----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:37:19]------------------------- 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: [4 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) Number of symmetry operations in supercell: 384 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.382841608213475 0.000000000000000 0.000000000000000 b -1.691420804106738 2.929626769691875 0.000000000000000 c 0.000000000000000 0.000000000000000 14.192030250000000 Atomic positions (fractional): *1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 2 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 *3 S 0.33333333333333 0.66666666666667 0.14068634336378 32.065 4 S 0.33333333333333 0.66666666666667 0.35931365663622 32.065 5 S 0.66666666666667 0.33333333333333 0.64068634336378 32.065 6 S 0.66666666666667 0.33333333333333 0.85931365663622 32.065 *7 Nb 0.00000000000000 0.00000000000000 0.25000000000000 92.906 8 Nb 0.00000000000000 0.00000000000000 0.75000000000000 92.906 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.382841608213475 0.000000000000000 0.000000000000000 b -1.691420804106738 2.929626769691875 0.000000000000000 c 0.000000000000000 0.000000000000000 14.192030250000000 Atomic positions (fractional): *1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 2 *3 S 0.33333333333333 0.66666666666667 0.14068634336378 32.065 > 3 4 S 0.33333333333333 0.66666666666667 0.35931365663622 32.065 > 4 5 S 0.66666666666667 0.33333333333333 0.64068634336378 32.065 > 5 6 S 0.66666666666667 0.33333333333333 0.85931365663622 32.065 > 6 *7 Nb 0.00000000000000 0.00000000000000 0.25000000000000 92.906 > 7 8 Nb 0.00000000000000 0.00000000000000 0.75000000000000 92.906 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.531366432853901 0.000000000000000 0.000000000000000 b -6.765683216426952 11.718507078767500 0.000000000000000 c 0.000000000000000 0.000000000000000 14.192030250000000 Atomic positions (fractional): *1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.25000000000000 0.00000000000000 0.00000000000000 22.990 > 1 3 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 1 4 Na 0.75000000000000 0.00000000000000 0.00000000000000 22.990 > 1 5 Na 0.00000000000000 0.25000000000000 0.00000000000000 22.990 > 1 6 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 > 1 7 Na 0.50000000000000 0.25000000000000 0.00000000000000 22.990 > 1 8 Na 0.75000000000000 0.25000000000000 0.00000000000000 22.990 > 1 9 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 1 10 Na 0.25000000000000 0.50000000000000 0.00000000000000 22.990 > 1 11 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 1 12 Na 0.75000000000000 0.50000000000000 0.00000000000000 22.990 > 1 13 Na 0.00000000000000 0.75000000000000 0.00000000000000 22.990 > 1 14 Na 0.25000000000000 0.75000000000000 0.00000000000000 22.990 > 1 15 Na 0.50000000000000 0.75000000000000 0.00000000000000 22.990 > 1 16 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 > 1 17 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 2 18 Na 0.25000000000000 0.00000000000000 0.50000000000000 22.990 > 2 19 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 2 20 Na 0.75000000000000 0.00000000000000 0.50000000000000 22.990 > 2 21 Na 0.00000000000000 0.25000000000000 0.50000000000000 22.990 > 2 22 Na 0.25000000000000 0.25000000000000 0.50000000000000 22.990 > 2 23 Na 0.50000000000000 0.25000000000000 0.50000000000000 22.990 > 2 24 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 > 2 25 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 2 26 Na 0.25000000000000 0.50000000000000 0.50000000000000 22.990 > 2 27 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 2 28 Na 0.75000000000000 0.50000000000000 0.50000000000000 22.990 > 2 29 Na 0.00000000000000 0.75000000000000 0.50000000000000 22.990 > 2 30 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 > 2 31 Na 0.50000000000000 0.75000000000000 0.50000000000000 22.990 > 2 32 Na 0.75000000000000 0.75000000000000 0.50000000000000 22.990 > 2 *33 S 0.08333333333333 0.16666666666667 0.14068634336378 32.065 > 3 34 S 0.33333333333333 0.16666666666667 0.14068634336378 32.065 > 3 35 S 0.58333333333333 0.16666666666667 0.14068634336378 32.065 > 3 36 S 0.83333333333333 0.16666666666667 0.14068634336378 32.065 > 3 37 S 0.08333333333333 0.41666666666667 0.14068634336378 32.065 > 3 38 S 0.33333333333333 0.41666666666667 0.14068634336378 32.065 > 3 39 S 0.58333333333333 0.41666666666667 0.14068634336378 32.065 > 3 40 S 0.83333333333333 0.41666666666667 0.14068634336378 32.065 > 3 41 S 0.08333333333333 0.66666666666667 0.14068634336378 32.065 > 3 42 S 0.33333333333333 0.66666666666667 0.14068634336378 32.065 > 3 43 S 0.58333333333333 0.66666666666667 0.14068634336378 32.065 > 3 44 S 0.83333333333333 0.66666666666667 0.14068634336378 32.065 > 3 45 S 0.08333333333333 0.91666666666667 0.14068634336378 32.065 > 3 46 S 0.33333333333333 0.91666666666667 0.14068634336378 32.065 > 3 47 S 0.58333333333333 0.91666666666667 0.14068634336378 32.065 > 3 48 S 0.83333333333333 0.91666666666667 0.14068634336378 32.065 > 3 49 S 0.08333333333333 0.16666666666667 0.35931365663622 32.065 > 4 50 S 0.33333333333333 0.16666666666667 0.35931365663622 32.065 > 4 51 S 0.58333333333333 0.16666666666667 0.35931365663622 32.065 > 4 52 S 0.83333333333333 0.16666666666667 0.35931365663622 32.065 > 4 53 S 0.08333333333333 0.41666666666667 0.35931365663622 32.065 > 4 54 S 0.33333333333333 0.41666666666667 0.35931365663622 32.065 > 4 55 S 0.58333333333333 0.41666666666667 0.35931365663622 32.065 > 4 56 S 0.83333333333333 0.41666666666667 0.35931365663622 32.065 > 4 57 S 0.08333333333333 0.66666666666667 0.35931365663622 32.065 > 4 58 S 0.33333333333333 0.66666666666667 0.35931365663622 32.065 > 4 59 S 0.58333333333333 0.66666666666667 0.35931365663622 32.065 > 4 60 S 0.83333333333333 0.66666666666667 0.35931365663622 32.065 > 4 61 S 0.08333333333333 0.91666666666667 0.35931365663622 32.065 > 4 62 S 0.33333333333333 0.91666666666667 0.35931365663622 32.065 > 4 63 S 0.58333333333333 0.91666666666667 0.35931365663622 32.065 > 4 64 S 0.83333333333333 0.91666666666667 0.35931365663622 32.065 > 4 65 S 0.16666666666667 0.08333333333333 0.64068634336378 32.065 > 5 66 S 0.41666666666667 0.08333333333333 0.64068634336378 32.065 > 5 67 S 0.66666666666667 0.08333333333333 0.64068634336378 32.065 > 5 68 S 0.91666666666667 0.08333333333333 0.64068634336378 32.065 > 5 69 S 0.16666666666667 0.33333333333333 0.64068634336378 32.065 > 5 70 S 0.41666666666667 0.33333333333333 0.64068634336378 32.065 > 5 71 S 0.66666666666667 0.33333333333333 0.64068634336378 32.065 > 5 72 S 0.91666666666667 0.33333333333333 0.64068634336378 32.065 > 5 73 S 0.16666666666667 0.58333333333333 0.64068634336378 32.065 > 5 74 S 0.41666666666667 0.58333333333333 0.64068634336378 32.065 > 5 75 S 0.66666666666667 0.58333333333333 0.64068634336378 32.065 > 5 76 S 0.91666666666667 0.58333333333333 0.64068634336378 32.065 > 5 77 S 0.16666666666667 0.83333333333333 0.64068634336378 32.065 > 5 78 S 0.41666666666667 0.83333333333333 0.64068634336378 32.065 > 5 79 S 0.66666666666667 0.83333333333333 0.64068634336378 32.065 > 5 80 S 0.91666666666667 0.83333333333333 0.64068634336378 32.065 > 5 81 S 0.16666666666667 0.08333333333333 0.85931365663622 32.065 > 6 82 S 0.41666666666667 0.08333333333333 0.85931365663622 32.065 > 6 83 S 0.66666666666667 0.08333333333333 0.85931365663622 32.065 > 6 84 S 0.91666666666667 0.08333333333333 0.85931365663622 32.065 > 6 85 S 0.16666666666667 0.33333333333333 0.85931365663622 32.065 > 6 86 S 0.41666666666667 0.33333333333333 0.85931365663622 32.065 > 6 87 S 0.66666666666667 0.33333333333333 0.85931365663622 32.065 > 6 88 S 0.91666666666667 0.33333333333333 0.85931365663622 32.065 > 6 89 S 0.16666666666667 0.58333333333333 0.85931365663622 32.065 > 6 90 S 0.41666666666667 0.58333333333333 0.85931365663622 32.065 > 6 91 S 0.66666666666667 0.58333333333333 0.85931365663622 32.065 > 6 92 S 0.91666666666667 0.58333333333333 0.85931365663622 32.065 > 6 93 S 0.16666666666667 0.83333333333333 0.85931365663622 32.065 > 6 94 S 0.41666666666667 0.83333333333333 0.85931365663622 32.065 > 6 95 S 0.66666666666667 0.83333333333333 0.85931365663622 32.065 > 6 96 S 0.91666666666667 0.83333333333333 0.85931365663622 32.065 > 6 *97 Nb 0.00000000000000 0.00000000000000 0.25000000000000 92.906 > 7 98 Nb 0.25000000000000 0.00000000000000 0.25000000000000 92.906 > 7 99 Nb 0.50000000000000 0.00000000000000 0.25000000000000 92.906 > 7 100 Nb 0.75000000000000 0.00000000000000 0.25000000000000 92.906 > 7 101 Nb 0.00000000000000 0.25000000000000 0.25000000000000 92.906 > 7 102 Nb 0.25000000000000 0.25000000000000 0.25000000000000 92.906 > 7 103 Nb 0.50000000000000 0.25000000000000 0.25000000000000 92.906 > 7 104 Nb 0.75000000000000 0.25000000000000 0.25000000000000 92.906 > 7 105 Nb 0.00000000000000 0.50000000000000 0.25000000000000 92.906 > 7 106 Nb 0.25000000000000 0.50000000000000 0.25000000000000 92.906 > 7 107 Nb 0.50000000000000 0.50000000000000 0.25000000000000 92.906 > 7 108 Nb 0.75000000000000 0.50000000000000 0.25000000000000 92.906 > 7 109 Nb 0.00000000000000 0.75000000000000 0.25000000000000 92.906 > 7 110 Nb 0.25000000000000 0.75000000000000 0.25000000000000 92.906 > 7 111 Nb 0.50000000000000 0.75000000000000 0.25000000000000 92.906 > 7 112 Nb 0.75000000000000 0.75000000000000 0.25000000000000 92.906 > 7 113 Nb 0.00000000000000 0.00000000000000 0.75000000000000 92.906 > 8 114 Nb 0.25000000000000 0.00000000000000 0.75000000000000 92.906 > 8 115 Nb 0.50000000000000 0.00000000000000 0.75000000000000 92.906 > 8 116 Nb 0.75000000000000 0.00000000000000 0.75000000000000 92.906 > 8 117 Nb 0.00000000000000 0.25000000000000 0.75000000000000 92.906 > 8 118 Nb 0.25000000000000 0.25000000000000 0.75000000000000 92.906 > 8 119 Nb 0.50000000000000 0.25000000000000 0.75000000000000 92.906 > 8 120 Nb 0.75000000000000 0.25000000000000 0.75000000000000 92.906 > 8 121 Nb 0.00000000000000 0.50000000000000 0.75000000000000 92.906 > 8 122 Nb 0.25000000000000 0.50000000000000 0.75000000000000 92.906 > 8 123 Nb 0.50000000000000 0.50000000000000 0.75000000000000 92.906 > 8 124 Nb 0.75000000000000 0.50000000000000 0.75000000000000 92.906 > 8 125 Nb 0.00000000000000 0.75000000000000 0.75000000000000 92.906 > 8 126 Nb 0.25000000000000 0.75000000000000 0.75000000000000 92.906 > 8 127 Nb 0.50000000000000 0.75000000000000 0.75000000000000 92.906 > 8 128 Nb 0.75000000000000 0.75000000000000 0.75000000000000 92.906 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.3429376 -0.0000000 0.0000000 0.0000000 13.3429376 0.0000000 0.0000000 0.0000000 5.7725129 -------------------------- Born effective charges -------------------------- 1 Na 0.9010373 0.0000000 0.0000000 0.0000000 0.9010373 0.0000000 0.0000000 0.0000000 1.8884796 2 Na 0.9010373 0.0000000 0.0000000 0.0000000 0.9010373 0.0000000 0.0000000 0.0000000 1.8884796 3 S -0.2021270 0.0000000 0.0000000 0.0000000 -0.2021270 0.0000000 0.0000000 0.0000000 -0.8785221 4 S -0.2021270 0.0000000 0.0000000 0.0000000 -0.2021270 0.0000000 0.0000000 0.0000000 -0.8785221 5 S -0.2021270 0.0000000 0.0000000 0.0000000 -0.2021270 0.0000000 0.0000000 0.0000000 -0.8785221 6 S -0.2021270 0.0000000 0.0000000 0.0000000 -0.2021270 0.0000000 0.0000000 0.0000000 -0.8785221 7 Nb -0.4967833 -0.0000000 0.0000000 -0.0000000 -0.4967833 0.0000000 0.0000000 0.0000000 -0.1314353 8 Nb -0.4967833 -0.0000000 0.0000000 -0.0000000 -0.4967833 0.0000000 0.0000000 0.0000000 -0.1314353 ---------------------------------------------------------------------------- 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: 384/384 Permutation basis: 5136/5136 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 259 Number of blocks in projector: 200 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 76 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 60 Use standard eigh solver. Tree of FC basis block matrices: - (259, 253), data: False |-- (60, 57), data: True |-- (76, 76), data: True |-- (123, 120), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.009 Solver_block: 80 / 80 - Time: 0.178 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.189 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 384/384 Permutation basis: 5136/5136 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 259 Number of blocks in projector: 200 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 76 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 60 Use standard eigh solver. Tree of FC basis block matrices: - (259, 253), data: False |-- (60, 57), data: True |-- (76, 76), data: True |-- (123, 120), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:37:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:37:24]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [4 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.382841608213475 0.000000000000000 0.000000000000000 b -1.691420804106738 2.929626769691875 0.000000000000000 c 0.000000000000000 0.000000000000000 14.192030250000000 Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 2 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 3 S 0.33333333333333 0.66666666666667 0.14068634336378 32.065 4 S 0.33333333333333 0.66666666666667 0.35931365663622 32.065 5 S 0.66666666666667 0.33333333333333 0.64068634336378 32.065 6 S 0.66666666666667 0.33333333333333 0.85931365663622 32.065 7 Nb 0.00000000000000 0.00000000000000 0.25000000000000 92.906 8 Nb 0.00000000000000 0.00000000000000 0.75000000000000 92.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.531366432853901 0.000000000000000 0.000000000000000 b -6.765683216426952 11.718507078767500 0.000000000000000 c 0.000000000000000 0.000000000000000 14.192030250000000 Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.25000000000000 0.00000000000000 0.00000000000000 22.990 > 1 3 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 1 4 Na 0.75000000000000 0.00000000000000 0.00000000000000 22.990 > 1 5 Na 0.00000000000000 0.25000000000000 0.00000000000000 22.990 > 1 6 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 > 1 7 Na 0.50000000000000 0.25000000000000 0.00000000000000 22.990 > 1 8 Na 0.75000000000000 0.25000000000000 0.00000000000000 22.990 > 1 9 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 1 10 Na 0.25000000000000 0.50000000000000 0.00000000000000 22.990 > 1 11 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 1 12 Na 0.75000000000000 0.50000000000000 0.00000000000000 22.990 > 1 13 Na 0.00000000000000 0.75000000000000 0.00000000000000 22.990 > 1 14 Na 0.25000000000000 0.75000000000000 0.00000000000000 22.990 > 1 15 Na 0.50000000000000 0.75000000000000 0.00000000000000 22.990 > 1 16 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 > 1 17 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 17 18 Na 0.25000000000000 0.00000000000000 0.50000000000000 22.990 > 17 19 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 17 20 Na 0.75000000000000 0.00000000000000 0.50000000000000 22.990 > 17 21 Na 0.00000000000000 0.25000000000000 0.50000000000000 22.990 > 17 22 Na 0.25000000000000 0.25000000000000 0.50000000000000 22.990 > 17 23 Na 0.50000000000000 0.25000000000000 0.50000000000000 22.990 > 17 24 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 > 17 25 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 17 26 Na 0.25000000000000 0.50000000000000 0.50000000000000 22.990 > 17 27 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 17 28 Na 0.75000000000000 0.50000000000000 0.50000000000000 22.990 > 17 29 Na 0.00000000000000 0.75000000000000 0.50000000000000 22.990 > 17 30 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 > 17 31 Na 0.50000000000000 0.75000000000000 0.50000000000000 22.990 > 17 32 Na 0.75000000000000 0.75000000000000 0.50000000000000 22.990 > 17 33 S 0.08333333333333 0.16666666666667 0.14068634336378 32.065 > 33 34 S 0.33333333333333 0.16666666666667 0.14068634336378 32.065 > 33 35 S 0.58333333333333 0.16666666666667 0.14068634336378 32.065 > 33 36 S 0.83333333333333 0.16666666666667 0.14068634336378 32.065 > 33 37 S 0.08333333333333 0.41666666666667 0.14068634336378 32.065 > 33 38 S 0.33333333333333 0.41666666666667 0.14068634336378 32.065 > 33 39 S 0.58333333333333 0.41666666666667 0.14068634336378 32.065 > 33 40 S 0.83333333333333 0.41666666666667 0.14068634336378 32.065 > 33 41 S 0.08333333333333 0.66666666666667 0.14068634336378 32.065 > 33 42 S 0.33333333333333 0.66666666666667 0.14068634336378 32.065 > 33 43 S 0.58333333333333 0.66666666666667 0.14068634336378 32.065 > 33 44 S 0.83333333333333 0.66666666666667 0.14068634336378 32.065 > 33 45 S 0.08333333333333 0.91666666666667 0.14068634336378 32.065 > 33 46 S 0.33333333333333 0.91666666666667 0.14068634336378 32.065 > 33 47 S 0.58333333333333 0.91666666666667 0.14068634336378 32.065 > 33 48 S 0.83333333333333 0.91666666666667 0.14068634336378 32.065 > 33 49 S 0.08333333333333 0.16666666666667 0.35931365663622 32.065 > 49 50 S 0.33333333333333 0.16666666666667 0.35931365663622 32.065 > 49 51 S 0.58333333333333 0.16666666666667 0.35931365663622 32.065 > 49 52 S 0.83333333333333 0.16666666666667 0.35931365663622 32.065 > 49 53 S 0.08333333333333 0.41666666666667 0.35931365663622 32.065 > 49 54 S 0.33333333333333 0.41666666666667 0.35931365663622 32.065 > 49 55 S 0.58333333333333 0.41666666666667 0.35931365663622 32.065 > 49 56 S 0.83333333333333 0.41666666666667 0.35931365663622 32.065 > 49 57 S 0.08333333333333 0.66666666666667 0.35931365663622 32.065 > 49 58 S 0.33333333333333 0.66666666666667 0.35931365663622 32.065 > 49 59 S 0.58333333333333 0.66666666666667 0.35931365663622 32.065 > 49 60 S 0.83333333333333 0.66666666666667 0.35931365663622 32.065 > 49 61 S 0.08333333333333 0.91666666666667 0.35931365663622 32.065 > 49 62 S 0.33333333333333 0.91666666666667 0.35931365663622 32.065 > 49 63 S 0.58333333333333 0.91666666666667 0.35931365663622 32.065 > 49 64 S 0.83333333333333 0.91666666666667 0.35931365663622 32.065 > 49 65 S 0.16666666666667 0.08333333333333 0.64068634336378 32.065 > 65 66 S 0.41666666666667 0.08333333333333 0.64068634336378 32.065 > 65 67 S 0.66666666666667 0.08333333333333 0.64068634336378 32.065 > 65 68 S 0.91666666666667 0.08333333333333 0.64068634336378 32.065 > 65 69 S 0.16666666666667 0.33333333333333 0.64068634336378 32.065 > 65 70 S 0.41666666666667 0.33333333333333 0.64068634336378 32.065 > 65 71 S 0.66666666666667 0.33333333333333 0.64068634336378 32.065 > 65 72 S 0.91666666666667 0.33333333333333 0.64068634336378 32.065 > 65 73 S 0.16666666666667 0.58333333333333 0.64068634336378 32.065 > 65 74 S 0.41666666666667 0.58333333333333 0.64068634336378 32.065 > 65 75 S 0.66666666666667 0.58333333333333 0.64068634336378 32.065 > 65 76 S 0.91666666666667 0.58333333333333 0.64068634336378 32.065 > 65 77 S 0.16666666666667 0.83333333333333 0.64068634336378 32.065 > 65 78 S 0.41666666666667 0.83333333333333 0.64068634336378 32.065 > 65 79 S 0.66666666666667 0.83333333333333 0.64068634336378 32.065 > 65 80 S 0.91666666666667 0.83333333333333 0.64068634336378 32.065 > 65 81 S 0.16666666666667 0.08333333333333 0.85931365663622 32.065 > 81 82 S 0.41666666666667 0.08333333333333 0.85931365663622 32.065 > 81 83 S 0.66666666666667 0.08333333333333 0.85931365663622 32.065 > 81 84 S 0.91666666666667 0.08333333333333 0.85931365663622 32.065 > 81 85 S 0.16666666666667 0.33333333333333 0.85931365663622 32.065 > 81 86 S 0.41666666666667 0.33333333333333 0.85931365663622 32.065 > 81 87 S 0.66666666666667 0.33333333333333 0.85931365663622 32.065 > 81 88 S 0.91666666666667 0.33333333333333 0.85931365663622 32.065 > 81 89 S 0.16666666666667 0.58333333333333 0.85931365663622 32.065 > 81 90 S 0.41666666666667 0.58333333333333 0.85931365663622 32.065 > 81 91 S 0.66666666666667 0.58333333333333 0.85931365663622 32.065 > 81 92 S 0.91666666666667 0.58333333333333 0.85931365663622 32.065 > 81 93 S 0.16666666666667 0.83333333333333 0.85931365663622 32.065 > 81 94 S 0.41666666666667 0.83333333333333 0.85931365663622 32.065 > 81 95 S 0.66666666666667 0.83333333333333 0.85931365663622 32.065 > 81 96 S 0.91666666666667 0.83333333333333 0.85931365663622 32.065 > 81 97 Nb 0.00000000000000 0.00000000000000 0.25000000000000 92.906 > 97 98 Nb 0.25000000000000 0.00000000000000 0.25000000000000 92.906 > 97 99 Nb 0.50000000000000 0.00000000000000 0.25000000000000 92.906 > 97 100 Nb 0.75000000000000 0.00000000000000 0.25000000000000 92.906 > 97 101 Nb 0.00000000000000 0.25000000000000 0.25000000000000 92.906 > 97 102 Nb 0.25000000000000 0.25000000000000 0.25000000000000 92.906 > 97 103 Nb 0.50000000000000 0.25000000000000 0.25000000000000 92.906 > 97 104 Nb 0.75000000000000 0.25000000000000 0.25000000000000 92.906 > 97 105 Nb 0.00000000000000 0.50000000000000 0.25000000000000 92.906 > 97 106 Nb 0.25000000000000 0.50000000000000 0.25000000000000 92.906 > 97 107 Nb 0.50000000000000 0.50000000000000 0.25000000000000 92.906 > 97 108 Nb 0.75000000000000 0.50000000000000 0.25000000000000 92.906 > 97 109 Nb 0.00000000000000 0.75000000000000 0.25000000000000 92.906 > 97 110 Nb 0.25000000000000 0.75000000000000 0.25000000000000 92.906 > 97 111 Nb 0.50000000000000 0.75000000000000 0.25000000000000 92.906 > 97 112 Nb 0.75000000000000 0.75000000000000 0.25000000000000 92.906 > 97 113 Nb 0.00000000000000 0.00000000000000 0.75000000000000 92.906 > 113 114 Nb 0.25000000000000 0.00000000000000 0.75000000000000 92.906 > 113 115 Nb 0.50000000000000 0.00000000000000 0.75000000000000 92.906 > 113 116 Nb 0.75000000000000 0.00000000000000 0.75000000000000 92.906 > 113 117 Nb 0.00000000000000 0.25000000000000 0.75000000000000 92.906 > 113 118 Nb 0.25000000000000 0.25000000000000 0.75000000000000 92.906 > 113 119 Nb 0.50000000000000 0.25000000000000 0.75000000000000 92.906 > 113 120 Nb 0.75000000000000 0.25000000000000 0.75000000000000 92.906 > 113 121 Nb 0.00000000000000 0.50000000000000 0.75000000000000 92.906 > 113 122 Nb 0.25000000000000 0.50000000000000 0.75000000000000 92.906 > 113 123 Nb 0.50000000000000 0.50000000000000 0.75000000000000 92.906 > 113 124 Nb 0.75000000000000 0.50000000000000 0.75000000000000 92.906 > 113 125 Nb 0.00000000000000 0.75000000000000 0.75000000000000 92.906 > 113 126 Nb 0.25000000000000 0.75000000000000 0.75000000000000 92.906 > 113 127 Nb 0.50000000000000 0.75000000000000 0.75000000000000 92.906 > 113 128 Nb 0.75000000000000 0.75000000000000 0.75000000000000 92.906 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 13.3429376 -0.0000000 0.0000000 0.0000000 13.3429376 0.0000000 0.0000000 0.0000000 5.7725129 -------------------------- Born effective charges -------------------------- 1 Na 0.9010373 0.0000000 0.0000000 0.0000000 0.9010373 0.0000000 0.0000000 0.0000000 1.8884796 2 Na 0.9010373 0.0000000 0.0000000 0.0000000 0.9010373 0.0000000 0.0000000 0.0000000 1.8884796 3 S -0.2021270 0.0000000 0.0000000 0.0000000 -0.2021270 0.0000000 0.0000000 0.0000000 -0.8785221 4 S -0.2021270 0.0000000 0.0000000 0.0000000 -0.2021270 0.0000000 0.0000000 0.0000000 -0.8785221 5 S -0.2021270 0.0000000 0.0000000 0.0000000 -0.2021270 0.0000000 0.0000000 0.0000000 -0.8785221 6 S -0.2021270 0.0000000 0.0000000 0.0000000 -0.2021270 0.0000000 0.0000000 0.0000000 -0.8785221 7 Nb -0.4967833 -0.0000000 0.0000000 -0.0000000 -0.4967833 0.0000000 0.0000000 0.0000000 -0.1314353 8 Nb -0.4967833 -0.0000000 0.0000000 -0.0000000 -0.4967833 0.0000000 0.0000000 0.0000000 -0.1314353 ---------------------------------------------------------------------------- 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[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000001 (yyy) -0.00000001 (yyy) -0.00000001 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:37:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:37:31]------------------------- 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): [4 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.382841608213475 0.000000000000000 0.000000000000000 b -1.691420804106738 2.929626769691875 0.000000000000000 c 0.000000000000000 0.000000000000000 14.192030250000000 Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 2 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 3 S 0.33333333333333 0.66666666666667 0.14068634336378 32.065 4 S 0.33333333333333 0.66666666666667 0.35931365663622 32.065 5 S 0.66666666666667 0.33333333333333 0.64068634336378 32.065 6 S 0.66666666666667 0.33333333333333 0.85931365663622 32.065 7 Nb 0.00000000000000 0.00000000000000 0.25000000000000 92.906 8 Nb 0.00000000000000 0.00000000000000 0.75000000000000 92.906 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.531366432853901 0.000000000000000 0.000000000000000 b -6.765683216426952 11.718507078767500 0.000000000000000 c 0.000000000000000 0.000000000000000 14.192030250000000 Atomic positions (fractional): 1 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 1 2 Na 0.25000000000000 0.00000000000000 0.00000000000000 22.990 > 1 3 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 1 4 Na 0.75000000000000 0.00000000000000 0.00000000000000 22.990 > 1 5 Na 0.00000000000000 0.25000000000000 0.00000000000000 22.990 > 1 6 Na 0.25000000000000 0.25000000000000 0.00000000000000 22.990 > 1 7 Na 0.50000000000000 0.25000000000000 0.00000000000000 22.990 > 1 8 Na 0.75000000000000 0.25000000000000 0.00000000000000 22.990 > 1 9 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 1 10 Na 0.25000000000000 0.50000000000000 0.00000000000000 22.990 > 1 11 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 1 12 Na 0.75000000000000 0.50000000000000 0.00000000000000 22.990 > 1 13 Na 0.00000000000000 0.75000000000000 0.00000000000000 22.990 > 1 14 Na 0.25000000000000 0.75000000000000 0.00000000000000 22.990 > 1 15 Na 0.50000000000000 0.75000000000000 0.00000000000000 22.990 > 1 16 Na 0.75000000000000 0.75000000000000 0.00000000000000 22.990 > 1 17 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 17 18 Na 0.25000000000000 0.00000000000000 0.50000000000000 22.990 > 17 19 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 17 20 Na 0.75000000000000 0.00000000000000 0.50000000000000 22.990 > 17 21 Na 0.00000000000000 0.25000000000000 0.50000000000000 22.990 > 17 22 Na 0.25000000000000 0.25000000000000 0.50000000000000 22.990 > 17 23 Na 0.50000000000000 0.25000000000000 0.50000000000000 22.990 > 17 24 Na 0.75000000000000 0.25000000000000 0.50000000000000 22.990 > 17 25 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 17 26 Na 0.25000000000000 0.50000000000000 0.50000000000000 22.990 > 17 27 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 17 28 Na 0.75000000000000 0.50000000000000 0.50000000000000 22.990 > 17 29 Na 0.00000000000000 0.75000000000000 0.50000000000000 22.990 > 17 30 Na 0.25000000000000 0.75000000000000 0.50000000000000 22.990 > 17 31 Na 0.50000000000000 0.75000000000000 0.50000000000000 22.990 > 17 32 Na 0.75000000000000 0.75000000000000 0.50000000000000 22.990 > 17 33 S 0.08333333333333 0.16666666666667 0.14068634336378 32.065 > 33 34 S 0.33333333333333 0.16666666666667 0.14068634336378 32.065 > 33 35 S 0.58333333333333 0.16666666666667 0.14068634336378 32.065 > 33 36 S 0.83333333333333 0.16666666666667 0.14068634336378 32.065 > 33 37 S 0.08333333333333 0.41666666666667 0.14068634336378 32.065 > 33 38 S 0.33333333333333 0.41666666666667 0.14068634336378 32.065 > 33 39 S 0.58333333333333 0.41666666666667 0.14068634336378 32.065 > 33 40 S 0.83333333333333 0.41666666666667 0.14068634336378 32.065 > 33 41 S 0.08333333333333 0.66666666666667 0.14068634336378 32.065 > 33 42 S 0.33333333333333 0.66666666666667 0.14068634336378 32.065 > 33 43 S 0.58333333333333 0.66666666666667 0.14068634336378 32.065 > 33 44 S 0.83333333333333 0.66666666666667 0.14068634336378 32.065 > 33 45 S 0.08333333333333 0.91666666666667 0.14068634336378 32.065 > 33 46 S 0.33333333333333 0.91666666666667 0.14068634336378 32.065 > 33 47 S 0.58333333333333 0.91666666666667 0.14068634336378 32.065 > 33 48 S 0.83333333333333 0.91666666666667 0.14068634336378 32.065 > 33 49 S 0.08333333333333 0.16666666666667 0.35931365663622 32.065 > 49 50 S 0.33333333333333 0.16666666666667 0.35931365663622 32.065 > 49 51 S 0.58333333333333 0.16666666666667 0.35931365663622 32.065 > 49 52 S 0.83333333333333 0.16666666666667 0.35931365663622 32.065 > 49 53 S 0.08333333333333 0.41666666666667 0.35931365663622 32.065 > 49 54 S 0.33333333333333 0.41666666666667 0.35931365663622 32.065 > 49 55 S 0.58333333333333 0.41666666666667 0.35931365663622 32.065 > 49 56 S 0.83333333333333 0.41666666666667 0.35931365663622 32.065 > 49 57 S 0.08333333333333 0.66666666666667 0.35931365663622 32.065 > 49 58 S 0.33333333333333 0.66666666666667 0.35931365663622 32.065 > 49 59 S 0.58333333333333 0.66666666666667 0.35931365663622 32.065 > 49 60 S 0.83333333333333 0.66666666666667 0.35931365663622 32.065 > 49 61 S 0.08333333333333 0.91666666666667 0.35931365663622 32.065 > 49 62 S 0.33333333333333 0.91666666666667 0.35931365663622 32.065 > 49 63 S 0.58333333333333 0.91666666666667 0.35931365663622 32.065 > 49 64 S 0.83333333333333 0.91666666666667 0.35931365663622 32.065 > 49 65 S 0.16666666666667 0.08333333333333 0.64068634336378 32.065 > 65 66 S 0.41666666666667 0.08333333333333 0.64068634336378 32.065 > 65 67 S 0.66666666666667 0.08333333333333 0.64068634336378 32.065 > 65 68 S 0.91666666666667 0.08333333333333 0.64068634336378 32.065 > 65 69 S 0.16666666666667 0.33333333333333 0.64068634336378 32.065 > 65 70 S 0.41666666666667 0.33333333333333 0.64068634336378 32.065 > 65 71 S 0.66666666666667 0.33333333333333 0.64068634336378 32.065 > 65 72 S 0.91666666666667 0.33333333333333 0.64068634336378 32.065 > 65 73 S 0.16666666666667 0.58333333333333 0.64068634336378 32.065 > 65 74 S 0.41666666666667 0.58333333333333 0.64068634336378 32.065 > 65 75 S 0.66666666666667 0.58333333333333 0.64068634336378 32.065 > 65 76 S 0.91666666666667 0.58333333333333 0.64068634336378 32.065 > 65 77 S 0.16666666666667 0.83333333333333 0.64068634336378 32.065 > 65 78 S 0.41666666666667 0.83333333333333 0.64068634336378 32.065 > 65 79 S 0.66666666666667 0.83333333333333 0.64068634336378 32.065 > 65 80 S 0.91666666666667 0.83333333333333 0.64068634336378 32.065 > 65 81 S 0.16666666666667 0.08333333333333 0.85931365663622 32.065 > 81 82 S 0.41666666666667 0.08333333333333 0.85931365663622 32.065 > 81 83 S 0.66666666666667 0.08333333333333 0.85931365663622 32.065 > 81 84 S 0.91666666666667 0.08333333333333 0.85931365663622 32.065 > 81 85 S 0.16666666666667 0.33333333333333 0.85931365663622 32.065 > 81 86 S 0.41666666666667 0.33333333333333 0.85931365663622 32.065 > 81 87 S 0.66666666666667 0.33333333333333 0.85931365663622 32.065 > 81 88 S 0.91666666666667 0.33333333333333 0.85931365663622 32.065 > 81 89 S 0.16666666666667 0.58333333333333 0.85931365663622 32.065 > 81 90 S 0.41666666666667 0.58333333333333 0.85931365663622 32.065 > 81 91 S 0.66666666666667 0.58333333333333 0.85931365663622 32.065 > 81 92 S 0.91666666666667 0.58333333333333 0.85931365663622 32.065 > 81 93 S 0.16666666666667 0.83333333333333 0.85931365663622 32.065 > 81 94 S 0.41666666666667 0.83333333333333 0.85931365663622 32.065 > 81 95 S 0.66666666666667 0.83333333333333 0.85931365663622 32.065 > 81 96 S 0.91666666666667 0.83333333333333 0.85931365663622 32.065 > 81 97 Nb 0.00000000000000 0.00000000000000 0.25000000000000 92.906 > 97 98 Nb 0.25000000000000 0.00000000000000 0.25000000000000 92.906 > 97 99 Nb 0.50000000000000 0.00000000000000 0.25000000000000 92.906 > 97 100 Nb 0.75000000000000 0.00000000000000 0.25000000000000 92.906 > 97 101 Nb 0.00000000000000 0.25000000000000 0.25000000000000 92.906 > 97 102 Nb 0.25000000000000 0.25000000000000 0.25000000000000 92.906 > 97 103 Nb 0.50000000000000 0.25000000000000 0.25000000000000 92.906 > 97 104 Nb 0.75000000000000 0.25000000000000 0.25000000000000 92.906 > 97 105 Nb 0.00000000000000 0.50000000000000 0.25000000000000 92.906 > 97 106 Nb 0.25000000000000 0.50000000000000 0.25000000000000 92.906 > 97 107 Nb 0.50000000000000 0.50000000000000 0.25000000000000 92.906 > 97 108 Nb 0.75000000000000 0.50000000000000 0.25000000000000 92.906 > 97 109 Nb 0.00000000000000 0.75000000000000 0.25000000000000 92.906 > 97 110 Nb 0.25000000000000 0.75000000000000 0.25000000000000 92.906 > 97 111 Nb 0.50000000000000 0.75000000000000 0.25000000000000 92.906 > 97 112 Nb 0.75000000000000 0.75000000000000 0.25000000000000 92.906 > 97 113 Nb 0.00000000000000 0.00000000000000 0.75000000000000 92.906 > 113 114 Nb 0.25000000000000 0.00000000000000 0.75000000000000 92.906 > 113 115 Nb 0.50000000000000 0.00000000000000 0.75000000000000 92.906 > 113 116 Nb 0.75000000000000 0.00000000000000 0.75000000000000 92.906 > 113 117 Nb 0.00000000000000 0.25000000000000 0.75000000000000 92.906 > 113 118 Nb 0.25000000000000 0.25000000000000 0.75000000000000 92.906 > 113 119 Nb 0.50000000000000 0.25000000000000 0.75000000000000 92.906 > 113 120 Nb 0.75000000000000 0.25000000000000 0.75000000000000 92.906 > 113 121 Nb 0.00000000000000 0.50000000000000 0.75000000000000 92.906 > 113 122 Nb 0.25000000000000 0.50000000000000 0.75000000000000 92.906 > 113 123 Nb 0.50000000000000 0.50000000000000 0.75000000000000 92.906 > 113 124 Nb 0.75000000000000 0.50000000000000 0.75000000000000 92.906 > 113 125 Nb 0.00000000000000 0.75000000000000 0.75000000000000 92.906 > 113 126 Nb 0.25000000000000 0.75000000000000 0.75000000000000 92.906 > 113 127 Nb 0.50000000000000 0.75000000000000 0.75000000000000 92.906 > 113 128 Nb 0.75000000000000 0.75000000000000 0.75000000000000 92.906 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 13.3429376 -0.0000000 0.0000000 0.0000000 13.3429376 0.0000000 0.0000000 0.0000000 5.7725129 -------------------------- Born effective charges -------------------------- 1 Na 0.9010373 0.0000000 0.0000000 0.0000000 0.9010373 0.0000000 0.0000000 0.0000000 1.8884796 2 Na 0.9010373 0.0000000 0.0000000 0.0000000 0.9010373 0.0000000 0.0000000 0.0000000 1.8884796 3 S -0.2021270 0.0000000 0.0000000 0.0000000 -0.2021270 0.0000000 0.0000000 0.0000000 -0.8785221 4 S -0.2021270 0.0000000 0.0000000 0.0000000 -0.2021270 0.0000000 0.0000000 0.0000000 -0.8785221 5 S -0.2021270 0.0000000 0.0000000 0.0000000 -0.2021270 0.0000000 0.0000000 0.0000000 -0.8785221 6 S -0.2021270 0.0000000 0.0000000 0.0000000 -0.2021270 0.0000000 0.0000000 0.0000000 -0.8785221 7 Nb -0.4967833 -0.0000000 0.0000000 -0.0000000 -0.4967833 0.0000000 0.0000000 0.0000000 -0.1314353 8 Nb -0.4967833 -0.0000000 0.0000000 -0.0000000 -0.4967833 0.0000000 0.0000000 0.0000000 -0.1314353 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (yyy) -0.00000001 (yyy) -0.00000001 (yyy) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 17 17 4 ] 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: 0.80, Number of G-points: 305, Lambda: 0.27 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/99) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.590 ( 0.000 0.000 0.000) 0.000 1.590 ( 0.000 0.000 0.000) 0.000 2.886 ( 0.000 0.000 0.000) 0.000 3.871 ( 0.000 0.000 0.000) 0.000 3.871 ( 0.000 0.000 0.000) 0.000 4.326 ( 0.000 0.000 0.000) 0.000 4.326 ( 0.000 0.000 0.000) 0.000 6.901 ( 0.000 0.000 0.000) 0.000 6.966 ( 0.000 0.000 0.000) 0.000 8.046 ( 0.000 0.000 0.000) 0.000 8.046 ( 0.000 0.000 0.000) 0.000 8.180 ( 0.000 0.000 0.000) 0.000 8.180 ( 0.000 0.000 0.000) 0.000 10.584 ( 0.000 0.000 0.000) 0.000 10.584 ( 0.000 0.000 0.000) 0.000 10.589 ( 0.000 0.000 0.000) 0.000 10.589 ( 0.000 0.000 0.000) 0.000 11.174 ( 0.000 0.000 0.000) 0.000 11.531 ( 0.000 0.000 0.000) 0.000 12.468 ( 0.000 0.000 0.000) 0.000 12.551 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/99) ======================= q-point: ( 0.06 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.620 ( 27.844 16.076 0.000) 32.151 0.746 ( 31.691 18.297 0.000) 36.593 1.256 ( 53.411 30.837 0.000) 61.674 1.777 ( 15.094 8.714 0.000) 17.429 1.978 ( 29.162 16.836 0.000) 33.673 2.748 ( -9.822 -5.671 0.000) 11.342 3.891 ( 1.677 0.968 0.000) 1.937 4.086 ( 16.740 9.665 0.000) 19.329 4.352 ( 2.303 1.330 0.000) 2.659 4.611 ( 6.044 3.490 0.000) 6.979 6.755 ( -15.077 -8.705 0.000) 17.409 6.761 ( -10.602 -6.121 0.000) 12.242 8.070 ( 2.011 1.161 0.000) 2.322 8.203 ( 1.916 1.106 0.000) 2.213 8.203 ( 12.007 6.932 0.000) 13.865 8.269 ( 7.397 4.271 0.000) 8.542 10.485 ( -7.813 -4.511 0.000) 9.021 10.503 ( -7.264 -4.194 0.000) 8.388 10.572 ( -1.141 -0.659 0.000) 1.318 10.576 ( -1.072 -0.619 0.000) 1.238 11.228 ( 3.862 2.230 0.000) 4.459 11.479 ( -3.076 -1.776 0.000) 3.551 12.382 ( -7.332 -4.233 0.000) 8.467 12.454 ( -8.010 -4.625 0.000) 9.250 ======================= Grid point 2 (3/99) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.303 ( 31.103 17.958 0.000) 35.915 1.458 ( 29.555 17.063 0.000) 34.127 2.225 ( 22.178 12.805 0.000) 25.609 2.456 ( 49.426 28.536 0.000) 57.072 2.547 ( -5.312 -3.067 0.000) 6.134 2.755 ( 35.618 20.564 0.000) 41.128 3.947 ( 3.097 1.788 0.000) 3.576 4.430 ( 4.358 2.516 0.000) 5.032 4.556 ( 22.258 12.850 0.000) 25.701 4.801 ( 9.895 5.713 0.000) 11.426 6.438 ( -9.634 -5.562 0.000) 11.124 6.480 ( -12.535 -7.237 0.000) 14.475 8.136 ( 3.539 2.043 0.000) 4.087 8.267 ( 3.520 2.032 0.000) 4.065 8.486 ( 11.766 6.793 0.000) 13.586 8.553 ( 16.154 9.327 0.000) 18.653 10.257 ( -11.426 -6.597 0.000) 13.194 10.287 ( -10.309 -5.952 0.000) 11.904 10.530 ( -2.397 -1.384 0.000) 2.768 10.541 ( -1.939 -1.119 0.000) 2.239 11.319 ( 3.503 2.023 0.000) 4.045 11.432 ( -0.982 -0.567 0.000) 1.134 12.136 ( -13.689 -7.903 0.000) 15.807 12.199 ( -13.620 -7.864 0.000) 15.728 ======================= Grid point 3 (4/99) ======================= q-point: ( 0.18 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.050 ( 32.849 18.965 0.000) 37.931 2.105 ( 25.951 14.983 0.000) 29.966 2.572 ( 8.233 4.753 0.000) 9.507 2.759 ( 23.168 13.376 0.000) 26.752 3.451 ( 34.024 19.644 0.000) 39.287 3.643 ( 42.248 24.392 0.000) 48.784 4.031 ( 4.051 2.339 0.000) 4.678 4.551 ( 5.963 3.443 0.000) 6.885 5.047 ( 10.911 6.299 0.000) 12.599 5.073 ( 21.746 12.555 0.000) 25.110 6.209 ( -10.513 -6.070 0.000) 12.140 6.348 ( 1.335 0.771 0.000) 1.541 8.228 ( 4.322 2.495 0.000) 4.990 8.361 ( 4.544 2.623 0.000) 5.247 8.781 ( 13.353 7.709 0.000) 15.419 8.934 ( 16.131 9.313 0.000) 18.627 9.985 ( -11.387 -6.574 0.000) 13.148 10.055 ( -9.407 -5.431 0.000) 10.862 10.463 ( -3.381 -1.952 0.000) 3.904 10.487 ( -2.736 -1.579 0.000) 3.159 11.376 ( 1.079 0.623 0.000) 1.246 11.416 ( -0.663 -0.383 0.000) 0.765 11.762 ( -18.172 -10.492 0.000) 20.983 11.836 ( -17.429 -10.063 0.000) 20.125 ======================= Grid point 4 (5/99) ======================= q-point: ( 0.24 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.652 ( 21.064 12.162 0.000) 24.323 2.783 ( 28.460 16.431 0.000) 32.863 2.946 ( 24.723 14.274 0.000) 28.548 3.274 ( 20.813 12.017 0.000) 24.033 4.122 ( 25.000 14.433 0.000) 28.867 4.130 ( 4.418 2.551 0.000) 5.101 4.586 ( 36.993 21.358 0.000) 42.716 4.702 ( 6.911 3.990 0.000) 7.980 5.300 ( 11.284 6.515 0.000) 13.030 5.544 ( 18.457 10.656 0.000) 21.312 6.000 ( -7.389 -4.266 0.000) 8.533 6.447 ( 5.784 3.339 0.000) 6.678 8.331 ( 4.374 2.525 0.000) 5.050 8.472 ( 4.828 2.787 0.000) 5.575 9.085 ( 12.383 7.150 0.000) 14.299 9.277 ( 12.960 7.483 0.000) 14.965 9.754 ( -8.053 -4.650 0.000) 9.299 9.863 ( -6.931 -4.001 0.000) 8.003 10.377 ( -3.915 -2.261 0.000) 4.521 10.417 ( -3.202 -1.848 0.000) 3.697 11.315 ( -19.809 -11.437 0.000) 22.874 11.354 ( -2.661 -1.536 0.000) 3.073 11.400 ( -1.092 -0.630 0.000) 1.261 11.407 ( -19.131 -11.045 0.000) 22.091 ======================= Grid point 5 (6/99) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.076 ( 15.491 8.944 0.000) 17.887 3.398 ( 26.781 15.462 0.000) 30.924 3.627 ( 30.438 17.573 0.000) 35.146 3.710 ( 16.581 9.573 0.000) 19.146 4.231 ( 4.177 2.412 0.000) 4.823 4.621 ( 18.084 10.441 0.000) 20.882 4.864 ( 6.910 3.989 0.000) 7.979 5.243 ( 16.947 9.784 0.000) 19.569 5.656 ( 21.957 12.677 0.000) 25.353 5.795 ( -2.473 -1.428 0.000) 2.856 5.985 ( 11.392 6.577 0.000) 13.154 6.558 ( 2.941 1.698 0.000) 3.396 8.427 ( 3.861 2.229 0.000) 4.458 8.580 ( 4.396 2.538 0.000) 5.076 9.329 ( 8.055 4.650 0.000) 9.301 9.507 ( 6.099 3.521 0.000) 7.043 9.629 ( -2.514 -1.452 0.000) 2.903 9.740 ( -3.622 -2.091 0.000) 4.182 10.286 ( -3.797 -2.192 0.000) 4.384 10.343 ( -3.123 -1.803 0.000) 3.606 10.878 ( -16.855 -9.731 0.000) 19.462 10.978 ( -17.094 -9.869 0.000) 19.738 11.267 ( -4.722 -2.726 0.000) 5.452 11.352 ( -3.109 -1.795 0.000) 3.590 ======================= Grid point 6 (7/99) ======================= q-point: ( 0.35 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.372 ( 10.106 5.835 0.000) 11.669 4.030 ( 27.123 15.660 0.000) 31.319 4.036 ( 11.502 6.641 0.000) 13.281 4.283 ( 25.239 14.572 0.000) 29.144 4.320 ( 3.397 1.961 0.000) 3.923 4.959 ( 10.993 6.347 0.000) 12.694 5.013 ( 5.760 3.326 0.000) 6.651 5.489 ( 7.821 4.515 0.000) 9.031 5.705 ( -3.245 -1.873 0.000) 3.746 6.191 ( 19.794 11.428 0.000) 22.856 6.244 ( 8.982 5.186 0.000) 10.371 6.574 ( -0.490 -0.283 0.000) 0.566 8.507 ( 2.968 1.714 0.000) 3.427 8.671 ( 3.430 1.980 0.000) 3.961 9.423 ( -0.837 -0.483 0.000) 0.966 9.526 ( -4.383 -2.530 0.000) 5.061 9.634 ( 2.560 1.478 0.000) 2.956 9.693 ( -0.441 -0.255 0.000) 0.510 10.206 ( -3.016 -1.741 0.000) 3.483 10.277 ( -2.482 -1.433 0.000) 2.866 10.579 ( -8.463 -4.886 0.000) 9.772 10.665 ( -8.744 -5.048 0.000) 10.097 11.144 ( -5.695 -3.288 0.000) 6.576 11.262 ( -4.460 -2.575 0.000) 5.150 ======================= Grid point 7 (8/99) ======================= q-point: ( 0.41 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.551 ( 5.518 3.186 0.000) 6.372 4.244 ( 6.496 3.750 0.000) 7.500 4.385 ( 2.207 1.274 0.000) 2.548 4.619 ( 22.764 13.143 0.000) 26.285 4.752 ( 14.359 8.290 0.000) 16.580 5.124 ( 3.702 2.137 0.000) 4.274 5.135 ( 4.527 2.614 0.000) 5.228 5.673 ( 0.579 0.334 0.000) 0.668 5.674 ( 8.540 4.930 0.000) 9.861 6.338 ( -5.534 -3.195 0.000) 6.390 6.384 ( 3.183 1.838 0.000) 3.676 6.727 ( 12.208 7.049 0.000) 14.097 8.563 ( 1.852 1.069 0.000) 2.138 8.736 ( 2.151 1.242 0.000) 2.484 9.272 ( -10.246 -5.916 0.000) 11.831 9.387 ( -6.201 -3.580 0.000) 7.160 9.692 ( 1.349 0.779 0.000) 1.558 9.737 ( 4.233 2.444 0.000) 4.888 10.149 ( -1.844 -1.064 0.000) 2.129 10.230 ( -1.512 -0.873 0.000) 1.746 10.469 ( -1.833 -1.058 0.000) 2.116 10.572 ( -0.649 -0.375 0.000) 0.749 11.016 ( -4.998 -2.886 0.000) 5.772 11.157 ( -4.195 -2.422 0.000) 4.844 ======================= Grid point 8 (9/99) ======================= q-point: ( 0.47 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.634 ( 1.731 1.000 0.000) 1.999 4.342 ( 2.058 1.188 0.000) 2.376 4.420 ( 0.764 0.441 0.000) 0.882 4.948 ( 3.452 1.993 0.000) 3.985 5.025 ( 10.376 5.991 0.000) 11.982 5.182 ( 1.256 0.725 0.000) 1.450 5.194 ( 1.011 0.584 0.000) 1.167 5.703 ( 1.004 0.580 0.000) 1.159 5.879 ( 8.347 4.819 0.000) 9.638 6.156 ( -8.228 -4.751 0.000) 9.501 6.415 ( 0.228 0.131 0.000) 0.263 6.937 ( 4.817 2.781 0.000) 5.563 8.592 ( 0.627 0.362 0.000) 0.724 8.770 ( 0.730 0.421 0.000) 0.843 9.072 ( -5.252 -3.032 0.000) 6.065 9.271 ( -2.951 -1.704 0.000) 3.407 9.717 ( 0.672 0.388 0.000) 0.776 9.821 ( 2.226 1.285 0.000) 2.570 10.121 ( -0.604 -0.349 0.000) 0.698 10.207 ( -0.494 -0.285 0.000) 0.570 10.456 ( 0.068 0.039 0.000) 0.079 10.578 ( 0.426 0.246 0.000) 0.491 10.929 ( -2.100 -1.212 0.000) 2.425 11.084 ( -1.786 -1.031 0.000) 2.062 ======================= Grid point 18 (10/99) ======================= q-point: ( 0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.111 ( 17.401 30.140 0.000) 34.803 1.304 ( 18.603 32.221 0.000) 37.206 2.017 ( 17.933 31.061 0.000) 35.866 2.219 ( 23.943 41.470 0.000) 47.886 2.515 ( 19.289 33.409 0.000) 38.577 2.586 ( -4.609 -7.982 0.000) 9.217 3.935 ( 1.915 3.316 0.000) 3.829 4.406 ( 2.249 3.896 0.000) 4.498 4.415 ( 12.281 21.271 0.000) 24.562 4.741 ( 5.268 9.125 0.000) 10.536 6.507 ( -7.198 -12.467 0.000) 14.395 6.558 ( -7.319 -12.678 0.000) 14.639 8.121 ( 2.121 3.674 0.000) 4.242 8.240 ( 1.770 3.066 0.000) 3.541 8.418 ( 6.015 10.419 0.000) 12.031 8.451 ( 9.090 15.744 0.000) 18.180 10.331 ( -5.830 -10.097 0.000) 11.659 10.341 ( -6.411 -11.104 0.000) 12.822 10.550 ( -1.055 -1.827 0.000) 2.110 10.551 ( -0.893 -1.546 0.000) 1.786 11.296 ( 2.214 3.835 0.000) 4.428 11.439 ( -0.876 -1.517 0.000) 1.752 12.216 ( -7.006 -12.135 0.000) 14.013 12.280 ( -7.113 -12.320 0.000) 14.226 ======================= Grid point 19 (11/99) ======================= q-point: ( 0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.777 ( 24.675 28.003 0.000) 37.323 1.948 ( 19.075 29.234 0.000) 34.907 2.517 ( 2.208 1.530 0.000) 2.686 2.573 ( 18.971 22.085 0.000) 29.114 3.160 ( 27.706 35.885 0.000) 45.336 3.254 ( 32.616 29.736 0.000) 44.136 4.019 ( 2.663 5.369 0.000) 5.993 4.506 ( 4.096 4.908 0.000) 6.393 4.880 ( 17.077 18.440 0.000) 25.133 4.957 ( 8.222 9.452 0.000) 12.528 6.296 ( -8.646 -10.363 0.000) 13.496 6.350 ( -1.626 -1.942 0.000) 2.533 8.209 ( 2.765 4.935 0.000) 5.657 8.321 ( 3.582 3.575 0.000) 5.061 8.668 ( 9.873 10.916 0.000) 14.719 8.798 ( 12.513 14.316 0.000) 19.014 10.085 ( -9.447 -10.117 0.000) 13.842 10.117 ( -6.872 -10.092 0.000) 12.209 10.500 ( -2.560 -1.704 0.000) 3.075 10.512 ( -1.809 -1.749 0.000) 2.516 11.362 ( 1.673 1.900 0.000) 2.531 11.418 ( -0.512 -0.987 0.000) 1.112 11.906 ( -12.742 -14.726 0.000) 19.474 11.975 ( -12.307 -14.230 0.000) 18.814 ======================= Grid point 20 (12/99) ======================= q-point: ( 0.18 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.502 ( 26.775 25.181 0.000) 36.756 2.533 ( 15.759 26.300 0.000) 30.660 2.726 ( 14.949 10.958 0.000) 18.535 3.115 ( 17.488 21.571 0.000) 27.769 3.852 ( 23.973 19.357 0.000) 30.813 4.130 ( 2.491 7.544 0.000) 7.945 4.188 ( 35.575 28.537 0.000) 45.606 4.643 ( 5.510 5.748 0.000) 7.962 5.200 ( 8.987 8.694 0.000) 12.504 5.351 ( 17.427 14.592 0.000) 22.730 6.066 ( -7.101 -7.894 0.000) 10.618 6.394 ( 4.208 3.705 0.000) 5.607 8.311 ( 2.871 5.565 0.000) 6.262 8.430 ( 4.191 4.264 0.000) 5.979 8.961 ( 11.224 9.934 0.000) 14.989 9.148 ( 12.194 11.355 0.000) 16.662 9.834 ( -8.248 -8.044 0.000) 11.521 9.910 ( -5.855 -8.390 0.000) 10.231 10.429 ( -3.726 -1.507 0.000) 4.020 10.454 ( -2.804 -1.607 0.000) 3.232 11.373 ( -1.428 -1.345 0.000) 1.962 11.399 ( -0.023 -1.177 0.000) 1.178 11.495 ( -16.297 -15.751 0.000) 22.665 11.580 ( -15.634 -15.152 0.000) 21.771 ======================= Grid point 21 (13/99) ======================= q-point: ( 0.24 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.014 ( 10.849 22.987 0.000) 25.419 3.131 ( 22.509 17.886 0.000) 28.750 3.287 ( 28.529 19.259 0.000) 34.421 3.596 ( 13.684 19.523 0.000) 23.841 4.254 ( 1.669 9.790 0.000) 9.932 4.397 ( 20.131 12.395 0.000) 23.641 4.806 ( 6.385 6.718 0.000) 9.268 4.987 ( 26.488 17.062 0.000) 31.508 5.466 ( 13.055 10.375 0.000) 16.676 5.750 ( 11.618 8.555 0.000) 14.428 5.906 ( -1.377 -4.034 0.000) 4.262 6.514 ( 4.326 2.906 0.000) 5.212 8.416 ( 2.456 5.848 0.000) 6.343 8.546 ( 3.840 4.715 0.000) 6.080 9.234 ( 9.426 7.432 0.000) 12.003 9.426 ( 8.520 6.787 0.000) 10.893 9.657 ( -4.221 -4.652 0.000) 6.282 9.756 ( -3.255 -6.227 0.000) 7.026 10.344 ( -4.350 -1.127 0.000) 4.494 10.385 ( -3.333 -1.268 0.000) 3.566 11.050 ( -16.407 -14.456 0.000) 21.867 11.148 ( -16.189 -14.440 0.000) 21.693 11.303 ( -3.330 -3.676 0.000) 4.960 11.370 ( -1.599 -2.455 0.000) 2.929 ======================= Grid point 22 (14/99) ======================= q-point: ( 0.29 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.369 ( 5.484 19.637 0.000) 20.388 3.726 ( 25.427 16.623 0.000) 30.378 3.947 ( 26.089 14.102 0.000) 29.657 3.973 ( 8.990 16.059 0.000) 18.404 4.390 ( 1.303 13.310 0.000) 13.374 4.791 ( 14.136 6.286 0.000) 15.471 4.989 ( 5.729 8.733 0.000) 10.444 5.381 ( 9.883 4.481 0.000) 10.851 5.736 ( -3.445 -3.706 0.000) 5.060 5.931 ( 22.885 13.435 0.000) 26.537 6.115 ( 11.712 5.701 0.000) 13.026 6.567 ( 0.420 -1.186 0.000) 1.259 8.511 ( 1.503 6.024 0.000) 6.209 8.653 ( 2.804 4.840 0.000) 5.593 9.408 ( 3.550 2.834 0.000) 4.543 9.544 ( 0.297 -0.381 0.000) 0.484 9.602 ( 1.095 -1.180 0.000) 1.609 9.675 ( -0.162 -4.070 0.000) 4.073 10.260 ( -4.172 -0.525 0.000) 4.205 10.318 ( -3.199 -0.608 0.000) 3.256 10.679 ( -11.046 -9.600 0.000) 14.635 10.767 ( -11.646 -10.672 0.000) 15.796 11.190 ( -4.494 -4.926 0.000) 6.668 11.295 ( -3.193 -3.812 0.000) 4.973 ======================= Grid point 23 (15/99) ======================= q-point: ( 0.35 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.603 ( 0.576 16.733 0.000) 16.743 4.229 ( 4.372 12.015 0.000) 12.786 4.264 ( 16.418 6.146 0.000) 17.531 4.425 ( 17.315 13.390 0.000) 21.889 4.626 ( 9.628 14.996 0.000) 17.820 5.021 ( 8.004 2.634 0.000) 8.426 5.157 ( 2.572 8.320 0.000) 8.708 5.562 ( 8.634 2.857 0.000) 9.095 5.673 ( -0.614 -0.771 0.000) 0.986 6.313 ( 6.621 1.531 0.000) 6.796 6.338 ( 6.389 2.051 0.000) 6.710 6.572 ( 7.907 0.798 0.000) 7.948 8.587 ( 0.151 6.186 0.000) 6.188 8.737 ( 1.316 4.671 0.000) 4.853 9.375 ( -7.348 -4.659 0.000) 8.701 9.444 ( -5.492 -5.151 0.000) 7.530 9.644 ( 3.174 -1.600 0.000) 3.555 9.673 ( 3.782 -0.806 0.000) 3.867 10.194 ( -3.294 0.407 0.000) 3.319 10.266 ( -2.572 0.467 0.000) 2.614 10.488 ( -3.521 -4.234 0.000) 5.507 10.575 ( -2.172 -3.795 0.000) 4.373 11.058 ( -4.519 -5.140 0.000) 6.844 11.191 ( -3.684 -4.376 0.000) 5.720 ======================= Grid point 24 (16/99) ======================= q-point: ( 0.41 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.732 ( -3.568 14.424 0.000) 14.858 4.371 ( 0.342 8.399 0.000) 8.406 4.422 ( 1.873 3.367 0.000) 3.853 4.859 ( 10.669 4.090 0.000) 11.426 4.908 ( 11.803 12.129 0.000) 16.924 5.146 ( 3.901 2.174 0.000) 4.466 5.231 ( -1.281 4.926 0.000) 5.089 5.697 ( 1.350 2.282 0.000) 2.651 5.757 ( 9.920 3.337 0.000) 10.466 6.239 ( -7.417 -6.135 0.000) 9.625 6.384 ( 2.366 -1.786 0.000) 2.965 6.813 ( 11.272 1.176 0.000) 11.333 8.639 ( -1.476 6.469 0.000) 6.635 8.788 ( -0.468 3.718 0.000) 3.748 9.153 ( -8.479 -5.337 0.000) 10.019 9.300 ( -4.478 -5.031 0.000) 6.735 9.669 ( 2.910 -2.921 0.000) 4.123 9.756 ( 4.909 -0.778 0.000) 4.970 10.156 ( -2.226 1.678 0.000) 2.788 10.239 ( -1.923 1.725 0.000) 2.584 10.442 ( 0.535 -1.712 0.000) 1.794 10.557 ( 1.334 -1.262 0.000) 1.837 10.945 ( -2.719 -4.038 0.000) 4.868 11.095 ( -2.247 -3.767 0.000) 4.387 ======================= Grid point 25 (17/99) ======================= q-point: ( 0.47 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.773 ( -7.167 12.414 0.000) 14.335 4.415 ( -3.325 5.759 0.000) 6.650 4.453 ( -1.674 2.900 0.000) 3.349 4.937 ( 1.672 -2.895 0.000) 3.343 5.121 ( -1.919 3.324 0.000) 3.838 5.198 ( -0.402 0.697 0.000) 0.805 5.235 ( -2.126 3.682 0.000) 4.252 5.721 ( -0.725 1.255 0.000) 1.450 5.916 ( 1.487 -2.576 0.000) 2.975 6.085 ( 0.356 -0.616 0.000) 0.712 6.390 ( 1.447 -2.507 0.000) 2.895 6.920 ( 2.519 -4.364 0.000) 5.039 8.661 ( -3.645 6.313 0.000) 7.289 8.798 ( -1.175 2.035 0.000) 2.350 9.047 ( -0.516 0.894 0.000) 1.032 9.229 ( 1.410 -2.443 0.000) 2.821 9.682 ( 2.130 -3.689 0.000) 4.260 9.798 ( 1.915 -3.317 0.000) 3.830 10.146 ( -1.484 2.571 0.000) 2.969 10.231 ( -1.431 2.479 0.000) 2.862 10.442 ( 0.866 -1.499 0.000) 1.731 10.565 ( 0.878 -1.521 0.000) 1.756 10.898 ( 1.030 -1.784 0.000) 2.060 11.053 ( 1.122 -1.943 0.000) 2.244 ======================= Grid point 37 (18/99) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.391 ( 18.684 32.362 0.000) 37.369 2.551 ( 17.025 29.488 0.000) 34.050 2.650 ( 7.059 12.226 0.000) 14.118 3.072 ( 15.288 26.480 0.000) 30.577 3.734 ( 14.620 25.323 0.000) 29.240 4.003 ( 22.623 39.184 0.000) 45.246 4.154 ( 4.500 7.794 0.000) 9.000 4.625 ( 3.979 6.892 0.000) 7.958 5.165 ( 6.287 10.889 0.000) 12.574 5.266 ( 11.221 19.436 0.000) 22.443 6.088 ( -5.772 -9.998 0.000) 11.545 6.376 ( 2.363 4.093 0.000) 4.727 8.320 ( 3.412 5.910 0.000) 6.824 8.413 ( 3.173 5.495 0.000) 6.345 8.910 ( 7.428 12.866 0.000) 14.857 9.097 ( 8.509 14.738 0.000) 17.018 9.870 ( -6.182 -10.707 0.000) 12.364 9.913 ( -5.605 -9.708 0.000) 11.209 10.457 ( -1.521 -2.635 0.000) 3.043 10.472 ( -1.282 -2.220 0.000) 2.563 11.385 ( 0.089 0.154 0.000) 0.178 11.385 ( -1.385 -2.399 0.000) 2.770 11.558 ( -11.223 -19.439 0.000) 22.446 11.641 ( -10.780 -18.671 0.000) 21.560 ======================= Grid point 38 (19/99) ======================= q-point: ( 0.18 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.993 ( 14.994 20.093 0.000) 25.071 3.060 ( 22.400 25.400 0.000) 33.867 3.099 ( 11.854 28.598 0.000) 30.958 3.593 ( 13.729 25.211 0.000) 28.707 4.211 ( 16.049 16.101 0.000) 22.733 4.323 ( 3.735 11.254 0.000) 11.857 4.734 ( 21.472 23.875 0.000) 32.110 4.786 ( 7.319 9.375 0.000) 11.894 5.392 ( 8.076 10.713 0.000) 13.416 5.642 ( 12.089 14.082 0.000) 18.560 5.905 ( -4.674 -7.873 0.000) 9.156 6.479 ( 3.517 4.122 0.000) 5.418 8.439 ( 2.829 6.800 0.000) 7.365 8.535 ( 3.869 6.276 0.000) 7.373 9.166 ( 8.094 10.068 0.000) 12.918 9.366 ( 7.572 9.737 0.000) 12.335 9.680 ( -4.861 -6.809 0.000) 8.366 9.741 ( -3.707 -7.966 0.000) 8.786 10.396 ( -2.841 -1.918 0.000) 3.427 10.422 ( -2.222 -1.647 0.000) 2.766 11.147 ( -13.468 -18.307 0.000) 22.728 11.242 ( -13.250 -18.125 0.000) 22.452 11.315 ( -2.756 -4.239 0.000) 5.056 11.366 ( -1.054 -2.379 0.000) 2.602 ======================= Grid point 39 (20/99) ======================= q-point: ( 0.24 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.504 ( 20.436 19.519 0.000) 28.260 3.528 ( 5.323 26.934 0.000) 27.455 3.693 ( 22.441 20.553 0.000) 30.431 4.027 ( 8.040 22.651 0.000) 24.036 4.506 ( 2.404 14.489 0.000) 14.687 4.607 ( 15.035 8.538 0.000) 17.290 4.979 ( 6.369 10.496 0.000) 12.277 5.237 ( 13.314 7.980 0.000) 15.522 5.719 ( 16.296 14.144 0.000) 21.578 5.752 ( -3.543 -5.017 0.000) 6.143 5.974 ( 11.398 7.683 0.000) 13.746 6.543 ( 1.028 -0.420 0.000) 1.111 8.553 ( 2.024 7.391 0.000) 7.663 8.665 ( 3.031 7.179 0.000) 7.792 9.369 ( 5.366 5.574 0.000) 7.737 9.524 ( 2.624 2.287 0.000) 3.481 9.579 ( -0.979 -2.951 0.000) 3.109 9.631 ( -0.914 -5.857 0.000) 5.928 10.324 ( -3.552 -1.037 0.000) 3.700 10.366 ( -2.733 -0.763 0.000) 2.837 10.759 ( -11.352 -13.753 0.000) 17.833 10.845 ( -12.036 -15.219 0.000) 19.403 11.206 ( -3.789 -5.891 0.000) 7.004 11.301 ( -2.420 -4.327 0.000) 4.957 ======================= Grid point 40 (21/99) ======================= q-point: ( 0.29 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.827 ( -0.619 24.807 0.000) 24.815 4.047 ( 19.518 15.431 0.000) 24.881 4.230 ( 19.290 14.627 0.000) 24.209 4.321 ( 2.621 17.685 0.000) 17.878 4.698 ( 2.365 15.189 0.000) 15.372 4.900 ( 10.738 5.254 0.000) 11.954 5.191 ( 4.698 10.628 0.000) 11.620 5.443 ( 7.738 2.350 0.000) 8.087 5.674 ( -0.871 -1.526 0.000) 1.758 6.160 ( 17.529 8.879 0.000) 19.649 6.199 ( 8.161 2.448 0.000) 8.520 6.505 ( -1.283 -4.858 0.000) 5.025 8.655 ( 0.853 7.741 0.000) 7.788 8.779 ( 1.322 7.922 0.000) 8.032 9.429 ( -2.400 -1.201 0.000) 2.684 9.477 ( -4.787 -5.967 0.000) 7.650 9.571 ( 2.029 -3.163 0.000) 3.758 9.599 ( 2.654 -2.234 0.000) 3.468 10.258 ( -3.338 0.182 0.000) 3.343 10.318 ( -2.465 0.552 0.000) 2.526 10.508 ( -5.538 -7.395 0.000) 9.239 10.572 ( -4.307 -8.106 0.000) 9.179 11.073 ( -4.084 -6.593 0.000) 7.755 11.201 ( -3.242 -5.488 0.000) 6.375 ======================= Grid point 41 (22/99) ======================= q-point: ( 0.35 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.011 ( -5.516 22.925 0.000) 23.579 4.402 ( 7.390 8.713 0.000) 11.425 4.484 ( -0.917 12.408 0.000) 12.442 4.684 ( 16.202 9.416 0.000) 18.740 4.884 ( 4.882 11.620 0.000) 12.604 5.092 ( 6.097 4.083 0.000) 7.338 5.319 ( -0.765 8.004 0.000) 8.040 5.617 ( 9.342 2.879 0.000) 9.776 5.702 ( 1.807 4.030 0.000) 4.416 6.288 ( -4.712 -5.357 0.000) 7.134 6.303 ( 4.127 -2.572 0.000) 4.863 6.591 ( 13.926 -0.165 0.000) 13.927 8.736 ( -0.412 7.672 0.000) 7.683 8.863 ( -1.288 8.126 0.000) 8.227 9.238 ( -8.524 -8.265 0.000) 11.874 9.340 ( -6.155 -4.890 0.000) 7.861 9.574 ( 3.154 -4.623 0.000) 5.596 9.655 ( 4.798 -1.656 0.000) 5.076 10.217 ( -2.416 1.840 0.000) 3.036 10.294 ( -1.866 2.173 0.000) 2.864 10.408 ( -0.021 -3.814 0.000) 3.814 10.509 ( 1.481 -2.984 0.000) 3.331 10.944 ( -3.056 -6.001 0.000) 6.735 11.090 ( -2.722 -5.603 0.000) 6.230 ======================= Grid point 42 (23/99) ======================= q-point: ( 0.41 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.100 ( -9.730 21.221 0.000) 23.345 4.531 ( -0.937 7.392 0.000) 7.452 4.551 ( -3.304 8.776 0.000) 9.378 4.851 ( 3.956 -3.279 0.000) 5.138 5.153 ( 6.399 10.951 0.000) 12.684 5.194 ( 2.195 1.636 0.000) 2.738 5.351 ( -4.066 7.865 0.000) 8.854 5.756 ( -0.864 3.161 0.000) 3.277 5.799 ( 8.464 0.084 0.000) 8.464 6.123 ( -5.992 -4.154 0.000) 7.291 6.318 ( 2.651 -4.428 0.000) 5.161 6.771 ( 8.602 -5.282 0.000) 10.094 8.799 ( -0.577 7.131 0.000) 7.154 8.867 ( -6.080 4.602 0.000) 7.625 9.096 ( -1.917 0.712 0.000) 2.045 9.193 ( -3.572 -5.085 0.000) 6.215 9.583 ( 3.478 -5.452 0.000) 6.467 9.707 ( 3.918 -3.948 0.000) 5.562 10.207 ( -1.848 3.131 0.000) 3.635 10.291 ( -1.778 3.196 0.000) 3.657 10.396 ( 1.733 -2.857 0.000) 3.342 10.517 ( 2.064 -2.701 0.000) 3.400 10.861 ( -0.245 -4.100 0.000) 4.108 11.011 ( -0.060 -4.408 0.000) 4.408 ======================= Grid point 55 (24/99) ======================= q-point: ( 0.18 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.422 ( 13.570 23.504 0.000) 27.141 3.599 ( 15.219 26.360 0.000) 30.438 3.636 ( 13.895 24.067 0.000) 27.790 4.090 ( 13.417 23.239 0.000) 26.834 4.497 ( 7.367 12.759 0.000) 14.733 4.563 ( 7.061 12.230 0.000) 14.122 4.980 ( 6.468 11.204 0.000) 12.937 5.141 ( 8.306 14.386 0.000) 16.612 5.652 ( 9.017 15.618 0.000) 18.034 5.759 ( -3.575 -6.193 0.000) 7.151 5.906 ( 6.808 11.791 0.000) 13.615 6.531 ( 0.288 0.498 0.000) 0.575 8.574 ( 3.755 6.503 0.000) 7.509 8.678 ( 4.427 7.668 0.000) 8.855 9.348 ( 4.328 7.497 0.000) 8.657 9.511 ( 2.279 3.948 0.000) 4.559 9.576 ( -1.956 -3.387 0.000) 3.911 9.605 ( -3.126 -5.414 0.000) 6.252 10.351 ( -1.421 -2.461 0.000) 2.841 10.387 ( -1.036 -1.794 0.000) 2.072 10.790 ( -9.429 -16.332 0.000) 18.859 10.874 ( -10.308 -17.854 0.000) 20.616 11.209 ( -3.585 -6.210 0.000) 7.170 11.300 ( -2.446 -4.237 0.000) 4.893 ======================= Grid point 56 (25/99) ======================= q-point: ( 0.24 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.919 ( 16.371 21.711 0.000) 27.192 4.047 ( 5.729 23.614 0.000) 24.299 4.092 ( 15.142 18.644 0.000) 24.018 4.472 ( 3.642 20.877 0.000) 21.192 4.755 ( 11.841 6.634 0.000) 13.573 4.792 ( 4.013 12.775 0.000) 13.391 5.212 ( 5.809 12.122 0.000) 13.442 5.345 ( 6.621 3.921 0.000) 7.695 5.674 ( -0.901 -1.625 0.000) 1.857 5.993 ( 12.507 12.408 0.000) 17.618 6.105 ( 6.057 4.874 0.000) 7.774 6.490 ( -2.385 -4.884 0.000) 5.435 8.697 ( 2.681 6.702 0.000) 7.218 8.832 ( 3.282 9.174 0.000) 9.743 9.443 ( 0.679 1.442 0.000) 1.594 9.492 ( -3.731 -5.762 0.000) 6.864 9.522 ( -0.799 -4.013 0.000) 4.091 9.548 ( 0.899 -1.254 0.000) 1.543 10.302 ( -1.994 -1.058 0.000) 2.258 10.354 ( -1.363 -0.336 0.000) 1.404 10.529 ( -5.993 -8.704 0.000) 10.567 10.562 ( -6.410 -12.091 0.000) 13.685 11.073 ( -4.053 -7.131 0.000) 8.202 11.199 ( -3.189 -5.752 0.000) 6.577 ======================= Grid point 57 (26/99) ======================= q-point: ( 0.29 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.316 ( -0.946 22.462 0.000) 22.482 4.363 ( 10.611 16.145 0.000) 19.320 4.511 ( 15.551 12.382 0.000) 19.879 4.648 ( -2.582 14.537 0.000) 14.764 4.942 ( 1.449 8.896 0.000) 9.013 5.010 ( 9.031 5.296 0.000) 10.469 5.394 ( 2.603 9.439 0.000) 9.791 5.508 ( 7.385 4.712 0.000) 8.760 5.715 ( 2.608 6.039 0.000) 6.578 6.205 ( 3.773 -2.042 0.000) 4.290 6.273 ( 5.756 1.724 0.000) 6.008 6.392 ( 2.794 -5.137 0.000) 5.848 8.795 ( 1.162 5.607 0.000) 5.726 8.968 ( 1.003 10.266 0.000) 10.315 9.287 ( -8.251 -10.425 0.000) 13.295 9.402 ( -4.462 -2.492 0.000) 5.110 9.485 ( 1.320 -4.662 0.000) 4.846 9.571 ( 2.783 -1.512 0.000) 3.167 10.268 ( -1.633 0.883 0.000) 1.856 10.339 ( -0.993 1.543 0.000) 1.834 10.375 ( -2.023 -5.819 0.000) 6.161 10.453 ( 0.555 -4.152 0.000) 4.189 10.935 ( -3.463 -6.873 0.000) 7.696 11.080 ( -3.204 -6.342 0.000) 7.106 ======================= Grid point 58 (27/99) ======================= q-point: ( 0.35 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.476 ( -6.050 21.805 0.000) 22.629 4.611 ( 3.352 10.929 0.000) 11.432 4.702 ( -4.424 9.370 0.000) 10.362 4.764 ( 3.466 0.789 0.000) 3.555 5.131 ( 9.189 12.424 0.000) 15.453 5.159 ( 3.920 2.575 0.000) 4.690 5.506 ( -1.620 10.928 0.000) 11.047 5.666 ( 6.652 1.024 0.000) 6.730 5.816 ( -0.605 6.086 0.000) 6.116 6.185 ( -5.235 -3.451 0.000) 6.270 6.215 ( 3.119 -5.697 0.000) 6.495 6.540 ( 11.022 -4.959 0.000) 12.086 8.837 ( -0.684 1.244 0.000) 1.420 9.065 ( -7.216 4.814 0.000) 8.674 9.071 ( 0.850 -1.285 0.000) 1.540 9.285 ( -6.719 0.772 0.000) 6.763 9.468 ( 2.719 -5.790 0.000) 6.397 9.600 ( 3.406 -3.743 0.000) 5.060 10.264 ( -1.082 2.706 0.000) 2.914 10.330 ( 1.609 -4.026 0.000) 4.336 10.347 ( -0.929 2.867 0.000) 3.014 10.445 ( 2.297 -3.592 0.000) 4.263 10.828 ( -1.443 -5.278 0.000) 5.471 10.973 ( -1.642 -5.845 0.000) 6.071 ======================= Grid point 59 (28/99) ======================= q-point: ( 0.41 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.537 ( -11.981 20.751 0.000) 23.961 4.705 ( -3.785 6.555 0.000) 7.569 4.711 ( -5.831 10.099 0.000) 11.661 4.762 ( 2.738 -4.743 0.000) 5.477 5.206 ( -0.242 0.419 0.000) 0.484 5.325 ( -3.179 5.506 0.000) 6.358 5.548 ( -6.179 10.702 0.000) 12.358 5.735 ( 3.304 -5.722 0.000) 6.607 5.812 ( -1.370 2.373 0.000) 2.741 6.113 ( -1.515 2.624 0.000) 3.030 6.219 ( 2.932 -5.079 0.000) 5.865 6.613 ( 5.769 -9.993 0.000) 11.539 8.821 ( 0.834 -1.445 0.000) 1.669 8.998 ( -0.104 0.180 0.000) 0.208 9.118 ( -3.340 5.784 0.000) 6.679 9.220 ( -4.323 7.487 0.000) 8.645 9.462 ( 3.562 -6.170 0.000) 7.124 9.611 ( 2.990 -5.178 0.000) 5.979 10.271 ( -1.743 3.019 0.000) 3.486 10.327 ( 2.313 -4.007 0.000) 4.626 10.354 ( -1.635 2.831 0.000) 3.269 10.448 ( 2.356 -4.081 0.000) 4.713 10.788 ( 1.742 -3.018 0.000) 3.485 10.925 ( 2.253 -3.902 0.000) 4.505 ======================= Grid point 74 (29/99) ======================= q-point: ( 0.24 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.363 ( 12.565 21.763 0.000) 25.130 4.423 ( 8.086 14.005 0.000) 16.172 4.439 ( 8.690 15.051 0.000) 17.380 4.819 ( 6.065 10.506 0.000) 12.131 4.898 ( 5.741 9.943 0.000) 11.481 4.979 ( 3.385 5.863 0.000) 6.770 5.436 ( 3.845 6.660 0.000) 7.690 5.444 ( 5.676 9.831 0.000) 11.352 5.724 ( 3.909 6.771 0.000) 7.819 6.157 ( 0.030 0.051 0.000) 0.059 6.204 ( 4.854 8.408 0.000) 9.708 6.362 ( -4.108 -7.116 0.000) 8.217 8.813 ( 2.560 4.433 0.000) 5.119 9.012 ( 4.593 7.956 0.000) 9.186 9.310 ( -6.232 -10.795 0.000) 12.465 9.429 ( -1.386 -2.401 0.000) 2.772 9.448 ( -1.881 -3.258 0.000) 3.763 9.537 ( -0.153 -0.265 0.000) 0.306 10.287 ( -0.148 -0.256 0.000) 0.296 10.356 ( 0.349 0.605 0.000) 0.699 10.364 ( -3.886 -6.731 0.000) 7.773 10.423 ( -1.860 -3.221 0.000) 3.720 10.930 ( -3.977 -6.889 0.000) 7.955 11.076 ( -3.655 -6.330 0.000) 7.309 ======================= Grid point 75 (30/99) ======================= q-point: ( 0.29 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.618 ( 3.817 5.221 0.000) 6.468 4.665 ( 2.679 11.766 0.000) 12.067 4.759 ( 8.082 15.684 0.000) 17.644 4.897 ( -4.112 7.755 0.000) 8.777 5.100 ( 5.823 8.157 0.000) 10.022 5.128 ( 6.086 9.412 0.000) 11.209 5.579 ( 2.576 6.370 0.000) 6.871 5.613 ( 4.756 6.778 0.000) 8.280 5.889 ( 2.217 9.853 0.000) 10.099 6.113 ( 0.309 -7.113 0.000) 7.120 6.229 ( -3.589 -3.228 0.000) 4.827 6.340 ( 6.362 -1.741 0.000) 6.596 8.858 ( -0.614 0.355 0.000) 0.709 9.023 ( -3.679 -9.333 0.000) 10.032 9.223 ( -0.202 8.926 0.000) 8.928 9.382 ( -2.444 1.172 0.000) 2.711 9.390 ( -0.189 -4.661 0.000) 4.665 9.529 ( 0.768 -2.578 0.000) 2.690 10.275 ( -0.550 -4.227 0.000) 4.263 10.295 ( 0.153 1.870 0.000) 1.876 10.378 ( 0.336 2.136 0.000) 2.162 10.382 ( 0.385 -3.250 0.000) 3.273 10.808 ( -2.547 -5.450 0.000) 6.016 10.953 ( -3.007 -6.203 0.000) 6.894 ======================= Grid point 76 (31/99) ======================= q-point: ( 0.35 0.24 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 435 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.675 ( 2.312 -2.515 0.000) 3.417 4.791 ( 0.244 8.660 0.000) 8.663 4.872 ( -6.080 5.953 0.000) 8.509 4.928 ( -4.171 13.914 0.000) 14.525 5.274 ( -1.924 11.652 0.000) 11.810 5.353 ( 8.340 9.193 0.000) 12.413 5.612 ( 1.930 -4.426 0.000) 4.829 5.740 ( -1.126 9.349 0.000) 9.416 5.865 ( -5.606 -3.624 0.000) 6.675 6.126 ( 3.980 -1.148 0.000) 4.143 6.177 ( -2.054 1.978 0.000) 2.852 6.402 ( 6.485 -8.184 0.000) 10.441 8.804 ( -1.908 -2.901 0.000) 3.472 8.916 ( 1.580 -6.857 0.000) 7.036 9.303 ( -3.636 10.932 0.000) 11.521 9.353 ( 1.878 -5.302 0.000) 5.625 9.372 ( -3.607 6.469 0.000) 7.407 9.517 ( 1.916 -4.124 0.000) 4.547 10.245 ( 1.749 -4.291 0.000) 4.634 10.321 ( -0.420 2.907 0.000) 2.937 10.364 ( 1.920 -4.303 0.000) 4.712 10.398 ( -0.563 1.915 0.000) 1.996 10.743 ( -0.006 -2.872 0.000) 2.872 10.862 ( -0.312 -5.081 0.000) 5.091 ======================= Grid point 92 (32/99) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.641 ( -0.448 -0.775 0.000) 0.895 4.831 ( 3.282 5.684 0.000) 6.563 4.936 ( -0.543 -0.940 0.000) 1.086 5.071 ( 7.174 12.425 0.000) 14.347 5.286 ( 6.325 10.955 0.000) 12.650 5.388 ( 7.274 12.598 0.000) 14.547 5.591 ( -1.175 -2.035 0.000) 2.349 5.774 ( 3.382 5.859 0.000) 6.765 5.907 ( -6.622 -11.470 0.000) 13.245 6.077 ( 3.709 6.424 0.000) 7.417 6.206 ( 0.338 0.586 0.000) 0.677 6.292 ( -1.474 -2.553 0.000) 2.948 8.828 ( -1.527 -2.645 0.000) 3.054 8.844 ( -3.771 -6.531 0.000) 7.542 9.307 ( -1.858 -3.218 0.000) 3.716 9.401 ( 4.073 7.055 0.000) 8.147 9.439 ( 2.039 3.532 0.000) 4.078 9.477 ( -1.276 -2.210 0.000) 2.552 10.203 ( -1.616 -2.800 0.000) 3.233 10.320 ( -1.552 -2.688 0.000) 3.104 10.340 ( 1.399 2.423 0.000) 2.798 10.412 ( 0.538 0.932 0.000) 1.076 10.729 ( -1.195 -2.070 0.000) 2.390 10.838 ( -2.865 -4.962 0.000) 5.730 ======================= Grid point 93 (33/99) ======================= q-point: ( 0.35 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 243 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.629 ( 0.801 -1.388 0.000) 1.603 4.899 ( -1.491 2.583 0.000) 2.982 4.914 ( -0.183 0.316 0.000) 0.365 5.191 ( -5.789 10.028 0.000) 11.579 5.487 ( -2.318 4.015 0.000) 4.636 5.517 ( 1.734 -3.003 0.000) 3.468 5.576 ( -8.284 14.348 0.000) 16.568 5.708 ( 4.877 -8.447 0.000) 9.754 5.825 ( 1.569 -2.717 0.000) 3.137 6.147 ( -0.745 1.289 0.000) 1.489 6.219 ( -0.799 1.384 0.000) 1.598 6.262 ( 2.315 -4.009 0.000) 4.629 8.767 ( 0.155 -0.269 0.000) 0.311 8.806 ( 2.206 -3.821 0.000) 4.413 9.273 ( 1.287 -2.229 0.000) 2.574 9.453 ( 1.055 -1.828 0.000) 2.110 9.472 ( -2.916 5.050 0.000) 5.831 9.485 ( -2.009 3.479 0.000) 4.017 10.173 ( 1.332 -2.307 0.000) 2.664 10.290 ( 1.400 -2.426 0.000) 2.801 10.374 ( -1.230 2.131 0.000) 2.461 10.414 ( 0.205 -0.356 0.000) 0.411 10.720 ( -0.260 0.450 0.000) 0.519 10.776 ( 1.849 -3.203 0.000) 3.698 ======================= Grid point 307 (34/99) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( 0.000 0.000 30.816) 30.816 0.560 ( 0.000 -0.000 30.816) 30.816 0.993 ( -0.000 0.000 54.971) 54.971 1.444 ( 0.000 0.000 -15.919) 15.919 1.444 ( 0.000 0.000 -15.919) 15.919 2.606 ( 0.000 -0.000 -30.081) 30.081 3.949 ( 0.000 -0.000 8.090) 8.090 3.949 ( 0.000 0.000 8.090) 8.090 4.267 ( -0.000 0.000 -6.363) 6.363 4.267 ( -0.000 0.000 -6.363) 6.363 7.146 ( 0.000 0.000 18.614) 18.614 7.886 ( 0.000 0.000 -15.180) 15.180 8.067 ( 0.000 -0.000 2.179) 2.179 8.067 ( 0.000 0.000 2.179) 2.179 8.161 ( 0.000 -0.000 -2.044) 2.044 8.161 ( 0.000 0.000 -2.044) 2.044 10.585 ( -0.000 0.000 0.080) 0.080 10.585 ( 0.000 0.000 0.080) 0.080 10.589 ( -0.000 0.000 -0.077) 0.077 10.589 ( -0.000 0.000 -0.077) 0.077 11.230 ( 0.000 -0.000 5.923) 5.923 11.481 ( 0.000 0.000 -5.398) 5.398 12.574 ( -0.000 0.000 2.313) 2.313 12.665 ( 0.000 0.000 -1.825) 1.825 ======================= Grid point 308 (35/99) ======================= q-point: ( 0.06 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( 25.528 14.739 18.822) 34.974 0.959 ( 18.266 10.546 28.450) 35.415 1.499 ( 41.897 24.189 26.059) 54.950 1.642 ( 15.851 9.152 -14.527) 23.368 1.821 ( 26.351 15.214 -16.612) 34.667 2.563 ( -0.991 -0.572 -20.857) 20.889 3.971 ( 1.858 1.073 8.280) 8.553 4.143 ( 15.017 8.670 6.701) 18.590 4.294 ( 2.266 1.308 -6.416) 6.929 4.501 ( 10.853 6.266 -10.100) 16.095 6.853 ( -19.443 -11.225 9.438) 24.354 6.936 ( -28.115 -16.232 11.355) 34.393 8.090 ( 1.994 1.152 2.156) 3.155 8.184 ( 1.928 1.113 -2.026) 3.010 8.233 ( 10.333 5.966 2.290) 12.149 8.266 ( 8.169 4.716 -0.331) 9.439 10.489 ( -7.770 -4.486 0.357) 8.979 10.501 ( -7.346 -4.241 -0.211) 8.485 10.572 ( -1.130 -0.653 0.077) 1.308 10.576 ( -1.082 -0.625 -0.072) 1.251 11.254 ( 3.019 1.743 3.286) 4.791 11.437 ( -2.218 -1.281 -4.407) 5.097 12.423 ( -10.223 -5.902 3.261) 12.246 12.461 ( -8.839 -5.103 0.513) 10.220 ======================= Grid point 309 (36/99) ======================= q-point: ( 0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.451 ( 24.996 14.431 15.841) 32.924 1.569 ( 27.745 16.019 11.841) 34.156 2.104 ( 22.627 13.064 -12.607) 29.010 2.245 ( 7.619 4.399 -23.605) 25.192 2.568 ( 46.357 26.764 10.962) 54.639 2.863 ( 29.300 16.916 2.422) 33.919 4.034 ( 3.491 2.016 8.870) 9.743 4.371 ( 4.290 2.477 -6.567) 8.226 4.560 ( 19.698 11.372 1.505) 22.795 4.748 ( 11.133 6.427 -5.595) 14.020 6.470 ( -11.512 -6.646 2.907) 13.607 6.500 ( -13.511 -7.800 1.587) 15.681 8.156 ( 3.533 2.040 2.123) 4.598 8.248 ( 3.519 2.032 -2.005) 4.531 8.498 ( 12.208 7.048 1.286) 14.155 8.547 ( 15.161 8.753 -0.725) 17.522 10.262 ( -11.258 -6.500 0.492) 13.009 10.283 ( -10.479 -6.050 -0.441) 12.108 10.532 ( -2.328 -1.344 0.182) 2.695 10.540 ( -2.004 -1.157 -0.173) 2.321 11.332 ( 3.072 1.774 1.461) 3.836 11.413 ( -0.184 -0.106 -2.060) 2.071 12.149 ( -14.014 -8.091 1.373) 16.240 12.194 ( -13.891 -8.020 -0.672) 16.054 ======================= Grid point 310 (37/99) ======================= q-point: ( 0.18 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.098 ( 30.017 17.330 5.541) 35.101 2.188 ( 25.198 14.548 9.112) 30.489 2.455 ( 13.525 7.809 -11.299) 19.276 2.642 ( 23.040 13.302 -11.841) 29.120 3.535 ( 33.958 19.606 7.812) 39.982 3.674 ( 39.439 22.770 2.058) 45.587 4.130 ( 4.744 2.739 9.923) 11.334 4.489 ( 5.880 3.395 -6.788) 9.600 4.996 ( 14.302 8.257 -3.141) 16.810 5.052 ( 18.254 10.539 -3.304) 21.335 6.241 ( -8.802 -5.082 3.242) 10.668 6.342 ( -0.684 -0.395 -1.009) 1.281 8.249 ( 4.350 2.511 2.148) 5.463 8.343 ( 4.507 2.602 -2.048) 5.592 8.804 ( 13.797 7.966 2.477) 16.123 8.913 ( 15.731 9.082 -2.340) 18.314 9.996 ( -11.087 -6.401 1.140) 12.853 10.045 ( -9.688 -5.593 -1.058) 11.237 10.466 ( -3.283 -1.895 0.393) 3.811 10.483 ( -2.827 -1.632 -0.373) 3.285 11.380 ( 0.817 0.472 0.505) 1.070 11.409 ( -0.428 -0.247 -0.746) 0.895 11.774 ( -18.040 -10.416 1.294) 20.871 11.827 ( -17.526 -10.119 -1.065) 20.265 ======================= Grid point 311 (38/99) ======================= q-point: ( 0.24 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.723 ( 20.688 11.944 7.850) 25.145 2.795 ( 28.471 16.438 1.457) 32.908 2.908 ( 25.966 14.992 -3.729) 30.214 3.147 ( 20.033 11.566 -12.269) 26.184 4.201 ( 24.547 14.172 8.291) 29.533 4.250 ( 5.559 3.209 11.514) 13.182 4.537 ( 32.363 18.685 -6.041) 37.855 4.638 ( 6.839 3.948 -7.019) 10.566 5.303 ( 14.281 8.245 2.008) 16.613 5.509 ( 19.301 11.143 -4.702) 22.777 6.077 ( -5.446 -3.144 8.156) 10.298 6.392 ( 3.815 2.203 -6.078) 7.506 8.352 ( 4.435 2.560 2.265) 5.600 8.451 ( 4.755 2.746 -2.185) 5.910 9.115 ( 12.543 7.242 3.237) 14.841 9.251 ( 12.931 7.466 -2.835) 15.198 9.771 ( -7.882 -4.551 1.765) 9.271 9.847 ( -7.087 -4.092 -1.661) 8.350 10.383 ( -3.804 -2.196 0.655) 4.442 10.411 ( -3.300 -1.905 -0.615) 3.860 11.318 ( -17.416 -10.055 0.418) 20.114 11.348 ( -7.349 -4.243 -0.799) 8.523 11.400 ( -5.917 -3.416 0.268) 6.837 11.411 ( -12.022 -6.941 0.104) 13.882 ======================= Grid point 312 (39/99) ======================= q-point: ( 0.29 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.141 ( 15.270 8.816 7.172) 19.035 3.427 ( 27.430 15.837 3.208) 31.835 3.557 ( 15.121 8.730 -13.512) 22.078 3.588 ( 30.004 17.323 -4.067) 34.884 4.384 ( 5.860 3.384 13.485) 15.088 4.685 ( 17.409 10.051 7.077) 21.312 4.799 ( 6.873 3.968 -7.184) 10.705 5.093 ( 15.545 8.975 -13.271) 22.323 5.701 ( 18.194 10.504 5.147) 21.629 5.909 ( 13.812 7.975 0.127) 15.950 5.998 ( 0.927 0.535 10.334) 10.389 6.476 ( 2.883 1.665 -9.067) 9.659 8.450 ( 3.933 2.271 2.438) 5.154 8.558 ( 4.310 2.488 -2.385) 5.518 9.356 ( 7.476 4.316 2.886) 9.102 9.481 ( 6.056 3.496 -2.745) 7.512 9.648 ( -2.398 -1.385 1.981) 3.405 9.726 ( -3.159 -1.824 -1.500) 3.944 10.295 ( -3.689 -2.130 0.928) 4.359 10.335 ( -3.213 -1.855 -0.856) 3.808 10.890 ( -16.882 -9.747 1.279) 19.535 10.959 ( -17.004 -9.817 -1.893) 19.725 11.283 ( -4.573 -2.640 1.624) 5.525 11.342 ( -3.387 -1.956 -1.086) 4.059 ======================= Grid point 313 (40/99) ======================= q-point: ( 0.35 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.432 ( 9.962 5.752 6.743) 13.334 3.844 ( 9.725 5.615 -14.707) 18.504 4.062 ( 26.730 15.433 3.513) 31.065 4.239 ( 25.299 14.606 -4.559) 29.566 4.515 ( 5.308 3.065 15.124) 16.319 4.948 ( 5.754 3.322 -7.247) 9.832 5.013 ( 10.948 6.321 5.880) 13.942 5.346 ( 8.130 4.694 -11.317) 14.704 5.839 ( -1.240 -0.716 10.572) 10.669 6.177 ( 6.194 3.576 -6.336) 9.555 6.267 ( 17.332 10.007 6.934) 21.180 6.531 ( 3.028 1.748 -4.796) 5.935 8.531 ( 3.028 1.748 2.609) 4.363 8.647 ( 3.354 1.936 -2.587) 4.657 9.429 ( -1.530 -0.884 0.856) 1.963 9.501 ( -3.981 -2.299 -2.427) 5.199 9.655 ( 2.204 1.272 1.906) 3.179 9.696 ( 0.017 0.010 0.052) 0.056 10.217 ( -2.928 -1.690 1.171) 3.578 10.267 ( -2.551 -1.473 -1.061) 3.131 10.588 ( -8.518 -4.918 1.022) 9.889 10.648 ( -8.709 -5.028 -1.706) 10.200 11.164 ( -5.519 -3.186 2.093) 6.708 11.246 ( -4.643 -2.680 -1.652) 5.610 ======================= Grid point 314 (41/99) ======================= q-point: ( 0.41 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.609 ( 5.436 3.138 6.467) 9.012 4.014 ( 5.145 2.971 -15.180) 16.301 4.621 ( 3.630 2.096 15.852) 16.397 4.632 ( 21.516 12.422 1.402) 24.884 4.721 ( 15.570 8.989 -2.944) 18.218 5.059 ( 3.705 2.139 -7.249) 8.417 5.196 ( 4.867 2.810 6.340) 8.472 5.507 ( 5.623 3.247 -9.745) 11.710 5.839 ( 2.271 1.311 9.819) 10.163 6.203 ( -2.557 -1.476 -9.634) 10.076 6.502 ( 2.921 1.686 7.614) 8.328 6.704 ( 10.327 5.962 -2.796) 12.247 8.588 ( 1.890 1.091 2.736) 3.499 8.711 ( 2.100 1.213 -2.744) 3.662 9.284 ( -9.373 -5.412 1.370) 10.909 9.365 ( -6.479 -3.740 -2.280) 7.820 9.703 ( 1.424 0.822 1.119) 1.989 9.736 ( 3.424 1.977 -0.265) 3.962 10.162 ( -1.787 -1.032 1.350) 2.466 10.219 ( -1.554 -0.897 -1.202) 2.160 10.481 ( -1.560 -0.901 1.407) 2.286 10.554 ( -0.742 -0.428 -1.872) 2.059 11.040 ( -4.852 -2.801 2.489) 6.130 11.139 ( -4.294 -2.479 -2.004) 5.348 ======================= Grid point 315 (42/99) ======================= q-point: ( 0.47 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.690 ( 1.705 0.984 6.331) 6.630 4.091 ( 1.584 0.914 -15.213) 15.322 4.678 ( 1.261 0.728 16.005) 16.071 4.954 ( 4.831 2.789 0.733) 5.626 5.008 ( 9.406 5.430 -1.686) 10.991 5.117 ( 1.257 0.726 -7.242) 7.386 5.251 ( 0.610 0.352 6.215) 6.255 5.586 ( 1.082 0.625 -10.356) 10.431 5.941 ( 5.006 2.890 5.245) 7.805 6.125 ( -3.278 -1.892 -3.539) 5.182 6.515 ( -0.565 -0.326 9.924) 9.945 6.874 ( 3.711 2.143 -6.892) 8.116 8.618 ( 0.640 0.370 2.801) 2.897 8.744 ( 0.712 0.411 -2.828) 2.945 9.102 ( -4.740 -2.737 3.218) 6.349 9.243 ( -3.125 -1.804 -3.093) 4.752 9.731 ( 0.790 0.456 1.573) 1.818 9.805 ( 1.859 1.073 -1.730) 2.757 10.135 ( -0.585 -0.338 1.442) 1.593 10.195 ( -0.507 -0.293 -1.273) 1.401 10.473 ( 0.172 0.099 1.855) 1.865 10.558 ( 0.397 0.229 -2.027) 2.078 10.956 ( -2.027 -1.170 2.754) 3.615 11.064 ( -1.817 -1.049 -2.169) 3.017 ======================= Grid point 325 (43/99) ======================= q-point: ( 0.06 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( 13.078 22.652 19.157) 32.421 1.423 ( 17.100 29.618 12.621) 36.454 1.963 ( 13.327 23.082 -9.850) 28.415 2.179 ( 7.044 12.201 -24.589) 28.339 2.284 ( 26.638 46.139 10.826) 54.366 2.692 ( 11.663 20.201 -1.053) 23.350 4.019 ( 2.100 3.638 8.644) 9.611 4.346 ( 2.317 4.013 -6.261) 7.789 4.437 ( 10.814 18.731 3.027) 21.839 4.678 ( 6.102 10.569 -6.628) 13.887 6.551 ( -8.424 -14.591 4.060) 17.330 6.589 ( -9.030 -15.641 2.528) 18.237 8.140 ( 2.053 3.555 1.983) 4.559 8.224 ( 1.781 3.084 -1.749) 3.968 8.426 ( 6.360 11.016 0.815) 12.747 8.453 ( 8.352 14.466 -0.039) 16.704 10.333 ( -5.916 -10.246 0.193) 11.833 10.340 ( -6.333 -10.969 -0.110) 12.667 10.550 ( -1.033 -1.790 0.013) 2.067 10.551 ( -0.918 -1.591 -0.025) 1.837 11.311 ( 1.930 3.342 1.812) 4.264 11.414 ( -0.340 -0.589 -2.626) 2.713 12.232 ( -7.354 -12.737 1.601) 14.795 12.276 ( -7.328 -12.692 -0.486) 14.664 ======================= Grid point 326 (44/99) ======================= q-point: ( 0.12 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.844 ( 21.898 24.217 7.756) 33.558 2.031 ( 18.609 27.389 8.698) 34.236 2.351 ( 7.491 8.150 -15.108) 18.729 2.481 ( 17.815 23.273 -10.022) 30.975 3.228 ( 30.095 35.651 6.189) 47.064 3.313 ( 28.471 26.517 4.503) 39.167 4.113 ( 3.123 5.880 9.343) 11.473 4.446 ( 4.021 4.949 -6.424) 9.052 4.852 ( 15.057 16.867 -2.146) 22.712 4.916 ( 9.538 9.980 -4.126) 14.408 6.318 ( -7.844 -9.103 2.147) 12.207 6.359 ( -2.896 -3.560 0.538) 4.620 8.225 ( 2.861 4.684 1.803) 5.777 8.305 ( 3.447 3.718 -1.750) 5.364 8.687 ( 10.260 11.410 2.119) 15.490 8.780 ( 12.079 13.767 -1.963) 18.419 10.090 ( -9.067 -10.089 0.564) 13.576 10.113 ( -7.246 -10.070 -0.458) 12.414 10.502 ( -2.444 -1.721 0.177) 2.994 10.510 ( -1.913 -1.751 -0.193) 2.600 11.368 ( 1.408 1.534 0.728) 2.206 11.408 ( -0.152 -0.521 -1.014) 1.150 11.917 ( -12.731 -14.714 1.225) 19.496 11.966 ( -12.418 -14.358 -0.959) 19.007 ======================= Grid point 327 (45/99) ======================= q-point: ( 0.18 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.502 ( 24.603 22.665 1.120) 33.470 2.597 ( 18.569 22.510 3.811) 29.429 2.685 ( 15.898 17.378 -1.450) 23.597 3.016 ( 16.263 23.013 -10.023) 29.909 3.934 ( 23.849 19.204 8.149) 31.685 4.143 ( 26.316 18.964 0.169) 32.438 4.264 ( 9.923 14.038 7.649) 18.816 4.582 ( 5.349 5.744 -6.676) 10.304 5.176 ( 10.702 10.006 -0.924) 14.680 5.310 ( 17.478 14.311 -4.681) 23.070 6.129 ( -5.469 -5.743 6.423) 10.206 6.358 ( 2.418 2.010 -4.041) 5.120 8.328 ( 3.090 5.296 1.840) 6.402 8.412 ( 4.026 4.385 -1.887) 6.245 8.990 ( 11.428 10.233 3.100) 15.650 9.122 ( 12.095 11.217 -2.782) 16.729 9.846 ( -7.902 -8.068 1.279) 11.366 9.900 ( -6.212 -8.310 -1.129) 10.436 10.432 ( -3.580 -1.535 0.400) 3.916 10.451 ( -2.928 -1.604 -0.409) 3.364 11.374 ( -1.526 -1.615 0.113) 2.225 11.391 ( -0.889 -1.824 -0.740) 2.160 11.512 ( -15.506 -15.018 1.682) 21.652 11.571 ( -15.455 -14.980 -1.070) 21.550 ======================= Grid point 328 (46/99) ======================= q-point: ( 0.24 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.050 ( 14.652 19.855 3.831) 24.972 3.176 ( 19.700 20.826 5.073) 29.112 3.240 ( 27.364 18.314 -4.766) 33.270 3.494 ( 12.812 22.039 -9.674) 27.267 4.364 ( 4.042 8.177 10.646) 14.019 4.471 ( 18.998 12.142 8.042) 23.938 4.742 ( 6.375 6.742 -7.052) 11.654 4.875 ( 21.708 13.818 -11.149) 28.044 5.508 ( 15.804 12.110 5.150) 20.565 5.736 ( 16.061 11.095 -3.710) 19.870 6.007 ( -2.949 -3.665 11.412) 12.343 6.438 ( 3.306 2.040 -8.370) 9.227 8.435 ( 2.703 5.626 2.024) 6.562 8.527 ( 3.675 4.834 -2.073) 6.416 9.265 ( 9.227 7.273 3.246) 12.189 9.400 ( 8.573 6.810 -2.815) 11.305 9.673 ( -4.020 -4.778 1.684) 6.467 9.743 ( -3.329 -5.875 -1.417) 6.899 10.350 ( -4.184 -1.163 0.658) 4.392 10.379 ( -3.466 -1.261 -0.649) 3.745 11.061 ( -16.284 -14.386 1.203) 21.762 11.128 ( -15.963 -14.232 -1.951) 21.475 11.318 ( -3.345 -3.725 1.435) 5.208 11.363 ( -1.955 -2.720 -0.732) 3.429 ======================= Grid point 329 (47/99) ======================= q-point: ( 0.29 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.421 ( 6.317 18.583 5.722) 20.444 3.738 ( 18.696 13.890 -4.114) 23.651 3.806 ( 18.695 17.614 -3.605) 25.937 3.979 ( 20.798 19.842 -3.822) 28.998 4.509 ( 3.014 8.776 11.291) 14.614 4.826 ( 11.227 4.286 1.545) 12.117 4.947 ( 8.039 10.457 -2.451) 13.416 5.235 ( 10.837 5.634 -12.125) 17.210 5.833 ( 2.500 0.861 7.469) 7.924 6.051 ( 15.350 8.498 10.538) 20.466 6.076 ( 11.130 5.421 -2.635) 12.658 6.493 ( 2.149 -0.220 -8.152) 8.433 8.532 ( 1.721 5.850 2.243) 6.498 8.632 ( 2.633 5.010 -2.236) 6.086 9.422 ( 2.581 1.802 1.612) 3.537 9.517 ( 0.272 -0.528 -2.730) 2.794 9.622 ( 1.336 -1.122 1.956) 2.622 9.675 ( 0.433 -3.051 -0.293) 3.095 10.269 ( -4.004 -0.544 0.937) 4.148 10.310 ( -3.320 -0.609 -0.888) 3.490 10.688 ( -11.162 -9.780 1.081) 14.880 10.750 ( -11.575 -10.526 -1.717) 15.739 11.209 ( -4.325 -4.787 1.898) 6.725 11.282 ( -3.395 -3.988 -1.445) 5.433 ======================= Grid point 330 (48/99) ======================= q-point: ( 0.35 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.655 ( 0.923 16.080 5.841) 17.133 4.017 ( 3.837 11.435 -13.295) 17.951 4.361 ( 21.667 13.205 3.947) 25.679 4.498 ( 18.283 11.157 0.714) 21.430 4.653 ( 3.821 10.045 7.448) 13.076 4.996 ( 6.004 2.348 -4.956) 8.132 5.174 ( 5.069 8.940 3.678) 10.915 5.439 ( 7.341 5.157 -8.943) 12.668 5.812 ( 0.313 -1.851 10.808) 10.969 6.203 ( 1.231 -0.998 -9.132) 9.269 6.414 ( 10.772 3.763 5.376) 12.613 6.563 ( 8.609 1.473 -1.512) 8.864 8.609 ( 0.321 6.036 2.422) 6.512 8.716 ( 1.153 4.966 -2.322) 5.602 9.376 ( -6.733 -4.695 0.274) 8.213 9.424 ( -5.443 -5.066 -1.944) 7.686 9.657 ( 2.788 -1.753 1.265) 3.528 9.679 ( 3.259 -1.070 0.406) 3.454 10.205 ( -3.168 0.428 1.212) 3.419 10.256 ( -2.653 0.458 -1.091) 2.905 10.497 ( -3.269 -4.104 1.090) 5.358 10.559 ( -2.311 -3.789 -1.679) 4.745 11.081 ( -4.379 -5.028 2.333) 7.064 11.174 ( -3.795 -4.486 -1.892) 6.173 ======================= Grid point 331 (49/99) ======================= q-point: ( 0.41 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.784 ( -3.300 13.888 5.763) 15.394 4.144 ( -1.050 9.737 -13.527) 16.700 4.643 ( 4.408 1.663 12.578) 13.431 4.848 ( 10.114 3.430 -1.333) 10.762 4.905 ( 11.754 12.237 0.537) 16.976 5.100 ( 3.224 2.586 -5.819) 7.138 5.282 ( -0.771 5.317 6.026) 8.073 5.582 ( 2.521 4.432 -8.704) 10.088 5.860 ( 5.865 0.792 7.646) 9.669 6.151 ( -2.618 -3.313 -7.426) 8.543 6.490 ( 1.523 -2.809 8.911) 9.466 6.769 ( 9.330 0.279 -4.890) 10.537 8.663 ( -1.352 6.315 2.529) 6.935 8.769 ( -0.597 4.519 -2.132) 5.032 9.170 ( -7.643 -5.569 1.903) 9.646 9.274 ( -4.758 -5.196 -2.698) 7.545 9.683 ( 2.993 -2.741 1.466) 4.315 9.745 ( 4.351 -1.255 -1.257) 4.699 10.169 ( -2.183 1.708 1.399) 3.105 10.228 ( -1.962 1.739 -1.208) 2.887 10.457 ( 0.716 -1.569 1.708) 2.428 10.538 ( 1.248 -1.271 -1.948) 2.640 10.970 ( -2.609 -3.992 2.636) 5.449 11.075 ( -2.292 -3.803 -2.116) 4.919 ======================= Grid point 332 (50/99) ======================= q-point: ( 0.47 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.824 ( -6.881 11.919 5.722) 14.904 4.183 ( -4.599 7.966 -13.510) 16.344 4.683 ( 0.011 -0.019 13.254) 13.254 4.941 ( 2.025 -3.507 -0.108) 4.051 5.101 ( -1.900 3.291 -1.921) 4.258 5.145 ( -0.874 1.513 -5.199) 5.485 5.290 ( -2.174 3.766 6.033) 7.437 5.614 ( -1.343 2.325 -9.802) 10.163 5.955 ( 1.203 -2.083 3.983) 4.653 6.093 ( 0.400 -0.692 -1.063) 1.330 6.478 ( 1.821 -3.155 9.483) 10.159 6.852 ( 2.456 -4.254 -7.468) 8.939 8.685 ( -3.525 6.106 2.535) 7.492 8.785 ( -1.979 3.428 -1.657) 4.291 9.068 ( 0.226 -0.392 2.484) 2.525 9.200 ( 1.389 -2.406 -3.141) 4.194 9.697 ( 2.095 -3.629 1.716) 4.529 9.780 ( 1.942 -3.364 -1.977) 4.359 10.160 ( -1.489 2.580 1.441) 3.309 10.220 ( -1.453 2.517 -1.236) 3.159 10.460 ( 0.860 -1.490 1.918) 2.576 10.545 ( 0.866 -1.500 -2.026) 2.665 10.925 ( 1.054 -1.825 2.758) 3.471 11.034 ( 1.115 -1.931 -2.175) 3.115 ======================= Grid point 344 (51/99) ======================= q-point: ( 0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.396 ( 17.285 29.938 1.027) 34.585 2.534 ( 11.570 20.040 -4.274) 23.531 2.668 ( 14.606 25.299 5.286) 29.687 2.997 ( 15.542 26.919 -8.107) 32.124 3.815 ( 14.632 25.343 7.693) 30.257 3.973 ( 19.385 33.575 -1.153) 38.786 4.269 ( 5.949 10.303 9.276) 15.086 4.565 ( 3.925 6.798 -6.330) 10.084 5.134 ( 6.959 12.054 -2.066) 14.071 5.221 ( 11.071 19.175 -4.531) 22.600 6.148 ( -4.346 -7.527 5.995) 10.559 6.347 ( 1.158 2.006 -3.275) 4.011 8.333 ( 3.337 5.779 1.360) 6.811 8.398 ( 3.175 5.500 -1.551) 6.537 8.940 ( 7.647 13.245 3.097) 15.604 9.071 ( 8.394 14.538 -2.772) 17.015 9.877 ( -6.086 -10.542 0.777) 12.197 9.908 ( -5.677 -9.834 -0.589) 11.370 10.459 ( -1.488 -2.577 0.221) 2.984 10.470 ( -1.318 -2.284 -0.259) 2.650 11.382 ( -0.318 -0.551 -0.235) 0.678 11.383 ( -1.274 -2.206 -0.208) 2.556 11.573 ( -10.968 -18.997 1.523) 21.989 11.631 ( -10.742 -18.605 -1.110) 21.512 ======================= Grid point 345 (52/99) ======================= q-point: ( 0.18 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.963 ( 15.876 21.608 -1.371) 26.848 3.024 ( 21.413 24.858 -3.426) 32.987 3.190 ( 12.451 27.870 8.327) 31.640 3.523 ( 13.343 26.452 -7.482) 30.557 4.286 ( 15.216 15.592 8.159) 23.264 4.393 ( 6.120 11.204 7.326) 14.719 4.668 ( 17.259 19.157 -7.611) 26.885 4.723 ( 6.429 8.751 -6.832) 12.829 5.407 ( 10.500 13.294 3.074) 17.217 5.606 ( 12.877 14.709 -4.237) 20.004 6.018 ( -3.315 -5.143 11.081) 12.658 6.410 ( 2.415 2.685 -7.518) 8.341 8.451 ( 3.017 6.683 1.366) 7.458 8.520 ( 3.753 6.309 -1.659) 7.526 9.198 ( 7.985 9.992 3.407) 13.237 9.339 ( 7.611 9.747 -2.907) 12.704 9.691 ( -4.653 -6.892 1.111) 8.390 9.734 ( -3.832 -7.700 -0.801) 8.638 10.399 ( -2.746 -1.881 0.398) 3.352 10.418 ( -2.309 -1.691 -0.438) 2.895 11.156 ( -13.251 -18.048 1.044) 22.414 11.219 ( -12.600 -17.262 -2.036) 21.468 11.331 ( -3.194 -4.869 1.316) 5.970 11.363 ( -1.496 -2.903 -0.378) 3.288 ======================= Grid point 346 (53/99) ======================= q-point: ( 0.24 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.473 ( 15.929 21.533 0.248) 26.785 3.605 ( 15.418 21.599 -1.478) 26.578 3.668 ( 15.424 23.904 4.601) 28.818 3.978 ( 9.322 25.031 -6.070) 27.392 4.559 ( 3.396 10.415 6.360) 12.667 4.672 ( 12.619 7.995 6.230) 16.185 4.921 ( 7.190 11.078 -5.961) 14.490 5.088 ( 13.288 8.095 -12.518) 19.970 5.757 ( 11.404 10.350 4.881) 16.156 5.934 ( 7.596 5.782 6.443) 11.517 5.952 ( 5.678 2.232 6.287) 8.760 6.458 ( 1.343 -0.304 -9.364) 9.465 8.569 ( 2.243 7.401 1.691) 7.916 8.647 ( 2.952 7.217 -1.825) 8.008 9.387 ( 4.467 4.319 2.062) 6.547 9.495 ( 2.392 1.644 -2.898) 4.101 9.595 ( -0.554 -2.641 1.544) 3.109 9.634 ( -0.362 -4.382 -0.012) 4.397 10.330 ( -3.418 -0.996 0.648) 3.619 10.359 ( -2.843 -0.813 -0.673) 3.032 10.768 ( -11.460 -13.984 1.056) 18.110 10.828 ( -11.924 -14.993 -1.678) 19.230 11.223 ( -3.626 -5.712 1.751) 6.989 11.290 ( -2.640 -4.582 -1.280) 5.441 ======================= Grid point 347 (54/99) ======================= q-point: ( 0.29 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.852 ( 1.819 23.341 2.958) 23.598 4.036 ( 11.449 15.993 -4.077) 20.087 4.176 ( 17.536 18.089 1.303) 25.228 4.369 ( 10.606 18.637 -0.925) 21.464 4.704 ( 2.173 9.655 3.286) 10.428 4.906 ( 7.914 4.076 -1.143) 8.975 5.173 ( 7.332 11.651 -0.503) 13.775 5.351 ( 9.678 6.757 -7.598) 14.037 5.797 ( -1.431 -3.074 10.711) 11.235 6.144 ( 5.167 1.123 -6.132) 8.097 6.226 ( 15.401 7.269 6.553) 18.247 6.464 ( 2.329 -2.496 -4.497) 5.646 8.674 ( 0.967 7.876 2.054) 8.197 8.762 ( 1.310 7.974 -1.889) 8.298 9.419 ( -2.338 -2.215 -0.646) 3.285 9.452 ( -3.867 -5.518 -2.155) 7.074 9.592 ( 1.420 -2.943 1.872) 3.766 9.614 ( 1.940 -2.309 1.035) 3.189 10.267 ( -3.175 0.247 0.973) 3.330 10.309 ( -2.565 0.475 -0.940) 2.773 10.514 ( -5.323 -7.435 0.709) 9.172 10.559 ( -4.447 -7.928 -1.317) 9.185 11.094 ( -3.957 -6.445 2.234) 7.886 11.184 ( -3.363 -5.656 -1.826) 6.829 ======================= Grid point 348 (55/99) ======================= q-point: ( 0.35 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.048 ( -4.872 22.141 4.103) 23.039 4.286 ( 0.672 14.876 -8.239) 17.019 4.570 ( 8.735 8.178 5.061) 12.992 4.702 ( 11.447 7.607 0.127) 13.745 4.862 ( 6.514 10.385 0.494) 12.269 5.058 ( 5.218 4.129 -4.277) 7.910 5.363 ( 1.083 9.749 4.596) 10.832 5.572 ( 6.462 8.061 -4.893) 11.432 5.775 ( 2.755 -1.441 8.101) 8.678 6.148 ( -1.136 -3.897 -9.804) 10.612 6.415 ( 3.323 -3.047 6.515) 7.923 6.577 ( 11.535 -0.842 -1.841) 11.711 8.758 ( -0.411 7.952 2.350) 8.302 8.849 ( -0.917 8.421 -1.630) 8.627 9.242 ( -8.070 -8.002 0.676) 11.385 9.314 ( -6.203 -5.444 -2.531) 8.633 9.590 ( 3.018 -4.414 1.661) 5.599 9.649 ( 4.073 -2.360 -0.843) 4.782 10.230 ( -2.303 1.915 1.311) 3.269 10.283 ( -1.882 2.119 -1.135) 3.052 10.422 ( 0.240 -3.530 1.511) 3.848 10.493 ( 1.292 -2.984 -1.721) 3.679 10.968 ( -2.978 -5.953 2.528) 7.120 11.071 ( -2.754 -5.666 -2.092) 6.638 ======================= Grid point 349 (56/99) ======================= q-point: ( 0.41 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.138 ( -9.296 20.467 4.238) 22.875 4.387 ( -5.278 13.890 -8.707) 17.222 4.685 ( 0.927 2.432 7.668) 8.098 4.847 ( 4.399 -2.452 -0.757) 5.093 5.113 ( 6.614 7.213 -2.974) 10.228 5.160 ( 1.615 3.032 -3.581) 4.962 5.411 ( -4.359 8.011 6.168) 11.010 5.681 ( -1.822 5.211 -6.876) 8.818 5.866 ( 6.622 -0.517 6.254) 9.123 6.093 ( -1.227 -1.676 -3.891) 4.410 6.397 ( 1.787 -6.084 8.244) 10.401 6.713 ( 7.202 -5.689 -6.271) 11.116 8.824 ( -1.034 7.975 2.542) 8.434 8.879 ( -5.068 6.279 0.804) 8.110 9.088 ( -2.208 -1.492 -0.411) 2.697 9.163 ( -3.468 -5.331 -3.036) 7.047 9.600 ( 3.459 -5.285 1.873) 6.589 9.687 ( 3.746 -4.241 -2.033) 6.013 10.222 ( -1.845 3.192 1.484) 3.975 10.281 ( -1.773 3.238 -1.165) 3.871 10.414 ( 1.764 -2.780 1.915) 3.809 10.499 ( 1.987 -2.671 -1.944) 3.855 10.886 ( -0.180 -4.177 2.622) 4.935 10.991 ( -0.066 -4.382 -2.130) 4.873 ======================= Grid point 362 (57/99) ======================= q-point: ( 0.18 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.419 ( 13.930 24.128 0.581) 27.866 3.547 ( 14.935 25.869 -4.954) 30.279 3.721 ( 13.919 24.108 8.422) 29.084 4.042 ( 14.036 24.312 -5.923) 28.691 4.557 ( 6.641 11.502 6.646) 14.851 4.614 ( 6.015 10.418 5.737) 13.328 4.923 ( 6.827 11.825 -6.099) 14.955 4.990 ( 7.406 12.827 -13.171) 19.820 5.704 ( 8.544 14.798 5.230) 17.870 5.881 ( 7.081 12.265 -2.853) 14.446 5.930 ( -1.610 -2.789 15.589) 15.919 6.444 ( 0.189 0.327 -9.515) 9.523 8.588 ( 3.906 6.766 1.520) 7.959 8.661 ( 4.361 7.553 -1.765) 8.898 9.368 ( 3.538 6.128 2.218) 7.415 9.480 ( 1.794 3.107 -3.019) 4.688 9.588 ( -1.692 -2.931 1.209) 3.594 9.612 ( -2.205 -3.818 0.371) 4.425 10.356 ( -1.362 -2.359 0.553) 2.779 10.382 ( -1.095 -1.897 -0.598) 2.271 10.799 ( -9.562 -16.561 1.026) 19.151 10.858 ( -10.162 -17.600 -1.657) 20.391 11.225 ( -3.458 -5.989 1.686) 7.118 11.289 ( -2.634 -4.562 -1.205) 5.404 ======================= Grid point 363 (58/99) ======================= q-point: ( 0.24 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.910 ( 14.718 22.007 0.298) 26.477 4.030 ( 13.041 20.129 -4.838) 24.468 4.145 ( 8.530 22.090 8.561) 25.180 4.464 ( 6.459 22.639 -3.641) 23.823 4.749 ( 4.032 8.378 1.080) 9.360 4.810 ( 7.477 5.687 2.070) 9.620 5.167 ( 6.631 12.900 -4.146) 15.085 5.246 ( 10.502 8.766 -7.857) 15.776 5.797 ( -1.804 -2.846 10.550) 11.075 6.072 ( 6.459 6.124 0.127) 8.902 6.081 ( 9.067 8.272 4.922) 13.223 6.423 ( -0.596 -2.966 -7.210) 7.819 8.718 ( 2.840 7.185 2.215) 8.038 8.812 ( 3.268 8.919 -2.067) 9.722 9.423 ( -0.128 -0.622 -1.305) 1.451 9.451 ( -2.493 -5.117 -2.658) 6.282 9.561 ( -1.204 -3.049 2.411) 4.069 9.573 ( 0.576 -1.206 1.799) 2.241 10.309 ( -1.887 -0.953 0.808) 2.263 10.346 ( -1.467 -0.496 -0.867) 1.775 10.531 ( -6.015 -9.140 0.230) 10.944 10.554 ( -6.307 -11.511 -0.833) 13.152 11.094 ( -3.934 -6.950 2.187) 8.280 11.183 ( -3.318 -5.963 -1.797) 7.057 ======================= Grid point 364 (59/99) ======================= q-point: ( 0.29 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.313 ( 4.543 21.485 0.203) 21.961 4.370 ( 5.564 16.605 -1.084) 17.546 4.498 ( 11.183 13.138 2.290) 17.405 4.708 ( 0.439 14.988 1.224) 15.045 4.871 ( 2.722 6.479 -2.885) 7.597 5.006 ( 7.242 6.799 -1.302) 10.018 5.406 ( 6.134 11.122 0.778) 12.725 5.517 ( 9.321 9.218 -1.430) 13.188 5.749 ( -0.465 -0.438 6.520) 6.551 6.117 ( 0.109 -3.368 -8.686) 9.317 6.319 ( 6.837 1.595 4.046) 8.103 6.403 ( 4.375 -3.205 0.333) 5.434 8.823 ( 1.158 6.183 2.946) 6.946 8.945 ( 1.133 9.570 -2.506) 9.957 9.288 ( -7.103 -8.964 0.443) 11.446 9.367 ( -4.163 -3.304 -3.270) 6.240 9.508 ( 0.715 -4.656 2.337) 5.258 9.573 ( 1.554 -2.407 -0.252) 2.876 10.279 ( -1.484 0.970 1.140) 2.108 10.326 ( -1.012 1.014 -1.160) 1.843 10.388 ( -1.558 -4.935 1.226) 5.318 10.441 ( 0.237 -4.182 -1.267) 4.377 10.959 ( -3.416 -6.815 2.490) 8.020 11.061 ( -3.236 -6.429 -2.116) 7.502 ======================= Grid point 365 (60/99) ======================= q-point: ( 0.35 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.501 ( -5.921 21.275 2.459) 22.220 4.587 ( 1.117 13.963 -2.012) 14.151 4.706 ( 2.341 4.890 0.821) 5.483 4.794 ( -1.556 4.739 1.215) 5.133 5.041 ( 8.331 5.677 -3.816) 10.779 5.164 ( 2.919 6.466 -3.021) 7.711 5.562 ( -0.820 9.936 5.011) 11.159 5.728 ( 7.223 4.250 5.646) 10.105 5.780 ( -0.346 4.414 -2.258) 4.970 6.084 ( 0.897 -1.423 -7.954) 8.130 6.311 ( 0.005 -6.900 6.797) 9.686 6.512 ( 8.395 -5.595 -3.162) 10.573 8.871 ( -0.417 1.681 3.667) 4.055 9.036 ( 0.513 4.167 -3.719) 5.609 9.095 ( -6.759 -0.776 3.139) 7.493 9.249 ( -6.502 0.647 -3.809) 7.563 9.488 ( 2.625 -5.610 2.136) 6.552 9.582 ( 3.032 -4.212 -2.012) 5.567 10.278 ( -0.974 2.750 1.449) 3.258 10.330 ( 0.167 1.058 -0.674) 1.265 10.355 ( 0.630 -2.003 1.454) 2.554 10.429 ( 2.116 -3.506 -1.693) 4.431 10.851 ( -1.451 -5.421 2.473) 6.133 10.954 ( -1.603 -5.798 -2.116) 6.377 ======================= Grid point 366 (61/99) ======================= q-point: ( 0.41 0.18 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.556 ( -10.962 18.987 2.128) 22.028 4.674 ( -7.706 13.347 -3.234) 15.748 4.744 ( -2.391 4.141 3.513) 5.934 4.789 ( 1.070 -1.853 2.470) 3.267 5.153 ( 0.464 -0.803 -4.599) 4.691 5.230 ( -1.220 2.113 -8.021) 8.384 5.600 ( -5.690 9.855 5.133) 12.483 5.788 ( -3.153 5.461 -3.094) 7.024 5.832 ( 1.601 -2.773 8.874) 9.434 6.096 ( -0.816 1.413 -3.387) 3.760 6.262 ( 3.887 -6.733 5.996) 9.818 6.554 ( 5.565 -9.639 -6.338) 12.808 8.863 ( 0.937 -1.623 4.448) 4.827 9.015 ( 2.046 -3.543 0.863) 4.181 9.089 ( -5.455 9.448 -2.134) 11.117 9.188 ( -4.375 7.579 -3.348) 9.369 9.483 ( 3.480 -6.028 2.211) 7.303 9.587 ( 3.080 -5.335 -2.486) 6.643 10.286 ( -1.734 3.003 1.567) 3.805 10.345 ( -1.658 2.871 -1.056) 3.479 10.346 ( 2.253 -3.902 2.033) 4.943 10.431 ( 2.265 -3.924 -1.828) 4.885 10.810 ( 1.872 -3.243 2.330) 4.410 10.907 ( 2.211 -3.829 -2.008) 4.857 ======================= Grid point 381 (62/99) ======================= q-point: ( 0.24 0.24 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.345 ( 11.932 20.667 -0.865) 23.880 4.391 ( 8.830 15.295 -2.832) 17.886 4.507 ( 7.760 13.441 6.685) 16.898 4.845 ( 7.185 12.446 -6.964) 15.970 4.891 ( 2.699 4.674 1.526) 5.609 4.934 ( 6.196 10.732 3.241) 12.809 5.412 ( 5.916 10.246 -2.730) 12.142 5.459 ( 7.248 12.553 -1.552) 14.578 5.756 ( 0.023 0.039 6.485) 6.485 6.096 ( -1.060 -1.836 -6.808) 7.131 6.255 ( 3.931 6.809 4.574) 9.096 6.357 ( -1.928 -3.339 -0.748) 3.928 8.844 ( 2.778 4.812 3.307) 6.467 8.985 ( 4.235 7.336 -2.994) 8.984 9.306 ( -4.961 -8.593 0.027) 9.923 9.384 ( -1.594 -2.760 -3.806) 4.965 9.479 ( -2.256 -3.907 2.964) 5.398 9.549 ( -0.968 -1.677 0.261) 1.954 10.297 ( -0.088 -0.153 1.016) 1.031 10.338 ( -0.544 -0.942 -1.151) 1.584 10.380 ( -2.619 -4.536 0.914) 5.317 10.415 ( -2.014 -3.488 -0.887) 4.124 10.954 ( -3.940 -6.824 2.486) 8.263 11.057 ( -3.706 -6.419 -2.134) 7.713 ======================= Grid point 382 (63/99) ======================= q-point: ( 0.29 0.24 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.614 ( 4.256 6.645 0.065) 7.891 4.698 ( 4.937 8.743 -1.706) 10.185 4.711 ( 4.357 16.502 1.865) 17.169 4.965 ( 4.029 2.725 -0.984) 4.962 4.994 ( -3.556 13.844 -0.422) 14.299 5.182 ( 6.138 10.393 1.072) 12.118 5.571 ( 4.650 3.913 0.398) 6.090 5.692 ( 5.405 8.530 6.783) 12.165 5.828 ( 3.118 7.931 -5.040) 9.901 6.048 ( -0.100 -2.506 -6.604) 7.064 6.273 ( -2.532 -5.287 3.930) 7.057 6.351 ( 4.194 -2.642 0.499) 4.982 8.889 ( -0.718 -0.140 3.280) 3.360 9.011 ( -2.628 -6.899 -1.696) 7.575 9.226 ( -0.777 6.934 0.815) 7.024 9.341 ( -1.949 1.610 -3.996) 4.728 9.414 ( -0.383 -4.574 2.537) 5.244 9.514 ( 0.057 -3.246 -1.765) 3.695 10.288 ( -0.277 -3.626 1.390) 3.893 10.307 ( 0.329 1.606 1.078) 1.962 10.369 ( -0.025 -0.764 -0.968) 1.233 10.374 ( 0.493 -0.246 -0.790) 0.963 10.831 ( -2.636 -5.635 2.415) 6.674 10.933 ( -2.955 -6.138 -2.146) 7.142 ======================= Grid point 383 (64/99) ======================= q-point: ( 0.35 0.24 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 578 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.690 ( 1.608 0.049 1.900) 2.489 4.798 ( -0.166 5.826 -1.104) 5.932 4.885 ( -1.712 12.015 2.535) 12.398 4.968 ( -6.123 6.996 5.595) 10.851 5.152 ( 3.058 11.087 -9.770) 15.091 5.282 ( -3.862 4.614 -8.534) 10.442 5.693 ( 6.066 1.864 7.831) 10.079 5.814 ( 0.008 7.698 7.472) 10.728 5.902 ( -4.078 3.684 1.028) 5.591 6.084 ( 4.606 -0.703 -4.574) 6.529 6.178 ( -1.507 -3.535 1.547) 4.142 6.362 ( 4.314 -8.860 -4.383) 10.785 8.834 ( -1.323 -3.447 3.090) 4.814 8.918 ( 1.297 -6.628 -0.218) 6.757 9.292 ( -3.729 10.623 -0.729) 11.282 9.344 ( -3.311 6.887 -2.634) 8.083 9.376 ( 1.642 -4.956 2.420) 5.754 9.491 ( 1.805 -4.369 -2.706) 5.447 10.264 ( 1.771 -4.153 1.937) 4.913 10.334 ( 0.692 1.294 0.506) 1.552 10.351 ( 0.604 -2.455 -0.602) 2.599 10.395 ( -0.425 2.041 -0.599) 2.169 10.760 ( -0.041 -3.387 1.866) 3.867 10.845 ( -0.264 -4.887 -1.846) 5.230 ======================= Grid point 399 (65/99) ======================= q-point: ( 0.29 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.672 ( 0.518 0.897 3.546) 3.694 4.835 ( 3.162 5.476 -0.845) 6.379 4.966 ( -0.823 -1.425 2.553) 3.037 4.991 ( 5.203 9.012 -4.987) 11.539 5.244 ( 6.171 10.688 -2.938) 12.687 5.392 ( 4.486 7.769 -5.706) 10.632 5.607 ( 1.632 2.827 7.860) 8.511 5.848 ( 3.395 5.880 6.911) 9.688 5.991 ( -2.974 -5.152 5.681) 8.225 5.995 ( 4.097 7.096 -8.251) 11.628 6.179 ( -1.171 -2.028 -2.010) 3.086 6.277 ( -2.546 -4.410 -2.197) 5.546 8.844 ( -1.853 -3.209 1.500) 3.997 8.855 ( -3.496 -6.056 1.038) 7.069 9.330 ( -1.676 -2.903 2.441) 4.146 9.389 ( 3.734 6.467 -0.910) 7.523 9.412 ( 2.322 4.022 -2.489) 5.269 9.454 ( -1.358 -2.352 -2.556) 3.730 10.222 ( -1.550 -2.684 1.977) 3.676 10.302 ( -1.318 -2.283 -1.722) 3.149 10.360 ( 1.163 2.015 1.749) 2.911 10.410 ( 0.776 1.345 -0.467) 1.621 10.744 ( -1.564 -2.709 1.624) 3.524 10.822 ( -2.712 -4.698 -1.775) 5.707 ======================= Grid point 400 (66/99) ======================= q-point: ( 0.35 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 306 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.679 ( 0.239 -0.413 5.592) 5.612 4.904 ( -2.229 3.861 -0.585) 4.496 4.936 ( 0.399 -0.691 2.328) 2.461 5.073 ( -0.333 0.577 -9.232) 9.256 5.381 ( -5.237 9.071 -5.360) 11.766 5.441 ( -5.024 8.702 -8.628) 13.244 5.704 ( 1.039 -1.799 12.842) 13.009 5.867 ( 1.096 -1.899 11.501) 11.708 5.910 ( 0.451 -0.780 7.975) 8.025 6.084 ( -0.704 1.219 -6.750) 6.895 6.179 ( -0.282 0.489 -4.447) 4.483 6.210 ( 2.277 -3.944 -5.750) 7.335 8.786 ( 0.475 -0.823 1.801) 2.036 8.814 ( 1.966 -3.405 0.609) 3.978 9.298 ( 1.257 -2.177 2.670) 3.667 9.424 ( 1.096 -1.898 -3.028) 3.738 9.457 ( -2.824 4.891 -1.320) 5.800 9.467 ( -2.141 3.708 -1.695) 4.605 10.193 ( 1.317 -2.281 2.063) 3.345 10.275 ( 1.351 -2.340 -1.654) 3.168 10.390 ( -1.124 1.947 1.478) 2.690 10.419 ( -0.074 0.128 0.306) 0.339 10.724 ( 0.130 -0.225 0.512) 0.574 10.764 ( 1.641 -2.843 -1.187) 3.491 ======================= Grid point 614 (67/99) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 66 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.066 ( -0.000 0.000 -25.935) 25.935 1.066 ( 0.000 -0.000 -25.935) 25.935 1.066 ( -0.000 0.000 25.935) 25.935 1.066 ( 0.000 0.000 25.935) 25.935 1.905 ( 0.000 0.000 -47.397) 47.397 1.905 ( 0.000 0.000 47.397) 47.397 4.118 ( -0.000 -0.000 -9.945) 9.945 4.118 ( 0.000 0.000 -9.945) 9.945 4.118 ( -0.000 -0.000 9.945) 9.945 4.118 ( 0.000 -0.000 9.945) 9.945 7.535 ( 0.000 -0.000 -23.084) 23.084 7.535 ( 0.000 -0.000 23.084) 23.084 8.115 ( -0.000 -0.000 -2.981) 2.981 8.115 ( -0.000 0.000 -2.981) 2.981 8.115 ( -0.000 0.000 2.981) 2.981 8.115 ( 0.000 -0.000 2.981) 2.981 10.587 ( -0.000 -0.000 -0.111) 0.111 10.587 ( -0.000 0.000 -0.111) 0.111 10.587 ( 0.000 0.000 0.111) 0.111 10.587 ( 0.000 -0.000 0.111) 0.111 11.359 ( -0.000 -0.000 -7.846) 7.846 11.359 ( 0.000 0.000 7.846) 7.846 12.622 ( 0.000 0.000 -2.869) 2.869 12.622 ( 0.000 -0.000 2.869) 2.869 ======================= Grid point 616 (68/99) ======================= q-point: ( 0.06 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( 18.859 10.888 -21.665) 30.718 1.311 ( 18.859 10.888 21.665) 30.718 1.441 ( 21.291 12.292 -25.244) 35.237 1.441 ( 21.291 12.292 25.243) 35.237 2.061 ( 17.892 10.330 -33.577) 39.424 2.061 ( 17.892 10.330 33.577) 39.424 4.143 ( 2.125 1.227 -10.083) 10.378 4.143 ( 2.125 1.227 10.083) 10.378 4.308 ( 13.051 7.535 -11.036) 18.679 4.308 ( 13.051 7.535 11.036) 18.679 6.998 ( -28.610 -16.518 -4.255) 33.309 6.998 ( -28.610 -16.518 4.255) 33.309 8.138 ( 1.959 1.131 -2.953) 3.719 8.138 ( 1.959 1.131 2.953) 3.719 8.258 ( 9.312 5.376 -0.658) 10.773 8.258 ( 9.312 5.376 0.658) 10.773 10.496 ( -7.569 -4.370 -0.402) 8.749 10.496 ( -7.569 -4.370 0.402) 8.749 10.574 ( -1.106 -0.638 -0.105) 1.281 10.574 ( -1.106 -0.638 0.105) 1.281 11.341 ( 0.159 0.092 -5.924) 5.927 11.341 ( 0.159 0.092 5.924) 5.927 12.461 ( -10.555 -6.094 -0.845) 12.218 12.461 ( -10.555 -6.094 0.845) 12.218 ======================= Grid point 618 (69/99) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.814 ( 14.891 8.597 -23.935) 29.470 1.814 ( 14.891 8.597 23.935) 29.470 1.833 ( 24.570 14.185 -16.661) 32.901 1.833 ( 24.570 14.185 16.661) 32.901 2.780 ( 38.318 22.123 -10.607) 45.499 2.780 ( 38.318 22.123 10.607) 45.499 4.214 ( 4.027 2.325 -10.488) 11.473 4.214 ( 4.027 2.325 10.488) 11.473 4.633 ( 14.596 8.427 -6.366) 18.016 4.633 ( 14.596 8.427 6.366) 18.016 6.510 ( -13.870 -8.008 -0.938) 16.044 6.510 ( -13.870 -8.008 0.938) 16.044 8.203 ( 3.522 2.034 -2.914) 5.004 8.203 ( 3.522 2.034 2.914) 5.004 8.525 ( 13.439 7.759 -1.628) 15.603 8.525 ( 13.439 7.759 1.628) 15.603 10.272 ( -10.873 -6.277 -0.664) 12.572 10.272 ( -10.873 -6.277 0.664) 12.572 10.536 ( -2.165 -1.250 -0.251) 2.512 10.536 ( -2.165 -1.250 0.251) 2.512 11.369 ( 1.613 0.931 -2.580) 3.182 11.369 ( 1.613 0.931 2.580) 3.182 12.175 ( -14.238 -8.221 -1.385) 16.499 12.175 ( -14.238 -8.221 1.385) 16.499 ======================= Grid point 620 (70/99) ======================= q-point: ( 0.18 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.246 ( 22.599 13.048 -10.997) 28.318 2.246 ( 22.599 13.048 10.997) 28.318 2.401 ( 23.757 13.716 -14.087) 30.838 2.401 ( 23.757 13.716 14.087) 30.838 3.658 ( 35.643 20.579 -4.588) 41.412 3.658 ( 35.643 20.579 4.588) 41.412 4.326 ( 5.540 3.198 -11.117) 12.826 4.326 ( 5.540 3.198 11.117) 12.826 4.987 ( 16.222 9.366 -2.504) 18.898 4.987 ( 16.222 9.366 2.504) 18.898 6.304 ( -4.880 -2.817 -3.285) 6.522 6.304 ( -4.880 -2.817 3.285) 6.522 8.296 ( 4.424 2.554 -2.963) 5.905 8.296 ( 4.424 2.554 2.963) 5.905 8.859 ( 14.786 8.537 -3.439) 17.416 8.859 ( 14.786 8.537 3.439) 17.416 10.021 ( -10.379 -5.992 -1.550) 12.084 10.021 ( -10.379 -5.992 1.550) 12.084 10.475 ( -3.051 -1.762 -0.542) 3.564 10.475 ( -3.051 -1.762 0.542) 3.564 11.393 ( 0.182 0.105 -0.901) 0.925 11.393 ( 0.182 0.105 0.901) 0.925 11.802 ( -17.768 -10.258 -1.649) 20.583 11.802 ( -17.768 -10.258 1.649) 20.583 ======================= Grid point 622 (71/99) ======================= q-point: ( 0.24 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.839 ( 27.803 16.052 -3.529) 32.298 2.839 ( 27.803 16.052 3.529) 32.298 2.912 ( 20.000 11.547 -12.975) 26.490 2.912 ( 20.000 11.547 12.975) 26.490 4.379 ( 25.934 14.973 -10.807) 31.837 4.379 ( 25.934 14.973 10.807) 31.837 4.467 ( 6.515 3.762 -11.857) 14.043 4.467 ( 6.515 3.762 11.857) 14.043 5.392 ( 18.616 10.748 -7.237) 22.681 5.392 ( 18.616 10.748 7.237) 22.681 6.246 ( -0.707 -0.408 -9.818) 9.851 6.246 ( -0.707 -0.408 9.818) 9.852 8.402 ( 4.590 2.650 -3.142) 6.161 8.402 ( 4.590 2.650 3.142) 6.161 9.185 ( 12.801 7.391 -4.274) 15.387 9.185 ( 12.801 7.391 4.274) 15.387 9.810 ( -7.477 -4.317 -2.417) 8.966 9.810 ( -7.477 -4.317 2.417) 8.966 10.397 ( -3.546 -2.047 -0.897) 4.192 10.397 ( -3.546 -2.047 0.897) 4.192 11.331 ( -13.073 -7.548 -0.975) 15.127 11.331 ( -13.073 -7.548 0.975) 15.127 11.408 ( -8.283 -4.782 -0.461) 9.576 11.408 ( -8.283 -4.782 0.461) 9.576 ======================= Grid point 624 (72/99) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.318 ( 14.868 8.584 -12.497) 21.235 3.318 ( 14.868 8.584 12.497) 21.235 3.503 ( 28.827 16.643 -5.057) 33.668 3.503 ( 28.827 16.643 5.057) 33.668 4.622 ( 6.677 3.855 -12.484) 14.673 4.622 ( 6.677 3.855 12.484) 14.673 4.859 ( 16.001 9.238 -12.214) 22.148 4.859 ( 16.001 9.238 12.214) 22.148 5.815 ( 16.108 9.300 -7.016) 19.879 5.815 ( 16.108 9.300 7.016) 19.879 6.258 ( 2.235 1.290 -14.860) 15.082 6.258 ( 2.235 1.290 14.860) 15.082 8.504 ( 4.114 2.375 -3.403) 5.844 8.504 ( 4.114 2.375 3.403) 5.844 9.420 ( 6.473 3.737 -3.921) 8.440 9.420 ( 6.473 3.737 3.921) 8.440 9.690 ( -2.506 -1.447 -2.475) 3.807 9.690 ( -2.506 -1.447 2.475) 3.807 10.315 ( -3.442 -1.987 -1.259) 4.169 10.315 ( -3.442 -1.987 1.259) 4.169 10.921 ( -16.926 -9.773 -2.153) 19.663 10.921 ( -16.926 -9.773 2.153) 19.663 11.315 ( -4.030 -2.327 -1.821) 4.997 11.315 ( -4.030 -2.327 1.821) 4.997 ======================= Grid point 626 (73/99) ======================= q-point: ( 0.35 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.601 ( 9.667 5.581 -12.156) 16.503 3.601 ( 9.667 5.581 12.156) 16.503 4.145 ( 25.876 14.940 -5.526) 30.386 4.145 ( 25.876 14.940 5.526) 30.386 4.768 ( 5.700 3.291 -12.803) 14.396 4.768 ( 5.700 3.291 12.803) 14.396 5.155 ( 10.070 5.814 -9.835) 15.230 5.155 ( 10.070 5.814 9.836) 15.230 6.025 ( 1.928 1.113 -10.118) 10.360 6.025 ( 1.928 1.113 10.118) 10.360 6.412 ( 10.439 6.027 -8.308) 14.639 6.412 ( 10.439 6.027 8.308) 14.639 8.589 ( 3.183 1.838 -3.664) 5.190 8.589 ( 3.183 1.838 3.664) 5.190 9.457 ( -2.913 -1.682 -2.257) 4.050 9.457 ( -2.913 -1.682 2.257) 4.050 9.686 ( 1.173 0.677 -1.319) 1.891 9.686 ( 1.173 0.677 1.319) 1.891 10.243 ( -2.730 -1.576 -1.573) 3.523 10.243 ( -2.730 -1.576 1.573) 3.523 10.615 ( -8.624 -4.979 -1.878) 10.134 10.615 ( -8.624 -4.979 1.878) 10.134 11.208 ( -5.083 -2.935 -2.586) 6.414 11.208 ( -5.083 -2.935 2.586) 6.414 ======================= Grid point 628 (74/99) ======================= q-point: ( 0.41 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.772 ( 5.244 3.028 -11.847) 13.305 3.772 ( 5.244 3.028 11.847) 13.305 4.668 ( 18.540 10.704 -2.717) 21.580 4.668 ( 18.540 10.704 2.717) 21.580 4.878 ( 3.710 2.142 -12.871) 13.565 4.878 ( 3.710 2.142 12.871) 13.565 5.337 ( 5.471 3.159 -9.206) 11.165 5.337 ( 5.471 3.159 9.206) 11.166 6.021 ( -0.403 -0.232 -10.659) 10.669 6.021 ( -0.403 -0.232 10.659) 10.670 6.625 ( 6.616 3.820 -5.996) 9.711 6.625 ( 6.616 3.820 5.996) 9.711 8.650 ( 1.989 1.148 -3.862) 4.493 8.650 ( 1.989 1.148 3.862) 4.493 9.319 ( -7.650 -4.417 -2.524) 9.188 9.319 ( -7.650 -4.417 2.524) 9.188 9.724 ( 2.079 1.200 -1.060) 2.624 9.724 ( 2.079 1.200 1.060) 2.624 10.191 ( -1.663 -0.960 -1.797) 2.630 10.191 ( -1.663 -0.960 1.797) 2.630 10.515 ( -1.057 -0.610 -2.272) 2.580 10.515 ( -1.057 -0.610 2.272) 2.580 11.092 ( -4.552 -2.628 -3.107) 6.106 11.092 ( -4.552 -2.628 3.107) 6.106 ======================= Grid point 630 (75/99) ======================= q-point: ( 0.47 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.851 ( 1.640 0.947 -11.664) 11.817 3.851 ( 1.640 0.947 11.664) 11.817 4.937 ( 1.263 0.729 -12.862) 12.945 4.937 ( 1.263 0.729 12.862) 12.945 4.976 ( 7.332 4.233 -1.695) 8.635 4.976 ( 7.332 4.233 1.695) 8.635 5.398 ( 0.314 0.181 -10.060) 10.067 5.398 ( 0.314 0.181 10.060) 10.067 6.040 ( 1.424 0.822 -5.645) 5.880 6.040 ( 1.424 0.822 5.645) 5.880 6.710 ( 1.233 0.712 -11.059) 11.150 6.710 ( 1.233 0.712 11.059) 11.150 8.681 ( 0.674 0.389 -3.965) 4.040 8.681 ( 0.674 0.389 3.965) 4.040 9.173 ( -3.767 -2.175 -4.425) 6.205 9.173 ( -3.767 -2.175 4.425) 6.205 9.767 ( 1.204 0.695 -2.319) 2.703 9.767 ( 1.204 0.695 2.319) 2.703 10.166 ( -0.543 -0.314 -1.910) 2.010 10.166 ( -0.543 -0.314 1.910) 2.010 10.515 ( 0.323 0.186 -2.634) 2.660 10.515 ( 0.323 0.186 2.634) 2.660 11.013 ( -1.905 -1.100 -3.385) 4.036 11.013 ( -1.905 -1.100 3.385) 4.037 ======================= Grid point 650 (76/99) ======================= q-point: ( 0.06 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.669 ( 11.215 19.425 -0.835) 22.446 1.669 ( 11.215 19.426 0.835) 22.446 1.750 ( 11.357 19.671 -8.473) 24.242 1.750 ( 11.357 19.670 8.473) 24.242 2.537 ( 20.449 35.418 -14.495) 43.390 2.537 ( 20.449 35.418 14.495) 43.390 4.195 ( 2.271 3.933 -10.197) 11.163 4.195 ( 2.271 3.933 10.197) 11.163 4.539 ( 8.105 14.038 -7.971) 18.064 4.539 ( 8.105 14.038 7.971) 18.064 6.606 ( -10.054 -17.415 -1.230) 20.147 6.606 ( -10.054 -17.415 1.230) 20.147 8.183 ( 1.895 3.283 -2.643) 4.622 8.183 ( 1.895 3.283 2.643) 4.622 8.444 ( 7.191 12.455 -0.986) 14.415 8.444 ( 7.191 12.455 0.986) 14.415 10.337 ( -6.132 -10.621 -0.233) 12.266 10.337 ( -6.132 -10.621 0.233) 12.266 10.551 ( -0.978 -1.693 -0.027) 1.956 10.551 ( -0.978 -1.693 0.027) 1.956 11.358 ( 0.900 1.559 -3.293) 3.753 11.358 ( 0.900 1.559 3.293) 3.753 12.260 ( -7.602 -13.167 -1.348) 15.264 12.260 ( -7.602 -13.167 1.348) 15.264 ======================= Grid point 652 (77/99) ======================= q-point: ( 0.12 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.042 ( 15.708 15.696 -13.444) 25.959 2.042 ( 15.708 15.696 13.444) 25.959 2.266 ( 17.152 26.112 -12.096) 33.501 2.266 ( 17.152 26.112 12.096) 33.501 3.328 ( 29.069 30.428 -3.443) 42.222 3.328 ( 29.069 30.428 3.443) 42.222 4.295 ( 3.610 5.590 -10.201) 12.180 4.295 ( 3.610 5.590 10.201) 12.180 4.848 ( 11.912 12.729 -2.341) 17.590 4.848 ( 11.912 12.729 2.341) 17.590 6.353 ( -5.598 -6.515 -1.351) 8.695 6.353 ( -5.598 -6.515 1.351) 8.695 8.265 ( 3.136 4.146 -2.498) 5.768 8.265 ( 3.136 4.146 2.498) 5.768 8.735 ( 11.147 12.563 -2.957) 17.054 8.735 ( 11.147 12.563 2.957) 17.054 10.102 ( -8.154 -10.055 -0.722) 12.965 10.102 ( -8.154 -10.055 0.722) 12.965 10.506 ( -2.172 -1.745 -0.264) 2.799 10.506 ( -2.172 -1.745 0.264) 2.799 11.387 ( 0.675 0.555 -1.261) 1.534 11.387 ( 0.675 0.555 1.261) 1.534 11.943 ( -12.624 -14.593 -1.526) 19.356 11.943 ( -12.624 -14.593 1.526) 19.356 ======================= Grid point 654 (78/99) ======================= q-point: ( 0.18 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.551 ( 22.529 18.008 -4.344) 29.168 2.551 ( 22.529 18.008 4.344) 29.168 2.813 ( 15.405 25.405 -11.624) 31.904 2.813 ( 15.405 25.405 11.624) 31.904 4.083 ( 26.843 20.593 -7.085) 34.566 4.083 ( 26.843 20.593 7.085) 34.566 4.428 ( 4.438 6.680 -9.994) 12.814 4.428 ( 4.438 6.680 9.994) 12.814 5.213 ( 15.254 12.988 -4.938) 20.634 5.213 ( 15.254 12.988 4.938) 20.634 6.256 ( -1.589 -1.720 -7.138) 7.512 6.256 ( -1.589 -1.720 7.138) 7.512 8.370 ( 3.586 4.767 -2.636) 6.522 8.370 ( 3.586 4.767 2.636) 6.522 9.058 ( 11.812 10.804 -4.156) 16.539 9.058 ( 11.812 10.804 4.156) 16.539 9.874 ( -7.063 -8.161 -1.702) 10.927 9.874 ( -7.063 -8.161 1.702) 10.927 10.441 ( -3.243 -1.582 -0.575) 3.654 10.441 ( -3.243 -1.582 0.575) 3.654 11.379 ( -1.502 -2.006 -0.530) 2.561 11.379 ( -1.502 -2.006 0.530) 2.561 11.544 ( -15.183 -14.718 -1.805) 21.223 11.544 ( -15.183 -14.718 1.805) 21.223 ======================= Grid point 656 (79/99) ======================= q-point: ( 0.24 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.137 ( 22.250 16.682 -5.763) 28.400 3.137 ( 22.250 16.682 5.763) 28.400 3.313 ( 14.822 24.345 -9.704) 30.109 3.313 ( 14.822 24.345 9.704) 30.109 4.570 ( 5.718 6.546 -11.556) 14.460 4.570 ( 5.718 6.546 11.556) 14.460 4.658 ( 18.725 12.205 -12.159) 25.444 4.658 ( 18.725 12.205 12.159) 25.444 5.629 ( 16.902 12.313 -7.487) 22.211 5.629 ( 16.902 12.313 7.487) 22.211 6.240 ( 0.525 -0.310 -13.308) 13.322 6.240 ( 0.524 -0.310 13.308) 13.322 8.480 ( 3.230 5.178 -2.903) 6.758 8.480 ( 3.230 5.178 2.903) 6.758 9.335 ( 8.829 6.975 -4.248) 12.026 9.335 ( 8.829 6.975 4.248) 12.027 9.710 ( -3.612 -5.215 -2.200) 6.714 9.710 ( -3.612 -5.215 2.200) 6.714 10.365 ( -3.808 -1.226 -0.926) 4.106 10.365 ( -3.808 -1.226 0.926) 4.106 11.090 ( -16.024 -14.234 -2.072) 21.533 11.090 ( -16.024 -14.234 2.072) 21.533 11.345 ( -2.761 -3.316 -1.369) 4.527 11.345 ( -2.761 -3.316 1.369) 4.527 ======================= Grid point 658 (80/99) ======================= q-point: ( 0.29 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.563 ( 8.731 15.859 -10.125) 20.743 3.563 ( 8.731 15.859 10.125) 20.743 3.878 ( 22.996 19.834 -6.379) 31.031 3.878 ( 22.996 19.834 6.379) 31.031 4.718 ( 4.865 5.280 -11.120) 13.236 4.718 ( 4.865 5.280 11.120) 13.236 5.033 ( 12.620 8.585 -9.861) 18.172 5.033 ( 12.620 8.585 9.861) 18.172 5.965 ( 8.262 4.729 -7.216) 11.946 5.965 ( 8.262 4.729 7.216) 11.946 6.296 ( 6.971 2.616 -13.459) 15.381 6.296 ( 6.971 2.616 13.459) 15.381 8.582 ( 2.201 5.428 -3.164) 6.657 8.582 ( 2.201 5.428 3.164) 6.657 9.463 ( 1.008 0.154 -2.963) 3.134 9.463 ( 1.008 0.154 2.963) 3.134 9.657 ( 1.226 -1.652 -1.696) 2.666 9.657 ( 1.226 -1.652 1.696) 2.666 10.290 ( -3.639 -0.586 -1.286) 3.903 10.290 ( -3.639 -0.586 1.286) 3.903 10.716 ( -11.394 -10.173 -1.920) 15.395 10.716 ( -11.394 -10.173 1.920) 15.395 11.248 ( -3.874 -4.403 -2.297) 6.298 11.248 ( -3.874 -4.403 2.297) 6.298 ======================= Grid point 660 (81/99) ======================= q-point: ( 0.35 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.802 ( 1.973 14.202 -10.590) 17.825 3.802 ( 1.973 14.202 10.590) 17.825 4.438 ( 20.606 13.428 -4.766) 25.053 4.438 ( 20.606 13.428 4.766) 25.053 4.844 ( 4.165 4.211 -11.146) 12.622 4.844 ( 4.165 4.211 11.146) 12.622 5.286 ( 7.175 7.665 -8.092) 13.256 5.286 ( 7.175 7.665 8.092) 13.256 6.014 ( -0.212 -2.044 -11.657) 11.836 6.014 ( -0.212 -2.044 11.657) 11.836 6.507 ( 10.251 2.943 -4.668) 11.642 6.507 ( 10.251 2.943 4.668) 11.642 8.663 ( 0.740 5.575 -3.345) 6.543 8.663 ( 0.740 5.575 3.345) 6.543 9.391 ( -5.825 -4.885 -1.508) 7.751 9.391 ( -5.826 -4.885 1.508) 7.751 9.677 ( 2.636 -1.594 -0.714) 3.163 9.677 ( 2.636 -1.594 0.714) 3.163 10.231 ( -2.888 0.452 -1.610) 3.338 10.231 ( -2.888 0.452 1.610) 3.338 10.525 ( -2.730 -3.878 -1.919) 5.116 10.525 ( -2.730 -3.878 1.919) 5.116 11.130 ( -4.075 -4.756 -2.928) 6.914 11.130 ( -4.075 -4.756 2.928) 6.914 ======================= Grid point 662 (82/99) ======================= q-point: ( 0.41 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.929 ( -2.472 12.300 -10.523) 16.375 3.929 ( -2.472 12.300 10.523) 16.375 4.803 ( 10.485 1.870 -4.720) 11.649 4.803 ( 10.485 1.870 4.720) 11.649 4.969 ( 4.722 7.281 -7.221) 11.290 4.969 ( 4.722 7.281 7.221) 11.290 5.421 ( 0.442 5.185 -9.097) 10.480 5.421 ( 0.443 5.185 9.097) 10.480 6.007 ( 2.142 -1.009 -8.631) 8.950 6.007 ( 2.142 -1.009 8.632) 8.950 6.649 ( 5.066 -1.579 -8.458) 9.985 6.649 ( 5.066 -1.579 8.458) 9.985 8.718 ( -0.994 5.712 -3.371) 6.706 8.718 ( -0.994 5.712 3.371) 6.706 9.218 ( -5.914 -5.556 -3.310) 8.763 9.218 ( -5.914 -5.556 3.310) 8.763 9.715 ( 3.444 -2.142 -1.956) 4.503 9.715 ( 3.444 -2.142 1.956) 4.503 10.200 ( -2.072 1.746 -1.831) 3.270 10.200 ( -2.072 1.746 1.831) 3.270 10.496 ( 1.034 -1.355 -2.508) 3.033 10.496 ( 1.034 -1.355 2.508) 3.033 11.026 ( -2.424 -3.893 -3.281) 5.639 11.026 ( -2.424 -3.893 3.281) 5.639 ======================= Grid point 664 (83/99) ======================= q-point: ( 0.47 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.969 ( -6.025 10.435 -10.474) 15.965 3.969 ( -6.025 10.435 10.474) 15.965 4.882 ( 2.254 -3.904 -8.115) 9.283 4.882 ( 2.254 -3.904 8.115) 9.283 5.079 ( -2.021 3.500 -0.573) 4.082 5.079 ( -2.021 3.500 0.573) 4.082 5.434 ( -2.078 3.599 -9.773) 10.620 5.434 ( -2.078 3.599 9.773) 10.620 6.036 ( 0.702 -1.216 -4.630) 4.838 6.036 ( 0.702 -1.216 4.630) 4.838 6.677 ( 2.240 -3.880 -11.637) 12.470 6.677 ( 2.240 -3.880 11.637) 12.470 8.739 ( -3.054 5.289 -3.254) 6.920 8.739 ( -3.054 5.289 3.254) 6.920 9.131 ( 1.127 -1.952 -4.234) 4.797 9.131 ( 1.127 -1.952 4.234) 4.797 9.737 ( 2.015 -3.491 -2.584) 4.788 9.737 ( 2.015 -3.491 2.584) 4.788 10.191 ( -1.485 2.572 -1.889) 3.520 10.191 ( -1.485 2.572 1.889) 3.520 10.502 ( 0.855 -1.481 -2.667) 3.168 10.502 ( 0.855 -1.481 2.667) 3.168 10.982 ( 1.092 -1.891 -3.392) 4.034 10.982 ( 1.092 -1.891 3.392) 4.034 ======================= Grid point 688 (84/99) ======================= q-point: ( 0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.443 ( 13.723 23.769 -4.501) 27.813 2.443 ( 13.723 23.769 4.501) 27.813 2.821 ( 16.179 28.022 -10.611) 34.052 2.821 ( 16.179 28.022 10.611) 34.052 3.937 ( 16.743 28.999 -4.500) 33.786 3.937 ( 16.743 28.999 4.500) 33.786 4.427 ( 4.168 7.219 -8.581) 11.963 4.427 ( 4.168 7.219 8.581) 11.963 5.141 ( 9.521 16.491 -3.266) 19.320 5.141 ( 9.521 16.491 3.266) 19.320 6.262 ( -1.538 -2.663 -6.149) 6.875 6.262 ( -1.538 -2.663 6.149) 6.875 8.364 ( 3.221 5.579 -2.057) 6.762 8.364 ( 3.221 5.579 2.057) 6.762 9.007 ( 8.070 13.978 -4.151) 16.666 9.007 ( 8.070 13.978 4.151) 16.666 9.894 ( -5.870 -10.168 -0.969) 11.781 9.894 ( -5.870 -10.168 0.969) 11.781 10.464 ( -1.405 -2.433 -0.343) 2.831 10.464 ( -1.405 -2.433 0.343) 2.831 11.380 ( -0.917 -1.589 -0.051) 1.835 11.380 ( -0.917 -1.589 0.051) 1.835 11.604 ( -10.735 -18.593 -1.795) 21.545 11.604 ( -10.735 -18.593 1.795) 21.545 ======================= Grid point 690 (85/99) ======================= q-point: ( 0.18 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.969 ( 18.730 23.223 -2.095) 29.909 2.969 ( 18.730 23.223 2.095) 29.909 3.359 ( 12.932 27.812 -10.216) 32.328 3.359 ( 12.932 27.812 10.216) 32.328 4.463 ( 16.487 17.185 -9.339) 25.580 4.463 ( 16.487 17.185 9.339) 25.580 4.576 ( 4.514 7.675 -7.477) 11.627 4.576 ( 4.514 7.675 7.477) 11.627 5.503 ( 12.955 15.534 -6.692) 21.305 5.503 ( 12.955 15.534 6.692) 21.305 6.232 ( -0.314 -0.868 -12.002) 12.037 6.232 ( -0.314 -0.868 12.002) 12.037 8.484 ( 3.420 6.454 -2.153) 7.615 8.484 ( 3.420 6.454 2.153) 7.615 9.271 ( 7.765 9.837 -4.429) 13.292 9.271 ( 7.765 9.837 4.429) 13.292 9.714 ( -4.202 -7.205 -1.359) 8.451 9.714 ( -4.202 -7.205 1.359) 8.451 10.408 ( -2.523 -1.790 -0.593) 3.150 10.408 ( -2.523 -1.790 0.593) 3.150 11.183 ( -12.777 -17.472 -1.905) 21.729 11.183 ( -12.777 -17.472 1.905) 21.729 11.352 ( -2.499 -4.085 -0.922) 4.877 11.352 ( -2.499 -4.085 0.922) 4.877 ======================= Grid point 692 (86/99) ======================= q-point: ( 0.24 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.519 ( 17.433 20.743 -4.649) 27.492 3.519 ( 17.433 20.743 4.649) 27.492 3.828 ( 10.474 26.037 -10.001) 29.793 3.828 ( 10.474 26.037 10.001) 29.793 4.701 ( 3.877 5.940 -7.228) 10.127 4.701 ( 3.877 5.940 7.228) 10.127 4.892 ( 14.504 11.727 -7.641) 20.156 4.892 ( 14.504 11.727 7.641) 20.156 5.859 ( 11.120 9.666 -5.851) 15.853 5.859 ( 11.120 9.666 5.851) 15.853 6.233 ( 1.928 -0.178 -15.504) 15.624 6.233 ( 1.928 -0.178 15.504) 15.624 8.607 ( 2.667 7.331 -2.478) 8.185 8.607 ( 2.667 7.331 2.478) 8.185 9.437 ( 2.981 2.281 -3.340) 5.024 9.437 ( 2.981 2.281 3.340) 5.024 9.622 ( -0.085 -2.864 -1.269) 3.134 9.622 ( -0.085 -2.864 1.269) 3.134 10.344 ( -3.119 -0.910 -0.928) 3.379 10.344 ( -3.119 -0.910 0.928) 3.379 10.795 ( -11.695 -14.498 -1.869) 18.721 10.795 ( -11.695 -14.498 1.869) 18.721 11.259 ( -3.156 -5.179 -2.070) 6.408 11.259 ( -3.156 -5.179 2.070) 6.408 ======================= Grid point 694 (87/99) ======================= q-point: ( 0.29 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.931 ( 5.879 19.987 -5.872) 21.645 3.931 ( 5.879 19.987 5.872) 21.645 4.275 ( 14.600 19.028 -7.467) 25.119 4.275 ( 14.600 19.028 7.467) 25.119 4.819 ( 3.818 4.806 -7.701) 9.848 4.819 ( 3.818 4.806 7.701) 9.848 5.224 ( 10.738 10.642 -5.978) 16.257 5.224 ( 10.738 10.642 5.978) 16.257 5.992 ( 0.462 -1.644 -10.570) 10.707 5.992 ( 0.462 -1.644 10.570) 10.707 6.356 ( 9.531 2.751 -7.373) 12.360 6.356 ( 9.531 2.751 7.373) 12.360 8.719 ( 1.193 8.024 -2.746) 8.564 8.719 ( 1.193 8.024 2.746) 8.564 9.421 ( -2.909 -4.138 -1.033) 5.162 9.421 ( -2.909 -4.138 1.033) 5.162 9.618 ( 1.311 -2.573 -0.708) 2.973 9.618 ( 1.311 -2.573 0.708) 2.973 10.288 ( -2.835 0.362 -1.313) 3.145 10.288 ( -2.835 0.362 1.313) 3.145 10.533 ( -4.849 -7.619 -1.391) 9.138 10.533 ( -4.849 -7.619 1.391) 9.138 11.141 ( -3.657 -6.059 -2.820) 7.618 11.141 ( -3.657 -6.059 2.820) 7.618 ======================= Grid point 696 (88/99) ======================= q-point: ( 0.35 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.149 ( -2.830 19.540 -7.037) 20.961 4.149 ( -2.830 19.540 7.037) 20.961 4.651 ( 11.309 7.176 -4.393) 14.095 4.651 ( 11.309 7.176 4.393) 14.095 4.948 ( 5.154 6.480 -7.231) 10.993 4.948 ( 5.154 6.480 7.231) 10.993 5.465 ( 4.125 9.925 -6.508) 12.565 5.465 ( 4.125 9.925 6.508) 12.565 5.956 ( 0.787 -3.226 -11.400) 11.874 5.956 ( 0.787 -3.226 11.400) 11.874 6.518 ( 7.258 -1.988 -4.831) 8.943 6.518 ( 7.258 -1.988 4.831) 8.943 8.808 ( -0.492 8.459 -2.882) 8.950 8.808 ( -0.492 8.459 2.882) 8.950 9.268 ( -6.956 -6.866 -2.270) 10.034 9.268 ( -6.956 -6.866 2.270) 10.034 9.624 ( 3.155 -3.621 -1.886) 5.160 9.624 ( 3.155 -3.621 1.886) 5.160 10.258 ( -2.054 2.043 -1.681) 3.349 10.258 ( -2.054 2.043 1.681) 3.349 10.456 ( 0.813 -3.133 -2.227) 3.929 10.456 ( 0.813 -3.133 2.227) 3.929 11.022 ( -2.846 -5.815 -3.211) 7.227 11.022 ( -2.846 -5.815 3.211) 7.227 ======================= Grid point 698 (89/99) ======================= q-point: ( 0.41 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.243 ( -7.872 18.110 -7.382) 21.081 4.243 ( -7.872 18.110 7.382) 21.081 4.801 ( 3.869 -0.870 -4.934) 6.330 4.801 ( 3.869 -0.870 4.934) 6.330 5.100 ( 3.600 4.259 -2.023) 5.933 5.100 ( 3.600 4.259 2.023) 5.933 5.543 ( -3.710 7.073 -8.225) 11.465 5.543 ( -3.709 7.073 8.226) 11.465 5.991 ( 3.568 -0.321 -7.157) 8.004 5.991 ( 3.569 -0.321 7.157) 8.004 6.566 ( 4.042 -6.385 -9.811) 12.384 6.566 ( 4.042 -6.385 9.811) 12.384 8.870 ( -2.615 8.850 -2.023) 9.447 8.870 ( -2.615 8.850 2.023) 9.447 9.106 ( -3.096 -5.099 -2.699) 6.548 9.106 ( -3.096 -5.099 2.699) 6.548 9.643 ( 3.512 -4.824 -2.746) 6.569 9.643 ( 3.512 -4.824 2.746) 6.569 10.253 ( -1.812 3.267 -1.861) 4.174 10.253 ( -1.812 3.267 1.861) 4.174 10.457 ( 1.863 -2.677 -2.628) 4.189 10.457 ( 1.863 -2.677 2.628) 4.189 10.941 ( -0.098 -4.303 -3.288) 5.416 10.941 ( -0.098 -4.303 3.288) 5.416 ======================= Grid point 724 (90/99) ======================= q-point: ( 0.18 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.461 ( 14.467 25.057 -4.046) 29.215 3.461 ( 14.467 25.058 4.046) 29.215 3.892 ( 14.174 24.550 -10.094) 30.092 3.892 ( 14.174 24.550 10.094) 30.092 4.696 ( 3.588 6.214 -4.085) 8.257 4.696 ( 3.588 6.214 4.085) 8.257 4.814 ( 9.273 16.062 -0.853) 18.566 4.814 ( 9.273 16.062 0.853) 18.566 5.806 ( 7.769 13.457 -5.531) 16.494 5.806 ( 7.769 13.457 5.531) 16.494 6.217 ( -0.279 -0.484 -15.581) 15.591 6.217 ( -0.279 -0.484 15.581) 15.591 8.623 ( 4.174 7.230 -2.294) 8.658 8.623 ( 4.174 7.230 2.294) 8.658 9.420 ( 2.223 3.850 -3.491) 5.652 9.420 ( 2.223 3.850 3.491) 5.652 9.608 ( -1.548 -2.682 -0.809) 3.201 9.608 ( -1.548 -2.682 0.809) 3.201 10.369 ( -1.229 -2.129 -0.806) 2.587 10.369 ( -1.229 -2.129 0.806) 2.587 10.825 ( -9.860 -17.078 -1.830) 19.805 10.825 ( -9.860 -17.078 1.830) 19.805 11.260 ( -3.070 -5.318 -1.968) 6.448 11.260 ( -3.070 -5.318 1.968) 6.448 ======================= Grid point 726 (91/99) ======================= q-point: ( 0.24 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.947 ( 13.743 21.297 -3.782) 25.627 3.947 ( 13.743 21.297 3.782) 25.627 4.323 ( 7.941 22.137 -10.573) 25.785 4.323 ( 7.941 22.137 10.573) 25.785 4.809 ( 3.333 5.406 -3.294) 7.154 4.809 ( 3.333 5.406 3.294) 7.154 5.140 ( 11.239 12.830 -2.850) 17.293 5.140 ( 11.239 12.830 2.850) 17.293 5.971 ( 1.293 0.865 -8.256) 8.402 5.971 ( 1.293 0.865 8.256) 8.402 6.258 ( 4.743 3.110 -10.712) 12.121 6.258 ( 4.743 3.110 10.712) 12.121 8.766 ( 3.132 8.174 -2.947) 9.236 8.766 ( 3.132 8.174 2.947) 9.236 9.417 ( -1.481 -3.403 -0.877) 3.813 9.417 ( -1.481 -3.403 0.877) 3.813 9.588 ( -0.298 -1.808 -0.400) 1.876 9.588 ( -0.298 -1.808 0.400) 1.876 10.327 ( -1.669 -0.743 -1.130) 2.148 10.327 ( -1.669 -0.743 1.130) 2.148 10.539 ( -6.126 -10.263 -0.720) 11.974 10.539 ( -6.126 -10.263 0.720) 11.974 11.141 ( -3.631 -6.469 -2.771) 7.919 11.141 ( -3.631 -6.469 2.771) 7.919 ======================= Grid point 728 (92/99) ======================= q-point: ( 0.29 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.333 ( 6.564 19.022 -2.002) 20.222 4.333 ( 6.564 19.022 2.002) 20.222 4.605 ( 4.384 12.899 -8.372) 15.991 4.605 ( 4.384 12.899 8.372) 15.991 4.938 ( 3.894 7.980 -6.097) 10.771 4.938 ( 3.894 7.980 6.097) 10.771 5.449 ( 9.920 11.223 -4.289) 15.581 5.449 ( 9.920 11.223 4.289) 15.581 5.930 ( -1.770 -3.570 -11.742) 12.399 5.930 ( -1.770 -3.570 11.742) 12.400 6.384 ( 5.996 -0.361 -2.661) 6.569 6.384 ( 5.996 -0.361 2.661) 6.569 8.886 ( 1.190 7.786 -3.875) 8.777 8.886 ( 1.190 7.786 3.875) 8.777 9.312 ( -5.129 -5.851 -2.434) 8.153 9.312 ( -5.129 -5.851 2.434) 8.153 9.551 ( 0.458 -3.905 -2.124) 4.468 9.551 ( 0.458 -3.905 2.124) 4.468 10.303 ( -1.171 1.059 -1.444) 2.140 10.303 ( -1.171 1.059 1.444) 2.140 10.414 ( -0.600 -4.421 -1.637) 4.753 10.414 ( -0.600 -4.421 1.637) 4.753 11.012 ( -3.320 -6.634 -3.221) 8.088 11.012 ( -3.320 -6.634 3.221) 8.088 ======================= Grid point 730 (93/99) ======================= q-point: ( 0.35 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.547 ( -3.125 18.312 -2.523) 18.748 4.547 ( -3.125 18.312 2.523) 18.748 4.752 ( 2.710 5.172 -4.256) 7.225 4.752 ( 2.710 5.172 4.256) 7.226 5.073 ( 3.159 4.368 -5.753) 7.884 5.073 ( 3.159 4.368 5.753) 7.884 5.665 ( 1.042 9.503 -6.341) 11.472 5.665 ( 1.043 9.503 6.342) 11.472 5.916 ( 3.966 0.128 -10.568) 11.288 5.916 ( 3.967 0.128 10.568) 11.288 6.429 ( 3.440 -6.702 -6.093) 9.689 6.429 ( 3.440 -6.702 6.093) 9.689 8.953 ( 0.131 2.767 -5.194) 5.887 8.953 ( 0.131 2.767 5.194) 5.887 9.168 ( -6.431 0.178 -4.839) 8.051 9.168 ( -6.431 0.178 4.839) 8.051 9.535 ( 2.617 -5.050 -2.958) 6.411 9.535 ( 2.617 -5.050 2.958) 6.411 10.308 ( -0.686 2.694 -1.697) 3.257 10.308 ( -0.686 2.694 1.697) 3.257 10.391 ( 1.677 -3.382 -2.389) 4.468 10.391 ( 1.677 -3.382 2.389) 4.468 10.904 ( -1.515 -5.653 -3.213) 6.676 10.904 ( -1.515 -5.653 3.213) 6.676 ======================= Grid point 732 (94/99) ======================= q-point: ( 0.41 0.18 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.609 ( -9.140 15.831 -3.686) 18.648 4.609 ( -9.140 15.831 3.686) 18.648 4.804 ( -1.831 3.171 -1.892) 4.121 4.804 ( -1.831 3.171 1.892) 4.121 5.120 ( 1.034 -1.792 -2.661) 3.370 5.120 ( 1.034 -1.792 2.661) 3.370 5.704 ( -4.872 8.438 -5.963) 11.423 5.704 ( -4.872 8.438 5.963) 11.423 5.990 ( 0.165 -0.287 -8.150) 8.157 5.990 ( 0.165 -0.287 8.150) 8.157 6.409 ( 4.961 -8.592 -9.338) 13.625 6.409 ( 4.961 -8.592 9.338) 13.625 8.959 ( 1.657 -2.870 -5.764) 6.649 8.959 ( 1.657 -2.870 5.764) 6.649 9.117 ( -5.041 8.732 -4.114) 10.890 9.117 ( -5.041 8.732 4.114) 10.890 9.534 ( 3.284 -5.688 -3.281) 7.342 9.534 ( 3.284 -5.688 3.281) 7.342 10.319 ( -1.701 2.946 -1.846) 3.870 10.319 ( -1.701 2.946 1.846) 3.870 10.390 ( 2.188 -3.790 -2.668) 5.125 10.390 ( 2.188 -3.790 2.668) 5.125 10.860 ( 2.081 -3.604 -3.040) 5.153 10.860 ( 2.081 -3.604 3.040) 5.153 ======================= Grid point 762 (95/99) ======================= q-point: ( 0.24 0.24 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.349 ( 10.444 18.090 -1.437) 20.937 4.349 ( 10.444 18.090 1.437) 20.937 4.659 ( 6.162 10.673 -10.315) 16.071 4.659 ( 6.162 10.673 10.315) 16.071 4.959 ( 5.699 9.872 -1.775) 11.536 4.959 ( 5.699 9.872 1.775) 11.536 5.399 ( 7.381 12.784 -2.336) 14.946 5.399 ( 7.381 12.784 2.336) 14.946 5.932 ( -1.800 -3.118 -11.047) 11.619 5.932 ( -1.800 -3.118 11.047) 11.620 6.326 ( 1.477 2.558 -2.983) 4.198 6.326 ( 1.477 2.558 2.983) 4.198 8.916 ( 3.428 5.938 -4.448) 8.172 8.916 ( 3.428 5.938 4.448) 8.172 9.326 ( -2.957 -5.121 -2.391) 6.378 9.326 ( -2.957 -5.121 2.391) 6.378 9.530 ( -1.988 -3.444 -2.314) 4.601 9.530 ( -1.988 -3.444 2.314) 4.601 10.318 ( -0.105 -0.181 -1.213) 1.231 10.318 ( -0.105 -0.181 1.213) 1.231 10.396 ( -2.388 -4.136 -1.048) 4.890 10.396 ( -2.388 -4.136 1.048) 4.890 11.007 ( -3.829 -6.632 -3.239) 8.315 11.007 ( -3.829 -6.632 3.239) 8.315 ======================= Grid point 764 (96/99) ======================= q-point: ( 0.29 0.24 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.636 ( 5.374 9.682 -2.596) 11.373 4.636 ( 5.374 9.682 2.596) 11.373 4.822 ( 2.976 10.654 -8.092) 13.705 4.822 ( 2.976 10.654 8.092) 13.705 5.121 ( -0.256 8.453 -7.171) 11.088 5.121 ( -0.256 8.453 7.171) 11.088 5.648 ( 8.987 8.194 -7.434) 14.254 5.648 ( 8.987 8.194 7.434) 14.254 5.901 ( -0.097 1.841 -9.380) 9.559 5.901 ( -0.097 1.841 9.380) 9.559 6.335 ( 0.408 -4.490 -2.498) 5.154 6.335 ( 0.408 -4.490 2.498) 5.154 8.958 ( -1.203 -2.304 -4.040) 4.804 8.958 ( -1.203 -2.304 4.040) 4.804 9.267 ( -1.483 3.241 -3.748) 5.173 9.267 ( -1.483 3.241 3.748) 5.173 9.468 ( -0.525 -4.184 -3.218) 5.305 9.468 ( -0.525 -4.184 3.218) 5.305 10.314 ( 0.306 -1.393 -0.912) 1.693 10.314 ( 0.306 -1.393 0.912) 1.693 10.359 ( 0.042 0.085 -0.499) 0.508 10.359 ( 0.042 0.085 0.499) 0.508 10.884 ( -2.813 -5.940 -3.223) 7.320 10.884 ( -2.813 -5.940 3.223) 7.320 ======================= Grid point 766 (97/99) ======================= q-point: ( 0.35 0.24 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.742 ( 0.328 3.841 -3.806) 5.418 4.742 ( 0.328 3.841 3.806) 5.418 4.988 ( 2.001 11.747 -8.220) 14.477 4.988 ( 2.001 11.747 8.220) 14.477 5.110 ( -6.617 3.222 -9.776) 12.237 5.110 ( -6.617 3.222 9.776) 12.237 5.834 ( 1.559 7.085 -7.092) 10.145 5.834 ( 1.559 7.085 7.092) 10.145 5.967 ( 3.306 4.084 -8.281) 9.807 5.967 ( 3.306 4.083 8.281) 9.807 6.260 ( 0.470 -9.644 -6.467) 11.621 6.260 ( 0.470 -9.644 6.467) 11.621 8.892 ( 0.115 -5.152 -2.783) 5.857 8.892 ( 0.115 -5.152 2.783) 5.857 9.299 ( -3.558 8.978 -1.811) 9.825 9.299 ( -3.558 8.978 1.811) 9.825 9.432 ( 1.711 -4.819 -3.619) 6.265 9.432 ( 1.711 -4.819 3.619) 6.265 10.305 ( 1.847 -3.787 -2.448) 4.873 10.305 ( 1.847 -3.787 2.448) 4.873 10.374 ( -0.548 2.387 -1.700) 2.981 10.374 ( -0.548 2.387 1.700) 2.981 10.803 ( -0.148 -4.288 -2.673) 5.055 10.803 ( -0.148 -4.288 2.673) 5.055 ======================= Grid point 798 (98/99) ======================= q-point: ( 0.29 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.760 ( 2.467 4.272 -6.011) 7.776 4.760 ( 2.467 4.272 6.011) 7.776 4.978 ( 1.555 2.693 -1.460) 3.435 4.978 ( 1.555 2.693 1.460) 3.435 5.262 ( 3.687 6.385 -5.823) 9.395 5.262 ( 3.687 6.385 5.823) 9.395 5.802 ( 4.494 7.784 -11.784) 14.821 5.802 ( 4.494 7.784 11.784) 14.821 5.984 ( 2.698 4.673 -5.920) 8.011 5.984 ( 2.698 4.673 5.920) 8.011 6.210 ( -4.362 -7.555 -4.780) 9.948 6.210 ( -4.362 -7.555 4.780) 9.948 8.865 ( -2.714 -4.701 -0.366) 5.440 8.865 ( -2.714 -4.701 0.366) 5.440 9.374 ( 1.921 3.328 -1.753) 4.224 9.374 ( 1.921 3.328 1.753) 4.224 9.399 ( -0.371 -0.643 -2.881) 2.975 9.399 ( -0.371 -0.643 2.881) 2.975 10.264 ( -1.426 -2.470 -2.487) 3.784 10.264 ( -1.426 -2.470 2.487) 3.784 10.391 ( 1.109 1.922 -1.587) 2.728 10.391 ( 1.109 1.922 1.587) 2.728 10.782 ( -2.245 -3.889 -2.490) 5.134 10.782 ( -2.245 -3.889 2.490) 5.134 ======================= Grid point 800 (99/99) ======================= q-point: ( 0.35 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 1.65e-04 1.65e-04 1.65e-04 1.65e-04 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 4.812 ( -1.759 3.047 -8.603) 9.295 4.812 ( -1.759 3.047 8.604) 9.295 4.980 ( 2.130 -3.689 -2.349) 4.864 4.980 ( 2.130 -3.689 2.349) 4.864 5.341 ( -5.792 10.032 -1.794) 11.722 5.341 ( -5.792 10.032 1.794) 11.722 5.921 ( -0.414 0.716 -11.215) 11.246 5.921 ( -0.414 0.716 11.215) 11.246 6.038 ( -1.304 2.258 -0.462) 2.648 6.038 ( -1.304 2.258 0.462) 2.648 6.089 ( 2.987 -5.173 -1.384) 6.131 6.089 ( 2.987 -5.173 1.384) 6.131 8.813 ( 1.264 -2.190 -0.906) 2.686 8.813 ( 1.264 -2.190 0.906) 2.686 9.359 ( 1.181 -2.045 -3.971) 4.620 9.359 ( 1.181 -2.045 3.971) 4.620 9.445 ( -2.508 4.344 -0.333) 5.027 9.445 ( -2.508 4.344 0.333) 5.027 10.236 ( 1.307 -2.264 -2.557) 3.657 10.236 ( 1.307 -2.264 2.557) 3.657 10.414 ( -0.704 1.219 -0.962) 1.705 10.414 ( -0.704 1.219 0.962) 1.705 10.740 ( 0.991 -1.716 -1.320) 2.381 10.740 ( 0.991 -1.716 1.320) 2.381 =================== 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 3/27744 10.0 3347.544 3347.544 2131.003 -0.000 -0.000 0.000 3/27744 20.0 1545.505 1545.505 875.372 -0.000 -0.000 0.000 3/27744 30.0 717.562 717.562 298.521 -0.000 -0.000 0.000 3/27744 40.0 408.997 408.997 124.424 -0.000 -0.000 0.000 3/27744 50.0 270.541 270.541 69.007 -0.000 -0.000 0.000 3/27744 60.0 192.726 192.726 45.520 0.000 -0.000 0.000 3/27744 70.0 144.738 144.738 33.213 0.000 -0.000 0.000 3/27744 80.0 113.504 113.504 25.843 0.000 -0.000 0.000 3/27744 90.0 92.239 92.239 21.022 0.000 -0.000 0.000 3/27744 100.0 77.168 77.168 17.665 0.000 -0.000 0.000 3/27744 110.0 66.100 66.100 15.212 0.000 -0.000 0.000 3/27744 120.0 57.715 57.715 13.352 0.000 -0.000 0.000 3/27744 130.0 51.188 51.188 11.898 0.000 -0.000 0.000 3/27744 140.0 45.986 45.986 10.734 0.000 -0.000 0.000 3/27744 150.0 41.756 41.756 9.780 0.000 -0.000 0.000 3/27744 160.0 38.254 38.254 8.987 0.000 -0.000 0.000 3/27744 170.0 35.310 35.310 8.316 0.000 -0.000 0.000 3/27744 180.0 32.802 32.802 7.741 0.000 -0.000 0.000 3/27744 190.0 30.640 30.640 7.243 0.000 -0.000 0.000 3/27744 200.0 28.756 28.756 6.808 0.000 -0.000 0.000 3/27744 210.0 27.100 27.100 6.424 0.000 -0.000 0.000 3/27744 220.0 25.633 25.633 6.082 0.000 -0.000 0.000 3/27744 230.0 24.323 24.323 5.776 0.000 -0.000 0.000 3/27744 240.0 23.147 23.147 5.501 0.000 -0.000 0.000 3/27744 250.0 22.083 22.083 5.252 0.000 -0.000 0.000 3/27744 260.0 21.117 21.117 5.025 0.000 -0.000 0.000 3/27744 270.0 20.236 20.236 4.817 0.000 -0.000 0.000 3/27744 280.0 19.428 19.428 4.627 0.000 -0.000 0.000 3/27744 290.0 18.685 18.685 4.451 0.000 -0.000 0.000 3/27744 300.0 17.998 17.998 4.289 0.000 -0.000 0.000 3/27744 310.0 17.362 17.362 4.138 0.000 -0.000 0.000 3/27744 320.0 16.771 16.771 3.998 0.000 -0.000 0.000 3/27744 330.0 16.220 16.220 3.868 0.000 -0.000 0.000 3/27744 340.0 15.705 15.705 3.746 0.000 -0.000 0.000 3/27744 350.0 15.223 15.223 3.631 0.000 -0.000 0.000 3/27744 360.0 14.771 14.771 3.524 0.000 -0.000 0.000 3/27744 370.0 14.345 14.345 3.423 0.000 -0.000 0.000 3/27744 380.0 13.944 13.944 3.327 0.000 -0.000 0.000 3/27744 390.0 13.566 13.566 3.237 0.000 -0.000 0.000 3/27744 400.0 13.208 13.208 3.152 0.000 -0.000 0.000 3/27744 410.0 12.868 12.868 3.071 0.000 -0.000 0.000 3/27744 420.0 12.547 12.547 2.995 0.000 -0.000 0.000 3/27744 430.0 12.241 12.241 2.922 0.000 -0.000 0.000 3/27744 440.0 11.950 11.950 2.853 0.000 -0.000 0.000 3/27744 450.0 11.673 11.673 2.787 0.000 -0.000 0.000 3/27744 460.0 11.409 11.409 2.724 0.000 -0.000 0.000 3/27744 470.0 11.156 11.156 2.664 0.000 -0.000 0.000 3/27744 480.0 10.915 10.915 2.606 0.000 -0.000 0.000 3/27744 490.0 10.684 10.684 2.551 0.000 -0.000 0.000 3/27744 500.0 10.463 10.463 2.498 0.000 -0.000 0.000 3/27744 510.0 10.251 10.251 2.448 0.000 -0.000 0.000 3/27744 520.0 10.048 10.048 2.399 0.000 -0.000 0.000 3/27744 530.0 9.852 9.852 2.353 0.000 -0.000 0.000 3/27744 540.0 9.665 9.665 2.308 0.000 -0.000 0.000 3/27744 550.0 9.484 9.484 2.265 0.000 -0.000 0.000 3/27744 560.0 9.310 9.310 2.223 0.000 -0.000 0.000 3/27744 570.0 9.142 9.142 2.183 0.000 -0.000 0.000 3/27744 580.0 8.981 8.981 2.145 0.000 -0.000 0.000 3/27744 590.0 8.825 8.825 2.107 0.000 -0.000 0.000 3/27744 600.0 8.674 8.674 2.071 0.000 -0.000 0.000 3/27744 610.0 8.529 8.529 2.037 0.000 -0.000 0.000 3/27744 620.0 8.388 8.388 2.003 0.000 -0.000 0.000 3/27744 630.0 8.252 8.252 1.971 0.000 -0.000 0.000 3/27744 640.0 8.121 8.121 1.939 0.000 -0.000 0.000 3/27744 650.0 7.994 7.994 1.909 0.000 -0.000 0.000 3/27744 660.0 7.870 7.870 1.879 0.000 -0.000 0.000 3/27744 670.0 7.750 7.750 1.851 0.000 -0.000 0.000 3/27744 680.0 7.634 7.634 1.823 0.000 -0.000 0.000 3/27744 690.0 7.522 7.522 1.796 0.000 -0.000 0.000 3/27744 700.0 7.413 7.413 1.770 0.000 -0.000 0.000 3/27744 710.0 7.307 7.307 1.745 0.000 -0.000 0.000 3/27744 720.0 7.204 7.204 1.720 0.000 -0.000 0.000 3/27744 730.0 7.103 7.103 1.696 0.000 -0.000 0.000 3/27744 740.0 7.006 7.006 1.673 0.000 -0.000 0.000 3/27744 750.0 6.911 6.911 1.650 0.000 -0.000 0.000 3/27744 760.0 6.819 6.819 1.628 0.000 -0.000 0.000 3/27744 770.0 6.729 6.729 1.607 0.000 -0.000 0.000 3/27744 780.0 6.642 6.642 1.586 0.000 -0.000 0.000 3/27744 790.0 6.557 6.557 1.566 0.000 -0.000 0.000 3/27744 800.0 6.474 6.474 1.546 0.000 -0.000 0.000 3/27744 810.0 6.393 6.393 1.527 0.000 -0.000 0.000 3/27744 820.0 6.314 6.314 1.508 0.000 -0.000 0.000 3/27744 830.0 6.237 6.237 1.489 0.000 -0.000 0.000 3/27744 840.0 6.162 6.162 1.472 0.000 -0.000 0.000 3/27744 850.0 6.089 6.089 1.454 0.000 -0.000 0.000 3/27744 860.0 6.017 6.017 1.437 0.000 -0.000 0.000 3/27744 870.0 5.947 5.947 1.420 0.000 -0.000 0.000 3/27744 880.0 5.879 5.879 1.404 0.000 -0.000 0.000 3/27744 890.0 5.812 5.812 1.388 0.000 -0.000 0.000 3/27744 900.0 5.747 5.747 1.372 0.000 -0.000 0.000 3/27744 910.0 5.683 5.683 1.357 0.000 -0.000 0.000 3/27744 920.0 5.621 5.621 1.342 0.000 -0.000 0.000 3/27744 930.0 5.560 5.560 1.328 0.000 -0.000 0.000 3/27744 940.0 5.501 5.501 1.314 0.000 -0.000 0.000 3/27744 950.0 5.442 5.442 1.300 0.000 -0.000 0.000 3/27744 960.0 5.385 5.385 1.286 0.000 -0.000 0.000 3/27744 970.0 5.329 5.329 1.273 0.000 -0.000 0.000 3/27744 980.0 5.274 5.274 1.259 0.000 -0.000 0.000 3/27744 990.0 5.221 5.221 1.247 0.000 -0.000 0.000 3/27744 1000.0 5.168 5.168 1.234 0.000 -0.000 0.000 3/27744 Thermal conductivity related properties were written into "kappa-m17174.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:37:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|