----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 19:22:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.142390190000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.142390190000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.387603150000000 Atomic positions (fractional): *1 N 0.50000000000000 0.00000000000000 0.82445771765247 14.007 2 N 0.00000000000000 0.50000000000000 0.17554228234753 14.007 *3 N 0.50000000000000 0.50000000000000 0.50000000000000 14.007 4 N 0.00000000000000 0.00000000000000 0.50000000000000 14.007 *5 Zr 0.00000000000000 0.50000000000000 0.41284024839687 91.224 6 Zr 0.50000000000000 0.00000000000000 0.58715975160313 91.224 *7 Ba 0.50000000000000 0.00000000000000 0.15280219246054 137.327 8 Ba 0.00000000000000 0.50000000000000 0.84719780753946 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.142390190000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.142390190000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.387603150000000 Atomic positions (fractional): *1 N 0.50000000000000 0.00000000000000 0.82445771765247 14.007 > 1 2 N 0.00000000000000 0.50000000000000 0.17554228234753 14.007 > 2 *3 N 0.50000000000000 0.50000000000000 0.50000000000000 14.007 > 3 4 N 0.00000000000000 0.00000000000000 0.50000000000000 14.007 > 4 *5 Zr 0.00000000000000 0.50000000000000 0.41284024839687 91.224 > 5 6 Zr 0.50000000000000 0.00000000000000 0.58715975160313 91.224 > 6 *7 Ba 0.50000000000000 0.00000000000000 0.15280219246054 137.327 > 7 8 Ba 0.00000000000000 0.50000000000000 0.84719780753946 137.327 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.427170570000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.427170570000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.775206300000001 Atomic positions (fractional): *1 N 0.16666666666667 0.00000000000000 0.41222885882624 14.007 > 1 2 N 0.50000000000000 0.00000000000000 0.41222885882624 14.007 > 1 3 N 0.83333333333333 0.00000000000000 0.41222885882624 14.007 > 1 4 N 0.16666666666667 0.33333333333333 0.41222885882624 14.007 > 1 5 N 0.50000000000000 0.33333333333333 0.41222885882624 14.007 > 1 6 N 0.83333333333333 0.33333333333333 0.41222885882624 14.007 > 1 7 N 0.16666666666667 0.66666666666667 0.41222885882624 14.007 > 1 8 N 0.50000000000000 0.66666666666667 0.41222885882624 14.007 > 1 9 N 0.83333333333333 0.66666666666667 0.41222885882624 14.007 > 1 10 N 0.16666666666667 0.00000000000000 0.91222885882624 14.007 > 1 11 N 0.50000000000000 0.00000000000000 0.91222885882624 14.007 > 1 12 N 0.83333333333333 0.00000000000000 0.91222885882624 14.007 > 1 13 N 0.16666666666667 0.33333333333333 0.91222885882624 14.007 > 1 14 N 0.50000000000000 0.33333333333333 0.91222885882624 14.007 > 1 15 N 0.83333333333333 0.33333333333333 0.91222885882624 14.007 > 1 16 N 0.16666666666667 0.66666666666667 0.91222885882624 14.007 > 1 17 N 0.50000000000000 0.66666666666667 0.91222885882624 14.007 > 1 18 N 0.83333333333333 0.66666666666667 0.91222885882624 14.007 > 1 19 N 0.00000000000000 0.16666666666667 0.08777114117376 14.007 > 2 20 N 0.33333333333333 0.16666666666667 0.08777114117376 14.007 > 2 21 N 0.66666666666667 0.16666666666667 0.08777114117376 14.007 > 2 22 N 0.00000000000000 0.50000000000000 0.08777114117376 14.007 > 2 23 N 0.33333333333333 0.50000000000000 0.08777114117376 14.007 > 2 24 N 0.66666666666667 0.50000000000000 0.08777114117376 14.007 > 2 25 N 0.00000000000000 0.83333333333333 0.08777114117376 14.007 > 2 26 N 0.33333333333333 0.83333333333333 0.08777114117376 14.007 > 2 27 N 0.66666666666667 0.83333333333333 0.08777114117376 14.007 > 2 28 N 0.00000000000000 0.16666666666667 0.58777114117376 14.007 > 2 29 N 0.33333333333333 0.16666666666667 0.58777114117376 14.007 > 2 30 N 0.66666666666667 0.16666666666667 0.58777114117376 14.007 > 2 31 N 0.00000000000000 0.50000000000000 0.58777114117376 14.007 > 2 32 N 0.33333333333333 0.50000000000000 0.58777114117376 14.007 > 2 33 N 0.66666666666667 0.50000000000000 0.58777114117376 14.007 > 2 34 N 0.00000000000000 0.83333333333333 0.58777114117376 14.007 > 2 35 N 0.33333333333333 0.83333333333333 0.58777114117376 14.007 > 2 36 N 0.66666666666667 0.83333333333333 0.58777114117376 14.007 > 2 *37 N 0.16666666666667 0.16666666666667 0.25000000000000 14.007 > 3 38 N 0.50000000000000 0.16666666666667 0.25000000000000 14.007 > 3 39 N 0.83333333333333 0.16666666666667 0.25000000000000 14.007 > 3 40 N 0.16666666666667 0.50000000000000 0.25000000000000 14.007 > 3 41 N 0.50000000000000 0.50000000000000 0.25000000000000 14.007 > 3 42 N 0.83333333333333 0.50000000000000 0.25000000000000 14.007 > 3 43 N 0.16666666666667 0.83333333333333 0.25000000000000 14.007 > 3 44 N 0.50000000000000 0.83333333333333 0.25000000000000 14.007 > 3 45 N 0.83333333333333 0.83333333333333 0.25000000000000 14.007 > 3 46 N 0.16666666666667 0.16666666666667 0.75000000000000 14.007 > 3 47 N 0.50000000000000 0.16666666666667 0.75000000000000 14.007 > 3 48 N 0.83333333333333 0.16666666666667 0.75000000000000 14.007 > 3 49 N 0.16666666666667 0.50000000000000 0.75000000000000 14.007 > 3 50 N 0.50000000000000 0.50000000000000 0.75000000000000 14.007 > 3 51 N 0.83333333333333 0.50000000000000 0.75000000000000 14.007 > 3 52 N 0.16666666666667 0.83333333333333 0.75000000000000 14.007 > 3 53 N 0.50000000000000 0.83333333333333 0.75000000000000 14.007 > 3 54 N 0.83333333333333 0.83333333333333 0.75000000000000 14.007 > 3 55 N 0.00000000000000 0.00000000000000 0.25000000000000 14.007 > 4 56 N 0.33333333333333 0.00000000000000 0.25000000000000 14.007 > 4 57 N 0.66666666666667 0.00000000000000 0.25000000000000 14.007 > 4 58 N 0.00000000000000 0.33333333333333 0.25000000000000 14.007 > 4 59 N 0.33333333333333 0.33333333333333 0.25000000000000 14.007 > 4 60 N 0.66666666666667 0.33333333333333 0.25000000000000 14.007 > 4 61 N 0.00000000000000 0.66666666666667 0.25000000000000 14.007 > 4 62 N 0.33333333333333 0.66666666666667 0.25000000000000 14.007 > 4 63 N 0.66666666666667 0.66666666666667 0.25000000000000 14.007 > 4 64 N 0.00000000000000 0.00000000000000 0.75000000000000 14.007 > 4 65 N 0.33333333333333 0.00000000000000 0.75000000000000 14.007 > 4 66 N 0.66666666666667 0.00000000000000 0.75000000000000 14.007 > 4 67 N 0.00000000000000 0.33333333333333 0.75000000000000 14.007 > 4 68 N 0.33333333333333 0.33333333333333 0.75000000000000 14.007 > 4 69 N 0.66666666666667 0.33333333333333 0.75000000000000 14.007 > 4 70 N 0.00000000000000 0.66666666666667 0.75000000000000 14.007 > 4 71 N 0.33333333333333 0.66666666666667 0.75000000000000 14.007 > 4 72 N 0.66666666666667 0.66666666666667 0.75000000000000 14.007 > 4 *73 Zr 0.00000000000000 0.16666666666667 0.20642012419844 91.224 > 5 74 Zr 0.33333333333333 0.16666666666667 0.20642012419844 91.224 > 5 75 Zr 0.66666666666667 0.16666666666667 0.20642012419844 91.224 > 5 76 Zr 0.00000000000000 0.50000000000000 0.20642012419844 91.224 > 5 77 Zr 0.33333333333333 0.50000000000000 0.20642012419844 91.224 > 5 78 Zr 0.66666666666667 0.50000000000000 0.20642012419844 91.224 > 5 79 Zr 0.00000000000000 0.83333333333333 0.20642012419844 91.224 > 5 80 Zr 0.33333333333333 0.83333333333333 0.20642012419844 91.224 > 5 81 Zr 0.66666666666667 0.83333333333333 0.20642012419844 91.224 > 5 82 Zr 0.00000000000000 0.16666666666667 0.70642012419844 91.224 > 5 83 Zr 0.33333333333333 0.16666666666667 0.70642012419844 91.224 > 5 84 Zr 0.66666666666667 0.16666666666667 0.70642012419844 91.224 > 5 85 Zr 0.00000000000000 0.50000000000000 0.70642012419844 91.224 > 5 86 Zr 0.33333333333333 0.50000000000000 0.70642012419844 91.224 > 5 87 Zr 0.66666666666667 0.50000000000000 0.70642012419844 91.224 > 5 88 Zr 0.00000000000000 0.83333333333333 0.70642012419844 91.224 > 5 89 Zr 0.33333333333333 0.83333333333333 0.70642012419844 91.224 > 5 90 Zr 0.66666666666667 0.83333333333333 0.70642012419844 91.224 > 5 91 Zr 0.16666666666667 0.00000000000000 0.29357987580156 91.224 > 6 92 Zr 0.50000000000000 0.00000000000000 0.29357987580156 91.224 > 6 93 Zr 0.83333333333333 0.00000000000000 0.29357987580156 91.224 > 6 94 Zr 0.16666666666667 0.33333333333333 0.29357987580156 91.224 > 6 95 Zr 0.50000000000000 0.33333333333333 0.29357987580156 91.224 > 6 96 Zr 0.83333333333333 0.33333333333333 0.29357987580156 91.224 > 6 97 Zr 0.16666666666667 0.66666666666667 0.29357987580156 91.224 > 6 98 Zr 0.50000000000000 0.66666666666667 0.29357987580156 91.224 > 6 99 Zr 0.83333333333333 0.66666666666667 0.29357987580156 91.224 > 6 100 Zr 0.16666666666667 0.00000000000000 0.79357987580156 91.224 > 6 101 Zr 0.50000000000000 0.00000000000000 0.79357987580156 91.224 > 6 102 Zr 0.83333333333333 0.00000000000000 0.79357987580156 91.224 > 6 103 Zr 0.16666666666667 0.33333333333333 0.79357987580156 91.224 > 6 104 Zr 0.50000000000000 0.33333333333333 0.79357987580156 91.224 > 6 105 Zr 0.83333333333333 0.33333333333333 0.79357987580156 91.224 > 6 106 Zr 0.16666666666667 0.66666666666667 0.79357987580156 91.224 > 6 107 Zr 0.50000000000000 0.66666666666667 0.79357987580156 91.224 > 6 108 Zr 0.83333333333333 0.66666666666667 0.79357987580156 91.224 > 6 *109 Ba 0.16666666666667 0.00000000000000 0.07640109623027 137.327 > 7 110 Ba 0.50000000000000 0.00000000000000 0.07640109623027 137.327 > 7 111 Ba 0.83333333333333 0.00000000000000 0.07640109623027 137.327 > 7 112 Ba 0.16666666666667 0.33333333333333 0.07640109623027 137.327 > 7 113 Ba 0.50000000000000 0.33333333333333 0.07640109623027 137.327 > 7 114 Ba 0.83333333333333 0.33333333333333 0.07640109623027 137.327 > 7 115 Ba 0.16666666666667 0.66666666666667 0.07640109623027 137.327 > 7 116 Ba 0.50000000000000 0.66666666666667 0.07640109623027 137.327 > 7 117 Ba 0.83333333333333 0.66666666666667 0.07640109623027 137.327 > 7 118 Ba 0.16666666666667 0.00000000000000 0.57640109623027 137.327 > 7 119 Ba 0.50000000000000 0.00000000000000 0.57640109623027 137.327 > 7 120 Ba 0.83333333333333 0.00000000000000 0.57640109623027 137.327 > 7 121 Ba 0.16666666666667 0.33333333333333 0.57640109623027 137.327 > 7 122 Ba 0.50000000000000 0.33333333333333 0.57640109623027 137.327 > 7 123 Ba 0.83333333333333 0.33333333333333 0.57640109623027 137.327 > 7 124 Ba 0.16666666666667 0.66666666666667 0.57640109623027 137.327 > 7 125 Ba 0.50000000000000 0.66666666666667 0.57640109623027 137.327 > 7 126 Ba 0.83333333333333 0.66666666666667 0.57640109623027 137.327 > 7 127 Ba 0.00000000000000 0.16666666666667 0.42359890376973 137.327 > 8 128 Ba 0.33333333333333 0.16666666666667 0.42359890376973 137.327 > 8 129 Ba 0.66666666666667 0.16666666666667 0.42359890376973 137.327 > 8 130 Ba 0.00000000000000 0.50000000000000 0.42359890376973 137.327 > 8 131 Ba 0.33333333333333 0.50000000000000 0.42359890376973 137.327 > 8 132 Ba 0.66666666666667 0.50000000000000 0.42359890376973 137.327 > 8 133 Ba 0.00000000000000 0.83333333333333 0.42359890376973 137.327 > 8 134 Ba 0.33333333333333 0.83333333333333 0.42359890376973 137.327 > 8 135 Ba 0.66666666666667 0.83333333333333 0.42359890376973 137.327 > 8 136 Ba 0.00000000000000 0.16666666666667 0.92359890376973 137.327 > 8 137 Ba 0.33333333333333 0.16666666666667 0.92359890376973 137.327 > 8 138 Ba 0.66666666666667 0.16666666666667 0.92359890376973 137.327 > 8 139 Ba 0.00000000000000 0.50000000000000 0.92359890376973 137.327 > 8 140 Ba 0.33333333333333 0.50000000000000 0.92359890376973 137.327 > 8 141 Ba 0.66666666666667 0.50000000000000 0.92359890376973 137.327 > 8 142 Ba 0.00000000000000 0.83333333333333 0.92359890376973 137.327 > 8 143 Ba 0.33333333333333 0.83333333333333 0.92359890376973 137.327 > 8 144 Ba 0.66666666666667 0.83333333333333 0.92359890376973 137.327 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.9037777 0.0000000 0.0000000 0.0000000 9.9037777 0.0000000 0.0000000 0.0000000 8.6985506 -------------------------- Born effective charges -------------------------- 1 N -2.8123639 0.0000000 0.0000000 0.0000000 -2.8123639 0.0000000 0.0000000 0.0000000 -5.0990795 2 N -2.8123639 0.0000000 0.0000000 0.0000000 -2.8123639 0.0000000 0.0000000 0.0000000 -5.0990795 3 N -5.5027915 0.0000000 0.0000000 0.0000000 -5.5027915 0.0000000 0.0000000 0.0000000 -1.7731503 4 N -5.5027915 0.0000000 0.0000000 0.0000000 -5.5027915 0.0000000 0.0000000 0.0000000 -1.7731503 5 Zr 5.4992534 0.0000000 0.0000000 0.0000000 5.4992534 0.0000000 0.0000000 0.0000000 3.4886402 6 Zr 5.4992534 0.0000000 0.0000000 0.0000000 5.4992534 0.0000000 0.0000000 0.0000000 3.4886402 7 Ba 2.8159020 0.0000000 0.0000000 0.0000000 2.8159020 0.0000000 0.0000000 0.0000000 3.3835896 8 Ba 2.8159020 0.0000000 0.0000000 0.0000000 2.8159020 0.0000000 0.0000000 0.0000000 3.3835896 ---------------------------------------------------------------------------- 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: 5784/5784 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 436 Number of blocks in projector: 444 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: 108 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 40 Use standard eigh solver. Tree of FC basis block matrices: - (436, 428), data: False |-- (40, 40), data: True |-- (108, 104), data: True |-- (128, 128), data: True |-- (160, 156), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.005 Solver_block: 80 / 80 - Time: 0.360 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.368 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 5784/5784 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 436 Number of blocks in projector: 444 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: 108 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 40 Use standard eigh solver. Tree of FC basis block matrices: - (436, 428), data: False |-- (40, 40), data: True |-- (108, 104), 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 2026-01-07 19:22:54]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:22:54]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.142390190000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.142390190000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.387603150000000 Atomic positions (fractional): 1 N 0.50000000000000 0.00000000000000 0.82445771765247 14.007 2 N 0.00000000000000 0.50000000000000 0.17554228234753 14.007 3 N 0.50000000000000 0.50000000000000 0.50000000000000 14.007 4 N 0.00000000000000 0.00000000000000 0.50000000000000 14.007 5 Zr 0.00000000000000 0.50000000000000 0.41284024839687 91.224 6 Zr 0.50000000000000 0.00000000000000 0.58715975160313 91.224 7 Ba 0.50000000000000 0.00000000000000 0.15280219246054 137.327 8 Ba 0.00000000000000 0.50000000000000 0.84719780753946 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.427170570000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.427170570000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.775206300000001 Atomic positions (fractional): 1 N 0.16666666666667 0.00000000000000 0.41222885882624 14.007 > 1 2 N 0.50000000000000 0.00000000000000 0.41222885882624 14.007 > 1 3 N 0.83333333333333 0.00000000000000 0.41222885882624 14.007 > 1 4 N 0.16666666666667 0.33333333333333 0.41222885882624 14.007 > 1 5 N 0.50000000000000 0.33333333333333 0.41222885882624 14.007 > 1 6 N 0.83333333333333 0.33333333333333 0.41222885882624 14.007 > 1 7 N 0.16666666666667 0.66666666666667 0.41222885882624 14.007 > 1 8 N 0.50000000000000 0.66666666666667 0.41222885882624 14.007 > 1 9 N 0.83333333333333 0.66666666666667 0.41222885882624 14.007 > 1 10 N 0.16666666666667 0.00000000000000 0.91222885882624 14.007 > 1 11 N 0.50000000000000 0.00000000000000 0.91222885882624 14.007 > 1 12 N 0.83333333333333 0.00000000000000 0.91222885882624 14.007 > 1 13 N 0.16666666666667 0.33333333333333 0.91222885882624 14.007 > 1 14 N 0.50000000000000 0.33333333333333 0.91222885882624 14.007 > 1 15 N 0.83333333333333 0.33333333333333 0.91222885882624 14.007 > 1 16 N 0.16666666666667 0.66666666666667 0.91222885882624 14.007 > 1 17 N 0.50000000000000 0.66666666666667 0.91222885882624 14.007 > 1 18 N 0.83333333333333 0.66666666666667 0.91222885882624 14.007 > 1 19 N 0.00000000000000 0.16666666666667 0.08777114117376 14.007 > 19 20 N 0.33333333333333 0.16666666666667 0.08777114117376 14.007 > 19 21 N 0.66666666666667 0.16666666666667 0.08777114117376 14.007 > 19 22 N 0.00000000000000 0.50000000000000 0.08777114117376 14.007 > 19 23 N 0.33333333333333 0.50000000000000 0.08777114117376 14.007 > 19 24 N 0.66666666666667 0.50000000000000 0.08777114117376 14.007 > 19 25 N 0.00000000000000 0.83333333333333 0.08777114117376 14.007 > 19 26 N 0.33333333333333 0.83333333333333 0.08777114117376 14.007 > 19 27 N 0.66666666666667 0.83333333333333 0.08777114117376 14.007 > 19 28 N 0.00000000000000 0.16666666666667 0.58777114117376 14.007 > 19 29 N 0.33333333333333 0.16666666666667 0.58777114117376 14.007 > 19 30 N 0.66666666666667 0.16666666666667 0.58777114117376 14.007 > 19 31 N 0.00000000000000 0.50000000000000 0.58777114117376 14.007 > 19 32 N 0.33333333333333 0.50000000000000 0.58777114117376 14.007 > 19 33 N 0.66666666666667 0.50000000000000 0.58777114117376 14.007 > 19 34 N 0.00000000000000 0.83333333333333 0.58777114117376 14.007 > 19 35 N 0.33333333333333 0.83333333333333 0.58777114117376 14.007 > 19 36 N 0.66666666666667 0.83333333333333 0.58777114117376 14.007 > 19 37 N 0.16666666666667 0.16666666666667 0.25000000000000 14.007 > 37 38 N 0.50000000000000 0.16666666666667 0.25000000000000 14.007 > 37 39 N 0.83333333333333 0.16666666666667 0.25000000000000 14.007 > 37 40 N 0.16666666666667 0.50000000000000 0.25000000000000 14.007 > 37 41 N 0.50000000000000 0.50000000000000 0.25000000000000 14.007 > 37 42 N 0.83333333333333 0.50000000000000 0.25000000000000 14.007 > 37 43 N 0.16666666666667 0.83333333333333 0.25000000000000 14.007 > 37 44 N 0.50000000000000 0.83333333333333 0.25000000000000 14.007 > 37 45 N 0.83333333333333 0.83333333333333 0.25000000000000 14.007 > 37 46 N 0.16666666666667 0.16666666666667 0.75000000000000 14.007 > 37 47 N 0.50000000000000 0.16666666666667 0.75000000000000 14.007 > 37 48 N 0.83333333333333 0.16666666666667 0.75000000000000 14.007 > 37 49 N 0.16666666666667 0.50000000000000 0.75000000000000 14.007 > 37 50 N 0.50000000000000 0.50000000000000 0.75000000000000 14.007 > 37 51 N 0.83333333333333 0.50000000000000 0.75000000000000 14.007 > 37 52 N 0.16666666666667 0.83333333333333 0.75000000000000 14.007 > 37 53 N 0.50000000000000 0.83333333333333 0.75000000000000 14.007 > 37 54 N 0.83333333333333 0.83333333333333 0.75000000000000 14.007 > 37 55 N 0.00000000000000 0.00000000000000 0.25000000000000 14.007 > 55 56 N 0.33333333333333 0.00000000000000 0.25000000000000 14.007 > 55 57 N 0.66666666666667 0.00000000000000 0.25000000000000 14.007 > 55 58 N 0.00000000000000 0.33333333333333 0.25000000000000 14.007 > 55 59 N 0.33333333333333 0.33333333333333 0.25000000000000 14.007 > 55 60 N 0.66666666666667 0.33333333333333 0.25000000000000 14.007 > 55 61 N 0.00000000000000 0.66666666666667 0.25000000000000 14.007 > 55 62 N 0.33333333333333 0.66666666666667 0.25000000000000 14.007 > 55 63 N 0.66666666666667 0.66666666666667 0.25000000000000 14.007 > 55 64 N 0.00000000000000 0.00000000000000 0.75000000000000 14.007 > 55 65 N 0.33333333333333 0.00000000000000 0.75000000000000 14.007 > 55 66 N 0.66666666666667 0.00000000000000 0.75000000000000 14.007 > 55 67 N 0.00000000000000 0.33333333333333 0.75000000000000 14.007 > 55 68 N 0.33333333333333 0.33333333333333 0.75000000000000 14.007 > 55 69 N 0.66666666666667 0.33333333333333 0.75000000000000 14.007 > 55 70 N 0.00000000000000 0.66666666666667 0.75000000000000 14.007 > 55 71 N 0.33333333333333 0.66666666666667 0.75000000000000 14.007 > 55 72 N 0.66666666666667 0.66666666666667 0.75000000000000 14.007 > 55 73 Zr 0.00000000000000 0.16666666666667 0.20642012419844 91.224 > 73 74 Zr 0.33333333333333 0.16666666666667 0.20642012419844 91.224 > 73 75 Zr 0.66666666666667 0.16666666666667 0.20642012419844 91.224 > 73 76 Zr 0.00000000000000 0.50000000000000 0.20642012419844 91.224 > 73 77 Zr 0.33333333333333 0.50000000000000 0.20642012419844 91.224 > 73 78 Zr 0.66666666666667 0.50000000000000 0.20642012419844 91.224 > 73 79 Zr 0.00000000000000 0.83333333333333 0.20642012419844 91.224 > 73 80 Zr 0.33333333333333 0.83333333333333 0.20642012419844 91.224 > 73 81 Zr 0.66666666666667 0.83333333333333 0.20642012419844 91.224 > 73 82 Zr 0.00000000000000 0.16666666666667 0.70642012419844 91.224 > 73 83 Zr 0.33333333333333 0.16666666666667 0.70642012419844 91.224 > 73 84 Zr 0.66666666666667 0.16666666666667 0.70642012419844 91.224 > 73 85 Zr 0.00000000000000 0.50000000000000 0.70642012419844 91.224 > 73 86 Zr 0.33333333333333 0.50000000000000 0.70642012419844 91.224 > 73 87 Zr 0.66666666666667 0.50000000000000 0.70642012419844 91.224 > 73 88 Zr 0.00000000000000 0.83333333333333 0.70642012419844 91.224 > 73 89 Zr 0.33333333333333 0.83333333333333 0.70642012419844 91.224 > 73 90 Zr 0.66666666666667 0.83333333333333 0.70642012419844 91.224 > 73 91 Zr 0.16666666666667 0.00000000000000 0.29357987580156 91.224 > 91 92 Zr 0.50000000000000 0.00000000000000 0.29357987580156 91.224 > 91 93 Zr 0.83333333333333 0.00000000000000 0.29357987580156 91.224 > 91 94 Zr 0.16666666666667 0.33333333333333 0.29357987580156 91.224 > 91 95 Zr 0.50000000000000 0.33333333333333 0.29357987580156 91.224 > 91 96 Zr 0.83333333333333 0.33333333333333 0.29357987580156 91.224 > 91 97 Zr 0.16666666666667 0.66666666666667 0.29357987580156 91.224 > 91 98 Zr 0.50000000000000 0.66666666666667 0.29357987580156 91.224 > 91 99 Zr 0.83333333333333 0.66666666666667 0.29357987580156 91.224 > 91 100 Zr 0.16666666666667 0.00000000000000 0.79357987580156 91.224 > 91 101 Zr 0.50000000000000 0.00000000000000 0.79357987580156 91.224 > 91 102 Zr 0.83333333333333 0.00000000000000 0.79357987580156 91.224 > 91 103 Zr 0.16666666666667 0.33333333333333 0.79357987580156 91.224 > 91 104 Zr 0.50000000000000 0.33333333333333 0.79357987580156 91.224 > 91 105 Zr 0.83333333333333 0.33333333333333 0.79357987580156 91.224 > 91 106 Zr 0.16666666666667 0.66666666666667 0.79357987580156 91.224 > 91 107 Zr 0.50000000000000 0.66666666666667 0.79357987580156 91.224 > 91 108 Zr 0.83333333333333 0.66666666666667 0.79357987580156 91.224 > 91 109 Ba 0.16666666666667 0.00000000000000 0.07640109623027 137.327 > 109 110 Ba 0.50000000000000 0.00000000000000 0.07640109623027 137.327 > 109 111 Ba 0.83333333333333 0.00000000000000 0.07640109623027 137.327 > 109 112 Ba 0.16666666666667 0.33333333333333 0.07640109623027 137.327 > 109 113 Ba 0.50000000000000 0.33333333333333 0.07640109623027 137.327 > 109 114 Ba 0.83333333333333 0.33333333333333 0.07640109623027 137.327 > 109 115 Ba 0.16666666666667 0.66666666666667 0.07640109623027 137.327 > 109 116 Ba 0.50000000000000 0.66666666666667 0.07640109623027 137.327 > 109 117 Ba 0.83333333333333 0.66666666666667 0.07640109623027 137.327 > 109 118 Ba 0.16666666666667 0.00000000000000 0.57640109623027 137.327 > 109 119 Ba 0.50000000000000 0.00000000000000 0.57640109623027 137.327 > 109 120 Ba 0.83333333333333 0.00000000000000 0.57640109623027 137.327 > 109 121 Ba 0.16666666666667 0.33333333333333 0.57640109623027 137.327 > 109 122 Ba 0.50000000000000 0.33333333333333 0.57640109623027 137.327 > 109 123 Ba 0.83333333333333 0.33333333333333 0.57640109623027 137.327 > 109 124 Ba 0.16666666666667 0.66666666666667 0.57640109623027 137.327 > 109 125 Ba 0.50000000000000 0.66666666666667 0.57640109623027 137.327 > 109 126 Ba 0.83333333333333 0.66666666666667 0.57640109623027 137.327 > 109 127 Ba 0.00000000000000 0.16666666666667 0.42359890376973 137.327 > 127 128 Ba 0.33333333333333 0.16666666666667 0.42359890376973 137.327 > 127 129 Ba 0.66666666666667 0.16666666666667 0.42359890376973 137.327 > 127 130 Ba 0.00000000000000 0.50000000000000 0.42359890376973 137.327 > 127 131 Ba 0.33333333333333 0.50000000000000 0.42359890376973 137.327 > 127 132 Ba 0.66666666666667 0.50000000000000 0.42359890376973 137.327 > 127 133 Ba 0.00000000000000 0.83333333333333 0.42359890376973 137.327 > 127 134 Ba 0.33333333333333 0.83333333333333 0.42359890376973 137.327 > 127 135 Ba 0.66666666666667 0.83333333333333 0.42359890376973 137.327 > 127 136 Ba 0.00000000000000 0.16666666666667 0.92359890376973 137.327 > 127 137 Ba 0.33333333333333 0.16666666666667 0.92359890376973 137.327 > 127 138 Ba 0.66666666666667 0.16666666666667 0.92359890376973 137.327 > 127 139 Ba 0.00000000000000 0.50000000000000 0.92359890376973 137.327 > 127 140 Ba 0.33333333333333 0.50000000000000 0.92359890376973 137.327 > 127 141 Ba 0.66666666666667 0.50000000000000 0.92359890376973 137.327 > 127 142 Ba 0.00000000000000 0.83333333333333 0.92359890376973 137.327 > 127 143 Ba 0.33333333333333 0.83333333333333 0.92359890376973 137.327 > 127 144 Ba 0.66666666666667 0.83333333333333 0.92359890376973 137.327 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.9037777 0.0000000 0.0000000 0.0000000 9.9037777 0.0000000 0.0000000 0.0000000 8.6985506 -------------------------- Born effective charges -------------------------- 1 N -2.8123639 0.0000000 0.0000000 0.0000000 -2.8123639 0.0000000 0.0000000 0.0000000 -5.0990795 2 N -2.8123639 0.0000000 0.0000000 0.0000000 -2.8123639 0.0000000 0.0000000 0.0000000 -5.0990795 3 N -5.5027915 0.0000000 0.0000000 0.0000000 -5.5027915 0.0000000 0.0000000 0.0000000 -1.7731503 4 N -5.5027915 0.0000000 0.0000000 0.0000000 -5.5027915 0.0000000 0.0000000 0.0000000 -1.7731503 5 Zr 5.4992534 0.0000000 0.0000000 0.0000000 5.4992534 0.0000000 0.0000000 0.0000000 3.4886402 6 Zr 5.4992534 0.0000000 0.0000000 0.0000000 5.4992534 0.0000000 0.0000000 0.0000000 3.4886402 7 Ba 2.8159020 0.0000000 0.0000000 0.0000000 2.8159020 0.0000000 0.0000000 0.0000000 3.3835896 8 Ba 2.8159020 0.0000000 0.0000000 0.0000000 2.8159020 0.0000000 0.0000000 0.0000000 3.3835896 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 109, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xzx) -0.00000000 (xzx) -0.00000000 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) 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 2026-01-07 19:23:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 19:23:04]------------------------- 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 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P4/nmm (129) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.142390190000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.142390190000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.387603150000000 Atomic positions (fractional): 1 N 0.50000000000000 0.00000000000000 0.82445771765247 14.007 2 N 0.00000000000000 0.50000000000000 0.17554228234753 14.007 3 N 0.50000000000000 0.50000000000000 0.50000000000000 14.007 4 N 0.00000000000000 0.00000000000000 0.50000000000000 14.007 5 Zr 0.00000000000000 0.50000000000000 0.41284024839687 91.224 6 Zr 0.50000000000000 0.00000000000000 0.58715975160313 91.224 7 Ba 0.50000000000000 0.00000000000000 0.15280219246054 137.327 8 Ba 0.00000000000000 0.50000000000000 0.84719780753946 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.427170570000001 0.000000000000000 0.000000000000000 b 0.000000000000000 12.427170570000001 0.000000000000000 c 0.000000000000000 0.000000000000000 16.775206300000001 Atomic positions (fractional): 1 N 0.16666666666667 0.00000000000000 0.41222885882624 14.007 > 1 2 N 0.50000000000000 0.00000000000000 0.41222885882624 14.007 > 1 3 N 0.83333333333333 0.00000000000000 0.41222885882624 14.007 > 1 4 N 0.16666666666667 0.33333333333333 0.41222885882624 14.007 > 1 5 N 0.50000000000000 0.33333333333333 0.41222885882624 14.007 > 1 6 N 0.83333333333333 0.33333333333333 0.41222885882624 14.007 > 1 7 N 0.16666666666667 0.66666666666667 0.41222885882624 14.007 > 1 8 N 0.50000000000000 0.66666666666667 0.41222885882624 14.007 > 1 9 N 0.83333333333333 0.66666666666667 0.41222885882624 14.007 > 1 10 N 0.16666666666667 0.00000000000000 0.91222885882624 14.007 > 1 11 N 0.50000000000000 0.00000000000000 0.91222885882624 14.007 > 1 12 N 0.83333333333333 0.00000000000000 0.91222885882624 14.007 > 1 13 N 0.16666666666667 0.33333333333333 0.91222885882624 14.007 > 1 14 N 0.50000000000000 0.33333333333333 0.91222885882624 14.007 > 1 15 N 0.83333333333333 0.33333333333333 0.91222885882624 14.007 > 1 16 N 0.16666666666667 0.66666666666667 0.91222885882624 14.007 > 1 17 N 0.50000000000000 0.66666666666667 0.91222885882624 14.007 > 1 18 N 0.83333333333333 0.66666666666667 0.91222885882624 14.007 > 1 19 N 0.00000000000000 0.16666666666667 0.08777114117376 14.007 > 19 20 N 0.33333333333333 0.16666666666667 0.08777114117376 14.007 > 19 21 N 0.66666666666667 0.16666666666667 0.08777114117376 14.007 > 19 22 N 0.00000000000000 0.50000000000000 0.08777114117376 14.007 > 19 23 N 0.33333333333333 0.50000000000000 0.08777114117376 14.007 > 19 24 N 0.66666666666667 0.50000000000000 0.08777114117376 14.007 > 19 25 N 0.00000000000000 0.83333333333333 0.08777114117376 14.007 > 19 26 N 0.33333333333333 0.83333333333333 0.08777114117376 14.007 > 19 27 N 0.66666666666667 0.83333333333333 0.08777114117376 14.007 > 19 28 N 0.00000000000000 0.16666666666667 0.58777114117376 14.007 > 19 29 N 0.33333333333333 0.16666666666667 0.58777114117376 14.007 > 19 30 N 0.66666666666667 0.16666666666667 0.58777114117376 14.007 > 19 31 N 0.00000000000000 0.50000000000000 0.58777114117376 14.007 > 19 32 N 0.33333333333333 0.50000000000000 0.58777114117376 14.007 > 19 33 N 0.66666666666667 0.50000000000000 0.58777114117376 14.007 > 19 34 N 0.00000000000000 0.83333333333333 0.58777114117376 14.007 > 19 35 N 0.33333333333333 0.83333333333333 0.58777114117376 14.007 > 19 36 N 0.66666666666667 0.83333333333333 0.58777114117376 14.007 > 19 37 N 0.16666666666667 0.16666666666667 0.25000000000000 14.007 > 37 38 N 0.50000000000000 0.16666666666667 0.25000000000000 14.007 > 37 39 N 0.83333333333333 0.16666666666667 0.25000000000000 14.007 > 37 40 N 0.16666666666667 0.50000000000000 0.25000000000000 14.007 > 37 41 N 0.50000000000000 0.50000000000000 0.25000000000000 14.007 > 37 42 N 0.83333333333333 0.50000000000000 0.25000000000000 14.007 > 37 43 N 0.16666666666667 0.83333333333333 0.25000000000000 14.007 > 37 44 N 0.50000000000000 0.83333333333333 0.25000000000000 14.007 > 37 45 N 0.83333333333333 0.83333333333333 0.25000000000000 14.007 > 37 46 N 0.16666666666667 0.16666666666667 0.75000000000000 14.007 > 37 47 N 0.50000000000000 0.16666666666667 0.75000000000000 14.007 > 37 48 N 0.83333333333333 0.16666666666667 0.75000000000000 14.007 > 37 49 N 0.16666666666667 0.50000000000000 0.75000000000000 14.007 > 37 50 N 0.50000000000000 0.50000000000000 0.75000000000000 14.007 > 37 51 N 0.83333333333333 0.50000000000000 0.75000000000000 14.007 > 37 52 N 0.16666666666667 0.83333333333333 0.75000000000000 14.007 > 37 53 N 0.50000000000000 0.83333333333333 0.75000000000000 14.007 > 37 54 N 0.83333333333333 0.83333333333333 0.75000000000000 14.007 > 37 55 N 0.00000000000000 0.00000000000000 0.25000000000000 14.007 > 55 56 N 0.33333333333333 0.00000000000000 0.25000000000000 14.007 > 55 57 N 0.66666666666667 0.00000000000000 0.25000000000000 14.007 > 55 58 N 0.00000000000000 0.33333333333333 0.25000000000000 14.007 > 55 59 N 0.33333333333333 0.33333333333333 0.25000000000000 14.007 > 55 60 N 0.66666666666667 0.33333333333333 0.25000000000000 14.007 > 55 61 N 0.00000000000000 0.66666666666667 0.25000000000000 14.007 > 55 62 N 0.33333333333333 0.66666666666667 0.25000000000000 14.007 > 55 63 N 0.66666666666667 0.66666666666667 0.25000000000000 14.007 > 55 64 N 0.00000000000000 0.00000000000000 0.75000000000000 14.007 > 55 65 N 0.33333333333333 0.00000000000000 0.75000000000000 14.007 > 55 66 N 0.66666666666667 0.00000000000000 0.75000000000000 14.007 > 55 67 N 0.00000000000000 0.33333333333333 0.75000000000000 14.007 > 55 68 N 0.33333333333333 0.33333333333333 0.75000000000000 14.007 > 55 69 N 0.66666666666667 0.33333333333333 0.75000000000000 14.007 > 55 70 N 0.00000000000000 0.66666666666667 0.75000000000000 14.007 > 55 71 N 0.33333333333333 0.66666666666667 0.75000000000000 14.007 > 55 72 N 0.66666666666667 0.66666666666667 0.75000000000000 14.007 > 55 73 Zr 0.00000000000000 0.16666666666667 0.20642012419844 91.224 > 73 74 Zr 0.33333333333333 0.16666666666667 0.20642012419844 91.224 > 73 75 Zr 0.66666666666667 0.16666666666667 0.20642012419844 91.224 > 73 76 Zr 0.00000000000000 0.50000000000000 0.20642012419844 91.224 > 73 77 Zr 0.33333333333333 0.50000000000000 0.20642012419844 91.224 > 73 78 Zr 0.66666666666667 0.50000000000000 0.20642012419844 91.224 > 73 79 Zr 0.00000000000000 0.83333333333333 0.20642012419844 91.224 > 73 80 Zr 0.33333333333333 0.83333333333333 0.20642012419844 91.224 > 73 81 Zr 0.66666666666667 0.83333333333333 0.20642012419844 91.224 > 73 82 Zr 0.00000000000000 0.16666666666667 0.70642012419844 91.224 > 73 83 Zr 0.33333333333333 0.16666666666667 0.70642012419844 91.224 > 73 84 Zr 0.66666666666667 0.16666666666667 0.70642012419844 91.224 > 73 85 Zr 0.00000000000000 0.50000000000000 0.70642012419844 91.224 > 73 86 Zr 0.33333333333333 0.50000000000000 0.70642012419844 91.224 > 73 87 Zr 0.66666666666667 0.50000000000000 0.70642012419844 91.224 > 73 88 Zr 0.00000000000000 0.83333333333333 0.70642012419844 91.224 > 73 89 Zr 0.33333333333333 0.83333333333333 0.70642012419844 91.224 > 73 90 Zr 0.66666666666667 0.83333333333333 0.70642012419844 91.224 > 73 91 Zr 0.16666666666667 0.00000000000000 0.29357987580156 91.224 > 91 92 Zr 0.50000000000000 0.00000000000000 0.29357987580156 91.224 > 91 93 Zr 0.83333333333333 0.00000000000000 0.29357987580156 91.224 > 91 94 Zr 0.16666666666667 0.33333333333333 0.29357987580156 91.224 > 91 95 Zr 0.50000000000000 0.33333333333333 0.29357987580156 91.224 > 91 96 Zr 0.83333333333333 0.33333333333333 0.29357987580156 91.224 > 91 97 Zr 0.16666666666667 0.66666666666667 0.29357987580156 91.224 > 91 98 Zr 0.50000000000000 0.66666666666667 0.29357987580156 91.224 > 91 99 Zr 0.83333333333333 0.66666666666667 0.29357987580156 91.224 > 91 100 Zr 0.16666666666667 0.00000000000000 0.79357987580156 91.224 > 91 101 Zr 0.50000000000000 0.00000000000000 0.79357987580156 91.224 > 91 102 Zr 0.83333333333333 0.00000000000000 0.79357987580156 91.224 > 91 103 Zr 0.16666666666667 0.33333333333333 0.79357987580156 91.224 > 91 104 Zr 0.50000000000000 0.33333333333333 0.79357987580156 91.224 > 91 105 Zr 0.83333333333333 0.33333333333333 0.79357987580156 91.224 > 91 106 Zr 0.16666666666667 0.66666666666667 0.79357987580156 91.224 > 91 107 Zr 0.50000000000000 0.66666666666667 0.79357987580156 91.224 > 91 108 Zr 0.83333333333333 0.66666666666667 0.79357987580156 91.224 > 91 109 Ba 0.16666666666667 0.00000000000000 0.07640109623027 137.327 > 109 110 Ba 0.50000000000000 0.00000000000000 0.07640109623027 137.327 > 109 111 Ba 0.83333333333333 0.00000000000000 0.07640109623027 137.327 > 109 112 Ba 0.16666666666667 0.33333333333333 0.07640109623027 137.327 > 109 113 Ba 0.50000000000000 0.33333333333333 0.07640109623027 137.327 > 109 114 Ba 0.83333333333333 0.33333333333333 0.07640109623027 137.327 > 109 115 Ba 0.16666666666667 0.66666666666667 0.07640109623027 137.327 > 109 116 Ba 0.50000000000000 0.66666666666667 0.07640109623027 137.327 > 109 117 Ba 0.83333333333333 0.66666666666667 0.07640109623027 137.327 > 109 118 Ba 0.16666666666667 0.00000000000000 0.57640109623027 137.327 > 109 119 Ba 0.50000000000000 0.00000000000000 0.57640109623027 137.327 > 109 120 Ba 0.83333333333333 0.00000000000000 0.57640109623027 137.327 > 109 121 Ba 0.16666666666667 0.33333333333333 0.57640109623027 137.327 > 109 122 Ba 0.50000000000000 0.33333333333333 0.57640109623027 137.327 > 109 123 Ba 0.83333333333333 0.33333333333333 0.57640109623027 137.327 > 109 124 Ba 0.16666666666667 0.66666666666667 0.57640109623027 137.327 > 109 125 Ba 0.50000000000000 0.66666666666667 0.57640109623027 137.327 > 109 126 Ba 0.83333333333333 0.66666666666667 0.57640109623027 137.327 > 109 127 Ba 0.00000000000000 0.16666666666667 0.42359890376973 137.327 > 127 128 Ba 0.33333333333333 0.16666666666667 0.42359890376973 137.327 > 127 129 Ba 0.66666666666667 0.16666666666667 0.42359890376973 137.327 > 127 130 Ba 0.00000000000000 0.50000000000000 0.42359890376973 137.327 > 127 131 Ba 0.33333333333333 0.50000000000000 0.42359890376973 137.327 > 127 132 Ba 0.66666666666667 0.50000000000000 0.42359890376973 137.327 > 127 133 Ba 0.00000000000000 0.83333333333333 0.42359890376973 137.327 > 127 134 Ba 0.33333333333333 0.83333333333333 0.42359890376973 137.327 > 127 135 Ba 0.66666666666667 0.83333333333333 0.42359890376973 137.327 > 127 136 Ba 0.00000000000000 0.16666666666667 0.92359890376973 137.327 > 127 137 Ba 0.33333333333333 0.16666666666667 0.92359890376973 137.327 > 127 138 Ba 0.66666666666667 0.16666666666667 0.92359890376973 137.327 > 127 139 Ba 0.00000000000000 0.50000000000000 0.92359890376973 137.327 > 127 140 Ba 0.33333333333333 0.50000000000000 0.92359890376973 137.327 > 127 141 Ba 0.66666666666667 0.50000000000000 0.92359890376973 137.327 > 127 142 Ba 0.00000000000000 0.83333333333333 0.92359890376973 137.327 > 127 143 Ba 0.33333333333333 0.83333333333333 0.92359890376973 137.327 > 127 144 Ba 0.66666666666667 0.83333333333333 0.92359890376973 137.327 > 127 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.9037777 0.0000000 0.0000000 0.0000000 9.9037777 0.0000000 0.0000000 0.0000000 8.6985506 -------------------------- Born effective charges -------------------------- 1 N -2.8123639 0.0000000 0.0000000 0.0000000 -2.8123639 0.0000000 0.0000000 0.0000000 -5.0990795 2 N -2.8123639 0.0000000 0.0000000 0.0000000 -2.8123639 0.0000000 0.0000000 0.0000000 -5.0990795 3 N -5.5027915 0.0000000 0.0000000 0.0000000 -5.5027915 0.0000000 0.0000000 0.0000000 -1.7731503 4 N -5.5027915 0.0000000 0.0000000 0.0000000 -5.5027915 0.0000000 0.0000000 0.0000000 -1.7731503 5 Zr 5.4992534 0.0000000 0.0000000 0.0000000 5.4992534 0.0000000 0.0000000 0.0000000 3.4886402 6 Zr 5.4992534 0.0000000 0.0000000 0.0000000 5.4992534 0.0000000 0.0000000 0.0000000 3.4886402 7 Ba 2.8159020 0.0000000 0.0000000 0.0000000 2.8159020 0.0000000 0.0000000 0.0000000 3.3835896 8 Ba 2.8159020 0.0000000 0.0000000 0.0000000 2.8159020 0.0000000 0.0000000 0.0000000 3.3835896 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xzx) -0.00000000 (xzx) -0.00000000 (xxz) 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 ... [ 12 12 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.79, Number of G-points: 297, Lambda: 0.25 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/112) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 112 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 2.290 ( 0.000 0.000 0.000) 0.000 2.290 ( 0.000 0.000 0.000) 0.000 2.405 ( -0.000 0.000 -0.000) 0.000 2.405 ( 0.000 0.000 0.000) 0.000 3.285 ( -0.000 0.000 0.000) 0.000 3.527 ( -0.000 0.000 0.000) 0.000 4.927 ( -0.000 0.000 0.000) 0.000 4.927 ( 0.000 0.000 0.000) 0.000 6.005 ( 0.000 0.000 -0.000) 0.000 6.005 ( -0.000 0.000 0.000) 0.000 6.845 ( -0.000 0.000 0.000) 0.000 7.842 ( 0.000 0.000 -0.000) 0.000 7.842 ( 0.000 0.000 0.000) 0.000 9.552 ( 0.000 0.000 0.000) 0.000 11.928 ( 0.000 0.000 0.000) 0.000 11.928 ( 0.000 -0.000 -0.000) 0.000 14.168 ( -0.000 0.000 -0.000) 0.000 17.200 ( 0.000 0.000 0.000) 0.000 17.200 ( -0.000 0.000 -0.000) 0.000 18.474 ( 0.000 0.000 0.000) 0.000 21.163 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/112) ======================= q-point: ( 0.08 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.530 ( 26.861 0.000 0.000) 26.861 0.767 ( 33.593 0.000 0.000) 33.593 0.993 ( 47.040 0.000 0.000) 47.040 2.387 ( -1.340 0.000 0.000) 1.340 2.395 ( -0.953 0.000 0.000) 0.953 2.432 ( 14.542 0.000 0.000) 14.542 2.966 ( -4.064 0.000 0.000) 4.064 3.342 ( 5.522 0.000 0.000) 5.522 3.674 ( 12.825 0.000 0.000) 12.825 5.033 ( 9.969 0.000 0.000) 9.969 5.224 ( 27.605 0.000 0.000) 27.605 6.140 ( 12.947 0.000 0.000) 12.947 6.611 ( 3.306 0.000 0.000) 3.306 7.181 ( 30.780 0.000 0.000) 30.780 7.839 ( -0.237 0.000 0.000) 0.237 8.002 ( 15.453 0.000 0.000) 15.453 9.535 ( -1.518 0.000 0.000) 1.518 12.123 ( 18.869 0.000 0.000) 18.869 13.987 ( -17.059 0.000 0.000) 17.059 17.139 ( -6.026 0.000 0.000) 6.026 17.220 ( 1.376 0.000 0.000) 1.376 17.982 ( -2.801 0.000 0.000) 2.801 18.596 ( 11.831 0.000 0.000) 11.831 21.134 ( -2.801 0.000 0.000) 2.801 ======================= Grid point 2 (3/112) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( 27.250 0.000 0.000) 27.250 1.298 ( 19.294 0.000 0.000) 19.294 1.844 ( 36.280 0.000 0.000) 36.280 2.366 ( -1.973 0.000 0.000) 1.973 2.380 ( 1.541 0.000 0.000) 1.541 2.877 ( 28.717 0.000 0.000) 28.717 2.908 ( -0.877 0.000 0.000) 0.877 3.494 ( 9.124 0.000 0.000) 9.124 3.986 ( 17.130 0.000 0.000) 17.130 5.287 ( 13.972 0.000 0.000) 13.972 5.921 ( 38.634 0.000 0.000) 38.634 6.495 ( 21.350 0.000 0.000) 21.350 6.733 ( 8.634 0.000 0.000) 8.634 7.838 ( 0.373 0.000 0.000) 0.373 7.983 ( 46.261 0.000 0.000) 46.261 8.431 ( 26.064 0.000 0.000) 26.064 9.508 ( -0.470 0.000 0.000) 0.470 12.652 ( 32.532 0.000 0.000) 32.532 13.537 ( -26.235 0.000 0.000) 26.235 16.964 ( -11.155 0.000 0.000) 11.155 17.232 ( -0.523 0.000 0.000) 0.523 17.892 ( -6.298 0.000 0.000) 6.298 18.922 ( 19.581 0.000 0.000) 19.581 21.056 ( -4.874 0.000 0.000) 4.874 ======================= Grid point 3 (4/112) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.589 ( 10.964 0.000 0.000) 10.964 1.593 ( 22.719 0.000 0.000) 22.719 2.316 ( -3.028 0.000 0.000) 3.028 2.389 ( 16.170 0.000 0.000) 16.170 2.491 ( 10.531 0.000 0.000) 10.531 2.975 ( 9.006 0.000 0.000) 9.006 3.518 ( 33.359 0.000 0.000) 33.359 3.690 ( 9.911 0.000 0.000) 9.911 4.317 ( 14.482 0.000 0.000) 14.482 5.539 ( 9.752 0.000 0.000) 9.752 6.677 ( 34.655 0.000 0.000) 34.655 6.952 ( 12.879 0.000 0.000) 12.879 6.956 ( 23.487 0.000 0.000) 23.487 7.862 ( 2.131 0.000 0.000) 2.131 8.925 ( 43.372 0.000 0.000) 43.372 8.999 ( 28.997 0.000 0.000) 28.997 9.565 ( 8.766 0.000 0.000) 8.766 12.977 ( -28.556 0.000 0.000) 28.556 13.379 ( 38.476 0.000 0.000) 38.476 16.698 ( -15.084 0.000 0.000) 15.084 17.199 ( -2.490 0.000 0.000) 2.490 17.730 ( -9.596 0.000 0.000) 9.596 19.343 ( 21.438 0.000 0.000) 21.438 20.942 ( -6.360 0.000 0.000) 6.360 ======================= Grid point 4 (5/112) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.774 ( 7.935 0.000 0.000) 7.935 1.958 ( 13.849 0.000 0.000) 13.849 2.244 ( -4.049 0.000 0.000) 4.049 2.526 ( 0.425 0.000 0.000) 0.425 2.819 ( 21.033 0.000 0.000) 21.033 3.237 ( 14.045 0.000 0.000) 14.045 3.879 ( 8.638 0.000 0.000) 8.638 4.174 ( 31.203 0.000 0.000) 31.203 4.514 ( 4.028 0.000 0.000) 4.028 5.641 ( -0.166 0.000 0.000) 0.166 7.235 ( 14.657 0.000 0.000) 14.657 7.266 ( 23.230 0.000 0.000) 23.230 7.403 ( 20.152 0.000 0.000) 20.152 7.920 ( 3.315 0.000 0.000) 3.315 9.479 ( 14.020 0.000 0.000) 14.020 9.536 ( 22.903 0.000 0.000) 22.903 10.065 ( 37.584 0.000 0.000) 37.584 12.412 ( -27.246 0.000 0.000) 27.246 14.154 ( 37.592 0.000 0.000) 37.592 16.362 ( -18.361 0.000 0.000) 18.361 17.145 ( -2.511 0.000 0.000) 2.511 17.519 ( -10.937 0.000 0.000) 10.937 19.758 ( 19.381 0.000 0.000) 19.381 20.799 ( -7.879 0.000 0.000) 7.879 ======================= Grid point 5 (6/112) ======================= q-point: ( 0.42 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.920 ( 6.654 0.000 0.000) 6.654 2.153 ( -4.979 0.000 0.000) 4.979 2.186 ( 9.579 0.000 0.000) 9.579 2.478 ( -4.547 0.000 0.000) 4.547 3.250 ( 19.328 0.000 0.000) 19.328 3.465 ( 7.661 0.000 0.000) 7.661 4.044 ( 8.397 0.000 0.000) 8.397 4.469 ( -7.919 0.000 0.000) 7.919 4.755 ( 26.278 0.000 0.000) 26.278 5.528 ( -10.806 0.000 0.000) 10.806 7.508 ( 11.563 0.000 0.000) 11.563 7.598 ( 9.653 0.000 0.000) 9.653 7.743 ( 13.299 0.000 0.000) 13.299 7.971 ( 0.923 0.000 0.000) 0.923 9.726 ( 11.471 0.000 0.000) 11.471 9.868 ( 9.280 0.000 0.000) 9.280 10.795 ( 32.931 0.000 0.000) 32.931 11.887 ( -25.070 0.000 0.000) 25.070 14.865 ( 32.764 0.000 0.000) 32.764 15.957 ( -22.058 0.000 0.000) 22.058 17.117 ( 0.177 0.000 0.000) 0.177 17.311 ( -9.220 0.000 0.000) 9.220 20.114 ( 15.881 0.000 0.000) 15.881 20.622 ( -9.855 0.000 0.000) 9.855 ======================= Grid point 6 (7/112) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.045 ( -5.809 0.000 0.000) 5.809 2.045 ( 5.809 0.000 0.000) 5.809 2.356 ( -7.353 0.000 0.000) 7.353 2.356 ( 7.353 0.000 0.000) 7.353 3.505 ( -4.846 0.000 0.000) 4.846 3.505 ( 4.846 0.000 0.000) 4.846 4.249 ( -12.004 0.000 0.000) 12.004 4.249 ( 12.004 0.000 0.000) 12.004 5.219 ( -19.544 0.000 0.000) 19.544 5.219 ( 19.544 0.000 0.000) 19.544 7.662 ( -2.859 0.000 0.000) 2.859 7.662 ( 2.859 0.000 0.000) 2.859 7.931 ( -5.370 0.000 0.000) 5.370 7.931 ( 5.370 0.000 0.000) 5.370 9.906 ( -4.849 0.000 0.000) 4.849 9.906 ( 4.849 0.000 0.000) 4.849 11.382 ( -26.156 0.000 0.000) 26.156 11.382 ( 26.156 0.000 0.000) 26.156 15.466 ( -26.971 0.000 0.000) 26.971 15.466 ( 26.971 0.000 0.000) 26.971 17.166 ( -4.893 0.000 0.000) 4.893 17.166 ( 4.893 0.000 0.000) 4.893 20.398 ( -12.512 0.000 0.000) 12.512 20.398 ( 12.512 0.000 0.000) 12.512 ======================= Grid point 14 (8/112) ======================= q-point: ( 0.08 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.363 ( 9.154 9.154 0.000) 12.946 0.749 ( 18.768 18.768 0.000) 26.542 1.652 ( 32.520 32.520 0.000) 45.991 2.298 ( -3.559 -3.559 0.000) 5.033 2.490 ( 4.126 4.126 0.000) 5.835 2.530 ( 10.454 10.454 0.000) 14.784 2.969 ( 1.454 1.454 0.000) 2.056 3.371 ( 3.083 3.083 0.000) 4.360 3.798 ( 12.109 12.109 0.000) 17.124 5.105 ( 8.317 8.317 0.000) 11.762 5.460 ( 20.621 20.621 0.000) 29.163 6.187 ( 8.429 8.429 0.000) 11.921 6.669 ( 3.853 3.853 0.000) 5.449 7.523 ( 29.670 29.670 0.000) 41.959 7.987 ( 7.696 7.696 0.000) 10.883 8.024 ( 8.722 8.722 0.000) 12.335 9.491 ( -3.630 -3.630 0.000) 5.133 12.116 ( 9.188 9.188 0.000) 12.994 13.819 ( -15.888 -15.888 0.000) 22.470 17.037 ( -8.025 -8.025 0.000) 11.349 17.265 ( 2.063 2.063 0.000) 2.918 18.075 ( 2.418 2.418 0.000) 3.419 18.723 ( 12.159 12.159 0.000) 17.196 21.115 ( -1.832 -1.832 0.000) 2.590 ======================= Grid point 15 (9/112) ======================= q-point: ( 0.17 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( 31.618 -22.182 0.000) 38.623 1.188 ( 23.392 10.318 0.000) 25.567 2.117 ( 15.449 15.935 0.000) 22.195 2.265 ( 0.620 -2.815 0.000) 2.882 2.548 ( 1.739 9.214 0.000) 9.377 2.831 ( 13.048 1.871 0.000) 13.182 3.088 ( 14.769 9.785 0.000) 17.716 3.473 ( 6.985 -1.693 0.000) 7.187 4.137 ( 20.571 15.688 0.000) 25.871 5.344 ( 13.818 5.946 0.000) 15.043 5.968 ( 28.294 4.489 0.000) 28.648 6.479 ( 19.256 1.045 0.000) 19.285 6.784 ( 8.008 4.384 0.000) 9.129 8.024 ( 1.757 17.309 0.000) 17.398 8.250 ( 40.524 23.478 0.000) 46.834 8.441 ( 25.790 1.029 0.000) 25.810 9.416 ( -3.024 -8.625 0.000) 9.140 12.534 ( 29.799 -5.096 0.000) 30.232 13.395 ( -25.060 -13.669 0.000) 28.546 16.833 ( -12.186 -10.904 0.000) 16.353 17.280 ( -0.521 2.804 0.000) 2.852 18.030 ( -5.980 8.979 0.000) 10.788 19.053 ( 19.654 12.479 0.000) 23.281 21.063 ( -3.380 0.675 0.000) 3.447 ======================= Grid point 16 (10/112) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.459 ( 19.927 -11.811 0.000) 23.164 1.636 ( 19.839 4.112 0.000) 20.261 2.317 ( 3.207 1.768 0.000) 3.662 2.382 ( 11.221 0.513 0.000) 11.232 2.601 ( 5.954 9.162 0.000) 10.926 2.986 ( 6.996 2.725 0.000) 7.508 3.528 ( 23.654 -1.093 0.000) 23.679 3.638 ( 8.907 -4.810 0.000) 10.123 4.563 ( 20.026 22.586 0.000) 30.185 5.591 ( 9.345 5.177 0.000) 10.684 6.547 ( 28.187 -10.592 0.000) 30.112 6.911 ( 22.533 -3.340 0.000) 22.779 6.989 ( 12.178 3.628 0.000) 12.707 8.074 ( 3.127 18.340 0.000) 18.604 8.987 ( 26.989 -1.205 0.000) 27.016 9.053 ( 34.183 10.920 0.000) 35.885 9.435 ( 9.461 -11.891 0.000) 15.196 12.854 ( -27.929 -12.016 0.000) 30.404 13.227 ( 37.452 -10.937 0.000) 39.016 16.549 ( -15.918 -12.898 0.000) 20.488 17.251 ( -2.028 3.579 0.000) 4.114 17.861 ( -10.282 9.893 0.000) 14.269 19.473 ( 21.231 12.304 0.000) 24.539 20.980 ( -4.890 3.622 0.000) 6.085 ======================= Grid point 17 (11/112) ======================= q-point: ( 0.33 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.761 ( 11.322 -1.725 0.000) 11.453 1.959 ( 12.577 0.427 0.000) 12.584 2.322 ( -2.587 7.150 0.000) 7.604 2.520 ( 2.017 -0.527 0.000) 2.084 2.865 ( 19.068 4.508 0.000) 19.593 3.188 ( 12.408 -3.037 0.000) 12.775 3.813 ( 8.179 -5.996 0.000) 10.142 3.958 ( 18.033 -12.349 0.000) 21.856 4.891 ( 12.300 26.564 0.000) 29.273 5.685 ( -0.290 4.154 0.000) 4.164 7.065 ( 22.415 -15.822 0.000) 27.437 7.245 ( 12.949 -0.126 0.000) 12.950 7.362 ( 21.159 -2.800 0.000) 21.344 8.135 ( 2.315 16.672 0.000) 16.832 9.396 ( 9.624 -9.070 0.000) 13.225 9.471 ( 19.925 -6.131 0.000) 20.847 10.000 ( 36.068 -5.312 0.000) 36.457 12.294 ( -27.313 -11.532 0.000) 29.648 13.986 ( 36.920 -13.736 0.000) 39.393 16.196 ( -19.158 -14.529 0.000) 24.044 17.211 ( -1.576 5.039 0.000) 5.280 17.637 ( -11.459 9.422 0.000) 14.835 19.882 ( 18.993 11.739 0.000) 22.328 20.864 ( -6.690 6.186 0.000) 9.112 ======================= Grid point 18 (12/112) ======================= q-point: ( 0.42 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.951 ( 8.092 2.680 0.000) 8.524 2.156 ( 5.249 0.774 0.000) 5.306 2.258 ( -1.058 6.247 0.000) 6.336 2.489 ( -4.320 0.998 0.000) 4.434 3.260 ( 17.427 0.861 0.000) 17.448 3.414 ( 8.487 -4.449 0.000) 9.583 3.968 ( 7.580 -6.591 0.000) 10.045 4.194 ( 3.943 -15.525 0.000) 16.018 5.105 ( 10.863 22.462 0.000) 24.951 5.587 ( -8.939 5.183 0.000) 10.333 7.420 ( 12.408 -13.488 0.000) 18.327 7.470 ( 8.524 -4.089 0.000) 9.454 7.748 ( 16.743 0.331 0.000) 16.746 8.140 ( -2.474 11.978 0.000) 12.231 9.604 ( 10.555 -11.550 0.000) 15.646 9.752 ( 7.458 -10.785 0.000) 13.112 10.679 ( 30.828 -11.078 0.000) 32.758 11.761 ( -25.699 -12.293 0.000) 28.488 14.686 ( 32.321 -15.405 0.000) 35.805 15.778 ( -22.569 -15.754 0.000) 27.523 17.203 ( 1.126 6.865 0.000) 6.957 17.421 ( -9.554 8.967 0.000) 13.103 20.228 ( 15.337 10.867 0.000) 18.797 20.707 ( -8.943 8.173 0.000) 12.115 ======================= Grid point 19 (13/112) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.096 ( -6.355 4.660 0.000) 7.881 2.096 ( 6.355 4.660 0.000) 7.881 2.369 ( -7.197 1.212 0.000) 7.299 2.369 ( 7.197 1.212 0.000) 7.299 3.478 ( -3.312 -2.660 0.000) 4.248 3.478 ( 3.312 -2.660 0.000) 4.248 4.131 ( -7.877 -9.323 0.000) 12.205 4.131 ( 7.877 -9.323 0.000) 12.205 5.355 ( -13.161 11.240 0.000) 17.307 5.355 ( 13.161 11.240 0.000) 17.307 7.553 ( -0.883 -8.779 0.000) 8.824 7.553 ( 0.883 -8.779 0.000) 8.824 8.018 ( -9.835 5.956 0.000) 11.498 8.018 ( 9.835 5.956 0.000) 11.498 9.772 ( -4.789 -12.326 0.000) 13.223 9.772 ( 4.789 -12.326 0.000) 13.223 11.246 ( -26.167 -13.155 0.000) 29.287 11.246 ( 26.167 -13.155 0.000) 29.287 15.281 ( -26.964 -16.121 0.000) 31.416 15.281 ( 26.964 -16.121 0.000) 31.416 17.268 ( -5.456 8.273 0.000) 9.910 17.268 ( 5.456 8.273 0.000) 9.910 20.500 ( -11.804 9.694 0.000) 15.275 20.500 ( 11.804 9.694 0.000) 15.275 ======================= Grid point 28 (14/112) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( 12.390 12.390 0.000) 17.522 1.454 ( 14.940 14.940 0.000) 21.128 2.274 ( 4.037 4.037 0.000) 5.709 2.326 ( 5.562 5.562 0.000) 7.866 2.714 ( 6.517 6.517 0.000) 9.216 2.978 ( 10.242 10.242 0.000) 14.485 3.240 ( 6.805 6.805 0.000) 9.624 3.455 ( 0.721 0.721 0.000) 1.019 4.588 ( 26.752 26.752 0.000) 37.833 5.529 ( 11.837 11.837 0.000) 16.740 6.094 ( 8.122 8.122 0.000) 11.486 6.594 ( 10.342 10.342 0.000) 14.626 6.906 ( 7.889 7.889 0.000) 11.157 8.436 ( 12.059 12.059 0.000) 17.053 8.497 ( 14.035 14.035 0.000) 19.849 8.801 ( 29.128 29.128 0.000) 41.193 9.207 ( -10.536 -10.536 0.000) 14.899 12.635 ( 15.798 15.798 0.000) 22.341 13.019 ( -22.703 -22.703 0.000) 32.107 16.570 ( -14.954 -14.954 0.000) 21.149 17.312 ( 0.386 0.386 0.000) 0.546 18.116 ( -1.204 -1.204 0.000) 1.702 19.387 ( 19.587 19.587 0.000) 27.700 21.078 ( 0.591 0.591 0.000) 0.836 ======================= Grid point 29 (15/112) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( 25.936 -5.644 0.000) 26.542 1.746 ( 13.391 6.519 0.000) 14.894 2.418 ( 8.688 8.161 0.000) 11.920 2.421 ( 5.093 2.962 0.000) 5.892 2.806 ( 4.130 10.227 0.000) 11.029 3.106 ( 2.795 8.598 0.000) 9.041 3.454 ( 13.867 -5.591 0.000) 14.952 3.524 ( 6.087 -5.479 0.000) 8.189 5.107 ( 22.584 28.673 0.000) 36.500 5.747 ( 7.405 10.286 0.000) 12.675 6.327 ( 16.114 -10.380 0.000) 19.168 6.864 ( 15.290 -0.688 0.000) 15.306 7.101 ( 11.442 7.363 0.000) 13.606 8.481 ( 0.195 19.020 0.000) 19.021 8.957 ( 22.293 -0.745 0.000) 22.305 9.051 ( -2.869 -16.300 0.000) 16.550 9.381 ( 27.258 12.229 0.000) 29.875 12.515 ( -26.723 -20.942 0.000) 33.952 13.109 ( 29.173 1.374 0.000) 29.206 16.237 ( -18.070 -17.501 0.000) 25.156 17.306 ( -0.575 1.765 0.000) 1.857 18.005 ( -8.782 2.909 0.000) 9.251 19.800 ( 20.696 19.130 0.000) 28.183 21.076 ( -1.049 5.381 0.000) 5.483 ======================= Grid point 30 (16/112) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 296 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( 18.758 -3.343 0.000) 19.054 1.987 ( 10.828 2.531 0.000) 11.120 2.502 ( -1.638 9.841 0.000) 9.977 2.519 ( 3.265 0.879 0.000) 3.382 2.987 ( 14.235 6.938 0.000) 15.836 3.177 ( 5.714 2.174 0.000) 6.114 3.675 ( 8.192 -6.479 0.000) 10.444 3.728 ( 12.402 -11.062 0.000) 16.619 5.438 ( 9.960 26.539 0.000) 28.346 5.794 ( -2.027 6.365 0.000) 6.680 6.724 ( 21.546 -17.074 0.000) 27.491 7.151 ( 12.037 -8.413 0.000) 14.686 7.380 ( 16.516 3.869 0.000) 16.963 8.448 ( -3.869 11.018 0.000) 11.678 9.107 ( 8.014 -18.146 0.000) 19.837 9.332 ( 14.323 -5.236 0.000) 15.250 9.900 ( 24.485 -4.084 0.000) 24.824 11.965 ( -27.684 -20.681 0.000) 34.556 13.737 ( 31.881 -8.741 0.000) 33.058 15.846 ( -20.749 -19.348 0.000) 28.370 17.302 ( 0.421 3.580 0.000) 3.605 17.799 ( -10.947 5.211 0.000) 12.124 20.194 ( 18.059 18.248 0.000) 25.673 21.029 ( -3.651 9.530 0.000) 10.206 ======================= Grid point 31 (17/112) ======================= q-point: ( 0.42 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.003 ( 11.942 2.037 0.000) 12.114 2.185 ( 8.314 1.966 0.000) 8.543 2.410 ( -5.772 8.056 0.000) 9.911 2.515 ( -3.572 1.544 0.000) 3.892 3.275 ( 11.843 0.264 0.000) 11.846 3.326 ( 7.394 -3.319 0.000) 8.105 3.838 ( 7.714 -4.781 0.000) 9.075 3.924 ( 6.352 -11.780 0.000) 13.383 5.541 ( 2.073 20.315 0.000) 20.421 5.704 ( -5.983 5.757 0.000) 8.303 7.122 ( 16.474 -15.790 0.000) 22.819 7.334 ( 5.663 -9.609 0.000) 11.154 7.734 ( 17.637 -2.940 0.000) 17.880 8.313 ( -9.671 1.555 0.000) 9.795 9.318 ( 11.215 -14.772 0.000) 18.547 9.518 ( 4.008 -8.709 0.000) 9.587 10.382 ( 23.932 -17.169 0.000) 29.453 11.411 ( -27.158 -21.880 0.000) 34.875 14.357 ( 29.371 -15.281 0.000) 33.108 15.404 ( -23.128 -20.073 0.000) 30.624 17.334 ( 2.965 5.420 0.000) 6.178 17.589 ( -9.547 6.432 0.000) 11.511 20.518 ( 14.014 16.922 0.000) 21.972 20.926 ( -6.648 12.712 0.000) 14.346 ======================= Grid point 32 (18/112) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.202 ( -7.463 4.934 0.000) 8.946 2.202 ( 7.463 4.934 0.000) 8.946 2.405 ( -6.047 2.471 0.000) 6.533 2.405 ( 6.047 2.471 0.000) 6.533 3.405 ( -0.739 -4.213 0.000) 4.278 3.405 ( 0.739 -4.213 0.000) 4.278 3.958 ( -3.042 -6.948 0.000) 7.585 3.958 ( 3.042 -6.948 0.000) 7.585 5.593 ( -4.125 11.473 0.000) 12.192 5.593 ( 4.125 11.473 0.000) 12.192 7.345 ( -5.199 -11.702 0.000) 12.805 7.345 ( 5.199 -11.702 0.000) 12.805 8.064 ( -14.780 -4.503 0.000) 15.451 8.064 ( 14.780 -4.503 0.000) 15.451 9.498 ( -5.659 -11.365 0.000) 12.696 9.498 ( 5.659 -11.365 0.000) 12.696 10.879 ( -25.614 -22.362 0.000) 34.002 10.879 ( 25.614 -22.362 0.000) 34.002 14.912 ( -25.892 -18.925 0.000) 32.072 14.912 ( 25.892 -18.925 0.000) 32.072 17.427 ( -6.376 6.532 0.000) 9.128 17.427 ( 6.376 6.532 0.000) 9.128 20.759 ( -10.054 15.111 0.000) 18.150 20.759 ( 10.054 15.111 0.000) 18.150 ======================= Grid point 42 (19/112) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.326 ( 13.443 13.443 0.000) 19.012 1.892 ( 7.919 7.919 0.000) 11.199 2.489 ( 3.674 3.674 0.000) 5.195 2.610 ( 9.002 9.002 0.000) 12.731 2.973 ( 5.934 5.934 0.000) 8.392 3.281 ( 4.470 4.470 0.000) 6.321 3.353 ( 0.000 0.000 0.000) 0.001 3.477 ( 2.320 2.320 0.000) 3.281 5.631 ( 21.771 21.771 0.000) 30.788 5.986 ( 10.107 10.107 0.000) 14.294 6.158 ( -3.246 -3.246 0.000) 4.591 6.885 ( 2.365 2.365 0.000) 3.345 7.272 ( 9.187 9.187 0.000) 12.992 8.645 ( -4.566 -4.566 0.000) 6.457 8.764 ( -8.520 -8.520 0.000) 12.049 9.091 ( 14.771 14.771 0.000) 20.889 9.631 ( 11.314 11.314 0.000) 16.000 12.037 ( -26.044 -26.044 0.000) 36.831 13.287 ( 15.218 15.218 0.000) 21.521 15.858 ( -19.998 -19.998 0.000) 28.281 17.331 ( 0.999 0.999 0.000) 1.413 17.976 ( -5.092 -5.092 0.000) 7.202 20.201 ( 19.882 19.882 0.000) 28.117 21.173 ( 3.809 3.809 0.000) 5.387 ======================= Grid point 43 (20/112) ======================= q-point: ( 0.33 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.682 ( 19.220 2.657 0.000) 19.403 2.061 ( 8.766 4.756 0.000) 9.973 2.557 ( 2.344 2.537 0.000) 3.454 2.677 ( -3.163 6.225 0.000) 6.983 3.105 ( 8.281 3.911 0.000) 9.158 3.251 ( -0.431 4.471 0.000) 4.492 3.508 ( 9.172 -10.413 0.000) 13.876 3.620 ( 10.299 2.592 0.000) 10.620 5.925 ( 6.505 21.194 0.000) 22.170 5.929 ( -7.377 6.374 0.000) 9.749 6.407 ( 19.183 -13.336 0.000) 23.363 6.953 ( 4.886 -10.798 0.000) 11.852 7.453 ( 8.182 2.166 0.000) 8.464 8.432 ( -14.707 -12.996 0.000) 19.626 8.776 ( 9.549 -11.903 0.000) 15.260 9.384 ( 12.043 10.514 0.000) 15.987 9.838 ( 9.890 -1.844 0.000) 10.061 11.486 ( -28.413 -26.392 0.000) 38.779 13.666 ( 21.251 1.504 0.000) 21.304 15.438 ( -21.587 -20.910 0.000) 30.054 17.358 ( 1.960 2.292 0.000) 3.016 17.834 ( -8.292 -1.384 0.000) 8.407 20.575 ( 16.821 18.710 0.000) 25.160 21.216 ( 0.326 8.372 0.000) 8.378 ======================= Grid point 44 (21/112) ======================= q-point: ( 0.42 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.031 ( 14.808 1.078 0.000) 14.847 2.233 ( 7.698 2.776 0.000) 8.183 2.546 ( -8.082 4.654 0.000) 9.326 2.552 ( -3.020 2.119 0.000) 3.689 3.261 ( 6.158 -1.226 0.000) 6.279 3.296 ( 3.541 0.055 0.000) 3.541 3.694 ( 9.313 -11.476 0.000) 14.780 3.813 ( 6.978 2.046 0.000) 7.272 5.808 ( -3.670 4.640 0.000) 5.916 5.917 ( -5.179 17.249 0.000) 18.010 6.798 ( 18.451 -15.814 0.000) 24.301 7.086 ( 6.670 -14.653 0.000) 16.099 7.580 ( 5.006 -12.658 0.000) 13.612 8.093 ( -18.158 -22.215 0.000) 28.692 9.087 ( 18.932 -7.792 0.000) 20.473 9.529 ( 1.619 9.250 0.000) 9.391 10.060 ( 13.063 -12.629 0.000) 18.169 10.912 ( -27.982 -27.020 0.000) 38.898 14.108 ( 22.229 -9.285 0.000) 24.090 14.997 ( -22.070 -20.067 0.000) 29.829 17.417 ( 3.958 3.016 0.000) 4.976 17.665 ( -8.079 1.366 0.000) 8.194 20.869 ( 12.292 17.093 0.000) 21.054 21.183 ( -3.608 12.079 0.000) 12.607 ======================= Grid point 45 (22/112) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.269 ( -7.652 1.662 0.000) 7.830 2.269 ( 7.652 1.662 0.000) 7.830 2.466 ( -3.384 3.248 0.000) 4.690 2.466 ( 3.384 3.248 0.000) 4.690 3.332 ( -0.710 -2.527 0.000) 2.625 3.332 ( 0.710 -2.527 0.000) 2.625 3.845 ( -4.020 -5.117 0.000) 6.507 3.845 ( 4.020 -5.117 0.000) 6.507 5.808 ( -3.746 10.246 0.000) 10.909 5.808 ( 3.746 10.246 0.000) 10.909 7.088 ( -8.377 -13.628 0.000) 15.997 7.088 ( 8.377 -13.628 0.000) 15.997 7.753 ( -13.883 -25.277 0.000) 28.839 7.753 ( 13.883 -25.277 0.000) 28.839 9.425 ( -12.163 3.444 0.000) 12.641 9.425 ( 12.163 3.444 0.000) 12.641 10.401 ( -21.550 -23.274 0.000) 31.718 10.401 ( 21.550 -23.274 0.000) 31.718 14.554 ( -22.040 -16.442 0.000) 27.498 14.554 ( 22.040 -16.442 0.000) 27.498 17.519 ( -6.253 2.813 0.000) 6.857 17.519 ( 6.253 2.813 0.000) 6.857 21.070 ( -7.755 14.932 0.000) 16.825 21.070 ( 7.755 14.932 0.000) 16.825 ======================= Grid point 56 (23/112) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.823 ( 10.756 10.756 0.000) 15.212 2.173 ( 6.137 6.137 0.000) 8.679 2.603 ( 1.403 1.403 0.000) 1.984 2.703 ( -3.639 -3.639 0.000) 5.147 3.172 ( 3.884 3.884 0.000) 5.492 3.326 ( -0.584 -0.584 0.000) 0.826 3.357 ( 0.185 0.185 0.000) 0.262 3.759 ( 8.655 8.655 0.000) 12.241 5.966 ( -4.261 -4.261 0.000) 6.026 6.255 ( 9.823 9.823 0.000) 13.892 6.301 ( 5.329 5.329 0.000) 7.536 6.751 ( -7.094 -7.094 0.000) 10.033 7.433 ( -4.632 -4.632 0.000) 6.551 8.039 ( -23.403 -23.403 0.000) 33.097 8.698 ( 4.811 4.811 0.000) 6.804 9.636 ( 11.860 11.860 0.000) 16.772 9.846 ( 2.923 2.923 0.000) 4.134 10.922 ( -29.146 -29.146 0.000) 41.218 13.771 ( 8.240 8.240 0.000) 11.653 15.014 ( -21.001 -21.001 0.000) 29.701 17.404 ( 2.496 2.496 0.000) 3.530 17.766 ( -4.817 -4.817 0.000) 6.812 20.921 ( 15.280 15.280 0.000) 21.609 21.347 ( 4.429 4.429 0.000) 6.263 ======================= Grid point 57 (24/112) ======================= q-point: ( 0.42 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.068 ( 12.340 3.063 0.000) 12.715 2.292 ( 4.878 2.936 0.000) 5.693 2.580 ( -6.994 -1.120 0.000) 7.083 2.591 ( -2.652 1.466 0.000) 3.031 3.255 ( 3.754 0.886 0.000) 3.858 3.310 ( 0.735 0.989 0.000) 1.232 3.472 ( 9.386 -9.611 0.000) 13.434 3.859 ( -0.771 0.372 0.000) 0.856 5.901 ( 0.876 5.078 0.000) 5.153 6.240 ( -9.245 14.663 0.000) 17.334 6.522 ( 14.268 -10.424 0.000) 17.670 6.775 ( 7.881 -15.281 0.000) 17.193 7.260 ( -11.607 -18.018 0.000) 21.434 7.562 ( -22.737 -27.386 0.000) 35.594 8.970 ( 21.382 -3.832 0.000) 21.723 9.778 ( -0.566 12.993 0.000) 13.005 9.942 ( 5.848 0.909 0.000) 5.918 10.351 ( -25.179 -28.099 0.000) 37.730 13.978 ( 12.112 -3.811 0.000) 12.697 14.607 ( -19.073 -18.423 0.000) 26.518 17.465 ( 3.622 2.019 0.000) 4.147 17.658 ( -5.584 -1.695 0.000) 5.835 21.179 ( 10.299 13.381 0.000) 16.885 21.389 ( -0.290 8.065 0.000) 8.070 ======================= Grid point 58 (25/112) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.280 ( -7.473 -0.160 0.000) 7.474 2.280 ( 7.473 -0.160 0.000) 7.474 2.522 ( -2.562 2.192 0.000) 3.372 2.522 ( 2.562 2.192 0.000) 3.372 3.308 ( -1.385 -0.053 0.000) 1.386 3.308 ( 1.385 -0.053 0.000) 1.386 3.713 ( -12.154 -8.662 0.000) 14.925 3.713 ( 12.154 -8.662 0.000) 14.925 6.023 ( -10.127 11.325 0.000) 15.193 6.023 ( 10.127 11.325 0.000) 15.193 6.810 ( -11.077 -13.637 0.000) 17.569 6.810 ( 11.077 -13.637 0.000) 17.569 7.185 ( -11.599 -27.533 0.000) 29.876 7.185 ( 11.599 -27.533 0.000) 29.876 9.478 ( -25.856 -3.395 0.000) 26.078 9.478 ( 25.856 -3.395 0.000) 26.078 10.058 ( -6.296 -6.995 0.000) 9.411 10.058 ( 6.296 -6.995 0.000) 9.411 14.257 ( -15.617 -12.897 0.000) 20.254 14.257 ( 15.617 -12.897 0.000) 20.254 17.551 ( -4.897 0.611 0.000) 4.935 17.551 ( 4.897 0.611 0.000) 4.935 21.335 ( -5.179 11.024 0.000) 12.180 21.335 ( 5.179 11.024 0.000) 12.180 ======================= Grid point 70 (26/112) ======================= q-point: ( 0.42 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.157 ( 5.555 5.555 0.000) 7.857 2.332 ( 0.057 0.057 0.000) 0.080 2.539 ( -1.486 -1.486 0.000) 2.102 2.597 ( -1.123 -1.123 0.000) 1.588 3.287 ( 1.908 1.908 0.000) 2.699 3.324 ( 0.182 0.182 0.000) 0.258 3.369 ( 0.785 0.785 0.000) 1.110 3.763 ( -10.176 -10.176 0.000) 14.391 6.036 ( 8.924 8.924 0.000) 12.620 6.425 ( 1.258 1.258 0.000) 1.779 6.494 ( -4.566 -4.566 0.000) 6.458 6.501 ( 3.213 3.213 0.000) 4.544 6.889 ( -17.903 -17.903 0.000) 25.318 7.070 ( -20.571 -20.571 0.000) 29.092 8.993 ( 7.735 7.735 0.000) 10.938 9.777 ( -25.559 -25.559 0.000) 36.146 10.014 ( 6.602 6.602 0.000) 9.337 10.026 ( 5.229 5.229 0.000) 7.395 13.954 ( 1.493 1.493 0.000) 2.111 14.273 ( -14.321 -14.321 0.000) 20.253 17.506 ( 2.159 2.159 0.000) 3.053 17.610 ( -2.775 -2.775 0.000) 3.925 21.397 ( 8.094 8.094 0.000) 11.446 21.500 ( 2.873 2.873 0.000) 4.063 ======================= Grid point 71 (27/112) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.273 ( -5.248 -0.452 0.000) 5.267 2.273 ( 5.248 -0.452 0.000) 5.267 2.554 ( -2.428 1.069 0.000) 2.653 2.554 ( 2.428 1.069 0.000) 2.653 3.318 ( -0.931 0.694 0.000) 1.161 3.318 ( 0.931 0.694 0.000) 1.161 3.511 ( -12.163 -9.913 0.000) 15.691 3.511 ( 12.163 -9.913 0.000) 15.691 6.254 ( -11.920 10.933 0.000) 16.175 6.254 ( 11.920 10.933 0.000) 16.175 6.559 ( -10.907 -10.483 0.000) 15.128 6.559 ( 10.907 -10.483 0.000) 15.128 6.744 ( -11.735 -15.429 0.000) 19.384 6.744 ( 11.735 -15.429 0.000) 19.384 9.291 ( -20.844 -10.502 0.000) 23.340 9.291 ( 20.844 -10.502 0.000) 23.340 10.089 ( -0.020 5.089 0.000) 5.089 10.089 ( 0.020 5.089 0.000) 5.089 14.047 ( -7.926 -7.571 0.000) 10.961 14.047 ( 7.926 -7.571 0.000) 10.961 17.554 ( -2.673 -0.087 0.000) 2.674 17.554 ( 2.673 -0.087 0.000) 2.674 21.504 ( -2.557 5.656 0.000) 6.207 21.504 ( 2.557 5.656 0.000) 6.207 ======================= Grid point 90 (28/112) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.267 ( 0.000 0.000 0.000) 0.000 2.267 ( 0.000 0.000 0.000) 0.000 2.566 ( 0.000 0.000 0.000) 0.000 2.566 ( 0.000 0.000 0.000) 0.000 3.326 ( 0.000 0.000 0.000) 0.000 3.326 ( 0.000 0.000 0.000) 0.000 3.395 ( 0.000 0.000 0.000) 0.000 3.395 ( 0.000 0.000 0.000) 0.000 6.404 ( 0.000 0.000 0.000) 0.000 6.404 ( 0.000 0.000 0.000) 0.000 6.443 ( 0.000 0.000 0.000) 0.000 6.443 ( 0.000 0.000 0.000) 0.000 6.565 ( -0.000 -0.000 0.000) 0.000 6.565 ( 0.000 0.000 0.000) 0.000 9.173 ( 0.000 0.000 0.000) 0.000 9.173 ( 0.000 0.000 0.000) 0.000 10.149 ( 0.000 0.000 0.000) 0.000 10.149 ( 0.000 0.000 0.000) 0.000 13.968 ( 0.000 0.000 0.000) 0.000 13.968 ( 0.000 0.000 0.000) 0.000 17.553 ( 0.000 0.000 0.000) 0.000 17.553 ( 0.000 0.000 0.000) 0.000 21.561 ( 0.000 0.000 0.000) 0.000 21.561 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 169 (29/112) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.505 ( 0.000 0.000 24.914) 24.914 0.505 ( -0.000 0.000 24.914) 24.914 0.941 ( -0.000 0.000 47.158) 47.158 2.093 ( 0.000 0.000 -13.394) 13.394 2.093 ( 0.000 0.000 -13.394) 13.394 2.554 ( -0.000 0.000 8.428) 8.428 2.554 ( 0.000 0.000 8.428) 8.428 3.522 ( -0.000 -0.000 -1.056) 1.056 4.366 ( -0.000 0.000 -23.165) 23.165 4.891 ( 0.000 0.000 -3.059) 3.059 4.891 ( 0.000 0.000 -3.059) 3.059 6.077 ( -0.000 0.000 6.296) 6.296 6.077 ( 0.000 0.000 6.296) 6.296 6.971 ( 0.000 0.000 10.740) 10.740 7.858 ( 0.000 0.000 1.495) 1.495 7.858 ( 0.000 0.000 1.495) 1.495 9.564 ( -0.000 0.000 1.084) 1.084 11.948 ( 0.000 0.000 1.768) 1.768 11.948 ( -0.000 -0.000 1.768) 1.768 14.559 ( 0.000 0.000 -2.996) 2.996 17.211 ( -0.000 0.000 0.928) 0.928 17.211 ( -0.000 0.000 0.928) 0.928 21.162 ( 0.000 0.000 -0.135) 0.135 21.955 ( 0.000 0.000 2.409) 2.409 ======================= Grid point 170 (30/112) ======================= q-point: ( 0.08 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.670 ( 15.818 0.000 17.202) 23.369 0.910 ( 27.186 0.000 13.017) 30.141 1.384 ( 34.625 0.000 31.072) 46.522 2.184 ( 8.137 0.000 -12.558) 14.964 2.337 ( 5.059 0.000 -11.785) 12.825 2.601 ( 6.109 0.000 8.165) 10.197 2.661 ( 11.087 0.000 -4.138) 11.834 3.557 ( 0.590 0.000 -0.028) 0.590 3.685 ( -14.431 0.000 -1.275) 14.487 5.000 ( 10.230 0.000 -2.836) 10.616 5.302 ( 29.259 0.000 5.883) 29.845 6.208 ( 12.589 0.000 5.981) 13.938 6.730 ( 15.844 0.000 7.334) 17.459 6.939 ( 25.725 0.000 -13.068) 28.854 7.855 ( -0.205 0.000 1.525) 1.539 8.033 ( 15.963 0.000 2.015) 16.090 9.543 ( -1.692 0.000 0.769) 1.858 12.142 ( 18.802 0.000 1.706) 18.880 13.691 ( 35.377 0.000 -35.107) 49.841 14.887 ( 58.377 0.000 -78.882) 98.134 17.149 ( -6.036 0.000 0.919) 6.105 17.399 ( 16.630 0.000 0.593) 16.640 20.646 ( -50.696 0.000 36.098) 62.234 21.396 ( -14.284 0.000 28.183) 31.596 ======================= Grid point 171 (31/112) ======================= q-point: ( 0.17 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( 22.977 0.000 3.885) 23.303 1.358 ( 16.480 0.000 5.627) 17.414 2.057 ( 26.680 0.000 15.213) 30.713 2.312 ( 2.550 0.000 -4.998) 5.611 2.367 ( 3.711 0.000 -1.173) 3.892 2.834 ( 6.375 0.000 -2.174) 6.736 2.910 ( 25.427 0.000 2.910) 25.593 3.499 ( 2.354 0.000 -4.035) 4.671 3.872 ( 18.290 0.000 -9.366) 20.548 5.261 ( 14.348 0.000 -2.296) 14.530 6.008 ( 38.271 0.000 7.873) 39.073 6.553 ( 20.817 0.000 5.201) 21.456 6.831 ( 6.396 0.000 8.071) 10.298 7.840 ( 50.468 0.000 -11.520) 51.766 7.856 ( 0.432 0.000 1.610) 1.667 8.462 ( 25.662 0.000 2.168) 25.753 9.514 ( -0.479 0.000 0.491) 0.686 12.669 ( 32.422 0.000 1.539) 32.458 13.513 ( -25.259 0.000 -1.757) 25.320 16.005 ( 38.314 0.000 -81.640) 90.183 16.974 ( -11.172 0.000 0.894) 11.207 17.745 ( 13.920 0.000 -0.308) 13.923 19.867 ( -22.973 0.000 44.412) 50.002 21.222 ( -7.246 0.000 16.167) 17.716 ======================= Grid point 172 (32/112) ======================= q-point: ( 0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.542 ( 21.971 0.000 -2.504) 22.113 1.610 ( 9.733 0.000 1.880) 9.913 2.309 ( -1.976 0.000 -0.637) 2.077 2.316 ( 7.081 0.000 -6.286) 9.469 2.573 ( 8.596 0.000 3.661) 9.343 3.036 ( 15.124 0.000 8.070) 17.143 3.523 ( 32.895 0.000 0.457) 32.898 3.624 ( 8.988 0.000 -7.060) 11.430 4.260 ( 18.053 0.000 -4.898) 18.706 5.520 ( 10.111 0.000 -1.673) 10.248 6.748 ( 33.450 0.000 6.629) 34.101 7.004 ( 22.962 0.000 4.272) 23.357 7.018 ( 11.997 0.000 5.595) 13.238 7.881 ( 2.201 0.000 1.729) 2.799 8.829 ( 43.568 0.000 -7.294) 44.174 9.023 ( 29.374 0.000 0.874) 29.387 9.577 ( 9.369 0.000 1.020) 9.424 12.950 ( -28.984 0.000 -2.297) 29.074 13.394 ( 38.355 0.000 1.322) 38.378 16.525 ( 16.806 0.000 -48.478) 51.308 16.708 ( -15.103 0.000 0.860) 15.128 17.854 ( -3.393 0.000 5.389) 6.368 19.694 ( 3.648 0.000 24.946) 25.211 21.068 ( -8.236 0.000 11.596) 14.223 ======================= Grid point 173 (33/112) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.780 ( 7.550 0.000 0.474) 7.565 1.909 ( 14.232 0.000 -3.914) 14.760 2.249 ( -3.840 0.000 0.397) 3.860 2.454 ( 3.292 0.000 -6.276) 7.087 2.735 ( 12.919 0.000 -6.726) 14.566 3.335 ( 11.924 0.000 5.782) 13.252 3.838 ( 11.902 0.000 -1.913) 12.054 4.174 ( 31.075 0.000 0.014) 31.075 4.525 ( 7.148 0.000 0.722) 7.184 5.628 ( 0.123 0.000 -1.113) 1.119 7.260 ( 16.002 0.000 2.829) 16.250 7.342 ( 20.430 0.000 6.337) 21.390 7.441 ( 19.728 0.000 3.434) 20.025 7.941 ( 3.396 0.000 1.862) 3.873 9.407 ( 16.988 0.000 -5.141) 17.749 9.552 ( 20.429 0.000 -0.141) 20.430 10.073 ( 37.268 0.000 0.853) 37.277 12.382 ( -27.061 0.000 -2.647) 27.190 14.166 ( 37.489 0.000 1.113) 37.506 16.371 ( -18.373 0.000 0.829) 18.392 16.771 ( 9.111 0.000 -27.358) 28.835 17.668 ( -13.148 0.000 7.814) 15.295 19.896 ( 13.835 0.000 11.629) 18.073 20.890 ( -9.418 0.000 8.225) 12.503 ======================= Grid point 174 (34/112) ======================= q-point: ( 0.42 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.921 ( 6.645 0.000 0.163) 6.647 2.140 ( 9.528 0.000 -4.174) 10.402 2.159 ( -5.044 0.000 0.484) 5.067 2.427 ( -4.342 0.000 -4.615) 6.337 3.083 ( 18.284 0.000 -11.847) 21.786 3.472 ( 1.309 0.000 -3.598) 3.829 4.092 ( 13.087 0.000 5.980) 14.389 4.537 ( -5.413 0.000 5.339) 7.603 4.753 ( 26.179 0.000 -0.176) 26.180 5.521 ( -10.601 0.000 -0.678) 10.623 7.539 ( 11.746 0.000 2.780) 12.070 7.648 ( 8.858 0.000 4.566) 9.966 7.774 ( 12.995 0.000 2.785) 13.291 7.993 ( 1.047 0.000 2.043) 2.296 9.685 ( 12.128 0.000 -3.709) 12.682 9.852 ( 8.289 0.000 -1.769) 8.475 10.802 ( 32.765 0.000 0.681) 32.772 11.868 ( -24.283 0.000 -1.707) 24.343 14.876 ( 32.694 0.000 0.953) 32.708 15.966 ( -22.052 0.000 0.821) 22.068 16.937 ( 8.258 0.000 -13.436) 15.771 17.385 ( -14.030 0.000 3.894) 14.560 20.187 ( 14.228 0.000 6.515) 15.649 20.688 ( -10.739 0.000 5.946) 12.275 ======================= Grid point 175 (35/112) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 147 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.048 ( -5.926 0.000 0.291) 5.933 2.048 ( 5.926 0.000 0.291) 5.933 2.308 ( -7.226 0.000 -4.441) 8.482 2.308 ( 7.226 0.000 -4.441) 8.482 3.382 ( -10.191 0.000 -10.206) 14.423 3.382 ( 10.191 0.000 -10.206) 14.423 4.350 ( -11.992 0.000 8.171) 14.511 4.350 ( 11.992 0.000 8.171) 14.511 5.215 ( -19.409 0.000 -0.379) 19.413 5.215 ( 19.409 0.000 -0.379) 19.413 7.699 ( -3.340 0.000 3.411) 4.774 7.699 ( 3.340 0.000 3.411) 4.774 7.956 ( -5.170 0.000 2.333) 5.672 7.956 ( 5.170 0.000 2.333) 5.672 9.875 ( -5.371 0.000 -2.935) 6.120 9.875 ( 5.371 0.000 -2.935) 6.120 11.379 ( -25.382 0.000 -0.178) 25.383 11.379 ( 25.382 0.000 -0.178) 25.383 15.475 ( -26.936 0.000 0.857) 26.950 15.475 ( 26.936 0.000 0.857) 26.950 17.128 ( -11.121 0.000 -3.416) 11.634 17.128 ( 11.121 0.000 -3.416) 11.634 20.455 ( -12.428 0.000 5.180) 13.464 20.455 ( 12.428 0.000 5.180) 13.464 ======================= Grid point 183 (36/112) ======================= q-point: ( 0.08 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( 6.436 6.436 22.127) 23.926 0.957 ( 13.561 13.561 17.859) 26.205 1.802 ( 25.099 25.099 13.734) 38.060 2.262 ( 7.111 7.111 -14.020) 17.253 2.293 ( -2.286 -2.286 -2.174) 3.896 2.702 ( 7.122 7.122 8.147) 12.954 2.803 ( 11.978 11.978 -5.267) 17.739 3.498 ( -6.245 -6.245 1.588) 8.973 3.701 ( 9.231 9.231 -8.747) 15.714 5.070 ( 8.312 8.312 -2.952) 12.119 5.544 ( 20.925 20.925 7.097) 30.432 6.259 ( 8.405 8.405 6.243) 13.427 6.790 ( 1.523 1.523 10.424) 10.644 7.302 ( 33.507 33.507 -16.435) 50.156 8.035 ( 8.501 8.501 1.033) 12.066 8.039 ( 9.137 9.137 3.237) 13.320 9.496 ( -3.927 -3.927 0.419) 5.570 12.140 ( 9.377 9.377 2.194) 13.441 13.759 ( -9.085 -9.085 -5.647) 14.034 15.516 ( 47.815 47.815 -99.021) 119.907 17.046 ( -8.090 -8.090 0.793) 11.468 17.601 ( 16.079 16.079 -0.485) 22.744 20.264 ( -28.788 -28.788 46.604) 61.882 21.324 ( -4.711 -4.711 21.298) 22.316 ======================= Grid point 184 (37/112) ======================= q-point: ( 0.17 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( 22.938 -7.720 9.527) 26.009 1.333 ( 20.705 4.749 11.588) 24.198 2.131 ( 7.704 4.667 -0.549) 9.024 2.312 ( 6.522 1.321 5.567) 8.675 2.431 ( 6.709 5.707 -10.703) 13.861 2.860 ( 6.573 6.288 2.900) 9.548 3.088 ( 18.247 8.632 1.964) 20.281 3.467 ( 4.061 -1.706 -3.990) 5.943 4.041 ( 22.804 17.528 -7.910) 29.830 5.312 ( 14.105 5.462 -2.749) 15.374 6.051 ( 27.873 4.264 7.480) 29.173 6.545 ( 18.867 1.465 5.818) 19.798 6.863 ( 6.261 3.053 6.562) 9.569 8.006 ( 15.044 17.521 -3.234) 23.319 8.148 ( 29.642 23.061 -5.660) 37.980 8.484 ( 26.174 2.672 2.582) 26.436 9.417 ( -3.007 -9.008 0.055) 9.497 12.555 ( 29.491 -4.540 1.974) 29.904 13.376 ( -25.279 -13.693 -1.437) 28.785 16.290 ( 27.328 21.818 -70.041) 78.285 16.843 ( -11.985 -11.108 0.589) 16.352 17.908 ( 11.154 12.944 -0.683) 17.101 19.804 ( -13.385 -4.607 38.965) 41.457 21.225 ( -5.346 0.197 15.398) 16.301 ======================= Grid point 185 (38/112) ======================= q-point: ( 0.25 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( 19.037 -6.331 1.181) 20.097 1.703 ( 15.402 5.700 4.618) 17.060 2.241 ( 5.607 -0.159 -4.090) 6.942 2.426 ( 1.648 3.904 -1.493) 4.493 2.591 ( 9.723 3.524 -0.172) 10.343 2.999 ( 10.263 -0.447 2.963) 10.692 3.465 ( 15.960 -5.194 -5.415) 17.636 3.663 ( 15.617 1.281 1.011) 15.702 4.521 ( 22.452 23.532 -3.524) 32.715 5.567 ( 9.823 4.694 -2.108) 11.089 6.613 ( 26.985 -11.214 6.039) 29.840 6.967 ( 21.600 -2.790 4.818) 22.306 7.041 ( 11.573 3.029 4.608) 12.820 8.102 ( 3.672 18.772 2.583) 19.301 8.914 ( 31.791 4.918 -6.025) 32.728 9.058 ( 30.191 5.371 -0.185) 30.665 9.442 ( 9.519 -12.529 0.611) 15.747 12.822 ( -28.238 -12.399 -2.734) 30.961 13.245 ( 37.000 -10.638 1.546) 38.530 16.550 ( -14.123 -11.455 -2.072) 18.302 16.693 ( 11.651 11.057 -39.562) 42.699 17.965 ( -5.329 8.511 5.308) 11.358 19.757 ( 7.268 6.449 20.924) 23.070 21.104 ( -6.740 3.441 11.392) 13.677 ======================= Grid point 186 (39/112) ======================= q-point: ( 0.33 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.749 ( 11.766 -2.062 -0.435) 11.954 1.961 ( 10.709 3.822 0.034) 11.371 2.301 ( -1.436 5.228 -1.631) 5.662 2.464 ( 1.653 1.015 -5.195) 5.546 2.783 ( 12.559 4.660 -7.217) 15.216 3.271 ( 13.410 -5.329 5.837) 15.566 3.737 ( 12.873 -7.912 -3.767) 15.573 4.024 ( 17.532 -7.933 3.531) 19.564 4.882 ( 13.133 25.566 -0.706) 28.750 5.669 ( -0.028 3.848 -1.429) 4.105 7.105 ( 21.289 -17.160 3.816) 27.609 7.275 ( 12.452 -0.567 2.699) 12.754 7.415 ( 20.771 -1.705 4.698) 21.363 8.172 ( 2.697 17.470 3.420) 18.005 9.331 ( 12.659 -7.878 -4.703) 15.634 9.496 ( 16.872 -5.873 0.723) 17.880 9.990 ( 36.275 -7.029 -0.761) 36.958 12.260 ( -27.125 -11.912 -3.043) 29.781 13.997 ( 36.714 -13.696 1.061) 39.199 16.203 ( -19.105 -14.626 0.663) 24.070 16.892 ( 8.022 9.592 -24.302) 27.330 17.759 ( -13.341 7.138 7.046) 16.690 19.999 ( 14.616 9.893 9.962) 20.266 20.954 ( -8.239 6.048 8.113) 13.049 ======================= Grid point 187 (40/112) ======================= q-point: ( 0.42 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.945 ( 8.301 1.968 -0.394) 8.541 2.144 ( 6.735 1.459 -1.462) 7.045 2.232 ( -3.410 6.050 -1.909) 7.203 2.433 ( -4.209 0.636 -5.108) 6.649 3.103 ( 16.655 2.020 -10.756) 19.929 3.440 ( 2.558 -3.038 -2.048) 4.469 4.005 ( 13.295 -7.604 5.599) 16.307 4.279 ( 5.741 -13.487 6.005) 15.840 5.097 ( 10.418 21.314 -0.641) 23.732 5.574 ( -8.926 4.692 -1.196) 10.155 7.444 ( 11.912 -14.971 2.273) 19.266 7.493 ( 8.308 -4.530 2.101) 9.694 7.796 ( 16.572 1.600 4.284) 17.192 8.182 ( -2.256 13.047 3.953) 13.818 9.565 ( 11.118 -11.237 -3.506) 16.191 9.741 ( 6.335 -10.352 -1.256) 12.202 10.675 ( 30.937 -12.071 -0.284) 33.210 11.737 ( -24.959 -12.709 -2.132) 28.090 14.694 ( 32.213 -15.509 0.778) 35.760 15.785 ( -22.583 -15.892 0.682) 27.622 17.046 ( 7.966 8.793 -12.198) 17.017 17.480 ( -13.627 7.615 3.317) 15.959 20.293 ( 14.052 10.213 5.879) 18.339 20.772 ( -9.867 8.022 5.821) 13.985 ======================= Grid point 188 (41/112) ======================= q-point: (-0.50 0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.094 ( -6.528 4.095 -0.207) 7.709 2.094 ( 6.528 4.095 -0.207) 7.709 2.319 ( -6.755 1.207 -4.541) 8.229 2.319 ( 6.755 1.207 -4.541) 8.229 3.373 ( -8.973 -0.831 -8.653) 12.494 3.373 ( 8.973 -0.831 -8.653) 12.494 4.237 ( -8.493 -9.156 8.590) 15.158 4.237 ( 8.493 -9.156 8.590) 15.158 5.341 ( -13.109 10.432 -1.215) 16.797 5.341 ( 13.109 10.432 -1.215) 16.797 7.574 ( -0.927 -9.794 1.860) 10.012 7.574 ( 0.927 -9.794 1.860) 10.012 8.064 ( -9.727 7.241 4.159) 12.820 8.064 ( 9.727 7.241 4.159) 12.820 9.744 ( -5.440 -12.071 -2.680) 13.509 9.744 ( 5.440 -12.071 -2.680) 13.509 11.237 ( -25.549 -13.751 -0.770) 29.024 11.237 ( 25.549 -13.751 -0.770) 29.024 15.289 ( -26.943 -16.273 0.668) 31.483 15.289 ( 26.943 -16.273 0.668) 31.483 17.232 ( -10.783 8.352 -3.286) 14.030 17.232 ( 10.783 8.352 -3.286) 14.030 20.554 ( -11.847 9.426 4.927) 15.921 20.554 ( 11.847 9.426 4.927) 15.921 ======================= Grid point 197 (42/112) ======================= q-point: ( 0.17 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.004 ( 11.046 11.046 18.691) 24.360 1.542 ( 13.685 13.685 8.303) 21.059 2.198 ( 3.772 3.772 -5.277) 7.503 2.379 ( 4.233 4.233 3.238) 6.806 2.577 ( 8.070 8.070 -11.687) 16.335 3.052 ( 8.876 8.876 5.245) 13.604 3.140 ( 0.707 0.707 -6.965) 7.037 3.503 ( 5.527 5.527 1.731) 8.005 4.533 ( 28.425 28.425 -4.469) 40.446 5.487 ( 11.420 11.420 -3.606) 16.549 6.172 ( 7.656 7.656 6.835) 12.804 6.665 ( 10.355 10.355 6.156) 15.885 6.962 ( 7.039 7.039 4.851) 11.073 8.432 ( 15.723 15.723 -0.522) 22.242 8.500 ( 13.877 13.877 0.297) 19.628 8.755 ( 26.877 26.877 -3.805) 38.200 9.203 ( -10.570 -10.570 -0.414) 14.954 12.664 ( 15.749 15.749 2.597) 22.424 12.991 ( -23.400 -23.400 -2.487) 33.185 16.576 ( -15.015 -15.015 0.544) 21.241 16.684 ( 15.649 15.649 -48.309) 53.137 18.120 ( 5.381 5.381 1.512) 7.759 19.774 ( 3.565 3.565 25.601) 26.092 21.223 ( -0.700 -0.700 13.216) 13.253 ======================= Grid point 198 (43/112) ======================= q-point: ( 0.25 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.359 ( 20.261 0.197 11.310) 23.205 1.817 ( 12.524 5.885 6.300) 15.205 2.315 ( 7.181 6.297 -5.401) 10.972 2.482 ( 5.242 3.832 0.780) 6.540 2.728 ( 7.564 8.515 -7.278) 13.516 3.050 ( -0.185 4.048 -5.256) 6.637 3.346 ( 12.572 -5.247 -2.807) 13.909 3.666 ( 10.161 -0.045 6.154) 11.879 5.073 ( 23.073 28.545 -2.788) 36.810 5.708 ( 8.305 9.244 -3.461) 12.900 6.380 ( 14.007 -10.833 4.834) 18.355 6.931 ( 14.820 -0.237 5.755) 15.900 7.146 ( 11.276 7.124 4.059) 13.943 8.515 ( 1.150 19.573 3.316) 19.885 8.938 ( 17.194 -1.166 -1.432) 17.293 9.066 ( 2.503 -14.391 1.029) 14.644 9.324 ( 27.269 10.758 -5.224) 29.776 12.474 ( -27.160 -21.501 -3.729) 34.841 13.131 ( 28.701 1.447 2.027) 28.809 16.242 ( -18.077 -17.552 0.465) 25.201 16.926 ( 9.039 10.061 -30.448) 33.317 18.089 ( -7.535 2.193 5.380) 9.515 19.962 ( 13.892 13.755 12.923) 23.435 21.190 ( -2.685 4.517 10.267) 11.533 ======================= Grid point 199 (44/112) ======================= q-point: ( 0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.725 ( 15.458 0.376 3.249) 15.800 2.034 ( 9.285 3.398 3.570) 10.512 2.421 ( 1.434 4.018 -5.066) 6.623 2.522 ( -1.175 6.888 -2.659) 7.477 2.915 ( 11.252 8.180 -7.621) 15.862 3.172 ( 11.355 -3.858 1.499) 12.086 3.590 ( 12.114 -6.232 -2.076) 13.780 3.884 ( 10.581 -6.060 7.820) 14.486 5.407 ( 9.859 25.251 -2.661) 27.238 5.772 ( -1.616 6.179 -2.061) 6.712 6.735 ( 19.944 -18.624 1.335) 27.320 7.198 ( 10.770 -7.041 3.938) 13.456 7.433 ( 17.265 3.163 4.828) 18.205 8.499 ( -3.151 11.762 4.810) 13.092 9.087 ( 8.183 -15.688 -1.823) 17.788 9.343 ( 13.360 -6.437 0.824) 14.853 9.855 ( 25.397 -5.403 -4.206) 26.303 11.921 ( -27.495 -21.212 -3.990) 34.955 13.750 ( 31.482 -8.733 1.187) 32.693 15.851 ( -20.766 -19.456 0.463) 28.460 17.077 ( 6.704 7.966 -18.294) 21.049 17.874 ( -12.608 3.097 5.090) 13.945 20.272 ( 15.778 16.457 6.804) 23.792 21.112 ( -5.089 8.937 7.401) 12.671 ======================= Grid point 200 (45/112) ======================= q-point: ( 0.42 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.987 ( 11.005 2.190 -0.616) 11.238 2.198 ( 6.717 3.544 0.765) 7.633 2.363 ( -5.305 5.032 -4.270) 8.467 2.472 ( -3.878 4.565 -4.071) 7.242 3.166 ( 12.265 4.120 -7.531) 14.971 3.362 ( 5.013 -4.247 0.797) 6.618 3.850 ( 13.165 -6.746 4.006) 15.326 4.054 ( 5.256 -9.077 8.603) 13.566 5.507 ( 1.982 18.892 -3.009) 19.233 5.681 ( -6.358 5.403 -2.060) 8.594 7.114 ( 16.236 -17.506 -0.318) 23.879 7.356 ( 4.445 -9.126 1.881) 10.324 7.799 ( 18.106 -2.872 5.819) 19.234 8.377 ( -9.122 2.663 5.938) 11.206 9.295 ( 11.026 -13.461 -2.197) 17.538 9.511 ( 3.179 -8.838 -0.807) 9.427 10.355 ( 24.576 -18.341 -2.500) 30.767 11.376 ( -26.527 -22.457 -3.154) 34.899 14.364 ( 29.158 -15.377 0.624) 32.970 15.409 ( -23.160 -20.212 0.406) 30.742 17.216 ( 7.517 7.236 -9.743) 14.276 17.617 ( -12.364 4.991 1.770) 13.451 20.568 ( 13.376 16.196 4.592) 21.501 20.985 ( -7.556 12.286 5.279) 15.360 ======================= Grid point 201 (46/112) ======================= q-point: (-0.50 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.179 ( -7.946 3.495 -1.855) 8.877 2.179 ( 7.946 3.495 -1.855) 8.877 2.371 ( -5.578 4.344 -3.147) 7.739 2.371 ( 5.578 4.344 -3.147) 7.739 3.354 ( -5.469 -0.958 -4.300) 7.022 3.354 ( 5.469 -0.958 -4.300) 7.022 4.055 ( -5.648 -7.955 8.261) 12.784 4.055 ( 5.648 -7.955 8.261) 12.784 5.561 ( -4.490 10.536 -2.835) 11.798 5.561 ( 4.490 10.536 -2.835) 11.798 7.345 ( -6.089 -12.773 0.127) 14.151 7.345 ( 6.089 -12.773 0.127) 14.151 8.134 ( -14.728 -3.470 6.322) 16.399 8.134 ( 14.728 -3.470 6.322) 16.399 9.477 ( -6.077 -10.827 -2.025) 12.580 9.477 ( 6.077 -10.827 -2.025) 12.580 10.855 ( -25.319 -23.136 -2.158) 34.365 10.855 ( 25.319 -23.136 -2.158) 34.365 14.917 ( -25.844 -19.067 0.398) 32.119 14.917 ( 25.844 -19.067 0.398) 32.119 17.391 ( -9.975 6.468 -3.258) 12.327 17.391 ( 9.975 6.468 -3.258) 12.327 20.806 ( -10.279 14.688 4.272) 18.430 20.806 ( 10.279 14.688 4.272) 18.430 ======================= Grid point 211 (47/112) ======================= q-point: ( 0.25 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( 12.607 12.607 15.491) 23.619 1.948 ( 7.269 7.269 5.102) 11.476 2.420 ( 3.530 3.530 -5.665) 7.551 2.631 ( 9.209 9.209 0.720) 13.043 2.886 ( 7.054 7.054 -7.869) 12.705 3.087 ( -0.070 -0.070 -14.065) 14.065 3.333 ( 4.655 4.655 4.257) 7.840 3.696 ( 3.523 3.523 10.064) 11.230 5.586 ( 20.903 20.903 -3.755) 29.799 5.919 ( 9.397 9.397 -5.685) 14.454 6.210 ( -3.817 -3.817 4.536) 7.050 6.957 ( 2.361 2.361 6.089) 6.944 7.312 ( 8.859 8.859 3.556) 13.023 8.700 ( -3.687 -3.687 5.373) 7.487 8.765 ( -8.096 -8.096 0.101) 11.451 9.094 ( 14.712 14.712 0.250) 20.808 9.565 ( 11.356 11.356 -6.321) 17.260 11.986 ( -26.394 -26.394 -4.699) 37.621 13.306 ( 14.849 14.849 1.724) 21.070 15.862 ( -20.031 -20.031 0.379) 28.331 17.089 ( 6.539 6.539 -20.225) 22.239 18.042 ( -6.232 -6.232 4.775) 10.023 20.284 ( 17.351 17.351 7.171) 25.564 21.265 ( 2.553 2.553 8.197) 8.957 ======================= Grid point 212 (48/112) ======================= q-point: ( 0.33 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.789 ( 14.598 6.205 9.964) 18.732 2.108 ( 8.428 4.212 4.004) 10.237 2.460 ( 0.105 1.118 -7.499) 7.583 2.704 ( -2.420 8.503 0.519) 8.856 3.075 ( 11.591 4.401 -3.319) 12.835 3.137 ( 5.637 3.174 -7.584) 9.968 3.484 ( 9.689 -4.442 2.387) 10.923 3.807 ( 6.933 -0.646 10.519) 12.615 5.852 ( 3.394 16.361 -4.886) 17.409 5.925 ( -4.211 10.790 -2.315) 11.812 6.381 ( 17.107 -15.813 -1.433) 23.340 7.019 ( 4.403 -10.296 5.452) 12.455 7.485 ( 7.858 0.751 2.970) 8.434 8.503 ( -13.686 -11.641 6.683) 19.169 8.783 ( 9.371 -11.600 0.658) 14.927 9.386 ( 11.895 10.718 0.134) 16.012 9.780 ( 10.577 -1.805 -5.556) 12.083 11.433 ( -28.218 -26.702 -4.867) 39.153 13.677 ( 20.844 1.245 0.948) 20.902 15.442 ( -21.632 -20.957 0.318) 30.120 17.207 ( 5.638 5.191 -12.949) 15.047 17.872 ( -9.887 -2.955 2.859) 10.708 20.625 ( 15.847 17.723 4.496) 24.197 21.283 ( -0.806 7.505 6.001) 9.643 ======================= Grid point 213 (49/112) ======================= q-point: ( 0.42 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.045 ( 10.826 3.895 2.437) 11.761 2.266 ( 5.846 2.768 1.970) 6.762 2.421 ( -2.577 2.307 -6.269) 7.160 2.611 ( -5.859 7.273 0.366) 9.347 3.253 ( 6.418 3.970 -2.879) 8.077 3.286 ( 6.146 -2.887 1.409) 6.935 3.717 ( 12.713 -7.592 3.870) 15.305 3.934 ( 4.337 -2.053 8.846) 10.064 5.775 ( -4.359 4.770 -2.935) 7.097 5.861 ( -5.392 15.723 -5.195) 17.415 6.752 ( 18.255 -17.953 -3.192) 25.802 7.126 ( 3.945 -13.573 2.790) 14.408 7.618 ( 6.585 -15.409 3.702) 17.161 8.181 ( -17.556 -20.783 7.913) 28.333 9.086 ( 18.505 -7.108 -0.090) 19.823 9.527 ( 1.399 9.773 -0.233) 9.875 10.018 ( 13.799 -12.636 -3.911) 19.115 10.867 ( -27.404 -27.326 -4.075) 38.914 14.112 ( 22.012 -9.472 0.361) 23.966 14.999 ( -22.133 -20.139 0.210) 29.925 17.329 ( 6.667 4.104 -7.693) 10.976 17.668 ( -10.009 0.238 -0.002) 10.012 20.907 ( 12.041 16.590 3.490) 20.794 21.232 ( -4.340 11.511 4.333) 13.043 ======================= Grid point 214 (50/112) ======================= q-point: (-0.50 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.230 ( -7.374 2.003 -2.213) 7.956 2.230 ( 7.374 2.003 -2.213) 7.956 2.481 ( -6.622 5.824 0.278) 8.823 2.481 ( 6.622 5.824 0.278) 8.823 3.334 ( -1.138 -0.989 0.043) 1.509 3.334 ( 1.138 -0.989 0.043) 1.509 3.924 ( -6.073 -5.452 7.112) 10.825 3.924 ( 6.073 -5.452 7.112) 10.825 5.758 ( -2.991 9.307 -4.573) 10.792 5.758 ( 2.991 9.307 -4.573) 10.792 7.061 ( -10.830 -15.377 -1.973) 18.911 7.061 ( 10.830 -15.377 -1.973) 18.911 7.836 ( -15.354 -24.778 7.154) 30.015 7.836 ( 15.354 -24.778 7.154) 30.015 9.420 ( -12.160 4.160 -0.519) 12.862 9.420 ( 12.160 4.160 -0.519) 12.862 10.366 ( -21.382 -23.455 -3.233) 31.902 10.366 ( 21.382 -23.455 -3.233) 31.902 14.555 ( -22.016 -16.565 0.152) 27.552 14.555 ( 22.016 -16.565 0.152) 27.552 17.481 ( -8.492 2.594 -3.523) 9.553 17.481 ( 8.492 2.594 -3.523) 9.553 21.108 ( -8.007 14.507 3.478) 16.932 21.108 ( 8.007 14.507 3.478) 16.932 ======================= Grid point 225 (51/112) ======================= q-point: ( 0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.960 ( 9.855 9.855 12.170) 18.503 2.207 ( 5.544 5.544 2.829) 8.335 2.473 ( -0.050 -0.050 -7.944) 7.944 2.793 ( -0.342 -0.342 4.886) 4.910 3.131 ( 5.034 5.034 -3.401) 7.890 3.257 ( 4.590 4.590 -5.128) 8.272 3.437 ( 1.149 1.149 6.855) 7.045 3.864 ( 5.250 5.250 7.966) 10.890 5.966 ( -4.421 -4.421 0.095) 6.254 6.188 ( 7.840 7.840 -5.964) 12.589 6.207 ( 4.708 4.708 -7.664) 10.152 6.823 ( -6.969 -6.969 5.568) 11.320 7.429 ( -6.778 -6.778 0.052) 9.586 8.137 ( -22.039 -22.039 8.635) 32.342 8.708 ( 4.803 4.803 0.986) 6.863 9.641 ( 11.932 11.932 0.443) 16.880 9.800 ( 3.921 3.921 -4.362) 7.055 10.868 ( -28.956 -28.956 -5.008) 41.255 13.776 ( 7.958 7.958 0.409) 11.262 15.016 ( -21.050 -21.050 0.242) 29.770 17.300 ( 4.385 4.385 -9.164) 11.066 17.775 ( -6.191 -6.191 0.615) 8.776 20.957 ( 14.830 14.830 3.287) 21.228 21.398 ( 3.651 3.651 4.487) 6.841 ======================= Grid point 226 (52/112) ======================= q-point: ( 0.42 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.145 ( 7.945 5.770 7.009) 12.064 2.307 ( 2.689 1.572 0.593) 3.171 2.474 ( 1.769 2.699 -2.466) 4.061 2.718 ( -6.082 2.815 5.013) 8.370 3.253 ( 5.318 -0.021 0.073) 5.318 3.313 ( 1.628 1.664 -0.004) 2.328 3.555 ( 10.474 -7.123 7.968) 14.965 3.935 ( -0.483 0.017 6.519) 6.537 5.866 ( -1.211 4.882 -3.031) 5.872 6.164 ( -8.839 14.214 -7.413) 18.306 6.431 ( 14.234 -12.589 -6.326) 20.028 6.830 ( 5.404 -15.109 3.317) 16.385 7.227 ( -10.642 -21.906 -1.049) 24.377 7.682 ( -22.284 -25.971 9.067) 35.401 8.974 ( 20.773 -3.885 0.386) 21.137 9.782 ( -0.939 12.986 0.314) 13.024 9.916 ( 6.615 2.117 -2.447) 7.363 10.307 ( -24.195 -27.658 -4.035) 36.968 13.979 ( 11.996 -3.962 0.031) 12.633 14.608 ( -19.160 -18.463 0.115) 26.608 17.393 ( 5.056 2.650 -6.392) 8.570 17.640 ( -6.909 -2.637 -1.683) 7.584 21.210 ( 10.173 13.084 2.769) 16.803 21.427 ( -0.782 7.573 3.350) 8.318 ======================= Grid point 227 (53/112) ======================= q-point: (-0.50 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.274 ( -4.773 2.478 0.745) 5.430 2.274 ( 4.773 2.478 0.745) 5.430 2.579 ( -7.152 3.467 3.745) 8.786 2.579 ( 7.152 3.467 3.745) 8.786 3.318 ( -1.315 -0.460 0.996) 1.712 3.318 ( 1.315 -0.460 0.996) 1.712 3.804 ( -11.659 -7.213 8.243) 15.997 3.804 ( 11.659 -7.213 8.243) 15.997 5.956 ( -9.214 10.862 -6.235) 15.549 5.956 ( 9.214 10.862 -6.235) 15.549 6.736 ( -14.519 -16.418 -4.902) 22.459 6.736 ( 14.519 -16.418 -4.902) 22.459 7.280 ( -15.847 -27.131 6.952) 32.180 7.280 ( 15.847 -27.131 6.952) 32.180 9.471 ( -25.684 -4.335 -0.670) 26.056 9.471 ( 25.684 -4.335 -0.670) 26.056 10.038 ( -5.889 -5.284 -1.845) 8.124 10.038 ( 5.889 -5.284 -1.845) 8.124 14.257 ( -15.660 -12.962 -0.024) 20.328 14.257 ( 15.660 -12.962 -0.024) 20.328 17.507 ( -6.214 0.327 -4.006) 7.400 17.507 ( 6.214 0.327 -4.006) 7.400 21.365 ( -5.348 10.699 2.781) 12.281 21.365 ( 5.348 10.699 2.780) 12.281 ======================= Grid point 239 (54/112) ======================= q-point: ( 0.42 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.257 ( 4.798 4.798 8.646) 10.991 2.334 ( 0.817 0.817 0.839) 1.428 2.530 ( 3.257 3.257 1.881) 4.975 2.713 ( -3.149 -3.149 7.313) 8.562 3.280 ( 2.226 2.226 -0.695) 3.224 3.328 ( 0.071 0.071 0.535) 0.544 3.490 ( 1.811 1.811 11.283) 11.570 3.859 ( -8.347 -8.347 8.534) 14.566 5.990 ( 7.960 7.960 -4.161) 12.002 6.301 ( 0.313 0.313 -7.761) 7.774 6.386 ( 2.225 2.225 -10.690) 11.144 6.585 ( -3.710 -3.710 4.598) 6.976 6.798 ( -18.713 -18.713 -4.240) 26.801 7.196 ( -21.805 -21.805 7.492) 31.734 8.995 ( 7.408 7.408 0.172) 10.478 9.742 ( -24.729 -24.729 -3.142) 35.113 10.020 ( 5.915 5.915 -0.564) 8.384 10.021 ( 6.625 6.625 0.619) 9.390 13.952 ( 1.466 1.466 -0.134) 2.078 14.273 ( -14.380 -14.380 0.028) 20.337 17.445 ( 2.673 2.673 -5.463) 6.644 17.575 ( -3.565 -3.565 -3.208) 5.975 21.423 ( 7.974 7.974 2.378) 11.525 21.530 ( 2.578 2.578 2.638) 4.501 ======================= Grid point 240 (55/112) ======================= q-point: (-0.50 0.42 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.325 ( -1.886 2.316 4.939) 5.772 2.325 ( 1.886 2.316 4.939) 5.772 2.618 ( -5.316 0.749 5.458) 7.656 2.618 ( 5.316 0.749 5.458) 7.656 3.317 ( -1.183 0.252 0.039) 1.210 3.317 ( 1.183 0.252 0.039) 1.210 3.637 ( -11.490 -8.260 11.557) 18.270 3.637 ( 11.490 -8.260 11.557) 18.270 6.196 ( -11.892 12.307 -6.280) 18.229 6.196 ( 11.892 12.307 -6.280) 18.229 6.444 ( -11.622 -10.889 -7.139) 17.453 6.444 ( 11.622 -10.889 -7.139) 17.453 6.817 ( -15.510 -18.788 3.949) 24.681 6.817 ( 15.510 -18.788 3.949) 24.681 9.278 ( -19.779 -10.107 -1.163) 22.242 9.278 ( 19.779 -10.107 -1.163) 22.242 10.092 ( -0.304 5.582 0.288) 5.598 10.092 ( 0.304 5.582 0.288) 5.598 14.046 ( -7.985 -7.585 -0.091) 11.014 14.046 ( 7.985 -7.585 -0.091) 11.014 17.505 ( -3.291 -0.287 -4.475) 5.562 17.505 ( 3.291 -0.287 -4.475) 5.562 21.529 ( -2.633 5.482 2.318) 6.508 21.529 ( 2.633 5.482 2.318) 6.508 ======================= Grid point 259 (56/112) ======================= q-point: (-0.50 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.351 ( 0.000 0.000 7.248) 7.248 2.351 ( 0.000 0.000 7.248) 7.248 2.623 ( 0.000 0.000 5.337) 5.337 2.623 ( 0.000 0.000 5.337) 5.337 3.321 ( 0.000 0.000 -0.417) 0.417 3.321 ( 0.000 0.000 -0.417) 0.417 3.540 ( 0.000 0.000 13.382) 13.382 3.540 ( 0.000 0.000 13.382) 13.382 6.293 ( 0.000 0.000 -6.564) 6.564 6.293 ( 0.000 0.000 -6.564) 6.564 6.471 ( 0.000 0.000 -8.704) 8.704 6.471 ( 0.000 0.000 -8.704) 8.704 6.520 ( -0.000 -0.000 3.285) 3.285 6.520 ( 0.000 0.000 3.285) 3.285 9.167 ( 0.000 0.000 -0.561) 0.561 9.167 ( 0.000 0.000 -0.561) 0.561 10.157 ( 0.000 0.000 0.646) 0.646 10.157 ( 0.000 0.000 0.646) 0.646 13.967 ( 0.000 0.000 -0.100) 0.100 13.967 ( 0.000 0.000 -0.100) 0.100 17.501 ( 0.000 0.000 -4.669) 4.669 17.501 ( 0.000 0.000 -4.669) 4.669 21.584 ( 0.000 0.000 2.157) 2.157 21.584 ( 0.000 0.000 2.157) 2.157 ======================= Grid point 338 (57/112) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( 0.000 0.000 22.757) 22.757 0.981 ( 0.000 0.000 22.757) 22.757 1.794 ( 0.000 0.000 -16.660) 16.660 1.794 ( -0.000 -0.000 -16.660) 16.660 1.868 ( -0.000 -0.000 45.900) 45.900 2.692 ( 0.000 0.000 5.042) 5.042 2.692 ( -0.000 -0.000 5.042) 5.042 3.396 ( 0.000 0.000 -17.822) 17.822 3.871 ( -0.000 -0.000 -18.967) 18.967 4.832 ( 0.000 0.000 -2.377) 2.377 4.832 ( 0.000 0.000 -2.377) 2.377 6.207 ( 0.000 0.000 5.599) 5.599 6.207 ( -0.000 -0.000 5.599) 5.599 7.182 ( 0.000 0.000 8.750) 8.750 7.891 ( -0.000 -0.000 1.501) 1.501 7.891 ( 0.000 0.000 1.501) 1.501 9.588 ( 0.000 0.000 1.082) 1.082 11.986 ( 0.000 0.000 1.762) 1.762 11.986 ( 0.000 0.000 1.762) 1.762 14.494 ( 0.000 0.000 -3.003) 3.003 17.231 ( 0.000 -0.000 0.927) 0.927 17.231 ( 0.000 0.000 0.927) 0.927 21.159 ( 0.000 0.000 -0.057) 0.057 22.007 ( 0.000 0.000 2.311) 2.311 ======================= Grid point 339 (58/112) ======================= q-point: ( 0.08 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( 8.838 0.000 23.915) 25.496 1.222 ( 17.270 0.000 17.151) 24.340 1.911 ( 12.124 0.000 -14.847) 19.169 1.949 ( 9.491 0.000 -7.405) 12.038 2.115 ( 22.589 0.000 24.359) 33.221 2.732 ( 4.843 0.000 4.754) 6.786 2.747 ( 6.229 0.000 6.685) 9.137 3.382 ( -4.115 0.000 -21.633) 22.021 3.517 ( -12.558 0.000 -7.467) 14.611 4.945 ( 10.600 0.000 -2.232) 10.833 5.375 ( 38.632 0.000 1.159) 38.649 6.332 ( 12.030 0.000 5.367) 13.173 6.654 ( 39.095 0.000 -4.409) 39.342 7.029 ( -7.351 0.000 9.671) 12.147 7.889 ( -0.141 0.000 1.531) 1.537 8.065 ( 16.301 0.000 1.200) 16.345 9.559 ( -2.284 0.000 0.655) 2.376 12.179 ( 18.670 0.000 1.699) 18.748 13.017 ( 75.303 0.000 -21.325) 78.264 14.268 ( -17.214 0.000 -10.172) 19.994 17.169 ( -6.055 0.000 0.918) 6.124 17.423 ( 16.507 0.000 1.236) 16.553 20.900 ( -23.731 0.000 3.809) 24.035 21.830 ( -13.166 0.000 12.451) 18.121 ======================= Grid point 340 (59/112) ======================= q-point: ( 0.17 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.306 ( 11.877 0.000 18.134) 21.678 1.492 ( 9.549 0.000 6.865) 11.761 2.065 ( 2.554 0.000 -13.420) 13.661 2.194 ( 11.045 0.000 -6.006) 12.572 2.523 ( 12.285 0.000 14.534) 19.031 2.968 ( 14.703 0.000 15.197) 21.146 2.969 ( 21.004 0.000 2.491) 21.151 3.258 ( 1.934 0.000 -17.449) 17.556 3.668 ( 19.031 0.000 -12.360) 22.692 5.215 ( 14.900 0.000 -1.874) 15.017 6.180 ( 39.640 0.000 7.857) 40.411 6.662 ( 19.951 0.000 4.775) 20.514 6.960 ( 3.578 0.000 3.295) 4.863 7.649 ( 53.042 0.000 -5.651) 53.343 7.891 ( 0.545 0.000 1.612) 1.702 8.497 ( 25.234 0.000 1.202) 25.262 9.521 ( -0.630 0.000 0.112) 0.640 12.702 ( 32.202 0.000 1.534) 32.239 13.507 ( -25.434 0.000 2.042) 25.516 14.712 ( 56.497 0.000 -45.853) 72.762 16.994 ( -11.205 0.000 0.893) 11.241 17.768 ( 14.902 0.000 1.577) 14.986 20.385 ( -22.948 0.000 12.524) 26.143 21.571 ( -12.449 0.000 14.710) 19.270 ======================= Grid point 341 (60/112) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.586 ( 14.961 0.000 7.661) 16.808 1.652 ( 7.056 0.000 1.976) 7.328 2.137 ( 6.406 0.000 -11.459) 13.128 2.294 ( 0.398 0.000 -0.770) 0.867 2.601 ( -1.099 0.000 0.463) 1.193 3.203 ( 8.316 0.000 0.672) 8.343 3.515 ( 19.490 0.000 3.620) 19.823 3.533 ( 31.957 0.000 0.452) 31.960 4.136 ( 23.934 0.000 -7.818) 25.179 5.486 ( 10.679 0.000 -1.436) 10.775 6.908 ( 31.116 0.000 8.451) 32.243 7.095 ( 22.064 0.000 4.034) 22.430 7.114 ( 11.565 0.000 2.743) 11.886 7.919 ( 2.335 0.000 1.725) 2.903 8.686 ( 45.656 0.000 -6.114) 46.064 9.032 ( 27.062 0.000 0.340) 27.064 9.595 ( 10.762 0.000 0.599) 10.779 12.909 ( -30.466 0.000 -1.409) 30.499 13.423 ( 38.114 0.000 1.318) 38.137 15.666 ( 37.371 0.000 -33.161) 49.962 16.727 ( -15.142 0.000 0.859) 15.166 17.931 ( 0.046 0.000 2.689) 2.690 20.086 ( -5.883 0.000 13.001) 14.270 21.321 ( -12.547 0.000 11.322) 16.900 ======================= Grid point 342 (61/112) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 266 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.790 ( 6.777 0.000 0.472) 6.793 1.856 ( 11.292 0.000 -0.624) 11.309 2.258 ( -3.409 0.000 0.396) 3.432 2.319 ( 7.828 0.000 -6.437) 10.135 2.599 ( 4.987 0.000 -6.119) 7.894 3.330 ( 4.014 0.000 -5.078) 6.473 3.909 ( 18.622 0.000 8.051) 20.288 4.174 ( 30.824 0.000 0.006) 30.824 4.519 ( 12.572 0.000 -1.646) 12.679 5.605 ( 0.621 0.000 -0.999) 1.177 7.328 ( 14.379 0.000 3.235) 14.738 7.476 ( 19.568 0.000 5.978) 20.461 7.515 ( 18.963 0.000 3.321) 19.251 7.982 ( 3.552 0.000 1.850) 4.005 9.307 ( 18.297 0.000 -4.381) 18.814 9.527 ( 19.922 0.000 -1.802) 20.004 10.095 ( 36.543 0.000 1.130) 36.560 12.329 ( -26.766 0.000 -2.175) 26.855 14.190 ( 37.284 0.000 1.110) 37.301 16.265 ( 23.840 0.000 -20.339) 31.337 16.389 ( -18.398 0.000 0.828) 18.417 17.778 ( -13.871 0.000 3.539) 14.315 20.120 ( 7.549 0.000 9.014) 11.757 21.067 ( -12.586 0.000 7.946) 14.884 ======================= Grid point 343 (62/112) ======================= q-point: ( 0.42 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.925 ( 6.630 0.000 0.167) 6.632 2.052 ( 8.652 0.000 -3.803) 9.451 2.169 ( -5.175 0.000 0.482) 5.198 2.327 ( -4.301 0.000 -4.525) 6.243 2.870 ( 17.508 0.000 -8.501) 19.463 3.342 ( -3.340 0.000 -6.980) 7.738 4.248 ( 14.955 0.000 7.782) 16.859 4.626 ( -1.318 0.000 2.928) 3.211 4.750 ( 25.993 0.000 -0.173) 25.994 5.506 ( -10.229 0.000 -0.628) 10.249 7.600 ( 12.087 0.000 2.806) 12.409 7.750 ( 7.331 0.000 4.801) 8.763 7.835 ( 12.421 0.000 2.734) 12.719 8.038 ( 1.289 0.000 2.023) 2.399 9.604 ( 12.718 0.000 -3.789) 13.270 9.804 ( 6.991 0.000 -2.615) 7.464 10.818 ( 32.446 0.000 0.824) 32.457 11.835 ( -22.746 0.000 -1.291) 22.783 14.897 ( 32.554 0.000 0.951) 32.568 15.984 ( -22.041 0.000 0.820) 22.056 16.682 ( 18.750 0.000 -10.531) 21.505 17.436 ( -18.835 0.000 1.471) 18.892 20.324 ( 11.705 0.000 6.081) 13.191 20.816 ( -12.408 0.000 5.754) 13.678 ======================= Grid point 344 (63/112) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 154 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.054 ( -6.154 0.000 0.293) 6.161 2.054 ( 6.154 0.000 0.293) 6.161 2.210 ( -6.977 0.000 -4.548) 8.329 2.210 ( 6.977 0.000 -4.548) 8.329 3.184 ( -12.335 0.000 -8.176) 14.799 3.184 ( 12.335 0.000 -8.176) 14.799 4.503 ( -10.032 0.000 6.102) 11.742 4.503 ( 10.032 0.000 6.102) 11.742 5.207 ( -19.158 0.000 -0.360) 19.161 5.207 ( 19.158 0.000 -0.360) 19.161 7.775 ( -4.401 0.000 3.537) 5.646 7.775 ( 4.401 0.000 3.537) 5.646 8.007 ( -4.780 0.000 2.305) 5.307 8.007 ( 4.780 0.000 2.305) 5.307 9.805 ( -6.128 0.000 -3.414) 7.015 9.805 ( 6.128 0.000 -3.414) 7.015 11.378 ( -23.989 0.000 0.107) 23.989 11.378 ( 23.989 0.000 0.107) 23.989 15.494 ( -26.867 0.000 0.856) 26.880 15.494 ( 26.867 0.000 0.856) 26.880 17.054 ( -18.726 0.000 -3.371) 19.027 17.054 ( 18.726 0.000 -3.371) 19.027 20.568 ( -12.276 0.000 5.074) 13.283 20.568 ( 12.276 0.000 5.074) 13.283 ======================= Grid point 352 (64/112) ======================= q-point: ( 0.08 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.113 ( 5.985 5.985 23.356) 24.842 1.342 ( 8.997 8.997 18.873) 22.762 1.947 ( 6.908 6.908 -17.706) 20.223 1.994 ( 3.558 3.558 -3.750) 6.276 2.338 ( 10.906 10.906 16.484) 22.574 2.831 ( 6.460 6.460 4.612) 10.234 2.872 ( 16.577 16.577 9.337) 25.234 3.288 ( -9.331 -9.331 -19.356) 23.426 3.519 ( 6.896 6.896 -10.324) 14.202 5.013 ( 8.320 8.320 -2.249) 11.980 5.670 ( 24.211 24.211 4.401) 34.520 6.387 ( 8.334 8.334 5.515) 13.013 6.935 ( 4.451 4.451 -1.270) 6.422 7.106 ( 27.435 27.435 1.960) 38.849 8.059 ( 8.111 8.111 1.133) 11.526 8.087 ( 10.028 10.028 1.618) 14.274 9.504 ( -4.590 -4.590 0.283) 6.497 12.189 ( 9.777 9.777 2.246) 14.007 13.627 ( 22.351 22.351 -6.455) 32.262 14.243 ( 17.257 17.257 -34.257) 42.061 17.063 ( -8.219 -8.219 0.792) 11.650 17.622 ( 15.632 15.632 1.445) 22.154 20.687 ( -18.784 -18.784 7.791) 27.684 21.735 ( -7.895 -7.895 14.716) 18.472 ======================= Grid point 353 (65/112) ======================= q-point: ( 0.17 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.315 ( 12.012 2.054 19.890) 23.327 1.565 ( 11.799 6.604 10.446) 17.087 2.058 ( 2.854 -0.554 -7.690) 8.221 2.167 ( 12.883 1.328 -13.510) 18.715 2.484 ( 5.971 -2.062 11.190) 12.851 2.944 ( 3.130 4.648 3.332) 6.520 3.137 ( 5.824 -2.250 -3.486) 7.151 3.314 ( 16.197 9.982 -2.791) 19.229 3.875 ( 27.186 21.881 -8.862) 36.006 5.258 ( 14.416 4.753 -2.161) 15.332 6.212 ( 27.876 3.386 7.258) 29.004 6.665 ( 18.165 2.075 5.145) 18.993 6.975 ( 4.492 1.941 3.518) 6.027 7.896 ( 42.024 21.855 -4.898) 47.620 8.114 ( 5.541 19.792 0.420) 20.557 8.523 ( 25.577 2.908 1.354) 25.777 9.415 ( -3.099 -9.679 -0.238) 10.166 12.599 ( 28.910 -3.393 2.053) 29.181 13.363 ( -27.511 -15.001 0.521) 31.339 15.129 ( 47.343 34.006 -42.125) 71.919 16.858 ( -12.143 -11.389 0.713) 16.664 17.931 ( 12.571 13.019 1.702) 18.177 20.292 ( -16.947 -7.848 12.902) 22.699 21.555 ( -9.677 -1.677 14.022) 17.119 ======================= Grid point 354 (66/112) ======================= q-point: ( 0.25 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.564 ( 12.055 0.934 10.734) 16.168 1.779 ( 9.591 9.088 2.803) 13.507 2.148 ( 7.030 1.239 -6.870) 9.907 2.324 ( 2.147 3.302 -5.780) 6.994 2.579 ( 1.413 -2.060 -1.233) 2.786 3.093 ( 13.306 -8.226 3.158) 15.959 3.355 ( 15.833 -3.652 -3.003) 16.524 3.672 ( 18.686 3.546 0.238) 19.021 4.450 ( 26.548 26.276 -3.213) 37.491 5.525 ( 10.510 3.788 -1.818) 11.319 6.748 ( 24.772 -13.210 6.372) 28.788 7.064 ( 19.055 -1.871 4.073) 19.575 7.133 ( 12.151 2.805 3.657) 12.996 8.164 ( 4.657 20.118 3.215) 20.898 8.785 ( 36.117 8.389 -5.997) 37.561 9.051 ( 25.955 2.055 -0.229) 26.037 9.453 ( 10.514 -13.282 0.341) 16.943 12.769 ( -29.610 -13.494 -2.072) 32.605 13.277 ( 36.470 -10.059 1.386) 37.857 15.917 ( 31.279 20.765 -29.779) 47.920 16.576 ( -15.833 -13.252 0.606) 20.656 18.045 ( -2.194 8.795 2.872) 9.509 20.098 ( -1.593 1.869 11.797) 12.050 21.349 ( -10.703 2.558 10.842) 15.448 ======================= Grid point 355 (67/112) ======================= q-point: ( 0.33 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.779 ( 9.346 0.869 3.847) 10.144 1.951 ( 7.503 7.057 -1.383) 10.393 2.276 ( -0.088 2.360 -0.726) 2.471 2.344 ( 2.520 1.873 -5.864) 6.652 2.624 ( 7.798 2.900 -7.733) 11.358 3.307 ( 6.301 -2.469 -2.270) 7.138 3.770 ( 22.664 -10.936 6.833) 26.076 4.050 ( 18.395 -4.755 -1.131) 19.034 4.869 ( 14.677 24.359 -0.563) 28.444 5.639 ( 0.482 3.228 -1.289) 3.509 7.192 ( 19.017 -19.821 4.101) 27.773 7.332 ( 11.648 -0.959 2.548) 11.962 7.511 ( 20.230 0.004 4.135) 20.648 8.253 ( 3.468 19.414 4.024) 20.127 9.240 ( 13.589 -6.754 -3.966) 15.684 9.485 ( 16.372 -4.371 -1.382) 17.002 9.980 ( 36.009 -10.368 -0.165) 37.472 12.197 ( -26.800 -12.851 -2.696) 29.844 14.020 ( 36.323 -13.641 0.990) 38.813 16.218 ( -18.640 -14.572 0.685) 23.670 16.436 ( 20.476 13.600 -18.472) 30.748 17.863 ( -14.377 6.469 3.480) 16.145 20.194 ( 9.394 7.375 8.005) 14.378 21.127 ( -11.295 5.590 7.720) 14.779 ======================= Grid point 356 (68/112) ======================= q-point: ( 0.42 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.948 ( 7.670 2.127 1.068) 8.031 2.092 ( 6.695 3.934 -3.542) 8.535 2.207 ( -5.008 3.674 -0.579) 6.238 2.321 ( -3.976 -0.324 -5.101) 6.476 2.910 ( 16.837 3.965 -7.706) 18.936 3.347 ( -2.429 0.405 -5.230) 5.781 4.169 ( 16.044 -7.888 9.114) 20.068 4.362 ( 10.323 -11.843 1.548) 15.787 5.086 ( 9.379 19.178 -0.349) 21.352 5.549 ( -8.914 3.817 -1.055) 9.754 7.496 ( 10.800 -17.543 2.463) 20.748 7.538 ( 7.887 -5.467 2.032) 9.810 7.886 ( 16.524 3.832 4.028) 17.434 8.274 ( -2.005 15.379 4.431) 16.130 9.487 ( 11.586 -10.797 -3.661) 16.255 9.703 ( 4.791 -9.474 -2.194) 10.841 10.671 ( 31.090 -14.034 -0.081) 34.111 11.694 ( -23.493 -13.685 -1.810) 27.249 14.711 ( 32.015 -15.740 0.735) 35.683 15.800 ( -22.643 -16.163 0.703) 27.829 16.811 ( 17.363 10.561 -9.763) 22.546 17.525 ( -18.172 6.922 1.328) 19.491 20.418 ( 12.060 9.080 5.554) 16.086 20.897 ( -11.573 7.672 5.599) 14.972 ======================= Grid point 357 (69/112) ======================= q-point: (-0.50 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.090 ( -6.473 3.176 -0.043) 7.210 2.090 ( 6.473 3.176 -0.043) 7.210 2.219 ( -5.856 1.378 -4.608) 7.578 2.219 ( 5.856 1.378 -4.608) 7.578 3.206 ( -11.431 2.198 -6.838) 13.501 3.206 ( 11.431 2.198 -6.838) 13.501 4.399 ( -6.099 -8.545 6.557) 12.378 4.399 ( 6.099 -8.545 6.557) 12.378 5.316 ( -12.976 8.942 -1.112) 15.798 5.316 ( 12.976 8.942 -1.112) 15.798 7.615 ( -0.859 -11.669 1.886) 11.851 7.615 ( 0.859 -11.669 1.886) 11.851 8.156 ( -9.829 9.731 4.282) 14.479 8.156 ( 9.829 9.731 4.282) 14.479 9.680 ( -6.413 -11.614 -3.208) 13.649 9.680 ( 6.413 -11.614 -3.208) 13.649 11.223 ( -24.399 -15.014 -0.520) 28.654 11.223 ( 24.399 -15.014 -0.520) 28.654 15.303 ( -26.925 -16.584 0.654) 31.629 15.303 ( 26.925 -16.584 0.654) 31.629 17.161 ( -17.728 8.527 -3.221) 19.934 17.161 ( 17.728 8.527 -3.221) 19.934 20.661 ( -11.912 8.898 4.825) 15.632 20.661 ( 11.912 8.898 4.825) 15.632 ======================= Grid point 366 (70/112) ======================= q-point: ( 0.17 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.435 ( 9.803 9.803 22.994) 26.850 1.744 ( 10.708 10.708 10.731) 18.560 2.083 ( 3.794 3.794 -6.190) 8.191 2.288 ( 9.519 9.519 -17.075) 21.744 2.463 ( 0.212 0.212 5.924) 5.931 2.978 ( -4.371 -4.371 -10.086) 11.829 3.142 ( 7.975 7.975 3.350) 11.765 3.509 ( 9.770 9.770 0.052) 13.817 4.452 ( 31.366 31.366 -3.204) 44.473 5.417 ( 10.682 10.682 -2.804) 15.364 6.314 ( 6.559 6.559 6.203) 11.159 6.790 ( 10.286 10.286 5.331) 15.493 7.057 ( 6.380 6.380 3.781) 9.783 8.412 ( 25.331 25.331 -1.309) 35.847 8.508 ( 13.600 13.600 0.497) 19.239 8.691 ( 19.162 19.162 -1.976) 27.171 9.191 ( -10.648 -10.648 -0.621) 15.072 12.721 ( 15.631 15.631 2.634) 22.261 12.942 ( -25.323 -25.323 -1.981) 35.866 15.818 ( 31.218 31.218 -33.445) 55.386 16.588 ( -15.135 -15.135 0.543) 21.411 18.163 ( 7.530 7.530 2.174) 10.869 20.154 ( -3.645 -3.645 12.079) 13.133 21.502 ( -3.660 -3.660 12.075) 13.138 ======================= Grid point 367 (71/112) ======================= q-point: ( 0.25 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.655 ( 10.789 8.168 17.203) 21.888 1.949 ( 8.504 6.566 5.666) 12.147 2.214 ( 8.324 5.620 -4.617) 11.054 2.426 ( 1.662 6.491 -7.161) 9.807 2.557 ( 8.715 1.895 -7.725) 11.799 2.961 ( 6.803 -4.980 -2.694) 8.851 3.341 ( 10.900 1.768 1.109) 11.098 3.731 ( 12.194 3.245 0.841) 12.647 5.023 ( 23.596 28.229 -1.799) 36.836 5.637 ( 9.214 7.383 -3.003) 12.183 6.484 ( 11.066 -11.771 4.655) 16.813 7.046 ( 13.639 0.445 4.806) 14.468 7.233 ( 11.398 6.804 3.888) 13.833 8.600 ( 3.216 21.149 4.605) 21.882 8.915 ( 12.366 1.359 -0.811) 12.467 9.075 ( 9.672 -9.030 -0.321) 13.236 9.206 ( 25.030 2.397 -5.501) 25.739 12.394 ( -28.166 -22.933 -3.578) 36.497 13.175 ( 27.748 1.689 1.998) 27.872 16.251 ( -17.290 -16.716 0.104) 24.050 16.350 ( 20.956 18.635 -23.047) 36.299 18.177 ( -6.148 2.483 3.238) 7.379 20.195 ( 7.528 8.370 8.925) 14.366 21.406 ( -5.871 2.570 9.430) 11.402 ======================= Grid point 368 (72/112) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 436 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.851 ( 8.807 6.529 9.076) 14.233 2.086 ( 5.751 5.729 0.877) 8.165 2.322 ( 0.796 0.145 -4.440) 4.513 2.427 ( -1.669 8.750 -5.734) 10.594 2.737 ( 12.243 8.395 -8.542) 17.127 3.223 ( 12.775 -5.759 2.247) 14.192 3.604 ( 16.732 -4.711 2.916) 17.626 3.981 ( 12.110 -2.486 1.980) 12.520 5.356 ( 9.405 22.886 -1.991) 24.823 5.726 ( -0.671 5.317 -2.059) 5.741 6.774 ( 17.097 -20.792 2.083) 26.999 7.274 ( 8.636 -5.272 3.072) 10.574 7.537 ( 18.307 2.119 4.676) 19.014 8.618 ( -1.714 14.045 6.333) 15.502 9.042 ( 7.711 -12.177 -2.477) 14.624 9.356 ( 11.510 -6.650 0.400) 13.299 9.758 ( 27.740 -9.497 -4.659) 29.688 11.834 ( -27.117 -22.476 -3.903) 35.436 13.775 ( 30.681 -8.681 1.144) 31.906 15.861 ( -20.806 -19.705 0.499) 28.661 16.720 ( 16.032 13.060 -14.935) 25.508 17.957 ( -14.362 1.696 2.998) 14.769 20.411 ( 12.667 13.835 5.985) 19.690 21.268 ( -7.743 7.678 6.871) 12.889 ======================= Grid point 369 (73/112) ======================= q-point: ( 0.42 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.015 ( 7.548 4.780 3.729) 9.682 2.194 ( 4.957 5.643 -1.784) 7.720 2.274 ( -4.523 1.186 -3.365) 5.760 2.371 ( -3.428 7.362 -5.550) 9.836 3.027 ( 14.556 7.395 -5.636) 17.273 3.351 ( 0.539 -0.291 -1.275) 1.414 3.980 ( 17.566 -9.093 7.406) 21.121 4.186 ( 7.222 -6.665 3.937) 10.587 5.446 ( 1.569 16.184 -2.570) 16.461 5.638 ( -6.949 4.566 -1.842) 8.517 7.117 ( 15.520 -19.913 0.473) 25.251 7.393 ( 2.635 -9.033 1.522) 9.531 7.921 ( 18.950 -2.669 5.377) 19.878 8.516 ( -8.661 5.127 6.948) 12.231 9.239 ( 10.693 -11.437 -3.075) 15.956 9.487 ( 1.496 -8.391 -1.347) 8.629 10.300 ( 26.030 -21.061 -2.477) 33.575 11.308 ( -25.240 -23.786 -3.041) 34.815 14.377 ( 28.744 -15.552 0.587) 32.687 15.418 ( -23.243 -20.498 0.419) 30.993 17.022 ( 14.517 9.211 -8.316) 19.098 17.641 ( -16.286 3.662 0.687) 16.706 20.668 ( 12.313 14.905 4.466) 19.842 21.097 ( -9.173 11.416 5.017) 15.481 ======================= Grid point 370 (74/112) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.156 ( -6.479 3.117 0.277) 7.196 2.156 ( 6.479 3.117 0.277) 7.196 2.292 ( -4.342 6.186 -4.539) 8.816 2.292 ( 4.342 6.186 -4.539) 8.816 3.267 ( -8.540 3.591 -3.689) 9.971 3.267 ( 8.540 3.591 -3.689) 9.971 4.219 ( -5.093 -8.502 6.897) 12.074 4.219 ( 5.093 -8.502 6.897) 12.074 5.502 ( -5.162 8.766 -2.574) 10.493 5.502 ( 5.162 8.766 -2.574) 10.493 7.352 ( -7.077 -14.436 0.439) 16.083 7.352 ( 7.077 -14.436 0.439) 16.083 8.272 ( -15.291 -1.866 6.312) 16.647 8.272 ( 15.291 -1.866 6.312) 16.647 9.427 ( -6.987 -9.629 -2.623) 12.183 9.427 ( 6.987 -9.629 -2.623) 12.183 10.809 ( -24.759 -24.843 -2.047) 35.134 10.809 ( 24.759 -24.843 -2.047) 35.134 14.925 ( -25.768 -19.344 0.384) 32.224 14.925 ( 25.768 -19.344 0.384) 32.224 17.320 ( -15.409 6.343 -3.182) 16.964 17.320 ( 15.409 6.343 -3.182) 16.964 20.899 ( -10.640 13.855 4.184) 17.963 20.899 ( 10.640 13.855 4.184) 17.963 ======================= Grid point 380 (75/112) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.858 ( 10.453 10.453 18.870) 23.971 2.058 ( 5.463 5.463 4.964) 9.183 2.298 ( 1.785 1.785 -5.750) 6.280 2.615 ( 11.034 11.034 -1.933) 15.723 2.685 ( 9.931 9.931 -11.842) 18.370 2.897 ( 0.515 0.515 -4.716) 4.772 3.415 ( 5.315 5.315 3.341) 8.226 3.820 ( 5.760 5.760 2.854) 8.631 5.516 ( 19.347 19.347 -2.762) 27.500 5.807 ( 8.200 8.200 -4.633) 12.488 6.303 ( -5.071 -5.071 3.975) 8.199 7.076 ( 2.060 2.060 4.943) 5.737 7.388 ( 8.206 8.206 3.446) 12.106 8.768 ( -7.403 -7.403 0.246) 10.473 8.847 ( -1.994 -1.994 8.820) 9.260 9.099 ( 14.768 14.768 0.166) 20.885 9.399 ( 11.440 11.440 -9.582) 18.804 11.882 ( -27.174 -27.174 -4.767) 38.724 13.344 ( 14.104 14.104 1.727) 20.021 15.871 ( -20.098 -20.098 0.379) 28.425 16.689 ( 14.366 14.366 -16.822) 26.377 18.125 ( -7.163 -7.163 3.140) 10.605 20.428 ( 14.025 14.025 6.093) 20.749 21.436 ( 0.188 0.188 7.456) 7.461 ======================= Grid point 381 (76/112) ======================= q-point: ( 0.33 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.029 ( 6.559 10.311 12.545) 17.513 2.183 ( 6.521 4.106 2.789) 8.195 2.315 ( 0.178 0.213 -5.957) 5.963 2.664 ( -3.542 13.580 -4.331) 14.687 2.943 ( 13.301 11.297 -6.478) 18.615 3.099 ( 15.783 -5.869 1.061) 16.873 3.558 ( 9.725 -0.498 3.888) 10.485 3.956 ( 7.301 0.234 4.255) 8.454 5.757 ( 4.072 16.112 -3.997) 17.093 5.858 ( -3.829 8.314 -3.382) 9.758 6.375 ( 12.647 -18.490 0.570) 22.408 7.121 ( 2.833 -9.764 3.999) 10.925 7.551 ( 7.539 -1.847 2.999) 8.321 8.667 ( -11.625 -9.212 8.669) 17.180 8.797 ( 7.720 -10.856 0.576) 13.334 9.389 ( 11.564 11.036 0.166) 15.985 9.640 ( 12.837 -1.791 -7.482) 14.965 11.325 ( -27.809 -27.410 -4.966) 39.361 13.697 ( 20.020 0.741 0.939) 20.055 15.449 ( -21.718 -21.061 0.323) 30.254 16.943 ( 11.477 9.299 -11.358) 18.633 17.922 ( -12.139 -4.827 1.890) 13.199 20.721 ( 14.278 16.099 4.319) 21.947 21.409 ( -2.846 5.866 5.517) 8.541 ======================= Grid point 382 (77/112) ======================= q-point: ( 0.42 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.142 ( 4.916 7.484 6.634) 11.144 2.279 ( -0.064 2.045 0.077) 2.047 2.332 ( 4.504 6.094 -3.067) 8.175 2.567 ( -5.531 10.930 -4.303) 12.983 3.187 ( 10.246 7.786 -2.991) 13.212 3.323 ( 5.103 -2.598 1.687) 5.970 3.830 ( 15.707 -5.888 6.081) 17.843 4.085 ( 4.393 -3.172 5.327) 7.598 5.713 ( -5.266 6.264 -2.739) 8.629 5.748 ( -5.943 10.906 -4.943) 13.368 6.706 ( 17.962 -20.464 -1.333) 27.261 7.170 ( -0.345 -13.173 1.523) 13.265 7.702 ( 9.289 -18.925 3.873) 21.435 8.354 ( -18.216 -20.163 8.012) 28.329 9.081 ( 17.787 -4.954 -0.425) 18.469 9.521 ( 0.927 10.934 -0.281) 10.977 9.927 ( 15.852 -12.844 -4.464) 20.885 10.777 ( -26.210 -28.006 -4.123) 38.578 14.120 ( 21.581 -9.832 0.347) 23.718 15.004 ( -22.264 -20.289 0.215) 30.122 17.168 ( 11.230 5.536 -7.032) 14.360 17.663 ( -13.186 -1.342 -0.416) 13.261 20.983 ( 11.544 15.637 3.479) 19.745 21.324 ( -5.620 10.413 4.089) 12.519 ======================= Grid point 383 (78/112) ======================= q-point: (-0.50 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.229 ( -3.708 4.404 2.425) 6.247 2.229 ( 3.708 4.404 2.425) 6.247 2.449 ( -6.071 8.750 -3.469) 11.200 2.449 ( 6.071 8.750 -3.469) 11.200 3.331 ( -3.699 2.154 -0.321) 4.292 3.331 ( 3.699 2.154 -0.321) 4.292 4.075 ( -6.585 -5.739 6.584) 10.939 4.075 ( 6.585 -5.739 6.584) 10.939 5.661 ( -1.224 7.286 -4.249) 8.523 5.661 ( 1.224 7.286 -4.249) 8.523 7.032 ( -12.950 -17.318 -0.840) 21.641 7.032 ( 12.950 -17.318 -0.840) 21.641 7.979 ( -17.628 -25.453 6.062) 31.549 7.979 ( 17.628 -25.453 6.062) 31.549 9.407 ( -12.220 5.957 -0.623) 13.609 9.407 ( 12.220 5.957 -0.623) 13.609 10.294 ( -21.181 -23.927 -3.323) 32.128 10.294 ( 21.181 -23.927 -3.323) 32.128 14.559 ( -21.977 -16.804 0.147) 27.665 14.559 ( 21.977 -16.804 0.147) 27.665 17.404 ( -12.322 2.157 -3.446) 12.976 17.404 ( 12.322 2.157 -3.446) 12.976 21.183 ( -8.397 13.667 3.401) 16.397 21.183 ( 8.397 13.667 3.401) 16.397 ======================= Grid point 394 (79/112) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 242 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.221 ( 7.188 7.188 11.950) 15.689 2.254 ( 3.755 3.755 1.526) 5.525 2.352 ( 3.486 3.486 -3.886) 6.278 2.877 ( 0.821 0.821 3.609) 3.791 3.053 ( 7.722 7.722 -4.052) 11.648 3.167 ( 9.594 9.594 -3.491) 14.009 3.584 ( 3.708 3.708 6.753) 8.550 3.996 ( 3.519 3.519 4.461) 6.683 5.959 ( 0.052 0.052 -1.524) 1.526 6.058 ( 4.241 4.241 -6.241) 8.655 6.074 ( -0.898 -0.898 -3.792) 3.999 6.922 ( -7.628 -7.628 3.785) 11.432 7.443 ( -8.939 -8.939 1.107) 12.690 8.323 ( -22.212 -22.212 8.529) 32.550 8.731 ( 4.778 4.778 1.042) 6.837 9.651 ( 12.072 12.072 0.432) 17.078 9.694 ( 6.631 6.631 -5.417) 10.830 10.757 ( -28.531 -28.531 -5.125) 40.674 13.785 ( 7.395 7.395 0.408) 10.465 15.022 ( -21.146 -21.146 0.241) 29.907 17.108 ( 7.452 7.452 -8.469) 13.520 17.784 ( -8.401 -8.401 0.236) 11.883 21.029 ( 13.981 13.981 3.298) 20.045 21.492 ( 2.237 2.237 4.151) 5.219 ======================= Grid point 395 (80/112) ======================= q-point: ( 0.42 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.292 ( 2.387 6.568 5.242) 8.736 2.335 ( 1.704 4.098 4.366) 6.225 2.461 ( 7.243 6.086 -0.629) 9.481 2.774 ( -7.283 8.384 0.752) 11.131 3.261 ( 7.840 -2.617 0.681) 8.293 3.310 ( 4.352 3.925 -0.183) 5.864 3.740 ( 11.801 -2.685 8.849) 14.992 4.059 ( 1.102 -0.008 4.823) 4.948 5.807 ( -5.506 4.814 -2.263) 7.656 5.987 ( -7.996 11.296 -8.598) 16.293 6.329 ( 15.613 -15.583 -3.547) 22.343 6.875 ( -0.625 -15.177 1.394) 15.254 7.239 ( -6.630 -25.119 1.502) 26.022 7.844 ( -24.271 -27.755 6.260) 37.398 8.984 ( 19.590 -4.013 0.484) 20.003 9.788 ( -1.853 12.771 0.259) 12.908 9.860 ( 8.467 4.855 -2.714) 10.131 10.219 ( -21.960 -26.494 -4.002) 34.643 13.979 ( 11.763 -4.258 0.030) 12.510 14.611 ( -19.332 -18.545 0.116) 26.789 17.257 ( 7.602 3.625 -6.110) 10.404 17.602 ( -9.304 -4.275 -1.780) 10.392 21.270 ( 9.872 12.479 2.777) 16.152 21.498 ( -1.645 6.649 3.163) 7.544 ======================= Grid point 396 (81/112) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 254 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.333 ( -1.398 5.645 4.645) 7.443 2.333 ( 1.398 5.645 4.645) 7.443 2.618 ( -7.991 7.324 -0.153) 10.841 2.618 ( 7.991 7.324 -0.153) 10.841 3.343 ( -0.974 -0.712 1.335) 1.800 3.343 ( 0.974 -0.712 1.335) 1.800 3.980 ( -9.340 -4.204 7.726) 12.830 3.980 ( 9.340 -4.204 7.726) 12.830 5.817 ( -6.177 8.829 -6.394) 12.529 5.817 ( 6.177 8.829 -6.394) 12.529 6.667 ( -16.788 -18.253 -1.949) 24.876 6.667 ( 16.788 -18.253 -1.949) 24.876 7.396 ( -18.601 -29.518 4.064) 35.126 7.396 ( 18.601 -29.518 4.064) 35.126 9.456 ( -25.059 -6.251 -0.685) 25.836 9.456 ( 25.059 -6.251 -0.685) 25.836 9.998 ( -5.360 -1.681 -1.777) 5.892 9.998 ( 5.360 -1.681 -1.777) 5.892 14.256 ( -15.747 -13.091 -0.024) 20.478 14.256 ( 15.747 -13.091 -0.024) 20.478 17.420 ( -8.645 -0.245 -3.932) 9.501 17.420 ( 8.646 -0.245 -3.932) 9.501 21.426 ( -5.596 10.053 2.711) 11.821 21.426 ( 5.596 10.053 2.711) 11.821 ======================= Grid point 408 (82/112) ======================= q-point: ( 0.42 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.386 ( 3.612 3.612 4.046) 6.516 2.431 ( 3.324 3.324 7.326) 8.704 2.578 ( 6.280 6.280 1.653) 9.033 2.839 ( -2.564 -2.564 4.932) 6.122 3.262 ( 2.710 2.710 -1.054) 3.975 3.346 ( -0.023 -0.023 1.098) 1.099 3.748 ( 4.089 4.089 12.346) 13.634 4.033 ( -3.942 -3.942 7.231) 9.130 5.907 ( 4.717 4.717 -3.064) 7.340 6.147 ( 0.981 0.981 -11.408) 11.492 6.159 ( 1.062 1.062 -5.862) 6.051 6.650 ( -4.755 -4.755 1.934) 6.998 6.756 ( -19.854 -19.854 -0.483) 28.083 7.302 ( -25.180 -25.180 3.039) 35.740 9.000 ( 6.779 6.779 0.265) 9.591 9.675 ( -22.992 -22.992 -2.985) 32.653 10.007 ( 7.373 7.373 -0.630) 10.446 10.034 ( 6.663 6.663 0.591) 9.442 13.949 ( 1.414 1.414 -0.132) 2.004 14.274 ( -14.498 -14.498 0.028) 20.504 17.327 ( 3.596 3.596 -5.337) 7.372 17.505 ( -5.061 -5.061 -3.188) 7.835 21.475 ( 7.698 7.698 2.359) 11.140 21.586 ( 2.045 2.045 2.515) 3.832 ======================= Grid point 409 (83/112) ======================= q-point: (-0.50 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 252 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.442 ( -1.653 4.749 5.842) 7.708 2.442 ( 1.653 4.749 5.842) 7.708 2.722 ( -7.456 2.853 4.004) 8.931 2.722 ( 7.456 2.853 4.004) 8.931 3.321 ( -2.334 -1.085 0.294) 2.590 3.321 ( 2.334 -1.085 0.294) 2.590 3.893 ( -8.811 -4.166 11.754) 15.269 3.893 ( 8.811 -4.166 11.754) 15.269 6.029 ( -8.161 12.019 -8.423) 16.793 6.029 ( 8.161 12.019 -8.423) 16.793 6.346 ( -15.389 -12.033 -2.848) 19.742 6.346 ( 15.389 -12.033 -2.848) 19.742 6.862 ( -17.661 -22.796 0.769) 28.848 6.862 ( 17.661 -22.796 0.769) 28.848 9.254 ( -17.694 -9.279 -1.000) 20.004 9.254 ( 17.694 -9.279 -1.000) 20.004 10.098 ( -0.886 6.513 0.268) 6.578 10.098 ( 0.886 6.513 0.268) 6.578 14.044 ( -8.102 -7.614 -0.090) 11.118 14.044 ( 8.102 -7.614 -0.090) 11.118 17.408 ( -4.478 -0.692 -4.408) 6.322 17.408 ( 4.478 -0.692 -4.408) 6.322 21.579 ( -2.735 5.136 2.252) 6.239 21.579 ( 2.735 5.136 2.252) 6.239 ======================= Grid point 428 (84/112) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 88 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.497 ( 0.000 0.000 6.138) 6.138 2.497 ( 0.000 0.000 6.138) 6.138 2.745 ( 0.000 0.000 5.836) 5.836 2.745 ( 0.000 0.000 5.836) 5.836 3.309 ( 0.000 0.000 -0.674) 0.674 3.309 ( 0.000 0.000 -0.674) 0.674 3.843 ( 0.000 0.000 14.301) 14.301 3.843 ( 0.000 0.000 14.301) 14.301 6.174 ( -0.000 -0.000 -4.912) 4.912 6.174 ( 0.000 0.000 -4.912) 4.912 6.274 ( 0.000 0.000 -9.341) 9.341 6.274 ( 0.000 0.000 -9.341) 9.341 6.557 ( -0.000 -0.000 0.704) 0.704 6.557 ( 0.000 0.000 0.704) 0.704 9.156 ( 0.000 0.000 -0.433) 0.433 9.156 ( 0.000 0.000 -0.433) 0.433 10.170 ( 0.000 0.000 0.607) 0.607 10.170 ( 0.000 0.000 0.607) 0.607 13.965 ( 0.000 0.000 -0.100) 0.100 13.965 ( 0.000 0.000 -0.100) 0.100 17.400 ( 0.000 0.000 -4.607) 4.607 17.400 ( 0.000 0.000 -4.607) 4.607 21.631 ( 0.000 0.000 2.092) 2.092 21.631 ( 0.000 0.000 2.092) 2.092 ======================= Grid point 507 (85/112) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.350 ( 0.000 0.000 -0.000) 0.000 1.350 ( 0.000 0.000 -0.000) 0.000 1.486 ( 0.000 0.000 0.000) 0.000 1.486 ( -0.000 -0.000 0.000) 0.000 2.718 ( 0.000 0.000 -0.000) 0.000 2.743 ( 0.000 0.000 0.000) 0.000 2.743 ( 0.000 -0.000 0.000) 0.000 2.774 ( -0.000 0.000 0.000) 0.000 3.729 ( 0.000 0.000 0.000) 0.000 4.807 ( -0.000 0.000 0.000) 0.000 4.807 ( 0.000 -0.000 0.000) 0.000 6.267 ( -0.000 0.000 0.000) 0.000 6.267 ( 0.000 0.000 0.000) 0.000 7.274 ( 0.000 0.000 0.000) 0.000 7.908 ( 0.000 0.000 0.000) 0.000 7.908 ( 0.000 0.000 0.000) 0.000 9.600 ( -0.000 0.000 0.000) 0.000 12.006 ( 0.000 0.000 0.000) 0.000 12.006 ( 0.000 0.000 0.000) 0.000 14.461 ( 0.000 0.000 0.000) 0.000 17.241 ( 0.000 0.000 0.000) 0.000 17.241 ( -0.000 0.000 0.000) 0.000 21.159 ( -0.000 -0.000 0.000) 0.000 22.032 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 509 (86/112) ======================= q-point: ( 0.08 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.509 ( 2.274 0.000 -0.000) 2.274 1.568 ( 13.463 0.000 -0.000) 13.463 1.568 ( 6.658 0.000 0.000) 6.658 1.651 ( 25.043 0.000 0.000) 25.043 2.780 ( 4.419 0.000 0.000) 4.419 2.793 ( 12.525 0.000 -0.000) 12.525 2.796 ( 1.299 0.000 0.000) 1.299 2.833 ( 7.485 0.000 0.000) 7.485 3.442 ( -15.448 0.000 0.000) 15.448 4.921 ( 10.737 0.000 0.000) 10.737 5.380 ( 43.275 0.000 0.000) 43.275 6.389 ( 11.802 0.000 0.000) 11.802 6.623 ( 31.827 0.000 0.000) 31.827 7.133 ( -6.517 0.000 0.000) 6.517 7.906 ( -0.110 0.000 0.000) 0.110 8.078 ( 16.188 0.000 0.000) 16.188 9.566 ( -2.692 0.000 0.000) 2.692 12.198 ( 18.605 0.000 0.000) 18.605 12.825 ( 67.840 0.000 0.000) 67.840 14.177 ( -25.479 0.000 0.000) 25.479 17.179 ( -6.064 0.000 0.000) 6.064 17.437 ( 16.749 0.000 0.000) 16.749 20.933 ( -19.913 0.000 0.000) 19.913 21.944 ( -8.327 0.000 0.000) 8.327 ======================= Grid point 511 (87/112) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.575 ( 4.187 0.000 -0.000) 4.187 1.708 ( 2.304 0.000 0.000) 2.304 1.715 ( 8.299 0.000 -0.000) 8.299 2.121 ( 16.743 0.000 0.000) 16.743 2.749 ( -6.373 0.000 0.000) 6.373 2.972 ( 8.260 0.000 0.000) 8.260 2.996 ( 19.369 0.000 0.000) 19.369 3.325 ( 34.204 0.000 -0.000) 34.204 3.371 ( 8.510 0.000 0.000) 8.510 5.196 ( 15.108 0.000 0.000) 15.108 6.266 ( 42.125 0.000 0.000) 42.125 6.714 ( 19.588 0.000 0.000) 19.588 6.978 ( 4.282 0.000 0.000) 4.282 7.606 ( 49.626 0.000 0.000) 49.626 7.909 ( 0.600 0.000 0.000) 0.600 8.509 ( 25.212 0.000 0.000) 25.212 9.521 ( -0.802 0.000 0.000) 0.802 12.719 ( 32.093 0.000 0.000) 32.093 13.561 ( -33.363 0.000 0.000) 33.363 14.228 ( 64.624 0.000 0.000) 64.624 17.003 ( -11.222 0.000 0.000) 11.222 17.786 ( 15.167 0.000 0.000) 15.167 20.497 ( -20.231 0.000 0.000) 20.231 21.722 ( -13.019 0.000 0.000) 13.019 ======================= Grid point 513 (88/112) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.674 ( 5.573 0.000 0.000) 5.573 1.757 ( 3.689 0.000 0.000) 3.689 1.936 ( 14.139 0.000 -0.000) 14.139 2.285 ( 1.756 0.000 0.000) 1.756 2.608 ( -6.484 0.000 0.000) 6.484 3.139 ( 7.793 0.000 0.000) 7.793 3.538 ( 31.482 0.000 0.000) 31.482 3.659 ( 17.550 0.000 -0.000) 17.550 4.008 ( 30.768 0.000 0.000) 30.768 5.471 ( 10.907 0.000 0.000) 10.907 7.020 ( 32.093 0.000 -0.000) 32.093 7.123 ( 10.068 0.000 0.000) 10.068 7.138 ( 21.673 0.000 0.000) 21.673 7.938 ( 2.399 0.000 0.000) 2.399 8.620 ( 45.692 0.000 0.000) 45.692 9.037 ( 25.991 0.000 0.000) 25.991 9.600 ( 11.566 0.000 0.000) 11.566 12.897 ( -31.715 0.000 0.000) 31.715 13.437 ( 37.995 0.000 0.000) 37.995 15.322 ( 44.269 0.000 0.000) 44.269 16.736 ( -15.161 0.000 0.000) 15.161 17.959 ( 0.722 0.000 0.000) 0.722 20.212 ( -6.870 0.000 0.000) 6.870 21.442 ( -14.418 0.000 0.000) 14.418 ======================= Grid point 515 (89/112) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.795 ( 6.389 0.000 0.000) 6.389 1.864 ( 6.717 0.000 0.000) 6.717 2.241 ( 12.307 0.000 0.000) 12.307 2.262 ( -3.188 0.000 0.000) 3.188 2.530 ( 1.656 0.000 0.000) 1.656 3.261 ( 3.699 0.000 0.000) 3.699 4.018 ( 17.347 0.000 -0.000) 17.347 4.174 ( 30.702 0.000 0.000) 30.702 4.488 ( 16.041 0.000 0.000) 16.041 5.594 ( 0.837 0.000 0.000) 0.837 7.363 ( 13.343 0.000 0.000) 13.343 7.541 ( 19.561 0.000 0.000) 19.561 7.551 ( 18.614 0.000 0.000) 18.614 8.002 ( 3.626 0.000 0.000) 3.626 9.258 ( 19.013 0.000 0.000) 19.013 9.505 ( 19.375 0.000 0.000) 19.375 10.108 ( 36.262 0.000 0.000) 36.262 12.307 ( -26.677 0.000 0.000) 26.677 14.202 ( 37.182 0.000 0.000) 37.182 16.051 ( 29.648 0.000 0.000) 29.648 16.398 ( -18.411 0.000 0.000) 18.411 17.813 ( -14.120 0.000 0.000) 14.120 20.214 ( 5.775 0.000 0.000) 5.775 21.154 ( -14.118 0.000 0.000) 14.118 ======================= Grid point 517 (90/112) ======================= q-point: ( 0.42 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.927 ( 6.624 0.000 0.000) 6.624 2.012 ( 7.624 0.000 0.000) 7.624 2.175 ( -5.241 0.000 0.000) 5.241 2.277 ( -4.478 0.000 0.000) 4.478 2.780 ( 17.663 0.000 0.000) 17.663 3.264 ( -3.831 0.000 0.000) 3.831 4.336 ( 13.948 0.000 -0.000) 13.948 4.652 ( 0.954 0.000 0.000) 0.954 4.748 ( 25.905 0.000 0.000) 25.905 5.500 ( -10.060 0.000 0.000) 10.060 7.631 ( 12.276 0.000 0.000) 12.276 7.803 ( 6.548 0.000 0.000) 6.548 7.864 ( 12.149 0.000 0.000) 12.149 8.060 ( 1.407 0.000 0.000) 1.407 9.561 ( 12.859 0.000 0.000) 12.859 9.773 ( 6.503 0.000 0.000) 6.503 10.828 ( 32.291 0.000 0.000) 32.291 11.822 ( -22.009 0.000 0.000) 22.009 14.907 ( 32.484 0.000 0.000) 32.484 15.993 ( -22.035 0.000 0.000) 22.035 16.570 ( 23.109 0.000 0.000) 23.109 17.450 ( -20.682 0.000 0.000) 20.682 20.390 ( 10.739 0.000 0.000) 10.739 20.878 ( -13.188 0.000 0.000) 13.188 ======================= Grid point 519 (91/112) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.058 ( -6.266 0.000 0.000) 6.266 2.058 ( 6.266 0.000 0.000) 6.266 2.159 ( -6.803 0.000 0.000) 6.803 2.159 ( 6.803 0.000 0.000) 6.803 3.098 ( -12.649 0.000 0.000) 12.649 3.098 ( 12.649 0.000 0.000) 12.649 4.566 ( -8.506 0.000 -0.000) 8.506 4.566 ( 8.506 0.000 0.000) 8.506 5.203 ( -19.041 0.000 0.000) 19.041 5.203 ( 19.041 0.000 0.000) 19.041 7.814 ( -5.005 0.000 0.000) 5.005 7.814 ( 5.005 0.000 0.000) 5.005 8.032 ( -4.590 0.000 0.000) 4.590 8.032 ( 4.590 0.000 0.000) 4.590 9.766 ( -6.404 0.000 0.000) 6.404 9.766 ( 6.404 0.000 0.000) 6.404 11.380 ( -23.371 0.000 0.000) 23.371 11.380 ( 23.371 0.000 0.000) 23.371 15.503 ( -26.832 0.000 0.000) 26.832 15.503 ( 26.832 0.000 0.000) 26.832 17.017 ( -21.859 0.000 0.000) 21.859 17.017 ( 21.859 0.000 0.000) 21.859 20.623 ( -12.207 0.000 0.000) 12.207 20.623 ( 12.207 0.000 0.000) 12.207 ======================= Grid point 535 (92/112) ======================= q-point: ( 0.08 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.538 ( 8.362 8.362 -0.000) 11.826 1.580 ( 4.505 4.505 0.000) 6.371 1.603 ( 4.925 4.925 -0.000) 6.964 1.853 ( 7.459 7.459 0.000) 10.549 2.793 ( -1.458 -1.458 -0.000) 2.062 2.795 ( 0.610 0.610 0.000) 0.863 2.878 ( 6.201 6.201 0.000) 8.770 3.074 ( 26.602 26.602 -0.000) 37.621 3.350 ( -4.772 -4.772 0.000) 6.748 4.990 ( 8.333 8.333 0.000) 11.785 5.711 ( 26.991 26.991 0.000) 38.171 6.446 ( 8.288 8.288 0.000) 11.721 6.893 ( 14.157 14.157 0.000) 20.022 7.169 ( 14.109 14.109 0.000) 19.953 8.071 ( 7.944 7.944 0.000) 11.234 8.103 ( 10.217 10.217 0.000) 14.449 9.507 ( -4.954 -4.954 0.000) 7.006 12.213 ( 9.986 9.986 0.000) 14.123 13.553 ( 56.110 56.110 0.000) 79.352 13.934 ( -22.227 -22.227 -0.000) 31.434 17.072 ( -8.283 -8.283 0.000) 11.714 17.638 ( 15.787 15.787 0.000) 22.326 20.754 ( -15.824 -15.824 0.000) 22.379 21.877 ( -6.450 -6.450 0.000) 9.122 ======================= Grid point 537 (93/112) ======================= q-point: ( 0.17 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.659 ( 4.448 7.590 -0.000) 8.797 1.740 ( 5.328 4.971 0.000) 7.286 1.760 ( 9.518 4.489 -0.000) 10.524 2.046 ( 14.977 -5.296 0.000) 15.886 2.699 ( -7.090 -4.853 -0.000) 8.591 2.851 ( 6.997 -4.336 0.000) 8.231 3.055 ( 11.009 4.104 0.000) 11.749 3.398 ( 9.727 3.173 -0.000) 10.232 3.741 ( 35.938 31.675 0.000) 47.904 5.236 ( 14.495 4.488 0.000) 15.174 6.292 ( 28.560 2.801 0.000) 28.697 6.720 ( 17.851 2.294 0.000) 17.998 7.003 ( 4.890 2.630 0.000) 5.553 7.851 ( 43.665 22.078 0.000) 48.929 8.121 ( 2.909 18.888 0.000) 19.111 8.537 ( 25.429 2.973 0.000) 25.602 9.412 ( -3.233 -9.949 0.000) 10.461 12.622 ( 28.665 -2.808 0.000) 28.802 13.378 ( -30.972 -17.241 0.000) 35.447 14.698 ( 52.950 37.680 0.000) 64.988 16.866 ( -12.173 -11.518 0.000) 16.758 17.951 ( 12.838 13.147 0.000) 18.375 20.410 ( -15.539 -7.467 0.000) 17.240 21.700 ( -10.615 -2.244 0.000) 10.850 ======================= Grid point 539 (94/112) ======================= q-point: ( 0.25 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.756 ( 5.079 7.586 -0.000) 9.129 1.809 ( 3.620 5.430 0.000) 6.526 1.998 ( 14.235 5.873 -0.000) 15.399 2.269 ( 4.649 -1.148 0.000) 4.788 2.563 ( -5.596 -4.044 0.000) 6.904 3.092 ( 13.017 -6.205 0.000) 14.420 3.359 ( 21.559 -5.954 0.000) 22.366 3.675 ( 16.280 1.706 0.000) 16.370 4.412 ( 28.986 29.047 0.000) 41.035 5.505 ( 10.756 3.381 0.000) 11.275 6.820 ( 23.626 -15.011 0.000) 27.991 7.107 ( 17.390 -1.359 0.000) 17.443 7.170 ( 13.499 3.476 0.000) 13.939 8.202 ( 4.954 21.267 0.000) 21.836 8.717 ( 37.407 8.814 0.000) 38.431 9.050 ( 24.191 1.068 0.000) 24.214 9.456 ( 11.264 -13.507 0.000) 17.588 12.748 ( -30.672 -14.277 0.000) 33.832 13.292 ( 36.322 -9.755 0.000) 37.609 15.608 ( 37.535 23.590 0.000) 44.333 16.583 ( -15.916 -13.442 0.000) 20.833 18.075 ( -1.552 8.967 0.000) 9.100 20.215 ( -2.895 0.909 0.000) 3.035 21.465 ( -12.422 2.023 0.000) 12.585 ======================= Grid point 541 (95/112) ======================= q-point: ( 0.33 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.863 ( 5.551 6.389 -0.000) 8.464 1.906 ( 5.939 4.337 0.000) 7.354 2.268 ( 7.708 1.738 0.000) 7.902 2.277 ( -2.387 1.732 -0.000) 2.949 2.533 ( 6.665 1.434 0.000) 6.817 3.270 ( 4.875 0.406 0.000) 4.892 3.884 ( 27.171 -16.160 -0.000) 31.613 4.009 ( 16.101 -0.840 0.000) 16.122 4.862 ( 15.536 24.329 0.000) 28.866 5.626 ( 0.724 2.931 0.000) 3.019 7.238 ( 17.800 -21.388 0.000) 27.826 7.359 ( 11.375 -0.865 0.000) 11.407 7.555 ( 20.096 0.795 0.000) 20.112 8.299 ( 3.845 20.670 0.000) 21.025 9.195 ( 13.975 -6.312 0.000) 15.334 9.467 ( 16.304 -3.889 0.000) 16.761 9.979 ( 35.671 -11.848 0.000) 37.587 12.168 ( -26.671 -13.418 0.000) 29.856 14.031 ( 36.143 -13.625 0.000) 38.626 16.229 ( -19.240 -15.005 0.000) 24.399 16.239 ( 26.234 15.514 0.000) 30.478 17.898 ( -14.755 6.401 0.000) 16.084 20.278 ( 7.826 6.492 0.000) 10.168 21.211 ( -12.732 5.300 0.000) 13.791 ======================= Grid point 543 (96/112) ======================= q-point: ( 0.42 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.978 ( 5.830 4.908 0.000) 7.621 2.035 ( 6.531 2.547 0.000) 7.010 2.203 ( -4.627 2.796 0.000) 5.406 2.265 ( -3.973 -1.032 0.000) 4.105 2.828 ( 17.407 4.798 0.000) 18.057 3.288 ( -3.247 2.161 0.000) 3.900 4.300 ( 12.263 -3.388 -0.000) 12.722 4.344 ( 16.080 -15.719 0.000) 22.487 5.083 ( 8.880 18.211 0.000) 20.261 5.538 ( -8.916 3.438 0.000) 9.556 7.524 ( 10.209 -18.713 0.000) 21.317 7.561 ( 7.675 -5.960 0.000) 9.718 7.930 ( 16.634 4.874 0.000) 17.333 8.324 ( -2.009 16.717 0.000) 16.838 9.446 ( 11.694 -10.719 0.000) 15.863 9.677 ( 4.209 -9.071 0.000) 10.000 10.671 ( 31.128 -14.990 0.000) 34.549 11.675 ( -22.775 -14.243 0.000) 26.862 14.719 ( 31.929 -15.867 0.000) 35.654 15.808 ( -22.701 -16.297 0.000) 27.946 16.707 ( 21.328 11.238 0.000) 24.108 17.538 ( -19.971 6.761 0.000) 21.084 20.479 ( 11.283 8.584 0.000) 14.177 20.958 ( -12.355 7.479 0.000) 14.442 ======================= Grid point 545 (97/112) ======================= q-point: (-0.50 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.093 ( -5.181 3.461 0.000) 6.230 2.093 ( 5.181 3.461 0.000) 6.230 2.166 ( -5.330 0.896 0.000) 5.404 2.166 ( 5.330 0.896 0.000) 5.404 3.134 ( -11.968 3.506 0.000) 12.471 3.134 ( 11.968 3.506 0.000) 12.471 4.468 ( -2.983 -8.175 0.000) 8.702 4.468 ( 2.983 -8.175 0.000) 8.702 5.304 ( -12.899 8.254 0.000) 15.314 5.304 ( 12.899 8.254 0.000) 15.314 7.635 ( -0.749 -12.556 0.000) 12.579 7.635 ( 0.749 -12.556 0.000) 12.579 8.203 ( -10.056 10.989 0.000) 14.896 8.203 ( 10.056 10.989 0.000) 14.896 9.643 ( -6.801 -11.444 0.000) 13.312 9.643 ( 6.801 -11.444 0.000) 13.312 11.218 ( -23.869 -15.676 0.000) 28.556 11.218 ( 23.869 -15.676 0.000) 28.556 15.310 ( -26.928 -16.743 0.000) 31.709 15.310 ( 26.928 -16.743 0.000) 31.709 17.125 ( -20.629 8.624 0.000) 22.359 17.125 ( 20.629 8.624 0.000) 22.359 20.714 ( -11.936 8.638 0.000) 14.734 20.714 ( 11.936 8.638 0.000) 14.734 ======================= Grid point 563 (98/112) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.823 ( 7.133 7.133 0.000) 10.087 1.906 ( 10.450 10.450 0.000) 14.779 1.962 ( 12.403 12.403 0.000) 17.540 1.973 ( 2.597 2.597 -0.000) 3.673 2.576 ( -6.435 -6.435 0.000) 9.101 2.812 ( 0.629 0.629 0.000) 0.890 3.176 ( 7.718 7.718 0.000) 10.914 3.515 ( 8.604 8.604 0.000) 12.168 4.417 ( 33.243 33.243 0.000) 47.013 5.388 ( 10.341 10.341 0.000) 14.624 6.381 ( 5.903 5.903 0.000) 8.348 6.847 ( 10.224 10.224 0.000) 14.459 7.095 ( 6.683 6.683 0.000) 9.451 8.396 ( 29.998 29.998 0.000) 42.424 8.514 ( 13.485 13.485 0.000) 19.070 8.674 ( 14.863 14.863 0.000) 21.020 9.184 ( -10.697 -10.697 0.000) 15.127 12.750 ( 15.561 15.561 0.000) 22.007 12.922 ( -26.657 -26.657 0.000) 37.699 15.472 ( 36.057 36.057 0.000) 50.992 16.593 ( -15.195 -15.195 0.000) 21.489 18.188 ( 7.927 7.927 0.000) 11.210 20.271 ( -4.363 -4.363 0.000) 6.170 21.630 ( -4.837 -4.837 0.000) 6.841 ======================= Grid point 565 (99/112) ======================= q-point: ( 0.25 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.941 ( 4.867 9.722 -0.000) 10.872 1.975 ( 1.940 9.852 0.000) 10.041 2.147 ( 11.783 7.616 0.000) 14.030 2.282 ( 10.350 4.434 0.000) 11.260 2.487 ( -0.675 -1.576 0.000) 1.714 2.937 ( 13.611 -6.902 -0.000) 15.261 3.357 ( 10.465 3.307 0.000) 10.975 3.732 ( 12.431 4.076 0.000) 13.082 5.005 ( 23.753 28.143 0.000) 36.827 5.605 ( 9.424 6.557 0.000) 11.481 6.535 ( 9.955 -12.309 0.000) 15.831 7.096 ( 12.977 0.727 0.000) 12.997 7.275 ( 11.682 6.759 0.000) 13.496 8.658 ( 4.284 22.358 0.000) 22.764 8.906 ( 9.797 5.179 -0.000) 11.082 9.062 ( 18.605 -0.366 0.000) 18.608 9.149 ( 18.510 -10.773 0.000) 21.416 12.355 ( -28.737 -23.806 0.000) 37.316 13.197 ( 27.259 1.849 0.000) 27.322 16.101 ( 26.528 23.197 0.000) 35.240 16.259 ( -18.083 -17.948 0.000) 25.478 18.211 ( -5.814 2.634 0.000) 6.383 20.286 ( 5.988 6.945 0.000) 9.170 21.507 ( -7.283 1.618 0.000) 7.460 ======================= Grid point 567 (100/112) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.028 ( 4.049 9.272 -0.000) 10.117 2.037 ( 3.947 8.023 0.000) 8.942 2.272 ( 0.718 -1.123 0.000) 1.333 2.352 ( -1.155 6.694 0.000) 6.793 2.641 ( 14.935 9.358 0.000) 17.625 3.243 ( 11.080 -3.912 0.000) 11.750 3.649 ( 19.979 -6.494 0.000) 21.008 3.991 ( 12.693 -0.655 0.000) 12.710 5.336 ( 9.105 21.801 0.000) 23.626 5.704 ( -0.187 4.765 0.000) 4.768 6.798 ( 15.832 -21.620 0.000) 26.797 7.306 ( 7.747 -4.730 0.000) 9.077 7.588 ( 18.670 1.777 0.000) 18.755 8.696 ( -1.023 16.551 0.000) 16.582 9.009 ( 7.128 -11.655 0.000) 13.662 9.359 ( 10.397 -5.548 0.000) 11.784 9.706 ( 29.362 -12.814 0.000) 32.037 11.792 ( -26.926 -23.212 0.000) 35.550 13.788 ( 30.278 -8.634 0.000) 31.485 15.867 ( -20.847 -19.870 0.000) 28.800 16.561 ( 19.947 15.009 0.000) 24.963 17.988 ( -15.062 1.323 0.000) 15.120 20.475 ( 11.582 12.845 0.000) 17.296 21.342 ( -8.944 7.041 0.000) 11.383 ======================= Grid point 569 (101/112) ======================= q-point: ( 0.42 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.112 ( 4.363 7.962 -0.000) 9.079 2.122 ( 4.194 5.810 0.000) 7.166 2.253 ( -1.893 0.387 -0.000) 1.932 2.294 ( -3.975 6.746 0.000) 7.830 2.967 ( 15.695 8.672 0.000) 17.931 3.335 ( -0.878 1.921 0.000) 2.112 4.071 ( 18.354 -11.168 0.000) 21.485 4.216 ( 8.764 -4.504 0.000) 9.853 5.419 ( 1.272 14.865 0.000) 14.920 5.618 ( -7.185 4.147 0.000) 8.296 7.124 ( 15.080 -20.862 0.000) 25.742 7.409 ( 1.915 -9.142 0.000) 9.340 7.979 ( 19.412 -2.602 0.000) 19.586 8.597 ( -8.987 6.803 0.000) 11.271 9.200 ( 10.790 -10.961 0.000) 15.381 9.471 ( 0.664 -7.851 0.000) 7.879 10.273 ( 26.821 -22.623 0.000) 35.088 11.275 ( -24.586 -24.538 0.000) 34.737 14.384 ( 28.545 -15.628 0.000) 32.543 15.422 ( -23.296 -20.645 0.000) 31.127 16.932 ( 17.569 9.942 0.000) 20.187 17.648 ( -17.956 3.212 0.000) 18.241 20.716 ( 11.867 14.322 0.000) 18.599 21.152 ( -9.892 10.977 0.000) 14.777 ======================= Grid point 571 (102/112) ======================= q-point: (-0.50 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.191 ( -0.211 5.256 0.000) 5.261 2.191 ( 0.211 5.256 -0.000) 5.261 2.213 ( -1.557 5.016 0.000) 5.252 2.213 ( 1.557 5.016 0.000) 5.252 3.228 ( -9.549 5.391 0.000) 10.966 3.228 ( 9.549 5.391 0.000) 10.966 4.292 ( -2.788 -8.497 0.000) 8.942 4.292 ( 2.788 -8.497 0.000) 8.942 5.475 ( -5.492 7.948 0.000) 9.661 5.475 ( 5.492 7.948 0.000) 9.661 7.357 ( -7.363 -15.115 0.000) 16.813 7.357 ( 7.363 -15.115 0.000) 16.813 8.342 ( -15.965 -1.204 0.000) 16.010 8.342 ( 15.965 -1.204 0.000) 16.010 9.396 ( -7.572 -8.977 0.000) 11.744 9.396 ( 7.572 -8.977 0.000) 11.744 10.787 ( -24.493 -25.775 0.000) 35.556 10.787 ( 24.493 -25.775 0.000) 35.556 14.930 ( -25.743 -19.479 0.000) 32.282 14.930 ( 25.743 -19.479 0.000) 32.282 17.286 ( -17.787 6.283 0.000) 18.864 17.286 ( 17.787 6.283 0.000) 18.864 20.944 ( -10.784 13.444 0.000) 17.235 20.944 ( 10.784 13.444 0.000) 17.235 ======================= Grid point 591 (103/112) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.114 ( 3.988 3.988 0.000) 5.639 2.114 ( 6.905 6.905 0.000) 9.765 2.231 ( 1.072 1.072 0.000) 1.517 2.505 ( 13.891 13.891 0.000) 19.645 2.590 ( 11.648 11.648 0.000) 16.473 2.860 ( 1.691 1.691 -0.000) 2.391 3.450 ( 5.728 5.728 0.000) 8.100 3.841 ( 6.684 6.684 0.000) 9.453 5.488 ( 18.557 18.557 0.000) 26.244 5.758 ( 7.634 7.634 0.000) 10.796 6.345 ( -5.639 -5.639 0.000) 7.975 7.128 ( 1.841 1.841 0.000) 2.604 7.426 ( 7.891 7.891 0.000) 11.160 8.772 ( -7.135 -7.135 0.000) 10.090 8.976 ( -2.606 -2.606 0.000) 3.686 9.100 ( 14.882 14.882 0.000) 21.046 9.262 ( 12.904 12.904 0.000) 18.249 11.830 ( -27.606 -27.606 0.000) 39.041 13.363 ( 13.729 13.729 0.000) 19.416 15.875 ( -20.131 -20.131 0.000) 28.470 16.510 ( 17.504 17.504 0.000) 24.754 18.157 ( -7.488 -7.488 0.000) 10.590 20.493 ( 12.890 12.890 0.000) 18.229 21.516 ( -0.895 -0.895 0.000) 1.265 ======================= Grid point 593 (104/112) ======================= q-point: ( 0.33 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.181 ( 3.150 5.656 0.000) 6.474 2.207 ( 3.069 7.712 0.000) 8.300 2.264 ( 2.459 1.445 0.000) 2.852 2.589 ( -3.131 16.778 0.000) 17.068 2.875 ( 15.131 12.991 0.000) 19.942 3.117 ( 17.632 -7.729 0.000) 19.252 3.603 ( 10.624 0.716 0.000) 10.648 3.992 ( 7.961 1.011 0.000) 8.025 5.714 ( 3.735 15.364 0.000) 15.811 5.821 ( -3.001 7.105 0.000) 7.712 6.384 ( 10.589 -19.223 0.000) 21.947 7.162 ( 1.980 -9.589 0.000) 9.792 7.583 ( 7.481 -3.013 0.000) 8.065 8.788 ( -13.857 -10.210 -0.000) 17.212 8.788 ( 8.743 -8.231 0.000) 12.008 9.391 ( 11.260 10.985 0.000) 15.731 9.548 ( 15.324 -1.751 0.000) 15.424 11.270 ( -27.592 -27.808 0.000) 39.174 13.708 ( 19.603 0.497 0.000) 19.609 15.452 ( -21.758 -21.118 0.000) 30.322 16.822 ( 14.008 10.977 0.000) 17.797 17.942 ( -13.104 -5.548 0.000) 14.230 20.768 ( 13.631 15.414 0.000) 20.576 21.469 ( -3.764 5.096 0.000) 6.335 ======================= Grid point 595 (105/112) ======================= q-point: ( 0.42 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.242 ( 2.763 5.664 -0.000) 6.302 2.277 ( 3.749 7.076 0.000) 8.008 2.301 ( 1.246 5.468 0.000) 5.608 2.495 ( -5.434 13.067 0.000) 14.151 3.155 ( 11.827 9.241 0.000) 15.009 3.341 ( 4.137 -1.768 0.000) 4.499 3.901 ( 16.654 -5.711 0.000) 17.606 4.136 ( 5.270 -2.996 0.000) 6.062 5.680 ( -4.872 11.391 0.000) 12.390 5.699 ( -6.881 3.944 0.000) 7.932 6.694 ( 17.741 -21.391 0.000) 27.791 7.186 ( -1.910 -13.206 0.000) 13.343 7.744 ( 10.310 -20.219 0.000) 22.696 8.444 ( -19.578 -20.942 0.000) 28.669 9.074 ( 17.699 -3.118 0.000) 17.971 9.518 ( 0.677 11.588 0.000) 11.608 9.876 ( 17.309 -13.112 0.000) 21.714 10.732 ( -25.593 -28.378 0.000) 38.214 14.124 ( 21.366 -10.004 0.000) 23.592 15.007 ( -22.331 -20.366 0.000) 30.223 17.092 ( 13.298 6.093 0.000) 14.627 17.658 ( -14.636 -2.004 0.000) 14.773 21.021 ( 11.301 15.182 0.000) 18.927 21.368 ( -6.181 9.881 0.000) 11.655 ======================= Grid point 597 (106/112) ======================= q-point: (-0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.286 ( -1.432 5.197 0.000) 5.390 2.286 ( 1.432 5.197 -0.000) 5.390 2.383 ( -5.439 10.462 0.000) 11.792 2.383 ( 5.439 10.462 0.000) 11.792 3.326 ( -4.937 3.735 0.000) 6.191 3.326 ( 4.937 3.735 0.000) 6.191 4.145 ( -5.801 -5.811 0.000) 8.211 4.145 ( 5.801 -5.811 0.000) 8.211 5.615 ( -0.201 6.273 0.000) 6.276 5.615 ( 0.201 6.273 0.000) 6.276 7.025 ( -13.570 -17.896 0.000) 22.459 7.025 ( 13.570 -17.896 0.000) 22.459 8.044 ( -18.776 -26.319 0.000) 32.330 8.044 ( 18.776 -26.319 0.000) 32.330 9.400 ( -12.314 7.091 0.000) 14.210 9.400 ( 12.314 7.091 0.000) 14.210 10.258 ( -21.161 -24.232 0.000) 32.171 10.258 ( 21.161 -24.232 0.000) 32.171 14.560 ( -21.962 -16.920 0.000) 27.725 14.560 ( 21.962 -16.920 0.000) 27.725 17.367 ( -14.090 1.937 0.000) 14.223 17.367 ( 14.090 1.937 0.000) 14.223 21.220 ( -8.546 13.251 0.000) 15.768 21.220 ( 8.546 13.251 0.000) 15.768 ======================= Grid point 619 (107/112) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.275 ( 4.051 4.051 -0.000) 5.728 2.308 ( 4.602 4.602 0.000) 6.509 2.355 ( 4.967 4.967 0.000) 7.025 2.920 ( 0.762 0.762 0.000) 1.077 3.003 ( 9.752 9.752 0.000) 13.791 3.129 ( 11.480 11.480 0.000) 16.235 3.659 ( 5.275 5.275 0.000) 7.460 4.038 ( 3.445 3.445 0.000) 4.872 5.928 ( 4.819 4.819 0.000) 6.815 5.991 ( 4.011 4.011 0.000) 5.673 6.048 ( -7.765 -7.765 0.000) 10.981 6.961 ( -8.049 -8.049 0.000) 11.383 7.457 ( -9.487 -9.487 0.000) 13.416 8.418 ( -23.556 -23.556 0.000) 33.313 8.742 ( 4.761 4.761 0.000) 6.733 9.630 ( 8.652 8.652 0.000) 12.235 9.656 ( 12.141 12.141 0.000) 17.170 10.700 ( -28.289 -28.289 0.000) 40.007 13.789 ( 7.113 7.113 0.000) 10.060 15.024 ( -21.195 -21.195 0.000) 29.974 17.016 ( 8.802 8.802 0.000) 12.448 17.786 ( -9.396 -9.396 0.000) 13.288 21.065 ( 13.580 13.580 0.000) 19.205 21.537 ( 1.589 1.589 0.000) 2.248 ======================= Grid point 621 (108/112) ======================= q-point: ( 0.42 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.349 ( 3.236 5.059 -0.000) 6.005 2.399 ( 2.320 6.651 0.000) 7.044 2.447 ( 6.144 6.770 0.000) 9.142 2.772 ( -8.548 12.525 0.000) 15.164 3.271 ( 8.919 -4.146 0.000) 9.836 3.308 ( 5.801 5.309 0.000) 7.864 3.839 ( 12.208 -0.463 0.000) 12.217 4.107 ( 2.169 0.083 0.000) 2.171 5.788 ( -7.832 5.205 0.000) 9.404 5.888 ( -7.341 9.234 0.000) 11.796 6.294 ( 16.501 -17.210 0.000) 23.842 6.889 ( -2.898 -15.193 0.000) 15.467 7.258 ( -5.286 -26.066 0.000) 26.596 7.908 ( -25.811 -29.494 0.000) 39.193 8.989 ( 19.017 -4.093 0.000) 19.453 9.791 ( -2.432 12.506 0.000) 12.740 9.829 ( 9.597 6.431 0.000) 11.552 10.175 ( -20.667 -25.703 0.000) 32.981 13.980 ( 11.647 -4.403 0.000) 12.452 14.612 ( -19.418 -18.587 0.000) 26.880 17.190 ( 8.788 4.039 0.000) 9.672 17.583 ( -10.445 -5.039 0.000) 11.597 21.301 ( 9.705 12.174 0.000) 15.569 21.532 ( -2.026 6.210 0.000) 6.532 ======================= Grid point 623 (109/112) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.400 ( -1.579 5.881 -0.000) 6.089 2.400 ( 1.579 5.881 -0.000) 6.089 2.600 ( -8.377 10.215 0.000) 13.211 2.600 ( 8.377 10.215 0.000) 13.211 3.359 ( -0.622 -0.526 0.000) 0.814 3.359 ( 0.622 -0.526 0.000) 0.815 4.062 ( -7.544 -2.658 0.000) 7.999 4.062 ( 7.544 -2.658 -0.000) 7.999 5.747 ( -3.909 7.483 0.000) 8.443 5.747 ( 3.909 7.483 0.000) 8.443 6.650 ( -17.687 -18.668 0.000) 25.716 6.650 ( 17.687 -18.668 0.000) 25.716 7.436 ( -19.427 -31.189 0.000) 36.744 7.436 ( 19.427 -31.189 0.000) 36.744 9.448 ( -24.605 -7.214 0.000) 25.640 9.448 ( 24.605 -7.214 0.000) 25.640 9.979 ( -5.254 0.202 0.000) 5.257 9.979 ( 5.254 0.202 0.000) 5.257 14.256 ( -15.791 -13.154 0.000) 20.552 14.256 ( 15.791 -13.154 0.000) 20.552 17.377 ( -9.812 -0.534 0.000) 9.827 17.377 ( 9.812 -0.534 0.000) 9.827 21.455 ( -5.684 9.732 0.000) 11.270 21.455 ( 5.684 9.732 0.000) 11.270 ======================= Grid point 647 (110/112) ======================= q-point: ( 0.42 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.444 ( 4.241 4.241 -0.000) 5.997 2.509 ( 2.615 2.615 0.000) 3.699 2.585 ( 8.156 8.156 0.000) 11.534 2.892 ( -2.156 -2.156 0.000) 3.049 3.249 ( 2.988 2.988 0.000) 4.226 3.359 ( 0.074 0.074 0.000) 0.105 3.887 ( 5.236 5.236 0.000) 7.404 4.108 ( -1.375 -1.375 0.000) 1.944 5.886 ( 2.310 2.310 0.000) 3.267 6.011 ( 0.914 0.914 0.000) 1.293 6.095 ( 1.392 1.392 0.000) 1.969 6.668 ( -5.313 -5.313 0.000) 7.514 6.756 ( -20.644 -20.644 0.000) 29.195 7.328 ( -26.964 -26.964 0.000) 38.132 9.003 ( 6.478 6.478 0.000) 9.161 9.642 ( -22.075 -22.075 0.000) 31.218 10.000 ( 8.132 8.132 0.000) 11.501 10.041 ( 6.679 6.679 0.000) 9.445 13.948 ( 1.388 1.388 0.000) 1.963 14.274 ( -14.558 -14.558 0.000) 20.588 17.269 ( 4.028 4.028 0.000) 5.697 17.470 ( -5.792 -5.792 0.000) 8.191 21.500 ( 7.547 7.547 0.000) 10.672 21.613 ( 1.801 1.801 0.000) 2.547 ======================= Grid point 649 (111/112) ======================= q-point: (-0.50 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.510 ( -1.993 4.639 -0.000) 5.049 2.510 ( 1.993 4.639 0.000) 5.049 2.761 ( -8.710 5.257 0.000) 10.173 2.761 ( 8.710 5.257 0.000) 10.173 3.325 ( -3.199 -2.082 0.000) 3.817 3.325 ( 3.199 -2.082 0.000) 3.817 4.022 ( -6.763 -1.614 0.000) 6.953 4.022 ( 6.763 -1.614 -0.000) 6.953 5.935 ( -4.964 11.160 0.000) 12.214 5.935 ( 4.964 11.160 0.000) 12.214 6.319 ( -17.288 -12.903 0.000) 21.572 6.319 ( 17.288 -12.903 0.000) 21.572 6.865 ( -17.873 -24.252 0.000) 30.126 6.865 ( 17.873 -24.252 0.000) 30.126 9.243 ( -16.681 -8.854 0.000) 18.885 9.243 ( 16.681 -8.854 0.000) 18.885 10.101 ( -1.187 6.953 0.000) 7.054 10.101 ( 1.187 6.953 0.000) 7.054 14.043 ( -8.160 -7.628 0.000) 11.170 14.043 ( 8.160 -7.628 0.000) 11.170 17.360 ( -5.060 -0.898 0.000) 5.139 17.360 ( 5.060 -0.898 0.000) 5.139 21.604 ( -2.766 4.964 0.000) 5.682 21.604 ( 2.766 4.964 0.000) 5.682 ======================= Grid point 687 (112/112) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.43e-04 3.43e-04 6.24e-05 6.24e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.562 ( 0.000 0.000 0.000) 0.000 2.562 ( 0.000 0.000 -0.000) 0.000 2.811 ( 0.000 0.000 0.000) 0.000 2.811 ( 0.000 0.000 0.000) 0.000 3.301 ( 0.000 0.000 0.000) 0.000 3.301 ( 0.000 0.000 0.000) 0.000 4.003 ( 0.000 0.000 -0.000) 0.000 4.003 ( 0.000 0.000 0.000) 0.000 6.121 ( -0.000 -0.000 0.000) 0.000 6.121 ( -0.000 -0.000 0.000) 0.000 6.169 ( -0.000 -0.000 0.000) 0.000 6.169 ( 0.000 0.000 0.000) 0.000 6.561 ( 0.000 0.000 0.000) 0.000 6.561 ( 0.000 0.000 0.000) 0.000 9.151 ( 0.000 0.000 0.000) 0.000 9.151 ( 0.000 0.000 0.000) 0.000 10.177 ( 0.000 0.000 0.000) 0.000 10.177 ( 0.000 0.000 0.000) 0.000 13.964 ( 0.000 0.000 0.000) 0.000 13.964 ( 0.000 0.000 0.000) 0.000 17.349 ( 0.000 0.000 0.000) 0.000 17.349 ( 0.000 0.000 0.000) 0.000 21.654 ( 0.000 0.000 0.000) 0.000 21.654 ( 0.000 0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/20736 10.0 742.362 742.362 925.769 0.000 -0.000 0.000 3/20736 20.0 167.755 167.755 172.894 0.000 0.000 0.000 3/20736 30.0 67.076 67.076 60.854 0.000 0.000 0.000 3/20736 40.0 40.914 40.914 34.082 0.000 0.000 0.000 3/20736 50.0 29.454 29.454 23.233 0.000 0.000 0.000 3/20736 60.0 23.129 23.129 17.497 0.000 0.000 0.000 3/20736 70.0 19.211 19.211 13.992 0.000 0.000 0.000 3/20736 80.0 16.596 16.596 11.648 0.000 0.000 0.000 3/20736 90.0 14.748 14.748 9.982 0.000 0.000 0.000 3/20736 100.0 13.377 13.377 8.744 0.000 0.000 0.000 3/20736 110.0 12.317 12.317 7.792 0.000 0.000 0.000 3/20736 120.0 11.466 11.466 7.040 0.000 0.000 0.000 3/20736 130.0 10.761 10.761 6.434 0.000 0.000 0.000 3/20736 140.0 10.162 10.162 5.934 0.000 0.000 0.000 3/20736 150.0 9.642 9.642 5.516 0.000 0.000 0.000 3/20736 160.0 9.184 9.184 5.161 0.000 0.000 0.000 3/20736 170.0 8.773 8.773 4.855 0.000 0.000 0.000 3/20736 180.0 8.402 8.402 4.589 0.000 0.000 0.000 3/20736 190.0 8.064 8.064 4.355 0.000 0.000 0.000 3/20736 200.0 7.753 7.753 4.147 0.000 0.000 0.000 3/20736 210.0 7.467 7.467 3.960 0.000 0.000 0.000 3/20736 220.0 7.200 7.200 3.792 0.000 0.000 0.000 3/20736 230.0 6.953 6.953 3.639 0.000 0.000 0.000 3/20736 240.0 6.721 6.721 3.499 0.000 0.000 0.000 3/20736 250.0 6.504 6.504 3.371 0.000 0.000 0.000 3/20736 260.0 6.300 6.300 3.252 0.000 0.000 0.000 3/20736 270.0 6.109 6.109 3.142 0.000 0.000 0.000 3/20736 280.0 5.928 5.928 3.040 0.000 0.000 0.000 3/20736 290.0 5.757 5.757 2.945 0.000 0.000 0.000 3/20736 300.0 5.595 5.595 2.855 0.000 0.000 0.000 3/20736 310.0 5.442 5.442 2.771 0.000 0.000 0.000 3/20736 320.0 5.297 5.297 2.693 0.000 0.000 0.000 3/20736 330.0 5.159 5.159 2.618 0.000 0.000 0.000 3/20736 340.0 5.027 5.027 2.548 0.000 0.000 0.000 3/20736 350.0 4.902 4.902 2.481 0.000 0.000 0.000 3/20736 360.0 4.783 4.783 2.418 0.000 0.000 0.000 3/20736 370.0 4.669 4.669 2.358 0.000 0.000 0.000 3/20736 380.0 4.560 4.560 2.301 0.000 0.000 0.000 3/20736 390.0 4.456 4.456 2.246 0.000 0.000 0.000 3/20736 400.0 4.356 4.356 2.195 0.000 0.000 0.000 3/20736 410.0 4.261 4.261 2.145 0.000 0.000 0.000 3/20736 420.0 4.169 4.169 2.098 0.000 0.000 0.000 3/20736 430.0 4.081 4.081 2.052 0.000 0.000 0.000 3/20736 440.0 3.997 3.997 2.009 0.000 0.000 0.000 3/20736 450.0 3.916 3.916 1.967 0.000 0.000 0.000 3/20736 460.0 3.838 3.838 1.927 0.000 0.000 0.000 3/20736 470.0 3.763 3.763 1.889 0.000 0.000 0.000 3/20736 480.0 3.691 3.691 1.852 0.000 0.000 0.000 3/20736 490.0 3.621 3.621 1.817 0.000 0.000 0.000 3/20736 500.0 3.554 3.554 1.782 0.000 0.000 0.000 3/20736 510.0 3.489 3.489 1.749 0.000 0.000 0.000 3/20736 520.0 3.427 3.427 1.718 0.000 0.000 0.000 3/20736 530.0 3.367 3.367 1.687 0.000 0.000 0.000 3/20736 540.0 3.308 3.308 1.657 0.000 0.000 0.000 3/20736 550.0 3.252 3.252 1.629 0.000 0.000 0.000 3/20736 560.0 3.197 3.197 1.601 0.000 0.000 0.000 3/20736 570.0 3.145 3.145 1.574 0.000 0.000 0.000 3/20736 580.0 3.094 3.094 1.549 0.000 0.000 0.000 3/20736 590.0 3.044 3.044 1.524 0.000 0.000 0.000 3/20736 600.0 2.996 2.996 1.499 0.000 0.000 0.000 3/20736 610.0 2.950 2.950 1.476 0.000 0.000 0.000 3/20736 620.0 2.904 2.904 1.453 0.000 0.000 0.000 3/20736 630.0 2.861 2.861 1.431 0.000 0.000 0.000 3/20736 640.0 2.818 2.818 1.410 0.000 0.000 0.000 3/20736 650.0 2.777 2.777 1.389 0.000 0.000 0.000 3/20736 660.0 2.737 2.737 1.369 0.000 0.000 0.000 3/20736 670.0 2.698 2.698 1.349 0.000 0.000 0.000 3/20736 680.0 2.660 2.660 1.330 0.000 0.000 0.000 3/20736 690.0 2.623 2.623 1.311 0.000 0.000 0.000 3/20736 700.0 2.587 2.587 1.293 0.000 0.000 0.000 3/20736 710.0 2.552 2.552 1.276 0.000 0.000 0.000 3/20736 720.0 2.518 2.518 1.258 0.000 0.000 0.000 3/20736 730.0 2.485 2.485 1.242 0.000 0.000 0.000 3/20736 740.0 2.452 2.452 1.226 0.000 0.000 0.000 3/20736 750.0 2.421 2.421 1.210 0.000 0.000 0.000 3/20736 760.0 2.390 2.390 1.194 0.000 0.000 0.000 3/20736 770.0 2.360 2.360 1.179 0.000 0.000 0.000 3/20736 780.0 2.331 2.331 1.165 0.000 0.000 0.000 3/20736 790.0 2.302 2.302 1.150 0.000 0.000 0.000 3/20736 800.0 2.275 2.275 1.136 0.000 0.000 0.000 3/20736 810.0 2.247 2.247 1.123 0.000 0.000 0.000 3/20736 820.0 2.221 2.221 1.109 0.000 0.000 0.000 3/20736 830.0 2.195 2.195 1.096 0.000 0.000 0.000 3/20736 840.0 2.170 2.170 1.084 0.000 0.000 0.000 3/20736 850.0 2.145 2.145 1.071 0.000 0.000 0.000 3/20736 860.0 2.121 2.121 1.059 0.000 0.000 0.000 3/20736 870.0 2.097 2.097 1.047 0.000 0.000 0.000 3/20736 880.0 2.074 2.074 1.036 0.000 0.000 0.000 3/20736 890.0 2.051 2.051 1.024 0.000 0.000 0.000 3/20736 900.0 2.029 2.029 1.013 0.000 0.000 0.000 3/20736 910.0 2.007 2.007 1.002 0.000 0.000 0.000 3/20736 920.0 1.986 1.986 0.992 0.000 0.000 0.000 3/20736 930.0 1.965 1.965 0.981 0.000 0.000 0.000 3/20736 940.0 1.945 1.945 0.971 0.000 0.000 0.000 3/20736 950.0 1.925 1.925 0.961 0.000 0.000 0.000 3/20736 960.0 1.905 1.905 0.951 0.000 0.000 0.000 3/20736 970.0 1.886 1.886 0.942 0.000 0.000 0.000 3/20736 980.0 1.867 1.867 0.932 0.000 0.000 0.000 3/20736 990.0 1.849 1.849 0.923 0.000 0.000 0.000 3/20736 1000.0 1.831 1.831 0.914 0.000 0.000 0.000 3/20736 Thermal conductivity related properties were written into "kappa-m12126.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 19:23:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|