----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:16:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.333027705000000 2.333027705000000 5.329646340000000 b 2.333027705000000 -2.333027705000000 5.329646340000000 c 2.333027705000000 2.333027705000000 -5.329646340000000 Atomic positions (fractional): *1 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 2 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 *3 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 4 Sm 0.75000000000000 0.25000000000000 0.50000000000000 150.360 *5 O 0.78000151351736 0.78000151351736 0.00000000000000 15.999 6 O 0.96999848648264 0.46999848648264 0.50000000000000 15.999 7 O 0.53000151351736 0.03000151351736 0.50000000000000 15.999 8 O 0.21999848648264 0.21999848648264 0.00000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.666055410000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.666055410000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.659292680000000 Atomic positions (fractional): *1 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 1 2 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 2 3 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 1 4 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 2 *5 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 > 3 6 Sm 0.00000000000000 0.50000000000000 0.25000000000000 150.360 > 4 7 Sm 0.50000000000000 0.50000000000000 0.50000000000000 150.360 > 3 8 Sm 0.50000000000000 0.00000000000000 0.75000000000000 150.360 > 4 *9 O 0.50000000000000 0.50000000000000 0.28000151351736 15.999 > 5 10 O 0.00000000000000 0.50000000000000 0.46999848648264 15.999 > 6 11 O 0.00000000000000 0.50000000000000 0.03000151351736 15.999 > 7 12 O 0.00000000000000 0.00000000000000 0.21999848648264 15.999 > 8 13 O 0.00000000000000 0.00000000000000 0.78000151351736 15.999 > 5 14 O 0.50000000000000 0.00000000000000 0.96999848648264 15.999 > 6 15 O 0.50000000000000 0.00000000000000 0.53000151351736 15.999 > 7 16 O 0.50000000000000 0.50000000000000 0.71999848648264 15.999 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.998166230000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.998166230000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.659292680000000 Atomic positions (fractional): *1 Na 0.16666666666667 0.16666666666667 0.00000000000000 22.990 > 1 2 Na 0.50000000000000 0.16666666666667 0.00000000000000 22.990 > 1 3 Na 0.83333333333333 0.16666666666667 0.00000000000000 22.990 > 1 4 Na 0.16666666666667 0.50000000000000 0.00000000000000 22.990 > 1 5 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 1 6 Na 0.83333333333333 0.50000000000000 0.00000000000000 22.990 > 1 7 Na 0.16666666666667 0.83333333333333 0.00000000000000 22.990 > 1 8 Na 0.50000000000000 0.83333333333333 0.00000000000000 22.990 > 1 9 Na 0.83333333333333 0.83333333333333 0.00000000000000 22.990 > 1 10 Na 0.16666666666667 0.00000000000000 0.25000000000000 22.990 > 2 11 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 2 12 Na 0.83333333333333 0.00000000000000 0.25000000000000 22.990 > 2 13 Na 0.16666666666667 0.33333333333333 0.25000000000000 22.990 > 2 14 Na 0.50000000000000 0.33333333333333 0.25000000000000 22.990 > 2 15 Na 0.83333333333333 0.33333333333333 0.25000000000000 22.990 > 2 16 Na 0.16666666666667 0.66666666666667 0.25000000000000 22.990 > 2 17 Na 0.50000000000000 0.66666666666667 0.25000000000000 22.990 > 2 18 Na 0.83333333333333 0.66666666666667 0.25000000000000 22.990 > 2 19 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 1 20 Na 0.33333333333333 0.00000000000000 0.50000000000000 22.990 > 1 21 Na 0.66666666666667 0.00000000000000 0.50000000000000 22.990 > 1 22 Na 0.00000000000000 0.33333333333333 0.50000000000000 22.990 > 1 23 Na 0.33333333333333 0.33333333333333 0.50000000000000 22.990 > 1 24 Na 0.66666666666667 0.33333333333333 0.50000000000000 22.990 > 1 25 Na 0.00000000000000 0.66666666666667 0.50000000000000 22.990 > 1 26 Na 0.33333333333333 0.66666666666667 0.50000000000000 22.990 > 1 27 Na 0.66666666666667 0.66666666666667 0.50000000000000 22.990 > 1 28 Na 0.00000000000000 0.16666666666667 0.75000000000000 22.990 > 2 29 Na 0.33333333333333 0.16666666666667 0.75000000000000 22.990 > 2 30 Na 0.66666666666667 0.16666666666667 0.75000000000000 22.990 > 2 31 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 2 32 Na 0.33333333333333 0.50000000000000 0.75000000000000 22.990 > 2 33 Na 0.66666666666667 0.50000000000000 0.75000000000000 22.990 > 2 34 Na 0.00000000000000 0.83333333333333 0.75000000000000 22.990 > 2 35 Na 0.33333333333333 0.83333333333333 0.75000000000000 22.990 > 2 36 Na 0.66666666666667 0.83333333333333 0.75000000000000 22.990 > 2 *37 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 > 3 38 Sm 0.33333333333333 0.00000000000000 0.00000000000000 150.360 > 3 39 Sm 0.66666666666667 0.00000000000000 0.00000000000000 150.360 > 3 40 Sm 0.00000000000000 0.33333333333333 0.00000000000000 150.360 > 3 41 Sm 0.33333333333333 0.33333333333333 0.00000000000000 150.360 > 3 42 Sm 0.66666666666667 0.33333333333333 0.00000000000000 150.360 > 3 43 Sm 0.00000000000000 0.66666666666667 0.00000000000000 150.360 > 3 44 Sm 0.33333333333333 0.66666666666667 0.00000000000000 150.360 > 3 45 Sm 0.66666666666667 0.66666666666667 0.00000000000000 150.360 > 3 46 Sm 0.00000000000000 0.16666666666667 0.25000000000000 150.360 > 4 47 Sm 0.33333333333333 0.16666666666667 0.25000000000000 150.360 > 4 48 Sm 0.66666666666667 0.16666666666667 0.25000000000000 150.360 > 4 49 Sm 0.00000000000000 0.50000000000000 0.25000000000000 150.360 > 4 50 Sm 0.33333333333333 0.50000000000000 0.25000000000000 150.360 > 4 51 Sm 0.66666666666667 0.50000000000000 0.25000000000000 150.360 > 4 52 Sm 0.00000000000000 0.83333333333333 0.25000000000000 150.360 > 4 53 Sm 0.33333333333333 0.83333333333333 0.25000000000000 150.360 > 4 54 Sm 0.66666666666667 0.83333333333333 0.25000000000000 150.360 > 4 55 Sm 0.16666666666667 0.16666666666667 0.50000000000000 150.360 > 3 56 Sm 0.50000000000000 0.16666666666667 0.50000000000000 150.360 > 3 57 Sm 0.83333333333333 0.16666666666667 0.50000000000000 150.360 > 3 58 Sm 0.16666666666667 0.50000000000000 0.50000000000000 150.360 > 3 59 Sm 0.50000000000000 0.50000000000000 0.50000000000000 150.360 > 3 60 Sm 0.83333333333333 0.50000000000000 0.50000000000000 150.360 > 3 61 Sm 0.16666666666667 0.83333333333333 0.50000000000000 150.360 > 3 62 Sm 0.50000000000000 0.83333333333333 0.50000000000000 150.360 > 3 63 Sm 0.83333333333333 0.83333333333333 0.50000000000000 150.360 > 3 64 Sm 0.16666666666667 0.00000000000000 0.75000000000000 150.360 > 4 65 Sm 0.50000000000000 0.00000000000000 0.75000000000000 150.360 > 4 66 Sm 0.83333333333333 0.00000000000000 0.75000000000000 150.360 > 4 67 Sm 0.16666666666667 0.33333333333333 0.75000000000000 150.360 > 4 68 Sm 0.50000000000000 0.33333333333333 0.75000000000000 150.360 > 4 69 Sm 0.83333333333333 0.33333333333333 0.75000000000000 150.360 > 4 70 Sm 0.16666666666667 0.66666666666667 0.75000000000000 150.360 > 4 71 Sm 0.50000000000000 0.66666666666667 0.75000000000000 150.360 > 4 72 Sm 0.83333333333333 0.66666666666667 0.75000000000000 150.360 > 4 *73 O 0.16666666666667 0.16666666666667 0.28000151351736 15.999 > 5 74 O 0.50000000000000 0.16666666666667 0.28000151351736 15.999 > 5 75 O 0.83333333333333 0.16666666666667 0.28000151351736 15.999 > 5 76 O 0.16666666666667 0.50000000000000 0.28000151351736 15.999 > 5 77 O 0.50000000000000 0.50000000000000 0.28000151351736 15.999 > 5 78 O 0.83333333333333 0.50000000000000 0.28000151351736 15.999 > 5 79 O 0.16666666666667 0.83333333333333 0.28000151351736 15.999 > 5 80 O 0.50000000000000 0.83333333333333 0.28000151351736 15.999 > 5 81 O 0.83333333333333 0.83333333333333 0.28000151351736 15.999 > 5 82 O 0.00000000000000 0.16666666666667 0.46999848648264 15.999 > 6 83 O 0.33333333333333 0.16666666666667 0.46999848648264 15.999 > 6 84 O 0.66666666666667 0.16666666666667 0.46999848648264 15.999 > 6 85 O 0.00000000000000 0.50000000000000 0.46999848648264 15.999 > 6 86 O 0.33333333333333 0.50000000000000 0.46999848648264 15.999 > 6 87 O 0.66666666666667 0.50000000000000 0.46999848648264 15.999 > 6 88 O 0.00000000000000 0.83333333333333 0.46999848648264 15.999 > 6 89 O 0.33333333333333 0.83333333333333 0.46999848648264 15.999 > 6 90 O 0.66666666666667 0.83333333333333 0.46999848648264 15.999 > 6 91 O 0.00000000000000 0.16666666666667 0.03000151351736 15.999 > 7 92 O 0.33333333333333 0.16666666666667 0.03000151351736 15.999 > 7 93 O 0.66666666666667 0.16666666666667 0.03000151351736 15.999 > 7 94 O 0.00000000000000 0.50000000000000 0.03000151351736 15.999 > 7 95 O 0.33333333333333 0.50000000000000 0.03000151351736 15.999 > 7 96 O 0.66666666666667 0.50000000000000 0.03000151351736 15.999 > 7 97 O 0.00000000000000 0.83333333333333 0.03000151351736 15.999 > 7 98 O 0.33333333333333 0.83333333333333 0.03000151351736 15.999 > 7 99 O 0.66666666666667 0.83333333333333 0.03000151351736 15.999 > 7 100 O 0.00000000000000 0.00000000000000 0.21999848648264 15.999 > 8 101 O 0.33333333333333 0.00000000000000 0.21999848648264 15.999 > 8 102 O 0.66666666666667 0.00000000000000 0.21999848648264 15.999 > 8 103 O 0.00000000000000 0.33333333333333 0.21999848648264 15.999 > 8 104 O 0.33333333333333 0.33333333333333 0.21999848648264 15.999 > 8 105 O 0.66666666666667 0.33333333333333 0.21999848648264 15.999 > 8 106 O 0.00000000000000 0.66666666666667 0.21999848648264 15.999 > 8 107 O 0.33333333333333 0.66666666666667 0.21999848648264 15.999 > 8 108 O 0.66666666666667 0.66666666666667 0.21999848648264 15.999 > 8 109 O 0.00000000000000 0.00000000000000 0.78000151351736 15.999 > 5 110 O 0.33333333333333 0.00000000000000 0.78000151351736 15.999 > 5 111 O 0.66666666666667 0.00000000000000 0.78000151351736 15.999 > 5 112 O 0.00000000000000 0.33333333333333 0.78000151351736 15.999 > 5 113 O 0.33333333333333 0.33333333333333 0.78000151351736 15.999 > 5 114 O 0.66666666666667 0.33333333333333 0.78000151351736 15.999 > 5 115 O 0.00000000000000 0.66666666666667 0.78000151351736 15.999 > 5 116 O 0.33333333333333 0.66666666666667 0.78000151351736 15.999 > 5 117 O 0.66666666666667 0.66666666666667 0.78000151351736 15.999 > 5 118 O 0.16666666666667 0.00000000000000 0.96999848648264 15.999 > 6 119 O 0.50000000000000 0.00000000000000 0.96999848648264 15.999 > 6 120 O 0.83333333333333 0.00000000000000 0.96999848648264 15.999 > 6 121 O 0.16666666666667 0.33333333333333 0.96999848648264 15.999 > 6 122 O 0.50000000000000 0.33333333333333 0.96999848648264 15.999 > 6 123 O 0.83333333333333 0.33333333333333 0.96999848648264 15.999 > 6 124 O 0.16666666666667 0.66666666666667 0.96999848648264 15.999 > 6 125 O 0.50000000000000 0.66666666666667 0.96999848648264 15.999 > 6 126 O 0.83333333333333 0.66666666666667 0.96999848648264 15.999 > 6 127 O 0.16666666666667 0.00000000000000 0.53000151351736 15.999 > 7 128 O 0.50000000000000 0.00000000000000 0.53000151351736 15.999 > 7 129 O 0.83333333333333 0.00000000000000 0.53000151351736 15.999 > 7 130 O 0.16666666666667 0.33333333333333 0.53000151351736 15.999 > 7 131 O 0.50000000000000 0.33333333333333 0.53000151351736 15.999 > 7 132 O 0.83333333333333 0.33333333333333 0.53000151351736 15.999 > 7 133 O 0.16666666666667 0.66666666666667 0.53000151351736 15.999 > 7 134 O 0.50000000000000 0.66666666666667 0.53000151351736 15.999 > 7 135 O 0.83333333333333 0.66666666666667 0.53000151351736 15.999 > 7 136 O 0.16666666666667 0.16666666666667 0.71999848648264 15.999 > 8 137 O 0.50000000000000 0.16666666666667 0.71999848648264 15.999 > 8 138 O 0.83333333333333 0.16666666666667 0.71999848648264 15.999 > 8 139 O 0.16666666666667 0.50000000000000 0.71999848648264 15.999 > 8 140 O 0.50000000000000 0.50000000000000 0.71999848648264 15.999 > 8 141 O 0.83333333333333 0.50000000000000 0.71999848648264 15.999 > 8 142 O 0.16666666666667 0.83333333333333 0.71999848648264 15.999 > 8 143 O 0.50000000000000 0.83333333333333 0.71999848648264 15.999 > 8 144 O 0.83333333333333 0.83333333333333 0.71999848648264 15.999 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9035393 0.0000000 0.0000000 0.0000000 3.9035393 0.0000000 0.0000000 0.0000000 3.9660012 -------------------------- Born effective charges -------------------------- 1 Na 1.0174205 0.0000000 0.0000000 0.0000000 1.0174205 0.0000000 0.0000000 0.0000000 1.0791380 2 Na 1.0174205 0.0000000 0.0000000 0.0000000 1.0174205 0.0000000 0.0000000 0.0000000 1.0791380 3 Sm 3.8900520 0.0000000 0.0000000 0.0000000 3.8900520 0.0000000 0.0000000 0.0000000 3.7588591 4 Sm 3.8900520 0.0000000 0.0000000 0.0000000 3.8900520 0.0000000 0.0000000 0.0000000 3.7588591 5 O -3.5135978 0.0000000 0.0000000 0.0000000 -1.3938748 0.0000000 0.0000000 0.0000000 -2.4189986 6 O -3.5135978 0.0000000 0.0000000 0.0000000 -1.3938748 0.0000000 0.0000000 0.0000000 -2.4189986 7 O -1.3938748 0.0000000 0.0000000 0.0000000 -3.5135978 0.0000000 0.0000000 0.0000000 -2.4189986 8 O -1.3938748 0.0000000 0.0000000 0.0000000 -3.5135978 0.0000000 0.0000000 0.0000000 -2.4189986 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 6432/6432 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 412 Number of blocks in projector: 420 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 36 Use standard eigh solver. Tree of FC basis block matrices: - (412, 405), data: False |-- (36, 36), data: True |-- (88, 85), data: True |-- (128, 128), data: True |-- (160, 156), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 80 / 80 - Time: 0.364 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.375 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 432/432 Permutation basis: 6432/6432 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 412 Number of blocks in projector: 420 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 36 Use standard eigh solver. Tree of FC basis block matrices: - (412, 405), data: False |-- (36, 36), data: True |-- (88, 85), data: True |-- (128, 128), data: True |-- (160, 156), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 23:16:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:16:54]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.333027705000000 2.333027705000000 5.329646340000000 b 2.333027705000000 -2.333027705000000 5.329646340000000 c 2.333027705000000 2.333027705000000 -5.329646340000000 Atomic positions (fractional): 1 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 2 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 3 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 4 Sm 0.75000000000000 0.25000000000000 0.50000000000000 150.360 5 O 0.78000151351736 0.78000151351736 0.00000000000000 15.999 6 O 0.96999848648264 0.46999848648264 0.50000000000000 15.999 7 O 0.53000151351736 0.03000151351736 0.50000000000000 15.999 8 O 0.21999848648264 0.21999848648264 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.998166230000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.998166230000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.659292680000000 Atomic positions (fractional): 1 Na 0.16666666666667 0.16666666666667 0.00000000000000 22.990 > 1 2 Na 0.50000000000000 0.16666666666667 0.00000000000000 22.990 > 1 3 Na 0.83333333333333 0.16666666666667 0.00000000000000 22.990 > 1 4 Na 0.16666666666667 0.50000000000000 0.00000000000000 22.990 > 1 5 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 1 6 Na 0.83333333333333 0.50000000000000 0.00000000000000 22.990 > 1 7 Na 0.16666666666667 0.83333333333333 0.00000000000000 22.990 > 1 8 Na 0.50000000000000 0.83333333333333 0.00000000000000 22.990 > 1 9 Na 0.83333333333333 0.83333333333333 0.00000000000000 22.990 > 1 10 Na 0.16666666666667 0.00000000000000 0.25000000000000 22.990 > 10 11 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 10 12 Na 0.83333333333333 0.00000000000000 0.25000000000000 22.990 > 10 13 Na 0.16666666666667 0.33333333333333 0.25000000000000 22.990 > 10 14 Na 0.50000000000000 0.33333333333333 0.25000000000000 22.990 > 10 15 Na 0.83333333333333 0.33333333333333 0.25000000000000 22.990 > 10 16 Na 0.16666666666667 0.66666666666667 0.25000000000000 22.990 > 10 17 Na 0.50000000000000 0.66666666666667 0.25000000000000 22.990 > 10 18 Na 0.83333333333333 0.66666666666667 0.25000000000000 22.990 > 10 19 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 1 20 Na 0.33333333333333 0.00000000000000 0.50000000000000 22.990 > 1 21 Na 0.66666666666667 0.00000000000000 0.50000000000000 22.990 > 1 22 Na 0.00000000000000 0.33333333333333 0.50000000000000 22.990 > 1 23 Na 0.33333333333333 0.33333333333333 0.50000000000000 22.990 > 1 24 Na 0.66666666666667 0.33333333333333 0.50000000000000 22.990 > 1 25 Na 0.00000000000000 0.66666666666667 0.50000000000000 22.990 > 1 26 Na 0.33333333333333 0.66666666666667 0.50000000000000 22.990 > 1 27 Na 0.66666666666667 0.66666666666667 0.50000000000000 22.990 > 1 28 Na 0.00000000000000 0.16666666666667 0.75000000000000 22.990 > 10 29 Na 0.33333333333333 0.16666666666667 0.75000000000000 22.990 > 10 30 Na 0.66666666666667 0.16666666666667 0.75000000000000 22.990 > 10 31 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 10 32 Na 0.33333333333333 0.50000000000000 0.75000000000000 22.990 > 10 33 Na 0.66666666666667 0.50000000000000 0.75000000000000 22.990 > 10 34 Na 0.00000000000000 0.83333333333333 0.75000000000000 22.990 > 10 35 Na 0.33333333333333 0.83333333333333 0.75000000000000 22.990 > 10 36 Na 0.66666666666667 0.83333333333333 0.75000000000000 22.990 > 10 37 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 > 37 38 Sm 0.33333333333333 0.00000000000000 0.00000000000000 150.360 > 37 39 Sm 0.66666666666667 0.00000000000000 0.00000000000000 150.360 > 37 40 Sm 0.00000000000000 0.33333333333333 0.00000000000000 150.360 > 37 41 Sm 0.33333333333333 0.33333333333333 0.00000000000000 150.360 > 37 42 Sm 0.66666666666667 0.33333333333333 0.00000000000000 150.360 > 37 43 Sm 0.00000000000000 0.66666666666667 0.00000000000000 150.360 > 37 44 Sm 0.33333333333333 0.66666666666667 0.00000000000000 150.360 > 37 45 Sm 0.66666666666667 0.66666666666667 0.00000000000000 150.360 > 37 46 Sm 0.00000000000000 0.16666666666667 0.25000000000000 150.360 > 46 47 Sm 0.33333333333333 0.16666666666667 0.25000000000000 150.360 > 46 48 Sm 0.66666666666667 0.16666666666667 0.25000000000000 150.360 > 46 49 Sm 0.00000000000000 0.50000000000000 0.25000000000000 150.360 > 46 50 Sm 0.33333333333333 0.50000000000000 0.25000000000000 150.360 > 46 51 Sm 0.66666666666667 0.50000000000000 0.25000000000000 150.360 > 46 52 Sm 0.00000000000000 0.83333333333333 0.25000000000000 150.360 > 46 53 Sm 0.33333333333333 0.83333333333333 0.25000000000000 150.360 > 46 54 Sm 0.66666666666667 0.83333333333333 0.25000000000000 150.360 > 46 55 Sm 0.16666666666667 0.16666666666667 0.50000000000000 150.360 > 37 56 Sm 0.50000000000000 0.16666666666667 0.50000000000000 150.360 > 37 57 Sm 0.83333333333333 0.16666666666667 0.50000000000000 150.360 > 37 58 Sm 0.16666666666667 0.50000000000000 0.50000000000000 150.360 > 37 59 Sm 0.50000000000000 0.50000000000000 0.50000000000000 150.360 > 37 60 Sm 0.83333333333333 0.50000000000000 0.50000000000000 150.360 > 37 61 Sm 0.16666666666667 0.83333333333333 0.50000000000000 150.360 > 37 62 Sm 0.50000000000000 0.83333333333333 0.50000000000000 150.360 > 37 63 Sm 0.83333333333333 0.83333333333333 0.50000000000000 150.360 > 37 64 Sm 0.16666666666667 0.00000000000000 0.75000000000000 150.360 > 46 65 Sm 0.50000000000000 0.00000000000000 0.75000000000000 150.360 > 46 66 Sm 0.83333333333333 0.00000000000000 0.75000000000000 150.360 > 46 67 Sm 0.16666666666667 0.33333333333333 0.75000000000000 150.360 > 46 68 Sm 0.50000000000000 0.33333333333333 0.75000000000000 150.360 > 46 69 Sm 0.83333333333333 0.33333333333333 0.75000000000000 150.360 > 46 70 Sm 0.16666666666667 0.66666666666667 0.75000000000000 150.360 > 46 71 Sm 0.50000000000000 0.66666666666667 0.75000000000000 150.360 > 46 72 Sm 0.83333333333333 0.66666666666667 0.75000000000000 150.360 > 46 73 O 0.16666666666667 0.16666666666667 0.28000151351736 15.999 > 73 74 O 0.50000000000000 0.16666666666667 0.28000151351736 15.999 > 73 75 O 0.83333333333333 0.16666666666667 0.28000151351736 15.999 > 73 76 O 0.16666666666667 0.50000000000000 0.28000151351736 15.999 > 73 77 O 0.50000000000000 0.50000000000000 0.28000151351736 15.999 > 73 78 O 0.83333333333333 0.50000000000000 0.28000151351736 15.999 > 73 79 O 0.16666666666667 0.83333333333333 0.28000151351736 15.999 > 73 80 O 0.50000000000000 0.83333333333333 0.28000151351736 15.999 > 73 81 O 0.83333333333333 0.83333333333333 0.28000151351736 15.999 > 73 82 O 0.00000000000000 0.16666666666667 0.46999848648264 15.999 > 82 83 O 0.33333333333333 0.16666666666667 0.46999848648264 15.999 > 82 84 O 0.66666666666667 0.16666666666667 0.46999848648264 15.999 > 82 85 O 0.00000000000000 0.50000000000000 0.46999848648264 15.999 > 82 86 O 0.33333333333333 0.50000000000000 0.46999848648264 15.999 > 82 87 O 0.66666666666667 0.50000000000000 0.46999848648264 15.999 > 82 88 O 0.00000000000000 0.83333333333333 0.46999848648264 15.999 > 82 89 O 0.33333333333333 0.83333333333333 0.46999848648264 15.999 > 82 90 O 0.66666666666667 0.83333333333333 0.46999848648264 15.999 > 82 91 O 0.00000000000000 0.16666666666667 0.03000151351736 15.999 > 91 92 O 0.33333333333333 0.16666666666667 0.03000151351736 15.999 > 91 93 O 0.66666666666667 0.16666666666667 0.03000151351736 15.999 > 91 94 O 0.00000000000000 0.50000000000000 0.03000151351736 15.999 > 91 95 O 0.33333333333333 0.50000000000000 0.03000151351736 15.999 > 91 96 O 0.66666666666667 0.50000000000000 0.03000151351736 15.999 > 91 97 O 0.00000000000000 0.83333333333333 0.03000151351736 15.999 > 91 98 O 0.33333333333333 0.83333333333333 0.03000151351736 15.999 > 91 99 O 0.66666666666667 0.83333333333333 0.03000151351736 15.999 > 91 100 O 0.00000000000000 0.00000000000000 0.21999848648264 15.999 > 100 101 O 0.33333333333333 0.00000000000000 0.21999848648264 15.999 > 100 102 O 0.66666666666667 0.00000000000000 0.21999848648264 15.999 > 100 103 O 0.00000000000000 0.33333333333333 0.21999848648264 15.999 > 100 104 O 0.33333333333333 0.33333333333333 0.21999848648264 15.999 > 100 105 O 0.66666666666667 0.33333333333333 0.21999848648264 15.999 > 100 106 O 0.00000000000000 0.66666666666667 0.21999848648264 15.999 > 100 107 O 0.33333333333333 0.66666666666667 0.21999848648264 15.999 > 100 108 O 0.66666666666667 0.66666666666667 0.21999848648264 15.999 > 100 109 O 0.00000000000000 0.00000000000000 0.78000151351736 15.999 > 73 110 O 0.33333333333333 0.00000000000000 0.78000151351736 15.999 > 73 111 O 0.66666666666667 0.00000000000000 0.78000151351736 15.999 > 73 112 O 0.00000000000000 0.33333333333333 0.78000151351736 15.999 > 73 113 O 0.33333333333333 0.33333333333333 0.78000151351736 15.999 > 73 114 O 0.66666666666667 0.33333333333333 0.78000151351736 15.999 > 73 115 O 0.00000000000000 0.66666666666667 0.78000151351736 15.999 > 73 116 O 0.33333333333333 0.66666666666667 0.78000151351736 15.999 > 73 117 O 0.66666666666667 0.66666666666667 0.78000151351736 15.999 > 73 118 O 0.16666666666667 0.00000000000000 0.96999848648264 15.999 > 82 119 O 0.50000000000000 0.00000000000000 0.96999848648264 15.999 > 82 120 O 0.83333333333333 0.00000000000000 0.96999848648264 15.999 > 82 121 O 0.16666666666667 0.33333333333333 0.96999848648264 15.999 > 82 122 O 0.50000000000000 0.33333333333333 0.96999848648264 15.999 > 82 123 O 0.83333333333333 0.33333333333333 0.96999848648264 15.999 > 82 124 O 0.16666666666667 0.66666666666667 0.96999848648264 15.999 > 82 125 O 0.50000000000000 0.66666666666667 0.96999848648264 15.999 > 82 126 O 0.83333333333333 0.66666666666667 0.96999848648264 15.999 > 82 127 O 0.16666666666667 0.00000000000000 0.53000151351736 15.999 > 91 128 O 0.50000000000000 0.00000000000000 0.53000151351736 15.999 > 91 129 O 0.83333333333333 0.00000000000000 0.53000151351736 15.999 > 91 130 O 0.16666666666667 0.33333333333333 0.53000151351736 15.999 > 91 131 O 0.50000000000000 0.33333333333333 0.53000151351736 15.999 > 91 132 O 0.83333333333333 0.33333333333333 0.53000151351736 15.999 > 91 133 O 0.16666666666667 0.66666666666667 0.53000151351736 15.999 > 91 134 O 0.50000000000000 0.66666666666667 0.53000151351736 15.999 > 91 135 O 0.83333333333333 0.66666666666667 0.53000151351736 15.999 > 91 136 O 0.16666666666667 0.16666666666667 0.71999848648264 15.999 > 100 137 O 0.50000000000000 0.16666666666667 0.71999848648264 15.999 > 100 138 O 0.83333333333333 0.16666666666667 0.71999848648264 15.999 > 100 139 O 0.16666666666667 0.50000000000000 0.71999848648264 15.999 > 100 140 O 0.50000000000000 0.50000000000000 0.71999848648264 15.999 > 100 141 O 0.83333333333333 0.50000000000000 0.71999848648264 15.999 > 100 142 O 0.16666666666667 0.83333333333333 0.71999848648264 15.999 > 100 143 O 0.50000000000000 0.83333333333333 0.71999848648264 15.999 > 100 144 O 0.83333333333333 0.83333333333333 0.71999848648264 15.999 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9035393 0.0000000 0.0000000 0.0000000 3.9035393 0.0000000 0.0000000 0.0000000 3.9660012 -------------------------- Born effective charges -------------------------- 1 Na 1.0174205 0.0000000 0.0000000 0.0000000 1.0174205 0.0000000 0.0000000 0.0000000 1.0791380 2 Na 1.0174205 0.0000000 0.0000000 0.0000000 1.0174205 0.0000000 0.0000000 0.0000000 1.0791380 3 Sm 3.8900520 0.0000000 0.0000000 0.0000000 3.8900520 0.0000000 0.0000000 0.0000000 3.7588591 4 Sm 3.8900520 0.0000000 0.0000000 0.0000000 3.8900520 0.0000000 0.0000000 0.0000000 3.7588591 5 O -3.5135978 0.0000000 0.0000000 0.0000000 -1.3938748 0.0000000 0.0000000 0.0000000 -2.4189986 6 O -3.5135978 0.0000000 0.0000000 0.0000000 -1.3938748 0.0000000 0.0000000 0.0000000 -2.4189986 7 O -1.3938748 0.0000000 0.0000000 0.0000000 -3.5135978 0.0000000 0.0000000 0.0000000 -2.4189986 8 O -1.3938748 0.0000000 0.0000000 0.0000000 -3.5135978 0.0000000 0.0000000 0.0000000 -2.4189986 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xzx) -0.00000000 (xzx) -0.00000000 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:17:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:17:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4_1/amd (141) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.333027705000000 2.333027705000000 5.329646340000000 b 2.333027705000000 -2.333027705000000 5.329646340000000 c 2.333027705000000 2.333027705000000 -5.329646340000000 Atomic positions (fractional): 1 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 2 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 3 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 4 Sm 0.75000000000000 0.25000000000000 0.50000000000000 150.360 5 O 0.78000151351736 0.78000151351736 0.00000000000000 15.999 6 O 0.96999848648264 0.46999848648264 0.50000000000000 15.999 7 O 0.53000151351736 0.03000151351736 0.50000000000000 15.999 8 O 0.21999848648264 0.21999848648264 0.00000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.998166230000001 0.000000000000000 0.000000000000000 b 0.000000000000000 13.998166230000001 0.000000000000000 c 0.000000000000000 0.000000000000000 10.659292680000000 Atomic positions (fractional): 1 Na 0.16666666666667 0.16666666666667 0.00000000000000 22.990 > 1 2 Na 0.50000000000000 0.16666666666667 0.00000000000000 22.990 > 1 3 Na 0.83333333333333 0.16666666666667 0.00000000000000 22.990 > 1 4 Na 0.16666666666667 0.50000000000000 0.00000000000000 22.990 > 1 5 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 1 6 Na 0.83333333333333 0.50000000000000 0.00000000000000 22.990 > 1 7 Na 0.16666666666667 0.83333333333333 0.00000000000000 22.990 > 1 8 Na 0.50000000000000 0.83333333333333 0.00000000000000 22.990 > 1 9 Na 0.83333333333333 0.83333333333333 0.00000000000000 22.990 > 1 10 Na 0.16666666666667 0.00000000000000 0.25000000000000 22.990 > 10 11 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 10 12 Na 0.83333333333333 0.00000000000000 0.25000000000000 22.990 > 10 13 Na 0.16666666666667 0.33333333333333 0.25000000000000 22.990 > 10 14 Na 0.50000000000000 0.33333333333333 0.25000000000000 22.990 > 10 15 Na 0.83333333333333 0.33333333333333 0.25000000000000 22.990 > 10 16 Na 0.16666666666667 0.66666666666667 0.25000000000000 22.990 > 10 17 Na 0.50000000000000 0.66666666666667 0.25000000000000 22.990 > 10 18 Na 0.83333333333333 0.66666666666667 0.25000000000000 22.990 > 10 19 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 1 20 Na 0.33333333333333 0.00000000000000 0.50000000000000 22.990 > 1 21 Na 0.66666666666667 0.00000000000000 0.50000000000000 22.990 > 1 22 Na 0.00000000000000 0.33333333333333 0.50000000000000 22.990 > 1 23 Na 0.33333333333333 0.33333333333333 0.50000000000000 22.990 > 1 24 Na 0.66666666666667 0.33333333333333 0.50000000000000 22.990 > 1 25 Na 0.00000000000000 0.66666666666667 0.50000000000000 22.990 > 1 26 Na 0.33333333333333 0.66666666666667 0.50000000000000 22.990 > 1 27 Na 0.66666666666667 0.66666666666667 0.50000000000000 22.990 > 1 28 Na 0.00000000000000 0.16666666666667 0.75000000000000 22.990 > 10 29 Na 0.33333333333333 0.16666666666667 0.75000000000000 22.990 > 10 30 Na 0.66666666666667 0.16666666666667 0.75000000000000 22.990 > 10 31 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 10 32 Na 0.33333333333333 0.50000000000000 0.75000000000000 22.990 > 10 33 Na 0.66666666666667 0.50000000000000 0.75000000000000 22.990 > 10 34 Na 0.00000000000000 0.83333333333333 0.75000000000000 22.990 > 10 35 Na 0.33333333333333 0.83333333333333 0.75000000000000 22.990 > 10 36 Na 0.66666666666667 0.83333333333333 0.75000000000000 22.990 > 10 37 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 > 37 38 Sm 0.33333333333333 0.00000000000000 0.00000000000000 150.360 > 37 39 Sm 0.66666666666667 0.00000000000000 0.00000000000000 150.360 > 37 40 Sm 0.00000000000000 0.33333333333333 0.00000000000000 150.360 > 37 41 Sm 0.33333333333333 0.33333333333333 0.00000000000000 150.360 > 37 42 Sm 0.66666666666667 0.33333333333333 0.00000000000000 150.360 > 37 43 Sm 0.00000000000000 0.66666666666667 0.00000000000000 150.360 > 37 44 Sm 0.33333333333333 0.66666666666667 0.00000000000000 150.360 > 37 45 Sm 0.66666666666667 0.66666666666667 0.00000000000000 150.360 > 37 46 Sm 0.00000000000000 0.16666666666667 0.25000000000000 150.360 > 46 47 Sm 0.33333333333333 0.16666666666667 0.25000000000000 150.360 > 46 48 Sm 0.66666666666667 0.16666666666667 0.25000000000000 150.360 > 46 49 Sm 0.00000000000000 0.50000000000000 0.25000000000000 150.360 > 46 50 Sm 0.33333333333333 0.50000000000000 0.25000000000000 150.360 > 46 51 Sm 0.66666666666667 0.50000000000000 0.25000000000000 150.360 > 46 52 Sm 0.00000000000000 0.83333333333333 0.25000000000000 150.360 > 46 53 Sm 0.33333333333333 0.83333333333333 0.25000000000000 150.360 > 46 54 Sm 0.66666666666667 0.83333333333333 0.25000000000000 150.360 > 46 55 Sm 0.16666666666667 0.16666666666667 0.50000000000000 150.360 > 37 56 Sm 0.50000000000000 0.16666666666667 0.50000000000000 150.360 > 37 57 Sm 0.83333333333333 0.16666666666667 0.50000000000000 150.360 > 37 58 Sm 0.16666666666667 0.50000000000000 0.50000000000000 150.360 > 37 59 Sm 0.50000000000000 0.50000000000000 0.50000000000000 150.360 > 37 60 Sm 0.83333333333333 0.50000000000000 0.50000000000000 150.360 > 37 61 Sm 0.16666666666667 0.83333333333333 0.50000000000000 150.360 > 37 62 Sm 0.50000000000000 0.83333333333333 0.50000000000000 150.360 > 37 63 Sm 0.83333333333333 0.83333333333333 0.50000000000000 150.360 > 37 64 Sm 0.16666666666667 0.00000000000000 0.75000000000000 150.360 > 46 65 Sm 0.50000000000000 0.00000000000000 0.75000000000000 150.360 > 46 66 Sm 0.83333333333333 0.00000000000000 0.75000000000000 150.360 > 46 67 Sm 0.16666666666667 0.33333333333333 0.75000000000000 150.360 > 46 68 Sm 0.50000000000000 0.33333333333333 0.75000000000000 150.360 > 46 69 Sm 0.83333333333333 0.33333333333333 0.75000000000000 150.360 > 46 70 Sm 0.16666666666667 0.66666666666667 0.75000000000000 150.360 > 46 71 Sm 0.50000000000000 0.66666666666667 0.75000000000000 150.360 > 46 72 Sm 0.83333333333333 0.66666666666667 0.75000000000000 150.360 > 46 73 O 0.16666666666667 0.16666666666667 0.28000151351736 15.999 > 73 74 O 0.50000000000000 0.16666666666667 0.28000151351736 15.999 > 73 75 O 0.83333333333333 0.16666666666667 0.28000151351736 15.999 > 73 76 O 0.16666666666667 0.50000000000000 0.28000151351736 15.999 > 73 77 O 0.50000000000000 0.50000000000000 0.28000151351736 15.999 > 73 78 O 0.83333333333333 0.50000000000000 0.28000151351736 15.999 > 73 79 O 0.16666666666667 0.83333333333333 0.28000151351736 15.999 > 73 80 O 0.50000000000000 0.83333333333333 0.28000151351736 15.999 > 73 81 O 0.83333333333333 0.83333333333333 0.28000151351736 15.999 > 73 82 O 0.00000000000000 0.16666666666667 0.46999848648264 15.999 > 82 83 O 0.33333333333333 0.16666666666667 0.46999848648264 15.999 > 82 84 O 0.66666666666667 0.16666666666667 0.46999848648264 15.999 > 82 85 O 0.00000000000000 0.50000000000000 0.46999848648264 15.999 > 82 86 O 0.33333333333333 0.50000000000000 0.46999848648264 15.999 > 82 87 O 0.66666666666667 0.50000000000000 0.46999848648264 15.999 > 82 88 O 0.00000000000000 0.83333333333333 0.46999848648264 15.999 > 82 89 O 0.33333333333333 0.83333333333333 0.46999848648264 15.999 > 82 90 O 0.66666666666667 0.83333333333333 0.46999848648264 15.999 > 82 91 O 0.00000000000000 0.16666666666667 0.03000151351736 15.999 > 91 92 O 0.33333333333333 0.16666666666667 0.03000151351736 15.999 > 91 93 O 0.66666666666667 0.16666666666667 0.03000151351736 15.999 > 91 94 O 0.00000000000000 0.50000000000000 0.03000151351736 15.999 > 91 95 O 0.33333333333333 0.50000000000000 0.03000151351736 15.999 > 91 96 O 0.66666666666667 0.50000000000000 0.03000151351736 15.999 > 91 97 O 0.00000000000000 0.83333333333333 0.03000151351736 15.999 > 91 98 O 0.33333333333333 0.83333333333333 0.03000151351736 15.999 > 91 99 O 0.66666666666667 0.83333333333333 0.03000151351736 15.999 > 91 100 O 0.00000000000000 0.00000000000000 0.21999848648264 15.999 > 100 101 O 0.33333333333333 0.00000000000000 0.21999848648264 15.999 > 100 102 O 0.66666666666667 0.00000000000000 0.21999848648264 15.999 > 100 103 O 0.00000000000000 0.33333333333333 0.21999848648264 15.999 > 100 104 O 0.33333333333333 0.33333333333333 0.21999848648264 15.999 > 100 105 O 0.66666666666667 0.33333333333333 0.21999848648264 15.999 > 100 106 O 0.00000000000000 0.66666666666667 0.21999848648264 15.999 > 100 107 O 0.33333333333333 0.66666666666667 0.21999848648264 15.999 > 100 108 O 0.66666666666667 0.66666666666667 0.21999848648264 15.999 > 100 109 O 0.00000000000000 0.00000000000000 0.78000151351736 15.999 > 73 110 O 0.33333333333333 0.00000000000000 0.78000151351736 15.999 > 73 111 O 0.66666666666667 0.00000000000000 0.78000151351736 15.999 > 73 112 O 0.00000000000000 0.33333333333333 0.78000151351736 15.999 > 73 113 O 0.33333333333333 0.33333333333333 0.78000151351736 15.999 > 73 114 O 0.66666666666667 0.33333333333333 0.78000151351736 15.999 > 73 115 O 0.00000000000000 0.66666666666667 0.78000151351736 15.999 > 73 116 O 0.33333333333333 0.66666666666667 0.78000151351736 15.999 > 73 117 O 0.66666666666667 0.66666666666667 0.78000151351736 15.999 > 73 118 O 0.16666666666667 0.00000000000000 0.96999848648264 15.999 > 82 119 O 0.50000000000000 0.00000000000000 0.96999848648264 15.999 > 82 120 O 0.83333333333333 0.00000000000000 0.96999848648264 15.999 > 82 121 O 0.16666666666667 0.33333333333333 0.96999848648264 15.999 > 82 122 O 0.50000000000000 0.33333333333333 0.96999848648264 15.999 > 82 123 O 0.83333333333333 0.33333333333333 0.96999848648264 15.999 > 82 124 O 0.16666666666667 0.66666666666667 0.96999848648264 15.999 > 82 125 O 0.50000000000000 0.66666666666667 0.96999848648264 15.999 > 82 126 O 0.83333333333333 0.66666666666667 0.96999848648264 15.999 > 82 127 O 0.16666666666667 0.00000000000000 0.53000151351736 15.999 > 91 128 O 0.50000000000000 0.00000000000000 0.53000151351736 15.999 > 91 129 O 0.83333333333333 0.00000000000000 0.53000151351736 15.999 > 91 130 O 0.16666666666667 0.33333333333333 0.53000151351736 15.999 > 91 131 O 0.50000000000000 0.33333333333333 0.53000151351736 15.999 > 91 132 O 0.83333333333333 0.33333333333333 0.53000151351736 15.999 > 91 133 O 0.16666666666667 0.66666666666667 0.53000151351736 15.999 > 91 134 O 0.50000000000000 0.66666666666667 0.53000151351736 15.999 > 91 135 O 0.83333333333333 0.66666666666667 0.53000151351736 15.999 > 91 136 O 0.16666666666667 0.16666666666667 0.71999848648264 15.999 > 100 137 O 0.50000000000000 0.16666666666667 0.71999848648264 15.999 > 100 138 O 0.83333333333333 0.16666666666667 0.71999848648264 15.999 > 100 139 O 0.16666666666667 0.50000000000000 0.71999848648264 15.999 > 100 140 O 0.50000000000000 0.50000000000000 0.71999848648264 15.999 > 100 141 O 0.83333333333333 0.50000000000000 0.71999848648264 15.999 > 100 142 O 0.16666666666667 0.83333333333333 0.71999848648264 15.999 > 100 143 O 0.50000000000000 0.83333333333333 0.71999848648264 15.999 > 100 144 O 0.83333333333333 0.83333333333333 0.71999848648264 15.999 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.9035393 0.0000000 0.0000000 0.0000000 3.9035393 0.0000000 0.0000000 0.0000000 3.9660012 -------------------------- Born effective charges -------------------------- 1 Na 1.0174205 0.0000000 0.0000000 0.0000000 1.0174205 0.0000000 0.0000000 0.0000000 1.0791380 2 Na 1.0174205 0.0000000 0.0000000 0.0000000 1.0174205 0.0000000 0.0000000 0.0000000 1.0791380 3 Sm 3.8900520 0.0000000 0.0000000 0.0000000 3.8900520 0.0000000 0.0000000 0.0000000 3.7588591 4 Sm 3.8900520 0.0000000 0.0000000 0.0000000 3.8900520 0.0000000 0.0000000 0.0000000 3.7588591 5 O -3.5135978 0.0000000 0.0000000 0.0000000 -1.3938748 0.0000000 0.0000000 0.0000000 -2.4189986 6 O -3.5135978 0.0000000 0.0000000 0.0000000 -1.3938748 0.0000000 0.0000000 0.0000000 -2.4189986 7 O -1.3938748 0.0000000 0.0000000 0.0000000 -3.5135978 0.0000000 0.0000000 0.0000000 -2.4189986 8 O -1.3938748 0.0000000 0.0000000 0.0000000 -3.5135978 0.0000000 0.0000000 0.0000000 -2.4189986 ---------------------------------------------------------------------------- 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 ... Generalized regular grid: [ 1 11 110 ] Grid generation matrix: [ 0 11 11 ] [ 11 0 11 ] [ 5 5 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.85, Number of G-points: 293, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/126) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.241 ( -0.000 -0.000 0.000) 0.000 3.020 ( 0.000 0.000 0.000) 0.000 3.425 ( -0.000 0.000 -0.000) 0.000 3.425 ( -0.000 -0.000 0.000) 0.000 5.880 ( 0.000 0.000 -0.000) 0.000 6.219 ( 0.000 -0.000 0.000) 0.000 6.219 ( 0.000 -0.000 -0.000) 0.000 6.556 ( 0.000 0.000 0.000) 0.000 6.556 ( 0.000 0.000 0.000) 0.000 8.518 ( 0.000 0.000 0.000) 0.000 8.802 ( 0.000 0.000 0.000) 0.000 8.802 ( -0.000 0.000 0.000) 0.000 9.016 ( -0.000 0.000 0.000) 0.000 9.016 ( 0.000 0.000 0.000) 0.000 10.412 ( 0.000 -0.000 0.000) 0.000 10.412 ( -0.000 0.000 0.000) 0.000 11.479 ( 0.000 -0.000 0.000) 0.000 11.479 ( 0.000 0.000 0.000) 0.000 11.575 ( 0.000 0.000 -0.000) 0.000 11.659 ( 0.000 0.000 -0.000) 0.000 12.172 ( -0.000 -0.000 -0.000) 0.000 ======================= Grid point 1 (2/126) ======================= q-point: ( 0.00 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( 17.877 17.877 0.000) 25.282 0.836 ( 21.444 21.444 0.000) 30.326 1.648 ( 40.658 40.658 0.000) 57.500 2.154 ( -3.578 -3.578 0.000) 5.060 3.070 ( 2.832 2.832 0.000) 4.005 3.567 ( 6.504 6.504 0.000) 9.198 3.684 ( 11.741 11.741 0.000) 16.604 5.786 ( -4.200 -4.200 0.000) 5.940 6.328 ( 5.262 5.262 0.000) 7.441 6.427 ( 9.830 9.830 0.000) 13.902 6.753 ( 9.438 9.438 0.000) 13.348 6.808 ( -2.223 -2.223 0.000) 3.144 8.510 ( -0.177 -0.177 0.000) 0.250 8.875 ( 3.392 3.392 0.000) 4.797 8.968 ( -2.647 -2.647 0.000) 3.743 9.101 ( 4.777 4.777 0.000) 6.756 10.270 ( 2.066 2.066 0.000) 2.921 10.373 ( -1.395 -1.395 0.000) 1.973 10.783 ( -20.528 -20.528 0.000) 29.030 11.503 ( -3.728 -3.728 0.000) 5.273 11.599 ( 5.881 5.881 0.000) 8.318 11.716 ( 2.972 2.972 0.000) 4.203 13.054 ( 30.073 30.073 0.000) 42.529 16.660 ( -3.331 -3.331 0.000) 4.711 ======================= Grid point 2 (3/126) ======================= q-point: ( 0.00 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.341 ( 10.813 10.813 0.000) 15.293 1.654 ( 19.714 19.714 0.000) 27.880 2.039 ( -1.183 -1.183 0.000) 1.674 3.092 ( 32.222 32.222 0.000) 45.569 3.264 ( 7.121 7.121 0.000) 10.071 3.869 ( 8.501 8.501 0.000) 12.022 4.171 ( 11.186 11.186 0.000) 15.820 5.591 ( -5.532 -5.532 0.000) 7.824 6.593 ( 7.944 7.944 0.000) 11.234 6.720 ( -1.347 -1.347 0.000) 1.905 6.892 ( 12.988 12.988 0.000) 18.368 7.220 ( 13.287 13.287 0.000) 18.790 8.517 ( 0.157 0.157 0.000) 0.222 8.807 ( -5.013 -5.013 0.000) 7.089 8.962 ( -1.360 -1.360 0.000) 1.923 9.427 ( 12.073 12.073 0.000) 17.073 10.133 ( -12.227 -12.227 0.000) 17.292 10.345 ( 1.298 1.298 0.000) 1.836 10.418 ( 5.641 5.641 0.000) 7.978 11.298 ( -6.147 -6.147 0.000) 8.693 11.880 ( 5.041 5.041 0.000) 7.129 11.899 ( 8.846 8.846 0.000) 12.510 14.254 ( 30.676 30.676 0.000) 43.382 16.569 ( -0.122 -0.122 0.000) 0.172 ======================= Grid point 3 (4/126) ======================= q-point: ( 0.00 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.653 ( 5.787 5.787 0.000) 8.183 1.950 ( 0.162 0.162 0.000) 0.230 2.469 ( 18.071 18.071 0.000) 25.556 3.586 ( 8.489 8.489 0.000) 12.006 4.051 ( 15.889 15.889 0.000) 22.470 4.209 ( 8.906 8.906 0.000) 12.595 4.454 ( 3.025 3.025 0.000) 4.278 5.377 ( -5.100 -5.100 0.000) 7.213 6.802 ( 6.747 6.747 0.000) 9.541 6.927 ( 9.103 9.103 0.000) 12.874 7.397 ( 12.532 12.532 0.000) 17.723 7.685 ( 9.285 9.285 0.000) 13.130 8.355 ( -8.884 -8.884 0.000) 12.565 8.671 ( -12.287 -12.287 0.000) 17.377 8.772 ( 4.129 4.129 0.000) 5.839 9.771 ( -2.727 -2.727 0.000) 3.856 10.065 ( 15.745 15.745 0.000) 22.267 10.341 ( -1.678 -1.678 0.000) 2.372 10.638 ( -2.574 -2.574 0.000) 3.641 11.277 ( 11.607 11.607 0.000) 16.415 12.052 ( 2.923 2.923 0.000) 4.133 12.236 ( 7.894 7.894 0.000) 11.164 15.393 ( 27.175 27.175 0.000) 38.431 16.698 ( 6.504 6.504 0.000) 9.199 ======================= Grid point 4 (5/126) ======================= q-point: ( 0.00 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.825 ( 3.262 3.262 0.000) 4.613 1.959 ( 0.208 0.208 0.000) 0.294 3.107 ( 14.227 14.227 0.000) 20.121 3.839 ( 3.485 3.485 0.000) 4.929 4.356 ( 1.666 1.666 0.000) 2.357 4.448 ( -2.287 -2.287 0.000) 3.234 4.568 ( 9.536 9.536 0.000) 13.486 5.228 ( -2.266 -2.266 0.000) 3.205 7.235 ( 13.812 13.812 0.000) 19.533 7.274 ( 7.302 7.302 0.000) 10.327 7.774 ( -7.568 -7.568 0.000) 10.703 7.816 ( 8.093 8.093 0.000) 11.446 7.994 ( -7.234 -7.234 0.000) 10.230 8.270 ( -3.837 -3.837 0.000) 5.426 9.020 ( 7.895 7.895 0.000) 11.165 9.719 ( 0.707 0.707 0.000) 0.999 10.216 ( -4.586 -4.586 0.000) 6.485 10.289 ( -11.874 -11.874 0.000) 16.792 10.746 ( 17.415 17.415 0.000) 24.629 11.937 ( 16.846 16.846 0.000) 23.823 12.060 ( -2.802 -2.802 0.000) 3.963 12.484 ( 4.610 4.610 0.000) 6.519 16.328 ( 20.329 20.329 0.000) 28.749 16.996 ( 7.258 7.258 0.000) 10.265 ======================= Grid point 5 (6/126) ======================= q-point: ( 0.00 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.918 ( 1.593 1.593 0.000) 2.253 1.956 ( -0.455 -0.455 0.000) 0.644 3.564 ( 9.230 9.230 0.000) 13.054 3.825 ( -3.937 -3.937 0.000) 5.568 4.342 ( -0.854 -0.854 0.000) 1.208 4.355 ( -1.721 -1.721 0.000) 2.434 4.931 ( 8.391 8.391 0.000) 11.867 5.155 ( -2.859 -2.859 0.000) 4.044 7.334 ( -2.283 -2.283 0.000) 3.229 7.396 ( -6.999 -6.999 0.000) 9.898 7.734 ( 10.319 10.319 0.000) 14.593 7.964 ( -1.028 -1.028 0.000) 1.453 8.000 ( 6.026 6.026 0.000) 8.522 8.201 ( -2.951 -2.951 0.000) 4.173 9.370 ( 10.123 10.123 0.000) 14.316 9.809 ( -12.207 -12.207 0.000) 17.263 9.815 ( 3.987 3.987 0.000) 5.638 10.009 ( -5.601 -5.601 0.000) 7.920 11.370 ( 14.206 14.206 0.000) 20.091 11.828 ( -9.041 -9.041 0.000) 12.786 12.428 ( 7.950 7.950 0.000) 11.243 12.577 ( -0.219 -0.219 0.000) 0.310 16.942 ( 10.787 10.787 0.000) 15.255 17.154 ( -0.175 -0.175 0.000) 0.247 ======================= Grid point 11 (7/126) ======================= q-point: (-0.19 -0.01 0.01) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.133 ( 0.000 -23.876 4.863) 24.367 1.363 ( 0.000 -27.033 -11.307) 29.303 2.119 ( -0.000 -24.079 -20.391) 31.553 2.475 ( -0.000 3.713 -21.837) 22.150 3.272 ( 0.000 -18.719 -3.629) 19.068 3.608 ( 0.000 -8.937 3.244) 9.508 3.912 ( 0.000 -21.021 3.245) 21.270 5.688 ( 0.000 4.392 4.370) 6.195 6.235 ( 0.000 -5.599 11.263) 12.578 6.589 ( 0.000 -18.422 4.496) 18.963 6.679 ( -0.000 -0.484 -10.174) 10.185 7.098 ( 0.000 -12.193 1.688) 12.309 8.574 ( -0.000 3.657 -5.980) 7.009 8.901 ( 0.000 -4.279 -1.749) 4.623 8.922 ( -0.000 4.800 -0.367) 4.813 9.183 ( 0.000 -7.780 -0.668) 7.809 10.183 ( -0.000 6.499 -5.411) 8.457 10.279 ( 0.000 3.443 5.704) 6.662 10.401 ( 0.000 13.475 22.048) 25.840 11.462 ( -0.000 2.645 -3.103) 4.077 11.541 ( -0.000 5.620 -7.911) 9.704 11.689 ( 0.000 -5.187 7.522) 9.137 13.704 ( 0.000 -44.066 -8.296) 44.840 16.416 ( 0.000 -9.590 24.322) 26.144 ======================= Grid point 12 (8/126) ======================= q-point: (-0.19 -0.01 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( 16.967 -16.967 -5.541) 24.626 0.962 ( 14.915 -14.915 -17.305) 27.283 1.808 ( 32.377 -32.377 -19.516) 49.773 2.604 ( -11.233 11.233 -29.302) 33.331 3.088 ( 2.469 -2.469 -1.660) 3.866 3.549 ( 6.520 -6.520 2.006) 9.437 3.651 ( 11.429 -11.429 3.431) 16.523 5.736 ( -3.284 3.284 5.516) 7.211 6.260 ( 5.685 -5.685 8.276) 11.538 6.316 ( 10.137 -10.137 9.740) 17.331 6.782 ( 0.701 -0.701 -1.176) 1.538 6.849 ( 8.577 -8.577 -7.998) 14.529 8.625 ( -3.046 3.046 -9.545) 10.472 8.893 ( 3.555 -3.555 -1.805) 5.341 8.973 ( -2.571 2.571 -0.532) 3.675 9.109 ( 4.585 -4.585 -0.869) 6.541 10.294 ( -2.928 2.928 10.011) 10.834 10.297 ( 1.264 -1.264 -1.245) 2.179 10.586 ( -16.005 16.005 15.072) 27.193 11.559 ( 5.121 -5.121 2.507) 7.664 11.594 ( -1.532 1.532 -6.948) 7.278 11.626 ( 2.802 -2.802 9.886) 10.651 13.196 ( 25.673 -25.673 -14.012) 38.917 16.214 ( 12.617 -12.617 34.138) 38.519 ======================= Grid point 14 (9/126) ======================= q-point: (-0.19 -0.01 0.28) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.647 ( 18.439 4.784 5.988) 19.969 1.834 ( 20.987 1.066 -3.075) 21.238 2.227 ( 1.626 -2.880 -19.984) 20.256 2.861 ( 7.418 22.120 -11.053) 25.816 3.797 ( 29.503 1.646 -3.056) 29.706 3.857 ( 8.381 7.076 2.275) 11.202 4.318 ( 18.084 -0.730 4.996) 18.776 5.587 ( -2.886 -2.986 -0.211) 4.158 6.418 ( 2.546 8.630 8.919) 12.669 6.756 ( 3.073 4.653 -8.025) 9.772 6.981 ( 17.939 3.009 4.088) 18.643 7.363 ( 11.339 4.953 -0.991) 12.413 8.548 ( -0.480 1.846 0.755) 2.052 8.757 ( -7.547 -5.010 -0.871) 9.101 9.042 ( 4.324 -0.261 -2.781) 5.148 9.456 ( 11.349 9.283 0.262) 14.664 9.957 ( -12.742 -3.998 14.157) 19.462 10.152 ( -3.277 4.722 0.496) 5.769 10.337 ( -1.294 4.600 -1.140) 4.912 11.346 ( -8.904 -2.917 -10.590) 14.140 11.625 ( -1.636 17.135 -0.186) 17.214 11.832 ( 6.321 2.768 8.672) 11.083 14.655 ( 40.266 9.830 -4.996) 41.748 16.511 ( 4.149 -0.813 10.875) 11.668 ======================= Grid point 15 (10/126) ======================= q-point: (-0.19 -0.01 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.888 ( 6.579 -2.348 -7.601) 10.323 2.141 ( 6.205 -0.221 -1.752) 6.451 2.464 ( 16.227 10.290 -4.860) 19.820 3.377 ( 3.870 18.309 -2.363) 18.863 4.148 ( 3.317 10.085 1.685) 10.749 4.269 ( 11.738 1.593 1.180) 11.904 4.546 ( 11.662 -4.521 1.667) 12.618 5.449 ( -2.553 -5.825 -3.822) 7.420 6.689 ( 5.104 14.170 1.868) 15.176 7.006 ( 8.864 7.694 -4.261) 12.487 7.398 ( 13.671 7.677 3.336) 16.030 7.678 ( 5.455 8.428 -1.108) 10.101 8.447 ( -8.020 -10.121 -1.249) 12.973 8.588 ( -3.531 1.162 7.203) 8.106 8.848 ( -2.610 -14.313 -5.665) 15.613 9.624 ( -4.741 -5.182 15.381) 16.908 10.011 ( 10.490 15.303 4.458) 19.082 10.317 ( 1.259 3.346 -9.373) 10.032 10.607 ( 1.984 25.362 -1.724) 25.498 11.129 ( -7.371 3.331 -10.365) 13.148 11.947 ( 1.100 10.103 6.208) 11.908 12.024 ( 1.659 11.479 3.158) 12.021 15.578 ( 28.442 14.941 -3.168) 32.284 16.629 ( 3.511 5.609 4.606) 8.063 ======================= Grid point 16 (11/126) ======================= q-point: (-0.19 -0.01 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.920 ( -0.842 1.196 -6.210) 6.379 2.225 ( 6.689 -3.555 -15.076) 16.872 2.981 ( 11.360 12.662 9.377) 19.424 3.664 ( -0.764 6.768 7.709) 10.286 4.277 ( -5.356 6.372 -1.241) 8.416 4.409 ( -1.202 2.079 -3.129) 3.944 4.683 ( 9.517 1.345 -0.103) 9.612 5.289 ( -2.068 -4.723 -2.791) 5.863 7.149 ( 5.472 17.893 -2.163) 18.835 7.321 ( 7.535 5.324 -1.307) 9.318 7.735 ( 0.982 8.021 -1.446) 8.210 7.830 ( 0.936 0.321 -0.487) 1.103 8.151 ( 0.158 -8.685 -2.032) 8.921 8.224 ( -9.916 -9.603 1.662) 13.903 8.832 ( 1.321 5.594 5.463) 7.930 9.484 ( -2.449 -2.016 19.013) 19.276 10.148 ( -8.365 3.151 -13.224) 15.962 10.590 ( 0.050 -4.846 -3.735) 6.119 10.786 ( 13.819 9.059 -4.243) 17.059 11.621 ( 2.722 34.875 -1.131) 35.000 11.993 ( -2.052 -1.738 6.639) 7.163 12.307 ( -1.817 13.778 0.204) 13.899 16.309 ( 13.151 17.668 -1.592) 22.083 16.827 ( -2.071 11.567 1.893) 11.903 ======================= Grid point 17 (12/126) ======================= q-point: (-0.19 -0.01 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.922 ( -3.612 3.574 -5.614) 7.572 2.264 ( 5.354 -4.388 -18.705) 19.945 3.346 ( 3.033 9.013 16.005) 18.617 3.652 ( -2.261 -1.798 14.436) 14.723 4.277 ( -7.103 6.854 -9.122) 13.440 4.358 ( -5.952 2.859 -7.333) 9.868 4.930 ( 4.990 5.749 3.206) 8.260 5.197 ( 0.185 -3.588 -2.417) 4.330 7.298 ( -6.612 0.947 -0.641) 6.710 7.418 ( -2.747 1.259 -6.337) 7.021 7.843 ( -2.631 10.221 1.236) 10.626 7.893 ( 9.658 -2.236 -2.200) 10.154 8.055 ( -3.813 3.648 0.686) 5.321 8.122 ( 1.289 -4.109 -3.591) 5.607 8.967 ( -3.474 8.868 16.519) 19.068 9.414 ( -2.590 -0.294 14.212) 14.449 10.055 ( -4.026 1.402 -14.434) 15.051 10.386 ( -0.128 -7.719 -13.417) 15.480 11.330 ( 13.153 12.721 4.607) 18.869 11.770 ( -8.785 -7.035 4.074) 11.969 12.222 ( -0.907 19.528 0.939) 19.571 12.437 ( -6.463 7.108 -1.281) 9.692 16.749 ( -3.399 16.892 1.160) 17.270 16.942 ( -9.002 10.560 -1.409) 13.948 ======================= Grid point 22 (13/126) ======================= q-point: (-0.38 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.686 ( 0.000 -15.082 9.165) 17.648 2.401 ( 0.000 -14.892 -7.685) 16.759 2.438 ( -0.000 7.464 -9.457) 12.047 3.232 ( -0.000 -10.601 -23.591) 25.864 3.835 ( 0.000 -5.231 4.032) 6.604 4.114 ( 0.000 -8.975 12.571) 15.446 4.690 ( 0.000 -21.066 -1.158) 21.097 5.663 ( 0.000 -5.934 -0.555) 5.960 6.221 ( 0.000 -2.613 6.366) 6.882 6.861 ( -0.000 -0.348 -5.278) 5.289 7.192 ( 0.000 -15.535 6.658) 16.902 7.552 ( -0.000 -7.489 -4.766) 8.877 8.415 ( 0.000 2.511 3.323) 4.165 8.721 ( -0.000 4.022 0.967) 4.137 9.161 ( -0.000 -5.221 -3.359) 6.208 9.423 ( 0.000 16.674 10.020) 19.453 9.553 ( 0.000 -8.888 0.253) 8.892 10.003 ( 0.000 4.186 5.347) 6.791 10.454 ( -0.000 -5.539 -9.272) 10.800 11.363 ( -0.000 5.872 1.079) 5.970 11.384 ( -0.000 3.484 -2.237) 4.140 11.776 ( 0.000 -3.595 2.772) 4.539 15.405 ( 0.000 -30.671 -6.801) 31.416 16.407 ( 0.000 -5.329 9.382) 10.790 ======================= Grid point 23 (14/126) ======================= q-point: (-0.38 -0.02 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.470 ( 9.131 -15.132 7.811) 19.323 2.011 ( -2.783 -15.651 -13.486) 20.846 2.649 ( 2.900 1.923 -19.895) 20.197 3.082 ( 9.308 -8.265 -12.305) 17.504 3.795 ( 8.893 -8.214 3.361) 12.564 3.821 ( 3.506 -23.042 3.106) 23.514 4.234 ( -0.898 -20.914 1.977) 21.027 5.560 ( -1.163 -1.302 3.740) 4.127 6.253 ( 10.463 -5.671 8.411) 14.573 6.835 ( 1.664 -16.889 7.996) 18.760 6.919 ( 4.235 -5.179 -6.187) 9.112 7.414 ( 5.282 -10.523 -4.123) 12.475 8.539 ( 1.953 7.857 0.030) 8.096 8.780 ( -4.146 7.474 -1.302) 8.646 9.112 ( -0.126 -5.891 -4.540) 7.439 9.448 ( 8.159 -10.642 1.427) 13.485 9.639 ( -8.579 9.411 14.662) 19.420 10.148 ( 13.413 5.577 2.741) 14.782 10.417 ( 4.549 -2.964 -8.138) 9.784 11.440 ( 1.739 3.463 6.881) 7.897 11.615 ( 12.161 -1.166 3.099) 12.604 11.716 ( -1.009 -1.187 -3.850) 4.154 14.785 ( 8.994 -38.295 -8.515) 40.248 16.258 ( 1.931 -11.275 14.974) 18.844 ======================= Grid point 24 (15/126) ======================= q-point: (-0.38 -0.02 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.438 ( 12.336 -12.336 8.611) 19.455 1.788 ( 9.875 -9.875 -19.495) 23.981 2.649 ( -0.423 0.423 -26.403) 26.410 3.231 ( 4.667 -4.667 4.433) 7.950 3.514 ( 23.570 -23.570 -9.845) 34.756 3.842 ( 11.427 -11.427 -1.572) 16.236 3.967 ( 8.462 -8.462 8.189) 14.500 5.550 ( -0.514 0.514 4.999) 5.051 6.351 ( 8.373 -8.373 8.729) 14.710 6.594 ( 14.264 -14.264 11.538) 23.239 6.930 ( 2.297 -2.297 -8.552) 9.148 7.364 ( 10.320 -10.320 -3.973) 15.126 8.697 ( -3.051 3.051 -8.043) 9.127 8.827 ( -5.837 5.837 -1.295) 8.356 8.981 ( -4.005 4.005 -0.043) 5.664 9.382 ( 7.817 -7.817 7.109) 13.144 9.646 ( -4.856 4.856 8.444) 10.884 10.437 ( 3.681 -3.681 -3.218) 6.120 10.465 ( 8.991 -8.991 -2.178) 12.900 11.521 ( 6.000 -6.000 17.750) 19.674 11.637 ( -4.553 4.553 -9.787) 11.716 11.755 ( 8.118 -8.118 5.033) 12.536 14.457 ( 26.946 -26.946 -10.121) 39.428 16.137 ( 9.519 -9.519 17.277) 21.903 ======================= Grid point 27 (16/126) ======================= q-point: (-0.38 -0.02 0.47) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.988 ( 4.704 6.874 5.002) 9.716 2.206 ( 1.261 -6.902 -1.162) 7.112 2.795 ( 5.541 11.718 -7.763) 15.109 3.364 ( 4.732 -2.529 -10.377) 11.682 3.993 ( 1.078 8.396 -2.018) 8.702 4.199 ( -0.246 2.338 12.003) 12.231 4.900 ( 7.287 -7.954 -1.107) 10.844 5.658 ( 1.562 -9.381 -2.022) 9.723 6.409 ( 1.293 15.716 1.528) 15.843 7.008 ( 2.822 11.293 -2.200) 11.847 7.463 ( 7.599 4.083 1.866) 8.826 7.654 ( -0.106 3.345 -1.657) 3.734 8.376 ( -1.627 -2.747 -2.480) 4.043 8.570 ( -1.541 -10.153 6.934) 12.391 9.082 ( -6.815 -1.613 -0.731) 7.041 9.489 ( 4.160 -8.624 3.413) 10.165 9.678 ( -1.419 23.720 1.208) 23.793 10.042 ( -0.619 15.788 1.404) 15.863 10.526 ( 4.389 -1.607 -3.926) 6.104 11.223 ( -4.441 -2.253 -6.043) 7.830 11.561 ( -0.903 18.354 -0.183) 18.378 11.854 ( 1.803 1.908 5.644) 6.224 15.899 ( 13.512 5.425 -4.043) 15.111 16.476 ( -0.538 2.811 4.470) 5.308 ======================= Grid point 28 (17/126) ======================= q-point: ( 0.62 -0.02 -0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.946 ( -9.241 2.433 -9.350) 13.369 2.367 ( 6.972 5.124 14.235) 16.658 3.046 ( 2.399 5.954 -12.521) 14.071 3.333 ( -2.776 -1.574 10.642) 11.110 4.121 ( -4.643 7.974 -8.488) 12.538 4.261 ( -4.719 7.524 3.728) 9.632 4.787 ( -1.671 -4.802 2.392) 5.619 5.458 ( -0.071 -8.703 -2.738) 9.124 6.777 ( -4.696 21.629 -0.270) 22.134 7.273 ( -0.600 10.278 0.999) 10.344 7.515 ( -13.807 6.813 -3.903) 15.884 7.772 ( 1.364 6.314 0.788) 6.507 8.255 ( 0.324 -6.397 -1.898) 6.680 8.363 ( 5.710 -8.583 1.615) 10.434 9.013 ( 2.281 -12.316 -7.898) 14.807 9.186 ( -1.063 -6.453 12.843) 14.413 10.046 ( -6.962 12.238 -4.973) 14.932 10.614 ( 1.410 8.951 3.231) 9.620 10.669 ( 3.564 31.146 3.503) 31.544 11.183 ( 2.031 5.953 -9.100) 11.062 11.840 ( -0.982 1.780 4.908) 5.312 11.960 ( -2.633 16.495 -1.005) 16.734 16.112 ( -8.561 11.375 1.463) 14.312 16.523 ( -4.847 8.089 -1.693) 9.581 ======================= Grid point 29 (18/126) ======================= q-point: ( 0.62 -0.02 -0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.850 ( -9.080 6.421 -10.175) 15.073 2.522 ( -0.297 3.831 13.669) 14.199 3.138 ( -0.012 1.889 -14.701) 14.822 3.256 ( -3.519 1.253 21.108) 21.436 4.161 ( -7.894 9.555 -10.125) 16.004 4.241 ( -8.683 5.108 -4.004) 10.841 4.729 ( -4.582 4.263 8.029) 10.180 5.384 ( 3.433 -3.445 -3.783) 6.161 6.986 ( -12.113 16.206 -1.111) 20.263 7.304 ( -11.418 7.711 -5.713) 14.915 7.390 ( -11.887 9.345 5.059) 15.944 7.850 ( -4.789 6.450 -0.850) 8.078 8.295 ( 12.622 -4.851 -5.024) 14.425 8.399 ( 9.186 -6.930 1.115) 11.561 8.697 ( -2.715 -10.832 4.669) 12.103 9.210 ( 1.367 0.894 2.182) 2.726 10.072 ( -8.597 8.422 -7.095) 13.970 10.606 ( -0.467 -2.341 0.623) 2.467 11.203 ( 3.939 11.354 7.662) 14.253 11.563 ( -3.533 19.132 -5.246) 20.150 11.766 ( -5.176 3.144 4.340) 7.450 12.165 ( -7.383 11.785 -4.809) 14.715 16.082 ( -21.451 18.635 5.211) 28.889 16.585 ( -10.741 12.802 -6.608) 17.970 ======================= Grid point 33 (19/126) ======================= q-point: ( 0.43 -0.03 0.03) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.915 ( -0.000 6.210 -7.567) 9.789 2.324 ( 0.000 -2.376 3.804) 4.485 2.618 ( -0.000 7.032 3.189) 7.721 3.409 ( 0.000 7.361 20.038) 21.347 3.895 ( -0.000 0.798 -1.942) 2.099 4.180 ( -0.000 -1.105 -13.379) 13.425 4.993 ( -0.000 8.748 1.199) 8.829 5.767 ( 0.000 3.533 2.137) 4.130 6.240 ( -0.000 -0.715 -1.872) 2.004 6.877 ( 0.000 1.358 1.490) 2.016 7.422 ( -0.000 7.139 -1.939) 7.397 7.622 ( 0.000 -0.175 1.933) 1.941 8.406 ( 0.000 0.949 4.089) 4.197 8.690 ( -0.000 -0.043 -8.284) 8.284 9.119 ( 0.000 -12.129 -3.523) 12.630 9.246 ( -0.000 3.254 1.551) 3.604 9.687 ( -0.000 4.136 -0.628) 4.183 9.920 ( 0.000 -3.895 -1.618) 4.218 10.563 ( -0.000 5.676 3.002) 6.421 11.251 ( 0.000 -5.084 5.242) 7.302 11.338 ( 0.000 -0.974 0.741) 1.224 11.835 ( -0.000 1.942 -5.325) 5.668 15.847 ( -0.000 13.685 4.371) 14.366 16.451 ( -0.000 -0.671 -4.815) 4.862 ======================= Grid point 34 (20/126) ======================= q-point: (-0.57 -0.03 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.900 ( 2.540 -9.931 1.704) 10.392 2.331 ( -2.328 7.944 -9.675) 12.733 2.847 ( 12.898 -0.350 2.447) 13.133 3.422 ( -6.549 1.136 5.260) 8.476 3.970 ( 7.845 -3.515 7.109) 11.156 4.137 ( 4.194 -5.774 -9.028) 11.508 4.920 ( -7.469 -5.246 -0.913) 9.173 5.647 ( -9.769 -2.731 3.028) 10.586 6.387 ( 16.965 -3.776 0.791) 17.398 7.043 ( 11.457 0.710 -1.408) 11.565 7.409 ( 3.949 -12.592 3.687) 13.702 7.679 ( 3.035 2.550 -0.943) 4.075 8.360 ( -4.257 -1.640 2.780) 5.342 8.542 ( -8.716 0.967 -1.885) 8.970 9.072 ( -0.295 5.747 0.479) 5.774 9.498 ( -14.699 -4.584 -4.100) 15.933 9.660 ( 27.713 0.475 0.602) 27.723 10.004 ( 16.285 -2.597 2.523) 16.683 10.632 ( -1.247 5.168 -6.787) 8.621 11.165 ( -0.819 -1.273 11.390) 11.491 11.566 ( 17.830 1.178 -0.155) 17.870 11.857 ( 0.746 -1.174 -5.430) 5.605 15.950 ( 5.316 -8.784 -0.916) 10.308 16.420 ( 2.899 -4.950 1.024) 5.828 ======================= Grid point 35 (21/126) ======================= q-point: (-0.57 -0.03 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.745 ( 4.351 -10.935 5.394) 12.946 2.440 ( 3.573 -0.047 -16.673) 17.052 3.043 ( 8.755 -1.650 6.750) 11.177 3.278 ( -4.161 -3.151 -9.337) 10.697 3.986 ( 7.942 -9.064 12.303) 17.222 4.129 ( 6.737 -8.129 -0.777) 10.586 4.674 ( 0.768 -10.126 -6.662) 12.145 5.459 ( -4.472 -0.177 4.842) 6.593 6.620 ( 19.649 -10.448 1.671) 22.316 7.165 ( 7.747 -20.243 6.209) 22.547 7.224 ( 7.263 -4.087 -4.390) 9.419 7.727 ( 5.350 -5.564 -0.955) 7.777 8.342 ( -1.185 8.571 4.340) 9.680 8.530 ( -6.354 10.030 -1.980) 12.037 9.022 ( -19.260 -1.770 2.439) 19.495 9.204 ( -1.525 2.536 -2.990) 4.207 9.888 ( 10.687 -8.340 0.876) 13.585 10.590 ( 18.128 -2.344 -0.098) 18.280 10.725 ( 20.525 0.634 -6.782) 21.626 11.267 ( 7.618 5.333 9.555) 13.334 11.793 ( -2.209 -3.966 -4.969) 6.730 11.897 ( 15.394 -3.606 2.901) 16.074 15.769 ( 12.909 -24.905 -5.914) 28.668 16.373 ( 8.256 -10.998 7.403) 15.618 ======================= Grid point 36 (22/126) ======================= q-point: (-0.57 -0.03 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.678 ( 8.167 -8.167 6.370) 13.190 2.465 ( 5.052 -5.052 -18.544) 19.873 3.124 ( 1.526 -1.526 18.416) 18.542 3.189 ( 3.070 -3.070 -22.855) 23.264 3.977 ( 10.632 -10.632 11.011) 18.636 4.091 ( 6.313 -6.313 5.267) 10.365 4.589 ( 9.533 -9.533 -10.931) 17.356 5.433 ( -1.379 1.379 5.917) 6.231 6.721 ( 15.021 -15.021 1.073) 21.270 6.998 ( 15.771 -15.771 9.806) 24.365 7.246 ( 5.499 -5.499 -8.830) 11.767 7.728 ( 7.413 -7.413 1.765) 10.631 8.552 ( -7.299 7.299 2.834) 10.704 8.573 ( -11.349 11.349 4.246) 16.603 8.679 ( -4.429 4.429 -8.883) 10.870 9.224 ( -0.216 0.216 3.606) 3.619 9.909 ( 8.128 -8.128 -0.538) 11.508 10.597 ( 0.477 -0.477 -0.410) 0.789 11.110 ( 14.386 -14.386 -6.788) 21.447 11.507 ( 7.325 -7.325 10.695) 14.889 11.668 ( 0.170 -0.170 -7.917) 7.920 11.991 ( 9.809 -9.809 6.685) 15.399 15.625 ( 23.712 -23.712 -7.537) 34.371 16.338 ( 13.417 -13.417 9.973) 21.436 ======================= Grid point 40 (23/126) ======================= q-point: ( 0.43 -0.03 -0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.767 ( -14.619 7.736 -10.115) 19.387 2.206 ( -3.304 -7.965 9.761) 13.025 2.673 ( -5.025 10.507 13.796) 18.055 3.241 ( -7.672 2.579 13.047) 15.354 3.930 ( -5.314 8.593 -1.616) 10.231 4.124 ( -8.699 1.322 -11.384) 14.388 4.641 ( -18.672 -4.181 1.852) 19.224 5.605 ( -3.085 -5.099 0.278) 5.966 6.352 ( -4.251 12.353 -4.796) 13.917 6.945 ( -3.269 7.559 5.114) 9.694 7.221 ( -16.105 2.857 -6.030) 17.432 7.588 ( -6.811 3.857 3.590) 8.611 8.429 ( 3.669 1.343 -4.548) 5.996 8.637 ( 6.182 -7.186 0.179) 9.481 9.196 ( -0.010 -4.339 5.208) 6.779 9.465 ( 5.324 -3.184 -12.422) 13.885 9.632 ( -6.798 13.677 -1.278) 15.326 10.062 ( 2.712 14.773 -3.033) 15.323 10.468 ( -2.311 1.525 9.906) 10.286 11.331 ( 6.313 -1.326 1.477) 6.618 11.596 ( 2.253 16.643 0.535) 16.803 11.787 ( -4.622 1.272 -4.944) 6.887 15.465 ( -29.879 6.347 6.410) 31.211 16.426 ( -5.751 2.273 -8.730) 10.698 ======================= Grid point 41 (24/126) ======================= q-point: ( 0.43 -0.03 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.686 ( -13.203 11.846 -12.932) 21.952 2.000 ( -10.021 2.378 17.305) 20.138 2.677 ( -3.567 1.194 26.189) 26.457 3.293 ( -3.219 9.527 -4.567) 11.045 3.930 ( -15.926 8.367 -3.884) 18.404 4.028 ( -7.376 13.131 -0.629) 15.074 4.238 ( -18.629 2.275 1.981) 18.872 5.531 ( 1.410 -1.848 -1.463) 2.746 6.497 ( -7.606 13.239 -5.485) 16.224 6.934 ( -17.496 9.014 -8.560) 21.463 7.000 ( -6.398 4.135 6.886) 10.269 7.561 ( -9.171 9.204 2.053) 13.154 8.576 ( 7.796 0.824 1.293) 7.946 8.683 ( 8.841 -5.072 0.768) 10.222 8.945 ( -0.255 -14.837 1.728) 14.939 9.446 ( 3.825 -5.890 -15.779) 17.271 9.688 ( -10.667 11.801 1.156) 15.949 10.487 ( -1.630 2.872 5.899) 6.761 10.589 ( -3.806 25.741 3.608) 26.270 11.476 ( 8.015 1.235 4.298) 9.178 11.689 ( -7.046 0.532 -7.984) 10.661 11.890 ( -5.196 13.436 -5.167) 15.304 15.057 ( -32.807 18.902 7.235) 38.548 16.340 ( -10.520 6.789 -11.867) 17.251 ======================= Grid point 44 (25/126) ======================= q-point: ( 0.24 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.579 ( -0.000 21.140 -12.698) 24.660 1.864 ( -0.000 23.875 7.622) 25.063 2.260 ( 0.000 -0.374 18.187) 18.191 2.606 ( 0.000 9.830 16.699) 19.377 3.778 ( -0.000 7.949 -3.010) 8.500 3.789 ( -0.000 30.002 2.675) 30.121 4.329 ( -0.000 20.952 -4.553) 21.441 5.618 ( 0.000 -2.261 -0.755) 2.383 6.324 ( -0.000 2.799 -9.762) 10.155 6.702 ( 0.000 2.205 8.779) 9.052 6.956 ( -0.000 18.345 -2.524) 18.517 7.320 ( -0.000 10.263 -0.631) 10.282 8.525 ( 0.000 -1.750 -0.765) 1.910 8.817 ( 0.000 -5.207 0.187) 5.210 8.999 ( -0.000 5.572 1.956) 5.906 9.361 ( -0.000 10.116 0.225) 10.119 9.940 ( 0.000 -16.665 -3.247) 16.978 10.197 ( -0.000 -5.065 -4.591) 6.836 10.304 ( -0.000 0.948 -7.602) 7.661 11.393 ( 0.000 -8.783 11.214) 14.244 11.404 ( 0.000 -3.130 2.380) 3.932 11.804 ( -0.000 6.241 -8.274) 10.364 14.561 ( -0.000 42.231 5.385) 42.573 16.527 ( -0.000 3.186 -12.396) 12.799 ======================= Grid point 45 (26/126) ======================= q-point: ( 0.24 -0.04 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.952 ( -1.591 11.565 -5.164) 12.765 2.123 ( -1.596 8.059 -3.461) 8.914 2.358 ( 2.268 12.778 16.558) 21.038 2.994 ( 18.416 6.710 12.008) 22.986 3.974 ( 7.119 3.948 -2.214) 8.436 4.262 ( -0.409 15.234 -3.069) 15.546 4.650 ( -5.245 15.631 -2.685) 16.704 5.562 ( -5.180 0.507 3.442) 6.240 6.441 ( 10.320 0.290 -4.314) 11.189 6.851 ( 7.401 6.031 4.441) 10.529 7.298 ( 2.856 13.831 -2.097) 14.277 7.540 ( 5.129 6.698 1.330) 8.541 8.482 ( 2.759 -8.274 -0.694) 8.750 8.687 ( -8.609 2.552 -5.276) 10.415 9.101 ( -7.423 0.327 4.613) 8.746 9.642 ( 6.177 5.470 -2.971) 8.769 9.711 ( 14.756 -9.903 -7.506) 19.292 10.123 ( 7.970 -1.069 -4.602) 9.266 10.331 ( -0.721 2.677 4.638) 5.404 11.176 ( -3.580 -8.254 11.128) 14.310 11.586 ( 19.449 -1.941 0.166) 19.546 11.939 ( 2.454 4.229 -7.641) 9.071 15.363 ( 7.130 31.092 4.060) 32.157 16.569 ( 1.048 1.606 -5.930) 6.232 ======================= Grid point 46 (27/126) ======================= q-point: ( 0.24 -0.04 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.940 ( -3.347 -0.582 2.041) 3.963 2.287 ( -2.231 7.986 8.527) 11.894 2.749 ( 10.142 12.538 -2.385) 16.302 3.436 ( 15.751 1.908 2.071) 16.000 4.140 ( 7.740 -4.102 -0.918) 8.807 4.381 ( 0.148 0.465 -2.834) 2.875 4.737 ( -6.287 7.665 -0.135) 9.914 5.412 ( -7.991 -1.450 3.801) 8.967 6.785 ( 18.988 3.506 -0.293) 19.312 7.170 ( 9.735 7.270 2.734) 12.454 7.584 ( 6.864 3.259 0.407) 7.610 7.735 ( 6.688 1.268 0.389) 6.818 8.299 ( -4.253 -4.664 0.383) 6.324 8.475 ( -13.757 -8.556 -6.280) 17.375 8.847 ( -7.792 2.446 5.223) 9.694 9.541 ( -4.239 -3.989 -17.639) 18.575 10.034 ( 9.773 -4.308 7.064) 12.805 10.516 ( 5.536 15.086 -1.552) 16.145 10.626 ( 28.049 0.201 2.156) 28.132 11.008 ( 10.220 -4.957 10.195) 15.263 11.943 ( 14.940 -0.943 -3.292) 15.327 12.033 ( 5.716 -1.148 -3.485) 6.793 16.008 ( 12.654 14.658 2.419) 19.515 16.642 ( 6.875 -2.735 -2.795) 7.909 ======================= Grid point 47 (28/126) ======================= q-point: ( 0.24 -0.04 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.873 ( 1.040 -3.623 0.757) 3.844 2.349 ( -4.341 5.746 18.238) 19.609 3.148 ( 11.068 5.110 -13.470) 18.167 3.627 ( 5.022 -2.318 -9.490) 10.985 4.131 ( 7.587 -9.459 6.895) 13.949 4.318 ( 1.114 -7.381 5.145) 9.066 4.840 ( 2.868 5.813 -3.618) 7.423 5.269 ( -4.293 -0.042 3.203) 5.356 7.137 ( 15.450 -6.303 2.119) 16.821 7.380 ( 2.616 -3.316 2.269) 4.794 7.637 ( 10.518 -7.004 0.408) 12.643 7.911 ( 6.469 3.116 1.274) 7.293 8.062 ( -9.850 -2.946 0.135) 10.282 8.242 ( -7.494 7.314 0.276) 10.475 8.839 ( 2.699 -0.307 -5.779) 6.385 9.410 ( -0.070 -5.781 -13.906) 15.060 10.027 ( 1.984 -3.273 9.586) 10.322 10.548 ( -8.122 -2.632 8.549) 12.082 11.082 ( 12.471 14.498 -2.131) 19.242 11.615 ( 33.565 -3.416 0.486) 33.741 11.937 ( -0.896 -3.387 -5.089) 6.179 12.238 ( 13.234 -5.464 1.290) 14.376 16.409 ( 16.987 -3.455 -0.566) 17.344 16.705 ( 12.149 -9.945 0.793) 15.720 ======================= Grid point 48 (29/126) ======================= q-point: (-0.76 -0.04 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.847 ( 3.695 -3.695 0.429) 5.242 2.360 ( -4.543 4.543 20.419) 21.406 3.313 ( 5.815 -5.815 -17.644) 19.466 3.638 ( 0.129 -0.129 -15.046) 15.047 4.116 ( 9.311 -9.311 12.779) 18.349 4.231 ( 6.180 -6.180 7.869) 11.760 4.954 ( 2.018 -2.018 -7.742) 8.251 5.230 ( -2.558 2.558 5.868) 6.894 7.174 ( 6.803 -6.803 0.428) 9.631 7.313 ( 7.747 -7.747 8.579) 13.915 7.728 ( 9.302 -9.302 -7.511) 15.148 7.919 ( 4.417 -4.417 2.398) 6.691 8.115 ( -7.282 7.282 1.205) 10.369 8.188 ( -6.518 6.518 5.045) 10.508 8.887 ( 4.111 -4.111 -17.168) 18.125 9.333 ( 4.900 -4.900 -2.571) 7.392 10.026 ( 0.046 -0.046 4.032) 4.032 10.415 ( -3.245 3.245 12.988) 13.775 11.504 ( 1.282 -1.282 -7.857) 8.064 11.611 ( 2.071 -2.071 0.427) 2.960 12.109 ( 12.256 -12.256 -3.887) 17.763 12.269 ( 9.459 -9.459 4.623) 14.153 16.536 ( 16.576 -16.576 -4.721) 23.913 16.729 ( 12.805 -12.805 5.355) 18.884 ======================= Grid point 53 (30/126) ======================= q-point: ( 0.24 -0.04 -0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.264 ( -19.928 11.807 -1.278) 23.198 1.382 ( -24.154 4.404 9.432) 26.302 2.215 ( -3.324 1.070 18.561) 18.887 2.644 ( -15.349 23.171 18.560) 33.421 3.262 ( -19.007 -0.580 2.810) 19.223 3.693 ( -8.313 7.561 -2.372) 11.485 3.957 ( -18.268 4.987 -4.104) 19.376 5.659 ( 4.191 -2.679 -3.097) 5.859 6.343 ( -4.541 9.282 -9.876) 14.294 6.618 ( -17.646 4.201 -5.821) 19.051 6.746 ( 0.856 4.240 6.233) 7.587 7.110 ( -14.178 3.488 2.783) 14.863 8.574 ( 2.198 0.035 5.870) 6.268 8.892 ( 5.685 -2.930 0.628) 6.426 8.961 ( -3.731 3.277 1.953) 5.336 9.246 ( -9.348 6.390 0.368) 11.330 10.182 ( 9.120 -11.537 -18.716) 23.802 10.259 ( 7.463 6.487 3.183) 10.388 10.362 ( 2.667 1.123 -3.116) 4.253 11.504 ( 6.745 -1.518 8.757) 11.157 11.632 ( -1.370 11.414 -0.832) 11.526 11.712 ( -5.584 2.689 -9.230) 11.118 13.857 ( -39.761 15.743 7.583) 43.432 16.405 ( -7.120 -0.279 -20.126) 21.350 ======================= Grid point 55 (31/126) ======================= q-point: ( 0.05 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( -0.000 30.106 0.000) 30.106 0.642 ( -0.000 32.372 0.000) 32.372 1.121 ( -0.000 54.177 0.000) 54.177 2.196 ( 0.000 -3.892 -0.000) 3.892 3.049 ( -0.000 3.723 0.000) 3.723 3.487 ( -0.000 6.042 0.000) 6.042 3.576 ( -0.000 14.559 0.000) 14.559 5.832 ( 0.000 -4.472 -0.000) 4.472 6.270 ( -0.000 5.050 0.000) 5.050 6.332 ( -0.000 11.086 0.000) 11.086 6.549 ( 0.000 -0.788 -0.000) 0.788 6.942 ( -0.000 8.252 0.000) 8.252 8.512 ( 0.000 -0.413 -0.000) 0.413 8.823 ( -0.000 2.159 0.000) 2.159 8.992 ( 0.000 -2.510 -0.000) 2.510 9.057 ( -0.000 4.180 0.000) 4.180 10.204 ( 0.000 -2.189 -0.000) 2.189 10.393 ( 0.000 -1.993 -0.000) 1.993 11.079 ( 0.000 -25.790 -0.000) 25.790 11.467 ( 0.000 -1.292 -0.000) 1.292 11.534 ( 0.000 -4.244 -0.000) 4.244 11.687 ( -0.000 2.995 0.000) 2.995 12.738 ( -0.000 42.497 0.000) 42.497 16.724 ( 0.000 -1.464 -0.000) 1.464 ======================= Grid point 56 (32/126) ======================= q-point: ( 0.05 -0.05 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.220 ( 0.864 24.283 0.000) 24.298 1.311 ( 13.879 25.848 -0.000) 29.338 2.089 ( -3.029 -2.378 0.000) 3.851 2.392 ( 32.862 29.781 -0.000) 44.349 3.234 ( 0.059 17.378 0.000) 17.378 3.715 ( 6.900 8.488 -0.000) 10.939 3.997 ( 5.902 18.878 0.000) 19.779 5.686 ( -3.878 -5.685 0.000) 6.882 6.461 ( 5.455 8.102 -0.000) 9.767 6.647 ( 9.107 -5.713 -0.000) 10.750 6.688 ( 7.235 15.959 -0.000) 17.522 7.092 ( -1.306 15.653 0.000) 15.708 8.514 ( 0.205 0.974 0.000) 0.995 8.886 ( -3.058 -5.815 0.000) 6.570 8.942 ( 3.414 3.627 -0.000) 4.981 9.243 ( 6.589 9.600 -0.000) 11.644 10.219 ( 8.209 -6.551 -0.000) 10.503 10.359 ( 1.995 -0.824 -0.000) 2.159 10.431 ( -17.013 -14.300 0.000) 22.225 11.387 ( -2.939 -7.838 -0.000) 8.371 11.649 ( 15.801 0.044 -0.000) 15.801 11.801 ( 2.893 5.555 -0.000) 6.264 13.784 ( 16.504 41.985 0.000) 45.112 16.623 ( -4.751 -0.755 0.000) 4.811 ======================= Grid point 57 (33/126) ======================= q-point: ( 0.05 -0.05 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.590 ( -0.014 13.523 0.000) 13.523 1.954 ( 1.164 5.992 0.000) 6.104 2.142 ( 13.142 16.092 -0.000) 20.776 3.267 ( 24.800 3.308 -0.000) 25.020 3.815 ( 6.275 30.327 0.000) 30.970 4.038 ( 8.745 8.402 -0.000) 12.127 4.392 ( 2.531 10.689 0.000) 10.984 5.483 ( -5.547 -5.179 0.000) 7.589 6.686 ( 5.978 -0.851 -0.000) 6.038 6.766 ( 7.579 9.706 -0.000) 12.314 7.165 ( 10.452 14.414 -0.000) 17.805 7.488 ( 9.522 12.356 -0.000) 15.599 8.521 ( -6.928 -0.416 0.000) 6.941 8.701 ( 2.217 -4.892 -0.000) 5.371 8.899 ( -10.202 -5.000 0.000) 11.361 9.684 ( 12.395 12.197 -0.000) 17.390 9.990 ( -9.151 -0.900 0.000) 9.195 10.285 ( 8.013 -6.710 -0.000) 10.451 10.524 ( 13.594 4.321 -0.000) 14.264 11.159 ( -0.695 -7.597 -0.000) 7.629 11.984 ( 3.731 5.129 -0.000) 6.342 11.998 ( 16.489 2.009 -0.000) 16.611 14.912 ( 20.901 34.952 -0.000) 40.724 16.609 ( 1.920 3.513 -0.000) 4.003 ======================= Grid point 58 (34/126) ======================= q-point: ( 0.05 -0.05 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.786 ( 0.209 7.222 0.000) 7.225 1.968 ( -1.403 1.471 0.000) 2.033 2.811 ( 15.915 16.587 -0.000) 22.987 3.689 ( 12.749 3.180 -0.000) 13.140 4.300 ( 3.040 7.859 0.000) 8.427 4.358 ( 9.412 3.587 -0.000) 10.073 4.511 ( -1.984 4.996 0.000) 5.375 5.295 ( -4.637 -3.053 0.000) 5.552 6.963 ( 13.580 9.429 -0.000) 16.533 7.120 ( 8.027 10.427 -0.000) 13.159 7.623 ( 10.709 9.684 -0.000) 14.439 7.810 ( 4.414 3.069 -0.000) 5.376 8.196 ( -12.341 -6.956 0.000) 14.167 8.440 ( -14.085 -11.169 0.000) 17.976 8.847 ( 9.285 3.283 -0.000) 9.848 9.744 ( -2.961 0.598 0.000) 3.021 10.203 ( 2.899 -12.317 -0.000) 12.653 10.415 ( 16.012 18.954 -0.000) 24.812 10.559 ( -11.717 -3.623 0.000) 12.265 11.492 ( 28.325 8.959 -0.000) 29.708 12.086 ( 0.091 0.309 0.000) 0.322 12.321 ( 12.395 1.385 -0.000) 12.472 15.912 ( 21.149 24.488 -0.000) 32.357 16.820 ( 9.423 4.785 -0.000) 10.568 ======================= Grid point 59 (35/126) ======================= q-point: ( 0.05 -0.05 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.896 ( 0.376 3.633 0.000) 3.652 1.968 ( -0.889 0.549 0.000) 1.045 3.359 ( 11.826 11.574 -0.000) 16.547 3.852 ( 1.974 -1.779 -0.000) 2.657 4.340 ( 0.538 -3.445 -0.000) 3.487 4.360 ( 1.247 -6.460 -0.000) 6.579 4.772 ( 7.218 10.729 -0.000) 12.931 5.199 ( -2.099 -1.097 0.000) 2.369 7.374 ( -0.285 2.042 0.000) 2.061 7.414 ( 11.361 -0.463 -0.000) 11.371 7.673 ( -9.458 3.883 0.000) 10.224 7.854 ( 7.009 -1.310 -0.000) 7.130 8.002 ( -2.943 5.129 0.000) 5.913 8.204 ( 1.854 -4.646 -0.000) 5.002 9.136 ( 13.105 3.864 -0.000) 13.663 9.779 ( 0.161 5.549 0.000) 5.551 9.917 ( -1.011 -18.383 -0.000) 18.411 10.228 ( -14.463 -1.647 0.000) 14.557 11.079 ( 15.415 16.479 -0.000) 22.565 11.971 ( -5.239 -6.288 0.000) 8.185 12.164 ( 19.576 7.004 -0.000) 20.791 12.512 ( 6.835 -1.529 -0.000) 7.004 16.653 ( 17.802 11.855 -0.000) 21.388 17.058 ( 9.179 -1.557 -0.000) 9.310 ======================= Grid point 60 (36/126) ======================= q-point: ( 0.05 -0.05 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.949 ( -0.835 0.573 0.000) 1.013 1.949 ( -0.573 0.835 0.000) 1.013 3.716 ( -5.037 -5.898 0.000) 7.756 3.716 ( 5.898 5.037 -0.000) 7.756 4.298 ( 3.700 -3.711 -0.000) 5.240 4.298 ( 3.711 -3.700 -0.000) 5.240 5.077 ( -5.650 -4.676 0.000) 7.334 5.077 ( 4.676 5.650 0.000) 7.334 7.317 ( 0.048 -0.341 0.000) 0.344 7.317 ( 0.341 -0.048 0.000) 0.344 7.908 ( -6.319 -3.505 0.000) 7.226 7.908 ( 3.505 6.319 0.000) 7.226 8.091 ( -1.856 -7.186 -0.000) 7.422 8.091 ( 7.186 1.856 -0.000) 7.422 9.508 ( -0.122 -13.031 0.000) 13.032 9.508 ( 13.031 0.122 0.000) 13.032 9.954 ( -7.104 1.599 0.000) 7.282 9.954 ( -1.599 7.104 0.000) 7.282 11.625 ( -11.622 -11.632 0.000) 16.443 11.625 ( 11.632 11.622 -0.000) 16.443 12.498 ( 0.572 -8.081 -0.000) 8.101 12.498 ( 8.081 -0.572 -0.000) 8.101 17.044 ( 0.914 -10.564 -0.000) 10.604 17.044 ( 10.564 -0.914 -0.000) 10.604 ======================= Grid point 67 (37/126) ======================= q-point: (-0.15 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( -0.000 -17.818 -12.027) 21.497 0.845 ( -0.000 -24.534 -18.664) 30.826 1.397 ( -0.000 -43.297 -26.496) 50.761 2.790 ( -0.000 29.454 -28.748) 41.158 3.078 ( -0.000 -3.593 -3.224) 4.827 3.455 ( 0.000 -6.061 3.336) 6.918 3.556 ( 0.000 -14.224 2.321) 14.413 5.773 ( 0.000 3.902 6.451) 7.539 6.134 ( 0.000 -4.166 10.889) 11.659 6.270 ( 0.000 -13.767 8.257) 16.054 6.675 ( -0.000 -0.084 -9.806) 9.806 6.856 ( 0.000 -12.542 0.716) 12.563 8.676 ( -0.000 7.362 -10.485) 12.811 8.836 ( -0.000 -2.321 -1.371) 2.695 8.995 ( -0.000 2.690 -0.474) 2.731 9.067 ( 0.000 -4.013 -1.102) 4.161 10.264 ( -0.000 4.008 -1.733) 4.366 10.330 ( 0.000 1.755 6.374) 6.611 10.780 ( 0.000 23.203 24.027) 33.402 11.503 ( -0.000 1.463 -3.563) 3.852 11.578 ( 0.000 -2.261 3.098) 3.835 11.612 ( 0.000 -3.218 3.526) 4.774 12.933 ( -0.000 -31.991 -18.607) 37.009 16.030 ( 0.000 -35.466 41.527) 54.610 ======================= Grid point 70 (38/126) ======================= q-point: (-0.15 -0.05 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.697 ( 11.827 2.382 -10.711) 16.133 1.989 ( 13.896 10.430 13.546) 22.031 2.195 ( 6.919 2.071 -22.449) 23.583 3.304 ( 3.161 19.635 -2.259) 20.016 3.884 ( 27.551 8.646 -6.250) 29.545 4.027 ( 8.229 9.740 0.994) 12.789 4.321 ( 11.078 1.308 6.535) 12.928 5.513 ( -3.912 -4.254 -2.371) 6.246 6.605 ( 3.926 9.425 5.768) 11.726 6.855 ( 5.931 5.334 -6.621) 10.367 7.098 ( 16.378 9.387 6.590) 19.994 7.516 ( 10.957 10.013 -2.456) 15.045 8.539 ( -2.056 -4.872 -1.848) 5.602 8.690 ( -6.775 0.150 0.901) 6.836 8.913 ( -3.430 -11.256 -1.400) 11.851 9.677 ( 8.514 9.721 0.914) 12.955 9.786 ( 0.007 -5.151 16.962) 17.727 10.361 ( -2.584 5.263 -6.298) 8.605 10.545 ( 4.464 18.624 -1.755) 19.232 11.285 ( -8.185 -2.241 -11.242) 14.086 11.884 ( 5.042 4.809 8.938) 11.334 11.978 ( 3.565 14.674 3.403) 15.480 14.950 ( 34.426 20.320 -3.987) 40.174 16.531 ( 5.753 3.523 7.861) 10.359 ======================= Grid point 71 (39/126) ======================= q-point: (-0.15 -0.05 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.891 ( 4.159 2.419 -11.246) 12.232 2.114 ( 3.878 -1.671 -10.507) 11.324 2.721 ( 15.144 14.535 5.399) 21.674 3.645 ( 2.689 8.723 5.642) 10.731 4.329 ( 2.611 5.493 -0.617) 6.113 4.345 ( 5.239 8.068 1.005) 9.672 4.496 ( 9.485 -0.061 -0.972) 9.535 5.347 ( -3.751 -4.571 -4.286) 7.303 6.976 ( 10.522 15.132 -1.173) 18.468 7.144 ( 9.538 6.737 -2.676) 11.981 7.585 ( 11.678 10.615 3.864) 16.247 7.826 ( 2.552 5.228 -1.408) 5.986 8.229 ( -7.195 -11.056 -3.449) 13.634 8.434 ( -11.474 -13.595 0.748) 17.805 8.789 ( 2.757 5.658 5.338) 8.253 9.532 ( -2.964 -3.687 16.512) 17.176 10.290 ( -1.324 8.736 -3.804) 9.620 10.392 ( 12.231 8.610 -0.138) 14.958 10.728 ( -3.712 -6.793 -14.789) 16.692 11.515 ( 7.994 27.194 -2.423) 28.448 12.006 ( 0.899 0.600 7.956) 8.029 12.306 ( 2.169 12.141 1.785) 12.462 15.933 ( 24.217 20.762 -2.261) 31.978 16.788 ( 5.563 10.010 3.330) 11.926 ======================= Grid point 72 (40/126) ======================= q-point: (-0.15 -0.05 0.51) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.976 ( -1.591 4.164 -10.289) 11.213 2.157 ( 5.239 -3.427 -15.484) 16.702 3.216 ( 9.514 11.019 12.346) 19.089 3.710 ( -2.730 -1.169 13.874) 14.188 4.385 ( -3.836 4.299 -5.062) 7.669 4.438 ( -1.803 0.782 -4.950) 5.326 4.779 ( 9.566 7.485 -0.768) 12.170 5.219 ( -2.040 -2.846 -1.719) 3.901 7.367 ( 2.221 -0.392 0.510) 2.312 7.457 ( -0.160 11.447 -3.823) 12.070 7.705 ( 5.346 -8.222 -3.145) 10.299 7.881 ( -1.764 6.952 -2.806) 7.702 8.024 ( 4.195 -2.545 -2.183) 5.370 8.187 ( -4.313 1.673 1.563) 4.883 8.992 ( 1.516 9.471 12.991) 16.148 9.442 ( -1.119 -2.854 19.828) 20.064 10.186 ( -8.359 1.218 -15.173) 17.366 10.414 ( -2.880 -10.296 -14.510) 18.023 11.041 ( 16.122 14.704 3.051) 22.033 11.912 ( -5.632 -5.315 5.942) 9.761 12.168 ( 6.559 19.833 -0.426) 20.894 12.508 ( -0.926 6.777 0.486) 6.858 16.663 ( 11.440 17.571 -1.013) 20.991 17.047 ( -0.912 9.474 1.213) 9.594 ======================= Grid point 73 (41/126) ======================= q-point: (-0.15 -0.05 -0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.000 ( -4.179 4.179 -10.058) 11.666 2.175 ( 4.770 -4.770 -16.855) 18.155 3.484 ( -3.345 3.345 16.822) 17.474 3.592 ( 2.196 -2.196 14.827) 15.148 4.384 ( -4.031 4.031 -8.408) 10.158 4.414 ( -2.428 2.428 -7.406) 8.164 5.029 ( -2.151 2.151 2.436) 3.897 5.122 ( 2.636 -2.636 -2.153) 4.305 7.303 ( -1.524 1.524 -0.630) 2.245 7.388 ( 2.436 -2.435 -4.818) 5.922 7.919 ( -0.668 0.668 -2.837) 2.990 7.968 ( -0.049 0.049 -3.398) 3.399 8.066 ( -2.093 2.093 0.039) 2.960 8.111 ( -1.216 1.216 -0.764) 1.882 9.139 ( -7.510 7.510 20.965) 23.501 9.375 ( 3.459 -3.459 17.922) 18.577 10.104 ( -4.069 4.069 -18.565) 19.436 10.270 ( 4.022 -4.022 -16.801) 17.738 11.542 ( -1.359 1.359 7.176) 7.429 11.609 ( 1.559 -1.559 2.436) 3.286 12.475 ( -5.550 5.550 1.120) 7.928 12.522 ( -2.993 2.993 -1.311) 4.431 17.014 ( -7.279 7.279 1.536) 10.408 17.075 ( -4.117 4.117 -1.656) 6.053 ======================= Grid point 79 (42/126) ======================= q-point: (-0.34 -0.06 0.06) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.374 ( 0.000 -16.063 5.931) 17.123 2.054 ( -0.000 -20.292 -11.887) 23.517 2.591 ( -0.000 8.363 -13.130) 15.567 2.998 ( -0.000 -13.794 -24.911) 28.475 3.698 ( 0.000 -8.537 5.315) 10.057 3.794 ( 0.000 -23.507 4.294) 23.896 4.247 ( 0.000 -22.593 2.597) 22.742 5.573 ( 0.000 -2.871 4.607) 5.429 6.142 ( 0.000 -5.323 9.350) 10.759 6.836 ( 0.000 -20.426 9.915) 22.705 6.860 ( -0.000 0.077 -7.823) 7.823 7.363 ( 0.000 -11.118 -5.090) 12.228 8.518 ( -0.000 8.117 -0.212) 8.120 8.826 ( -0.000 5.895 -0.528) 5.919 9.052 ( -0.000 -5.689 -3.684) 6.778 9.368 ( 0.000 -9.454 -0.562) 9.471 9.729 ( 0.000 14.272 14.575) 20.399 10.077 ( 0.000 3.397 7.848) 8.551 10.352 ( -0.000 -4.557 -9.869) 10.871 11.435 ( 0.000 0.258 12.493) 12.495 11.461 ( -0.000 4.084 -3.444) 5.343 11.731 ( -0.000 -0.201 -5.621) 5.624 14.699 ( 0.000 -40.215 -8.913) 41.191 16.243 ( 0.000 -11.565 16.386) 20.056 ======================= Grid point 80 (43/126) ======================= q-point: (-0.34 -0.06 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.213 ( 9.853 -10.298 -0.476) 14.260 1.662 ( 3.201 -18.703 -18.001) 26.155 2.671 ( -0.285 -5.033 -25.634) 26.125 2.930 ( 18.804 -5.600 -10.626) 22.313 3.320 ( -0.173 -22.286 -2.389) 22.414 3.629 ( 9.487 -8.188 3.963) 13.144 3.860 ( 3.203 -17.687 5.443) 18.781 5.554 ( 0.007 0.482 8.666) 8.680 6.144 ( 10.736 -5.144 10.645) 15.970 6.443 ( 2.593 -20.177 11.628) 23.432 6.889 ( 2.152 -0.416 -8.443) 8.723 7.196 ( 6.033 -11.284 -5.660) 13.991 8.709 ( 0.440 7.990 -7.806) 11.179 8.908 ( -2.418 5.484 -0.945) 6.067 9.010 ( 2.738 -4.272 -3.056) 5.924 9.255 ( 4.934 -8.406 -0.390) 9.755 9.805 ( -11.099 8.176 17.923) 22.612 10.262 ( 9.697 5.439 5.199) 12.273 10.358 ( 4.461 -2.686 -4.244) 6.717 11.420 ( 3.469 -4.301 18.425) 19.236 11.598 ( 6.135 -0.891 -0.575) 6.226 11.716 ( -2.190 0.198 -6.990) 7.328 14.054 ( 13.946 -34.369 -12.965) 39.292 15.992 ( 5.039 -15.872 21.875) 27.493 ======================= Grid point 84 (44/126) ======================= q-point: (-0.34 -0.06 0.52) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.089 ( -4.931 0.044 -12.173) 13.134 2.187 ( 11.040 7.714 13.020) 18.733 2.945 ( 7.337 3.478 -17.276) 19.089 3.373 ( -0.773 3.048 8.769) 9.316 4.164 ( 0.151 8.482 -3.365) 9.126 4.291 ( 2.101 6.987 6.507) 9.777 4.750 ( 5.286 -6.052 -1.450) 8.165 5.470 ( -1.174 -8.821 -1.545) 9.032 6.781 ( 4.075 21.001 0.168) 21.393 7.231 ( 4.893 9.911 -3.196) 11.506 7.574 ( 8.901 7.170 1.907) 11.587 7.750 ( -0.315 6.199 -1.208) 6.324 8.310 ( -6.522 -4.164 0.297) 7.743 8.355 ( -3.666 -10.680 4.430) 12.130 8.975 ( 1.149 -13.043 -8.497) 15.609 9.232 ( -3.623 -6.345 14.260) 16.023 10.105 ( 2.768 15.471 0.068) 15.717 10.521 ( 3.914 0.632 -3.226) 5.111 10.651 ( 0.317 37.340 -0.609) 37.346 11.202 ( -3.749 3.771 -7.336) 9.061 11.842 ( 0.736 3.800 5.248) 6.521 11.986 ( 0.122 16.235 1.670) 16.322 16.065 ( 12.849 11.672 -3.230) 17.657 16.577 ( -0.232 7.894 3.657) 8.703 ======================= Grid point 85 (45/126) ======================= q-point: ( 0.66 -0.06 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.013 ( -7.263 4.695 -12.169) 14.929 2.473 ( 5.148 4.428 8.617) 10.971 3.102 ( 3.949 1.706 -12.329) 13.058 3.337 ( -4.611 0.421 19.078) 19.632 4.287 ( -4.683 8.546 -6.954) 11.972 4.386 ( -5.323 4.887 -2.216) 7.558 4.765 ( 0.884 2.666 3.987) 4.877 5.322 ( 2.003 -5.279 -1.980) 5.983 7.178 ( -6.590 17.623 -1.737) 18.895 7.401 ( -0.715 3.603 0.895) 3.781 7.672 ( -12.526 8.899 -3.448) 15.748 7.909 ( -0.326 6.993 1.883) 7.250 8.098 ( 5.700 -9.662 -3.827) 11.853 8.240 ( 6.092 -3.947 0.876) 7.311 8.743 ( -1.464 -8.799 3.266) 9.499 9.183 ( 0.763 1.043 7.459) 7.570 10.237 ( -7.951 7.662 -11.402) 15.872 10.607 ( 0.896 -2.217 3.344) 4.111 11.060 ( 8.219 7.387 1.102) 11.105 11.641 ( -3.029 30.334 -2.388) 30.578 11.830 ( -1.810 0.318 4.768) 5.110 12.267 ( -3.188 13.333 -1.677) 13.811 16.388 ( -7.985 16.442 1.756) 18.363 16.733 ( -4.721 12.813 -2.151) 13.823 ======================= Grid point 86 (46/126) ======================= q-point: ( 0.66 -0.06 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.989 ( -7.474 7.474 -12.713) 16.533 2.561 ( 0.150 -0.150 5.696) 5.700 3.162 ( -0.736 0.736 -7.526) 7.597 3.283 ( -1.290 1.290 20.636) 20.717 4.338 ( -7.288 7.288 -9.286) 13.873 4.343 ( -6.205 6.205 -4.151) 9.708 4.814 ( -3.943 3.943 7.148) 9.065 5.312 ( 4.107 -4.107 -2.698) 6.404 7.199 ( -6.947 6.947 -1.887) 10.003 7.500 ( -8.053 8.053 -10.426) 15.440 7.572 ( -11.459 11.459 8.874) 18.476 7.937 ( -1.546 1.546 0.430) 2.228 8.159 ( 6.321 -6.321 -3.196) 9.494 8.272 ( 6.072 -6.072 -1.092) 8.656 8.633 ( -2.202 2.202 6.560) 7.262 9.210 ( 1.168 -1.168 5.951) 6.176 10.223 ( -7.221 7.221 -13.542) 16.961 10.562 ( 1.787 -1.787 -1.643) 3.014 11.298 ( 0.129 -0.129 14.013) 14.014 11.660 ( -0.697 0.697 -5.733) 5.817 12.040 ( -13.877 13.877 3.397) 19.917 12.355 ( -7.711 7.711 -4.371) 11.749 16.454 ( -18.125 18.125 4.003) 25.943 16.827 ( -10.836 10.836 -5.032) 16.130 ======================= Grid point 90 (47/126) ======================= q-point: (-0.53 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.869 ( 0.000 -9.052 -3.128) 9.578 2.400 ( -0.000 8.371 -3.945) 9.254 2.668 ( -0.000 -2.001 -1.884) 2.748 3.512 ( 0.000 3.074 13.239) 13.591 3.867 ( 0.000 -3.598 0.903) 3.710 4.100 ( -0.000 -6.760 -8.897) 11.174 5.008 ( 0.000 -7.173 -0.282) 7.178 5.767 ( 0.000 -3.886 2.052) 4.394 6.197 ( 0.000 -3.565 2.526) 4.369 6.913 ( -0.000 2.149 -2.110) 3.012 7.369 ( 0.000 -12.144 3.551) 12.653 7.651 ( -0.000 3.112 -1.087) 3.296 8.405 ( 0.000 -2.757 3.420) 4.393 8.647 ( -0.000 -1.967 -1.511) 2.480 9.081 ( -0.000 7.780 -1.471) 7.918 9.278 ( -0.000 -0.191 -1.723) 1.734 9.683 ( 0.000 -4.579 -0.304) 4.589 9.878 ( 0.000 -0.266 2.900) 2.912 10.663 ( -0.000 3.725 -6.907) 7.847 11.176 ( 0.000 -2.431 11.951) 12.195 11.353 ( -0.000 2.494 -0.813) 2.624 11.849 ( -0.000 -0.212 -5.841) 5.845 15.900 ( 0.000 -8.839 -0.637) 8.862 16.394 ( 0.000 -4.969 0.722) 5.021 ======================= Grid point 91 (48/126) ======================= q-point: (-0.53 -0.07 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.676 ( 2.741 -12.172 -1.801) 12.606 2.425 ( -2.823 -0.210 -12.633) 12.946 2.813 ( 13.728 -1.235 -0.379) 13.788 3.405 ( -8.114 -2.994 -2.071) 8.893 3.854 ( 6.141 -8.406 11.898) 15.810 3.987 ( 6.659 -9.251 -4.945) 12.424 4.699 ( -2.503 -17.158 -3.938) 17.781 5.559 ( -5.430 -5.946 5.061) 9.510 6.271 ( 14.910 -7.640 3.725) 17.163 7.023 ( 6.141 -7.303 -1.626) 9.680 7.098 ( 5.132 -13.119 4.928) 14.924 7.657 ( 1.859 -5.505 -3.383) 6.724 8.359 ( -0.581 4.319 2.318) 4.936 8.641 ( -4.763 7.526 1.185) 8.986 9.232 ( -4.685 8.686 2.679) 10.226 9.364 ( -5.488 -7.924 -4.177) 10.505 9.626 ( 14.568 -4.448 -0.816) 15.253 9.992 ( 18.454 1.941 4.312) 19.050 10.673 ( 0.085 -1.480 -10.460) 10.565 11.174 ( 2.713 1.305 14.744) 15.049 11.590 ( 14.296 0.871 0.272) 14.325 11.832 ( -1.326 -0.714 -6.280) 6.458 15.585 ( 6.014 -27.146 -5.874) 28.418 16.267 ( 2.949 -11.259 7.569) 13.884 ======================= Grid point 92 (49/126) ======================= q-point: (-0.53 -0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.543 ( 5.563 -9.167 0.254) 10.726 2.357 ( 5.128 -7.947 -19.673) 21.829 3.029 ( 7.842 0.816 4.906) 9.286 3.194 ( -3.339 -5.557 -9.528) 11.524 3.776 ( 9.324 -12.312 12.004) 19.561 3.971 ( 7.035 -7.623 3.216) 10.861 4.393 ( 9.077 -18.244 -11.656) 23.475 5.440 ( 0.360 -1.855 8.184) 8.400 6.406 ( 16.746 -10.786 4.029) 20.322 6.752 ( 8.874 -21.267 9.388) 24.883 7.149 ( 4.936 -3.339 -7.845) 9.852 7.585 ( 6.527 -8.455 -0.306) 10.686 8.571 ( 1.337 14.375 1.463) 14.511 8.722 ( -5.285 9.251 -2.704) 10.992 8.969 ( -18.430 -3.021 -0.623) 18.686 9.235 ( -1.549 -0.339 6.316) 6.512 9.748 ( 8.804 -5.662 -5.679) 11.908 10.539 ( 14.157 -2.777 -0.132) 14.427 10.689 ( 18.249 -4.604 -4.822) 19.428 11.303 ( 10.028 -4.121 14.259) 17.912 11.728 ( -1.319 -0.923 -4.308) 4.599 11.813 ( 6.319 -5.060 1.875) 8.309 15.215 ( 17.427 -29.970 -9.357) 35.909 16.107 ( 9.454 -15.412 12.561) 22.016 ======================= Grid point 97 (50/126) ======================= q-point: ( 0.47 -0.07 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.946 ( -13.176 9.133 -13.704) 21.091 2.123 ( -2.095 -0.056 15.219) 15.363 2.790 ( -7.701 2.843 21.989) 23.471 3.354 ( -2.541 7.207 -5.760) 9.570 4.122 ( -4.238 9.985 -0.596) 10.864 4.181 ( -8.631 4.836 -7.997) 12.721 4.571 ( -13.522 -1.984 4.093) 14.266 5.499 ( 1.705 -5.230 0.620) 5.536 6.652 ( -8.042 17.365 -1.851) 19.226 7.106 ( -7.040 7.711 5.908) 11.997 7.306 ( -16.959 6.430 -6.307) 19.202 7.704 ( -5.124 7.578 1.420) 9.257 8.444 ( 5.557 -2.557 -5.574) 8.275 8.492 ( 10.367 -5.068 1.119) 11.593 8.960 ( -0.784 -17.666 6.153) 18.723 9.331 ( 6.325 -5.091 -13.684) 15.912 9.936 ( -12.615 14.860 -3.619) 19.825 10.500 ( 0.142 1.275 9.389) 9.477 10.635 ( -1.371 34.672 1.686) 34.740 11.316 ( 7.627 1.596 6.349) 10.052 11.801 ( -3.930 1.883 -6.855) 8.122 11.960 ( -2.340 17.060 -3.584) 17.589 15.660 ( -27.344 13.774 5.357) 31.082 16.514 ( -6.605 7.172 -7.252) 12.152 ======================= Grid point 98 (51/126) ======================= q-point: ( 0.47 -0.07 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.902 ( -10.283 10.283 -15.116) 20.975 2.094 ( -6.038 6.038 19.352) 21.152 2.730 ( -4.578 4.578 24.831) 25.661 3.418 ( -3.726 3.726 -11.508) 12.657 4.120 ( -10.403 10.403 -4.297) 15.327 4.207 ( -4.741 4.741 -7.579) 10.119 4.387 ( -11.931 11.931 10.633) 19.944 5.483 ( 3.174 -3.174 0.622) 4.532 6.747 ( -12.687 12.687 -1.653) 18.018 7.091 ( -5.827 5.827 7.415) 11.086 7.181 ( -15.075 15.075 -9.236) 23.234 7.738 ( -8.061 8.061 0.644) 11.418 8.496 ( 8.518 -8.518 6.972) 13.919 8.643 ( 12.005 -12.005 -2.589) 17.175 8.652 ( 0.893 -0.893 -4.304) 4.485 9.352 ( 4.257 -4.257 -10.982) 12.524 9.945 ( -14.236 14.236 -3.476) 20.430 10.517 ( -0.402 0.402 6.635) 6.659 10.967 ( -10.095 10.095 8.774) 16.758 11.495 ( -2.227 2.227 9.770) 10.265 11.744 ( -4.519 4.519 -13.230) 14.692 12.117 ( -9.423 9.423 -6.244) 14.716 15.501 ( -25.559 25.559 5.523) 36.565 16.514 ( -10.383 10.383 -8.573) 17.003 ======================= Grid point 101 (52/126) ======================= q-point: ( 0.28 -0.08 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.940 ( -0.000 15.574 -16.212) 22.481 2.243 ( 0.000 -1.144 10.028) 10.093 2.277 ( -0.000 18.166 5.042) 18.853 2.787 ( 0.000 9.212 22.103) 23.946 3.899 ( -0.000 4.149 -2.531) 4.860 4.269 ( -0.000 16.340 -3.689) 16.751 4.709 ( -0.000 17.651 -2.967) 17.899 5.619 ( 0.000 2.680 3.312) 4.260 6.332 ( -0.000 -1.845 -4.959) 5.292 6.768 ( 0.000 4.311 4.275) 6.071 7.272 ( -0.000 13.354 -1.743) 13.467 7.489 ( -0.000 7.042 1.493) 7.199 8.452 ( 0.000 -6.773 -0.472) 6.790 8.788 ( -0.000 3.575 -5.632) 6.671 9.112 ( -0.000 5.926 1.750) 6.179 9.557 ( -0.000 9.378 -0.166) 9.380 9.570 ( 0.000 -21.199 -3.712) 21.522 10.082 ( 0.000 -6.655 -2.977) 7.290 10.382 ( -0.000 6.795 -2.091) 7.109 11.221 ( 0.000 -8.476 11.449) 14.245 11.349 ( 0.000 -2.281 1.450) 2.703 11.913 ( -0.000 4.462 -7.677) 8.879 15.295 ( -0.000 31.905 4.432) 32.212 16.564 ( -0.000 0.673 -6.541) 6.576 ======================= Grid point 102 (53/126) ======================= q-point: ( 0.28 -0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.041 ( -6.185 -1.155 -3.452) 7.177 2.291 ( 1.294 9.662 -3.932) 10.512 2.615 ( 4.128 11.460 7.088) 14.093 3.118 ( 14.533 5.700 13.750) 20.803 3.996 ( 6.152 -1.806 -1.217) 6.526 4.398 ( -1.278 0.119 -7.940) 8.043 4.887 ( -7.666 7.675 0.094) 10.848 5.587 ( -9.128 1.007 4.528) 10.239 6.438 ( 15.388 -0.902 -1.345) 15.473 6.968 ( 9.722 5.597 1.745) 11.353 7.480 ( 3.749 3.080 -0.125) 4.853 7.626 ( 3.960 2.512 1.089) 4.814 8.322 ( 0.078 -5.112 2.229) 5.577 8.742 ( -12.628 -2.284 -9.713) 16.094 9.031 ( -8.345 -3.499 4.448) 10.083 9.578 ( 13.808 -0.889 -3.744) 14.334 9.723 ( 10.891 0.497 -4.311) 11.723 10.053 ( 15.451 -5.605 0.155) 16.437 10.493 ( -3.125 12.705 -0.142) 13.085 11.028 ( -3.324 -7.002 11.561) 13.919 11.561 ( 19.414 -0.489 -0.052) 19.420 11.987 ( 1.681 0.684 -6.385) 6.638 15.825 ( 6.119 15.448 3.222) 16.925 16.559 ( 2.068 -3.162 -3.670) 5.267 ======================= Grid point 103 (54/126) ======================= q-point: ( 0.28 -0.08 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.890 ( -2.739 -4.182 -4.173) 6.512 2.427 ( -3.311 6.209 12.867) 14.665 2.934 ( 10.208 5.792 -7.758) 14.069 3.451 ( 12.326 -0.017 1.387) 12.404 4.000 ( 5.768 -9.924 2.637) 11.778 4.310 ( -0.086 -7.026 -1.168) 7.123 4.839 ( -2.955 2.433 -2.964) 4.841 5.383 ( -7.699 -1.758 4.447) 9.063 6.772 ( 20.622 -5.470 0.157) 21.336 7.265 ( 9.411 1.769 1.444) 9.684 7.454 ( 7.626 -14.452 2.056) 16.469 7.777 ( 6.096 2.125 0.087) 6.456 8.264 ( -7.785 -4.096 -2.357) 9.107 8.374 ( -7.148 4.972 0.568) 8.726 8.909 ( -8.994 3.143 3.358) 10.102 9.450 ( -4.846 -5.712 -13.675) 15.593 9.956 ( 5.983 -2.858 3.990) 7.739 10.601 ( 20.513 -1.869 2.852) 20.795 10.774 ( 15.803 6.333 -4.695) 17.660 10.970 ( 13.379 4.127 10.171) 17.305 11.918 ( 15.465 -1.730 -0.752) 15.580 11.978 ( 1.727 -4.209 -3.883) 5.981 16.119 ( 12.330 -3.789 0.434) 12.906 16.514 ( 6.949 -10.251 -0.371) 12.390 ======================= Grid point 104 (55/126) ======================= q-point: (-0.72 -0.08 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.792 ( 1.624 -4.364 -5.175) 6.962 2.446 ( -4.337 4.280 20.031) 20.937 3.155 ( 9.756 -4.365 -15.778) 19.057 3.600 ( 4.441 -0.544 -12.923) 13.675 3.923 ( 9.860 -11.289 13.033) 19.863 4.148 ( 2.133 -9.438 6.155) 11.467 4.887 ( 4.093 -1.121 -8.627) 9.615 5.277 ( -2.341 0.503 7.101) 7.494 6.959 ( 16.105 -10.948 1.503) 19.531 7.170 ( 6.275 -16.259 5.804) 18.368 7.523 ( 11.004 -5.402 -6.639) 13.941 7.820 ( 5.205 -7.838 2.179) 9.658 8.212 ( -3.935 13.175 3.277) 14.135 8.395 ( -12.094 7.464 0.860) 14.238 8.835 ( -0.029 0.347 -8.381) 8.389 9.270 ( 0.697 -7.585 -1.791) 7.824 10.009 ( 2.352 0.301 -1.834) 2.997 10.505 ( -5.374 -1.629 10.385) 11.806 11.311 ( 13.285 7.300 -4.200) 15.730 11.501 ( 23.701 -7.113 1.070) 24.768 11.863 ( 2.869 -4.473 -4.496) 6.960 12.084 ( 10.429 -10.432 3.565) 15.176 16.184 ( 18.085 -18.154 -5.459) 26.200 16.461 ( 13.436 -14.861 6.257) 20.989 ======================= Grid point 110 (56/126) ======================= q-point: ( 0.28 -0.08 -0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.472 ( -10.428 10.428 13.093) 19.721 1.636 ( -18.900 18.900 -8.267) 27.978 2.175 ( 2.251 -2.251 19.765) 20.020 3.255 ( -29.195 29.195 14.428) 43.736 3.265 ( -6.548 6.548 -0.191) 9.262 3.858 ( -8.803 8.803 -1.235) 12.510 4.110 ( -10.156 10.156 -6.120) 15.613 5.593 ( 3.968 -3.968 -0.335) 5.622 6.509 ( -6.508 6.508 -7.413) 11.818 6.789 ( -1.432 1.432 6.088) 6.416 6.793 ( -13.561 13.561 -9.027) 21.196 7.278 ( -12.254 12.254 4.806) 17.984 8.567 ( 0.904 -0.904 5.189) 5.344 8.811 ( 5.306 -5.306 0.506) 7.521 8.970 ( 1.965 -1.965 0.764) 2.882 9.426 ( -11.920 11.920 -0.228) 16.858 9.938 ( 11.179 -11.179 -17.376) 23.492 10.375 ( -1.771 1.771 2.864) 3.805 10.431 ( -6.687 6.687 1.341) 9.551 11.428 ( 5.967 -5.967 11.283) 14.089 11.778 ( -5.189 5.189 -9.629) 12.107 11.859 ( -8.930 8.930 -4.865) 13.534 14.308 ( -29.629 29.629 5.595) 42.274 16.435 ( -3.537 3.537 -13.132) 14.052 ======================= Grid point 112 (57/126) ======================= q-point: ( 0.09 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.167 ( -0.000 28.920 0.000) 28.920 1.250 ( -0.000 29.728 0.000) 29.728 2.011 ( -0.000 33.874 0.000) 33.874 2.125 ( 0.000 -2.689 -0.000) 2.689 3.235 ( -0.000 17.990 0.000) 17.990 3.639 ( -0.000 8.873 0.000) 8.873 3.942 ( -0.000 21.780 0.000) 21.780 5.727 ( 0.000 -5.839 -0.000) 5.839 6.402 ( -0.000 8.034 0.000) 8.034 6.523 ( 0.000 -1.968 -0.000) 1.968 6.619 ( -0.000 17.342 0.000) 17.342 7.138 ( -0.000 10.949 0.000) 10.949 8.511 ( -0.000 0.605 0.000) 0.605 8.885 ( -0.000 4.124 0.000) 4.124 8.918 ( 0.000 -4.947 -0.000) 4.947 9.177 ( -0.000 7.993 0.000) 7.993 10.125 ( 0.000 -6.335 -0.000) 6.335 10.335 ( 0.000 -3.907 -0.000) 3.907 10.657 ( 0.000 -16.554 -0.000) 16.554 11.415 ( 0.000 -7.733 -0.000) 7.733 11.431 ( 0.000 -2.322 -0.000) 2.322 11.772 ( -0.000 5.511 0.000) 5.511 13.624 ( -0.000 46.778 0.000) 46.778 16.688 ( 0.000 -2.018 -0.000) 2.018 ======================= Grid point 113 (58/126) ======================= q-point: ( 0.09 -0.09 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.666 ( -7.458 20.774 0.000) 22.072 1.804 ( 9.541 23.871 0.000) 25.707 2.077 ( -2.078 1.395 0.000) 2.503 2.730 ( 26.761 8.770 -0.000) 28.162 3.760 ( 0.777 31.482 0.000) 31.491 3.879 ( 6.799 7.790 -0.000) 10.340 4.371 ( -0.136 18.501 0.000) 18.502 5.580 ( -3.962 -4.792 0.000) 6.218 6.553 ( 7.072 -4.072 -0.000) 8.160 6.631 ( 5.937 9.038 -0.000) 10.813 7.014 ( 4.870 16.690 0.000) 17.386 7.360 ( 3.190 11.477 0.000) 11.912 8.557 ( 1.685 2.913 -0.000) 3.365 8.749 ( -5.564 -7.232 0.000) 9.125 9.014 ( -0.374 3.497 0.000) 3.517 9.459 ( 9.342 11.888 -0.000) 15.119 10.036 ( 12.010 -12.025 -0.000) 16.995 10.248 ( -15.141 -4.279 0.000) 15.734 10.317 ( 6.925 -3.713 -0.000) 7.858 11.215 ( -3.087 -9.258 -0.000) 9.759 11.626 ( 19.777 -1.945 -0.000) 19.872 11.918 ( 2.733 5.966 -0.000) 6.562 14.607 ( 10.229 40.912 0.000) 42.171 16.621 ( -2.300 0.387 0.000) 2.332 ======================= Grid point 114 (59/126) ======================= q-point: ( 0.09 -0.09 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.835 ( -5.541 11.077 0.000) 12.386 2.017 ( -3.536 2.663 0.000) 4.427 2.507 ( 14.633 18.558 -0.000) 23.634 3.337 ( 22.681 3.496 -0.000) 22.949 4.167 ( 9.840 3.817 -0.000) 10.555 4.267 ( 0.193 15.066 0.000) 15.067 4.579 ( -5.010 8.757 0.000) 10.089 5.403 ( -6.140 -2.844 0.000) 6.767 6.710 ( 12.393 3.363 -0.000) 12.841 6.963 ( 8.334 10.086 -0.000) 13.084 7.429 ( 8.390 11.943 -0.000) 14.595 7.667 ( 8.374 5.852 -0.000) 10.216 8.435 ( -10.316 -8.063 0.000) 13.093 8.691 ( 4.928 3.840 -0.000) 6.248 8.763 ( -17.419 -9.096 0.000) 19.651 9.796 ( 0.404 1.556 0.000) 1.608 10.099 ( 9.010 -11.787 -0.000) 14.837 10.176 ( 5.246 17.110 0.000) 17.896 10.583 ( 17.987 1.711 -0.000) 18.068 11.018 ( 8.371 -6.611 -0.000) 10.666 12.002 ( 19.963 -1.160 -0.000) 19.996 12.062 ( 2.138 2.520 -0.000) 3.305 15.548 ( 15.445 28.754 -0.000) 32.640 16.674 ( 4.886 2.312 -0.000) 5.406 ======================= Grid point 115 (60/126) ======================= q-point: ( 0.09 -0.09 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.915 ( -2.656 5.644 0.000) 6.238 1.998 ( -2.451 1.429 0.000) 2.837 3.107 ( 13.838 13.706 -0.000) 19.477 3.716 ( 12.312 -0.541 -0.000) 12.324 4.298 ( 5.379 -7.749 -0.000) 9.433 4.347 ( -1.727 -2.396 0.000) 2.953 4.685 ( 0.904 10.708 0.000) 10.746 5.256 ( -4.128 -1.239 0.000) 4.310 7.126 ( 16.493 5.429 -0.000) 17.364 7.308 ( 6.631 7.807 -0.000) 10.243 7.717 ( 7.330 -1.319 -0.000) 7.447 7.827 ( -0.689 0.536 0.000) 0.873 8.131 ( -9.853 1.745 0.000) 10.007 8.239 ( -9.740 -9.626 0.000) 13.694 8.892 ( 10.784 1.314 -0.000) 10.864 9.798 ( -1.979 4.955 0.000) 5.336 9.908 ( 1.613 -16.850 -0.000) 16.927 10.497 ( -12.202 -3.150 0.000) 12.602 10.781 ( 14.781 18.167 -0.000) 23.420 11.611 ( 35.589 3.157 -0.000) 35.729 12.060 ( -2.260 -2.813 0.000) 3.608 12.308 ( 14.194 -2.500 -0.000) 14.412 16.293 ( 18.040 13.580 -0.000) 22.580 16.846 ( 11.148 -2.795 -0.000) 11.493 ======================= Grid point 116 (61/126) ======================= q-point: ( 0.09 -0.09 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.956 ( -1.073 2.511 0.000) 2.730 1.979 ( -1.609 0.611 0.000) 1.722 3.554 ( 9.663 8.190 -0.000) 12.667 3.780 ( 0.599 -5.350 -0.000) 5.384 4.208 ( 5.339 -8.624 -0.000) 10.143 4.230 ( 2.251 -7.512 -0.000) 7.842 4.966 ( 5.644 8.714 -0.000) 10.382 5.168 ( -3.472 -2.415 0.000) 4.229 7.301 ( 4.099 -6.587 -0.000) 7.758 7.343 ( -2.287 -4.773 0.000) 5.293 7.857 ( 10.482 0.748 -0.000) 10.509 7.868 ( -1.361 11.649 0.000) 11.729 8.070 ( 3.678 -8.659 -0.000) 9.408 8.079 ( -6.258 2.675 0.000) 6.806 9.178 ( 16.395 0.970 -0.000) 16.423 9.552 ( -1.258 -18.773 -0.000) 18.815 9.933 ( 0.610 9.864 0.000) 9.883 10.189 ( -12.940 -2.283 0.000) 13.140 11.376 ( 13.555 13.709 -0.000) 19.279 11.814 ( -7.003 -9.808 0.000) 12.052 12.231 ( 19.460 0.272 -0.000) 19.462 12.424 ( 7.079 -7.871 -0.000) 10.586 16.761 ( 17.211 -1.016 -0.000) 17.241 16.928 ( 10.274 -11.602 -0.000) 15.497 ======================= Grid point 123 (62/126) ======================= q-point: (-0.10 -0.10 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.550 ( -0.000 -0.000 -28.767) 28.767 0.550 ( -0.000 -0.000 -28.767) 28.767 0.793 ( -0.000 -0.000 -41.550) 41.550 3.049 ( -0.000 -0.000 -2.810) 2.810 3.393 ( 0.000 0.000 3.355) 3.355 3.393 ( 0.000 0.000 3.355) 3.355 3.395 ( 0.000 0.000 3.751) 3.751 5.818 ( 0.000 0.000 6.810) 6.810 6.091 ( 0.000 0.000 10.641) 10.641 6.091 ( 0.000 0.000 10.641) 10.641 6.674 ( -0.000 -0.000 -9.575) 9.575 6.674 ( -0.000 -0.000 -9.575) 9.575 8.813 ( -0.000 -0.000 -1.179) 1.179 8.813 ( -0.000 -0.000 -1.179) 1.179 9.028 ( -0.000 -0.000 -1.296) 1.296 9.028 ( -0.000 -0.000 -1.296) 1.296 10.347 ( 0.000 0.000 6.600) 6.600 10.347 ( 0.000 0.000 6.600) 6.600 11.121 ( 0.000 0.000 33.128) 33.128 11.517 ( -0.000 -0.000 -3.722) 3.722 11.517 ( -0.000 -0.000 -3.722) 3.722 11.558 ( 0.000 0.000 10.482) 10.482 12.595 ( -0.000 -0.000 -30.292) 30.292 15.264 ( 0.000 0.000 4.060) 4.060 ======================= Grid point 126 (63/126) ======================= q-point: (-0.10 -0.10 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.781 ( 5.887 5.887 -12.875) 15.332 2.074 ( 1.023 1.023 -4.554) 4.779 2.407 ( 16.154 16.154 -1.606) 22.902 3.554 ( 7.243 7.243 3.785) 10.920 4.127 ( 13.455 13.455 -4.758) 19.614 4.227 ( 10.562 10.562 -3.701) 15.389 4.365 ( 3.176 3.176 8.127) 9.285 5.428 ( -4.410 -4.410 -4.235) 7.539 6.781 ( 9.215 9.215 1.782) 13.153 6.976 ( 7.404 7.404 -4.680) 11.469 7.331 ( 13.499 13.499 6.350) 20.119 7.710 ( 8.807 8.807 -1.999) 12.615 8.392 ( -8.771 -8.771 -3.840) 12.984 8.668 ( -12.244 -12.244 0.465) 17.322 8.734 ( 2.518 2.518 3.736) 5.161 9.611 ( -5.299 -5.299 14.312) 16.156 10.016 ( 17.035 17.035 3.742) 24.379 10.395 ( -0.903 -0.903 -5.357) 5.507 10.776 ( 2.101 2.101 -11.014) 11.408 11.337 ( 8.245 8.245 -6.250) 13.229 11.961 ( 3.378 3.378 9.006) 10.194 12.208 ( 8.297 8.297 3.176) 12.156 15.421 ( 26.759 26.759 -2.949) 37.957 16.647 ( 7.667 7.667 5.221) 12.035 ======================= Grid point 127 (64/126) ======================= q-point: (-0.10 -0.10 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.959 ( 3.443 3.443 -13.401) 14.258 2.096 ( 0.416 0.416 -11.887) 11.901 2.994 ( 13.012 13.012 9.267) 20.604 3.732 ( 1.000 1.000 11.054) 11.145 4.416 ( 2.343 2.343 -4.416) 5.521 4.429 ( 0.914 0.914 1.593) 2.052 4.591 ( 8.973 8.973 -2.802) 12.996 5.271 ( -3.268 -3.268 -3.631) 5.877 7.258 ( 10.346 10.346 0.223) 14.633 7.287 ( 10.651 10.651 -4.015) 15.589 7.742 ( 0.745 0.745 2.602) 2.807 7.856 ( 1.577 1.577 -2.952) 3.700 8.041 ( -7.028 -7.028 -4.946) 11.101 8.257 ( -4.361 -4.361 1.370) 6.318 8.913 ( 5.939 5.939 10.106) 13.140 9.476 ( -2.330 -2.330 17.807) 18.109 10.311 ( -3.108 -3.108 -8.857) 9.887 10.516 ( -6.630 -6.630 -12.499) 15.625 10.723 ( 14.943 14.943 -1.749) 21.205 11.949 ( 16.485 16.485 -1.279) 23.348 11.989 ( -2.310 -2.310 7.161) 7.871 12.471 ( 4.928 4.928 1.480) 7.125 16.344 ( 20.069 20.069 -1.624) 28.429 16.974 ( 7.746 7.746 2.282) 11.190 ======================= Grid point 128 (65/126) ======================= q-point: (-0.10 -0.10 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.058 ( 1.726 1.726 -13.844) 14.058 2.098 ( -0.410 -0.410 -13.546) 13.559 3.404 ( 8.144 8.144 14.299) 18.360 3.648 ( -4.545 -4.545 15.865) 17.117 4.429 ( -0.174 -0.174 -7.030) 7.034 4.440 ( -0.399 -0.399 -6.316) 6.341 4.938 ( 8.035 8.035 -0.669) 11.382 5.161 ( -3.374 -3.374 -0.459) 4.793 7.341 ( -1.322 -1.322 -0.556) 1.950 7.423 ( -7.018 -7.018 -2.601) 10.260 7.788 ( 10.315 10.315 -5.393) 15.553 7.999 ( -0.088 -0.088 -3.368) 3.370 8.013 ( 4.612 4.612 -1.740) 6.750 8.184 ( -2.735 -2.735 1.744) 4.243 9.160 ( 6.346 6.346 17.150) 19.356 9.368 ( -3.883 -3.883 21.760) 22.443 10.199 ( -1.809 -1.809 -15.027) 15.243 10.242 ( -4.636 -4.636 -20.431) 21.457 11.325 ( 13.956 13.956 4.215) 20.182 11.773 ( -8.730 -8.730 5.534) 13.530 12.432 ( 7.802 7.802 -0.345) 11.038 12.574 ( -0.016 -0.016 0.335) 0.336 16.948 ( 10.522 10.522 -0.595) 14.893 17.148 ( 0.173 0.173 0.647) 0.692 ======================= Grid point 134 (66/126) ======================= q-point: (-0.29 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( 0.000 -9.900 -4.872) 11.034 1.635 ( -0.000 -21.881 -16.616) 27.475 2.616 ( -0.000 -26.770 -28.734) 39.272 2.786 ( -0.000 10.644 -11.030) 15.328 3.340 ( 0.000 -17.658 -2.210) 17.796 3.520 ( 0.000 -9.215 6.008) 11.001 3.830 ( 0.000 -20.131 4.722) 20.677 5.553 ( 0.000 0.619 10.267) 10.285 6.026 ( 0.000 -6.103 10.669) 12.291 6.426 ( 0.000 -20.807 11.881) 23.960 6.861 ( -0.000 -0.011 -9.000) 9.000 7.140 ( 0.000 -11.313 -5.608) 12.627 8.706 ( -0.000 9.803 -7.470) 12.325 8.929 ( -0.000 4.601 -0.267) 4.608 8.947 ( -0.000 -4.876 -2.999) 5.725 9.204 ( 0.000 -7.004 -1.727) 7.213 9.976 ( 0.000 11.177 20.287) 23.162 10.134 ( 0.000 2.378 9.455) 9.749 10.302 ( -0.000 0.352 -6.431) 6.440 11.387 ( 0.000 -3.834 18.341) 18.737 11.535 ( -0.000 3.307 -4.315) 5.436 11.736 ( -0.000 -1.163 -6.494) 6.597 13.918 ( 0.000 -37.384 -13.942) 39.899 15.943 ( 0.000 -19.727 23.771) 30.890 ======================= Grid point 135 (67/126) ======================= q-point: (-0.29 -0.11 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( 4.208 -4.208 -13.342) 14.609 1.347 ( 11.562 -11.562 -22.211) 27.580 2.273 ( 26.785 -26.785 -27.194) 46.631 2.988 ( -7.033 7.033 -12.531) 15.999 3.109 ( 1.351 -1.351 0.321) 1.937 3.489 ( 6.999 -6.999 4.129) 10.725 3.564 ( 10.761 -10.761 5.411) 16.152 5.570 ( -1.010 1.010 12.450) 12.531 6.052 ( 6.907 -6.907 12.036) 15.501 6.109 ( 10.117 -10.117 11.693) 18.477 6.882 ( 0.783 -0.783 -7.944) 8.021 7.005 ( 7.189 -7.189 -8.011) 12.943 8.802 ( -2.081 2.081 -8.761) 9.242 8.936 ( 3.970 -3.970 -2.471) 6.134 8.992 ( -2.955 2.955 -1.795) 4.548 9.137 ( 3.763 -3.763 -2.250) 5.777 9.980 ( -9.656 9.656 19.761) 24.020 10.267 ( 4.087 -4.087 4.640) 7.412 10.379 ( -3.010 3.010 7.853) 8.933 11.337 ( 3.110 -3.110 19.661) 20.147 11.563 ( 1.039 -1.039 -2.442) 2.850 11.708 ( 1.641 -1.641 -4.942) 5.460 13.526 ( 18.687 -18.687 -19.886) 33.073 15.664 ( 16.113 -16.113 23.733) 32.902 ======================= Grid point 139 (68/126) ======================= q-point: (-0.29 -0.11 0.56) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.116 ( -2.810 3.535 -10.021) 10.992 2.336 ( 8.245 5.765 3.122) 10.534 2.993 ( 6.863 2.854 -13.753) 15.633 3.418 ( -3.288 0.584 17.078) 17.402 4.326 ( 0.619 8.050 -2.137) 8.352 4.426 ( 1.724 5.612 1.478) 6.055 4.703 ( 4.873 1.835 -2.301) 5.693 5.331 ( -2.811 -5.448 -1.144) 6.236 7.186 ( 6.145 19.524 -1.089) 20.497 7.359 ( 4.707 3.364 -2.676) 6.375 7.735 ( 9.271 8.744 2.128) 12.920 7.859 ( -0.594 3.389 -2.675) 4.358 8.175 ( -9.766 -9.097 3.567) 13.815 8.201 ( -3.077 -4.953 -2.929) 6.525 8.740 ( 1.751 -5.897 2.989) 6.839 9.199 ( -2.504 -0.533 9.355) 9.699 10.350 ( -1.846 9.072 -4.865) 10.459 10.542 ( 5.281 1.494 2.698) 6.115 10.963 ( 0.506 2.041 -9.651) 9.877 11.652 ( 1.979 33.146 -1.773) 33.253 11.849 ( -0.146 -1.748 6.929) 7.148 12.295 ( 0.323 13.462 1.130) 13.513 16.347 ( 11.523 16.855 -2.331) 20.550 16.781 ( 0.303 12.442 2.773) 12.750 ======================= Grid point 140 (69/126) ======================= q-point: ( 0.71 -0.11 -0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.126 ( -6.252 6.550 -13.481) 16.239 2.513 ( 4.640 -0.363 -1.584) 4.916 3.149 ( 2.479 3.141 -1.056) 4.139 3.323 ( -3.066 -1.869 18.303) 18.652 4.433 ( -3.711 6.125 -5.496) 9.027 4.463 ( -4.077 3.411 -3.990) 6.647 4.864 ( -0.409 6.568 3.569) 7.486 5.237 ( 2.613 -4.028 -1.459) 5.018 7.323 ( -5.949 -0.296 -1.702) 6.195 7.528 ( 2.578 4.855 -3.678) 6.614 7.821 ( -10.899 5.288 1.160) 12.169 7.927 ( 2.236 0.125 -1.105) 2.497 8.058 ( 4.841 5.157 -1.210) 7.176 8.188 ( 2.126 -2.329 -1.753) 3.608 8.707 ( -4.111 3.591 7.812) 9.530 9.170 ( 2.233 -2.761 8.789) 9.479 10.352 ( -5.796 4.486 -14.997) 16.692 10.546 ( -0.298 -3.457 -1.895) 3.953 11.214 ( 7.509 9.065 7.806) 14.124 11.709 ( -3.734 -6.267 0.607) 7.320 12.201 ( -3.188 19.757 1.182) 20.047 12.466 ( -3.601 6.993 -1.615) 8.030 16.721 ( -7.323 16.698 1.726) 18.315 16.976 ( -4.510 10.652 -2.101) 11.757 ======================= Grid point 145 (70/126) ======================= q-point: (-0.48 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.647 ( 0.000 -12.441 -5.712) 13.690 2.545 ( -0.000 -10.302 -7.093) 12.508 2.576 ( -0.000 9.013 -4.950) 10.283 3.523 ( 0.000 -2.017 1.901) 2.772 3.759 ( 0.000 -7.378 3.862) 8.328 3.921 ( 0.000 -11.768 -1.146) 11.823 4.731 ( 0.000 -20.427 -2.736) 20.609 5.628 ( 0.000 -9.543 4.216) 10.432 6.106 ( 0.000 -5.639 5.634) 7.971 6.956 ( -0.000 2.114 -4.552) 5.019 7.046 ( 0.000 -19.728 8.078) 21.317 7.642 ( -0.000 -5.231 -4.270) 6.753 8.365 ( -0.000 2.441 1.305) 2.768 8.696 ( 0.000 5.516 3.499) 6.532 9.236 ( -0.000 -3.954 -4.585) 6.054 9.302 ( -0.000 12.899 0.604) 12.913 9.548 ( 0.000 -8.332 0.235) 8.336 9.889 ( 0.000 1.024 6.590) 6.669 10.673 ( -0.000 -2.961 -12.302) 12.654 11.151 ( 0.000 -0.977 17.055) 17.083 11.427 ( -0.000 4.725 -2.121) 5.179 11.845 ( -0.000 0.223 -6.434) 6.438 15.528 ( 0.000 -27.889 -5.701) 28.466 16.241 ( 0.000 -11.310 7.562) 13.605 ======================= Grid point 146 (71/126) ======================= q-point: (-0.48 -0.12 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.458 ( 3.165 -9.206 -7.677) 12.398 2.291 ( 1.436 -12.209 -15.670) 19.916 2.851 ( 9.274 4.567 -0.425) 10.346 3.304 ( -7.738 -7.255 -9.327) 14.125 3.638 ( 4.585 -14.128 13.633) 20.161 3.789 ( 11.251 -10.667 -2.655) 15.729 4.280 ( 2.566 -24.523 -6.459) 25.488 5.433 ( 0.081 -6.455 9.655) 11.615 6.111 ( 12.223 -8.293 6.551) 16.158 6.647 ( 2.480 -22.255 10.086) 24.560 7.047 ( 4.978 -0.375 -6.244) 7.994 7.495 ( 2.576 -10.004 -4.030) 11.089 8.543 ( 1.196 13.702 -0.251) 13.757 8.794 ( -2.299 7.622 0.066) 7.962 9.202 ( -0.784 -7.809 -4.602) 9.098 9.336 ( -8.073 -0.974 6.651) 10.505 9.560 ( 7.910 0.347 -3.708) 8.743 10.059 ( 18.369 4.236 5.920) 19.759 10.593 ( 2.007 -6.045 -8.345) 10.498 11.152 ( 5.314 -4.681 17.641) 19.010 11.607 ( 7.529 1.287 -0.820) 7.682 11.832 ( -2.491 0.094 -5.467) 6.008 14.962 ( 8.516 -34.769 -9.920) 37.145 15.981 ( 3.667 -17.587 13.996) 22.774 ======================= Grid point 147 (72/126) ======================= q-point: (-0.48 -0.12 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.408 ( 4.539 -4.539 -6.650) 9.243 2.172 ( 9.741 -9.741 -20.920) 25.048 3.058 ( 1.419 -1.419 14.810) 14.946 3.087 ( 1.865 -1.865 -19.225) 19.405 3.517 ( 13.621 -13.621 7.542) 20.686 3.831 ( 7.771 -7.771 6.074) 12.557 4.013 ( 18.296 -18.296 -15.329) 30.075 5.387 ( 3.424 -3.424 12.447) 13.355 6.204 ( 11.048 -11.048 6.474) 16.913 6.381 ( 14.769 -14.769 10.720) 23.477 7.095 ( 2.437 -2.437 -8.642) 9.303 7.417 ( 8.096 -8.096 -1.460) 11.542 8.828 ( -6.892 6.892 -3.960) 10.521 8.877 ( -4.114 4.114 -5.337) 7.895 8.959 ( -7.711 7.711 2.504) 11.189 9.199 ( 1.899 -1.899 8.329) 8.751 9.659 ( 4.182 -4.182 -6.777) 8.995 10.480 ( 6.268 -6.268 -1.013) 8.921 10.508 ( 12.158 -12.158 -2.331) 17.352 11.133 ( 9.580 -9.580 22.580) 26.332 11.698 ( 4.581 -4.581 0.816) 6.529 11.774 ( -2.615 2.615 -4.669) 5.956 14.677 ( 23.652 -23.652 -13.060) 35.908 15.815 ( 13.470 -13.470 16.737) 25.358 ======================= Grid point 152 (73/126) ======================= q-point: ( 0.52 -0.12 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.083 ( -7.135 5.903 -9.284) 13.113 2.197 ( -4.974 5.438 15.703) 17.347 2.850 ( -7.309 4.231 18.929) 20.728 3.452 ( 0.041 2.332 -14.722) 14.905 4.281 ( -3.485 6.801 -3.731) 8.504 4.316 ( -8.734 7.648 -3.461) 12.114 4.586 ( -7.706 3.483 7.102) 11.043 5.408 ( 4.358 -4.272 1.339) 6.248 6.993 ( -12.156 16.657 0.384) 20.625 7.227 ( -7.786 5.845 6.127) 11.503 7.482 ( -14.961 10.693 -7.030) 19.687 7.849 ( -2.971 6.274 0.842) 6.993 8.312 ( 8.813 -7.278 4.517) 12.290 8.401 ( 11.547 -10.059 -2.848) 15.577 8.692 ( -2.647 -5.061 -3.630) 6.768 9.269 ( 4.242 -2.334 -9.403) 10.576 10.220 ( -12.918 14.184 -7.565) 20.623 10.508 ( 0.891 -0.392 8.091) 8.150 11.007 ( 2.861 2.286 13.314) 13.809 11.578 ( -5.032 24.041 3.666) 24.834 11.824 ( -2.916 0.588 -9.770) 10.213 12.251 ( -4.385 12.127 -4.000) 13.502 15.994 ( -23.302 19.766 4.077) 30.827 16.702 ( -7.665 11.399 -5.640) 14.849 ======================= Grid point 156 (74/126) ======================= q-point: ( 0.33 -0.13 0.13) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.117 ( -0.000 -0.491 -11.502) 11.512 2.282 ( -0.000 8.153 -1.459) 8.283 2.561 ( -0.000 10.714 2.535) 11.009 2.965 ( 0.000 8.757 24.906) 26.401 3.931 ( -0.000 -1.012 -1.620) 1.910 4.412 ( -0.000 -0.077 -9.491) 9.491 4.974 ( -0.000 8.204 0.536) 8.221 5.700 ( 0.000 3.989 4.204) 5.795 6.264 ( 0.000 -4.797 -0.737) 4.854 6.859 ( -0.000 4.793 0.515) 4.820 7.442 ( -0.000 2.659 -0.381) 2.687 7.588 ( -0.000 3.106 1.449) 3.428 8.321 ( 0.000 -3.951 3.627) 5.363 8.898 ( -0.000 2.481 -11.865) 12.121 9.157 ( 0.000 -16.380 0.340) 16.384 9.222 ( -0.000 5.179 0.886) 5.254 9.701 ( -0.000 4.784 -0.701) 4.835 9.940 ( 0.000 -7.789 -0.520) 7.806 10.560 ( -0.000 11.133 -2.390) 11.387 11.066 ( 0.000 -7.623 11.361) 13.681 11.327 ( 0.000 0.333 0.417) 0.534 11.968 ( -0.000 1.203 -6.506) 6.616 15.766 ( -0.000 15.661 3.561) 16.061 16.542 ( -0.000 -3.374 -4.045) 5.268 ======================= Grid point 157 (75/126) ======================= q-point: ( 0.33 -0.13 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.970 ( -4.801 -5.424 -9.347) 11.826 2.461 ( -0.182 7.453 1.549) 7.614 2.769 ( 6.753 3.794 -0.139) 7.747 3.214 ( 9.755 4.389 14.360) 17.906 3.903 ( 4.004 -7.608 0.719) 8.627 4.316 ( -0.474 -7.572 -8.093) 11.093 4.936 ( -5.737 -2.663 -0.823) 6.379 5.565 ( -10.354 -3.758 4.800) 12.015 6.379 ( 18.448 -5.816 0.162) 19.344 7.058 ( 9.950 3.589 -0.300) 10.581 7.343 ( 3.887 -15.870 2.748) 16.569 7.690 ( 2.786 3.885 -0.256) 4.788 8.332 ( -1.371 3.754 0.152) 4.000 8.549 ( -8.514 -10.239 1.281) 13.378 9.096 ( -8.471 6.992 -2.538) 11.273 9.583 ( -2.978 -1.537 -2.192) 4.004 9.696 ( 22.597 -1.956 -6.489) 23.591 9.948 ( 17.100 -4.184 3.605) 17.970 10.752 ( -1.641 11.031 -5.095) 12.261 10.903 ( -0.708 -4.652 13.680) 14.467 11.568 ( 17.066 1.060 -0.109) 17.100 11.973 ( 0.417 -1.794 -5.290) 5.601 15.939 ( 6.076 -4.189 1.431) 7.518 16.431 ( 2.068 -10.167 -1.492) 10.482 ======================= Grid point 158 (76/126) ======================= q-point: (-0.67 -0.13 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.793 ( -1.766 -5.264 -10.776) 12.122 2.527 ( -3.802 4.179 15.850) 16.827 2.951 ( 10.825 -4.196 -11.143) 16.092 3.462 ( 9.214 1.433 -1.430) 9.434 3.766 ( 5.514 -13.651 7.317) 16.440 4.133 ( 0.097 -10.632 0.544) 10.646 4.815 ( 2.868 -5.182 -7.886) 9.863 5.334 ( -3.910 -3.524 7.597) 9.243 6.591 ( 20.259 -11.952 1.211) 23.553 7.050 ( 6.070 -21.606 4.789) 22.947 7.306 ( 11.108 -1.203 -3.395) 11.677 7.738 ( 2.875 -6.612 -0.313) 7.217 8.284 ( -3.477 8.236 1.909) 9.141 8.557 ( -3.491 11.062 -0.858) 11.631 8.956 ( -12.479 1.582 2.610) 12.847 9.320 ( -5.806 -7.308 -5.866) 11.024 9.924 ( 6.586 -0.755 -4.835) 8.205 10.551 ( 13.065 -3.046 4.460) 14.137 10.761 ( 27.607 -3.749 3.522) 28.082 11.139 ( 9.894 8.007 1.361) 12.800 11.845 ( 12.331 -6.216 1.203) 13.862 11.900 ( -1.545 -3.177 -3.829) 5.210 15.870 ( 13.521 -20.416 -4.524) 24.902 16.250 ( 7.675 -16.746 5.295) 19.167 ======================= Grid point 159 (77/126) ======================= q-point: (-0.67 -0.13 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.721 ( 2.499 -2.499 -11.348) 11.885 2.523 ( -3.818 3.818 19.586) 20.317 3.008 ( 9.784 -9.784 -14.185) 19.816 3.564 ( 4.122 -4.122 -16.768) 17.753 3.712 ( 10.322 -10.322 16.882) 22.317 3.985 ( 6.227 -6.227 6.698) 11.064 4.805 ( 6.879 -6.879 -12.289) 15.673 5.272 ( 1.190 -1.190 10.804) 10.935 6.711 ( 15.723 -15.723 -0.173) 22.236 6.834 ( 15.670 -15.670 7.184) 23.296 7.412 ( 6.038 -6.038 -8.645) 12.151 7.670 ( 6.977 -6.977 4.477) 10.835 8.503 ( -9.167 9.167 1.939) 13.109 8.507 ( -10.777 10.777 2.443) 15.435 8.863 ( -2.357 2.357 -9.951) 10.495 9.158 ( 2.741 -2.741 4.642) 6.048 9.997 ( 2.240 -2.240 -9.163) 9.695 10.492 ( -0.393 0.393 11.262) 11.276 11.226 ( 15.535 -15.535 -5.530) 22.655 11.375 ( 11.609 -11.609 3.872) 16.868 11.779 ( 1.426 -1.426 -3.917) 4.405 11.884 ( 7.946 -7.946 4.322) 12.039 15.780 ( 21.421 -21.421 -8.973) 31.595 16.147 ( 16.249 -16.249 10.231) 25.154 ======================= Grid point 167 (78/126) ======================= q-point: ( 0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.703 ( -0.000 25.822 0.000) 25.822 1.789 ( -0.000 25.357 0.000) 25.357 2.105 ( -0.000 0.743 0.000) 0.743 2.405 ( -0.000 9.579 0.000) 9.579 3.756 ( -0.000 31.503 0.000) 31.503 3.807 ( -0.000 7.801 0.000) 7.801 4.377 ( -0.000 21.688 0.000) 21.688 5.622 ( 0.000 -4.491 -0.000) 4.491 6.469 ( 0.000 -3.551 -0.000) 3.551 6.566 ( -0.000 8.454 0.000) 8.454 6.969 ( -0.000 17.735 0.000) 17.735 7.339 ( -0.000 9.072 0.000) 9.072 8.535 ( -0.000 0.718 0.000) 0.718 8.817 ( 0.000 -3.980 -0.000) 3.980 8.980 ( -0.000 5.564 0.000) 5.564 9.359 ( -0.000 10.309 0.000) 10.309 9.936 ( 0.000 -13.589 -0.000) 13.589 10.241 ( 0.000 -5.754 -0.000) 5.754 10.444 ( 0.000 -5.357 -0.000) 5.357 11.248 ( 0.000 -8.947 -0.000) 8.947 11.380 ( 0.000 -2.688 -0.000) 2.688 11.889 ( -0.000 6.073 0.000) 6.073 14.509 ( -0.000 42.896 0.000) 42.896 16.653 ( 0.000 -1.486 -0.000) 1.486 ======================= Grid point 168 (79/126) ======================= q-point: ( 0.14 -0.14 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.008 ( -12.149 13.977 0.000) 18.519 2.091 ( -3.361 3.919 0.000) 5.163 2.270 ( 8.892 19.477 -0.000) 21.411 2.856 ( 24.906 5.326 -0.000) 25.469 3.996 ( 6.943 3.719 -0.000) 7.876 4.280 ( -1.051 19.208 0.000) 19.237 4.689 ( -5.454 13.665 0.000) 14.713 5.520 ( -5.340 -0.857 0.000) 5.408 6.489 ( 9.569 -2.461 -0.000) 9.880 6.802 ( 7.319 8.384 -0.000) 11.129 7.313 ( 3.540 13.294 0.000) 13.757 7.531 ( 4.997 6.081 -0.000) 7.870 8.484 ( 2.592 -10.304 -0.000) 10.625 8.757 ( -8.411 8.046 0.000) 11.640 9.047 ( -9.257 -1.667 0.000) 9.405 9.669 ( 9.303 8.705 -0.000) 12.740 9.774 ( 20.341 -13.269 -0.000) 24.287 10.211 ( 10.892 -7.090 -0.000) 12.996 10.276 ( -11.700 7.258 0.000) 13.769 11.044 ( -3.510 -8.116 -0.000) 8.842 11.586 ( 20.771 -1.889 -0.000) 20.857 12.015 ( 2.251 3.612 -0.000) 4.256 15.324 ( 7.496 31.453 0.000) 32.333 16.628 ( 0.459 -0.095 -0.000) 0.468 ======================= Grid point 169 (80/126) ======================= q-point: ( 0.14 -0.14 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.010 ( -7.321 6.782 0.000) 9.979 2.066 ( -4.316 2.143 0.000) 4.819 2.838 ( 13.072 15.345 -0.000) 20.158 3.385 ( 20.852 0.981 -0.000) 20.876 4.158 ( 8.255 -4.800 -0.000) 9.549 4.404 ( -3.745 0.003 0.000) 3.745 4.744 ( -6.347 8.059 0.000) 10.258 5.368 ( -7.355 -1.264 0.000) 7.462 6.789 ( 17.865 3.227 -0.000) 18.155 7.143 ( 9.859 7.900 -0.000) 12.634 7.578 ( 6.467 1.114 -0.000) 6.563 7.732 ( 7.054 1.828 -0.000) 7.287 8.296 ( -4.213 -3.528 0.000) 5.495 8.545 ( -18.299 -12.861 0.000) 22.367 8.790 ( -2.430 5.334 0.000) 5.861 9.837 ( -0.921 3.081 0.000) 3.216 9.852 ( 4.701 -12.973 -0.000) 13.799 10.537 ( 8.657 18.823 -0.000) 20.719 10.592 ( 16.722 -0.773 -0.000) 16.739 10.903 ( 19.878 -5.283 -0.000) 20.568 11.968 ( 20.169 -2.136 -0.000) 20.282 12.075 ( 0.570 -1.137 -0.000) 1.272 15.984 ( 13.111 15.089 -0.000) 19.990 16.670 ( 6.372 -3.454 -0.000) 7.248 ======================= Grid point 170 (81/126) ======================= q-point: ( 0.14 -0.14 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.999 ( -3.489 2.986 0.000) 4.592 2.021 ( -2.991 0.940 0.000) 3.135 3.341 ( 12.051 10.129 -0.000) 15.742 3.662 ( 11.489 -5.073 -0.000) 12.560 4.101 ( 5.516 -11.787 -0.000) 13.014 4.237 ( -2.865 -8.135 -0.000) 8.625 4.880 ( 2.707 8.667 0.000) 9.080 5.231 ( -3.635 -1.754 0.000) 4.036 7.115 ( 14.487 -6.235 -0.000) 15.771 7.354 ( 2.182 -5.470 -0.000) 5.889 7.636 ( 11.391 -3.502 -0.000) 11.917 7.894 ( 4.412 4.742 -0.000) 6.477 8.065 ( -8.653 -6.414 0.000) 10.771 8.238 ( -9.250 7.573 0.000) 11.955 8.905 ( 9.995 0.483 -0.000) 10.007 9.574 ( -1.270 -16.877 -0.000) 16.924 9.927 ( 0.121 7.869 0.000) 7.870 10.429 ( -11.043 -3.930 0.000) 11.722 11.109 ( 13.358 15.224 -0.000) 20.253 11.612 ( 35.294 -3.106 -0.000) 35.430 11.988 ( -1.793 -4.166 -0.000) 4.535 12.225 ( 13.226 -6.242 -0.000) 14.625 16.414 ( 17.466 -1.409 -0.000) 17.523 16.699 ( 11.608 -12.254 -0.000) 16.879 ======================= Grid point 171 (82/126) ======================= q-point: ( 0.14 0.86 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.996 ( -1.580 1.574 0.000) 2.230 1.996 ( -1.574 1.580 0.000) 2.230 3.650 ( 2.828 -4.933 0.000) 5.686 3.650 ( 4.933 -2.828 0.000) 5.686 4.061 ( 6.654 -7.791 0.000) 10.246 4.061 ( 7.791 -6.654 0.000) 10.246 5.100 ( -2.778 -2.176 0.000) 3.529 5.100 ( 2.176 2.778 0.000) 3.529 7.199 ( 5.242 -9.055 0.000) 10.463 7.199 ( 9.055 -5.242 -0.000) 10.463 7.847 ( 3.589 -10.355 0.000) 10.959 7.847 ( 10.355 -3.589 -0.000) 10.959 8.121 ( -12.166 2.518 0.000) 12.424 8.121 ( -2.518 12.166 0.000) 12.424 9.202 ( 2.233 -12.312 0.000) 12.513 9.202 ( 12.312 -2.233 0.000) 12.513 10.142 ( -7.263 1.249 0.000) 7.370 10.142 ( -1.249 7.263 0.000) 7.370 11.596 ( -7.720 -11.992 0.000) 14.262 11.596 ( 11.992 7.720 -0.000) 14.262 12.185 ( 5.960 -15.852 -0.000) 16.936 12.185 ( 15.852 -5.960 -0.000) 16.936 16.630 ( 12.905 -16.624 0.000) 21.045 16.630 ( 16.624 -12.905 -0.000) 21.045 ======================= Grid point 191 (83/126) ======================= q-point: (-0.25 -0.15 0.15) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( -0.000 1.227 -20.690) 20.727 1.246 ( -0.000 -16.457 -22.514) 27.887 1.961 ( -0.000 -34.681 -31.382) 46.772 3.037 ( -0.000 11.768 -3.186) 12.191 3.174 ( -0.000 0.509 -5.392) 5.416 3.364 ( 0.000 -6.153 6.309) 8.813 3.486 ( 0.000 -14.212 4.768) 14.990 5.583 ( 0.000 2.096 13.982) 14.139 5.922 ( 0.000 -4.111 11.061) 11.800 6.059 ( 0.000 -15.805 12.474) 20.135 6.859 ( -0.000 -0.102 -9.419) 9.420 6.944 ( -0.000 -8.093 -7.636) 11.127 8.833 ( -0.000 2.375 -6.461) 6.884 8.870 ( -0.000 -2.845 -2.081) 3.525 9.017 ( -0.000 4.469 -2.310) 5.031 9.102 ( -0.000 -3.465 -2.772) 4.437 10.140 ( 0.000 4.755 16.094) 16.782 10.169 ( 0.000 1.229 10.369) 10.441 10.403 ( 0.000 9.494 12.146) 15.416 11.313 ( 0.000 -3.366 19.197) 19.490 11.585 ( -0.000 1.804 -4.845) 5.170 11.661 ( -0.000 -5.267 -3.784) 6.486 13.342 ( -0.000 -20.096 -23.262) 30.740 15.478 ( 0.000 -26.091 20.771) 33.349 ======================= Grid point 196 (84/126) ======================= q-point: (-0.25 -0.15 0.61) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.218 ( -2.873 6.495 -10.269) 12.486 2.393 ( 7.187 0.187 -6.925) 9.982 3.070 ( 5.250 4.758 -2.623) 7.556 3.394 ( -3.754 -2.783 18.041) 18.637 4.460 ( 1.241 5.337 -1.820) 5.774 4.500 ( 0.247 2.520 -0.944) 2.702 4.806 ( 5.786 7.526 -2.323) 9.773 5.245 ( -3.161 -3.879 -0.659) 5.047 7.352 ( 4.204 -0.705 1.196) 4.427 7.529 ( -2.622 9.933 -2.916) 10.679 7.776 ( 9.533 -4.382 -3.771) 11.149 7.933 ( 1.180 7.626 -1.346) 7.833 8.068 ( -5.215 -0.273 -1.470) 5.425 8.169 ( -0.256 -0.081 -0.855) 0.897 8.748 ( 0.553 4.721 10.422) 11.455 9.160 ( -1.645 -3.905 8.260) 9.284 10.439 ( -3.195 1.292 -10.408) 10.964 10.558 ( 0.450 -0.997 2.493) 2.722 11.055 ( 7.270 8.878 -6.665) 13.270 11.779 ( -2.985 -5.332 7.000) 9.292 12.181 ( 5.224 19.938 -0.902) 20.630 12.493 ( 0.882 6.804 1.174) 6.961 16.689 ( 10.047 17.054 -1.657) 19.862 17.016 ( 1.072 10.142 2.003) 10.393 ======================= Grid point 197 (85/126) ======================= q-point: ( 0.75 -0.15 -0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.254 ( -6.162 6.162 -13.792) 16.315 2.464 ( 4.393 -4.393 -8.747) 10.729 3.209 ( -1.752 1.752 7.723) 8.110 3.278 ( 1.353 -1.353 15.652) 15.768 4.517 ( -2.158 2.158 -4.447) 5.394 4.519 ( -2.263 2.263 -3.219) 4.540 4.987 ( -4.782 4.782 1.970) 7.043 5.154 ( 3.897 -3.897 -1.194) 5.639 7.327 ( -1.738 1.738 -1.461) 2.859 7.467 ( 5.665 -5.665 -2.653) 8.440 7.964 ( -6.944 6.944 2.695) 10.184 8.003 ( -3.535 3.535 -5.297) 7.283 8.124 ( 0.565 -0.565 -0.695) 1.059 8.125 ( 2.000 -2.000 -2.979) 4.107 8.823 ( -6.803 6.803 9.666) 13.638 9.081 ( 5.506 -5.506 10.655) 13.198 10.423 ( -2.899 2.899 -13.251) 13.871 10.494 ( 1.487 -1.487 -5.403) 5.798 11.376 ( -4.490 4.490 9.353) 11.305 11.577 ( 4.537 -4.537 -0.425) 6.431 12.456 ( -6.582 6.582 0.919) 9.353 12.545 ( -1.690 1.690 -1.130) 2.644 16.986 ( -8.654 8.654 1.359) 12.314 17.105 ( -2.525 2.525 -1.519) 3.880 ======================= Grid point 202 (86/126) ======================= q-point: (-0.44 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.426 ( -0.000 -9.103 -11.781) 14.888 2.283 ( -0.000 -15.940 -11.917) 19.903 2.743 ( -0.000 8.084 -3.471) 8.798 3.437 ( -0.000 -6.667 -13.506) 15.062 3.588 ( 0.000 -9.889 6.186) 11.664 3.624 ( 0.000 -19.169 6.454) 20.226 4.262 ( 0.000 -26.115 -3.825) 26.393 5.435 ( 0.000 -9.214 9.938) 13.552 5.982 ( 0.000 -6.933 7.463) 10.187 6.629 ( 0.000 -22.540 10.995) 25.078 6.991 ( -0.000 1.435 -5.997) 6.166 7.473 ( 0.000 -10.714 -5.702) 12.137 8.531 ( -0.000 13.568 -0.970) 13.603 8.818 ( -0.000 6.284 1.768) 6.528 9.133 ( -0.000 -6.341 -4.677) 7.879 9.385 ( 0.000 -7.866 -1.417) 7.993 9.542 ( -0.000 11.006 3.630) 11.589 9.912 ( 0.000 1.333 9.464) 9.557 10.568 ( -0.000 -7.078 -11.023) 13.100 11.100 ( 0.000 -4.635 19.210) 19.762 11.524 ( -0.000 4.993 -3.084) 5.869 11.857 ( -0.000 0.364 -5.399) 5.411 14.879 ( 0.000 -36.556 -9.851) 37.860 15.949 ( 0.000 -18.430 14.443) 23.415 ======================= Grid point 203 (87/126) ======================= q-point: (-0.44 -0.16 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.354 ( 1.568 -1.024 -14.645) 14.765 2.014 ( 5.994 -14.873 -18.836) 24.737 2.957 ( 5.577 5.759 2.376) 8.361 3.118 ( -0.608 -13.650 -12.293) 18.380 3.310 ( 4.699 -16.878 3.762) 17.920 3.592 ( 14.318 -9.029 -1.546) 16.997 3.812 ( 3.875 -21.781 -3.156) 22.347 5.323 ( 2.696 -4.650 15.955) 16.836 5.962 ( 11.161 -6.663 8.349) 15.449 6.223 ( 3.352 -20.487 11.007) 23.497 7.043 ( 2.746 -0.135 -7.563) 8.047 7.296 ( 3.906 -9.875 -4.548) 11.552 8.839 ( 1.085 14.104 -5.453) 15.160 8.922 ( -0.815 5.620 -0.448) 5.697 9.065 ( 1.932 -5.959 -2.430) 6.719 9.250 ( -3.592 -4.958 0.656) 6.157 9.607 ( -2.360 2.592 1.938) 4.005 10.139 ( 16.977 3.598 7.184) 18.782 10.441 ( 2.231 -10.139 -3.872) 11.080 11.013 ( 3.058 -7.733 23.618) 25.039 11.630 ( 2.048 0.539 -2.609) 3.360 11.816 ( -1.236 -1.573 -3.409) 3.952 14.325 ( 12.261 -28.321 -15.444) 34.510 15.613 ( 6.928 -19.185 18.546) 27.569 ======================= Grid point 209 (88/126) ======================= q-point: ( 0.56 -0.16 -0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.204 ( -5.385 5.385 -5.304) 9.280 2.276 ( -3.440 3.440 18.805) 19.424 2.956 ( -6.140 6.140 9.972) 13.222 3.453 ( 1.896 -1.896 -17.624) 17.827 4.397 ( -4.842 4.842 -1.983) 7.129 4.445 ( -5.281 5.281 -2.063) 7.748 4.684 ( -6.008 6.008 6.580) 10.746 5.325 ( 4.374 -4.374 1.388) 6.340 7.235 ( -7.648 7.648 -1.739) 10.955 7.408 ( -12.594 12.594 8.106) 19.569 7.664 ( -6.214 6.214 -6.320) 10.824 7.908 ( -0.071 0.071 2.393) 2.396 8.172 ( 6.420 -6.420 8.410) 12.376 8.219 ( 5.409 -5.409 -2.735) 8.124 8.703 ( -3.024 3.024 -10.455) 11.296 9.216 ( 3.253 -3.253 -7.703) 8.972 10.463 ( -9.351 9.351 -10.876) 17.122 10.487 ( 1.472 -1.472 8.272) 8.529 10.988 ( 0.532 -0.532 18.436) 18.451 11.819 ( 1.096 -1.096 -9.998) 10.118 11.984 ( -15.438 15.438 2.466) 21.971 12.427 ( -6.028 6.028 -3.200) 9.105 16.388 ( -19.315 19.315 2.989) 27.478 16.914 ( -9.051 9.051 -4.034) 13.421 ======================= Grid point 213 (89/126) ======================= q-point: ( 0.37 -0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.030 ( -0.000 -6.489 -13.131) 14.647 2.458 ( -0.000 8.310 -1.907) 8.526 2.688 ( -0.000 2.293 -0.443) 2.335 3.120 ( 0.000 6.983 23.303) 24.327 3.860 ( 0.000 -6.127 -0.040) 6.127 4.322 ( -0.000 -8.221 -10.675) 13.474 5.004 ( 0.000 -5.159 0.639) 5.198 5.708 ( 0.000 -4.316 3.471) 5.539 6.154 ( 0.000 -6.359 1.809) 6.612 6.949 ( -0.000 4.329 -1.531) 4.591 7.305 ( 0.000 -15.673 2.796) 15.921 7.664 ( -0.000 4.714 -0.401) 4.731 8.346 ( -0.000 4.788 2.297) 5.310 8.647 ( 0.000 -15.948 1.261) 15.998 9.192 ( -0.000 9.862 -8.303) 12.892 9.306 ( -0.000 3.101 -1.158) 3.310 9.702 ( 0.000 -5.944 -1.786) 6.206 9.815 ( 0.000 -3.359 3.567) 4.900 10.788 ( -0.000 10.979 -5.431) 12.249 10.916 ( 0.000 -7.707 12.930) 15.052 11.366 ( -0.000 3.641 -0.534) 3.680 11.967 ( -0.000 -1.000 -5.232) 5.327 15.880 ( 0.000 -4.369 1.844) 4.742 16.414 ( 0.000 -10.090 -1.935) 10.274 ======================= Grid point 214 (90/126) ======================= q-point: (-0.63 -0.17 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.850 ( -3.474 -6.321 -16.142) 17.680 2.581 ( -1.500 4.891 6.894) 8.585 2.753 ( 8.800 -5.187 -4.293) 11.080 3.292 ( 6.650 3.433 12.048) 14.183 3.707 ( 1.128 -12.264 2.797) 12.630 4.125 ( 0.794 -11.677 -6.807) 13.540 4.785 ( 0.362 -12.627 -4.959) 13.571 5.437 ( -6.367 -9.272 6.929) 13.211 6.216 ( 16.914 -10.164 2.014) 19.836 6.951 ( 3.629 -22.890 4.722) 23.652 7.111 ( 8.111 1.972 -2.160) 8.622 7.706 ( 0.604 -4.028 -1.768) 4.441 8.342 ( -2.293 3.135 -0.160) 3.887 8.585 ( -0.655 9.531 3.738) 10.258 9.225 ( -12.960 5.408 -1.701) 14.146 9.461 ( -6.009 -9.382 -3.745) 11.754 9.685 ( 22.946 -0.092 -5.917) 23.697 9.912 ( 19.810 0.478 3.897) 20.195 10.719 ( -2.500 -7.592 9.311) 12.271 10.999 ( 4.476 6.436 -1.291) 7.945 11.591 ( 11.759 1.160 -0.222) 11.818 11.933 ( -1.089 -1.963 -3.816) 4.427 15.670 ( 6.900 -22.339 -2.902) 23.559 16.159 ( 2.240 -17.824 3.732) 18.348 ======================= Grid point 215 (91/126) ======================= q-point: (-0.63 -0.17 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.706 ( -0.994 -3.141 -17.079) 17.394 2.597 ( -3.627 3.070 14.403) 15.166 2.799 ( 11.158 -10.172 -8.879) 17.516 3.469 ( 3.952 -8.019 -9.515) 13.056 3.505 ( 10.787 -6.099 13.690) 18.466 3.915 ( 1.807 -11.110 3.008) 11.651 4.638 ( 9.648 -12.614 -14.065) 21.214 5.238 ( 1.910 -6.407 12.762) 14.407 6.348 ( 19.431 -12.240 2.127) 23.063 6.606 ( 8.515 -22.858 5.669) 25.042 7.280 ( 7.531 -1.434 -5.789) 9.607 7.572 ( 2.710 -9.193 1.429) 9.690 8.541 ( -0.672 16.772 1.320) 16.837 8.764 ( -5.279 9.490 -1.560) 10.971 8.972 ( -13.026 0.253 0.005) 13.028 9.183 ( -4.471 -6.355 0.543) 7.789 9.909 ( 6.976 -1.248 -11.285) 13.326 10.490 ( 6.265 -2.926 6.793) 9.693 10.681 ( 31.542 -4.213 4.719) 32.170 11.138 ( 10.030 -11.592 1.997) 15.458 11.739 ( 5.953 -2.692 0.727) 6.574 11.838 ( -3.321 -3.011 -1.904) 4.870 15.400 ( 16.886 -25.690 -10.053) 32.345 15.878 ( 10.417 -20.393 11.510) 25.630 ======================= Grid point 224 (92/126) ======================= q-point: ( 0.18 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.124 ( -0.000 7.630 0.000) 7.630 2.184 ( -0.000 16.536 0.000) 16.536 2.227 ( -0.000 19.365 0.000) 19.365 2.503 ( -0.000 2.027 0.000) 2.027 3.924 ( -0.000 3.851 0.000) 3.851 4.293 ( -0.000 20.495 0.000) 20.495 4.750 ( -0.000 15.868 0.000) 15.868 5.580 ( -0.000 0.949 0.000) 0.949 6.384 ( 0.000 -5.174 -0.000) 5.174 6.722 ( -0.000 7.440 0.000) 7.440 7.281 ( -0.000 13.541 0.000) 13.541 7.482 ( -0.000 5.683 0.000) 5.683 8.453 ( 0.000 -8.966 -0.000) 8.966 8.858 ( -0.000 8.177 0.000) 8.177 9.096 ( -0.000 6.156 0.000) 6.156 9.558 ( -0.000 9.574 0.000) 9.574 9.587 ( 0.000 -22.003 -0.000) 22.003 10.111 ( 0.000 -7.624 -0.000) 7.624 10.441 ( -0.000 4.655 0.000) 4.655 11.081 ( 0.000 -8.022 -0.000) 8.022 11.334 ( 0.000 -1.762 -0.000) 1.762 11.991 ( -0.000 3.907 0.000) 3.907 15.252 ( -0.000 32.282 0.000) 32.282 16.628 ( 0.000 -1.286 -0.000) 1.286 ======================= Grid point 225 (93/126) ======================= q-point: ( 0.18 -0.18 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.151 ( -3.820 2.546 0.000) 4.591 2.207 ( -13.038 6.538 0.000) 14.585 2.625 ( 8.115 16.423 -0.000) 18.318 2.945 ( 23.195 3.440 -0.000) 23.449 4.010 ( 6.084 -2.418 -0.000) 6.547 4.474 ( -2.927 1.514 0.000) 3.295 4.890 ( -7.310 6.756 0.000) 9.954 5.535 ( -9.096 1.050 0.000) 9.156 6.452 ( 15.554 -1.870 -0.000) 15.666 6.951 ( 8.748 6.696 -0.000) 11.017 7.479 ( 3.502 1.439 -0.000) 3.786 7.616 ( 4.290 3.461 -0.000) 5.512 8.301 ( 1.359 -5.519 -0.000) 5.684 8.878 ( -14.943 -15.787 0.000) 21.738 8.946 ( -10.022 10.184 0.000) 14.288 9.606 ( 24.556 -3.118 -0.000) 24.753 9.789 ( 5.603 3.996 -0.000) 6.882 10.046 ( 15.151 -9.550 -0.000) 17.909 10.504 ( -5.096 14.905 0.000) 15.752 10.896 ( -3.403 -7.273 0.000) 8.029 11.561 ( 19.800 -0.440 -0.000) 19.804 12.051 ( 1.501 0.067 -0.000) 1.503 15.793 ( 6.450 15.897 0.000) 17.156 16.596 ( 1.700 -3.910 -0.000) 4.264 ======================= Grid point 226 (94/126) ======================= q-point: ( 0.18 -0.18 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.098 ( -4.719 1.163 0.000) 4.860 2.099 ( -6.979 2.582 0.000) 7.441 3.102 ( 11.858 11.592 -0.000) 16.583 3.360 ( 18.627 -3.749 -0.000) 19.001 3.995 ( 5.315 -11.339 -0.000) 12.523 4.317 ( -4.641 -7.923 0.000) 9.182 4.874 ( -2.171 4.777 0.000) 5.248 5.332 ( -7.054 -2.917 0.000) 7.633 6.771 ( 19.905 -5.885 -0.000) 20.756 7.246 ( 8.612 1.153 -0.000) 8.688 7.437 ( 8.419 -12.829 -0.000) 15.344 7.775 ( 5.811 2.373 -0.000) 6.277 8.304 ( -13.170 -9.986 0.000) 16.527 8.355 ( -1.014 8.533 0.000) 8.594 8.879 ( -8.386 3.590 0.000) 9.122 9.605 ( -1.799 -12.288 -0.000) 12.419 9.914 ( 1.794 4.552 0.000) 4.893 10.554 ( 9.437 -3.124 -0.000) 9.940 10.806 ( 32.623 -4.885 -0.000) 32.987 10.885 ( 8.669 16.344 -0.000) 18.501 11.919 ( 17.717 -3.116 -0.000) 17.989 12.024 ( -0.881 -3.826 -0.000) 3.926 16.112 ( 12.928 -2.129 -0.000) 13.102 16.520 ( 6.261 -12.158 -0.000) 13.675 ======================= Grid point 227 (95/126) ======================= q-point: (-0.82 -0.18 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.038 ( -3.108 1.370 0.000) 3.397 2.039 ( -2.917 1.058 0.000) 3.103 3.476 ( 9.826 2.111 -0.000) 10.050 3.527 ( 11.740 -8.312 -0.000) 14.384 3.880 ( 8.481 -8.971 -0.000) 12.345 4.049 ( -2.800 -10.889 -0.000) 11.243 5.006 ( 4.973 4.152 -0.000) 6.478 5.172 ( -2.849 -4.653 0.000) 5.456 6.942 ( 16.302 -10.255 -0.000) 19.259 7.114 ( 5.035 -16.998 -0.000) 17.728 7.597 ( 13.430 -1.817 -0.000) 13.552 7.790 ( 3.174 -11.154 -0.000) 11.597 8.180 ( -3.940 13.416 0.000) 13.982 8.385 ( -13.988 6.751 0.000) 15.532 8.935 ( 9.563 3.161 -0.000) 10.072 9.268 ( -4.668 -14.192 -0.000) 14.940 10.087 ( 3.274 8.131 0.000) 8.766 10.342 ( -9.092 -4.989 0.000) 10.370 11.354 ( 12.132 8.833 -0.000) 15.007 11.496 ( 27.575 -8.326 -0.000) 28.805 11.909 ( 2.651 -3.956 -0.000) 4.762 12.046 ( 9.281 -12.379 -0.000) 15.472 16.257 ( 19.132 -13.482 -0.000) 23.405 16.381 ( 12.394 -19.813 -0.000) 23.370 ======================= Grid point 248 (96/126) ======================= q-point: (-0.20 -0.20 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.069 ( -0.000 -0.000 -26.355) 26.355 1.069 ( -0.000 -0.000 -26.355) 26.355 1.544 ( -0.000 -0.000 -38.009) 38.009 3.108 ( -0.000 -0.000 -2.817) 2.817 3.301 ( 0.000 0.000 6.384) 6.384 3.301 ( 0.000 0.000 6.384) 6.384 3.315 ( 0.000 0.000 3.744) 3.744 5.613 ( 0.000 0.000 15.434) 15.434 5.880 ( 0.000 0.000 11.125) 11.125 5.880 ( 0.000 0.000 11.125) 11.125 6.858 ( -0.000 -0.000 -9.514) 9.514 6.858 ( -0.000 -0.000 -9.514) 9.514 8.842 ( -0.000 -0.000 -1.699) 1.699 8.842 ( -0.000 -0.000 -1.699) 1.699 9.068 ( -0.000 -0.000 -3.166) 3.166 9.068 ( -0.000 -0.000 -3.166) 3.166 10.181 ( 0.000 0.000 10.667) 10.667 10.181 ( 0.000 0.000 10.667) 10.667 10.526 ( 0.000 0.000 28.275) 28.275 11.280 ( 0.000 0.000 18.539) 18.539 11.603 ( -0.000 -0.000 -5.024) 5.024 11.603 ( -0.000 -0.000 -5.024) 5.024 13.148 ( -0.000 -0.000 -27.917) 27.917 15.151 ( 0.000 0.000 8.012) 8.012 ======================= Grid point 253 (97/126) ======================= q-point: (-0.20 -0.20 0.65) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.343 ( 1.961 1.961 -7.469) 7.967 2.363 ( 0.927 0.927 -15.690) 15.745 3.163 ( 4.462 4.462 6.503) 9.061 3.324 ( -3.976 -3.976 16.163) 17.113 4.527 ( 1.413 1.413 -2.345) 3.081 4.532 ( 0.662 0.662 -2.820) 2.971 4.956 ( 6.876 6.876 -1.321) 9.813 5.166 ( -4.088 -4.088 0.079) 5.782 7.345 ( 0.586 0.586 0.326) 0.890 7.472 ( -6.972 -6.972 -1.815) 10.026 7.896 ( 9.902 9.902 -4.820) 14.810 8.056 ( 3.095 3.095 -1.098) 4.512 8.084 ( 0.937 0.937 -5.522) 5.679 8.144 ( -2.459 -2.459 1.971) 3.997 8.860 ( 4.835 4.835 12.106) 13.903 9.059 ( -4.906 -4.906 9.009) 11.371 10.448 ( 0.051 0.051 -9.492) 9.493 10.512 ( -2.787 -2.787 -5.758) 6.978 11.267 ( 11.159 11.159 -0.442) 15.787 11.649 ( -7.510 -7.510 6.507) 12.456 12.441 ( 7.347 7.347 -0.657) 10.410 12.563 ( 0.630 0.630 0.756) 1.168 16.963 ( 9.775 9.775 -1.061) 13.864 17.130 ( 1.137 1.137 1.179) 1.994 ======================= Grid point 259 (98/126) ======================= q-point: (-0.39 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.338 ( -0.000 0.826 -18.933) 18.951 1.952 ( -0.000 -17.239 -16.352) 23.761 2.889 ( -0.000 6.178 -1.290) 6.311 3.110 ( 0.000 -28.581 -15.363) 32.449 3.340 ( 0.000 -6.255 -3.484) 7.160 3.389 ( 0.000 -9.916 7.623) 12.508 3.779 ( 0.000 -22.348 -0.640) 22.357 5.295 ( 0.000 -4.965 17.248) 17.948 5.845 ( 0.000 -6.766 8.389) 10.778 6.195 ( 0.000 -21.181 11.650) 24.173 7.011 ( -0.000 0.641 -6.826) 6.856 7.261 ( -0.000 -10.463 -6.263) 12.194 8.832 ( -0.000 14.413 -5.452) 15.410 8.925 ( -0.000 5.242 0.806) 5.303 9.006 ( 0.000 -6.192 -2.961) 6.864 9.255 ( -0.000 -5.366 -3.914) 6.642 9.713 ( 0.000 6.625 6.599) 9.351 9.937 ( 0.000 1.167 11.177) 11.238 10.415 ( -0.000 -8.466 -5.330) 10.004 10.987 ( 0.000 -5.973 23.140) 23.899 11.613 ( -0.000 3.908 -3.746) 5.414 11.826 ( -0.000 -3.910 -3.182) 5.041 14.205 ( 0.000 -30.075 -16.018) 34.074 15.546 ( 0.000 -21.957 18.783) 28.894 ======================= Grid point 260 (99/126) ======================= q-point: (-0.39 -0.21 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.395 ( -3.632 3.632 -19.697) 20.355 1.760 ( 10.135 -10.135 -21.075) 25.487 2.727 ( 20.817 -20.817 -17.348) 34.171 3.039 ( -0.689 0.689 7.985) 8.044 3.149 ( -0.425 0.425 -5.756) 5.787 3.449 ( 8.919 -8.919 -3.658) 13.133 3.466 ( 10.147 -10.147 4.661) 15.089 5.257 ( 2.080 -2.080 20.981) 21.186 5.847 ( 7.219 -7.219 9.309) 13.816 5.897 ( 9.635 -9.635 10.288) 17.073 7.036 ( 0.858 -0.858 -7.788) 7.882 7.137 ( 5.684 -5.684 -5.778) 9.900 8.927 ( 1.226 -1.226 -3.891) 4.260 8.972 ( 4.111 -4.111 -1.168) 5.931 9.062 ( -4.408 4.408 -6.120) 8.736 9.196 ( 1.166 -1.166 -3.827) 4.167 9.685 ( -7.194 7.194 9.671) 14.037 10.141 ( 8.643 -8.643 8.139) 14.685 10.245 ( 3.420 -3.420 6.679) 8.246 10.915 ( 2.008 -2.008 24.310) 24.475 11.637 ( -1.134 1.134 -4.780) 5.042 11.779 ( 2.426 -2.426 -2.599) 4.305 13.909 ( 14.140 -14.140 -20.427) 28.585 15.283 ( 13.196 -13.196 18.035) 25.953 ======================= Grid point 270 (100/126) ======================= q-point: (-0.58 -0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.893 ( -0.000 -6.998 -19.336) 20.563 2.594 ( 0.000 5.754 4.691) 7.424 2.652 ( -0.000 -5.806 -4.040) 7.073 3.228 ( 0.000 3.842 18.889) 19.276 3.700 ( 0.000 -10.063 2.222) 10.305 4.113 ( -0.000 -12.886 -10.853) 16.847 4.785 ( 0.000 -16.688 -2.857) 16.931 5.526 ( 0.000 -13.612 5.649) 14.737 6.020 ( 0.000 -7.336 3.316) 8.051 6.916 ( 0.000 -22.713 5.193) 23.300 7.025 ( -0.000 3.392 -2.640) 4.298 7.703 ( -0.000 -2.857 -2.206) 3.610 8.366 ( -0.000 1.217 -1.103) 1.643 8.594 ( 0.000 8.174 5.845) 10.049 9.325 ( -0.000 -1.953 -4.461) 4.870 9.392 ( -0.000 10.264 -7.872) 12.935 9.544 ( 0.000 -7.960 0.136) 7.961 9.768 ( 0.000 -2.290 5.716) 6.158 10.745 ( 0.000 -8.664 11.031) 14.027 10.961 ( -0.000 4.375 -4.264) 6.110 11.459 ( -0.000 5.576 -1.261) 5.717 11.943 ( -0.000 -1.212 -3.530) 3.732 15.603 ( 0.000 -23.110 -2.185) 23.213 16.141 ( 0.000 -18.101 3.089) 18.363 ======================= Grid point 271 (101/126) ======================= q-point: (-0.58 -0.22 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.748 ( -2.782 -3.461 -21.992) 22.436 2.577 ( 8.631 -10.602 -13.767) 19.401 2.671 ( -1.466 3.019 18.165) 18.472 3.320 ( 7.159 -2.585 11.652) 13.918 3.447 ( -1.549 -12.484 -0.109) 12.581 3.877 ( 2.604 -13.371 -4.431) 14.324 4.462 ( 7.356 -19.680 -12.127) 24.259 5.216 ( 0.182 -12.845 12.634) 18.018 6.014 ( 13.593 -10.003 3.634) 17.264 6.490 ( 3.603 -23.696 6.129) 24.740 7.141 ( 5.887 1.203 -3.552) 6.980 7.553 ( -0.122 -10.001 -1.981) 10.196 8.546 ( -0.121 16.078 -0.105) 16.078 8.779 ( 0.660 9.363 1.127) 9.453 9.266 ( -1.787 -9.621 -1.859) 9.960 9.287 ( -15.116 0.399 -0.716) 15.138 9.688 ( 16.417 0.646 -8.982) 18.725 9.951 ( 21.756 3.074 4.904) 22.512 10.572 ( -1.013 -6.983 12.105) 14.012 10.981 ( 5.950 -10.003 -1.518) 11.737 11.625 ( 5.006 2.663 -0.894) 5.740 11.896 ( -2.166 -2.061 -1.584) 3.383 15.142 ( 9.193 -29.382 -8.728) 32.000 15.747 ( 3.525 -23.610 10.448) 26.058 ======================= Grid point 272 (102/126) ======================= q-point: (-0.58 -0.22 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.685 ( -1.066 1.066 -21.779) 21.831 2.560 ( 10.882 -10.882 -19.874) 25.136 2.679 ( -2.391 2.391 24.455) 24.687 3.227 ( 10.978 -10.978 10.893) 18.965 3.450 ( 4.911 -4.911 -8.121) 10.686 3.729 ( 7.393 -7.393 5.337) 11.738 4.350 ( 16.060 -16.060 -19.737) 30.090 5.096 ( 7.571 -7.571 18.007) 20.949 6.119 ( 13.201 -13.201 2.387) 18.820 6.209 ( 14.871 -14.871 7.208) 22.232 7.243 ( 2.975 -2.975 -7.008) 8.174 7.415 ( 5.965 -5.965 1.749) 8.615 8.871 ( -8.815 8.815 -1.615) 12.570 8.913 ( -9.879 9.879 1.671) 14.071 8.982 ( -2.885 2.885 -4.540) 6.104 9.097 ( 1.322 -1.322 3.397) 3.877 9.854 ( 5.016 -5.016 -13.759) 15.480 10.442 ( 3.386 -3.386 7.455) 8.860 10.550 ( 15.773 -15.773 -2.032) 22.398 10.737 ( 17.831 -17.831 16.297) 30.025 11.720 ( 1.374 -1.374 -2.722) 3.344 11.814 ( -1.170 1.170 0.195) 1.666 14.938 ( 20.610 -20.610 -14.581) 32.590 15.510 ( 15.938 -15.938 15.807) 27.530 ======================= Grid point 281 (103/126) ======================= q-point: ( 0.23 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.192 ( -0.000 2.643 0.000) 2.643 2.510 ( 0.000 -1.127 -0.000) 1.127 2.535 ( -0.000 12.021 0.000) 12.021 2.543 ( -0.000 16.817 0.000) 16.817 3.947 ( 0.000 -1.581 -0.000) 1.581 4.504 ( -0.000 1.947 0.000) 1.947 4.972 ( -0.000 6.508 0.000) 6.508 5.651 ( -0.000 4.605 0.000) 4.605 6.270 ( 0.000 -6.448 -0.000) 6.448 6.855 ( -0.000 6.190 0.000) 6.190 7.444 ( -0.000 1.075 0.000) 1.075 7.574 ( -0.000 4.324 0.000) 4.324 8.286 ( 0.000 -5.058 -0.000) 5.058 9.065 ( -0.000 11.806 0.000) 11.806 9.107 ( 0.000 -26.034 -0.000) 26.034 9.214 ( -0.000 5.821 0.000) 5.821 9.708 ( -0.000 5.334 0.000) 5.334 9.944 ( 0.000 -9.500 -0.000) 9.500 10.604 ( -0.000 11.381 0.000) 11.381 10.931 ( 0.000 -7.606 -0.000) 7.606 11.323 ( -0.000 0.848 0.000) 0.848 12.034 ( -0.000 0.527 0.000) 0.527 15.731 ( -0.000 16.120 0.000) 16.120 16.583 ( 0.000 -4.153 -0.000) 4.153 ======================= Grid point 282 (104/126) ======================= q-point: ( 0.23 -0.23 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.189 ( -3.991 1.310 0.000) 4.201 2.275 ( -10.980 0.877 0.000) 11.015 2.907 ( 7.488 12.439 -0.000) 14.519 2.974 ( 19.846 -0.832 -0.000) 19.863 3.902 ( 3.835 -8.550 -0.000) 9.370 4.398 ( -3.248 -8.008 -0.000) 8.641 4.946 ( -4.210 -1.192 0.000) 4.376 5.511 ( -10.903 -4.233 0.000) 11.696 6.378 ( 19.178 -6.593 -0.000) 20.280 7.060 ( 8.810 4.449 -0.000) 9.869 7.317 ( 4.064 -16.717 -0.000) 17.204 7.692 ( 2.641 4.304 -0.000) 5.050 8.336 ( 1.280 8.027 0.000) 8.128 8.529 ( -9.194 -16.878 0.000) 19.219 9.127 ( -13.588 7.972 0.000) 15.754 9.592 ( 9.965 -0.733 -0.000) 9.992 9.840 ( 5.674 1.517 -0.000) 5.873 9.860 ( 26.265 -8.451 -0.000) 27.591 10.749 ( -2.650 -8.125 -0.000) 8.546 10.806 ( -0.752 14.977 0.000) 14.996 11.569 ( 16.672 1.091 -0.000) 16.707 12.025 ( 0.466 -2.419 -0.000) 2.463 15.922 ( 6.484 -2.861 -0.000) 7.087 16.449 ( 1.623 -11.747 -0.000) 11.858 ======================= Grid point 283 (105/126) ======================= q-point: (-0.77 -0.23 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.114 ( -4.669 0.695 0.000) 4.721 2.123 ( -5.715 0.286 0.000) 5.722 3.242 ( 16.741 -8.070 -0.000) 18.585 3.276 ( 10.221 5.317 -0.000) 11.521 3.749 ( 4.755 -12.553 -0.000) 13.423 4.122 ( -4.074 -11.606 -0.000) 12.300 4.915 ( 4.291 -0.798 -0.000) 4.364 5.237 ( -4.438 -7.217 0.000) 8.472 6.579 ( 20.162 -12.535 -0.000) 23.741 7.003 ( 5.925 -21.688 -0.000) 22.483 7.339 ( 12.493 0.066 -0.000) 12.493 7.741 ( 1.735 -7.274 -0.000) 7.478 8.267 ( -4.630 7.504 0.000) 8.817 8.564 ( -1.543 11.754 0.000) 11.855 8.933 ( -11.589 2.121 0.000) 11.782 9.377 ( -6.210 -11.051 0.000) 12.676 10.004 ( 5.578 4.526 -0.000) 7.183 10.470 ( -0.253 -5.523 -0.000) 5.529 10.712 ( 43.144 -4.638 -0.000) 43.393 11.147 ( 8.429 9.377 -0.000) 12.608 11.832 ( 12.351 -6.015 -0.000) 13.738 11.939 ( -2.241 -4.583 0.000) 5.101 15.918 ( 14.880 -16.567 -0.000) 22.269 16.195 ( 6.304 -21.013 -0.000) 21.938 ======================= Grid point 285 (106/126) ======================= q-point: ( 0.23 0.77 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.069 ( -2.217 2.217 0.000) 3.136 2.069 ( -2.217 2.217 0.000) 3.136 3.360 ( 10.210 -10.692 0.000) 14.784 3.360 ( 10.692 -10.210 0.000) 14.784 3.823 ( 1.332 -8.787 0.000) 8.888 3.823 ( 8.787 -1.332 0.000) 8.888 5.045 ( 2.711 -5.429 0.000) 6.068 5.045 ( 5.429 -2.711 0.000) 6.068 6.738 ( 11.111 -20.152 -0.000) 23.012 6.738 ( 20.152 -11.111 -0.000) 23.012 7.561 ( 3.512 -9.733 -0.000) 10.347 7.561 ( 9.733 -3.512 0.000) 10.347 8.484 ( -17.297 3.430 0.000) 17.634 8.484 ( -3.430 17.297 0.000) 17.634 9.036 ( -4.522 -6.802 0.000) 8.168 9.036 ( 6.802 4.522 0.000) 8.168 10.232 ( -2.658 -2.557 0.000) 3.688 10.232 ( 2.557 2.658 0.000) 3.688 11.313 ( 10.709 -18.601 -0.000) 21.464 11.313 ( 18.601 -10.709 -0.000) 21.464 11.829 ( 4.370 -4.374 -0.000) 6.183 11.829 ( 4.374 -4.370 -0.000) 6.183 15.958 ( 17.571 -20.225 -0.000) 26.792 15.958 ( 20.225 -17.571 -0.000) 26.792 ======================= Grid point 317 (107/126) ======================= q-point: (-0.35 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( -0.000 7.375 -22.487) 23.666 1.654 ( -0.000 -12.088 -20.292) 23.619 2.501 ( -0.000 -27.715 -23.587) 36.393 3.026 ( 0.000 5.605 4.432) 7.145 3.224 ( 0.000 -6.411 8.303) 10.491 3.265 ( -0.000 -2.353 -5.553) 6.031 3.413 ( 0.000 -14.178 0.838) 14.202 5.238 ( 0.000 -1.199 22.888) 22.920 5.733 ( 0.000 -4.308 8.772) 9.773 5.839 ( 0.000 -14.241 10.356) 17.609 7.018 ( -0.000 0.154 -7.261) 7.263 7.088 ( -0.000 -6.732 -6.978) 9.696 8.907 ( 0.000 -3.618 -1.727) 4.009 8.914 ( -0.000 -2.006 -2.238) 3.006 9.096 ( -0.000 6.813 -5.962) 9.054 9.177 ( -0.000 -2.635 -5.360) 5.973 9.839 ( 0.000 7.536 11.938) 14.118 9.956 ( 0.000 0.663 12.049) 12.067 10.241 ( 0.000 -9.029 7.301) 11.611 10.904 ( 0.000 -2.148 23.499) 23.597 11.672 ( -0.000 2.108 -4.139) 4.645 11.733 ( -0.000 -4.191 -3.670) 5.570 13.771 ( -0.000 -14.215 -22.077) 26.258 15.147 ( 0.000 -17.042 15.983) 23.365 ======================= Grid point 328 (108/126) ======================= q-point: (-0.54 -0.26 0.26) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.783 ( -0.000 -3.568 -24.724) 24.981 2.476 ( -0.000 -11.785 -7.866) 14.169 2.689 ( 0.000 4.118 11.488) 12.204 3.249 ( 0.000 -2.563 13.133) 13.381 3.481 ( 0.000 -12.004 4.654) 12.874 3.837 ( -0.000 -14.889 -11.167) 18.611 4.387 ( 0.000 -23.101 -9.279) 24.894 5.219 ( 0.000 -16.664 12.039) 20.558 5.871 ( 0.000 -7.869 4.189) 8.915 6.457 ( 0.000 -23.762 6.703) 24.690 7.079 ( -0.000 2.206 -3.304) 3.973 7.557 ( 0.000 -10.234 -3.055) 10.680 8.548 ( -0.000 15.807 -0.750) 15.825 8.772 ( -0.000 8.667 2.375) 8.987 9.213 ( 0.000 -8.416 -3.395) 9.075 9.432 ( -0.000 -4.141 -3.911) 5.696 9.584 ( -0.000 9.067 -6.321) 11.053 9.733 ( 0.000 -1.100 9.315) 9.380 10.583 ( 0.000 -7.476 12.252) 14.353 10.920 ( 0.000 -9.482 -3.540) 10.121 11.571 ( -0.000 5.587 -1.770) 5.860 11.918 ( -0.000 -1.768 -1.327) 2.210 15.051 ( 0.000 -30.958 -7.861) 31.941 15.717 ( 0.000 -24.642 9.762) 26.505 ======================= Grid point 329 (109/126) ======================= q-point: (-0.54 -0.26 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 605 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.733 ( -3.170 1.908 -24.570) 24.847 2.339 ( 10.396 -12.689 -14.152) 21.665 2.736 ( -2.337 3.528 17.885) 18.379 3.091 ( 2.229 -15.800 10.657) 19.188 3.329 ( 6.248 -4.163 -3.913) 8.466 3.619 ( 4.575 -12.915 0.029) 13.701 4.062 ( 11.870 -19.934 -20.852) 31.194 4.970 ( 4.749 -11.410 20.869) 24.254 5.840 ( 11.697 -7.634 4.517) 14.680 6.055 ( 4.001 -20.224 6.415) 21.591 7.160 ( 4.466 0.682 -4.523) 6.393 7.358 ( 0.732 -9.418 -1.974) 9.650 8.903 ( -0.022 18.941 -1.573) 19.006 8.928 ( 2.023 5.462 -0.344) 5.835 9.093 ( 0.787 -7.589 -0.800) 7.672 9.265 ( -13.259 -2.082 -2.097) 13.585 9.695 ( 9.670 -0.767 -9.271) 13.418 10.015 ( 21.652 3.009 5.292) 22.491 10.453 ( -0.115 -7.246 7.994) 10.790 10.619 ( 1.921 -22.800 11.775) 25.733 11.685 ( 1.575 2.926 -2.859) 4.384 11.848 ( -1.495 -2.653 -0.321) 3.062 14.618 ( 11.762 -22.667 -15.391) 29.816 15.290 ( 6.749 -21.744 15.928) 27.786 ======================= Grid point 339 (110/126) ======================= q-point: ( 0.27 -0.27 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.231 ( -0.000 1.344 0.000) 1.344 2.464 ( 0.000 -3.373 -0.000) 3.373 2.691 ( -0.000 3.933 0.000) 3.933 2.831 ( -0.000 12.714 0.000) 12.714 3.862 ( 0.000 -7.096 -0.000) 7.096 4.431 ( 0.000 -8.061 -0.000) 8.061 4.995 ( 0.000 -4.189 -0.000) 4.189 5.669 ( 0.000 -4.416 -0.000) 4.416 6.136 ( 0.000 -7.286 -0.000) 7.286 6.964 ( -0.000 5.022 0.000) 5.022 7.277 ( 0.000 -16.915 -0.000) 16.915 7.668 ( -0.000 5.260 0.000) 5.260 8.324 ( -0.000 7.969 0.000) 7.969 8.631 ( 0.000 -20.994 -0.000) 20.994 9.290 ( -0.000 10.935 0.000) 10.935 9.317 ( -0.000 4.611 0.000) 4.611 9.744 ( 0.000 -10.869 -0.000) 10.869 9.756 ( 0.000 -0.369 -0.000) 0.369 10.774 ( 0.000 -8.635 -0.000) 8.635 10.846 ( -0.000 12.270 0.000) 12.270 11.372 ( -0.000 4.058 0.000) 4.058 12.019 ( 0.000 -1.773 -0.000) 1.773 15.859 ( 0.000 -3.158 -0.000) 3.158 16.436 ( 0.000 -11.567 -0.000) 11.567 ======================= Grid point 340 (111/126) ======================= q-point: (-0.73 -0.27 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.204 ( -3.901 0.376 0.000) 3.919 2.262 ( -8.414 -1.563 0.000) 8.558 2.906 ( 16.605 -6.025 -0.000) 17.664 3.104 ( 6.719 7.434 -0.000) 10.020 3.691 ( 1.484 -12.504 -0.000) 12.592 4.192 ( -2.803 -12.628 -0.000) 12.936 4.845 ( 2.622 -8.813 -0.000) 9.195 5.356 ( -7.519 -11.820 0.000) 14.009 6.197 ( 17.683 -11.145 -0.000) 20.902 6.904 ( 3.788 -23.575 -0.000) 23.877 7.133 ( 8.057 2.617 -0.000) 8.471 7.723 ( 0.181 -3.447 -0.000) 3.452 8.347 ( -3.339 1.069 0.000) 3.506 8.543 ( 1.448 11.929 0.000) 12.017 9.249 ( -17.338 4.489 0.000) 17.910 9.491 ( -4.822 -9.547 0.000) 10.695 9.782 ( 38.038 0.266 -0.000) 38.039 9.861 ( 9.145 1.071 -0.000) 9.208 10.578 ( -1.921 -9.300 -0.000) 9.497 11.042 ( 2.321 7.735 0.000) 8.076 11.594 ( 10.891 1.280 -0.000) 10.966 11.968 ( -0.793 -3.157 -0.000) 3.255 15.696 ( 7.744 -19.311 -0.000) 20.806 16.125 ( 1.448 -21.431 -0.000) 21.480 ======================= Grid point 342 (112/126) ======================= q-point: (-0.73 -0.27 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.131 ( -4.245 0.995 0.000) 4.360 2.132 ( -4.021 1.232 0.000) 4.205 3.067 ( 16.296 -9.045 -0.000) 18.638 3.225 ( 5.242 -11.508 -0.000) 12.646 3.602 ( 9.963 -1.271 -0.000) 10.044 3.876 ( -2.715 -13.431 -0.000) 13.702 4.849 ( 11.458 -5.433 -0.000) 12.681 5.039 ( 0.232 -13.215 -0.000) 13.218 6.328 ( 20.468 -12.437 -0.000) 23.950 6.552 ( 8.247 -23.531 -0.000) 24.934 7.342 ( 10.320 0.248 -0.000) 10.323 7.552 ( -0.433 -10.620 -0.000) 10.629 8.528 ( -1.377 17.457 0.000) 17.511 8.779 ( -6.038 9.338 0.000) 11.120 8.972 ( -8.822 2.387 0.000) 9.139 9.181 ( -7.223 -8.845 0.000) 11.420 10.088 ( 8.429 4.142 -0.000) 9.391 10.337 ( -4.135 -8.100 0.000) 9.094 10.634 ( 44.130 -3.157 -0.000) 44.243 11.139 ( 7.734 -14.384 -0.000) 16.331 11.733 ( 5.299 -1.298 -0.000) 5.456 11.854 ( -3.311 -4.103 0.000) 5.272 15.540 ( 19.238 -19.942 -0.000) 27.709 15.725 ( 8.139 -26.245 -0.000) 27.478 ======================= Grid point 376 (113/126) ======================= q-point: (-0.30 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.528 ( -0.000 -0.000 -22.155) 22.155 1.528 ( -0.000 -0.000 -22.155) 22.155 2.192 ( -0.000 -0.000 -30.017) 30.017 3.131 ( 0.000 0.000 0.854) 0.854 3.159 ( 0.000 0.000 8.483) 8.483 3.159 ( 0.000 0.000 8.483) 8.483 3.308 ( -0.000 -0.000 -4.865) 4.865 5.230 ( 0.000 0.000 25.235) 25.235 5.690 ( 0.000 0.000 8.869) 8.869 5.690 ( 0.000 0.000 8.869) 8.869 7.019 ( -0.000 -0.000 -7.397) 7.397 7.019 ( -0.000 -0.000 -7.397) 7.397 8.871 ( -0.000 -0.000 -1.354) 1.354 8.871 ( -0.000 -0.000 -1.354) 1.354 9.151 ( -0.000 -0.000 -5.758) 5.758 9.151 ( -0.000 -0.000 -5.758) 5.758 9.962 ( 0.000 0.000 12.318) 12.318 9.962 ( 0.000 0.000 12.318) 12.318 10.113 ( 0.000 0.000 14.790) 14.790 10.889 ( 0.000 0.000 22.383) 22.383 11.693 ( -0.000 -0.000 -4.271) 4.271 11.693 ( -0.000 -0.000 -4.271) 4.271 13.635 ( -0.000 -0.000 -24.026) 24.026 14.966 ( 0.000 0.000 11.649) 11.649 ======================= Grid point 387 (114/126) ======================= q-point: (-0.49 -0.31 0.31) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.774 ( -0.000 2.664 -26.315) 26.450 2.219 ( -0.000 -13.680 -11.267) 17.723 2.756 ( 0.000 2.489 16.972) 17.154 3.102 ( 0.000 -12.112 2.874) 12.448 3.250 ( 0.000 -11.151 6.523) 12.918 3.562 ( 0.000 -13.095 -7.137) 14.914 3.941 ( -0.000 -20.940 -18.216) 27.754 4.923 ( 0.000 -12.781 21.448) 24.967 5.721 ( 0.000 -7.211 4.653) 8.582 6.018 ( 0.000 -20.568 6.754) 21.649 7.111 ( -0.000 1.105 -3.733) 3.893 7.354 ( 0.000 -9.944 -3.423) 10.517 8.903 ( -0.000 11.598 -1.555) 11.702 8.908 ( -0.000 12.066 -0.011) 12.066 9.049 ( 0.000 -7.651 -1.537) 7.804 9.358 ( -0.000 -3.448 -7.160) 7.947 9.723 ( -0.000 4.412 -6.261) 7.659 9.725 ( 0.000 0.082 11.223) 11.223 10.456 ( 0.000 -7.722 6.762) 10.264 10.601 ( 0.000 -19.357 10.961) 22.245 11.669 ( -0.000 4.294 -2.113) 4.786 11.863 ( 0.000 -3.736 -1.008) 3.869 14.500 ( -0.000 -23.527 -14.869) 27.832 15.228 ( 0.000 -23.914 15.070) 28.267 ======================= Grid point 388 (115/126) ======================= q-point: (-0.49 -0.31 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 336 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.799 ( -3.865 3.865 -22.512) 23.166 2.110 ( 10.299 -10.299 -14.944) 20.867 2.818 ( -4.103 4.103 13.962) 15.120 2.819 ( 9.057 -9.057 5.346) 13.880 3.220 ( 7.561 -7.561 -3.483) 11.245 3.385 ( 9.915 -9.915 4.370) 14.687 3.747 ( 11.152 -11.152 -25.134) 29.672 4.798 ( 5.917 -5.917 27.178) 28.437 5.714 ( 7.541 -7.541 4.714) 11.661 5.741 ( 8.832 -8.832 6.109) 13.904 7.159 ( 1.496 -1.496 -5.091) 5.513 7.214 ( 4.075 -4.075 -2.325) 6.214 8.968 ( 1.988 -1.988 -1.135) 3.032 8.982 ( 3.425 -3.425 -0.122) 4.845 9.190 ( -5.130 5.130 -6.246) 9.573 9.258 ( -4.712 4.712 -2.212) 7.022 9.648 ( 2.160 -2.160 -5.288) 6.107 9.983 ( 13.124 -13.124 8.418) 20.379 10.141 ( 6.063 -6.063 3.545) 9.279 10.469 ( 0.361 -0.361 21.841) 21.847 11.724 ( -1.092 1.092 -4.192) 4.467 11.805 ( 1.561 -1.561 -0.201) 2.217 14.282 ( 11.854 -11.854 -19.266) 25.538 14.958 ( 11.402 -11.402 17.111) 23.512 ======================= Grid point 398 (116/126) ======================= q-point: (-0.68 -0.32 0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.245 ( -0.000 0.177 0.000) 0.177 2.391 ( 0.000 -3.603 -0.000) 3.603 2.690 ( 0.000 -3.821 -0.000) 3.821 3.036 ( -0.000 8.109 0.000) 8.109 3.679 ( 0.000 -11.386 -0.000) 11.386 4.221 ( 0.000 -13.048 -0.000) 13.048 4.819 ( 0.000 -13.287 -0.000) 13.287 5.463 ( 0.000 -16.244 -0.000) 16.244 5.988 ( 0.000 -7.882 -0.000) 7.882 6.866 ( 0.000 -23.734 -0.000) 23.734 7.050 ( -0.000 3.786 0.000) 3.786 7.724 ( 0.000 -1.964 -0.000) 1.964 8.384 ( 0.000 -1.691 -0.000) 1.691 8.529 ( -0.000 11.772 0.000) 11.772 9.375 ( 0.000 -0.239 -0.000) 0.239 9.490 ( -0.000 9.707 0.000) 9.707 9.543 ( 0.000 -7.899 -0.000) 7.899 9.706 ( 0.000 -4.397 -0.000) 4.397 10.596 ( 0.000 -9.515 -0.000) 9.515 11.030 ( -0.000 5.127 0.000) 5.127 11.472 ( -0.000 5.872 0.000) 5.872 11.975 ( 0.000 -2.478 -0.000) 2.478 15.620 ( 0.000 -20.377 -0.000) 20.377 16.115 ( 0.000 -21.496 -0.000) 21.496 ======================= Grid point 400 (117/126) ======================= q-point: (-0.68 -0.32 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 363 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.208 ( -3.189 0.078 0.000) 3.190 2.237 ( -6.630 -0.548 0.000) 6.653 2.753 ( 15.166 -9.025 -0.000) 17.648 3.156 ( 2.190 -4.200 -0.000) 4.736 3.463 ( 3.916 -8.683 -0.000) 9.525 3.919 ( -1.596 -15.176 -0.000) 15.259 4.627 ( 10.092 -12.627 -0.000) 16.164 5.051 ( -1.385 -19.145 -0.000) 19.195 5.979 ( 14.115 -10.588 -0.000) 17.644 6.431 ( 4.058 -24.107 -0.000) 24.446 7.175 ( 6.342 1.771 -0.000) 6.585 7.571 ( -1.235 -10.118 -0.000) 10.193 8.547 ( -0.734 16.712 0.000) 16.728 8.767 ( 1.874 10.408 0.000) 10.576 9.284 ( -2.087 -10.552 -0.000) 10.756 9.301 ( -18.673 0.854 0.000) 18.693 9.811 ( 33.887 1.829 -0.000) 33.936 9.898 ( 11.212 3.073 -0.000) 11.626 10.397 ( -1.931 -8.883 -0.000) 9.090 11.023 ( 4.054 -11.949 -0.000) 12.618 11.634 ( 4.324 3.431 -0.000) 5.520 11.907 ( -1.900 -3.093 0.000) 3.630 15.242 ( 10.696 -24.671 -0.000) 26.889 15.632 ( 2.154 -28.317 -0.000) 28.399 ======================= Grid point 402 (118/126) ======================= q-point: ( 0.32 0.68 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.168 ( -2.552 2.552 0.000) 3.609 2.168 ( -2.552 2.552 0.000) 3.609 2.927 ( 8.534 -12.716 0.000) 15.314 2.927 ( 12.716 -8.534 0.000) 15.314 3.612 ( 1.546 -11.053 0.000) 11.161 3.612 ( 11.053 -1.546 0.000) 11.161 4.731 ( 10.143 -13.427 0.000) 16.827 4.731 ( 13.427 -10.143 0.000) 16.827 6.118 ( 9.146 -19.734 -0.000) 21.751 6.118 ( 19.734 -9.146 -0.000) 21.751 7.354 ( 0.382 -7.990 0.000) 7.999 7.354 ( 7.990 -0.382 0.000) 7.999 8.894 ( -17.416 2.640 0.000) 17.615 8.894 ( -2.640 17.416 0.000) 17.615 9.045 ( -4.029 -2.737 0.000) 4.871 9.045 ( 2.737 4.029 0.000) 4.871 10.162 ( 1.321 -5.367 0.000) 5.527 10.162 ( 5.367 -1.321 0.000) 5.527 10.590 ( 1.631 -37.235 -0.000) 37.270 10.590 ( 37.235 -1.631 -0.000) 37.270 11.779 ( -3.158 -2.735 0.000) 4.178 11.779 ( 2.735 3.158 0.000) 4.178 15.219 ( 15.781 -20.431 -0.000) 25.816 15.219 ( 20.431 -15.781 -0.000) 25.816 ======================= Grid point 447 (119/126) ======================= q-point: (-0.45 -0.35 0.35) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 330 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.853 ( -0.000 3.717 -21.029) 21.355 1.981 ( -0.000 -9.646 -13.731) 16.780 2.721 ( 0.000 -7.423 3.371) 8.152 2.927 ( 0.000 -0.579 1.084) 1.229 3.069 ( 0.000 -6.895 7.502) 10.189 3.292 ( 0.000 -14.905 2.080) 15.050 3.641 ( -0.000 -9.089 -23.797) 25.473 4.741 ( 0.000 -5.850 29.173) 29.754 5.603 ( 0.000 -4.472 4.861) 6.606 5.686 ( 0.000 -12.589 5.680) 13.811 7.125 ( -0.000 0.379 -3.989) 4.007 7.192 ( -0.000 -6.234 -3.857) 7.331 8.932 ( 0.000 -4.183 -0.850) 4.268 8.935 ( 0.000 -1.770 -0.461) 1.829 9.210 ( -0.000 9.939 -5.235) 11.234 9.303 ( -0.000 -2.035 -7.942) 8.199 9.729 ( 0.000 0.262 11.691) 11.694 9.737 ( 0.000 -1.842 -0.572) 1.929 10.127 ( 0.000 -15.222 3.896) 15.712 10.471 ( 0.000 -0.400 21.368) 21.371 11.734 ( -0.000 2.300 -2.315) 3.264 11.790 ( -0.000 -3.189 -2.180) 3.863 14.164 ( -0.000 -11.291 -19.688) 22.696 14.850 ( 0.000 -13.671 16.056) 21.088 ======================= Grid point 458 (120/126) ======================= q-point: (-0.64 -0.36 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.240 ( 0.000 -0.709 -0.000) 0.709 2.346 ( 0.000 -0.423 -0.000) 0.423 2.554 ( 0.000 -9.754 -0.000) 9.754 3.134 ( -0.000 1.480 0.000) 1.480 3.433 ( 0.000 -13.325 -0.000) 13.325 3.935 ( 0.000 -16.049 -0.000) 16.049 4.516 ( 0.000 -16.380 -0.000) 16.380 5.071 ( 0.000 -22.880 -0.000) 22.880 5.830 ( 0.000 -8.175 -0.000) 8.175 6.392 ( 0.000 -24.144 -0.000) 24.144 7.111 ( -0.000 2.460 0.000) 2.460 7.586 ( 0.000 -10.084 -0.000) 10.084 8.556 ( -0.000 16.368 0.000) 16.368 8.748 ( -0.000 10.018 0.000) 10.018 9.246 ( 0.000 -9.984 -0.000) 9.984 9.509 ( -0.000 1.665 0.000) 1.665 9.604 ( 0.000 -5.615 -0.000) 5.615 9.674 ( -0.000 9.194 0.000) 9.194 10.415 ( 0.000 -8.661 -0.000) 8.661 10.983 ( 0.000 -11.460 -0.000) 11.460 11.588 ( -0.000 5.789 0.000) 5.789 11.926 ( 0.000 -2.608 -0.000) 2.608 15.137 ( 0.000 -26.627 -0.000) 26.627 15.615 ( 0.000 -28.914 -0.000) 28.914 ======================= Grid point 460 (121/126) ======================= q-point: (-0.64 -0.36 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.205 ( -0.882 -0.562 0.000) 1.046 2.236 ( -4.485 -0.765 0.000) 4.550 2.606 ( 14.977 -3.697 -0.000) 15.427 2.940 ( -5.804 -14.755 -0.000) 15.856 3.368 ( 11.815 -3.368 -0.000) 12.285 3.613 ( 0.354 -15.925 -0.000) 15.929 4.399 ( 14.612 -9.742 -0.000) 17.562 4.642 ( 3.021 -21.619 -0.000) 21.829 5.797 ( 11.999 -7.932 -0.000) 14.384 5.993 ( 4.177 -20.090 -0.000) 20.520 7.204 ( 5.653 1.193 -0.000) 5.777 7.375 ( -1.036 -9.436 -0.000) 9.492 8.918 ( -0.566 19.770 0.000) 19.778 8.930 ( 2.902 5.931 -0.000) 6.603 9.101 ( 0.140 -7.953 -0.000) 7.954 9.292 ( -16.827 -1.342 0.000) 16.880 9.836 ( 29.879 0.378 -0.000) 29.881 9.970 ( 9.856 3.131 -0.000) 10.341 10.247 ( -1.695 -6.114 -0.000) 6.345 10.574 ( 0.358 -31.133 -0.000) 31.135 11.717 ( 2.627 4.353 -0.000) 5.085 11.846 ( -2.505 -3.193 0.000) 4.059 14.831 ( 14.417 -15.922 -0.000) 21.479 15.074 ( 3.782 -27.350 -0.000) 27.610 ======================= Grid point 508 (122/126) ======================= q-point: (-0.40 -0.40 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.881 ( -0.000 -0.000 -14.689) 14.689 1.881 ( -0.000 -0.000 -14.689) 14.689 2.635 ( -0.000 -0.000 -17.415) 17.415 2.999 ( 0.000 0.000 7.770) 7.770 2.999 ( 0.000 0.000 7.770) 7.770 3.063 ( 0.000 0.000 6.502) 6.502 3.559 ( -0.000 -0.000 -22.107) 22.107 4.686 ( 0.000 0.000 31.802) 31.802 5.558 ( 0.000 0.000 4.919) 4.919 5.558 ( 0.000 0.000 4.919) 4.919 7.128 ( -0.000 -0.000 -4.076) 4.076 7.128 ( -0.000 -0.000 -4.076) 4.076 8.891 ( -0.000 -0.000 -0.672) 0.672 8.891 ( -0.000 -0.000 -0.672) 0.672 9.283 ( -0.000 -0.000 -8.055) 8.055 9.283 ( -0.000 -0.000 -8.055) 8.055 9.732 ( 0.000 0.000 11.764) 11.764 9.732 ( 0.000 0.000 11.764) 11.764 9.987 ( -0.000 -0.000 -1.205) 1.205 10.473 ( 0.000 0.000 21.001) 21.001 11.756 ( -0.000 -0.000 -2.383) 2.383 11.756 ( -0.000 -0.000 -2.383) 2.383 14.053 ( -0.000 -0.000 -20.598) 20.598 14.717 ( 0.000 0.000 14.828) 14.828 ======================= Grid point 521 (123/126) ======================= q-point: (-0.59 -0.41 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.210 ( 0.000 -2.858 -0.000) 2.858 2.334 ( 0.000 -12.029 -0.000) 12.029 2.397 ( -0.000 6.031 0.000) 6.031 3.083 ( 0.000 -6.303 -0.000) 6.303 3.181 ( 0.000 -12.045 -0.000) 12.045 3.608 ( 0.000 -17.239 -0.000) 17.239 4.241 ( 0.000 -10.650 -0.000) 10.650 4.613 ( 0.000 -22.928 -0.000) 22.928 5.676 ( 0.000 -7.363 -0.000) 7.363 5.953 ( 0.000 -20.220 -0.000) 20.220 7.147 ( -0.000 1.272 0.000) 1.272 7.386 ( 0.000 -9.716 -0.000) 9.716 8.900 ( -0.000 5.269 0.000) 5.269 8.925 ( -0.000 19.739 0.000) 19.739 9.063 ( 0.000 -8.169 -0.000) 8.169 9.501 ( 0.000 -4.669 -0.000) 4.669 9.544 ( -0.000 1.595 0.000) 1.595 9.834 ( -0.000 6.220 0.000) 6.220 10.268 ( 0.000 -6.276 -0.000) 6.276 10.572 ( 0.000 -28.642 -0.000) 28.642 11.689 ( -0.000 4.425 0.000) 4.425 11.871 ( 0.000 -3.035 -0.000) 3.035 14.687 ( 0.000 -17.641 -0.000) 17.641 15.042 ( 0.000 -28.219 -0.000) 28.219 ======================= Grid point 523 (124/126) ======================= q-point: ( 0.41 0.59 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.170 ( 3.930 -4.028 0.000) 5.627 2.170 ( 4.028 -3.930 0.000) 5.627 2.682 ( -10.112 -9.117 0.000) 13.615 2.682 ( 9.117 10.112 0.000) 13.615 3.299 ( 4.441 -15.346 -0.000) 15.976 3.299 ( 15.346 -4.441 -0.000) 15.976 4.267 ( 8.483 -10.637 0.000) 13.605 4.267 ( 10.637 -8.483 0.000) 13.605 5.676 ( 4.447 -11.728 -0.000) 12.542 5.676 ( 11.728 -4.447 -0.000) 12.542 7.222 ( -0.341 -5.513 -0.000) 5.523 7.222 ( 5.513 0.341 -0.000) 5.523 8.981 ( 1.096 -4.179 -0.000) 4.320 8.981 ( 4.179 -1.096 -0.000) 4.320 9.267 ( -14.523 -0.603 0.000) 14.536 9.267 ( 0.603 14.523 0.000) 14.536 9.815 ( 5.392 -19.037 0.000) 19.786 9.815 ( 19.037 -5.392 -0.000) 19.786 10.167 ( 2.230 -2.233 0.000) 3.155 10.167 ( 2.233 -2.230 0.000) 3.155 11.786 ( -1.895 -2.120 0.000) 2.843 11.786 ( 2.120 1.895 0.000) 2.843 14.631 ( 9.356 -12.708 0.000) 15.780 14.631 ( 12.708 -9.356 0.000) 15.780 ======================= Grid point 583 (125/126) ======================= q-point: (-0.55 -0.45 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.115 ( 0.000 -6.425 -0.000) 6.425 2.122 ( 0.000 -8.691 -0.000) 8.691 2.588 ( -0.000 13.489 0.000) 13.489 2.948 ( 0.000 -5.632 -0.000) 5.632 2.987 ( 0.000 -7.262 -0.000) 7.262 3.264 ( 0.000 -18.207 -0.000) 18.207 4.110 ( 0.000 -3.430 -0.000) 3.430 4.231 ( 0.000 -14.844 -0.000) 14.844 5.557 ( 0.000 -4.531 -0.000) 4.531 5.632 ( 0.000 -11.982 -0.000) 11.982 7.163 ( -0.000 0.464 0.000) 0.464 7.228 ( 0.000 -6.031 -0.000) 6.031 8.939 ( 0.000 -1.442 -0.000) 1.442 8.940 ( 0.000 -4.359 -0.000) 4.359 9.264 ( -0.000 13.543 0.000) 13.543 9.429 ( 0.000 -2.553 -0.000) 2.553 9.568 ( -0.000 0.823 0.000) 0.823 9.775 ( 0.000 -15.661 -0.000) 15.661 10.150 ( 0.000 -5.822 -0.000) 5.822 10.173 ( 0.000 -3.503 -0.000) 3.503 11.756 ( -0.000 2.366 0.000) 2.366 11.811 ( 0.000 -2.849 -0.000) 2.849 14.464 ( 0.000 -6.068 -0.000) 6.068 14.584 ( 0.000 -17.212 -0.000) 17.212 ======================= Grid point 646 (126/126) ======================= q-point: ( 0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 3.35e-04 3.35e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.032 ( -0.000 -0.000 -0.000) 0.000 2.032 ( -0.000 -0.000 -0.000) 0.000 2.894 ( -0.000 -0.000 -11.223) 11.223 2.894 ( 0.000 0.000 11.223) 11.223 2.914 ( -0.000 -0.000 -0.000) 0.000 2.914 ( -0.000 -0.000 -0.000) 0.000 4.081 ( -0.000 -0.000 -31.518) 31.518 4.081 ( 0.000 0.000 31.518) 31.518 5.511 ( -0.000 -0.000 -0.000) 0.000 5.511 ( -0.000 -0.000 -0.000) 0.000 7.167 ( -0.000 -0.000 -0.000) 0.000 7.167 ( -0.000 -0.000 -0.000) 0.000 8.897 ( -0.000 -0.000 -0.000) 0.000 8.897 ( -0.000 -0.000 -0.000) 0.000 9.404 ( -0.000 -0.000 -0.000) 0.000 9.404 ( -0.000 -0.000 -0.000) 0.000 9.576 ( -0.000 -0.000 -0.000) 0.000 9.576 ( -0.000 -0.000 -0.000) 0.000 10.137 ( -0.000 -0.000 -13.901) 13.901 10.137 ( 0.000 0.000 13.901) 13.901 11.779 ( -0.000 -0.000 -0.000) 0.000 11.779 ( -0.000 -0.000 -0.000) 0.000 14.411 ( -0.000 -0.000 -17.675) 17.675 14.411 ( 0.000 0.000 17.675) 17.675 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/29040 10.0 752.815 752.815 1267.350 0.000 0.000 -0.000 3/29040 20.0 249.821 249.821 219.017 0.000 0.000 -0.000 3/29040 30.0 120.484 120.484 104.049 0.000 0.000 -0.000 3/29040 40.0 79.772 79.772 70.397 0.000 0.000 -0.000 3/29040 50.0 59.577 59.577 53.534 0.000 0.000 -0.000 3/29040 60.0 47.099 47.099 42.847 0.000 0.000 -0.000 3/29040 70.0 38.544 38.544 35.323 0.000 0.000 -0.000 3/29040 80.0 32.352 32.352 29.754 0.000 0.000 -0.000 3/29040 90.0 27.717 27.717 25.514 0.000 0.000 -0.000 3/29040 100.0 24.157 24.157 22.219 0.000 0.000 -0.000 3/29040 110.0 21.364 21.364 19.613 0.000 0.000 -0.000 3/29040 120.0 19.128 19.128 17.518 0.000 0.000 -0.000 3/29040 130.0 17.308 17.308 15.809 0.000 0.000 -0.000 3/29040 140.0 15.803 15.803 14.395 0.000 0.000 -0.000 3/29040 150.0 14.540 14.540 13.209 0.000 0.000 -0.000 3/29040 160.0 13.466 13.466 12.203 0.000 0.000 -0.000 3/29040 170.0 12.543 12.543 11.339 0.000 0.000 -0.000 3/29040 180.0 11.742 11.742 10.591 0.000 0.000 -0.000 3/29040 190.0 11.040 11.040 9.937 0.000 0.000 -0.000 3/29040 200.0 10.420 10.420 9.361 0.000 0.000 -0.000 3/29040 210.0 9.868 9.868 8.849 0.000 0.000 -0.000 3/29040 220.0 9.373 9.373 8.392 0.000 0.000 -0.000 3/29040 230.0 8.927 8.927 7.981 0.000 0.000 -0.000 3/29040 240.0 8.523 8.523 7.609 0.000 0.000 -0.000 3/29040 250.0 8.156 8.156 7.272 0.000 0.000 -0.000 3/29040 260.0 7.819 7.819 6.964 0.000 0.000 -0.000 3/29040 270.0 7.511 7.511 6.681 0.000 0.000 -0.000 3/29040 280.0 7.226 7.226 6.422 0.000 0.000 -0.000 3/29040 290.0 6.963 6.963 6.182 0.000 0.000 -0.000 3/29040 300.0 6.718 6.718 5.960 0.000 0.000 -0.000 3/29040 310.0 6.491 6.491 5.754 0.000 0.000 -0.000 3/29040 320.0 6.279 6.279 5.562 0.000 0.000 -0.000 3/29040 330.0 6.081 6.081 5.383 0.000 0.000 -0.000 3/29040 340.0 5.895 5.895 5.215 0.000 0.000 -0.000 3/29040 350.0 5.721 5.721 5.057 0.000 0.000 -0.000 3/29040 360.0 5.556 5.556 4.909 0.000 0.000 -0.000 3/29040 370.0 5.401 5.401 4.770 0.000 0.000 -0.000 3/29040 380.0 5.255 5.255 4.638 0.000 0.000 -0.000 3/29040 390.0 5.117 5.117 4.514 0.000 0.000 -0.000 3/29040 400.0 4.985 4.985 4.397 0.000 0.000 -0.000 3/29040 410.0 4.861 4.861 4.285 0.000 0.000 -0.000 3/29040 420.0 4.742 4.742 4.179 0.000 0.000 -0.000 3/29040 430.0 4.630 4.630 4.078 0.000 0.000 -0.000 3/29040 440.0 4.522 4.522 3.982 0.000 0.000 -0.000 3/29040 450.0 4.420 4.420 3.891 0.000 0.000 -0.000 3/29040 460.0 4.322 4.322 3.804 0.000 0.000 -0.000 3/29040 470.0 4.229 4.229 3.720 0.000 0.000 -0.000 3/29040 480.0 4.139 4.139 3.641 0.000 0.000 -0.000 3/29040 490.0 4.053 4.053 3.564 0.000 0.000 -0.000 3/29040 500.0 3.971 3.971 3.491 0.000 0.000 -0.000 3/29040 510.0 3.892 3.892 3.421 0.000 0.000 -0.000 3/29040 520.0 3.816 3.816 3.354 0.000 0.000 -0.000 3/29040 530.0 3.743 3.743 3.289 0.000 0.000 -0.000 3/29040 540.0 3.673 3.673 3.227 0.000 0.000 -0.000 3/29040 550.0 3.606 3.606 3.167 0.000 0.000 -0.000 3/29040 560.0 3.541 3.541 3.109 0.000 0.000 -0.000 3/29040 570.0 3.478 3.478 3.053 0.000 0.000 -0.000 3/29040 580.0 3.417 3.417 3.000 0.000 0.000 -0.000 3/29040 590.0 3.359 3.359 2.948 0.000 0.000 -0.000 3/29040 600.0 3.302 3.302 2.898 0.000 0.000 -0.000 3/29040 610.0 3.248 3.248 2.850 0.000 0.000 -0.000 3/29040 620.0 3.195 3.195 2.803 0.000 0.000 -0.000 3/29040 630.0 3.144 3.144 2.758 0.000 0.000 -0.000 3/29040 640.0 3.094 3.094 2.714 0.000 0.000 -0.000 3/29040 650.0 3.046 3.046 2.672 0.000 0.000 -0.000 3/29040 660.0 3.000 3.000 2.631 0.000 0.000 -0.000 3/29040 670.0 2.955 2.955 2.591 0.000 0.000 -0.000 3/29040 680.0 2.911 2.911 2.552 0.000 0.000 -0.000 3/29040 690.0 2.869 2.869 2.515 0.000 0.000 -0.000 3/29040 700.0 2.828 2.828 2.479 0.000 0.000 -0.000 3/29040 710.0 2.788 2.788 2.443 0.000 0.000 -0.000 3/29040 720.0 2.749 2.749 2.409 0.000 0.000 -0.000 3/29040 730.0 2.711 2.711 2.376 0.000 0.000 -0.000 3/29040 740.0 2.674 2.674 2.343 0.000 0.000 -0.000 3/29040 750.0 2.638 2.638 2.312 0.000 0.000 -0.000 3/29040 760.0 2.603 2.603 2.281 0.000 0.000 -0.000 3/29040 770.0 2.569 2.569 2.251 0.000 0.000 -0.000 3/29040 780.0 2.536 2.536 2.222 0.000 0.000 -0.000 3/29040 790.0 2.504 2.504 2.194 0.000 0.000 -0.000 3/29040 800.0 2.473 2.473 2.166 0.000 0.000 -0.000 3/29040 810.0 2.442 2.442 2.139 0.000 0.000 -0.000 3/29040 820.0 2.412 2.412 2.113 0.000 0.000 -0.000 3/29040 830.0 2.383 2.383 2.087 0.000 0.000 -0.000 3/29040 840.0 2.355 2.355 2.062 0.000 0.000 -0.000 3/29040 850.0 2.327 2.327 2.037 0.000 0.000 -0.000 3/29040 860.0 2.300 2.300 2.014 0.000 0.000 -0.000 3/29040 870.0 2.273 2.273 1.990 0.000 0.000 -0.000 3/29040 880.0 2.247 2.247 1.968 0.000 0.000 -0.000 3/29040 890.0 2.222 2.222 1.945 0.000 0.000 -0.000 3/29040 900.0 2.197 2.197 1.924 0.000 0.000 -0.000 3/29040 910.0 2.173 2.173 1.902 0.000 0.000 -0.000 3/29040 920.0 2.149 2.149 1.881 0.000 0.000 -0.000 3/29040 930.0 2.126 2.126 1.861 0.000 0.000 -0.000 3/29040 940.0 2.104 2.104 1.841 0.000 0.000 -0.000 3/29040 950.0 2.081 2.081 1.822 0.000 0.000 -0.000 3/29040 960.0 2.060 2.060 1.803 0.000 0.000 -0.000 3/29040 970.0 2.038 2.038 1.784 0.000 0.000 -0.000 3/29040 980.0 2.018 2.018 1.766 0.000 0.000 -0.000 3/29040 990.0 1.997 1.997 1.748 0.000 0.000 -0.000 3/29040 1000.0 1.977 1.977 1.730 0.000 0.000 -0.000 3/29040 Thermal conductivity related properties were written into "kappa-m111110.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:17:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|