----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 20:29:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [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 3.653295258837241 0.000000000000000 0.000000000000000 b -1.826647629418621 3.163846501678297 0.000000000000000 c 0.000000000000000 0.000000000000000 12.514363879999999 Atomic positions (fractional): *1 N 0.33333333333333 0.66666666666667 0.59574695501433 14.007 2 N 0.66666666666667 0.33333333333333 0.09574695501433 14.007 3 N 0.33333333333333 0.66666666666667 0.90425304498567 14.007 4 N 0.66666666666667 0.33333333333333 0.40425304498567 14.007 *5 Ba 0.33333333333333 0.66666666666667 0.25000000000000 137.327 6 Ba 0.66666666666667 0.33333333333333 0.75000000000000 137.327 *7 Ce 0.00000000000000 0.00000000000000 0.00000000000000 140.116 8 Ce 0.00000000000000 0.00000000000000 0.50000000000000 140.116 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.653295258837241 0.000000000000000 0.000000000000000 b -1.826647629418621 3.163846501678297 0.000000000000000 c 0.000000000000000 0.000000000000000 12.514363879999999 Atomic positions (fractional): *1 N 0.33333333333333 0.66666666666667 0.59574695501433 14.007 > 1 2 N 0.66666666666667 0.33333333333333 0.09574695501433 14.007 > 2 3 N 0.33333333333333 0.66666666666667 0.90425304498567 14.007 > 3 4 N 0.66666666666667 0.33333333333333 0.40425304498567 14.007 > 4 *5 Ba 0.33333333333333 0.66666666666667 0.25000000000000 137.327 > 5 6 Ba 0.66666666666667 0.33333333333333 0.75000000000000 137.327 > 6 *7 Ce 0.00000000000000 0.00000000000000 0.00000000000000 140.116 > 7 8 Ce 0.00000000000000 0.00000000000000 0.50000000000000 140.116 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.613181035348964 0.000000000000000 0.000000000000000 b -7.306590517674484 12.655386006713188 0.000000000000000 c 0.000000000000000 0.000000000000000 12.514363879999999 Atomic positions (fractional): *1 N 0.08333333333333 0.16666666666667 0.59574695501433 14.007 > 1 2 N 0.33333333333333 0.16666666666667 0.59574695501433 14.007 > 1 3 N 0.58333333333333 0.16666666666667 0.59574695501433 14.007 > 1 4 N 0.83333333333333 0.16666666666667 0.59574695501433 14.007 > 1 5 N 0.08333333333333 0.41666666666667 0.59574695501433 14.007 > 1 6 N 0.33333333333333 0.41666666666667 0.59574695501433 14.007 > 1 7 N 0.58333333333333 0.41666666666667 0.59574695501433 14.007 > 1 8 N 0.83333333333333 0.41666666666667 0.59574695501433 14.007 > 1 9 N 0.08333333333333 0.66666666666667 0.59574695501433 14.007 > 1 10 N 0.33333333333333 0.66666666666667 0.59574695501433 14.007 > 1 11 N 0.58333333333333 0.66666666666667 0.59574695501433 14.007 > 1 12 N 0.83333333333333 0.66666666666667 0.59574695501433 14.007 > 1 13 N 0.08333333333333 0.91666666666667 0.59574695501433 14.007 > 1 14 N 0.33333333333333 0.91666666666667 0.59574695501433 14.007 > 1 15 N 0.58333333333333 0.91666666666667 0.59574695501433 14.007 > 1 16 N 0.83333333333333 0.91666666666667 0.59574695501433 14.007 > 1 17 N 0.16666666666667 0.08333333333333 0.09574695501433 14.007 > 2 18 N 0.41666666666667 0.08333333333333 0.09574695501433 14.007 > 2 19 N 0.66666666666667 0.08333333333333 0.09574695501433 14.007 > 2 20 N 0.91666666666667 0.08333333333333 0.09574695501433 14.007 > 2 21 N 0.16666666666667 0.33333333333333 0.09574695501433 14.007 > 2 22 N 0.41666666666667 0.33333333333333 0.09574695501433 14.007 > 2 23 N 0.66666666666667 0.33333333333333 0.09574695501433 14.007 > 2 24 N 0.91666666666667 0.33333333333333 0.09574695501433 14.007 > 2 25 N 0.16666666666667 0.58333333333333 0.09574695501433 14.007 > 2 26 N 0.41666666666667 0.58333333333333 0.09574695501433 14.007 > 2 27 N 0.66666666666667 0.58333333333333 0.09574695501433 14.007 > 2 28 N 0.91666666666667 0.58333333333333 0.09574695501433 14.007 > 2 29 N 0.16666666666667 0.83333333333333 0.09574695501433 14.007 > 2 30 N 0.41666666666667 0.83333333333333 0.09574695501433 14.007 > 2 31 N 0.66666666666667 0.83333333333333 0.09574695501433 14.007 > 2 32 N 0.91666666666667 0.83333333333333 0.09574695501433 14.007 > 2 33 N 0.08333333333333 0.16666666666667 0.90425304498567 14.007 > 3 34 N 0.33333333333333 0.16666666666667 0.90425304498567 14.007 > 3 35 N 0.58333333333333 0.16666666666667 0.90425304498567 14.007 > 3 36 N 0.83333333333333 0.16666666666667 0.90425304498567 14.007 > 3 37 N 0.08333333333333 0.41666666666667 0.90425304498567 14.007 > 3 38 N 0.33333333333333 0.41666666666667 0.90425304498567 14.007 > 3 39 N 0.58333333333333 0.41666666666667 0.90425304498567 14.007 > 3 40 N 0.83333333333333 0.41666666666667 0.90425304498567 14.007 > 3 41 N 0.08333333333333 0.66666666666667 0.90425304498567 14.007 > 3 42 N 0.33333333333333 0.66666666666667 0.90425304498567 14.007 > 3 43 N 0.58333333333333 0.66666666666667 0.90425304498567 14.007 > 3 44 N 0.83333333333333 0.66666666666667 0.90425304498567 14.007 > 3 45 N 0.08333333333333 0.91666666666667 0.90425304498567 14.007 > 3 46 N 0.33333333333333 0.91666666666667 0.90425304498567 14.007 > 3 47 N 0.58333333333333 0.91666666666667 0.90425304498567 14.007 > 3 48 N 0.83333333333333 0.91666666666667 0.90425304498567 14.007 > 3 49 N 0.16666666666667 0.08333333333333 0.40425304498567 14.007 > 4 50 N 0.41666666666667 0.08333333333333 0.40425304498567 14.007 > 4 51 N 0.66666666666667 0.08333333333333 0.40425304498567 14.007 > 4 52 N 0.91666666666667 0.08333333333333 0.40425304498567 14.007 > 4 53 N 0.16666666666667 0.33333333333333 0.40425304498567 14.007 > 4 54 N 0.41666666666667 0.33333333333333 0.40425304498567 14.007 > 4 55 N 0.66666666666667 0.33333333333333 0.40425304498567 14.007 > 4 56 N 0.91666666666667 0.33333333333333 0.40425304498567 14.007 > 4 57 N 0.16666666666667 0.58333333333333 0.40425304498567 14.007 > 4 58 N 0.41666666666667 0.58333333333333 0.40425304498567 14.007 > 4 59 N 0.66666666666667 0.58333333333333 0.40425304498567 14.007 > 4 60 N 0.91666666666667 0.58333333333333 0.40425304498567 14.007 > 4 61 N 0.16666666666667 0.83333333333333 0.40425304498567 14.007 > 4 62 N 0.41666666666667 0.83333333333333 0.40425304498567 14.007 > 4 63 N 0.66666666666667 0.83333333333333 0.40425304498567 14.007 > 4 64 N 0.91666666666667 0.83333333333333 0.40425304498567 14.007 > 4 *65 Ba 0.08333333333333 0.16666666666667 0.25000000000000 137.327 > 5 66 Ba 0.33333333333333 0.16666666666667 0.25000000000000 137.327 > 5 67 Ba 0.58333333333333 0.16666666666667 0.25000000000000 137.327 > 5 68 Ba 0.83333333333333 0.16666666666667 0.25000000000000 137.327 > 5 69 Ba 0.08333333333333 0.41666666666667 0.25000000000000 137.327 > 5 70 Ba 0.33333333333333 0.41666666666667 0.25000000000000 137.327 > 5 71 Ba 0.58333333333333 0.41666666666667 0.25000000000000 137.327 > 5 72 Ba 0.83333333333333 0.41666666666667 0.25000000000000 137.327 > 5 73 Ba 0.08333333333333 0.66666666666667 0.25000000000000 137.327 > 5 74 Ba 0.33333333333333 0.66666666666667 0.25000000000000 137.327 > 5 75 Ba 0.58333333333333 0.66666666666667 0.25000000000000 137.327 > 5 76 Ba 0.83333333333333 0.66666666666667 0.25000000000000 137.327 > 5 77 Ba 0.08333333333333 0.91666666666667 0.25000000000000 137.327 > 5 78 Ba 0.33333333333333 0.91666666666667 0.25000000000000 137.327 > 5 79 Ba 0.58333333333333 0.91666666666667 0.25000000000000 137.327 > 5 80 Ba 0.83333333333333 0.91666666666667 0.25000000000000 137.327 > 5 81 Ba 0.16666666666667 0.08333333333333 0.75000000000000 137.327 > 6 82 Ba 0.41666666666667 0.08333333333333 0.75000000000000 137.327 > 6 83 Ba 0.66666666666667 0.08333333333333 0.75000000000000 137.327 > 6 84 Ba 0.91666666666667 0.08333333333333 0.75000000000000 137.327 > 6 85 Ba 0.16666666666667 0.33333333333333 0.75000000000000 137.327 > 6 86 Ba 0.41666666666667 0.33333333333333 0.75000000000000 137.327 > 6 87 Ba 0.66666666666667 0.33333333333333 0.75000000000000 137.327 > 6 88 Ba 0.91666666666667 0.33333333333333 0.75000000000000 137.327 > 6 89 Ba 0.16666666666667 0.58333333333333 0.75000000000000 137.327 > 6 90 Ba 0.41666666666667 0.58333333333333 0.75000000000000 137.327 > 6 91 Ba 0.66666666666667 0.58333333333333 0.75000000000000 137.327 > 6 92 Ba 0.91666666666667 0.58333333333333 0.75000000000000 137.327 > 6 93 Ba 0.16666666666667 0.83333333333333 0.75000000000000 137.327 > 6 94 Ba 0.41666666666667 0.83333333333333 0.75000000000000 137.327 > 6 95 Ba 0.66666666666667 0.83333333333333 0.75000000000000 137.327 > 6 96 Ba 0.91666666666667 0.83333333333333 0.75000000000000 137.327 > 6 *97 Ce 0.00000000000000 0.00000000000000 0.00000000000000 140.116 > 7 98 Ce 0.25000000000000 0.00000000000000 0.00000000000000 140.116 > 7 99 Ce 0.50000000000000 0.00000000000000 0.00000000000000 140.116 > 7 100 Ce 0.75000000000000 0.00000000000000 0.00000000000000 140.116 > 7 101 Ce 0.00000000000000 0.25000000000000 0.00000000000000 140.116 > 7 102 Ce 0.25000000000000 0.25000000000000 0.00000000000000 140.116 > 7 103 Ce 0.50000000000000 0.25000000000000 0.00000000000000 140.116 > 7 104 Ce 0.75000000000000 0.25000000000000 0.00000000000000 140.116 > 7 105 Ce 0.00000000000000 0.50000000000000 0.00000000000000 140.116 > 7 106 Ce 0.25000000000000 0.50000000000000 0.00000000000000 140.116 > 7 107 Ce 0.50000000000000 0.50000000000000 0.00000000000000 140.116 > 7 108 Ce 0.75000000000000 0.50000000000000 0.00000000000000 140.116 > 7 109 Ce 0.00000000000000 0.75000000000000 0.00000000000000 140.116 > 7 110 Ce 0.25000000000000 0.75000000000000 0.00000000000000 140.116 > 7 111 Ce 0.50000000000000 0.75000000000000 0.00000000000000 140.116 > 7 112 Ce 0.75000000000000 0.75000000000000 0.00000000000000 140.116 > 7 113 Ce 0.00000000000000 0.00000000000000 0.50000000000000 140.116 > 8 114 Ce 0.25000000000000 0.00000000000000 0.50000000000000 140.116 > 8 115 Ce 0.50000000000000 0.00000000000000 0.50000000000000 140.116 > 8 116 Ce 0.75000000000000 0.00000000000000 0.50000000000000 140.116 > 8 117 Ce 0.00000000000000 0.25000000000000 0.50000000000000 140.116 > 8 118 Ce 0.25000000000000 0.25000000000000 0.50000000000000 140.116 > 8 119 Ce 0.50000000000000 0.25000000000000 0.50000000000000 140.116 > 8 120 Ce 0.75000000000000 0.25000000000000 0.50000000000000 140.116 > 8 121 Ce 0.00000000000000 0.50000000000000 0.50000000000000 140.116 > 8 122 Ce 0.25000000000000 0.50000000000000 0.50000000000000 140.116 > 8 123 Ce 0.50000000000000 0.50000000000000 0.50000000000000 140.116 > 8 124 Ce 0.75000000000000 0.50000000000000 0.50000000000000 140.116 > 8 125 Ce 0.00000000000000 0.75000000000000 0.50000000000000 140.116 > 8 126 Ce 0.25000000000000 0.75000000000000 0.50000000000000 140.116 > 8 127 Ce 0.50000000000000 0.75000000000000 0.50000000000000 140.116 > 8 128 Ce 0.75000000000000 0.75000000000000 0.50000000000000 140.116 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.6663457 0.0000000 0.0000000 0.0000000 11.6663457 0.0000000 0.0000000 0.0000000 12.1164477 -------------------------- Born effective charges -------------------------- 1 N -4.1091214 0.0000000 0.0000000 0.0000000 -4.1091214 0.0000000 0.0000000 0.0000000 -4.2853494 2 N -4.1091214 0.0000000 0.0000000 0.0000000 -4.1091214 0.0000000 0.0000000 0.0000000 -4.2853494 3 N -4.1091214 0.0000000 0.0000000 0.0000000 -4.1091214 0.0000000 0.0000000 0.0000000 -4.2853494 4 N -4.1091214 0.0000000 0.0000000 0.0000000 -4.1091214 0.0000000 0.0000000 0.0000000 -4.2853494 5 Ba 2.0059560 0.0000000 0.0000000 0.0000000 2.0059560 0.0000000 0.0000000 0.0000000 3.8419299 6 Ba 2.0059560 0.0000000 0.0000000 0.0000000 2.0059560 0.0000000 0.0000000 0.0000000 3.8419299 7 Ce 6.2122868 -0.0000000 0.0000000 0.0000000 6.2122868 0.0000000 0.0000000 0.0000000 4.7287689 8 Ce 6.2122868 -0.0000000 0.0000000 0.0000000 6.2122868 0.0000000 0.0000000 0.0000000 4.7287689 ---------------------------------------------------------------------------- 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: 246 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: 0.170 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.180 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) 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: 246 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 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 20:29:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:29:53]------------------------- 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 3.653295258837241 0.000000000000000 0.000000000000000 b -1.826647629418621 3.163846501678297 0.000000000000000 c 0.000000000000000 0.000000000000000 12.514363879999999 Atomic positions (fractional): 1 N 0.33333333333333 0.66666666666667 0.59574695501433 14.007 2 N 0.66666666666667 0.33333333333333 0.09574695501433 14.007 3 N 0.33333333333333 0.66666666666667 0.90425304498567 14.007 4 N 0.66666666666667 0.33333333333333 0.40425304498567 14.007 5 Ba 0.33333333333333 0.66666666666667 0.25000000000000 137.327 6 Ba 0.66666666666667 0.33333333333333 0.75000000000000 137.327 7 Ce 0.00000000000000 0.00000000000000 0.00000000000000 140.116 8 Ce 0.00000000000000 0.00000000000000 0.50000000000000 140.116 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.613181035348964 0.000000000000000 0.000000000000000 b -7.306590517674484 12.655386006713188 0.000000000000000 c 0.000000000000000 0.000000000000000 12.514363879999999 Atomic positions (fractional): 1 N 0.08333333333333 0.16666666666667 0.59574695501433 14.007 > 1 2 N 0.33333333333333 0.16666666666667 0.59574695501433 14.007 > 1 3 N 0.58333333333333 0.16666666666667 0.59574695501433 14.007 > 1 4 N 0.83333333333333 0.16666666666667 0.59574695501433 14.007 > 1 5 N 0.08333333333333 0.41666666666667 0.59574695501433 14.007 > 1 6 N 0.33333333333333 0.41666666666667 0.59574695501433 14.007 > 1 7 N 0.58333333333333 0.41666666666667 0.59574695501433 14.007 > 1 8 N 0.83333333333333 0.41666666666667 0.59574695501433 14.007 > 1 9 N 0.08333333333333 0.66666666666667 0.59574695501433 14.007 > 1 10 N 0.33333333333333 0.66666666666667 0.59574695501433 14.007 > 1 11 N 0.58333333333333 0.66666666666667 0.59574695501433 14.007 > 1 12 N 0.83333333333333 0.66666666666667 0.59574695501433 14.007 > 1 13 N 0.08333333333333 0.91666666666667 0.59574695501433 14.007 > 1 14 N 0.33333333333333 0.91666666666667 0.59574695501433 14.007 > 1 15 N 0.58333333333333 0.91666666666667 0.59574695501433 14.007 > 1 16 N 0.83333333333333 0.91666666666667 0.59574695501433 14.007 > 1 17 N 0.16666666666667 0.08333333333333 0.09574695501433 14.007 > 17 18 N 0.41666666666667 0.08333333333333 0.09574695501433 14.007 > 17 19 N 0.66666666666667 0.08333333333333 0.09574695501433 14.007 > 17 20 N 0.91666666666667 0.08333333333333 0.09574695501433 14.007 > 17 21 N 0.16666666666667 0.33333333333333 0.09574695501433 14.007 > 17 22 N 0.41666666666667 0.33333333333333 0.09574695501433 14.007 > 17 23 N 0.66666666666667 0.33333333333333 0.09574695501433 14.007 > 17 24 N 0.91666666666667 0.33333333333333 0.09574695501433 14.007 > 17 25 N 0.16666666666667 0.58333333333333 0.09574695501433 14.007 > 17 26 N 0.41666666666667 0.58333333333333 0.09574695501433 14.007 > 17 27 N 0.66666666666667 0.58333333333333 0.09574695501433 14.007 > 17 28 N 0.91666666666667 0.58333333333333 0.09574695501433 14.007 > 17 29 N 0.16666666666667 0.83333333333333 0.09574695501433 14.007 > 17 30 N 0.41666666666667 0.83333333333333 0.09574695501433 14.007 > 17 31 N 0.66666666666667 0.83333333333333 0.09574695501433 14.007 > 17 32 N 0.91666666666667 0.83333333333333 0.09574695501433 14.007 > 17 33 N 0.08333333333333 0.16666666666667 0.90425304498567 14.007 > 33 34 N 0.33333333333333 0.16666666666667 0.90425304498567 14.007 > 33 35 N 0.58333333333333 0.16666666666667 0.90425304498567 14.007 > 33 36 N 0.83333333333333 0.16666666666667 0.90425304498567 14.007 > 33 37 N 0.08333333333333 0.41666666666667 0.90425304498567 14.007 > 33 38 N 0.33333333333333 0.41666666666667 0.90425304498567 14.007 > 33 39 N 0.58333333333333 0.41666666666667 0.90425304498567 14.007 > 33 40 N 0.83333333333333 0.41666666666667 0.90425304498567 14.007 > 33 41 N 0.08333333333333 0.66666666666667 0.90425304498567 14.007 > 33 42 N 0.33333333333333 0.66666666666667 0.90425304498567 14.007 > 33 43 N 0.58333333333333 0.66666666666667 0.90425304498567 14.007 > 33 44 N 0.83333333333333 0.66666666666667 0.90425304498567 14.007 > 33 45 N 0.08333333333333 0.91666666666667 0.90425304498567 14.007 > 33 46 N 0.33333333333333 0.91666666666667 0.90425304498567 14.007 > 33 47 N 0.58333333333333 0.91666666666667 0.90425304498567 14.007 > 33 48 N 0.83333333333333 0.91666666666667 0.90425304498567 14.007 > 33 49 N 0.16666666666667 0.08333333333333 0.40425304498567 14.007 > 49 50 N 0.41666666666667 0.08333333333333 0.40425304498567 14.007 > 49 51 N 0.66666666666667 0.08333333333333 0.40425304498567 14.007 > 49 52 N 0.91666666666667 0.08333333333333 0.40425304498567 14.007 > 49 53 N 0.16666666666667 0.33333333333333 0.40425304498567 14.007 > 49 54 N 0.41666666666667 0.33333333333333 0.40425304498567 14.007 > 49 55 N 0.66666666666667 0.33333333333333 0.40425304498567 14.007 > 49 56 N 0.91666666666667 0.33333333333333 0.40425304498567 14.007 > 49 57 N 0.16666666666667 0.58333333333333 0.40425304498567 14.007 > 49 58 N 0.41666666666667 0.58333333333333 0.40425304498567 14.007 > 49 59 N 0.66666666666667 0.58333333333333 0.40425304498567 14.007 > 49 60 N 0.91666666666667 0.58333333333333 0.40425304498567 14.007 > 49 61 N 0.16666666666667 0.83333333333333 0.40425304498567 14.007 > 49 62 N 0.41666666666667 0.83333333333333 0.40425304498567 14.007 > 49 63 N 0.66666666666667 0.83333333333333 0.40425304498567 14.007 > 49 64 N 0.91666666666667 0.83333333333333 0.40425304498567 14.007 > 49 65 Ba 0.08333333333333 0.16666666666667 0.25000000000000 137.327 > 65 66 Ba 0.33333333333333 0.16666666666667 0.25000000000000 137.327 > 65 67 Ba 0.58333333333333 0.16666666666667 0.25000000000000 137.327 > 65 68 Ba 0.83333333333333 0.16666666666667 0.25000000000000 137.327 > 65 69 Ba 0.08333333333333 0.41666666666667 0.25000000000000 137.327 > 65 70 Ba 0.33333333333333 0.41666666666667 0.25000000000000 137.327 > 65 71 Ba 0.58333333333333 0.41666666666667 0.25000000000000 137.327 > 65 72 Ba 0.83333333333333 0.41666666666667 0.25000000000000 137.327 > 65 73 Ba 0.08333333333333 0.66666666666667 0.25000000000000 137.327 > 65 74 Ba 0.33333333333333 0.66666666666667 0.25000000000000 137.327 > 65 75 Ba 0.58333333333333 0.66666666666667 0.25000000000000 137.327 > 65 76 Ba 0.83333333333333 0.66666666666667 0.25000000000000 137.327 > 65 77 Ba 0.08333333333333 0.91666666666667 0.25000000000000 137.327 > 65 78 Ba 0.33333333333333 0.91666666666667 0.25000000000000 137.327 > 65 79 Ba 0.58333333333333 0.91666666666667 0.25000000000000 137.327 > 65 80 Ba 0.83333333333333 0.91666666666667 0.25000000000000 137.327 > 65 81 Ba 0.16666666666667 0.08333333333333 0.75000000000000 137.327 > 81 82 Ba 0.41666666666667 0.08333333333333 0.75000000000000 137.327 > 81 83 Ba 0.66666666666667 0.08333333333333 0.75000000000000 137.327 > 81 84 Ba 0.91666666666667 0.08333333333333 0.75000000000000 137.327 > 81 85 Ba 0.16666666666667 0.33333333333333 0.75000000000000 137.327 > 81 86 Ba 0.41666666666667 0.33333333333333 0.75000000000000 137.327 > 81 87 Ba 0.66666666666667 0.33333333333333 0.75000000000000 137.327 > 81 88 Ba 0.91666666666667 0.33333333333333 0.75000000000000 137.327 > 81 89 Ba 0.16666666666667 0.58333333333333 0.75000000000000 137.327 > 81 90 Ba 0.41666666666667 0.58333333333333 0.75000000000000 137.327 > 81 91 Ba 0.66666666666667 0.58333333333333 0.75000000000000 137.327 > 81 92 Ba 0.91666666666667 0.58333333333333 0.75000000000000 137.327 > 81 93 Ba 0.16666666666667 0.83333333333333 0.75000000000000 137.327 > 81 94 Ba 0.41666666666667 0.83333333333333 0.75000000000000 137.327 > 81 95 Ba 0.66666666666667 0.83333333333333 0.75000000000000 137.327 > 81 96 Ba 0.91666666666667 0.83333333333333 0.75000000000000 137.327 > 81 97 Ce 0.00000000000000 0.00000000000000 0.00000000000000 140.116 > 97 98 Ce 0.25000000000000 0.00000000000000 0.00000000000000 140.116 > 97 99 Ce 0.50000000000000 0.00000000000000 0.00000000000000 140.116 > 97 100 Ce 0.75000000000000 0.00000000000000 0.00000000000000 140.116 > 97 101 Ce 0.00000000000000 0.25000000000000 0.00000000000000 140.116 > 97 102 Ce 0.25000000000000 0.25000000000000 0.00000000000000 140.116 > 97 103 Ce 0.50000000000000 0.25000000000000 0.00000000000000 140.116 > 97 104 Ce 0.75000000000000 0.25000000000000 0.00000000000000 140.116 > 97 105 Ce 0.00000000000000 0.50000000000000 0.00000000000000 140.116 > 97 106 Ce 0.25000000000000 0.50000000000000 0.00000000000000 140.116 > 97 107 Ce 0.50000000000000 0.50000000000000 0.00000000000000 140.116 > 97 108 Ce 0.75000000000000 0.50000000000000 0.00000000000000 140.116 > 97 109 Ce 0.00000000000000 0.75000000000000 0.00000000000000 140.116 > 97 110 Ce 0.25000000000000 0.75000000000000 0.00000000000000 140.116 > 97 111 Ce 0.50000000000000 0.75000000000000 0.00000000000000 140.116 > 97 112 Ce 0.75000000000000 0.75000000000000 0.00000000000000 140.116 > 97 113 Ce 0.00000000000000 0.00000000000000 0.50000000000000 140.116 > 113 114 Ce 0.25000000000000 0.00000000000000 0.50000000000000 140.116 > 113 115 Ce 0.50000000000000 0.00000000000000 0.50000000000000 140.116 > 113 116 Ce 0.75000000000000 0.00000000000000 0.50000000000000 140.116 > 113 117 Ce 0.00000000000000 0.25000000000000 0.50000000000000 140.116 > 113 118 Ce 0.25000000000000 0.25000000000000 0.50000000000000 140.116 > 113 119 Ce 0.50000000000000 0.25000000000000 0.50000000000000 140.116 > 113 120 Ce 0.75000000000000 0.25000000000000 0.50000000000000 140.116 > 113 121 Ce 0.00000000000000 0.50000000000000 0.50000000000000 140.116 > 113 122 Ce 0.25000000000000 0.50000000000000 0.50000000000000 140.116 > 113 123 Ce 0.50000000000000 0.50000000000000 0.50000000000000 140.116 > 113 124 Ce 0.75000000000000 0.50000000000000 0.50000000000000 140.116 > 113 125 Ce 0.00000000000000 0.75000000000000 0.50000000000000 140.116 > 113 126 Ce 0.25000000000000 0.75000000000000 0.50000000000000 140.116 > 113 127 Ce 0.50000000000000 0.75000000000000 0.50000000000000 140.116 > 113 128 Ce 0.75000000000000 0.75000000000000 0.50000000000000 140.116 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.6663457 0.0000000 0.0000000 0.0000000 11.6663457 0.0000000 0.0000000 0.0000000 12.1164477 -------------------------- Born effective charges -------------------------- 1 N -4.1091214 0.0000000 0.0000000 0.0000000 -4.1091214 0.0000000 0.0000000 0.0000000 -4.2853494 2 N -4.1091214 0.0000000 0.0000000 0.0000000 -4.1091214 0.0000000 0.0000000 0.0000000 -4.2853494 3 N -4.1091214 0.0000000 0.0000000 0.0000000 -4.1091214 0.0000000 0.0000000 0.0000000 -4.2853494 4 N -4.1091214 0.0000000 0.0000000 0.0000000 -4.1091214 0.0000000 0.0000000 0.0000000 -4.2853494 5 Ba 2.0059560 0.0000000 0.0000000 0.0000000 2.0059560 0.0000000 0.0000000 0.0000000 3.8419299 6 Ba 2.0059560 0.0000000 0.0000000 0.0000000 2.0059560 0.0000000 0.0000000 0.0000000 3.8419299 7 Ce 6.2122868 -0.0000000 0.0000000 0.0000000 6.2122868 0.0000000 0.0000000 0.0000000 4.7287689 8 Ce 6.2122868 -0.0000000 0.0000000 0.0000000 6.2122868 0.0000000 0.0000000 0.0000000 4.7287689 ---------------------------------------------------------------------------- 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[ 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] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000007 (yyz) 0.00000007 (yyz) 0.00000007 (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 2026-01-07 20:30:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:30:00]------------------------- 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 3.653295258837241 0.000000000000000 0.000000000000000 b -1.826647629418621 3.163846501678297 0.000000000000000 c 0.000000000000000 0.000000000000000 12.514363879999999 Atomic positions (fractional): 1 N 0.33333333333333 0.66666666666667 0.59574695501433 14.007 2 N 0.66666666666667 0.33333333333333 0.09574695501433 14.007 3 N 0.33333333333333 0.66666666666667 0.90425304498567 14.007 4 N 0.66666666666667 0.33333333333333 0.40425304498567 14.007 5 Ba 0.33333333333333 0.66666666666667 0.25000000000000 137.327 6 Ba 0.66666666666667 0.33333333333333 0.75000000000000 137.327 7 Ce 0.00000000000000 0.00000000000000 0.00000000000000 140.116 8 Ce 0.00000000000000 0.00000000000000 0.50000000000000 140.116 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.613181035348964 0.000000000000000 0.000000000000000 b -7.306590517674484 12.655386006713188 0.000000000000000 c 0.000000000000000 0.000000000000000 12.514363879999999 Atomic positions (fractional): 1 N 0.08333333333333 0.16666666666667 0.59574695501433 14.007 > 1 2 N 0.33333333333333 0.16666666666667 0.59574695501433 14.007 > 1 3 N 0.58333333333333 0.16666666666667 0.59574695501433 14.007 > 1 4 N 0.83333333333333 0.16666666666667 0.59574695501433 14.007 > 1 5 N 0.08333333333333 0.41666666666667 0.59574695501433 14.007 > 1 6 N 0.33333333333333 0.41666666666667 0.59574695501433 14.007 > 1 7 N 0.58333333333333 0.41666666666667 0.59574695501433 14.007 > 1 8 N 0.83333333333333 0.41666666666667 0.59574695501433 14.007 > 1 9 N 0.08333333333333 0.66666666666667 0.59574695501433 14.007 > 1 10 N 0.33333333333333 0.66666666666667 0.59574695501433 14.007 > 1 11 N 0.58333333333333 0.66666666666667 0.59574695501433 14.007 > 1 12 N 0.83333333333333 0.66666666666667 0.59574695501433 14.007 > 1 13 N 0.08333333333333 0.91666666666667 0.59574695501433 14.007 > 1 14 N 0.33333333333333 0.91666666666667 0.59574695501433 14.007 > 1 15 N 0.58333333333333 0.91666666666667 0.59574695501433 14.007 > 1 16 N 0.83333333333333 0.91666666666667 0.59574695501433 14.007 > 1 17 N 0.16666666666667 0.08333333333333 0.09574695501433 14.007 > 17 18 N 0.41666666666667 0.08333333333333 0.09574695501433 14.007 > 17 19 N 0.66666666666667 0.08333333333333 0.09574695501433 14.007 > 17 20 N 0.91666666666667 0.08333333333333 0.09574695501433 14.007 > 17 21 N 0.16666666666667 0.33333333333333 0.09574695501433 14.007 > 17 22 N 0.41666666666667 0.33333333333333 0.09574695501433 14.007 > 17 23 N 0.66666666666667 0.33333333333333 0.09574695501433 14.007 > 17 24 N 0.91666666666667 0.33333333333333 0.09574695501433 14.007 > 17 25 N 0.16666666666667 0.58333333333333 0.09574695501433 14.007 > 17 26 N 0.41666666666667 0.58333333333333 0.09574695501433 14.007 > 17 27 N 0.66666666666667 0.58333333333333 0.09574695501433 14.007 > 17 28 N 0.91666666666667 0.58333333333333 0.09574695501433 14.007 > 17 29 N 0.16666666666667 0.83333333333333 0.09574695501433 14.007 > 17 30 N 0.41666666666667 0.83333333333333 0.09574695501433 14.007 > 17 31 N 0.66666666666667 0.83333333333333 0.09574695501433 14.007 > 17 32 N 0.91666666666667 0.83333333333333 0.09574695501433 14.007 > 17 33 N 0.08333333333333 0.16666666666667 0.90425304498567 14.007 > 33 34 N 0.33333333333333 0.16666666666667 0.90425304498567 14.007 > 33 35 N 0.58333333333333 0.16666666666667 0.90425304498567 14.007 > 33 36 N 0.83333333333333 0.16666666666667 0.90425304498567 14.007 > 33 37 N 0.08333333333333 0.41666666666667 0.90425304498567 14.007 > 33 38 N 0.33333333333333 0.41666666666667 0.90425304498567 14.007 > 33 39 N 0.58333333333333 0.41666666666667 0.90425304498567 14.007 > 33 40 N 0.83333333333333 0.41666666666667 0.90425304498567 14.007 > 33 41 N 0.08333333333333 0.66666666666667 0.90425304498567 14.007 > 33 42 N 0.33333333333333 0.66666666666667 0.90425304498567 14.007 > 33 43 N 0.58333333333333 0.66666666666667 0.90425304498567 14.007 > 33 44 N 0.83333333333333 0.66666666666667 0.90425304498567 14.007 > 33 45 N 0.08333333333333 0.91666666666667 0.90425304498567 14.007 > 33 46 N 0.33333333333333 0.91666666666667 0.90425304498567 14.007 > 33 47 N 0.58333333333333 0.91666666666667 0.90425304498567 14.007 > 33 48 N 0.83333333333333 0.91666666666667 0.90425304498567 14.007 > 33 49 N 0.16666666666667 0.08333333333333 0.40425304498567 14.007 > 49 50 N 0.41666666666667 0.08333333333333 0.40425304498567 14.007 > 49 51 N 0.66666666666667 0.08333333333333 0.40425304498567 14.007 > 49 52 N 0.91666666666667 0.08333333333333 0.40425304498567 14.007 > 49 53 N 0.16666666666667 0.33333333333333 0.40425304498567 14.007 > 49 54 N 0.41666666666667 0.33333333333333 0.40425304498567 14.007 > 49 55 N 0.66666666666667 0.33333333333333 0.40425304498567 14.007 > 49 56 N 0.91666666666667 0.33333333333333 0.40425304498567 14.007 > 49 57 N 0.16666666666667 0.58333333333333 0.40425304498567 14.007 > 49 58 N 0.41666666666667 0.58333333333333 0.40425304498567 14.007 > 49 59 N 0.66666666666667 0.58333333333333 0.40425304498567 14.007 > 49 60 N 0.91666666666667 0.58333333333333 0.40425304498567 14.007 > 49 61 N 0.16666666666667 0.83333333333333 0.40425304498567 14.007 > 49 62 N 0.41666666666667 0.83333333333333 0.40425304498567 14.007 > 49 63 N 0.66666666666667 0.83333333333333 0.40425304498567 14.007 > 49 64 N 0.91666666666667 0.83333333333333 0.40425304498567 14.007 > 49 65 Ba 0.08333333333333 0.16666666666667 0.25000000000000 137.327 > 65 66 Ba 0.33333333333333 0.16666666666667 0.25000000000000 137.327 > 65 67 Ba 0.58333333333333 0.16666666666667 0.25000000000000 137.327 > 65 68 Ba 0.83333333333333 0.16666666666667 0.25000000000000 137.327 > 65 69 Ba 0.08333333333333 0.41666666666667 0.25000000000000 137.327 > 65 70 Ba 0.33333333333333 0.41666666666667 0.25000000000000 137.327 > 65 71 Ba 0.58333333333333 0.41666666666667 0.25000000000000 137.327 > 65 72 Ba 0.83333333333333 0.41666666666667 0.25000000000000 137.327 > 65 73 Ba 0.08333333333333 0.66666666666667 0.25000000000000 137.327 > 65 74 Ba 0.33333333333333 0.66666666666667 0.25000000000000 137.327 > 65 75 Ba 0.58333333333333 0.66666666666667 0.25000000000000 137.327 > 65 76 Ba 0.83333333333333 0.66666666666667 0.25000000000000 137.327 > 65 77 Ba 0.08333333333333 0.91666666666667 0.25000000000000 137.327 > 65 78 Ba 0.33333333333333 0.91666666666667 0.25000000000000 137.327 > 65 79 Ba 0.58333333333333 0.91666666666667 0.25000000000000 137.327 > 65 80 Ba 0.83333333333333 0.91666666666667 0.25000000000000 137.327 > 65 81 Ba 0.16666666666667 0.08333333333333 0.75000000000000 137.327 > 81 82 Ba 0.41666666666667 0.08333333333333 0.75000000000000 137.327 > 81 83 Ba 0.66666666666667 0.08333333333333 0.75000000000000 137.327 > 81 84 Ba 0.91666666666667 0.08333333333333 0.75000000000000 137.327 > 81 85 Ba 0.16666666666667 0.33333333333333 0.75000000000000 137.327 > 81 86 Ba 0.41666666666667 0.33333333333333 0.75000000000000 137.327 > 81 87 Ba 0.66666666666667 0.33333333333333 0.75000000000000 137.327 > 81 88 Ba 0.91666666666667 0.33333333333333 0.75000000000000 137.327 > 81 89 Ba 0.16666666666667 0.58333333333333 0.75000000000000 137.327 > 81 90 Ba 0.41666666666667 0.58333333333333 0.75000000000000 137.327 > 81 91 Ba 0.66666666666667 0.58333333333333 0.75000000000000 137.327 > 81 92 Ba 0.91666666666667 0.58333333333333 0.75000000000000 137.327 > 81 93 Ba 0.16666666666667 0.83333333333333 0.75000000000000 137.327 > 81 94 Ba 0.41666666666667 0.83333333333333 0.75000000000000 137.327 > 81 95 Ba 0.66666666666667 0.83333333333333 0.75000000000000 137.327 > 81 96 Ba 0.91666666666667 0.83333333333333 0.75000000000000 137.327 > 81 97 Ce 0.00000000000000 0.00000000000000 0.00000000000000 140.116 > 97 98 Ce 0.25000000000000 0.00000000000000 0.00000000000000 140.116 > 97 99 Ce 0.50000000000000 0.00000000000000 0.00000000000000 140.116 > 97 100 Ce 0.75000000000000 0.00000000000000 0.00000000000000 140.116 > 97 101 Ce 0.00000000000000 0.25000000000000 0.00000000000000 140.116 > 97 102 Ce 0.25000000000000 0.25000000000000 0.00000000000000 140.116 > 97 103 Ce 0.50000000000000 0.25000000000000 0.00000000000000 140.116 > 97 104 Ce 0.75000000000000 0.25000000000000 0.00000000000000 140.116 > 97 105 Ce 0.00000000000000 0.50000000000000 0.00000000000000 140.116 > 97 106 Ce 0.25000000000000 0.50000000000000 0.00000000000000 140.116 > 97 107 Ce 0.50000000000000 0.50000000000000 0.00000000000000 140.116 > 97 108 Ce 0.75000000000000 0.50000000000000 0.00000000000000 140.116 > 97 109 Ce 0.00000000000000 0.75000000000000 0.00000000000000 140.116 > 97 110 Ce 0.25000000000000 0.75000000000000 0.00000000000000 140.116 > 97 111 Ce 0.50000000000000 0.75000000000000 0.00000000000000 140.116 > 97 112 Ce 0.75000000000000 0.75000000000000 0.00000000000000 140.116 > 97 113 Ce 0.00000000000000 0.00000000000000 0.50000000000000 140.116 > 113 114 Ce 0.25000000000000 0.00000000000000 0.50000000000000 140.116 > 113 115 Ce 0.50000000000000 0.00000000000000 0.50000000000000 140.116 > 113 116 Ce 0.75000000000000 0.00000000000000 0.50000000000000 140.116 > 113 117 Ce 0.00000000000000 0.25000000000000 0.50000000000000 140.116 > 113 118 Ce 0.25000000000000 0.25000000000000 0.50000000000000 140.116 > 113 119 Ce 0.50000000000000 0.25000000000000 0.50000000000000 140.116 > 113 120 Ce 0.75000000000000 0.25000000000000 0.50000000000000 140.116 > 113 121 Ce 0.00000000000000 0.50000000000000 0.50000000000000 140.116 > 113 122 Ce 0.25000000000000 0.50000000000000 0.50000000000000 140.116 > 113 123 Ce 0.50000000000000 0.50000000000000 0.50000000000000 140.116 > 113 124 Ce 0.75000000000000 0.50000000000000 0.50000000000000 140.116 > 113 125 Ce 0.00000000000000 0.75000000000000 0.50000000000000 140.116 > 113 126 Ce 0.25000000000000 0.75000000000000 0.50000000000000 140.116 > 113 127 Ce 0.50000000000000 0.75000000000000 0.50000000000000 140.116 > 113 128 Ce 0.75000000000000 0.75000000000000 0.50000000000000 140.116 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 11.6663457 0.0000000 0.0000000 0.0000000 11.6663457 0.0000000 0.0000000 0.0000000 12.1164477 -------------------------- Born effective charges -------------------------- 1 N -4.1091214 0.0000000 0.0000000 0.0000000 -4.1091214 0.0000000 0.0000000 0.0000000 -4.2853494 2 N -4.1091214 0.0000000 0.0000000 0.0000000 -4.1091214 0.0000000 0.0000000 0.0000000 -4.2853494 3 N -4.1091214 0.0000000 0.0000000 0.0000000 -4.1091214 0.0000000 0.0000000 0.0000000 -4.2853494 4 N -4.1091214 0.0000000 0.0000000 0.0000000 -4.1091214 0.0000000 0.0000000 0.0000000 -4.2853494 5 Ba 2.0059560 0.0000000 0.0000000 0.0000000 2.0059560 0.0000000 0.0000000 0.0000000 3.8419299 6 Ba 2.0059560 0.0000000 0.0000000 0.0000000 2.0059560 0.0000000 0.0000000 0.0000000 3.8419299 7 Ce 6.2122868 -0.0000000 0.0000000 0.0000000 6.2122868 0.0000000 0.0000000 0.0000000 4.7287689 8 Ce 6.2122868 -0.0000000 0.0000000 0.0000000 6.2122868 0.0000000 0.0000000 0.0000000 4.7287689 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000007 (yyz) 0.00000007 (yyz) 0.00000007 (yzy) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 0.79, Number of G-points: 289, Lambda: 0.28 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: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-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 1.603 ( 0.000 0.000 0.000) 0.000 1.603 ( 0.000 0.000 0.000) 0.000 2.021 ( 0.000 0.000 0.000) 0.000 2.021 ( 0.000 0.000 0.000) 0.000 2.739 ( 0.000 0.000 0.000) 0.000 2.739 ( 0.000 0.000 0.000) 0.000 3.833 ( 0.000 0.000 0.000) 0.000 3.868 ( 0.000 0.000 0.000) 0.000 3.927 ( 0.000 0.000 0.000) 0.000 5.335 ( 0.000 0.000 0.000) 0.000 5.335 ( 0.000 0.000 0.000) 0.000 6.096 ( 0.000 0.000 0.000) 0.000 6.096 ( 0.000 0.000 0.000) 0.000 6.718 ( 0.000 0.000 0.000) 0.000 6.939 ( 0.000 0.000 0.000) 0.000 6.939 ( 0.000 0.000 0.000) 0.000 7.369 ( 0.000 0.000 0.000) 0.000 7.369 ( 0.000 0.000 0.000) 0.000 13.830 ( 0.000 0.000 0.000) 0.000 13.960 ( 0.000 0.000 0.000) 0.000 14.411 ( 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: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.448 ( 18.996 10.967 0.000) 21.935 0.511 ( 22.065 12.739 0.000) 25.478 1.037 ( 43.669 25.212 0.000) 50.424 1.750 ( 12.029 6.945 0.000) 13.890 1.926 ( 24.455 14.119 0.000) 28.238 2.042 ( 1.787 1.032 0.000) 2.063 2.103 ( 6.907 3.988 0.000) 7.976 2.770 ( 2.774 1.602 0.000) 3.204 2.911 ( 11.253 6.497 0.000) 12.993 3.794 ( -7.148 -4.127 0.000) 8.254 3.873 ( 0.625 0.361 0.000) 0.721 3.937 ( 8.612 4.972 0.000) 9.945 5.441 ( 9.144 5.280 0.000) 10.559 5.809 ( 33.478 19.328 0.000) 38.657 6.107 ( 0.872 0.504 0.000) 1.007 6.614 ( -5.775 -3.334 0.000) 6.669 6.941 ( 0.182 0.105 0.000) 0.211 7.066 ( 8.473 4.892 0.000) 9.784 7.316 ( -4.102 -2.369 0.000) 4.737 7.328 ( -3.573 -2.063 0.000) 4.126 13.334 ( -5.723 -3.304 0.000) 6.609 13.745 ( -18.038 -10.414 0.000) 20.829 13.796 ( -2.444 -1.411 0.000) 2.822 14.349 ( -4.749 -2.742 0.000) 5.483 ======================= Grid point 2 (3/90) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( 17.017 9.825 0.000) 19.650 0.998 ( 20.471 11.819 0.000) 23.638 1.946 ( 34.756 20.066 0.000) 40.133 2.096 ( 17.157 9.906 0.000) 19.811 2.097 ( 2.898 1.673 0.000) 3.346 2.313 ( 11.142 6.433 0.000) 12.866 2.510 ( 22.417 12.943 0.000) 25.885 2.863 ( 5.232 3.021 0.000) 6.041 3.288 ( 21.418 12.366 0.000) 24.732 3.740 ( 4.453 2.571 0.000) 5.142 3.910 ( 3.105 1.793 0.000) 3.585 4.182 ( 11.596 6.695 0.000) 13.390 5.731 ( 15.417 8.901 0.000) 17.802 6.132 ( 1.164 0.672 0.000) 1.344 6.356 ( 1.994 1.151 0.000) 2.302 6.707 ( 22.573 13.033 0.000) 26.065 6.950 ( 0.859 0.496 0.000) 0.992 7.210 ( -6.557 -3.786 0.000) 7.571 7.219 ( -3.469 -2.003 0.000) 4.005 7.292 ( 11.621 6.709 0.000) 13.418 13.046 ( -22.365 -12.912 0.000) 25.825 13.211 ( -25.954 -14.985 0.000) 29.970 13.752 ( -0.725 -0.418 0.000) 0.837 14.249 ( -2.747 -1.586 0.000) 3.172 ======================= Grid point 3 (4/90) ======================= q-point: ( 0.19 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.228 ( 15.422 8.904 0.000) 17.808 1.437 ( 17.753 10.250 0.000) 20.500 2.168 ( 3.169 1.830 0.000) 3.660 2.489 ( 11.991 6.923 0.000) 13.846 2.493 ( 17.117 9.882 0.000) 19.765 2.702 ( 23.654 13.657 0.000) 27.313 2.817 ( 4.817 2.781 0.000) 5.563 3.005 ( 7.127 4.115 0.000) 8.230 3.806 ( 18.954 10.943 0.000) 21.887 4.045 ( 20.641 11.917 0.000) 23.835 4.076 ( 15.208 8.780 0.000) 17.561 4.409 ( 7.252 4.187 0.000) 8.374 6.092 ( 14.854 8.576 0.000) 17.152 6.152 ( 0.363 0.209 0.000) 0.419 6.305 ( -2.400 -1.385 0.000) 2.771 7.003 ( 4.484 2.589 0.000) 5.178 7.038 ( -8.236 -4.755 0.000) 9.510 7.180 ( 16.219 9.364 0.000) 18.728 7.192 ( 1.595 0.921 0.000) 1.841 7.601 ( 14.865 8.582 0.000) 17.165 12.330 ( -36.785 -21.238 0.000) 42.476 12.577 ( -31.755 -18.334 0.000) 36.668 13.778 ( 2.764 1.596 0.000) 3.191 14.242 ( 1.736 1.003 0.000) 2.005 ======================= Grid point 4 (5/90) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.566 ( 14.262 8.234 0.000) 16.468 1.800 ( 13.997 8.081 0.000) 16.163 2.238 ( 2.976 1.718 0.000) 3.437 2.702 ( 7.844 4.529 0.000) 9.057 2.827 ( -2.046 -1.181 0.000) 2.363 2.860 ( 14.838 8.567 0.000) 17.133 3.182 ( 8.200 4.734 0.000) 9.468 3.199 ( 19.404 11.203 0.000) 22.405 4.073 ( 8.729 5.039 0.000) 10.079 4.485 ( -0.021 -0.012 0.000) 0.024 4.536 ( 18.972 10.954 0.000) 21.907 4.610 ( 25.780 14.884 0.000) 29.769 6.138 ( -1.785 -1.031 0.000) 2.062 6.285 ( 0.961 0.555 0.000) 1.110 6.363 ( 8.965 5.176 0.000) 10.352 6.850 ( -7.859 -4.537 0.000) 9.075 7.173 ( 9.957 5.748 0.000) 11.497 7.299 ( 7.580 4.376 0.000) 8.753 7.507 ( 13.777 7.954 0.000) 15.908 7.954 ( 16.470 9.509 0.000) 19.018 11.434 ( -41.472 -23.944 0.000) 47.888 11.770 ( -37.625 -21.723 0.000) 43.446 13.848 ( 2.508 1.448 0.000) 2.896 14.303 ( 3.117 1.800 0.000) 3.599 ======================= Grid point 5 (6/90) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.875 ( 12.560 7.251 0.000) 14.503 2.067 ( 9.201 5.312 0.000) 10.625 2.306 ( 3.208 1.852 0.000) 3.705 2.774 ( -1.928 -1.113 0.000) 2.227 2.862 ( 6.266 3.618 0.000) 7.236 3.165 ( 11.792 6.808 0.000) 13.616 3.370 ( 8.056 4.651 0.000) 9.303 3.589 ( 14.786 8.537 0.000) 17.073 4.262 ( 7.770 4.486 0.000) 8.971 4.400 ( -6.474 -3.738 0.000) 7.476 4.859 ( 8.555 4.940 0.000) 9.879 5.133 ( 19.222 11.098 0.000) 22.196 6.066 ( -4.389 -2.534 0.000) 5.068 6.366 ( 6.344 3.663 0.000) 7.325 6.539 ( 7.339 4.237 0.000) 8.475 6.695 ( -5.623 -3.247 0.000) 6.493 7.403 ( 8.906 5.142 0.000) 10.284 7.512 ( 10.123 5.844 0.000) 11.689 7.829 ( 14.285 8.248 0.000) 16.495 8.373 ( 20.378 11.765 0.000) 23.531 10.448 ( -44.282 -25.566 0.000) 51.132 10.940 ( -33.486 -19.333 0.000) 38.667 13.861 ( -1.746 -1.008 0.000) 2.016 14.368 ( 2.357 1.361 0.000) 2.721 ======================= Grid point 6 (7/90) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.121 ( 8.539 4.930 0.000) 9.860 2.213 ( 3.793 2.190 0.000) 4.379 2.392 ( 4.194 2.422 0.000) 4.843 2.764 ( 1.495 0.863 0.000) 1.727 2.988 ( 4.667 2.694 0.000) 5.389 3.396 ( 8.391 4.845 0.000) 9.689 3.538 ( 6.418 3.705 0.000) 7.410 3.876 ( 10.407 6.008 0.000) 12.017 4.216 ( -9.066 -5.234 0.000) 10.468 4.418 ( 5.635 3.253 0.000) 6.507 4.950 ( 0.616 0.356 0.000) 0.712 5.468 ( 9.987 5.766 0.000) 11.532 5.953 ( -5.069 -2.926 0.000) 5.853 6.553 ( 8.989 5.190 0.000) 10.380 6.594 ( -3.333 -1.925 0.000) 3.849 6.720 ( 8.503 4.909 0.000) 9.818 7.546 ( 3.419 1.974 0.000) 3.948 7.705 ( 5.608 3.238 0.000) 6.475 8.136 ( 12.058 6.962 0.000) 13.923 8.862 ( 21.434 12.375 0.000) 24.750 9.484 ( -38.169 -22.037 0.000) 44.074 10.299 ( -21.810 -12.592 0.000) 25.184 13.768 ( -5.974 -3.449 0.000) 6.898 14.406 ( 1.003 0.579 0.000) 1.158 ======================= Grid point 7 (8/90) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.251 ( 2.995 1.729 0.000) 3.458 2.264 ( 1.144 0.661 0.000) 1.321 2.476 ( 2.763 1.595 0.000) 3.190 2.841 ( 4.451 2.570 0.000) 5.139 3.069 ( 2.381 1.375 0.000) 2.749 3.543 ( 4.457 2.573 0.000) 5.147 3.653 ( 3.518 2.031 0.000) 4.063 4.018 ( -7.448 -4.300 0.000) 8.600 4.062 ( 5.863 3.385 0.000) 6.770 4.512 ( 2.599 1.501 0.000) 3.001 4.937 ( -1.054 -0.609 0.000) 1.217 5.597 ( 2.009 1.160 0.000) 2.319 5.855 ( -3.178 -1.835 0.000) 3.669 6.538 ( -1.632 -0.942 0.000) 1.884 6.732 ( 6.001 3.464 0.000) 6.929 6.908 ( 7.249 4.185 0.000) 8.370 7.567 ( -0.942 -0.544 0.000) 1.088 7.748 ( -1.130 -0.653 0.000) 1.305 8.356 ( 6.773 3.910 0.000) 7.821 8.799 ( -20.514 -11.844 0.000) 23.688 9.290 ( 14.632 8.448 0.000) 16.895 9.961 ( -8.341 -4.816 0.000) 9.631 13.622 ( -5.801 -3.349 0.000) 6.698 14.418 ( 0.143 0.083 0.000) 0.166 ======================= Grid point 8 (9/90) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.277 ( 0.000 0.000 0.000) 0.000 2.280 ( 0.000 0.000 0.000) 0.000 2.509 ( 0.000 0.000 0.000) 0.000 2.906 ( 0.000 0.000 0.000) 0.000 3.096 ( 0.000 0.000 0.000) 0.000 3.595 ( 0.000 0.000 0.000) 0.000 3.693 ( 0.000 0.000 0.000) 0.000 3.923 ( 0.000 0.000 0.000) 0.000 4.132 ( 0.000 0.000 0.000) 0.000 4.540 ( 0.000 0.000 0.000) 0.000 4.923 ( 0.000 0.000 0.000) 0.000 5.609 ( 0.000 0.000 0.000) 0.000 5.818 ( 0.000 0.000 0.000) 0.000 6.519 ( 0.000 0.000 0.000) 0.000 6.803 ( 0.000 0.000 0.000) 0.000 7.002 ( 0.000 0.000 0.000) 0.000 7.546 ( 0.000 0.000 0.000) 0.000 7.721 ( 0.000 0.000 0.000) 0.000 8.434 ( 0.000 0.000 0.000) 0.000 8.566 ( 0.000 0.000 0.000) 0.000 9.467 ( 0.000 0.000 0.000) 0.000 9.875 ( 0.000 0.000 0.000) 0.000 13.549 ( 0.000 0.000 0.000) 0.000 14.418 ( 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: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.754 ( 10.131 17.547 0.000) 20.262 0.885 ( 12.707 22.010 0.000) 25.415 1.712 ( 21.015 36.399 0.000) 42.030 2.001 ( 9.937 17.212 0.000) 19.874 2.111 ( 3.284 5.688 0.000) 6.568 2.223 ( 4.794 8.303 0.000) 9.587 2.357 ( 14.443 25.017 0.000) 28.887 2.839 ( 3.052 5.287 0.000) 6.105 3.160 ( 10.776 18.665 0.000) 21.553 3.728 ( 0.154 0.267 0.000) 0.308 3.893 ( 1.137 1.970 0.000) 2.274 4.110 ( 6.638 11.498 0.000) 13.277 5.633 ( 7.891 13.667 0.000) 15.781 6.128 ( 0.882 1.528 0.000) 1.764 6.380 ( 17.989 31.158 0.000) 35.978 6.520 ( -2.496 -4.324 0.000) 4.993 6.980 ( 2.388 4.137 0.000) 4.777 7.205 ( 5.034 8.720 0.000) 10.069 7.239 ( -2.750 -4.763 0.000) 5.499 7.251 ( -3.088 -5.348 0.000) 6.175 13.184 ( -7.676 -13.295 0.000) 15.352 13.355 ( -15.932 -27.594 0.000) 31.863 13.758 ( -1.035 -1.793 0.000) 2.071 14.263 ( -2.791 -4.833 0.000) 5.581 ======================= Grid point 19 (11/90) ======================= q-point: ( 0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( 12.037 13.927 0.000) 18.408 1.321 ( 13.540 19.262 0.000) 23.545 2.155 ( 4.377 6.207 0.000) 7.595 2.379 ( 8.713 12.679 0.000) 15.384 2.380 ( 12.885 18.001 0.000) 22.137 2.487 ( 19.374 17.555 0.000) 26.144 2.745 ( 8.441 8.367 0.000) 11.885 2.973 ( 4.663 7.997 0.000) 9.257 3.629 ( 18.847 21.646 0.000) 28.701 3.897 ( 12.233 14.415 0.000) 18.906 3.970 ( 5.317 4.438 0.000) 6.926 4.340 ( 7.249 8.300 0.000) 11.020 5.944 ( 12.023 11.716 0.000) 16.787 6.160 ( 0.515 2.060 0.000) 2.123 6.436 ( -5.879 6.605 0.000) 8.842 6.859 ( 12.868 3.916 0.000) 13.450 7.120 ( -6.169 -4.460 0.000) 7.613 7.145 ( 5.698 16.690 0.000) 17.636 7.170 ( -0.041 -2.895 0.000) 2.895 7.426 ( 12.616 6.615 0.000) 14.245 12.674 ( -28.701 -25.393 0.000) 38.322 12.797 ( -18.668 -25.460 0.000) 31.571 13.750 ( 1.249 0.371 0.000) 1.303 14.201 ( 0.603 -3.001 0.000) 3.061 ======================= Grid point 20 (12/90) ======================= q-point: ( 0.19 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( 12.238 11.921 0.000) 17.084 1.713 ( 11.171 16.766 0.000) 20.147 2.257 ( 0.887 7.228 0.000) 7.282 2.592 ( 9.075 3.692 0.000) 9.797 2.763 ( 10.109 15.132 0.000) 18.198 2.838 ( 1.582 1.260 0.000) 2.023 3.000 ( 18.082 15.418 0.000) 23.763 3.151 ( 5.476 10.510 0.000) 11.851 4.022 ( 5.946 10.768 0.000) 12.301 4.319 ( 24.434 14.950 0.000) 28.645 4.352 ( 18.221 18.228 0.000) 25.773 4.479 ( 2.169 2.322 0.000) 3.177 6.177 ( -1.165 2.215 0.000) 2.503 6.200 ( 7.245 3.975 0.000) 8.264 6.470 ( -2.815 15.821 0.000) 16.070 6.960 ( -8.426 -2.166 0.000) 8.700 7.036 ( 8.777 1.114 0.000) 8.848 7.207 ( 6.071 0.552 0.000) 6.096 7.426 ( 8.492 14.672 0.000) 16.953 7.754 ( 16.870 7.423 0.000) 18.431 11.866 ( -35.598 -25.267 0.000) 43.653 12.103 ( -29.950 -29.042 0.000) 41.719 13.798 ( 3.313 0.087 0.000) 3.314 14.217 ( 4.530 -3.547 0.000) 5.753 ======================= Grid point 21 (13/90) ======================= q-point: ( 0.25 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.754 ( 11.688 10.576 0.000) 15.763 2.026 ( 7.420 14.189 0.000) 16.012 2.336 ( -0.304 8.049 0.000) 8.055 2.772 ( 8.150 2.940 0.000) 8.664 2.784 ( -1.541 -2.658 0.000) 3.072 3.118 ( 8.309 16.781 0.000) 18.726 3.333 ( 6.373 10.349 0.000) 12.154 3.432 ( 14.001 11.793 0.000) 18.305 4.205 ( 5.533 7.869 0.000) 9.619 4.456 ( -3.986 -2.873 0.000) 4.914 4.778 ( 11.572 13.049 0.000) 17.441 4.871 ( 22.658 10.858 0.000) 25.125 6.165 ( -3.350 3.600 0.000) 4.917 6.313 ( 3.908 3.880 0.000) 5.507 6.606 ( -1.484 16.822 0.000) 16.888 6.797 ( -9.185 0.118 0.000) 9.186 7.223 ( 12.559 -0.717 0.000) 12.580 7.382 ( 10.906 4.048 0.000) 11.633 7.733 ( 10.412 14.104 0.000) 17.531 8.151 ( 19.155 11.069 0.000) 22.123 10.959 ( -42.352 -23.694 0.000) 48.529 11.270 ( -31.751 -28.113 0.000) 42.408 13.834 ( 1.857 -2.948 0.000) 3.484 14.267 ( 6.105 -5.429 0.000) 8.170 ======================= Grid point 22 (14/90) ======================= q-point: ( 0.31 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.035 ( 9.413 8.826 0.000) 12.904 2.242 ( 2.439 12.148 0.000) 12.390 2.411 ( -0.129 8.237 0.000) 8.238 2.745 ( 0.195 -1.594 0.000) 1.606 2.926 ( 6.148 3.319 0.000) 6.987 3.390 ( 4.734 15.483 0.000) 16.191 3.528 ( 4.178 10.869 0.000) 11.645 3.750 ( 11.595 7.855 0.000) 14.005 4.307 ( -7.791 -5.666 0.000) 9.634 4.363 ( 5.062 5.270 0.000) 7.307 4.984 ( 1.083 7.791 0.000) 7.866 5.272 ( 15.707 3.425 0.000) 16.076 6.148 ( -5.869 9.436 0.000) 11.112 6.456 ( 7.438 5.287 0.000) 9.125 6.651 ( -7.945 0.006 0.000) 7.945 6.749 ( 0.075 15.321 0.000) 15.321 7.420 ( 11.032 -2.084 0.000) 11.227 7.616 ( 9.646 5.065 0.000) 10.895 8.039 ( 9.877 11.682 0.000) 15.298 8.621 ( 21.012 13.171 0.000) 24.799 9.975 ( -44.013 -22.405 0.000) 49.388 10.536 ( -24.542 -20.628 0.000) 32.060 13.790 ( -1.975 -5.828 0.000) 6.154 14.310 ( 5.984 -7.210 0.000) 9.370 ======================= Grid point 23 (15/90) ======================= q-point: ( 0.38 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.227 ( 4.147 5.669 0.000) 7.024 2.353 ( -2.706 11.736 0.000) 12.044 2.493 ( 0.381 7.161 0.000) 7.172 2.778 ( 4.352 0.567 0.000) 4.388 3.041 ( 3.419 2.960 0.000) 4.522 3.582 ( 0.859 13.636 0.000) 13.663 3.682 ( 1.284 10.285 0.000) 10.365 3.981 ( 7.898 4.958 0.000) 9.325 4.104 ( -8.335 -5.986 0.000) 10.261 4.473 ( 3.487 2.020 0.000) 4.030 5.014 ( -4.131 6.022 0.000) 7.303 5.486 ( 8.593 -0.660 0.000) 8.619 6.146 ( -11.115 18.338 0.000) 21.443 6.531 ( -3.845 -3.367 0.000) 5.111 6.641 ( 7.918 3.697 0.000) 8.739 6.911 ( 2.107 12.848 0.000) 13.019 7.534 ( 4.449 -1.902 0.000) 4.838 7.762 ( 1.631 3.557 0.000) 3.913 8.283 ( 7.375 7.111 0.000) 10.245 9.088 ( 18.664 9.832 0.000) 21.096 9.104 ( -32.183 -16.944 0.000) 36.371 10.056 ( -12.501 -11.524 0.000) 17.002 13.668 ( -4.533 -5.916 0.000) 7.453 14.329 ( 5.323 -8.268 0.000) 9.833 ======================= Grid point 24 (16/90) ======================= q-point: ( 0.44 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.297 ( -0.175 2.982 0.000) 2.987 2.396 ( -5.638 11.856 0.000) 13.129 2.549 ( -1.347 5.368 0.000) 5.535 2.870 ( 4.010 0.165 0.000) 4.014 3.099 ( 0.596 1.849 0.000) 1.943 3.684 ( -3.478 11.305 0.000) 11.828 3.767 ( -2.511 8.787 0.000) 9.139 3.942 ( -3.911 -3.219 0.000) 5.066 4.111 ( 2.960 1.969 0.000) 3.555 4.522 ( 1.609 -0.683 0.000) 1.748 4.997 ( -4.469 6.374 0.000) 7.785 5.581 ( 3.389 -0.619 0.000) 3.445 6.115 ( -16.619 24.895 0.000) 29.933 6.467 ( 1.849 -6.072 0.000) 6.347 6.767 ( 3.878 0.194 0.000) 3.882 7.045 ( -0.028 8.528 0.000) 8.528 7.551 ( -0.107 -0.484 0.000) 0.496 7.767 ( -3.500 3.890 0.000) 5.232 8.419 ( 2.760 2.350 0.000) 3.625 8.612 ( -10.142 -7.673 0.000) 12.717 9.394 ( 8.960 1.599 0.000) 9.102 9.863 ( -1.811 -5.062 0.000) 5.376 13.557 ( -2.380 -2.761 0.000) 3.645 14.333 ( 4.983 -8.587 0.000) 9.928 ======================= Grid point 35 (17/90) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.390 ( 8.673 15.022 0.000) 17.346 1.710 ( 11.131 19.280 0.000) 22.262 2.300 ( 4.580 7.933 0.000) 9.160 2.517 ( 3.346 5.796 0.000) 6.692 2.768 ( 11.767 20.382 0.000) 23.535 2.818 ( 0.005 0.009 0.000) 0.010 2.915 ( 12.182 21.099 0.000) 24.363 3.164 ( 6.302 10.916 0.000) 12.605 4.084 ( 4.462 7.729 0.000) 8.925 4.115 ( 14.822 25.672 0.000) 29.644 4.285 ( 13.204 22.871 0.000) 26.409 4.470 ( 2.340 4.053 0.000) 4.680 6.155 ( 5.256 9.104 0.000) 10.512 6.200 ( 0.923 1.598 0.000) 1.846 6.615 ( 6.259 10.841 0.000) 12.518 6.943 ( 2.546 4.410 0.000) 5.092 7.062 ( -0.994 -1.722 0.000) 1.988 7.120 ( -0.452 -0.783 0.000) 0.904 7.487 ( 9.639 16.695 0.000) 19.278 7.577 ( 6.097 10.560 0.000) 12.194 12.068 ( -19.885 -34.441 0.000) 39.769 12.212 ( -19.827 -34.341 0.000) 39.653 13.765 ( 0.545 0.944 0.000) 1.090 14.146 ( -1.331 -2.306 0.000) 2.663 ======================= Grid point 36 (18/90) ======================= q-point: ( 0.19 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.689 ( 9.669 13.320 0.000) 16.460 2.061 ( 8.213 17.634 0.000) 19.453 2.442 ( 0.447 11.093 0.000) 11.102 2.652 ( 8.002 2.813 0.000) 8.482 2.783 ( -1.573 -2.767 0.000) 3.183 3.160 ( 9.764 20.577 0.000) 22.776 3.288 ( 10.900 13.681 0.000) 17.492 3.397 ( 7.002 13.572 0.000) 15.272 4.234 ( 2.711 10.511 0.000) 10.855 4.482 ( -2.015 -2.193 0.000) 2.979 4.624 ( 19.088 15.233 0.000) 24.421 4.724 ( 12.541 18.332 0.000) 22.211 6.213 ( -0.537 0.406 0.000) 0.673 6.308 ( 3.586 7.079 0.000) 7.936 6.816 ( 0.356 17.129 0.000) 17.133 7.001 ( -8.997 7.269 0.000) 11.566 7.034 ( 6.712 -1.099 0.000) 6.801 7.215 ( 11.342 0.440 0.000) 11.351 7.754 ( 4.828 17.558 0.000) 18.209 7.931 ( 19.302 12.075 0.000) 22.768 11.347 ( -29.309 -27.055 0.000) 39.887 11.452 ( -26.248 -36.251 0.000) 44.756 13.774 ( 0.983 -2.505 0.000) 2.691 14.113 ( 2.561 -6.577 0.000) 7.058 ======================= Grid point 37 (19/90) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.977 ( 9.204 11.785 0.000) 14.954 2.332 ( 4.146 15.899 0.000) 16.431 2.536 ( -2.154 11.665 0.000) 11.862 2.730 ( -0.959 -2.683 0.000) 2.849 2.836 ( 8.828 4.015 0.000) 9.698 3.496 ( 5.392 20.712 0.000) 21.403 3.550 ( 6.752 10.176 0.000) 12.213 3.672 ( 8.821 13.218 0.000) 15.891 4.369 ( -6.033 -5.960 0.000) 8.480 4.371 ( 1.898 8.635 0.000) 8.841 5.033 ( 5.394 12.146 0.000) 13.290 5.041 ( 16.424 7.098 0.000) 17.892 6.206 ( 1.017 -1.641 0.000) 1.931 6.431 ( 2.848 7.797 0.000) 8.301 6.910 ( -12.202 11.352 0.000) 16.666 6.961 ( -3.173 17.111 0.000) 17.403 7.176 ( 12.492 -2.925 0.000) 12.830 7.476 ( 13.539 6.776 0.000) 15.140 8.019 ( 7.321 13.820 0.000) 15.639 8.411 ( 19.751 15.473 0.000) 25.090 10.473 ( -39.487 -27.792 0.000) 48.287 10.723 ( -23.430 -24.308 0.000) 33.762 13.741 ( -0.051 -5.994 0.000) 5.994 14.099 ( 5.949 -11.125 0.000) 12.616 ======================= Grid point 38 (20/90) ======================= q-point: ( 0.31 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.217 ( 5.818 9.400 0.000) 11.055 2.518 ( 0.459 13.970 0.000) 13.978 2.606 ( -3.094 11.644 0.000) 12.048 2.716 ( 2.239 -1.369 0.000) 2.624 3.010 ( 5.384 5.564 0.000) 7.743 3.738 ( 4.813 7.862 0.000) 9.218 3.749 ( 0.552 20.045 0.000) 20.053 3.933 ( 6.580 12.232 0.000) 13.889 4.179 ( -7.895 -7.076 0.000) 10.602 4.461 ( 0.817 4.693 0.000) 4.764 5.155 ( -2.276 8.762 0.000) 9.053 5.325 ( 11.209 2.887 0.000) 11.575 6.227 ( 4.856 -4.349 0.000) 6.519 6.572 ( 4.987 6.629 0.000) 8.295 6.814 ( -14.504 15.764 0.000) 21.421 7.064 ( -2.497 14.473 0.000) 14.687 7.370 ( 11.612 -1.938 0.000) 11.773 7.758 ( 7.423 11.651 0.000) 13.815 8.253 ( 5.987 9.562 0.000) 11.281 8.876 ( 17.828 11.851 0.000) 21.408 9.535 ( -38.473 -23.049 0.000) 44.849 10.176 ( -17.300 -14.469 0.000) 22.553 13.659 ( -1.878 -6.410 0.000) 6.679 14.093 ( 7.950 -14.360 0.000) 16.414 ======================= Grid point 39 (21/90) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.342 ( 0.213 5.859 0.000) 5.862 2.627 ( -1.965 10.705 0.000) 10.884 2.658 ( -5.110 12.749 0.000) 13.735 2.785 ( 5.623 -0.032 0.000) 5.623 3.120 ( 1.017 5.564 0.000) 5.656 3.864 ( 2.320 4.959 0.000) 5.475 3.906 ( -3.997 16.973 0.000) 17.438 3.989 ( -6.554 -4.096 0.000) 7.728 4.129 ( 1.667 12.425 0.000) 12.536 4.490 ( 0.231 -0.204 0.000) 0.308 5.166 ( -5.328 8.314 0.000) 9.874 5.492 ( 6.469 0.700 0.000) 6.507 6.274 ( 7.001 -7.547 0.000) 10.294 6.706 ( 4.106 3.390 0.000) 5.324 6.735 ( -16.469 22.402 0.000) 27.804 7.160 ( -1.425 10.884 0.000) 10.977 7.505 ( 5.405 -0.627 0.000) 5.442 7.934 ( -3.478 17.231 0.000) 17.579 8.403 ( 3.003 5.093 0.000) 5.913 8.784 ( -24.239 -15.927 0.000) 29.003 9.221 ( 12.907 2.981 0.000) 13.246 9.862 ( -6.708 -7.875 0.000) 10.345 13.569 ( -2.424 -3.437 0.000) 4.206 14.087 ( 8.924 -15.958 0.000) 18.284 ======================= Grid point 40 (22/90) ======================= q-point: ( 0.44 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.367 ( -2.344 4.060 0.000) 4.689 2.663 ( -3.076 5.328 0.000) 6.153 2.678 ( -8.901 15.417 0.000) 17.802 2.846 ( 1.494 -2.588 0.000) 2.988 3.156 ( -2.511 4.349 0.000) 5.022 3.893 ( 1.032 -1.787 0.000) 2.064 3.909 ( -1.314 2.275 0.000) 2.628 3.967 ( -9.580 16.594 0.000) 19.161 4.211 ( -6.276 10.871 0.000) 12.552 4.485 ( 1.656 -2.869 0.000) 3.313 5.159 ( -5.112 8.854 0.000) 10.223 5.554 ( 1.430 -2.477 0.000) 2.860 6.299 ( 5.804 -10.053 0.000) 11.608 6.703 ( -16.153 27.978 0.000) 32.306 6.760 ( 0.002 -0.003 0.000) 0.003 7.206 ( -4.130 7.153 0.000) 8.260 7.546 ( 0.367 -0.636 0.000) 0.734 7.991 ( -12.493 21.638 0.000) 24.986 8.454 ( -0.927 1.605 0.000) 1.853 8.479 ( 3.384 -5.862 0.000) 6.768 9.350 ( 3.326 -5.761 0.000) 6.652 9.771 ( 2.173 -3.763 0.000) 4.345 13.528 ( 0.037 -0.064 0.000) 0.074 14.085 ( 9.399 -16.280 0.000) 18.798 ======================= Grid point 53 (23/90) ======================= q-point: ( 0.19 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.956 ( 7.819 13.543 0.000) 15.638 2.381 ( 8.154 14.124 0.000) 16.309 2.675 ( 6.248 10.821 0.000) 12.495 2.720 ( 3.305 5.724 0.000) 6.610 2.725 ( -1.637 -2.835 0.000) 3.274 3.532 ( 6.166 10.680 0.000) 12.332 3.561 ( 11.158 19.327 0.000) 22.317 3.672 ( 8.190 14.185 0.000) 16.380 4.392 ( -3.897 -6.749 0.000) 7.793 4.420 ( 4.528 7.843 0.000) 9.057 4.914 ( 8.215 14.228 0.000) 16.429 5.042 ( 7.654 13.257 0.000) 15.308 6.178 ( -2.053 -3.556 0.000) 4.106 6.466 ( 4.746 8.221 0.000) 9.493 7.029 ( 1.028 1.780 0.000) 2.055 7.092 ( 6.018 10.424 0.000) 12.037 7.141 ( 0.452 0.783 0.000) 0.905 7.334 ( 9.644 16.704 0.000) 19.288 8.041 ( 6.873 11.904 0.000) 13.745 8.296 ( 13.299 23.035 0.000) 26.598 10.668 ( -23.816 -41.251 0.000) 47.632 10.834 ( -14.900 -25.808 0.000) 29.801 13.706 ( -2.357 -4.083 0.000) 4.715 13.975 ( -4.037 -6.992 0.000) 8.073 ======================= Grid point 54 (24/90) ======================= q-point: ( 0.25 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.212 ( 6.985 11.849 0.000) 13.754 2.598 ( 3.333 9.466 0.000) 10.035 2.680 ( -0.277 -2.329 0.000) 2.346 2.795 ( -2.151 14.833 0.000) 14.988 2.946 ( 10.130 7.202 0.000) 12.430 3.706 ( 4.852 5.694 0.000) 7.481 3.902 ( 5.757 19.177 0.000) 20.022 3.949 ( 7.711 13.803 0.000) 15.811 4.231 ( -6.075 -7.203 0.000) 9.423 4.535 ( -0.112 7.833 0.000) 7.833 5.183 ( 10.154 7.795 0.000) 12.801 5.232 ( 2.560 7.429 0.000) 7.858 6.100 ( 0.413 -7.791 0.000) 7.802 6.613 ( 1.648 10.342 0.000) 10.472 7.107 ( -6.000 5.195 0.000) 7.937 7.121 ( 8.026 -0.255 0.000) 8.030 7.252 ( 1.960 10.254 0.000) 10.440 7.746 ( 13.074 21.804 0.000) 25.423 8.256 ( 5.435 10.141 0.000) 11.506 8.736 ( 13.815 15.865 0.000) 21.037 9.837 ( -28.253 -34.600 0.000) 44.670 10.359 ( -17.317 -13.853 0.000) 22.176 13.626 ( -1.414 -4.836 0.000) 5.038 13.849 ( 1.449 -13.692 0.000) 13.768 ======================= Grid point 55 (25/90) ======================= q-point: ( 0.31 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.399 ( 1.868 8.846 0.000) 9.041 2.691 ( 4.174 -1.133 0.000) 4.325 2.697 ( 0.737 4.899 0.000) 4.954 2.906 ( -4.004 16.941 0.000) 17.408 3.158 ( 4.547 9.306 0.000) 10.358 3.814 ( 4.189 0.748 0.000) 4.255 4.002 ( -4.965 -5.842 0.000) 7.667 4.187 ( -2.095 18.909 0.000) 19.025 4.196 ( 6.503 11.102 0.000) 12.866 4.573 ( -4.686 8.283 0.000) 9.516 5.293 ( -1.443 4.306 0.000) 4.542 5.392 ( 7.089 3.638 0.000) 7.968 6.060 ( 5.692 -10.612 0.000) 12.042 6.730 ( 0.354 9.671 0.000) 9.677 7.067 ( -5.660 7.886 0.000) 9.707 7.245 ( 3.834 3.178 0.000) 4.980 7.391 ( 5.715 4.417 0.000) 7.223 8.147 ( 5.199 24.576 0.000) 25.120 8.416 ( 3.006 7.160 0.000) 7.765 9.049 ( 10.586 4.770 0.000) 11.611 9.077 ( -26.480 -20.216 0.000) 33.315 9.981 ( -15.138 -5.857 0.000) 16.232 13.570 ( -1.063 -2.118 0.000) 2.369 13.759 ( 6.961 -18.959 0.000) 20.196 ======================= Grid point 56 (26/90) ======================= q-point: ( 0.38 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.456 ( -2.360 5.643 0.000) 6.116 2.735 ( -0.556 2.740 0.000) 2.795 2.773 ( 4.590 -1.296 0.000) 4.770 2.976 ( -7.160 16.117 0.000) 17.636 3.274 ( -2.202 9.791 0.000) 10.036 3.866 ( 3.418 -3.417 0.000) 4.833 3.869 ( -2.036 -5.014 0.000) 5.412 4.307 ( -7.783 20.123 0.000) 21.576 4.377 ( 5.614 3.223 0.000) 6.473 4.544 ( -10.505 13.206 0.000) 16.875 5.294 ( -2.317 3.487 0.000) 4.186 5.491 ( 3.214 -1.007 0.000) 3.369 6.072 ( 7.713 -11.621 0.000) 13.947 6.804 ( -1.771 7.178 0.000) 7.393 7.072 ( -5.459 11.211 0.000) 12.469 7.311 ( -0.632 4.527 0.000) 4.571 7.501 ( 4.045 -0.651 0.000) 4.097 8.318 ( 1.542 -4.461 0.000) 4.720 8.497 ( -0.436 4.764 0.000) 4.784 8.663 ( -22.720 27.068 0.000) 35.340 9.196 ( 7.105 -5.222 0.000) 8.817 9.748 ( -5.518 -3.675 0.000) 6.630 13.546 ( -1.209 1.041 0.000) 1.595 13.713 ( 10.968 -21.306 0.000) 23.963 ======================= Grid point 70 (27/90) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.433 ( 5.764 9.983 0.000) 11.528 2.643 ( -0.656 -1.136 0.000) 1.312 2.713 ( 1.848 3.200 0.000) 3.695 3.096 ( 7.155 12.394 0.000) 14.311 3.104 ( 5.894 10.209 0.000) 11.789 3.781 ( 1.119 1.938 0.000) 2.238 4.015 ( -4.457 -7.720 0.000) 8.915 4.180 ( 5.126 8.879 0.000) 10.253 4.312 ( 8.851 15.331 0.000) 17.702 4.684 ( 4.315 7.474 0.000) 8.630 5.317 ( 0.790 1.368 0.000) 1.579 5.344 ( 4.473 7.748 0.000) 8.946 5.943 ( -4.183 -7.245 0.000) 8.366 6.816 ( 5.370 9.301 0.000) 10.740 7.145 ( 0.444 0.770 0.000) 0.889 7.155 ( 2.334 4.043 0.000) 4.668 7.400 ( 2.834 4.908 0.000) 5.668 8.221 ( 11.887 20.589 0.000) 23.774 8.428 ( 4.287 7.425 0.000) 8.574 8.979 ( 4.539 7.862 0.000) 9.078 9.201 ( -14.728 -25.510 0.000) 29.456 10.128 ( -6.091 -10.549 0.000) 12.181 13.568 ( -0.586 -1.015 0.000) 1.172 13.582 ( -7.318 -12.676 0.000) 14.636 ======================= Grid point 71 (28/90) ======================= q-point: ( 0.31 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.557 ( -2.072 6.795 0.000) 7.104 2.672 ( 5.642 -0.741 0.000) 5.690 2.750 ( 0.454 1.046 0.000) 1.141 3.225 ( -3.347 14.773 0.000) 15.147 3.356 ( 6.291 9.949 0.000) 11.771 3.785 ( 0.601 -3.508 0.000) 3.559 3.860 ( -3.722 -6.806 0.000) 7.757 4.295 ( 3.647 0.048 0.000) 3.647 4.576 ( 0.970 18.724 0.000) 18.749 4.828 ( -1.746 16.042 0.000) 16.137 5.306 ( -0.303 -3.011 0.000) 3.027 5.448 ( 1.648 1.307 0.000) 2.104 5.847 ( 3.562 -10.287 0.000) 10.886 6.952 ( -2.109 12.227 0.000) 12.408 7.190 ( 0.823 6.747 0.000) 6.797 7.270 ( 7.300 0.697 0.000) 7.333 7.455 ( 0.556 0.577 0.000) 0.802 8.239 ( -7.850 -18.783 0.000) 20.358 8.551 ( 1.648 6.952 0.000) 7.144 9.051 ( 2.881 -4.276 0.000) 5.156 9.130 ( 3.307 26.302 0.000) 26.509 9.911 ( -12.516 -2.139 0.000) 12.698 13.373 ( 1.901 -18.966 0.000) 19.061 13.574 ( 0.100 1.910 0.000) 1.913 ======================= Grid point 72 (29/90) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.563 ( -2.957 5.122 0.000) 5.914 2.731 ( 1.655 -2.867 0.000) 3.310 2.758 ( -0.078 0.135 0.000) 0.156 3.270 ( -7.747 13.418 0.000) 15.493 3.472 ( -4.980 8.625 0.000) 9.959 3.761 ( 3.728 -6.458 0.000) 7.457 3.789 ( 1.666 -2.886 0.000) 3.332 4.324 ( 2.593 -4.490 0.000) 5.185 4.683 ( -9.863 17.084 0.000) 19.726 4.901 ( -10.476 18.145 0.000) 20.952 5.281 ( 2.622 -4.542 0.000) 5.245 5.455 ( 1.461 -2.530 0.000) 2.921 5.836 ( 6.669 -11.551 0.000) 13.338 6.992 ( -6.482 11.228 0.000) 12.965 7.257 ( -5.076 8.792 0.000) 10.152 7.358 ( -0.136 0.236 0.000) 0.273 7.448 ( 2.649 -4.588 0.000) 5.298 8.015 ( 9.623 -16.668 0.000) 19.246 8.605 ( -3.589 6.216 0.000) 7.177 9.043 ( 5.248 -9.090 0.000) 10.496 9.399 ( -18.595 32.208 0.000) 37.190 9.718 ( -0.955 1.655 0.000) 1.910 13.293 ( 11.065 -19.165 0.000) 22.130 13.587 ( -1.359 2.354 0.000) 2.718 ======================= Grid point 88 (30/90) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.645 ( 0.721 1.249 0.000) 1.443 2.672 ( 0.700 1.212 0.000) 1.400 2.757 ( -0.003 -0.005 0.000) 0.006 3.466 ( 4.756 8.238 0.000) 9.512 3.523 ( 4.085 7.076 0.000) 8.170 3.681 ( -3.926 -6.801 0.000) 7.853 3.760 ( -1.654 -2.865 0.000) 3.308 4.267 ( -0.875 -1.516 0.000) 1.750 4.900 ( 7.589 13.145 0.000) 15.178 5.134 ( 7.631 13.217 0.000) 15.262 5.188 ( -4.588 -7.946 0.000) 9.175 5.408 ( -3.375 -5.845 0.000) 6.749 5.692 ( -2.381 -4.123 0.000) 4.761 7.172 ( 4.618 7.999 0.000) 9.237 7.294 ( 1.600 2.771 0.000) 3.200 7.381 ( 7.122 12.337 0.000) 14.245 7.403 ( -3.184 -5.514 0.000) 6.367 7.805 ( -11.595 -20.083 0.000) 23.190 8.699 ( 4.380 7.587 0.000) 8.760 8.916 ( -4.549 -7.878 0.000) 9.097 9.635 ( 11.166 19.339 0.000) 22.331 9.856 ( -2.757 -4.776 0.000) 5.515 13.075 ( -5.248 -9.090 0.000) 10.497 13.614 ( 0.835 1.446 0.000) 1.670 ======================= Grid point 271 (31/90) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.455 ( -0.000 0.000 22.695) 22.695 0.455 ( -0.000 0.000 22.695) 22.695 1.057 ( 0.000 -0.000 52.362) 52.362 1.331 ( 0.000 0.000 -19.998) 19.998 1.331 ( -0.000 -0.000 -19.998) 19.998 2.242 ( -0.000 0.000 14.905) 14.905 2.242 ( 0.000 0.000 14.905) 14.905 2.681 ( 0.000 0.000 -5.729) 5.729 2.681 ( 0.000 0.000 -5.729) 5.729 3.039 ( 0.000 0.000 -45.717) 45.717 4.620 ( 0.000 0.000 32.098) 32.098 5.423 ( 0.000 -0.000 8.583) 8.583 5.423 ( 0.000 -0.000 8.583) 8.583 5.513 ( 0.000 0.000 -11.674) 11.674 5.944 ( -0.000 -0.000 -13.059) 13.059 5.944 ( 0.000 0.000 -13.059) 13.059 7.042 ( 0.000 0.000 8.379) 8.379 7.042 ( 0.000 -0.000 8.379) 8.379 7.328 ( -0.000 -0.000 -4.052) 4.052 7.328 ( 0.000 0.000 -4.052) 4.052 13.247 ( 0.000 0.000 5.795) 5.795 13.638 ( 0.000 -0.000 -12.022) 12.022 14.124 ( 0.000 0.000 9.362) 9.362 14.379 ( 0.000 0.000 -3.158) 3.158 ======================= Grid point 272 (32/90) ======================= q-point: ( 0.06 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.692 ( 16.874 9.742 15.659) 24.997 0.887 ( 16.845 9.725 22.481) 29.727 1.330 ( 27.713 16.000 32.741) 45.782 1.461 ( 10.353 5.977 -19.720) 23.061 1.623 ( 20.423 11.791 -18.630) 30.054 2.284 ( 3.727 2.152 15.059) 15.662 2.370 ( 11.383 6.572 15.199) 20.094 2.715 ( 2.923 1.688 -5.555) 6.500 2.810 ( 11.109 6.414 -6.692) 14.468 3.046 ( 1.832 1.058 -42.362) 42.415 4.444 ( -8.771 -5.064 24.702) 26.698 4.668 ( -23.981 -13.845 27.143) 38.775 5.520 ( 8.303 4.794 7.639) 12.258 5.934 ( 33.901 19.573 12.134) 40.983 5.978 ( 2.799 1.616 -11.235) 11.691 6.610 ( 15.265 8.813 -10.006) 20.268 6.949 ( 0.259 0.150 1.430) 1.461 7.029 ( -1.060 -0.612 7.314) 7.415 7.267 ( -4.751 -2.743 -4.952) 7.391 7.289 ( -3.363 -1.942 -3.808) 5.439 13.288 ( -1.413 -0.816 -0.143) 1.638 13.550 ( -8.856 -5.113 -10.507) 14.662 13.975 ( -10.507 -6.066 9.173) 15.210 14.260 ( -7.348 -4.242 -5.770) 10.261 ======================= Grid point 273 (33/90) ======================= q-point: ( 0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( 18.700 10.797 10.584) 24.048 1.163 ( 10.761 6.213 24.401) 27.383 1.738 ( 12.561 7.252 -18.180) 23.257 2.034 ( 14.709 8.492 -14.756) 22.499 2.082 ( 31.106 17.959 10.165) 37.328 2.416 ( 7.879 4.549 14.356) 16.996 2.710 ( 14.673 8.471 9.240) 19.299 2.812 ( 5.491 3.171 -5.074) 8.121 3.157 ( 18.036 10.413 -15.141) 25.749 3.247 ( 19.672 11.358 -21.128) 31.023 4.312 ( -2.689 -1.553 19.035) 19.286 4.454 ( -0.052 -0.030 15.637) 15.637 5.781 ( 13.820 7.979 4.864) 16.683 6.061 ( 4.089 2.361 -6.422) 7.971 6.502 ( 2.629 1.518 13.677) 14.010 6.786 ( 19.807 11.436 6.857) 23.877 7.001 ( -1.057 -0.610 4.450) 4.615 7.147 ( -2.021 -1.167 -7.497) 7.852 7.180 ( -5.949 -3.435 -2.913) 7.462 7.208 ( 13.052 7.535 -7.174) 16.691 13.051 ( -21.348 -12.325 0.754) 24.662 13.162 ( -23.774 -13.726 -4.028) 27.746 13.815 ( -2.176 -1.256 5.693) 6.222 14.142 ( -1.947 -1.124 -8.904) 9.184 ======================= Grid point 274 (34/90) ======================= q-point: ( 0.19 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.415 ( 11.379 6.570 16.976) 21.467 1.516 ( 16.547 9.554 7.706) 20.603 1.989 ( 9.066 5.234 -13.156) 16.813 2.258 ( 6.606 3.814 -19.855) 21.269 2.643 ( 11.746 6.782 10.387) 17.084 2.697 ( 21.498 12.412 6.104) 25.563 2.961 ( 7.473 4.315 -4.351) 9.664 2.961 ( 9.379 5.415 3.419) 11.356 3.663 ( 23.156 13.369 -7.019) 27.645 3.832 ( 27.927 16.124 -10.386) 33.879 4.337 ( 5.889 3.400 13.183) 14.833 4.520 ( 4.437 2.562 5.859) 7.783 6.101 ( 12.849 7.418 0.838) 14.860 6.143 ( 2.607 1.505 -0.824) 3.121 6.453 ( -2.045 -1.181 13.923) 14.122 7.008 ( 2.502 1.444 0.481) 2.929 7.033 ( -6.486 -3.745 -0.497) 7.506 7.063 ( 1.519 0.877 -9.880) 10.034 7.276 ( 15.103 8.720 6.188) 18.505 7.551 ( 15.327 8.849 -4.863) 18.354 12.354 ( -36.373 -21.000 2.444) 42.071 12.526 ( -32.809 -18.942 -4.551) 38.157 13.841 ( 3.431 1.981 5.946) 7.145 14.164 ( 2.997 1.730 -7.155) 7.948 ======================= Grid point 275 (35/90) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.681 ( 11.815 6.822 10.944) 17.490 1.854 ( 12.871 7.431 5.151) 15.729 2.155 ( 5.742 3.315 -7.261) 9.833 2.372 ( 4.013 2.317 -20.565) 21.081 2.927 ( 12.649 7.303 5.746) 15.695 3.020 ( 7.465 4.310 9.277) 12.663 3.147 ( 8.610 4.971 -3.436) 10.519 3.238 ( 14.814 8.553 1.285) 17.154 4.058 ( 11.173 6.450 0.643) 12.917 4.336 ( 10.489 6.056 -10.078) 15.756 4.615 ( 17.048 9.843 6.480) 20.724 4.705 ( 15.653 9.037 3.894) 18.489 6.161 ( -1.185 -0.684 2.269) 2.649 6.314 ( 5.326 3.075 -4.205) 7.450 6.447 ( 1.582 0.913 15.122) 15.231 6.914 ( -3.184 -1.838 5.561) 6.666 7.136 ( 8.323 4.805 -3.615) 10.268 7.143 ( 6.165 3.559 -13.180) 14.980 7.609 ( 14.377 8.300 7.583) 18.251 7.904 ( 16.171 9.336 -4.894) 19.303 11.459 ( -41.621 -24.030 2.653) 48.133 11.691 ( -39.136 -22.595 -6.902) 45.714 13.927 ( 3.256 1.880 7.212) 8.133 14.245 ( 3.619 2.089 -5.584) 6.974 ======================= Grid point 276 (36/90) ======================= q-point: ( 0.31 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.948 ( 11.407 6.586 7.125) 14.975 2.098 ( 8.472 4.891 2.993) 10.230 2.266 ( 4.332 2.501 -3.700) 6.222 2.462 ( 4.113 2.375 -17.319) 17.959 3.132 ( 3.252 1.877 14.092) 14.584 3.200 ( 10.977 6.338 3.247) 13.084 3.344 ( 8.433 4.869 -2.503) 10.054 3.550 ( 11.631 6.715 -4.585) 14.191 4.247 ( 6.183 3.570 0.236) 7.143 4.379 ( -1.962 -1.133 -2.927) 3.701 4.970 ( 12.111 6.992 8.681) 16.460 5.139 ( 18.162 10.486 0.074) 20.972 6.097 ( -4.005 -2.313 3.157) 5.600 6.364 ( 0.108 0.062 -10.038) 10.039 6.532 ( 6.006 3.467 16.206) 17.627 6.904 ( 2.011 1.161 13.310) 13.511 7.337 ( 8.105 4.680 -6.429) 11.355 7.337 ( 10.337 5.968 -15.302) 19.407 7.938 ( 14.010 8.089 8.662) 18.350 8.308 ( 19.141 11.051 -6.496) 23.037 10.477 ( -43.549 -25.143 3.223) 50.389 10.811 ( -36.427 -21.031 -11.020) 43.482 13.961 ( -0.565 -0.326 8.910) 8.934 14.313 ( 2.157 1.245 -5.429) 5.973 ======================= Grid point 277 (37/90) ======================= q-point: ( 0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.184 ( 8.759 5.057 5.831) 11.675 2.238 ( 3.911 2.258 2.328) 5.081 2.364 ( 4.208 2.429 -2.660) 5.539 2.570 ( 5.508 3.180 -12.573) 14.090 3.187 ( 1.723 0.994 13.728) 13.872 3.419 ( 8.054 4.650 2.169) 9.549 3.519 ( 6.670 3.851 -1.794) 7.909 3.742 ( 4.629 2.672 -11.311) 12.510 4.279 ( -1.830 -1.056 4.580) 5.044 4.411 ( 4.373 2.525 -1.052) 5.158 5.154 ( 4.564 2.635 15.804) 16.659 5.463 ( 9.930 5.733 -0.899) 11.501 5.998 ( -4.242 -2.449 4.545) 6.682 6.357 ( -0.336 -0.194 -12.938) 12.943 6.706 ( 8.446 4.876 16.182) 18.894 6.983 ( 4.505 2.601 15.502) 16.352 7.473 ( 3.588 2.072 -7.133) 8.249 7.581 ( 10.191 5.884 -13.531) 17.932 8.198 ( 7.297 4.213 7.203) 11.085 8.736 ( 15.846 9.149 -12.123) 21.949 9.559 ( -33.318 -19.236 7.215) 39.143 10.097 ( -24.694 -14.257 -16.980) 33.187 13.902 ( -4.244 -2.450 11.703) 12.688 14.342 ( 0.408 0.236 -6.451) 6.469 ======================= Grid point 278 (38/90) ======================= q-point: ( 0.44 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.295 ( 1.435 0.828 2.895) 3.335 2.329 ( 3.942 2.276 7.100) 8.434 2.444 ( 2.578 1.488 -3.012) 4.235 2.705 ( 5.657 3.266 -9.857) 11.825 3.216 ( 0.879 0.508 11.272) 11.318 3.561 ( 4.304 2.485 1.671) 5.243 3.638 ( 3.642 2.103 -1.383) 4.427 3.762 ( -1.799 -1.039 -14.336) 14.485 4.273 ( 1.096 0.633 9.540) 9.623 4.493 ( 2.477 1.430 -2.020) 3.501 5.213 ( 1.188 0.686 21.592) 21.635 5.598 ( 2.483 1.433 -0.407) 2.896 5.919 ( -2.480 -1.432 6.310) 6.929 6.352 ( -0.089 -0.051 -13.264) 13.265 6.877 ( 5.710 3.296 16.636) 17.895 7.090 ( 4.286 2.474 12.931) 13.846 7.506 ( -0.208 -0.120 -5.990) 5.995 7.770 ( 5.839 3.371 -2.179) 7.086 8.234 ( -3.064 -1.769 -6.787) 7.654 8.713 ( -14.510 -8.377 -12.203) 20.728 9.314 ( 8.691 5.018 3.343) 10.577 9.723 ( -8.660 -5.000 -17.945) 20.543 13.796 ( -4.276 -2.469 14.936) 15.731 14.340 ( -0.363 -0.210 -7.815) 7.826 ======================= Grid point 279 (39/90) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.311 ( 0.000 0.000 3.230) 3.230 2.372 ( 0.000 0.000 8.258) 8.258 2.474 ( 0.000 0.000 -3.241) 3.241 2.780 ( 0.000 0.000 -9.531) 9.531 3.226 ( 0.000 0.000 10.087) 10.087 3.611 ( 0.000 0.000 1.506) 1.506 3.681 ( 0.000 0.000 -1.246) 1.246 3.729 ( 0.000 0.000 -13.297) 13.297 4.292 ( 0.000 0.000 9.488) 9.488 4.521 ( 0.000 0.000 -2.116) 2.116 5.225 ( 0.000 0.000 23.762) 23.762 5.617 ( 0.000 0.000 0.292) 0.292 5.890 ( 0.000 0.000 7.108) 7.108 6.351 ( 0.000 0.000 -13.016) 13.016 6.944 ( 0.000 0.000 17.176) 17.176 7.147 ( 0.000 0.000 10.821) 10.821 7.496 ( 0.000 0.000 -4.912) 4.912 7.836 ( 0.000 0.000 10.986) 10.986 8.176 ( 0.000 0.000 -21.205) 21.205 8.526 ( 0.000 0.000 -11.998) 11.998 9.457 ( 0.000 0.000 -0.847) 0.847 9.630 ( 0.000 0.000 -16.640) 16.640 13.742 ( 0.000 0.000 16.494) 16.494 14.334 ( 0.000 0.000 -8.446) 8.446 ======================= Grid point 289 (40/90) ======================= q-point: ( 0.06 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( 11.383 19.716 11.428) 25.473 1.095 ( 6.174 10.693 25.618) 28.438 1.671 ( 7.995 13.848 -18.121) 24.167 1.872 ( 19.120 33.117 15.689) 41.333 1.934 ( 9.031 15.643 -17.542) 25.179 2.388 ( 4.808 8.327 14.517) 17.413 2.602 ( 8.732 15.125 12.280) 21.349 2.787 ( 3.250 5.629 -5.227) 8.341 3.057 ( 10.674 18.488 -7.426) 22.603 3.136 ( 6.062 10.500 -34.229) 36.313 4.335 ( -2.417 -4.186 20.315) 20.882 4.462 ( -2.141 -3.708 19.547) 20.010 5.698 ( 7.307 12.657 6.155) 15.858 6.039 ( 2.586 4.479 -7.815) 9.372 6.493 ( 17.179 29.754 10.328) 35.876 6.646 ( -2.345 -4.062 11.202) 12.144 7.033 ( 0.929 1.609 4.699) 5.053 7.089 ( 7.267 12.587 -10.129) 17.715 7.176 ( -3.208 -5.556 -6.266) 8.968 7.221 ( -2.661 -4.608 -2.987) 6.102 13.176 ( -7.293 -12.631 -0.041) 14.585 13.295 ( -12.759 -22.099 -4.803) 25.966 13.831 ( -3.069 -5.316 6.289) 8.788 14.153 ( -2.766 -4.791 -8.716) 10.323 ======================= Grid point 290 (41/90) ======================= q-point: ( 0.12 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.319 ( 8.521 9.376 18.919) 22.769 1.408 ( 12.703 17.883 8.439) 23.503 1.944 ( 7.312 12.502 -14.785) 20.697 2.177 ( 7.299 5.877 -17.878) 20.185 2.464 ( 17.540 17.275 8.362) 26.000 2.626 ( 8.893 17.439 11.428) 22.668 2.841 ( 7.784 4.616 0.865) 9.091 2.945 ( 5.549 9.797 -1.589) 11.371 3.489 ( 16.219 22.431 -11.723) 30.060 3.565 ( 22.834 19.956 -11.916) 32.583 4.310 ( 1.442 2.178 15.594) 15.811 4.483 ( 2.889 2.980 8.363) 9.336 5.987 ( 10.850 12.000 3.746) 16.606 6.134 ( 2.527 4.660 -2.480) 5.853 6.549 ( -5.522 3.199 10.973) 12.694 6.914 ( 8.563 2.075 4.154) 9.741 7.079 ( -2.986 -3.045 -6.268) 7.581 7.107 ( -3.570 -0.843 -2.703) 4.557 7.179 ( 8.132 13.133 2.678) 15.678 7.377 ( 13.388 8.454 -4.625) 16.496 12.685 ( -27.276 -25.044 1.170) 37.048 12.771 ( -20.267 -24.862 -2.318) 32.159 13.800 ( 1.785 0.035 4.905) 5.219 14.112 ( 1.678 -1.760 -7.892) 8.259 ======================= Grid point 291 (42/90) ======================= q-point: ( 0.19 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.568 ( 9.967 8.885 12.267) 18.132 1.775 ( 10.425 15.604 5.914) 19.676 2.146 ( 3.367 9.989 -9.353) 14.093 2.326 ( 5.312 3.515 -19.056) 20.092 2.834 ( 11.498 12.954 5.335) 18.123 2.920 ( 7.014 6.634 5.433) 11.079 3.088 ( 13.375 11.755 2.475) 17.978 3.138 ( 4.894 10.960 0.247) 12.006 3.952 ( 12.386 14.474 -3.107) 19.302 4.152 ( 21.124 14.636 -10.133) 27.624 4.474 ( 11.266 10.814 7.988) 17.541 4.585 ( 6.258 4.369 4.627) 8.925 6.197 ( -0.298 3.587 1.860) 4.052 6.251 ( 7.876 7.010 2.337) 10.800 6.528 ( -4.100 8.591 7.886) 12.361 6.970 ( -4.439 -1.594 -0.797) 4.784 7.023 ( 5.235 1.233 -1.513) 5.587 7.119 ( 3.398 3.694 -6.423) 8.151 7.486 ( 11.116 12.358 5.133) 17.397 7.714 ( 16.228 8.037 -3.971) 18.540 11.889 ( -35.516 -25.672 2.298) 43.883 12.054 ( -31.695 -28.267 -4.371) 42.693 13.860 ( 4.384 -0.314 5.841) 7.310 14.155 ( 5.198 -2.745 -5.891) 8.322 ======================= Grid point 292 (43/90) ======================= q-point: ( 0.25 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.831 ( 10.535 8.463 7.447) 15.429 2.066 ( 6.886 13.274 3.626) 15.387 2.269 ( 1.419 7.520 -6.415) 9.986 2.442 ( 3.199 5.526 -15.967) 17.196 3.053 ( 5.636 1.166 11.110) 12.512 3.148 ( 9.074 13.571 2.751) 16.555 3.328 ( 4.209 11.983 -0.567) 12.713 3.426 ( 11.906 10.315 -1.342) 15.810 4.194 ( 5.698 7.208 0.363) 9.195 4.388 ( 0.667 0.002 -6.137) 6.174 4.837 ( 13.913 11.818 4.663) 18.841 4.902 ( 19.409 9.515 1.911) 21.700 6.197 ( -3.692 4.132 3.288) 6.443 6.399 ( 3.231 5.167 0.722) 6.137 6.550 ( -3.928 9.093 5.247) 11.209 6.912 ( -1.833 2.301 6.642) 7.264 7.177 ( 10.320 1.949 -5.203) 11.720 7.271 ( 7.596 6.283 -8.459) 12.990 7.811 ( 12.473 12.248 6.603) 18.686 8.100 ( 18.170 10.986 -5.080) 21.832 10.978 ( -41.908 -24.166 2.092) 48.422 11.190 ( -34.862 -27.287 -6.813) 44.792 13.913 ( 3.270 -3.404 7.109) 8.533 14.216 ( 6.077 -5.094 -5.050) 9.401 ======================= Grid point 293 (44/90) ======================= q-point: ( 0.31 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.085 ( 9.450 7.439 4.721) 12.920 2.272 ( 2.436 12.016 2.810) 12.579 2.360 ( 1.615 6.362 -4.923) 8.205 2.546 ( 2.192 6.459 -11.418) 13.300 3.139 ( 3.955 -0.191 13.500) 14.068 3.410 ( 5.441 13.846 1.700) 14.974 3.511 ( 3.400 11.190 -1.518) 11.793 3.679 ( 7.369 6.648 -6.971) 12.128 4.296 ( -0.899 -0.325 0.555) 1.105 4.373 ( 2.132 1.991 -0.514) 2.962 5.106 ( 6.580 6.702 9.339) 13.245 5.277 ( 15.203 3.729 0.070) 15.654 6.172 ( -6.083 8.668 2.846) 10.965 6.446 ( -5.113 6.951 -9.709) 12.990 6.629 ( 5.174 6.565 14.692) 16.904 6.949 ( 2.003 3.969 10.748) 11.631 7.370 ( 9.289 0.095 -4.833) 10.472 7.483 ( 9.062 7.768 -12.342) 17.170 8.124 ( 9.629 10.273 7.879) 16.134 8.539 ( 18.594 12.262 -8.029) 23.676 10.014 ( -41.977 -21.612 4.131) 47.395 10.394 ( -29.088 -20.219 -12.105) 37.436 13.894 ( 0.065 -6.216 9.195) 11.099 14.254 ( 5.388 -7.120 -5.507) 10.491 ======================= Grid point 294 (45/90) ======================= q-point: ( 0.38 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.279 ( 5.513 5.135 4.530) 8.791 2.381 ( -2.710 11.335 2.938) 12.019 2.459 ( 1.743 6.644 -3.159) 7.560 2.653 ( 3.857 5.111 -8.896) 10.961 3.189 ( 2.258 -0.143 11.614) 11.833 3.601 ( 1.300 12.713 1.264) 12.842 3.648 ( 1.205 7.320 -3.731) 8.304 3.794 ( -0.205 4.684 -10.733) 11.712 4.256 ( 0.117 -1.280 8.164) 8.264 4.455 ( 3.247 1.524 -1.942) 4.079 5.215 ( 1.058 3.748 15.589) 16.068 5.492 ( 8.626 -0.277 0.109) 8.631 6.162 ( -9.456 15.375 1.985) 18.159 6.407 ( -4.887 4.206 -8.991) 11.064 6.807 ( 6.984 5.745 16.631) 18.931 7.041 ( 3.747 3.664 9.764) 11.082 7.466 ( 3.291 -2.377 -5.907) 7.168 7.714 ( 7.757 8.173 -8.301) 13.995 8.285 ( -0.581 4.514 3.281) 5.611 8.838 ( -2.331 -1.120 -15.939) 16.147 9.302 ( -12.064 -5.480 10.456) 16.879 9.855 ( -15.372 -9.784 -16.657) 24.687 13.807 ( -2.048 -6.624 12.080) 13.928 14.262 ( 4.500 -8.137 -6.717) 11.471 ======================= Grid point 295 (46/90) ======================= q-point: ( 0.44 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.372 ( 0.935 2.743 6.169) 6.816 2.422 ( -4.998 10.705 3.105) 12.216 2.523 ( -1.616 5.908 -2.447) 6.596 2.760 ( 2.977 2.181 -8.675) 9.427 3.214 ( 0.927 -0.318 9.422) 9.473 3.678 ( -0.206 -0.512 -9.931) 9.947 3.703 ( -3.657 11.295 1.719) 11.996 3.815 ( -4.252 8.844 -4.901) 10.969 4.272 ( 1.713 -0.779 9.365) 9.552 4.501 ( 1.739 -0.785 -2.225) 2.931 5.242 ( -1.048 2.738 19.350) 19.570 5.587 ( 3.325 -0.749 0.125) 3.410 6.141 ( -13.091 20.311 2.644) 24.309 6.379 ( -1.541 1.510 -7.321) 7.632 6.940 ( 2.237 3.758 18.717) 19.221 7.126 ( 2.302 1.636 6.909) 7.464 7.460 ( 0.871 -3.856 -6.368) 7.496 7.882 ( 1.131 8.807 6.479) 10.992 8.225 ( -5.714 0.612 -14.704) 15.788 8.560 ( -8.279 -6.878 -9.691) 14.483 9.396 ( 7.214 1.936 0.555) 7.490 9.653 ( -3.604 -2.032 -15.222) 15.774 13.724 ( -0.423 -4.403 14.433) 15.096 14.255 ( 4.400 -8.177 -7.735) 12.085 ======================= Grid point 306 (47/90) ======================= q-point: ( 0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.526 ( 6.586 11.408 12.567) 18.206 1.770 ( 10.310 17.857 5.597) 21.365 2.193 ( 6.866 11.892 -9.273) 16.570 2.275 ( 2.676 4.634 -17.546) 18.343 2.789 ( 9.702 16.804 3.283) 19.680 2.918 ( 2.415 4.183 3.148) 5.765 3.016 ( 10.942 18.952 7.324) 23.077 3.160 ( 6.651 11.520 0.051) 13.302 3.944 ( 10.985 19.027 -7.634) 23.259 3.996 ( 13.623 23.595 -8.111) 28.427 4.434 ( 6.573 11.384 9.067) 15.969 4.556 ( 2.486 4.306 4.463) 6.681 6.212 ( 5.691 9.857 4.188) 12.128 6.219 ( 1.944 3.367 1.703) 4.245 6.638 ( 3.276 5.674 3.552) 7.453 6.955 ( 1.029 1.782 -1.743) 2.697 7.061 ( 0.777 1.346 -3.221) 3.576 7.074 ( 0.313 0.543 0.820) 1.032 7.492 ( 9.231 15.989 0.651) 18.474 7.558 ( 6.631 11.486 -1.779) 13.381 12.086 ( -19.897 -34.463 1.731) 39.832 12.187 ( -19.867 -34.411 -2.266) 39.799 13.813 ( 0.569 0.986 4.651) 4.789 14.081 ( -0.687 -1.190 -5.956) 6.112 ======================= Grid point 307 (48/90) ======================= q-point: ( 0.19 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.764 ( 8.279 10.858 7.416) 15.538 2.089 ( 7.549 14.971 1.469) 16.831 2.343 ( 0.412 8.770 -10.283) 13.521 2.434 ( 6.701 8.868 -8.750) 14.146 2.991 ( 2.929 1.888 9.729) 10.334 3.125 ( 10.382 15.411 -1.423) 18.637 3.359 ( 8.867 14.633 4.220) 17.623 3.393 ( 6.270 14.124 -0.031) 15.453 4.205 ( 3.929 11.069 -1.746) 11.874 4.347 ( 6.143 4.374 -8.429) 11.310 4.719 ( 11.589 9.855 4.754) 15.939 4.747 ( 11.842 15.352 1.794) 19.471 6.257 ( -0.231 1.669 4.241) 4.563 6.373 ( 4.644 5.871 4.244) 8.605 6.740 ( -2.035 11.277 -3.120) 11.876 6.982 ( 0.187 1.761 -5.097) 5.396 7.087 ( 1.178 5.607 4.562) 7.323 7.197 ( 7.729 5.073 -0.877) 9.286 7.774 ( 7.407 16.302 2.071) 18.026 7.903 ( 17.677 12.632 -2.706) 21.895 11.354 ( -29.457 -28.194 0.794) 40.783 11.427 ( -27.476 -34.664 -2.163) 44.285 13.826 ( 1.740 -3.077 4.854) 6.005 14.065 ( 2.784 -5.916 -4.577) 7.981 ======================= Grid point 308 (49/90) ======================= q-point: ( 0.25 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.015 ( 8.654 10.101 3.960) 13.878 2.313 ( 4.885 9.028 -5.542) 11.665 2.450 ( -0.092 12.623 -2.276) 12.826 2.611 ( 1.920 11.117 -5.299) 12.464 3.062 ( 4.412 0.024 13.372) 14.081 3.428 ( 8.469 12.137 -4.671) 15.520 3.596 ( 3.158 15.320 1.980) 15.767 3.658 ( 6.809 13.625 -1.476) 15.303 4.318 ( -1.039 2.295 -1.637) 3.004 4.377 ( 0.342 2.228 -1.607) 2.768 5.054 ( 11.412 8.475 1.669) 14.312 5.065 ( 12.280 8.636 1.688) 15.107 6.261 ( 0.004 0.501 5.578) 5.600 6.502 ( 3.957 5.392 3.209) 7.418 6.787 ( -6.679 14.386 -3.255) 16.191 7.012 ( -1.152 6.533 -0.831) 6.686 7.208 ( 8.234 0.953 3.019) 8.822 7.415 ( 8.834 9.712 -5.687) 14.307 8.077 ( 9.500 14.031 5.635) 17.857 8.359 ( 18.110 15.466 -5.125) 24.360 10.490 ( -38.165 -26.700 1.910) 46.616 10.663 ( -27.137 -23.843 -5.176) 36.493 13.804 ( 1.507 -7.047 5.788) 9.243 14.056 ( 5.582 -10.589 -4.255) 12.704 ======================= Grid point 309 (50/90) ======================= q-point: ( 0.31 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.242 ( 6.498 8.293 2.521) 10.833 2.459 ( 4.799 5.289 -7.353) 10.251 2.572 ( -2.668 15.718 2.075) 16.077 2.716 ( -1.556 10.043 -2.152) 10.388 3.140 ( 3.927 0.693 11.352) 12.032 3.629 ( 4.737 4.296 -9.039) 11.072 3.783 ( -0.327 17.573 1.564) 17.645 3.877 ( 2.531 14.298 -3.520) 14.940 4.255 ( -2.374 -2.480 5.693) 6.649 4.437 ( 0.867 3.572 -2.418) 4.400 5.235 ( 3.005 6.255 6.064) 9.215 5.333 ( 11.025 2.839 0.507) 11.396 6.278 ( 2.186 -0.553 5.491) 5.936 6.589 ( -1.817 6.553 -2.973) 7.422 6.841 ( -2.734 15.108 6.983) 16.867 7.070 ( -0.290 7.428 0.341) 7.442 7.348 ( 7.618 -1.779 -0.723) 7.856 7.676 ( 8.311 12.691 -9.391) 17.842 8.328 ( 4.125 10.126 7.853) 13.461 8.772 ( 12.290 10.194 -9.551) 18.606 9.617 ( -33.660 -18.490 7.632) 39.155 10.056 ( -21.123 -12.981 -10.713) 27.008 13.742 ( 0.404 -8.207 7.429) 11.078 14.045 ( 7.091 -13.629 -4.775) 16.088 ======================= Grid point 310 (51/90) ======================= q-point: ( 0.38 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.382 ( 2.088 5.217 3.772) 6.768 2.585 ( 2.944 5.138 -4.778) 7.609 2.657 ( -5.602 15.630 1.700) 16.690 2.773 ( -1.066 6.818 -1.890) 7.155 3.199 ( 1.407 1.726 7.757) 8.070 3.669 ( -0.092 -2.177 -13.058) 13.238 3.926 ( -3.791 17.874 1.847) 18.364 4.013 ( -3.645 14.462 -1.147) 14.958 4.236 ( 1.273 0.398 8.161) 8.269 4.464 ( 0.638 -0.567 -2.686) 2.818 5.305 ( -0.785 4.967 10.856) 11.964 5.500 ( 6.473 0.847 0.352) 6.537 6.321 ( 3.964 -2.166 4.678) 6.503 6.576 ( -8.805 11.190 -5.748) 15.355 6.974 ( 1.220 11.477 14.576) 18.593 7.139 ( 0.308 5.680 -1.269) 5.829 7.413 ( 1.862 -1.380 -4.159) 4.761 7.940 ( 6.029 15.556 -6.785) 18.010 8.375 ( -7.088 4.439 1.561) 8.508 8.701 ( -18.273 -9.469 -7.553) 21.923 9.295 ( 4.701 1.538 6.893) 8.484 9.723 ( -8.456 -3.370 -11.833) 14.929 13.671 ( 0.194 -6.375 9.100) 11.113 14.031 ( 7.884 -14.842 -5.557) 17.701 ======================= Grid point 311 (52/90) ======================= q-point: ( 0.44 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.425 ( -1.630 2.823 5.236) 6.168 2.635 ( -2.245 3.888 -2.895) 5.342 2.687 ( -8.560 14.826 1.119) 17.156 2.805 ( -1.757 3.043 -3.614) 5.041 3.220 ( -0.822 1.424 6.303) 6.513 3.645 ( 1.137 -1.969 -13.166) 13.360 3.987 ( -9.568 16.573 1.871) 19.228 4.047 ( -6.417 11.115 1.961) 12.983 4.261 ( -1.152 1.995 5.601) 6.057 4.462 ( 1.722 -2.983 -2.413) 4.206 5.321 ( -2.578 4.465 12.869) 13.863 5.563 ( 1.174 -2.034 0.312) 2.370 6.350 ( 2.800 -4.850 4.653) 7.281 6.548 ( -8.949 15.500 -5.953) 18.862 7.053 ( -3.944 6.831 17.356) 19.064 7.175 ( -1.903 3.295 -2.506) 4.556 7.412 ( -0.470 0.814 -5.704) 5.781 8.150 ( -10.520 18.222 11.213) 23.842 8.245 ( -1.155 2.000 -20.130) 20.262 8.455 ( 1.667 -2.888 -3.203) 4.624 9.375 ( 1.948 -3.375 2.672) 4.725 9.648 ( -0.788 1.365 -9.937) 10.061 13.639 ( 2.251 -3.899 9.822) 10.805 14.025 ( 8.565 -14.836 -5.925) 18.127 ======================= Grid point 324 (53/90) ======================= q-point: ( 0.19 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.991 ( 6.862 11.885 3.724) 14.220 2.313 ( 4.329 7.497 -8.989) 12.480 2.532 ( 6.425 11.128 -1.441) 12.930 2.653 ( 6.750 11.691 -2.372) 13.706 3.017 ( 0.659 1.141 13.755) 13.818 3.403 ( 6.930 12.003 -7.137) 15.589 3.656 ( 8.601 14.897 3.454) 17.545 3.672 ( 8.111 14.048 0.171) 16.222 4.351 ( -1.477 -2.559 -2.669) 3.981 4.389 ( 4.180 7.240 -2.727) 8.793 4.949 ( 7.248 12.555 2.781) 14.761 5.032 ( 7.282 12.612 -1.040) 14.600 6.251 ( -1.054 -1.826 6.991) 7.302 6.495 ( 3.740 6.478 1.202) 7.576 6.951 ( 5.332 9.236 -7.955) 13.305 7.027 ( 1.997 3.458 -3.331) 5.200 7.159 ( 0.971 1.681 4.783) 5.162 7.386 ( 7.625 13.207 0.370) 15.255 8.073 ( 8.277 14.336 3.594) 16.939 8.264 ( 12.791 22.154 -3.217) 25.783 10.687 ( -22.417 -38.828 1.879) 44.874 10.804 ( -16.121 -27.922 -2.720) 32.356 13.748 ( -2.558 -4.430 3.962) 6.470 13.938 ( -3.751 -6.497 -3.520) 8.287 ======================= Grid point 325 (54/90) ======================= q-point: ( 0.25 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.222 ( 6.710 10.620 1.308) 12.630 2.430 ( 3.595 4.369 -9.488) 11.047 2.737 ( 2.034 13.552 3.225) 14.078 2.848 ( 0.593 12.433 -0.044) 12.447 3.067 ( 5.091 1.094 12.222) 13.285 3.583 ( 4.446 4.253 -10.318) 12.014 3.924 ( 4.451 15.874 0.830) 16.507 3.941 ( 6.521 13.788 -0.662) 15.267 4.283 ( -2.618 -1.740 4.804) 5.741 4.496 ( 0.114 6.908 -3.754) 7.863 5.194 ( 9.469 7.250 0.982) 11.967 5.230 ( 4.773 6.654 -0.316) 8.195 6.207 ( 0.466 -5.082 10.107) 11.323 6.621 ( 2.967 6.720 -1.623) 7.523 7.056 ( -3.424 10.170 -4.521) 11.645 7.129 ( 2.650 5.569 -5.562) 8.306 7.212 ( 5.623 0.271 6.945) 8.940 7.677 ( 8.797 16.157 -8.620) 20.316 8.347 ( 6.877 12.948 8.576) 16.985 8.683 ( 12.156 15.765 -5.192) 20.573 9.918 ( -26.280 -29.338 7.599) 40.114 10.285 ( -18.832 -15.188 -7.019) 25.191 13.664 ( -0.729 -6.411 3.450) 7.317 13.820 ( 1.248 -12.624 -2.742) 12.979 ======================= Grid point 326 (55/90) ======================= q-point: ( 0.31 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.404 ( 3.037 7.970 0.806) 8.567 2.544 ( 5.322 3.614 -6.415) 9.085 2.845 ( -1.425 7.146 5.892) 9.371 2.931 ( -4.402 13.957 1.683) 14.731 3.197 ( 4.116 6.036 4.989) 8.847 3.638 ( 0.953 -1.968 -12.786) 12.972 4.071 ( 0.685 4.409 3.306) 5.553 4.167 ( 4.278 12.719 -1.591) 13.513 4.283 ( -1.860 10.627 7.149) 12.942 4.532 ( -4.319 7.943 -3.828) 9.818 5.335 ( 2.222 3.192 3.294) 5.097 5.398 ( 7.523 3.516 0.238) 8.308 6.183 ( 4.239 -7.627 11.895) 14.752 6.713 ( -0.392 6.661 -4.162) 7.864 7.084 ( -1.361 5.705 1.083) 5.964 7.200 ( -0.318 5.420 -8.222) 9.853 7.346 ( 6.767 3.132 5.368) 9.188 7.987 ( 7.695 17.068 -16.537) 24.980 8.498 ( -1.849 4.600 9.146) 10.403 8.892 ( -3.862 2.232 -8.205) 9.339 9.339 ( -12.404 -6.902 16.135) 21.491 9.894 ( -14.984 -3.775 -8.472) 17.622 13.604 ( 0.466 -5.190 3.057) 6.042 13.736 ( 6.073 -16.983 -2.207) 18.171 ======================= Grid point 327 (56/90) ======================= q-point: ( 0.38 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.484 ( -0.761 5.019 2.733) 5.765 2.653 ( 2.710 2.065 -4.807) 5.892 2.865 ( -0.937 2.586 5.507) 6.156 2.975 ( -7.218 14.648 -0.182) 16.331 3.289 ( -1.653 7.798 2.111) 8.246 3.608 ( 0.062 -3.375 -12.706) 13.146 4.093 ( 1.897 -2.535 9.605) 10.114 4.312 ( -3.442 13.589 -0.833) 14.043 4.376 ( 0.244 8.370 1.036) 8.438 4.510 ( -9.924 12.956 -3.102) 16.612 5.378 ( 0.295 1.528 6.802) 6.977 5.509 ( 3.505 -0.359 0.928) 3.643 6.193 ( 6.082 -9.167 11.997) 16.277 6.742 ( -3.614 7.064 -5.809) 9.834 7.122 ( 0.591 1.857 -0.851) 2.126 7.233 ( -0.713 3.036 -7.670) 8.280 7.473 ( 1.276 6.624 5.995) 9.025 8.226 ( 3.099 3.941 -19.907) 20.529 8.411 ( -1.514 0.750 7.082) 7.281 8.682 ( -20.029 12.306 -2.943) 23.691 9.323 ( 1.576 3.523 11.306) 11.947 9.709 ( -5.643 1.158 -4.416) 7.258 13.576 ( 0.994 -3.010 2.722) 4.178 13.694 ( 9.528 -18.670 -1.931) 21.050 ======================= Grid point 341 (57/90) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.424 ( 5.398 9.350 -0.576) 10.812 2.508 ( 2.204 3.817 -6.115) 7.538 2.888 ( 1.051 1.820 9.465) 9.696 3.089 ( 5.554 9.619 -1.635) 11.227 3.157 ( 5.416 9.380 6.430) 12.596 3.618 ( -0.196 -0.340 -12.515) 12.522 4.078 ( -0.298 -0.516 3.405) 3.457 4.166 ( 4.736 8.202 -1.314) 9.562 4.385 ( 7.018 12.155 6.466) 15.454 4.640 ( 4.505 7.802 -4.200) 9.940 5.321 ( 1.526 2.643 0.408) 3.079 5.341 ( 4.084 7.075 -0.329) 8.176 6.097 ( -3.072 -5.321 14.493) 15.741 6.757 ( 3.803 6.586 -7.767) 10.871 7.115 ( -0.678 -1.175 -0.894) 1.625 7.235 ( 2.086 3.613 -11.226) 11.976 7.292 ( 4.312 7.468 11.455) 14.338 8.006 ( 9.105 15.770 -19.089) 26.381 8.535 ( 1.640 2.840 10.431) 10.934 8.918 ( 3.900 6.754 -5.944) 9.806 9.434 ( -8.970 -15.536 18.144) 25.516 10.041 ( -5.736 -9.936 -8.594) 14.335 13.571 ( -1.628 -2.820 0.264) 3.267 13.581 ( -6.385 -11.059 -0.125) 12.770 ======================= Grid point 342 (58/90) ======================= q-point: ( 0.31 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.548 ( -0.138 6.247 -0.366) 6.259 2.609 ( 5.047 3.088 -3.250) 6.750 2.881 ( -0.723 -1.188 9.440) 9.542 3.202 ( -3.134 11.193 -3.056) 12.018 3.364 ( 4.955 9.541 1.318) 10.831 3.588 ( -1.225 -2.058 -10.571) 10.839 4.036 ( -0.243 -4.142 8.985) 9.897 4.269 ( 3.304 -0.146 -2.685) 4.260 4.615 ( 0.213 18.112 3.632) 18.474 4.790 ( -1.785 16.198 -3.458) 16.659 5.344 ( 1.506 -2.468 3.276) 4.370 5.446 ( 3.298 0.476 -0.679) 3.401 6.021 ( 2.120 -7.830 16.938) 18.781 6.858 ( -0.722 7.639 -11.326) 13.681 7.106 ( 1.335 -0.392 -3.974) 4.211 7.259 ( -0.797 0.080 -11.627) 11.655 7.467 ( 6.362 8.087 13.461) 16.944 8.219 ( -0.255 -0.528 -18.256) 18.265 8.438 ( -2.047 -1.721 9.615) 9.980 8.927 ( -4.213 -1.637 -9.177) 10.229 9.413 ( 2.690 13.916 17.764) 22.726 9.871 ( -9.326 0.274 -4.387) 10.310 13.404 ( 1.608 -15.725 2.859) 16.064 13.545 ( 0.339 -0.963 -2.721) 2.906 ======================= Grid point 343 (59/90) ======================= q-point: ( 0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.578 ( -2.481 4.297 1.448) 5.168 2.674 ( -0.052 0.091 -2.978) 2.980 2.867 ( 0.784 -1.358 7.980) 8.133 3.225 ( -5.574 9.654 -5.274) 12.332 3.468 ( -4.814 8.338 -0.245) 9.631 3.557 ( 0.682 -1.182 -8.140) 8.254 4.011 ( 2.615 -4.529 10.728) 11.935 4.294 ( 2.441 -4.227 -3.135) 5.801 4.711 ( -9.923 17.187 2.719) 20.031 4.861 ( -10.283 17.811 -3.460) 20.856 5.341 ( 3.006 -5.207 5.013) 7.828 5.471 ( 2.214 -3.835 0.267) 4.436 6.005 ( 4.998 -8.657 17.122) 19.827 6.887 ( -4.229 7.325 -11.491) 14.269 7.130 ( -0.025 0.043 -9.895) 9.895 7.241 ( 0.939 -1.627 -9.099) 9.291 7.597 ( -3.010 5.213 14.377) 15.586 8.093 ( 5.454 -9.446 2.654) 11.226 8.506 ( -3.196 5.536 -5.467) 8.412 8.847 ( 0.177 -0.307 -13.684) 13.689 9.573 ( -10.536 18.248 10.941) 23.742 9.747 ( -1.822 3.156 1.649) 4.000 13.338 ( 9.004 -15.595 4.248) 18.502 13.546 ( 0.235 -0.407 -3.946) 3.974 ======================= Grid point 359 (60/90) ======================= q-point: ( 0.31 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.637 ( 1.446 2.505 -0.217) 2.900 2.662 ( 0.981 1.699 -0.905) 2.161 2.847 ( -0.803 -1.390 8.235) 8.390 3.324 ( 0.976 1.691 -12.440) 12.592 3.531 ( 3.623 6.275 0.695) 7.279 3.583 ( 0.308 0.533 -2.580) 2.653 3.956 ( -1.733 -3.001 10.837) 11.377 4.242 ( -0.809 -1.400 -2.902) 3.322 4.933 ( 7.417 12.847 3.058) 15.146 5.084 ( 6.089 10.547 -3.393) 12.642 5.249 ( -2.968 -5.141 4.172) 7.256 5.389 ( -3.428 -5.937 -1.923) 7.120 5.909 ( -1.699 -2.942 20.798) 21.074 6.982 ( 2.161 3.742 -19.867) 20.331 7.124 ( 1.453 2.517 -6.613) 7.223 7.215 ( -2.191 -3.795 -11.188) 12.016 7.658 ( 6.297 10.907 16.996) 21.154 7.980 ( -8.430 -14.600 10.447) 19.834 8.577 ( 5.370 9.300 -8.504) 13.698 8.807 ( -4.802 -8.317 -10.022) 13.880 9.718 ( 7.304 12.652 6.403) 15.950 9.860 ( -1.440 -2.493 -0.137) 2.882 13.165 ( -4.037 -6.992 8.315) 11.589 13.545 ( 0.188 0.326 -6.738) 6.748 ======================= Grid point 542 (61/90) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.904 ( -0.000 0.000 -22.159) 22.159 0.904 ( -0.000 -0.000 -22.159) 22.159 0.904 ( 0.000 -0.000 22.159) 22.159 0.904 ( -0.000 0.000 22.159) 22.159 2.081 ( -0.000 -0.000 -49.877) 49.877 2.081 ( -0.000 -0.000 49.877) 49.877 2.511 ( 0.000 0.000 -11.277) 11.277 2.511 ( -0.000 0.000 -11.277) 11.277 2.511 ( 0.000 -0.000 11.277) 11.277 2.511 ( -0.000 0.000 11.277) 11.277 5.169 ( 0.000 -0.000 -22.596) 22.596 5.169 ( 0.000 -0.000 22.596) 22.596 5.658 ( 0.000 0.000 -14.137) 14.137 5.658 ( 0.000 0.000 -14.137) 14.137 5.658 ( -0.000 0.000 14.137) 14.137 5.658 ( 0.000 -0.000 14.137) 14.137 7.210 ( 0.000 0.000 -7.601) 7.601 7.210 ( 0.000 -0.000 -7.601) 7.601 7.210 ( 0.000 0.000 7.601) 7.601 7.210 ( 0.000 0.000 7.601) 7.601 13.410 ( -0.000 0.000 -10.194) 10.194 13.410 ( 0.000 -0.000 10.194) 10.194 14.284 ( -0.000 0.000 -6.447) 6.447 14.284 ( 0.000 0.000 6.447) 6.447 ======================= Grid point 544 (62/90) ======================= q-point: ( 0.06 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.058 ( 12.157 7.019 -19.942) 24.387 1.058 ( 12.157 7.019 19.942) 24.387 1.257 ( 22.360 12.909 -17.751) 31.332 1.257 ( 22.360 12.909 17.751) 31.332 2.161 ( 8.332 4.810 -44.978) 45.995 2.161 ( 8.332 4.810 44.978) 45.995 2.549 ( 3.353 1.936 -10.981) 11.644 2.549 ( 3.353 1.936 10.981) 11.644 2.637 ( 11.181 6.455 -11.007) 16.966 2.637 ( 11.181 6.455 11.007) 16.966 4.792 ( -15.784 -9.113 -8.839) 20.256 4.792 ( -15.784 -9.113 8.839) 20.256 5.728 ( 5.957 3.439 -12.448) 14.222 5.728 ( 5.957 3.439 12.448) 14.222 6.259 ( 32.404 18.708 -19.210) 42.060 6.259 ( 32.404 18.708 19.210) 42.060 7.119 ( -6.658 -3.844 -9.676) 12.358 7.119 ( -6.658 -3.844 9.676) 12.358 7.180 ( -2.593 -1.497 -6.952) 7.569 7.180 ( -2.593 -1.497 6.952) 7.569 13.367 ( -4.918 -2.839 -7.294) 9.244 13.367 ( -4.918 -2.839 7.294) 9.244 14.137 ( -10.531 -6.080 -6.967) 14.014 14.137 ( -10.531 -6.080 6.967) 14.014 ======================= Grid point 546 (63/90) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 209 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.388 ( 15.471 8.932 -16.376) 24.235 1.388 ( 15.471 8.932 16.376) 24.235 1.644 ( 10.721 6.190 -21.865) 25.126 1.644 ( 10.721 6.190 21.865) 25.126 2.487 ( 17.990 10.387 -25.616) 32.981 2.487 ( 17.990 10.387 25.616) 32.981 2.661 ( 6.342 3.662 -10.020) 12.411 2.661 ( 6.342 3.662 10.020) 12.411 3.037 ( 24.032 13.875 -7.855) 28.840 3.037 ( 24.032 13.875 7.855) 28.840 4.563 ( -5.120 -2.956 -4.828) 7.633 4.563 ( -5.120 -2.956 4.828) 7.633 5.911 ( 9.513 5.493 -7.673) 13.399 5.911 ( 9.513 5.493 7.673) 13.399 6.803 ( 7.151 4.129 -11.970) 14.542 6.803 ( 7.151 4.129 11.970) 14.542 7.058 ( 9.875 5.701 -5.501) 12.660 7.058 ( 9.875 5.701 5.501) 12.660 7.100 ( -4.051 -2.339 -4.895) 6.771 7.100 ( -4.051 -2.339 4.895) 6.771 13.086 ( -21.319 -12.309 -2.947) 24.793 13.086 ( -21.319 -12.309 2.947) 24.793 13.960 ( -2.630 -1.519 -8.551) 9.075 13.960 ( -2.630 -1.519 8.551) 9.075 ======================= Grid point 548 (64/90) ======================= q-point: ( 0.19 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.724 ( 13.523 7.807 -12.511) 20.009 1.724 ( 13.523 7.807 12.511) 20.009 1.824 ( 6.581 3.800 -22.323) 23.581 1.824 ( 6.581 3.800 22.323) 23.581 2.834 ( 8.733 5.042 -8.230) 13.016 2.834 ( 8.733 5.042 8.230) 13.016 2.874 ( 15.350 8.862 -9.598) 20.156 2.874 ( 15.350 8.862 9.598) 20.156 3.662 ( 27.741 16.016 -5.887) 32.569 3.662 ( 27.741 16.016 5.887) 32.569 4.531 ( 2.289 1.321 -5.138) 5.777 4.531 ( 2.289 1.321 5.138) 5.777 6.122 ( 7.848 4.531 -1.176) 9.138 6.122 ( 7.848 4.531 1.176) 9.138 6.786 ( -1.276 -0.737 -17.019) 17.082 6.786 ( -1.276 -0.737 17.019) 17.082 7.020 ( -2.108 -1.217 -0.692) 2.531 7.020 ( -2.108 -1.217 0.692) 2.531 7.421 ( 15.916 9.189 -7.569) 19.876 7.421 ( 15.916 9.189 7.569) 19.876 12.427 ( -34.917 -20.159 -4.673) 40.589 12.427 ( -34.917 -20.159 4.673) 40.589 13.995 ( 4.132 2.385 -8.834) 10.040 13.995 ( 4.132 2.385 8.834) 10.040 ======================= Grid point 550 (65/90) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 209 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.977 ( 7.097 4.097 -18.052) 19.825 1.977 ( 7.097 4.097 18.052) 19.825 1.992 ( 9.867 5.697 -8.182) 14.027 1.992 ( 9.867 5.697 8.182) 14.027 3.051 ( 9.999 5.773 -5.908) 12.969 3.051 ( 9.999 5.773 5.908) 12.969 3.182 ( 11.492 6.635 -6.487) 14.770 3.182 ( 11.492 6.635 6.487) 14.770 4.148 ( 12.418 7.170 -7.923) 16.383 4.148 ( 12.418 7.170 7.923) 16.383 4.717 ( 14.988 8.653 -2.707) 17.517 4.717 ( 14.988 8.653 2.707) 17.517 6.226 ( 0.979 0.565 -4.103) 4.256 6.226 ( 0.979 0.565 4.103) 4.256 6.811 ( 3.613 2.086 -19.119) 19.569 6.811 ( 3.613 2.086 19.119) 19.569 7.037 ( 3.664 2.115 -6.014) 7.353 7.037 ( 3.664 2.115 6.014) 7.353 7.770 ( 15.332 8.852 -8.016) 19.434 7.770 ( 15.332 8.852 8.016) 19.434 11.548 ( -41.196 -23.784 -6.288) 47.983 11.548 ( -41.196 -23.784 6.288) 47.983 14.096 ( 4.043 2.334 -8.750) 9.917 14.096 ( 4.043 2.334 8.750) 9.917 ======================= Grid point 552 (66/90) ======================= q-point: ( 0.31 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.152 ( 8.170 4.717 -13.132) 16.169 2.152 ( 8.170 4.717 13.132) 16.169 2.178 ( 6.577 3.797 -4.623) 8.891 2.178 ( 6.577 3.797 4.623) 8.891 3.277 ( 9.508 5.490 -3.958) 11.671 3.277 ( 9.508 5.490 3.958) 11.671 3.389 ( 6.448 3.723 -11.164) 13.420 3.389 ( 6.448 3.723 11.164) 13.420 4.298 ( 3.469 2.003 -4.249) 5.840 4.298 ( 3.469 2.003 4.249) 5.840 5.107 ( 16.202 9.354 -4.006) 19.133 5.107 ( 16.202 9.354 4.006) 19.133 6.195 ( -2.699 -1.558 -6.689) 7.380 6.195 ( -2.699 -1.558 6.689) 7.380 6.947 ( 8.083 4.667 -22.505) 24.364 6.947 ( 8.083 4.667 22.505) 24.364 7.156 ( 5.801 3.349 -11.318) 13.152 7.156 ( 5.801 3.349 11.318) 13.152 8.133 ( 16.038 9.260 -10.150) 21.118 8.133 ( 16.038 9.260 10.150) 21.118 10.595 ( -41.049 -23.700 -8.867) 48.222 10.595 ( -41.049 -23.700 8.867) 48.222 14.159 ( 1.248 0.721 -9.613) 9.720 14.159 ( 1.248 0.721 9.613) 9.720 ======================= Grid point 554 (67/90) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 209 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.299 ( 4.124 2.381 -3.491) 5.905 2.299 ( 4.124 2.381 3.491) 5.905 2.341 ( 8.149 4.705 -9.831) 13.609 2.341 ( 8.149 4.705 9.831) 13.609 3.471 ( 7.322 4.227 -2.768) 8.896 3.471 ( 7.322 4.227 2.768) 8.896 3.475 ( 1.368 0.790 -14.602) 14.687 3.475 ( 1.368 0.790 14.602) 14.687 4.365 ( 2.755 1.591 -3.576) 4.787 4.365 ( 2.755 1.591 3.576) 4.787 5.397 ( 9.080 5.242 -6.987) 12.599 5.397 ( 9.080 5.242 6.987) 12.599 6.135 ( -2.236 -1.291 -9.081) 9.441 6.135 ( -2.236 -1.291 9.081) 9.441 7.165 ( 10.581 6.109 -25.974) 28.704 7.165 ( 10.581 6.109 25.974) 28.704 7.271 ( 3.992 2.305 -12.724) 13.533 7.271 ( 3.992 2.305 12.724) 13.533 8.435 ( 7.568 4.369 -15.550) 17.837 8.435 ( 7.568 4.369 15.550) 17.837 9.768 ( -28.274 -16.324 -13.870) 35.472 9.768 ( -28.274 -16.324 13.870) 35.472 14.154 ( -1.423 -0.821 -11.910) 12.023 14.154 ( -1.423 -0.821 11.910) 12.023 ======================= Grid point 556 (68/90) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.369 ( 2.058 1.188 -4.148) 4.781 2.369 ( 2.058 1.188 4.148) 4.781 2.504 ( 5.536 3.196 -9.827) 11.723 2.504 ( 5.536 3.196 9.827) 11.723 3.474 ( -0.863 -0.498 -14.126) 14.162 3.474 ( -0.863 -0.498 14.126) 14.162 3.602 ( 3.959 2.285 -2.135) 5.045 3.602 ( 3.959 2.285 2.135) 5.045 4.421 ( 1.978 1.142 -5.405) 5.868 4.421 ( 1.978 1.142 5.405) 5.868 5.533 ( 3.241 1.871 -8.198) 9.012 5.533 ( 3.241 1.871 8.198) 9.012 6.099 ( -0.943 -0.545 -11.339) 11.391 6.099 ( -0.943 -0.545 11.339) 11.391 7.335 ( 1.703 0.983 -10.877) 11.053 7.335 ( 1.703 0.983 10.877) 11.053 7.407 ( 10.061 5.809 -30.878) 32.992 7.407 ( 10.061 5.809 30.878) 32.992 8.353 ( -12.702 -7.334 -17.381) 22.743 8.353 ( -12.702 -7.334 17.381) 22.743 9.442 ( -1.929 -1.114 -9.595) 9.851 9.442 ( -1.929 -1.114 9.595) 9.851 14.111 ( -1.898 -1.096 -14.650) 14.813 14.111 ( -1.898 -1.096 14.650) 14.813 ======================= Grid point 558 (69/90) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.392 ( 0.000 0.000 -4.544) 4.544 2.392 ( 0.000 0.000 4.544) 4.544 2.571 ( 0.000 0.000 -10.835) 10.835 2.571 ( 0.000 0.000 10.835) 10.835 3.460 ( 0.000 0.000 -13.016) 13.016 3.460 ( 0.000 0.000 13.016) 13.016 3.647 ( 0.000 0.000 -1.924) 1.924 3.647 ( 0.000 0.000 1.924) 1.924 4.445 ( 0.000 0.000 -5.674) 5.674 4.445 ( 0.000 0.000 5.674) 5.674 5.566 ( 0.000 0.000 -7.878) 7.878 5.566 ( 0.000 0.000 7.878) 7.878 6.088 ( 0.000 0.000 -12.244) 12.244 6.088 ( 0.000 0.000 12.244) 12.244 7.354 ( 0.000 0.000 -9.139) 9.139 7.354 ( 0.000 0.000 9.139) 9.139 7.555 ( 0.000 0.000 -38.933) 38.933 7.555 ( 0.000 0.000 38.933) 38.933 8.141 ( 0.000 0.000 -19.488) 19.488 8.141 ( 0.000 0.000 19.488) 19.488 9.455 ( 0.000 0.000 -1.926) 1.926 9.455 ( 0.000 0.000 1.926) 1.926 14.086 ( 0.000 0.000 -15.922) 15.922 14.086 ( 0.000 0.000 15.922) 15.922 ======================= Grid point 578 (70/90) ======================= q-point: ( 0.06 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( 9.103 15.767 -16.621) 24.652 1.300 ( 9.103 15.767 16.621) 24.652 1.568 ( 8.073 13.983 -19.425) 25.259 1.568 ( 8.073 13.983 19.425) 25.259 2.374 ( 9.269 16.055 -31.492) 36.544 2.374 ( 9.269 16.055 31.492) 36.544 2.639 ( 4.228 7.324 -10.575) 13.540 2.639 ( 4.228 7.324 10.575) 13.540 2.889 ( 11.350 19.659 -8.949) 24.400 2.889 ( 11.350 19.659 8.949) 24.400 4.602 ( -4.290 -7.430 -4.947) 9.903 4.602 ( -4.290 -7.430 4.947) 9.903 5.859 ( 5.405 9.361 -9.321) 14.273 5.859 ( 5.405 9.361 9.321) 14.273 6.731 ( 12.556 21.747 -9.969) 27.018 6.731 ( 12.556 21.747 9.969) 27.018 7.006 ( -2.577 -4.464 -8.159) 9.651 7.006 ( -2.577 -4.464 8.159) 9.651 7.138 ( -1.295 -2.242 -5.070) 5.693 7.138 ( -1.295 -2.242 5.070) 5.693 13.207 ( -8.902 -15.419 -3.272) 18.103 13.207 ( -8.902 -15.419 3.272) 18.103 13.979 ( -3.851 -6.671 -8.250) 11.287 13.979 ( -3.851 -6.671 8.250) 11.287 ======================= Grid point 580 (71/90) ======================= q-point: ( 0.12 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.618 ( 10.142 12.474 -9.007) 18.428 1.618 ( 10.142 12.474 9.007) 18.428 1.784 ( 6.028 8.707 -17.415) 20.382 1.784 ( 6.028 8.707 17.415) 20.382 2.689 ( 10.886 9.107 -11.973) 18.569 2.689 ( 10.886 9.107 11.973) 18.569 2.845 ( 7.094 14.249 -9.074) 18.322 2.845 ( 7.094 14.249 9.074) 18.322 3.408 ( 22.388 22.892 -4.296) 32.307 3.408 ( 22.388 22.892 4.296) 32.307 4.524 ( -0.380 -0.333 -4.923) 4.949 4.524 ( -0.380 -0.333 4.923) 4.949 6.068 ( 6.907 9.647 -3.929) 12.499 6.068 ( 6.907 9.647 3.929) 12.499 6.819 ( -3.365 -1.608 -13.674) 14.173 6.819 ( -3.365 -1.608 13.674) 14.173 7.047 ( -1.072 -0.756 -3.631) 3.860 7.047 ( -1.072 -0.756 3.631) 3.860 7.265 ( 12.973 12.098 -5.662) 18.620 7.265 ( 12.973 12.098 5.662) 18.620 12.721 ( -23.843 -24.511 -2.341) 34.274 12.721 ( -23.843 -24.511 2.341) 34.274 13.937 ( 2.424 -0.495 -8.474) 8.828 13.937 ( 2.424 -0.495 8.474) 8.828 ======================= Grid point 582 (72/90) ======================= q-point: ( 0.19 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.854 ( 7.819 5.145 -10.099) 13.770 1.854 ( 7.819 5.145 10.099) 13.770 1.999 ( 5.874 13.537 -6.394) 16.082 1.999 ( 5.874 13.537 6.394) 16.082 2.943 ( 10.170 7.302 -4.157) 13.192 2.943 ( 10.170 7.302 4.157) 13.192 3.120 ( 7.661 13.784 -3.144) 16.080 3.120 ( 7.661 13.784 3.144) 16.080 3.982 ( 18.499 15.014 -5.959) 24.559 3.982 ( 18.499 15.014 5.959) 24.559 4.597 ( 7.295 5.873 -3.390) 9.960 4.597 ( 7.295 5.873 3.390) 9.960 6.242 ( 2.787 6.959 -2.221) 7.819 6.242 ( 2.787 6.959 2.221) 7.819 6.782 ( 0.185 0.226 -14.580) 14.583 6.782 ( 0.185 0.226 14.580) 14.583 7.043 ( 0.244 4.118 -2.349) 4.747 7.043 ( 0.244 4.118 2.349) 4.747 7.606 ( 14.237 9.751 -6.313) 18.375 7.606 ( 14.237 9.751 6.313) 18.375 11.958 ( -34.416 -26.802 -4.526) 43.856 11.958 ( -34.416 -26.802 4.526) 43.856 14.007 ( 5.633 -1.319 -8.133) 9.981 14.007 ( 5.633 -1.319 8.133) 9.981 ======================= Grid point 584 (73/90) ======================= q-point: ( 0.25 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.030 ( 7.998 4.166 -10.997) 14.222 2.030 ( 7.998 4.166 10.997) 14.222 2.214 ( 3.094 13.557 -6.500) 15.350 2.214 ( 3.094 13.557 6.500) 15.350 3.185 ( 9.365 7.161 -1.482) 11.882 3.185 ( 9.365 7.161 1.482) 11.882 3.356 ( 5.353 11.022 -4.450) 13.036 3.356 ( 5.353 11.022 4.450) 13.036 4.257 ( 4.923 4.261 -5.772) 8.701 4.257 ( 4.923 4.261 5.772) 8.701 4.908 ( 16.718 9.733 -1.715) 19.420 4.908 ( 16.718 9.733 1.715) 19.420 6.294 ( -3.563 6.050 -6.202) 9.368 6.294 ( -3.563 6.050 6.202) 9.368 6.837 ( 5.650 1.163 -15.559) 16.594 6.837 ( 5.650 1.163 15.559) 16.594 7.139 ( 3.429 7.401 -4.820) 9.474 7.139 ( 3.429 7.401 4.820) 9.474 7.963 ( 15.515 11.082 -7.956) 20.659 7.963 ( 15.515 11.082 7.956) 20.659 11.055 ( -39.684 -25.563 -5.702) 47.548 11.055 ( -39.684 -25.563 5.702) 47.548 14.077 ( 5.326 -4.293 -8.327) 10.777 14.077 ( 5.326 -4.293 8.327) 10.777 ======================= Grid point 586 (74/90) ======================= q-point: ( 0.31 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.212 ( 8.004 4.499 -7.548) 11.886 2.212 ( 8.004 4.499 7.548) 11.886 2.372 ( 0.596 12.328 -6.170) 13.799 2.372 ( 0.596 12.328 6.170) 13.799 3.379 ( 6.381 2.992 -8.154) 10.777 3.379 ( 6.381 2.992 8.154) 10.777 3.524 ( 1.923 11.509 -5.407) 12.861 3.524 ( 1.923 11.509 5.407) 12.861 4.335 ( 2.270 1.736 -2.716) 3.943 4.335 ( 2.270 1.736 2.716) 3.943 5.247 ( 13.147 4.870 -3.865) 14.543 5.247 ( 13.147 4.870 3.865) 14.543 6.271 ( -6.674 8.379 -7.052) 12.825 6.271 ( -6.674 8.379 7.052) 12.825 6.990 ( 10.322 0.907 -14.464) 17.793 6.990 ( 10.322 0.907 14.464) 17.793 7.277 ( 3.520 7.694 -2.559) 8.840 7.277 ( 3.520 7.694 2.559) 8.840 8.329 ( 12.871 10.537 -11.739) 20.360 8.329 ( 12.871 10.537 11.739) 20.360 10.154 ( -36.649 -20.282 -10.097) 43.087 10.154 ( -36.649 -20.282 10.097) 43.087 14.097 ( 3.379 -6.796 -9.843) 12.429 14.097 ( 3.379 -6.796 9.843) 12.429 ======================= Grid point 588 (75/90) ======================= q-point: ( 0.38 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.375 ( 4.608 5.364 -4.562) 8.415 2.375 ( 4.608 5.364 4.562) 8.415 2.486 ( 0.499 9.399 -7.168) 11.831 2.486 ( 0.499 9.399 7.168) 11.831 3.447 ( 1.581 -1.652 -13.145) 13.342 3.447 ( 1.581 -1.652 13.145) 13.342 3.663 ( -0.368 12.963 -3.486) 13.429 3.663 ( -0.368 12.963 3.486) 13.429 4.387 ( 2.514 0.482 -4.947) 5.570 4.387 ( 2.514 0.482 4.947) 5.570 5.449 ( 7.397 0.981 -6.060) 9.613 5.449 ( 7.397 0.981 6.060) 9.613 6.244 ( -7.328 10.623 -6.482) 14.442 6.244 ( -7.328 10.623 6.482) 14.442 7.170 ( 10.077 -2.221 -5.863) 11.868 7.170 ( 10.077 -2.221 5.863) 11.868 7.415 ( 3.523 8.997 -11.372) 14.922 7.415 ( 3.523 8.997 11.372) 14.922 8.491 ( -5.188 1.486 -16.237) 17.110 8.491 ( -5.188 1.486 16.237) 17.110 9.536 ( -15.077 -6.994 -13.664) 21.516 9.536 ( -15.077 -6.994 13.664) 21.516 14.067 ( 1.944 -7.627 -12.339) 14.636 14.067 ( 1.944 -7.627 12.339) 14.636 ======================= Grid point 590 (76/90) ======================= q-point: ( 0.44 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.459 ( -1.717 6.881 -3.354) 7.845 2.459 ( -1.717 6.881 3.354) 7.845 2.570 ( 0.730 4.051 -9.648) 10.490 2.570 ( 0.730 4.051 9.648) 10.490 3.437 ( 0.538 -2.295 -12.407) 12.629 3.437 ( 0.538 -2.295 12.407) 12.629 3.749 ( -4.015 11.589 -2.650) 12.547 3.749 ( -4.015 11.589 2.650) 12.547 4.424 ( 1.783 -1.001 -5.685) 6.042 4.424 ( 1.783 -1.001 5.685) 6.042 5.534 ( 2.722 -0.659 -7.495) 8.001 5.534 ( 2.722 -0.659 7.495) 8.001 6.231 ( -7.200 11.756 -6.480) 15.233 6.231 ( -7.200 11.756 6.480) 15.233 7.263 ( 5.499 -5.503 -4.589) 9.032 7.263 ( 5.499 -5.503 4.589) 9.032 7.573 ( 3.180 8.209 -30.334) 31.586 7.573 ( 3.180 8.209 30.334) 31.586 8.260 ( -13.189 -0.810 -15.216) 20.153 8.260 ( -13.189 -0.810 15.216) 20.153 9.445 ( 0.898 0.718 -5.320) 5.443 9.445 ( 0.898 0.718 5.320) 5.443 14.030 ( 2.561 -6.803 -14.360) 16.095 14.030 ( 2.561 -6.803 14.360) 16.095 ======================= Grid point 612 (77/90) ======================= q-point: ( 0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 209 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.813 ( 4.522 7.832 -10.810) 14.095 1.813 ( 4.522 7.832 10.810) 14.095 2.022 ( 8.251 14.291 -2.382) 16.673 2.022 ( 8.251 14.291 2.382) 16.673 2.884 ( 6.224 10.780 -4.939) 13.392 2.884 ( 6.224 10.780 4.939) 13.392 3.137 ( 8.299 14.374 -3.718) 17.009 3.137 ( 8.299 14.374 3.718) 17.009 3.882 ( 13.191 22.848 -2.020) 26.460 3.882 ( 13.191 22.848 2.020) 26.460 4.567 ( 3.073 5.322 -3.527) 7.085 4.567 ( 3.073 5.322 3.527) 7.085 6.251 ( 4.491 7.779 -0.621) 9.004 6.251 ( 4.491 7.779 0.621) 9.004 6.792 ( -0.192 -0.332 -10.733) 10.740 6.792 ( -0.192 -0.332 10.733) 10.740 7.072 ( 1.906 3.301 -1.333) 4.038 7.072 ( 1.906 3.301 1.333) 4.038 7.517 ( 7.995 13.848 -1.895) 16.103 7.517 ( 7.995 13.848 1.895) 16.103 12.133 ( -19.909 -34.484 -2.825) 39.919 12.133 ( -19.909 -34.484 2.825) 39.919 13.939 ( 0.268 0.465 -7.438) 7.457 13.939 ( 0.268 0.465 7.438) 7.457 ======================= Grid point 614 (78/90) ======================= q-point: ( 0.19 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.967 ( 5.614 6.601 -11.830) 14.664 1.967 ( 5.614 6.601 11.830) 14.664 2.294 ( 5.603 15.386 -5.456) 17.259 2.294 ( 5.603 15.386 5.456) 17.259 3.104 ( 7.956 8.260 -2.030) 11.647 3.104 ( 7.956 8.260 2.030) 11.647 3.401 ( 5.828 14.420 -0.166) 15.554 3.401 ( 5.828 14.420 0.166) 15.554 4.217 ( 6.688 8.614 -3.732) 11.527 4.217 ( 6.688 8.614 3.732) 11.527 4.768 ( 10.815 11.023 -0.267) 15.445 4.768 ( 10.815 11.023 0.267) 15.445 6.361 ( 1.721 4.431 -4.986) 6.889 6.361 ( 1.721 4.431 4.986) 6.889 6.816 ( 1.018 3.733 -9.255) 10.031 6.816 ( 1.018 3.733 9.255) 10.031 7.167 ( 2.487 7.370 -2.880) 8.294 7.167 ( 2.487 7.370 2.880) 8.294 7.835 ( 13.044 14.204 -3.696) 19.636 7.835 ( 13.044 14.204 3.696) 19.636 11.382 ( -29.143 -31.211 -1.991) 42.748 11.382 ( -29.143 -31.211 1.991) 42.748 13.947 ( 2.742 -4.447 -6.647) 8.454 13.947 ( 2.742 -4.447 6.647) 8.454 ======================= Grid point 616 (79/90) ======================= q-point: ( 0.25 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 386 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.140 ( 6.760 6.641 -8.422) 12.678 2.140 ( 6.760 6.641 8.422) 12.678 2.506 ( 1.255 15.544 -5.043) 16.389 2.506 ( 1.255 15.544 5.043) 16.389 3.296 ( 6.877 3.752 -9.258) 12.128 3.296 ( 6.877 3.752 9.258) 12.128 3.624 ( 3.191 15.568 -1.425) 15.956 3.624 ( 3.191 15.568 1.425) 15.956 4.329 ( 1.406 3.197 -2.339) 4.203 4.329 ( 1.406 3.197 2.339) 4.203 5.080 ( 12.693 7.597 -0.472) 14.800 5.080 ( 12.693 7.597 0.472) 14.800 6.413 ( -0.493 4.505 -8.634) 9.751 6.413 ( -0.493 4.505 8.634) 9.751 6.901 ( 3.359 5.910 -9.438) 11.631 6.901 ( 3.359 5.910 9.438) 11.631 7.291 ( 3.377 7.466 -5.507) 9.872 7.291 ( 3.377 7.466 5.507) 9.872 8.222 ( 13.909 15.166 -7.907) 22.045 8.222 ( 13.909 15.166 7.907) 22.045 10.556 ( -33.800 -24.500 -4.724) 42.012 10.556 ( -33.800 -24.500 4.725) 42.012 13.939 ( 4.113 -9.061 -6.958) 12.142 13.939 ( 4.113 -9.061 6.958) 12.142 ======================= Grid point 618 (80/90) ======================= q-point: ( 0.31 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.322 ( 6.793 6.166 -5.587) 10.741 2.322 ( 6.793 6.166 5.587) 10.741 2.644 ( -2.563 14.760 -4.271) 15.578 2.644 ( -2.563 14.760 4.271) 15.578 3.397 ( 3.102 -0.530 -13.240) 13.609 3.397 ( 3.102 -0.530 13.240) 13.609 3.820 ( 0.704 17.093 -2.291) 17.261 3.820 ( 0.704 17.093 2.291) 17.261 4.364 ( 0.588 1.313 -4.800) 5.011 4.364 ( 0.588 1.313 4.800) 5.011 5.323 ( 9.376 3.404 -2.119) 10.197 5.323 ( 9.376 3.404 2.119) 10.197 6.438 ( -2.658 6.156 -9.482) 11.614 6.438 ( -2.658 6.156 9.482) 11.614 7.031 ( 5.394 3.660 -6.405) 9.138 7.031 ( 5.394 3.660 6.405) 9.138 7.431 ( 4.242 7.985 -10.911) 14.171 7.431 ( 4.242 7.985 10.911) 14.171 8.541 ( 5.585 10.550 -12.311) 17.148 8.541 ( 5.585 10.550 12.311) 17.148 9.817 ( -27.431 -13.261 -11.816) 32.679 9.817 ( -27.431 -13.261 11.816) 32.679 13.910 ( 4.408 -11.410 -8.300) 14.782 13.910 ( 4.408 -11.410 8.300) 14.782 ======================= Grid point 620 (81/90) ======================= q-point: ( 0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 386 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.478 ( 4.559 4.649 -5.412) 8.467 2.478 ( 4.559 4.649 5.412) 8.467 2.713 ( -5.215 12.957 -3.476) 14.393 2.713 ( -5.215 12.957 3.476) 14.393 3.408 ( 0.439 -2.014 -12.443) 12.612 3.408 ( 0.439 -2.014 12.443) 12.612 3.972 ( -3.522 17.575 -2.469) 18.094 3.972 ( -3.522 17.575 2.469) 18.094 4.380 ( 1.141 -1.074 -5.781) 5.990 4.380 ( 1.141 -1.074 5.781) 5.990 5.471 ( 5.126 1.457 -4.421) 6.924 5.471 ( 5.126 1.457 4.421) 6.924 6.449 ( -3.945 7.628 -7.187) 11.199 6.449 ( -3.945 7.628 7.188) 11.199 7.128 ( 4.331 -1.736 -1.814) 5.006 7.128 ( 4.331 -1.736 1.814) 5.006 7.598 ( 4.556 9.758 -21.381) 23.939 7.598 ( 4.556 9.758 21.381) 23.939 8.518 ( -14.019 1.887 -9.903) 17.268 8.518 ( -14.019 1.887 9.903) 17.268 9.479 ( -5.463 0.744 -11.244) 12.523 9.479 ( -5.463 0.744 11.244) 12.523 13.873 ( 4.754 -11.432 -9.852) 15.823 13.873 ( 4.754 -11.432 9.852) 15.823 ======================= Grid point 622 (82/90) ======================= q-point: ( 0.44 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.545 ( -0.896 1.552 -5.925) 6.190 2.545 ( -0.896 1.552 5.925) 6.190 2.730 ( -6.670 11.552 -3.207) 13.719 2.730 ( -6.670 11.552 3.207) 13.719 3.398 ( 0.860 -1.490 -11.126) 11.258 3.398 ( 0.860 -1.490 11.126) 11.258 4.031 ( -9.273 16.061 -2.157) 18.670 4.031 ( -9.273 16.061 2.157) 18.670 4.384 ( 1.554 -2.692 -5.412) 6.241 4.384 ( 1.554 -2.692 5.412) 6.241 5.523 ( 0.383 -0.663 -5.612) 5.664 5.523 ( 0.383 -0.663 5.612) 5.664 6.453 ( -4.688 8.121 -4.783) 10.526 6.453 ( -4.688 8.121 4.783) 10.526 7.153 ( 2.713 -4.699 -1.282) 5.576 7.153 ( 2.713 -4.699 1.282) 5.576 7.714 ( -3.301 5.718 -29.136) 29.874 7.714 ( -3.301 5.718 29.136) 29.874 8.346 ( -5.381 9.320 -7.787) 13.284 8.346 ( -5.381 9.320 7.787) 13.284 9.468 ( -1.203 2.083 -6.949) 7.353 9.468 ( -1.203 2.083 6.949) 7.353 13.856 ( 6.026 -10.438 -10.544) 16.014 13.856 ( 6.026 -10.438 10.544) 16.014 ======================= Grid point 648 (83/90) ======================= q-point: ( 0.19 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.114 ( 4.704 8.148 -8.688) 12.806 2.114 ( 4.704 8.148 8.688) 12.806 2.583 ( 7.734 13.396 -4.119) 16.007 2.583 ( 7.734 13.396 4.119) 16.007 3.247 ( 3.472 6.014 -9.205) 11.531 3.247 ( 3.472 6.014 9.205) 11.531 3.681 ( 7.901 13.685 -0.392) 15.807 3.681 ( 7.901 13.685 0.392) 15.807 4.337 ( 2.360 4.088 -1.550) 4.968 4.337 ( 2.360 4.088 1.550) 4.968 5.000 ( 6.777 11.738 -2.143) 13.722 5.000 ( 6.777 11.738 2.143) 13.722 6.421 ( 1.246 2.158 -8.333) 8.698 6.421 ( 1.246 2.158 8.333) 8.698 6.921 ( 3.641 6.306 -4.580) 8.602 6.921 ( 3.641 6.306 4.580) 8.602 7.303 ( 3.669 6.354 -7.466) 10.468 7.303 ( 3.669 6.354 7.466) 10.468 8.173 ( 11.115 19.251 -5.517) 22.904 8.173 ( 11.115 19.251 5.517) 22.904 10.740 ( -19.180 -33.220 -3.277) 38.499 10.740 ( -19.180 -33.220 3.277) 38.499 13.846 ( -3.112 -5.391 -5.286) 8.167 13.846 ( -3.112 -5.391 5.286) 8.167 ======================= Grid point 650 (84/90) ======================= q-point: ( 0.25 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.282 ( 5.593 7.567 -5.077) 10.692 2.282 ( 5.593 7.567 5.077) 10.692 2.806 ( 2.037 14.165 -3.322) 14.691 2.806 ( 2.037 14.165 3.322) 14.691 3.338 ( 3.189 0.852 -13.614) 14.009 3.338 ( 3.189 0.852 13.614) 14.009 3.931 ( 5.009 14.164 -0.235) 15.026 3.931 ( 5.009 14.164 0.235) 15.026 4.396 ( 0.047 4.229 -5.854) 7.222 4.396 ( 0.047 4.229 5.854) 7.222 5.216 ( 7.777 6.383 -1.046) 10.115 5.216 ( 7.777 6.383 1.046) 10.115 6.458 ( 1.562 0.609 -13.121) 13.227 6.458 ( 1.562 0.609 13.121) 13.227 7.039 ( 2.001 6.366 -3.157) 7.382 7.039 ( 2.001 6.366 3.157) 7.382 7.434 ( 4.234 7.435 -13.562) 16.035 7.434 ( 4.234 7.435 13.562) 16.035 8.537 ( 9.282 15.396 -9.100) 20.150 8.537 ( 9.282 15.396 9.100) 20.150 10.105 ( -22.382 -20.447 -10.142) 31.967 10.105 ( -22.382 -20.447 10.142) 31.967 13.747 ( 0.496 -9.766 -4.348) 10.702 13.747 ( 0.496 -9.766 4.348) 10.702 ======================= Grid point 652 (85/90) ======================= q-point: ( 0.31 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.445 ( 5.095 6.124 -3.441) 8.678 2.445 ( 5.095 6.124 3.441) 8.678 2.925 ( -3.445 12.567 -2.369) 13.245 2.925 ( -3.445 12.567 2.369) 13.245 3.378 ( 1.597 -0.548 -12.210) 12.327 3.378 ( 1.597 -0.548 12.210) 12.327 4.126 ( 3.403 10.438 -2.418) 11.242 4.126 ( 3.403 10.438 2.418) 11.242 4.427 ( -3.369 7.839 -6.546) 10.754 4.427 ( -3.369 7.839 6.546) 10.754 5.388 ( 6.761 2.810 -1.532) 7.480 5.388 ( 6.761 2.810 1.532) 7.480 6.487 ( 1.731 -0.372 -16.399) 16.495 6.487 ( 1.731 -0.372 16.399) 16.495 7.100 ( 0.282 2.060 -1.321) 2.463 7.100 ( 0.282 2.060 1.321) 2.463 7.606 ( 5.722 9.844 -18.512) 21.733 7.606 ( 5.722 9.844 18.512) 21.733 8.706 ( -3.562 4.639 -10.400) 11.932 8.706 ( -3.562 4.639 10.400) 11.932 9.657 ( -14.067 -2.222 -14.664) 20.441 9.657 ( -14.067 -2.222 14.664) 20.441 13.675 ( 3.584 -11.622 -3.677) 12.706 13.675 ( 3.584 -11.622 3.677) 12.706 ======================= Grid point 654 (86/90) ======================= q-point: ( 0.38 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.558 ( 1.848 3.590 -4.477) 6.029 2.558 ( 1.848 3.590 4.477) 6.029 2.952 ( -5.485 9.725 -2.648) 11.475 2.952 ( -5.485 9.725 2.648) 11.475 3.389 ( -0.417 1.078 -8.356) 8.436 3.389 ( -0.417 1.078 8.356) 8.436 4.244 ( 2.442 2.661 -5.571) 6.640 4.244 ( 2.442 2.661 5.571) 6.640 4.435 ( -7.904 13.503 -3.977) 16.144 4.435 ( -7.904 13.503 3.977) 16.144 5.491 ( 3.386 -0.170 -3.350) 4.766 5.491 ( 3.386 -0.170 3.351) 4.766 6.508 ( 1.277 -0.893 -16.978) 17.050 6.508 ( 1.277 -0.893 16.978) 17.050 7.103 ( 0.126 -0.899 -3.527) 3.642 7.103 ( 0.126 -0.899 3.527) 3.642 7.790 ( 2.796 8.940 -21.597) 23.540 7.790 ( 2.796 8.940 21.597) 23.540 8.565 ( -10.609 2.289 -7.546) 13.218 8.565 ( -10.609 2.289 7.546) 13.218 9.558 ( -4.464 7.194 -10.533) 13.514 9.558 ( -4.464 7.194 10.533) 13.514 13.640 ( 5.635 -11.534 -3.253) 13.243 13.640 ( 5.635 -11.534 3.253) 13.243 ======================= Grid point 682 (87/90) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 209 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.431 ( 4.199 7.273 -1.760) 8.581 2.431 ( 4.199 7.273 1.760) 8.581 3.029 ( 4.152 7.191 -4.667) 9.525 3.029 ( 4.152 7.191 4.667) 9.525 3.356 ( 1.129 1.955 -12.650) 12.850 3.356 ( 1.129 1.955 12.650) 12.850 4.131 ( 3.224 5.585 -2.128) 6.791 4.131 ( 3.224 5.585 2.128) 6.791 4.526 ( 5.211 9.026 -6.858) 12.477 4.526 ( 5.211 9.026 6.858) 12.477 5.332 ( 2.966 5.137 -0.566) 5.958 5.332 ( 2.966 5.137 0.566) 5.958 6.459 ( -0.052 -0.089 -19.624) 19.624 6.459 ( -0.052 -0.089 19.624) 19.624 7.113 ( 0.655 1.135 -1.466) 1.967 7.113 ( 0.655 1.135 1.466) 1.967 7.604 ( 5.698 9.870 -19.089) 22.232 7.604 ( 5.698 9.870 19.089) 22.232 8.753 ( 2.531 4.385 -10.166) 11.357 8.753 ( 2.531 4.385 10.166) 11.357 9.791 ( -5.788 -10.025 -16.053) 19.791 9.791 ( -5.788 -10.025 16.053) 19.791 13.577 ( -4.061 -7.034 -0.286) 8.127 13.577 ( -4.061 -7.034 0.286) 8.127 ======================= Grid point 684 (88/90) ======================= q-point: ( 0.31 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.559 ( 3.097 5.341 -1.614) 6.381 2.559 ( 3.097 5.341 1.614) 6.381 3.077 ( -2.241 1.939 -9.130) 9.599 3.077 ( -2.241 1.939 9.130) 9.599 3.427 ( 1.249 6.025 -5.300) 8.121 3.427 ( 1.249 6.025 5.300) 8.121 4.185 ( 1.991 -1.570 -5.811) 6.340 4.185 ( 1.991 -1.570 5.811) 6.340 4.704 ( -1.161 16.946 -4.805) 17.652 4.704 ( -1.161 16.946 4.805) 17.652 5.410 ( 3.795 -1.195 -2.828) 4.881 5.410 ( 3.795 -1.195 2.828) 4.881 6.462 ( 1.207 -1.423 -24.640) 24.710 6.462 ( 1.207 -1.423 24.640) 24.710 7.104 ( -0.867 -1.118 -3.827) 4.080 7.104 ( -0.867 -1.118 3.827) 4.080 7.808 ( 5.608 10.052 -19.809) 22.910 7.808 ( 5.608 10.052 19.809) 22.910 8.696 ( -6.211 -4.858 -13.231) 15.402 8.696 ( -6.211 -4.858 13.231) 15.402 9.715 ( -3.076 6.279 -11.614) 13.556 9.715 ( -3.076 6.279 11.614) 13.556 13.475 ( 0.947 -8.160 -3.938) 9.110 13.475 ( 0.947 -8.160 3.938) 9.110 ======================= Grid point 686 (89/90) ======================= q-point: ( 0.38 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 209 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.618 ( -1.349 2.336 -2.526) 3.696 2.618 ( -1.349 2.336 2.526) 3.696 3.056 ( -0.810 1.403 -10.263) 10.390 3.056 ( -0.810 1.403 10.263) 10.390 3.472 ( -3.567 6.178 -1.212) 7.236 3.472 ( -3.567 6.178 1.212) 7.236 4.192 ( 2.409 -4.172 -7.189) 8.654 4.192 ( 2.409 -4.172 7.189) 8.654 4.782 ( -10.086 17.470 -4.083) 20.581 4.782 ( -10.086 17.470 4.083) 20.581 5.437 ( 3.245 -5.621 -3.689) 7.466 5.437 ( 3.245 -5.621 3.689) 7.466 6.467 ( 1.216 -2.107 -26.241) 26.353 6.467 ( 1.216 -2.107 26.241) 26.353 7.087 ( 0.413 -0.716 -4.613) 4.687 7.087 ( 0.413 -0.716 4.613) 4.687 7.927 ( -2.744 4.754 -16.297) 17.196 7.927 ( -2.744 4.754 16.297) 17.196 8.586 ( 0.086 -0.148 -11.347) 11.348 8.586 ( 0.086 -0.148 11.347) 11.348 9.730 ( -4.934 8.545 -4.184) 10.718 9.730 ( -4.934 8.545 4.184) 10.718 13.444 ( 4.386 -7.597 -5.791) 10.511 13.444 ( 4.386 -7.597 5.791) 10.511 ======================= Grid point 718 (90/90) ======================= q-point: ( 0.31 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 6.24e-05 6.24e-05 2.25e-05 2.25e-05 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.643 ( 1.495 2.589 -0.763) 3.086 2.643 ( 1.495 2.589 0.763) 3.086 3.062 ( -0.860 -1.489 -12.675) 12.791 3.062 ( -0.860 -1.489 12.675) 12.791 3.550 ( 2.483 4.301 -1.216) 5.113 3.550 ( 2.483 4.301 1.216) 5.113 4.140 ( -1.050 -1.819 -7.279) 7.576 4.140 ( -1.050 -1.819 7.279) 7.576 5.008 ( 6.887 11.929 -4.067) 14.362 5.008 ( 6.887 11.929 4.067) 14.362 5.331 ( -3.391 -5.874 -3.747) 7.749 5.331 ( -3.391 -5.874 3.747) 7.749 6.445 ( -0.157 -0.271 -30.134) 30.136 6.445 ( -0.157 -0.271 30.134) 30.136 7.079 ( -0.532 -0.921 -2.309) 2.542 7.079 ( -0.532 -0.921 2.309) 2.542 7.975 ( 3.244 5.619 -12.083) 13.715 7.975 ( 3.244 5.619 12.083) 13.715 8.580 ( -2.772 -4.800 -9.873) 11.323 8.580 ( -2.772 -4.800 9.873) 11.323 9.826 ( 2.041 3.536 -3.661) 5.484 9.826 ( 2.041 3.536 3.661) 5.484 13.365 ( -1.652 -2.862 -10.508) 11.015 13.365 ( -1.652 -2.862 10.508) 11.015 =================== 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 2798.592 2798.592 2565.053 0.000 0.000 0.000 3/24576 20.0 392.978 392.978 413.797 0.000 0.000 0.000 3/24576 30.0 126.838 126.838 139.795 0.000 0.000 0.000 3/24576 40.0 62.996 62.996 70.908 0.000 0.000 0.000 3/24576 50.0 38.163 38.163 43.484 0.000 0.000 0.000 3/24576 60.0 26.063 26.063 29.917 0.000 0.000 0.000 3/24576 70.0 19.329 19.329 22.277 0.000 0.000 0.000 3/24576 80.0 15.204 15.204 17.554 0.000 0.000 0.000 3/24576 90.0 12.484 12.484 14.415 0.000 -0.000 0.000 3/24576 100.0 10.582 10.582 12.207 0.000 -0.000 0.000 3/24576 110.0 9.190 9.190 10.581 0.000 -0.000 0.000 3/24576 120.0 8.131 8.131 9.339 0.000 -0.000 0.000 3/24576 130.0 7.301 7.301 8.362 0.000 -0.000 0.000 3/24576 140.0 6.632 6.632 7.575 0.000 -0.000 0.000 3/24576 150.0 6.082 6.082 6.926 0.000 -0.000 0.000 3/24576 160.0 5.621 5.621 6.384 0.000 -0.000 0.000 3/24576 170.0 5.230 5.230 5.922 0.000 -0.000 0.000 3/24576 180.0 4.892 4.892 5.525 0.000 -0.000 0.000 3/24576 190.0 4.598 4.598 5.180 0.000 -0.000 0.000 3/24576 200.0 4.339 4.339 4.877 0.000 -0.000 0.000 3/24576 210.0 4.110 4.110 4.609 0.000 -0.000 0.000 3/24576 220.0 3.904 3.904 4.369 0.000 -0.000 0.000 3/24576 230.0 3.719 3.719 4.155 0.000 -0.000 0.000 3/24576 240.0 3.552 3.552 3.961 0.000 -0.000 0.000 3/24576 250.0 3.399 3.399 3.784 0.000 -0.000 0.000 3/24576 260.0 3.260 3.260 3.624 0.000 -0.000 0.000 3/24576 270.0 3.132 3.132 3.477 0.000 -0.000 0.000 3/24576 280.0 3.014 3.014 3.341 0.000 -0.000 0.000 3/24576 290.0 2.905 2.905 3.216 0.000 -0.000 0.000 3/24576 300.0 2.803 2.803 3.101 0.000 -0.000 0.000 3/24576 310.0 2.709 2.709 2.993 0.000 -0.000 0.000 3/24576 320.0 2.621 2.621 2.893 0.000 -0.000 0.000 3/24576 330.0 2.539 2.539 2.800 0.000 -0.000 0.000 3/24576 340.0 2.461 2.461 2.713 0.000 -0.000 0.000 3/24576 350.0 2.389 2.389 2.631 0.000 -0.000 0.000 3/24576 360.0 2.320 2.320 2.554 0.000 -0.000 0.000 3/24576 370.0 2.256 2.256 2.481 0.000 -0.000 0.000 3/24576 380.0 2.195 2.195 2.413 0.000 -0.000 0.000 3/24576 390.0 2.137 2.137 2.348 0.000 -0.000 0.000 3/24576 400.0 2.083 2.083 2.286 0.000 -0.000 0.000 3/24576 410.0 2.031 2.031 2.228 0.000 -0.000 0.000 3/24576 420.0 1.981 1.981 2.173 0.000 -0.000 0.000 3/24576 430.0 1.935 1.935 2.121 0.000 -0.000 0.000 3/24576 440.0 1.890 1.890 2.071 0.000 -0.000 0.000 3/24576 450.0 1.847 1.847 2.023 0.000 -0.000 0.000 3/24576 460.0 1.806 1.806 1.978 0.000 -0.000 0.000 3/24576 470.0 1.767 1.767 1.934 0.000 -0.000 0.000 3/24576 480.0 1.730 1.730 1.893 0.000 -0.000 0.000 3/24576 490.0 1.694 1.694 1.853 0.000 -0.000 0.000 3/24576 500.0 1.660 1.660 1.815 0.000 -0.000 0.000 3/24576 510.0 1.627 1.627 1.778 0.000 -0.000 0.000 3/24576 520.0 1.595 1.595 1.743 0.000 -0.000 0.000 3/24576 530.0 1.565 1.565 1.709 0.000 -0.000 0.000 3/24576 540.0 1.535 1.535 1.677 0.000 -0.000 0.000 3/24576 550.0 1.507 1.507 1.646 0.000 -0.000 0.000 3/24576 560.0 1.480 1.480 1.616 0.000 -0.000 0.000 3/24576 570.0 1.454 1.454 1.587 0.000 -0.000 0.000 3/24576 580.0 1.428 1.428 1.559 0.000 -0.000 0.000 3/24576 590.0 1.404 1.404 1.532 0.000 -0.000 0.000 3/24576 600.0 1.380 1.380 1.506 0.000 -0.000 0.000 3/24576 610.0 1.357 1.357 1.481 0.000 -0.000 0.000 3/24576 620.0 1.335 1.335 1.456 0.000 -0.000 0.000 3/24576 630.0 1.314 1.314 1.433 0.000 -0.000 0.000 3/24576 640.0 1.293 1.293 1.410 0.000 -0.000 0.000 3/24576 650.0 1.273 1.273 1.388 0.000 -0.000 0.000 3/24576 660.0 1.254 1.254 1.367 0.000 -0.000 0.000 3/24576 670.0 1.235 1.235 1.346 0.000 -0.000 0.000 3/24576 680.0 1.217 1.217 1.326 0.000 -0.000 0.000 3/24576 690.0 1.199 1.199 1.306 0.000 -0.000 0.000 3/24576 700.0 1.182 1.182 1.288 0.000 -0.000 0.000 3/24576 710.0 1.165 1.165 1.269 0.000 -0.000 0.000 3/24576 720.0 1.149 1.149 1.251 0.000 -0.000 0.000 3/24576 730.0 1.133 1.133 1.234 0.000 -0.000 0.000 3/24576 740.0 1.118 1.118 1.217 0.000 -0.000 0.000 3/24576 750.0 1.103 1.103 1.201 0.000 -0.000 0.000 3/24576 760.0 1.088 1.088 1.185 0.000 -0.000 0.000 3/24576 770.0 1.074 1.074 1.169 0.000 -0.000 0.000 3/24576 780.0 1.060 1.060 1.154 0.000 -0.000 0.000 3/24576 790.0 1.046 1.046 1.139 0.000 -0.000 0.000 3/24576 800.0 1.033 1.033 1.125 0.000 -0.000 0.000 3/24576 810.0 1.021 1.021 1.111 0.000 -0.000 0.000 3/24576 820.0 1.008 1.008 1.097 0.000 -0.000 0.000 3/24576 830.0 0.996 0.996 1.084 0.000 -0.000 0.000 3/24576 840.0 0.984 0.984 1.071 0.000 -0.000 0.000 3/24576 850.0 0.972 0.972 1.058 0.000 -0.000 0.000 3/24576 860.0 0.961 0.961 1.045 0.000 -0.000 0.000 3/24576 870.0 0.950 0.950 1.033 0.000 -0.000 0.000 3/24576 880.0 0.939 0.939 1.022 0.000 -0.000 0.000 3/24576 890.0 0.928 0.928 1.010 0.000 -0.000 0.000 3/24576 900.0 0.918 0.918 0.999 0.000 -0.000 0.000 3/24576 910.0 0.908 0.908 0.988 0.000 -0.000 0.000 3/24576 920.0 0.898 0.898 0.977 0.000 -0.000 0.000 3/24576 930.0 0.888 0.888 0.966 0.000 -0.000 0.000 3/24576 940.0 0.879 0.879 0.956 0.000 -0.000 0.000 3/24576 950.0 0.870 0.870 0.946 0.000 -0.000 0.000 3/24576 960.0 0.861 0.861 0.936 0.000 -0.000 0.000 3/24576 970.0 0.852 0.852 0.926 0.000 -0.000 0.000 3/24576 980.0 0.843 0.843 0.917 0.000 -0.000 0.000 3/24576 990.0 0.834 0.834 0.907 0.000 -0.000 0.000 3/24576 1000.0 0.826 0.826 0.898 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 2026-01-07 20:30:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|