814 ( -0.000 -24.851 -2.585) 24.985 9.043 ( 0.000 1.964 4.320) 4.745 9.748 ( -0.000 -15.333 -6.654) 16.715 10.948 ( 0.000 10.740 13.103) 16.942 11.680 ( -0.000 -4.659 0.636) 4.703 11.875 ( 0.000 10.755 5.327) 12.002 11.962 ( 0.000 17.097 6.976) 18.465 12.439 ( 0.000 -0.934 4.945) 5.032 12.741 ( 0.000 -4.655 12.999) 13.808 13.047 ( -0.000 3.905 -5.760) 6.959 13.396 ( -0.000 -9.439 0.042) 9.439 14.830 ( -0.000 -21.795 -16.538) 27.360 16.681 ( 0.000 -4.792 10.133) 11.209 ======================= Grid point 135 (67/126) ======================= q-point: (-0.29 -0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.284 ( 5.691 -5.691 -17.460) 19.225 1.458 ( 11.288 -11.288 -20.451) 25.943 2.341 ( 21.467 -21.467 -28.736) 41.802 3.236 ( -1.792 1.792 -6.490) 6.967 3.424 ( 6.610 -6.610 7.203) 11.801 3.558 ( -0.262 0.262 -3.655) 3.674 3.868 ( 2.565 -2.565 0.733) 3.701 5.763 ( -1.548 1.548 12.574) 12.763 6.692 ( 13.251 -13.251 7.388) 20.144 6.735 ( 11.137 -11.137 13.028) 20.440 7.352 ( 8.378 -8.378 -4.161) 12.558 7.370 ( 12.053 -12.053 -8.647) 19.113 9.252 ( 8.133 -8.133 2.821) 11.842 9.413 ( 12.727 -12.727 3.161) 18.275 11.192 ( -12.452 12.452 9.200) 19.868 11.490 ( -3.097 3.097 2.467) 5.027 12.056 ( 2.285 -2.285 8.911) 9.479 12.167 ( -8.685 8.685 5.665) 13.526 12.428 ( -3.005 3.005 7.886) 8.958 12.579 ( -1.062 1.062 12.099) 12.192 13.181 ( 2.328 -2.328 -4.961) 5.954 13.228 ( 5.267 -5.267 -1.399) 7.579 14.611 ( 10.272 -10.272 -21.147) 25.655 16.604 ( 4.739 -4.739 10.894) 12.790 ======================= Grid point 139 (68/126) ======================= q-point: (-0.29 -0.11 0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.334 ( -1.594 3.562 -6.164) 7.295 2.608 ( 9.643 6.079 3.454) 11.911 3.062 ( 5.058 2.092 -13.182) 14.274 3.555 ( -5.675 -1.773 18.588) 19.516 4.376 ( -0.452 11.172 -6.327) 12.847 4.545 ( 6.531 10.347 1.075) 12.283 4.771 ( 3.650 -1.724 -2.252) 4.622 5.423 ( -2.250 -4.491 -0.177) 5.027 8.134 ( 1.141 31.906 0.365) 31.928 8.578 ( 4.286 21.924 -0.408) 22.342 9.213 ( 18.365 4.542 2.418) 19.072 9.366 ( 4.551 4.697 -2.290) 6.930 10.063 ( -2.472 2.234 1.683) 3.733 10.475 ( -8.066 0.139 0.123) 8.068 10.669 ( -0.399 -12.685 1.275) 12.755 10.771 ( -8.257 -8.519 -1.297) 11.934 11.029 ( 2.779 30.682 0.055) 30.808 11.791 ( 5.968 -8.686 -2.822) 10.910 12.095 ( -7.167 -3.941 6.529) 10.466 12.424 ( -0.354 2.920 0.411) 2.970 13.067 ( 2.043 5.229 -6.358) 8.482 13.921 ( -1.295 -2.238 4.296) 5.014 16.706 ( 9.210 13.647 -1.375) 16.522 17.019 ( -0.244 10.159 1.054) 10.216 ======================= Grid point 140 (69/126) ======================= q-point: ( 0.71 -0.11 -0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.363 ( -5.801 6.683 -10.894) 14.035 2.839 ( 6.240 -0.027 0.236) 6.245 3.167 ( 0.508 2.497 -1.743) 3.087 3.407 ( -3.046 -2.262 19.705) 20.067 4.531 ( -3.204 8.365 -7.613) 11.756 4.704 ( -4.156 1.739 -4.718) 6.523 4.874 ( -0.108 8.505 4.800) 9.766 5.325 ( 1.093 -3.953 -1.419) 4.340 8.742 ( -3.480 29.672 -3.281) 30.055 9.003 ( -5.953 18.087 0.280) 19.043 9.262 ( -18.697 5.103 -0.321) 19.384 9.499 ( -2.965 4.019 1.592) 5.242 10.097 ( 5.199 1.794 -2.920) 6.227 10.270 ( 3.857 -11.893 -6.435) 14.062 10.447 ( 8.269 -13.331 9.304) 18.239 10.652 ( 4.312 -6.412 7.262) 10.603 11.502 ( 0.042 10.876 -2.679) 11.201 11.705 ( -3.168 -4.093 -6.228) 8.098 12.011 ( -4.845 9.211 0.662) 10.428 12.439 ( -1.245 0.499 -1.128) 1.753 13.284 ( 4.344 6.736 3.871) 8.901 13.762 ( -2.220 -7.197 -1.628) 7.706 17.009 ( -6.012 12.829 1.364) 14.233 17.199 ( -2.544 8.709 -1.221) 9.155 ======================= Grid point 145 (70/126) ======================= q-point: (-0.48 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.998 ( -0.000 -11.273 -9.273) 14.596 2.616 ( -0.000 -9.138 -6.887) 11.442 2.925 ( 0.000 9.335 -5.514) 10.842 3.613 ( -0.000 -5.688 3.273) 6.563 3.851 ( 0.000 -3.186 17.414) 17.703 3.956 ( -0.000 -10.613 -19.092) 21.844 4.784 ( -0.000 -16.030 -0.035) 16.030 5.631 ( 0.000 -5.424 6.181) 8.223 6.685 ( 0.000 -5.336 4.287) 6.845 7.487 ( -0.000 -1.468 -6.702) 6.861 8.407 ( -0.000 -32.924 5.840) 33.438 8.892 ( 0.000 0.493 3.871) 3.902 8.914 ( -0.000 -23.228 -2.614) 23.375 10.045 ( -0.000 4.022 -3.871) 5.582 10.644 ( 0.000 9.277 8.046) 12.280 11.215 ( 0.000 8.000 -0.486) 8.015 11.410 ( 0.000 8.834 -5.183) 10.242 11.854 ( -0.000 -4.529 1.637) 4.816 12.498 ( -0.000 -4.532 0.724) 4.589 12.577 ( 0.000 -0.474 10.822) 10.832 12.897 ( 0.000 7.326 -2.559) 7.761 13.665 ( -0.000 -4.267 -0.283) 4.276 16.012 ( -0.000 -19.241 -6.770) 20.397 16.681 ( 0.000 -2.694 3.773) 4.636 ======================= Grid point 146 (71/126) ======================= q-point: (-0.48 -0.12 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.810 ( 2.151 -8.468 -11.764) 14.654 2.388 ( 2.012 -12.772 -13.708) 18.844 3.123 ( 3.058 2.463 -8.319) 9.199 3.421 ( -2.667 -5.611 6.279) 8.833 3.764 ( 4.302 -7.038 9.194) 12.352 3.865 ( 10.652 -11.129 -12.916) 20.103 4.387 ( -0.336 -20.305 -2.347) 20.443 5.507 ( -1.303 -3.377 11.525) 12.080 6.751 ( 18.109 -6.818 5.562) 20.133 7.619 ( 15.245 -3.379 -7.312) 17.243 7.734 ( 2.594 -34.737 8.045) 35.751 8.444 ( 3.991 -25.289 -3.585) 25.852 9.244 ( 30.876 -0.246 2.958) 31.018 10.164 ( 1.689 2.235 -11.170) 11.516 10.618 ( -3.135 -3.532 7.030) 8.469 11.318 ( -7.088 4.473 7.548) 11.279 11.636 ( -1.431 12.908 -1.639) 13.090 11.819 ( 2.851 1.654 3.134) 4.548 12.297 ( -10.235 -3.046 2.948) 11.079 12.450 ( -6.970 -2.661 11.145) 13.412 13.127 ( 7.348 5.594 -1.993) 9.448 13.580 ( 1.385 -7.200 -0.334) 7.340 15.643 ( 6.745 -21.517 -11.549) 25.335 16.615 ( 1.945 -5.414 7.675) 9.592 ======================= Grid point 147 (72/126) ======================= q-point: (-0.48 -0.12 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.751 ( 3.813 -3.813 -11.482) 12.685 2.259 ( 9.880 -9.880 -17.600) 22.472 3.124 ( 3.482 -3.482 -12.973) 13.876 3.378 ( 1.005 -1.005 15.597) 15.661 3.722 ( 6.521 -6.521 1.916) 9.419 3.990 ( 17.172 -17.172 -16.499) 29.360 4.039 ( 6.334 -6.334 2.043) 9.188 5.463 ( 0.734 -0.734 13.993) 14.031 7.068 ( 16.145 -16.145 6.334) 23.695 7.200 ( 18.998 -18.998 8.875) 28.295 7.822 ( 9.859 -9.859 -6.896) 15.555 8.153 ( 17.069 -17.069 -4.129) 24.489 9.809 ( 19.462 -19.462 -4.178) 27.838 10.019 ( 12.973 -12.973 -6.902) 19.602 10.616 ( -7.589 7.589 4.252) 11.543 11.170 ( -4.036 4.036 12.027) 13.313 11.804 ( -6.978 6.978 -0.010) 9.868 11.942 ( -6.465 6.465 5.070) 10.455 12.108 ( -3.470 3.470 3.007) 5.756 12.293 ( -0.219 0.219 12.145) 12.149 13.345 ( 1.032 -1.032 -4.657) 4.880 13.438 ( 5.498 -5.498 2.336) 8.119 15.485 ( 14.685 -14.685 -14.122) 25.115 16.572 ( 4.910 -4.910 9.445) 11.722 ======================= Grid point 152 (73/126) ======================= q-point: ( 0.52 -0.12 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.290 ( -6.625 6.132 -7.702) 11.866 2.420 ( -7.792 5.570 12.014) 15.365 2.952 ( -5.460 3.522 16.422) 17.661 3.657 ( 4.055 -1.241 -18.467) 18.947 4.333 ( -7.492 9.243 -2.100) 12.082 4.386 ( -5.230 13.796 7.911) 16.741 4.623 ( -10.973 -0.645 2.816) 11.347 5.486 ( 3.617 -4.018 -0.950) 5.490 8.065 ( -5.654 30.966 -1.790) 31.528 8.433 ( -9.707 19.253 1.962) 21.650 8.712 ( -28.132 5.248 -6.522) 29.351 9.150 ( -14.923 8.914 2.466) 17.557 10.068 ( -1.250 2.048 4.340) 4.959 10.514 ( -2.782 4.470 -6.018) 7.996 10.900 ( 2.753 15.430 3.287) 16.015 10.943 ( 8.877 -0.633 0.166) 8.901 11.040 ( 16.038 -13.735 2.158) 21.226 11.659 ( -6.195 -7.229 -4.159) 10.389 12.185 ( 1.402 -3.173 -9.054) 9.696 12.428 ( 0.411 2.347 -1.695) 2.924 13.073 ( 2.227 1.709 11.890) 12.217 13.914 ( -2.080 0.789 -7.795) 8.106 16.419 ( -17.851 15.844 2.941) 24.049 16.979 ( -4.060 8.171 -1.756) 9.291 ======================= Grid point 156 (74/126) ======================= q-point: ( 0.33 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.420 ( -0.000 6.924 -12.757) 14.515 2.602 ( 0.000 5.453 1.619) 5.688 2.614 ( 0.000 10.369 2.520) 10.671 3.301 ( 0.000 5.823 20.330) 21.148 3.758 ( -0.000 -1.084 -1.319) 1.707 4.548 ( -0.000 2.159 -13.389) 13.562 4.934 ( 0.000 5.523 5.062) 7.492 5.705 ( 0.000 -0.889 2.189) 2.363 6.736 ( 0.000 -0.655 2.567) 2.650 7.541 ( -0.000 4.702 -3.864) 6.086 8.897 ( -0.000 -3.233 1.061) 3.402 9.075 ( 0.000 14.917 -1.689) 15.012 9.158 ( 0.000 7.230 1.965) 7.493 10.056 ( 0.000 6.295 -0.036) 6.295 10.526 ( -0.000 -25.861 -2.843) 26.017 11.031 ( -0.000 -5.455 0.229) 5.460 11.284 ( 0.000 6.577 -2.373) 6.992 11.961 ( -0.000 -0.376 -0.600) 0.708 12.553 ( -0.000 -6.291 4.673) 7.837 12.621 ( 0.000 5.607 -0.536) 5.633 12.691 ( -0.000 -4.384 1.118) 4.524 13.824 ( -0.000 -1.321 -3.246) 3.504 16.181 ( 0.000 13.443 2.102) 13.606 16.784 ( -0.000 -1.905 -2.031) 2.785 ======================= Grid point 157 (75/126) ======================= q-point: ( 0.33 -0.13 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.334 ( -6.050 -3.234 -9.373) 11.615 2.804 ( 2.443 9.638 -9.400) 13.683 2.827 ( 4.091 3.399 6.270) 8.222 3.470 ( 7.115 1.589 13.764) 15.575 3.750 ( 4.987 -5.820 2.131) 7.955 4.507 ( 0.766 -4.814 -13.093) 13.971 4.889 ( -4.436 -3.430 4.651) 7.285 5.571 ( -6.404 -4.652 3.816) 8.787 6.928 ( 20.764 -4.309 2.071) 21.308 7.783 ( 15.629 1.841 -3.476) 16.116 8.964 ( 2.491 -23.355 1.531) 23.537 9.189 ( 23.966 -2.255 1.347) 24.109 9.320 ( 13.441 -2.517 -0.797) 13.698 10.082 ( -0.406 -6.291 -1.347) 6.446 10.272 ( 0.452 7.378 4.545) 8.677 11.050 ( -2.955 8.853 -2.699) 9.715 11.354 ( -6.548 6.919 -4.417) 10.500 11.964 ( 3.674 -5.644 -0.541) 6.757 12.361 ( -5.288 -5.008 5.128) 8.908 12.431 ( -14.001 -3.921 1.418) 14.609 12.840 ( 5.912 8.087 1.319) 10.104 13.833 ( 4.860 -4.483 -2.110) 6.941 16.365 ( 5.771 -1.573 -0.453) 5.999 16.739 ( 1.629 -4.258 -0.730) 4.617 ======================= Grid point 158 (76/126) ======================= q-point: (-0.67 -0.13 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.164 ( -3.133 -3.365 -11.929) 12.784 2.891 ( -3.610 4.619 19.633) 20.490 3.000 ( 9.153 -4.622 -18.966) 21.560 3.597 ( 4.825 -4.832 -9.682) 11.847 3.748 ( 10.722 -4.442 15.723) 19.542 4.392 ( 0.895 -10.244 -2.223) 10.521 4.757 ( 2.751 -4.698 -4.614) 7.136 5.354 ( -3.217 -5.304 7.398) 9.654 7.313 ( 28.974 -7.765 2.426) 30.094 8.145 ( 18.030 -4.615 -1.706) 18.690 8.445 ( 7.694 -32.159 0.698) 33.074 9.037 ( 4.499 -21.287 0.332) 21.760 10.083 ( 32.872 4.145 -0.803) 33.143 10.184 ( 15.300 3.557 -1.658) 15.795 10.420 ( -1.962 6.677 2.723) 7.473 11.187 ( -2.259 6.824 -2.258) 7.535 11.346 ( -8.712 9.545 -2.166) 13.103 11.771 ( -8.076 -8.695 -3.986) 12.518 12.067 ( -10.218 -3.608 5.608) 12.201 12.207 ( -3.250 -3.299 7.607) 8.906 13.169 ( 8.999 8.595 0.150) 12.445 13.769 ( 0.381 -7.840 -1.206) 7.942 16.362 ( 10.136 -13.241 -6.096) 17.755 16.691 ( 5.454 -7.241 4.631) 10.179 ======================= Grid point 159 (77/126) ======================= q-point: (-0.67 -0.13 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.095 ( 0.900 -0.900 -12.939) 13.002 2.895 ( -4.231 4.231 22.228) 23.019 3.028 ( 9.773 -9.773 -19.531) 23.926 3.557 ( 8.020 -8.020 -6.179) 12.916 3.918 ( 5.311 -5.311 3.809) 8.422 4.209 ( 5.805 -5.805 7.514) 11.129 4.766 ( 7.211 -7.211 -11.975) 15.729 5.262 ( 1.646 -1.646 11.294) 11.531 7.769 ( 20.160 -20.160 1.492) 28.550 7.837 ( 19.301 -19.301 5.687) 27.882 8.462 ( 13.990 -13.990 -9.199) 21.819 8.785 ( 15.107 -15.107 5.082) 21.960 10.351 ( -4.600 4.600 -4.112) 7.696 10.371 ( -3.684 3.684 0.131) 5.212 10.843 ( 20.468 -20.468 -6.859) 29.748 11.069 ( 10.325 -10.325 6.139) 15.840 11.456 ( -11.510 11.510 -2.132) 16.416 11.475 ( -11.448 11.448 -2.549) 16.390 11.912 ( -3.318 3.318 3.909) 6.107 12.122 ( 3.219 -3.219 11.298) 12.180 13.474 ( 0.980 -0.980 -4.353) 4.568 13.571 ( 3.424 -3.424 2.790) 5.588 16.316 ( 14.073 -14.073 -8.965) 21.828 16.671 ( 8.685 -8.685 7.554) 14.420 ======================= Grid point 167 (78/126) ======================= q-point: ( 0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.802 ( 0.000 25.894 0.000) 25.894 1.836 ( 0.000 24.640 0.000) 24.640 2.434 ( 0.000 0.509 0.000) 0.509 2.753 ( 0.000 18.426 0.000) 18.426 3.672 ( 0.000 5.724 0.000) 5.724 4.177 ( 0.000 18.152 0.000) 18.152 4.251 ( 0.000 19.895 0.000) 19.895 5.828 ( -0.000 -5.885 -0.000) 5.885 6.673 ( 0.000 2.084 0.000) 2.084 7.274 ( 0.000 9.056 0.000) 9.056 8.182 ( 0.000 31.271 0.000) 31.271 8.336 ( 0.000 19.843 0.000) 19.843 9.053 ( -0.000 -3.906 -0.000) 3.906 9.715 ( 0.000 8.200 0.000) 8.200 11.205 ( -0.000 -3.108 -0.000) 3.108 11.674 ( -0.000 -19.904 -0.000) 19.904 11.678 ( -0.000 -23.674 -0.000) 23.674 11.820 ( 0.000 6.476 0.000) 6.476 12.573 ( -0.000 -1.863 -0.000) 1.863 12.784 ( -0.000 -6.873 -0.000) 6.873 12.810 ( -0.000 -2.477 -0.000) 2.477 13.727 ( 0.000 9.447 0.000) 9.447 15.136 ( 0.000 33.342 0.000) 33.342 16.890 ( -0.000 -3.504 -0.000) 3.504 ======================= Grid point 168 (79/126) ======================= q-point: ( 0.14 -0.14 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.194 ( -6.143 15.757 0.000) 16.912 2.350 ( 4.541 15.724 0.000) 16.367 2.463 ( 0.885 8.082 0.000) 8.131 3.180 ( 18.201 5.163 -0.000) 18.919 3.832 ( 6.700 2.575 -0.000) 7.178 4.467 ( -3.948 13.392 0.000) 13.961 4.616 ( -3.058 15.403 0.000) 15.704 5.671 ( -4.482 -4.659 -0.000) 6.465 6.969 ( 23.160 0.360 -0.000) 23.163 7.599 ( 14.083 8.074 -0.000) 16.233 8.737 ( 1.362 21.727 0.000) 21.770 8.801 ( 2.533 25.004 0.000) 25.132 9.288 ( 28.230 -2.540 -0.000) 28.344 9.910 ( 0.475 9.554 0.000) 9.565 11.134 ( -6.042 1.608 0.000) 6.253 11.136 ( -1.251 -28.398 -0.000) 28.425 11.227 ( -3.373 -15.401 -0.000) 15.767 12.067 ( 10.962 1.487 -0.000) 11.062 12.479 ( -15.757 -1.857 0.000) 15.866 12.552 ( -0.381 2.443 0.000) 2.472 12.700 ( -3.460 -8.785 -0.000) 9.442 13.935 ( 6.352 3.106 -0.000) 7.070 15.823 ( 7.472 25.107 0.000) 26.195 16.840 ( 0.639 -0.897 -0.000) 1.101 ======================= Grid point 169 (80/126) ======================= q-point: ( 0.14 -0.14 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.294 ( -6.150 8.258 0.000) 10.297 2.395 ( -4.682 3.045 0.000) 5.585 2.995 ( 13.251 15.590 0.000) 20.461 3.609 ( 18.733 -2.214 -0.000) 18.864 3.991 ( 8.153 -3.674 -0.000) 8.943 4.608 ( -2.247 9.610 0.000) 9.869 4.687 ( -5.695 1.046 0.000) 5.790 5.481 ( -5.378 -3.398 0.000) 6.362 7.514 ( 29.715 -1.642 -0.000) 29.760 8.119 ( 21.801 5.594 -0.000) 22.507 9.191 ( 4.186 14.922 0.000) 15.498 9.201 ( 3.364 5.643 0.000) 6.570 10.064 ( 43.071 3.768 -0.000) 43.235 10.091 ( 2.092 5.916 0.000) 6.275 10.517 ( -2.801 -26.464 -0.000) 26.612 10.868 ( -7.462 -4.075 0.000) 8.502 11.132 ( -5.043 5.752 0.000) 7.650 12.083 ( -20.147 -1.354 0.000) 20.192 12.233 ( 8.571 -4.930 -0.000) 9.887 12.386 ( -5.723 -11.075 -0.000) 12.466 12.737 ( 5.673 10.445 0.000) 11.887 14.040 ( 3.175 -3.324 -0.000) 4.597 16.408 ( 11.517 12.741 0.000) 17.175 16.885 ( 5.442 -1.516 -0.000) 5.649 ======================= Grid point 170 (81/126) ======================= q-point: ( 0.14 -0.14 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.319 ( -3.789 4.490 0.000) 5.875 2.358 ( -3.824 2.074 0.000) 4.350 3.539 ( 13.279 10.184 -0.000) 16.735 3.807 ( 12.455 -8.847 -0.000) 15.277 4.000 ( 6.776 -7.786 -0.000) 10.322 4.482 ( -7.031 -7.428 -0.000) 10.228 4.839 ( 6.225 8.440 0.000) 10.488 5.327 ( -2.900 -4.316 -0.000) 5.200 8.048 ( 30.263 -6.018 -0.000) 30.855 8.619 ( 20.122 -2.642 -0.000) 20.295 9.134 ( 6.936 -17.137 -0.000) 18.487 9.433 ( 4.811 -4.273 -0.000) 6.435 10.092 ( -1.560 -5.397 -0.000) 5.618 10.244 ( 0.172 4.629 0.000) 4.632 10.785 ( -8.061 12.479 0.000) 14.856 10.931 ( 28.020 3.800 -0.000) 28.276 11.191 ( -1.639 6.713 0.000) 6.910 11.613 ( -18.293 -5.726 0.000) 19.168 12.099 ( -2.075 -6.917 -0.000) 7.221 12.238 ( 5.858 -9.123 -0.000) 10.842 13.140 ( 9.623 12.474 0.000) 15.755 13.916 ( -4.016 -7.870 -0.000) 8.836 16.788 ( 13.217 -0.098 -0.000) 13.218 16.958 ( 9.537 -7.201 -0.000) 11.951 ======================= Grid point 171 (82/126) ======================= q-point: ( 0.14 0.86 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.332 ( -2.723 2.700 0.000) 3.834 2.332 ( -2.700 2.723 0.000) 3.834 3.813 ( 8.405 -8.622 0.000) 12.041 3.813 ( 8.622 -8.405 0.000) 12.041 4.146 ( -1.456 -6.179 0.000) 6.348 4.146 ( 6.179 1.456 0.000) 6.348 5.133 ( -2.542 -5.628 0.000) 6.175 5.133 ( 5.628 2.542 0.000) 6.175 8.513 ( 6.534 -27.491 -0.000) 28.256 8.513 ( 27.491 -6.534 -0.000) 28.256 9.227 ( 6.911 -18.112 0.000) 19.385 9.227 ( 18.112 -6.911 0.000) 19.385 10.188 ( -9.268 1.016 0.000) 9.323 10.188 ( -1.016 9.268 0.000) 9.323 11.055 ( -16.765 -0.511 0.000) 16.772 11.055 ( 0.511 16.765 0.000) 16.772 11.301 ( -1.661 -1.791 0.000) 2.442 11.301 ( 1.791 1.661 0.000) 2.442 12.107 ( 6.464 -9.171 0.000) 11.220 12.107 ( 9.171 -6.464 0.000) 11.220 13.581 ( -9.538 -9.645 0.000) 13.565 13.581 ( 9.645 9.538 0.000) 13.565 16.952 ( 9.621 -10.973 0.000) 14.593 16.952 ( 10.973 -9.621 0.000) 14.593 ======================= Grid point 191 (83/126) ======================= q-point: (-0.25 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( -0.000 -3.379 -22.184) 22.440 1.345 ( -0.000 -15.084 -22.891) 27.414 2.084 ( -0.000 -28.250 -34.005) 44.209 3.290 ( 0.000 0.544 1.397) 1.499 3.310 ( 0.000 -4.729 5.474) 7.234 3.609 ( 0.000 6.296 -3.897) 7.404 3.849 ( -0.000 -3.079 0.980) 3.232 5.781 ( 0.000 1.625 13.590) 13.686 6.443 ( 0.000 -3.445 6.457) 7.319 6.705 ( -0.000 -23.890 12.637) 27.026 7.146 ( -0.000 -2.360 -8.869) 9.178 7.349 ( -0.000 -19.711 -5.716) 20.523 9.074 ( 0.000 1.098 4.934) 5.055 9.341 ( -0.000 -21.182 3.417) 21.455 11.290 ( 0.000 20.376 7.462) 21.699 11.605 ( -0.000 -2.571 0.023) 2.571 11.991 ( 0.000 0.303 13.076) 13.080 12.277 ( 0.000 12.813 9.236) 15.795 12.426 ( 0.000 -0.406 6.281) 6.294 12.622 ( 0.000 -5.419 15.725) 16.633 13.108 ( -0.000 2.087 -6.465) 6.793 13.212 ( -0.000 -7.689 -3.809) 8.580 14.509 ( -0.000 -9.828 -23.511) 25.482 16.545 ( 0.000 -7.908 10.520) 13.161 ======================= Grid point 196 (84/126) ======================= q-point: (-0.25 -0.15 0.61) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.452 ( -2.590 7.535 -8.430) 11.600 2.670 ( 9.442 0.001 -6.803) 11.638 3.128 ( 3.430 4.302 -1.493) 5.701 3.496 ( -5.239 -3.991 20.921) 21.933 4.566 ( -0.179 7.182 -5.206) 8.872 4.726 ( 2.463 3.106 -2.182) 4.525 4.801 ( 6.688 8.166 -1.777) 10.703 5.342 ( -2.530 -3.793 0.288) 4.569 8.769 ( 1.260 29.875 -1.125) 29.923 8.997 ( 6.084 19.128 0.718) 20.085 9.300 ( 19.209 3.785 2.466) 19.733 9.456 ( 2.283 3.876 -2.511) 5.151 10.117 ( -2.185 1.544 -1.762) 3.203 10.290 ( -11.870 -15.586 -4.636) 20.132 10.437 ( -5.621 -9.617 8.646) 14.101 10.613 ( -0.238 -6.376 4.102) 7.585 11.498 ( 0.983 12.678 -3.272) 13.131 11.673 ( 5.437 -2.812 -6.942) 9.255 12.104 ( -3.631 5.257 7.037) 9.505 12.456 ( -0.409 0.033 0.861) 0.953 13.184 ( 4.712 6.513 -5.337) 9.649 13.829 ( -3.835 -6.550 4.404) 8.775 16.986 ( 7.842 13.221 -0.877) 15.397 17.220 ( 0.951 8.517 0.817) 8.609 ======================= Grid point 197 (85/126) ======================= q-point: ( 0.75 -0.15 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.504 ( -6.725 6.725 -13.065) 16.160 2.770 ( 6.017 -6.017 -10.880) 13.812 3.242 ( -3.329 3.329 12.269) 13.141 3.356 ( 1.834 -1.834 18.106) 18.290 4.656 ( -3.591 3.591 -6.176) 7.995 4.722 ( -0.549 0.549 -5.448) 5.503 5.039 ( -5.761 5.761 3.277) 8.781 5.238 ( 3.893 -3.893 -1.032) 5.601 9.244 ( -13.282 13.282 -4.241) 19.256 9.296 ( -12.226 12.226 -5.568) 18.165 9.397 ( -8.749 8.749 6.111) 13.799 9.554 ( -0.789 0.789 1.889) 2.194 9.959 ( 10.953 -10.953 -3.971) 15.990 10.038 ( 12.085 -12.085 -6.943) 18.447 10.323 ( -2.582 2.582 11.521) 12.086 10.532 ( 5.441 -5.441 8.774) 11.670 11.601 ( -1.479 1.479 -4.845) 5.277 11.653 ( 0.930 -0.930 -7.462) 7.577 12.221 ( -8.175 8.175 1.832) 11.705 12.422 ( 1.776 -1.776 0.298) 2.529 13.411 ( -3.870 3.870 4.562) 7.125 13.612 ( 5.156 -5.156 -2.361) 7.665 17.220 ( -6.672 6.672 0.890) 9.478 17.311 ( -2.082 2.082 -0.845) 3.063 ======================= Grid point 202 (86/126) ======================= q-point: (-0.44 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.785 ( -0.000 -8.833 -14.783) 17.221 2.372 ( -0.000 -14.309 -11.701) 18.484 3.085 ( -0.000 5.677 -6.073) 8.313 3.475 ( -0.000 -7.693 5.304) 9.344 3.669 ( -0.000 -13.031 -11.903) 17.649 3.779 ( -0.000 -7.727 4.637) 9.011 4.394 ( -0.000 -21.129 -1.668) 21.195 5.523 ( 0.000 -4.742 11.988) 12.892 6.558 ( -0.000 -6.924 5.322) 8.733 7.445 ( -0.000 -2.474 -8.614) 8.962 7.709 ( -0.000 -34.864 8.563) 35.900 8.406 ( -0.000 -25.488 -3.864) 25.779 8.908 ( 0.000 1.056 5.415) 5.517 10.146 ( -0.000 2.283 -11.590) 11.812 10.650 ( 0.000 -5.612 8.326) 10.041 11.417 ( 0.000 13.045 7.887) 15.243 11.653 ( 0.000 12.864 -1.983) 13.016 11.756 ( -0.000 -4.858 1.412) 5.059 12.416 ( -0.000 -3.582 1.913) 4.060 12.540 ( 0.000 -3.764 15.142) 15.603 13.037 ( 0.000 6.366 -3.598) 7.312 13.561 ( -0.000 -5.986 -1.076) 6.082 15.574 ( -0.000 -22.148 -11.985) 25.183 16.596 ( 0.000 -5.542 7.969) 9.707 ======================= Grid point 203 (87/126) ======================= q-point: (-0.44 -0.16 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.695 ( 2.131 -2.622 -17.456) 17.779 2.107 ( 4.694 -13.875 -16.892) 22.358 3.079 ( 0.680 -6.938 -10.413) 12.531 3.334 ( 2.482 -3.383 10.610) 11.410 3.604 ( 15.659 -14.571 -16.096) 26.769 3.641 ( 2.325 -4.480 2.526) 5.644 4.006 ( 0.197 -14.517 -0.320) 14.522 5.452 ( 0.315 -1.959 16.946) 17.061 6.620 ( 18.690 -5.816 6.961) 20.775 7.059 ( 2.875 -30.793 9.007) 32.212 7.555 ( 13.836 -2.899 -8.432) 16.460 7.948 ( 4.414 -22.932 -6.189) 24.159 9.236 ( 27.311 -0.567 3.503) 27.540 9.901 ( 2.392 -27.265 -5.538) 27.924 10.721 ( -2.497 14.270 5.465) 15.483 11.378 ( -14.564 1.778 7.220) 16.352 11.863 ( 0.939 9.440 4.061) 10.320 11.911 ( 5.899 4.959 3.908) 8.641 12.263 ( -8.212 -0.128 3.571) 8.955 12.363 ( -5.055 -4.848 13.882) 15.549 13.222 ( 6.534 3.738 -2.954) 8.086 13.423 ( -0.391 -7.990 -1.671) 8.173 15.260 ( 7.510 -15.262 -16.963) 24.022 16.492 ( 2.752 -6.322 11.034) 13.011 ======================= Grid point 209 (88/126) ======================= q-point: ( 0.56 -0.16 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.432 ( -6.133 6.133 -6.497) 10.837 2.510 ( -4.427 4.427 17.453) 18.542 3.041 ( -4.794 4.794 8.756) 11.074 3.597 ( 4.297 -4.297 -20.848) 21.716 4.512 ( -6.799 6.799 -0.111) 9.615 4.627 ( -7.916 7.916 8.520) 14.068 4.648 ( -5.182 5.182 0.563) 7.350 5.408 ( 3.651 -3.651 -0.397) 5.179 8.622 ( -18.587 18.587 2.214) 26.378 8.780 ( -14.565 14.565 0.863) 20.615 8.872 ( -14.783 14.783 -7.999) 22.384 9.332 ( -8.473 8.473 2.287) 12.198 10.110 ( -1.781 1.781 4.206) 4.903 10.512 ( 4.154 -4.154 -9.212) 10.925 10.689 ( 13.159 -13.159 4.088) 19.053 10.704 ( 14.735 -14.735 -1.843) 20.920 11.363 ( -15.300 15.300 7.651) 22.950 11.587 ( -0.056 0.056 -1.336) 1.338 12.149 ( 1.190 -1.190 -9.819) 9.962 12.456 ( -0.483 0.483 -1.841) 1.963 13.111 ( -2.448 2.448 11.112) 11.639 13.897 ( 2.399 -2.399 -7.287) 8.039 16.742 ( -15.048 15.048 1.869) 21.363 17.140 ( -6.712 6.712 -1.426) 9.599 ======================= Grid point 213 (89/126) ======================= q-point: ( 0.37 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.413 ( -0.000 -4.388 -13.435) 14.133 2.747 ( 0.000 2.737 -0.373) 2.762 2.797 ( 0.000 10.709 -3.904) 11.398 3.400 ( 0.000 3.858 22.413) 22.742 3.695 ( -0.000 -5.047 -0.031) 5.047 4.502 ( -0.000 -6.214 -15.569) 16.763 4.941 ( 0.000 -4.442 5.392) 6.986 5.651 ( -0.000 -5.224 3.473) 6.273 6.695 ( 0.000 -3.412 3.175) 4.661 7.611 ( -0.000 2.197 -5.324) 5.760 8.841 ( 0.000 -2.254 2.535) 3.392 8.939 ( -0.000 -23.726 1.656) 23.784 9.263 ( -0.000 -3.088 -0.935) 3.227 10.085 ( -0.000 -9.041 -1.004) 9.097 10.271 ( 0.000 10.623 4.069) 11.376 11.079 ( 0.000 7.830 -2.457) 8.206 11.427 ( 0.000 6.600 -5.249) 8.433 11.916 ( -0.000 -3.675 0.427) 3.700 12.428 ( 0.000 -5.850 8.143) 10.026 12.591 ( -0.000 -4.957 0.260) 4.964 12.770 ( 0.000 8.087 -0.777) 8.124 13.770 ( -0.000 -3.511 -2.057) 4.069 16.305 ( -0.000 -1.531 -0.195) 1.544 16.725 ( -0.000 -4.134 -1.117) 4.283 ======================= Grid point 214 (90/126) ======================= q-point: (-0.63 -0.17 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.246 ( -4.297 -4.949 -15.958) 17.252 2.806 ( 6.945 -4.750 -6.941) 10.907 2.973 ( -1.662 6.126 5.275) 8.253 3.501 ( 4.197 1.175 6.106) 7.502 3.595 ( 4.005 -8.769 8.646) 12.950 4.351 ( 2.440 -9.974 -11.686) 15.556 4.747 ( -1.027 -10.468 0.246) 10.521 5.434 ( -4.167 -8.657 7.446) 12.155 6.809 ( 19.279 -7.079 2.894) 20.741 7.793 ( 14.453 -0.740 -4.760) 15.235 8.344 ( 3.003 -35.068 2.867) 35.313 8.967 ( 2.767 -21.147 -0.277) 21.329 9.213 ( 35.677 -2.095 1.226) 35.760 10.124 ( 1.325 8.733 -1.928) 9.041 10.485 ( -2.990 9.952 3.555) 10.983 11.217 ( -0.960 3.834 -1.019) 4.082 11.493 ( -5.171 7.912 -5.608) 10.990 11.836 ( 0.100 -5.828 -0.276) 5.835 12.247 ( -6.596 -5.459 10.157) 13.284 12.368 ( -10.085 -3.069 1.636) 10.668 13.008 ( 6.329 8.111 -0.215) 10.290 13.729 ( 2.918 -5.705 -1.470) 6.574 16.198 ( 5.825 -13.609 -5.479) 15.785 16.623 ( 1.587 -7.331 3.561) 8.303 ======================= Grid point 215 (91/126) ======================= q-point: (-0.63 -0.17 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.104 ( -1.762 -2.160 -17.255) 17.478 2.818 ( 9.549 -10.063 -12.957) 18.982 2.986 ( -3.746 2.695 15.983) 16.635 3.414 ( 5.290 -11.018 0.048) 12.222 3.745 ( 10.063 1.724 2.648) 10.548 4.162 ( 0.698 -11.519 1.168) 11.599 4.599 ( 8.262 -10.741 -12.337) 18.326 5.238 ( 0.621 -5.835 13.318) 14.553 7.152 ( 29.384 -7.856 3.184) 30.582 7.689 ( 5.220 -34.531 4.275) 35.184 8.109 ( 18.950 -5.395 -6.212) 20.659 8.580 ( 6.187 -22.401 1.305) 23.277 10.069 ( 45.015 -3.664 -3.002) 45.264 10.366 ( 0.881 11.344 -4.763) 12.335 10.501 ( -3.791 -1.757 -1.343) 4.389 11.042 ( -4.145 -16.371 6.086) 17.951 11.605 ( -5.822 13.224 -0.911) 14.478 11.739 ( -8.092 4.828 -1.811) 9.595 12.006 ( -5.614 -1.488 6.987) 9.085 12.133 ( -5.572 -4.005 7.705) 10.317 13.320 ( 9.178 6.121 -0.737) 11.057 13.598 ( -1.439 -8.909 -0.778) 9.058 16.059 ( 10.944 -15.230 -11.124) 21.805 16.521 ( 5.709 -8.990 9.022) 13.957 ======================= Grid point 224 (92/126) ======================= q-point: ( 0.18 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.277 ( 0.000 18.667 0.000) 18.667 2.279 ( 0.000 20.693 0.000) 20.693 2.479 ( 0.000 3.998 0.000) 3.998 2.969 ( 0.000 4.959 0.000) 4.959 3.760 ( 0.000 2.643 0.000) 2.643 4.514 ( 0.000 14.446 0.000) 14.446 4.650 ( 0.000 16.167 0.000) 16.167 5.724 ( -0.000 -3.853 -0.000) 3.853 6.706 ( 0.000 1.000 0.000) 1.000 7.449 ( 0.000 7.876 0.000) 7.876 8.738 ( 0.000 19.361 0.000) 19.361 8.776 ( 0.000 25.673 0.000) 25.673 8.969 ( -0.000 -4.297 -0.000) 4.297 9.905 ( 0.000 9.549 0.000) 9.549 11.147 ( -0.000 -28.396 -0.000) 28.396 11.202 ( 0.000 2.792 0.000) 2.792 11.274 ( -0.000 -18.185 -0.000) 18.185 11.934 ( 0.000 4.158 0.000) 4.158 12.558 ( 0.000 0.963 0.000) 0.963 12.644 ( -0.000 -6.991 -0.000) 6.991 12.752 ( -0.000 -3.222 -0.000) 3.222 13.855 ( 0.000 3.058 0.000) 3.058 15.746 ( 0.000 25.962 0.000) 25.962 16.837 ( -0.000 -1.745 -0.000) 1.745 ======================= Grid point 225 (93/126) ======================= q-point: ( 0.18 -0.18 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.453 ( -9.046 9.696 0.000) 13.261 2.488 ( -3.833 3.799 0.000) 5.397 2.774 ( 7.874 16.363 0.000) 18.159 3.230 ( 17.317 0.178 -0.000) 17.318 3.838 ( 6.105 -2.082 -0.000) 6.450 4.688 ( -4.477 8.064 0.000) 9.224 4.786 ( -3.762 1.161 0.000) 3.937 5.602 ( -5.990 -2.579 0.000) 6.522 6.965 ( 22.633 -1.231 -0.000) 22.667 7.740 ( 14.356 5.580 -0.000) 15.402 9.122 ( 2.501 14.446 0.000) 14.661 9.149 ( 1.753 5.926 0.000) 6.180 9.244 ( 32.951 -0.723 -0.000) 32.959 10.062 ( 0.727 5.397 0.000) 5.446 10.549 ( -0.752 -28.147 -0.000) 28.157 10.988 ( -4.161 -2.936 0.000) 5.093 11.248 ( -5.457 6.846 0.000) 8.755 12.058 ( 7.782 -2.520 -0.000) 8.180 12.434 ( -9.206 -3.360 0.000) 9.800 12.519 ( -10.586 -8.313 0.000) 13.460 12.653 ( 2.624 7.320 0.000) 7.776 13.937 ( 6.008 -2.399 -0.000) 6.470 16.224 ( 6.322 13.802 0.000) 15.181 16.819 ( 1.495 -1.733 -0.000) 2.289 ======================= Grid point 226 (94/126) ======================= q-point: ( 0.18 -0.18 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.424 ( -6.697 4.648 0.000) 8.152 2.451 ( -5.166 2.335 0.000) 5.669 3.275 ( 12.121 11.899 -0.000) 16.985 3.517 ( 15.735 -6.817 -0.000) 17.149 3.865 ( 6.498 -8.396 -0.000) 10.617 4.609 ( -5.505 -7.730 -0.000) 9.490 4.764 ( 0.986 5.515 0.000) 5.602 5.404 ( -4.933 -4.992 -0.000) 7.018 7.437 ( 29.232 -5.952 -0.000) 29.831 8.191 ( 20.926 1.338 -0.000) 20.968 9.021 ( 4.540 -22.159 -0.000) 22.619 9.339 ( 4.308 -3.728 -0.000) 5.697 10.070 ( 18.886 -7.042 -0.000) 20.156 10.161 ( 27.743 -0.755 -0.000) 27.753 10.217 ( 1.052 7.941 0.000) 8.011 10.976 ( -8.337 12.004 0.000) 14.615 11.259 ( -5.520 6.038 0.000) 8.181 12.019 ( -20.314 -5.577 0.000) 21.066 12.107 ( 6.781 -7.558 -0.000) 10.154 12.202 ( -6.437 -6.082 0.000) 8.856 12.959 ( 8.028 10.929 0.000) 13.560 13.936 ( 1.868 -6.535 -0.000) 6.797 16.541 ( 10.711 0.347 -0.000) 10.717 16.807 ( 5.020 -6.414 -0.000) 8.145 ======================= Grid point 227 (95/126) ======================= q-point: (-0.82 -0.18 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.392 ( -3.776 2.956 0.000) 4.795 2.400 ( -3.820 2.177 0.000) 4.397 3.606 ( 12.131 -10.523 -0.000) 16.059 3.616 ( 9.271 -5.402 -0.000) 10.730 3.914 ( 11.642 2.405 -0.000) 11.888 4.285 ( -6.723 -11.588 -0.000) 13.397 4.967 ( 7.958 4.188 -0.000) 8.993 5.204 ( -2.628 -7.875 -0.000) 8.301 7.907 ( 31.147 -7.303 -0.000) 31.992 8.377 ( 7.429 -23.905 -0.000) 25.033 8.794 ( 21.332 -11.197 -0.000) 24.092 9.121 ( 5.073 -21.924 -0.000) 22.503 10.182 ( 1.065 9.603 0.000) 9.662 10.327 ( -4.349 3.467 0.000) 5.562 10.978 ( 29.816 0.625 -0.000) 29.823 11.117 ( -6.417 18.519 0.000) 19.599 11.276 ( -0.135 -1.225 -0.000) 1.233 11.502 ( -19.855 -3.841 0.000) 20.223 11.996 ( -2.127 -3.801 -0.000) 4.356 12.022 ( 4.365 -10.666 -0.000) 11.524 13.370 ( 10.504 9.881 -0.000) 14.421 13.737 ( -5.090 -9.603 -0.000) 10.868 16.691 ( 13.023 -8.416 -0.000) 15.506 16.762 ( 8.917 -11.737 -0.000) 14.740 ======================= Grid point 248 (96/126) ======================= q-point: (-0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( -0.000 -0.000 -26.522) 26.522 1.178 ( -0.000 -0.000 -26.522) 26.522 1.748 ( -0.000 -0.000 -42.026) 42.026 3.259 ( 0.000 0.000 5.597) 5.597 3.259 ( 0.000 0.000 5.597) 5.597 3.776 ( 0.000 0.000 4.466) 4.466 3.823 ( 0.000 0.000 1.597) 1.597 5.799 ( 0.000 0.000 14.545) 14.545 6.407 ( 0.000 0.000 6.868) 6.868 6.407 ( 0.000 0.000 6.868) 6.868 7.122 ( -0.000 -0.000 -9.448) 9.448 7.122 ( -0.000 -0.000 -9.448) 9.448 9.086 ( 0.000 0.000 5.134) 5.134 9.086 ( 0.000 0.000 5.134) 5.134 11.579 ( -0.000 -0.000 -0.196) 0.196 11.579 ( -0.000 -0.000 -0.196) 0.196 11.937 ( 0.000 0.000 26.431) 26.431 12.422 ( 0.000 0.000 6.746) 6.746 12.422 ( 0.000 0.000 6.746) 6.746 12.565 ( 0.000 0.000 18.690) 18.690 13.129 ( -0.000 -0.000 -6.700) 6.700 13.129 ( -0.000 -0.000 -6.700) 6.700 14.412 ( -0.000 -0.000 -25.865) 25.865 16.440 ( 0.000 0.000 7.328) 7.328 ======================= Grid point 253 (97/126) ======================= q-point: (-0.20 -0.20 0.65) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.609 ( 2.526 2.526 -7.464) 8.274 2.631 ( 1.393 1.393 -16.588) 16.705 3.220 ( 4.174 4.174 9.292) 11.009 3.402 ( -4.886 -4.886 20.119) 21.273 4.664 ( 2.507 2.507 -5.612) 6.638 4.737 ( -0.535 -0.535 -4.040) 4.110 4.997 ( 8.485 8.485 -0.673) 12.018 5.257 ( -4.424 -4.424 0.976) 6.332 9.266 ( 11.331 11.331 -5.752) 17.025 9.334 ( 12.526 12.526 3.743) 18.106 9.389 ( 10.212 10.212 3.084) 14.768 9.504 ( 0.026 0.026 -2.870) 2.870 9.997 ( -9.952 -9.952 -8.580) 16.484 9.998 ( -12.412 -12.412 -0.599) 17.563 10.353 ( 1.284 1.284 11.884) 12.022 10.502 ( -3.917 -3.917 6.590) 8.609 11.600 ( 1.023 1.023 -4.971) 5.177 11.657 ( -0.239 -0.239 -6.797) 6.805 12.245 ( 5.755 5.755 3.461) 8.844 12.427 ( -2.421 -2.421 1.069) 3.586 13.334 ( 7.906 7.906 -2.710) 11.504 13.675 ( -7.843 -7.843 3.554) 11.647 17.206 ( 7.388 7.388 -0.525) 10.462 17.325 ( 1.390 1.390 0.563) 2.045 ======================= Grid point 259 (98/126) ======================= q-point: (-0.39 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.669 ( -0.000 -2.319 -20.127) 20.260 2.062 ( -0.000 -15.444 -16.209) 22.389 3.081 ( -0.000 -9.072 -10.899) 14.181 3.314 ( 0.000 -7.816 6.665) 10.272 3.413 ( -0.000 -10.920 -14.167) 17.887 3.628 ( -0.000 -4.988 3.804) 6.273 4.007 ( -0.000 -14.851 -0.421) 14.857 5.449 ( 0.000 -2.447 18.033) 18.198 6.418 ( 0.000 -6.514 6.052) 8.891 7.031 ( -0.000 -30.985 9.677) 32.461 7.393 ( -0.000 -2.452 -10.086) 10.380 7.911 ( -0.000 -22.760 -6.083) 23.558 8.931 ( 0.000 1.091 6.528) 6.618 9.878 ( -0.000 -27.738 -5.644) 28.307 10.742 ( 0.000 15.664 5.896) 16.737 11.666 ( -0.000 -3.878 0.696) 3.940 11.688 ( 0.000 11.504 12.575) 17.043 11.883 ( 0.000 9.603 1.335) 9.695 12.354 ( 0.000 -2.483 3.358) 4.176 12.425 ( 0.000 -6.720 16.525) 17.839 13.150 ( -0.000 4.669 -4.350) 6.382 13.425 ( -0.000 -7.172 -2.236) 7.513 15.182 ( -0.000 -15.260 -17.828) 23.467 16.464 ( 0.000 -7.204 11.422) 13.505 ======================= Grid point 260 (99/126) ======================= q-point: (-0.39 -0.21 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.680 ( 0.157 -0.157 -20.853) 20.854 1.868 ( 8.530 -8.530 -19.553) 22.974 2.888 ( 10.166 -10.166 -20.373) 24.935 3.249 ( 4.665 -4.665 10.082) 12.049 3.310 ( 11.059 -11.059 -6.916) 17.101 3.617 ( -0.992 0.992 -1.985) 2.431 3.839 ( 3.185 -3.185 2.167) 4.999 5.426 ( 0.726 -0.726 20.821) 20.846 6.518 ( 10.788 -10.788 8.488) 17.459 6.536 ( 12.548 -12.548 7.489) 19.262 7.490 ( 6.557 -6.557 -8.650) 12.681 7.563 ( 10.849 -10.849 -9.766) 18.187 9.180 ( 10.854 -10.854 3.892) 15.835 9.338 ( 16.607 -16.607 4.523) 23.917 11.029 ( -12.184 12.184 5.544) 18.101 11.443 ( -6.613 6.613 2.571) 9.699 11.907 ( 5.224 -5.224 6.114) 9.590 12.022 ( -4.728 4.728 10.062) 12.082 12.287 ( -1.974 1.974 5.732) 6.376 12.309 ( -0.033 0.033 11.137) 11.137 13.276 ( 1.571 -1.571 -4.145) 4.703 13.282 ( 2.027 -2.027 -3.211) 4.305 15.036 ( 7.037 -7.037 -20.495) 22.784 16.375 ( 4.729 -4.729 12.128) 13.849 ======================= Grid point 270 (100/126) ======================= q-point: (-0.58 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.300 ( -0.000 -6.166 -19.065) 20.037 2.727 ( -0.000 -4.540 -3.895) 5.982 2.985 ( 0.000 7.230 0.450) 7.244 3.458 ( 0.000 1.960 18.991) 19.092 3.559 ( -0.000 -8.147 1.951) 8.377 4.322 ( -0.000 -10.893 -15.419) 18.878 4.764 ( -0.000 -12.812 1.978) 12.963 5.486 ( -0.000 -10.638 7.127) 12.804 6.599 ( -0.000 -5.979 3.536) 6.947 7.633 ( -0.000 0.087 -6.559) 6.559 8.314 ( -0.000 -35.318 3.191) 35.462 8.807 ( 0.000 -1.097 3.978) 4.127 8.958 ( -0.000 -22.557 -1.576) 22.612 10.110 ( 0.000 8.960 -2.319) 9.255 10.518 ( 0.000 10.583 4.352) 11.443 11.227 ( 0.000 3.866 -0.653) 3.920 11.547 ( -0.000 6.565 -7.745) 10.153 11.827 ( -0.000 -4.754 0.933) 4.845 12.321 ( 0.000 -4.825 12.759) 13.641 12.488 ( -0.000 -5.097 0.328) 5.108 12.938 ( 0.000 8.204 -1.426) 8.327 13.690 ( -0.000 -4.327 -1.499) 4.579 16.137 ( -0.000 -13.817 -5.069) 14.717 16.610 ( -0.000 -7.414 3.012) 8.003 ======================= Grid point 271 (101/126) ======================= q-point: (-0.58 -0.22 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.153 ( -2.569 -3.726 -20.793) 21.280 2.648 ( 6.610 -10.163 -10.599) 16.103 3.049 ( -2.111 1.416 12.582) 12.836 3.361 ( 0.073 -11.554 3.506) 12.075 3.567 ( 6.662 2.896 5.715) 9.242 4.127 ( 2.941 -11.517 -9.092) 14.965 4.470 ( 3.822 -16.520 -7.360) 18.485 5.239 ( -0.571 -9.915 14.030) 17.189 6.655 ( 18.287 -7.814 3.564) 20.203 7.604 ( 2.941 -35.683 4.425) 36.076 7.767 ( 13.392 -2.579 -6.207) 14.985 8.497 ( 2.389 -23.441 -1.463) 23.608 9.187 ( 36.005 -0.932 2.250) 36.088 10.354 ( 0.462 11.850 -6.786) 13.663 10.548 ( -1.013 -7.551 0.388) 7.628 11.171 ( -7.006 -3.329 6.168) 9.910 11.689 ( -2.654 8.897 -3.024) 9.764 11.776 ( 2.042 1.037 0.412) 2.327 12.148 ( -6.616 -4.231 12.272) 14.569 12.295 ( -8.085 -3.975 2.210) 9.277 13.158 ( 6.059 6.562 -1.119) 9.001 13.602 ( 0.694 -6.792 -1.258) 6.943 15.881 ( 6.365 -15.938 -11.320) 20.559 16.445 ( 1.999 -9.832 8.782) 13.333 ======================= Grid point 272 (102/126) ======================= q-point: (-0.58 -0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.087 ( -0.410 0.410 -20.502) 20.510 2.603 ( 10.315 -10.315 -14.891) 20.845 3.031 ( -1.711 1.711 17.473) 17.640 3.210 ( 8.102 -8.102 4.982) 12.495 3.743 ( 3.316 -3.316 -4.706) 6.644 3.974 ( 5.575 -5.575 4.380) 9.019 4.342 ( 13.786 -13.786 -18.562) 26.919 5.129 ( 4.721 -4.721 18.557) 19.722 6.978 ( 17.728 -17.728 2.532) 25.199 7.046 ( 18.704 -18.704 5.955) 27.113 7.977 ( 9.812 -9.812 -7.865) 15.950 8.189 ( 13.541 -13.541 0.898) 19.171 9.915 ( 22.995 -22.995 -6.324) 33.129 10.102 ( 19.744 -19.744 -0.642) 27.929 10.614 ( -8.175 8.175 -3.796) 12.169 10.942 ( -8.184 8.184 10.453) 15.595 11.800 ( -3.582 3.582 0.878) 5.142 11.842 ( -3.970 3.970 4.355) 7.105 12.051 ( -4.299 4.299 2.523) 6.583 12.074 ( -1.594 1.594 7.401) 7.737 13.410 ( 2.018 -2.018 -1.891) 3.424 13.422 ( 3.240 -3.240 -0.199) 4.586 15.784 ( 11.438 -11.438 -15.089) 22.121 16.352 ( 7.033 -7.033 12.200) 15.740 ======================= Grid point 281 (103/126) ======================= q-point: ( 0.23 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.529 ( 0.000 4.534 0.000) 4.534 2.587 ( 0.000 11.707 0.000) 11.707 2.693 ( 0.000 16.197 0.000) 16.197 3.009 ( -0.000 -0.357 -0.000) 0.357 3.772 ( -0.000 -1.552 -0.000) 1.552 4.742 ( 0.000 7.648 0.000) 7.648 4.827 ( 0.000 1.056 0.000) 1.056 5.678 ( -0.000 -1.414 -0.000) 1.414 6.707 ( -0.000 -1.019 -0.000) 1.019 7.586 ( 0.000 5.523 0.000) 5.523 8.883 ( -0.000 -4.001 -0.000) 4.001 9.099 ( 0.000 15.317 0.000) 15.317 9.131 ( 0.000 5.833 0.000) 5.833 10.056 ( 0.000 5.597 0.000) 5.597 10.556 ( -0.000 -28.562 -0.000) 28.562 11.032 ( -0.000 -3.347 -0.000) 3.347 11.312 ( 0.000 7.638 0.000) 7.638 11.968 ( -0.000 -0.915 -0.000) 0.915 12.497 ( -0.000 -7.636 -0.000) 7.636 12.627 ( 0.000 5.847 0.000) 5.847 12.679 ( -0.000 -4.052 -0.000) 4.052 13.860 ( -0.000 -2.054 -0.000) 2.054 16.159 ( 0.000 14.128 0.000) 14.128 16.807 ( -0.000 -1.818 -0.000) 1.818 ======================= Grid point 282 (104/126) ======================= q-point: ( 0.23 -0.23 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.551 ( -4.118 2.339 0.000) 4.736 2.591 ( -9.518 4.033 0.000) 10.338 3.072 ( 7.278 13.033 0.000) 14.927 3.192 ( 15.518 -3.934 -0.000) 16.009 3.747 ( 4.656 -6.821 -0.000) 8.259 4.700 ( -3.275 -8.411 -0.000) 9.026 4.785 ( -2.183 1.354 0.000) 2.569 5.525 ( -6.509 -5.932 0.000) 8.806 6.905 ( 21.566 -4.725 -0.000) 22.078 7.822 ( 14.052 2.518 -0.000) 14.276 8.948 ( 2.525 -23.940 -0.000) 24.073 9.172 ( 26.361 -2.826 -0.000) 26.512 9.329 ( 12.050 -1.586 -0.000) 12.154 10.104 ( 0.448 -11.124 -0.000) 11.133 10.215 ( -0.576 10.618 0.000) 10.633 11.084 ( -2.802 9.312 0.000) 9.725 11.402 ( -7.205 7.829 0.000) 10.639 11.976 ( 5.563 -5.209 -0.000) 7.621 12.288 ( -4.532 -9.405 -0.000) 10.439 12.419 ( -14.718 -3.031 0.000) 15.027 12.827 ( 4.685 9.220 0.000) 10.342 13.858 ( 4.923 -4.975 -0.000) 7.000 16.368 ( 6.042 0.370 -0.000) 6.054 16.748 ( 1.215 -5.681 -0.000) 5.810 ======================= Grid point 283 (105/126) ======================= q-point: (-0.77 -0.23 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.488 ( -5.746 1.914 0.000) 6.056 2.489 ( -4.835 1.523 0.000) 5.069 3.343 ( 13.438 -9.913 -0.000) 16.699 3.438 ( 8.268 0.940 -0.000) 8.321 3.702 ( 8.573 -4.086 -0.000) 9.497 4.404 ( -4.887 -12.052 -0.000) 13.005 4.827 ( 5.556 0.706 -0.000) 5.601 5.259 ( -3.290 -9.398 -0.000) 9.958 7.288 ( 28.962 -8.271 -0.000) 30.120 8.158 ( 15.249 -6.928 -0.000) 16.749 8.447 ( 10.832 -29.240 -0.000) 31.182 9.031 ( 3.732 -22.221 -0.000) 22.532 10.090 ( 32.226 5.117 -0.000) 32.630 10.199 ( 17.709 4.334 -0.000) 18.232 10.394 ( -2.868 8.559 0.000) 9.027 11.212 ( -1.523 4.985 0.000) 5.212 11.371 ( -9.415 7.602 0.000) 12.101 11.889 ( -16.456 -5.756 0.000) 17.433 11.934 ( 4.163 -8.330 -0.000) 9.312 12.122 ( -9.194 -2.911 0.000) 9.644 13.166 ( 9.281 9.237 -0.000) 13.094 13.785 ( 0.175 -8.179 -0.000) 8.181 16.443 ( 11.024 -8.928 -0.000) 14.186 16.625 ( 4.252 -11.267 -0.000) 12.043 ======================= Grid point 285 (106/126) ======================= q-point: ( 0.23 0.77 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.449 ( -2.820 2.820 0.000) 3.988 2.449 ( -2.820 2.820 0.000) 3.988 3.403 ( 10.626 -11.119 0.000) 15.380 3.403 ( 11.119 -10.626 0.000) 15.380 4.027 ( -3.398 -10.535 0.000) 11.070 4.027 ( 10.535 3.398 0.000) 11.070 5.016 ( 2.311 -6.905 0.000) 7.281 5.016 ( 6.905 -2.311 0.000) 7.281 7.765 ( 6.627 -32.817 -0.000) 33.479 7.765 ( 32.817 -6.627 -0.000) 33.479 8.645 ( 7.735 -21.527 0.000) 22.874 8.645 ( 21.527 -7.735 0.000) 22.874 10.382 ( -9.110 1.886 0.000) 9.303 10.382 ( -1.886 9.110 0.000) 9.303 10.962 ( 2.035 -30.377 -0.000) 30.446 10.962 ( 30.377 -2.035 -0.000) 30.446 11.498 ( -18.005 3.601 0.000) 18.362 11.498 ( -3.601 18.005 0.000) 18.362 11.927 ( -0.783 -1.574 0.000) 1.758 11.927 ( 1.574 0.783 0.000) 1.758 13.532 ( -5.713 -10.244 -0.000) 11.729 13.532 ( 10.244 5.713 -0.000) 11.729 16.501 ( 10.661 -11.733 0.000) 15.853 16.501 ( 11.733 -10.661 0.000) 15.853 ======================= Grid point 317 (107/126) ======================= q-point: (-0.35 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.668 ( -0.000 0.819 -22.126) 22.141 1.786 ( -0.000 -10.684 -20.154) 22.811 2.766 ( -0.000 -16.573 -30.976) 35.131 3.178 ( 0.000 -5.088 7.422) 8.999 3.216 ( -0.000 -8.250 3.138) 8.826 3.635 ( 0.000 3.933 0.292) 3.944 3.818 ( -0.000 -4.644 2.090) 5.093 5.419 ( 0.000 -0.712 22.226) 22.237 6.308 ( 0.000 -3.953 6.458) 7.572 6.494 ( -0.000 -20.640 8.507) 22.325 7.352 ( -0.000 -1.499 -11.006) 11.108 7.510 ( -0.000 -15.704 -9.300) 18.251 8.950 ( 0.000 0.672 7.185) 7.216 9.262 ( -0.000 -27.380 4.399) 27.732 11.142 ( 0.000 21.335 5.830) 22.118 11.604 ( -0.000 -2.110 0.067) 2.111 11.774 ( 0.000 -4.335 8.803) 9.813 12.064 ( 0.000 7.876 13.175) 15.349 12.316 ( 0.000 -1.268 4.450) 4.627 12.319 ( 0.000 -2.744 11.425) 11.750 13.223 ( -0.000 2.471 -4.804) 5.402 13.297 ( -0.000 -4.729 -4.015) 6.203 14.965 ( -0.000 -6.571 -21.489) 22.471 16.323 ( 0.000 -5.985 11.851) 13.277 ======================= Grid point 328 (108/126) ======================= q-point: (-0.54 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.184 ( -0.000 -4.729 -23.097) 23.576 2.576 ( -0.000 -9.959 -7.771) 12.632 3.069 ( 0.000 0.571 9.343) 9.361 3.374 ( -0.000 -9.748 4.264) 10.640 3.495 ( 0.000 2.150 8.760) 9.020 4.084 ( -0.000 -12.034 -14.843) 19.109 4.437 ( -0.000 -18.841 -3.774) 19.215 5.248 ( 0.000 -12.001 14.087) 18.506 6.460 ( -0.000 -7.385 3.763) 8.289 7.574 ( -0.000 -36.411 4.582) 36.699 7.620 ( -0.000 -1.219 -7.573) 7.670 8.475 ( -0.000 -23.737 -2.573) 23.876 8.794 ( 0.000 -0.171 5.183) 5.186 10.349 ( 0.000 12.065 -7.502) 14.207 10.556 ( -0.000 -9.943 1.278) 10.025 11.257 ( 0.000 3.689 6.931) 7.851 11.725 ( 0.000 9.799 -5.201) 11.094 11.733 ( -0.000 -4.415 0.847) 4.495 12.220 ( 0.000 -5.276 15.152) 16.045 12.388 ( -0.000 -4.647 0.878) 4.729 13.094 ( 0.000 7.036 -1.946) 7.300 13.591 ( -0.000 -5.591 -1.352) 5.752 15.814 ( -0.000 -16.224 -11.032) 19.620 16.427 ( 0.000 -10.236 8.367) 13.220 ======================= Grid point 329 (109/126) ======================= q-point: (-0.54 -0.26 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.106 ( -1.076 -0.979 -21.950) 21.998 2.424 ( 6.880 -11.216 -13.349) 18.744 3.037 ( 1.574 -2.383 13.779) 14.072 3.137 ( -1.512 -9.416 6.936) 11.792 3.629 ( 6.095 2.832 -0.970) 6.790 3.909 ( 3.320 -9.379 -5.756) 11.494 4.099 ( 7.947 -19.269 -16.005) 26.280 5.054 ( 2.491 -7.819 21.725) 23.223 6.505 ( 18.209 -6.612 4.063) 19.794 6.915 ( 3.457 -30.812 4.961) 31.400 7.721 ( 11.779 -2.167 -7.095) 13.921 8.051 ( 2.819 -19.918 -3.377) 20.398 9.171 ( 34.026 -0.751 2.559) 34.130 9.979 ( 2.009 -38.317 -2.206) 38.433 10.708 ( -2.145 16.540 -3.561) 17.054 11.209 ( -14.759 5.223 9.310) 18.215 11.762 ( 5.612 1.892 4.120) 7.215 11.877 ( -0.097 2.299 0.875) 2.462 12.100 ( -2.998 1.251 9.203) 9.759 12.225 ( -7.177 -2.543 1.695) 7.801 13.271 ( 5.174 4.508 -1.767) 7.086 13.459 ( -1.062 -7.018 -1.480) 7.250 15.601 ( 6.438 -11.064 -16.436) 20.833 16.249 ( 3.159 -8.846 12.965) 16.010 ======================= Grid point 339 (110/126) ======================= q-point: ( 0.27 -0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.596 ( 0.000 2.261 0.000) 2.261 2.750 ( 0.000 4.376 0.000) 4.376 2.969 ( -0.000 -3.333 -0.000) 3.333 2.997 ( 0.000 13.475 0.000) 13.475 3.696 ( -0.000 -5.885 -0.000) 5.885 4.735 ( -0.000 -8.763 -0.000) 8.763 4.814 ( -0.000 -0.596 -0.000) 0.596 5.610 ( -0.000 -6.417 -0.000) 6.417 6.660 ( -0.000 -3.620 -0.000) 3.620 7.671 ( 0.000 2.918 0.000) 2.918 8.811 ( -0.000 -3.086 -0.000) 3.086 8.922 ( -0.000 -24.414 -0.000) 24.414 9.273 ( -0.000 -2.289 -0.000) 2.289 10.099 ( -0.000 -11.794 -0.000) 11.794 10.224 ( 0.000 11.570 0.000) 11.570 11.110 ( 0.000 8.000 0.000) 8.000 11.487 ( 0.000 8.888 0.000) 8.888 11.912 ( -0.000 -4.104 -0.000) 4.104 12.332 ( -0.000 -8.544 -0.000) 8.544 12.588 ( -0.000 -4.841 -0.000) 4.841 12.778 ( 0.000 8.440 0.000) 8.440 13.794 ( -0.000 -3.967 -0.000) 3.967 16.305 ( 0.000 0.295 0.000) 0.295 16.739 ( -0.000 -5.412 -0.000) 5.412 ======================= Grid point 340 (111/126) ======================= q-point: (-0.73 -0.27 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.580 ( -3.563 0.493 0.000) 3.597 2.626 ( -7.814 -0.173 0.000) 7.815 3.075 ( 12.566 -7.370 -0.000) 14.568 3.294 ( 5.284 8.011 0.000) 9.597 3.577 ( 3.881 -8.816 -0.000) 9.633 4.481 ( -2.659 -12.674 -0.000) 12.950 4.747 ( 2.340 -4.761 -0.000) 5.305 5.342 ( -4.491 -12.172 -0.000) 12.974 6.779 ( 19.757 -7.457 -0.000) 21.117 7.845 ( 12.786 -0.205 -0.000) 12.788 8.316 ( 3.534 -35.638 -0.000) 35.813 8.966 ( 3.666 -20.278 -0.000) 20.607 9.201 ( 35.974 -3.330 -0.000) 36.128 10.143 ( 0.890 10.644 0.000) 10.681 10.448 ( -2.219 10.901 0.000) 11.124 11.229 ( -0.550 1.593 0.000) 1.685 11.562 ( -7.998 8.489 0.000) 11.663 11.858 ( 3.225 -5.839 -0.000) 6.670 12.107 ( -5.603 -8.052 -0.000) 9.810 12.353 ( -11.464 -3.567 0.000) 12.006 13.011 ( 5.576 8.663 0.000) 10.302 13.746 ( 2.925 -5.943 -0.000) 6.624 16.261 ( 6.499 -9.786 -0.000) 11.748 16.580 ( 0.759 -10.884 -0.000) 10.910 ======================= Grid point 342 (112/126) ======================= q-point: (-0.73 -0.27 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.514 ( -3.466 0.865 0.000) 3.572 2.514 ( -3.464 0.865 0.000) 3.571 3.140 ( 12.509 -9.333 -0.000) 15.607 3.270 ( 3.745 -13.094 -0.000) 13.619 3.759 ( 12.406 5.799 -0.000) 13.695 4.138 ( -4.439 -13.747 -0.000) 14.446 4.802 ( 10.491 -2.754 -0.000) 10.846 5.026 ( -0.387 -13.306 -0.000) 13.312 7.118 ( 29.569 -8.107 -0.000) 30.660 7.645 ( 5.252 -34.755 -0.000) 35.149 8.183 ( 20.817 -4.049 -0.000) 21.208 8.557 ( 3.381 -23.223 -0.000) 23.468 10.102 ( 48.326 -2.327 -0.000) 48.382 10.416 ( -0.281 14.818 0.000) 14.821 10.520 ( -3.934 1.187 0.000) 4.109 10.981 ( -4.026 -23.895 -0.000) 24.232 11.611 ( -6.488 12.106 0.000) 13.735 11.813 ( -11.758 -1.905 0.000) 11.911 11.862 ( 3.033 2.591 -0.000) 3.989 12.063 ( -9.941 -2.884 0.000) 10.351 13.326 ( 9.403 6.468 -0.000) 11.413 13.609 ( -1.819 -9.087 -0.000) 9.267 16.237 ( 12.089 -9.884 -0.000) 15.615 16.364 ( 4.253 -13.948 -0.000) 14.582 ======================= Grid point 376 (113/126) ======================= q-point: (-0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.671 ( -0.000 -0.000 -21.949) 21.949 1.671 ( -0.000 -0.000 -21.949) 21.949 2.580 ( -0.000 -0.000 -40.215) 40.215 3.124 ( 0.000 0.000 7.662) 7.662 3.124 ( 0.000 0.000 7.662) 7.662 3.692 ( 0.000 0.000 3.387) 3.387 3.779 ( 0.000 0.000 2.796) 2.796 5.413 ( 0.000 0.000 23.718) 23.718 6.267 ( 0.000 0.000 6.582) 6.582 6.267 ( 0.000 0.000 6.582) 6.582 7.336 ( -0.000 -0.000 -11.317) 11.317 7.336 ( -0.000 -0.000 -11.317) 11.317 8.957 ( 0.000 0.000 7.401) 7.401 8.957 ( 0.000 0.000 7.401) 7.401 11.505 ( 0.000 0.000 15.538) 15.538 11.583 ( -0.000 -0.000 -0.171) 0.171 11.583 ( -0.000 -0.000 -0.171) 0.171 12.148 ( 0.000 0.000 21.640) 21.640 12.303 ( 0.000 0.000 4.849) 4.849 12.303 ( 0.000 0.000 4.849) 4.849 13.249 ( -0.000 -0.000 -4.955) 4.955 13.249 ( -0.000 -0.000 -4.955) 4.955 14.900 ( -0.000 -0.000 -22.439) 22.439 16.255 ( 0.000 0.000 10.895) 10.895 ======================= Grid point 387 (114/126) ======================= q-point: (-0.49 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.119 ( -0.000 -1.886 -23.048) 23.125 2.348 ( -0.000 -11.678 -11.314) 16.260 3.015 ( 0.000 -4.742 12.627) 13.488 3.178 ( -0.000 -9.151 6.198) 11.052 3.552 ( 0.000 3.195 0.929) 3.327 3.849 ( -0.000 -11.224 -17.965) 21.184 4.036 ( -0.000 -19.077 -6.460) 20.141 5.029 ( 0.000 -9.050 22.711) 24.447 6.313 ( -0.000 -6.798 3.902) 7.838 6.880 ( -0.000 -30.997 5.147) 31.421 7.590 ( -0.000 -1.560 -8.340) 8.485 8.025 ( -0.000 -20.051 -4.457) 20.540 8.796 ( 0.000 0.285 6.042) 6.049 9.960 ( -0.000 -38.222 -2.446) 38.300 10.727 ( 0.000 18.221 -3.616) 18.576 11.415 ( 0.000 9.510 13.149) 16.228 11.654 ( -0.000 -3.270 0.453) 3.301 11.877 ( 0.000 3.009 -0.452) 3.042 12.134 ( 0.000 -1.465 11.229) 11.324 12.304 ( -0.000 -3.533 1.621) 3.887 13.218 ( 0.000 5.117 -2.318) 5.617 13.468 ( -0.000 -6.185 -1.678) 6.408 15.533 ( -0.000 -10.795 -16.410) 19.642 16.218 ( 0.000 -9.662 12.714) 15.969 ======================= Grid point 388 (115/126) ======================= q-point: (-0.49 -0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.094 ( 0.730 -0.730 -19.135) 19.163 2.224 ( 7.732 -7.732 -14.756) 18.367 2.971 ( 2.798 -2.798 5.950) 7.145 3.023 ( 1.838 -1.838 11.626) 11.913 3.654 ( 2.242 -2.242 -2.551) 4.070 3.733 ( 12.994 -12.994 -28.917) 34.261 3.782 ( 3.439 -3.439 3.350) 5.906 4.933 ( 4.011 -4.011 27.372) 27.954 6.390 ( 10.765 -10.765 4.160) 15.782 6.408 ( 11.788 -11.788 4.825) 17.356 7.667 ( 5.421 -5.421 -7.941) 11.038 7.731 ( 8.451 -8.451 -5.983) 13.366 9.117 ( 14.780 -14.780 1.647) 20.966 9.231 ( 19.071 -19.071 5.647) 27.556 11.002 ( -10.332 10.332 -3.122) 14.941 11.350 ( -9.461 9.461 7.858) 15.517 11.799 ( 1.754 -1.754 8.395) 8.754 11.800 ( 4.745 -4.745 4.502) 8.081 12.183 ( -2.233 2.233 2.603) 4.093 12.200 ( -1.919 1.919 2.963) 4.017 13.339 ( 0.905 -0.905 -2.159) 2.510 13.341 ( 1.006 -1.006 -2.203) 2.623 15.433 ( 5.608 -5.608 -18.772) 20.379 16.107 ( 4.762 -4.762 14.406) 15.902 ======================= Grid point 398 (116/126) ======================= q-point: (-0.68 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.618 ( -0.000 -0.183 -0.000) 0.183 2.767 ( -0.000 -2.485 -0.000) 2.485 2.884 ( -0.000 -4.704 -0.000) 4.704 3.239 ( 0.000 10.453 0.000) 10.453 3.539 ( -0.000 -9.416 -0.000) 9.416 4.508 ( -0.000 -12.986 -0.000) 12.986 4.725 ( -0.000 -7.740 -0.000) 7.740 5.400 ( -0.000 -14.108 -0.000) 14.108 6.561 ( -0.000 -6.098 -0.000) 6.098 7.707 ( 0.000 0.705 0.000) 0.705 8.281 ( -0.000 -36.112 -0.000) 36.112 8.760 ( -0.000 -1.858 -0.000) 1.858 8.974 ( -0.000 -22.328 -0.000) 22.328 10.134 ( 0.000 11.005 0.000) 11.005 10.473 ( 0.000 11.274 0.000) 11.274 11.235 ( 0.000 1.805 0.000) 1.805 11.654 ( 0.000 7.797 0.000) 7.797 11.818 ( -0.000 -4.845 -0.000) 4.845 12.160 ( -0.000 -8.101 -0.000) 8.101 12.485 ( -0.000 -5.265 -0.000) 5.265 12.953 ( 0.000 8.500 0.000) 8.500 13.708 ( -0.000 -4.542 -0.000) 4.542 16.193 ( -0.000 -10.227 -0.000) 10.227 16.575 ( -0.000 -10.749 -0.000) 10.749 ======================= Grid point 400 (117/126) ======================= q-point: (-0.68 -0.32 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.567 ( -1.687 -1.864 -0.000) 2.514 2.595 ( -4.251 -2.818 0.000) 5.100 2.914 ( 9.359 -7.655 -0.000) 12.091 3.262 ( -2.678 -10.678 -0.000) 11.009 3.540 ( 8.916 5.135 -0.000) 10.289 4.205 ( -2.201 -14.079 -0.000) 14.250 4.611 ( 7.609 -7.979 -0.000) 11.026 5.042 ( -1.145 -16.921 -0.000) 16.959 6.617 ( 18.490 -8.090 -0.000) 20.182 7.559 ( 3.023 -36.205 -0.000) 36.331 7.836 ( 12.503 -1.974 -0.000) 12.658 8.509 ( 1.339 -22.699 -0.000) 22.738 9.163 ( 38.581 -1.234 -0.000) 38.600 10.425 ( -0.291 16.244 0.000) 16.247 10.553 ( -0.225 -6.563 -0.000) 6.567 11.103 ( -6.437 -9.287 -0.000) 11.300 11.714 ( -2.485 2.378 0.000) 3.440 11.819 ( 0.592 6.029 0.000) 6.058 11.969 ( -4.402 -5.647 -0.000) 7.160 12.277 ( -9.249 -3.758 0.000) 9.983 13.170 ( 5.489 6.947 0.000) 8.854 13.616 ( 0.631 -6.870 -0.000) 6.899 16.033 ( 7.466 -11.073 -0.000) 13.355 16.319 ( 0.758 -14.295 -0.000) 14.316 ======================= Grid point 402 (118/126) ======================= q-point: ( 0.32 0.68 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.523 ( 0.145 -0.146 0.000) 0.206 2.523 ( 0.146 -0.145 0.000) 0.206 3.003 ( 6.087 -9.097 0.000) 10.946 3.003 ( 9.097 -6.087 0.000) 10.946 3.865 ( -2.630 -10.955 0.000) 11.267 3.865 ( 10.955 2.630 0.000) 11.267 4.735 ( 7.597 -10.793 0.000) 13.198 4.735 ( 10.793 -7.597 0.000) 13.198 6.968 ( 6.598 -30.273 -0.000) 30.984 6.968 ( 30.273 -6.598 -0.000) 30.984 8.119 ( 3.947 -17.870 0.000) 18.301 8.119 ( 17.870 -3.947 0.000) 18.301 10.045 ( 3.510 -43.887 -0.000) 44.027 10.045 ( 43.887 -3.510 -0.000) 44.027 10.747 ( -14.510 3.610 0.000) 14.952 10.747 ( -3.610 14.510 0.000) 14.952 11.786 ( -5.374 -1.550 0.000) 5.593 11.786 ( 1.550 5.374 0.000) 5.593 12.015 ( -10.474 -1.457 0.000) 10.575 12.015 ( 1.457 10.474 0.000) 10.575 13.427 ( -3.556 -8.385 -0.000) 9.108 13.427 ( 8.385 3.556 -0.000) 9.108 16.083 ( 7.928 -10.186 0.000) 12.908 16.083 ( 10.186 -7.928 0.000) 12.908 ======================= Grid point 447 (119/126) ======================= q-point: (-0.45 -0.35 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.083 ( -0.000 -2.165 -18.096) 18.225 2.138 ( -0.000 -8.158 -13.902) 16.119 2.944 ( 0.000 -0.793 8.050) 8.089 3.022 ( 0.000 -5.710 7.342) 9.301 3.534 ( -0.000 -11.312 -23.360) 25.955 3.655 ( -0.000 -1.002 -9.188) 9.242 3.768 ( -0.000 -6.628 2.503) 7.085 4.893 ( 0.000 -4.371 29.308) 29.632 6.199 ( 0.000 -4.079 3.972) 5.693 6.360 ( -0.000 -19.079 4.630) 19.633 7.562 ( -0.000 -1.037 -8.823) 8.884 7.687 ( -0.000 -12.549 -7.182) 14.459 8.803 ( 0.000 0.279 6.541) 6.547 9.174 ( -0.000 -33.396 3.821) 33.614 11.099 ( 0.000 17.182 -1.957) 17.293 11.571 ( 0.000 4.796 12.634) 13.513 11.603 ( -0.000 -1.715 0.065) 1.716 11.816 ( 0.000 -6.649 7.875) 10.307 12.182 ( 0.000 3.969 3.436) 5.250 12.248 ( 0.000 -1.899 2.234) 2.932 13.298 ( -0.000 2.695 -2.541) 3.705 13.363 ( -0.000 -3.672 -2.336) 4.352 15.375 ( -0.000 -5.079 -19.052) 19.718 16.059 ( 0.000 -5.547 14.242) 15.284 ======================= Grid point 458 (120/126) ======================= q-point: (-0.64 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.583 ( -0.000 -3.454 -0.000) 3.454 2.660 ( -0.000 -7.735 -0.000) 7.735 2.796 ( -0.000 -3.476 -0.000) 3.476 3.326 ( -0.000 -11.169 -0.000) 11.169 3.421 ( 0.000 7.478 0.000) 7.478 4.227 ( -0.000 -14.261 -0.000) 14.261 4.527 ( -0.000 -10.884 -0.000) 10.884 5.058 ( -0.000 -18.950 -0.000) 18.950 6.421 ( -0.000 -7.456 -0.000) 7.456 7.528 ( -0.000 -36.954 -0.000) 36.954 7.705 ( -0.000 -0.729 -0.000) 0.729 8.501 ( -0.000 -22.956 -0.000) 22.956 8.734 ( -0.000 -0.757 -0.000) 0.757 10.427 ( 0.000 16.905 0.000) 16.905 10.553 ( -0.000 -9.531 -0.000) 9.531 11.179 ( -0.000 -2.660 -0.000) 2.660 11.724 ( -0.000 -4.268 -0.000) 4.268 11.825 ( 0.000 9.126 0.000) 9.126 12.012 ( -0.000 -6.458 -0.000) 6.458 12.379 ( -0.000 -4.993 -0.000) 4.993 13.114 ( 0.000 7.258 0.000) 7.258 13.606 ( -0.000 -5.599 -0.000) 5.599 15.954 ( -0.000 -11.631 -0.000) 11.631 16.314 ( -0.000 -14.415 -0.000) 14.415 ======================= Grid point 460 (121/126) ======================= q-point: (-0.64 -0.36 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.497 ( 1.931 -5.172 -0.000) 5.521 2.503 ( 1.887 -6.339 -0.000) 6.614 2.816 ( 5.791 -0.941 -0.000) 5.867 3.030 ( -4.721 -10.572 -0.000) 11.579 3.645 ( 8.690 4.374 -0.000) 9.728 3.929 ( -2.067 -12.590 -0.000) 12.758 4.452 ( 11.660 -7.046 -0.000) 13.623 4.679 ( 1.869 -18.221 -0.000) 18.317 6.463 ( 18.199 -6.805 -0.000) 19.430 6.864 ( 3.582 -30.869 -0.000) 31.076 7.801 ( 11.291 -1.598 -0.000) 11.404 8.082 ( 1.121 -18.753 -0.000) 18.786 9.144 ( 37.742 -0.723 -0.000) 37.749 10.000 ( 1.532 -42.215 -0.000) 42.242 10.782 ( -1.448 18.441 0.000) 18.498 11.075 ( -14.257 3.683 0.000) 14.725 11.721 ( 4.658 0.415 -0.000) 4.676 11.864 ( -2.501 -5.185 -0.000) 5.757 12.006 ( -0.140 9.452 0.000) 9.453 12.209 ( -7.418 -2.838 0.000) 7.942 13.290 ( 4.741 4.772 0.000) 6.727 13.474 ( -1.237 -6.756 -0.000) 6.868 15.858 ( 8.300 -5.719 -0.000) 10.080 16.027 ( 1.093 -13.739 -0.000) 13.782 ======================= Grid point 508 (122/126) ======================= q-point: (-0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.050 ( -0.000 -0.000 -14.898) 14.898 2.050 ( -0.000 -0.000 -14.898) 14.898 2.962 ( 0.000 0.000 7.701) 7.701 2.962 ( 0.000 0.000 7.701) 7.701 3.364 ( -0.000 -0.000 -35.875) 35.875 3.663 ( -0.000 -0.000 -2.228) 2.228 3.713 ( 0.000 0.000 3.476) 3.476 4.849 ( 0.000 0.000 31.597) 31.597 6.157 ( 0.000 0.000 3.992) 3.992 6.157 ( 0.000 0.000 3.992) 3.992 7.551 ( -0.000 -0.000 -8.988) 8.988 7.551 ( -0.000 -0.000 -8.988) 8.988 8.806 ( 0.000 0.000 6.703) 6.703 8.806 ( 0.000 0.000 6.703) 6.703 11.328 ( 0.000 0.000 1.789) 1.789 11.585 ( -0.000 -0.000 -0.091) 0.091 11.585 ( -0.000 -0.000 -0.091) 0.091 11.729 ( 0.000 0.000 18.857) 18.857 12.229 ( 0.000 0.000 2.470) 2.470 12.229 ( 0.000 0.000 2.470) 2.470 13.326 ( -0.000 -0.000 -2.616) 2.616 13.326 ( -0.000 -0.000 -2.616) 2.616 15.323 ( -0.000 -0.000 -19.477) 19.477 16.002 ( 0.000 0.000 14.065) 14.065 ======================= Grid point 521 (123/126) ======================= q-point: (-0.59 -0.41 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.473 ( -0.000 -7.291 -0.000) 7.291 2.475 ( -0.000 -9.799 -0.000) 9.799 2.762 ( 0.000 0.503 0.000) 0.503 3.104 ( -0.000 -10.239 -0.000) 10.239 3.544 ( 0.000 4.743 0.000) 4.743 3.950 ( -0.000 -12.540 -0.000) 12.540 4.321 ( -0.000 -8.604 -0.000) 8.604 4.660 ( -0.000 -19.490 -0.000) 19.490 6.272 ( -0.000 -6.835 -0.000) 6.835 6.827 ( -0.000 -31.008 -0.000) 31.008 7.684 ( -0.000 -1.219 -0.000) 1.219 8.072 ( -0.000 -18.786 -0.000) 18.786 8.727 ( -0.000 -0.093 -0.000) 0.093 9.984 ( -0.000 -41.425 -0.000) 41.425 10.797 ( 0.000 18.953 0.000) 18.953 11.249 ( 0.000 6.877 0.000) 6.877 11.649 ( -0.000 -3.047 -0.000) 3.047 11.890 ( -0.000 -5.985 -0.000) 5.985 12.008 ( 0.000 8.431 0.000) 8.431 12.288 ( -0.000 -3.900 -0.000) 3.900 13.242 ( 0.000 5.265 0.000) 5.265 13.485 ( -0.000 -5.888 -0.000) 5.888 15.770 ( -0.000 -6.028 -0.000) 6.028 16.019 ( -0.000 -13.908 -0.000) 13.908 ======================= Grid point 523 (124/126) ======================= q-point: ( 0.41 0.59 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.370 ( 5.947 -6.011 0.000) 8.455 2.370 ( 6.011 -5.947 0.000) 8.455 2.866 ( -4.658 -5.297 -0.000) 7.053 2.866 ( 5.297 4.658 -0.000) 7.053 3.712 ( -1.481 -7.547 0.000) 7.691 3.712 ( 7.547 1.481 0.000) 7.691 4.344 ( 7.627 -9.233 0.000) 11.976 4.344 ( 9.233 -7.627 0.000) 11.976 6.353 ( 3.888 -18.443 -0.000) 18.849 6.353 ( 18.443 -3.888 -0.000) 18.849 7.775 ( 1.287 -10.548 -0.000) 10.626 7.775 ( 10.548 -1.287 -0.000) 10.626 9.134 ( 0.573 -36.439 -0.000) 36.444 9.134 ( 36.439 -0.573 -0.000) 36.444 11.145 ( -13.522 5.532 0.000) 14.609 11.145 ( -5.532 13.522 0.000) 14.609 11.737 ( -0.739 -7.523 -0.000) 7.559 11.737 ( 7.523 0.739 -0.000) 7.559 12.165 ( -5.737 -1.433 0.000) 5.913 12.165 ( 1.433 5.737 0.000) 5.913 13.363 ( -2.386 -3.839 -0.000) 4.521 13.363 ( 3.839 2.386 -0.000) 4.521 15.792 ( 4.229 -5.783 0.000) 7.164 15.792 ( 5.783 -4.229 0.000) 7.164 ======================= Grid point 583 (125/126) ======================= q-point: (-0.55 -0.45 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.295 ( -0.000 -7.066 -0.000) 7.066 2.309 ( -0.000 -7.730 -0.000) 7.730 2.813 ( 0.000 3.853 0.000) 3.853 2.932 ( -0.000 -6.232 -0.000) 6.232 3.618 ( 0.000 2.623 0.000) 2.623 3.736 ( -0.000 -8.105 -0.000) 8.105 4.196 ( -0.000 -3.722 -0.000) 3.722 4.310 ( -0.000 -13.691 -0.000) 13.691 6.158 ( -0.000 -4.093 -0.000) 4.093 6.313 ( -0.000 -18.652 -0.000) 18.652 7.661 ( -0.000 -0.862 -0.000) 0.862 7.765 ( -0.000 -10.849 -0.000) 10.849 8.727 ( 0.000 0.097 0.000) 0.097 9.131 ( -0.000 -36.340 -0.000) 36.340 11.170 ( 0.000 17.168 0.000) 17.168 11.374 ( 0.000 4.657 0.000) 4.657 11.602 ( -0.000 -1.560 -0.000) 1.560 11.747 ( -0.000 -8.478 -0.000) 8.478 12.150 ( 0.000 5.138 0.000) 5.138 12.226 ( -0.000 -2.131 -0.000) 2.131 13.324 ( 0.000 2.770 0.000) 2.770 13.387 ( -0.000 -3.420 -0.000) 3.420 15.701 ( -0.000 -1.436 -0.000) 1.436 15.782 ( -0.000 -8.721 -0.000) 8.721 ======================= Grid point 646 (126/126) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 8.27e-07 8.27e-07 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.219 ( 0.000 0.000 0.000) 0.000 2.219 ( 0.000 0.000 0.000) 0.000 2.866 ( -0.000 -0.000 -0.000) 0.000 2.866 ( -0.000 -0.000 -0.000) 0.000 3.647 ( -0.000 -0.000 -3.042) 3.042 3.647 ( 0.000 0.000 3.042) 3.042 4.161 ( -0.000 -0.000 -35.661) 35.661 4.161 ( 0.000 0.000 35.661) 35.661 6.115 ( -0.000 -0.000 -0.000) 0.000 6.115 ( -0.000 -0.000 -0.000) 0.000 7.652 ( -0.000 -0.000 -0.000) 0.000 7.652 ( -0.000 -0.000 -0.000) 0.000 8.729 ( -0.000 -0.000 -0.000) 0.000 8.729 ( -0.000 -0.000 -0.000) 0.000 11.423 ( -0.000 -0.000 -10.616) 10.616 11.423 ( 0.000 0.000 10.616) 10.616 11.586 ( -0.000 -0.000 -0.000) 0.000 11.586 ( -0.000 -0.000 -0.000) 0.000 12.204 ( -0.000 -0.000 -0.000) 0.000 12.204 ( -0.000 -0.000 -0.000) 0.000 13.353 ( -0.000 -0.000 -0.000) 0.000 13.353 ( -0.000 -0.000 -0.000) 0.000 15.690 ( -0.000 -0.000 -16.825) 16.825 15.690 ( 0.000 0.000 16.825) 16.825 =================== 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 3/29040 10.0 16423.114 16423.114 12753.161 0.000 -0.000 0.000 3/29040 20.0 1033.236 1033.236 716.750 0.000 -0.000 0.000 3/29040 30.0 313.175 313.175 237.224 0.000 -0.000 0.000 3/29040 40.0 166.577 166.577 140.389 0.000 -0.000 0.000 3/29040 50.0 111.162 111.162 100.579 0.000 -0.000 0.000 3/29040 60.0 82.555 82.555 77.705 0.000 -0.000 0.000 3/29040 70.0 65.074 65.074 62.383 0.000 -0.000 0.000 3/29040 80.0 53.319 53.319 51.375 0.000 -0.000 0.000 3/29040 90.0 44.933 44.933 43.177 0.000 -0.000 0.000 3/29040 100.0 38.702 38.702 36.926 0.000 -0.000 0.000 3/29040 110.0 33.926 33.926 32.068 0.000 -0.000 0.000 3/29040 120.0 30.169 30.169 28.227 0.000 -0.000 0.000 3/29040 130.0 27.152 27.152 25.141 0.000 -0.000 0.000 3/29040 140.0 24.681 24.681 22.624 0.000 -0.000 0.000 3/29040 150.0 22.626 22.626 20.544 0.000 -0.000 0.000 3/29040 160.0 20.892 20.892 18.801 0.000 -0.000 0.000 3/29040 170.0 19.410 19.410 17.325 0.000 -0.000 0.000 3/29040 180.0 18.129 18.129 16.061 0.000 -0.000 0.000 3/29040 190.0 17.012 17.012 14.968 0.000 -0.000 0.000 3/29040 200.0 16.028 16.028 14.015 0.000 -0.000 0.000 3/29040 210.0 15.156 15.156 13.177 0.000 -0.000 0.000 3/29040 220.0 14.376 14.376 12.435 0.000 -0.000 0.000 3/29040 230.0 13.676 13.676 11.773 0.000 -0.000 0.000 3/29040 240.0 13.042 13.042 11.180 0.000 -0.000 0.000 3/29040 250.0 12.467 12.467 10.645 0.000 -0.000 0.000 3/29040 260.0 11.942 11.942 10.160 0.000 -0.000 0.000 3/29040 270.0 11.461 11.461 9.718 0.000 -0.000 0.000 3/29040 280.0 11.018 11.018 9.315 0.000 -0.000 0.000 3/29040 290.0 10.609 10.609 8.944 0.000 -0.000 0.000 3/29040 300.0 10.230 10.230 8.603 0.000 -0.000 0.000 3/29040 310.0 9.877 9.877 8.287 0.000 -0.000 0.000 3/29040 320.0 9.549 9.549 7.995 0.000 -0.000 0.000 3/29040 330.0 9.243 9.243 7.723 0.000 -0.000 0.000 3/29040 340.0 8.956 8.956 7.469 0.000 -0.000 0.000 3/29040 350.0 8.687 8.687 7.232 0.000 -0.000 0.000 3/29040 360.0 8.434 8.434 7.010 0.000 -0.000 0.000 3/29040 370.0 8.195 8.195 6.802 0.000 -0.000 0.000 3/29040 380.0 7.970 7.970 6.606 0.000 -0.000 0.000 3/29040 390.0 7.757 7.757 6.421 0.000 -0.000 0.000 3/29040 400.0 7.555 7.555 6.247 0.000 -0.000 0.000 3/29040 410.0 7.364 7.364 6.082 0.000 -0.000 0.000 3/29040 420.0 7.182 7.182 5.926 0.000 -0.000 0.000 3/29040 430.0 7.010 7.010 5.778 0.000 -0.000 0.000 3/29040 440.0 6.845 6.845 5.637 0.000 -0.000 0.000 3/29040 450.0 6.688 6.688 5.503 0.000 -0.000 0.000 3/29040 460.0 6.539 6.539 5.375 0.000 -0.000 0.000 3/29040 470.0 6.395 6.395 5.254 0.000 -0.000 0.000 3/29040 480.0 6.259 6.259 5.137 0.000 -0.000 0.000 3/29040 490.0 6.128 6.128 5.026 0.000 -0.000 0.000 3/29040 500.0 6.002 6.002 4.920 0.000 -0.000 0.000 3/29040 510.0 5.881 5.881 4.818 0.000 -0.000 0.000 3/29040 520.0 5.766 5.766 4.721 0.000 -0.000 0.000 3/29040 530.0 5.654 5.654 4.627 0.000 -0.000 0.000 3/29040 540.0 5.548 5.548 4.537 0.000 -0.000 0.000 3/29040 550.0 5.445 5.445 4.451 0.000 -0.000 0.000 3/29040 560.0 5.345 5.345 4.368 0.000 -0.000 0.000 3/29040 570.0 5.250 5.250 4.288 0.000 -0.000 0.000 3/29040 580.0 5.158 5.158 4.211 0.000 -0.000 0.000 3/29040 590.0 5.069 5.069 4.137 0.000 -0.000 0.000 3/29040 600.0 4.983 4.983 4.065 0.000 -0.000 0.000 3/29040 610.0 4.900 4.900 3.996 0.000 -0.000 0.000 3/29040 620.0 4.819 4.819 3.929 0.000 -0.000 0.000 3/29040 630.0 4.742 4.742 3.864 0.000 -0.000 0.000 3/29040 640.0 4.667 4.667 3.802 0.000 -0.000 0.000 3/29040 650.0 4.594 4.594 3.741 0.000 -0.000 0.000 3/29040 660.0 4.523 4.523 3.683 0.000 -0.000 0.000 3/29040 670.0 4.455 4.455 3.626 0.000 -0.000 0.000 3/29040 680.0 4.388 4.388 3.571 0.000 -0.000 0.000 3/29040 690.0 4.324 4.324 3.518 0.000 -0.000 0.000 3/29040 700.0 4.261 4.261 3.466 0.000 -0.000 0.000 3/29040 710.0 4.201 4.201 3.416 0.000 -0.000 0.000 3/29040 720.0 4.142 4.142 3.367 0.000 -0.000 0.000 3/29040 730.0 4.084 4.084 3.320 0.000 -0.000 0.000 3/29040 740.0 4.028 4.028 3.273 0.000 -0.000 0.000 3/29040 750.0 3.974 3.974 3.229 0.000 -0.000 0.000 3/29040 760.0 3.921 3.921 3.185 0.000 -0.000 0.000 3/29040 770.0 3.870 3.870 3.143 0.000 -0.000 0.000 3/29040 780.0 3.820 3.820 3.102 0.000 -0.000 0.000 3/29040 790.0 3.771 3.771 3.061 0.000 -0.000 0.000 3/29040 800.0 3.723 3.723 3.022 0.000 -0.000 0.000 3/29040 810.0 3.677 3.677 2.984 0.000 -0.000 0.000 3/29040 820.0 3.632 3.632 2.947 0.000 -0.000 0.000 3/29040 830.0 3.587 3.587 2.911 0.000 -0.000 0.000 3/29040 840.0 3.544 3.544 2.875 0.000 -0.000 0.000 3/29040 850.0 3.502 3.502 2.841 0.000 -0.000 0.000 3/29040 860.0 3.461 3.461 2.807 0.000 -0.000 0.000 3/29040 870.0 3.421 3.421 2.774 0.000 -0.000 0.000 3/29040 880.0 3.382 3.382 2.742 0.000 -0.000 0.000 3/29040 890.0 3.344 3.344 2.711 0.000 -0.000 0.000 3/29040 900.0 3.306 3.306 2.680 0.000 -0.000 0.000 3/29040 910.0 3.270 3.270 2.650 0.000 -0.000 0.000 3/29040 920.0 3.234 3.234 2.621 0.000 -0.000 0.000 3/29040 930.0 3.199 3.199 2.592 0.000 -0.000 0.000 3/29040 940.0 3.165 3.165 2.564 0.000 -0.000 0.000 3/29040 950.0 3.131 3.131 2.537 0.000 -0.000 0.000 3/29040 960.0 3.098 3.098 2.510 0.000 -0.000 0.000 3/29040 970.0 3.066 3.066 2.484 0.000 -0.000 0.000 3/29040 980.0 3.035 3.035 2.458 0.000 -0.000 0.000 3/29040 990.0 3.004 3.004 2.433 0.000 -0.000 0.000 3/29040 1000.0 2.974 2.974 2.408 0.000 -0.000 0.000 3/29040 Thermal conductivity related properties were written into "kappa-m111110.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:18:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|