----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 01:17:19]------------------------- 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 3.598484047705092 0.000000000000000 0.000000000000000 b -1.799242023852546 3.116378600425663 0.000000000000000 c 0.000000000000000 0.000000000000000 12.547823899999999 Atomic positions (fractional): *1 K 0.33333333333333 0.66666666666667 0.25000000000000 39.098 2 K 0.66666666666667 0.33333333333333 0.75000000000000 39.098 *3 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 4 Nd 0.00000000000000 0.00000000000000 0.50000000000000 144.242 *5 O 0.33333333333333 0.66666666666667 0.59516690108963 15.999 6 O 0.33333333333333 0.66666666666667 0.90483309891037 15.999 7 O 0.66666666666667 0.33333333333333 0.40483309891037 15.999 8 O 0.66666666666667 0.33333333333333 0.09516690108963 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.598484047705092 0.000000000000000 0.000000000000000 b -1.799242023852546 3.116378600425663 0.000000000000000 c 0.000000000000000 0.000000000000000 12.547823899999999 Atomic positions (fractional): *1 K 0.33333333333333 0.66666666666667 0.25000000000000 39.098 > 1 2 K 0.66666666666667 0.33333333333333 0.75000000000000 39.098 > 2 *3 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 > 3 4 Nd 0.00000000000000 0.00000000000000 0.50000000000000 144.242 > 4 *5 O 0.33333333333333 0.66666666666667 0.59516690108963 15.999 > 5 6 O 0.33333333333333 0.66666666666667 0.90483309891037 15.999 > 6 7 O 0.66666666666667 0.33333333333333 0.40483309891037 15.999 > 7 8 O 0.66666666666667 0.33333333333333 0.09516690108963 15.999 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.393936190820368 0.000000000000000 0.000000000000000 b -7.196968095410184 12.465514401702652 0.000000000000000 c 0.000000000000000 0.000000000000000 12.547823899999999 Atomic positions (fractional): *1 K 0.08333333333333 0.16666666666667 0.25000000000000 39.098 > 1 2 K 0.33333333333333 0.16666666666667 0.25000000000000 39.098 > 1 3 K 0.58333333333333 0.16666666666667 0.25000000000000 39.098 > 1 4 K 0.83333333333333 0.16666666666667 0.25000000000000 39.098 > 1 5 K 0.08333333333333 0.41666666666667 0.25000000000000 39.098 > 1 6 K 0.33333333333333 0.41666666666667 0.25000000000000 39.098 > 1 7 K 0.58333333333333 0.41666666666667 0.25000000000000 39.098 > 1 8 K 0.83333333333333 0.41666666666667 0.25000000000000 39.098 > 1 9 K 0.08333333333333 0.66666666666667 0.25000000000000 39.098 > 1 10 K 0.33333333333333 0.66666666666667 0.25000000000000 39.098 > 1 11 K 0.58333333333333 0.66666666666667 0.25000000000000 39.098 > 1 12 K 0.83333333333333 0.66666666666667 0.25000000000000 39.098 > 1 13 K 0.08333333333333 0.91666666666667 0.25000000000000 39.098 > 1 14 K 0.33333333333333 0.91666666666667 0.25000000000000 39.098 > 1 15 K 0.58333333333333 0.91666666666667 0.25000000000000 39.098 > 1 16 K 0.83333333333333 0.91666666666667 0.25000000000000 39.098 > 1 17 K 0.16666666666667 0.08333333333333 0.75000000000000 39.098 > 2 18 K 0.41666666666667 0.08333333333333 0.75000000000000 39.098 > 2 19 K 0.66666666666667 0.08333333333333 0.75000000000000 39.098 > 2 20 K 0.91666666666667 0.08333333333333 0.75000000000000 39.098 > 2 21 K 0.16666666666667 0.33333333333333 0.75000000000000 39.098 > 2 22 K 0.41666666666667 0.33333333333333 0.75000000000000 39.098 > 2 23 K 0.66666666666667 0.33333333333333 0.75000000000000 39.098 > 2 24 K 0.91666666666667 0.33333333333333 0.75000000000000 39.098 > 2 25 K 0.16666666666667 0.58333333333333 0.75000000000000 39.098 > 2 26 K 0.41666666666667 0.58333333333333 0.75000000000000 39.098 > 2 27 K 0.66666666666667 0.58333333333333 0.75000000000000 39.098 > 2 28 K 0.91666666666667 0.58333333333333 0.75000000000000 39.098 > 2 29 K 0.16666666666667 0.83333333333333 0.75000000000000 39.098 > 2 30 K 0.41666666666667 0.83333333333333 0.75000000000000 39.098 > 2 31 K 0.66666666666667 0.83333333333333 0.75000000000000 39.098 > 2 32 K 0.91666666666667 0.83333333333333 0.75000000000000 39.098 > 2 *33 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 > 3 34 Nd 0.25000000000000 0.00000000000000 0.00000000000000 144.242 > 3 35 Nd 0.50000000000000 0.00000000000000 0.00000000000000 144.242 > 3 36 Nd 0.75000000000000 0.00000000000000 0.00000000000000 144.242 > 3 37 Nd 0.00000000000000 0.25000000000000 0.00000000000000 144.242 > 3 38 Nd 0.25000000000000 0.25000000000000 0.00000000000000 144.242 > 3 39 Nd 0.50000000000000 0.25000000000000 0.00000000000000 144.242 > 3 40 Nd 0.75000000000000 0.25000000000000 0.00000000000000 144.242 > 3 41 Nd 0.00000000000000 0.50000000000000 0.00000000000000 144.242 > 3 42 Nd 0.25000000000000 0.50000000000000 0.00000000000000 144.242 > 3 43 Nd 0.50000000000000 0.50000000000000 0.00000000000000 144.242 > 3 44 Nd 0.75000000000000 0.50000000000000 0.00000000000000 144.242 > 3 45 Nd 0.00000000000000 0.75000000000000 0.00000000000000 144.242 > 3 46 Nd 0.25000000000000 0.75000000000000 0.00000000000000 144.242 > 3 47 Nd 0.50000000000000 0.75000000000000 0.00000000000000 144.242 > 3 48 Nd 0.75000000000000 0.75000000000000 0.00000000000000 144.242 > 3 49 Nd 0.00000000000000 0.00000000000000 0.50000000000000 144.242 > 4 50 Nd 0.25000000000000 0.00000000000000 0.50000000000000 144.242 > 4 51 Nd 0.50000000000000 0.00000000000000 0.50000000000000 144.242 > 4 52 Nd 0.75000000000000 0.00000000000000 0.50000000000000 144.242 > 4 53 Nd 0.00000000000000 0.25000000000000 0.50000000000000 144.242 > 4 54 Nd 0.25000000000000 0.25000000000000 0.50000000000000 144.242 > 4 55 Nd 0.50000000000000 0.25000000000000 0.50000000000000 144.242 > 4 56 Nd 0.75000000000000 0.25000000000000 0.50000000000000 144.242 > 4 57 Nd 0.00000000000000 0.50000000000000 0.50000000000000 144.242 > 4 58 Nd 0.25000000000000 0.50000000000000 0.50000000000000 144.242 > 4 59 Nd 0.50000000000000 0.50000000000000 0.50000000000000 144.242 > 4 60 Nd 0.75000000000000 0.50000000000000 0.50000000000000 144.242 > 4 61 Nd 0.00000000000000 0.75000000000000 0.50000000000000 144.242 > 4 62 Nd 0.25000000000000 0.75000000000000 0.50000000000000 144.242 > 4 63 Nd 0.50000000000000 0.75000000000000 0.50000000000000 144.242 > 4 64 Nd 0.75000000000000 0.75000000000000 0.50000000000000 144.242 > 4 *65 O 0.08333333333333 0.16666666666667 0.59516690108963 15.999 > 5 66 O 0.33333333333333 0.16666666666667 0.59516690108963 15.999 > 5 67 O 0.58333333333333 0.16666666666667 0.59516690108963 15.999 > 5 68 O 0.83333333333333 0.16666666666667 0.59516690108963 15.999 > 5 69 O 0.08333333333333 0.41666666666667 0.59516690108963 15.999 > 5 70 O 0.33333333333333 0.41666666666667 0.59516690108963 15.999 > 5 71 O 0.58333333333333 0.41666666666667 0.59516690108963 15.999 > 5 72 O 0.83333333333333 0.41666666666667 0.59516690108963 15.999 > 5 73 O 0.08333333333333 0.66666666666667 0.59516690108963 15.999 > 5 74 O 0.33333333333333 0.66666666666667 0.59516690108963 15.999 > 5 75 O 0.58333333333333 0.66666666666667 0.59516690108963 15.999 > 5 76 O 0.83333333333333 0.66666666666667 0.59516690108963 15.999 > 5 77 O 0.08333333333333 0.91666666666667 0.59516690108963 15.999 > 5 78 O 0.33333333333333 0.91666666666667 0.59516690108963 15.999 > 5 79 O 0.58333333333333 0.91666666666667 0.59516690108963 15.999 > 5 80 O 0.83333333333333 0.91666666666667 0.59516690108963 15.999 > 5 81 O 0.08333333333333 0.16666666666667 0.90483309891037 15.999 > 6 82 O 0.33333333333333 0.16666666666667 0.90483309891037 15.999 > 6 83 O 0.58333333333333 0.16666666666667 0.90483309891037 15.999 > 6 84 O 0.83333333333333 0.16666666666667 0.90483309891037 15.999 > 6 85 O 0.08333333333333 0.41666666666667 0.90483309891037 15.999 > 6 86 O 0.33333333333333 0.41666666666667 0.90483309891037 15.999 > 6 87 O 0.58333333333333 0.41666666666667 0.90483309891037 15.999 > 6 88 O 0.83333333333333 0.41666666666667 0.90483309891037 15.999 > 6 89 O 0.08333333333333 0.66666666666667 0.90483309891037 15.999 > 6 90 O 0.33333333333333 0.66666666666667 0.90483309891037 15.999 > 6 91 O 0.58333333333333 0.66666666666667 0.90483309891037 15.999 > 6 92 O 0.83333333333333 0.66666666666667 0.90483309891037 15.999 > 6 93 O 0.08333333333333 0.91666666666667 0.90483309891037 15.999 > 6 94 O 0.33333333333333 0.91666666666667 0.90483309891037 15.999 > 6 95 O 0.58333333333333 0.91666666666667 0.90483309891037 15.999 > 6 96 O 0.83333333333333 0.91666666666667 0.90483309891037 15.999 > 6 97 O 0.16666666666667 0.08333333333333 0.40483309891037 15.999 > 7 98 O 0.41666666666667 0.08333333333333 0.40483309891037 15.999 > 7 99 O 0.66666666666667 0.08333333333333 0.40483309891037 15.999 > 7 100 O 0.91666666666667 0.08333333333333 0.40483309891037 15.999 > 7 101 O 0.16666666666667 0.33333333333333 0.40483309891037 15.999 > 7 102 O 0.41666666666667 0.33333333333333 0.40483309891037 15.999 > 7 103 O 0.66666666666667 0.33333333333333 0.40483309891037 15.999 > 7 104 O 0.91666666666667 0.33333333333333 0.40483309891037 15.999 > 7 105 O 0.16666666666667 0.58333333333333 0.40483309891037 15.999 > 7 106 O 0.41666666666667 0.58333333333333 0.40483309891037 15.999 > 7 107 O 0.66666666666667 0.58333333333333 0.40483309891037 15.999 > 7 108 O 0.91666666666667 0.58333333333333 0.40483309891037 15.999 > 7 109 O 0.16666666666667 0.83333333333333 0.40483309891037 15.999 > 7 110 O 0.41666666666667 0.83333333333333 0.40483309891037 15.999 > 7 111 O 0.66666666666667 0.83333333333333 0.40483309891037 15.999 > 7 112 O 0.91666666666667 0.83333333333333 0.40483309891037 15.999 > 7 113 O 0.16666666666667 0.08333333333333 0.09516690108963 15.999 > 8 114 O 0.41666666666667 0.08333333333333 0.09516690108963 15.999 > 8 115 O 0.66666666666667 0.08333333333333 0.09516690108963 15.999 > 8 116 O 0.91666666666667 0.08333333333333 0.09516690108963 15.999 > 8 117 O 0.16666666666667 0.33333333333333 0.09516690108963 15.999 > 8 118 O 0.41666666666667 0.33333333333333 0.09516690108963 15.999 > 8 119 O 0.66666666666667 0.33333333333333 0.09516690108963 15.999 > 8 120 O 0.91666666666667 0.33333333333333 0.09516690108963 15.999 > 8 121 O 0.16666666666667 0.58333333333333 0.09516690108963 15.999 > 8 122 O 0.41666666666667 0.58333333333333 0.09516690108963 15.999 > 8 123 O 0.66666666666667 0.58333333333333 0.09516690108963 15.999 > 8 124 O 0.91666666666667 0.58333333333333 0.09516690108963 15.999 > 8 125 O 0.16666666666667 0.83333333333333 0.09516690108963 15.999 > 8 126 O 0.41666666666667 0.83333333333333 0.09516690108963 15.999 > 8 127 O 0.66666666666667 0.83333333333333 0.09516690108963 15.999 > 8 128 O 0.91666666666667 0.83333333333333 0.09516690108963 15.999 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0676045 -0.0000000 0.0000000 -0.0000000 4.0676045 0.0000000 0.0000000 0.0000000 3.2754057 -------------------------- Born effective charges -------------------------- 1 K 1.0140621 -0.0000000 0.0000000 -0.0000000 1.0140621 0.0000000 0.0000000 0.0000000 1.5429014 2 K 1.0140621 -0.0000000 0.0000000 -0.0000000 1.0140621 0.0000000 0.0000000 0.0000000 1.5429014 3 Nd 4.4621728 0.0000000 0.0000000 -0.0000000 4.4621728 0.0000000 0.0000000 0.0000000 2.3586529 4 Nd 4.4621728 0.0000000 0.0000000 -0.0000000 4.4621728 0.0000000 0.0000000 0.0000000 2.3586529 5 O -2.7381174 -0.0000000 0.0000000 0.0000000 -2.7381174 0.0000000 0.0000000 0.0000000 -1.9507771 6 O -2.7381174 -0.0000000 0.0000000 0.0000000 -2.7381174 0.0000000 0.0000000 0.0000000 -1.9507771 7 O -2.7381174 -0.0000000 0.0000000 0.0000000 -2.7381174 0.0000000 0.0000000 0.0000000 -1.9507771 8 O -2.7381174 -0.0000000 0.0000000 0.0000000 -2.7381174 0.0000000 0.0000000 0.0000000 -1.9507771 ---------------------------------------------------------------------------- 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: 198 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: 0.186 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.196 --------------------------------- 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: 198 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 2026-01-09 01:17:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 01:17:23]------------------------- 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 3.598484047705092 0.000000000000000 0.000000000000000 b -1.799242023852546 3.116378600425663 0.000000000000000 c 0.000000000000000 0.000000000000000 12.547823899999999 Atomic positions (fractional): 1 K 0.33333333333333 0.66666666666667 0.25000000000000 39.098 2 K 0.66666666666667 0.33333333333333 0.75000000000000 39.098 3 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 4 Nd 0.00000000000000 0.00000000000000 0.50000000000000 144.242 5 O 0.33333333333333 0.66666666666667 0.59516690108963 15.999 6 O 0.33333333333333 0.66666666666667 0.90483309891037 15.999 7 O 0.66666666666667 0.33333333333333 0.40483309891037 15.999 8 O 0.66666666666667 0.33333333333333 0.09516690108963 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.393936190820368 0.000000000000000 0.000000000000000 b -7.196968095410184 12.465514401702652 0.000000000000000 c 0.000000000000000 0.000000000000000 12.547823899999999 Atomic positions (fractional): 1 K 0.08333333333333 0.16666666666667 0.25000000000000 39.098 > 1 2 K 0.33333333333333 0.16666666666667 0.25000000000000 39.098 > 1 3 K 0.58333333333333 0.16666666666667 0.25000000000000 39.098 > 1 4 K 0.83333333333333 0.16666666666667 0.25000000000000 39.098 > 1 5 K 0.08333333333333 0.41666666666667 0.25000000000000 39.098 > 1 6 K 0.33333333333333 0.41666666666667 0.25000000000000 39.098 > 1 7 K 0.58333333333333 0.41666666666667 0.25000000000000 39.098 > 1 8 K 0.83333333333333 0.41666666666667 0.25000000000000 39.098 > 1 9 K 0.08333333333333 0.66666666666667 0.25000000000000 39.098 > 1 10 K 0.33333333333333 0.66666666666667 0.25000000000000 39.098 > 1 11 K 0.58333333333333 0.66666666666667 0.25000000000000 39.098 > 1 12 K 0.83333333333333 0.66666666666667 0.25000000000000 39.098 > 1 13 K 0.08333333333333 0.91666666666667 0.25000000000000 39.098 > 1 14 K 0.33333333333333 0.91666666666667 0.25000000000000 39.098 > 1 15 K 0.58333333333333 0.91666666666667 0.25000000000000 39.098 > 1 16 K 0.83333333333333 0.91666666666667 0.25000000000000 39.098 > 1 17 K 0.16666666666667 0.08333333333333 0.75000000000000 39.098 > 17 18 K 0.41666666666667 0.08333333333333 0.75000000000000 39.098 > 17 19 K 0.66666666666667 0.08333333333333 0.75000000000000 39.098 > 17 20 K 0.91666666666667 0.08333333333333 0.75000000000000 39.098 > 17 21 K 0.16666666666667 0.33333333333333 0.75000000000000 39.098 > 17 22 K 0.41666666666667 0.33333333333333 0.75000000000000 39.098 > 17 23 K 0.66666666666667 0.33333333333333 0.75000000000000 39.098 > 17 24 K 0.91666666666667 0.33333333333333 0.75000000000000 39.098 > 17 25 K 0.16666666666667 0.58333333333333 0.75000000000000 39.098 > 17 26 K 0.41666666666667 0.58333333333333 0.75000000000000 39.098 > 17 27 K 0.66666666666667 0.58333333333333 0.75000000000000 39.098 > 17 28 K 0.91666666666667 0.58333333333333 0.75000000000000 39.098 > 17 29 K 0.16666666666667 0.83333333333333 0.75000000000000 39.098 > 17 30 K 0.41666666666667 0.83333333333333 0.75000000000000 39.098 > 17 31 K 0.66666666666667 0.83333333333333 0.75000000000000 39.098 > 17 32 K 0.91666666666667 0.83333333333333 0.75000000000000 39.098 > 17 33 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 > 33 34 Nd 0.25000000000000 0.00000000000000 0.00000000000000 144.242 > 33 35 Nd 0.50000000000000 0.00000000000000 0.00000000000000 144.242 > 33 36 Nd 0.75000000000000 0.00000000000000 0.00000000000000 144.242 > 33 37 Nd 0.00000000000000 0.25000000000000 0.00000000000000 144.242 > 33 38 Nd 0.25000000000000 0.25000000000000 0.00000000000000 144.242 > 33 39 Nd 0.50000000000000 0.25000000000000 0.00000000000000 144.242 > 33 40 Nd 0.75000000000000 0.25000000000000 0.00000000000000 144.242 > 33 41 Nd 0.00000000000000 0.50000000000000 0.00000000000000 144.242 > 33 42 Nd 0.25000000000000 0.50000000000000 0.00000000000000 144.242 > 33 43 Nd 0.50000000000000 0.50000000000000 0.00000000000000 144.242 > 33 44 Nd 0.75000000000000 0.50000000000000 0.00000000000000 144.242 > 33 45 Nd 0.00000000000000 0.75000000000000 0.00000000000000 144.242 > 33 46 Nd 0.25000000000000 0.75000000000000 0.00000000000000 144.242 > 33 47 Nd 0.50000000000000 0.75000000000000 0.00000000000000 144.242 > 33 48 Nd 0.75000000000000 0.75000000000000 0.00000000000000 144.242 > 33 49 Nd 0.00000000000000 0.00000000000000 0.50000000000000 144.242 > 49 50 Nd 0.25000000000000 0.00000000000000 0.50000000000000 144.242 > 49 51 Nd 0.50000000000000 0.00000000000000 0.50000000000000 144.242 > 49 52 Nd 0.75000000000000 0.00000000000000 0.50000000000000 144.242 > 49 53 Nd 0.00000000000000 0.25000000000000 0.50000000000000 144.242 > 49 54 Nd 0.25000000000000 0.25000000000000 0.50000000000000 144.242 > 49 55 Nd 0.50000000000000 0.25000000000000 0.50000000000000 144.242 > 49 56 Nd 0.75000000000000 0.25000000000000 0.50000000000000 144.242 > 49 57 Nd 0.00000000000000 0.50000000000000 0.50000000000000 144.242 > 49 58 Nd 0.25000000000000 0.50000000000000 0.50000000000000 144.242 > 49 59 Nd 0.50000000000000 0.50000000000000 0.50000000000000 144.242 > 49 60 Nd 0.75000000000000 0.50000000000000 0.50000000000000 144.242 > 49 61 Nd 0.00000000000000 0.75000000000000 0.50000000000000 144.242 > 49 62 Nd 0.25000000000000 0.75000000000000 0.50000000000000 144.242 > 49 63 Nd 0.50000000000000 0.75000000000000 0.50000000000000 144.242 > 49 64 Nd 0.75000000000000 0.75000000000000 0.50000000000000 144.242 > 49 65 O 0.08333333333333 0.16666666666667 0.59516690108963 15.999 > 65 66 O 0.33333333333333 0.16666666666667 0.59516690108963 15.999 > 65 67 O 0.58333333333333 0.16666666666667 0.59516690108963 15.999 > 65 68 O 0.83333333333333 0.16666666666667 0.59516690108963 15.999 > 65 69 O 0.08333333333333 0.41666666666667 0.59516690108963 15.999 > 65 70 O 0.33333333333333 0.41666666666667 0.59516690108963 15.999 > 65 71 O 0.58333333333333 0.41666666666667 0.59516690108963 15.999 > 65 72 O 0.83333333333333 0.41666666666667 0.59516690108963 15.999 > 65 73 O 0.08333333333333 0.66666666666667 0.59516690108963 15.999 > 65 74 O 0.33333333333333 0.66666666666667 0.59516690108963 15.999 > 65 75 O 0.58333333333333 0.66666666666667 0.59516690108963 15.999 > 65 76 O 0.83333333333333 0.66666666666667 0.59516690108963 15.999 > 65 77 O 0.08333333333333 0.91666666666667 0.59516690108963 15.999 > 65 78 O 0.33333333333333 0.91666666666667 0.59516690108963 15.999 > 65 79 O 0.58333333333333 0.91666666666667 0.59516690108963 15.999 > 65 80 O 0.83333333333333 0.91666666666667 0.59516690108963 15.999 > 65 81 O 0.08333333333333 0.16666666666667 0.90483309891037 15.999 > 81 82 O 0.33333333333333 0.16666666666667 0.90483309891037 15.999 > 81 83 O 0.58333333333333 0.16666666666667 0.90483309891037 15.999 > 81 84 O 0.83333333333333 0.16666666666667 0.90483309891037 15.999 > 81 85 O 0.08333333333333 0.41666666666667 0.90483309891037 15.999 > 81 86 O 0.33333333333333 0.41666666666667 0.90483309891037 15.999 > 81 87 O 0.58333333333333 0.41666666666667 0.90483309891037 15.999 > 81 88 O 0.83333333333333 0.41666666666667 0.90483309891037 15.999 > 81 89 O 0.08333333333333 0.66666666666667 0.90483309891037 15.999 > 81 90 O 0.33333333333333 0.66666666666667 0.90483309891037 15.999 > 81 91 O 0.58333333333333 0.66666666666667 0.90483309891037 15.999 > 81 92 O 0.83333333333333 0.66666666666667 0.90483309891037 15.999 > 81 93 O 0.08333333333333 0.91666666666667 0.90483309891037 15.999 > 81 94 O 0.33333333333333 0.91666666666667 0.90483309891037 15.999 > 81 95 O 0.58333333333333 0.91666666666667 0.90483309891037 15.999 > 81 96 O 0.83333333333333 0.91666666666667 0.90483309891037 15.999 > 81 97 O 0.16666666666667 0.08333333333333 0.40483309891037 15.999 > 97 98 O 0.41666666666667 0.08333333333333 0.40483309891037 15.999 > 97 99 O 0.66666666666667 0.08333333333333 0.40483309891037 15.999 > 97 100 O 0.91666666666667 0.08333333333333 0.40483309891037 15.999 > 97 101 O 0.16666666666667 0.33333333333333 0.40483309891037 15.999 > 97 102 O 0.41666666666667 0.33333333333333 0.40483309891037 15.999 > 97 103 O 0.66666666666667 0.33333333333333 0.40483309891037 15.999 > 97 104 O 0.91666666666667 0.33333333333333 0.40483309891037 15.999 > 97 105 O 0.16666666666667 0.58333333333333 0.40483309891037 15.999 > 97 106 O 0.41666666666667 0.58333333333333 0.40483309891037 15.999 > 97 107 O 0.66666666666667 0.58333333333333 0.40483309891037 15.999 > 97 108 O 0.91666666666667 0.58333333333333 0.40483309891037 15.999 > 97 109 O 0.16666666666667 0.83333333333333 0.40483309891037 15.999 > 97 110 O 0.41666666666667 0.83333333333333 0.40483309891037 15.999 > 97 111 O 0.66666666666667 0.83333333333333 0.40483309891037 15.999 > 97 112 O 0.91666666666667 0.83333333333333 0.40483309891037 15.999 > 97 113 O 0.16666666666667 0.08333333333333 0.09516690108963 15.999 > 113 114 O 0.41666666666667 0.08333333333333 0.09516690108963 15.999 > 113 115 O 0.66666666666667 0.08333333333333 0.09516690108963 15.999 > 113 116 O 0.91666666666667 0.08333333333333 0.09516690108963 15.999 > 113 117 O 0.16666666666667 0.33333333333333 0.09516690108963 15.999 > 113 118 O 0.41666666666667 0.33333333333333 0.09516690108963 15.999 > 113 119 O 0.66666666666667 0.33333333333333 0.09516690108963 15.999 > 113 120 O 0.91666666666667 0.33333333333333 0.09516690108963 15.999 > 113 121 O 0.16666666666667 0.58333333333333 0.09516690108963 15.999 > 113 122 O 0.41666666666667 0.58333333333333 0.09516690108963 15.999 > 113 123 O 0.66666666666667 0.58333333333333 0.09516690108963 15.999 > 113 124 O 0.91666666666667 0.58333333333333 0.09516690108963 15.999 > 113 125 O 0.16666666666667 0.83333333333333 0.09516690108963 15.999 > 113 126 O 0.41666666666667 0.83333333333333 0.09516690108963 15.999 > 113 127 O 0.66666666666667 0.83333333333333 0.09516690108963 15.999 > 113 128 O 0.91666666666667 0.83333333333333 0.09516690108963 15.999 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.0676045 -0.0000000 0.0000000 -0.0000000 4.0676045 0.0000000 0.0000000 0.0000000 3.2754057 -------------------------- Born effective charges -------------------------- 1 K 1.0140621 -0.0000000 0.0000000 -0.0000000 1.0140621 0.0000000 0.0000000 0.0000000 1.5429014 2 K 1.0140621 -0.0000000 0.0000000 -0.0000000 1.0140621 0.0000000 0.0000000 0.0000000 1.5429014 3 Nd 4.4621728 0.0000000 0.0000000 -0.0000000 4.4621728 0.0000000 0.0000000 0.0000000 2.3586529 4 Nd 4.4621728 0.0000000 0.0000000 -0.0000000 4.4621728 0.0000000 0.0000000 0.0000000 2.3586529 5 O -2.7381174 -0.0000000 0.0000000 0.0000000 -2.7381174 0.0000000 0.0000000 0.0000000 -1.9507771 6 O -2.7381174 -0.0000000 0.0000000 0.0000000 -2.7381174 0.0000000 0.0000000 0.0000000 -1.9507771 7 O -2.7381174 -0.0000000 0.0000000 0.0000000 -2.7381174 0.0000000 0.0000000 0.0000000 -1.9507771 8 O -2.7381174 -0.0000000 0.0000000 0.0000000 -2.7381174 0.0000000 0.0000000 0.0000000 -1.9507771 ---------------------------------------------------------------------------- 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[ 65, 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: -0.00000008 (yyz) -0.00000008 (yyz) -0.00000008 (yzy) 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 2026-01-09 01:17:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 01:17:31]------------------------- 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 3.598484047705092 0.000000000000000 0.000000000000000 b -1.799242023852546 3.116378600425663 0.000000000000000 c 0.000000000000000 0.000000000000000 12.547823899999999 Atomic positions (fractional): 1 K 0.33333333333333 0.66666666666667 0.25000000000000 39.098 2 K 0.66666666666667 0.33333333333333 0.75000000000000 39.098 3 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 4 Nd 0.00000000000000 0.00000000000000 0.50000000000000 144.242 5 O 0.33333333333333 0.66666666666667 0.59516690108963 15.999 6 O 0.33333333333333 0.66666666666667 0.90483309891037 15.999 7 O 0.66666666666667 0.33333333333333 0.40483309891037 15.999 8 O 0.66666666666667 0.33333333333333 0.09516690108963 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.393936190820368 0.000000000000000 0.000000000000000 b -7.196968095410184 12.465514401702652 0.000000000000000 c 0.000000000000000 0.000000000000000 12.547823899999999 Atomic positions (fractional): 1 K 0.08333333333333 0.16666666666667 0.25000000000000 39.098 > 1 2 K 0.33333333333333 0.16666666666667 0.25000000000000 39.098 > 1 3 K 0.58333333333333 0.16666666666667 0.25000000000000 39.098 > 1 4 K 0.83333333333333 0.16666666666667 0.25000000000000 39.098 > 1 5 K 0.08333333333333 0.41666666666667 0.25000000000000 39.098 > 1 6 K 0.33333333333333 0.41666666666667 0.25000000000000 39.098 > 1 7 K 0.58333333333333 0.41666666666667 0.25000000000000 39.098 > 1 8 K 0.83333333333333 0.41666666666667 0.25000000000000 39.098 > 1 9 K 0.08333333333333 0.66666666666667 0.25000000000000 39.098 > 1 10 K 0.33333333333333 0.66666666666667 0.25000000000000 39.098 > 1 11 K 0.58333333333333 0.66666666666667 0.25000000000000 39.098 > 1 12 K 0.83333333333333 0.66666666666667 0.25000000000000 39.098 > 1 13 K 0.08333333333333 0.91666666666667 0.25000000000000 39.098 > 1 14 K 0.33333333333333 0.91666666666667 0.25000000000000 39.098 > 1 15 K 0.58333333333333 0.91666666666667 0.25000000000000 39.098 > 1 16 K 0.83333333333333 0.91666666666667 0.25000000000000 39.098 > 1 17 K 0.16666666666667 0.08333333333333 0.75000000000000 39.098 > 17 18 K 0.41666666666667 0.08333333333333 0.75000000000000 39.098 > 17 19 K 0.66666666666667 0.08333333333333 0.75000000000000 39.098 > 17 20 K 0.91666666666667 0.08333333333333 0.75000000000000 39.098 > 17 21 K 0.16666666666667 0.33333333333333 0.75000000000000 39.098 > 17 22 K 0.41666666666667 0.33333333333333 0.75000000000000 39.098 > 17 23 K 0.66666666666667 0.33333333333333 0.75000000000000 39.098 > 17 24 K 0.91666666666667 0.33333333333333 0.75000000000000 39.098 > 17 25 K 0.16666666666667 0.58333333333333 0.75000000000000 39.098 > 17 26 K 0.41666666666667 0.58333333333333 0.75000000000000 39.098 > 17 27 K 0.66666666666667 0.58333333333333 0.75000000000000 39.098 > 17 28 K 0.91666666666667 0.58333333333333 0.75000000000000 39.098 > 17 29 K 0.16666666666667 0.83333333333333 0.75000000000000 39.098 > 17 30 K 0.41666666666667 0.83333333333333 0.75000000000000 39.098 > 17 31 K 0.66666666666667 0.83333333333333 0.75000000000000 39.098 > 17 32 K 0.91666666666667 0.83333333333333 0.75000000000000 39.098 > 17 33 Nd 0.00000000000000 0.00000000000000 0.00000000000000 144.242 > 33 34 Nd 0.25000000000000 0.00000000000000 0.00000000000000 144.242 > 33 35 Nd 0.50000000000000 0.00000000000000 0.00000000000000 144.242 > 33 36 Nd 0.75000000000000 0.00000000000000 0.00000000000000 144.242 > 33 37 Nd 0.00000000000000 0.25000000000000 0.00000000000000 144.242 > 33 38 Nd 0.25000000000000 0.25000000000000 0.00000000000000 144.242 > 33 39 Nd 0.50000000000000 0.25000000000000 0.00000000000000 144.242 > 33 40 Nd 0.75000000000000 0.25000000000000 0.00000000000000 144.242 > 33 41 Nd 0.00000000000000 0.50000000000000 0.00000000000000 144.242 > 33 42 Nd 0.25000000000000 0.50000000000000 0.00000000000000 144.242 > 33 43 Nd 0.50000000000000 0.50000000000000 0.00000000000000 144.242 > 33 44 Nd 0.75000000000000 0.50000000000000 0.00000000000000 144.242 > 33 45 Nd 0.00000000000000 0.75000000000000 0.00000000000000 144.242 > 33 46 Nd 0.25000000000000 0.75000000000000 0.00000000000000 144.242 > 33 47 Nd 0.50000000000000 0.75000000000000 0.00000000000000 144.242 > 33 48 Nd 0.75000000000000 0.75000000000000 0.00000000000000 144.242 > 33 49 Nd 0.00000000000000 0.00000000000000 0.50000000000000 144.242 > 49 50 Nd 0.25000000000000 0.00000000000000 0.50000000000000 144.242 > 49 51 Nd 0.50000000000000 0.00000000000000 0.50000000000000 144.242 > 49 52 Nd 0.75000000000000 0.00000000000000 0.50000000000000 144.242 > 49 53 Nd 0.00000000000000 0.25000000000000 0.50000000000000 144.242 > 49 54 Nd 0.25000000000000 0.25000000000000 0.50000000000000 144.242 > 49 55 Nd 0.50000000000000 0.25000000000000 0.50000000000000 144.242 > 49 56 Nd 0.75000000000000 0.25000000000000 0.50000000000000 144.242 > 49 57 Nd 0.00000000000000 0.50000000000000 0.50000000000000 144.242 > 49 58 Nd 0.25000000000000 0.50000000000000 0.50000000000000 144.242 > 49 59 Nd 0.50000000000000 0.50000000000000 0.50000000000000 144.242 > 49 60 Nd 0.75000000000000 0.50000000000000 0.50000000000000 144.242 > 49 61 Nd 0.00000000000000 0.75000000000000 0.50000000000000 144.242 > 49 62 Nd 0.25000000000000 0.75000000000000 0.50000000000000 144.242 > 49 63 Nd 0.50000000000000 0.75000000000000 0.50000000000000 144.242 > 49 64 Nd 0.75000000000000 0.75000000000000 0.50000000000000 144.242 > 49 65 O 0.08333333333333 0.16666666666667 0.59516690108963 15.999 > 65 66 O 0.33333333333333 0.16666666666667 0.59516690108963 15.999 > 65 67 O 0.58333333333333 0.16666666666667 0.59516690108963 15.999 > 65 68 O 0.83333333333333 0.16666666666667 0.59516690108963 15.999 > 65 69 O 0.08333333333333 0.41666666666667 0.59516690108963 15.999 > 65 70 O 0.33333333333333 0.41666666666667 0.59516690108963 15.999 > 65 71 O 0.58333333333333 0.41666666666667 0.59516690108963 15.999 > 65 72 O 0.83333333333333 0.41666666666667 0.59516690108963 15.999 > 65 73 O 0.08333333333333 0.66666666666667 0.59516690108963 15.999 > 65 74 O 0.33333333333333 0.66666666666667 0.59516690108963 15.999 > 65 75 O 0.58333333333333 0.66666666666667 0.59516690108963 15.999 > 65 76 O 0.83333333333333 0.66666666666667 0.59516690108963 15.999 > 65 77 O 0.08333333333333 0.91666666666667 0.59516690108963 15.999 > 65 78 O 0.33333333333333 0.91666666666667 0.59516690108963 15.999 > 65 79 O 0.58333333333333 0.91666666666667 0.59516690108963 15.999 > 65 80 O 0.83333333333333 0.91666666666667 0.59516690108963 15.999 > 65 81 O 0.08333333333333 0.16666666666667 0.90483309891037 15.999 > 81 82 O 0.33333333333333 0.16666666666667 0.90483309891037 15.999 > 81 83 O 0.58333333333333 0.16666666666667 0.90483309891037 15.999 > 81 84 O 0.83333333333333 0.16666666666667 0.90483309891037 15.999 > 81 85 O 0.08333333333333 0.41666666666667 0.90483309891037 15.999 > 81 86 O 0.33333333333333 0.41666666666667 0.90483309891037 15.999 > 81 87 O 0.58333333333333 0.41666666666667 0.90483309891037 15.999 > 81 88 O 0.83333333333333 0.41666666666667 0.90483309891037 15.999 > 81 89 O 0.08333333333333 0.66666666666667 0.90483309891037 15.999 > 81 90 O 0.33333333333333 0.66666666666667 0.90483309891037 15.999 > 81 91 O 0.58333333333333 0.66666666666667 0.90483309891037 15.999 > 81 92 O 0.83333333333333 0.66666666666667 0.90483309891037 15.999 > 81 93 O 0.08333333333333 0.91666666666667 0.90483309891037 15.999 > 81 94 O 0.33333333333333 0.91666666666667 0.90483309891037 15.999 > 81 95 O 0.58333333333333 0.91666666666667 0.90483309891037 15.999 > 81 96 O 0.83333333333333 0.91666666666667 0.90483309891037 15.999 > 81 97 O 0.16666666666667 0.08333333333333 0.40483309891037 15.999 > 97 98 O 0.41666666666667 0.08333333333333 0.40483309891037 15.999 > 97 99 O 0.66666666666667 0.08333333333333 0.40483309891037 15.999 > 97 100 O 0.91666666666667 0.08333333333333 0.40483309891037 15.999 > 97 101 O 0.16666666666667 0.33333333333333 0.40483309891037 15.999 > 97 102 O 0.41666666666667 0.33333333333333 0.40483309891037 15.999 > 97 103 O 0.66666666666667 0.33333333333333 0.40483309891037 15.999 > 97 104 O 0.91666666666667 0.33333333333333 0.40483309891037 15.999 > 97 105 O 0.16666666666667 0.58333333333333 0.40483309891037 15.999 > 97 106 O 0.41666666666667 0.58333333333333 0.40483309891037 15.999 > 97 107 O 0.66666666666667 0.58333333333333 0.40483309891037 15.999 > 97 108 O 0.91666666666667 0.58333333333333 0.40483309891037 15.999 > 97 109 O 0.16666666666667 0.83333333333333 0.40483309891037 15.999 > 97 110 O 0.41666666666667 0.83333333333333 0.40483309891037 15.999 > 97 111 O 0.66666666666667 0.83333333333333 0.40483309891037 15.999 > 97 112 O 0.91666666666667 0.83333333333333 0.40483309891037 15.999 > 97 113 O 0.16666666666667 0.08333333333333 0.09516690108963 15.999 > 113 114 O 0.41666666666667 0.08333333333333 0.09516690108963 15.999 > 113 115 O 0.66666666666667 0.08333333333333 0.09516690108963 15.999 > 113 116 O 0.91666666666667 0.08333333333333 0.09516690108963 15.999 > 113 117 O 0.16666666666667 0.33333333333333 0.09516690108963 15.999 > 113 118 O 0.41666666666667 0.33333333333333 0.09516690108963 15.999 > 113 119 O 0.66666666666667 0.33333333333333 0.09516690108963 15.999 > 113 120 O 0.91666666666667 0.33333333333333 0.09516690108963 15.999 > 113 121 O 0.16666666666667 0.58333333333333 0.09516690108963 15.999 > 113 122 O 0.41666666666667 0.58333333333333 0.09516690108963 15.999 > 113 123 O 0.66666666666667 0.58333333333333 0.09516690108963 15.999 > 113 124 O 0.91666666666667 0.58333333333333 0.09516690108963 15.999 > 113 125 O 0.16666666666667 0.83333333333333 0.09516690108963 15.999 > 113 126 O 0.41666666666667 0.83333333333333 0.09516690108963 15.999 > 113 127 O 0.66666666666667 0.83333333333333 0.09516690108963 15.999 > 113 128 O 0.91666666666667 0.83333333333333 0.09516690108963 15.999 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.0676045 -0.0000000 0.0000000 -0.0000000 4.0676045 0.0000000 0.0000000 0.0000000 3.2754057 -------------------------- Born effective charges -------------------------- 1 K 1.0140621 -0.0000000 0.0000000 -0.0000000 1.0140621 0.0000000 0.0000000 0.0000000 1.5429014 2 K 1.0140621 -0.0000000 0.0000000 -0.0000000 1.0140621 0.0000000 0.0000000 0.0000000 1.5429014 3 Nd 4.4621728 0.0000000 0.0000000 -0.0000000 4.4621728 0.0000000 0.0000000 0.0000000 2.3586529 4 Nd 4.4621728 0.0000000 0.0000000 -0.0000000 4.4621728 0.0000000 0.0000000 0.0000000 2.3586529 5 O -2.7381174 -0.0000000 0.0000000 0.0000000 -2.7381174 0.0000000 0.0000000 0.0000000 -1.9507771 6 O -2.7381174 -0.0000000 0.0000000 0.0000000 -2.7381174 0.0000000 0.0000000 0.0000000 -1.9507771 7 O -2.7381174 -0.0000000 0.0000000 0.0000000 -2.7381174 0.0000000 0.0000000 0.0000000 -1.9507771 8 O -2.7381174 -0.0000000 0.0000000 0.0000000 -2.7381174 0.0000000 0.0000000 0.0000000 -1.9507771 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000008 (yyz) -0.00000008 (yyz) -0.00000008 (yzy) 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 ... [ 16 16 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: 291, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/90) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 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 1.197 ( 0.000 0.000 0.000) 0.000 1.197 ( 0.000 0.000 0.000) 0.000 2.717 ( 0.000 0.000 0.000) 0.000 2.717 ( 0.000 0.000 0.000) 0.000 2.821 ( 0.000 0.000 0.000) 0.000 2.928 ( 0.000 0.000 0.000) 0.000 2.928 ( 0.000 0.000 0.000) 0.000 5.409 ( 0.000 0.000 0.000) 0.000 5.663 ( 0.000 0.000 0.000) 0.000 6.652 ( 0.000 0.000 0.000) 0.000 6.652 ( 0.000 0.000 0.000) 0.000 6.769 ( 0.000 0.000 0.000) 0.000 6.769 ( 0.000 0.000 0.000) 0.000 9.504 ( 0.000 0.000 0.000) 0.000 10.154 ( 0.000 0.000 0.000) 0.000 10.154 ( 0.000 0.000 0.000) 0.000 10.203 ( 0.000 0.000 0.000) 0.000 10.203 ( 0.000 0.000 0.000) 0.000 13.260 ( 0.000 0.000 0.000) 0.000 13.437 ( 0.000 0.000 0.000) 0.000 13.601 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/90) ======================= q-point: ( 0.06 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.446 ( 19.417 11.211 0.000) 22.421 0.722 ( 30.097 17.376 0.000) 34.753 1.212 ( 51.449 29.704 0.000) 59.409 1.390 ( 14.997 8.659 0.000) 17.317 1.677 ( 34.504 19.921 0.000) 39.842 2.610 ( -5.369 -3.100 0.000) 6.199 2.737 ( 1.679 0.969 0.000) 1.939 2.950 ( 1.870 1.080 0.000) 2.159 3.013 ( 12.304 7.104 0.000) 14.208 3.050 ( 10.521 6.074 0.000) 12.149 5.358 ( -13.665 -7.889 0.000) 15.779 5.397 ( -0.987 -0.570 0.000) 1.140 6.740 ( 7.369 4.255 0.000) 8.509 6.848 ( 6.582 3.800 0.000) 7.601 7.543 ( 57.034 32.929 0.000) 65.857 9.266 ( -16.998 -9.814 0.000) 19.627 9.959 ( -19.081 -11.017 0.000) 22.033 10.110 ( -3.621 -2.091 0.000) 4.181 10.157 ( -3.798 -2.193 0.000) 4.386 10.292 ( 8.484 4.899 0.000) 9.797 13.131 ( -10.849 -6.264 0.000) 12.527 13.417 ( -0.982 -0.567 0.000) 1.134 13.532 ( -6.646 -3.837 0.000) 7.674 14.701 ( 0.017 0.010 0.000) 0.020 ======================= Grid point 2 (3/90) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( 19.924 11.503 0.000) 23.006 1.376 ( 26.137 15.090 0.000) 30.180 1.805 ( 19.468 11.240 0.000) 22.480 2.356 ( 45.650 26.356 0.000) 52.712 2.504 ( -2.428 -1.402 0.000) 2.804 2.555 ( 38.642 22.310 0.000) 44.620 2.792 ( 3.008 1.737 0.000) 3.474 3.012 ( 3.378 1.950 0.000) 3.901 3.347 ( 17.151 9.902 0.000) 19.804 3.408 ( 19.037 10.991 0.000) 21.982 5.142 ( -5.729 -3.308 0.000) 6.616 5.363 ( -1.948 -1.125 0.000) 2.249 6.966 ( 11.226 6.481 0.000) 12.963 7.051 ( 10.198 5.888 0.000) 11.776 8.739 ( 25.204 14.551 0.000) 29.103 8.850 ( -2.977 -1.719 0.000) 3.438 9.440 ( -23.509 -13.573 0.000) 27.146 10.003 ( -5.166 -2.983 0.000) 5.965 10.042 ( -5.626 -3.248 0.000) 6.496 10.457 ( 5.123 2.958 0.000) 5.915 12.779 ( -19.107 -11.031 0.000) 22.062 13.265 ( -16.583 -9.574 0.000) 19.149 13.447 ( 4.822 2.784 0.000) 5.568 14.687 ( -1.398 -0.807 0.000) 1.615 ======================= Grid point 3 (4/90) ======================= q-point: ( 0.19 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( 20.055 11.579 0.000) 23.158 1.927 ( 21.492 12.408 0.000) 24.817 2.250 ( 18.487 10.674 0.000) 21.348 2.454 ( -0.016 -0.009 0.000) 0.018 2.872 ( 3.804 2.196 0.000) 4.393 3.102 ( 4.323 2.496 0.000) 4.991 3.333 ( 35.208 20.327 0.000) 40.655 3.385 ( 31.612 18.251 0.000) 36.502 3.812 ( 22.469 12.973 0.000) 25.945 3.902 ( 24.372 14.071 0.000) 28.142 5.076 ( 0.116 0.067 0.000) 0.134 5.309 ( -2.549 -1.471 0.000) 2.943 7.217 ( 9.602 5.544 0.000) 11.088 7.278 ( 8.505 4.911 0.000) 9.821 8.366 ( -17.846 -10.303 0.000) 20.607 8.937 ( -19.023 -10.983 0.000) 21.966 9.396 ( 12.273 7.086 0.000) 14.172 9.899 ( -3.257 -1.880 0.000) 3.761 9.926 ( -3.827 -2.210 0.000) 4.419 10.519 ( 0.227 0.131 0.000) 0.262 12.267 ( -24.731 -14.279 0.000) 28.557 12.782 ( -24.300 -14.029 0.000) 28.059 13.655 ( 12.115 6.994 0.000) 13.989 14.639 ( -2.540 -1.467 0.000) 2.933 ======================= Grid point 4 (5/90) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.822 ( 19.063 11.006 0.000) 22.012 2.372 ( 16.975 9.800 0.000) 19.601 2.498 ( 3.532 2.039 0.000) 4.079 2.649 ( 15.732 9.083 0.000) 18.166 2.964 ( 4.104 2.369 0.000) 4.739 3.207 ( 4.670 2.696 0.000) 5.393 3.954 ( 16.588 9.577 0.000) 19.155 3.962 ( 21.086 12.174 0.000) 24.348 4.297 ( 18.627 10.754 0.000) 21.509 4.588 ( 32.431 18.724 0.000) 37.449 5.116 ( -0.309 -0.179 0.000) 0.357 5.304 ( 6.031 3.482 0.000) 6.964 7.390 ( 5.538 3.197 0.000) 6.395 7.424 ( 4.247 2.452 0.000) 4.904 8.025 ( -10.727 -6.193 0.000) 12.386 8.589 ( -10.329 -5.963 0.000) 11.926 9.459 ( -3.910 -2.257 0.000) 4.515 9.863 ( 0.011 0.006 0.000) 0.013 9.879 ( -0.413 -0.238 0.000) 0.476 10.475 ( -3.808 -2.199 0.000) 4.397 11.652 ( -27.933 -16.127 0.000) 32.254 12.180 ( -26.937 -15.552 0.000) 31.104 13.931 ( 10.187 5.881 0.000) 11.763 14.573 ( -3.218 -1.858 0.000) 3.715 ======================= Grid point 5 (6/90) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.236 ( 16.375 9.454 0.000) 18.908 2.598 ( 4.600 2.656 0.000) 5.311 2.714 ( 12.459 7.193 0.000) 14.387 2.974 ( 12.260 7.079 0.000) 14.157 3.059 ( 4.058 2.343 0.000) 4.686 3.314 ( 4.470 2.580 0.000) 5.161 4.181 ( 4.744 2.739 0.000) 5.478 4.380 ( 15.484 8.939 0.000) 17.879 4.666 ( 13.043 7.530 0.000) 15.060 5.007 ( -7.404 -4.275 0.000) 8.550 5.291 ( 27.180 15.692 0.000) 31.384 5.592 ( 15.120 8.730 0.000) 17.459 7.499 ( 4.541 2.622 0.000) 5.244 7.503 ( 3.387 1.956 0.000) 3.911 7.905 ( 0.767 0.443 0.000) 0.886 8.493 ( 2.541 1.467 0.000) 2.934 9.322 ( -6.345 -3.663 0.000) 7.326 9.875 ( 0.369 0.213 0.000) 0.426 9.881 ( -0.083 -0.048 0.000) 0.095 10.351 ( -6.719 -3.879 0.000) 7.759 10.997 ( -27.945 -16.134 0.000) 32.268 11.562 ( -26.055 -15.043 0.000) 30.085 14.086 ( 2.929 1.691 0.000) 3.382 14.489 ( -4.002 -2.310 0.000) 4.621 ======================= Grid point 6 (7/90) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.566 ( 11.942 6.895 0.000) 13.789 2.687 ( 2.741 1.583 0.000) 3.165 2.947 ( 7.703 4.447 0.000) 8.894 3.150 ( 3.652 2.109 0.000) 4.217 3.213 ( 8.380 4.838 0.000) 9.676 3.410 ( 3.745 2.162 0.000) 4.324 4.245 ( 1.749 1.010 0.000) 2.020 4.684 ( 10.753 6.208 0.000) 12.416 4.807 ( -9.398 -5.426 0.000) 10.852 4.897 ( 6.930 4.001 0.000) 8.002 5.823 ( 18.542 10.705 0.000) 21.410 5.906 ( 11.196 6.464 0.000) 12.928 7.605 ( 5.526 3.190 0.000) 6.380 7.623 ( 6.201 3.580 0.000) 7.160 8.047 ( 10.245 5.915 0.000) 11.830 8.710 ( 15.594 9.003 0.000) 18.006 9.213 ( -2.446 -1.412 0.000) 2.825 9.852 ( -2.513 -1.451 0.000) 2.902 9.859 ( -1.916 -1.106 0.000) 2.213 10.170 ( -8.801 -5.081 0.000) 10.162 10.394 ( -23.265 -13.432 0.000) 26.864 10.980 ( -24.256 -14.004 0.000) 28.008 14.080 ( -2.773 -1.601 0.000) 3.202 14.390 ( -4.365 -2.520 0.000) 5.041 ======================= Grid point 7 (8/90) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.723 ( 0.549 0.317 0.000) 0.634 2.779 ( 6.277 3.624 0.000) 7.248 3.074 ( 3.374 1.948 0.000) 3.895 3.221 ( 2.321 1.340 0.000) 2.680 3.360 ( 4.254 2.456 0.000) 4.912 3.482 ( 2.281 1.317 0.000) 2.634 4.289 ( 2.353 1.359 0.000) 2.718 4.597 ( -8.066 -4.657 0.000) 9.314 4.875 ( 5.696 3.289 0.000) 6.577 5.000 ( 2.320 1.340 0.000) 2.679 6.101 ( 5.624 3.247 0.000) 6.494 6.148 ( 9.488 5.478 0.000) 10.955 7.740 ( 5.273 3.044 0.000) 6.089 7.767 ( 5.504 3.178 0.000) 6.356 8.294 ( 9.104 5.256 0.000) 10.512 9.156 ( 21.064 12.161 0.000) 24.323 9.222 ( 3.009 1.737 0.000) 3.475 9.778 ( -3.304 -1.908 0.000) 3.815 9.798 ( -2.821 -1.629 0.000) 3.258 9.957 ( -8.914 -5.146 0.000) 10.293 9.962 ( -13.224 -7.635 0.000) 15.269 10.440 ( -22.046 -12.728 0.000) 25.457 13.996 ( -3.568 -2.060 0.000) 4.120 14.300 ( -3.083 -1.780 0.000) 3.559 ======================= Grid point 8 (9/90) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.726 ( 0.000 0.000 0.000) 0.000 2.852 ( 0.000 0.000 0.000) 0.000 3.111 ( 0.000 0.000 0.000) 0.000 3.249 ( 0.000 0.000 0.000) 0.000 3.409 ( 0.000 0.000 0.000) 0.000 3.509 ( 0.000 0.000 0.000) 0.000 4.336 ( 0.000 0.000 0.000) 0.000 4.480 ( 0.000 0.000 0.000) 0.000 4.943 ( 0.000 0.000 0.000) 0.000 5.022 ( 0.000 0.000 0.000) 0.000 6.166 ( 0.000 0.000 0.000) 0.000 6.258 ( 0.000 0.000 0.000) 0.000 7.808 ( 0.000 0.000 0.000) 0.000 7.838 ( 0.000 0.000 0.000) 0.000 8.405 ( 0.000 0.000 0.000) 0.000 9.285 ( 0.000 0.000 0.000) 0.000 9.504 ( 0.000 0.000 0.000) 0.000 9.733 ( 0.000 0.000 0.000) 0.000 9.759 ( 0.000 0.000 0.000) 0.000 9.811 ( 0.000 0.000 0.000) 0.000 9.828 ( 0.000 0.000 0.000) 0.000 10.082 ( -0.000 -0.000 0.000) 0.000 13.949 ( 0.000 0.000 0.000) 0.000 14.262 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 18 (10/90) ======================= q-point: ( 0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( 11.392 19.732 0.000) 22.785 1.235 ( 16.735 28.986 0.000) 33.470 1.702 ( 11.780 20.403 0.000) 23.559 2.048 ( 27.483 47.602 0.000) 54.966 2.303 ( 22.077 38.239 0.000) 44.154 2.524 ( -2.577 -4.463 0.000) 5.154 2.782 ( 1.912 3.312 0.000) 3.824 2.993 ( 1.966 3.406 0.000) 3.933 3.258 ( 8.694 15.059 0.000) 17.389 3.276 ( 9.999 17.319 0.000) 19.998 5.181 ( -4.373 -7.574 0.000) 8.746 5.374 ( -1.000 -1.732 0.000) 2.000 6.914 ( 7.166 12.413 0.000) 14.333 7.002 ( 6.390 11.068 0.000) 12.780 8.468 ( 27.998 48.494 0.000) 55.996 8.946 ( -11.548 -20.001 0.000) 23.096 9.589 ( -13.642 -23.628 0.000) 27.283 10.039 ( -2.631 -4.558 0.000) 5.263 10.066 ( -3.577 -6.195 0.000) 7.153 10.420 ( 3.600 6.236 0.000) 7.200 12.894 ( -9.722 -16.839 0.000) 19.444 13.359 ( -8.018 -13.887 0.000) 16.035 13.422 ( 1.321 2.288 0.000) 2.642 14.691 ( -0.786 -1.361 0.000) 1.572 ======================= Grid point 19 (11/90) ======================= q-point: ( 0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( 15.223 17.344 0.000) 23.077 1.794 ( 16.101 24.178 0.000) 29.049 2.139 ( 13.609 20.526 0.000) 24.627 2.457 ( -1.090 -1.511 0.000) 1.863 2.863 ( 2.376 5.086 0.000) 5.613 2.993 ( 31.733 33.530 0.000) 46.165 3.082 ( 3.138 5.187 0.000) 6.062 3.090 ( 27.224 29.029 0.000) 39.797 3.631 ( 15.408 18.053 0.000) 23.735 3.689 ( 17.147 16.618 0.000) 23.878 5.080 ( -1.433 -2.078 0.000) 2.524 5.328 ( -1.922 -2.473 0.000) 3.132 7.197 ( 7.593 15.923 0.000) 17.640 7.258 ( 7.130 14.376 0.000) 16.047 8.521 ( -14.767 -16.741 0.000) 22.323 9.099 ( -16.238 -19.110 0.000) 25.077 9.209 ( 17.441 14.828 0.000) 22.892 9.933 ( -3.310 -7.038 0.000) 7.778 9.953 ( -3.251 -1.310 0.000) 3.505 10.506 ( 1.556 1.375 0.000) 2.077 12.475 ( -17.487 -18.821 0.000) 25.691 12.977 ( -16.550 -18.680 0.000) 24.957 13.548 ( 7.693 7.286 0.000) 10.596 14.641 ( -1.752 -4.028 0.000) 4.392 ======================= Grid point 20 (12/90) ======================= q-point: ( 0.19 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.641 ( 16.466 15.418 0.000) 22.558 2.265 ( 12.765 19.002 0.000) 22.891 2.468 ( 2.193 2.264 0.000) 3.152 2.562 ( 11.711 19.466 0.000) 22.717 2.962 ( 2.198 6.592 0.000) 6.949 3.199 ( 2.990 7.352 0.000) 7.937 3.730 ( 22.141 18.303 0.000) 28.727 3.754 ( 20.479 17.255 0.000) 26.779 4.108 ( 17.079 15.474 0.000) 23.046 4.254 ( 27.895 21.080 0.000) 34.964 5.103 ( 3.002 3.208 0.000) 4.393 5.267 ( -0.722 -2.626 0.000) 2.724 7.453 ( 1.893 17.468 0.000) 17.570 7.495 ( 1.422 16.596 0.000) 16.657 8.136 ( -11.920 -11.831 0.000) 16.794 8.683 ( -11.764 -13.764 0.000) 18.106 9.418 ( 3.935 -3.891 0.000) 5.533 9.838 ( 0.511 -6.059 0.000) 6.080 9.899 ( -3.064 0.739 0.000) 3.152 10.498 ( -1.760 -2.348 0.000) 2.935 11.927 ( -23.169 -19.183 0.000) 30.080 12.439 ( -22.344 -19.528 0.000) 29.675 13.794 ( 10.990 5.992 0.000) 12.517 14.559 ( -1.246 -6.665 0.000) 6.780 ======================= Grid point 21 (13/90) ======================= q-point: ( 0.25 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.067 ( 15.664 13.091 0.000) 20.414 2.528 ( 5.616 2.162 0.000) 6.018 2.659 ( 8.149 16.497 0.000) 18.400 2.928 ( 8.525 18.250 0.000) 20.143 3.068 ( 1.618 7.756 0.000) 7.923 3.328 ( 1.931 9.623 0.000) 9.815 4.111 ( 8.083 5.790 0.000) 9.942 4.195 ( 16.439 10.695 0.000) 19.612 4.512 ( 14.233 10.243 0.000) 17.536 4.974 ( 28.732 19.280 0.000) 34.601 5.082 ( -5.798 -3.309 0.000) 6.676 5.422 ( 14.070 8.369 0.000) 16.371 7.612 ( -3.265 17.786 0.000) 18.084 7.638 ( -4.575 18.552 0.000) 19.108 7.908 ( -3.826 -4.557 0.000) 5.950 8.448 ( -1.738 -7.983 0.000) 8.170 9.361 ( -3.012 -6.157 0.000) 6.855 9.826 ( 3.417 -4.467 0.000) 5.624 9.869 ( -0.400 -0.344 0.000) 0.528 10.405 ( -4.589 -4.833 0.000) 6.664 11.305 ( -26.239 -18.057 0.000) 31.852 11.841 ( -24.312 -17.819 0.000) 30.143 13.993 ( 7.616 -0.150 0.000) 7.618 14.469 ( -0.483 -8.342 0.000) 8.356 ======================= Grid point 22 (14/90) ======================= q-point: ( 0.31 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.434 ( 12.824 10.032 0.000) 16.282 2.630 ( 4.454 0.522 0.000) 4.485 2.930 ( 5.074 13.546 0.000) 14.465 3.171 ( 0.813 8.632 0.000) 8.671 3.220 ( 4.476 17.137 0.000) 17.712 3.454 ( 0.145 11.599 0.000) 11.600 4.221 ( 2.400 1.376 0.000) 2.767 4.537 ( 13.084 6.450 0.000) 14.588 4.797 ( 9.450 5.335 0.000) 10.852 4.906 ( -8.507 -5.874 0.000) 10.338 5.586 ( 22.202 13.437 0.000) 25.951 5.768 ( 13.431 8.837 0.000) 16.077 7.730 ( -3.552 18.855 0.000) 19.187 7.742 ( -5.534 21.022 0.000) 21.738 7.927 ( 6.900 2.239 0.000) 7.255 8.488 ( 12.391 -2.201 0.000) 12.585 9.243 ( -3.565 -3.755 0.000) 5.178 9.835 ( 1.619 -3.692 0.000) 4.031 9.858 ( -0.293 -2.125 0.000) 2.145 10.250 ( -6.684 -6.133 0.000) 9.072 10.683 ( -25.298 -14.879 0.000) 29.349 11.253 ( -23.854 -15.556 0.000) 28.478 14.048 ( 2.223 -5.178 0.000) 5.635 14.375 ( -0.465 -8.660 0.000) 8.673 ======================= Grid point 23 (15/90) ======================= q-point: ( 0.38 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.684 ( 2.489 -1.748 0.000) 3.041 2.702 ( 8.289 6.538 0.000) 10.557 3.101 ( 0.898 10.390 0.000) 10.429 3.265 ( -0.553 9.062 0.000) 9.078 3.423 ( -0.200 15.681 0.000) 15.682 3.560 ( -2.240 12.839 0.000) 13.033 4.264 ( 1.874 0.970 0.000) 2.110 4.691 ( -8.679 -5.931 0.000) 10.512 4.777 ( 9.030 2.904 0.000) 9.485 4.949 ( 4.650 1.220 0.000) 4.808 6.005 ( 14.043 7.329 0.000) 15.840 6.028 ( 7.922 5.577 0.000) 9.688 7.869 ( -3.115 19.577 0.000) 19.823 7.874 ( -4.791 22.507 0.000) 23.011 8.145 ( 12.370 3.794 0.000) 12.939 8.802 ( 23.358 -0.548 0.000) 23.365 9.193 ( 0.884 -0.506 0.000) 1.018 9.797 ( -2.451 -5.404 0.000) 5.934 9.801 ( -1.416 -2.711 0.000) 3.059 10.063 ( -7.785 -5.008 0.000) 9.257 10.170 ( -18.829 -8.846 0.000) 20.804 10.704 ( -22.634 -13.136 0.000) 26.170 13.992 ( -0.864 -6.573 0.000) 6.629 14.284 ( -0.341 -7.579 0.000) 7.587 ======================= Grid point 24 (16/90) ======================= q-point: ( 0.44 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.693 ( 1.657 -2.942 0.000) 3.377 2.845 ( 2.521 2.939 0.000) 3.873 3.177 ( -2.590 8.035 0.000) 8.442 3.323 ( -3.028 8.349 0.000) 8.881 3.525 ( -4.874 13.510 0.000) 14.363 3.624 ( -5.315 12.698 0.000) 13.765 4.315 ( 2.478 1.060 0.000) 2.695 4.514 ( -5.250 -3.222 0.000) 6.160 4.906 ( 4.117 -0.207 0.000) 4.122 4.999 ( 1.733 -1.401 0.000) 2.229 6.156 ( 2.475 2.143 0.000) 3.273 6.219 ( 5.344 1.510 0.000) 5.553 7.985 ( -5.994 17.349 0.000) 18.355 7.993 ( -7.919 21.007 0.000) 22.450 8.345 ( 6.645 -0.155 0.000) 6.647 9.177 ( 20.867 -9.781 0.000) 23.045 9.256 ( 3.991 1.510 0.000) 4.267 9.680 ( -0.947 -9.268 0.000) 9.316 9.778 ( 1.597 1.120 0.000) 1.951 9.889 ( -7.880 -0.213 0.000) 7.882 9.917 ( -5.209 0.591 0.000) 5.243 10.232 ( -17.619 -6.283 0.000) 18.706 13.922 ( 0.299 -4.884 0.000) 4.894 14.223 ( 1.272 -5.592 0.000) 5.735 ======================= Grid point 35 (17/90) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.573 ( 11.290 19.555 0.000) 22.580 2.259 ( 11.589 20.072 0.000) 23.177 2.464 ( 2.018 3.495 0.000) 4.036 2.572 ( 12.543 21.726 0.000) 25.087 2.983 ( 3.849 6.667 0.000) 7.699 3.216 ( 4.664 8.079 0.000) 9.329 3.616 ( 15.343 26.576 0.000) 30.687 3.650 ( 14.488 25.094 0.000) 28.976 4.048 ( 10.930 18.932 0.000) 21.860 4.092 ( 16.193 28.046 0.000) 32.385 5.091 ( 2.351 4.072 0.000) 4.701 5.262 ( -2.375 -4.113 0.000) 4.749 7.550 ( 10.150 17.581 0.000) 20.301 7.589 ( 9.973 17.273 0.000) 19.945 8.184 ( -8.992 -15.574 0.000) 17.983 8.718 ( -10.396 -18.007 0.000) 20.792 9.342 ( 0.303 0.524 0.000) 0.605 9.791 ( -3.594 -6.225 0.000) 7.188 9.938 ( -0.787 -1.364 0.000) 1.575 10.499 ( -1.254 -2.172 0.000) 2.508 12.038 ( -14.114 -24.446 0.000) 28.228 12.539 ( -14.086 -24.398 0.000) 28.172 13.720 ( 5.187 8.984 0.000) 10.374 14.528 ( -3.961 -6.861 0.000) 7.922 ======================= Grid point 36 (18/90) ======================= q-point: ( 0.19 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.967 ( 12.684 16.672 0.000) 20.949 2.471 ( 3.753 3.308 0.000) 5.003 2.708 ( 8.332 18.867 0.000) 20.625 2.989 ( 9.783 22.212 0.000) 24.271 3.122 ( 2.908 8.943 0.000) 9.404 3.397 ( 4.123 12.226 0.000) 12.902 4.036 ( 8.812 10.216 0.000) 13.491 4.055 ( 12.991 14.216 0.000) 19.258 4.409 ( 11.095 14.267 0.000) 18.073 4.727 ( 23.442 25.228 0.000) 34.438 5.145 ( -5.121 -3.585 0.000) 6.252 5.288 ( 10.821 9.477 0.000) 14.384 7.807 ( -0.443 7.468 0.000) 7.481 7.901 ( 2.272 22.228 0.000) 22.344 7.978 ( -3.201 5.327 0.000) 6.214 8.411 ( -6.235 -12.693 0.000) 14.141 9.313 ( 0.180 -5.242 0.000) 5.245 9.714 ( 1.819 -5.387 0.000) 5.685 9.886 ( -2.323 -2.071 0.000) 3.112 10.419 ( -3.366 -5.594 0.000) 6.528 11.508 ( -19.412 -22.421 0.000) 29.657 12.020 ( -18.406 -21.933 0.000) 28.633 13.872 ( 5.445 1.567 0.000) 5.666 14.385 ( -2.218 -10.010 0.000) 10.252 ======================= Grid point 37 (19/90) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.333 ( 11.827 13.142 0.000) 17.680 2.562 ( 3.943 1.332 0.000) 4.162 3.010 ( 4.977 17.597 0.000) 18.287 3.259 ( 1.436 10.911 0.000) 11.005 3.351 ( 5.524 23.160 0.000) 23.810 3.593 ( 1.585 16.491 0.000) 16.567 4.189 ( 3.228 2.327 0.000) 3.980 4.381 ( 12.151 7.630 0.000) 14.348 4.701 ( 8.880 8.547 0.000) 12.325 4.982 ( -7.264 -6.572 0.000) 9.796 5.347 ( 22.048 17.619 0.000) 28.223 5.631 ( 13.621 11.893 0.000) 18.083 7.796 ( 3.144 -1.298 0.000) 3.401 8.103 ( -5.595 24.122 0.000) 24.762 8.113 ( -5.390 26.660 0.000) 27.199 8.282 ( 4.176 -7.939 0.000) 8.970 9.248 ( -1.776 -4.648 0.000) 4.976 9.734 ( 4.788 -3.665 0.000) 6.030 9.842 ( -0.548 -2.041 0.000) 2.113 10.278 ( -4.831 -7.921 0.000) 9.278 10.935 ( -21.991 -18.797 0.000) 28.930 11.475 ( -20.612 -18.516 0.000) 27.707 13.931 ( 3.707 -5.465 0.000) 6.604 14.261 ( 0.446 -11.600 0.000) 11.609 ======================= Grid point 38 (20/90) ======================= q-point: ( 0.31 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.620 ( 2.599 -1.422 0.000) 2.962 2.629 ( 9.034 9.323 0.000) 12.982 3.227 ( 0.596 15.584 0.000) 15.596 3.389 ( -0.214 12.578 0.000) 12.580 3.635 ( -0.036 23.397 0.000) 23.397 3.773 ( -1.974 19.640 0.000) 19.739 4.241 ( 1.839 0.768 0.000) 1.993 4.631 ( 10.550 2.822 0.000) 10.921 4.775 ( -8.211 -6.851 0.000) 10.694 4.881 ( 5.059 3.106 0.000) 5.936 5.821 ( 16.409 9.733 0.000) 19.078 5.939 ( 9.725 7.785 0.000) 12.457 7.935 ( 11.180 2.515 0.000) 11.460 8.240 ( -7.324 25.920 0.000) 26.935 8.276 ( -7.960 29.832 0.000) 30.875 8.405 ( 17.067 -5.454 0.000) 17.917 9.181 ( -0.999 -2.352 0.000) 2.555 9.771 ( 1.996 -2.012 0.000) 2.834 9.792 ( -2.762 -4.301 0.000) 5.112 10.109 ( -4.811 -7.663 0.000) 9.049 10.401 ( -19.745 -13.309 0.000) 23.812 10.944 ( -20.790 -15.167 0.000) 25.734 13.904 ( 1.713 -8.324 0.000) 8.498 14.168 ( 2.051 -11.188 0.000) 11.375 ======================= Grid point 39 (21/90) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.629 ( 1.605 -3.448 0.000) 3.803 2.825 ( 4.637 5.625 0.000) 7.290 3.344 ( -3.594 13.489 0.000) 13.960 3.492 ( -3.169 13.141 0.000) 13.517 3.808 ( -5.978 21.363 0.000) 22.184 3.908 ( -6.302 20.950 0.000) 21.877 4.285 ( 2.125 1.091 0.000) 2.389 4.584 ( -6.760 -3.884 0.000) 7.796 4.801 ( 7.476 -0.309 0.000) 7.483 4.946 ( 2.001 -1.499 0.000) 2.500 6.109 ( 9.508 2.784 0.000) 9.907 6.119 ( 4.889 3.075 0.000) 5.775 8.171 ( 11.105 2.266 0.000) 11.333 8.358 ( -8.601 23.678 0.000) 25.192 8.429 ( -9.771 30.154 0.000) 31.698 8.701 ( 21.863 -8.093 0.000) 23.313 9.194 ( 3.902 0.724 0.000) 3.968 9.641 ( -5.789 -9.671 0.000) 11.271 9.762 ( -0.130 -1.287 0.000) 1.293 9.981 ( -3.322 -3.230 0.000) 4.633 10.023 ( -11.761 -6.349 0.000) 13.365 10.473 ( -17.885 -9.180 0.000) 20.103 13.845 ( 1.225 -7.352 0.000) 7.453 14.108 ( 3.005 -9.476 0.000) 9.942 ======================= Grid point 40 (22/90) ======================= q-point: ( 0.44 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.623 ( 2.112 -3.658 0.000) 4.224 2.895 ( -1.143 1.979 0.000) 2.285 3.380 ( -6.798 11.775 0.000) 13.596 3.532 ( -6.860 11.882 0.000) 13.720 3.861 ( -10.663 18.469 0.000) 21.326 3.961 ( -11.303 19.578 0.000) 22.606 4.318 ( 0.549 -0.952 0.000) 1.099 4.496 ( -1.264 2.188 0.000) 2.527 4.873 ( 1.642 -2.844 0.000) 3.284 4.945 ( 2.157 -3.736 0.000) 4.313 6.177 ( 0.277 -0.479 0.000) 0.553 6.206 ( 1.637 -2.836 0.000) 3.275 8.296 ( 2.436 -4.219 0.000) 4.871 8.397 ( -12.551 21.740 0.000) 25.103 8.504 ( -15.797 27.361 0.000) 31.594 8.876 ( 10.359 -17.943 0.000) 20.718 9.281 ( -0.485 0.840 0.000) 0.970 9.488 ( 4.839 -8.382 0.000) 9.679 9.788 ( -0.356 0.616 0.000) 0.711 9.856 ( 1.775 -3.075 0.000) 3.550 9.935 ( -0.315 0.545 0.000) 0.630 10.241 ( -3.164 5.480 0.000) 6.327 13.816 ( 3.064 -5.307 0.000) 6.128 14.086 ( 4.535 -7.855 0.000) 9.071 ======================= Grid point 53 (23/90) ======================= q-point: ( 0.19 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.295 ( 9.048 15.671 0.000) 18.095 2.533 ( 1.688 2.924 0.000) 3.376 3.064 ( 9.332 16.164 0.000) 18.664 3.307 ( 5.354 9.274 0.000) 10.709 3.430 ( 12.363 21.414 0.000) 24.727 3.673 ( 8.478 14.685 0.000) 16.957 4.169 ( 2.157 3.736 0.000) 4.314 4.305 ( 6.263 10.848 0.000) 12.526 4.669 ( 6.541 11.330 0.000) 13.082 5.015 ( -4.789 -8.295 0.000) 9.579 5.230 ( 13.948 24.158 0.000) 27.896 5.566 ( 9.185 15.909 0.000) 18.370 7.759 ( -1.128 -1.953 0.000) 2.256 8.191 ( -3.447 -5.971 0.000) 6.895 8.305 ( 9.464 16.392 0.000) 18.928 8.334 ( 10.018 17.352 0.000) 20.036 9.231 ( -1.745 -3.023 0.000) 3.490 9.657 ( 0.123 0.212 0.000) 0.245 9.838 ( -1.184 -2.051 0.000) 2.368 10.276 ( -4.953 -8.579 0.000) 9.907 11.037 ( -13.980 -24.213 0.000) 27.959 11.567 ( -13.330 -23.088 0.000) 26.660 13.862 ( -1.238 -2.145 0.000) 2.477 14.187 ( -5.265 -9.119 0.000) 10.529 ======================= Grid point 54 (24/90) ======================= q-point: ( 0.25 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.576 ( 1.365 -0.086 0.000) 1.368 2.584 ( 8.136 11.619 0.000) 14.184 3.353 ( 4.801 16.491 0.000) 17.175 3.488 ( 3.509 11.491 0.000) 12.015 3.830 ( 6.765 23.837 0.000) 24.778 3.962 ( 4.498 19.384 0.000) 19.899 4.216 ( 1.555 0.620 0.000) 1.674 4.496 ( 7.460 3.816 0.000) 8.380 4.831 ( -6.431 -7.932 0.000) 10.211 4.853 ( 3.972 6.584 0.000) 7.690 5.666 ( 13.573 13.686 0.000) 19.275 5.864 ( 8.703 10.355 0.000) 13.527 7.804 ( 5.909 2.876 0.000) 6.572 8.146 ( 5.671 -4.231 0.000) 7.076 8.565 ( 0.010 19.894 0.000) 19.894 8.636 ( 0.785 23.210 0.000) 23.223 9.176 ( -1.391 -2.762 0.000) 3.093 9.710 ( 3.667 1.447 0.000) 3.942 9.809 ( -1.642 -0.701 0.000) 1.785 10.089 ( -4.474 -10.726 0.000) 11.621 10.558 ( -15.690 -18.402 0.000) 24.183 11.100 ( -16.010 -18.872 0.000) 24.748 13.805 ( 0.022 -6.281 0.000) 6.281 14.036 ( -0.841 -10.089 0.000) 10.124 ======================= Grid point 55 (25/90) ======================= q-point: ( 0.31 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.577 ( 0.603 -2.792 0.000) 2.856 2.802 ( 5.589 7.762 0.000) 9.564 3.545 ( -1.512 15.900 0.000) 15.972 3.659 ( 0.977 13.918 0.000) 13.952 4.097 ( -2.191 18.915 0.000) 19.041 4.198 ( -1.164 21.144 0.000) 21.176 4.265 ( 2.463 2.733 0.000) 3.679 4.650 ( 8.753 -0.734 0.000) 8.783 4.666 ( -5.572 -1.705 0.000) 5.827 4.932 ( -0.252 2.574 0.000) 2.587 5.962 ( 10.353 3.862 0.000) 11.050 6.053 ( 5.558 2.756 0.000) 6.204 7.997 ( 10.768 4.213 0.000) 11.563 8.299 ( 15.269 -3.832 0.000) 15.743 8.720 ( -5.026 19.735 0.000) 20.365 8.846 ( -3.686 24.329 0.000) 24.606 9.145 ( 1.307 -1.408 0.000) 1.921 9.695 ( -8.962 -4.892 0.000) 10.210 9.757 ( -0.132 -0.371 0.000) 0.394 9.959 ( 0.198 -6.838 0.000) 6.840 10.165 ( -12.520 -8.820 0.000) 15.315 10.653 ( -15.605 -13.467 0.000) 20.613 13.750 ( 1.148 -6.320 0.000) 6.423 13.953 ( 2.528 -9.709 0.000) 10.033 ======================= Grid point 56 (26/90) ======================= q-point: ( 0.38 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.556 ( 1.171 -3.554 0.000) 3.742 2.924 ( 1.309 4.127 0.000) 4.330 3.630 ( -6.072 14.627 0.000) 15.837 3.773 ( -4.726 14.303 0.000) 15.064 4.169 ( -4.579 10.666 0.000) 11.608 4.298 ( -0.297 -0.466 0.000) 0.552 4.330 ( -6.352 17.752 0.000) 18.854 4.631 ( -6.277 12.567 0.000) 14.048 4.790 ( 7.303 0.471 0.000) 7.318 4.900 ( -3.496 -1.808 0.000) 3.935 6.106 ( 6.070 -3.418 0.000) 6.967 6.126 ( 3.512 -3.009 0.000) 4.625 8.194 ( 6.653 1.047 0.000) 6.735 8.520 ( 13.913 -8.266 0.000) 16.183 8.778 ( -8.042 15.264 0.000) 17.253 8.977 ( -8.195 20.560 0.000) 22.133 9.231 ( 8.292 2.150 0.000) 8.566 9.453 ( -10.697 -6.562 0.000) 12.550 9.736 ( 3.201 -3.225 0.000) 4.544 9.923 ( 0.676 -2.900 0.000) 2.978 9.930 ( -11.290 0.484 0.000) 11.300 10.357 ( -7.212 -2.607 0.000) 7.668 13.721 ( 1.894 -4.718 0.000) 5.084 13.921 ( 4.244 -8.784 0.000) 9.755 ======================= Grid point 70 (27/90) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.557 ( -1.009 -1.747 0.000) 2.017 2.792 ( 5.171 8.956 0.000) 10.341 3.663 ( 7.987 13.834 0.000) 15.974 3.708 ( 6.051 10.480 0.000) 12.101 4.222 ( 0.234 0.406 0.000) 0.469 4.250 ( 8.485 14.696 0.000) 16.969 4.334 ( 9.586 16.603 0.000) 19.171 4.538 ( 0.477 0.825 0.000) 0.953 4.715 ( -0.428 -0.740 0.000) 0.855 4.966 ( 2.784 4.823 0.000) 5.569 5.878 ( 4.142 7.174 0.000) 8.284 6.012 ( 2.218 3.842 0.000) 4.436 7.920 ( 4.879 8.451 0.000) 9.758 8.139 ( 2.217 3.840 0.000) 4.434 8.869 ( 6.062 10.500 0.000) 12.124 9.004 ( 7.722 13.375 0.000) 15.444 9.124 ( -1.459 -2.528 0.000) 2.919 9.757 ( 0.403 0.698 0.000) 0.806 9.817 ( 0.093 0.160 0.000) 0.185 9.861 ( -6.169 -10.686 0.000) 12.339 10.238 ( -6.581 -11.399 0.000) 13.162 10.726 ( -10.340 -17.909 0.000) 20.679 13.704 ( -2.003 -3.469 0.000) 4.005 13.874 ( -3.451 -5.977 0.000) 6.902 ======================= Grid point 71 (28/90) ======================= q-point: ( 0.31 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.517 ( -0.482 -2.916 0.000) 2.955 2.935 ( 2.813 5.323 0.000) 6.020 3.855 ( -1.676 14.728 0.000) 14.823 3.928 ( 4.154 12.397 0.000) 13.074 4.231 ( 0.404 0.934 0.000) 1.018 4.330 ( -2.588 -1.548 0.000) 3.015 4.484 ( -2.793 2.208 0.000) 3.560 4.647 ( 9.226 2.581 0.000) 9.580 4.881 ( 2.017 21.726 0.000) 21.820 5.049 ( -2.798 11.745 0.000) 12.073 5.957 ( 4.219 -4.658 0.000) 6.285 6.021 ( 1.283 -6.366 0.000) 6.494 8.113 ( 6.795 7.163 0.000) 9.873 8.279 ( 8.796 1.980 0.000) 9.016 8.975 ( -3.710 5.774 0.000) 6.863 9.110 ( 4.341 -2.892 0.000) 5.217 9.187 ( 0.279 9.719 0.000) 9.723 9.632 ( -10.658 -0.335 0.000) 10.663 9.665 ( -2.950 -9.395 0.000) 9.847 9.848 ( 3.389 -4.320 0.000) 5.490 10.142 ( -5.113 6.319 0.000) 8.128 10.423 ( -6.989 -9.026 0.000) 11.415 13.664 ( 0.407 -2.312 0.000) 2.348 13.793 ( 0.871 -6.108 0.000) 6.170 ======================= Grid point 72 (29/90) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.496 ( 1.308 -2.266 0.000) 2.617 2.987 ( -1.240 2.147 0.000) 2.479 3.915 ( -7.671 13.286 0.000) 15.342 4.038 ( -6.332 10.968 0.000) 12.664 4.261 ( -0.516 0.894 0.000) 1.033 4.266 ( 0.719 -1.245 0.000) 1.438 4.457 ( 1.777 -3.077 0.000) 3.553 4.746 ( 3.131 -5.423 0.000) 6.262 5.031 ( -12.901 22.346 0.000) 25.803 5.090 ( -11.027 19.100 0.000) 22.055 5.964 ( 6.075 -10.522 0.000) 12.150 5.986 ( 6.152 -10.656 0.000) 12.305 8.225 ( -1.095 1.897 0.000) 2.190 8.389 ( 2.550 -4.417 0.000) 5.101 8.950 ( -2.302 3.988 0.000) 4.604 9.151 ( 4.462 -7.729 0.000) 8.924 9.224 ( -3.712 6.429 0.000) 7.424 9.525 ( -5.713 9.895 0.000) 11.426 9.588 ( 5.241 -9.078 0.000) 10.483 9.854 ( 2.390 -4.140 0.000) 4.781 10.108 ( -7.244 12.546 0.000) 14.487 10.335 ( 0.328 -0.567 0.000) 0.655 13.658 ( 0.983 -1.702 0.000) 1.966 13.772 ( 3.283 -5.686 0.000) 6.566 ======================= Grid point 88 (30/90) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.472 ( -0.733 -1.270 0.000) 1.466 3.009 ( 1.116 1.933 0.000) 2.232 4.116 ( 5.115 8.859 0.000) 10.229 4.125 ( 4.388 7.601 0.000) 8.777 4.244 ( 0.437 0.757 0.000) 0.874 4.276 ( -1.395 -2.416 0.000) 2.790 4.393 ( -4.095 -7.093 0.000) 8.190 4.668 ( -0.361 -0.625 0.000) 0.722 5.334 ( 11.651 20.181 0.000) 23.303 5.373 ( 9.514 16.479 0.000) 19.029 5.782 ( -6.607 -11.444 0.000) 13.214 5.806 ( -7.881 -13.651 0.000) 15.763 8.250 ( 2.814 4.873 0.000) 5.627 8.345 ( 1.719 2.977 0.000) 3.438 9.013 ( -0.922 -1.596 0.000) 1.843 9.033 ( -1.084 -1.878 0.000) 2.168 9.303 ( 2.174 3.766 0.000) 4.349 9.464 ( -4.835 -8.374 0.000) 9.669 9.672 ( 1.654 2.866 0.000) 3.309 9.777 ( -1.606 -2.782 0.000) 3.213 10.279 ( 2.213 3.832 0.000) 4.425 10.305 ( -1.178 -2.040 0.000) 2.356 13.643 ( -0.140 -0.242 0.000) 0.279 13.711 ( -1.173 -2.032 0.000) 2.346 ======================= Grid point 271 (31/90) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.425 ( -0.000 -0.000 20.627) 20.627 0.425 ( 0.000 -0.000 20.627) 20.627 0.962 ( 0.000 0.000 47.084) 47.084 1.089 ( 0.000 0.000 -10.449) 10.449 1.089 ( 0.000 0.000 -10.449) 10.449 2.538 ( 0.000 0.000 -26.614) 26.614 2.756 ( 0.000 0.000 3.516) 3.516 2.756 ( 0.000 0.000 3.516) 3.516 2.903 ( 0.000 0.000 -2.436) 2.436 2.903 ( 0.000 -0.000 -2.436) 2.436 5.819 ( -0.000 -0.000 13.938) 13.938 6.386 ( 0.000 -0.000 -9.290) 9.290 6.669 ( 0.000 -0.000 1.629) 1.629 6.669 ( 0.000 0.000 1.629) 1.629 6.752 ( 0.000 -0.000 -1.647) 1.647 6.752 ( 0.000 0.000 -1.647) 1.647 10.162 ( -0.000 0.000 0.691) 0.691 10.162 ( 0.000 0.000 0.691) 0.691 10.196 ( 0.000 -0.000 -0.664) 0.664 10.196 ( -0.000 0.000 -0.664) 0.664 13.281 ( -0.000 0.000 1.995) 1.995 13.401 ( 0.000 -0.000 -3.049) 3.049 13.627 ( 0.000 -0.000 2.122) 2.122 13.699 ( 0.000 0.000 -1.027) 1.027 ======================= Grid point 272 (32/90) ======================= q-point: ( 0.06 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.835 ( 25.824 14.910 10.268) 31.538 0.963 ( 11.498 6.638 32.207) 34.836 1.298 ( 16.107 9.300 -8.670) 20.521 1.339 ( 43.110 24.890 15.197) 52.048 1.586 ( 34.485 19.910 -8.433) 40.703 2.463 ( -3.016 -1.741 -18.196) 18.526 2.776 ( 1.723 0.995 3.555) 4.074 2.925 ( 1.847 1.066 -2.462) 3.258 2.945 ( 13.332 7.697 -2.336) 15.571 3.024 ( 10.078 5.819 -2.252) 11.853 5.443 ( -15.270 -8.816 6.820) 18.905 5.503 ( -11.624 -6.711 6.517) 14.921 6.756 ( 7.257 4.190 1.493) 8.511 6.832 ( 6.700 3.868 -1.506) 7.882 7.670 ( 59.925 34.598 12.940) 70.395 8.803 ( 40.570 23.423 -40.656) 62.028 9.946 ( -18.791 -10.849 -1.198) 21.731 10.005 ( -2.464 -1.423 -10.592) 10.968 10.117 ( -3.649 -2.107 0.663) 4.265 10.150 ( -3.774 -2.179 -0.641) 4.405 13.171 ( -9.985 -5.765 3.396) 12.019 13.347 ( -5.010 -2.893 -4.871) 7.563 13.619 ( -0.719 -0.415 6.806) 6.856 14.167 ( 20.074 11.590 -28.368) 36.634 ======================= Grid point 273 (33/90) ======================= q-point: ( 0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( 12.550 7.246 26.264) 29.997 1.435 ( 24.900 14.376 5.676) 29.307 1.736 ( 20.195 11.659 -6.407) 24.183 2.222 ( 8.433 4.869 -18.644) 21.034 2.414 ( 45.671 26.368 5.189) 52.991 2.658 ( 29.877 17.249 0.335) 34.500 2.833 ( 3.127 1.805 3.694) 5.165 2.986 ( 3.352 1.935 -2.522) 4.620 3.310 ( 17.554 10.135 -2.928) 20.480 3.355 ( 18.073 10.434 -3.425) 21.148 5.210 ( -6.072 -3.505 5.693) 9.031 5.362 ( -3.572 -2.062 -0.616) 4.171 6.978 ( 11.078 6.396 1.192) 12.847 7.039 ( 10.351 5.976 -1.194) 12.012 8.815 ( 12.080 6.975 6.264) 15.291 8.893 ( 4.167 2.406 3.444) 5.918 9.479 ( -15.275 -8.819 5.410) 18.449 10.009 ( -5.236 -3.023 0.557) 6.071 10.036 ( -5.561 -3.210 -0.543) 6.444 10.205 ( 10.967 6.332 -22.279) 25.626 12.837 ( -18.317 -10.575 5.367) 21.821 13.134 ( -14.154 -8.172 -8.515) 18.428 13.634 ( 3.435 1.983 14.288) 14.828 14.427 ( 4.995 2.884 -21.846) 22.594 ======================= Grid point 274 (34/90) ======================= q-point: ( 0.19 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.547 ( 15.648 9.034 16.406) 24.406 1.968 ( 20.932 12.085 3.898) 24.482 2.192 ( 18.698 10.796 -5.247) 22.219 2.294 ( 2.788 1.610 -14.661) 15.011 2.917 ( 4.074 2.352 3.993) 6.170 3.076 ( 4.328 2.499 -2.557) 5.613 3.373 ( 34.665 20.014 4.271) 40.255 3.464 ( 33.690 19.451 5.647) 39.310 3.750 ( 20.111 11.611 -5.147) 23.786 3.841 ( 24.646 14.229 -5.289) 28.946 5.133 ( -0.610 -0.352 4.896) 4.946 5.294 ( -2.460 -1.420 -1.762) 3.343 7.226 ( 9.442 5.451 0.855) 10.936 7.269 ( 8.666 5.004 -0.853) 10.043 8.440 ( -17.577 -10.148 7.002) 21.470 8.823 ( -16.665 -9.621 -9.265) 21.357 9.584 ( 8.484 4.898 16.297) 19.015 9.903 ( -3.342 -1.929 0.378) 3.877 9.922 ( -3.745 -2.162 -0.370) 4.340 10.351 ( 1.630 0.941 -15.563) 15.677 12.344 ( -23.805 -13.744 7.112) 28.393 12.696 ( -22.899 -13.220 -7.686) 27.535 13.798 ( 9.875 5.701 13.289) 17.510 14.482 ( 0.690 0.398 -14.573) 14.595 ======================= Grid point 275 (35/90) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.923 ( 16.442 9.493 9.503) 21.231 2.394 ( 5.773 3.333 -9.583) 11.674 2.403 ( 16.621 9.596 2.952) 19.418 2.589 ( 15.374 8.876 -4.980) 18.438 3.019 ( 4.719 2.725 4.526) 7.084 3.182 ( 4.751 2.743 -2.480) 6.020 3.967 ( 18.264 10.544 2.973) 21.297 4.061 ( 16.871 9.740 6.292) 20.472 4.245 ( 21.744 12.554 -3.387) 25.335 4.504 ( 29.056 16.775 -7.617) 34.404 5.170 ( 2.289 1.321 4.416) 5.146 5.295 ( 5.790 3.343 -1.078) 6.772 7.395 ( 5.349 3.088 0.468) 6.194 7.419 ( 4.436 2.561 -0.466) 5.143 8.102 ( -10.652 -6.150 7.299) 14.302 8.493 ( -10.262 -5.925 -8.641) 14.666 9.608 ( -4.613 -2.663 13.666) 14.668 9.866 ( -0.052 -0.030 0.214) 0.222 9.876 ( -0.352 -0.203 -0.211) 0.458 10.305 ( -5.008 -2.891 -15.262) 16.321 11.757 ( -26.425 -15.257 9.075) 31.834 12.117 ( -26.212 -15.133 -6.041) 30.864 14.023 ( 8.232 4.753 8.789) 12.946 14.476 ( -1.112 -0.642 -9.122) 9.212 ======================= Grid point 276 (36/90) ======================= q-point: ( 0.31 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.289 ( 14.740 8.510 5.039) 17.750 2.543 ( 6.527 3.768 -5.158) 9.133 2.736 ( 12.179 7.031 2.262) 14.244 2.895 ( 10.845 6.262 -5.094) 13.520 3.137 ( 5.561 3.211 5.021) 8.151 3.292 ( 4.659 2.690 -2.185) 5.806 4.229 ( 5.204 3.005 4.430) 7.466 4.393 ( 12.605 7.278 -0.037) 14.555 4.648 ( 12.781 7.379 0.083) 14.759 4.904 ( 2.538 1.465 -8.221) 8.728 5.382 ( 19.495 11.256 6.739) 23.498 5.574 ( 15.199 8.775 -2.020) 17.667 7.499 ( 4.372 2.524 0.060) 5.048 7.502 ( 3.556 2.053 -0.060) 4.106 7.983 ( 0.912 0.527 7.518) 7.592 8.391 ( 2.051 1.184 -9.085) 9.389 9.458 ( -6.839 -3.949 12.589) 14.861 9.876 ( 0.303 0.175 0.079) 0.358 9.880 ( -0.017 -0.010 -0.079) 0.081 10.143 ( -8.555 -4.939 -17.043) 19.699 11.145 ( -25.799 -14.895 11.306) 31.863 11.511 ( -25.792 -14.891 -5.132) 30.221 14.144 ( 2.018 1.165 5.607) 6.072 14.430 ( -2.890 -1.668 -5.642) 6.555 ======================= Grid point 277 (37/90) ======================= q-point: ( 0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.588 ( 10.801 6.236 2.007) 12.632 2.673 ( 4.368 2.522 -1.372) 5.227 2.965 ( 7.540 4.353 1.739) 8.878 3.087 ( 6.004 3.467 -3.972) 7.990 3.275 ( 5.943 3.431 3.899) 7.892 3.394 ( 3.993 2.306 -1.663) 4.902 4.287 ( 0.900 0.519 4.232) 4.358 4.581 ( 1.673 0.966 -8.452) 8.670 4.832 ( 3.956 2.284 3.105) 5.523 4.931 ( 3.938 2.274 0.907) 4.637 5.836 ( 17.033 9.834 1.387) 19.716 5.900 ( 11.963 6.907 -0.792) 13.837 7.608 ( 5.623 3.247 0.238) 6.498 7.620 ( 6.101 3.522 -0.241) 7.049 8.132 ( 10.779 6.223 8.235) 14.924 8.587 ( 13.997 8.081 -10.560) 19.306 9.338 ( -2.753 -1.590 10.947) 11.399 9.853 ( -2.425 -1.400 0.093) 2.801 9.858 ( -2.003 -1.156 -0.092) 2.314 9.928 ( -9.429 -5.444 -16.307) 19.607 10.588 ( -21.839 -12.609 11.864) 27.869 10.932 ( -24.084 -13.905 -4.690) 28.202 14.128 ( -2.872 -1.658 4.526) 5.611 14.347 ( -4.018 -2.320 -4.139) 6.217 ======================= Grid point 278 (38/90) ======================= q-point: ( 0.44 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.739 ( 1.582 0.914 1.449) 2.332 2.781 ( 5.550 3.204 -0.048) 6.409 3.089 ( 3.347 1.932 1.526) 4.155 3.188 ( 2.823 1.630 -2.726) 4.249 3.390 ( 3.618 2.089 2.368) 4.802 3.470 ( 2.443 1.411 -1.164) 3.052 4.304 ( 1.014 0.586 1.872) 2.209 4.508 ( -5.096 -2.942 -6.976) 9.127 4.933 ( 3.948 2.279 4.250) 6.233 5.014 ( 2.329 1.345 0.767) 2.797 6.108 ( 6.254 3.611 0.684) 7.254 6.141 ( 8.841 5.104 -0.626) 10.227 7.744 ( 5.306 3.063 0.377) 6.138 7.763 ( 5.469 3.157 -0.385) 6.327 8.396 ( 9.847 5.685 9.865) 15.053 8.950 ( 14.263 8.235 -13.593) 21.355 9.373 ( 6.967 4.022 8.521) 11.719 9.750 ( -4.682 -2.703 -10.545) 11.851 9.781 ( -3.232 -1.866 0.281) 3.742 9.795 ( -2.891 -1.669 -0.274) 3.349 10.146 ( -16.148 -9.323 8.457) 20.474 10.400 ( -21.538 -12.435 -3.860) 25.167 14.046 ( -3.395 -1.960 4.652) 6.083 14.260 ( -3.069 -1.772 -3.853) 5.235 ======================= Grid point 279 (39/90) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.755 ( 0.000 0.000 2.563) 2.563 2.845 ( 0.000 0.000 -0.880) 0.880 3.127 ( 0.000 0.000 1.505) 1.505 3.220 ( 0.000 0.000 -2.438) 2.438 3.433 ( 0.000 0.000 1.915) 1.915 3.500 ( 0.000 0.000 -0.976) 0.976 4.328 ( 0.000 0.000 -0.200) 0.200 4.430 ( 0.000 0.000 -4.198) 4.198 4.982 ( 0.000 0.000 3.181) 3.181 5.039 ( 0.000 0.000 1.007) 1.007 6.181 ( 0.000 0.000 1.339) 1.339 6.245 ( 0.000 0.000 -1.254) 1.254 7.813 ( 0.000 0.000 0.408) 0.408 7.834 ( 0.000 0.000 -0.419) 0.419 8.517 ( 0.000 0.000 10.804) 10.804 9.121 ( 0.000 0.000 -13.877) 13.877 9.567 ( 0.000 0.000 4.238) 4.238 9.732 ( 0.000 0.000 -4.256) 4.256 9.737 ( 0.000 0.000 0.367) 0.367 9.755 ( 0.000 0.000 -0.358) 0.358 9.907 ( 0.000 0.000 4.262) 4.262 10.054 ( -0.000 -0.000 -2.605) 2.605 14.002 ( 0.000 0.000 4.867) 4.867 14.222 ( 0.000 0.000 -3.885) 3.885 ======================= Grid point 289 (40/90) ======================= q-point: ( 0.06 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( 6.564 11.369 29.032) 31.863 1.301 ( 15.765 27.305 6.329) 32.158 1.629 ( 12.305 21.313 -6.796) 25.532 2.112 ( 26.516 45.927 6.474) 53.426 2.126 ( 12.592 21.810 -15.194) 29.413 2.508 ( 8.569 14.841 -5.440) 17.980 2.822 ( 1.960 3.396 3.593) 5.318 2.969 ( 1.978 3.427 -2.364) 4.609 3.209 ( 9.962 17.254 -3.972) 20.316 3.236 ( 8.632 14.951 -2.036) 17.384 5.251 ( -4.614 -7.993 5.817) 10.909 5.386 ( -2.504 -4.338 0.362) 5.022 6.927 ( 7.056 12.222 1.223) 14.165 6.989 ( 6.506 11.269 -1.224) 13.070 8.591 ( 25.765 44.627 11.540) 52.807 8.949 ( -6.494 -11.248 -0.717) 13.008 9.593 ( -12.045 -20.863 1.110) 24.116 10.038 ( -1.946 -3.371 -6.669) 7.722 10.045 ( -2.677 -4.637 0.573) 5.385 10.153 ( 5.419 9.386 -17.884) 20.912 12.948 ( -9.250 -16.022 4.865) 19.129 13.214 ( -6.446 -11.165 -7.856) 15.097 13.615 ( 0.636 1.102 12.943) 13.005 14.385 ( 4.095 7.092 -24.210) 25.557 ======================= Grid point 290 (41/90) ======================= q-point: ( 0.12 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.418 ( 11.238 12.601 19.464) 25.766 1.838 ( 15.630 23.374 4.169) 28.425 2.078 ( 13.801 20.836 -5.457) 25.581 2.271 ( 1.723 1.613 -16.540) 16.707 2.905 ( 2.596 5.310 3.793) 7.023 3.040 ( 30.886 33.097 4.419) 45.485 3.057 ( 3.626 5.757 -2.307) 7.185 3.156 ( 27.579 29.331 3.847) 40.443 3.588 ( 13.990 17.014 -4.051) 22.397 3.625 ( 17.345 16.143 -4.565) 24.130 5.142 ( -1.840 -2.561 5.312) 6.177 5.313 ( -2.172 -2.795 -1.744) 3.946 7.206 ( 7.526 15.707 0.864) 17.438 7.249 ( 7.201 14.611 -0.846) 16.311 8.590 ( -14.247 -16.186 6.594) 22.549 8.946 ( -9.680 -11.918 -9.191) 17.895 9.447 ( 9.211 5.544 17.149) 20.240 9.922 ( -2.855 -7.183 -1.359) 7.848 9.960 ( -3.090 -1.003 0.813) 3.349 10.328 ( 3.405 4.204 -16.181) 17.061 12.546 ( -16.875 -18.084 6.501) 25.575 12.881 ( -15.363 -16.963 -8.025) 24.252 13.707 ( 6.262 5.406 14.290) 16.512 14.454 ( 1.212 -0.652 -16.939) 16.995 ======================= Grid point 291 (42/90) ======================= q-point: ( 0.19 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.767 ( 13.863 12.658 11.691) 22.115 2.283 ( 10.893 13.519 -0.787) 17.380 2.358 ( 5.856 9.398 -7.485) 13.366 2.503 ( 11.562 19.032 -5.070) 22.838 3.013 ( 2.583 7.182 4.332) 8.776 3.173 ( 2.973 7.373 -2.488) 8.330 3.763 ( 20.374 17.830 4.001) 27.368 3.852 ( 21.484 17.017 8.025) 28.558 4.033 ( 18.199 16.701 -6.648) 25.580 4.191 ( 27.015 20.489 -5.973) 34.428 5.145 ( 2.484 2.140 3.616) 4.881 5.258 ( -0.190 -1.885 -1.076) 2.179 7.460 ( 1.823 17.379 0.604) 17.485 7.489 ( 1.490 16.759 -0.554) 16.834 8.210 ( -11.853 -11.965 7.081) 18.270 8.588 ( -11.441 -13.020 -8.418) 19.269 9.560 ( 3.276 -5.770 12.458) 14.115 9.832 ( 0.771 -6.236 -0.792) 6.333 9.911 ( -3.380 1.056 1.685) 3.921 10.343 ( -2.341 -2.103 -14.047) 14.395 12.019 ( -22.188 -18.312 8.179) 29.909 12.371 ( -21.697 -18.606 -6.430) 29.297 13.903 ( 9.233 4.054 10.410) 14.493 14.442 ( 0.852 -4.609 -11.028) 11.982 ======================= Grid point 292 (43/90) ======================= q-point: ( 0.25 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.135 ( 14.052 11.322 6.413) 19.152 2.460 ( 6.702 3.443 -6.531) 9.971 2.680 ( 8.596 16.716 2.299) 18.936 2.853 ( 7.833 16.405 -5.396) 18.963 3.140 ( 2.482 9.580 5.099) 11.133 3.303 ( 2.066 9.623 -2.394) 10.130 4.151 ( 9.357 7.114 3.527) 12.272 4.239 ( 13.450 8.301 2.997) 16.087 4.492 ( 15.189 11.365 -0.224) 18.972 4.803 ( 16.284 10.874 -11.045) 22.481 5.220 ( 7.785 5.294 7.718) 12.173 5.407 ( 13.334 7.957 -1.686) 15.619 7.617 ( -3.523 18.148 0.437) 18.492 7.635 ( -4.430 18.565 -0.293) 19.089 7.981 ( -3.574 -5.245 6.955) 9.416 8.357 ( -2.163 -7.468 -8.260) 11.344 9.492 ( -2.751 -7.125 12.032) 14.251 9.820 ( 3.488 -4.825 -0.800) 6.007 9.873 ( -0.786 -0.352 0.656) 1.082 10.227 ( -6.346 -4.959 -15.187) 17.190 11.429 ( -24.556 -17.113 10.169) 31.611 11.787 ( -24.038 -17.427 -5.311) 30.162 14.061 ( 6.526 -1.330 6.515) 9.317 14.398 ( 0.809 -7.106 -6.753) 9.836 ======================= Grid point 293 (44/90) ======================= q-point: ( 0.31 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.464 ( 11.784 8.654 2.815) 14.889 2.602 ( 5.898 1.999 -2.695) 6.786 2.950 ( 4.926 13.493 2.023) 14.506 3.093 ( 3.203 12.457 -4.654) 13.678 3.296 ( 2.164 13.167 4.480) 14.075 3.433 ( 0.434 11.650 -1.998) 11.828 4.271 ( 1.977 1.290 4.780) 5.331 4.513 ( 8.787 4.310 -3.570) 10.418 4.769 ( 7.186 4.241 -0.132) 8.345 4.896 ( 0.185 -1.383 -2.096) 2.518 5.624 ( 19.541 11.984 3.411) 23.175 5.753 ( 14.005 8.982 -1.688) 16.723 7.733 ( -4.141 19.515 0.234) 19.951 7.740 ( -5.346 20.799 -0.100) 21.475 8.000 ( 7.792 1.344 7.079) 10.613 8.390 ( 11.262 -1.519 -8.789) 14.366 9.364 ( -3.753 -4.893 11.148) 12.740 9.819 ( 1.117 -5.421 -2.445) 6.051 9.861 ( -0.244 -1.776 0.354) 1.827 10.048 ( -7.943 -4.393 -14.405) 17.026 10.849 ( -23.260 -14.577 11.682) 29.833 11.204 ( -23.769 -15.449 -4.850) 28.761 14.097 ( 1.963 -5.631 4.628) 7.548 14.328 ( 0.046 -8.101 -4.486) 9.260 ======================= Grid point 294 (45/90) ======================= q-point: ( 0.38 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.690 ( 3.856 -0.133 0.592) 3.903 2.706 ( 7.405 4.782 0.175) 8.816 3.120 ( 0.790 10.562 1.794) 10.743 3.229 ( -0.126 10.082 -2.900) 10.491 3.455 ( -0.669 14.482 2.565) 14.723 3.545 ( -1.966 12.915 -1.410) 13.140 4.295 ( 0.650 0.398 3.246) 3.334 4.559 ( -3.466 -2.593 -8.672) 9.692 4.865 ( 5.232 0.826 4.904) 7.219 4.963 ( 4.401 0.619 0.551) 4.479 6.007 ( 12.783 7.004 0.295) 14.579 6.027 ( 8.969 5.704 -0.188) 10.631 7.869 ( -3.552 20.209 0.023) 20.519 7.873 ( -4.434 21.692 -0.110) 22.141 8.231 ( 13.570 3.507 8.219) 16.248 8.679 ( 20.261 0.648 -10.406) 22.786 9.301 ( 1.470 -2.131 9.094) 9.455 9.725 ( -2.969 -8.370 -7.588) 11.681 9.819 ( -2.087 -1.854 0.791) 2.902 9.902 ( -5.924 0.089 -6.586) 8.859 10.351 ( -18.760 -11.006 10.273) 24.054 10.658 ( -22.385 -13.118 -4.464) 26.327 14.039 ( -0.652 -6.680 4.360) 8.004 14.245 ( -0.303 -7.398 -3.794) 8.320 ======================= Grid point 295 (46/90) ======================= q-point: ( 0.44 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.722 ( 1.957 -2.285 2.668) 4.021 2.830 ( 2.606 1.805 -1.551) 3.529 3.196 ( -2.725 8.347 1.814) 8.966 3.296 ( -3.044 8.602 -2.378) 9.430 3.547 ( -4.886 13.186 1.839) 14.182 3.614 ( -5.196 12.681 -1.039) 13.744 4.317 ( 1.235 0.648 0.668) 1.546 4.454 ( -3.628 -2.045 -4.960) 6.476 4.948 ( 3.324 -0.829 3.399) 4.826 5.013 ( 2.016 -1.473 0.788) 2.618 6.166 ( 2.942 1.999 0.868) 3.661 6.209 ( 4.953 1.559 -0.894) 5.269 7.984 ( -6.234 17.774 -0.006) 18.836 7.989 ( -7.483 20.078 -0.262) 21.429 8.447 ( 7.435 -0.429 9.814) 12.320 8.987 ( 13.481 -4.607 -13.069) 19.333 9.382 ( 8.840 -3.117 6.897) 11.637 9.623 ( 1.619 -7.530 -4.857) 9.106 9.789 ( 0.475 1.604 0.836) 1.870 9.841 ( -2.704 3.514 -2.096) 4.904 10.000 ( -11.151 -4.618 5.165) 13.128 10.193 ( -17.004 -6.668 -3.616) 18.619 13.972 ( 0.521 -5.004 4.646) 6.848 14.184 ( 1.195 -5.502 -3.777) 6.780 ======================= Grid point 306 (47/90) ======================= q-point: ( 0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.708 ( 9.213 15.957 12.484) 22.257 2.259 ( 7.064 12.235 -3.719) 14.609 2.365 ( 7.793 13.499 -5.280) 16.457 2.511 ( 12.260 21.234 -5.179) 25.060 3.035 ( 4.286 7.423 4.324) 9.601 3.191 ( 4.633 8.024 -2.414) 9.575 3.666 ( 15.129 26.205 4.904) 30.653 3.732 ( 14.725 25.504 7.210) 30.319 3.968 ( 11.573 20.045 -7.139) 24.222 4.037 ( 15.560 26.950 -5.298) 31.567 5.133 ( 1.421 2.461 3.657) 4.632 5.252 ( -1.825 -3.161 -1.199) 3.842 7.556 ( 10.157 17.593 0.581) 20.323 7.584 ( 10.026 17.365 -0.502) 20.058 8.257 ( -9.101 -15.764 6.914) 19.472 8.623 ( -9.753 -16.893 -8.209) 21.164 9.482 ( -1.041 -1.802 12.085) 12.262 9.781 ( -3.525 -6.105 -1.313) 7.171 9.952 ( -0.698 -1.208 2.007) 2.444 10.351 ( -1.087 -1.883 -13.322) 13.498 12.126 ( -13.536 -23.446 7.880) 28.196 12.471 ( -13.478 -23.345 -6.411) 27.708 13.835 ( 3.825 6.626 10.882) 13.302 14.402 ( -2.380 -4.122 -11.773) 12.698 ======================= Grid point 307 (48/90) ======================= q-point: ( 0.19 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.042 ( 11.157 14.354 7.051) 19.499 2.398 ( 4.665 4.625 -7.026) 9.619 2.725 ( 8.809 19.429 2.015) 21.428 2.903 ( 8.734 19.474 -5.922) 22.149 3.202 ( 4.050 11.669 5.399) 13.480 3.371 ( 4.126 12.104 -2.530) 13.036 4.077 ( 9.884 13.294 3.338) 16.899 4.115 ( 10.579 9.936 5.028) 15.360 4.383 ( 12.701 16.401 -1.499) 20.798 4.626 ( 19.379 20.822 -8.670) 29.736 5.196 ( -0.107 0.973 3.856) 3.978 5.286 ( 9.349 8.307 -0.432) 12.513 7.837 ( 0.856 13.162 2.312) 13.391 7.895 ( 2.275 21.926 -0.598) 22.051 8.022 ( -4.585 -0.786 4.730) 6.634 8.331 ( -6.182 -11.738 -7.208) 15.099 9.431 ( 0.204 -6.021 10.448) 12.060 9.705 ( 1.847 -5.437 -1.156) 5.857 9.896 ( -2.685 -2.455 1.508) 3.938 10.262 ( -4.226 -5.939 -13.540) 15.377 11.619 ( -18.473 -21.382 9.429) 29.788 11.966 ( -18.163 -21.462 -5.290) 28.609 13.944 ( 4.401 -0.099 6.926) 8.206 14.307 ( -0.996 -8.247 -7.391) 11.119 ======================= Grid point 308 (49/90) ======================= q-point: ( 0.25 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.365 ( 10.751 11.387 3.087) 15.962 2.527 ( 5.183 3.086 -3.322) 6.887 3.030 ( 5.018 17.480 2.073) 18.304 3.186 ( 3.600 15.447 -4.975) 16.623 3.419 ( 3.470 18.425 4.510) 19.284 3.568 ( 1.839 16.337 -2.422) 16.618 4.248 ( 2.882 2.949 5.203) 6.639 4.392 ( 10.330 6.644 0.411) 12.289 4.688 ( 8.339 8.139 -0.348) 11.657 4.884 ( -0.003 -1.626 -7.815) 7.982 5.426 ( 17.011 13.861 6.054) 22.763 5.609 ( 13.671 11.697 -2.240) 18.131 7.858 ( 3.138 -1.440 5.919) 6.853 8.098 ( -4.692 23.364 -1.237) 23.863 8.112 ( -5.238 24.434 0.340) 24.992 8.212 ( 2.850 -4.605 -5.922) 8.025 9.360 ( -1.790 -5.648 10.315) 11.896 9.719 ( 4.083 -4.289 -2.096) 6.281 9.844 ( -0.511 -2.176 0.509) 2.293 10.104 ( -5.549 -7.209 -13.502) 16.280 11.075 ( -20.696 -18.199 10.863) 29.623 11.427 ( -20.565 -18.413 -4.861) 28.028 13.978 ( 3.346 -6.309 4.542) 8.463 14.212 ( 1.029 -10.654 -4.652) 11.671 ======================= Grid point 309 (50/90) ======================= q-point: ( 0.31 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.622 ( 4.138 0.964 0.151) 4.251 2.630 ( 7.794 6.814 -0.044) 10.352 3.247 ( 0.668 15.561 1.928) 15.694 3.359 ( 0.054 13.863 -2.645) 14.113 3.659 ( -0.202 21.831 2.084) 21.931 3.752 ( -1.520 19.416 -1.896) 19.567 4.289 ( 0.682 0.852 4.621) 4.749 4.558 ( 2.618 0.385 -6.540) 7.055 4.796 ( 1.467 -1.470 2.432) 3.198 4.889 ( 4.530 0.959 -0.217) 4.635 5.841 ( 15.003 9.253 1.873) 17.727 5.926 ( 10.414 7.834 -1.397) 13.106 7.995 ( 11.422 2.012 5.715) 12.929 8.238 ( -5.745 23.777 -0.907) 24.478 8.271 ( -6.814 27.955 -0.408) 28.776 8.338 ( 13.761 -0.415 -5.435) 14.801 9.275 ( -1.536 -3.847 8.727) 9.660 9.698 ( -2.121 -6.136 -7.020) 9.562 9.818 ( -0.240 -1.976 1.508) 2.497 9.963 ( -3.286 -3.983 -8.569) 10.005 10.560 ( -19.180 -14.217 10.881) 26.237 10.896 ( -20.766 -15.206 -4.744) 26.171 13.944 ( 1.889 -8.720 3.826) 9.708 14.131 ( 2.112 -10.749 -3.556) 11.517 ======================= Grid point 310 (51/90) ======================= q-point: ( 0.38 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.660 ( 2.173 -2.313 2.876) 4.283 2.798 ( 4.329 4.033 -2.606) 6.465 3.367 ( -3.503 13.686 2.083) 14.280 3.469 ( -3.341 13.407 -2.137) 13.981 3.825 ( -5.726 20.949 1.469) 21.767 3.891 ( -5.841 20.297 -1.482) 21.173 4.310 ( 0.538 1.536 2.575) 3.046 4.507 ( -4.366 -1.547 -6.081) 7.644 4.857 ( 5.462 -1.698 4.071) 7.021 4.950 ( 2.683 -2.000 -0.070) 3.347 6.109 ( 8.658 2.865 0.056) 9.120 6.118 ( 5.667 2.908 -0.185) 6.373 8.231 ( 10.383 3.340 5.442) 12.189 8.363 ( -8.033 23.549 0.238) 24.883 8.428 ( -7.621 26.968 0.187) 28.025 8.622 ( 19.024 -4.912 -6.960) 20.844 9.261 ( 3.537 -1.446 5.946) 7.068 9.558 ( -3.393 -8.247 -6.930) 11.294 9.792 ( -0.791 -1.096 2.081) 2.481 9.897 ( -2.351 -0.891 -3.823) 4.575 10.151 ( -13.627 -8.640 7.770) 17.909 10.425 ( -17.826 -9.457 -4.618) 20.701 13.888 ( 1.601 -7.705 3.959) 8.809 14.073 ( 2.842 -9.200 -3.386) 10.207 ======================= Grid point 311 (52/90) ======================= q-point: ( 0.44 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.664 ( 1.779 -3.082 3.925) 5.298 2.856 ( -0.482 0.834 -3.682) 3.806 3.405 ( -6.903 11.956 2.219) 13.983 3.508 ( -6.910 11.968 -2.175) 13.989 3.879 ( -10.553 18.278 1.517) 21.160 3.944 ( -10.736 18.595 -1.456) 21.521 4.329 ( -0.501 0.868 1.232) 1.589 4.451 ( -1.452 2.516 -3.843) 4.818 4.903 ( 2.026 -3.508 2.543) 4.783 4.956 ( 2.323 -4.024 0.579) 4.682 6.180 ( 0.498 -0.863 0.328) 1.049 6.200 ( 1.453 -2.516 -0.504) 2.949 8.356 ( 0.834 -1.444 5.132) 5.396 8.405 ( -12.682 21.967 0.744) 25.376 8.505 ( -12.772 22.122 0.794) 25.557 8.784 ( 8.117 -14.059 -8.188) 18.181 9.326 ( 1.082 -1.874 3.698) 4.285 9.464 ( 4.204 -7.282 -2.283) 8.713 9.800 ( 0.066 -0.114 1.121) 1.129 9.848 ( 1.505 -2.606 -0.824) 3.120 9.974 ( -0.864 1.496 3.780) 4.156 10.189 ( -2.928 5.071 -4.798) 7.570 13.861 ( 3.339 -5.784 4.115) 7.845 14.051 ( 4.369 -7.568 -3.422) 9.385 ======================= Grid point 324 (53/90) ======================= q-point: ( 0.19 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.328 ( 7.963 13.793 3.148) 16.235 2.496 ( 2.776 4.809 -3.495) 6.561 3.082 ( 9.292 16.093 1.972) 18.687 3.238 ( 7.828 13.558 -4.965) 16.424 3.491 ( 9.774 16.929 4.294) 20.014 3.643 ( 8.358 14.476 -2.722) 16.936 4.238 ( 2.350 4.071 5.895) 7.540 4.327 ( 5.945 10.297 1.687) 12.009 4.658 ( 6.352 11.002 -0.576) 12.717 4.869 ( 0.601 1.042 -10.271) 10.342 5.344 ( 9.325 16.152 7.369) 20.053 5.543 ( 8.919 15.448 -2.323) 17.988 7.818 ( -1.457 -2.524 5.648) 6.356 8.120 ( -3.024 -5.238 -6.534) 8.904 8.310 ( 9.519 16.487 0.515) 19.045 8.331 ( 9.874 17.103 -0.307) 19.751 9.337 ( -2.028 -3.512 9.730) 10.541 9.646 ( -0.093 -0.161 -1.594) 1.604 9.839 ( -1.412 -2.445 0.453) 2.860 10.112 ( -4.980 -8.626 -13.064) 16.429 11.169 ( -13.415 -23.235 10.539) 28.826 11.519 ( -13.290 -23.019 -4.866) 27.022 13.908 ( -1.773 -3.071 4.410) 5.658 14.138 ( -4.626 -8.012 -4.647) 10.352 ======================= Grid point 325 (54/90) ======================= q-point: ( 0.25 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.576 ( 2.501 1.829 -0.009) 3.098 2.581 ( 7.098 9.673 -0.215) 12.000 3.369 ( 4.859 16.197 1.652) 16.991 3.468 ( 3.935 13.047 -2.003) 13.774 3.836 ( 6.401 21.453 0.864) 22.405 3.926 ( 4.667 18.168 -2.824) 18.969 4.289 ( 0.985 1.869 6.325) 6.669 4.499 ( 5.268 4.210 -0.726) 6.782 4.790 ( -2.817 -3.142 -2.327) 4.819 4.837 ( 3.893 3.403 -1.974) 5.534 5.704 ( 12.186 12.627 3.419) 17.878 5.842 ( 9.038 10.482 -2.200) 14.014 7.851 ( 5.856 1.939 4.481) 7.624 8.091 ( 5.672 -2.998 -5.126) 8.212 8.575 ( 0.142 20.273 0.973) 20.297 8.625 ( 0.695 22.607 -1.026) 22.641 9.269 ( -1.992 -3.673 8.721) 9.671 9.671 ( 1.027 -0.763 -4.897) 5.061 9.810 ( -0.735 -0.564 0.303) 0.974 9.947 ( -2.628 -7.769 -9.414) 12.486 10.704 ( -15.407 -18.537 10.905) 26.456 11.051 ( -16.010 -18.925 -4.840) 25.257 13.839 ( -0.031 -6.797 3.250) 7.534 14.003 ( -0.648 -9.494 -3.206) 10.042 ======================= Grid point 326 (55/90) ======================= q-point: ( 0.31 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.609 ( 1.362 -1.386 3.032) 3.601 2.767 ( 4.874 6.021 -3.280) 8.413 3.563 ( -1.073 15.809 1.746) 15.941 3.645 ( 0.353 14.369 -1.380) 14.439 4.096 ( -0.864 18.239 -0.153) 18.260 4.137 ( -0.047 14.413 -3.000) 14.722 4.347 ( 0.647 8.355 5.467) 10.006 4.573 ( -1.468 4.126 -4.967) 6.622 4.743 ( 3.683 -3.509 4.816) 7.005 4.910 ( 0.733 1.276 -2.260) 2.697 5.976 ( 9.457 3.687 1.330) 10.237 6.041 ( 6.105 2.883 -1.214) 6.859 8.039 ( 11.391 3.202 3.990) 12.487 8.251 ( 14.527 -2.358 -4.471) 15.382 8.738 ( -4.746 20.190 1.701) 20.810 8.826 ( -3.772 23.349 -1.837) 23.723 9.211 ( 0.091 -2.544 6.293) 6.788 9.574 ( -6.412 -6.154 -9.279) 12.849 9.800 ( -0.942 0.079 2.312) 2.498 9.899 ( 0.555 -1.932 -3.416) 3.963 10.291 ( -13.616 -11.685 9.258) 20.190 10.604 ( -15.651 -13.432 -4.775) 21.170 13.781 ( 1.429 -6.854 2.965) 7.603 13.925 ( 2.396 -9.245 -2.717) 9.930 ======================= Grid point 327 (56/90) ======================= q-point: ( 0.38 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.608 ( 1.252 -2.636 4.910) 5.712 2.866 ( 1.354 2.719 -5.401) 6.197 3.655 ( -5.844 14.607 2.171) 15.881 3.750 ( -5.019 14.117 -2.013) 15.117 4.176 ( -4.168 9.949 0.461) 10.797 4.215 ( -2.415 6.196 -3.239) 7.396 4.438 ( -4.788 13.793 5.585) 15.632 4.598 ( -6.320 14.469 -2.838) 16.042 4.811 ( 5.870 -1.779 1.885) 6.417 4.890 ( -1.713 -2.931 -1.107) 3.571 6.108 ( 5.642 -3.302 0.218) 6.541 6.123 ( 3.837 -3.027 -0.346) 4.899 8.240 ( 7.604 -0.056 4.408) 8.789 8.470 ( 12.627 -6.390 -4.689) 14.908 8.804 ( -7.928 15.382 2.445) 17.477 8.942 ( -8.091 18.870 -3.162) 20.774 9.261 ( 6.461 1.103 2.735) 7.103 9.410 ( -5.653 -5.123 -3.680) 8.470 9.764 ( 0.597 -2.563 2.395) 3.558 9.865 ( -3.910 -0.768 -2.525) 4.718 10.033 ( -7.041 -1.881 6.636) 9.857 10.306 ( -7.534 -2.413 -4.911) 9.311 13.752 ( 2.315 -5.414 2.970) 6.595 13.894 ( 3.967 -8.276 -2.625) 9.545 ======================= Grid point 341 (57/90) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.589 ( -0.156 -0.271 3.089) 3.104 2.754 ( 4.186 7.250 -3.496) 9.072 3.671 ( 7.705 13.346 0.841) 15.433 3.711 ( 6.450 11.171 -0.074) 12.900 4.193 ( 6.401 11.087 -3.396) 13.245 4.195 ( 3.230 5.595 -2.024) 6.770 4.398 ( 6.473 11.211 5.484) 14.059 4.608 ( 5.205 9.016 1.723) 10.552 4.695 ( -2.411 -4.176 1.394) 5.019 4.926 ( 2.439 4.225 -3.975) 6.293 5.901 ( 3.781 6.549 2.105) 7.850 5.995 ( 2.441 4.228 -1.651) 5.153 7.950 ( 4.522 7.832 2.901) 9.498 8.104 ( 2.660 4.607 -3.246) 6.232 8.886 ( 6.194 10.728 1.639) 12.495 8.978 ( 7.123 12.337 -2.150) 14.407 9.200 ( -1.794 -3.108 7.048) 7.909 9.614 ( -3.844 -6.658 -11.141) 13.536 9.825 ( 0.536 0.929 0.767) 1.318 9.860 ( 0.167 0.289 -0.506) 0.606 10.358 ( -8.512 -14.743 9.371) 19.433 10.678 ( -10.253 -17.759 -4.757) 21.051 13.729 ( -2.212 -3.831 2.425) 5.044 13.849 ( -3.236 -5.605 -2.310) 6.872 ======================= Grid point 342 (58/90) ======================= q-point: ( 0.31 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.574 ( -0.040 -1.876 5.443) 5.758 2.867 ( 2.255 3.863 -6.293) 7.721 3.868 ( -0.827 14.044 1.041) 14.107 3.917 ( 2.633 12.057 -1.008) 12.382 4.240 ( -0.088 2.000 0.312) 2.026 4.271 ( -0.405 0.728 -2.688) 2.814 4.571 ( -1.640 3.176 5.346) 6.431 4.668 ( 6.560 -1.738 1.621) 6.977 4.869 ( 2.142 22.577 -0.193) 22.679 5.012 ( -2.057 12.208 -3.650) 12.907 5.968 ( 3.682 -4.792 1.021) 6.129 6.013 ( 1.630 -6.010 -0.771) 6.275 8.137 ( 7.148 6.441 2.263) 9.885 8.254 ( 8.583 2.800 -2.381) 9.336 8.999 ( -3.234 5.732 2.249) 6.955 9.108 ( 1.144 1.395 -1.287) 2.216 9.198 ( 1.522 3.978 2.465) 4.921 9.464 ( -4.291 -4.703 -9.187) 11.177 9.789 ( -5.535 -1.436 5.103) 7.664 9.870 ( 1.535 -2.652 1.281) 3.321 10.173 ( -5.732 1.797 3.449) 6.926 10.380 ( -6.995 -8.297 -4.057) 11.585 13.683 ( 0.493 -2.913 1.852) 3.487 13.775 ( 0.820 -5.594 -1.748) 5.918 ======================= Grid point 343 (59/90) ======================= q-point: ( 0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.562 ( 1.005 -1.741 6.348) 6.659 2.906 ( -0.760 1.316 -7.472) 7.625 3.931 ( -7.017 12.153 1.240) 14.088 4.003 ( -5.687 9.850 -2.636) 11.675 4.245 ( -0.387 0.671 -0.445) 0.893 4.275 ( -1.528 2.647 0.503) 3.097 4.545 ( 2.356 -4.081 6.781) 8.257 4.733 ( 3.626 -6.281 -1.479) 7.402 5.020 ( -12.929 22.394 -0.714) 25.868 5.066 ( -11.215 19.425 -2.093) 22.527 5.968 ( 5.965 -10.332 0.427) 11.938 5.984 ( 6.025 -10.436 -0.191) 12.052 8.250 ( -0.550 0.953 2.323) 2.571 8.366 ( 2.035 -3.525 -2.239) 4.646 8.974 ( -2.159 3.739 2.362) 4.921 9.116 ( 0.616 -1.067 -3.331) 3.551 9.239 ( -0.027 0.046 1.866) 1.866 9.410 ( -0.063 0.109 -6.393) 6.394 9.709 ( -0.346 0.600 6.833) 6.868 9.865 ( 0.905 -1.568 0.055) 1.812 10.124 ( -5.391 9.337 2.179) 10.999 10.295 ( -0.167 0.289 -3.751) 3.766 13.675 ( 1.351 -2.340 1.628) 3.154 13.755 ( 2.975 -5.153 -1.535) 6.145 ======================= Grid point 359 (60/90) ======================= q-point: ( 0.31 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.544 ( -0.506 -0.877 6.871) 6.946 2.919 ( 0.769 1.332 -8.236) 8.379 4.081 ( 2.922 5.061 -2.482) 6.350 4.093 ( 2.882 4.992 -2.219) 6.177 4.283 ( 1.742 3.017 2.095) 4.065 4.299 ( 2.017 3.494 3.285) 5.203 4.471 ( -4.390 -7.604 5.527) 10.375 4.641 ( -1.215 -2.105 -2.632) 3.583 5.320 ( 11.124 19.267 -1.017) 22.270 5.349 ( 9.508 16.468 -2.039) 19.125 5.794 ( -6.389 -11.066 0.914) 12.810 5.810 ( -7.283 -12.615 0.238) 14.569 8.264 ( 2.662 4.610 1.315) 5.484 8.331 ( 1.889 3.273 -1.346) 4.012 9.030 ( -0.894 -1.549 1.556) 2.371 9.050 ( -1.244 -2.155 1.397) 2.854 9.271 ( 1.341 2.322 -2.267) 3.512 9.368 ( -2.617 -4.533 -6.561) 8.393 9.767 ( -0.102 -0.177 6.261) 6.264 9.818 ( -0.984 -1.704 3.131) 3.698 10.262 ( 1.748 3.028 -1.418) 3.773 10.281 ( -0.841 -1.457 -2.107) 2.696 13.653 ( -0.297 -0.514 0.965) 1.133 13.701 ( -1.027 -1.779 -0.943) 2.260 ======================= Grid point 542 (61/90) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( 0.000 -0.000 -17.225) 17.225 0.806 ( 0.000 -0.000 -17.225) 17.225 0.806 ( 0.000 0.000 17.225) 17.225 0.806 ( -0.000 -0.000 17.225) 17.225 1.847 ( 0.000 0.000 -40.885) 40.885 1.847 ( -0.000 -0.000 40.885) 40.885 2.836 ( -0.000 0.000 -4.056) 4.056 2.836 ( -0.000 0.000 -4.056) 4.056 2.836 ( -0.000 0.000 4.056) 4.056 2.836 ( -0.000 0.000 4.056) 4.056 6.131 ( 0.000 0.000 -15.502) 15.502 6.131 ( 0.000 -0.000 15.502) 15.502 6.710 ( 0.000 0.000 -2.316) 2.316 6.710 ( 0.000 -0.000 -2.316) 2.316 6.710 ( 0.000 0.000 2.316) 2.316 6.710 ( -0.000 0.000 2.316) 2.316 10.179 ( 0.000 0.000 -0.958) 0.958 10.179 ( -0.000 0.000 -0.958) 0.958 10.179 ( 0.000 0.000 0.958) 0.958 10.179 ( -0.000 0.000 0.958) 0.958 13.335 ( -0.000 -0.000 -3.241) 3.241 13.335 ( 0.000 -0.000 3.241) 3.241 13.669 ( 0.000 0.000 -1.901) 1.901 13.669 ( 0.000 0.000 1.901) 1.901 ======================= Grid point 544 (62/90) ======================= q-point: ( 0.06 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( 19.702 11.375 -12.682) 26.046 1.076 ( 19.702 11.375 12.682) 26.046 1.370 ( 33.216 19.177 -12.997) 40.497 1.370 ( 33.216 19.177 12.997) 40.497 1.905 ( 8.518 4.918 -34.164) 35.551 1.905 ( 8.518 4.918 34.164) 35.551 2.857 ( 1.792 1.035 -4.094) 4.587 2.857 ( 1.792 1.035 4.094) 4.587 2.968 ( 10.768 6.217 -2.996) 12.790 2.968 ( 10.768 6.217 2.996) 12.790 5.550 ( -16.953 -9.788 -2.295) 19.710 5.550 ( -16.953 -9.788 2.295) 19.710 6.794 ( 6.981 4.031 -2.120) 8.335 6.794 ( 6.981 4.031 2.120) 8.335 8.076 ( 64.467 37.220 -28.484) 79.704 8.076 ( 64.467 37.220 28.484) 79.704 9.930 ( -17.200 -9.930 -0.595) 19.870 9.930 ( -17.200 -9.930 0.595) 19.870 10.134 ( -3.714 -2.144 -0.922) 4.386 10.134 ( -3.714 -2.144 0.922) 4.386 13.251 ( -7.804 -4.505 -4.554) 10.096 13.251 ( -7.804 -4.505 4.554) 10.096 13.796 ( 8.633 4.984 -11.792) 15.441 13.796 ( 8.633 4.984 11.792) 15.441 ======================= Grid point 546 (63/90) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 209 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.581 ( 22.309 12.880 -8.312) 27.068 1.581 ( 22.309 12.880 8.312) 27.068 1.769 ( 6.650 3.839 -26.546) 27.634 1.769 ( 6.650 3.839 26.546) 27.634 2.558 ( 40.760 23.533 -8.181) 47.772 2.558 ( 40.760 23.533 8.181) 47.772 2.917 ( 3.274 1.890 -4.197) 5.649 2.917 ( 3.274 1.890 4.197) 5.649 3.298 ( 16.988 9.808 -1.863) 19.704 3.298 ( 16.988 9.808 1.863) 19.704 5.317 ( -5.711 -3.297 -4.168) 7.802 5.317 ( -5.711 -3.297 4.168) 7.802 7.008 ( 10.717 6.187 -1.687) 12.489 7.008 ( 10.717 6.187 1.687) 12.489 8.916 ( 1.208 0.697 -2.426) 2.798 8.916 ( 1.208 0.697 2.426) 2.798 9.736 ( 8.501 4.908 -20.751) 22.955 9.736 ( 8.501 4.908 20.751) 22.955 10.023 ( -5.400 -3.118 -0.777) 6.284 10.023 ( -5.400 -3.118 0.777) 6.284 12.971 ( -16.202 -9.354 -7.670) 20.220 12.971 ( -16.202 -9.354 7.670) 20.220 13.981 ( 7.012 4.048 -20.609) 22.142 13.981 ( 7.012 4.048 20.609) 22.142 ======================= Grid point 548 (64/90) ======================= q-point: ( 0.19 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.932 ( 8.369 4.832 -20.294) 22.477 1.932 ( 8.369 4.832 20.294) 22.477 2.072 ( 19.683 11.364 -6.157) 23.547 2.072 ( 19.683 11.364 6.157) 23.547 3.005 ( 4.295 2.480 -4.325) 6.581 3.005 ( 4.295 2.480 4.325) 6.581 3.482 ( 36.133 20.861 -5.007) 42.022 3.482 ( 36.133 20.861 5.007) 42.022 3.728 ( 20.402 11.779 -4.602) 24.004 3.728 ( 20.402 11.779 4.602) 24.004 5.232 ( -1.834 -1.059 -4.379) 4.864 5.232 ( -1.834 -1.059 4.379) 4.864 7.247 ( 9.054 5.228 -1.208) 10.525 7.247 ( 9.054 5.228 1.208) 10.525 8.620 ( -16.821 -9.712 -10.338) 22.003 8.620 ( -16.821 -9.712 10.338) 22.003 9.912 ( -3.545 -2.047 -0.529) 4.127 9.912 ( -3.545 -2.047 0.529) 4.127 9.969 ( 4.914 2.837 -20.891) 21.648 9.969 ( 4.914 2.837 20.891) 21.648 12.517 ( -22.518 -13.001 -9.492) 27.680 12.517 ( -22.518 -13.001 9.492) 27.680 14.131 ( 6.008 3.469 -18.753) 19.995 14.131 ( 6.008 3.469 18.753) 19.995 ======================= Grid point 550 (65/90) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 209 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.159 ( 10.894 6.290 -12.965) 18.064 2.159 ( 10.894 6.290 12.965) 18.064 2.484 ( 15.829 9.139 -5.012) 18.953 2.484 ( 15.829 9.139 5.012) 18.953 3.112 ( 4.896 2.827 -4.357) 7.137 3.112 ( 4.896 2.827 4.357) 7.137 4.057 ( 16.096 9.293 -5.188) 19.297 4.057 ( 16.096 9.293 5.188) 19.297 4.322 ( 25.945 14.979 -9.490) 31.426 4.322 ( 25.945 14.979 9.490) 31.426 5.253 ( 4.793 2.767 -3.328) 6.458 5.253 ( 4.793 2.767 3.328) 6.458 7.407 ( 4.892 2.824 -0.661) 5.687 7.407 ( 4.892 2.824 0.661) 5.687 8.290 ( -10.440 -6.027 -10.747) 16.150 8.290 ( -10.440 -6.027 10.747) 16.150 9.871 ( -0.203 -0.117 -0.301) 0.381 9.871 ( -0.203 -0.117 0.301) 0.381 9.947 ( -5.477 -3.162 -18.980) 20.006 9.947 ( -5.477 -3.162 18.980) 20.006 11.955 ( -25.452 -14.694 -9.753) 30.965 11.955 ( -25.452 -14.694 9.753) 30.965 14.248 ( 3.650 2.107 -12.599) 13.285 14.248 ( 3.650 2.107 12.599) 13.285 ======================= Grid point 552 (66/90) ======================= q-point: ( 0.31 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.415 ( 10.762 6.213 -7.019) 14.272 2.415 ( 10.762 6.213 7.019) 14.272 2.801 ( 11.473 6.624 -4.117) 13.873 2.801 ( 11.473 6.624 4.117) 13.873 3.229 ( 5.148 2.972 -4.010) 7.171 3.229 ( 5.148 2.972 4.010) 7.171 4.333 ( 7.564 4.367 -5.219) 10.175 4.333 ( 7.564 4.367 5.219) 10.175 4.734 ( 10.287 5.939 -7.787) 14.203 4.734 ( 10.287 5.939 7.787) 14.203 5.505 ( 15.908 9.184 -4.995) 19.036 5.505 ( 15.908 9.184 4.995) 19.036 7.501 ( 3.963 2.288 -0.084) 4.577 7.501 ( 3.963 2.288 0.084) 4.577 8.178 ( 1.363 0.787 -11.190) 11.300 8.178 ( 1.363 0.787 11.190) 11.301 9.776 ( -8.186 -4.726 -18.300) 20.597 9.776 ( -8.186 -4.726 18.300) 20.597 9.878 ( 0.143 0.082 -0.112) 0.199 9.878 ( 0.143 0.082 0.112) 0.199 11.362 ( -25.319 -14.618 -9.583) 30.766 11.362 ( -25.319 -14.618 9.583) 30.766 14.287 ( -0.337 -0.194 -7.961) 7.971 14.287 ( -0.337 -0.194 7.961) 7.971 ======================= Grid point 554 (67/90) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 209 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.635 ( 7.823 4.516 -2.357) 9.335 2.635 ( 7.823 4.516 2.357) 9.335 3.015 ( 7.027 4.057 -3.183) 8.716 3.015 ( 7.027 4.057 3.183) 8.716 3.346 ( 4.713 2.721 -3.078) 6.252 3.346 ( 4.713 2.721 3.078) 6.252 4.410 ( -0.129 -0.074 -7.878) 7.879 4.410 ( -0.129 -0.074 7.878) 7.879 4.904 ( 5.616 3.242 -3.229) 7.244 4.904 ( 5.616 3.242 3.229) 7.244 5.872 ( 14.093 8.137 -1.886) 16.383 5.872 ( 14.093 8.137 1.886) 16.383 7.614 ( 5.861 3.384 -0.339) 6.776 7.614 ( 5.861 3.384 0.339) 6.776 8.347 ( 12.191 7.039 -12.421) 18.774 8.347 ( 12.191 7.039 12.421) 18.774 9.606 ( -5.792 -3.344 -15.351) 16.745 9.606 ( -5.792 -3.344 15.351) 16.745 9.856 ( -2.213 -1.277 -0.131) 2.558 9.856 ( -2.213 -1.277 0.131) 2.558 10.797 ( -23.261 -13.430 -8.779) 28.258 10.797 ( -23.261 -13.430 8.779) 28.258 14.240 ( -3.323 -1.918 -6.105) 7.210 14.240 ( -3.323 -1.918 6.105) 7.210 ======================= Grid point 556 (68/90) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.769 ( 3.722 2.149 -1.216) 4.466 2.769 ( 3.722 2.149 1.216) 4.466 3.132 ( 3.213 1.855 -2.636) 4.552 3.132 ( 3.213 1.855 2.636) 4.552 3.437 ( 2.903 1.676 -2.127) 3.970 3.437 ( 2.903 1.676 2.127) 3.970 4.377 ( -1.831 -1.057 -5.462) 5.857 4.377 ( -1.831 -1.057 5.462) 5.857 5.003 ( 2.879 1.662 -2.185) 3.979 5.003 ( 2.879 1.662 2.185) 3.979 6.125 ( 7.531 4.348 -0.914) 8.744 6.125 ( 7.531 4.348 0.914) 8.744 7.753 ( 5.386 3.110 -0.539) 6.242 7.753 ( 5.386 3.110 0.539) 6.242 8.656 ( 11.903 6.872 -15.064) 20.392 8.656 ( 11.903 6.872 15.064) 20.392 9.550 ( 1.967 1.136 -9.385) 9.657 9.550 ( 1.967 1.136 9.385) 9.657 9.788 ( -3.060 -1.767 -0.392) 3.555 9.788 ( -3.060 -1.767 0.392) 3.555 10.295 ( -19.656 -11.348 -6.464) 23.599 10.295 ( -19.656 -11.348 6.464) 23.599 14.158 ( -3.141 -1.813 -5.954) 6.971 14.158 ( -3.141 -1.813 5.954) 6.971 ======================= Grid point 558 (69/90) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.811 ( 0.000 0.000 -2.577) 2.577 2.811 ( 0.000 0.000 2.577) 2.577 3.168 ( 0.000 0.000 -2.527) 2.527 3.168 ( 0.000 0.000 2.527) 2.527 3.471 ( 0.000 0.000 -1.783) 1.783 3.471 ( 0.000 0.000 1.783) 1.783 4.352 ( 0.000 0.000 -2.861) 2.861 4.352 ( 0.000 0.000 2.861) 2.861 5.036 ( 0.000 0.000 -1.596) 1.596 5.036 ( 0.000 0.000 1.596) 1.596 6.214 ( 0.000 0.000 -1.767) 1.767 6.214 ( 0.000 0.000 1.767) 1.767 7.823 ( 0.000 0.000 -0.585) 0.585 7.823 ( 0.000 0.000 0.585) 0.585 8.802 ( 0.000 0.000 -16.602) 16.602 8.802 ( 0.000 0.000 16.602) 16.602 9.649 ( 0.000 0.000 -4.101) 4.101 9.649 ( 0.000 0.000 4.101) 4.101 9.746 ( 0.000 0.000 -0.513) 0.513 9.746 ( 0.000 0.000 0.513) 0.513 9.988 ( -0.000 -0.000 -3.802) 3.802 9.988 ( 0.000 0.000 3.802) 3.802 14.118 ( 0.000 0.000 -6.109) 6.109 14.118 ( 0.000 0.000 6.109) 6.109 ======================= Grid point 578 (70/90) ======================= q-point: ( 0.06 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.462 ( 13.785 23.877 -8.994) 29.000 1.462 ( 13.785 23.877 8.994) 29.000 1.719 ( 5.191 8.990 -25.889) 27.893 1.719 ( 5.191 8.990 25.889) 27.893 2.303 ( 21.328 36.941 -12.084) 44.335 2.303 ( 21.328 36.941 12.084) 44.335 2.903 ( 1.990 3.447 -4.038) 5.670 2.903 ( 1.990 3.447 4.038) 5.670 3.192 ( 8.873 15.369 -1.685) 17.826 3.192 ( 8.873 15.369 1.685) 17.826 5.356 ( -4.318 -7.479 -3.719) 9.403 5.356 ( -4.318 -7.479 3.719) 9.403 6.958 ( 6.784 11.751 -1.728) 13.678 6.958 ( 6.784 11.751 1.728) 13.678 8.847 ( 12.191 21.116 -10.764) 26.653 8.847 ( 12.191 21.116 10.764) 26.653 9.703 ( -2.287 -3.962 -12.673) 13.474 9.703 ( -2.287 -3.962 12.673) 13.474 10.061 ( -2.605 -4.513 -1.048) 5.315 10.061 ( -2.605 -4.513 1.048) 5.315 13.068 ( -7.962 -13.791 -6.814) 17.321 13.068 ( -7.962 -13.791 6.814) 17.321 13.933 ( 4.101 7.103 -19.404) 21.066 13.933 ( 4.101 7.103 19.404) 21.066 ======================= Grid point 580 (71/90) ======================= q-point: ( 0.12 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.857 ( 6.090 6.324 -21.196) 22.942 1.857 ( 6.090 6.324 21.196) 22.942 1.957 ( 14.154 21.634 -5.100) 26.352 1.957 ( 14.154 21.634 5.100) 26.352 2.989 ( 2.932 5.414 -4.126) 7.412 2.989 ( 2.932 5.414 4.126) 7.412 3.148 ( 30.667 33.102 -4.757) 45.375 3.148 ( 30.667 33.102 4.757) 45.375 3.553 ( 14.445 14.940 -1.855) 20.864 3.553 ( 14.445 14.940 1.855) 20.864 5.249 ( -2.312 -3.053 -4.663) 6.034 5.249 ( -2.312 -3.053 4.663) 6.034 7.228 ( 7.365 15.169 -1.205) 16.906 7.228 ( 7.365 15.169 1.205) 16.906 8.758 ( -12.472 -14.426 -9.465) 21.289 8.758 ( -12.472 -14.426 9.465) 21.289 9.808 ( 4.418 -2.394 -14.706) 15.541 9.808 ( 4.418 -2.394 14.706) 15.541 10.018 ( 0.084 4.282 -8.198) 9.249 10.018 ( 0.084 4.282 8.198) 9.249 12.705 ( -15.671 -16.841 -8.935) 24.678 12.705 ( -15.671 -16.841 8.935) 24.678 14.062 ( 4.800 3.488 -20.274) 21.125 14.062 ( 4.800 3.488 20.274) 21.125 ======================= Grid point 582 (72/90) ======================= q-point: ( 0.19 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.052 ( 8.815 7.252 -15.396) 19.166 2.052 ( 8.815 7.252 15.396) 19.166 2.395 ( 11.858 19.403 -5.177) 23.321 2.395 ( 11.858 19.403 5.177) 23.321 3.104 ( 2.870 7.447 -4.305) 9.068 3.104 ( 2.870 7.447 4.305) 9.068 3.881 ( 17.924 16.308 -7.324) 25.315 3.881 ( 17.924 16.308 7.324) 25.315 4.035 ( 25.439 19.722 -9.040) 33.433 4.035 ( 25.439 19.722 9.040) 33.433 5.217 ( 1.143 -0.020 -3.076) 3.281 5.217 ( 1.143 -0.020 3.076) 3.281 7.475 ( 1.655 17.105 -0.817) 17.205 7.475 ( 1.655 17.105 0.817) 17.205 8.392 ( -11.601 -12.333 -10.348) 19.844 8.392 ( -11.601 -12.333 10.348) 19.844 9.783 ( 2.384 -7.836 -5.993) 10.149 9.783 ( 2.384 -7.836 5.993) 10.149 10.036 ( -3.623 0.790 -13.224) 13.734 10.036 ( -3.623 0.790 13.224) 13.734 12.205 ( -21.273 -17.695 -9.588) 29.284 12.205 ( -21.273 -17.695 9.588) 29.284 14.169 ( 5.253 -0.176 -14.942) 15.840 14.169 ( 5.253 -0.176 14.942) 15.840 ======================= Grid point 584 (73/90) ======================= q-point: ( 0.25 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.296 ( 10.303 7.321 -9.010) 15.522 2.296 ( 10.303 7.321 9.010) 15.522 2.750 ( 8.310 16.328 -4.558) 18.880 2.750 ( 8.310 16.328 4.558) 18.880 3.236 ( 2.344 9.740 -4.260) 10.887 3.236 ( 2.344 9.740 4.260) 10.887 4.230 ( 10.597 7.670 -3.632) 13.576 4.230 ( 10.597 7.670 3.632) 13.576 4.588 ( 15.623 10.714 -9.423) 21.158 4.588 ( 15.623 10.714 9.423) 21.158 5.345 ( 11.327 7.004 -4.646) 14.104 5.345 ( 11.327 7.004 4.646) 14.104 7.627 ( -4.027 18.503 -0.485) 18.942 7.627 ( -4.027 18.503 0.485) 18.942 8.161 ( -2.946 -6.438 -10.347) 12.537 8.161 ( -2.946 -6.438 10.347) 12.537 9.750 ( 1.607 -8.141 -9.365) 12.512 9.750 ( 1.607 -8.141 9.365) 12.512 9.937 ( -5.323 -0.955 -9.041) 10.535 9.937 ( -5.323 -0.955 9.041) 10.535 11.636 ( -23.721 -16.832 -9.544) 30.612 11.636 ( -23.721 -16.832 9.544) 30.612 14.228 ( 3.769 -4.190 -9.390) 10.951 14.228 ( 3.769 -4.190 9.390) 10.951 ======================= Grid point 586 (74/90) ======================= q-point: ( 0.31 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.533 ( 9.042 5.370 -3.831) 11.193 2.533 ( 9.042 5.370 3.831) 11.193 3.008 ( 4.325 13.250 -3.718) 14.426 3.008 ( 4.325 13.250 3.718) 14.426 3.377 ( 1.133 12.063 -3.536) 12.621 3.377 ( 1.133 12.063 3.536) 12.621 4.395 ( 2.845 1.774 -7.027) 7.786 4.395 ( 2.845 1.774 7.027) 7.786 4.823 ( 6.929 2.986 -4.384) 8.726 4.823 ( 6.929 2.986 4.384) 8.726 5.699 ( 15.888 9.887 -3.584) 19.053 5.699 ( 15.888 9.887 3.584) 19.053 7.738 ( -4.878 20.296 -0.180) 20.875 7.738 ( -4.878 20.296 0.180) 20.875 8.185 ( 9.465 -0.154 -10.724) 14.304 8.185 ( 9.465 -0.154 10.724) 14.304 9.638 ( -4.106 -7.663 -14.772) 17.140 9.638 ( -4.106 -7.663 14.772) 17.140 9.880 ( -1.432 -0.666 -2.208) 2.715 9.880 ( -1.432 -0.666 2.208) 2.715 11.063 ( -23.398 -15.070 -9.213) 29.316 11.063 ( -23.398 -15.070 9.213) 29.316 14.213 ( 1.129 -6.814 -6.440) 9.443 14.213 ( 1.129 -6.814 6.440) 9.443 ======================= Grid point 588 (75/90) ======================= q-point: ( 0.38 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.703 ( 5.872 2.256 -0.502) 6.311 2.703 ( 5.872 2.256 0.502) 6.311 3.168 ( 0.433 10.673 -2.935) 11.077 3.168 ( 0.433 10.673 2.935) 11.077 3.506 ( -1.359 13.383 -2.405) 13.665 3.506 ( -1.359 13.383 2.405) 13.665 4.397 ( -1.606 -0.947 -6.953) 7.199 4.397 ( -1.606 -0.947 6.953) 7.199 4.944 ( 5.002 0.625 -2.671) 5.705 4.944 ( 5.002 0.625 2.671) 5.705 6.018 ( 10.754 6.243 -0.671) 12.453 6.018 ( 10.754 6.243 0.671) 12.453 7.871 ( -4.037 20.902 -0.100) 21.289 7.871 ( -4.037 20.902 0.100) 21.289 8.444 ( 16.622 2.326 -12.243) 20.774 8.444 ( 16.622 2.326 12.243) 20.774 9.514 ( -1.281 -5.460 -11.658) 12.937 9.514 ( -1.281 -5.460 11.658) 12.937 9.838 ( -2.730 -0.331 -1.354) 3.065 9.838 ( -2.730 -0.331 1.354) 3.065 10.534 ( -21.177 -12.632 -7.863) 25.882 10.534 ( -21.177 -12.632 7.863) 25.882 14.145 ( -0.355 -7.003 -5.728) 9.054 14.145 ( -0.355 -7.003 5.728) 9.054 ======================= Grid point 590 (76/90) ======================= q-point: ( 0.44 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.783 ( 2.474 -0.470 -3.053) 3.957 2.783 ( 2.474 -0.470 3.053) 3.957 3.243 ( -2.945 8.695 -2.684) 9.565 3.243 ( -2.945 8.695 2.684) 9.565 3.585 ( -5.000 12.818 -1.787) 13.874 3.585 ( -5.000 12.818 1.787) 13.874 4.360 ( -1.172 -0.428 -3.746) 3.948 4.360 ( -1.172 -0.428 3.746) 3.948 5.006 ( 2.580 -1.385 -1.788) 3.432 5.006 ( 2.580 -1.385 1.788) 3.432 6.187 ( 3.983 1.732 -1.195) 4.505 6.187 ( 3.983 1.732 1.195) 4.505 7.985 ( -6.803 18.764 -0.098) 19.959 7.985 ( -6.803 18.764 0.098) 19.959 8.702 ( 10.037 -2.148 -14.631) 17.872 8.702 ( 10.037 -2.148 14.631) 17.872 9.511 ( 5.937 -4.825 -6.105) 9.788 9.511 ( 5.937 -4.825 6.105) 9.788 9.809 ( -0.781 2.993 -1.203) 3.319 9.809 ( -0.781 2.993 1.203) 3.319 10.103 ( -14.879 -6.723 -5.084) 17.101 10.103 ( -14.879 -6.723 5.084) 17.101 14.084 ( 0.929 -5.267 -5.889) 7.955 14.084 ( 0.929 -5.267 5.889) 7.955 ======================= Grid point 612 (77/90) ======================= q-point: ( 0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 209 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.010 ( 5.304 9.187 -16.177) 19.345 2.010 ( 5.304 9.187 16.177) 19.345 2.402 ( 12.387 21.454 -5.037) 25.280 2.402 ( 12.387 21.454 5.037) 25.280 3.124 ( 4.566 7.909 -4.181) 10.044 3.124 ( 4.566 7.909 4.181) 10.044 3.801 ( 15.220 26.362 -7.867) 31.440 3.801 ( 15.220 26.362 7.867) 31.440 3.899 ( 13.334 23.095 -7.829) 27.793 3.899 ( 13.334 23.095 7.829) 27.793 5.208 ( -0.373 -0.646 -3.253) 3.337 5.208 ( -0.373 -0.646 3.253) 3.337 7.570 ( 10.120 17.529 -0.760) 20.255 7.570 ( 10.120 17.529 0.760) 20.255 8.434 ( -9.330 -16.160 -10.007) 21.174 8.434 ( -9.330 -16.160 10.007) 21.174 9.707 ( -3.055 -5.291 -7.560) 9.720 9.707 ( -3.055 -5.291 7.560) 9.720 10.071 ( -0.415 -0.719 -11.467) 11.497 10.071 ( -0.415 -0.719 11.467) 11.497 12.307 ( -13.008 -22.531 -9.383) 27.657 12.307 ( -13.008 -22.531 9.383) 27.657 14.113 ( 0.874 1.515 -15.724) 15.821 14.113 ( 0.874 1.515 15.724) 15.821 ======================= Grid point 614 (78/90) ======================= q-point: ( 0.19 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.220 ( 7.745 9.236 -9.910) 15.605 2.220 ( 7.745 9.236 9.910) 15.605 2.793 ( 8.850 19.269 -4.712) 21.721 2.793 ( 8.850 19.269 4.712) 21.721 3.301 ( 4.136 12.029 -4.364) 13.448 3.301 ( 4.136 12.029 4.364) 13.448 4.148 ( 9.092 11.281 -2.632) 14.726 4.148 ( 9.092 11.281 2.632) 14.726 4.442 ( 16.133 18.068 -8.075) 25.533 4.442 ( 16.133 18.068 8.075) 25.533 5.261 ( 5.565 5.491 -2.302) 8.150 5.261 ( 5.565 5.491 2.302) 8.150 7.876 ( 2.113 20.069 -1.432) 20.231 7.876 ( 2.113 20.069 1.432) 20.231 8.163 ( -5.973 -8.727 -8.686) 13.685 8.163 ( -5.973 -8.727 8.686) 13.685 9.635 ( 1.416 -6.192 -7.284) 9.664 9.635 ( 1.416 -6.192 7.284) 9.664 9.996 ( -4.228 -4.273 -10.107) 11.760 9.996 ( -4.228 -4.273 10.107) 11.760 11.817 ( -17.903 -20.855 -9.354) 29.034 11.817 ( -17.903 -20.855 9.354) 29.034 14.123 ( 1.792 -4.124 -10.130) 11.083 14.123 ( 1.792 -4.124 10.130) 11.083 ======================= Grid point 616 (79/90) ======================= q-point: ( 0.25 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 386 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.445 ( 8.055 7.241 -4.495) 11.727 2.445 ( 8.055 7.241 4.495) 11.727 3.093 ( 4.702 16.966 -4.083) 18.073 3.093 ( 4.702 16.966 4.083) 18.073 3.504 ( 2.435 16.659 -3.837) 17.268 3.504 ( 2.435 16.659 3.837) 17.268 4.355 ( 4.912 4.737 -4.429) 8.135 4.355 ( 4.912 4.737 4.429) 8.135 4.737 ( 6.795 4.377 -5.659) 9.867 4.737 ( 6.795 4.377 5.659) 9.867 5.539 ( 14.213 11.808 -4.788) 19.089 5.539 ( 14.213 11.808 4.788) 19.089 8.006 ( 2.267 1.870 -7.816) 8.351 8.006 ( 2.267 1.870 7.816) 8.351 8.129 ( -4.359 19.070 -1.607) 19.628 8.129 ( -4.359 19.070 1.607) 19.628 9.597 ( 0.006 -6.624 -11.037) 12.871 9.597 ( 0.006 -6.624 11.037) 12.871 9.890 ( -2.150 -3.295 -5.635) 6.873 9.890 ( -2.150 -3.295 5.635) 6.873 11.284 ( -20.417 -18.181 -9.252) 28.861 11.284 ( -20.417 -18.181 9.252) 28.861 14.094 ( 2.298 -8.431 -6.512) 10.898 14.094 ( 2.298 -8.431 6.512) 10.898 ======================= Grid point 618 (80/90) ======================= q-point: ( 0.31 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.626 ( 6.117 3.832 -0.258) 7.223 2.626 ( 6.117 3.832 0.258) 7.223 3.299 ( 0.525 15.174 -3.102) 15.497 3.299 ( 0.525 15.174 3.102) 15.497 3.707 ( -0.744 19.945 -2.511) 20.116 3.707 ( -0.744 19.945 2.511) 20.116 4.412 ( -0.490 0.430 -7.304) 7.333 4.412 ( -0.490 0.430 7.304) 7.333 4.856 ( 5.192 0.331 -2.872) 5.943 4.856 ( 5.192 0.331 2.872) 5.943 5.886 ( 12.358 8.319 -2.379) 15.086 5.886 ( 12.358 8.319 2.379) 15.086 8.140 ( 10.140 3.082 -7.892) 13.214 8.140 ( 10.140 3.082 7.892) 13.214 8.275 ( -3.928 23.768 -1.015) 24.112 8.275 ( -3.928 23.768 1.015) 24.112 9.492 ( -3.153 -6.583 -12.065) 14.101 9.492 ( -3.153 -6.583 12.065) 14.101 9.857 ( -0.214 -1.265 -2.845) 3.121 9.857 ( -0.214 -1.265 2.845) 3.121 10.760 ( -20.277 -15.042 -8.703) 26.705 10.760 ( -20.277 -15.042 8.703) 26.705 14.039 ( 2.118 -9.713 -5.206) 11.222 14.039 ( 2.118 -9.713 5.206) 11.222 ======================= Grid point 620 (81/90) ======================= q-point: ( 0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 386 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.730 ( 3.385 0.644 -3.848) 5.165 2.730 ( 3.385 0.644 3.848) 5.165 3.418 ( -3.443 13.737 -2.782) 14.433 3.418 ( -3.443 13.737 2.782) 14.433 3.858 ( -5.501 20.211 -1.731) 21.018 3.858 ( -5.501 20.211 1.731) 21.018 4.388 ( -2.084 0.876 -5.210) 5.680 4.388 ( -2.084 0.876 5.210) 5.680 4.926 ( 4.032 -2.376 -2.471) 5.292 4.926 ( 4.032 -2.376 2.471) 5.292 6.113 ( 7.123 2.843 -0.282) 7.675 6.113 ( 7.123 2.843 0.282) 7.675 8.339 ( -0.818 16.459 -3.573) 16.862 8.339 ( -0.818 16.459 3.573) 16.862 8.477 ( 7.453 8.269 -5.829) 12.566 8.477 ( 7.453 8.269 5.829) 12.566 9.404 ( 0.710 -5.056 -7.944) 9.443 9.404 ( 0.710 -5.056 7.944) 9.443 9.836 ( -1.091 -0.285 -2.483) 2.727 9.836 ( -1.092 -0.285 2.483) 2.727 10.303 ( -16.755 -9.728 -7.192) 20.666 10.303 ( -16.755 -9.728 7.192) 20.666 13.984 ( 2.326 -8.489 -5.156) 10.201 13.984 ( 2.326 -8.489 5.156) 10.201 ======================= Grid point 622 (82/90) ======================= q-point: ( 0.44 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.762 ( 0.807 -1.397 -5.331) 5.570 2.762 ( 0.807 -1.397 5.332) 5.570 3.456 ( -6.967 12.067 -2.758) 14.205 3.456 ( -6.967 12.067 2.758) 14.205 3.912 ( -10.382 17.982 -1.668) 20.831 3.912 ( -10.382 17.982 1.668) 20.831 4.374 ( -1.501 2.600 -3.325) 4.480 4.374 ( -1.501 2.600 3.325) 4.480 4.949 ( 2.420 -4.192 -1.525) 5.075 4.949 ( 2.420 -4.192 1.525) 5.075 6.189 ( 0.993 -1.720 -0.558) 2.063 6.189 ( 0.993 -1.720 0.558) 2.063 8.417 ( -11.007 19.064 -0.170) 22.014 8.417 ( -11.007 19.064 0.170) 22.014 8.600 ( 2.529 -4.380 -8.841) 10.185 8.600 ( 2.528 -4.380 8.841) 10.185 9.403 ( 2.881 -4.990 -3.664) 6.828 9.403 ( 2.881 -4.990 3.664) 6.828 9.826 ( 0.838 -1.452 -1.313) 2.130 9.826 ( 0.838 -1.452 1.313) 2.130 10.075 ( -2.049 3.549 -5.979) 7.248 10.075 ( -2.049 3.549 5.979) 7.248 13.960 ( 3.908 -6.769 -5.281) 9.433 13.960 ( 3.908 -6.769 5.281) 9.433 ======================= Grid point 648 (83/90) ======================= q-point: ( 0.19 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.410 ( 5.377 9.313 -4.676) 11.727 2.410 ( 5.377 9.313 4.676) 11.727 3.144 ( 8.957 15.514 -4.133) 18.385 3.144 ( 8.957 15.514 4.133) 18.385 3.575 ( 8.544 14.799 -3.949) 17.539 3.575 ( 8.544 14.799 3.949) 17.539 4.335 ( 4.101 7.103 -2.131) 8.475 4.335 ( 4.101 7.103 2.131) 8.475 4.695 ( 4.190 7.257 -5.635) 10.098 4.695 ( 4.190 7.257 5.635) 10.098 5.470 ( 8.529 14.773 -5.038) 17.787 5.470 ( 8.529 14.773 5.038) 17.787 7.964 ( -2.223 -3.851 -8.345) 9.456 7.964 ( -2.223 -3.851 8.345) 9.456 8.322 ( 9.668 16.745 -0.585) 19.345 8.322 ( 9.668 16.745 0.585) 19.345 9.550 ( -1.470 -2.547 -9.109) 9.572 9.550 ( -1.470 -2.547 9.109) 9.572 9.892 ( -2.979 -5.160 -6.542) 8.848 9.892 ( -2.979 -5.160 6.542) 8.848 11.376 ( -13.219 -22.896 -9.263) 28.014 11.376 ( -13.219 -22.896 9.263) 28.014 14.021 ( -3.147 -5.452 -6.419) 8.990 14.021 ( -3.147 -5.452 6.419) 8.990 ======================= Grid point 650 (84/90) ======================= q-point: ( 0.25 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.577 ( 4.851 5.740 -0.136) 7.517 2.577 ( 4.851 5.740 0.136) 7.517 3.416 ( 4.639 15.190 -2.834) 16.134 3.416 ( 4.639 15.190 2.834) 16.134 3.870 ( 5.452 18.492 -2.483) 19.438 3.870 ( 5.452 18.492 2.483) 19.438 4.426 ( 0.919 2.915 -6.356) 7.053 4.426 ( 0.919 2.915 6.356) 7.053 4.789 ( 3.032 1.398 -2.097) 3.943 4.789 ( 3.032 1.398 2.097) 3.943 5.780 ( 10.167 11.148 -3.780) 15.554 5.780 ( 10.167 11.148 3.780) 15.554 7.967 ( 5.743 -0.406 -6.642) 8.790 7.967 ( 5.743 -0.406 6.642) 8.790 8.600 ( 0.432 21.340 -1.358) 21.388 8.600 ( 0.432 21.340 1.358) 21.388 9.488 ( -2.720 -4.724 -11.972) 13.155 9.488 ( -2.720 -4.724 11.972) 13.155 9.832 ( 0.559 -1.602 -2.441) 2.973 9.832 ( 0.559 -1.602 2.441) 2.973 10.911 ( -15.811 -18.886 -9.093) 26.256 10.911 ( -15.811 -18.886 9.093) 26.256 13.921 ( -0.269 -8.106 -4.564) 9.307 13.921 ( -0.269 -8.106 4.564) 9.307 ======================= Grid point 652 (85/90) ======================= q-point: ( 0.31 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.686 ( 3.148 2.161 -4.386) 5.815 2.686 ( 3.148 2.161 4.386) 5.815 3.606 ( -0.439 15.242 -2.312) 15.422 3.606 ( -0.439 15.242 2.312) 15.422 4.100 ( 0.256 15.462 -0.889) 15.489 4.100 ( 0.256 15.462 0.889) 15.489 4.462 ( -1.391 7.402 -5.890) 9.561 4.462 ( -1.391 7.402 5.890) 9.561 4.841 ( 2.778 -1.410 -4.529) 5.497 4.841 ( 2.778 -1.410 4.529) 5.497 6.009 ( 7.608 3.259 -1.810) 8.472 6.009 ( 7.608 3.259 1.810) 8.472 8.142 ( 12.915 0.619 -5.869) 14.199 8.142 ( 12.915 0.619 5.869) 14.199 8.782 ( -4.183 21.557 -2.441) 22.095 8.782 ( -4.183 21.557 2.441) 22.095 9.376 ( -3.000 -5.003 -9.751) 11.363 9.376 ( -3.000 -5.003 9.751) 11.363 9.844 ( 0.111 0.330 -2.303) 2.329 9.844 ( 0.111 0.330 2.303) 2.329 10.472 ( -15.223 -13.111 -8.259) 21.722 10.472 ( -15.223 -13.111 8.259) 21.722 13.855 ( 1.986 -8.084 -4.006) 9.238 13.855 ( 1.986 -8.084 4.006) 9.238 ======================= Grid point 654 (86/90) ======================= q-point: ( 0.38 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.734 ( 1.369 -0.191 -7.151) 7.283 2.734 ( 1.369 -0.191 7.151) 7.283 3.703 ( -5.438 14.242 -2.523) 15.452 3.703 ( -5.438 14.242 2.523) 15.452 4.183 ( -3.131 7.968 -0.453) 8.573 4.183 ( -3.131 7.968 0.453) 8.573 4.531 ( -5.850 16.118 -3.870) 17.578 4.531 ( -5.850 16.118 3.870) 17.578 4.855 ( 2.267 -3.977 -2.256) 5.104 4.855 ( 2.267 -3.977 2.256) 5.104 6.114 ( 4.686 -3.114 -0.413) 5.642 6.114 ( 4.686 -3.114 0.413) 5.642 8.353 ( 9.997 -2.920 -6.368) 12.207 8.353 ( 9.997 -2.920 6.368) 12.207 8.868 ( -8.004 16.523 -3.786) 18.746 8.868 ( -8.004 16.523 3.786) 18.746 9.330 ( 1.600 -1.936 -3.990) 4.715 9.330 ( 1.600 -1.936 3.990) 4.715 9.816 ( -2.304 -1.323 -2.541) 3.677 9.816 ( -2.304 -1.323 2.541) 3.677 10.178 ( -7.806 -2.158 -7.375) 10.953 10.178 ( -7.806 -2.158 7.375) 10.953 13.825 ( 3.212 -6.938 -3.938) 8.600 13.825 ( 3.212 -6.938 3.938) 8.600 ======================= Grid point 682 (87/90) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 209 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.669 ( 1.956 3.387 -4.566) 6.012 2.669 ( 1.956 3.387 4.566) 6.012 3.695 ( 7.126 12.343 -1.354) 14.316 3.695 ( 7.126 12.343 1.354) 14.316 4.164 ( 4.994 8.650 -0.512) 10.001 4.164 ( 4.994 8.650 0.512) 10.001 4.524 ( 4.641 8.038 -6.562) 11.367 4.524 ( 4.641 8.038 6.562) 11.367 4.815 ( 1.134 1.964 -6.885) 7.249 4.815 ( 1.134 1.964 6.885) 7.249 5.951 ( 3.045 5.274 -2.606) 6.624 5.951 ( 3.045 5.274 2.606) 6.624 8.025 ( 3.629 6.286 -4.280) 8.426 8.025 ( 3.629 6.286 4.280) 8.426 8.929 ( 6.577 11.391 -2.504) 13.390 8.929 ( 6.577 11.391 2.504) 13.390 9.385 ( -3.236 -5.605 -11.003) 12.765 9.385 ( -3.236 -5.605 11.003) 12.765 9.844 ( 1.233 2.135 -1.022) 2.669 9.844 ( 1.233 2.135 1.022) 2.669 10.543 ( -9.818 -17.005 -8.492) 21.393 10.543 ( -9.818 -17.005 8.492) 21.393 13.790 ( -2.721 -4.712 -3.344) 6.387 13.790 ( -2.721 -4.712 3.344) 6.387 ======================= Grid point 684 (88/90) ======================= q-point: ( 0.31 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.715 ( 1.058 0.800 -8.112) 8.220 2.715 ( 1.058 0.800 8.112) 8.220 3.892 ( 0.601 12.442 -1.383) 12.533 3.892 ( 0.601 12.442 1.383) 12.533 4.245 ( 0.272 2.772 -0.731) 2.879 4.245 ( 0.272 2.772 0.731) 2.879 4.657 ( 2.285 1.296 -3.064) 4.036 4.657 ( 2.285 1.296 3.064) 4.036 4.919 ( 0.175 16.143 -4.823) 16.849 4.919 ( 0.175 16.143 4.823) 16.849 5.992 ( 2.564 -5.292 -1.254) 6.013 5.992 ( 2.564 -5.292 1.254) 6.013 8.195 ( 7.932 4.666 -3.265) 9.765 8.195 ( 7.932 4.666 3.265) 9.765 9.056 ( -1.782 5.271 -3.207) 6.423 9.056 ( -1.782 5.271 3.207) 6.423 9.298 ( -0.397 -2.526 -7.075) 7.523 9.298 ( -0.397 -2.526 7.075) 7.523 9.862 ( -2.004 0.496 -2.252) 3.055 9.862 ( -2.004 0.496 2.252) 3.055 10.275 ( -6.694 -5.346 -5.975) 10.445 10.275 ( -6.694 -5.346 5.975) 10.445 13.730 ( 0.674 -4.297 -2.542) 5.038 13.730 ( 0.674 -4.297 2.542) 5.038 ======================= Grid point 686 (89/90) ======================= q-point: ( 0.38 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 209 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.727 ( 0.205 -0.355 -9.515) 9.524 2.727 ( 0.205 -0.355 9.515) 9.524 3.958 ( -5.769 9.992 -1.686) 11.660 3.958 ( -5.769 9.992 1.686) 11.660 4.262 ( -1.876 3.249 -1.479) 4.032 4.262 ( -1.876 3.249 1.479) 4.032 4.671 ( 3.437 -5.953 -5.006) 8.504 4.671 ( 3.437 -5.953 5.006) 8.504 5.025 ( -12.158 21.059 -1.479) 24.361 5.025 ( -12.158 21.059 1.479) 24.361 5.978 ( 5.879 -10.182 -0.436) 11.765 5.978 ( 5.879 -10.182 0.436) 11.765 8.308 ( 0.756 -1.310 -3.241) 3.576 8.308 ( 0.756 -1.310 3.241) 3.576 9.039 ( -1.578 2.732 -3.929) 5.039 9.039 ( -1.578 2.732 3.929) 5.039 9.301 ( 1.247 -2.160 -4.338) 5.004 9.301 ( 1.247 -2.160 4.338) 5.004 9.823 ( -1.129 1.955 -4.249) 4.811 9.823 ( -1.129 1.955 4.249) 4.811 10.202 ( -1.897 3.285 -5.038) 6.306 10.202 ( -1.897 3.285 5.038) 6.306 13.716 ( 2.193 -3.798 -2.233) 4.921 13.716 ( 2.193 -3.798 2.233) 4.921 ======================= Grid point 718 (90/90) ======================= q-point: ( 0.31 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 2.32e-04 2.32e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.723 ( 0.078 0.135 -10.370) 10.372 2.723 ( 0.078 0.135 10.370) 10.372 4.059 ( 2.111 3.656 -0.491) 4.250 4.059 ( 2.111 3.656 0.491) 4.250 4.326 ( 3.144 5.446 -0.916) 6.354 4.326 ( 3.144 5.446 0.916) 6.354 4.571 ( -3.366 -5.829 -4.272) 7.972 4.571 ( -3.366 -5.829 4.272) 7.972 5.315 ( 10.119 17.526 -0.865) 20.256 5.315 ( 10.119 17.526 0.865) 20.256 5.809 ( -6.481 -11.225 -0.456) 12.969 5.809 ( -6.481 -11.225 0.456) 12.969 8.297 ( 2.285 3.957 -1.882) 4.942 8.297 ( 2.285 3.957 1.882) 4.942 9.061 ( -1.072 -1.856 -0.872) 2.314 9.061 ( -1.072 -1.857 0.872) 2.314 9.266 ( -0.568 -0.983 -2.736) 2.963 9.266 ( -0.568 -0.983 2.736) 2.963 9.849 ( -0.537 -0.931 -1.082) 1.525 9.849 ( -0.537 -0.931 1.082) 1.525 10.247 ( 0.375 0.649 -0.559) 0.934 10.247 ( 0.375 0.649 0.559) 0.934 13.677 ( -0.667 -1.156 -1.349) 1.898 13.677 ( -0.667 -1.156 1.349) 1.898 =================== 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 3/24576 10.0 824.750 824.750 591.289 0.000 -0.000 -0.000 3/24576 20.0 477.229 477.229 278.060 0.000 -0.000 -0.000 3/24576 30.0 211.557 211.557 112.329 0.000 -0.000 -0.000 3/24576 40.0 121.491 121.491 55.305 0.000 -0.000 -0.000 3/24576 50.0 83.733 83.733 33.772 0.000 -0.000 -0.000 3/24576 60.0 63.211 63.211 23.610 0.000 -0.000 -0.000 3/24576 70.0 50.125 50.125 17.938 0.000 -0.000 -0.000 3/24576 80.0 41.081 41.081 14.391 0.000 -0.000 -0.000 3/24576 90.0 34.543 34.543 11.993 0.000 -0.000 -0.000 3/24576 100.0 29.663 29.663 10.277 0.000 -0.000 -0.000 3/24576 110.0 25.923 25.923 8.996 0.000 -0.000 -0.000 3/24576 120.0 22.988 22.988 8.006 0.000 -0.000 -0.000 3/24576 130.0 20.637 20.637 7.220 0.000 -0.000 -0.000 3/24576 140.0 18.719 18.719 6.580 0.000 -0.000 -0.000 3/24576 150.0 17.128 17.128 6.050 0.000 -0.000 -0.000 3/24576 160.0 15.790 15.790 5.603 0.000 -0.000 -0.000 3/24576 170.0 14.649 14.649 5.222 0.000 -0.000 -0.000 3/24576 180.0 13.666 13.666 4.891 0.000 -0.000 -0.000 3/24576 190.0 12.810 12.810 4.602 0.000 -0.000 -0.000 3/24576 200.0 12.058 12.058 4.347 0.000 -0.000 -0.000 3/24576 210.0 11.392 11.392 4.120 0.000 -0.000 -0.000 3/24576 220.0 10.799 10.799 3.917 0.000 -0.000 -0.000 3/24576 230.0 10.266 10.266 3.733 0.000 -0.000 -0.000 3/24576 240.0 9.785 9.785 3.567 0.000 -0.000 -0.000 3/24576 250.0 9.348 9.348 3.416 0.000 -0.000 -0.000 3/24576 260.0 8.951 8.951 3.277 0.000 -0.000 -0.000 3/24576 270.0 8.586 8.586 3.149 0.000 -0.000 -0.000 3/24576 280.0 8.252 8.252 3.032 0.000 -0.000 -0.000 3/24576 290.0 7.943 7.943 2.923 0.000 -0.000 -0.000 3/24576 300.0 7.657 7.657 2.822 0.000 -0.000 -0.000 3/24576 310.0 7.391 7.391 2.728 0.000 -0.000 -0.000 3/24576 320.0 7.144 7.144 2.640 0.000 -0.000 -0.000 3/24576 330.0 6.914 6.914 2.557 0.000 -0.000 -0.000 3/24576 340.0 6.698 6.698 2.480 0.000 -0.000 -0.000 3/24576 350.0 6.495 6.495 2.407 0.000 -0.000 -0.000 3/24576 360.0 6.305 6.305 2.339 0.000 -0.000 -0.000 3/24576 370.0 6.126 6.126 2.274 0.000 -0.000 -0.000 3/24576 380.0 5.957 5.957 2.213 0.000 -0.000 -0.000 3/24576 390.0 5.797 5.797 2.156 0.000 -0.000 -0.000 3/24576 400.0 5.646 5.646 2.101 0.000 -0.000 -0.000 3/24576 410.0 5.503 5.503 2.049 0.000 -0.000 -0.000 3/24576 420.0 5.366 5.366 1.999 0.000 -0.000 -0.000 3/24576 430.0 5.237 5.237 1.952 0.000 -0.000 -0.000 3/24576 440.0 5.114 5.114 1.907 0.000 -0.000 -0.000 3/24576 450.0 4.996 4.996 1.864 0.000 -0.000 -0.000 3/24576 460.0 4.884 4.884 1.823 0.000 -0.000 -0.000 3/24576 470.0 4.777 4.777 1.784 0.000 -0.000 -0.000 3/24576 480.0 4.675 4.675 1.747 0.000 -0.000 -0.000 3/24576 490.0 4.577 4.577 1.711 0.000 -0.000 -0.000 3/24576 500.0 4.483 4.483 1.676 0.000 -0.000 -0.000 3/24576 510.0 4.393 4.393 1.643 0.000 -0.000 -0.000 3/24576 520.0 4.306 4.306 1.611 0.000 -0.000 -0.000 3/24576 530.0 4.223 4.223 1.581 0.000 -0.000 -0.000 3/24576 540.0 4.143 4.143 1.551 0.000 -0.000 -0.000 3/24576 550.0 4.067 4.067 1.523 0.000 -0.000 -0.000 3/24576 560.0 3.992 3.992 1.495 0.000 -0.000 -0.000 3/24576 570.0 3.921 3.921 1.469 0.000 -0.000 -0.000 3/24576 580.0 3.852 3.852 1.444 0.000 -0.000 -0.000 3/24576 590.0 3.786 3.786 1.419 0.000 -0.000 -0.000 3/24576 600.0 3.722 3.722 1.395 0.000 -0.000 -0.000 3/24576 610.0 3.660 3.660 1.372 0.000 -0.000 -0.000 3/24576 620.0 3.600 3.600 1.350 0.000 -0.000 -0.000 3/24576 630.0 3.542 3.542 1.328 0.000 -0.000 -0.000 3/24576 640.0 3.486 3.486 1.308 0.000 -0.000 -0.000 3/24576 650.0 3.431 3.431 1.287 0.000 -0.000 -0.000 3/24576 660.0 3.379 3.379 1.268 0.000 -0.000 -0.000 3/24576 670.0 3.327 3.327 1.249 0.000 -0.000 -0.000 3/24576 680.0 3.278 3.278 1.230 0.000 -0.000 -0.000 3/24576 690.0 3.230 3.230 1.213 0.000 -0.000 -0.000 3/24576 700.0 3.183 3.183 1.195 0.000 -0.000 -0.000 3/24576 710.0 3.138 3.138 1.178 0.000 -0.000 -0.000 3/24576 720.0 3.094 3.094 1.162 0.000 -0.000 -0.000 3/24576 730.0 3.051 3.051 1.146 0.000 -0.000 -0.000 3/24576 740.0 3.009 3.009 1.130 0.000 -0.000 -0.000 3/24576 750.0 2.969 2.969 1.115 0.000 -0.000 -0.000 3/24576 760.0 2.929 2.929 1.101 0.000 -0.000 -0.000 3/24576 770.0 2.891 2.891 1.086 0.000 -0.000 -0.000 3/24576 780.0 2.854 2.854 1.072 0.000 -0.000 -0.000 3/24576 790.0 2.817 2.817 1.059 0.000 -0.000 -0.000 3/24576 800.0 2.782 2.782 1.046 0.000 -0.000 -0.000 3/24576 810.0 2.747 2.747 1.033 0.000 -0.000 -0.000 3/24576 820.0 2.713 2.713 1.020 0.000 -0.000 -0.000 3/24576 830.0 2.680 2.680 1.008 0.000 -0.000 -0.000 3/24576 840.0 2.648 2.648 0.996 0.000 -0.000 -0.000 3/24576 850.0 2.617 2.617 0.984 0.000 -0.000 -0.000 3/24576 860.0 2.586 2.586 0.973 0.000 -0.000 -0.000 3/24576 870.0 2.556 2.556 0.961 0.000 -0.000 -0.000 3/24576 880.0 2.527 2.527 0.950 0.000 -0.000 -0.000 3/24576 890.0 2.499 2.499 0.940 0.000 -0.000 -0.000 3/24576 900.0 2.471 2.471 0.929 0.000 -0.000 -0.000 3/24576 910.0 2.443 2.443 0.919 0.000 -0.000 -0.000 3/24576 920.0 2.417 2.417 0.909 0.000 -0.000 -0.000 3/24576 930.0 2.391 2.391 0.899 0.000 -0.000 -0.000 3/24576 940.0 2.365 2.365 0.890 0.000 -0.000 -0.000 3/24576 950.0 2.340 2.340 0.880 0.000 -0.000 -0.000 3/24576 960.0 2.316 2.316 0.871 0.000 -0.000 -0.000 3/24576 970.0 2.292 2.292 0.862 0.000 -0.000 -0.000 3/24576 980.0 2.268 2.268 0.853 0.000 -0.000 -0.000 3/24576 990.0 2.245 2.245 0.845 0.000 -0.000 -0.000 3/24576 1000.0 2.223 2.223 0.836 0.000 -0.000 -0.000 3/24576 Thermal conductivity related properties were written into "kappa-m16164.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 01:17:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|