----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:23:33]------------------------- 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 -2.258033630000000 2.258033630000000 5.012940440000000 b 2.258033630000000 -2.258033630000000 5.012940440000000 c 2.258033630000000 2.258033630000000 -5.012940440000000 Atomic positions (fractional): *1 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 2 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 *3 Tm 0.75000000000000 0.25000000000000 0.50000000000000 168.934 4 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 *5 O 0.97190946575896 0.47190946575896 0.50000000000000 15.999 6 O 0.77809053424104 0.77809053424104 0.00000000000000 15.999 7 O 0.22190946575896 0.22190946575896 0.00000000000000 15.999 8 O 0.52809053424104 0.02809053424104 0.50000000000000 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.516067260000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.516067260000000 0.000000000000000 c 0.000000000000000 0.000000000000000 10.025880880000001 Atomic positions (fractional): *1 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 1 2 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 2 3 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 1 4 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 2 *5 Tm 0.00000000000000 0.50000000000000 0.25000000000000 168.934 > 3 6 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 > 4 7 Tm 0.50000000000000 0.00000000000000 0.75000000000000 168.934 > 3 8 Tm 0.50000000000000 0.50000000000000 0.50000000000000 168.934 > 4 *9 O 0.00000000000000 0.50000000000000 0.47190946575896 15.999 > 5 10 O 0.50000000000000 0.50000000000000 0.27809053424104 15.999 > 6 11 O 0.00000000000000 0.00000000000000 0.22190946575896 15.999 > 7 12 O 0.00000000000000 0.50000000000000 0.02809053424104 15.999 > 8 13 O 0.50000000000000 0.00000000000000 0.97190946575896 15.999 > 5 14 O 0.00000000000000 0.00000000000000 0.77809053424104 15.999 > 6 15 O 0.50000000000000 0.50000000000000 0.72190946575896 15.999 > 7 16 O 0.50000000000000 0.00000000000000 0.52809053424104 15.999 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.548201779999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.548201779999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.025880880000001 Atomic positions (fractional): *1 Na 0.16666666666667 0.00000000000000 0.25000000000000 22.990 > 1 2 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 1 3 Na 0.83333333333333 0.00000000000000 0.25000000000000 22.990 > 1 4 Na 0.16666666666667 0.33333333333333 0.25000000000000 22.990 > 1 5 Na 0.50000000000000 0.33333333333333 0.25000000000000 22.990 > 1 6 Na 0.83333333333333 0.33333333333333 0.25000000000000 22.990 > 1 7 Na 0.16666666666667 0.66666666666667 0.25000000000000 22.990 > 1 8 Na 0.50000000000000 0.66666666666667 0.25000000000000 22.990 > 1 9 Na 0.83333333333333 0.66666666666667 0.25000000000000 22.990 > 1 10 Na 0.16666666666667 0.16666666666667 0.00000000000000 22.990 > 2 11 Na 0.50000000000000 0.16666666666667 0.00000000000000 22.990 > 2 12 Na 0.83333333333333 0.16666666666667 0.00000000000000 22.990 > 2 13 Na 0.16666666666667 0.50000000000000 0.00000000000000 22.990 > 2 14 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 2 15 Na 0.83333333333333 0.50000000000000 0.00000000000000 22.990 > 2 16 Na 0.16666666666667 0.83333333333333 0.00000000000000 22.990 > 2 17 Na 0.50000000000000 0.83333333333333 0.00000000000000 22.990 > 2 18 Na 0.83333333333333 0.83333333333333 0.00000000000000 22.990 > 2 19 Na 0.00000000000000 0.16666666666667 0.75000000000000 22.990 > 1 20 Na 0.33333333333333 0.16666666666667 0.75000000000000 22.990 > 1 21 Na 0.66666666666667 0.16666666666667 0.75000000000000 22.990 > 1 22 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 1 23 Na 0.33333333333333 0.50000000000000 0.75000000000000 22.990 > 1 24 Na 0.66666666666667 0.50000000000000 0.75000000000000 22.990 > 1 25 Na 0.00000000000000 0.83333333333333 0.75000000000000 22.990 > 1 26 Na 0.33333333333333 0.83333333333333 0.75000000000000 22.990 > 1 27 Na 0.66666666666667 0.83333333333333 0.75000000000000 22.990 > 1 28 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 2 29 Na 0.33333333333333 0.00000000000000 0.50000000000000 22.990 > 2 30 Na 0.66666666666667 0.00000000000000 0.50000000000000 22.990 > 2 31 Na 0.00000000000000 0.33333333333333 0.50000000000000 22.990 > 2 32 Na 0.33333333333333 0.33333333333333 0.50000000000000 22.990 > 2 33 Na 0.66666666666667 0.33333333333333 0.50000000000000 22.990 > 2 34 Na 0.00000000000000 0.66666666666667 0.50000000000000 22.990 > 2 35 Na 0.33333333333333 0.66666666666667 0.50000000000000 22.990 > 2 36 Na 0.66666666666667 0.66666666666667 0.50000000000000 22.990 > 2 *37 Tm 0.00000000000000 0.16666666666667 0.25000000000000 168.934 > 3 38 Tm 0.33333333333333 0.16666666666667 0.25000000000000 168.934 > 3 39 Tm 0.66666666666667 0.16666666666667 0.25000000000000 168.934 > 3 40 Tm 0.00000000000000 0.50000000000000 0.25000000000000 168.934 > 3 41 Tm 0.33333333333333 0.50000000000000 0.25000000000000 168.934 > 3 42 Tm 0.66666666666667 0.50000000000000 0.25000000000000 168.934 > 3 43 Tm 0.00000000000000 0.83333333333333 0.25000000000000 168.934 > 3 44 Tm 0.33333333333333 0.83333333333333 0.25000000000000 168.934 > 3 45 Tm 0.66666666666667 0.83333333333333 0.25000000000000 168.934 > 3 46 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 > 4 47 Tm 0.33333333333333 0.00000000000000 0.00000000000000 168.934 > 4 48 Tm 0.66666666666667 0.00000000000000 0.00000000000000 168.934 > 4 49 Tm 0.00000000000000 0.33333333333333 0.00000000000000 168.934 > 4 50 Tm 0.33333333333333 0.33333333333333 0.00000000000000 168.934 > 4 51 Tm 0.66666666666667 0.33333333333333 0.00000000000000 168.934 > 4 52 Tm 0.00000000000000 0.66666666666667 0.00000000000000 168.934 > 4 53 Tm 0.33333333333333 0.66666666666667 0.00000000000000 168.934 > 4 54 Tm 0.66666666666667 0.66666666666667 0.00000000000000 168.934 > 4 55 Tm 0.16666666666667 0.00000000000000 0.75000000000000 168.934 > 3 56 Tm 0.50000000000000 0.00000000000000 0.75000000000000 168.934 > 3 57 Tm 0.83333333333333 0.00000000000000 0.75000000000000 168.934 > 3 58 Tm 0.16666666666667 0.33333333333333 0.75000000000000 168.934 > 3 59 Tm 0.50000000000000 0.33333333333333 0.75000000000000 168.934 > 3 60 Tm 0.83333333333333 0.33333333333333 0.75000000000000 168.934 > 3 61 Tm 0.16666666666667 0.66666666666667 0.75000000000000 168.934 > 3 62 Tm 0.50000000000000 0.66666666666667 0.75000000000000 168.934 > 3 63 Tm 0.83333333333333 0.66666666666667 0.75000000000000 168.934 > 3 64 Tm 0.16666666666667 0.16666666666667 0.50000000000000 168.934 > 4 65 Tm 0.50000000000000 0.16666666666667 0.50000000000000 168.934 > 4 66 Tm 0.83333333333333 0.16666666666667 0.50000000000000 168.934 > 4 67 Tm 0.16666666666667 0.50000000000000 0.50000000000000 168.934 > 4 68 Tm 0.50000000000000 0.50000000000000 0.50000000000000 168.934 > 4 69 Tm 0.83333333333333 0.50000000000000 0.50000000000000 168.934 > 4 70 Tm 0.16666666666667 0.83333333333333 0.50000000000000 168.934 > 4 71 Tm 0.50000000000000 0.83333333333333 0.50000000000000 168.934 > 4 72 Tm 0.83333333333333 0.83333333333333 0.50000000000000 168.934 > 4 *73 O 0.00000000000000 0.16666666666667 0.47190946575896 15.999 > 5 74 O 0.33333333333333 0.16666666666667 0.47190946575896 15.999 > 5 75 O 0.66666666666667 0.16666666666667 0.47190946575896 15.999 > 5 76 O 0.00000000000000 0.50000000000000 0.47190946575896 15.999 > 5 77 O 0.33333333333333 0.50000000000000 0.47190946575896 15.999 > 5 78 O 0.66666666666667 0.50000000000000 0.47190946575896 15.999 > 5 79 O 0.00000000000000 0.83333333333333 0.47190946575896 15.999 > 5 80 O 0.33333333333333 0.83333333333333 0.47190946575896 15.999 > 5 81 O 0.66666666666667 0.83333333333333 0.47190946575896 15.999 > 5 82 O 0.16666666666667 0.16666666666667 0.27809053424104 15.999 > 6 83 O 0.50000000000000 0.16666666666667 0.27809053424104 15.999 > 6 84 O 0.83333333333333 0.16666666666667 0.27809053424104 15.999 > 6 85 O 0.16666666666667 0.50000000000000 0.27809053424104 15.999 > 6 86 O 0.50000000000000 0.50000000000000 0.27809053424104 15.999 > 6 87 O 0.83333333333333 0.50000000000000 0.27809053424104 15.999 > 6 88 O 0.16666666666667 0.83333333333333 0.27809053424104 15.999 > 6 89 O 0.50000000000000 0.83333333333333 0.27809053424104 15.999 > 6 90 O 0.83333333333333 0.83333333333333 0.27809053424104 15.999 > 6 91 O 0.00000000000000 0.00000000000000 0.22190946575896 15.999 > 7 92 O 0.33333333333333 0.00000000000000 0.22190946575896 15.999 > 7 93 O 0.66666666666667 0.00000000000000 0.22190946575896 15.999 > 7 94 O 0.00000000000000 0.33333333333333 0.22190946575896 15.999 > 7 95 O 0.33333333333333 0.33333333333333 0.22190946575896 15.999 > 7 96 O 0.66666666666667 0.33333333333333 0.22190946575896 15.999 > 7 97 O 0.00000000000000 0.66666666666667 0.22190946575896 15.999 > 7 98 O 0.33333333333333 0.66666666666667 0.22190946575896 15.999 > 7 99 O 0.66666666666667 0.66666666666667 0.22190946575896 15.999 > 7 100 O 0.00000000000000 0.16666666666667 0.02809053424104 15.999 > 8 101 O 0.33333333333333 0.16666666666667 0.02809053424104 15.999 > 8 102 O 0.66666666666667 0.16666666666667 0.02809053424104 15.999 > 8 103 O 0.00000000000000 0.50000000000000 0.02809053424104 15.999 > 8 104 O 0.33333333333333 0.50000000000000 0.02809053424104 15.999 > 8 105 O 0.66666666666667 0.50000000000000 0.02809053424104 15.999 > 8 106 O 0.00000000000000 0.83333333333333 0.02809053424104 15.999 > 8 107 O 0.33333333333333 0.83333333333333 0.02809053424104 15.999 > 8 108 O 0.66666666666667 0.83333333333333 0.02809053424104 15.999 > 8 109 O 0.16666666666667 0.00000000000000 0.97190946575896 15.999 > 5 110 O 0.50000000000000 0.00000000000000 0.97190946575896 15.999 > 5 111 O 0.83333333333333 0.00000000000000 0.97190946575896 15.999 > 5 112 O 0.16666666666667 0.33333333333333 0.97190946575896 15.999 > 5 113 O 0.50000000000000 0.33333333333333 0.97190946575896 15.999 > 5 114 O 0.83333333333333 0.33333333333333 0.97190946575896 15.999 > 5 115 O 0.16666666666667 0.66666666666667 0.97190946575896 15.999 > 5 116 O 0.50000000000000 0.66666666666667 0.97190946575896 15.999 > 5 117 O 0.83333333333333 0.66666666666667 0.97190946575896 15.999 > 5 118 O 0.00000000000000 0.00000000000000 0.77809053424104 15.999 > 6 119 O 0.33333333333333 0.00000000000000 0.77809053424104 15.999 > 6 120 O 0.66666666666667 0.00000000000000 0.77809053424104 15.999 > 6 121 O 0.00000000000000 0.33333333333333 0.77809053424104 15.999 > 6 122 O 0.33333333333333 0.33333333333333 0.77809053424104 15.999 > 6 123 O 0.66666666666667 0.33333333333333 0.77809053424104 15.999 > 6 124 O 0.00000000000000 0.66666666666667 0.77809053424104 15.999 > 6 125 O 0.33333333333333 0.66666666666667 0.77809053424104 15.999 > 6 126 O 0.66666666666667 0.66666666666667 0.77809053424104 15.999 > 6 127 O 0.16666666666667 0.16666666666667 0.72190946575896 15.999 > 7 128 O 0.50000000000000 0.16666666666667 0.72190946575896 15.999 > 7 129 O 0.83333333333333 0.16666666666667 0.72190946575896 15.999 > 7 130 O 0.16666666666667 0.50000000000000 0.72190946575896 15.999 > 7 131 O 0.50000000000000 0.50000000000000 0.72190946575896 15.999 > 7 132 O 0.83333333333333 0.50000000000000 0.72190946575896 15.999 > 7 133 O 0.16666666666667 0.83333333333333 0.72190946575896 15.999 > 7 134 O 0.50000000000000 0.83333333333333 0.72190946575896 15.999 > 7 135 O 0.83333333333333 0.83333333333333 0.72190946575896 15.999 > 7 136 O 0.16666666666667 0.00000000000000 0.52809053424104 15.999 > 8 137 O 0.50000000000000 0.00000000000000 0.52809053424104 15.999 > 8 138 O 0.83333333333333 0.00000000000000 0.52809053424104 15.999 > 8 139 O 0.16666666666667 0.33333333333333 0.52809053424104 15.999 > 8 140 O 0.50000000000000 0.33333333333333 0.52809053424104 15.999 > 8 141 O 0.83333333333333 0.33333333333333 0.52809053424104 15.999 > 8 142 O 0.16666666666667 0.66666666666667 0.52809053424104 15.999 > 8 143 O 0.50000000000000 0.66666666666667 0.52809053424104 15.999 > 8 144 O 0.83333333333333 0.66666666666667 0.52809053424104 15.999 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7264457 0.0000000 0.0000000 0.0000000 3.7264457 0.0000000 0.0000000 0.0000000 3.7875276 -------------------------- Born effective charges -------------------------- 1 Na 0.9710364 0.0000000 0.0000000 0.0000000 0.9710364 0.0000000 0.0000000 0.0000000 1.0789215 2 Na 0.9710364 0.0000000 0.0000000 0.0000000 0.9710364 0.0000000 0.0000000 0.0000000 1.0789215 3 Tm 3.7140065 0.0000000 0.0000000 0.0000000 3.7140065 0.0000000 0.0000000 0.0000000 3.6406053 4 Tm 3.7140065 0.0000000 0.0000000 0.0000000 3.7140065 0.0000000 0.0000000 0.0000000 3.6406053 5 O -3.2786259 0.0000000 0.0000000 0.0000000 -1.4064169 0.0000000 0.0000000 0.0000000 -2.3597634 6 O -3.2786259 0.0000000 0.0000000 0.0000000 -1.4064169 0.0000000 0.0000000 0.0000000 -2.3597634 7 O -1.4064169 0.0000000 0.0000000 0.0000000 -3.2786259 0.0000000 0.0000000 0.0000000 -2.3597634 8 O -1.4064169 0.0000000 0.0000000 0.0000000 -3.2786259 0.0000000 0.0000000 0.0000000 -2.3597634 ---------------------------------------------------------------------------- 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): 0.005 Solver_block: 80 / 80 - Time: 0.346 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.354 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 432/432 Permutation basis: 6432/6432 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 412 Number of blocks in projector: 420 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 160 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 128 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 88 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 36 Use standard eigh solver. Tree of FC basis block matrices: - (412, 405), data: False |-- (36, 36), data: True |-- (88, 85), data: True |-- (128, 128), data: True |-- (160, 156), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 23:23:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:23:39]------------------------- 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 -2.258033630000000 2.258033630000000 5.012940440000000 b 2.258033630000000 -2.258033630000000 5.012940440000000 c 2.258033630000000 2.258033630000000 -5.012940440000000 Atomic positions (fractional): 1 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 2 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 3 Tm 0.75000000000000 0.25000000000000 0.50000000000000 168.934 4 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 5 O 0.97190946575896 0.47190946575896 0.50000000000000 15.999 6 O 0.77809053424104 0.77809053424104 0.00000000000000 15.999 7 O 0.22190946575896 0.22190946575896 0.00000000000000 15.999 8 O 0.52809053424104 0.02809053424104 0.50000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.548201779999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.548201779999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.025880880000001 Atomic positions (fractional): 1 Na 0.16666666666667 0.00000000000000 0.25000000000000 22.990 > 1 2 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 1 3 Na 0.83333333333333 0.00000000000000 0.25000000000000 22.990 > 1 4 Na 0.16666666666667 0.33333333333333 0.25000000000000 22.990 > 1 5 Na 0.50000000000000 0.33333333333333 0.25000000000000 22.990 > 1 6 Na 0.83333333333333 0.33333333333333 0.25000000000000 22.990 > 1 7 Na 0.16666666666667 0.66666666666667 0.25000000000000 22.990 > 1 8 Na 0.50000000000000 0.66666666666667 0.25000000000000 22.990 > 1 9 Na 0.83333333333333 0.66666666666667 0.25000000000000 22.990 > 1 10 Na 0.16666666666667 0.16666666666667 0.00000000000000 22.990 > 10 11 Na 0.50000000000000 0.16666666666667 0.00000000000000 22.990 > 10 12 Na 0.83333333333333 0.16666666666667 0.00000000000000 22.990 > 10 13 Na 0.16666666666667 0.50000000000000 0.00000000000000 22.990 > 10 14 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 10 15 Na 0.83333333333333 0.50000000000000 0.00000000000000 22.990 > 10 16 Na 0.16666666666667 0.83333333333333 0.00000000000000 22.990 > 10 17 Na 0.50000000000000 0.83333333333333 0.00000000000000 22.990 > 10 18 Na 0.83333333333333 0.83333333333333 0.00000000000000 22.990 > 10 19 Na 0.00000000000000 0.16666666666667 0.75000000000000 22.990 > 1 20 Na 0.33333333333333 0.16666666666667 0.75000000000000 22.990 > 1 21 Na 0.66666666666667 0.16666666666667 0.75000000000000 22.990 > 1 22 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 1 23 Na 0.33333333333333 0.50000000000000 0.75000000000000 22.990 > 1 24 Na 0.66666666666667 0.50000000000000 0.75000000000000 22.990 > 1 25 Na 0.00000000000000 0.83333333333333 0.75000000000000 22.990 > 1 26 Na 0.33333333333333 0.83333333333333 0.75000000000000 22.990 > 1 27 Na 0.66666666666667 0.83333333333333 0.75000000000000 22.990 > 1 28 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 10 29 Na 0.33333333333333 0.00000000000000 0.50000000000000 22.990 > 10 30 Na 0.66666666666667 0.00000000000000 0.50000000000000 22.990 > 10 31 Na 0.00000000000000 0.33333333333333 0.50000000000000 22.990 > 10 32 Na 0.33333333333333 0.33333333333333 0.50000000000000 22.990 > 10 33 Na 0.66666666666667 0.33333333333333 0.50000000000000 22.990 > 10 34 Na 0.00000000000000 0.66666666666667 0.50000000000000 22.990 > 10 35 Na 0.33333333333333 0.66666666666667 0.50000000000000 22.990 > 10 36 Na 0.66666666666667 0.66666666666667 0.50000000000000 22.990 > 10 37 Tm 0.00000000000000 0.16666666666667 0.25000000000000 168.934 > 37 38 Tm 0.33333333333333 0.16666666666667 0.25000000000000 168.934 > 37 39 Tm 0.66666666666667 0.16666666666667 0.25000000000000 168.934 > 37 40 Tm 0.00000000000000 0.50000000000000 0.25000000000000 168.934 > 37 41 Tm 0.33333333333333 0.50000000000000 0.25000000000000 168.934 > 37 42 Tm 0.66666666666667 0.50000000000000 0.25000000000000 168.934 > 37 43 Tm 0.00000000000000 0.83333333333333 0.25000000000000 168.934 > 37 44 Tm 0.33333333333333 0.83333333333333 0.25000000000000 168.934 > 37 45 Tm 0.66666666666667 0.83333333333333 0.25000000000000 168.934 > 37 46 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 > 46 47 Tm 0.33333333333333 0.00000000000000 0.00000000000000 168.934 > 46 48 Tm 0.66666666666667 0.00000000000000 0.00000000000000 168.934 > 46 49 Tm 0.00000000000000 0.33333333333333 0.00000000000000 168.934 > 46 50 Tm 0.33333333333333 0.33333333333333 0.00000000000000 168.934 > 46 51 Tm 0.66666666666667 0.33333333333333 0.00000000000000 168.934 > 46 52 Tm 0.00000000000000 0.66666666666667 0.00000000000000 168.934 > 46 53 Tm 0.33333333333333 0.66666666666667 0.00000000000000 168.934 > 46 54 Tm 0.66666666666667 0.66666666666667 0.00000000000000 168.934 > 46 55 Tm 0.16666666666667 0.00000000000000 0.75000000000000 168.934 > 37 56 Tm 0.50000000000000 0.00000000000000 0.75000000000000 168.934 > 37 57 Tm 0.83333333333333 0.00000000000000 0.75000000000000 168.934 > 37 58 Tm 0.16666666666667 0.33333333333333 0.75000000000000 168.934 > 37 59 Tm 0.50000000000000 0.33333333333333 0.75000000000000 168.934 > 37 60 Tm 0.83333333333333 0.33333333333333 0.75000000000000 168.934 > 37 61 Tm 0.16666666666667 0.66666666666667 0.75000000000000 168.934 > 37 62 Tm 0.50000000000000 0.66666666666667 0.75000000000000 168.934 > 37 63 Tm 0.83333333333333 0.66666666666667 0.75000000000000 168.934 > 37 64 Tm 0.16666666666667 0.16666666666667 0.50000000000000 168.934 > 46 65 Tm 0.50000000000000 0.16666666666667 0.50000000000000 168.934 > 46 66 Tm 0.83333333333333 0.16666666666667 0.50000000000000 168.934 > 46 67 Tm 0.16666666666667 0.50000000000000 0.50000000000000 168.934 > 46 68 Tm 0.50000000000000 0.50000000000000 0.50000000000000 168.934 > 46 69 Tm 0.83333333333333 0.50000000000000 0.50000000000000 168.934 > 46 70 Tm 0.16666666666667 0.83333333333333 0.50000000000000 168.934 > 46 71 Tm 0.50000000000000 0.83333333333333 0.50000000000000 168.934 > 46 72 Tm 0.83333333333333 0.83333333333333 0.50000000000000 168.934 > 46 73 O 0.00000000000000 0.16666666666667 0.47190946575896 15.999 > 73 74 O 0.33333333333333 0.16666666666667 0.47190946575896 15.999 > 73 75 O 0.66666666666667 0.16666666666667 0.47190946575896 15.999 > 73 76 O 0.00000000000000 0.50000000000000 0.47190946575896 15.999 > 73 77 O 0.33333333333333 0.50000000000000 0.47190946575896 15.999 > 73 78 O 0.66666666666667 0.50000000000000 0.47190946575896 15.999 > 73 79 O 0.00000000000000 0.83333333333333 0.47190946575896 15.999 > 73 80 O 0.33333333333333 0.83333333333333 0.47190946575896 15.999 > 73 81 O 0.66666666666667 0.83333333333333 0.47190946575896 15.999 > 73 82 O 0.16666666666667 0.16666666666667 0.27809053424104 15.999 > 82 83 O 0.50000000000000 0.16666666666667 0.27809053424104 15.999 > 82 84 O 0.83333333333333 0.16666666666667 0.27809053424104 15.999 > 82 85 O 0.16666666666667 0.50000000000000 0.27809053424104 15.999 > 82 86 O 0.50000000000000 0.50000000000000 0.27809053424104 15.999 > 82 87 O 0.83333333333333 0.50000000000000 0.27809053424104 15.999 > 82 88 O 0.16666666666667 0.83333333333333 0.27809053424104 15.999 > 82 89 O 0.50000000000000 0.83333333333333 0.27809053424104 15.999 > 82 90 O 0.83333333333333 0.83333333333333 0.27809053424104 15.999 > 82 91 O 0.00000000000000 0.00000000000000 0.22190946575896 15.999 > 91 92 O 0.33333333333333 0.00000000000000 0.22190946575896 15.999 > 91 93 O 0.66666666666667 0.00000000000000 0.22190946575896 15.999 > 91 94 O 0.00000000000000 0.33333333333333 0.22190946575896 15.999 > 91 95 O 0.33333333333333 0.33333333333333 0.22190946575896 15.999 > 91 96 O 0.66666666666667 0.33333333333333 0.22190946575896 15.999 > 91 97 O 0.00000000000000 0.66666666666667 0.22190946575896 15.999 > 91 98 O 0.33333333333333 0.66666666666667 0.22190946575896 15.999 > 91 99 O 0.66666666666667 0.66666666666667 0.22190946575896 15.999 > 91 100 O 0.00000000000000 0.16666666666667 0.02809053424104 15.999 > 100 101 O 0.33333333333333 0.16666666666667 0.02809053424104 15.999 > 100 102 O 0.66666666666667 0.16666666666667 0.02809053424104 15.999 > 100 103 O 0.00000000000000 0.50000000000000 0.02809053424104 15.999 > 100 104 O 0.33333333333333 0.50000000000000 0.02809053424104 15.999 > 100 105 O 0.66666666666667 0.50000000000000 0.02809053424104 15.999 > 100 106 O 0.00000000000000 0.83333333333333 0.02809053424104 15.999 > 100 107 O 0.33333333333333 0.83333333333333 0.02809053424104 15.999 > 100 108 O 0.66666666666667 0.83333333333333 0.02809053424104 15.999 > 100 109 O 0.16666666666667 0.00000000000000 0.97190946575896 15.999 > 73 110 O 0.50000000000000 0.00000000000000 0.97190946575896 15.999 > 73 111 O 0.83333333333333 0.00000000000000 0.97190946575896 15.999 > 73 112 O 0.16666666666667 0.33333333333333 0.97190946575896 15.999 > 73 113 O 0.50000000000000 0.33333333333333 0.97190946575896 15.999 > 73 114 O 0.83333333333333 0.33333333333333 0.97190946575896 15.999 > 73 115 O 0.16666666666667 0.66666666666667 0.97190946575896 15.999 > 73 116 O 0.50000000000000 0.66666666666667 0.97190946575896 15.999 > 73 117 O 0.83333333333333 0.66666666666667 0.97190946575896 15.999 > 73 118 O 0.00000000000000 0.00000000000000 0.77809053424104 15.999 > 82 119 O 0.33333333333333 0.00000000000000 0.77809053424104 15.999 > 82 120 O 0.66666666666667 0.00000000000000 0.77809053424104 15.999 > 82 121 O 0.00000000000000 0.33333333333333 0.77809053424104 15.999 > 82 122 O 0.33333333333333 0.33333333333333 0.77809053424104 15.999 > 82 123 O 0.66666666666667 0.33333333333333 0.77809053424104 15.999 > 82 124 O 0.00000000000000 0.66666666666667 0.77809053424104 15.999 > 82 125 O 0.33333333333333 0.66666666666667 0.77809053424104 15.999 > 82 126 O 0.66666666666667 0.66666666666667 0.77809053424104 15.999 > 82 127 O 0.16666666666667 0.16666666666667 0.72190946575896 15.999 > 91 128 O 0.50000000000000 0.16666666666667 0.72190946575896 15.999 > 91 129 O 0.83333333333333 0.16666666666667 0.72190946575896 15.999 > 91 130 O 0.16666666666667 0.50000000000000 0.72190946575896 15.999 > 91 131 O 0.50000000000000 0.50000000000000 0.72190946575896 15.999 > 91 132 O 0.83333333333333 0.50000000000000 0.72190946575896 15.999 > 91 133 O 0.16666666666667 0.83333333333333 0.72190946575896 15.999 > 91 134 O 0.50000000000000 0.83333333333333 0.72190946575896 15.999 > 91 135 O 0.83333333333333 0.83333333333333 0.72190946575896 15.999 > 91 136 O 0.16666666666667 0.00000000000000 0.52809053424104 15.999 > 100 137 O 0.50000000000000 0.00000000000000 0.52809053424104 15.999 > 100 138 O 0.83333333333333 0.00000000000000 0.52809053424104 15.999 > 100 139 O 0.16666666666667 0.33333333333333 0.52809053424104 15.999 > 100 140 O 0.50000000000000 0.33333333333333 0.52809053424104 15.999 > 100 141 O 0.83333333333333 0.33333333333333 0.52809053424104 15.999 > 100 142 O 0.16666666666667 0.66666666666667 0.52809053424104 15.999 > 100 143 O 0.50000000000000 0.66666666666667 0.52809053424104 15.999 > 100 144 O 0.83333333333333 0.66666666666667 0.52809053424104 15.999 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7264457 0.0000000 0.0000000 0.0000000 3.7264457 0.0000000 0.0000000 0.0000000 3.7875276 -------------------------- Born effective charges -------------------------- 1 Na 0.9710364 0.0000000 0.0000000 0.0000000 0.9710364 0.0000000 0.0000000 0.0000000 1.0789215 2 Na 0.9710364 0.0000000 0.0000000 0.0000000 0.9710364 0.0000000 0.0000000 0.0000000 1.0789215 3 Tm 3.7140065 0.0000000 0.0000000 0.0000000 3.7140065 0.0000000 0.0000000 0.0000000 3.6406053 4 Tm 3.7140065 0.0000000 0.0000000 0.0000000 3.7140065 0.0000000 0.0000000 0.0000000 3.6406053 5 O -3.2786259 0.0000000 0.0000000 0.0000000 -1.4064169 0.0000000 0.0000000 0.0000000 -2.3597634 6 O -3.2786259 0.0000000 0.0000000 0.0000000 -1.4064169 0.0000000 0.0000000 0.0000000 -2.3597634 7 O -1.4064169 0.0000000 0.0000000 0.0000000 -3.2786259 0.0000000 0.0000000 0.0000000 -2.3597634 8 O -1.4064169 0.0000000 0.0000000 0.0000000 -3.2786259 0.0000000 0.0000000 0.0000000 -2.3597634 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:23:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:23:48]------------------------- 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 -2.258033630000000 2.258033630000000 5.012940440000000 b 2.258033630000000 -2.258033630000000 5.012940440000000 c 2.258033630000000 2.258033630000000 -5.012940440000000 Atomic positions (fractional): 1 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 2 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 3 Tm 0.75000000000000 0.25000000000000 0.50000000000000 168.934 4 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 5 O 0.97190946575896 0.47190946575896 0.50000000000000 15.999 6 O 0.77809053424104 0.77809053424104 0.00000000000000 15.999 7 O 0.22190946575896 0.22190946575896 0.00000000000000 15.999 8 O 0.52809053424104 0.02809053424104 0.50000000000000 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.548201779999999 0.000000000000000 0.000000000000000 b 0.000000000000000 13.548201779999999 0.000000000000000 c 0.000000000000000 0.000000000000000 10.025880880000001 Atomic positions (fractional): 1 Na 0.16666666666667 0.00000000000000 0.25000000000000 22.990 > 1 2 Na 0.50000000000000 0.00000000000000 0.25000000000000 22.990 > 1 3 Na 0.83333333333333 0.00000000000000 0.25000000000000 22.990 > 1 4 Na 0.16666666666667 0.33333333333333 0.25000000000000 22.990 > 1 5 Na 0.50000000000000 0.33333333333333 0.25000000000000 22.990 > 1 6 Na 0.83333333333333 0.33333333333333 0.25000000000000 22.990 > 1 7 Na 0.16666666666667 0.66666666666667 0.25000000000000 22.990 > 1 8 Na 0.50000000000000 0.66666666666667 0.25000000000000 22.990 > 1 9 Na 0.83333333333333 0.66666666666667 0.25000000000000 22.990 > 1 10 Na 0.16666666666667 0.16666666666667 0.00000000000000 22.990 > 10 11 Na 0.50000000000000 0.16666666666667 0.00000000000000 22.990 > 10 12 Na 0.83333333333333 0.16666666666667 0.00000000000000 22.990 > 10 13 Na 0.16666666666667 0.50000000000000 0.00000000000000 22.990 > 10 14 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 10 15 Na 0.83333333333333 0.50000000000000 0.00000000000000 22.990 > 10 16 Na 0.16666666666667 0.83333333333333 0.00000000000000 22.990 > 10 17 Na 0.50000000000000 0.83333333333333 0.00000000000000 22.990 > 10 18 Na 0.83333333333333 0.83333333333333 0.00000000000000 22.990 > 10 19 Na 0.00000000000000 0.16666666666667 0.75000000000000 22.990 > 1 20 Na 0.33333333333333 0.16666666666667 0.75000000000000 22.990 > 1 21 Na 0.66666666666667 0.16666666666667 0.75000000000000 22.990 > 1 22 Na 0.00000000000000 0.50000000000000 0.75000000000000 22.990 > 1 23 Na 0.33333333333333 0.50000000000000 0.75000000000000 22.990 > 1 24 Na 0.66666666666667 0.50000000000000 0.75000000000000 22.990 > 1 25 Na 0.00000000000000 0.83333333333333 0.75000000000000 22.990 > 1 26 Na 0.33333333333333 0.83333333333333 0.75000000000000 22.990 > 1 27 Na 0.66666666666667 0.83333333333333 0.75000000000000 22.990 > 1 28 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 10 29 Na 0.33333333333333 0.00000000000000 0.50000000000000 22.990 > 10 30 Na 0.66666666666667 0.00000000000000 0.50000000000000 22.990 > 10 31 Na 0.00000000000000 0.33333333333333 0.50000000000000 22.990 > 10 32 Na 0.33333333333333 0.33333333333333 0.50000000000000 22.990 > 10 33 Na 0.66666666666667 0.33333333333333 0.50000000000000 22.990 > 10 34 Na 0.00000000000000 0.66666666666667 0.50000000000000 22.990 > 10 35 Na 0.33333333333333 0.66666666666667 0.50000000000000 22.990 > 10 36 Na 0.66666666666667 0.66666666666667 0.50000000000000 22.990 > 10 37 Tm 0.00000000000000 0.16666666666667 0.25000000000000 168.934 > 37 38 Tm 0.33333333333333 0.16666666666667 0.25000000000000 168.934 > 37 39 Tm 0.66666666666667 0.16666666666667 0.25000000000000 168.934 > 37 40 Tm 0.00000000000000 0.50000000000000 0.25000000000000 168.934 > 37 41 Tm 0.33333333333333 0.50000000000000 0.25000000000000 168.934 > 37 42 Tm 0.66666666666667 0.50000000000000 0.25000000000000 168.934 > 37 43 Tm 0.00000000000000 0.83333333333333 0.25000000000000 168.934 > 37 44 Tm 0.33333333333333 0.83333333333333 0.25000000000000 168.934 > 37 45 Tm 0.66666666666667 0.83333333333333 0.25000000000000 168.934 > 37 46 Tm 0.00000000000000 0.00000000000000 0.00000000000000 168.934 > 46 47 Tm 0.33333333333333 0.00000000000000 0.00000000000000 168.934 > 46 48 Tm 0.66666666666667 0.00000000000000 0.00000000000000 168.934 > 46 49 Tm 0.00000000000000 0.33333333333333 0.00000000000000 168.934 > 46 50 Tm 0.33333333333333 0.33333333333333 0.00000000000000 168.934 > 46 51 Tm 0.66666666666667 0.33333333333333 0.00000000000000 168.934 > 46 52 Tm 0.00000000000000 0.66666666666667 0.00000000000000 168.934 > 46 53 Tm 0.33333333333333 0.66666666666667 0.00000000000000 168.934 > 46 54 Tm 0.66666666666667 0.66666666666667 0.00000000000000 168.934 > 46 55 Tm 0.16666666666667 0.00000000000000 0.75000000000000 168.934 > 37 56 Tm 0.50000000000000 0.00000000000000 0.75000000000000 168.934 > 37 57 Tm 0.83333333333333 0.00000000000000 0.75000000000000 168.934 > 37 58 Tm 0.16666666666667 0.33333333333333 0.75000000000000 168.934 > 37 59 Tm 0.50000000000000 0.33333333333333 0.75000000000000 168.934 > 37 60 Tm 0.83333333333333 0.33333333333333 0.75000000000000 168.934 > 37 61 Tm 0.16666666666667 0.66666666666667 0.75000000000000 168.934 > 37 62 Tm 0.50000000000000 0.66666666666667 0.75000000000000 168.934 > 37 63 Tm 0.83333333333333 0.66666666666667 0.75000000000000 168.934 > 37 64 Tm 0.16666666666667 0.16666666666667 0.50000000000000 168.934 > 46 65 Tm 0.50000000000000 0.16666666666667 0.50000000000000 168.934 > 46 66 Tm 0.83333333333333 0.16666666666667 0.50000000000000 168.934 > 46 67 Tm 0.16666666666667 0.50000000000000 0.50000000000000 168.934 > 46 68 Tm 0.50000000000000 0.50000000000000 0.50000000000000 168.934 > 46 69 Tm 0.83333333333333 0.50000000000000 0.50000000000000 168.934 > 46 70 Tm 0.16666666666667 0.83333333333333 0.50000000000000 168.934 > 46 71 Tm 0.50000000000000 0.83333333333333 0.50000000000000 168.934 > 46 72 Tm 0.83333333333333 0.83333333333333 0.50000000000000 168.934 > 46 73 O 0.00000000000000 0.16666666666667 0.47190946575896 15.999 > 73 74 O 0.33333333333333 0.16666666666667 0.47190946575896 15.999 > 73 75 O 0.66666666666667 0.16666666666667 0.47190946575896 15.999 > 73 76 O 0.00000000000000 0.50000000000000 0.47190946575896 15.999 > 73 77 O 0.33333333333333 0.50000000000000 0.47190946575896 15.999 > 73 78 O 0.66666666666667 0.50000000000000 0.47190946575896 15.999 > 73 79 O 0.00000000000000 0.83333333333333 0.47190946575896 15.999 > 73 80 O 0.33333333333333 0.83333333333333 0.47190946575896 15.999 > 73 81 O 0.66666666666667 0.83333333333333 0.47190946575896 15.999 > 73 82 O 0.16666666666667 0.16666666666667 0.27809053424104 15.999 > 82 83 O 0.50000000000000 0.16666666666667 0.27809053424104 15.999 > 82 84 O 0.83333333333333 0.16666666666667 0.27809053424104 15.999 > 82 85 O 0.16666666666667 0.50000000000000 0.27809053424104 15.999 > 82 86 O 0.50000000000000 0.50000000000000 0.27809053424104 15.999 > 82 87 O 0.83333333333333 0.50000000000000 0.27809053424104 15.999 > 82 88 O 0.16666666666667 0.83333333333333 0.27809053424104 15.999 > 82 89 O 0.50000000000000 0.83333333333333 0.27809053424104 15.999 > 82 90 O 0.83333333333333 0.83333333333333 0.27809053424104 15.999 > 82 91 O 0.00000000000000 0.00000000000000 0.22190946575896 15.999 > 91 92 O 0.33333333333333 0.00000000000000 0.22190946575896 15.999 > 91 93 O 0.66666666666667 0.00000000000000 0.22190946575896 15.999 > 91 94 O 0.00000000000000 0.33333333333333 0.22190946575896 15.999 > 91 95 O 0.33333333333333 0.33333333333333 0.22190946575896 15.999 > 91 96 O 0.66666666666667 0.33333333333333 0.22190946575896 15.999 > 91 97 O 0.00000000000000 0.66666666666667 0.22190946575896 15.999 > 91 98 O 0.33333333333333 0.66666666666667 0.22190946575896 15.999 > 91 99 O 0.66666666666667 0.66666666666667 0.22190946575896 15.999 > 91 100 O 0.00000000000000 0.16666666666667 0.02809053424104 15.999 > 100 101 O 0.33333333333333 0.16666666666667 0.02809053424104 15.999 > 100 102 O 0.66666666666667 0.16666666666667 0.02809053424104 15.999 > 100 103 O 0.00000000000000 0.50000000000000 0.02809053424104 15.999 > 100 104 O 0.33333333333333 0.50000000000000 0.02809053424104 15.999 > 100 105 O 0.66666666666667 0.50000000000000 0.02809053424104 15.999 > 100 106 O 0.00000000000000 0.83333333333333 0.02809053424104 15.999 > 100 107 O 0.33333333333333 0.83333333333333 0.02809053424104 15.999 > 100 108 O 0.66666666666667 0.83333333333333 0.02809053424104 15.999 > 100 109 O 0.16666666666667 0.00000000000000 0.97190946575896 15.999 > 73 110 O 0.50000000000000 0.00000000000000 0.97190946575896 15.999 > 73 111 O 0.83333333333333 0.00000000000000 0.97190946575896 15.999 > 73 112 O 0.16666666666667 0.33333333333333 0.97190946575896 15.999 > 73 113 O 0.50000000000000 0.33333333333333 0.97190946575896 15.999 > 73 114 O 0.83333333333333 0.33333333333333 0.97190946575896 15.999 > 73 115 O 0.16666666666667 0.66666666666667 0.97190946575896 15.999 > 73 116 O 0.50000000000000 0.66666666666667 0.97190946575896 15.999 > 73 117 O 0.83333333333333 0.66666666666667 0.97190946575896 15.999 > 73 118 O 0.00000000000000 0.00000000000000 0.77809053424104 15.999 > 82 119 O 0.33333333333333 0.00000000000000 0.77809053424104 15.999 > 82 120 O 0.66666666666667 0.00000000000000 0.77809053424104 15.999 > 82 121 O 0.00000000000000 0.33333333333333 0.77809053424104 15.999 > 82 122 O 0.33333333333333 0.33333333333333 0.77809053424104 15.999 > 82 123 O 0.66666666666667 0.33333333333333 0.77809053424104 15.999 > 82 124 O 0.00000000000000 0.66666666666667 0.77809053424104 15.999 > 82 125 O 0.33333333333333 0.66666666666667 0.77809053424104 15.999 > 82 126 O 0.66666666666667 0.66666666666667 0.77809053424104 15.999 > 82 127 O 0.16666666666667 0.16666666666667 0.72190946575896 15.999 > 91 128 O 0.50000000000000 0.16666666666667 0.72190946575896 15.999 > 91 129 O 0.83333333333333 0.16666666666667 0.72190946575896 15.999 > 91 130 O 0.16666666666667 0.50000000000000 0.72190946575896 15.999 > 91 131 O 0.50000000000000 0.50000000000000 0.72190946575896 15.999 > 91 132 O 0.83333333333333 0.50000000000000 0.72190946575896 15.999 > 91 133 O 0.16666666666667 0.83333333333333 0.72190946575896 15.999 > 91 134 O 0.50000000000000 0.83333333333333 0.72190946575896 15.999 > 91 135 O 0.83333333333333 0.83333333333333 0.72190946575896 15.999 > 91 136 O 0.16666666666667 0.00000000000000 0.52809053424104 15.999 > 100 137 O 0.50000000000000 0.00000000000000 0.52809053424104 15.999 > 100 138 O 0.83333333333333 0.00000000000000 0.52809053424104 15.999 > 100 139 O 0.16666666666667 0.33333333333333 0.52809053424104 15.999 > 100 140 O 0.50000000000000 0.33333333333333 0.52809053424104 15.999 > 100 141 O 0.83333333333333 0.33333333333333 0.52809053424104 15.999 > 100 142 O 0.16666666666667 0.66666666666667 0.52809053424104 15.999 > 100 143 O 0.50000000000000 0.66666666666667 0.52809053424104 15.999 > 100 144 O 0.83333333333333 0.66666666666667 0.52809053424104 15.999 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.7264457 0.0000000 0.0000000 0.0000000 3.7264457 0.0000000 0.0000000 0.0000000 3.7875276 -------------------------- Born effective charges -------------------------- 1 Na 0.9710364 0.0000000 0.0000000 0.0000000 0.9710364 0.0000000 0.0000000 0.0000000 1.0789215 2 Na 0.9710364 0.0000000 0.0000000 0.0000000 0.9710364 0.0000000 0.0000000 0.0000000 1.0789215 3 Tm 3.7140065 0.0000000 0.0000000 0.0000000 3.7140065 0.0000000 0.0000000 0.0000000 3.6406053 4 Tm 3.7140065 0.0000000 0.0000000 0.0000000 3.7140065 0.0000000 0.0000000 0.0000000 3.6406053 5 O -3.2786259 0.0000000 0.0000000 0.0000000 -1.4064169 0.0000000 0.0000000 0.0000000 -2.3597634 6 O -3.2786259 0.0000000 0.0000000 0.0000000 -1.4064169 0.0000000 0.0000000 0.0000000 -2.3597634 7 O -1.4064169 0.0000000 0.0000000 0.0000000 -3.2786259 0.0000000 0.0000000 0.0000000 -2.3597634 8 O -1.4064169 0.0000000 0.0000000 0.0000000 -3.2786259 0.0000000 0.0000000 0.0000000 -2.3597634 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 1 11 110 ] Grid generation matrix: [ 0 11 11 ] [ 11 0 11 ] [ 5 5 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.89, Number of G-points: 297, Lambda: 0.18 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/126) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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 2.470 ( 0.000 0.000 -0.000) 0.000 3.428 ( -0.000 0.000 0.000) 0.000 3.428 ( 0.000 -0.000 -0.000) 0.000 3.682 ( 0.000 -0.000 0.000) 0.000 6.067 ( 0.000 -0.000 -0.000) 0.000 6.659 ( 0.000 0.000 0.000) 0.000 6.659 ( 0.000 0.000 0.000) 0.000 6.791 ( 0.000 0.000 0.000) 0.000 6.791 ( 0.000 0.000 0.000) 0.000 9.211 ( 0.000 0.000 -0.000) 0.000 9.211 ( 0.000 -0.000 -0.000) 0.000 9.347 ( -0.000 -0.000 0.000) 0.000 11.218 ( 0.000 0.000 0.000) 0.000 11.218 ( 0.000 0.000 0.000) 0.000 12.331 ( -0.000 0.000 0.000) 0.000 12.331 ( -0.000 -0.000 0.000) 0.000 12.349 ( -0.000 0.000 -0.000) 0.000 12.349 ( 0.000 0.000 0.000) 0.000 12.741 ( 0.000 -0.000 0.000) 0.000 12.771 ( 0.000 -0.000 0.000) 0.000 13.112 ( 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 0.00e+00 0.00e+00 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| 0.885 ( 21.883 21.883 0.000) 30.948 0.896 ( 19.905 19.905 0.000) 28.150 1.649 ( 39.071 39.071 0.000) 55.255 2.384 ( -3.502 -3.502 0.000) 4.952 3.550 ( 5.502 5.502 0.000) 7.781 3.641 ( 9.302 9.302 0.000) 13.155 3.705 ( 1.481 1.481 0.000) 2.095 5.986 ( -3.636 -3.636 0.000) 5.141 6.918 ( 12.496 12.496 0.000) 17.673 6.957 ( 7.843 7.843 0.000) 11.091 7.050 ( 12.198 12.198 0.000) 17.250 7.412 ( -0.374 -0.374 0.000) 0.528 9.335 ( 6.309 6.309 0.000) 8.923 9.370 ( 1.253 1.253 0.000) 1.772 11.149 ( -4.020 -4.020 0.000) 5.685 11.223 ( -0.449 -0.449 0.000) 0.636 11.910 ( -10.122 -10.122 0.000) 14.315 12.088 ( -6.130 -6.130 0.000) 8.670 12.171 ( -8.549 -8.549 0.000) 12.091 12.315 ( -0.380 -0.380 0.000) 0.538 12.744 ( -1.710 -1.710 0.000) 2.419 12.972 ( 9.180 9.180 0.000) 12.982 13.811 ( 24.699 24.699 0.000) 34.930 16.938 ( -3.275 -3.275 0.000) 4.632 ======================= 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 0.00e+00 0.00e+00 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| 1.543 ( 12.082 12.082 0.000) 17.087 1.748 ( 20.592 20.592 0.000) 29.121 2.257 ( -2.062 -2.062 0.000) 2.916 3.059 ( 29.798 29.798 0.000) 42.141 3.826 ( 7.899 7.899 0.000) 11.171 3.836 ( 5.263 5.263 0.000) 7.443 4.038 ( 8.918 8.918 0.000) 12.612 5.799 ( -5.445 -5.445 0.000) 7.700 7.378 ( 12.542 12.542 0.000) 17.737 7.444 ( 2.825 2.825 0.000) 3.995 7.600 ( 19.815 19.815 0.000) 28.023 7.685 ( 18.058 18.058 0.000) 25.538 9.458 ( 3.174 3.174 0.000) 4.489 9.739 ( 13.938 13.938 0.000) 19.711 10.917 ( -5.772 -5.772 0.000) 8.163 11.104 ( -6.142 -6.142 0.000) 8.687 11.683 ( -15.390 -15.390 0.000) 21.765 11.762 ( 1.955 1.955 0.000) 2.765 11.838 ( -6.043 -6.043 0.000) 8.547 12.345 ( 2.111 2.111 0.000) 2.985 12.611 ( -4.966 -4.966 0.000) 7.023 13.370 ( 9.596 9.596 0.000) 13.571 14.846 ( 25.784 25.784 0.000) 36.464 16.827 ( -1.133 -1.133 0.000) 1.603 ======================= 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 0.00e+00 0.00e+00 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| 1.896 ( 6.035 6.035 0.000) 8.535 2.172 ( 0.164 0.164 0.000) 0.233 2.582 ( 18.115 18.115 0.000) 25.619 3.964 ( 14.705 14.705 0.000) 20.796 4.105 ( 7.162 7.162 0.000) 10.129 4.177 ( 9.538 9.538 0.000) 13.489 4.292 ( 3.534 3.534 0.000) 4.998 5.570 ( -5.477 -5.477 0.000) 7.746 7.711 ( 10.843 10.843 0.000) 15.334 7.933 ( 14.728 14.728 0.000) 20.829 8.354 ( 16.012 16.012 0.000) 22.644 8.404 ( 16.564 16.564 0.000) 23.425 9.619 ( 4.469 4.469 0.000) 6.320 10.405 ( 15.938 15.938 0.000) 22.539 10.740 ( -11.078 -11.078 0.000) 15.667 10.771 ( -1.484 -1.484 0.000) 2.099 10.995 ( -16.214 -16.214 0.000) 22.931 11.599 ( -6.007 -6.007 0.000) 8.495 11.984 ( 8.494 8.494 0.000) 12.012 12.357 ( -7.121 -7.121 0.000) 10.070 12.461 ( 3.079 3.079 0.000) 4.354 13.664 ( 4.127 4.127 0.000) 5.837 15.836 ( 22.835 22.835 0.000) 32.294 16.904 ( 4.991 4.991 0.000) 7.059 ======================= 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 0.00e+00 0.00e+00 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| 2.071 ( 3.036 3.036 0.000) 4.293 2.181 ( 0.318 0.318 0.000) 0.450 3.258 ( 15.038 15.038 0.000) 21.267 4.291 ( 2.963 2.963 0.000) 4.191 4.299 ( 1.064 1.064 0.000) 1.505 4.346 ( -0.285 -0.285 0.000) 0.403 4.594 ( 11.037 11.037 0.000) 15.608 5.402 ( -2.584 -2.584 0.000) 3.654 8.270 ( 15.582 15.582 0.000) 22.036 8.542 ( 15.159 15.159 0.000) 21.438 8.843 ( 8.554 8.554 0.000) 12.097 8.947 ( 9.618 9.618 0.000) 13.602 9.711 ( -2.692 -2.692 0.000) 3.807 10.143 ( -16.695 -16.695 0.000) 23.610 10.371 ( -3.618 -3.618 0.000) 5.117 10.770 ( 1.182 1.182 0.000) 1.672 11.093 ( 5.714 5.714 0.000) 8.081 11.345 ( -6.601 -6.601 0.000) 9.335 12.157 ( -0.078 -0.078 0.000) 0.110 12.411 ( 12.228 12.228 0.000) 17.293 12.555 ( 1.248 1.248 0.000) 1.765 13.669 ( -3.753 -3.753 0.000) 5.308 16.646 ( 16.936 16.936 0.000) 23.951 17.166 ( 6.633 6.633 0.000) 9.380 ======================= 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 0.00e+00 0.00e+00 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| 2.157 ( 1.324 1.324 0.000) 1.872 2.186 ( -0.205 -0.205 0.000) 0.289 3.788 ( 11.321 11.321 0.000) 16.010 4.164 ( -7.044 -7.044 0.000) 9.962 4.320 ( -0.502 -0.502 0.000) 0.711 4.321 ( -0.332 -0.332 0.000) 0.469 5.026 ( 9.588 9.588 0.000) 13.560 5.302 ( -3.861 -3.861 0.000) 5.461 8.845 ( 11.630 11.630 0.000) 16.447 9.103 ( 5.685 5.685 0.000) 8.040 9.109 ( 12.527 12.527 0.000) 17.717 9.121 ( -1.395 -1.395 0.000) 1.972 9.400 ( -9.272 -9.272 0.000) 13.113 9.573 ( -11.674 -11.674 0.000) 16.510 10.529 ( 8.886 8.886 0.000) 12.566 10.868 ( 3.868 3.868 0.000) 5.470 10.940 ( -9.840 -9.840 0.000) 13.915 11.079 ( -6.307 -6.307 0.000) 8.920 12.358 ( 6.606 6.606 0.000) 9.342 12.540 ( -2.241 -2.241 0.000) 3.169 12.925 ( 12.737 12.737 0.000) 18.013 13.389 ( -9.735 -9.735 0.000) 13.767 17.167 ( 8.664 8.664 0.000) 12.253 17.330 ( 0.517 0.517 0.000) 0.731 ======================= 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 0.00e+00 0.00e+00 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| 1.245 ( -0.000 -24.048 0.269) 24.049 1.412 ( 0.000 -26.385 -11.899) 28.944 2.201 ( 0.000 -26.667 -15.451) 30.820 2.745 ( 0.000 0.754 -24.223) 24.234 3.575 ( -0.000 -7.155 2.869) 7.709 3.778 ( -0.000 -12.455 1.808) 12.586 3.879 ( -0.000 -15.753 -0.558) 15.763 5.888 ( -0.000 4.385 4.837) 6.529 6.619 ( -0.000 -3.188 5.859) 6.670 7.039 ( 0.000 -5.678 -5.858) 8.158 7.327 ( -0.000 -26.376 7.345) 27.380 7.713 ( -0.000 -20.239 4.927) 20.830 9.167 ( -0.000 1.417 1.107) 1.798 9.483 ( 0.000 -4.306 -7.023) 8.238 10.979 ( -0.000 5.761 7.624) 9.556 11.372 ( -0.000 -7.221 -0.012) 7.221 11.503 ( -0.000 15.470 9.164) 17.981 11.771 ( 0.000 17.952 4.001) 18.393 12.101 ( -0.000 1.524 8.693) 8.825 12.461 ( 0.000 3.720 -8.361) 9.151 12.637 ( -0.000 2.560 1.412) 2.924 13.075 ( -0.000 -11.751 4.408) 12.550 14.373 ( -0.000 -33.441 -10.226) 34.970 16.797 ( -0.000 -2.596 11.705) 11.990 ======================= 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 0.00e+00 0.00e+00 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| 0.990 ( 16.776 -16.776 -8.762) 25.291 1.070 ( 16.345 -16.345 -15.761) 27.977 1.828 ( 30.681 -30.681 -19.780) 47.685 2.832 ( -11.548 11.548 -28.286) 32.662 3.548 ( 5.161 -5.161 0.241) 7.302 3.585 ( 7.186 -7.186 4.797) 11.238 3.727 ( 3.308 -3.308 -1.255) 4.844 5.931 ( -3.037 3.037 5.642) 7.091 6.798 ( 12.575 -12.575 8.531) 19.724 6.874 ( 8.273 -8.273 9.778) 15.248 7.165 ( 11.768 -11.768 -8.131) 18.523 7.281 ( 6.278 -6.278 5.784) 10.596 9.334 ( 6.925 -6.925 0.122) 9.794 9.385 ( 4.403 -4.403 -1.294) 6.360 11.104 ( -6.399 6.399 4.809) 10.247 11.204 ( -0.308 0.308 1.431) 1.495 11.777 ( -6.809 6.809 10.555) 14.288 11.921 ( -5.945 5.945 10.633) 13.555 12.124 ( -7.664 7.664 5.566) 12.184 12.406 ( -2.819 2.819 -3.209) 5.118 12.750 ( 2.641 -2.641 -1.848) 4.167 12.899 ( 9.150 -9.150 6.122) 14.316 14.001 ( 18.677 -18.677 -16.746) 31.274 16.716 ( 4.603 -4.603 15.870) 17.153 ======================= 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 0.00e+00 0.00e+00 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| 1.803 ( 19.675 7.221 5.655) 21.708 1.926 ( 20.804 2.411 -4.983) 21.528 2.404 ( 2.334 -2.755 -15.014) 15.442 3.131 ( 11.094 19.047 -13.603) 25.902 3.785 ( 6.261 6.508 2.627) 9.405 4.101 ( 18.885 -1.543 2.998) 19.183 4.242 ( 18.882 -0.629 -1.035) 18.921 5.764 ( -4.269 -3.354 1.768) 5.709 6.888 ( 0.930 19.006 4.802) 19.625 7.318 ( 6.973 13.447 -3.491) 15.545 7.905 ( 27.679 1.600 7.836) 28.811 8.128 ( 23.128 1.927 -2.534) 23.346 9.414 ( 0.899 24.231 0.317) 24.250 9.588 ( 4.547 2.006 -5.816) 7.650 10.856 ( -1.861 -5.232 8.367) 10.042 11.050 ( -13.708 -7.484 2.037) 15.750 11.369 ( -19.981 -2.221 1.430) 20.155 11.671 ( 6.142 7.808 2.906) 10.350 11.965 ( -0.551 -10.456 7.771) 13.039 12.303 ( -4.665 -1.478 -4.713) 6.794 12.587 ( -7.544 1.872 -6.187) 9.934 13.351 ( 9.223 5.508 6.003) 12.305 15.166 ( 32.434 9.489 -4.920) 34.150 16.798 ( 0.573 -0.805 4.893) 4.992 ======================= 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 0.00e+00 0.00e+00 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| 2.110 ( 7.446 -2.081 -5.835) 9.686 2.332 ( 8.137 0.904 2.614) 8.594 2.569 ( 14.460 9.559 -5.688) 18.243 3.665 ( 1.527 19.279 -4.507) 19.857 4.051 ( 2.660 9.487 1.664) 9.992 4.355 ( 10.787 -1.316 5.654) 12.250 4.564 ( 14.274 -3.142 -4.420) 15.269 5.592 ( -3.786 -5.269 -1.149) 6.589 7.363 ( 1.818 25.385 2.177) 25.543 7.806 ( 8.074 18.919 -1.503) 20.625 8.486 ( 22.929 4.530 5.447) 23.999 8.667 ( 18.138 6.421 -3.783) 19.610 9.730 ( 6.240 1.461 -1.568) 6.598 10.129 ( 6.050 35.187 -1.783) 35.748 10.607 ( -16.652 -6.357 1.980) 17.934 10.692 ( -9.336 -4.101 6.638) 12.167 10.874 ( -11.246 -8.412 -1.435) 14.117 11.703 ( -0.197 -12.293 3.169) 12.696 11.951 ( 7.349 2.997 5.535) 9.676 12.292 ( -3.954 8.012 -0.225) 8.937 12.429 ( -6.733 -0.069 -10.849) 12.768 13.592 ( 3.006 4.372 5.590) 7.707 15.976 ( 23.579 13.658 -2.463) 27.360 16.856 ( 1.887 4.627 1.946) 5.362 ======================= 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 0.00e+00 0.00e+00 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| 2.147 ( -0.350 0.558 -3.523) 3.584 2.451 ( 8.063 -3.762 -13.588) 16.242 3.089 ( 10.750 13.058 11.793) 20.619 3.887 ( -4.737 5.663 11.813) 13.931 4.232 ( -3.253 9.682 -7.016) 12.391 4.566 ( 3.331 2.871 -2.415) 5.017 4.703 ( 8.139 1.077 -2.695) 8.641 5.428 ( -2.545 -3.986 -1.317) 4.909 7.940 ( 0.093 27.822 -0.800) 27.834 8.355 ( 5.743 20.181 0.196) 20.983 8.955 ( 11.317 5.154 1.368) 12.510 9.022 ( 5.969 4.822 -2.214) 7.986 9.841 ( 0.851 -0.922 3.133) 3.375 10.087 ( -12.933 -12.261 -2.871) 18.050 10.265 ( -7.398 -4.615 -1.690) 8.882 10.647 ( 3.889 -2.542 13.214) 14.007 11.071 ( 4.662 24.036 -5.388) 25.070 11.448 ( -2.827 -9.677 -4.665) 11.109 11.967 ( -5.960 2.010 4.993) 8.030 12.416 ( -3.738 6.970 -1.081) 7.983 12.523 ( 9.893 8.541 -5.059) 14.015 13.609 ( -3.791 -2.051 3.997) 5.879 16.624 ( 11.201 15.048 -0.963) 18.784 17.027 ( -1.262 10.101 0.947) 10.223 ======================= 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 0.00e+00 0.00e+00 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| 2.147 ( -2.834 2.820 -2.964) 4.977 2.508 ( 6.456 -5.066 -17.557) 19.380 3.464 ( 1.802 10.097 19.584) 22.107 3.816 ( -3.458 -1.291 19.093) 19.446 4.323 ( -5.513 8.581 -13.402) 16.841 4.522 ( -5.170 0.269 -10.935) 12.099 4.995 ( 5.195 8.301 3.192) 10.300 5.314 ( -2.157 -3.574 -1.955) 4.610 8.424 ( -5.273 25.303 -3.236) 26.049 8.705 ( -11.845 11.938 -2.103) 16.949 9.010 ( -7.259 10.503 2.406) 12.992 9.227 ( -2.972 3.966 0.296) 4.965 9.673 ( 4.446 -6.922 -2.541) 8.610 9.802 ( 6.495 -15.457 -3.274) 17.083 10.284 ( 4.884 2.732 11.089) 12.421 10.625 ( 1.158 -4.025 13.472) 14.108 11.230 ( -1.306 -5.022 -13.949) 14.883 11.301 ( -0.891 -1.510 -7.747) 7.943 12.099 ( -4.571 16.799 5.217) 18.175 12.428 ( -6.027 3.890 -2.977) 7.766 12.951 ( 11.707 9.839 1.405) 15.357 13.376 ( -7.737 -8.477 1.657) 11.595 17.001 ( -3.141 13.609 1.330) 14.030 17.153 ( -6.247 9.140 -1.327) 11.150 ======================= 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 0.00e+00 0.00e+00 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| 1.905 ( -0.000 -15.349 5.774) 16.399 2.466 ( 0.000 -14.189 -7.722) 16.154 2.697 ( 0.000 6.522 -10.148) 12.063 3.492 ( 0.000 -11.190 -21.028) 23.820 3.754 ( -0.000 -4.083 3.500) 5.378 4.197 ( -0.000 -6.136 14.635) 15.869 4.743 ( -0.000 -18.908 -2.816) 19.117 5.740 ( -0.000 -2.140 1.942) 2.890 6.665 ( -0.000 -2.812 2.995) 4.108 7.335 ( 0.000 -3.557 -2.910) 4.596 8.277 ( -0.000 -26.359 7.003) 27.273 8.610 ( -0.000 -20.506 -3.586) 20.817 9.085 ( -0.000 1.082 1.053) 1.509 9.717 ( 0.000 -1.063 -1.951) 2.222 10.596 ( -0.000 14.262 11.237) 18.157 10.783 ( 0.000 13.847 -1.597) 13.938 11.158 ( 0.000 2.693 -3.068) 4.082 11.707 ( -0.000 -8.169 2.815) 8.640 11.960 ( -0.000 -1.834 2.019) 2.727 12.359 ( 0.000 7.791 -4.649) 9.073 12.449 ( 0.000 4.476 1.477) 4.713 13.320 ( -0.000 -4.553 3.846) 5.960 15.795 ( -0.000 -24.838 -6.161) 25.591 16.714 ( -0.000 -1.261 4.923) 5.082 ======================= 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 0.00e+00 0.00e+00 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| 1.666 ( 7.514 -14.895 3.491) 17.045 2.117 ( -0.240 -16.189 -12.415) 20.403 2.794 ( -0.845 -0.375 -20.063) 20.084 3.387 ( 12.299 -7.049 -9.966) 17.328 3.727 ( 8.221 -7.916 1.635) 11.529 3.986 ( -0.464 -13.204 8.373) 15.642 4.290 ( -0.588 -22.103 -3.249) 22.348 5.691 ( -2.203 0.740 6.003) 6.437 6.769 ( 17.052 -4.502 6.714) 18.871 7.412 ( 13.558 -4.286 -5.794) 15.354 7.717 ( 1.773 -30.112 10.176) 31.834 8.195 ( 4.196 -23.350 -4.069) 24.070 9.407 ( 26.746 -1.294 0.471) 26.781 9.745 ( 2.509 0.876 -9.411) 9.779 10.628 ( -6.689 0.655 12.293) 14.010 11.042 ( -4.699 12.947 -0.738) 13.793 11.317 ( -1.448 12.854 3.617) 13.431 11.604 ( 4.200 -4.852 3.689) 7.402 11.828 ( -10.134 -1.730 5.538) 11.677 12.349 ( -5.199 2.832 1.338) 6.070 12.691 ( 7.242 5.935 -3.101) 9.864 13.230 ( 3.110 -8.640 4.345) 10.159 15.306 ( 8.290 -29.148 -8.907) 31.586 16.669 ( 1.032 -4.149 7.654) 8.767 ======================= 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 0.00e+00 0.00e+00 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| 1.607 ( 11.360 -11.360 3.122) 16.366 1.917 ( 10.479 -10.479 -16.124) 21.900 2.749 ( 0.855 -0.855 -22.278) 22.310 3.634 ( 3.028 -3.028 10.904) 11.714 3.635 ( 20.644 -20.644 -16.510) 33.539 3.801 ( 8.700 -8.700 1.233) 12.365 4.004 ( 7.797 -7.797 0.888) 11.062 5.681 ( -2.048 2.048 7.520) 8.058 7.069 ( 12.482 -12.482 9.395) 19.997 7.255 ( 18.305 -18.305 10.536) 27.949 7.575 ( 8.365 -8.365 -5.085) 12.876 7.939 ( 17.397 -17.397 -6.166) 25.364 9.711 ( 4.313 -4.313 -10.810) 12.412 9.840 ( 16.551 -16.551 -4.674) 23.868 10.555 ( -7.024 7.024 12.505) 15.970 11.095 ( -4.011 4.011 1.800) 5.951 11.477 ( -3.757 3.757 11.657) 12.810 11.613 ( -11.719 11.719 3.411) 16.921 11.652 ( 1.313 -1.313 2.865) 3.414 12.306 ( 0.312 -0.312 6.252) 6.267 12.874 ( -1.429 1.429 -7.862) 8.118 13.128 ( 8.504 -8.504 7.713) 14.287 15.076 ( 20.608 -20.608 -10.834) 31.092 16.625 ( 3.978 -3.978 8.668) 10.334 ======================= 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 0.00e+00 0.00e+00 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| 2.231 ( 7.500 6.516 6.084) 11.650 2.396 ( 0.546 -8.868 -1.992) 9.105 2.886 ( 4.492 10.496 -7.868) 13.865 3.598 ( 2.452 -4.052 -5.338) 7.137 3.949 ( 2.807 9.912 -8.343) 13.256 4.267 ( 0.081 3.233 14.602) 14.956 4.943 ( 6.149 -5.694 -2.027) 8.622 5.704 ( 0.246 -6.570 -0.768) 6.619 6.893 ( 0.570 18.442 0.595) 18.460 7.576 ( 2.735 15.997 -0.303) 16.232 8.748 ( 15.911 2.543 2.326) 16.280 8.912 ( 4.778 2.086 -2.246) 5.677 9.436 ( 0.728 33.970 -0.480) 33.981 9.778 ( 2.901 -0.362 0.931) 3.068 10.229 ( -15.150 1.127 3.732) 15.643 10.542 ( -5.935 -3.827 -0.198) 7.065 11.046 ( 1.264 -11.956 -0.481) 12.032 11.841 ( 2.081 -0.678 2.530) 3.345 12.005 ( 4.761 -4.788 2.334) 7.144 12.129 ( -4.891 -0.680 -2.505) 5.537 12.441 ( -3.566 5.261 -4.667) 7.885 13.431 ( 0.829 4.514 3.451) 5.742 16.228 ( 11.523 5.499 -3.067) 13.132 16.734 ( -1.218 2.390 2.611) 3.743 ======================= 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 0.00e+00 0.00e+00 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| 2.161 ( -8.009 0.003 -5.695) 9.828 2.576 ( 6.313 6.426 15.014) 17.509 3.125 ( 3.264 5.116 -10.781) 12.371 3.487 ( -3.916 -3.903 8.541) 10.175 4.138 ( -3.333 9.491 -9.964) 14.159 4.390 ( -3.160 10.291 6.927) 12.801 4.841 ( -3.108 -4.570 -0.407) 5.542 5.542 ( -0.890 -6.603 -2.566) 7.139 7.344 ( -3.695 27.458 -1.505) 27.746 7.984 ( -0.750 20.199 1.647) 20.280 8.767 ( -19.600 4.425 -2.695) 20.273 9.014 ( -3.093 4.169 1.514) 5.407 9.739 ( 1.030 -1.074 0.211) 1.503 10.182 ( 1.438 4.844 -4.531) 6.787 10.300 ( 1.450 35.871 -0.999) 35.914 10.467 ( 6.000 1.041 1.911) 6.382 10.798 ( 6.836 -17.197 6.705) 19.683 11.717 ( -4.839 -6.899 -2.860) 8.899 11.818 ( -4.004 -6.936 -0.506) 8.025 12.236 ( -0.293 7.390 -1.610) 7.569 12.602 ( 6.188 7.413 -1.151) 9.725 13.475 ( -3.602 1.783 0.959) 4.131 16.437 ( -7.045 10.328 1.843) 12.637 16.788 ( -2.034 6.787 -1.167) 7.181 ======================= 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 0.00e+00 0.00e+00 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| 2.049 ( -7.880 5.002 -5.892) 11.038 2.743 ( -2.760 6.343 18.319) 19.581 3.237 ( 3.360 -0.132 -15.951) 16.301 3.355 ( -3.789 -0.346 16.058) 16.503 4.236 ( -6.935 10.751 -9.256) 15.791 4.446 ( -8.681 6.805 -1.784) 11.174 4.734 ( -6.184 4.442 7.384) 10.606 5.455 ( 1.441 -2.890 -4.663) 5.672 7.814 ( -7.075 29.591 -3.508) 30.626 8.261 ( -12.708 12.374 -1.437) 17.795 8.378 ( -23.675 10.179 1.455) 25.811 8.921 ( -13.334 7.809 0.254) 15.455 9.860 ( 6.221 2.032 1.542) 6.724 10.166 ( -0.437 -5.183 -6.409) 8.255 10.513 ( 15.190 -11.222 3.544) 19.215 10.686 ( 11.786 -11.213 7.082) 17.742 11.092 ( -4.665 28.780 1.743) 29.208 11.453 ( -9.548 -2.957 -2.958) 10.424 11.670 ( -2.458 -0.576 -5.748) 6.278 12.324 ( -3.677 5.187 -5.996) 8.739 12.890 ( 6.507 5.314 7.140) 11.026 13.368 ( -5.744 -1.131 -4.274) 7.248 16.427 ( -17.119 15.391 4.733) 23.502 16.882 ( -6.567 9.605 -4.179) 12.363 ======================= 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 0.00e+00 0.00e+00 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| 2.161 ( 0.000 8.113 -6.762) 10.562 2.579 ( -0.000 -3.241 3.910) 5.079 2.680 ( -0.000 6.792 3.200) 7.508 3.691 ( -0.000 8.250 21.837) 23.343 3.800 ( 0.000 0.485 -1.693) 1.761 4.238 ( 0.000 -1.857 -17.701) 17.798 5.010 ( 0.000 7.027 2.172) 7.355 5.781 ( -0.000 1.187 0.717) 1.387 6.693 ( -0.000 -0.008 0.051) 0.052 7.396 ( 0.000 2.378 -0.455) 2.421 8.722 ( 0.000 15.849 -2.343) 16.021 8.894 ( -0.000 5.143 2.401) 5.676 9.066 ( -0.000 -0.782 0.012) 0.782 9.783 ( 0.000 5.635 -0.334) 5.645 10.220 ( -0.000 -18.440 -4.267) 18.927 10.581 ( -0.000 -5.470 -0.075) 5.470 11.178 ( 0.000 3.013 0.847) 3.130 11.805 ( 0.000 0.916 -2.073) 2.266 12.056 ( 0.000 8.035 -0.690) 8.064 12.196 ( -0.000 -8.108 2.695) 8.544 12.366 ( -0.000 -3.381 2.298) 4.088 13.374 ( 0.000 0.866 -3.087) 3.206 16.173 ( 0.000 11.673 3.334) 12.140 16.712 ( 0.000 -1.308 -2.863) 3.147 ======================= 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 0.00e+00 0.00e+00 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| 2.162 ( 0.770 -9.355 -0.704) 9.413 2.527 ( -2.949 7.416 -9.760) 12.607 2.947 ( 11.815 1.555 2.403) 12.157 3.611 ( -8.100 -1.081 2.668) 8.597 3.970 ( 7.830 -0.931 13.547) 15.675 4.207 ( 7.024 -5.729 -14.730) 17.296 4.953 ( -5.591 -5.049 1.021) 7.602 5.684 ( -6.716 -2.449 2.748) 7.659 6.866 ( 18.585 -3.236 1.934) 18.963 7.606 ( 15.854 0.225 -2.552) 16.059 8.695 ( 2.558 -19.700 2.767) 20.057 8.950 ( 2.041 -2.629 -1.512) 3.656 9.439 ( 35.089 -0.710 0.204) 35.097 9.771 ( -1.308 -3.517 -0.352) 3.769 10.138 ( 1.794 7.482 5.533) 9.477 10.564 ( -4.067 7.884 -2.642) 9.256 11.104 ( -12.007 3.866 -4.773) 13.487 11.804 ( 0.306 -5.663 0.977) 5.755 11.962 ( -6.687 -5.663 1.995) 8.987 12.158 ( -1.742 4.067 0.189) 4.428 12.450 ( 7.711 4.554 3.214) 9.515 13.410 ( 3.919 -2.688 -1.489) 4.980 16.278 ( 5.341 -7.007 -1.626) 8.959 16.699 ( 2.414 -1.942 0.616) 3.159 ======================= 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 0.00e+00 0.00e+00 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| 1.978 ( 2.152 -9.609 1.091) 9.907 2.616 ( 5.177 -2.844 -17.430) 18.404 3.168 ( 6.612 1.615 1.329) 6.935 3.418 ( -5.378 -3.009 -0.661) 6.198 4.034 ( 8.593 -6.711 11.212) 15.639 4.269 ( 10.441 -8.108 -6.187) 14.596 4.700 ( -0.893 -10.999 -3.167) 11.481 5.523 ( -3.973 -1.114 5.712) 7.046 7.233 ( 27.077 -6.877 3.631) 28.172 7.932 ( 18.225 -4.130 -4.099) 19.132 8.241 ( 4.833 -30.192 5.204) 31.016 8.785 ( 5.391 -17.151 -1.597) 18.049 9.821 ( 2.023 6.301 -1.866) 6.876 10.210 ( 17.641 -1.467 0.739) 17.717 10.306 ( 22.447 1.207 3.473) 22.746 10.697 ( -6.829 14.490 -3.049) 16.306 10.992 ( -12.125 11.588 -4.383) 17.335 11.547 ( -6.361 -10.527 2.954) 12.649 11.739 ( -4.552 -4.371 4.291) 7.631 12.227 ( 3.514 -1.128 5.714) 6.802 12.755 ( 7.847 8.097 -2.166) 11.482 13.370 ( 1.102 -6.721 1.041) 6.889 16.154 ( 11.235 -19.329 -5.952) 23.136 16.718 ( 6.208 -5.396 4.664) 9.456 ======================= 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 0.00e+00 0.00e+00 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| 1.899 ( 6.497 -6.497 1.408) 9.296 2.628 ( 7.593 -7.593 -19.505) 22.265 3.270 ( 3.363 -3.363 -20.362) 20.910 3.313 ( -2.554 2.554 21.123) 21.430 4.067 ( 9.666 -9.666 7.861) 15.769 4.279 ( 7.640 -7.640 3.543) 11.370 4.565 ( 9.771 -9.771 -11.317) 17.861 5.479 ( -0.940 0.940 7.390) 7.509 7.603 ( 18.924 -18.924 2.430) 26.873 7.799 ( 18.211 -18.211 9.376) 27.408 8.107 ( 11.840 -11.840 -7.364) 18.293 8.636 ( 13.812 -13.812 0.611) 19.543 9.956 ( -2.544 2.544 -7.286) 8.127 10.175 ( -2.443 2.443 5.994) 6.919 10.788 ( 16.226 -16.226 -8.516) 24.476 10.791 ( -11.296 11.297 -2.761) 16.212 11.030 ( -9.269 9.269 -0.535) 13.120 11.287 ( 4.111 -4.111 7.461) 9.459 11.639 ( 0.342 -0.342 5.792) 5.812 12.237 ( 4.513 -4.513 9.761) 11.663 12.979 ( -1.217 1.217 -8.920) 9.085 13.253 ( 4.681 -4.681 6.504) 9.280 16.055 ( 18.510 -18.510 -7.323) 27.183 16.725 ( 8.241 -8.241 6.246) 13.223 ======================= 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 0.00e+00 0.00e+00 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| 1.973 ( -15.025 6.305 -7.380) 17.888 2.362 ( -6.759 -6.046 8.737) 12.593 2.807 ( -2.128 6.220 14.307) 15.745 3.515 ( -5.587 3.396 8.102) 10.411 3.864 ( -5.598 9.583 2.550) 11.388 4.195 ( -7.125 0.256 -12.467) 14.362 4.705 ( -17.207 -3.244 2.869) 17.744 5.691 ( -0.631 -4.306 -1.875) 4.738 6.851 ( -3.349 17.374 -3.527) 18.042 7.502 ( -4.354 14.862 3.232) 15.821 8.299 ( -26.731 2.179 -6.738) 27.653 8.641 ( -19.818 3.116 3.526) 20.369 9.425 ( -0.452 31.413 0.009) 31.416 9.735 ( -0.875 1.684 2.165) 2.879 10.540 ( 11.170 -4.753 -10.972) 16.363 10.750 ( 13.676 -3.180 1.461) 14.116 11.092 ( 7.114 -6.189 3.595) 10.091 11.741 ( -7.074 0.230 -5.212) 8.790 11.892 ( -4.680 -5.224 -2.735) 7.528 12.254 ( 6.079 -3.281 1.659) 7.104 12.556 ( 6.919 5.481 4.233) 9.789 13.371 ( -5.110 4.258 -4.980) 8.309 15.858 ( -24.156 6.296 5.746) 25.616 16.729 ( -1.721 1.821 -4.478) 5.131 ======================= 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 0.00e+00 0.00e+00 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| 1.852 ( -12.953 10.066 -9.103) 18.761 2.146 ( -10.873 3.872 14.659) 18.657 2.789 ( -3.356 0.903 22.596) 22.861 3.629 ( 0.459 8.400 -8.535) 11.984 3.974 ( -8.375 16.328 6.934) 19.617 4.012 ( -12.574 4.228 -4.592) 14.039 4.289 ( -19.334 0.796 3.540) 19.672 5.637 ( 2.230 -2.938 -4.339) 5.695 7.204 ( -5.202 24.410 -6.381) 25.761 7.718 ( -6.869 15.049 4.748) 17.211 7.788 ( -29.281 5.817 -9.406) 31.300 8.345 ( -20.953 10.794 4.072) 23.919 9.762 ( -1.389 3.006 9.031) 9.619 10.064 ( -6.269 29.232 4.733) 30.269 10.488 ( 0.210 -4.765 -11.823) 12.749 10.938 ( 12.097 -6.420 1.029) 13.734 11.253 ( 16.971 -6.688 -1.480) 18.301 11.525 ( -3.151 -9.535 -9.350) 13.721 11.727 ( -5.162 1.067 -3.868) 6.538 12.318 ( 0.120 1.633 -3.735) 4.078 12.782 ( 6.516 1.569 9.011) 11.231 13.315 ( -8.799 5.169 -8.241) 13.117 15.553 ( -25.576 16.043 7.088) 31.012 16.717 ( -4.830 3.984 -5.722) 8.482 ======================= 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 0.00e+00 0.00e+00 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| 1.714 ( 0.000 21.918 -8.321) 23.444 1.917 ( 0.000 23.260 7.895) 24.563 2.436 ( -0.000 3.196 14.856) 15.196 2.925 ( -0.000 11.444 15.423) 19.205 3.715 ( 0.000 6.274 -2.609) 6.795 4.119 ( 0.000 19.525 -2.935) 19.745 4.252 ( 0.000 20.613 0.913) 20.633 5.802 ( 0.000 -3.863 -2.340) 4.517 6.673 ( 0.000 2.024 -2.862) 3.506 7.171 ( -0.000 7.130 2.582) 7.583 7.889 ( 0.000 28.154 -6.763) 28.955 8.125 ( 0.000 20.752 -0.298) 20.755 9.134 ( 0.000 -1.818 -0.687) 1.944 9.573 ( -0.000 5.125 5.244) 7.332 10.904 ( 0.000 -2.416 -5.725) 6.214 11.174 ( 0.000 -17.341 -6.443) 18.499 11.389 ( -0.000 -19.447 -1.680) 19.519 11.546 ( 0.000 9.813 -0.553) 9.829 12.063 ( 0.000 -2.293 -6.567) 6.956 12.372 ( -0.000 -5.034 6.892) 8.535 12.540 ( -0.000 -6.365 2.854) 6.976 13.288 ( 0.000 8.979 -5.265) 10.408 15.070 ( 0.000 34.116 5.433) 34.546 16.811 ( 0.000 -0.367 -5.908) 5.920 ======================= 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 0.00e+00 0.00e+00 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| 2.154 ( 1.016 14.313 -5.096) 15.227 2.274 ( -0.419 12.638 -4.018) 13.268 2.493 ( 0.577 7.748 15.055) 16.941 3.286 ( 16.064 5.597 12.155) 20.907 3.883 ( 6.582 3.075 -2.086) 7.558 4.405 ( -2.722 10.813 -8.665) 14.122 4.635 ( -3.377 17.335 4.042) 18.117 5.695 ( -4.545 -2.332 0.848) 5.179 6.902 ( 18.700 0.341 -1.600) 18.771 7.463 ( 13.768 6.997 0.854) 15.467 8.421 ( 1.923 22.588 -5.252) 23.271 8.573 ( 2.930 20.214 3.246) 20.681 9.421 ( 29.760 -0.013 0.291) 29.761 9.704 ( 1.087 6.297 0.952) 6.460 10.718 ( -4.363 -17.803 -2.135) 18.454 10.770 ( -3.256 -13.009 -6.927) 15.094 11.036 ( -6.803 -6.179 2.184) 9.447 11.837 ( 5.150 8.736 -3.793) 10.827 11.962 ( -7.023 0.709 -4.424) 8.330 12.190 ( -0.702 -6.340 4.168) 7.620 12.427 ( 0.742 -7.907 7.218) 10.732 13.486 ( 5.379 3.989 -5.203) 8.480 15.765 ( 7.105 25.954 3.326) 27.114 16.805 ( 0.938 0.012 -2.827) 2.979 ======================= 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 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 606 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.182 ( -4.179 0.561 0.328) 4.229 2.518 ( -2.217 9.796 7.236) 12.379 2.839 ( 10.755 11.481 -4.907) 16.479 3.671 ( 14.666 -0.952 2.532) 14.913 4.050 ( 8.319 -2.775 0.745) 8.801 4.516 ( 0.677 4.455 -6.474) 7.888 4.759 ( -5.131 5.565 4.587) 8.851 5.531 ( -6.174 -2.489 2.057) 6.968 7.380 ( 27.060 -0.763 -0.302) 27.073 7.945 ( 19.983 5.395 0.232) 20.699 8.857 ( 4.338 11.624 -1.529) 12.501 8.929 ( 4.094 6.871 2.258) 8.311 9.819 ( 1.800 1.092 -3.181) 3.815 10.214 ( 22.598 -3.518 4.198) 23.252 10.277 ( 10.710 -10.433 -2.052) 15.091 10.423 ( -2.878 -5.518 1.967) 6.527 10.869 ( -8.765 3.985 -7.466) 12.184 11.686 ( -13.337 -1.841 1.706) 13.571 11.997 ( -3.020 -4.305 -5.254) 7.433 12.239 ( 10.278 -2.352 0.790) 10.573 12.376 ( 5.649 4.313 8.922) 11.406 13.600 ( 2.790 -2.004 -4.037) 5.301 16.351 ( 11.539 12.786 1.583) 17.296 16.860 ( 5.953 -1.894 -1.547) 6.436 ======================= 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 0.00e+00 0.00e+00 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 ( -0.085 -2.377 -1.775) 2.968 2.609 ( -4.952 7.301 17.676) 19.755 3.242 ( 11.734 3.710 -17.092) 21.062 3.788 ( 4.358 -4.382 -13.316) 14.680 4.127 ( 10.237 -6.848 11.715) 16.998 4.525 ( -0.134 -6.254 5.857) 8.569 4.850 ( 5.093 5.440 -2.551) 7.877 5.382 ( -3.607 -2.332 2.530) 4.985 7.881 ( 28.149 -5.467 1.972) 28.743 8.399 ( 17.985 -1.999 -0.236) 18.097 8.837 ( 6.776 -17.146 0.557) 18.444 9.131 ( 5.115 -2.688 -0.567) 5.806 9.750 ( -1.504 -1.075 -1.219) 2.215 10.047 ( -5.944 2.177 4.454) 7.740 10.290 ( -5.605 10.221 -1.132) 11.712 10.743 ( -7.460 5.427 -13.604) 16.437 11.125 ( 24.259 0.670 2.380) 24.385 11.383 ( -9.664 -3.346 10.135) 14.398 11.829 ( 4.585 -7.156 -4.503) 9.618 12.315 ( 7.004 -6.373 4.361) 10.425 12.751 ( 9.922 11.786 0.435) 15.412 13.501 ( -3.704 -6.747 -2.412) 8.066 16.716 ( 14.001 -2.687 -1.186) 14.305 16.945 ( 10.329 -6.318 0.988) 12.148 ======================= 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 0.00e+00 0.00e+00 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| 2.091 ( 2.447 -2.447 -2.298) 4.154 2.631 ( -5.697 5.697 19.952) 21.518 3.399 ( 7.227 -7.227 -20.699) 23.085 3.780 ( 1.467 -1.467 -19.540) 19.650 4.187 ( 8.237 -8.237 15.692) 19.543 4.407 ( 5.039 -5.039 10.768) 12.913 5.008 ( 3.729 -3.729 -7.903) 9.501 5.301 ( -0.954 0.954 6.140) 6.287 8.282 ( 16.038 -16.038 2.444) 22.813 8.328 ( 15.521 -15.521 5.460) 22.618 8.817 ( 13.163 -13.163 -8.796) 20.588 9.058 ( 9.216 -9.216 2.812) 13.334 9.864 ( -5.236 5.236 1.547) 7.565 9.906 ( -8.031 8.031 3.890) 12.005 10.444 ( -8.898 8.898 -11.705) 17.186 10.656 ( -4.168 4.168 -6.560) 8.820 11.250 ( -2.550 2.550 9.811) 10.453 11.293 ( 0.364 -0.364 6.861) 6.881 11.916 ( 13.873 -13.873 -8.421) 21.350 12.291 ( 7.011 -7.011 8.138) 12.827 13.118 ( -0.081 0.081 -6.209) 6.210 13.252 ( 0.128 -0.128 2.926) 2.931 16.818 ( 13.231 -13.231 -4.236) 19.185 16.996 ( 9.560 -9.560 4.185) 14.153 ======================= 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 0.00e+00 0.00e+00 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| 1.385 ( -21.169 12.930 -0.725) 24.816 1.480 ( -22.552 6.493 10.571) 25.739 2.324 ( -10.833 6.076 12.798) 17.834 2.825 ( -14.060 13.037 23.260) 30.145 3.653 ( -6.241 6.841 -2.565) 9.609 3.774 ( -11.379 -0.108 -2.166) 11.584 3.907 ( -14.269 3.175 0.049) 14.618 5.854 ( 4.393 -3.034 -4.079) 6.719 6.864 ( -1.534 20.829 -8.559) 22.571 7.188 ( -7.655 12.863 4.989) 15.778 7.367 ( -22.489 4.262 -8.050) 24.263 7.660 ( -22.954 -2.278 1.061) 23.091 9.386 ( -1.651 16.475 -0.410) 16.563 9.508 ( -4.529 3.526 7.054) 9.094 10.939 ( 6.890 -4.912 -8.833) 12.232 11.216 ( 2.039 -7.566 -1.173) 7.923 11.627 ( 5.168 5.920 -6.802) 10.394 11.751 ( 14.140 -2.013 -4.670) 15.027 11.989 ( 2.656 -11.341 -8.154) 14.219 12.372 ( 2.125 -3.551 4.011) 5.763 12.715 ( 4.688 3.172 4.393) 7.165 13.131 ( -12.069 5.644 -5.990) 14.608 14.515 ( -30.667 13.775 8.862) 34.767 16.778 ( -1.651 -1.285 -9.250) 9.484 ======================= 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 0.00e+00 0.00e+00 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| 0.624 ( 0.000 30.744 -0.000) 30.744 0.661 ( 0.000 32.209 -0.000) 32.209 1.166 ( 0.000 55.152 -0.000) 55.152 2.425 ( -0.000 -3.800 0.000) 3.800 3.479 ( 0.000 4.823 -0.000) 4.823 3.556 ( 0.000 12.016 -0.000) 12.016 3.695 ( 0.000 1.808 -0.000) 1.808 6.028 ( -0.000 -3.591 0.000) 3.591 6.667 ( 0.000 0.747 -0.000) 0.747 6.841 ( 0.000 4.802 -0.000) 4.802 6.957 ( 0.000 15.853 -0.000) 15.853 7.532 ( 0.000 10.055 -0.000) 10.055 9.202 ( -0.000 -0.863 0.000) 0.863 9.359 ( 0.000 1.274 -0.000) 1.274 11.165 ( -0.000 -4.901 0.000) 4.901 11.258 ( 0.000 3.874 -0.000) 3.874 12.036 ( -0.000 -20.596 0.000) 20.596 12.104 ( -0.000 -12.478 0.000) 12.478 12.312 ( -0.000 -1.866 0.000) 1.866 12.339 ( -0.000 -1.002 0.000) 1.002 12.731 ( -0.000 -3.459 0.000) 3.459 12.886 ( 0.000 11.258 -0.000) 11.258 13.537 ( 0.000 32.976 -0.000) 32.976 16.993 ( -0.000 -2.154 0.000) 2.154 ======================= 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 0.00e+00 0.00e+00 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| 1.353 ( 6.480 23.745 -0.000) 24.614 1.384 ( 14.248 26.121 -0.000) 29.754 2.315 ( -3.040 -2.595 -0.000) 3.997 2.446 ( 26.733 35.481 -0.000) 44.424 3.676 ( 6.424 6.884 -0.000) 9.416 3.797 ( 0.175 9.218 -0.000) 9.220 3.907 ( 3.895 15.837 -0.000) 16.309 5.893 ( -3.704 -5.387 0.000) 6.538 6.980 ( 25.037 -1.941 0.000) 25.112 7.106 ( 12.141 8.056 0.000) 14.571 7.450 ( 6.332 25.033 -0.000) 25.822 7.667 ( -9.736 20.372 -0.000) 22.579 9.405 ( 17.740 1.565 0.000) 17.809 9.417 ( 1.106 3.655 -0.000) 3.818 11.025 ( -3.220 -6.207 0.000) 6.992 11.232 ( -8.361 -1.428 -0.000) 8.482 11.717 ( 3.942 -6.930 0.000) 7.973 11.794 ( -1.054 -18.209 0.000) 18.240 12.116 ( -15.565 -1.537 -0.000) 15.640 12.287 ( 2.816 -2.397 0.000) 3.698 12.658 ( 0.357 -6.176 0.000) 6.186 13.200 ( 6.485 11.997 -0.000) 13.637 14.423 ( 15.155 33.976 -0.000) 37.203 16.883 ( -3.889 -2.197 -0.000) 4.467 ======================= 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 0.00e+00 0.00e+00 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| 1.810 ( 2.136 13.584 -0.000) 13.751 2.140 ( 8.298 13.300 -0.000) 15.676 2.280 ( 6.016 8.776 -0.000) 10.640 3.477 ( 27.624 10.498 0.000) 29.552 3.980 ( 9.479 6.946 0.000) 11.752 4.092 ( -1.285 19.792 -0.000) 19.834 4.242 ( 1.358 10.828 -0.000) 10.913 5.682 ( -5.426 -5.847 0.000) 7.977 7.394 ( 20.936 -1.767 0.000) 21.010 7.599 ( 17.583 10.078 0.000) 20.267 8.121 ( 5.880 25.109 -0.000) 25.788 8.133 ( 9.970 24.359 -0.000) 26.321 9.554 ( 2.132 6.536 -0.000) 6.875 9.963 ( 26.554 8.805 0.000) 27.975 10.842 ( -5.155 -1.512 -0.000) 5.372 10.919 ( -7.347 -12.489 0.000) 14.490 11.271 ( -9.423 -23.160 0.000) 25.003 11.781 ( -12.866 -2.030 -0.000) 13.025 11.846 ( 5.909 6.798 -0.000) 9.007 12.355 ( 6.981 -1.137 0.000) 7.073 12.469 ( -3.907 -8.746 0.000) 9.579 13.550 ( 6.644 7.532 -0.000) 10.044 15.409 ( 18.618 28.728 -0.000) 34.233 16.837 ( 1.242 1.718 -0.000) 2.120 ======================= 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 0.00e+00 0.00e+00 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| 2.033 ( 0.438 7.120 -0.000) 7.133 2.192 ( -1.577 1.774 -0.000) 2.374 2.940 ( 16.258 16.962 -0.000) 23.496 4.014 ( 18.392 -1.601 0.000) 18.462 4.277 ( 8.110 -0.064 0.000) 8.110 4.387 ( -4.212 11.680 -0.000) 12.417 4.443 ( 2.299 11.250 -0.000) 11.482 5.473 ( -4.493 -3.928 -0.000) 5.967 7.873 ( 22.757 5.689 0.000) 23.458 8.187 ( 19.371 10.695 0.000) 22.128 8.692 ( 6.914 16.372 -0.000) 17.772 8.752 ( 9.001 16.309 -0.000) 18.628 9.733 ( 0.359 6.697 -0.000) 6.707 10.441 ( -9.442 -15.239 0.000) 17.927 10.480 ( -6.697 -13.848 0.000) 15.383 10.782 ( -2.303 2.534 -0.000) 3.424 10.830 ( 18.148 3.902 0.000) 18.563 11.500 ( -9.174 -4.510 -0.000) 10.223 12.193 ( -3.375 -8.827 0.000) 9.450 12.193 ( 9.322 11.933 -0.000) 15.143 12.477 ( 6.475 -1.216 0.000) 6.589 13.703 ( 0.513 -0.372 0.000) 0.634 16.283 ( 18.109 20.396 -0.000) 27.275 17.005 ( 8.151 4.115 0.000) 9.131 ======================= 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 0.00e+00 0.00e+00 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| 2.142 ( -0.045 3.667 -0.000) 3.667 2.198 ( -1.078 1.186 -0.000) 1.603 3.539 ( 13.339 12.717 0.000) 18.429 4.175 ( 6.601 -7.054 0.000) 9.661 4.300 ( 2.487 -4.086 0.000) 4.784 4.380 ( -5.944 -0.156 -0.000) 5.946 4.827 ( 9.501 11.330 -0.000) 14.786 5.359 ( -2.232 -2.211 -0.000) 3.142 8.446 ( 23.957 1.668 0.000) 24.015 8.761 ( 19.046 5.306 0.000) 19.771 9.064 ( 2.096 12.969 -0.000) 13.138 9.079 ( 4.791 1.528 0.000) 5.029 9.670 ( -14.008 0.999 -0.000) 14.044 9.820 ( -12.553 -14.610 0.000) 19.262 10.343 ( 8.654 0.789 0.000) 8.690 10.838 ( -0.272 5.645 -0.000) 5.651 11.061 ( -2.882 -7.810 0.000) 8.325 11.248 ( -8.039 -2.874 -0.000) 8.537 12.171 ( 10.941 0.708 0.000) 10.964 12.521 ( 4.241 -3.831 0.000) 5.715 12.685 ( 10.751 13.918 -0.000) 17.587 13.559 ( -6.815 -6.984 0.000) 9.758 16.924 ( 14.652 9.830 0.000) 17.644 17.233 ( 8.386 -0.555 0.000) 8.404 ======================= 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 0.00e+00 0.00e+00 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| 2.188 ( -1.187 1.048 0.000) 1.584 2.188 ( -1.048 1.187 0.000) 1.584 3.983 ( -4.943 -7.905 0.000) 9.324 3.983 ( 7.905 4.943 0.000) 9.324 4.288 ( 2.519 -2.661 0.000) 3.664 4.288 ( 2.661 -2.519 0.000) 3.664 5.192 ( -6.162 -6.672 0.000) 9.082 5.192 ( 6.672 6.162 0.000) 9.082 8.846 ( 6.170 -19.943 0.000) 20.876 8.846 ( 19.943 -6.170 0.000) 20.876 9.267 ( -0.148 -5.539 0.000) 5.541 9.267 ( 5.539 0.148 0.000) 5.541 9.453 ( -10.834 10.774 -0.000) 15.279 9.453 ( -10.774 10.834 -0.000) 15.279 10.686 ( -4.267 -10.939 0.000) 11.742 10.686 ( 10.939 4.267 0.000) 11.742 11.008 ( -7.376 0.391 -0.000) 7.387 11.008 ( -0.391 7.376 -0.000) 7.387 12.428 ( 0.273 -8.419 0.000) 8.424 12.428 ( 8.419 -0.273 0.000) 8.424 13.181 ( -12.050 -10.591 -0.000) 16.043 13.181 ( 10.591 12.050 -0.000) 16.043 17.247 ( 1.227 -8.166 0.000) 8.258 17.247 ( 8.166 -1.227 0.000) 8.258 ======================= 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 0.00e+00 0.00e+00 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| 0.796 ( 0.000 -18.448 -15.268) 23.947 0.891 ( 0.000 -23.680 -19.647) 30.770 1.448 ( 0.000 -42.034 -26.376) 49.624 3.036 ( 0.000 29.081 -28.824) 40.945 3.449 ( -0.000 -4.865 3.010) 5.721 3.546 ( -0.000 -9.495 0.441) 9.505 3.703 ( -0.000 -2.841 -0.586) 2.901 5.966 ( -0.000 3.076 6.362) 7.067 6.558 ( -0.000 -2.522 8.051) 8.437 6.868 ( -0.000 -19.020 11.139) 22.042 6.952 ( 0.000 -2.945 -8.268) 8.777 7.286 ( -0.000 -23.594 8.166) 24.967 9.189 ( -0.000 0.775 1.363) 1.568 9.361 ( -0.000 -8.916 -0.372) 8.924 11.125 ( -0.000 7.699 3.238) 8.352 11.261 ( -0.000 -3.769 -0.334) 3.784 11.823 ( -0.000 17.271 13.507) 21.926 12.104 ( -0.000 14.589 7.659) 16.477 12.124 ( -0.000 0.766 9.906) 9.935 12.519 ( 0.000 1.971 -9.182) 9.391 12.616 ( -0.000 -4.595 8.064) 9.281 12.827 ( -0.000 -12.887 3.724) 13.414 13.808 ( 0.000 -20.434 -21.806) 29.884 16.643 ( -0.000 -14.933 19.305) 24.406 ======================= 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 0.00e+00 0.00e+00 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| 1.896 ( 12.498 3.551 -8.257) 15.394 2.108 ( 16.617 12.797 12.218) 24.272 2.360 ( 4.030 -0.054 -17.949) 18.396 3.599 ( 6.367 25.024 -8.899) 27.311 3.947 ( 7.530 8.557 2.818) 11.742 4.074 ( 17.212 -0.367 1.883) 17.318 4.246 ( 14.102 1.426 -0.848) 14.199 5.681 ( -4.816 -4.679 0.556) 6.738 7.328 ( 1.454 22.228 5.553) 22.958 7.638 ( 8.133 16.451 -3.247) 18.637 7.972 ( 27.085 6.119 8.668) 29.089 8.248 ( 22.695 10.297 -5.447) 25.510 9.611 ( 5.086 2.264 -5.567) 7.873 9.989 ( 8.268 27.291 -2.628) 28.637 10.727 ( -1.337 -5.535 10.506) 11.950 10.922 ( -12.770 -6.656 -0.501) 14.409 11.270 ( -21.471 -8.875 0.290) 23.235 11.702 ( 0.121 -10.383 7.325) 12.707 11.803 ( 6.156 3.659 3.518) 7.979 12.352 ( -1.487 4.724 0.430) 4.971 12.583 ( -7.627 -2.263 -9.608) 12.475 13.479 ( 8.011 6.559 6.795) 12.384 15.445 ( 27.925 17.896 -3.649) 33.367 16.806 ( 2.617 2.117 3.084) 4.565 ======================= 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 0.00e+00 0.00e+00 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| 2.114 ( 4.104 2.428 -8.402) 9.661 2.312 ( 4.899 -1.634 -7.755) 9.317 2.830 ( 14.640 14.435 6.225) 21.481 3.962 ( -2.636 7.904 10.399) 13.325 4.250 ( 1.766 10.233 -4.632) 11.371 4.399 ( 11.176 6.513 -0.029) 12.935 4.522 ( 11.051 -0.769 -5.093) 12.193 5.493 ( -3.953 -4.406 -1.537) 6.116 7.875 ( 6.049 24.565 -0.139) 25.300 8.187 ( 10.455 18.418 -0.216) 21.179 8.601 ( 20.506 6.843 6.150) 22.476 8.823 ( 13.613 8.724 -4.117) 16.685 9.756 ( 5.008 0.886 -2.187) 5.536 10.440 ( -15.784 -9.806 -0.020) 18.582 10.480 ( -10.034 -6.912 1.265) 12.250 10.613 ( -3.534 -2.329 8.652) 9.632 10.945 ( 6.882 18.834 -5.336) 20.750 11.498 ( -2.344 -7.740 0.257) 8.091 12.010 ( 2.909 3.092 8.660) 9.645 12.419 ( -0.733 3.304 -10.335) 10.875 12.464 ( -0.867 4.489 -0.765) 4.635 13.646 ( 0.312 0.739 5.513) 5.571 16.299 ( 20.099 17.747 -1.606) 26.861 16.992 ( 4.278 8.362 1.337) 9.488 ======================= 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 0.00e+00 0.00e+00 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| 2.195 ( -1.676 3.932 -7.643) 8.757 2.376 ( 6.325 -3.689 -13.741) 15.570 3.341 ( 9.426 11.622 15.223) 21.346 3.914 ( -5.259 -2.020 19.429) 20.230 4.407 ( -2.632 6.775 -10.475) 12.749 4.580 ( -0.036 -0.571 -9.589) 9.606 4.829 ( 10.424 9.547 -0.253) 14.137 5.364 ( -2.466 -2.808 -0.413) 3.760 8.476 ( 1.512 24.873 -2.743) 25.069 8.746 ( 6.066 18.530 1.420) 19.549 9.049 ( 13.391 3.625 1.076) 13.915 9.110 ( 2.309 3.736 -2.378) 4.995 9.709 ( 0.179 -12.277 -3.784) 12.848 9.824 ( -14.718 -12.822 -0.545) 19.527 10.249 ( -0.861 3.407 8.236) 8.954 10.595 ( 1.257 -2.696 14.566) 14.866 11.289 ( -3.358 -3.062 -12.289) 13.103 11.320 ( -0.650 -1.073 -7.099) 7.209 12.128 ( 1.072 11.987 4.192) 12.744 12.518 ( -2.743 2.909 0.518) 4.031 12.708 ( 11.647 9.889 -2.660) 15.509 13.520 ( -6.307 -6.560 3.676) 9.814 16.930 ( 9.487 14.509 -0.566) 17.345 17.227 ( -0.205 8.508 0.611) 8.533 ======================= 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 0.00e+00 0.00e+00 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| 2.217 ( -3.873 3.873 -7.704) 9.452 2.404 ( 5.319 -5.319 -15.274) 17.026 3.630 ( -4.381 4.381 20.896) 21.795 3.760 ( 2.068 -2.068 19.798) 20.013 4.458 ( -4.635 4.635 -13.107) 14.654 4.535 ( -0.859 0.859 -12.070) 12.131 5.137 ( -2.839 2.839 2.977) 4.997 5.236 ( 2.094 -2.094 -1.910) 3.525 8.866 ( -12.966 12.966 -2.585) 18.518 8.902 ( -12.759 12.759 -4.659) 18.636 9.215 ( -5.595 5.595 3.909) 8.826 9.282 ( -1.553 1.553 -0.024) 2.196 9.468 ( 11.358 -11.358 -1.996) 16.186 9.504 ( 11.537 -11.537 -4.677) 16.973 10.358 ( -3.710 3.710 17.646) 18.409 10.550 ( 3.861 -3.861 14.469) 15.465 11.184 ( -0.697 0.697 -15.667) 15.698 11.253 ( 1.800 -1.800 -12.274) 12.535 12.357 ( -7.134 7.134 3.862) 10.802 12.471 ( -1.280 1.280 -1.241) 2.195 13.125 ( -0.836 0.836 4.013) 4.183 13.196 ( 2.297 -2.297 -0.519) 3.290 17.221 ( -6.041 6.041 1.271) 8.637 17.274 ( -3.330 3.330 -1.275) 4.879 ======================= 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 0.00e+00 0.00e+00 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| 1.585 ( -0.000 -15.669 1.294) 15.723 2.123 ( 0.000 -19.331 -12.071) 22.790 2.804 ( 0.000 3.091 -17.415) 17.688 3.250 ( 0.000 -12.454 -17.728) 21.665 3.641 ( -0.000 -6.855 4.649) 8.283 3.995 ( -0.000 -13.237 9.384) 16.226 4.298 ( -0.000 -23.311 -3.135) 23.521 5.716 ( -0.000 -0.132 6.642) 6.643 6.585 ( -0.000 -4.916 5.808) 7.609 7.259 ( 0.000 -3.866 -6.132) 7.249 7.702 ( -0.000 -29.937 10.747) 31.807 8.158 ( -0.000 -23.185 -3.391) 23.431 9.108 ( -0.000 1.154 1.959) 2.274 9.721 ( 0.000 0.547 -9.252) 9.268 10.701 ( -0.000 -0.374 12.668) 12.674 11.108 ( 0.000 15.677 0.389) 15.682 11.334 ( 0.000 13.916 3.670) 14.392 11.529 ( -0.000 -8.748 1.184) 8.828 11.943 ( -0.000 -0.350 5.205) 5.217 12.503 ( 0.000 6.491 -6.072) 8.888 12.520 ( -0.000 1.716 6.709) 6.925 13.196 ( -0.000 -7.485 2.315) 7.835 15.222 ( -0.000 -30.464 -9.550) 31.926 16.661 ( -0.000 -3.989 8.591) 9.473 ======================= 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 0.00e+00 0.00e+00 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| 1.402 ( 8.330 -10.595 -5.392) 14.516 1.762 ( 4.875 -17.902 -16.533) 24.852 2.721 ( 3.312 -10.158 -22.728) 25.115 3.225 ( 13.311 -7.321 -15.740) 21.875 3.564 ( 5.872 -6.955 6.036) 10.922 3.713 ( 0.209 -11.969 4.015) 12.626 3.913 ( 2.158 -13.793 -0.665) 13.977 5.717 ( -1.373 1.638 10.079) 10.303 6.680 ( 18.197 -4.029 9.374) 20.862 7.118 ( 1.810 -28.137 11.204) 30.340 7.343 ( 12.943 -2.846 -6.407) 14.720 7.730 ( 3.904 -22.318 -5.410) 23.294 9.379 ( 21.332 -1.411 0.498) 21.384 9.683 ( 2.214 -9.257 -10.134) 13.903 10.701 ( -5.197 8.872 13.306) 16.816 11.191 ( -7.438 0.930 1.621) 7.669 11.496 ( 2.735 6.251 6.185) 9.209 11.637 ( -0.487 5.387 5.546) 7.746 11.843 ( -8.733 4.620 6.592) 11.877 12.357 ( -6.056 -1.799 7.164) 9.551 12.783 ( 9.445 3.164 -2.223) 10.206 13.037 ( 1.124 -10.285 1.499) 10.454 14.755 ( 10.880 -23.846 -14.598) 30.002 16.564 ( 1.974 -6.224 11.511) 13.234 ======================= 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 0.00e+00 0.00e+00 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| 2.274 ( -1.743 -2.722 -5.106) 6.043 2.400 ( 9.516 9.095 7.771) 15.286 3.025 ( 6.486 3.431 -15.259) 16.931 3.565 ( -3.406 0.006 10.702) 11.231 4.161 ( 1.061 11.149 -7.759) 13.624 4.380 ( 4.135 8.025 6.718) 11.253 4.826 ( 4.726 -5.022 -2.050) 7.194 5.563 ( -1.261 -6.717 -0.549) 6.857 7.369 ( 1.263 27.386 0.877) 27.429 7.957 ( 3.475 20.295 -0.979) 20.614 8.819 ( 16.143 4.419 2.313) 16.896 8.976 ( 4.622 4.093 -2.277) 6.580 9.761 ( -1.536 -0.101 2.258) 2.732 10.232 ( -4.775 15.538 1.724) 16.346 10.298 ( -2.554 24.438 -2.679) 24.717 10.450 ( -4.981 -2.026 -0.311) 5.387 10.747 ( -2.396 -15.054 2.535) 15.453 11.718 ( 3.393 -8.709 -1.358) 9.445 11.891 ( -1.252 -5.268 5.224) 7.524 12.247 ( -0.999 8.924 -0.113) 8.981 12.549 ( -1.517 5.405 -6.664) 8.714 13.509 ( 0.362 2.496 4.066) 4.784 16.393 ( 10.937 10.738 -2.387) 15.512 16.822 ( -0.888 6.696 2.042) 7.057 ======================= 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 0.00e+00 0.00e+00 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| 2.196 ( -6.302 3.780 -8.447) 11.197 2.715 ( 5.276 5.990 11.660) 14.130 3.168 ( 3.841 0.470 -14.503) 15.010 3.445 ( -5.223 -1.130 18.515) 19.271 4.347 ( -3.934 10.565 -8.254) 13.972 4.586 ( -3.921 7.998 0.321) 8.913 4.800 ( -0.468 1.441 1.922) 2.447 5.432 ( 0.465 -4.416 -1.960) 4.854 7.926 ( -3.772 29.511 -2.133) 29.827 8.381 ( -2.132 18.766 1.437) 18.941 8.867 ( -19.044 5.323 -2.340) 19.911 9.111 ( -3.158 5.183 1.570) 6.269 9.742 ( 3.519 1.381 -0.704) 3.845 10.152 ( 3.651 -8.682 -4.875) 10.605 10.269 ( 4.736 -9.445 -0.089) 10.566 10.494 ( 6.887 -9.352 10.559) 15.697 11.147 ( -1.141 29.468 -0.246) 29.491 11.585 ( -2.365 -5.718 -7.769) 9.932 11.739 ( -4.817 2.164 2.873) 6.012 12.382 ( -2.230 6.265 -2.102) 6.974 12.751 ( 6.547 7.392 1.500) 9.988 13.465 ( -3.760 -2.871 0.101) 4.732 16.685 ( -6.789 13.912 1.754) 15.579 16.970 ( -2.473 10.784 -1.519) 11.168 ======================= 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 0.00e+00 0.00e+00 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| 2.172 ( -6.855 6.855 -9.337) 13.460 2.829 ( -1.255 1.255 11.830) 11.962 3.208 ( 1.249 -1.249 -13.081) 13.200 3.374 ( -1.363 1.363 20.269) 20.361 4.432 ( -7.794 7.794 -8.640) 14.005 4.565 ( -5.949 5.949 -5.068) 9.822 4.848 ( -5.577 5.577 8.214) 11.387 5.398 ( 2.806 -2.806 -3.414) 5.235 8.344 ( -16.803 16.803 -3.182) 23.975 8.471 ( -15.002 15.002 -8.312) 22.787 8.637 ( -13.868 13.868 8.632) 21.428 9.084 ( -7.955 7.955 0.075) 11.251 9.895 ( 0.157 -0.157 -0.475) 0.524 10.009 ( 9.092 -9.092 -6.369) 14.349 10.249 ( 14.115 -14.115 6.450) 20.978 10.497 ( 6.681 -6.681 7.529) 12.081 11.402 ( -1.322 1.322 -3.583) 4.041 11.439 ( -3.309 3.309 -5.821) 7.469 11.805 ( -12.348 12.348 0.791) 17.481 12.415 ( -3.685 3.685 -4.350) 6.788 12.952 ( -0.338 0.338 10.214) 10.225 13.343 ( 0.591 -0.591 -6.360) 6.415 16.742 ( -14.868 14.868 3.315) 21.286 17.071 ( -8.144 8.144 -3.252) 11.968 ======================= 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 0.00e+00 0.00e+00 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| 2.145 ( 0.000 -8.184 -5.287) 9.743 2.652 ( 0.000 9.080 -3.365) 9.683 2.732 ( 0.000 -1.646 -1.835) 2.465 3.774 ( -0.000 -3.008 0.792) 3.111 3.815 ( -0.000 3.923 20.464) 20.836 4.135 ( 0.000 -8.021 -18.277) 19.959 5.019 ( -0.000 -6.023 1.299) 6.161 5.764 ( -0.000 -3.181 2.411) 3.992 6.664 ( -0.000 -2.856 2.760) 3.972 7.428 ( 0.000 0.776 -3.451) 3.537 8.669 ( -0.000 -19.727 2.778) 19.921 8.936 ( 0.000 -2.611 -1.789) 3.165 9.054 ( -0.000 -0.364 1.151) 1.207 9.784 ( -0.000 -6.678 -0.590) 6.704 10.123 ( -0.000 11.122 5.631) 12.467 10.606 ( 0.000 7.622 -2.963) 8.178 11.237 ( 0.000 2.072 -4.705) 5.141 11.767 ( -0.000 -4.180 1.642) 4.491 12.042 ( -0.000 -6.726 0.676) 6.760 12.247 ( 0.000 9.956 -2.282) 10.214 12.320 ( -0.000 -1.200 6.838) 6.943 13.361 ( 0.000 -2.011 -1.735) 2.656 16.224 ( -0.000 -6.983 -1.465) 7.135 16.677 ( -0.000 -1.936 0.354) 1.968 ======================= 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 0.00e+00 0.00e+00 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| 1.947 ( 1.201 -11.164 -5.372) 12.447 2.572 ( -1.210 -4.111 -11.942) 12.688 2.992 ( 9.952 4.058 -2.756) 11.095 3.556 ( -7.963 -4.504 1.406) 9.256 3.907 ( 4.238 -5.391 15.186) 16.663 4.052 ( 10.359 -9.183 -13.165) 19.104 4.745 ( -2.785 -15.350 -1.209) 15.647 5.610 ( -4.242 -4.564 6.103) 8.722 6.770 ( 17.600 -6.037 4.239) 19.083 7.588 ( 14.369 -1.792 -5.060) 15.339 8.167 ( 2.554 -30.473 6.034) 31.169 8.706 ( 2.488 -19.108 -2.814) 19.474 9.420 ( 34.097 -1.002 0.509) 34.115 9.782 ( 1.705 4.903 -2.188) 5.634 10.341 ( -3.795 9.299 8.486) 13.149 10.801 ( -3.564 13.968 -3.585) 14.854 11.181 ( -6.165 3.457 -5.128) 8.732 11.653 ( -1.747 -8.171 3.207) 8.950 11.844 ( -6.545 -5.768 2.271) 9.015 12.221 ( -3.351 1.789 5.904) 7.021 12.583 ( 8.989 7.496 0.398) 11.711 13.330 ( 2.392 -5.084 -0.841) 5.681 15.983 ( 5.749 -20.767 -6.454) 22.494 16.635 ( 2.254 -4.896 4.743) 7.180 ======================= 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 0.00e+00 0.00e+00 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| 1.797 ( 3.656 -7.736 -4.562) 9.697 2.477 ( 6.544 -9.878 -17.950) 21.508 3.187 ( 4.450 -0.605 -13.026) 13.778 3.368 ( -2.599 -1.388 12.756) 13.092 3.878 ( 8.175 -8.679 8.967) 14.919 4.100 ( 11.201 -7.736 -3.660) 14.096 4.402 ( 4.994 -18.255 -8.438) 20.721 5.496 ( -0.863 -1.478 9.810) 9.958 7.085 ( 26.372 -7.460 5.343) 27.923 7.608 ( 5.692 -31.338 8.040) 32.849 7.834 ( 14.987 -5.698 -6.575) 17.329 8.402 ( 8.923 -19.740 -1.451) 21.712 9.942 ( 5.196 3.619 -8.086) 10.270 10.166 ( 28.979 -1.129 -4.760) 29.389 10.311 ( -1.233 -2.080 4.798) 5.372 10.956 ( -5.754 8.429 -0.503) 10.218 11.210 ( -3.119 6.610 2.549) 7.741 11.372 ( -12.640 -1.059 5.163) 13.695 11.652 ( -1.315 -3.729 3.512) 5.288 12.173 ( 1.008 -4.241 11.070) 11.898 12.906 ( 7.719 6.530 -3.129) 10.584 13.212 ( 0.077 -8.749 1.244) 8.838 15.723 ( 13.849 -21.949 -9.796) 27.741 16.580 ( 5.707 -7.778 7.982) 12.521 ======================= 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 0.00e+00 0.00e+00 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| 2.118 ( -12.893 6.672 -11.667) 18.624 2.305 ( -4.316 1.446 13.231) 13.992 2.888 ( -6.341 2.575 19.342) 20.517 3.613 ( 1.375 4.542 -9.889) 10.969 4.101 ( -4.704 13.365 6.031) 15.399 4.237 ( -9.610 4.716 -6.197) 12.369 4.641 ( -13.849 -2.578 3.260) 14.459 5.595 ( 1.926 -4.736 -1.461) 5.317 7.305 ( -4.551 26.395 -3.423) 27.002 7.854 ( -6.353 18.546 3.316) 19.882 8.364 ( -26.879 4.294 -6.517) 27.989 8.737 ( -17.126 6.425 3.113) 18.555 9.774 ( 0.022 1.961 2.574) 3.236 10.176 ( -5.584 35.569 2.666) 36.104 10.458 ( 5.288 -0.491 -9.891) 11.226 10.651 ( 14.200 -6.814 1.175) 15.794 10.919 ( 14.341 -10.100 2.983) 17.792 11.622 ( -5.427 -8.607 -4.404) 11.088 11.841 ( -5.270 -1.223 -5.479) 7.700 12.288 ( 2.539 5.381 -1.018) 6.037 12.642 ( 6.690 3.143 9.089) 11.715 13.456 ( -4.952 3.582 -6.876) 9.200 16.047 ( -22.135 12.447 4.603) 25.808 16.801 ( -2.992 5.563 -3.548) 7.244 ======================= 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 0.00e+00 0.00e+00 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| 2.052 ( -9.784 9.784 -12.308) 18.518 2.265 ( -6.874 6.874 16.398) 19.063 2.840 ( -4.145 4.145 21.642) 22.422 3.696 ( 0.380 -0.380 -17.044) 17.053 4.164 ( -9.932 9.932 -2.195) 14.216 4.320 ( -7.893 7.893 -0.703) 11.185 4.334 ( -11.880 11.880 11.990) 20.641 5.575 ( 3.232 -3.232 -2.268) 5.103 7.653 ( -16.687 16.687 -2.365) 23.717 7.994 ( -12.173 12.173 3.921) 17.656 8.000 ( -17.782 17.782 -10.355) 27.195 8.610 ( -14.587 14.587 3.066) 20.855 9.798 ( -1.070 1.070 7.837) 7.982 10.327 ( -0.032 0.032 -7.955) 7.955 10.654 ( -14.309 14.309 3.825) 20.595 10.755 ( 11.998 -11.998 1.080) 17.002 11.019 ( 12.452 -12.452 0.553) 17.618 11.440 ( -0.223 0.223 -7.278) 7.285 11.769 ( -3.035 3.035 -6.806) 8.047 12.373 ( -2.755 2.755 -4.456) 5.919 12.761 ( 3.096 -3.096 12.590) 13.329 13.424 ( -5.153 5.153 -9.657) 12.098 15.932 ( -20.837 20.837 4.921) 29.876 16.827 ( -6.539 6.539 -4.000) 10.076 ======================= 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 0.00e+00 0.00e+00 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| 2.112 ( 0.000 17.446 -12.776) 21.624 2.332 ( 0.000 17.667 5.137) 18.399 2.475 ( -0.000 1.085 10.366) 10.423 3.108 ( -0.000 7.560 16.729) 18.357 3.812 ( 0.000 3.116 -2.171) 3.798 4.437 ( 0.000 11.024 -9.502) 14.553 4.674 ( 0.000 18.729 3.972) 19.145 5.748 ( -0.000 -1.170 0.649) 1.338 6.695 ( 0.000 0.034 -0.341) 0.343 7.313 ( 0.000 6.651 -0.209) 6.654 8.404 ( 0.000 21.940 -5.358) 22.585 8.545 ( 0.000 20.259 2.913) 20.467 9.095 ( -0.000 -1.919 -0.116) 1.923 9.692 ( 0.000 6.194 0.561) 6.219 10.763 ( -0.000 -16.456 -0.640) 16.469 10.807 ( 0.000 -17.914 -7.641) 19.476 11.117 ( -0.000 -2.599 1.138) 2.838 11.753 ( 0.000 9.933 -1.598) 10.060 12.014 ( 0.000 -2.113 -3.200) 3.835 12.263 ( -0.000 -5.718 4.663) 7.378 12.404 ( -0.000 -6.821 4.185) 8.003 13.421 ( 0.000 4.033 -4.888) 6.337 15.693 ( 0.000 26.753 3.689) 27.006 16.799 ( 0.000 -0.781 -3.281) 3.373 ======================= 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 0.00e+00 0.00e+00 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| 2.303 ( -6.925 0.981 -2.907) 7.574 2.508 ( 2.466 12.146 -7.874) 14.683 2.694 ( 4.310 9.811 7.540) 13.103 3.378 ( 12.174 3.671 14.000) 18.913 3.900 ( 6.076 -1.524 -0.865) 6.324 4.534 ( -1.630 1.781 -11.938) 12.180 4.873 ( -5.338 6.259 4.983) 9.618 5.666 ( -6.550 -1.244 2.463) 7.107 6.893 ( 19.721 -1.567 0.324) 19.786 7.587 ( 14.319 5.052 -0.975) 15.215 8.787 ( 2.449 11.977 -1.729) 12.346 8.865 ( 2.144 6.873 2.360) 7.577 9.424 ( 33.619 0.414 0.588) 33.627 9.799 ( 0.894 2.842 -0.926) 3.120 10.286 ( -0.576 -23.160 -1.757) 23.234 10.545 ( -4.927 -3.016 -0.656) 5.814 11.077 ( -9.803 5.809 -2.749) 11.721 11.901 ( -1.863 -1.895 -3.505) 4.398 12.049 ( -3.544 -3.608 -0.330) 5.068 12.076 ( 1.875 4.144 0.895) 4.636 12.296 ( 2.498 -3.520 8.471) 9.507 13.514 ( 4.886 -0.954 -3.889) 6.317 16.172 ( 6.072 13.692 2.211) 15.140 16.786 ( 1.793 -2.216 -2.233) 3.621 ======================= 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 0.00e+00 0.00e+00 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| 2.158 ( -4.064 -2.593 -5.749) 7.502 2.701 ( -3.796 8.117 13.127) 15.894 3.008 ( 10.913 4.622 -12.211) 17.016 3.635 ( 10.295 -1.971 0.105) 10.482 3.944 ( 7.498 -7.610 5.542) 12.035 4.509 ( 1.539 -4.949 -4.235) 6.693 4.822 ( -2.283 1.018 1.057) 2.714 5.475 ( -5.869 -3.454 3.443) 7.631 7.316 ( 27.217 -5.568 1.122) 27.804 8.013 ( 19.474 1.209 -1.033) 19.539 8.723 ( 4.747 -20.793 1.527) 21.383 9.036 ( 4.145 -1.821 -0.673) 4.577 9.771 ( -1.136 -3.059 -2.866) 4.343 10.054 ( 2.193 0.816 7.048) 7.426 10.302 ( 41.999 2.276 -0.698) 42.067 10.502 ( -5.873 10.039 -1.240) 11.697 10.971 ( -11.030 5.908 -9.317) 15.600 11.617 ( -12.975 -5.055 5.802) 15.085 11.862 ( -3.804 -7.581 -3.724) 9.263 12.164 ( 7.202 -4.489 5.593) 10.164 12.555 ( 9.397 10.796 2.125) 14.470 13.522 ( 1.411 -5.423 -2.725) 6.231 16.461 ( 10.834 -2.292 -0.628) 11.091 16.777 ( 5.848 -6.096 0.065) 8.447 ======================= 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 0.00e+00 0.00e+00 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| 2.062 ( 0.168 -2.760 -7.568) 8.057 2.740 ( -5.238 5.722 20.464) 21.885 3.217 ( 10.237 -5.846 -19.196) 22.526 3.719 ( 4.561 -3.556 -16.345) 17.338 3.984 ( 11.476 -6.281 15.799) 20.513 4.352 ( 0.664 -10.000 6.910) 12.173 4.893 ( 6.430 -1.480 -8.011) 10.378 5.333 ( -1.941 -2.405 7.007) 7.659 7.745 ( 29.005 -7.455 2.857) 30.084 8.181 ( 6.760 -22.782 3.883) 24.079 8.490 ( 17.921 -11.985 -6.501) 22.518 8.904 ( 6.299 -16.327 1.715) 17.584 9.871 ( 1.116 9.880 0.269) 9.947 10.081 ( -5.928 1.107 2.351) 6.472 10.582 ( -6.868 16.561 -2.862) 18.156 10.857 ( -13.268 5.662 -9.493) 17.268 11.103 ( 25.821 -2.348 0.213) 25.929 11.322 ( -4.992 -3.641 9.314) 11.177 11.676 ( 3.511 -8.112 -5.640) 10.486 12.157 ( 6.164 -9.061 10.227) 14.990 12.972 ( 9.874 9.667 -1.779) 13.932 13.344 ( -4.471 -8.696 -0.900) 9.819 16.532 ( 14.185 -13.975 -5.568) 20.677 16.787 ( 10.197 -9.402 5.184) 14.807 ======================= 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 0.00e+00 0.00e+00 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| 1.648 ( -11.495 11.495 10.054) 19.114 1.732 ( -18.717 18.717 -5.599) 27.055 2.346 ( 1.066 -1.066 14.174) 14.254 3.275 ( -25.328 25.328 17.551) 39.888 3.791 ( -4.749 4.749 -4.817) 8.265 3.822 ( -8.051 8.051 -0.519) 11.397 4.023 ( -8.481 8.481 -1.117) 12.045 5.777 ( 4.495 -4.495 -2.499) 6.831 7.260 ( -10.090 10.090 -8.930) 16.833 7.457 ( -18.775 18.775 -9.471) 28.191 7.496 ( -7.312 7.312 3.205) 10.826 7.804 ( -18.576 18.576 7.136) 27.222 9.529 ( -3.286 3.286 6.853) 8.280 9.766 ( -14.527 14.527 2.652) 20.715 10.804 ( 6.385 -6.385 -10.569) 13.901 11.106 ( 5.733 -5.733 0.063) 8.108 11.665 ( 14.468 -14.468 -1.755) 20.536 11.717 ( -2.196 2.196 -3.502) 4.680 11.717 ( 4.181 -4.181 -10.741) 12.261 12.355 ( -0.589 0.589 0.148) 0.846 12.706 ( 3.861 -3.861 8.054) 9.730 13.293 ( -9.600 9.600 -7.181) 15.358 14.906 ( -24.275 24.275 5.912) 34.835 16.769 ( -0.709 0.709 -5.492) 5.582 ======================= 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 0.00e+00 0.00e+00 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| 1.230 ( 0.000 29.219 -0.000) 29.219 1.284 ( 0.000 29.420 -0.000) 29.420 2.149 ( 0.000 40.278 -0.000) 40.278 2.351 ( -0.000 -2.825 0.000) 2.825 3.604 ( 0.000 7.064 -0.000) 7.064 3.798 ( 0.000 9.999 -0.000) 9.999 3.871 ( 0.000 18.261 -0.000) 18.261 5.935 ( -0.000 -5.407 0.000) 5.407 6.685 ( 0.000 0.976 -0.000) 0.976 6.974 ( 0.000 8.025 -0.000) 8.025 7.390 ( 0.000 25.987 -0.000) 25.987 7.801 ( 0.000 15.857 -0.000) 15.857 9.177 ( -0.000 -1.592 0.000) 1.592 9.407 ( 0.000 3.770 -0.000) 3.770 11.049 ( -0.000 -5.772 0.000) 5.772 11.372 ( 0.000 7.435 -0.000) 7.435 11.632 ( -0.000 -19.240 0.000) 19.240 11.803 ( -0.000 -17.299 0.000) 17.299 12.257 ( -0.000 -3.617 0.000) 3.617 12.309 ( -0.000 -1.885 0.000) 1.885 12.631 ( -0.000 -6.126 0.000) 6.126 13.131 ( 0.000 12.123 -0.000) 12.123 14.267 ( 0.000 37.858 -0.000) 37.858 16.936 ( -0.000 -3.221 0.000) 3.221 ======================= 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 0.00e+00 0.00e+00 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| 1.810 ( -1.570 21.013 -0.000) 21.072 1.899 ( 10.356 24.433 -0.000) 26.537 2.297 ( -2.682 0.929 -0.000) 2.838 2.957 ( 21.604 15.047 0.000) 26.327 3.812 ( 6.569 6.194 0.000) 9.029 4.122 ( -1.381 21.935 -0.000) 21.978 4.240 ( -0.753 16.429 -0.000) 16.446 5.779 ( -3.886 -5.627 0.000) 6.839 6.940 ( 20.868 -1.531 0.000) 20.924 7.281 ( 12.460 9.018 0.000) 15.381 7.993 ( 4.275 27.680 -0.000) 28.008 8.098 ( -2.310 21.296 -0.000) 21.421 9.419 ( 24.305 0.103 0.000) 24.305 9.527 ( 0.758 7.296 -0.000) 7.335 10.928 ( -2.427 -4.207 0.000) 4.857 11.094 ( -10.811 -10.794 -0.000) 15.277 11.380 ( -2.543 -23.032 0.000) 23.172 11.705 ( 8.908 5.457 0.000) 10.446 12.081 ( -14.703 -1.978 -0.000) 14.835 12.220 ( 5.200 -4.216 0.000) 6.695 12.511 ( -0.189 -8.123 0.000) 8.125 13.417 ( 5.944 8.923 -0.000) 10.722 15.116 ( 10.014 33.603 -0.000) 35.063 16.849 ( -1.800 -1.158 -0.000) 2.140 ======================= 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 0.00e+00 0.00e+00 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| 2.066 ( -3.854 11.455 -0.000) 12.086 2.245 ( -3.509 3.205 -0.000) 4.753 2.623 ( 14.573 18.648 -0.000) 23.667 3.584 ( 23.226 2.193 0.000) 23.329 4.081 ( 9.965 2.524 0.000) 10.280 4.462 ( -3.142 10.818 -0.000) 11.265 4.470 ( -4.073 14.476 -0.000) 15.038 5.576 ( -5.471 -4.460 -0.000) 7.059 7.385 ( 24.905 0.456 0.000) 24.910 7.791 ( 19.170 8.841 0.000) 21.111 8.569 ( 4.952 19.236 -0.000) 19.864 8.600 ( 5.938 20.555 -0.000) 21.395 9.714 ( 1.156 8.790 -0.000) 8.866 10.110 ( 34.708 6.059 0.000) 35.232 10.618 ( -6.450 -15.590 0.000) 16.872 10.773 ( -6.620 -25.875 0.000) 26.708 10.864 ( -5.864 3.126 -0.000) 6.645 11.736 ( -14.277 -2.692 -0.000) 14.529 12.030 ( 7.258 11.042 -0.000) 13.213 12.274 ( -4.149 -10.226 0.000) 11.035 12.304 ( 10.070 -3.726 0.000) 10.738 13.651 ( 4.423 2.253 0.000) 4.964 15.951 ( 14.149 24.013 -0.000) 27.872 16.876 ( 4.186 1.588 0.000) 4.477 ======================= 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 0.00e+00 0.00e+00 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| 2.168 ( -2.782 6.034 -0.000) 6.645 2.235 ( -2.822 2.347 -0.000) 3.670 3.255 ( 14.553 14.254 0.000) 20.371 3.951 ( 15.121 -4.843 0.000) 15.878 4.217 ( 5.902 -5.595 0.000) 8.132 4.506 ( -6.170 0.441 -0.000) 6.185 4.678 ( 4.361 11.336 -0.000) 12.146 5.413 ( -3.495 -2.419 -0.000) 4.251 7.930 ( 26.875 -0.356 0.000) 26.877 8.358 ( 20.733 5.850 0.000) 21.543 8.974 ( 5.162 3.224 0.000) 6.086 8.991 ( 4.695 12.927 -0.000) 13.753 9.879 ( -4.268 7.328 -0.000) 8.480 10.055 ( -10.107 -19.514 0.000) 21.976 10.248 ( -1.820 -6.585 0.000) 6.832 10.869 ( -2.869 5.952 -0.000) 6.607 10.935 ( 20.627 4.225 0.000) 21.055 11.400 ( -9.619 -5.731 -0.000) 11.196 12.019 ( 1.596 -7.956 0.000) 8.115 12.384 ( 8.445 -1.406 0.000) 8.561 12.487 ( 9.753 10.240 -0.000) 14.141 13.651 ( -2.168 -4.535 0.000) 5.026 16.614 ( 15.323 11.616 0.000) 19.228 17.037 ( 9.848 -1.550 0.000) 9.969 ======================= 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 0.00e+00 0.00e+00 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| 2.211 ( -1.871 3.109 -0.000) 3.629 2.226 ( -2.161 1.679 -0.000) 2.737 3.760 ( 11.855 8.662 0.000) 14.683 4.011 ( 5.342 -9.068 0.000) 10.525 4.193 ( 5.878 -5.805 0.000) 8.261 4.310 ( -4.802 -6.377 0.000) 7.983 5.030 ( 8.424 8.500 -0.000) 11.968 5.291 ( -3.532 -4.853 0.000) 6.002 8.390 ( 24.819 -5.641 0.000) 25.452 8.680 ( 10.560 -14.203 0.000) 17.698 9.038 ( 12.134 -2.967 0.000) 12.492 9.228 ( 3.665 -3.033 0.000) 4.758 9.649 ( -7.970 2.632 -0.000) 8.393 9.769 ( -15.850 6.435 -0.000) 17.106 10.418 ( 11.726 7.480 0.000) 13.909 10.856 ( -10.061 -11.149 0.000) 15.017 10.992 ( -0.121 9.206 -0.000) 9.206 11.203 ( -8.053 -1.889 -0.000) 8.271 12.165 ( 16.594 -1.583 0.000) 16.669 12.384 ( 4.548 -9.965 0.000) 10.954 12.965 ( 10.723 13.289 -0.000) 17.076 13.397 ( -8.971 -8.937 -0.000) 12.662 17.017 ( 13.697 -0.793 0.000) 13.720 17.138 ( 9.008 -8.613 0.000) 12.463 ======================= 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 0.00e+00 0.00e+00 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| 0.600 ( 0.000 -0.000 -29.456) 29.456 0.600 ( 0.000 -0.000 -29.456) 29.456 0.867 ( 0.000 -0.000 -43.105) 43.105 3.397 ( -0.000 0.000 3.054) 3.054 3.397 ( -0.000 0.000 3.054) 3.054 3.682 ( -0.000 0.000 0.045) 0.045 3.749 ( -0.000 0.000 3.215) 3.215 6.000 ( -0.000 0.000 6.840) 6.840 6.530 ( -0.000 0.000 8.736) 8.736 6.530 ( -0.000 0.000 8.736) 8.736 6.922 ( 0.000 -0.000 -9.037) 9.037 6.922 ( 0.000 -0.000 -9.037) 9.037 9.197 ( -0.000 0.000 1.449) 1.449 9.197 ( -0.000 0.000 1.449) 1.449 11.223 ( 0.000 -0.000 -0.441) 0.441 11.223 ( 0.000 -0.000 -0.441) 0.441 12.132 ( -0.000 0.000 10.304) 10.304 12.132 ( -0.000 0.000 10.304) 10.304 12.254 ( -0.000 0.000 31.730) 31.730 12.539 ( 0.000 -0.000 -9.448) 9.448 12.539 ( 0.000 -0.000 -9.448) 9.448 12.631 ( -0.000 0.000 10.769) 10.769 13.602 ( 0.000 -0.000 -29.447) 29.447 16.322 ( -0.000 0.000 3.809) 3.809 ======================= 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 0.00e+00 0.00e+00 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| 1.997 ( 6.263 6.263 -9.801) 13.210 2.254 ( 2.070 2.070 0.486) 2.967 2.521 ( 14.930 14.930 -3.335) 21.375 3.981 ( 3.412 3.412 11.083) 12.088 4.092 ( 13.739 13.739 -10.901) 22.279 4.181 ( 9.745 9.745 -0.286) 13.784 4.314 ( 6.334 6.334 -1.132) 9.030 5.583 ( -4.832 -4.832 -0.827) 6.884 7.693 ( 12.884 12.884 1.610) 18.292 7.944 ( 13.736 13.736 -1.289) 19.468 8.200 ( 17.053 17.053 9.505) 25.922 8.520 ( 15.502 15.502 -5.796) 22.676 9.668 ( 3.566 3.566 -4.756) 6.932 10.412 ( 12.289 12.289 0.285) 17.381 10.687 ( 1.652 1.652 6.127) 6.557 10.742 ( -11.438 -11.438 -0.306) 16.178 11.006 ( -14.674 -14.674 -0.766) 20.766 11.557 ( -4.118 -4.118 4.155) 7.154 11.902 ( 5.896 5.896 6.302) 10.452 12.437 ( 2.821 2.821 2.246) 4.578 12.504 ( -4.953 -4.953 -12.047) 13.935 13.595 ( 4.521 4.521 6.595) 9.185 15.860 ( 22.329 22.329 -2.399) 31.669 16.885 ( 5.400 5.400 1.887) 7.866 ======================= 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 0.00e+00 0.00e+00 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| 2.185 ( 3.369 3.369 -10.980) 11.969 2.293 ( 0.745 0.745 -9.188) 9.248 3.111 ( 13.024 13.024 11.008) 21.457 3.997 ( -2.371 -2.371 18.461) 18.763 4.410 ( 3.522 3.522 -9.262) 10.517 4.531 ( 3.508 3.508 -7.069) 8.636 4.605 ( 10.998 10.998 -1.148) 15.595 5.418 ( -3.109 -3.109 -1.287) 4.581 8.303 ( 16.206 16.206 -3.123) 23.131 8.528 ( 14.705 14.705 1.294) 20.837 8.772 ( 11.025 11.025 5.618) 16.573 8.999 ( 8.097 8.097 -3.495) 11.972 9.749 ( -1.947 -1.947 -3.683) 4.598 10.152 ( -16.600 -16.600 -0.662) 23.485 10.320 ( -6.320 -6.320 4.563) 10.036 10.588 ( -0.512 -0.512 12.312) 12.333 11.246 ( 8.406 8.406 -10.049) 15.566 11.379 ( -4.538 -4.538 -2.845) 7.020 12.078 ( 3.412 3.412 6.926) 8.441 12.512 ( 7.144 7.144 -8.910) 13.471 12.532 ( 1.455 1.455 2.057) 2.910 13.619 ( -3.290 -3.290 4.858) 6.727 16.656 ( 16.721 16.721 -1.043) 23.670 17.156 ( 6.765 6.765 1.023) 9.622 ======================= 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 0.00e+00 0.00e+00 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| 2.281 ( 1.482 1.482 -11.840) 12.024 2.310 ( -0.045 -0.045 -11.432) 11.432 3.549 ( 8.764 8.764 18.103) 21.940 3.832 ( -5.544 -5.544 21.055) 22.467 4.491 ( 1.533 1.533 -11.550) 11.752 4.560 ( -1.424 -1.424 -11.870) 12.040 5.028 ( 9.271 9.271 -0.159) 13.112 5.298 ( -4.043 -4.043 0.423) 5.733 8.884 ( 11.376 11.376 -3.812) 16.534 9.086 ( 12.575 12.575 2.316) 17.934 9.115 ( 6.953 6.953 -0.727) 9.860 9.147 ( -1.058 -1.058 -2.379) 2.811 9.451 ( -9.510 -9.510 -4.932) 14.324 9.570 ( -12.194 -12.194 0.154) 17.245 10.352 ( 4.963 4.963 13.775) 15.460 10.531 ( -2.873 -2.873 16.959) 17.439 11.229 ( -2.176 -2.176 -10.963) 11.387 11.261 ( -3.343 -3.343 -15.522) 16.226 12.336 ( 7.147 7.147 2.136) 10.331 12.525 ( -2.153 -2.153 1.363) 3.336 12.924 ( 11.528 11.528 -0.220) 16.304 13.357 ( -9.232 -9.232 2.981) 13.392 17.171 ( 8.501 8.501 -0.331) 12.027 17.326 ( 0.698 0.698 0.377) 1.057 ======================= 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 0.00e+00 0.00e+00 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| 1.311 ( 0.000 -10.514 -9.159) 13.944 1.712 ( 0.000 -20.772 -17.025) 26.858 2.655 ( 0.000 -22.396 -26.233) 34.492 3.121 ( 0.000 3.869 -12.598) 13.179 3.492 ( -0.000 -7.495 5.347) 9.206 3.719 ( -0.000 -12.424 4.502) 13.215 3.895 ( -0.000 -15.191 -1.192) 15.238 5.732 ( -0.000 1.500 11.143) 11.243 6.478 ( -0.000 -5.306 7.768) 9.407 7.108 ( -0.000 -28.159 12.660) 30.874 7.186 ( 0.000 -3.206 -8.545) 9.126 7.703 ( -0.000 -21.613 -3.468) 21.889 9.130 ( -0.000 0.960 2.644) 2.813 9.661 ( 0.000 -8.758 -10.319) 13.535 10.747 ( -0.000 7.998 14.077) 16.190 11.372 ( -0.000 -6.570 0.060) 6.570 11.374 ( 0.000 10.981 3.274) 11.459 11.642 ( -0.000 14.966 8.715) 17.319 11.939 ( -0.000 -0.159 7.439) 7.440 12.489 ( -0.000 -4.855 13.843) 14.669 12.616 ( 0.000 4.641 -7.046) 8.437 13.028 ( -0.000 -9.205 -0.525) 9.220 14.645 ( 0.000 -24.916 -16.109) 29.669 16.545 ( -0.000 -7.853 12.781) 15.001 ======================= 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 0.00e+00 0.00e+00 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| 1.249 ( 5.216 -5.216 -16.959) 18.494 1.449 ( 11.611 -11.611 -20.793) 26.495 2.337 ( 22.626 -22.626 -28.631) 42.938 3.214 ( -4.658 4.658 -10.122) 12.077 3.460 ( 5.666 -5.666 7.748) 11.146 3.540 ( 2.992 -2.992 0.490) 4.260 3.742 ( 3.983 -3.983 -0.124) 5.635 5.749 ( -1.408 1.408 12.934) 13.087 6.615 ( 12.314 -12.314 9.552) 19.862 6.621 ( 9.895 -9.895 12.790) 18.957 7.292 ( 6.371 -6.371 -5.244) 10.425 7.341 ( 10.945 -10.945 -9.297) 18.056 9.325 ( 8.653 -8.653 0.858) 12.268 9.412 ( 9.661 -9.661 -1.110) 13.707 10.950 ( -11.204 11.204 9.886) 18.676 11.178 ( -1.831 1.831 1.173) 2.842 11.590 ( -0.028 0.028 6.826) 6.826 11.730 ( -7.456 7.456 8.478) 13.530 11.967 ( -3.564 3.564 9.250) 10.533 12.325 ( -0.629 0.629 12.242) 12.274 12.822 ( 3.775 -3.775 -4.622) 7.061 12.825 ( 5.656 -5.656 -0.424) 8.011 14.392 ( 11.838 -11.838 -21.083) 26.922 16.427 ( 6.682 -6.682 13.145) 16.189 ======================= 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 0.00e+00 0.00e+00 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| 2.283 ( -1.712 3.445 -5.897) 7.041 2.561 ( 9.089 5.893 2.035) 11.022 3.071 ( 5.694 2.431 -13.372) 14.736 3.557 ( -5.480 -1.439 19.008) 19.835 4.388 ( -0.160 10.829 -5.142) 11.989 4.569 ( 5.468 9.871 0.666) 11.304 4.763 ( 4.227 -0.814 -2.480) 4.968 5.449 ( -2.167 -4.598 -0.290) 5.091 7.950 ( 1.575 29.544 0.123) 29.586 8.357 ( 4.470 19.100 -0.658) 19.627 8.918 ( 16.535 5.128 2.392) 17.477 9.070 ( 3.697 5.006 -2.421) 6.678 9.778 ( -4.101 1.853 2.765) 5.282 10.155 ( -8.846 -10.755 -3.263) 14.303 10.317 ( -5.806 -15.387 -2.640) 16.657 10.410 ( 0.615 -1.621 8.374) 8.552 11.136 ( 2.512 29.631 -1.552) 29.777 11.563 ( 3.350 -5.717 -5.955) 8.909 11.832 ( -2.972 1.106 8.080) 8.680 12.410 ( -0.425 6.555 0.981) 6.642 12.663 ( 1.460 6.056 -7.012) 9.380 13.515 ( -1.033 -2.051 4.541) 5.088 16.650 ( 9.738 14.410 -1.629) 17.468 17.002 ( -0.118 10.603 1.506) 10.710 ======================= 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 0.00e+00 0.00e+00 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| 2.306 ( -6.001 6.694 -11.020) 14.222 2.776 ( 6.108 -0.447 -0.513) 6.146 3.194 ( 1.016 2.745 -1.666) 3.368 3.415 ( -3.160 -2.129 19.748) 20.112 4.539 ( -3.225 8.042 -7.166) 11.244 4.680 ( -4.236 2.234 -4.556) 6.610 4.916 ( -0.301 8.557 4.381) 9.618 5.352 ( 1.167 -3.899 -1.510) 4.341 8.501 ( -4.088 26.750 -3.696) 27.312 8.731 ( -5.397 15.855 0.362) 16.753 8.978 ( -16.884 5.758 -0.303) 17.842 9.209 ( -2.462 4.146 1.642) 5.094 9.745 ( 8.006 -4.748 -4.081) 10.163 9.898 ( 7.166 -13.726 -6.096) 16.641 10.053 ( 1.989 -7.340 10.793) 13.203 10.401 ( 3.082 -3.686 7.632) 9.018 11.403 ( -0.013 2.138 -3.598) 4.185 11.495 ( -2.219 -3.384 -8.679) 9.576 12.001 ( -5.582 18.196 3.378) 19.330 12.472 ( -2.072 2.472 -1.473) 3.546 12.900 ( 4.851 7.398 4.013) 9.714 13.364 ( -2.541 -6.930 -1.268) 7.489 16.972 ( -6.298 13.771 1.459) 15.213 17.183 ( -3.047 9.079 -1.476) 9.690 ======================= 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 0.00e+00 0.00e+00 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| 1.933 ( 0.000 -11.552 -8.817) 14.533 2.618 ( 0.000 -9.422 -7.030) 11.756 2.854 ( 0.000 9.930 -5.507) 11.355 3.682 ( -0.000 -6.037 3.427) 6.942 3.842 ( -0.000 -1.447 15.710) 15.776 3.926 ( 0.000 -12.456 -16.500) 20.674 4.779 ( -0.000 -17.310 -0.712) 17.325 5.661 ( -0.000 -6.470 5.904) 8.759 6.581 ( -0.000 -5.270 4.867) 7.174 7.428 ( 0.000 -0.714 -5.913) 5.956 8.141 ( -0.000 -30.452 6.255) 31.087 8.683 ( -0.000 -19.867 -3.438) 20.162 9.051 ( -0.000 0.035 2.268) 2.268 9.763 ( 0.000 4.574 -2.388) 5.160 10.385 ( -0.000 11.431 9.364) 14.777 10.838 ( 0.000 14.040 -3.868) 14.563 11.243 ( 0.000 -1.137 -5.493) 5.610 11.649 ( -0.000 -7.122 2.748) 7.634 11.932 ( -0.000 -4.340 0.924) 4.437 12.310 ( -0.000 -0.337 11.828) 11.833 12.441 ( 0.000 9.134 -3.537) 9.795 13.300 ( 0.000 -3.903 -1.511) 4.186 15.925 ( -0.000 -21.272 -6.488) 22.240 16.615 ( -0.000 -4.777 4.702) 6.703 ======================= 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 0.00e+00 0.00e+00 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| 1.742 ( 2.019 -8.419 -11.328) 14.258 2.388 ( 2.277 -12.772 -14.202) 19.235 3.091 ( 4.730 4.480 -7.050) 9.599 3.435 ( -4.659 -6.975 2.829) 8.852 3.758 ( 4.327 -9.049 10.425) 14.467 3.854 ( 11.329 -10.185 -9.822) 18.126 4.357 ( 0.400 -22.145 -3.730) 22.460 5.517 ( -1.083 -4.350 11.387) 12.238 6.637 ( 16.804 -6.837 6.185) 19.167 7.525 ( 2.948 -31.488 8.039) 32.632 7.543 ( 12.153 -3.362 -6.395) 14.138 8.277 ( 3.746 -22.155 -3.752) 22.781 9.394 ( 31.000 -1.511 0.835) 31.048 9.936 ( 2.153 8.675 -8.828) 12.563 10.431 ( -5.178 -1.105 6.502) 8.385 11.060 ( -4.957 9.701 -0.486) 10.905 11.245 ( -1.109 3.863 2.552) 4.760 11.532 ( 0.127 -2.278 3.230) 3.954 11.745 ( -8.981 -3.576 2.994) 10.120 12.208 ( -3.982 -3.423 12.423) 13.488 12.725 ( 9.031 6.323 -1.432) 11.117 13.211 ( 0.320 -6.670 -1.634) 6.874 15.510 ( 7.207 -24.364 -11.212) 27.771 16.501 ( 2.238 -8.123 9.043) 12.360 ======================= 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 0.00e+00 0.00e+00 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| 1.683 ( 3.628 -3.628 -10.984) 12.123 2.265 ( 10.062 -10.062 -18.284) 23.168 3.139 ( 3.118 -3.118 -14.977) 15.612 3.361 ( 0.388 -0.388 16.396) 16.405 3.703 ( 7.865 -7.865 4.220) 11.897 3.978 ( 7.221 -7.221 1.999) 10.405 3.998 ( 17.935 -17.935 -16.658) 30.345 5.466 ( 1.370 -1.370 13.989) 14.123 6.907 ( 15.051 -15.051 6.496) 22.254 7.050 ( 18.042 -18.042 9.565) 27.249 7.701 ( 8.246 -8.246 -7.332) 13.775 8.037 ( 14.919 -14.919 -3.293) 21.354 9.934 ( 6.909 -6.909 -10.789) 14.556 9.944 ( 19.941 -19.941 -5.538) 28.739 10.370 ( -7.640 7.640 4.930) 11.876 10.988 ( -1.077 1.077 9.467) 9.589 11.321 ( -6.315 6.315 3.187) 9.482 11.533 ( -10.303 10.303 4.525) 15.257 11.601 ( 1.485 -1.485 2.221) 3.057 12.089 ( 2.767 -2.767 14.658) 15.171 13.000 ( 0.779 -0.779 -4.659) 4.787 13.033 ( 5.285 -5.285 1.676) 7.660 15.326 ( 16.567 -16.567 -13.936) 27.261 16.429 ( 6.653 -6.653 10.905) 14.403 ======================= 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 0.00e+00 0.00e+00 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| 2.233 ( -6.988 5.990 -8.374) 12.443 2.395 ( -6.610 5.373 13.560) 16.014 2.948 ( -6.188 3.914 16.962) 18.475 3.651 ( 3.704 -0.745 -18.684) 19.063 4.348 ( -5.273 10.056 -1.032) 11.402 4.412 ( -7.711 12.197 3.828) 14.929 4.615 ( -10.815 0.162 4.679) 11.785 5.508 ( 3.381 -3.909 -0.657) 5.210 7.866 ( -6.685 28.248 -1.447) 29.065 8.213 ( -9.456 16.693 2.692) 19.373 8.468 ( -25.271 6.019 -6.838) 26.863 8.892 ( -12.525 8.518 2.562) 15.363 9.812 ( -0.119 1.904 3.018) 3.570 10.334 ( -0.834 -4.699 -9.901) 10.991 10.458 ( 16.793 -11.086 1.707) 20.195 10.582 ( 13.559 -9.463 3.263) 16.854 11.035 ( -7.503 25.355 3.775) 26.710 11.485 ( -3.676 -4.685 -1.062) 6.049 11.834 ( -2.460 1.254 -9.051) 9.463 12.407 ( -0.667 5.356 -2.913) 6.133 12.689 ( 3.270 1.734 12.353) 12.896 13.502 ( -2.341 0.859 -8.040) 8.418 16.347 ( -19.089 16.748 3.238) 25.600 16.951 ( -4.966 8.911 -2.753) 10.566 ======================= 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 0.00e+00 0.00e+00 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| 2.380 ( 0.000 5.291 -12.835) 13.883 2.512 ( 0.000 6.469 1.208) 6.581 2.618 ( 0.000 10.573 2.572) 10.881 3.249 ( -0.000 6.480 21.551) 22.505 3.833 ( 0.000 -1.108 -1.397) 1.783 4.554 ( 0.000 0.649 -13.759) 13.774 4.935 ( -0.000 6.819 5.380) 8.686 5.746 ( -0.000 0.015 2.241) 2.241 6.673 ( -0.000 -2.250 1.420) 2.661 7.431 ( 0.000 4.892 -2.215) 5.370 8.762 ( 0.000 12.085 -1.813) 12.220 8.844 ( 0.000 7.090 2.463) 7.505 9.058 ( -0.000 -1.741 0.584) 1.837 9.791 ( 0.000 3.900 -0.353) 3.916 10.292 ( -0.000 -24.790 -2.638) 24.930 10.596 ( 0.000 -2.448 -1.272) 2.758 11.193 ( 0.000 7.122 -1.665) 7.314 11.845 ( 0.000 -2.544 -1.701) 3.060 12.068 ( 0.000 9.049 -0.434) 9.059 12.146 ( -0.000 -5.755 2.078) 6.119 12.270 ( -0.000 -6.511 5.699) 8.653 13.453 ( 0.000 -0.535 -3.786) 3.823 16.111 ( 0.000 13.953 2.483) 14.172 16.771 ( 0.000 -2.344 -2.543) 3.459 ======================= 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 0.00e+00 0.00e+00 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| 2.267 ( -6.037 -3.719 -9.403) 11.776 2.734 ( 0.858 9.951 -3.186) 10.484 2.832 ( 6.149 3.285 0.568) 6.994 3.436 ( 7.605 2.303 14.803) 16.801 3.821 ( 4.753 -6.286 1.442) 8.011 4.485 ( 0.647 -6.137 -12.328) 13.786 4.904 ( -4.519 -2.880 3.830) 6.587 5.612 ( -7.018 -4.748 3.754) 9.268 6.827 ( 19.829 -5.054 1.624) 20.527 7.661 ( 14.077 2.297 -2.451) 14.472 8.647 ( 2.658 -21.916 1.792) 22.149 8.972 ( 2.007 -0.881 -0.709) 2.304 9.430 ( 36.188 -0.301 0.536) 36.193 9.797 ( -1.149 -6.142 -2.261) 6.645 10.015 ( 1.285 3.968 6.277) 7.537 10.644 ( -4.982 10.318 -4.492) 12.307 11.203 ( -10.851 5.763 -4.326) 13.026 11.809 ( 0.815 -7.148 -1.587) 7.368 11.923 ( -6.916 -6.307 2.020) 9.575 12.097 ( -1.583 -2.598 5.581) 6.356 12.382 ( 7.577 9.604 2.149) 12.421 13.462 ( 3.747 -3.842 -2.782) 6.045 16.291 ( 5.845 -2.171 0.045) 6.235 16.706 ( 1.682 -5.826 -0.910) 6.132 ======================= 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 0.00e+00 0.00e+00 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| 2.092 ( -3.133 -3.635 -12.139) 13.053 2.840 ( -4.411 5.612 18.052) 19.412 3.004 ( 10.486 -4.947 -16.495) 20.162 3.609 ( 6.344 -1.559 -8.255) 10.527 3.764 ( 9.006 -8.760 14.306) 19.040 4.345 ( 0.857 -10.570 -1.260) 10.679 4.787 ( 3.388 -4.897 -5.442) 8.067 5.384 ( -3.363 -5.573 7.330) 9.803 7.170 ( 27.158 -8.351 2.362) 28.511 7.984 ( 14.441 -6.152 -0.559) 15.707 8.187 ( 9.543 -27.727 0.038) 29.323 8.801 ( 3.879 -18.377 -0.120) 18.783 9.843 ( 1.537 9.275 -0.403) 9.410 10.156 ( -2.120 6.306 2.477) 7.099 10.307 ( 46.125 -1.386 -1.128) 46.160 10.753 ( -8.030 13.526 -2.046) 15.862 11.101 ( -10.318 6.712 -6.485) 13.913 11.482 ( -10.507 -8.678 4.461) 14.339 11.710 ( -3.089 -7.251 -2.509) 8.271 12.056 ( 3.340 -6.504 10.744) 12.996 12.767 ( 10.109 9.755 -0.004) 14.048 13.392 ( -0.312 -7.396 -1.979) 7.663 16.275 ( 10.981 -14.842 -5.697) 19.321 16.621 ( 5.872 -9.543 4.797) 12.189 ======================= 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 0.00e+00 0.00e+00 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| 2.020 ( 1.014 -1.014 -13.160) 13.238 2.843 ( -4.672 4.672 21.349) 22.348 3.047 ( 10.035 -10.035 -17.939) 22.873 3.600 ( 7.656 -7.656 -8.737) 13.913 3.879 ( 6.083 -6.083 7.008) 11.096 4.172 ( 6.249 -6.249 7.281) 11.451 4.797 ( 7.522 -7.522 -12.079) 16.095 5.289 ( 1.888 -1.888 11.285) 11.597 7.564 ( 19.252 -19.252 1.287) 27.256 7.642 ( 18.491 -18.491 6.027) 26.836 8.276 ( 12.467 -12.467 -9.135) 19.856 8.582 ( 13.391 -13.391 4.762) 19.527 10.064 ( -5.742 5.742 -3.173) 8.718 10.102 ( -3.919 3.919 1.593) 5.767 10.869 ( -8.112 8.112 -4.827) 12.446 10.945 ( 9.523 -9.523 -5.467) 14.535 11.045 ( -2.247 2.247 -1.235) 3.410 11.159 ( 5.495 -5.495 5.072) 9.279 11.573 ( 0.405 -0.405 -0.627) 0.849 11.986 ( 6.819 -6.819 14.591) 17.490 13.110 ( 0.604 -0.604 -4.213) 4.298 13.176 ( 3.261 -3.261 1.637) 4.893 16.220 ( 15.720 -15.720 -8.963) 23.970 16.580 ( 10.388 -10.388 8.197) 16.823 ======================= 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 0.00e+00 0.00e+00 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| 1.789 ( 0.000 26.005 -0.000) 26.005 1.834 ( 0.000 24.927 -0.000) 24.927 2.329 ( 0.000 0.770 -0.000) 0.770 2.718 ( 0.000 16.556 -0.000) 16.556 3.741 ( 0.000 6.119 -0.000) 6.119 4.138 ( 0.000 22.563 -0.000) 22.563 4.252 ( 0.000 18.656 -0.000) 18.656 5.823 ( -0.000 -5.379 0.000) 5.379 6.700 ( 0.000 0.384 -0.000) 0.384 7.148 ( 0.000 8.918 -0.000) 8.918 7.951 ( 0.000 28.529 -0.000) 28.529 8.142 ( 0.000 17.487 -0.000) 17.487 9.140 ( -0.000 -2.075 0.000) 2.075 9.520 ( 0.000 7.461 -0.000) 7.461 10.949 ( -0.000 -4.822 0.000) 4.822 11.268 ( -0.000 -15.985 0.000) 15.985 11.403 ( -0.000 -22.576 0.000) 22.576 11.551 ( 0.000 10.167 -0.000) 10.167 12.169 ( -0.000 -5.072 0.000) 5.072 12.263 ( -0.000 -2.659 0.000) 2.659 12.495 ( -0.000 -7.142 0.000) 7.142 13.348 ( 0.000 8.921 -0.000) 8.921 15.014 ( 0.000 35.429 -0.000) 35.429 16.874 ( -0.000 -2.656 0.000) 2.656 ======================= 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 0.00e+00 0.00e+00 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| 2.181 ( -6.961 15.618 -0.000) 17.099 2.306 ( -0.473 9.073 -0.000) 9.085 2.393 ( 6.034 15.092 -0.000) 16.253 3.134 ( 19.687 4.642 0.000) 20.227 3.907 ( 6.736 2.798 0.000) 7.294 4.543 ( -3.642 14.503 0.000) 14.953 4.543 ( -3.351 15.297 0.000) 15.660 5.682 ( -4.699 -3.582 -0.000) 5.909 6.917 ( 19.713 -0.973 0.000) 19.737 7.457 ( 12.867 8.127 0.000) 15.219 8.501 ( 1.787 18.312 -0.000) 18.399 8.514 ( 2.726 22.614 -0.000) 22.778 9.417 ( 29.245 -0.173 0.000) 29.246 9.695 ( 0.690 8.387 -0.000) 8.415 10.725 ( -3.951 -13.951 0.000) 14.500 10.869 ( -2.739 -27.503 0.000) 27.639 11.008 ( -7.672 2.571 -0.000) 8.091 11.877 ( 8.105 10.468 -0.000) 13.239 12.036 ( -13.840 -2.488 -0.000) 14.062 12.122 ( 6.510 -5.245 0.000) 8.360 12.339 ( -1.941 -8.738 0.000) 8.951 13.542 ( 5.567 3.354 0.000) 6.499 15.731 ( 7.469 26.528 -0.000) 27.560 16.834 ( 0.494 -0.562 0.000) 0.748 ======================= 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 0.00e+00 0.00e+00 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| 2.261 ( -6.605 7.860 -0.000) 10.266 2.312 ( -4.569 3.259 -0.000) 5.613 2.970 ( 13.253 15.606 -0.000) 20.474 3.589 ( 20.015 -1.773 0.000) 20.093 4.068 ( 8.313 -3.873 0.000) 9.171 4.625 ( -5.627 1.149 -0.000) 5.744 4.666 ( -2.804 9.068 -0.000) 9.492 5.506 ( -5.753 -2.825 -0.000) 6.410 7.383 ( 26.902 -1.533 0.000) 26.945 7.944 ( 19.773 5.992 0.000) 20.661 8.882 ( 3.876 4.658 -0.000) 6.060 8.895 ( 4.495 12.955 -0.000) 13.713 9.859 ( 3.185 4.451 -0.000) 5.473 10.162 ( 14.599 -9.806 0.000) 17.587 10.304 ( 22.325 -10.828 0.000) 24.812 10.397 ( -9.568 -2.790 -0.000) 9.966 10.959 ( -6.274 5.969 -0.000) 8.660 11.664 ( -15.646 -4.769 -0.000) 16.356 12.075 ( -4.979 -9.060 0.000) 10.338 12.203 ( 9.735 -4.276 0.000) 10.632 12.282 ( 9.866 11.637 -0.000) 15.256 13.644 ( 2.811 -2.738 0.000) 3.924 16.335 ( 11.898 13.280 -0.000) 17.831 16.877 ( 5.565 -2.063 0.000) 5.935 ======================= 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 0.00e+00 0.00e+00 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| 2.270 ( -4.109 4.035 -0.000) 5.759 2.282 ( -3.571 2.286 -0.000) 4.240 3.507 ( 13.088 10.417 0.000) 16.727 3.816 ( 13.046 -8.382 0.000) 15.507 4.065 ( 6.606 -8.916 0.000) 11.097 4.431 ( -6.342 -7.110 0.000) 9.528 4.879 ( 5.903 8.240 -0.000) 10.136 5.352 ( -3.118 -4.137 0.000) 5.180 7.860 ( 27.462 -6.087 0.000) 28.128 8.399 ( 17.226 -2.891 0.000) 17.467 8.835 ( 7.841 -15.005 0.000) 16.930 9.137 ( 5.004 -2.365 0.000) 5.535 9.769 ( -4.067 -5.018 0.000) 6.459 9.997 ( -3.017 4.099 -0.000) 5.089 10.302 ( -4.255 11.347 -0.000) 12.119 10.987 ( 9.999 1.246 0.000) 10.076 11.014 ( -2.152 8.033 -0.000) 8.316 11.264 ( -4.338 -7.597 0.000) 8.748 11.884 ( 5.588 -5.486 0.000) 7.831 12.256 ( 7.887 -9.382 0.000) 12.257 12.748 ( 10.815 13.076 -0.000) 16.969 13.529 ( -3.938 -7.422 0.000) 8.402 16.728 ( 14.259 -0.370 0.000) 14.263 16.934 ( 9.907 -8.546 0.000) 13.084 ======================= 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 0.00e+00 0.00e+00 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| 2.268 ( -2.632 2.631 0.000) 3.721 2.268 ( -2.631 2.632 0.000) 3.721 3.818 ( 6.989 -7.648 0.000) 10.361 3.818 ( 7.648 -6.989 0.000) 10.361 4.140 ( 1.486 -6.120 0.000) 6.297 4.140 ( 6.120 -1.486 0.000) 6.297 5.163 ( -2.497 -5.359 0.000) 5.912 5.163 ( 5.359 2.497 0.000) 5.912 8.264 ( 6.362 -25.118 0.000) 25.911 8.264 ( 25.118 -6.362 0.000) 25.911 8.969 ( 5.934 -16.501 0.000) 17.535 8.969 ( 16.501 -5.934 0.000) 17.535 9.856 ( -12.603 2.064 -0.000) 12.771 9.856 ( -2.064 12.603 -0.000) 12.771 10.657 ( -13.894 -5.519 -0.000) 14.950 10.657 ( 5.519 13.894 -0.000) 14.950 11.172 ( -6.189 -0.271 -0.000) 6.195 11.172 ( 0.271 6.189 -0.000) 6.195 12.105 ( 7.239 -14.766 0.000) 16.445 12.105 ( 14.766 -7.239 0.000) 16.445 13.203 ( -9.703 -9.906 0.000) 13.867 13.203 ( 9.906 9.703 0.000) 13.867 16.908 ( 10.349 -12.354 0.000) 16.116 16.908 ( 12.354 -10.349 0.000) 16.116 ======================= 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 0.00e+00 0.00e+00 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| 1.185 ( 0.000 -2.461 -22.155) 22.291 1.332 ( 0.000 -15.389 -22.998) 27.672 2.068 ( 0.000 -29.887 -33.620) 44.984 3.292 ( 0.000 7.117 -1.245) 7.225 3.361 ( -0.000 -5.021 5.722) 7.613 3.553 ( 0.000 -0.127 -0.481) 0.497 3.709 ( -0.000 -4.129 0.146) 4.132 5.765 ( -0.000 1.581 14.065) 14.154 6.387 ( -0.000 -3.445 8.749) 9.403 6.602 ( -0.000 -21.150 12.695) 24.668 7.135 ( 0.000 -1.803 -9.890) 10.053 7.308 ( 0.000 -16.670 -6.450) 17.874 9.145 ( -0.000 0.542 3.068) 3.116 9.368 ( -0.000 -17.381 -0.088) 17.381 11.027 ( -0.000 16.806 6.955) 18.189 11.270 ( -0.000 -3.450 -0.590) 3.500 11.559 ( -0.000 7.582 11.128) 13.465 11.884 ( -0.000 7.696 11.859) 14.137 11.936 ( -0.000 -0.071 8.774) 8.774 12.368 ( -0.000 -5.107 17.108) 17.854 12.688 ( 0.000 2.422 -7.623) 7.998 12.830 ( 0.000 -9.632 -3.536) 10.261 14.274 ( 0.000 -11.580 -23.674) 26.354 16.347 ( -0.000 -10.856 12.290) 16.398 ======================= 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 0.00e+00 0.00e+00 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| 2.396 ( -2.500 7.335 -7.761) 10.967 2.618 ( 8.663 -0.156 -7.849) 11.690 3.143 ( 4.025 4.482 -1.930) 6.325 3.503 ( -5.092 -3.802 20.835) 21.782 4.573 ( -0.193 7.112 -4.254) 8.289 4.701 ( 2.385 2.241 -2.413) 4.066 4.846 ( 6.737 9.230 -1.984) 11.598 5.368 ( -2.542 -3.738 0.143) 4.523 8.530 ( 1.669 27.425 -1.454) 27.514 8.718 ( 6.048 16.709 0.570) 17.779 9.015 ( 17.546 4.211 2.336) 18.195 9.163 ( 1.710 3.895 -2.731) 5.055 9.790 ( -7.040 -4.012 -1.376) 8.219 9.862 ( -8.691 -16.427 -5.412) 19.356 10.066 ( -2.640 -5.709 9.032) 11.006 10.376 ( -0.582 -3.603 5.732) 6.796 11.407 ( -0.441 1.037 -2.955) 3.162 11.517 ( 0.774 -0.414 -6.642) 6.700 12.022 ( 3.136 15.490 5.128) 16.615 12.498 ( -0.351 2.077 1.279) 2.465 12.796 ( 4.640 7.208 -5.676) 10.281 13.430 ( -3.556 -6.159 4.708) 8.529 16.946 ( 8.379 14.154 -1.089) 16.484 17.209 ( 0.927 8.800 1.136) 8.921 ======================= 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 0.00e+00 0.00e+00 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| 2.446 ( -6.753 6.753 -12.827) 15.992 2.707 ( 5.819 -5.819 -9.843) 12.830 3.265 ( -2.881 2.881 10.723) 11.471 3.366 ( 1.668 -1.668 17.475) 17.633 4.656 ( -3.375 3.375 -5.808) 7.518 4.710 ( -0.964 0.964 -4.915) 5.101 5.076 ( -5.621 5.621 2.835) 8.440 5.267 ( 3.799 -3.799 -1.193) 5.503 8.937 ( -12.785 12.785 -4.220) 18.566 9.014 ( -11.761 11.761 -5.878) 17.641 9.113 ( -8.277 8.277 6.051) 13.177 9.261 ( -0.704 0.704 2.112) 2.335 9.527 ( 11.821 -11.821 -3.335) 17.047 9.616 ( 12.957 -12.957 -4.555) 18.882 10.064 ( -4.760 4.760 9.470) 11.619 10.301 ( 5.542 -5.542 8.538) 11.590 11.428 ( -0.396 0.396 -4.413) 4.448 11.446 ( 0.485 -0.485 -8.826) 8.852 12.289 ( -8.919 8.919 2.345) 12.829 12.482 ( 0.987 -0.987 -0.229) 1.415 13.032 ( -3.694 3.694 4.891) 7.156 13.220 ( 4.825 -4.825 -2.222) 7.177 17.198 ( -7.179 7.179 1.013) 10.202 17.297 ( -2.135 2.135 -1.038) 3.193 ======================= 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 0.00e+00 0.00e+00 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| 1.720 ( 0.000 -8.672 -14.561) 16.947 2.369 ( 0.000 -14.716 -11.905) 18.928 3.034 ( 0.000 7.652 -5.632) 9.501 3.537 ( -0.000 -8.151 5.548) 9.861 3.639 ( 0.000 -15.876 -17.150) 23.371 3.760 ( -0.000 -6.406 10.805) 12.561 4.357 ( -0.000 -23.287 -2.702) 23.443 5.530 ( -0.000 -5.919 11.835) 13.232 6.459 ( -0.000 -6.642 6.299) 9.154 7.403 ( 0.000 -1.655 -7.818) 7.991 7.499 ( -0.000 -32.335 9.013) 33.568 8.241 ( -0.000 -22.540 -4.408) 22.967 9.055 ( -0.000 0.295 3.257) 3.270 9.915 ( 0.000 8.625 -9.239) 12.639 10.485 ( -0.000 -2.585 7.688) 8.110 11.124 ( 0.000 13.425 -1.041) 13.465 11.258 ( -0.000 4.847 2.835) 5.615 11.500 ( -0.000 -7.256 1.561) 7.422 11.860 ( -0.000 -2.928 3.119) 4.278 12.273 ( -0.000 -4.095 16.485) 16.986 12.609 ( 0.000 7.448 -4.438) 8.670 13.205 ( 0.000 -5.612 -2.213) 6.033 15.437 ( 0.000 -25.246 -11.548) 27.762 16.480 ( -0.000 -8.383 9.373) 12.575 ======================= 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 0.00e+00 0.00e+00 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| 1.635 ( 1.660 -2.026 -17.314) 17.511 2.106 ( 5.321 -14.141 -17.355) 23.011 3.097 ( 0.737 -6.092 -11.302) 12.861 3.327 ( 2.319 -2.444 8.616) 9.252 3.555 ( 11.335 -11.095 -4.741) 16.555 3.648 ( 7.159 -9.803 -4.102) 12.813 3.931 ( 1.226 -17.160 -1.370) 17.258 5.445 ( 0.739 -2.705 17.126) 17.354 6.507 ( 16.967 -5.770 7.656) 19.488 6.904 ( 3.017 -28.490 9.528) 30.192 7.492 ( 10.748 -2.344 -7.992) 13.597 7.848 ( 4.543 -19.833 -5.752) 21.144 9.364 ( 26.974 -1.448 0.964) 27.030 9.891 ( 1.700 -18.809 -10.026) 21.382 10.481 ( -2.809 12.157 7.305) 14.458 11.128 ( -11.417 -0.566 5.391) 12.639 11.395 ( -1.250 9.600 3.210) 10.199 11.547 ( 5.017 1.073 3.678) 6.312 11.723 ( -7.904 2.022 5.293) 9.725 12.096 ( -2.989 -6.662 16.753) 18.275 12.832 ( 8.150 4.183 -2.852) 9.594 13.061 ( -1.126 -8.213 -2.467) 8.649 15.073 ( 8.495 -17.784 -16.771) 25.879 16.326 ( 3.477 -8.807 12.486) 15.670 ======================= 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 0.00e+00 0.00e+00 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| 2.367 ( -5.996 5.996 -5.854) 10.304 2.481 ( -3.952 3.952 17.767) 18.625 3.045 ( -5.298 5.298 8.946) 11.670 3.599 ( 4.064 -4.064 -21.029) 21.800 4.525 ( -6.274 6.274 -0.184) 8.875 4.608 ( -5.608 5.608 0.773) 7.969 4.683 ( -8.059 8.059 7.626) 13.713 5.434 ( 3.562 -3.562 -0.181) 5.041 8.370 ( -17.847 17.847 1.890) 25.311 8.517 ( -13.261 13.261 1.912) 18.851 8.637 ( -13.597 13.597 -7.832) 20.763 9.059 ( -7.528 7.528 2.315) 10.895 9.844 ( -0.561 0.561 4.967) 5.030 10.132 ( 13.481 -13.481 -4.201) 19.522 10.227 ( 12.416 -12.416 -3.427) 17.890 10.421 ( 4.219 -4.219 -1.951) 6.278 11.416 ( -10.057 10.057 6.349) 15.576 11.426 ( 0.794 -0.794 1.067) 1.549 11.911 ( -6.182 6.182 -8.859) 12.446 12.482 ( -2.062 2.062 -2.812) 4.051 12.727 ( -2.394 2.394 11.763) 12.241 13.490 ( 2.033 -2.033 -7.590) 8.116 16.688 ( -16.046 16.046 2.166) 22.795 17.125 ( -7.227 7.227 -2.121) 10.439 ======================= 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 0.00e+00 0.00e+00 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| 2.345 ( 0.000 -4.926 -13.038) 13.938 2.722 ( 0.000 10.798 -4.410) 11.664 2.752 ( 0.000 2.735 -0.383) 2.761 3.363 ( -0.000 4.635 23.405) 23.860 3.768 ( -0.000 -5.303 -0.039) 5.303 4.480 ( 0.000 -7.355 -15.090) 16.787 4.957 ( -0.000 -4.253 4.860) 6.459 5.701 ( -0.000 -5.350 3.240) 6.255 6.604 ( -0.000 -4.529 2.634) 5.239 7.508 ( 0.000 2.754 -3.684) 4.600 8.620 ( -0.000 -22.188 1.876) 22.267 8.964 ( 0.000 -0.150 -0.988) 1.000 9.027 ( -0.000 -1.371 1.371) 1.939 9.809 ( -0.000 -8.432 -1.862) 8.635 10.003 ( -0.000 6.513 5.800) 8.721 10.694 ( 0.000 9.935 -4.944) 11.097 11.337 ( 0.000 5.751 -4.532) 7.322 11.742 ( -0.000 -6.450 0.877) 6.509 12.031 ( -0.000 -5.639 0.410) 5.654 12.143 ( -0.000 -5.911 9.001) 10.769 12.283 ( 0.000 11.061 -1.283) 11.136 13.415 ( 0.000 -2.902 -2.780) 4.019 16.232 ( -0.000 -2.203 0.339) 2.229 16.692 ( -0.000 -5.706 -1.304) 5.853 ======================= 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 0.00e+00 0.00e+00 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| 2.174 ( -4.380 -5.078 -16.318) 17.642 2.815 ( 7.567 -4.784 -8.217) 12.151 2.903 ( -1.411 6.559 7.017) 9.708 3.480 ( 5.069 2.137 10.688) 12.021 3.651 ( 2.779 -10.326 4.919) 11.771 4.310 ( 2.235 -10.711 -10.667) 15.281 4.763 ( -0.464 -10.946 -0.907) 10.993 5.468 ( -4.519 -9.327 7.191) 12.615 6.696 ( 18.555 -7.627 2.788) 20.254 7.682 ( 12.749 -0.098 -3.715) 13.279 8.073 ( 3.208 -32.697 3.154) 33.005 8.747 ( 1.457 -18.776 -1.251) 18.874 9.408 ( 36.841 -1.364 0.528) 36.870 9.815 ( 1.159 8.451 -1.063) 8.596 10.212 ( -2.293 11.221 4.339) 12.247 10.881 ( -4.230 11.905 -3.855) 13.209 11.280 ( -7.579 1.317 -4.182) 8.756 11.633 ( -0.555 -9.580 -1.721) 9.749 11.797 ( -8.149 -5.991 2.502) 10.420 12.035 ( -0.575 -3.899 10.836) 11.530 12.582 ( 7.612 9.606 -0.385) 12.262 13.370 ( 1.872 -5.220 -2.188) 5.962 16.100 ( 6.121 -15.571 -4.841) 17.417 16.549 ( 1.667 -9.855 3.606) 10.625 ======================= 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 0.00e+00 0.00e+00 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| 2.029 ( -1.910 -2.130 -17.734) 17.963 2.839 ( 10.222 -10.323 -14.917) 20.823 2.932 ( -4.076 3.584 18.660) 19.434 3.461 ( 5.152 -11.398 -0.777) 12.532 3.702 ( 10.150 0.706 3.987) 10.928 4.113 ( 1.182 -11.750 1.531) 11.908 4.622 ( 8.991 -11.343 -12.779) 19.308 5.260 ( 0.916 -6.477 13.248) 14.775 6.998 ( 27.448 -8.411 3.175) 28.883 7.481 ( 5.697 -32.456 4.512) 33.259 7.966 ( 16.713 -4.312 -6.003) 18.274 8.401 ( 5.419 -19.877 1.220) 20.638 10.056 ( 5.050 8.761 -3.346) 10.652 10.234 ( 13.028 2.276 -2.849) 13.529 10.299 ( 19.966 0.786 -1.242) 20.020 10.954 ( -3.527 -1.604 0.387) 3.894 11.179 ( -4.351 0.273 0.366) 4.374 11.326 ( -14.232 0.684 -0.216) 14.250 11.599 ( -1.561 -3.161 1.279) 3.751 11.908 ( 0.853 -7.493 13.942) 15.850 12.937 ( 10.015 7.051 -0.839) 12.277 13.229 ( -2.394 -8.642 -1.573) 9.104 15.933 ( 12.285 -17.453 -10.903) 23.967 16.402 ( 6.675 -11.493 9.591) 16.390 ======================= 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 0.00e+00 0.00e+00 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| 2.264 ( 0.000 20.439 -0.000) 20.439 2.278 ( 0.000 18.967 -0.000) 18.967 2.380 ( 0.000 4.612 -0.000) 4.612 2.902 ( 0.000 4.001 -0.000) 4.001 3.835 ( 0.000 2.849 -0.000) 2.849 4.574 ( 0.000 17.362 -0.000) 17.362 4.591 ( 0.000 14.450 -0.000) 14.450 5.737 ( -0.000 -2.587 0.000) 2.587 6.695 ( -0.000 -1.015 0.000) 1.015 7.319 ( 0.000 7.837 -0.000) 7.837 8.487 ( 0.000 23.216 -0.000) 23.216 8.488 ( 0.000 16.605 -0.000) 16.605 9.096 ( -0.000 -2.254 0.000) 2.254 9.688 ( 0.000 8.123 -0.000) 8.123 10.767 ( -0.000 -12.727 0.000) 12.727 10.894 ( -0.000 -27.663 0.000) 27.663 11.107 ( 0.000 0.951 -0.000) 0.951 11.769 ( 0.000 10.760 -0.000) 10.760 12.060 ( -0.000 -5.249 0.000) 5.249 12.202 ( -0.000 -3.455 0.000) 3.455 12.351 ( -0.000 -7.196 0.000) 7.196 13.475 ( 0.000 3.520 -0.000) 3.520 15.656 ( 0.000 27.381 -0.000) 27.381 16.833 ( -0.000 -1.523 0.000) 1.523 ======================= 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 0.00e+00 0.00e+00 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| 2.403 ( -3.927 3.878 -0.000) 5.519 2.432 ( -10.038 9.265 -0.000) 13.660 2.748 ( 8.092 16.549 -0.000) 18.421 3.184 ( 19.017 0.575 0.000) 19.026 3.914 ( 6.140 -2.164 0.000) 6.510 4.723 ( -3.692 1.345 -0.000) 3.929 4.755 ( -4.818 7.497 -0.000) 8.912 5.636 ( -6.561 -1.745 -0.000) 6.789 6.889 ( 20.518 -2.291 0.000) 20.645 7.599 ( 13.285 5.830 0.000) 14.508 8.822 ( 2.042 4.942 -0.000) 5.348 8.822 ( 2.510 13.168 -0.000) 13.405 9.417 ( 33.673 0.233 0.000) 33.674 9.809 ( 1.535 3.029 -0.000) 3.396 10.301 ( -1.800 -27.754 0.000) 27.812 10.557 ( -5.678 0.136 -0.000) 5.680 11.113 ( -8.070 6.862 -0.000) 10.593 11.973 ( -13.363 -4.045 -0.000) 13.962 11.989 ( 10.358 -4.879 0.000) 11.449 12.128 ( 5.300 10.955 -0.000) 12.169 12.166 ( -3.454 -8.219 0.000) 8.915 13.557 ( 4.952 -1.623 0.000) 5.212 16.149 ( 6.342 14.277 -0.000) 15.622 16.810 ( 1.479 -2.356 0.000) 2.782 ======================= 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 0.00e+00 0.00e+00 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| 2.371 ( -5.088 2.595 -0.000) 5.711 2.382 ( -7.110 4.169 -0.000) 8.242 3.248 ( 12.146 11.900 0.000) 17.004 3.509 ( 16.998 -6.224 0.000) 18.101 3.933 ( 6.377 -9.130 0.000) 11.136 4.551 ( -5.380 -7.589 0.000) 9.303 4.811 ( 0.706 5.013 -0.000) 5.062 5.435 ( -5.383 -4.893 -0.000) 7.275 7.304 ( 27.068 -6.269 0.000) 27.784 8.023 ( 18.940 1.731 0.000) 19.019 8.708 ( 5.030 -20.695 0.000) 21.297 9.042 ( 4.100 -1.265 0.000) 4.291 9.822 ( -1.469 -10.711 0.000) 10.812 9.959 ( 2.770 7.356 -0.000) 7.861 10.311 ( 45.779 1.776 0.000) 45.813 10.514 ( -11.912 11.399 -0.000) 16.487 11.089 ( -5.734 6.470 -0.000) 8.645 11.540 ( -17.246 -7.130 -0.000) 18.662 11.923 ( -5.380 -6.137 0.000) 8.161 12.076 ( 9.871 -7.918 0.000) 12.654 12.536 ( 9.958 12.415 -0.000) 15.916 13.553 ( 1.356 -5.912 0.000) 6.065 16.467 ( 11.255 -0.222 0.000) 11.258 16.778 ( 5.224 -7.927 0.000) 9.494 ======================= 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 0.00e+00 0.00e+00 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| 2.329 ( -3.598 2.435 -0.000) 4.344 2.334 ( -4.088 2.544 -0.000) 4.815 3.619 ( 9.827 -2.327 0.000) 10.098 3.625 ( 12.571 -10.162 0.000) 16.165 3.924 ( 10.680 -1.771 0.000) 10.826 4.242 ( -5.873 -11.330 0.000) 12.762 5.002 ( 7.867 3.956 0.000) 8.805 5.233 ( -2.679 -7.792 0.000) 8.239 7.715 ( 28.567 -7.688 0.000) 29.584 8.140 ( 6.273 -23.830 0.000) 24.642 8.568 ( 20.634 -8.222 0.000) 22.212 8.878 ( 4.486 -19.462 0.000) 19.973 9.865 ( 0.613 10.526 -0.000) 10.544 10.060 ( -6.408 2.281 -0.000) 6.802 10.613 ( -3.790 17.767 -0.000) 18.167 10.998 ( -10.750 -0.159 -0.000) 10.751 11.116 ( 13.515 -5.982 0.000) 14.780 11.162 ( -0.346 5.320 -0.000) 5.332 11.789 ( 6.907 -4.203 0.000) 8.085 11.999 ( 6.085 -16.284 0.000) 17.384 12.987 ( 11.078 10.385 0.000) 15.185 13.359 ( -5.270 -9.348 0.000) 10.731 16.618 ( 14.514 -9.514 0.000) 17.354 16.705 ( 9.617 -13.737 0.000) 16.768 ======================= 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 0.00e+00 0.00e+00 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| 1.163 ( 0.000 -0.000 -26.669) 26.669 1.163 ( 0.000 -0.000 -26.669) 26.669 1.713 ( 0.000 -0.000 -41.530) 41.530 3.308 ( -0.000 0.000 5.839) 5.839 3.308 ( -0.000 0.000 5.839) 5.839 3.666 ( -0.000 0.000 4.610) 4.610 3.675 ( -0.000 0.000 0.815) 0.815 5.784 ( -0.000 0.000 15.136) 15.136 6.350 ( -0.000 0.000 9.021) 9.021 6.350 ( -0.000 0.000 9.021) 9.021 7.116 ( 0.000 -0.000 -10.303) 10.303 7.116 ( 0.000 -0.000 -10.303) 10.303 9.151 ( -0.000 0.000 3.212) 3.212 9.151 ( -0.000 0.000 3.212) 3.212 11.235 ( 0.000 -0.000 -0.804) 0.804 11.235 ( 0.000 -0.000 -0.804) 0.804 11.659 ( -0.000 0.000 26.640) 26.640 11.936 ( -0.000 0.000 9.221) 9.221 11.936 ( -0.000 0.000 9.221) 9.221 12.330 ( -0.000 0.000 18.714) 18.714 12.712 ( 0.000 -0.000 -7.815) 7.815 12.712 ( 0.000 -0.000 -7.815) 7.815 14.162 ( 0.000 -0.000 -26.387) 26.387 16.208 ( -0.000 0.000 7.625) 7.625 ======================= 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 0.00e+00 0.00e+00 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| 2.544 ( 2.730 2.730 -7.107) 8.088 2.581 ( 0.884 0.884 -16.119) 16.167 3.236 ( 4.273 4.273 8.304) 10.270 3.413 ( -4.700 -4.700 19.334) 20.444 4.667 ( 2.177 2.177 -4.823) 5.722 4.721 ( 0.074 0.074 -3.892) 3.893 5.037 ( 8.163 8.163 -1.007) 11.588 5.286 ( -4.319 -4.319 0.756) 6.155 8.987 ( 10.371 10.371 -6.141) 15.900 9.021 ( 12.618 12.618 3.960) 18.279 9.104 ( 9.815 9.815 2.491) 14.102 9.205 ( -0.448 -0.448 -3.179) 3.242 9.568 ( -12.423 -12.423 0.503) 17.575 9.580 ( -11.127 -11.127 -6.856) 17.165 10.088 ( 3.700 3.700 10.484) 11.717 10.277 ( -4.561 -4.561 6.820) 9.387 11.411 ( 0.570 0.570 -5.894) 5.949 11.483 ( -2.390 -2.390 -5.471) 6.431 12.286 ( 8.691 8.691 2.011) 12.455 12.496 ( -1.919 -1.919 1.278) 2.999 12.951 ( 7.939 7.939 -2.758) 11.561 13.284 ( -7.554 -7.554 3.870) 11.362 17.181 ( 8.008 8.008 -0.676) 11.345 17.315 ( 1.241 1.241 0.728) 1.900 ======================= 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 0.00e+00 0.00e+00 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| 1.615 ( 0.000 -1.406 -20.275) 20.324 2.053 ( 0.000 -15.867 -16.430) 22.841 3.097 ( 0.000 -7.542 -10.194) 12.681 3.325 ( 0.000 -10.109 -13.479) 16.849 3.367 ( -0.000 -8.261 6.949) 10.795 3.612 ( -0.000 -7.113 3.731) 8.032 3.921 ( -0.000 -17.670 -1.297) 17.718 5.437 ( -0.000 -3.211 18.285) 18.565 6.326 ( -0.000 -6.247 7.120) 9.472 6.875 ( -0.000 -28.698 10.083) 30.418 7.367 ( 0.000 -1.792 -9.164) 9.337 7.808 ( -0.000 -19.865 -6.087) 20.777 9.062 ( -0.000 0.357 4.023) 4.039 9.874 ( 0.000 -18.868 -10.248) 21.471 10.504 ( -0.000 12.441 8.416) 15.020 11.345 ( 0.000 7.807 1.119) 7.887 11.369 ( -0.000 -5.532 0.205) 5.535 11.440 ( -0.000 11.499 10.295) 15.434 11.811 ( -0.000 -1.952 5.224) 5.576 12.143 ( -0.000 -8.137 19.081) 20.744 12.738 ( 0.000 5.271 -5.069) 7.313 13.070 ( -0.000 -7.787 -2.769) 8.265 14.987 ( 0.000 -18.023 -17.632) 25.213 16.291 ( -0.000 -9.996 12.854) 16.283 ======================= 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 0.00e+00 0.00e+00 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| 1.636 ( -0.761 0.761 -21.023) 21.051 1.862 ( 9.020 -9.020 -19.951) 23.680 2.878 ( 12.554 -12.554 -21.418) 27.819 3.275 ( 3.668 -3.668 10.818) 11.998 3.328 ( 9.267 -9.267 -5.835) 14.346 3.540 ( 0.494 -0.494 -1.273) 1.452 3.728 ( 4.421 -4.421 1.600) 6.454 5.407 ( 1.089 -1.089 21.326) 21.381 6.404 ( 9.799 -9.799 8.846) 16.441 6.431 ( 11.711 -11.711 8.489) 18.610 7.437 ( 4.970 -4.970 -8.371) 10.931 7.523 ( 9.566 -9.566 -8.534) 15.995 9.301 ( 11.270 -11.270 1.308) 15.992 9.418 ( 14.691 -14.691 0.666) 20.787 10.774 ( -11.844 11.844 6.078) 17.818 11.150 ( -4.863 4.863 2.022) 7.169 11.504 ( 3.448 -3.448 2.464) 5.464 11.582 ( -6.494 6.494 6.475) 11.237 11.783 ( -1.607 1.607 8.691) 8.983 11.994 ( 2.241 -2.241 18.202) 18.476 12.881 ( 2.070 -2.070 -3.900) 4.876 12.911 ( 2.857 -2.857 -4.001) 5.686 14.812 ( 8.295 -8.295 -20.640) 23.741 16.169 ( 6.104 -6.104 13.231) 15.798 ======================= 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 0.00e+00 0.00e+00 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| 2.228 ( 0.000 -6.162 -19.328) 20.287 2.730 ( 0.000 -4.773 -3.974) 6.211 2.910 ( 0.000 7.641 0.626) 7.667 3.431 ( -0.000 2.143 20.263) 20.376 3.626 ( -0.000 -8.577 2.019) 8.811 4.282 ( 0.000 -11.722 -14.869) 18.934 4.774 ( -0.000 -13.661 1.106) 13.705 5.525 ( -0.000 -11.595 6.710) 13.397 6.493 ( -0.000 -6.421 3.460) 7.294 7.543 ( 0.000 0.844 -4.835) 4.908 8.041 ( -0.000 -32.925 3.526) 33.113 8.739 ( -0.000 -19.237 -2.051) 19.346 9.003 ( -0.000 -0.925 2.178) 2.367 9.802 ( 0.000 8.305 -1.411) 8.424 10.238 ( -0.000 12.522 5.099) 13.520 10.923 ( 0.000 11.597 -3.984) 12.262 11.373 ( 0.000 -2.810 -7.147) 7.679 11.605 ( -0.000 -6.913 1.601) 7.096 11.920 ( -0.000 -5.398 0.350) 5.410 12.038 ( -0.000 -4.731 13.642) 14.439 12.496 ( 0.000 9.908 -1.896) 10.088 13.345 ( 0.000 -4.003 -2.193) 4.565 16.037 ( -0.000 -15.925 -4.366) 16.513 16.535 ( -0.000 -9.971 3.044) 10.425 ======================= 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 0.00e+00 0.00e+00 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| 2.084 ( -2.899 -3.416 -21.473) 21.936 2.655 ( 7.405 -10.387 -10.973) 16.826 2.998 ( -2.181 2.883 13.226) 13.711 3.413 ( -0.220 -12.526 4.233) 13.224 3.525 ( 6.639 1.763 6.322) 9.336 4.075 ( 2.896 -12.075 -7.901) 14.718 4.473 ( 4.964 -17.428 -8.776) 20.135 5.256 ( -0.465 -11.040 13.749) 17.638 6.535 ( 17.275 -8.026 3.700) 19.404 7.390 ( 3.165 -33.606 4.750) 34.088 7.669 ( 11.511 -1.406 -5.150) 12.688 8.332 ( 1.881 -20.967 -1.638) 21.115 9.378 ( 35.582 -1.598 0.624) 35.624 10.067 ( 0.935 15.480 -4.274) 16.086 10.371 ( -3.250 1.310 0.633) 3.561 11.042 ( -4.679 -0.519 1.799) 5.040 11.258 ( -3.174 0.797 -3.525) 4.810 11.490 ( -0.395 -2.863 0.380) 2.915 11.693 ( -8.988 -4.189 2.937) 10.342 11.925 ( -1.272 -6.932 13.576) 15.296 12.756 ( 7.233 7.568 -1.400) 10.562 13.252 ( -0.127 -6.605 -1.768) 6.839 15.736 ( 7.024 -18.682 -10.811) 22.699 16.315 ( 2.253 -12.814 9.167) 15.915 ======================= 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 0.00e+00 0.00e+00 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| 2.017 ( -0.851 0.851 -21.264) 21.298 2.620 ( 10.785 -10.785 -15.528) 21.766 2.993 ( -2.575 2.575 18.932) 19.279 3.247 ( 8.626 -8.626 5.605) 13.425 3.685 ( 3.889 -3.889 -4.406) 7.047 3.917 ( 6.384 -6.384 4.199) 9.957 4.352 ( 14.539 -14.539 -18.941) 27.956 5.136 ( 5.476 -5.476 18.605) 20.153 6.816 ( 16.744 -16.744 2.586) 23.820 6.889 ( 17.850 -17.850 6.297) 26.017 7.854 ( 8.415 -8.415 -7.612) 14.127 8.059 ( 11.964 -11.964 1.312) 16.971 10.054 ( 20.548 -20.548 -5.397) 29.557 10.108 ( 11.224 -11.224 -5.703) 16.866 10.375 ( -6.191 6.191 -4.961) 10.064 10.761 ( -1.491 1.491 12.079) 12.262 11.313 ( -6.317 6.317 -1.340) 9.033 11.438 ( -8.094 8.094 4.683) 12.368 11.570 ( 0.876 -0.876 0.531) 1.348 11.790 ( 3.272 -3.272 13.387) 14.164 13.037 ( 3.090 -3.090 -1.331) 4.568 13.060 ( 1.934 -1.934 -1.410) 3.078 15.618 ( 13.293 -13.293 -15.041) 24.075 16.191 ( 8.784 -8.784 12.960) 17.952 ======================= 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 0.00e+00 0.00e+00 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| 2.446 ( 0.000 4.131 -0.000) 4.131 2.590 ( 0.000 11.924 -0.000) 11.924 2.664 ( 0.000 16.868 -0.000) 16.868 2.930 ( -0.000 -0.635 0.000) 0.635 3.848 ( -0.000 -1.600 0.000) 1.600 4.762 ( 0.000 1.316 -0.000) 1.316 4.812 ( 0.000 7.092 -0.000) 7.092 5.718 ( -0.000 -0.304 0.000) 0.304 6.656 ( -0.000 -2.942 0.000) 2.942 7.457 ( 0.000 5.717 -0.000) 5.717 8.797 ( 0.000 13.544 -0.000) 13.544 8.801 ( 0.000 4.842 -0.000) 4.842 9.051 ( -0.000 -2.138 0.000) 2.138 9.795 ( 0.000 3.056 -0.000) 3.056 10.318 ( -0.000 -28.368 0.000) 28.368 10.615 ( 0.000 0.563 -0.000) 0.563 11.215 ( 0.000 8.177 -0.000) 8.177 11.864 ( -0.000 -4.333 0.000) 4.333 12.072 ( 0.000 9.405 -0.000) 9.405 12.124 ( -0.000 -4.357 0.000) 4.357 12.202 ( -0.000 -7.693 0.000) 7.693 13.495 ( -0.000 -1.153 0.000) 1.153 16.085 ( 0.000 14.576 -0.000) 14.576 16.798 ( -0.000 -2.498 0.000) 2.498 ======================= 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 0.00e+00 0.00e+00 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| 2.470 ( -4.176 2.708 -0.000) 4.977 2.558 ( -10.422 3.482 -0.000) 10.988 3.044 ( 7.458 12.855 -0.000) 14.862 3.157 ( 17.185 -3.289 0.000) 17.497 3.819 ( 4.551 -7.231 0.000) 8.543 4.640 ( -3.298 -8.285 0.000) 8.917 4.836 ( -2.360 0.466 -0.000) 2.406 5.568 ( -7.239 -5.896 -0.000) 9.336 6.810 ( 20.496 -5.653 0.000) 21.262 7.688 ( 13.030 2.974 0.000) 13.365 8.629 ( 2.758 -22.516 0.000) 22.685 8.979 ( 2.012 -0.212 0.000) 2.023 9.424 ( 36.596 -0.044 0.000) 36.596 9.840 ( -0.309 -14.149 0.000) 14.152 9.929 ( 0.409 10.084 -0.000) 10.092 10.698 ( -5.818 11.065 -0.000) 12.501 11.250 ( -9.637 5.935 -0.000) 11.318 11.864 ( -13.415 -6.760 -0.000) 15.022 11.870 ( 10.095 -6.425 0.000) 11.966 12.019 ( -3.404 -6.380 0.000) 7.232 12.365 ( 6.455 11.743 -0.000) 13.400 13.493 ( 3.764 -4.273 0.000) 5.695 16.289 ( 6.148 -0.399 0.000) 6.161 16.718 ( 1.267 -7.278 0.000) 7.388 ======================= 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 0.00e+00 0.00e+00 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| 2.416 ( -4.894 1.903 -0.000) 5.251 2.436 ( -6.177 1.552 -0.000) 6.369 3.347 ( 14.644 -9.478 0.000) 17.443 3.424 ( 9.399 3.517 0.000) 10.036 3.739 ( 7.264 -7.792 0.000) 10.653 4.349 ( -4.618 -11.954 0.000) 12.815 4.862 ( 5.725 0.090 0.000) 5.726 5.291 ( -3.556 -9.574 0.000) 10.213 7.146 ( 27.087 -8.889 0.000) 28.509 7.981 ( 11.046 -10.853 0.000) 15.485 8.198 ( 13.586 -22.390 0.000) 26.189 8.800 ( 3.042 -19.357 0.000) 19.594 9.845 ( 1.172 9.895 -0.000) 9.965 10.132 ( -2.090 8.704 -0.000) 8.951 10.320 ( 47.629 -0.905 0.000) 47.638 10.772 ( -9.743 13.249 -0.000) 16.446 11.197 ( -3.611 3.384 -0.000) 4.949 11.406 ( -18.024 -5.380 -0.000) 18.810 11.815 ( -4.797 -4.990 0.000) 6.922 11.866 ( 7.046 -13.268 0.000) 15.023 12.767 ( 10.406 10.361 0.000) 14.684 13.415 ( -0.466 -7.695 0.000) 7.709 16.346 ( 11.966 -10.611 0.000) 15.993 16.559 ( 4.639 -13.633 0.000) 14.401 ======================= 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 0.00e+00 0.00e+00 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| 2.384 ( -2.951 2.948 0.000) 4.172 2.384 ( -2.948 2.951 0.000) 4.172 3.429 ( 10.694 -11.260 0.000) 15.529 3.429 ( 11.260 -10.694 0.000) 15.529 3.990 ( -2.113 -10.082 0.000) 10.301 3.990 ( 10.082 2.113 0.000) 10.301 5.046 ( 2.568 -7.128 0.000) 7.576 5.046 ( 7.128 -2.568 0.000) 7.576 7.565 ( 7.176 -30.557 0.000) 31.389 7.565 ( 30.557 -7.176 0.000) 31.389 8.452 ( 6.731 -19.405 0.000) 20.539 8.452 ( 19.405 -6.731 0.000) 20.539 10.091 ( -10.865 0.910 -0.000) 10.903 10.091 ( -0.910 10.865 -0.000) 10.903 10.960 ( -8.330 -1.851 -0.000) 8.534 10.960 ( 1.851 8.330 -0.000) 8.534 11.085 ( -2.188 -12.361 0.000) 12.553 11.085 ( 12.361 2.188 0.000) 12.553 11.705 ( 5.441 -5.720 0.000) 7.894 11.705 ( 5.720 -5.441 0.000) 7.894 13.158 ( -6.397 -10.440 0.000) 12.243 13.158 ( 10.440 6.397 0.000) 12.243 16.404 ( 12.173 -13.659 0.000) 18.296 16.404 ( 13.659 -12.173 0.000) 18.296 ======================= 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 0.00e+00 0.00e+00 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| 1.637 ( 0.000 2.017 -22.508) 22.599 1.771 ( 0.000 -10.986 -20.385) 23.157 2.731 ( 0.000 -19.318 -30.727) 36.295 3.225 ( -0.000 -5.368 7.707) 9.392 3.236 ( -0.000 -4.895 4.253) 6.485 3.549 ( 0.000 1.652 0.042) 1.652 3.693 ( -0.000 -5.708 1.553) 5.916 5.397 ( -0.000 -0.996 22.858) 22.880 6.221 ( -0.000 -3.813 7.493) 8.407 6.385 ( -0.000 -18.786 9.096) 20.873 7.336 ( 0.000 -1.140 -9.958) 10.023 7.467 ( 0.000 -13.157 -8.588) 15.712 9.068 ( -0.000 0.234 4.502) 4.508 9.358 ( -0.000 -25.323 1.104) 25.347 10.878 ( 0.000 20.698 6.201) 21.607 11.283 ( -0.000 -2.930 -0.687) 3.010 11.411 ( -0.000 -2.094 4.605) 5.059 11.661 ( -0.000 9.362 10.546) 14.102 11.781 ( -0.000 -0.988 6.595) 6.668 11.988 ( -0.000 -6.230 19.265) 20.247 12.819 ( 0.000 2.738 -5.450) 6.099 12.916 ( 0.000 -6.416 -4.325) 7.738 14.730 ( 0.000 -7.861 -21.764) 23.141 16.104 ( -0.000 -7.708 12.680) 14.839 ======================= 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 0.00e+00 0.00e+00 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| 2.119 ( 0.000 -4.211 -23.830) 24.199 2.573 ( 0.000 -10.354 -7.887) 13.016 3.018 ( -0.000 2.684 9.168) 9.553 3.433 ( -0.000 -10.253 4.382) 11.150 3.451 ( -0.000 0.029 11.076) 11.076 4.032 ( 0.000 -12.514 -14.001) 18.778 4.426 ( -0.000 -20.204 -5.272) 20.881 5.265 ( -0.000 -13.395 13.668) 19.137 6.352 ( -0.000 -7.332 3.976) 8.341 7.358 ( -0.000 -33.850 4.931) 34.207 7.546 ( 0.000 -0.468 -5.758) 5.777 8.315 ( -0.000 -21.287 -2.723) 21.461 8.989 ( -0.000 -0.515 2.917) 2.962 10.058 ( 0.000 15.767 -4.921) 16.517 10.402 ( -0.000 -0.231 1.523) 1.540 11.099 ( -0.000 3.493 2.750) 4.446 11.294 ( 0.000 0.254 -6.171) 6.176 11.472 ( -0.000 -6.099 1.124) 6.202 11.817 ( -0.000 -4.731 1.320) 4.912 11.929 ( -0.000 -6.446 16.454) 17.672 12.677 ( 0.000 8.009 -2.338) 8.343 13.250 ( -0.000 -5.623 -1.792) 5.902 15.663 ( 0.000 -19.196 -10.423) 21.843 16.296 ( -0.000 -13.338 8.701) 15.925 ======================= 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 0.00e+00 0.00e+00 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| 2.049 ( -1.792 -0.134 -22.915) 22.985 2.427 ( 7.814 -11.551 -13.606) 19.484 3.021 ( 0.455 -0.366 15.489) 15.500 3.166 ( -1.652 -10.895 7.045) 13.079 3.555 ( 7.520 1.017 -0.948) 7.647 3.844 ( 2.556 -10.349 -3.154) 11.117 4.089 ( 9.856 -19.743 -18.816) 29.000 5.050 ( 2.942 -8.897 21.740) 23.674 6.385 ( 16.818 -6.596 4.311) 18.572 6.754 ( 3.536 -28.537 5.265) 29.234 7.639 ( 9.963 -1.570 -6.018) 11.745 7.937 ( 2.426 -17.684 -2.851) 18.076 9.347 ( 33.056 -1.423 0.555) 33.091 10.049 ( 1.589 -30.375 -5.120) 30.844 10.438 ( -1.264 17.410 -2.586) 17.647 10.978 ( -13.969 0.567 8.690) 16.461 11.375 ( -1.018 6.816 -0.685) 6.926 11.487 ( 5.428 1.064 1.816) 5.822 11.636 ( -7.965 -1.378 4.032) 9.033 11.781 ( -1.023 -6.538 12.632) 14.260 12.884 ( 6.385 5.068 -2.063) 8.409 13.105 ( -1.506 -7.711 -1.672) 8.033 15.407 ( 7.450 -13.217 -16.362) 22.314 16.064 ( 3.784 -11.271 13.607) 18.070 ======================= 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 0.00e+00 0.00e+00 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| 2.516 ( 0.000 2.689 -0.000) 2.689 2.755 ( 0.000 4.403 -0.000) 4.403 2.889 ( -0.000 -3.291 0.000) 3.291 2.967 ( 0.000 13.220 -0.000) 13.220 3.769 ( -0.000 -6.177 0.000) 6.177 4.675 ( -0.000 -8.608 0.000) 8.608 4.867 ( -0.000 -1.665 0.000) 1.665 5.663 ( -0.000 -6.387 0.000) 6.387 6.576 ( -0.000 -5.002 0.000) 5.002 7.548 ( 0.000 3.388 -0.000) 3.388 8.601 ( -0.000 -22.963 0.000) 22.963 8.974 ( 0.000 0.935 -0.000) 0.935 9.011 ( -0.000 -1.803 0.000) 1.803 9.843 ( -0.000 -14.966 0.000) 14.966 9.927 ( 0.000 11.008 -0.000) 11.008 10.753 ( 0.000 10.587 -0.000) 10.587 11.388 ( 0.000 7.748 -0.000) 7.748 11.733 ( -0.000 -7.262 0.000) 7.262 12.027 ( -0.000 -5.219 0.000) 5.219 12.038 ( -0.000 -8.542 0.000) 8.542 12.296 ( 0.000 11.426 -0.000) 11.426 13.446 ( -0.000 -3.328 0.000) 3.328 16.226 ( -0.000 -0.538 0.000) 0.538 16.708 ( -0.000 -7.034 0.000) 7.034 ======================= 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 0.00e+00 0.00e+00 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| 2.509 ( -3.811 1.124 -0.000) 3.973 2.585 ( -8.643 -0.436 -0.000) 8.654 3.052 ( 14.169 -6.956 0.000) 15.784 3.261 ( 6.086 8.215 -0.000) 10.224 3.636 ( 3.124 -10.189 0.000) 10.658 4.423 ( -2.640 -12.754 0.000) 13.024 4.778 ( 2.606 -5.918 0.000) 6.466 5.381 ( -4.997 -12.665 0.000) 13.615 6.667 ( 19.025 -8.161 0.000) 20.701 7.720 ( 11.588 0.256 0.000) 11.591 8.042 ( 3.871 -33.129 0.000) 33.354 8.759 ( 0.959 -18.824 0.000) 18.848 9.402 ( 38.021 -1.481 0.000) 38.050 9.825 ( 0.794 9.709 -0.000) 9.742 10.169 ( -1.557 12.385 -0.000) 12.482 10.926 ( -4.646 10.325 -0.000) 11.322 11.325 ( -8.715 1.116 -0.000) 8.786 11.717 ( 7.690 -9.277 0.000) 12.050 11.722 ( -12.440 -6.713 -0.000) 14.135 11.899 ( -2.788 -5.872 0.000) 6.500 12.588 ( 6.818 10.227 -0.000) 12.291 13.394 ( 1.898 -5.519 0.000) 5.837 16.154 ( 6.812 -11.904 0.000) 13.715 16.509 ( 0.872 -13.414 0.000) 13.442 ======================= 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 0.00e+00 0.00e+00 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| 2.450 ( -3.622 1.519 -0.000) 3.928 2.458 ( -4.251 0.935 -0.000) 4.353 3.151 ( 13.732 -9.195 0.000) 16.526 3.297 ( 3.918 -13.122 0.000) 13.694 3.728 ( 12.238 4.208 0.000) 12.941 4.086 ( -3.908 -13.831 0.000) 14.373 4.824 ( 11.155 -3.429 0.000) 11.670 5.052 ( -0.306 -13.928 0.000) 13.931 6.966 ( 27.706 -8.679 0.000) 29.033 7.435 ( 5.734 -32.750 0.000) 33.249 8.036 ( 18.869 -2.928 0.000) 19.095 8.381 ( 2.625 -20.939 0.000) 21.102 10.090 ( 3.319 10.902 -0.000) 11.396 10.275 ( -6.897 4.628 -0.000) 8.306 10.304 ( 43.527 2.041 0.000) 43.575 10.951 ( -2.003 -6.262 0.000) 6.574 11.179 ( -6.188 0.073 -0.000) 6.188 11.343 ( -15.800 -0.885 -0.000) 15.825 11.617 ( 4.445 -6.684 0.000) 8.027 11.712 ( -3.618 -5.233 0.000) 6.362 12.946 ( 10.109 7.371 0.000) 12.511 13.247 ( -2.543 -8.917 0.000) 9.273 16.103 ( 13.700 -11.909 0.000) 18.153 16.247 ( 5.004 -16.709 0.000) 17.442 ======================= 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 0.00e+00 0.00e+00 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| 1.653 ( 0.000 -0.000 -22.195) 22.195 1.653 ( 0.000 -0.000 -22.195) 22.195 2.518 ( 0.000 -0.000 -38.986) 38.986 3.168 ( -0.000 0.000 7.940) 7.940 3.168 ( -0.000 0.000 7.940) 7.940 3.588 ( -0.000 0.000 2.533) 2.533 3.644 ( -0.000 0.000 2.408) 2.408 5.388 ( -0.000 0.000 24.507) 24.507 6.182 ( -0.000 0.000 7.592) 7.592 6.182 ( -0.000 0.000 7.592) 7.592 7.325 ( 0.000 -0.000 -10.219) 10.219 7.325 ( 0.000 -0.000 -10.219) 10.219 9.071 ( -0.000 0.000 4.664) 4.664 9.071 ( -0.000 0.000 4.664) 4.664 11.234 ( -0.000 0.000 15.187) 15.187 11.254 ( 0.000 -0.000 -0.990) 0.990 11.254 ( 0.000 -0.000 -0.990) 0.990 11.771 ( -0.000 0.000 7.065) 7.065 11.771 ( -0.000 0.000 7.065) 7.065 11.917 ( -0.000 0.000 21.864) 21.864 12.847 ( 0.000 -0.000 -5.577) 5.577 12.847 ( 0.000 -0.000 -5.577) 5.577 14.653 ( 0.000 -0.000 -22.874) 22.874 16.019 ( -0.000 0.000 11.239) 11.239 ======================= 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 0.00e+00 0.00e+00 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| 2.071 ( 0.000 -0.732 -24.118) 24.129 2.339 ( 0.000 -12.116 -11.430) 16.656 3.008 ( -0.000 -3.274 14.120) 14.495 3.229 ( -0.000 -9.598 6.325) 11.494 3.447 ( -0.000 -0.256 0.632) 0.681 3.804 ( 0.000 -9.588 -12.092) 15.432 3.996 ( 0.000 -21.399 -11.996) 24.532 5.020 ( -0.000 -10.236 22.645) 24.851 6.209 ( -0.000 -6.584 4.245) 7.834 6.718 ( -0.000 -28.682 5.456) 29.197 7.530 ( 0.000 -0.984 -6.458) 6.533 7.915 ( -0.000 -17.901 -4.056) 18.355 8.982 ( -0.000 -0.219 3.501) 3.507 10.033 ( -0.000 -30.969 -5.050) 31.378 10.449 ( 0.000 18.724 -2.381) 18.875 11.174 ( -0.000 6.758 11.446) 13.292 11.365 ( -0.000 -4.453 0.233) 4.459 11.401 ( 0.000 6.380 -3.011) 7.055 11.733 ( -0.000 -3.495 2.586) 4.347 11.788 ( -0.000 -6.996 15.361) 16.879 12.816 ( 0.000 5.645 -2.651) 6.237 13.119 ( -0.000 -7.133 -1.881) 7.376 15.330 ( 0.000 -13.063 -16.284) 20.876 16.029 ( -0.000 -12.310 13.263) 18.096 ======================= 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 0.00e+00 0.00e+00 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| 2.056 ( -0.205 0.205 -20.084) 20.087 2.220 ( 8.356 -8.356 -14.918) 19.031 2.987 ( 3.121 -3.121 5.898) 7.367 3.035 ( 0.492 -0.492 12.487) 12.506 3.530 ( 6.233 -6.233 -4.981) 10.125 3.679 ( 4.797 -4.797 3.229) 7.513 3.752 ( 10.817 -10.817 -25.782) 29.979 4.913 ( 4.561 -4.561 27.645) 28.388 6.271 ( 9.924 -9.924 4.390) 14.705 6.291 ( 10.995 -10.995 5.216) 16.401 7.596 ( 4.442 -4.442 -6.869) 9.308 7.659 ( 7.386 -7.386 -4.488) 11.368 9.288 ( 14.699 -14.699 -0.397) 20.791 9.383 ( 17.935 -17.935 2.755) 25.513 10.744 ( -10.261 10.261 -3.193) 14.859 11.070 ( -8.747 8.747 6.889) 14.159 11.468 ( 4.161 -4.161 1.635) 6.108 11.470 ( -1.708 1.708 4.377) 5.000 11.639 ( -1.795 1.795 5.152) 5.743 11.696 ( 1.569 -1.569 9.919) 10.164 12.952 ( 1.146 -1.146 -2.816) 3.249 12.972 ( 1.936 -1.936 -1.954) 3.364 15.209 ( 6.680 -6.680 -19.011) 21.229 15.889 ( 5.840 -5.840 15.008) 17.131 ======================= 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 0.00e+00 0.00e+00 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| 2.550 ( 0.000 0.599 -0.000) 0.599 2.770 ( -0.000 -2.702 0.000) 2.702 2.808 ( -0.000 -4.332 0.000) 4.332 3.198 ( 0.000 9.726 -0.000) 9.726 3.606 ( -0.000 -9.871 0.000) 9.871 4.451 ( -0.000 -13.129 0.000) 13.129 4.753 ( -0.000 -9.196 0.000) 9.196 5.446 ( -0.000 -14.896 0.000) 14.896 6.457 ( -0.000 -6.731 0.000) 6.731 7.595 ( 0.000 1.363 -0.000) 1.363 8.005 ( -0.000 -33.739 0.000) 33.739 8.760 ( -0.000 -19.077 0.000) 19.077 8.979 ( -0.000 -1.350 0.000) 1.350 9.817 ( 0.000 9.747 -0.000) 9.747 10.187 ( 0.000 13.278 -0.000) 13.278 10.968 ( 0.000 9.540 -0.000) 9.540 11.473 ( -0.000 -0.369 0.000) 0.369 11.588 ( -0.000 -6.921 0.000) 6.921 11.866 ( -0.000 -8.298 0.000) 8.298 11.916 ( -0.000 -5.668 0.000) 5.668 12.515 ( 0.000 10.162 -0.000) 10.162 13.369 ( -0.000 -4.315 0.000) 4.315 16.083 ( -0.000 -12.495 0.000) 12.495 16.503 ( -0.000 -13.317 0.000) 13.317 ======================= 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 0.00e+00 0.00e+00 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| 2.513 ( -2.233 -0.856 -0.000) 2.392 2.556 ( -5.462 -2.267 -0.000) 5.913 2.895 ( 11.264 -7.791 0.000) 13.696 3.282 ( -2.338 -8.821 0.000) 9.125 3.515 ( 8.734 1.345 0.000) 8.837 4.144 ( -1.951 -14.526 0.000) 14.657 4.620 ( 8.372 -9.117 0.000) 12.378 5.069 ( -1.246 -17.929 0.000) 17.972 6.497 ( 17.532 -8.392 0.000) 19.437 7.342 ( 3.307 -34.017 0.000) 34.177 7.724 ( 11.264 -0.950 0.000) 11.304 8.347 ( 0.777 -20.576 0.000) 20.591 9.372 ( 37.724 -1.566 0.000) 37.756 10.112 ( 0.229 17.497 -0.000) 17.498 10.366 ( -2.438 4.386 -0.000) 5.018 11.021 ( -3.922 -5.719 0.000) 6.934 11.313 ( -6.511 0.688 -0.000) 6.547 11.529 ( 4.229 -6.364 0.000) 7.641 11.608 ( -9.868 -4.508 -0.000) 10.849 11.780 ( -2.480 -5.877 0.000) 6.379 12.772 ( 6.653 7.938 -0.000) 10.357 13.270 ( -0.127 -6.842 0.000) 6.843 15.877 ( 8.177 -13.728 0.000) 15.979 16.192 ( 1.001 -17.371 0.000) 17.400 ======================= 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 0.00e+00 0.00e+00 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| 2.476 ( -0.767 0.763 0.000) 1.082 2.476 ( -0.763 0.767 0.000) 1.082 3.016 ( 6.568 -10.014 0.000) 11.976 3.016 ( 10.014 -6.568 0.000) 11.976 3.810 ( -1.570 -11.363 0.000) 11.471 3.810 ( 11.363 1.570 0.000) 11.471 4.745 ( 8.192 -11.698 0.000) 14.281 4.745 ( 11.698 -8.192 0.000) 14.281 6.807 ( 6.945 -28.162 0.000) 29.006 6.807 ( 28.162 -6.945 0.000) 29.006 7.989 ( 3.226 -16.025 0.000) 16.346 7.989 ( 16.025 -3.226 0.000) 16.346 10.141 ( 2.320 -30.739 0.000) 30.827 10.141 ( 30.739 -2.320 0.000) 30.827 10.534 ( -14.067 -7.786 0.000) 16.078 10.534 ( 7.786 14.067 0.000) 16.078 11.358 ( -10.047 2.691 -0.000) 10.401 11.358 ( -2.691 10.047 -0.000) 10.401 11.605 ( -1.146 -3.870 0.000) 4.036 11.605 ( 3.870 1.146 0.000) 4.036 13.063 ( -4.211 -8.956 0.000) 9.897 13.063 ( 8.956 4.211 0.000) 9.897 15.915 ( 9.452 -12.227 0.000) 15.455 15.915 ( 12.227 -9.452 0.000) 15.455 ======================= 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 0.00e+00 0.00e+00 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 ( 0.000 -1.347 -18.803) 18.851 2.122 ( 0.000 -8.469 -14.003) 16.365 2.954 ( -0.000 0.115 7.794) 7.795 3.067 ( -0.000 -5.972 7.448) 9.547 3.392 ( 0.000 -8.088 -12.609) 14.980 3.649 ( -0.000 -9.079 0.981) 9.131 3.661 ( 0.000 -4.932 -17.178) 17.872 4.867 ( -0.000 -4.916 29.622) 30.027 6.100 ( -0.000 -3.934 4.354) 5.868 6.243 ( -0.000 -17.449 4.947) 18.136 7.511 ( 0.000 -0.731 -6.900) 6.938 7.619 ( 0.000 -10.903 -5.889) 12.392 8.979 ( -0.000 -0.063 3.869) 3.870 9.331 ( -0.000 -31.710 1.327) 31.738 10.833 ( 0.000 17.797 -2.029) 17.913 11.296 ( -0.000 -2.328 -0.510) 2.383 11.297 ( -0.000 2.956 9.325) 9.782 11.486 ( -0.000 1.585 5.005) 5.250 11.678 ( -0.000 -3.008 10.334) 10.763 11.679 ( -0.000 -1.841 3.575) 4.021 12.902 ( 0.000 2.927 -2.841) 4.079 12.987 ( 0.000 -5.198 -2.541) 5.786 15.140 ( 0.000 -6.120 -19.336) 20.281 15.831 ( -0.000 -6.820 14.725) 16.228 ======================= 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 0.00e+00 0.00e+00 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| 2.535 ( -0.000 -2.331 0.000) 2.331 2.657 ( -0.000 -8.151 0.000) 8.151 2.733 ( -0.000 -2.580 0.000) 2.580 3.356 ( 0.000 6.008 -0.000) 6.008 3.385 ( -0.000 -11.665 0.000) 11.665 4.164 ( -0.000 -14.895 0.000) 14.895 4.527 ( -0.000 -12.265 0.000) 12.265 5.086 ( -0.000 -20.192 0.000) 20.192 6.311 ( -0.000 -7.508 0.000) 7.508 7.308 ( -0.000 -34.377 0.000) 34.377 7.607 ( -0.000 -0.050 0.000) 0.050 8.343 ( -0.000 -20.750 0.000) 20.750 8.957 ( -0.000 -0.881 0.000) 0.881 10.110 ( 0.000 17.918 -0.000) 17.918 10.388 ( 0.000 3.111 -0.000) 3.111 11.067 ( -0.000 -2.199 0.000) 2.199 11.407 ( -0.000 -1.780 0.000) 1.780 11.460 ( -0.000 -5.707 0.000) 5.707 11.713 ( -0.000 -6.792 0.000) 6.792 11.804 ( -0.000 -5.336 0.000) 5.336 12.701 ( 0.000 8.194 -0.000) 8.194 13.268 ( -0.000 -5.782 0.000) 5.782 15.792 ( -0.000 -14.526 0.000) 14.526 16.185 ( -0.000 -17.574 0.000) 17.574 ======================= 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 0.00e+00 0.00e+00 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| 2.466 ( 1.355 -4.091 0.000) 4.309 2.481 ( 0.729 -5.684 0.000) 5.730 2.796 ( 7.453 -0.523 0.000) 7.472 3.051 ( -5.969 -11.391 0.000) 12.860 3.573 ( 10.203 2.573 0.000) 10.523 3.856 ( -1.375 -13.694 0.000) 13.763 4.444 ( 12.619 -7.608 0.000) 14.735 4.684 ( 2.000 -19.440 0.000) 19.543 6.341 ( 16.880 -6.822 0.000) 18.207 6.701 ( 3.664 -28.589 0.000) 28.823 7.704 ( 10.193 -1.019 0.000) 10.244 7.963 ( 0.717 -16.979 0.000) 16.994 9.342 ( 36.176 -1.282 0.000) 36.198 10.097 ( 1.654 -33.740 0.000) 33.781 10.497 ( -0.514 20.000 -0.000) 20.006 10.862 ( -14.322 -1.503 -0.000) 14.401 11.388 ( -0.121 3.727 -0.000) 3.729 11.506 ( 3.914 3.197 0.000) 5.054 11.533 ( -5.792 -3.487 -0.000) 6.761 11.669 ( -3.187 -4.884 0.000) 5.832 12.906 ( 6.009 5.350 0.000) 8.046 13.122 ( -1.714 -7.583 0.000) 7.775 15.658 ( 9.440 -7.464 0.000) 12.034 15.843 ( 1.548 -16.403 0.000) 16.476 ======================= 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 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.032 ( 0.000 -0.000 -14.992) 14.992 2.032 ( 0.000 -0.000 -14.992) 14.992 3.005 ( -0.000 0.000 7.792) 7.792 3.005 ( -0.000 0.000 7.792) 7.792 3.226 ( 0.000 -0.000 -27.903) 27.903 3.579 ( -0.000 0.000 4.002) 4.002 3.624 ( 0.000 -0.000 -10.493) 10.493 4.819 ( -0.000 0.000 32.015) 32.015 6.060 ( -0.000 0.000 4.380) 4.380 6.060 ( -0.000 0.000 4.380) 4.380 7.503 ( 0.000 -0.000 -7.051) 7.051 7.503 ( 0.000 -0.000 -7.051) 7.051 8.979 ( -0.000 0.000 3.994) 3.994 8.979 ( -0.000 0.000 3.994) 3.994 11.072 ( -0.000 0.000 1.035) 1.035 11.272 ( 0.000 -0.000 -0.790) 0.790 11.272 ( 0.000 -0.000 -0.790) 0.790 11.496 ( -0.000 0.000 19.373) 19.373 11.660 ( -0.000 0.000 3.942) 3.942 11.660 ( -0.000 0.000 3.942) 3.942 12.932 ( 0.000 -0.000 -2.905) 2.905 12.932 ( 0.000 -0.000 -2.905) 2.905 15.078 ( 0.000 -0.000 -19.846) 19.846 15.762 ( -0.000 0.000 14.412) 14.412 ======================= 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 0.00e+00 0.00e+00 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| 2.447 ( -0.000 -6.469 0.000) 6.469 2.464 ( -0.000 -10.278 0.000) 10.278 2.725 ( 0.000 2.175 -0.000) 2.175 3.155 ( -0.000 -10.651 0.000) 10.651 3.441 ( 0.000 2.582 -0.000) 2.582 3.870 ( -0.000 -13.956 0.000) 13.956 4.303 ( -0.000 -9.070 0.000) 9.070 4.665 ( -0.000 -20.730 0.000) 20.730 6.166 ( -0.000 -6.662 0.000) 6.662 6.663 ( -0.000 -28.668 0.000) 28.668 7.599 ( -0.000 -0.684 0.000) 0.684 7.957 ( -0.000 -17.036 0.000) 17.036 8.943 ( -0.000 -0.483 0.000) 0.483 10.080 ( -0.000 -33.824 0.000) 33.824 10.503 ( 0.000 20.413 -0.000) 20.413 11.034 ( 0.000 3.532 -0.000) 3.532 11.362 ( -0.000 -3.980 0.000) 3.980 11.473 ( 0.000 5.709 -0.000) 5.709 11.588 ( -0.000 -5.945 0.000) 5.945 11.707 ( -0.000 -4.123 0.000) 4.123 12.842 ( 0.000 5.770 -0.000) 5.770 13.138 ( -0.000 -6.882 0.000) 6.882 15.559 ( -0.000 -7.947 0.000) 7.947 15.831 ( -0.000 -16.676 0.000) 16.676 ======================= 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 0.00e+00 0.00e+00 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| 2.353 ( 5.931 -5.960 0.000) 8.408 2.353 ( 5.960 -5.931 0.000) 8.408 2.875 ( -6.927 -5.676 -0.000) 8.956 2.875 ( 5.676 6.927 -0.000) 8.956 3.607 ( -0.058 -9.783 0.000) 9.783 3.607 ( 9.783 0.058 0.000) 9.783 4.331 ( 7.868 -9.734 0.000) 12.516 4.331 ( 9.734 -7.868 0.000) 12.516 6.232 ( 3.843 -16.900 0.000) 17.331 6.232 ( 16.900 -3.843 0.000) 17.331 7.687 ( 0.942 -9.549 0.000) 9.595 7.687 ( 9.549 -0.942 0.000) 9.595 9.322 ( 0.874 -34.641 0.000) 34.652 9.322 ( 34.641 -0.874 0.000) 34.652 10.885 ( -14.703 4.520 0.000) 15.382 10.885 ( -4.520 14.703 0.000) 15.382 11.436 ( -1.453 -6.639 0.000) 6.797 11.436 ( 6.639 1.453 0.000) 6.797 11.597 ( -4.063 -1.941 0.000) 4.503 11.597 ( 1.941 4.063 0.000) 4.503 12.986 ( -2.625 -5.213 0.000) 5.836 12.986 ( 5.213 2.625 0.000) 5.836 15.569 ( 5.091 -6.927 0.000) 8.597 15.569 ( 6.927 -5.091 0.000) 8.597 ======================= 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 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.277 ( -0.000 -7.405 0.000) 7.405 2.291 ( -0.000 -7.872 0.000) 7.872 2.819 ( 0.000 6.442 -0.000) 6.442 2.978 ( -0.000 -6.463 0.000) 6.463 3.475 ( 0.000 1.127 -0.000) 1.127 3.617 ( -0.000 -10.720 0.000) 10.720 4.178 ( -0.000 -3.524 0.000) 3.524 4.298 ( -0.000 -14.273 0.000) 14.273 6.056 ( -0.000 -3.958 0.000) 3.958 6.193 ( -0.000 -17.050 0.000) 17.050 7.585 ( -0.000 -0.573 0.000) 0.573 7.681 ( -0.000 -9.857 0.000) 9.857 8.937 ( -0.000 -0.199 0.000) 0.199 9.316 ( -0.000 -34.400 0.000) 34.400 10.901 ( 0.000 18.296 -0.000) 18.296 11.134 ( 0.000 4.425 -0.000) 4.425 11.301 ( -0.000 -2.022 0.000) 2.022 11.453 ( -0.000 -8.092 0.000) 8.092 11.577 ( 0.000 4.037 -0.000) 4.037 11.642 ( -0.000 -2.232 0.000) 2.232 12.931 ( 0.000 2.990 -0.000) 2.990 13.013 ( -0.000 -4.899 0.000) 4.899 15.464 ( -0.000 -2.136 0.000) 2.136 15.552 ( -0.000 -10.147 0.000) 10.147 ======================= 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 0.00e+00 0.00e+00 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| 2.198 ( -0.000 0.000 0.000) 0.000 2.198 ( -0.000 0.000 0.000) 0.000 2.910 ( 0.000 -0.000 -0.000) 0.000 2.910 ( 0.000 -0.000 -0.000) 0.000 3.488 ( 0.000 -0.000 -5.439) 5.439 3.488 ( -0.000 0.000 5.439) 5.439 4.146 ( 0.000 -0.000 -34.169) 34.169 4.146 ( -0.000 0.000 34.169) 34.169 6.015 ( 0.000 -0.000 -0.000) 0.000 6.015 ( 0.000 -0.000 -0.000) 0.000 7.579 ( 0.000 -0.000 -0.000) 0.000 7.579 ( 0.000 -0.000 -0.000) 0.000 8.935 ( 0.000 -0.000 -0.000) 0.000 8.935 ( 0.000 -0.000 -0.000) 0.000 11.180 ( 0.000 -0.000 -11.381) 11.381 11.180 ( -0.000 0.000 11.381) 11.381 11.281 ( 0.000 -0.000 -0.000) 0.000 11.281 ( 0.000 -0.000 -0.000) 0.000 11.620 ( 0.000 -0.000 -0.000) 0.000 11.620 ( 0.000 -0.000 -0.000) 0.000 12.961 ( 0.000 -0.000 -0.000) 0.000 12.961 ( 0.000 -0.000 -0.000) 0.000 15.447 ( 0.000 -0.000 -17.170) 17.170 15.447 ( -0.000 0.000 17.170) 17.170 =================== 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 13762.439 13762.439 10650.473 0.000 -0.000 0.000 3/29040 20.0 874.698 874.698 591.514 0.000 -0.000 0.000 3/29040 30.0 279.586 279.586 207.520 0.000 -0.000 0.000 3/29040 40.0 152.769 152.769 125.614 0.000 -0.000 0.000 3/29040 50.0 103.285 103.285 90.770 0.000 -0.000 0.000 3/29040 60.0 77.228 77.228 70.525 0.000 -0.000 0.000 3/29040 70.0 61.106 61.106 56.920 0.000 -0.000 0.000 3/29040 80.0 50.175 50.175 47.120 0.000 -0.000 0.000 3/29040 90.0 42.333 42.333 39.793 0.000 -0.000 0.000 3/29040 100.0 36.483 36.483 34.182 0.000 -0.000 0.000 3/29040 110.0 31.986 31.986 29.802 0.000 -0.000 0.000 3/29040 120.0 28.443 28.443 26.324 0.000 -0.000 0.000 3/29040 130.0 25.594 25.594 23.519 0.000 -0.000 0.000 3/29040 140.0 23.259 23.259 21.222 0.000 -0.000 0.000 3/29040 150.0 21.317 21.317 19.317 0.000 -0.000 0.000 3/29040 160.0 19.677 19.677 17.717 0.000 -0.000 0.000 3/29040 170.0 18.276 18.276 16.356 0.000 -0.000 0.000 3/29040 180.0 17.066 17.066 15.189 0.000 -0.000 0.000 3/29040 190.0 16.010 16.010 14.176 0.000 -0.000 0.000 3/29040 200.0 15.081 15.081 13.291 0.000 -0.000 0.000 3/29040 210.0 14.257 14.257 12.511 0.000 -0.000 0.000 3/29040 220.0 13.521 13.521 11.819 0.000 -0.000 0.000 3/29040 230.0 12.860 12.860 11.201 0.000 -0.000 0.000 3/29040 240.0 12.262 12.262 10.646 0.000 -0.000 0.000 3/29040 250.0 11.719 11.719 10.145 0.000 -0.000 0.000 3/29040 260.0 11.224 11.224 9.689 0.000 -0.000 0.000 3/29040 270.0 10.770 10.770 9.274 0.000 -0.000 0.000 3/29040 280.0 10.353 10.353 8.894 0.000 -0.000 0.000 3/29040 290.0 9.967 9.967 8.545 0.000 -0.000 0.000 3/29040 300.0 9.610 9.610 8.223 0.000 -0.000 0.000 3/29040 310.0 9.279 9.279 7.925 0.000 -0.000 0.000 3/29040 320.0 8.970 8.970 7.649 0.000 -0.000 0.000 3/29040 330.0 8.681 8.681 7.391 0.000 -0.000 0.000 3/29040 340.0 8.411 8.411 7.151 0.000 -0.000 0.000 3/29040 350.0 8.158 8.158 6.926 0.000 -0.000 0.000 3/29040 360.0 7.919 7.919 6.716 0.000 -0.000 0.000 3/29040 370.0 7.695 7.695 6.518 0.000 -0.000 0.000 3/29040 380.0 7.483 7.483 6.332 0.000 -0.000 0.000 3/29040 390.0 7.283 7.283 6.156 0.000 -0.000 0.000 3/29040 400.0 7.093 7.093 5.990 0.000 -0.000 0.000 3/29040 410.0 6.913 6.913 5.834 0.000 -0.000 0.000 3/29040 420.0 6.742 6.742 5.685 0.000 -0.000 0.000 3/29040 430.0 6.580 6.580 5.544 0.000 -0.000 0.000 3/29040 440.0 6.425 6.425 5.409 0.000 -0.000 0.000 3/29040 450.0 6.278 6.278 5.282 0.000 -0.000 0.000 3/29040 460.0 6.137 6.137 5.160 0.000 -0.000 0.000 3/29040 470.0 6.003 6.003 5.044 0.000 -0.000 0.000 3/29040 480.0 5.874 5.874 4.933 0.000 -0.000 0.000 3/29040 490.0 5.751 5.751 4.827 0.000 -0.000 0.000 3/29040 500.0 5.633 5.633 4.726 0.000 -0.000 0.000 3/29040 510.0 5.520 5.520 4.629 0.000 -0.000 0.000 3/29040 520.0 5.411 5.411 4.535 0.000 -0.000 0.000 3/29040 530.0 5.306 5.306 4.446 0.000 -0.000 0.000 3/29040 540.0 5.206 5.206 4.360 0.000 -0.000 0.000 3/29040 550.0 5.109 5.109 4.277 0.000 -0.000 0.000 3/29040 560.0 5.016 5.016 4.198 0.000 -0.000 0.000 3/29040 570.0 4.926 4.926 4.121 0.000 -0.000 0.000 3/29040 580.0 4.840 4.840 4.048 0.000 -0.000 0.000 3/29040 590.0 4.756 4.756 3.976 0.000 -0.000 0.000 3/29040 600.0 4.675 4.675 3.908 0.000 -0.000 0.000 3/29040 610.0 4.597 4.597 3.841 0.000 -0.000 0.000 3/29040 620.0 4.522 4.522 3.777 0.000 -0.000 0.000 3/29040 630.0 4.449 4.449 3.716 0.000 -0.000 0.000 3/29040 640.0 4.378 4.378 3.656 0.000 -0.000 0.000 3/29040 650.0 4.310 4.310 3.598 0.000 -0.000 0.000 3/29040 660.0 4.244 4.244 3.542 0.000 -0.000 0.000 3/29040 670.0 4.180 4.180 3.487 0.000 -0.000 0.000 3/29040 680.0 4.117 4.117 3.434 0.000 -0.000 0.000 3/29040 690.0 4.057 4.057 3.383 0.000 -0.000 0.000 3/29040 700.0 3.998 3.998 3.334 0.000 -0.000 0.000 3/29040 710.0 3.941 3.941 3.286 0.000 -0.000 0.000 3/29040 720.0 3.886 3.886 3.239 0.000 -0.000 0.000 3/29040 730.0 3.832 3.832 3.193 0.000 -0.000 0.000 3/29040 740.0 3.779 3.779 3.149 0.000 -0.000 0.000 3/29040 750.0 3.728 3.728 3.106 0.000 -0.000 0.000 3/29040 760.0 3.679 3.679 3.064 0.000 -0.000 0.000 3/29040 770.0 3.630 3.630 3.024 0.000 -0.000 0.000 3/29040 780.0 3.583 3.583 2.984 0.000 -0.000 0.000 3/29040 790.0 3.538 3.538 2.946 0.000 -0.000 0.000 3/29040 800.0 3.493 3.493 2.908 0.000 -0.000 0.000 3/29040 810.0 3.449 3.449 2.871 0.000 -0.000 0.000 3/29040 820.0 3.407 3.407 2.836 0.000 -0.000 0.000 3/29040 830.0 3.366 3.366 2.801 0.000 -0.000 0.000 3/29040 840.0 3.325 3.325 2.767 0.000 -0.000 0.000 3/29040 850.0 3.286 3.286 2.734 0.000 -0.000 0.000 3/29040 860.0 3.247 3.247 2.702 0.000 -0.000 0.000 3/29040 870.0 3.209 3.209 2.670 0.000 -0.000 0.000 3/29040 880.0 3.173 3.173 2.639 0.000 -0.000 0.000 3/29040 890.0 3.137 3.137 2.609 0.000 -0.000 0.000 3/29040 900.0 3.102 3.102 2.579 0.000 -0.000 0.000 3/29040 910.0 3.067 3.067 2.551 0.000 -0.000 0.000 3/29040 920.0 3.034 3.034 2.523 0.000 -0.000 0.000 3/29040 930.0 3.001 3.001 2.495 0.000 -0.000 0.000 3/29040 940.0 2.969 2.969 2.468 0.000 -0.000 0.000 3/29040 950.0 2.937 2.937 2.442 0.000 -0.000 0.000 3/29040 960.0 2.906 2.906 2.416 0.000 -0.000 0.000 3/29040 970.0 2.876 2.876 2.391 0.000 -0.000 0.000 3/29040 980.0 2.847 2.847 2.366 0.000 -0.000 0.000 3/29040 990.0 2.818 2.818 2.342 0.000 -0.000 0.000 3/29040 1000.0 2.789 2.789 2.318 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 23:24:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|