----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:42:33]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.002316430000000 2.002316430000000 6.743291835000000 b 2.002316430000000 -2.002316430000000 6.743291835000000 c 2.002316430000000 2.002316430000000 -6.743291835000000 Atomic positions (fractional): *1 H 0.00000000000000 0.50000000000000 0.50000000000000 1.008 2 H 0.50000000000000 0.00000000000000 0.50000000000000 1.008 *3 H 0.85153720839521 0.85153720839521 0.00000000000000 1.008 4 H 0.14846279160479 0.14846279160479 0.00000000000000 1.008 *5 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 *6 K 0.64415379522087 0.64415379522087 0.00000000000000 39.098 7 K 0.35584620477913 0.35584620477913 0.00000000000000 39.098 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.004632859999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.004632859999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.486583670000000 Atomic positions (fractional): *1 H 0.50000000000000 0.00000000000000 0.00000000000000 1.008 > 1 2 H 0.00000000000000 0.50000000000000 0.00000000000000 1.008 > 2 *3 H 0.50000000000000 0.50000000000000 0.35153720839521 1.008 > 3 4 H 0.00000000000000 0.00000000000000 0.14846279160479 1.008 > 4 5 H 0.00000000000000 0.50000000000000 0.50000000000000 1.008 > 1 6 H 0.50000000000000 0.00000000000000 0.50000000000000 1.008 > 2 7 H 0.00000000000000 0.00000000000000 0.85153720839521 1.008 > 3 8 H 0.50000000000000 0.50000000000000 0.64846279160479 1.008 > 4 *9 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 5 10 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 5 *11 K 0.50000000000000 0.50000000000000 0.14415379522087 39.098 > 6 12 K 0.00000000000000 0.00000000000000 0.35584620477913 39.098 > 7 13 K 0.00000000000000 0.00000000000000 0.64415379522087 39.098 > 6 14 K 0.50000000000000 0.50000000000000 0.85584620477913 39.098 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.013898579999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.013898579999998 0.000000000000000 c 0.000000000000000 0.000000000000000 13.486583670000000 Atomic positions (fractional): *1 H 0.16666666666667 0.00000000000000 0.00000000000000 1.008 > 1 2 H 0.50000000000000 0.00000000000000 0.00000000000000 1.008 > 1 3 H 0.83333333333333 0.00000000000000 0.00000000000000 1.008 > 1 4 H 0.16666666666667 0.33333333333333 0.00000000000000 1.008 > 1 5 H 0.50000000000000 0.33333333333333 0.00000000000000 1.008 > 1 6 H 0.83333333333333 0.33333333333333 0.00000000000000 1.008 > 1 7 H 0.16666666666667 0.66666666666667 0.00000000000000 1.008 > 1 8 H 0.50000000000000 0.66666666666667 0.00000000000000 1.008 > 1 9 H 0.83333333333333 0.66666666666667 0.00000000000000 1.008 > 1 10 H 0.00000000000000 0.16666666666667 0.00000000000000 1.008 > 2 11 H 0.33333333333333 0.16666666666667 0.00000000000000 1.008 > 2 12 H 0.66666666666667 0.16666666666667 0.00000000000000 1.008 > 2 13 H 0.00000000000000 0.50000000000000 0.00000000000000 1.008 > 2 14 H 0.33333333333333 0.50000000000000 0.00000000000000 1.008 > 2 15 H 0.66666666666667 0.50000000000000 0.00000000000000 1.008 > 2 16 H 0.00000000000000 0.83333333333333 0.00000000000000 1.008 > 2 17 H 0.33333333333333 0.83333333333333 0.00000000000000 1.008 > 2 18 H 0.66666666666667 0.83333333333333 0.00000000000000 1.008 > 2 *19 H 0.16666666666667 0.16666666666667 0.35153720839521 1.008 > 3 20 H 0.50000000000000 0.16666666666667 0.35153720839521 1.008 > 3 21 H 0.83333333333333 0.16666666666667 0.35153720839521 1.008 > 3 22 H 0.16666666666667 0.50000000000000 0.35153720839521 1.008 > 3 23 H 0.50000000000000 0.50000000000000 0.35153720839521 1.008 > 3 24 H 0.83333333333333 0.50000000000000 0.35153720839521 1.008 > 3 25 H 0.16666666666667 0.83333333333333 0.35153720839521 1.008 > 3 26 H 0.50000000000000 0.83333333333333 0.35153720839521 1.008 > 3 27 H 0.83333333333333 0.83333333333333 0.35153720839521 1.008 > 3 28 H 0.00000000000000 0.00000000000000 0.14846279160479 1.008 > 4 29 H 0.33333333333333 0.00000000000000 0.14846279160479 1.008 > 4 30 H 0.66666666666667 0.00000000000000 0.14846279160479 1.008 > 4 31 H 0.00000000000000 0.33333333333333 0.14846279160479 1.008 > 4 32 H 0.33333333333333 0.33333333333333 0.14846279160479 1.008 > 4 33 H 0.66666666666667 0.33333333333333 0.14846279160479 1.008 > 4 34 H 0.00000000000000 0.66666666666667 0.14846279160479 1.008 > 4 35 H 0.33333333333333 0.66666666666667 0.14846279160479 1.008 > 4 36 H 0.66666666666667 0.66666666666667 0.14846279160479 1.008 > 4 37 H 0.00000000000000 0.16666666666667 0.50000000000000 1.008 > 1 38 H 0.33333333333333 0.16666666666667 0.50000000000000 1.008 > 1 39 H 0.66666666666667 0.16666666666667 0.50000000000000 1.008 > 1 40 H 0.00000000000000 0.50000000000000 0.50000000000000 1.008 > 1 41 H 0.33333333333333 0.50000000000000 0.50000000000000 1.008 > 1 42 H 0.66666666666667 0.50000000000000 0.50000000000000 1.008 > 1 43 H 0.00000000000000 0.83333333333333 0.50000000000000 1.008 > 1 44 H 0.33333333333333 0.83333333333333 0.50000000000000 1.008 > 1 45 H 0.66666666666667 0.83333333333333 0.50000000000000 1.008 > 1 46 H 0.16666666666667 0.00000000000000 0.50000000000000 1.008 > 2 47 H 0.50000000000000 0.00000000000000 0.50000000000000 1.008 > 2 48 H 0.83333333333333 0.00000000000000 0.50000000000000 1.008 > 2 49 H 0.16666666666667 0.33333333333333 0.50000000000000 1.008 > 2 50 H 0.50000000000000 0.33333333333333 0.50000000000000 1.008 > 2 51 H 0.83333333333333 0.33333333333333 0.50000000000000 1.008 > 2 52 H 0.16666666666667 0.66666666666667 0.50000000000000 1.008 > 2 53 H 0.50000000000000 0.66666666666667 0.50000000000000 1.008 > 2 54 H 0.83333333333333 0.66666666666667 0.50000000000000 1.008 > 2 55 H 0.00000000000000 0.00000000000000 0.85153720839521 1.008 > 3 56 H 0.33333333333333 0.00000000000000 0.85153720839521 1.008 > 3 57 H 0.66666666666667 0.00000000000000 0.85153720839521 1.008 > 3 58 H 0.00000000000000 0.33333333333333 0.85153720839521 1.008 > 3 59 H 0.33333333333333 0.33333333333333 0.85153720839521 1.008 > 3 60 H 0.66666666666667 0.33333333333333 0.85153720839521 1.008 > 3 61 H 0.00000000000000 0.66666666666667 0.85153720839521 1.008 > 3 62 H 0.33333333333333 0.66666666666667 0.85153720839521 1.008 > 3 63 H 0.66666666666667 0.66666666666667 0.85153720839521 1.008 > 3 64 H 0.16666666666667 0.16666666666667 0.64846279160479 1.008 > 4 65 H 0.50000000000000 0.16666666666667 0.64846279160479 1.008 > 4 66 H 0.83333333333333 0.16666666666667 0.64846279160479 1.008 > 4 67 H 0.16666666666667 0.50000000000000 0.64846279160479 1.008 > 4 68 H 0.50000000000000 0.50000000000000 0.64846279160479 1.008 > 4 69 H 0.83333333333333 0.50000000000000 0.64846279160479 1.008 > 4 70 H 0.16666666666667 0.83333333333333 0.64846279160479 1.008 > 4 71 H 0.50000000000000 0.83333333333333 0.64846279160479 1.008 > 4 72 H 0.83333333333333 0.83333333333333 0.64846279160479 1.008 > 4 *73 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 5 74 Mg 0.33333333333333 0.00000000000000 0.00000000000000 24.305 > 5 75 Mg 0.66666666666667 0.00000000000000 0.00000000000000 24.305 > 5 76 Mg 0.00000000000000 0.33333333333333 0.00000000000000 24.305 > 5 77 Mg 0.33333333333333 0.33333333333333 0.00000000000000 24.305 > 5 78 Mg 0.66666666666667 0.33333333333333 0.00000000000000 24.305 > 5 79 Mg 0.00000000000000 0.66666666666667 0.00000000000000 24.305 > 5 80 Mg 0.33333333333333 0.66666666666667 0.00000000000000 24.305 > 5 81 Mg 0.66666666666667 0.66666666666667 0.00000000000000 24.305 > 5 82 Mg 0.16666666666667 0.16666666666667 0.50000000000000 24.305 > 5 83 Mg 0.50000000000000 0.16666666666667 0.50000000000000 24.305 > 5 84 Mg 0.83333333333333 0.16666666666667 0.50000000000000 24.305 > 5 85 Mg 0.16666666666667 0.50000000000000 0.50000000000000 24.305 > 5 86 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 5 87 Mg 0.83333333333333 0.50000000000000 0.50000000000000 24.305 > 5 88 Mg 0.16666666666667 0.83333333333333 0.50000000000000 24.305 > 5 89 Mg 0.50000000000000 0.83333333333333 0.50000000000000 24.305 > 5 90 Mg 0.83333333333333 0.83333333333333 0.50000000000000 24.305 > 5 *91 K 0.16666666666667 0.16666666666667 0.14415379522087 39.098 > 6 92 K 0.50000000000000 0.16666666666667 0.14415379522087 39.098 > 6 93 K 0.83333333333333 0.16666666666667 0.14415379522087 39.098 > 6 94 K 0.16666666666667 0.50000000000000 0.14415379522087 39.098 > 6 95 K 0.50000000000000 0.50000000000000 0.14415379522087 39.098 > 6 96 K 0.83333333333333 0.50000000000000 0.14415379522087 39.098 > 6 97 K 0.16666666666667 0.83333333333333 0.14415379522087 39.098 > 6 98 K 0.50000000000000 0.83333333333333 0.14415379522087 39.098 > 6 99 K 0.83333333333333 0.83333333333333 0.14415379522087 39.098 > 6 100 K 0.00000000000000 0.00000000000000 0.35584620477913 39.098 > 7 101 K 0.33333333333333 0.00000000000000 0.35584620477913 39.098 > 7 102 K 0.66666666666667 0.00000000000000 0.35584620477913 39.098 > 7 103 K 0.00000000000000 0.33333333333333 0.35584620477913 39.098 > 7 104 K 0.33333333333333 0.33333333333333 0.35584620477913 39.098 > 7 105 K 0.66666666666667 0.33333333333333 0.35584620477913 39.098 > 7 106 K 0.00000000000000 0.66666666666667 0.35584620477913 39.098 > 7 107 K 0.33333333333333 0.66666666666667 0.35584620477913 39.098 > 7 108 K 0.66666666666667 0.66666666666667 0.35584620477913 39.098 > 7 109 K 0.00000000000000 0.00000000000000 0.64415379522087 39.098 > 6 110 K 0.33333333333333 0.00000000000000 0.64415379522087 39.098 > 6 111 K 0.66666666666667 0.00000000000000 0.64415379522087 39.098 > 6 112 K 0.00000000000000 0.33333333333333 0.64415379522087 39.098 > 6 113 K 0.33333333333333 0.33333333333333 0.64415379522087 39.098 > 6 114 K 0.66666666666667 0.33333333333333 0.64415379522087 39.098 > 6 115 K 0.00000000000000 0.66666666666667 0.64415379522087 39.098 > 6 116 K 0.33333333333333 0.66666666666667 0.64415379522087 39.098 > 6 117 K 0.66666666666667 0.66666666666667 0.64415379522087 39.098 > 6 118 K 0.16666666666667 0.16666666666667 0.85584620477913 39.098 > 7 119 K 0.50000000000000 0.16666666666667 0.85584620477913 39.098 > 7 120 K 0.83333333333333 0.16666666666667 0.85584620477913 39.098 > 7 121 K 0.16666666666667 0.50000000000000 0.85584620477913 39.098 > 7 122 K 0.50000000000000 0.50000000000000 0.85584620477913 39.098 > 7 123 K 0.83333333333333 0.50000000000000 0.85584620477913 39.098 > 7 124 K 0.16666666666667 0.83333333333333 0.85584620477913 39.098 > 7 125 K 0.50000000000000 0.83333333333333 0.85584620477913 39.098 > 7 126 K 0.83333333333333 0.83333333333333 0.85584620477913 39.098 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3376221 0.0000000 0.0000000 0.0000000 3.3376221 0.0000000 0.0000000 0.0000000 3.2196427 -------------------------- Born effective charges -------------------------- 1 H -1.2293411 0.0000000 0.0000000 0.0000000 -0.8079318 0.0000000 0.0000000 0.0000000 -0.6926403 2 H -0.8079318 0.0000000 0.0000000 0.0000000 -1.2293411 0.0000000 0.0000000 0.0000000 -0.6926403 3 H -0.8744683 0.0000000 0.0000000 0.0000000 -0.8744683 0.0000000 0.0000000 0.0000000 -1.0672731 4 H -0.8744683 0.0000000 0.0000000 0.0000000 -0.8744683 0.0000000 0.0000000 0.0000000 -1.0672731 5 Mg 1.8388655 0.0000000 0.0000000 0.0000000 1.8388655 0.0000000 0.0000000 0.0000000 1.5654814 6 K 0.9736720 0.0000000 0.0000000 0.0000000 0.9736720 0.0000000 0.0000000 0.0000000 0.9771726 7 K 0.9736720 0.0000000 0.0000000 0.0000000 0.9736720 0.0000000 0.0000000 0.0000000 0.9771726 ---------------------------------------------------------------------------- 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: 378/378 Permutation basis: 5061/5061 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 352 Number of blocks in projector: 358 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 92 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 80 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 34 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (352, 343), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (34, 34), data: True |-- (80, 80), data: True |-- (92, 88), data: True |-- (144, 139), data: True ----- Solver_atoms: 1 -- 126 / 126 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 80 / 80 - Time: 0.224 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.234 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 378/378 Permutation basis: 5061/5061 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 352 Number of blocks in projector: 358 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 144 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 92 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 80 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 34 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (352, 343), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (34, 34), data: True |-- (80, 80), data: True |-- (92, 88), data: True |-- (144, 139), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 05:42:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:42:39]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.002316430000000 2.002316430000000 6.743291835000000 b 2.002316430000000 -2.002316430000000 6.743291835000000 c 2.002316430000000 2.002316430000000 -6.743291835000000 Atomic positions (fractional): 1 H 0.00000000000000 0.50000000000000 0.50000000000000 1.008 2 H 0.50000000000000 0.00000000000000 0.50000000000000 1.008 3 H 0.85153720839521 0.85153720839521 0.00000000000000 1.008 4 H 0.14846279160479 0.14846279160479 0.00000000000000 1.008 5 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 6 K 0.64415379522087 0.64415379522087 0.00000000000000 39.098 7 K 0.35584620477913 0.35584620477913 0.00000000000000 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.013898579999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.013898579999998 0.000000000000000 c 0.000000000000000 0.000000000000000 13.486583670000000 Atomic positions (fractional): 1 H 0.16666666666667 0.00000000000000 0.00000000000000 1.008 > 1 2 H 0.50000000000000 0.00000000000000 0.00000000000000 1.008 > 1 3 H 0.83333333333333 0.00000000000000 0.00000000000000 1.008 > 1 4 H 0.16666666666667 0.33333333333333 0.00000000000000 1.008 > 1 5 H 0.50000000000000 0.33333333333333 0.00000000000000 1.008 > 1 6 H 0.83333333333333 0.33333333333333 0.00000000000000 1.008 > 1 7 H 0.16666666666667 0.66666666666667 0.00000000000000 1.008 > 1 8 H 0.50000000000000 0.66666666666667 0.00000000000000 1.008 > 1 9 H 0.83333333333333 0.66666666666667 0.00000000000000 1.008 > 1 10 H 0.00000000000000 0.16666666666667 0.00000000000000 1.008 > 10 11 H 0.33333333333333 0.16666666666667 0.00000000000000 1.008 > 10 12 H 0.66666666666667 0.16666666666667 0.00000000000000 1.008 > 10 13 H 0.00000000000000 0.50000000000000 0.00000000000000 1.008 > 10 14 H 0.33333333333333 0.50000000000000 0.00000000000000 1.008 > 10 15 H 0.66666666666667 0.50000000000000 0.00000000000000 1.008 > 10 16 H 0.00000000000000 0.83333333333333 0.00000000000000 1.008 > 10 17 H 0.33333333333333 0.83333333333333 0.00000000000000 1.008 > 10 18 H 0.66666666666667 0.83333333333333 0.00000000000000 1.008 > 10 19 H 0.16666666666667 0.16666666666667 0.35153720839521 1.008 > 19 20 H 0.50000000000000 0.16666666666667 0.35153720839521 1.008 > 19 21 H 0.83333333333333 0.16666666666667 0.35153720839521 1.008 > 19 22 H 0.16666666666667 0.50000000000000 0.35153720839521 1.008 > 19 23 H 0.50000000000000 0.50000000000000 0.35153720839521 1.008 > 19 24 H 0.83333333333333 0.50000000000000 0.35153720839521 1.008 > 19 25 H 0.16666666666667 0.83333333333333 0.35153720839521 1.008 > 19 26 H 0.50000000000000 0.83333333333333 0.35153720839521 1.008 > 19 27 H 0.83333333333333 0.83333333333333 0.35153720839521 1.008 > 19 28 H 0.00000000000000 0.00000000000000 0.14846279160479 1.008 > 28 29 H 0.33333333333333 0.00000000000000 0.14846279160479 1.008 > 28 30 H 0.66666666666667 0.00000000000000 0.14846279160479 1.008 > 28 31 H 0.00000000000000 0.33333333333333 0.14846279160479 1.008 > 28 32 H 0.33333333333333 0.33333333333333 0.14846279160479 1.008 > 28 33 H 0.66666666666667 0.33333333333333 0.14846279160479 1.008 > 28 34 H 0.00000000000000 0.66666666666667 0.14846279160479 1.008 > 28 35 H 0.33333333333333 0.66666666666667 0.14846279160479 1.008 > 28 36 H 0.66666666666667 0.66666666666667 0.14846279160479 1.008 > 28 37 H 0.00000000000000 0.16666666666667 0.50000000000000 1.008 > 1 38 H 0.33333333333333 0.16666666666667 0.50000000000000 1.008 > 1 39 H 0.66666666666667 0.16666666666667 0.50000000000000 1.008 > 1 40 H 0.00000000000000 0.50000000000000 0.50000000000000 1.008 > 1 41 H 0.33333333333333 0.50000000000000 0.50000000000000 1.008 > 1 42 H 0.66666666666667 0.50000000000000 0.50000000000000 1.008 > 1 43 H 0.00000000000000 0.83333333333333 0.50000000000000 1.008 > 1 44 H 0.33333333333333 0.83333333333333 0.50000000000000 1.008 > 1 45 H 0.66666666666667 0.83333333333333 0.50000000000000 1.008 > 1 46 H 0.16666666666667 0.00000000000000 0.50000000000000 1.008 > 10 47 H 0.50000000000000 0.00000000000000 0.50000000000000 1.008 > 10 48 H 0.83333333333333 0.00000000000000 0.50000000000000 1.008 > 10 49 H 0.16666666666667 0.33333333333333 0.50000000000000 1.008 > 10 50 H 0.50000000000000 0.33333333333333 0.50000000000000 1.008 > 10 51 H 0.83333333333333 0.33333333333333 0.50000000000000 1.008 > 10 52 H 0.16666666666667 0.66666666666667 0.50000000000000 1.008 > 10 53 H 0.50000000000000 0.66666666666667 0.50000000000000 1.008 > 10 54 H 0.83333333333333 0.66666666666667 0.50000000000000 1.008 > 10 55 H 0.00000000000000 0.00000000000000 0.85153720839521 1.008 > 19 56 H 0.33333333333333 0.00000000000000 0.85153720839521 1.008 > 19 57 H 0.66666666666667 0.00000000000000 0.85153720839521 1.008 > 19 58 H 0.00000000000000 0.33333333333333 0.85153720839521 1.008 > 19 59 H 0.33333333333333 0.33333333333333 0.85153720839521 1.008 > 19 60 H 0.66666666666667 0.33333333333333 0.85153720839521 1.008 > 19 61 H 0.00000000000000 0.66666666666667 0.85153720839521 1.008 > 19 62 H 0.33333333333333 0.66666666666667 0.85153720839521 1.008 > 19 63 H 0.66666666666667 0.66666666666667 0.85153720839521 1.008 > 19 64 H 0.16666666666667 0.16666666666667 0.64846279160479 1.008 > 28 65 H 0.50000000000000 0.16666666666667 0.64846279160479 1.008 > 28 66 H 0.83333333333333 0.16666666666667 0.64846279160479 1.008 > 28 67 H 0.16666666666667 0.50000000000000 0.64846279160479 1.008 > 28 68 H 0.50000000000000 0.50000000000000 0.64846279160479 1.008 > 28 69 H 0.83333333333333 0.50000000000000 0.64846279160479 1.008 > 28 70 H 0.16666666666667 0.83333333333333 0.64846279160479 1.008 > 28 71 H 0.50000000000000 0.83333333333333 0.64846279160479 1.008 > 28 72 H 0.83333333333333 0.83333333333333 0.64846279160479 1.008 > 28 73 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 73 74 Mg 0.33333333333333 0.00000000000000 0.00000000000000 24.305 > 73 75 Mg 0.66666666666667 0.00000000000000 0.00000000000000 24.305 > 73 76 Mg 0.00000000000000 0.33333333333333 0.00000000000000 24.305 > 73 77 Mg 0.33333333333333 0.33333333333333 0.00000000000000 24.305 > 73 78 Mg 0.66666666666667 0.33333333333333 0.00000000000000 24.305 > 73 79 Mg 0.00000000000000 0.66666666666667 0.00000000000000 24.305 > 73 80 Mg 0.33333333333333 0.66666666666667 0.00000000000000 24.305 > 73 81 Mg 0.66666666666667 0.66666666666667 0.00000000000000 24.305 > 73 82 Mg 0.16666666666667 0.16666666666667 0.50000000000000 24.305 > 73 83 Mg 0.50000000000000 0.16666666666667 0.50000000000000 24.305 > 73 84 Mg 0.83333333333333 0.16666666666667 0.50000000000000 24.305 > 73 85 Mg 0.16666666666667 0.50000000000000 0.50000000000000 24.305 > 73 86 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 73 87 Mg 0.83333333333333 0.50000000000000 0.50000000000000 24.305 > 73 88 Mg 0.16666666666667 0.83333333333333 0.50000000000000 24.305 > 73 89 Mg 0.50000000000000 0.83333333333333 0.50000000000000 24.305 > 73 90 Mg 0.83333333333333 0.83333333333333 0.50000000000000 24.305 > 73 91 K 0.16666666666667 0.16666666666667 0.14415379522087 39.098 > 91 92 K 0.50000000000000 0.16666666666667 0.14415379522087 39.098 > 91 93 K 0.83333333333333 0.16666666666667 0.14415379522087 39.098 > 91 94 K 0.16666666666667 0.50000000000000 0.14415379522087 39.098 > 91 95 K 0.50000000000000 0.50000000000000 0.14415379522087 39.098 > 91 96 K 0.83333333333333 0.50000000000000 0.14415379522087 39.098 > 91 97 K 0.16666666666667 0.83333333333333 0.14415379522087 39.098 > 91 98 K 0.50000000000000 0.83333333333333 0.14415379522087 39.098 > 91 99 K 0.83333333333333 0.83333333333333 0.14415379522087 39.098 > 91 100 K 0.00000000000000 0.00000000000000 0.35584620477913 39.098 > 100 101 K 0.33333333333333 0.00000000000000 0.35584620477913 39.098 > 100 102 K 0.66666666666667 0.00000000000000 0.35584620477913 39.098 > 100 103 K 0.00000000000000 0.33333333333333 0.35584620477913 39.098 > 100 104 K 0.33333333333333 0.33333333333333 0.35584620477913 39.098 > 100 105 K 0.66666666666667 0.33333333333333 0.35584620477913 39.098 > 100 106 K 0.00000000000000 0.66666666666667 0.35584620477913 39.098 > 100 107 K 0.33333333333333 0.66666666666667 0.35584620477913 39.098 > 100 108 K 0.66666666666667 0.66666666666667 0.35584620477913 39.098 > 100 109 K 0.00000000000000 0.00000000000000 0.64415379522087 39.098 > 91 110 K 0.33333333333333 0.00000000000000 0.64415379522087 39.098 > 91 111 K 0.66666666666667 0.00000000000000 0.64415379522087 39.098 > 91 112 K 0.00000000000000 0.33333333333333 0.64415379522087 39.098 > 91 113 K 0.33333333333333 0.33333333333333 0.64415379522087 39.098 > 91 114 K 0.66666666666667 0.33333333333333 0.64415379522087 39.098 > 91 115 K 0.00000000000000 0.66666666666667 0.64415379522087 39.098 > 91 116 K 0.33333333333333 0.66666666666667 0.64415379522087 39.098 > 91 117 K 0.66666666666667 0.66666666666667 0.64415379522087 39.098 > 91 118 K 0.16666666666667 0.16666666666667 0.85584620477913 39.098 > 100 119 K 0.50000000000000 0.16666666666667 0.85584620477913 39.098 > 100 120 K 0.83333333333333 0.16666666666667 0.85584620477913 39.098 > 100 121 K 0.16666666666667 0.50000000000000 0.85584620477913 39.098 > 100 122 K 0.50000000000000 0.50000000000000 0.85584620477913 39.098 > 100 123 K 0.83333333333333 0.50000000000000 0.85584620477913 39.098 > 100 124 K 0.16666666666667 0.83333333333333 0.85584620477913 39.098 > 100 125 K 0.50000000000000 0.83333333333333 0.85584620477913 39.098 > 100 126 K 0.83333333333333 0.83333333333333 0.85584620477913 39.098 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.3376221 0.0000000 0.0000000 0.0000000 3.3376221 0.0000000 0.0000000 0.0000000 3.2196427 -------------------------- Born effective charges -------------------------- 1 H -1.2293411 0.0000000 0.0000000 0.0000000 -0.8079318 0.0000000 0.0000000 0.0000000 -0.6926403 2 H -0.8079318 0.0000000 0.0000000 0.0000000 -1.2293411 0.0000000 0.0000000 0.0000000 -0.6926403 3 H -0.8744683 0.0000000 0.0000000 0.0000000 -0.8744683 0.0000000 0.0000000 0.0000000 -1.0672731 4 H -0.8744683 0.0000000 0.0000000 0.0000000 -0.8744683 0.0000000 0.0000000 0.0000000 -1.0672731 5 Mg 1.8388655 0.0000000 0.0000000 0.0000000 1.8388655 0.0000000 0.0000000 0.0000000 1.5654814 6 K 0.9736720 0.0000000 0.0000000 0.0000000 0.9736720 0.0000000 0.0000000 0.0000000 0.9771726 7 K 0.9736720 0.0000000 0.0000000 0.0000000 0.9736720 0.0000000 0.0000000 0.0000000 0.9771726 ---------------------------------------------------------------------------- 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 19, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 91, 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: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:42:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:42:47]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.002316430000000 2.002316430000000 6.743291835000000 b 2.002316430000000 -2.002316430000000 6.743291835000000 c 2.002316430000000 2.002316430000000 -6.743291835000000 Atomic positions (fractional): 1 H 0.00000000000000 0.50000000000000 0.50000000000000 1.008 2 H 0.50000000000000 0.00000000000000 0.50000000000000 1.008 3 H 0.85153720839521 0.85153720839521 0.00000000000000 1.008 4 H 0.14846279160479 0.14846279160479 0.00000000000000 1.008 5 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 6 K 0.64415379522087 0.64415379522087 0.00000000000000 39.098 7 K 0.35584620477913 0.35584620477913 0.00000000000000 39.098 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.013898579999998 0.000000000000000 0.000000000000000 b 0.000000000000000 12.013898579999998 0.000000000000000 c 0.000000000000000 0.000000000000000 13.486583670000000 Atomic positions (fractional): 1 H 0.16666666666667 0.00000000000000 0.00000000000000 1.008 > 1 2 H 0.50000000000000 0.00000000000000 0.00000000000000 1.008 > 1 3 H 0.83333333333333 0.00000000000000 0.00000000000000 1.008 > 1 4 H 0.16666666666667 0.33333333333333 0.00000000000000 1.008 > 1 5 H 0.50000000000000 0.33333333333333 0.00000000000000 1.008 > 1 6 H 0.83333333333333 0.33333333333333 0.00000000000000 1.008 > 1 7 H 0.16666666666667 0.66666666666667 0.00000000000000 1.008 > 1 8 H 0.50000000000000 0.66666666666667 0.00000000000000 1.008 > 1 9 H 0.83333333333333 0.66666666666667 0.00000000000000 1.008 > 1 10 H 0.00000000000000 0.16666666666667 0.00000000000000 1.008 > 10 11 H 0.33333333333333 0.16666666666667 0.00000000000000 1.008 > 10 12 H 0.66666666666667 0.16666666666667 0.00000000000000 1.008 > 10 13 H 0.00000000000000 0.50000000000000 0.00000000000000 1.008 > 10 14 H 0.33333333333333 0.50000000000000 0.00000000000000 1.008 > 10 15 H 0.66666666666667 0.50000000000000 0.00000000000000 1.008 > 10 16 H 0.00000000000000 0.83333333333333 0.00000000000000 1.008 > 10 17 H 0.33333333333333 0.83333333333333 0.00000000000000 1.008 > 10 18 H 0.66666666666667 0.83333333333333 0.00000000000000 1.008 > 10 19 H 0.16666666666667 0.16666666666667 0.35153720839521 1.008 > 19 20 H 0.50000000000000 0.16666666666667 0.35153720839521 1.008 > 19 21 H 0.83333333333333 0.16666666666667 0.35153720839521 1.008 > 19 22 H 0.16666666666667 0.50000000000000 0.35153720839521 1.008 > 19 23 H 0.50000000000000 0.50000000000000 0.35153720839521 1.008 > 19 24 H 0.83333333333333 0.50000000000000 0.35153720839521 1.008 > 19 25 H 0.16666666666667 0.83333333333333 0.35153720839521 1.008 > 19 26 H 0.50000000000000 0.83333333333333 0.35153720839521 1.008 > 19 27 H 0.83333333333333 0.83333333333333 0.35153720839521 1.008 > 19 28 H 0.00000000000000 0.00000000000000 0.14846279160479 1.008 > 28 29 H 0.33333333333333 0.00000000000000 0.14846279160479 1.008 > 28 30 H 0.66666666666667 0.00000000000000 0.14846279160479 1.008 > 28 31 H 0.00000000000000 0.33333333333333 0.14846279160479 1.008 > 28 32 H 0.33333333333333 0.33333333333333 0.14846279160479 1.008 > 28 33 H 0.66666666666667 0.33333333333333 0.14846279160479 1.008 > 28 34 H 0.00000000000000 0.66666666666667 0.14846279160479 1.008 > 28 35 H 0.33333333333333 0.66666666666667 0.14846279160479 1.008 > 28 36 H 0.66666666666667 0.66666666666667 0.14846279160479 1.008 > 28 37 H 0.00000000000000 0.16666666666667 0.50000000000000 1.008 > 1 38 H 0.33333333333333 0.16666666666667 0.50000000000000 1.008 > 1 39 H 0.66666666666667 0.16666666666667 0.50000000000000 1.008 > 1 40 H 0.00000000000000 0.50000000000000 0.50000000000000 1.008 > 1 41 H 0.33333333333333 0.50000000000000 0.50000000000000 1.008 > 1 42 H 0.66666666666667 0.50000000000000 0.50000000000000 1.008 > 1 43 H 0.00000000000000 0.83333333333333 0.50000000000000 1.008 > 1 44 H 0.33333333333333 0.83333333333333 0.50000000000000 1.008 > 1 45 H 0.66666666666667 0.83333333333333 0.50000000000000 1.008 > 1 46 H 0.16666666666667 0.00000000000000 0.50000000000000 1.008 > 10 47 H 0.50000000000000 0.00000000000000 0.50000000000000 1.008 > 10 48 H 0.83333333333333 0.00000000000000 0.50000000000000 1.008 > 10 49 H 0.16666666666667 0.33333333333333 0.50000000000000 1.008 > 10 50 H 0.50000000000000 0.33333333333333 0.50000000000000 1.008 > 10 51 H 0.83333333333333 0.33333333333333 0.50000000000000 1.008 > 10 52 H 0.16666666666667 0.66666666666667 0.50000000000000 1.008 > 10 53 H 0.50000000000000 0.66666666666667 0.50000000000000 1.008 > 10 54 H 0.83333333333333 0.66666666666667 0.50000000000000 1.008 > 10 55 H 0.00000000000000 0.00000000000000 0.85153720839521 1.008 > 19 56 H 0.33333333333333 0.00000000000000 0.85153720839521 1.008 > 19 57 H 0.66666666666667 0.00000000000000 0.85153720839521 1.008 > 19 58 H 0.00000000000000 0.33333333333333 0.85153720839521 1.008 > 19 59 H 0.33333333333333 0.33333333333333 0.85153720839521 1.008 > 19 60 H 0.66666666666667 0.33333333333333 0.85153720839521 1.008 > 19 61 H 0.00000000000000 0.66666666666667 0.85153720839521 1.008 > 19 62 H 0.33333333333333 0.66666666666667 0.85153720839521 1.008 > 19 63 H 0.66666666666667 0.66666666666667 0.85153720839521 1.008 > 19 64 H 0.16666666666667 0.16666666666667 0.64846279160479 1.008 > 28 65 H 0.50000000000000 0.16666666666667 0.64846279160479 1.008 > 28 66 H 0.83333333333333 0.16666666666667 0.64846279160479 1.008 > 28 67 H 0.16666666666667 0.50000000000000 0.64846279160479 1.008 > 28 68 H 0.50000000000000 0.50000000000000 0.64846279160479 1.008 > 28 69 H 0.83333333333333 0.50000000000000 0.64846279160479 1.008 > 28 70 H 0.16666666666667 0.83333333333333 0.64846279160479 1.008 > 28 71 H 0.50000000000000 0.83333333333333 0.64846279160479 1.008 > 28 72 H 0.83333333333333 0.83333333333333 0.64846279160479 1.008 > 28 73 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 73 74 Mg 0.33333333333333 0.00000000000000 0.00000000000000 24.305 > 73 75 Mg 0.66666666666667 0.00000000000000 0.00000000000000 24.305 > 73 76 Mg 0.00000000000000 0.33333333333333 0.00000000000000 24.305 > 73 77 Mg 0.33333333333333 0.33333333333333 0.00000000000000 24.305 > 73 78 Mg 0.66666666666667 0.33333333333333 0.00000000000000 24.305 > 73 79 Mg 0.00000000000000 0.66666666666667 0.00000000000000 24.305 > 73 80 Mg 0.33333333333333 0.66666666666667 0.00000000000000 24.305 > 73 81 Mg 0.66666666666667 0.66666666666667 0.00000000000000 24.305 > 73 82 Mg 0.16666666666667 0.16666666666667 0.50000000000000 24.305 > 73 83 Mg 0.50000000000000 0.16666666666667 0.50000000000000 24.305 > 73 84 Mg 0.83333333333333 0.16666666666667 0.50000000000000 24.305 > 73 85 Mg 0.16666666666667 0.50000000000000 0.50000000000000 24.305 > 73 86 Mg 0.50000000000000 0.50000000000000 0.50000000000000 24.305 > 73 87 Mg 0.83333333333333 0.50000000000000 0.50000000000000 24.305 > 73 88 Mg 0.16666666666667 0.83333333333333 0.50000000000000 24.305 > 73 89 Mg 0.50000000000000 0.83333333333333 0.50000000000000 24.305 > 73 90 Mg 0.83333333333333 0.83333333333333 0.50000000000000 24.305 > 73 91 K 0.16666666666667 0.16666666666667 0.14415379522087 39.098 > 91 92 K 0.50000000000000 0.16666666666667 0.14415379522087 39.098 > 91 93 K 0.83333333333333 0.16666666666667 0.14415379522087 39.098 > 91 94 K 0.16666666666667 0.50000000000000 0.14415379522087 39.098 > 91 95 K 0.50000000000000 0.50000000000000 0.14415379522087 39.098 > 91 96 K 0.83333333333333 0.50000000000000 0.14415379522087 39.098 > 91 97 K 0.16666666666667 0.83333333333333 0.14415379522087 39.098 > 91 98 K 0.50000000000000 0.83333333333333 0.14415379522087 39.098 > 91 99 K 0.83333333333333 0.83333333333333 0.14415379522087 39.098 > 91 100 K 0.00000000000000 0.00000000000000 0.35584620477913 39.098 > 100 101 K 0.33333333333333 0.00000000000000 0.35584620477913 39.098 > 100 102 K 0.66666666666667 0.00000000000000 0.35584620477913 39.098 > 100 103 K 0.00000000000000 0.33333333333333 0.35584620477913 39.098 > 100 104 K 0.33333333333333 0.33333333333333 0.35584620477913 39.098 > 100 105 K 0.66666666666667 0.33333333333333 0.35584620477913 39.098 > 100 106 K 0.00000000000000 0.66666666666667 0.35584620477913 39.098 > 100 107 K 0.33333333333333 0.66666666666667 0.35584620477913 39.098 > 100 108 K 0.66666666666667 0.66666666666667 0.35584620477913 39.098 > 100 109 K 0.00000000000000 0.00000000000000 0.64415379522087 39.098 > 91 110 K 0.33333333333333 0.00000000000000 0.64415379522087 39.098 > 91 111 K 0.66666666666667 0.00000000000000 0.64415379522087 39.098 > 91 112 K 0.00000000000000 0.33333333333333 0.64415379522087 39.098 > 91 113 K 0.33333333333333 0.33333333333333 0.64415379522087 39.098 > 91 114 K 0.66666666666667 0.33333333333333 0.64415379522087 39.098 > 91 115 K 0.00000000000000 0.66666666666667 0.64415379522087 39.098 > 91 116 K 0.33333333333333 0.66666666666667 0.64415379522087 39.098 > 91 117 K 0.66666666666667 0.66666666666667 0.64415379522087 39.098 > 91 118 K 0.16666666666667 0.16666666666667 0.85584620477913 39.098 > 100 119 K 0.50000000000000 0.16666666666667 0.85584620477913 39.098 > 100 120 K 0.83333333333333 0.16666666666667 0.85584620477913 39.098 > 100 121 K 0.16666666666667 0.50000000000000 0.85584620477913 39.098 > 100 122 K 0.50000000000000 0.50000000000000 0.85584620477913 39.098 > 100 123 K 0.83333333333333 0.50000000000000 0.85584620477913 39.098 > 100 124 K 0.16666666666667 0.83333333333333 0.85584620477913 39.098 > 100 125 K 0.50000000000000 0.83333333333333 0.85584620477913 39.098 > 100 126 K 0.83333333333333 0.83333333333333 0.85584620477913 39.098 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.3376221 0.0000000 0.0000000 0.0000000 3.3376221 0.0000000 0.0000000 0.0000000 3.2196427 -------------------------- Born effective charges -------------------------- 1 H -1.2293411 0.0000000 0.0000000 0.0000000 -0.8079318 0.0000000 0.0000000 0.0000000 -0.6926403 2 H -0.8079318 0.0000000 0.0000000 0.0000000 -1.2293411 0.0000000 0.0000000 0.0000000 -0.6926403 3 H -0.8744683 0.0000000 0.0000000 0.0000000 -0.8744683 0.0000000 0.0000000 0.0000000 -1.0672731 4 H -0.8744683 0.0000000 0.0000000 0.0000000 -0.8744683 0.0000000 0.0000000 0.0000000 -1.0672731 5 Mg 1.8388655 0.0000000 0.0000000 0.0000000 1.8388655 0.0000000 0.0000000 0.0000000 1.5654814 6 K 0.9736720 0.0000000 0.0000000 0.0000000 0.9736720 0.0000000 0.0000000 0.0000000 0.9771726 7 K 0.9736720 0.0000000 0.0000000 0.0000000 0.9736720 0.0000000 0.0000000 0.0000000 0.9771726 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... Generalized regular grid: [ 4 12 24 ] Grid generation matrix: [ 0 12 12 ] [ 12 0 12 ] [ 4 4 0 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.87, Number of G-points: 311, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/126) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 3.352 ( 0.000 0.000 0.000) 0.000 3.352 ( 0.000 0.000 0.000) 0.000 4.596 ( 0.000 0.000 0.000) 0.000 5.655 ( 0.000 0.000 0.000) 0.000 5.655 ( 0.000 0.000 0.000) 0.000 5.965 ( 0.000 0.000 0.000) 0.000 16.814 ( 0.000 0.000 0.000) 0.000 16.814 ( 0.000 0.000 0.000) 0.000 18.238 ( 0.000 0.000 0.000) 0.000 18.238 ( 0.000 0.000 0.000) 0.000 18.827 ( 0.000 0.000 0.000) 0.000 18.827 ( 0.000 0.000 0.000) 0.000 20.607 ( 0.000 0.000 0.000) 0.000 20.713 ( 0.000 0.000 0.000) 0.000 28.724 ( 0.000 0.000 0.000) 0.000 30.484 ( 0.000 0.000 0.000) 0.000 35.340 ( 0.000 0.000 0.000) 0.000 35.340 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/126) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.048 ( 31.484 -0.000 -1.166) 31.505 2.332 ( 26.799 -0.000 4.614) 27.193 3.211 ( 33.817 -0.000 8.120) 34.778 3.295 ( -0.747 -0.000 -2.305) 2.423 3.439 ( 2.509 0.000 1.067) 2.726 4.098 ( -8.445 0.000 2.366) 8.770 5.682 ( 0.538 -0.000 0.060) 0.542 6.365 ( 10.887 -0.000 -2.704) 11.218 6.889 ( 25.297 -0.000 -2.881) 25.461 16.195 ( -36.384 -0.000 -12.691) 38.534 17.158 ( 7.718 0.000 4.167) 8.771 18.457 ( 6.711 -0.000 -4.525) 8.095 18.981 ( 13.883 -0.000 -1.967) 14.022 19.353 ( 12.716 -0.000 0.569) 12.729 20.401 ( -0.807 0.000 5.361) 5.421 22.453 ( 43.326 -0.000 -24.640) 49.842 24.984 ( -8.878 0.000 5.876) 10.647 28.318 ( -28.986 -0.000 -9.000) 30.351 29.095 ( -24.167 0.000 23.320) 33.583 35.210 ( -3.346 0.000 0.177) 3.351 37.700 ( 10.242 -0.000 -4.389) 11.143 ======================= Grid point 2 (3/126) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.218 ( 0.000 0.000 0.000) 0.000 3.253 ( 0.000 -0.000 0.000) 0.000 3.283 ( 0.000 -0.000 -0.000) 0.000 3.378 ( -0.000 0.000 0.000) 0.000 3.692 ( 0.000 0.000 0.000) 0.000 4.537 ( 0.000 0.000 0.000) 0.000 5.700 ( 0.000 0.000 0.000) 0.000 6.807 ( 0.000 0.000 0.000) 0.000 7.800 ( 0.000 0.000 0.000) 0.000 14.635 ( 0.000 0.000 0.000) 0.000 17.527 ( 0.000 -0.000 0.000) 0.000 18.661 ( 0.000 -0.000 0.000) 0.000 19.471 ( 0.000 -0.000 -0.000) 0.000 19.854 ( 0.000 -0.000 0.000) 0.000 20.603 ( 0.000 0.000 0.000) 0.000 24.055 ( 0.000 0.000 0.000) 0.000 24.331 ( 0.000 -0.000 0.000) 0.000 26.719 ( 0.000 0.000 0.000) 0.000 28.742 ( 0.000 0.000 0.000) 0.000 35.078 ( 0.000 -0.000 0.000) 0.000 37.892 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 5 (4/126) ======================= q-point: ( 0.00 0.00 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.922 ( 22.340 22.340 0.000) 31.593 0.949 ( 22.028 22.028 0.000) 31.152 1.748 ( 39.183 39.183 0.000) 55.414 3.323 ( -1.224 -1.224 0.000) 1.732 3.426 ( 3.434 3.434 0.000) 4.856 4.395 ( -7.955 -7.955 0.000) 11.251 5.827 ( 7.974 7.974 0.000) 11.277 5.963 ( 9.374 9.374 0.000) 13.256 6.069 ( 4.723 4.723 0.000) 6.679 16.907 ( 4.565 4.565 0.000) 6.455 17.841 ( -16.776 -16.776 0.000) 23.725 17.914 ( -13.911 -13.911 0.000) 19.673 18.639 ( -9.177 -9.177 0.000) 12.978 18.843 ( 17.876 17.876 0.000) 25.280 20.989 ( 15.888 15.888 0.000) 22.469 21.068 ( 14.897 14.897 0.000) 21.067 25.073 ( -1.945 -1.945 0.000) 2.750 28.662 ( -2.858 -2.858 0.000) 4.042 30.009 ( -21.100 -21.100 0.000) 29.840 35.130 ( -10.057 -10.057 0.000) 14.223 37.585 ( 15.095 15.095 0.000) 21.348 ======================= Grid point 6 (5/126) ======================= q-point: ( 0.00 0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.675 ( 25.158 0.277 -4.033) 25.480 2.826 ( 20.973 1.557 3.698) 21.353 3.265 ( 0.100 -0.015 -0.135) 0.169 3.493 ( -1.826 7.149 -4.737) 8.768 3.811 ( 3.348 -3.892 8.259) 9.725 4.014 ( 10.749 5.946 3.474) 12.765 5.913 ( 1.575 19.888 -0.003) 19.951 6.607 ( 9.978 1.573 -2.507) 10.408 7.386 ( 20.662 1.398 -1.863) 20.793 15.455 ( -31.001 -3.336 -11.384) 33.193 17.439 ( 8.066 10.004 4.595) 13.647 18.039 ( 2.494 -41.268 -1.833) 41.384 18.544 ( 4.408 -45.748 0.461) 45.962 20.031 ( 14.089 21.346 -7.009) 26.519 20.899 ( 1.861 37.676 9.908) 39.002 23.241 ( 32.614 -1.920 -13.372) 35.302 24.757 ( -10.096 -3.085 2.103) 10.764 27.572 ( -31.472 -8.269 -15.014) 35.836 28.681 ( -9.720 -5.924 19.952) 22.970 34.724 ( -4.654 -34.899 0.140) 35.208 38.169 ( 3.945 25.818 -1.392) 26.155 ======================= Grid point 7 (6/126) ======================= q-point: ( 0.00 -0.50 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.045 ( -15.942 -1.319 2.620) 16.210 3.162 ( -9.476 2.562 1.311) 9.903 3.302 ( -0.575 4.274 -0.082) 4.314 3.370 ( 0.021 4.326 1.226) 4.497 3.859 ( 6.642 1.043 -6.143) 9.107 4.353 ( -8.547 -5.374 -2.843) 10.488 5.948 ( -1.352 22.098 -0.193) 22.140 6.743 ( -7.188 1.647 1.918) 7.619 7.698 ( -12.155 2.407 1.544) 12.487 14.742 ( 14.975 -4.420 9.409) 18.230 17.654 ( -4.313 13.227 -3.010) 14.234 18.041 ( -1.541 -43.471 2.101) 43.549 18.639 ( -2.642 -52.397 -1.452) 52.483 20.173 ( -7.824 18.518 0.901) 20.123 21.119 ( -1.003 36.706 -5.959) 37.200 23.608 ( -28.799 -0.102 14.184) 32.103 24.550 ( 12.596 -3.521 -1.308) 13.145 26.859 ( 18.879 -6.467 1.815) 20.038 28.758 ( 7.837 -6.337 -7.168) 12.368 34.649 ( 2.684 -37.690 -0.121) 37.785 38.201 ( -1.439 25.897 0.775) 25.949 ======================= Grid point 8 (7/126) ======================= q-point: ( 0.00 -0.25 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.528 ( -25.261 12.008 -6.800) 28.784 1.701 ( -31.037 3.131 -11.295) 33.176 2.676 ( -35.799 23.045 -9.948) 43.722 3.302 ( 0.425 -0.352 -0.292) 0.624 3.465 ( -3.139 4.900 3.450) 6.765 4.205 ( 8.042 -6.026 0.448) 10.059 5.867 ( -0.609 17.451 0.269) 17.464 6.194 ( -8.173 3.333 1.824) 9.013 6.356 ( -24.396 -0.285 2.520) 24.527 16.898 ( 24.409 -2.498 10.812) 26.813 17.177 ( 8.032 9.101 -4.451) 12.929 17.887 ( -4.359 -33.913 4.576) 34.497 18.487 ( 4.006 -18.913 -1.091) 19.363 19.213 ( -23.815 13.670 9.033) 28.907 20.804 ( -9.669 36.957 12.716) 40.262 21.577 ( -42.287 6.238 19.659) 47.048 25.132 ( 9.426 -4.747 -9.906) 14.475 28.750 ( 23.998 -11.775 -13.836) 30.100 29.550 ( 28.841 -14.568 -14.361) 35.359 34.964 ( 6.738 -22.815 -0.116) 23.790 37.752 ( -17.795 25.973 10.717) 33.258 ======================= Grid point 9 (8/126) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 213 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.807 ( 18.933 18.933 0.000) 26.776 1.842 ( 21.459 21.459 0.000) 30.347 3.138 ( 25.655 25.655 0.000) 36.281 3.271 ( -0.959 -0.959 0.000) 1.357 3.618 ( 5.465 5.465 0.000) 7.729 4.068 ( -6.099 -6.099 0.000) 8.625 6.284 ( 13.496 13.496 0.000) 19.087 6.320 ( 6.884 6.884 0.000) 9.736 6.439 ( 13.309 13.309 0.000) 18.822 17.011 ( -21.808 -21.808 0.000) 30.841 17.194 ( 8.668 8.668 0.000) 12.259 17.199 ( -19.793 -19.793 0.000) 27.992 18.056 ( -18.320 -18.320 0.000) 25.908 19.739 ( 22.507 22.507 0.000) 31.830 21.744 ( 18.932 18.932 0.000) 26.773 21.765 ( 16.949 16.949 0.000) 23.970 24.939 ( -4.505 -4.505 0.000) 6.370 28.496 ( -5.026 -5.026 0.000) 7.108 28.912 ( -29.563 -29.563 0.000) 41.808 34.511 ( -19.449 -19.449 0.000) 27.504 38.307 ( 17.699 17.699 0.000) 25.031 ======================= Grid point 10 (9/126) ======================= q-point: ( 0.00 0.25 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.051 ( 11.782 0.395 -0.509) 11.800 3.261 ( 13.420 2.777 -0.441) 13.711 3.303 ( 0.502 2.910 2.676) 3.985 3.549 ( -2.929 2.890 -3.001) 5.093 3.791 ( 0.971 5.280 5.236) 7.499 4.279 ( 3.097 0.176 -1.181) 3.319 6.522 ( 3.066 31.587 0.091) 31.736 6.823 ( 5.684 3.241 -1.014) 6.622 7.789 ( 11.675 4.435 -0.552) 12.501 14.791 ( -22.229 -6.442 -7.862) 24.443 17.000 ( -0.885 -52.854 -3.336) 52.966 17.398 ( -1.364 -56.949 4.262) 57.125 18.037 ( 6.570 19.556 4.257) 21.065 20.568 ( 5.291 8.127 -10.130) 14.023 21.742 ( 2.875 35.524 8.753) 36.699 23.695 ( 19.913 -7.460 -4.480) 21.731 24.458 ( -12.178 -1.898 1.920) 12.474 26.801 ( -19.233 -12.448 -10.651) 25.265 28.406 ( -1.612 -9.750 10.141) 14.160 33.733 ( -5.451 -46.785 0.158) 47.102 38.777 ( 1.048 25.591 -0.452) 25.616 ======================= Grid point 11 (10/126) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 580 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.747 ( -17.285 8.582 -2.723) 19.489 2.970 ( -16.505 4.921 -4.451) 17.789 3.330 ( -3.542 3.615 -2.899) 5.833 3.538 ( 2.448 6.768 5.586) 9.111 3.856 ( -3.052 -4.544 -5.619) 7.845 4.160 ( -5.345 3.011 0.366) 6.146 6.441 ( -4.651 28.297 0.059) 28.677 6.621 ( -9.863 5.886 2.559) 11.768 7.405 ( -22.267 4.398 1.966) 22.782 15.092 ( 29.104 -5.713 15.090) 33.277 16.890 ( -2.896 -49.691 5.848) 50.118 17.549 ( 6.863 -50.543 -2.347) 51.061 18.052 ( -5.143 23.690 -9.848) 26.165 20.131 ( -17.133 4.621 11.043) 20.900 21.847 ( -2.526 34.878 -5.780) 35.444 23.025 ( -31.517 5.814 9.474) 33.420 24.659 ( 10.075 -7.651 1.325) 12.720 27.153 ( 27.791 -14.522 4.089) 31.622 28.796 ( 13.645 -11.869 -11.966) 21.685 33.905 ( 10.399 -41.101 -0.337) 42.397 38.697 ( -5.532 25.105 1.548) 25.753 ======================= Grid point 13 (11/126) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.503 ( 14.317 14.317 0.000) 20.247 2.660 ( 17.129 17.129 0.000) 24.225 3.270 ( 1.186 1.186 0.000) 1.677 3.593 ( -1.452 -1.452 0.000) 2.053 3.854 ( 5.594 5.594 0.000) 7.911 4.164 ( 8.706 8.706 0.000) 12.312 6.613 ( 7.046 7.046 0.000) 9.964 6.908 ( 16.030 16.030 0.000) 22.670 7.069 ( 16.626 16.626 0.000) 23.513 16.103 ( -21.099 -21.099 0.000) 29.838 16.273 ( -24.853 -24.853 0.000) 35.148 16.913 ( -27.933 -27.933 0.000) 39.504 17.835 ( 13.644 13.644 0.000) 19.295 20.517 ( 13.106 13.106 0.000) 18.535 22.396 ( 12.941 12.941 0.000) 18.302 22.482 ( 15.838 15.838 0.000) 22.399 24.713 ( -5.921 -5.921 0.000) 8.374 27.681 ( -28.300 -28.300 0.000) 40.023 28.255 ( -6.427 -6.427 0.000) 9.089 33.546 ( -26.184 -26.184 0.000) 37.029 38.961 ( 13.201 13.201 0.000) 18.669 ======================= Grid point 14 (12/126) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.245 ( 3.757 3.930 -0.827) 5.499 3.331 ( 1.229 1.170 -1.560) 2.305 3.543 ( 3.168 5.903 1.200) 6.805 3.582 ( -0.684 3.490 0.502) 3.592 3.961 ( 1.848 5.541 3.721) 6.926 4.187 ( -6.540 -3.690 -3.115) 8.130 6.979 ( -0.045 6.407 -0.128) 6.408 7.247 ( 0.238 32.341 -0.025) 32.342 8.032 ( -0.441 7.230 0.138) 7.245 14.297 ( -8.659 -9.381 -0.289) 12.770 15.848 ( -1.789 -51.544 -3.938) 51.725 16.101 ( 0.675 -60.626 2.616) 60.686 18.696 ( 6.355 27.616 5.718) 28.909 20.548 ( -8.118 -6.249 -6.802) 12.297 22.449 ( 2.693 26.297 4.699) 26.849 23.761 ( 4.887 -9.516 -5.891) 12.212 24.239 ( -7.956 1.439 7.652) 11.132 26.318 ( -1.411 -13.179 -6.789) 14.892 28.202 ( 4.689 -12.822 3.009) 13.980 32.692 ( 0.321 -44.658 -0.001) 44.659 39.239 ( -0.390 17.711 0.002) 17.716 ======================= Grid point 15 (13/126) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 318 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.724 ( -16.101 16.101 -2.984) 22.965 2.756 ( -12.650 12.650 -12.095) 21.594 3.328 ( -3.562 3.562 -2.472) 5.611 3.688 ( 2.915 -2.915 -4.376) 6.012 3.714 ( -5.851 5.851 7.426) 11.118 4.150 ( -4.500 4.500 1.055) 6.451 6.539 ( -8.588 8.588 2.821) 12.469 6.917 ( -16.266 16.266 -0.378) 23.006 7.024 ( -17.640 17.640 2.311) 25.054 15.573 ( 23.321 -23.321 17.486) 37.330 16.085 ( 20.750 -20.750 7.867) 30.381 17.054 ( 30.044 -30.044 -2.983) 42.594 18.304 ( -16.825 16.825 -18.175) 29.942 19.920 ( -10.685 10.685 22.499) 27.103 22.345 ( -15.640 15.640 6.117) 22.948 22.609 ( -22.212 22.212 -6.076) 31.995 24.681 ( 9.713 -9.713 1.704) 13.841 27.309 ( 24.248 -24.248 4.746) 34.619 28.817 ( 15.061 -15.061 -13.477) 25.205 33.557 ( 26.007 -26.007 -0.470) 36.783 38.914 ( -14.577 14.577 1.979) 20.710 ======================= Grid point 17 (14/126) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 213 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.988 ( 8.950 8.950 0.000) 12.658 3.181 ( 6.800 6.800 0.000) 9.617 3.415 ( 6.388 6.388 0.000) 9.034 3.536 ( 0.253 0.253 0.000) 0.358 4.063 ( 4.266 4.266 0.000) 6.032 4.348 ( -0.248 -0.248 0.000) 0.350 6.909 ( 7.313 7.313 0.000) 10.342 7.577 ( 15.525 15.525 0.000) 21.956 7.758 ( 15.435 15.435 0.000) 21.829 15.135 ( -29.191 -29.191 0.000) 41.282 15.311 ( -16.374 -16.374 0.000) 23.156 15.559 ( -34.742 -34.742 0.000) 49.132 18.524 ( 17.514 17.514 0.000) 24.769 20.770 ( -0.420 -0.420 0.000) 0.594 22.838 ( 8.453 8.453 0.000) 11.954 23.029 ( 10.291 10.291 0.000) 14.553 24.484 ( -4.809 -4.809 0.000) 6.801 26.646 ( -20.567 -20.567 0.000) 29.087 27.976 ( -6.665 -6.665 0.000) 9.426 32.424 ( -26.290 -26.290 0.000) 37.179 39.394 ( 7.739 7.739 0.000) 10.945 ======================= Grid point 18 (15/126) ======================= q-point: ( 0.00 -0.75 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.384 ( -0.059 2.931 -4.179) 5.105 3.424 ( 2.860 5.311 -5.164) 7.941 3.583 ( -2.948 0.189 -0.839) 3.071 3.689 ( -1.456 5.621 0.664) 5.844 3.947 ( -8.839 -0.742 3.368) 9.488 4.060 ( -0.439 2.517 4.318) 5.017 7.081 ( -5.997 8.917 -0.558) 10.761 7.800 ( -5.622 24.810 -0.256) 25.441 8.058 ( -12.767 8.339 0.333) 15.253 14.054 ( 8.604 -14.146 11.172) 19.973 15.005 ( 11.545 -32.657 -6.684) 35.276 15.119 ( 13.782 -43.614 0.396) 45.742 19.403 ( 7.472 25.910 3.889) 27.245 20.066 ( -19.590 -9.753 -1.461) 21.933 22.914 ( -1.589 15.529 3.752) 16.054 23.617 ( -1.186 -5.171 -12.149) 13.257 24.153 ( -3.476 1.253 11.990) 12.546 26.153 ( 10.155 -13.070 -3.913) 17.007 28.081 ( 10.162 -13.274 -0.642) 16.730 32.022 ( 14.270 -31.772 -0.297) 34.831 39.484 ( -3.276 9.323 0.232) 9.885 ======================= Grid point 21 (16/126) ======================= q-point: ( 0.00 0.00 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.256 ( 4.113 4.113 0.000) 5.817 3.346 ( 2.570 2.570 0.000) 3.635 3.642 ( 4.684 4.684 0.000) 6.625 3.652 ( 3.514 3.514 0.000) 4.970 4.200 ( 2.237 2.237 0.000) 3.164 4.200 ( -5.978 -5.978 0.000) 8.454 7.215 ( 6.764 6.764 0.000) 9.566 8.141 ( 10.688 10.688 0.000) 15.115 8.278 ( 8.929 8.929 0.000) 12.627 13.985 ( -23.330 -23.330 0.000) 32.994 14.221 ( -26.503 -26.503 0.000) 37.481 14.779 ( -8.848 -8.848 0.000) 12.512 19.171 ( 12.175 12.175 0.000) 17.219 20.610 ( -5.220 -5.220 0.000) 7.382 23.109 ( 4.531 4.531 0.000) 6.407 23.339 ( 4.741 4.741 0.000) 6.705 24.319 ( -3.076 -3.076 0.000) 4.350 26.013 ( -9.778 -9.778 0.000) 13.828 27.732 ( -4.600 -4.600 0.000) 6.505 31.495 ( -16.741 -16.741 0.000) 23.675 39.622 ( 3.426 3.426 0.000) 4.845 ======================= Grid point 25 (17/126) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 117 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.340 ( 0.000 0.000 0.000) 0.000 3.406 ( 0.000 0.000 0.000) 0.000 3.714 ( 0.000 0.000 0.000) 0.000 3.858 ( 0.000 0.000 0.000) 0.000 3.953 ( 0.000 0.000 0.000) 0.000 4.246 ( 0.000 0.000 0.000) 0.000 7.379 ( 0.000 0.000 0.000) 0.000 8.381 ( 0.000 0.000 0.000) 0.000 8.468 ( 0.000 0.000 0.000) 0.000 13.450 ( 0.000 0.000 0.000) 0.000 13.620 ( 0.000 0.000 0.000) 0.000 14.593 ( 0.000 0.000 0.000) 0.000 19.439 ( 0.000 0.000 0.000) 0.000 20.480 ( 0.000 0.000 0.000) 0.000 23.205 ( 0.000 0.000 0.000) 0.000 23.436 ( 0.000 0.000 0.000) 0.000 24.249 ( 0.000 0.000 0.000) 0.000 25.815 ( 0.000 0.000 0.000) 0.000 27.630 ( 0.000 0.000 0.000) 0.000 31.133 ( 0.000 0.000 0.000) 0.000 39.692 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 51 (18/126) ======================= q-point: ( 0.04 -0.04 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.658 ( -32.489 0.000 -0.000) 32.489 0.849 ( -39.669 0.000 -0.000) 39.669 1.150 ( -53.714 0.000 -0.000) 53.714 3.348 ( 0.360 -0.000 0.000) 0.360 3.376 ( -2.055 0.000 -0.000) 2.055 4.490 ( 8.709 -0.000 0.000) 8.709 5.659 ( -0.352 0.000 -0.000) 0.352 5.936 ( -17.394 0.000 -0.000) 17.394 6.019 ( -5.165 0.000 -0.000) 5.165 16.853 ( -3.719 0.000 -0.000) 3.719 17.857 ( 31.531 -0.000 0.000) 31.531 18.275 ( -3.410 0.000 -0.000) 3.410 18.519 ( -7.219 0.000 -0.000) 7.219 18.897 ( -6.590 0.000 -0.000) 6.590 20.606 ( 4.125 -0.000 0.000) 4.125 21.073 ( -33.454 0.000 -0.000) 33.454 25.087 ( 2.294 -0.000 0.000) 2.294 28.693 ( 2.827 -0.000 0.000) 2.827 30.236 ( 22.923 -0.000 0.000) 22.923 35.322 ( 1.631 -0.000 0.000) 1.631 37.331 ( -8.553 0.000 -0.000) 8.553 ======================= Grid point 52 (19/126) ======================= q-point: ( 0.04 0.21 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( 29.334 -0.000 6.971) 30.151 1.708 ( 32.682 -0.000 8.004) 33.648 2.381 ( 43.710 0.000 16.114) 46.585 3.308 ( -0.448 -0.000 -3.069) 3.101 3.408 ( 1.887 -0.000 -1.370) 2.331 4.277 ( -8.753 0.000 -0.966) 8.806 5.671 ( 0.502 0.000 0.201) 0.541 6.160 ( 8.764 -0.000 -1.529) 8.896 6.363 ( 23.694 -0.000 -2.668) 23.844 16.979 ( -37.987 -0.000 -12.846) 40.100 17.008 ( 6.432 0.000 4.765) 8.005 18.320 ( 6.108 -0.000 -5.432) 8.174 18.689 ( 14.054 -0.000 -3.628) 14.515 19.100 ( 11.036 -0.000 1.144) 11.095 20.336 ( 11.677 -0.000 -14.934) 18.957 21.490 ( 46.646 -0.000 -28.048) 54.429 25.185 ( -10.972 0.000 11.822) 16.129 28.884 ( -29.143 0.000 21.667) 36.315 29.709 ( -31.872 0.000 12.570) 34.261 35.277 ( -2.861 0.000 0.204) 2.868 37.397 ( 19.802 -0.000 -13.686) 24.071 ======================= Grid point 53 (20/126) ======================= q-point: ( 0.04 0.46 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.073 ( 19.324 -0.000 -7.438) 20.706 3.138 ( 8.381 -0.000 1.320) 8.484 3.244 ( 0.282 -0.000 -0.677) 0.734 3.320 ( 0.898 -0.000 -0.899) 1.271 3.848 ( -9.658 0.000 6.715) 11.763 4.423 ( 10.924 0.000 4.958) 11.997 5.698 ( 0.219 -0.000 -0.067) 0.229 6.727 ( 7.339 -0.000 -2.155) 7.649 7.673 ( 12.004 -0.000 -1.753) 12.131 14.791 ( -14.721 -0.000 -9.519) 17.530 17.492 ( 3.272 0.000 2.677) 4.227 18.618 ( 3.982 -0.000 -2.725) 4.825 19.413 ( 5.544 0.000 1.762) 5.817 19.788 ( 6.180 -0.000 -0.003) 6.180 20.604 ( -0.107 0.000 7.798) 7.798 23.608 ( 31.108 -0.000 -17.482) 35.683 24.589 ( -13.587 0.000 2.677) 13.848 26.928 ( -19.300 0.000 -1.812) 19.384 28.826 ( -8.014 0.000 7.371) 10.888 35.096 ( -1.745 0.000 0.103) 1.748 37.879 ( 1.535 -0.000 -0.837) 1.749 ======================= Grid point 54 (21/126) ======================= q-point: ( 0.04 -0.29 -0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.682 ( -28.659 0.000 5.121) 29.113 2.810 ( -18.987 0.000 -2.475) 19.147 3.277 ( 1.032 0.000 1.370) 1.716 3.399 ( 1.295 0.000 4.068) 4.269 3.855 ( -13.042 -0.000 -10.228) 16.574 3.951 ( -3.956 -0.000 -4.199) 5.769 5.692 ( -0.420 0.000 0.032) 0.421 6.592 ( -10.268 0.000 2.691) 10.615 7.372 ( -20.248 0.000 2.143) 20.361 15.491 ( 30.692 0.000 10.718) 32.509 17.317 ( -7.242 -0.000 -3.180) 7.910 18.585 ( -5.229 0.000 3.332) 6.200 19.249 ( -11.451 0.000 2.731) 11.772 19.605 ( -10.940 0.000 -0.176) 10.941 20.388 ( -0.473 -0.000 -10.140) 10.151 23.261 ( -34.067 0.000 16.372) 37.797 24.791 ( 10.474 -0.000 -2.971) 10.888 27.659 ( 32.105 0.000 15.601) 35.695 28.745 ( 10.367 -0.000 -20.955) 23.379 35.144 ( 2.923 -0.000 -0.133) 2.926 37.845 ( -4.184 0.000 1.537) 4.457 ======================= Grid point 56 (22/126) ======================= q-point: ( 0.04 0.21 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.102 ( 28.698 5.576 -0.772) 29.245 2.321 ( 27.575 0.440 7.383) 28.550 3.243 ( 5.847 1.057 -2.360) 6.394 3.413 ( 22.861 10.833 9.670) 27.083 3.507 ( 0.931 6.160 -3.274) 7.038 4.049 ( -6.629 -3.611 2.282) 7.886 5.884 ( 1.099 18.234 -0.156) 18.267 6.389 ( 10.424 2.336 -2.702) 11.019 6.893 ( 25.779 0.565 -2.530) 25.909 16.165 ( -36.575 -2.589 -13.314) 39.009 17.268 ( 7.938 8.627 5.703) 13.037 17.972 ( 3.789 -37.193 -2.828) 37.493 18.472 ( 1.938 -34.496 1.070) 34.567 19.673 ( 20.022 18.497 -7.369) 28.237 20.879 ( 0.803 36.800 4.884) 37.131 22.472 ( 40.960 1.315 -19.213) 45.261 24.946 ( -8.660 -3.557 4.653) 10.454 28.222 ( -28.732 -9.193 -10.967) 32.099 28.999 ( -21.554 -8.751 23.647) 33.171 34.834 ( -5.828 -30.199 0.142) 30.756 38.032 ( 9.627 25.889 -3.763) 27.876 ======================= Grid point 57 (23/126) ======================= q-point: ( 0.04 -0.54 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.216 ( 0.000 -2.477 0.000) 2.477 3.269 ( 0.000 4.438 -0.000) 4.438 3.326 ( 0.000 3.942 -0.000) 3.942 3.367 ( -0.000 -0.705 0.000) 0.705 3.764 ( 0.000 5.860 -0.000) 5.860 4.442 ( 0.000 -7.531 0.000) 7.531 5.963 ( 0.000 23.001 0.000) 23.001 6.822 ( 0.000 1.485 0.000) 1.485 7.827 ( 0.000 2.546 0.000) 2.546 14.584 ( 0.000 -4.664 0.000) 4.664 17.701 ( 0.000 16.134 0.000) 16.134 18.056 ( 0.000 -47.192 0.000) 47.192 18.668 ( 0.000 -54.588 0.000) 54.588 20.255 ( 0.000 19.772 -0.000) 19.772 21.130 ( 0.000 36.785 0.000) 36.785 24.008 ( 0.000 -4.406 0.000) 4.406 24.325 ( 0.000 -0.416 0.000) 0.416 26.654 ( 0.000 -6.068 0.000) 6.068 28.676 ( 0.000 -6.194 0.000) 6.194 34.620 ( 0.000 -38.676 0.000) 38.676 38.214 ( 0.000 25.880 0.000) 25.880 ======================= Grid point 60 (24/126) ======================= q-point: ( 0.04 -0.04 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.485 ( 12.146 30.271 0.000) 32.617 1.573 ( 2.032 33.139 -0.000) 33.201 2.570 ( 26.771 38.103 0.000) 46.567 3.301 ( -1.944 -0.955 -0.000) 2.166 3.498 ( 5.534 3.134 0.000) 6.360 4.208 ( -6.398 -9.287 -0.000) 11.278 5.870 ( 17.704 0.558 0.000) 17.713 6.210 ( 3.605 8.625 0.000) 9.348 6.381 ( -0.332 24.976 -0.000) 24.978 17.033 ( 6.174 7.360 0.000) 9.606 17.102 ( -0.497 -38.992 0.000) 38.996 17.935 ( -35.008 2.991 -0.000) 35.136 18.477 ( -19.727 -4.039 -0.000) 20.136 19.301 ( 17.803 22.783 0.000) 28.914 20.929 ( 35.777 -5.272 0.000) 36.163 21.844 ( -3.244 40.999 -0.000) 41.127 25.005 ( -1.728 -4.391 -0.000) 4.719 28.582 ( -2.994 -4.657 -0.000) 5.537 29.408 ( -17.068 -35.150 -0.000) 39.075 34.963 ( -22.813 -6.741 -0.000) 23.788 37.865 ( 23.250 11.812 0.000) 26.079 ======================= Grid point 61 (25/126) ======================= q-point: ( 0.04 0.21 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.723 ( 19.140 4.520 -0.029) 19.666 2.892 ( 21.201 5.194 3.712) 22.142 3.283 ( 1.215 1.630 1.866) 2.759 3.612 ( -2.768 1.186 -2.267) 3.769 3.771 ( 1.994 3.249 3.120) 4.926 4.160 ( 7.943 7.044 0.252) 10.619 6.445 ( 3.972 29.245 -0.263) 29.515 6.662 ( 9.095 4.055 -1.720) 10.105 7.436 ( 21.612 3.563 -1.192) 21.936 15.363 ( -32.041 -5.306 -12.440) 34.778 17.005 ( 0.264 -48.082 -6.188) 48.480 17.464 ( -4.955 -44.959 6.851) 45.747 17.884 ( 7.686 12.779 6.666) 16.334 20.373 ( 13.206 11.557 -13.132) 21.918 21.704 ( 0.901 37.515 8.561) 38.490 23.179 ( 29.316 -3.984 -6.312) 30.251 24.671 ( -8.796 -4.871 0.015) 10.055 27.324 ( -29.164 -15.290 -13.312) 35.518 28.513 ( -8.569 -9.784 17.169) 21.539 33.899 ( -10.373 -41.257 0.239) 42.542 38.723 ( 4.550 24.714 -1.084) 25.153 ======================= Grid point 62 (26/126) ======================= q-point: ( 0.04 -0.54 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.053 ( -11.277 2.385 -1.005) 11.570 3.248 ( -10.405 5.194 0.837) 11.659 3.373 ( 0.340 2.735 -4.227) 5.046 3.488 ( 1.692 6.182 3.216) 7.171 3.892 ( -0.724 2.083 -4.970) 5.438 4.248 ( -2.809 -4.170 2.135) 5.463 6.525 ( -3.109 31.420 -0.265) 31.575 6.801 ( -6.644 4.095 1.227) 7.901 7.774 ( -12.472 4.883 1.036) 13.433 14.621 ( 15.672 -6.931 9.352) 19.522 16.940 ( -1.717 -54.019 2.899) 54.124 17.454 ( 2.672 -59.697 -1.294) 59.770 18.132 ( -2.596 26.111 -5.031) 26.718 20.411 ( -9.408 4.154 5.156) 11.505 21.876 ( -0.582 34.171 -4.391) 34.457 23.595 ( -22.597 -1.444 5.674) 23.344 24.459 ( 9.338 -4.751 2.434) 10.756 26.669 ( 17.468 -11.432 1.775) 20.951 28.573 ( 7.476 -11.122 -6.533) 14.908 33.737 ( 5.599 -46.674 -0.225) 47.009 38.766 ( -1.607 25.706 0.652) 25.765 ======================= Grid point 63 (27/126) ======================= q-point: ( 0.04 -0.29 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.895 ( -19.754 19.754 -5.682) 28.509 1.902 ( -18.099 18.099 -9.813) 27.413 3.154 ( -17.079 17.079 -0.107) 24.153 3.326 ( -6.334 6.334 -6.896) 11.305 3.580 ( -5.471 5.471 3.973) 8.697 4.073 ( 5.591 -5.591 -0.597) 7.929 6.285 ( -13.487 13.487 -0.138) 19.074 6.297 ( -6.403 6.403 2.529) 9.402 6.412 ( -13.725 13.725 2.830) 19.615 16.786 ( 17.567 -17.567 14.491) 28.761 17.105 ( 19.053 -19.053 9.412) 28.541 17.438 ( -4.899 4.899 -16.404) 17.807 18.066 ( 18.743 -18.743 -1.052) 26.528 19.599 ( -21.200 21.200 14.117) 33.138 21.613 ( -25.769 25.769 13.199) 38.760 21.712 ( -18.660 18.660 3.301) 26.595 25.004 ( 7.240 -7.240 -5.723) 11.729 28.428 ( 19.206 -19.206 2.976) 27.324 29.161 ( 20.870 -20.870 -20.239) 35.788 34.512 ( 19.425 -19.425 -0.142) 27.472 38.249 ( -19.916 19.916 5.727) 28.742 ======================= Grid point 64 (28/126) ======================= q-point: ( 0.04 -0.04 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.270 ( 7.030 23.634 -0.000) 24.657 2.338 ( 13.035 25.183 0.000) 28.356 3.260 ( -0.289 -0.098 -0.000) 0.305 3.554 ( 7.552 11.917 0.000) 14.108 3.710 ( 7.911 3.168 0.000) 8.522 4.007 ( 3.694 2.226 0.000) 4.313 6.379 ( 27.278 2.787 0.000) 27.420 6.489 ( 4.815 9.013 0.000) 10.218 6.939 ( 2.163 26.468 -0.000) 26.557 16.247 ( -3.470 -38.589 0.000) 38.745 17.109 ( -44.068 -1.218 -0.000) 44.085 17.354 ( -0.689 5.077 -0.000) 5.123 17.785 ( -22.126 -6.078 -0.000) 22.946 20.183 ( 18.626 19.339 0.000) 26.850 21.656 ( 39.957 -4.054 0.000) 40.162 22.565 ( -5.914 36.239 -0.000) 36.719 24.824 ( -4.520 -6.440 -0.000) 7.868 28.226 ( -23.089 -35.137 -0.000) 42.044 28.385 ( -5.770 -5.198 -0.000) 7.766 34.158 ( -32.101 -14.687 -0.000) 35.301 38.592 ( 22.313 9.911 0.000) 24.415 ======================= Grid point 65 (29/126) ======================= q-point: ( 0.04 0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.098 ( 9.568 3.946 1.253) 10.425 3.290 ( 5.538 0.918 1.768) 5.885 3.421 ( 6.685 7.035 1.534) 9.825 3.567 ( 0.962 0.104 1.921) 2.151 3.941 ( 0.650 7.883 -0.207) 7.912 4.282 ( -2.326 -0.325 -3.739) 4.415 6.913 ( 5.916 5.908 -0.417) 8.371 7.196 ( 4.364 31.449 0.225) 31.751 7.907 ( 12.226 6.962 -0.236) 14.071 14.640 ( -23.533 -7.919 -7.602) 25.967 15.911 ( -4.227 -50.708 -5.710) 51.203 16.180 ( -8.393 -56.720 3.397) 57.438 18.528 ( 9.930 24.645 10.463) 28.556 20.621 ( 0.762 -1.820 -13.208) 13.355 22.410 ( 0.729 28.256 7.001) 29.120 23.524 ( 16.713 -8.533 -1.134) 18.800 24.419 ( -7.904 -1.848 0.305) 8.123 26.510 ( -16.506 -15.011 -8.557) 23.895 28.179 ( -2.441 -11.618 7.894) 14.257 32.789 ( -9.570 -42.522 0.257) 43.586 39.226 ( 1.827 17.192 -0.342) 17.292 ======================= Grid point 66 (30/126) ======================= q-point: ( 0.04 -0.54 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.966 ( -10.122 11.553 -6.685) 16.752 3.102 ( -15.752 7.416 -4.260) 17.924 3.402 ( -3.219 3.510 -4.610) 6.628 3.610 ( 2.935 -0.323 -1.309) 3.230 3.841 ( -5.466 3.484 3.841) 7.535 4.208 ( -0.792 1.221 4.862) 5.075 6.732 ( -9.482 7.689 1.300) 12.277 7.086 ( -6.434 29.288 -0.169) 29.986 7.525 ( -22.701 7.210 1.074) 23.843 14.952 ( 29.362 -8.143 16.290) 34.552 15.894 ( 3.826 -43.615 5.336) 44.106 16.527 ( 20.255 -46.491 -2.317) 50.765 18.583 ( -9.889 25.532 -15.975) 31.700 20.160 ( -11.840 -0.637 19.626) 22.930 22.492 ( -2.526 26.398 -0.337) 26.521 23.128 ( -23.606 3.941 -4.637) 24.378 24.498 ( 7.574 -7.274 5.444) 11.829 26.808 ( 22.929 -18.135 3.766) 29.476 28.524 ( 12.582 -13.692 -10.130) 21.175 33.092 ( 18.532 -35.949 -0.538) 40.448 39.130 ( -6.705 16.203 1.068) 17.568 ======================= Grid point 68 (31/126) ======================= q-point: ( 0.04 -0.04 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.818 ( 6.710 14.872 0.000) 16.315 3.015 ( 8.706 15.992 0.000) 18.208 3.310 ( 3.477 2.808 0.000) 4.469 3.557 ( -2.314 -1.422 -0.000) 2.716 3.935 ( 7.919 2.082 0.000) 8.188 4.300 ( 4.818 3.834 0.000) 6.157 6.772 ( 5.636 7.816 0.000) 9.636 7.078 ( 29.303 6.217 0.000) 29.955 7.547 ( 6.601 22.113 -0.000) 23.077 15.372 ( -6.452 -35.590 0.000) 36.170 16.097 ( -45.450 -5.122 -0.000) 45.738 16.412 ( -45.963 -19.322 -0.000) 49.859 18.139 ( 18.741 14.555 0.000) 23.729 20.718 ( 5.655 6.094 0.000) 8.314 22.340 ( 31.575 -2.701 0.000) 31.690 23.081 ( -7.190 26.316 -0.000) 27.280 24.581 ( -4.488 -6.971 -0.000) 8.290 27.093 ( -21.449 -27.010 -0.000) 34.491 28.136 ( -8.171 -4.460 -0.000) 9.309 33.079 ( -36.146 -18.481 -0.000) 40.597 39.155 ( 15.693 5.928 0.000) 16.775 ======================= Grid point 69 (32/126) ======================= q-point: ( 0.04 0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.319 ( 5.132 2.072 -0.197) 5.538 3.374 ( 2.071 3.472 -1.909) 4.471 3.603 ( 1.384 0.236 0.737) 1.586 3.679 ( 2.286 5.750 3.016) 6.884 4.082 ( -1.231 5.603 0.061) 5.737 4.126 ( -7.641 -2.431 -1.758) 8.209 7.138 ( 0.727 8.466 -0.033) 8.497 7.858 ( 0.386 25.373 0.021) 25.376 8.197 ( -0.381 8.342 -0.026) 8.351 14.067 ( -10.000 -13.219 5.456) 17.450 14.806 ( 2.185 -48.748 -3.937) 48.955 15.041 ( -0.826 -37.462 -3.971) 37.681 19.227 ( 9.257 21.713 10.788) 25.953 20.392 ( -11.263 -6.910 -9.839) 16.475 22.908 ( 0.973 17.724 4.043) 18.206 23.566 ( 5.971 -8.545 -4.170) 11.228 24.267 ( -6.124 0.987 4.888) 7.897 26.051 ( -1.060 -11.902 -5.350) 13.092 27.937 ( 3.356 -11.994 2.201) 12.648 31.867 ( 0.371 -33.653 -0.001) 33.655 39.519 ( -0.262 9.564 -0.000) 9.568 ======================= Grid point 72 (33/126) ======================= q-point: ( 0.04 -0.04 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.168 ( 4.292 8.127 0.000) 9.191 3.300 ( 1.795 4.938 0.000) 5.254 3.548 ( 6.288 5.597 0.000) 8.418 3.563 ( 2.457 2.192 0.000) 3.293 4.110 ( 6.288 0.317 0.000) 6.296 4.293 ( -2.826 -4.992 -0.000) 5.736 7.057 ( 7.656 6.193 0.000) 9.847 7.781 ( 23.741 6.500 0.000) 24.614 8.078 ( 9.176 11.762 0.000) 14.918 14.454 ( -17.746 -28.880 -0.000) 33.897 15.006 ( -47.328 -17.719 -0.000) 50.536 15.158 ( -30.271 -4.596 -0.000) 30.617 18.852 ( 18.583 13.882 0.000) 23.196 20.704 ( -4.079 -6.097 -0.000) 7.336 22.843 ( 19.855 -0.480 0.000) 19.860 23.368 ( -6.222 15.018 -0.000) 16.256 24.372 ( -2.099 -6.313 -0.000) 6.653 26.280 ( -15.123 -13.643 -0.000) 20.368 27.881 ( -9.180 -1.949 -0.000) 9.384 32.005 ( -31.715 -13.622 -0.000) 34.517 39.498 ( 9.008 2.647 0.000) 9.389 ======================= Grid point 73 (34/126) ======================= q-point: ( 0.04 -0.79 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.381 ( 1.108 -1.108 -2.163) 2.670 3.514 ( 2.549 -2.549 3.509) 5.031 3.564 ( -2.764 2.764 -8.684) 9.523 3.788 ( -2.874 2.874 -1.178) 4.232 3.970 ( -3.090 3.090 7.281) 8.492 4.130 ( -3.539 3.539 0.337) 5.016 7.246 ( -6.069 6.069 -0.589) 8.603 8.202 ( -11.147 11.147 -1.195) 15.809 8.217 ( -8.367 8.367 1.072) 11.881 13.781 ( 9.294 -9.294 14.065) 19.250 14.278 ( 28.239 -28.239 0.769) 39.944 14.647 ( 10.911 -10.911 -13.147) 20.272 19.681 ( 2.836 -2.836 17.026) 17.492 20.061 ( -12.599 12.599 -14.387) 22.901 23.133 ( -5.448 5.448 4.265) 8.806 23.505 ( 4.196 -4.196 -7.771) 9.777 24.210 ( -3.424 3.424 6.893) 8.423 25.926 ( 7.967 -7.967 -3.953) 11.941 27.843 ( 8.958 -8.958 0.259) 12.672 31.507 ( 17.181 -17.181 -0.204) 24.299 39.616 ( -3.739 3.739 0.115) 5.289 ======================= Grid point 75 (35/126) ======================= q-point: ( 0.04 -0.29 0.37) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.078 ( -2.539 12.432 0.864) 12.718 3.209 ( 1.073 13.228 2.972) 13.600 3.272 ( 1.193 2.445 -1.855) 3.292 3.437 ( 6.471 -2.881 5.266) 8.826 3.737 ( 0.893 -4.564 -6.962) 8.372 4.293 ( -1.590 10.783 -3.030) 11.313 5.945 ( 21.912 1.363 -0.108) 21.954 6.778 ( 1.250 5.785 1.584) 6.127 7.721 ( 2.079 10.973 0.920) 11.207 14.900 ( -3.844 -21.626 6.729) 22.973 17.589 ( 12.139 6.039 -3.421) 13.983 18.071 ( -45.090 0.505 1.184) 45.108 18.634 ( -52.235 3.783 0.512) 52.374 20.252 ( 22.171 7.036 6.804) 24.235 20.965 ( 37.357 4.343 -9.650) 38.827 23.819 ( -4.268 22.697 8.014) 24.446 24.495 ( -1.454 -15.800 -3.945) 16.350 27.009 ( -7.089 -20.637 12.406) 25.101 28.569 ( -5.563 -1.302 -11.883) 13.185 34.647 ( -37.736 -2.599 -0.085) 37.826 38.214 ( 25.818 0.752 0.537) 25.834 ======================= Grid point 76 (36/126) ======================= q-point: ( 0.04 -0.04 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.343 ( -0.033 4.271 -0.000) 4.271 3.403 ( 0.285 2.693 -0.000) 2.708 3.693 ( 2.102 0.452 0.000) 2.150 3.741 ( 7.242 4.482 0.000) 8.516 4.047 ( -5.298 -8.632 -0.000) 10.128 4.203 ( 4.116 -1.878 0.000) 4.524 7.304 ( 6.623 1.146 0.000) 6.721 8.260 ( 12.549 1.304 0.000) 12.617 8.370 ( 7.672 -1.248 0.000) 7.773 13.631 ( -15.943 -8.806 -0.000) 18.213 13.953 ( -30.946 1.325 -0.000) 30.975 14.696 ( -10.623 0.029 -0.000) 10.623 19.378 ( 6.939 8.272 0.000) 10.797 20.458 ( 0.817 -10.015 0.000) 10.049 23.134 ( 7.925 -0.041 0.000) 7.925 23.467 ( -4.088 5.584 -0.000) 6.920 24.241 ( 0.838 -4.429 0.000) 4.508 25.898 ( -7.657 -0.950 -0.000) 7.716 27.709 ( -7.228 2.572 -0.000) 7.672 31.323 ( -18.074 0.363 -0.000) 18.077 39.654 ( 3.826 -0.186 0.000) 3.831 ======================= Grid point 80 (37/126) ======================= q-point: ( 0.04 -0.29 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.194 ( 0.688 0.981 0.560) 1.323 3.291 ( 2.942 -0.480 -2.234) 3.725 3.420 ( 5.974 -0.155 0.048) 5.976 3.499 ( 3.331 -0.380 4.836) 5.884 3.853 ( 4.922 5.119 -4.054) 8.177 4.287 ( -5.973 -2.120 0.862) 6.397 6.559 ( 32.429 0.285 -0.003) 32.430 6.876 ( 3.552 -0.917 0.255) 3.678 7.904 ( 5.028 -0.842 -0.170) 5.101 14.468 ( -7.023 -8.109 1.046) 10.778 16.966 ( -54.854 -2.456 0.701) 54.913 17.400 ( -60.860 1.384 -2.374) 60.922 18.147 ( 22.650 3.847 -1.045) 22.998 20.582 ( 4.509 -4.205 6.266) 8.791 21.819 ( 33.935 4.190 -5.519) 34.635 23.925 ( -5.318 -5.589 4.867) 9.121 24.230 ( -1.243 -1.656 -8.423) 8.674 26.578 ( -11.356 -1.662 8.463) 14.260 28.449 ( -10.494 5.720 -3.946) 12.586 33.677 ( -48.561 0.197 0.002) 48.561 38.780 ( 25.920 -0.506 -0.004) 25.925 ======================= Grid point 84 (38/126) ======================= q-point: ( 0.04 0.71 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.232 ( 7.952 -4.079 5.345) 10.413 3.354 ( 4.947 -2.548 0.340) 5.575 3.524 ( 4.528 -0.898 2.320) 5.166 3.573 ( 5.281 -1.182 -0.813) 5.473 3.971 ( 0.069 -5.448 0.844) 5.514 4.067 ( -4.441 -0.533 -5.415) 7.024 6.905 ( 7.545 -6.887 0.060) 10.216 7.204 ( 31.508 -4.167 0.111) 31.782 7.889 ( 7.534 -13.079 -0.532) 15.103 14.305 ( -9.898 9.759 -6.516) 15.351 15.822 ( -47.058 -0.894 0.468) 47.069 16.220 ( -58.081 10.962 -0.532) 59.109 18.795 ( 30.547 3.113 -0.211) 30.706 20.283 ( -9.254 -16.977 -0.456) 19.341 22.495 ( 24.599 0.936 -2.651) 24.759 23.643 ( 3.536 -15.405 7.688) 17.576 24.207 ( -6.794 5.203 -10.436) 13.496 26.443 ( -14.213 12.613 4.409) 19.508 28.370 ( -13.939 11.241 1.055) 17.938 32.801 ( -42.330 10.041 0.258) 43.506 39.209 ( 17.460 -2.641 -0.353) 17.662 ======================= Grid point 87 (39/126) ======================= q-point: ( 0.04 0.46 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.627 ( 2.999 -22.675 -0.771) 22.885 2.898 ( 2.181 -16.588 4.047) 17.213 3.258 ( 2.615 -2.716 -0.655) 3.827 3.388 ( 6.623 0.847 -6.372) 9.229 3.972 ( -5.247 1.360 8.174) 9.808 4.101 ( 2.057 -12.908 5.571) 14.208 5.913 ( 19.922 -1.773 0.090) 20.001 6.547 ( 2.056 -10.906 -3.662) 11.687 7.340 ( 1.994 -21.608 -2.911) 21.895 15.191 ( -3.610 27.631 -15.586) 31.928 17.533 ( 8.322 -6.918 5.119) 11.972 17.990 ( -36.303 -3.371 -3.649) 36.641 18.570 ( -45.672 -3.631 2.510) 45.885 19.930 ( 15.100 -15.533 -3.098) 21.883 21.086 ( 35.961 -2.403 9.372) 37.240 22.907 ( 4.809 -38.034 -21.178) 43.797 24.793 ( -4.718 11.204 1.410) 12.238 27.392 ( -8.027 31.180 -3.858) 32.427 28.997 ( -6.981 14.914 12.927) 20.935 34.727 ( -34.845 4.687 0.196) 35.159 38.136 ( 26.096 -5.374 -1.970) 26.716 ======================= Grid point 88 (40/126) ======================= q-point: ( 0.04 0.71 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.310 ( 8.399 -8.399 2.017) 12.048 3.377 ( 6.526 -6.526 11.429) 14.690 3.559 ( 1.057 -1.057 4.477) 4.720 3.644 ( 0.717 -0.717 2.160) 2.386 3.789 ( 5.371 -5.371 -9.414) 12.096 4.072 ( -1.374 1.374 -6.866) 7.136 6.911 ( 9.521 -9.521 0.324) 13.468 7.615 ( 16.137 -16.137 0.713) 22.832 7.711 ( 15.578 -15.578 -1.090) 22.057 14.370 ( -18.846 18.846 -13.124) 29.708 15.234 ( -16.382 16.382 2.393) 23.291 15.685 ( -36.128 36.128 0.760) 51.099 19.382 ( 18.734 -18.734 13.623) 29.791 19.754 ( 0.505 -0.505 -16.597) 16.612 22.792 ( 10.901 -10.901 -4.743) 16.129 23.500 ( 10.026 -10.026 13.579) 19.633 24.182 ( -6.636 6.636 -11.713) 15.009 26.439 ( -16.476 16.476 2.594) 23.445 28.341 ( -14.315 14.315 2.714) 20.426 32.449 ( -26.384 26.384 0.435) 37.315 39.368 ( 8.434 -8.434 -0.477) 11.937 ======================= Grid point 91 (41/126) ======================= q-point: ( 0.04 0.46 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.376 ( 14.716 -17.333 6.006) 23.517 2.567 ( 6.642 -21.429 10.413) 24.733 3.252 ( 3.912 -4.148 -0.936) 5.778 3.554 ( 7.906 -1.564 -7.153) 10.775 3.739 ( 0.893 -8.923 6.843) 11.280 4.065 ( 1.751 -2.321 2.691) 3.962 6.344 ( 20.246 -4.597 -1.773) 20.837 6.422 ( 12.327 -8.486 -2.755) 15.217 6.881 ( 3.550 -27.138 -2.586) 27.491 15.803 ( -4.467 38.245 -15.677) 41.574 16.830 ( -43.216 -2.348 -8.714) 44.148 17.753 ( -36.263 12.955 3.312) 38.650 17.917 ( 18.482 -7.914 12.886) 23.880 19.721 ( 8.758 -21.502 -16.496) 28.480 21.753 ( 35.810 -7.232 2.494) 36.618 22.302 ( 12.029 -37.368 -10.703) 40.689 24.881 ( -8.919 11.099 1.936) 14.370 27.780 ( -20.261 31.514 -3.381) 37.618 29.127 ( -14.042 17.764 15.207) 27.276 34.165 ( -31.923 14.578 0.297) 35.096 38.509 ( 24.298 -13.226 -3.391) 27.872 ======================= Grid point 98 (42/126) ======================= q-point: ( 0.04 0.21 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( 19.190 -19.190 15.411) 31.209 1.110 ( 17.010 -17.010 18.198) 30.164 1.922 ( 34.303 -34.303 17.083) 51.432 3.317 ( -0.658 0.658 -0.979) 1.350 3.390 ( 3.403 -3.403 -3.857) 6.167 4.368 ( -7.038 7.038 -2.944) 10.380 5.829 ( 7.933 -7.933 0.274) 11.222 5.910 ( 9.873 -9.873 -3.550) 14.407 6.112 ( 1.759 -1.759 1.647) 2.984 16.944 ( 3.430 -3.430 3.898) 6.223 17.767 ( -10.866 10.866 -14.603) 21.199 17.806 ( -15.185 15.185 -3.682) 21.789 18.656 ( -9.266 9.266 1.722) 13.217 18.704 ( 21.017 -21.017 -15.024) 33.305 20.220 ( 44.435 -44.435 -50.795) 80.802 20.972 ( 15.485 -15.485 -1.764) 21.969 25.337 ( -9.647 9.647 14.283) 19.751 29.327 ( -32.739 32.739 48.264) 66.881 30.079 ( -19.660 19.660 8.196) 28.986 35.131 ( -10.078 10.078 0.156) 14.254 37.261 ( 29.964 -29.964 -26.707) 50.089 ======================= Grid point 101 (43/126) ======================= q-point: ( 0.08 -0.08 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.357 ( -34.459 0.000 -0.000) 34.459 1.630 ( -34.941 0.000 -0.000) 34.941 2.207 ( -47.338 0.000 -0.000) 47.338 3.337 ( 0.748 -0.000 0.000) 0.748 3.422 ( -2.059 0.000 -0.000) 2.059 4.285 ( 10.306 -0.000 0.000) 10.306 5.669 ( -0.571 0.000 -0.000) 0.571 6.172 ( -9.294 0.000 -0.000) 9.294 6.389 ( -24.702 0.000 -0.000) 24.702 16.963 ( -6.619 0.000 -0.000) 6.619 17.106 ( 38.239 -0.000 0.000) 38.239 18.373 ( -5.741 0.000 -0.000) 5.741 18.727 ( -12.343 0.000 -0.000) 12.343 19.088 ( -11.343 0.000 -0.000) 11.343 20.484 ( 6.878 -0.000 0.000) 6.878 21.879 ( -41.067 0.000 -0.000) 41.067 25.019 ( 4.091 -0.000 0.000) 4.091 28.614 ( 4.552 -0.000 0.000) 4.552 29.590 ( 37.423 -0.000 0.000) 37.423 35.275 ( 2.852 -0.000 0.000) 2.852 37.545 ( -10.807 0.000 -0.000) 10.807 ======================= Grid point 102 (44/126) ======================= q-point: ( 0.08 0.17 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( 22.010 0.000 20.344) 29.972 1.009 ( 32.793 0.000 15.380) 36.221 1.462 ( 41.542 0.000 28.546) 50.405 3.314 ( -0.197 -0.000 -3.576) 3.582 3.359 ( 2.681 -0.000 -2.379) 3.584 4.453 ( -7.506 -0.000 -4.136) 8.570 5.662 ( 0.306 0.000 0.327) 0.448 5.870 ( 17.238 -0.000 -2.757) 17.457 6.116 ( -0.827 0.000 3.110) 3.217 16.901 ( 3.645 0.000 5.053) 6.231 17.674 ( -20.798 -0.000 -19.217) 28.317 18.216 ( 3.625 -0.000 -6.031) 7.037 18.339 ( 25.152 -0.000 -17.798) 30.812 18.914 ( 6.365 0.000 1.688) 6.585 19.540 ( 64.163 -0.000 -52.298) 82.777 20.791 ( 17.794 -0.000 -3.147) 18.070 25.461 ( -15.388 0.000 13.371) 20.386 29.834 ( -74.847 0.000 65.513) 99.469 30.296 ( -22.600 0.000 8.138) 24.020 35.324 ( -1.635 0.000 0.218) 1.650 36.755 ( 49.442 -0.000 -39.219) 63.108 ======================= Grid point 103 (45/126) ======================= q-point: ( 0.08 0.42 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 326 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.603 ( 24.730 -0.000 -2.572) 24.863 2.874 ( 16.809 -0.000 4.170) 17.318 3.239 ( 0.203 -0.000 -2.624) 2.632 3.302 ( 1.396 -0.000 -6.096) 6.254 4.026 ( -7.165 0.000 6.387) 9.598 4.089 ( 20.711 0.000 10.692) 23.308 5.692 ( 0.358 -0.000 -0.048) 0.362 6.527 ( 11.132 -0.000 -3.977) 11.821 7.319 ( 21.315 -0.000 -3.301) 21.569 15.231 ( -27.071 -0.000 -15.973) 31.432 17.397 ( 5.706 0.000 5.089) 7.646 18.502 ( 6.911 -0.000 -5.248) 8.677 19.242 ( 10.822 -0.000 2.353) 11.075 19.608 ( 10.653 -0.000 0.190) 10.655 20.602 ( 0.656 0.000 12.110) 12.128 22.853 ( 41.122 -0.000 -25.930) 48.614 24.843 ( -11.483 0.000 2.280) 11.707 27.477 ( -32.398 0.000 -3.676) 32.606 29.071 ( -15.502 0.000 13.201) 20.361 35.147 ( -2.983 0.000 0.190) 2.989 37.809 ( 5.822 -0.000 -2.169) 6.213 ======================= Grid point 104 (46/126) ======================= q-point: ( 0.08 -0.33 -0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.118 ( -10.462 0.000 -0.781) 10.491 3.209 ( -20.481 0.000 5.710) 21.262 3.253 ( 1.218 0.000 0.328) 1.262 3.351 ( 2.618 0.000 3.283) 4.199 3.728 ( 8.293 -0.000 -6.070) 10.277 4.320 ( -14.791 -0.000 -5.277) 15.704 5.699 ( -0.190 0.000 0.045) 0.196 6.766 ( -5.815 0.000 1.763) 6.076 7.700 ( -10.665 0.000 1.078) 10.720 14.942 ( 21.466 0.000 6.029) 22.297 17.449 ( -5.200 -0.000 -1.789) 5.499 18.663 ( -1.990 0.000 1.840) 2.710 19.444 ( -6.985 0.000 4.285) 8.195 19.788 ( -6.242 0.000 -0.016) 6.242 20.439 ( -4.419 -0.000 -8.993) 10.020 23.865 ( -23.795 0.000 9.495) 25.619 24.511 ( 17.158 -0.000 -4.847) 17.829 27.084 ( 21.028 0.000 13.108) 24.778 28.628 ( 1.254 -0.000 -12.551) 12.614 35.095 ( 1.667 -0.000 -0.072) 1.668 37.893 ( -0.788 0.000 0.578) 0.978 ======================= Grid point 110 (47/126) ======================= q-point: ( 0.08 0.17 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.292 ( 21.065 12.395 2.771) 24.597 2.405 ( 24.927 8.297 6.654) 27.101 3.260 ( 1.070 0.892 -0.102) 1.396 3.601 ( 8.375 5.154 4.031) 10.628 3.677 ( 5.197 8.297 -2.768) 10.175 4.023 ( 2.362 3.116 1.648) 4.243 6.370 ( 3.023 25.868 -0.949) 26.061 6.468 ( 9.051 6.288 -2.046) 11.209 6.923 ( 26.700 2.591 -1.695) 26.878 16.096 ( -37.534 -4.172 -14.187) 40.342 16.997 ( 0.157 -40.807 -8.655) 41.716 17.551 ( 0.749 -8.044 15.564) 17.536 17.796 ( -3.968 -15.972 1.516) 16.527 20.031 ( 19.243 15.781 -14.765) 28.937 21.694 ( 0.420 39.195 3.353) 39.340 22.486 ( 37.006 -0.282 -8.013) 37.865 24.843 ( -7.984 -6.073 1.858) 10.202 27.936 ( -27.828 -18.144 -13.946) 36.029 28.765 ( -15.842 -12.705 23.006) 30.687 34.160 ( -14.655 -32.049 0.211) 35.242 38.567 ( 10.953 22.938 -2.502) 25.542 ======================= Grid point 111 (48/126) ======================= q-point: ( 0.08 -0.58 0.08) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 302 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.188 ( 0.000 0.332 0.000) 0.332 3.323 ( 0.000 -0.437 -0.000) 0.437 3.421 ( -0.000 6.736 -0.000) 6.736 3.438 ( 0.000 6.510 0.000) 6.510 3.898 ( 0.000 6.415 0.000) 6.415 4.277 ( 0.000 -7.740 0.000) 7.740 6.559 ( 0.000 32.409 0.000) 32.409 6.873 ( 0.000 3.623 0.000) 3.623 7.906 ( 0.000 5.028 0.000) 5.028 14.456 ( 0.000 -7.331 0.000) 7.331 16.958 ( 0.000 -55.665 0.000) 55.665 17.427 ( 0.000 -62.775 0.000) 62.775 18.159 ( 0.000 26.814 0.000) 26.814 20.510 ( 0.000 4.410 -0.000) 4.410 21.881 ( 0.000 33.699 0.000) 33.699 23.879 ( 0.000 -7.780 0.000) 7.780 24.320 ( 0.000 -0.004 0.000) 0.004 26.478 ( 0.000 -10.451 0.000) 10.451 28.494 ( 0.000 -10.976 0.000) 10.976 33.677 ( 0.000 -48.561 0.000) 48.561 38.781 ( 0.000 25.919 0.000) 25.919 ======================= Grid point 114 (49/126) ======================= q-point: ( 0.08 -0.08 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.137 ( 6.228 31.486 -0.000) 32.096 2.230 ( -2.550 28.867 -0.000) 28.979 3.283 ( -1.834 -0.839 -0.000) 2.017 3.290 ( 14.678 30.211 0.000) 33.587 3.545 ( 7.273 1.243 0.000) 7.379 4.026 ( -3.475 -7.748 -0.000) 8.491 5.886 ( 18.408 1.049 0.000) 18.438 6.415 ( 2.328 10.616 -0.000) 10.869 6.918 ( 0.250 25.549 -0.000) 25.550 16.300 ( -1.700 -37.363 0.000) 37.402 17.205 ( 7.674 8.900 0.000) 11.752 18.001 ( -39.119 3.106 -0.000) 39.242 18.463 ( -34.718 2.146 -0.000) 34.784 19.753 ( 22.530 20.118 0.000) 30.205 20.828 ( 37.186 -3.898 0.000) 37.390 22.669 ( -3.718 37.282 -0.000) 37.466 24.895 ( -2.196 -6.223 -0.000) 6.599 28.482 ( -3.327 -4.496 -0.000) 5.593 28.609 ( -13.012 -40.206 0.000) 42.259 34.833 ( -30.204 -5.839 -0.000) 30.763 38.070 ( 25.349 7.678 0.000) 26.487 ======================= Grid point 115 (50/126) ======================= q-point: ( 0.08 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.858 ( 13.155 8.128 4.261) 16.040 3.040 ( 16.424 8.360 2.515) 18.600 3.334 ( 2.759 3.410 2.533) 5.065 3.575 ( -1.668 -2.293 1.770) 3.342 3.908 ( 2.828 7.220 -2.778) 8.237 4.277 ( 2.979 3.806 -2.529) 5.455 6.758 ( 8.315 6.317 -1.290) 10.522 7.081 ( 6.269 29.212 0.286) 29.878 7.541 ( 22.270 6.773 -0.579) 23.285 15.242 ( -33.312 -6.185 -13.045) 36.306 16.010 ( -5.297 -45.971 -6.826) 46.776 16.467 ( -19.380 -46.093 4.022) 50.163 18.283 ( 13.418 20.715 14.095) 28.422 20.532 ( 7.420 4.385 -17.852) 19.824 22.420 ( -1.501 30.852 6.394) 31.543 23.081 ( 25.710 -5.230 0.571) 26.243 24.566 ( -6.643 -4.972 -1.895) 8.511 26.955 ( -24.801 -19.491 -10.910) 33.377 28.293 ( -8.173 -10.855 13.360) 19.056 33.083 ( -18.496 -36.088 0.380) 40.554 39.148 ( 6.154 15.841 -0.742) 17.011 ======================= Grid point 116 (51/126) ======================= q-point: ( 0.08 -0.58 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.144 ( -6.882 6.079 -3.762) 9.923 3.328 ( -3.323 1.792 -2.065) 4.303 3.462 ( -4.748 6.238 -3.006) 8.396 3.592 ( -0.626 3.483 -0.140) 3.542 3.946 ( -4.812 3.269 -1.038) 5.909 4.186 ( 2.540 -1.892 6.370) 7.115 6.906 ( -6.500 6.855 0.252) 9.450 7.201 ( -4.190 31.399 -0.238) 31.678 7.900 ( -12.642 7.207 0.543) 14.562 14.466 ( 16.346 -7.679 10.057) 20.671 15.834 ( 2.312 -50.684 2.227) 50.785 16.220 ( 9.271 -57.423 -0.867) 58.173 18.725 ( -4.100 29.477 -8.442) 30.935 20.377 ( -8.107 -6.148 10.442) 14.579 22.509 ( 0.214 26.377 -2.329) 26.481 23.535 ( -14.727 -4.450 -3.167) 15.707 24.373 ( 4.376 -3.139 6.077) 8.120 26.401 ( 14.900 -13.878 1.585) 20.424 28.313 ( 7.243 -13.327 -5.447) 16.117 32.795 ( 9.805 -42.426 -0.364) 43.546 39.218 ( -2.230 17.324 0.492) 17.474 ======================= Grid point 118 (52/126) ======================= q-point: ( 0.08 -0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.730 ( 1.445 19.610 -0.000) 19.663 2.851 ( 6.382 23.195 -0.000) 24.056 3.265 ( 1.000 0.516 0.000) 1.126 3.628 ( -4.321 -1.505 -0.000) 4.576 3.745 ( 9.873 0.238 0.000) 9.876 4.156 ( 8.538 8.848 0.000) 12.296 6.448 ( 29.691 3.709 0.000) 29.922 6.679 ( 3.285 8.825 0.000) 9.417 7.447 ( 3.216 21.343 -0.000) 21.584 15.490 ( -4.801 -33.654 0.000) 33.994 17.082 ( -48.377 -1.601 -0.000) 48.404 17.368 ( -36.382 -1.927 -0.000) 36.433 17.825 ( 2.556 7.436 0.000) 7.863 20.518 ( 14.024 12.425 0.000) 18.736 21.604 ( 38.469 -0.633 0.000) 38.475 23.240 ( -7.437 28.321 -0.000) 29.281 24.669 ( -3.843 -8.817 -0.000) 9.618 27.506 ( -17.511 -32.620 -0.000) 37.023 28.297 ( -6.936 -2.797 -0.000) 7.479 33.897 ( -41.322 -10.361 -0.000) 42.601 38.734 ( 24.550 4.137 0.000) 24.896 ======================= Grid point 119 (53/126) ======================= q-point: ( 0.08 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.198 ( 6.608 5.185 3.215) 8.994 3.314 ( 3.855 1.430 1.369) 4.333 3.541 ( 4.206 3.091 0.498) 5.244 3.605 ( 4.128 4.830 3.080) 7.061 4.087 ( 1.020 5.782 -2.446) 6.361 4.255 ( -4.578 -2.437 -3.905) 6.492 7.060 ( 6.217 7.915 0.341) 10.070 7.785 ( 6.334 23.962 0.374) 24.787 8.075 ( 11.901 8.930 -0.337) 14.883 14.451 ( -26.171 -11.349 -1.806) 28.583 14.930 ( -11.438 -42.363 -6.671) 44.384 15.135 ( -10.571 -40.998 -1.224) 42.357 19.004 ( 12.609 20.083 14.871) 27.990 20.543 ( -3.845 -4.598 -15.837) 16.933 22.910 ( -1.562 19.587 5.609) 20.434 23.360 ( 13.988 -6.595 0.012) 15.464 24.380 ( -4.641 -1.982 0.021) 5.047 26.201 ( -12.751 -14.140 -6.692) 20.182 27.944 ( -3.841 -10.401 5.609) 12.426 32.008 ( -13.733 -31.725 0.296) 34.571 39.495 ( 2.753 9.061 -0.229) 9.472 ======================= Grid point 120 (54/126) ======================= q-point: ( 0.08 -0.58 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.179 ( -7.705 7.705 -9.472) 14.438 3.259 ( -7.212 7.212 -3.175) 10.683 3.480 ( -3.800 3.800 -3.589) 6.463 3.596 ( -0.901 0.901 -2.733) 3.016 3.938 ( -4.718 4.718 6.626) 9.403 4.206 ( 1.297 -1.297 6.905) 7.144 6.907 ( -8.699 8.699 -0.112) 12.302 7.599 ( -15.863 15.863 -0.954) 22.455 7.734 ( -15.437 15.437 1.222) 21.865 14.699 ( 17.920 -17.920 21.097) 32.975 15.185 ( 21.947 -21.947 -2.582) 31.144 15.663 ( 35.351 -35.351 -1.698) 50.022 19.051 ( -18.127 18.127 -20.548) 32.855 20.152 ( -0.850 0.850 24.403) 24.433 22.897 ( -10.673 10.673 5.971) 16.232 23.225 ( -7.488 7.488 -15.312) 18.617 24.378 ( 3.981 -3.981 8.173) 9.924 26.427 ( 17.597 -17.597 2.649) 25.026 28.249 ( 12.173 -12.173 -7.417) 18.745 32.438 ( 26.345 -26.345 -0.615) 37.263 39.379 ( -8.141 8.141 0.664) 11.532 ======================= Grid point 122 (55/126) ======================= q-point: ( 0.08 -0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.089 ( 2.960 10.651 -0.000) 11.055 3.272 ( 0.940 7.313 -0.000) 7.374 3.406 ( 6.864 7.011 0.000) 9.812 3.546 ( -0.698 0.430 -0.000) 0.819 3.944 ( 9.425 -0.899 0.000) 9.467 4.318 ( 0.302 -2.075 0.000) 2.097 6.918 ( 5.426 5.615 0.000) 7.808 7.194 ( 31.531 4.480 0.000) 31.848 7.909 ( 6.883 12.061 0.000) 13.887 14.715 ( -9.158 -26.677 -0.000) 28.205 15.995 ( -47.197 -4.682 -0.000) 47.429 16.123 ( -58.357 -8.356 -0.000) 58.953 18.418 ( 22.164 11.919 0.000) 25.166 20.763 ( -0.719 -1.968 -0.000) 2.095 22.327 ( 29.288 1.535 0.000) 29.328 23.541 ( -9.580 17.988 -0.000) 20.380 24.407 ( -1.353 -10.234 0.000) 10.323 26.613 ( -16.311 -17.737 -0.000) 24.096 28.089 ( -10.242 0.396 -0.000) 10.250 32.786 ( -42.562 -9.472 -0.000) 43.603 39.229 ( 17.139 1.662 0.000) 17.219 ======================= Grid point 123 (56/126) ======================= q-point: ( 0.08 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.352 ( 1.702 1.570 1.118) 2.571 3.424 ( 4.473 0.530 1.686) 4.810 3.609 ( -0.457 0.707 -5.088) 5.157 3.789 ( 2.224 4.656 1.816) 5.470 4.070 ( -5.744 -2.557 2.500) 6.766 4.183 ( -1.216 3.517 -2.050) 4.249 7.304 ( 0.810 6.630 0.002) 6.679 8.267 ( 1.073 13.081 0.562) 13.137 8.362 ( -1.037 7.040 -0.743) 7.155 13.759 ( -8.079 -14.140 12.948) 20.805 13.955 ( 1.820 -30.194 0.402) 30.252 14.531 ( 1.043 -13.254 -16.115) 20.891 19.540 ( 8.087 7.991 16.002) 19.630 20.319 ( -9.338 0.094 -14.107) 16.918 23.178 ( -0.514 7.899 4.101) 8.915 23.432 ( 4.255 -3.689 -3.360) 6.558 24.279 ( -3.030 0.219 3.240) 4.442 25.846 ( -0.575 -7.321 -4.451) 8.587 27.729 ( 1.767 -7.441 1.672) 7.828 31.323 ( 0.256 -18.074 -0.000) 18.075 39.654 ( -0.132 3.825 -0.002) 3.828 ======================= Grid point 126 (57/126) ======================= q-point: ( 0.08 -0.08 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.326 ( 2.168 7.182 -0.000) 7.502 3.391 ( 0.997 3.638 -0.000) 3.772 3.612 ( 4.262 2.122 0.000) 4.761 3.627 ( 4.083 1.787 0.000) 4.457 4.082 ( 7.192 -2.730 0.000) 7.693 4.144 ( -4.025 -9.167 -0.000) 10.011 7.138 ( 8.429 1.028 0.000) 8.491 7.857 ( 25.287 0.540 0.000) 25.292 8.198 ( 8.515 -0.531 0.000) 8.532 14.008 ( -17.456 -12.885 -0.000) 21.696 14.841 ( -52.551 2.083 -0.000) 52.592 15.093 ( -29.104 -1.532 -0.000) 29.144 19.108 ( 19.011 11.153 0.000) 22.041 20.500 ( -5.033 -14.009 -0.000) 14.885 22.861 ( 18.042 1.731 0.000) 18.125 23.615 ( -9.679 9.304 -0.000) 13.425 24.208 ( 2.483 -9.609 0.000) 9.925 26.114 ( -12.587 -1.815 -0.000) 12.717 27.911 ( -11.588 4.925 -0.000) 12.591 31.867 ( -33.653 0.525 -0.000) 33.658 39.519 ( 9.565 -0.370 0.000) 9.572 ======================= Grid point 130 (58/126) ======================= q-point: ( 0.08 -0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.214 ( -1.870 -1.743 -0.501) 2.605 3.230 ( 1.781 -0.545 -2.602) 3.200 3.295 ( 5.351 -5.136 -0.457) 7.431 3.458 ( 1.308 -0.318 5.290) 5.459 3.758 ( 3.806 8.491 -0.508) 9.319 4.427 ( -6.757 2.072 -1.355) 7.196 5.963 ( 22.999 0.206 -0.024) 23.000 6.826 ( 1.442 -1.520 0.359) 2.125 7.825 ( 2.535 -1.257 -0.156) 2.834 14.585 ( -4.020 -8.042 0.030) 8.991 17.681 ( 13.992 2.635 -1.608) 14.328 18.058 ( -47.203 -1.828 0.122) 47.238 18.687 ( -54.173 1.174 1.543) 54.207 20.319 ( 20.783 -0.785 5.959) 21.635 21.069 ( 36.231 5.402 -5.622) 37.061 23.977 ( -0.557 -21.479 -2.869) 21.677 24.289 ( -3.349 10.311 -2.662) 11.163 26.770 ( -6.645 -1.837 9.856) 12.028 28.623 ( -5.884 6.374 -4.735) 9.883 34.620 ( -38.676 0.103 0.001) 38.676 38.214 ( 25.881 -0.593 -0.005) 25.888 ======================= Grid point 131 (59/126) ======================= q-point: ( 0.08 0.92 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.432 ( -4.083 4.083 -0.000) 5.775 3.447 ( -1.211 1.211 -0.000) 1.713 3.677 ( 1.765 -1.765 0.000) 2.496 3.800 ( 2.688 -2.688 0.000) 3.801 3.870 ( 4.008 -4.008 0.000) 5.668 4.128 ( 5.017 -5.017 0.000) 7.096 7.252 ( 5.908 -5.908 0.000) 8.355 8.207 ( 8.345 -8.345 0.000) 11.801 8.214 ( 11.250 -11.250 0.000) 15.910 13.644 ( -9.432 9.432 -0.000) 13.339 14.272 ( -28.535 28.535 -0.000) 40.355 14.779 ( -8.571 8.571 -0.000) 12.121 19.512 ( -2.853 2.853 -0.000) 4.035 20.201 ( 12.716 -12.716 0.000) 17.983 23.090 ( 5.555 -5.555 0.000) 7.856 23.589 ( -7.376 7.376 -0.000) 10.431 24.131 ( 6.335 -6.335 0.000) 8.959 25.973 ( -7.822 7.822 -0.000) 11.061 27.837 ( -9.493 9.493 -0.000) 13.425 31.509 ( -17.257 17.257 -0.000) 24.405 39.615 ( 3.794 -3.794 0.000) 5.366 ======================= Grid point 135 (60/126) ======================= q-point: ( 0.08 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.091 ( 5.472 -10.018 2.886) 11.774 3.228 ( 5.720 -6.692 -1.440) 8.921 3.395 ( 7.081 0.951 -2.301) 7.506 3.486 ( 3.988 -2.775 3.298) 5.872 3.960 ( 0.372 3.784 2.163) 4.374 4.209 ( -8.221 -4.670 -1.715) 9.609 6.531 ( 31.482 -2.909 0.303) 31.618 6.782 ( 4.667 -7.878 -0.730) 9.186 7.754 ( 5.339 -13.294 -0.919) 14.356 14.477 ( -6.728 9.266 -5.638) 12.763 16.898 ( -54.235 -4.050 -1.567) 54.409 17.454 ( -57.920 3.871 -0.754) 58.054 18.198 ( 24.500 1.113 1.894) 24.598 20.388 ( 0.557 -14.331 1.716) 14.444 21.897 ( 32.601 2.700 -1.383) 32.742 23.504 ( 8.395 -27.471 -3.705) 28.963 24.388 ( -9.170 10.722 -3.983) 14.660 26.720 ( -11.940 14.513 5.250) 19.513 28.639 ( -11.396 12.273 1.094) 16.783 33.740 ( -46.563 5.746 0.160) 46.916 38.755 ( 25.825 -2.176 -0.469) 25.921 ======================= Grid point 139 (61/126) ======================= q-point: ( 0.08 0.67 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.066 ( 13.170 -12.011 3.316) 18.130 3.216 ( 8.534 -8.715 8.189) 14.692 3.489 ( 4.396 -5.079 3.997) 7.816 3.580 ( 6.734 2.462 -5.054) 8.772 3.808 ( -6.203 -6.878 0.925) 9.308 4.106 ( -1.693 1.846 -5.606) 6.140 6.715 ( 8.798 -10.590 -0.544) 13.778 7.087 ( 29.636 -6.692 -0.071) 30.382 7.506 ( 7.699 -23.163 -0.920) 24.427 14.695 ( -10.938 26.831 -10.298) 30.750 15.818 ( -39.937 1.068 -2.826) 40.051 16.556 ( -46.561 21.185 0.956) 51.163 18.807 ( 30.972 -3.135 7.180) 31.947 19.882 ( -7.728 -19.691 -9.207) 23.070 22.453 ( 21.563 -5.687 -3.192) 22.528 23.224 ( 15.787 -23.551 4.676) 28.736 24.389 ( -11.864 11.347 -5.293) 17.249 26.803 ( -17.759 21.083 1.954) 27.635 28.653 ( -15.070 15.462 3.992) 21.957 33.101 ( -35.810 18.567 0.381) 40.339 39.112 ( 16.567 -7.262 -0.768) 18.105 ======================= Grid point 142 (62/126) ======================= q-point: ( 0.08 0.42 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.150 ( 6.739 -22.099 6.039) 23.880 2.474 ( 2.638 -23.717 8.788) 25.429 3.181 ( 1.896 -6.497 -4.533) 8.145 3.381 ( 8.714 -2.180 -7.344) 11.603 3.666 ( 3.939 -19.069 13.902) 23.925 4.101 ( -3.657 3.835 2.903) 6.042 5.880 ( 17.807 -1.302 -0.232) 17.856 6.320 ( 2.489 -10.249 -4.452) 11.448 6.832 ( 1.317 -26.182 -3.731) 26.479 15.868 ( -2.260 36.758 -16.978) 40.553 17.381 ( 5.064 -7.274 6.196) 10.814 17.903 ( -29.975 -4.805 -4.669) 30.715 18.508 ( -34.121 -1.824 2.841) 34.288 19.533 ( 9.773 -22.349 -6.592) 25.268 20.987 ( 35.064 -8.887 6.538) 36.759 22.053 ( 10.860 -42.489 -23.759) 49.877 25.032 ( -5.196 11.913 4.009) 13.601 28.120 ( -11.738 38.285 -0.845) 40.052 29.372 ( -8.783 20.897 15.646) 27.543 34.838 ( -30.187 5.801 0.197) 30.740 37.948 ( 26.982 -13.594 -4.851) 30.599 ======================= Grid point 146 (63/126) ======================= q-point: ( 0.08 0.42 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 320 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.049 ( 15.128 -15.128 10.532) 23.845 2.140 ( 16.546 -16.546 14.851) 27.715 3.116 ( 10.383 -10.383 -3.989) 15.216 3.474 ( 5.386 -5.386 -7.337) 10.576 3.516 ( 10.178 -10.178 12.283) 18.922 4.086 ( -3.751 3.751 0.613) 5.340 6.232 ( 5.795 -5.795 -4.215) 9.215 6.289 ( 13.464 -13.464 0.194) 19.042 6.343 ( 14.383 -14.383 -4.237) 20.777 16.545 ( -21.647 21.647 -11.019) 32.537 16.893 ( -17.905 17.905 -12.069) 28.051 17.720 ( 10.073 -10.073 13.075) 19.336 18.097 ( -19.665 19.665 2.392) 27.913 19.281 ( 19.248 -19.248 -18.001) 32.634 21.388 ( 36.346 -36.346 -9.629) 52.295 21.632 ( 17.946 -17.946 -4.928) 25.853 25.108 ( -10.188 10.188 4.845) 15.201 28.430 ( -30.050 30.050 2.636) 42.579 29.511 ( -18.341 18.341 15.632) 30.285 34.516 ( -19.368 19.368 0.202) 27.392 38.124 ( 24.061 -24.061 -6.936) 34.728 ======================= Grid point 152 (64/126) ======================= q-point: ( 0.12 -0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.074 ( -33.897 0.000 -0.000) 33.897 2.288 ( -28.006 0.000 -0.000) 28.006 3.099 ( -38.009 0.000 -0.000) 38.009 3.317 ( 1.143 -0.000 0.000) 1.143 3.451 ( -0.529 0.000 -0.000) 0.529 4.075 ( 9.821 -0.000 0.000) 9.821 5.682 ( -0.597 0.000 -0.000) 0.597 6.391 ( -11.218 0.000 -0.000) 11.218 6.917 ( -25.058 0.000 -0.000) 25.058 16.318 ( 36.803 -0.000 0.000) 36.803 17.119 ( -8.066 0.000 -0.000) 8.066 18.501 ( -6.227 0.000 -0.000) 6.227 19.009 ( -14.109 0.000 -0.000) 14.109 19.347 ( -12.965 0.000 -0.000) 12.965 20.348 ( 5.503 -0.000 0.000) 5.503 22.709 ( -37.643 0.000 -0.000) 37.643 24.917 ( 5.894 -0.000 0.000) 5.894 28.518 ( 4.272 -0.000 0.000) 4.272 28.747 ( 42.088 -0.000 0.000) 42.088 35.209 ( 3.330 -0.000 0.000) 3.330 37.744 ( -7.795 0.000 -0.000) 7.795 ======================= Grid point 153 (65/126) ======================= q-point: ( 0.12 0.12 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( -0.000 0.000 29.025) 29.025 0.556 ( -0.000 0.000 29.025) 29.025 0.945 ( -0.000 0.000 50.031) 50.031 3.316 ( 0.000 -0.000 -3.755) 3.755 3.316 ( 0.000 -0.000 -3.755) 3.755 4.544 ( 0.000 -0.000 -5.649) 5.649 5.659 ( -0.000 0.000 0.378) 0.378 5.659 ( -0.000 0.000 0.378) 0.378 6.237 ( 0.000 -0.000 -4.506) 4.506 16.862 ( -0.000 0.000 5.134) 5.134 16.862 ( -0.000 0.000 5.134) 5.134 18.178 ( 0.000 -0.000 -6.247) 6.247 18.178 ( 0.000 -0.000 -6.247) 6.247 18.847 ( -0.000 0.000 1.916) 1.916 18.847 ( -0.000 0.000 1.916) 1.916 20.601 ( 0.000 -0.000 -0.595) 0.595 25.685 ( -0.000 0.000 0.278) 0.278 30.522 ( -0.000 0.000 4.058) 4.058 31.859 ( 0.000 -0.000 -4.322) 4.322 35.342 ( -0.000 0.000 0.222) 0.222 35.342 ( -0.000 0.000 0.222) 0.222 ======================= Grid point 154 (66/126) ======================= q-point: ( 0.12 0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.085 ( 23.983 -0.000 5.720) 24.656 2.447 ( 23.926 0.000 7.297) 25.014 3.201 ( 12.427 -0.000 -7.507) 14.519 3.234 ( 0.285 -0.000 -4.141) 4.151 3.624 ( 19.610 0.000 15.866) 25.225 4.149 ( -4.874 0.000 2.681) 5.562 5.684 ( 0.396 -0.000 0.084) 0.405 6.295 ( 10.415 -0.000 -4.576) 11.376 6.820 ( 25.738 -0.000 -4.234) 26.084 15.894 ( -36.068 -0.000 -17.906) 40.268 17.265 ( 6.659 0.000 6.998) 9.660 18.344 ( 8.015 -0.000 -7.359) 10.881 18.973 ( 14.799 -0.000 1.412) 14.867 19.365 ( 12.197 -0.000 0.658) 12.215 20.531 ( 8.603 0.000 8.463) 12.068 21.924 ( 46.428 -0.000 -29.843) 55.191 25.087 ( -12.192 0.000 4.601) 13.031 28.246 ( -41.252 0.000 0.394) 41.254 29.467 ( -22.366 0.000 15.636) 27.289 35.215 ( -3.385 0.000 0.251) 3.394 37.602 ( 15.068 -0.000 -5.541) 16.055 ======================= Grid point 155 (67/126) ======================= q-point: ( 0.12 -0.38 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.218 ( 1.265 -0.000 0.028) 1.266 3.221 ( 8.357 -0.000 -3.701) 9.140 3.253 ( -1.751 0.000 -0.025) 1.751 3.438 ( 4.630 0.000 3.353) 5.717 3.716 ( -11.547 0.000 2.149) 11.746 4.514 ( -3.866 -0.000 -2.047) 4.374 5.700 ( 0.067 -0.000 -0.003) 0.067 6.811 ( 1.729 -0.000 0.398) 1.775 7.798 ( 1.430 -0.000 -0.144) 1.437 14.628 ( 8.064 -0.000 -0.634) 8.089 17.527 ( -2.180 0.000 -0.032) 2.181 18.661 ( 2.211 -0.000 0.042) 2.211 19.532 ( -1.331 0.000 5.416) 5.577 19.854 ( 0.032 -0.000 -0.013) 0.034 20.561 ( -7.002 -0.000 -3.752) 7.943 23.980 ( 26.126 -0.000 -6.244) 26.862 24.329 ( -13.378 0.000 -0.141) 13.379 26.841 ( 1.905 0.000 10.406) 10.579 28.685 ( -6.597 -0.000 -5.049) 8.308 35.078 ( -0.086 0.000 0.001) 0.086 37.892 ( 0.639 -0.000 -0.005) 0.639 ======================= Grid point 165 (68/126) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.572 ( 13.803 13.803 7.225) 20.815 2.677 ( 16.961 16.961 1.836) 24.056 3.287 ( 1.747 1.747 1.754) 3.030 3.620 ( -1.976 -1.976 2.757) 3.926 3.819 ( 5.670 5.670 -3.815) 8.880 4.161 ( 7.634 7.634 -0.307) 10.800 6.590 ( 7.478 7.478 -2.315) 10.825 6.911 ( 16.097 16.097 0.263) 22.767 7.058 ( 16.900 16.900 -1.206) 23.931 15.912 ( -21.494 -21.494 -17.228) 34.939 16.218 ( -23.650 -23.650 -5.690) 33.927 16.979 ( -29.251 -29.251 4.963) 41.664 17.982 ( 15.010 15.010 14.559) 25.741 20.325 ( 12.276 12.276 -18.697) 25.514 22.443 ( 15.792 15.792 -4.004) 22.689 22.476 ( 15.984 15.984 7.271) 23.745 24.706 ( -6.825 -6.825 -0.847) 9.689 27.483 ( -24.630 -24.630 -13.559) 37.378 28.504 ( -11.766 -11.766 19.031) 25.280 33.550 ( -26.132 -26.132 0.332) 36.958 38.947 ( 13.614 13.614 -1.398) 19.304 ======================= Grid point 166 (69/126) ======================= q-point: ( 0.12 -0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.236 ( 0.000 4.083 0.000) 4.083 3.313 ( -0.000 -0.067 -0.000) 0.067 3.562 ( -0.000 5.619 -0.000) 5.619 3.581 ( 0.000 6.855 0.000) 6.855 4.017 ( 0.000 4.904 0.000) 4.904 4.138 ( -0.000 -5.050 -0.000) 5.050 6.978 ( 0.000 6.474 0.000) 6.474 7.247 ( 0.000 32.334 0.000) 32.334 8.034 ( 0.000 7.188 0.000) 7.188 14.294 ( 0.000 -7.894 0.000) 7.894 15.806 ( 0.000 -53.997 0.000) 53.997 16.127 ( 0.000 -60.322 0.000) 60.322 18.766 ( 0.000 30.241 0.000) 30.241 20.466 ( 0.000 -7.375 -0.000) 7.375 22.504 ( 0.000 25.936 -0.000) 25.936 23.699 ( 0.000 -9.149 0.000) 9.149 24.324 ( 0.000 0.207 0.000) 0.207 26.237 ( 0.000 -12.265 0.000) 12.265 28.236 ( 0.000 -13.308 0.000) 13.308 32.692 ( 0.000 -44.658 0.000) 44.658 39.239 ( 0.000 17.710 0.000) 17.710 ======================= Grid point 169 (70/126) ======================= q-point: ( 0.12 -0.12 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.749 ( -2.516 20.750 -0.000) 20.902 2.762 ( 2.284 27.819 -0.000) 27.913 3.266 ( -1.002 -0.811 -0.000) 1.289 3.547 ( 8.457 -1.061 0.000) 8.523 3.717 ( -3.379 4.014 -0.000) 5.247 3.981 ( 7.008 9.983 0.000) 12.198 5.913 ( 19.903 1.500 0.000) 19.960 6.632 ( 1.396 9.704 -0.000) 9.804 7.404 ( 1.147 20.268 -0.000) 20.300 15.567 ( -2.580 -32.620 0.000) 32.721 17.391 ( 9.183 8.637 0.000) 12.606 18.057 ( -43.001 2.122 -0.000) 43.054 18.542 ( -45.765 4.829 -0.000) 46.019 20.118 ( 24.613 14.601 0.000) 28.618 20.786 ( 37.854 0.276 0.000) 37.855 23.369 ( -4.545 29.583 -0.000) 29.930 24.734 ( -2.258 -9.835 0.000) 10.091 27.796 ( -9.901 -36.296 0.000) 37.622 28.412 ( -3.905 -1.769 -0.000) 4.287 34.722 ( -34.921 -4.640 -0.000) 35.228 38.183 ( 25.701 3.329 0.000) 25.915 ======================= Grid point 170 (71/126) ======================= q-point: ( 0.12 0.12 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.039 ( 8.602 8.602 5.390) 13.305 3.205 ( 6.793 6.793 2.386) 9.899 3.431 ( 5.743 5.743 1.737) 8.306 3.553 ( 0.515 0.515 1.773) 1.917 4.032 ( 4.375 4.375 -3.377) 7.049 4.310 ( -0.614 -0.614 -4.012) 4.105 6.908 ( 7.745 7.745 -0.148) 10.955 7.583 ( 15.619 15.619 0.641) 22.098 7.752 ( 15.412 15.412 -0.657) 21.806 15.092 ( -17.522 -17.522 -19.283) 31.399 15.147 ( -27.130 -27.130 1.358) 38.391 15.617 ( -34.169 -34.169 3.410) 48.442 18.689 ( 17.640 17.640 16.356) 29.831 20.577 ( 0.258 0.258 -19.048) 19.051 22.961 ( 7.787 7.787 11.989) 16.279 22.992 ( 10.408 10.408 -3.823) 15.207 24.470 ( -4.314 -4.314 -2.146) 6.467 26.544 ( -19.165 -19.165 -8.518) 28.410 28.082 ( -8.916 -8.916 9.373) 15.711 32.428 ( -26.306 -26.306 0.435) 37.205 39.390 ( 7.855 7.855 -0.462) 11.119 ======================= Grid point 171 (72/126) ======================= q-point: ( 0.12 -0.62 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.284 ( -3.159 6.614 -5.746) 9.313 3.350 ( -0.968 0.954 -2.644) 2.972 3.563 ( -4.291 1.540 -1.439) 4.780 3.663 ( -4.009 4.752 -2.792) 6.816 4.023 ( -3.524 3.820 4.199) 6.682 4.160 ( 2.928 -0.813 5.848) 6.590 7.069 ( -6.178 8.467 -0.632) 10.500 7.793 ( -5.948 24.450 -0.469) 25.167 8.066 ( -12.302 8.490 0.496) 14.955 14.306 ( 15.453 -7.889 13.527) 22.000 14.890 ( 11.108 -38.414 -3.714) 40.160 15.124 ( 14.545 -46.522 0.219) 48.743 19.307 ( -6.674 25.158 -14.299) 29.697 20.210 ( -3.994 -8.652 16.650) 19.184 22.969 ( 0.447 17.743 0.583) 17.758 23.422 ( -8.517 -5.764 -7.600) 12.788 24.330 ( 0.887 -1.102 6.214) 6.373 26.114 ( 11.507 -13.104 1.176) 17.479 28.041 ( 7.292 -12.256 -3.951) 14.798 32.015 ( 14.002 -31.748 -0.419) 34.701 39.490 ( -3.012 9.190 0.326) 9.677 ======================= Grid point 173 (73/126) ======================= q-point: ( 0.12 -0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.058 ( -0.116 11.456 -0.000) 11.456 3.259 ( 0.378 10.595 -0.000) 10.601 3.285 ( 4.297 5.387 0.000) 6.891 3.584 ( -2.592 -1.914 -0.000) 3.222 3.732 ( 10.572 -0.651 0.000) 10.592 4.290 ( 1.901 3.454 0.000) 3.942 6.521 ( 31.702 3.002 0.000) 31.844 6.833 ( 2.831 5.345 0.000) 6.049 7.794 ( 4.250 11.352 0.000) 12.122 14.871 ( -6.008 -25.104 0.000) 25.813 17.039 ( -51.805 -2.529 -0.000) 51.867 17.344 ( -53.888 0.069 -0.000) 53.888 17.996 ( 13.748 7.957 0.000) 15.885 20.687 ( 9.149 3.592 0.000) 9.829 21.637 ( 36.590 3.804 0.000) 36.788 23.740 ( -9.033 19.895 -0.000) 21.850 24.431 ( -0.968 -14.819 0.000) 14.850 26.933 ( -13.825 -20.914 -0.000) 25.070 28.288 ( -8.409 2.240 -0.000) 8.702 33.731 ( -46.831 -5.389 -0.000) 47.140 38.781 ( 25.544 0.820 0.000) 25.557 ======================= Grid point 174 (74/126) ======================= q-point: ( 0.12 0.12 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.297 ( 3.946 3.946 4.270) 7.027 3.351 ( 2.338 2.338 0.379) 3.328 3.588 ( 1.971 1.971 -2.251) 3.583 3.715 ( 4.701 4.701 3.246) 7.398 4.172 ( 2.317 2.317 -2.924) 4.391 4.181 ( -4.571 -4.571 -1.841) 6.721 7.220 ( 6.673 6.673 0.522) 9.452 8.151 ( 10.752 10.752 0.997) 15.239 8.268 ( 8.779 8.779 -1.064) 12.461 14.089 ( -21.283 -21.283 10.776) 31.970 14.211 ( -25.292 -25.292 -1.548) 35.802 14.610 ( -10.371 -10.371 -16.318) 21.941 19.339 ( 12.199 12.199 16.707) 24.016 20.451 ( -4.489 -4.489 -16.104) 17.310 23.179 ( 3.210 3.210 7.017) 8.358 23.308 ( 4.868 4.868 -3.249) 7.612 24.335 ( -2.376 -2.376 1.044) 3.518 25.951 ( -9.145 -9.145 -5.326) 13.987 27.771 ( -5.627 -5.627 3.500) 8.693 31.497 ( -16.816 -16.816 0.203) 23.783 39.621 ( 3.479 3.479 -0.116) 4.921 ======================= Grid point 177 (75/126) ======================= q-point: ( 0.12 -0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.256 ( 3.742 5.611 0.000) 6.744 3.350 ( 3.154 1.321 0.000) 3.419 3.532 ( 4.856 2.856 0.000) 5.634 3.570 ( 0.445 1.608 -0.000) 1.669 3.923 ( 7.498 -0.167 0.000) 7.500 4.219 ( -3.349 -7.301 -0.000) 8.032 6.981 ( 6.339 -0.065 0.000) 6.339 7.247 ( 32.348 0.337 0.000) 32.350 8.031 ( 7.273 -0.624 0.000) 7.299 14.301 ( -10.861 -12.191 -0.000) 16.327 15.904 ( -47.132 -4.002 -0.000) 47.301 16.061 ( -62.861 2.279 -0.000) 62.902 18.631 ( 25.295 8.572 0.000) 26.708 20.627 ( -5.584 -11.284 -0.000) 12.590 22.393 ( 26.877 4.115 0.000) 27.190 23.845 ( -11.852 11.985 -0.000) 16.856 24.135 ( 4.510 -16.094 0.000) 16.714 26.398 ( -14.120 -2.567 -0.000) 14.351 28.165 ( -12.273 6.976 -0.000) 14.118 32.692 ( -44.658 0.455 -0.000) 44.661 39.239 ( 17.712 -0.552 0.000) 17.721 ======================= Grid point 178 (76/126) ======================= q-point: ( 0.12 0.12 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.377 ( -0.000 -0.000 3.908) 3.908 3.416 ( -0.000 -0.000 0.898) 0.898 3.620 ( -0.000 -0.000 -7.661) 7.661 3.848 ( -0.000 -0.000 -0.844) 0.844 4.035 ( -0.000 -0.000 6.418) 6.418 4.221 ( -0.000 -0.000 -2.730) 2.730 7.379 ( -0.000 -0.000 0.006) 0.006 8.392 ( -0.000 -0.000 1.157) 1.157 8.453 ( -0.000 -0.000 -1.444) 1.444 13.603 ( -0.000 -0.000 15.805) 15.805 13.620 ( -0.000 -0.000 0.000) 0.000 14.406 ( -0.000 -0.000 -18.611) 18.611 19.608 ( -0.000 -0.000 16.793) 16.793 20.338 ( -0.000 -0.000 -14.629) 14.629 23.246 ( -0.000 -0.000 4.002) 4.002 23.407 ( -0.000 -0.000 -2.950) 2.950 24.281 ( -0.000 -0.000 2.729) 2.729 25.766 ( -0.000 -0.000 -4.161) 4.161 27.648 ( -0.000 -0.000 1.489) 1.489 31.133 ( -0.000 -0.000 -0.000) 0.000 39.692 ( -0.000 -0.000 -0.002) 0.002 ======================= Grid point 183 (77/126) ======================= q-point: (-0.88 -0.13 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.431 ( 3.237 -0.654 0.000) 3.302 3.476 ( 2.105 7.441 -0.000) 7.733 3.624 ( 3.494 -1.813 0.000) 3.936 3.639 ( 5.855 0.288 0.000) 5.862 3.916 ( -4.031 -12.551 0.000) 13.183 4.018 ( 4.731 -2.726 0.000) 5.460 7.087 ( 9.074 -5.877 0.000) 10.811 7.803 ( 24.896 -5.522 0.000) 25.502 8.055 ( 8.390 -12.965 0.000) 15.443 13.945 ( -16.654 6.798 -0.000) 17.988 15.086 ( -48.189 21.057 -0.000) 52.589 15.104 ( -24.388 2.979 -0.000) 24.569 19.334 ( 21.034 10.856 0.000) 23.670 20.109 ( -5.403 -23.448 0.000) 24.063 22.873 ( 15.246 -1.840 0.000) 15.356 23.797 ( -12.322 9.309 -0.000) 15.443 23.971 ( 9.138 -13.114 0.000) 15.984 26.199 ( -13.221 9.382 -0.000) 16.211 28.083 ( -13.534 11.339 -0.000) 17.656 32.024 ( -31.782 14.381 -0.000) 34.884 39.482 ( 9.380 -3.386 0.000) 9.972 ======================= Grid point 187 (78/126) ======================= q-point: ( 0.12 0.62 -0.54) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.000 ( 3.272 -15.191 -1.808) 15.645 3.160 ( 0.645 -6.332 0.685) 6.402 3.266 ( 4.589 0.042 -2.701) 5.325 3.386 ( 5.401 -5.443 1.421) 7.798 3.961 ( -0.337 8.831 4.556) 9.943 4.385 ( -7.991 -5.852 0.614) 9.923 5.951 ( 22.332 -1.245 0.162) 22.367 6.714 ( 1.994 -8.855 -1.090) 9.142 7.670 ( 2.720 -13.379 -1.275) 13.712 14.586 ( -3.704 8.423 -6.598) 11.323 17.695 ( 12.841 -1.329 1.506) 12.997 17.997 ( -44.537 -3.916 -2.335) 44.770 18.680 ( -51.790 -1.742 2.346) 51.873 20.211 ( 16.993 -9.707 3.897) 19.954 21.176 ( 34.485 4.426 0.569) 34.773 23.344 ( 6.007 -35.689 -12.268) 38.214 24.549 ( -5.684 12.306 -0.815) 13.580 26.920 ( -6.841 15.566 6.040) 18.044 28.828 ( -6.404 13.087 0.952) 14.601 34.651 ( -37.644 2.768 0.086) 37.745 38.188 ( 25.980 -2.138 -0.560) 26.074 ======================= Grid point 192 (79/126) ======================= q-point: ( 0.12 0.62 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.810 ( 10.616 -15.579 3.384) 19.153 3.055 ( 6.208 -10.504 4.715) 13.081 3.379 ( 6.283 -6.706 2.151) 9.438 3.418 ( 8.037 0.442 -6.708) 10.478 3.963 ( -7.977 -3.741 5.558) 10.417 4.139 ( -1.629 -1.476 -1.997) 2.970 6.446 ( 28.234 -5.088 0.553) 28.694 6.574 ( 6.957 -11.133 -2.263) 13.321 7.370 ( 5.248 -22.913 -1.591) 23.561 14.853 ( -5.245 26.655 -9.619) 28.819 16.801 ( -51.490 -5.085 -3.485) 51.858 17.569 ( -48.380 7.502 0.262) 48.959 18.194 ( 25.142 -1.478 4.901) 25.658 19.997 ( -2.055 -22.727 -3.509) 23.088 21.906 ( 30.497 -2.330 0.933) 30.600 22.867 ( 17.817 -33.332 -6.579) 38.364 24.631 ( -10.622 12.698 -1.389) 16.613 27.149 ( -14.794 25.934 2.062) 29.928 28.946 ( -12.557 16.862 4.591) 21.519 33.910 ( -40.943 10.424 0.238) 42.250 38.671 ( 25.486 -6.492 -1.105) 26.323 ======================= Grid point 196 (80/126) ======================= q-point: ( 0.12 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.777 ( 14.608 -14.608 2.400) 20.797 2.998 ( 11.817 -11.817 13.143) 21.261 3.369 ( 6.088 -6.088 1.641) 8.765 3.549 ( 5.813 -5.813 -9.937) 12.897 3.770 ( -3.057 3.057 3.995) 5.886 4.123 ( 0.189 -0.189 -1.670) 1.691 6.496 ( 9.816 -9.816 -1.654) 13.980 6.923 ( 16.443 -16.443 0.271) 23.255 6.980 ( 18.484 -18.484 -2.083) 26.223 15.308 ( -25.381 25.381 -10.258) 37.332 15.955 ( -17.871 17.871 -5.437) 25.852 17.093 ( -30.127 30.127 1.354) 42.628 18.595 ( 18.218 -18.218 11.883) 28.373 19.565 ( 9.056 -9.056 -14.317) 19.209 22.238 ( 15.413 -15.413 -4.729) 22.305 22.688 ( 27.416 -27.416 2.515) 38.854 24.652 ( -13.232 13.232 -1.247) 18.754 27.283 ( -24.208 24.208 0.815) 34.245 28.993 ( -16.678 16.678 5.723) 24.270 33.565 ( -25.883 25.883 0.332) 36.606 38.881 ( 15.493 -15.493 -1.400) 21.955 ======================= Grid point 199 (81/126) ======================= q-point: ( 0.12 0.38 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.748 ( 10.675 -15.857 16.125) 25.008 1.944 ( 4.619 -25.980 14.079) 29.908 2.836 ( 13.698 -26.149 3.886) 29.774 3.313 ( 7.395 -2.189 -2.209) 8.022 3.419 ( 1.463 -6.310 3.841) 7.531 4.184 ( -4.665 4.297 -2.198) 6.713 5.859 ( 16.631 -0.804 -0.569) 16.660 6.142 ( 2.827 -6.963 -3.663) 8.360 6.297 ( 0.167 -23.619 -3.523) 23.881 16.669 ( -1.420 37.412 -12.734) 39.545 17.259 ( 4.753 -2.723 4.829) 7.302 17.792 ( -26.496 -5.920 -5.317) 27.665 18.514 ( -16.167 2.695 1.654) 16.473 19.008 ( 3.337 -27.662 -11.379) 30.096 20.557 ( 38.364 -35.978 -11.076) 53.749 21.306 ( 14.936 -24.724 -9.943) 30.549 25.283 ( -6.186 11.838 5.932) 14.615 28.979 ( -20.947 44.407 10.273) 50.163 29.845 ( -12.556 23.727 14.532) 30.525 34.967 ( -22.823 6.733 0.164) 23.796 37.536 ( 29.977 -26.764 -11.116) 41.695 ======================= Grid point 205 (82/126) ======================= q-point: ( 0.17 -0.17 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.741 ( -29.648 0.000 -0.000) 29.648 2.787 ( -19.837 0.000 -0.000) 19.837 3.289 ( 1.483 -0.000 0.000) 1.483 3.440 ( 1.569 -0.000 0.000) 1.569 3.744 ( -16.549 0.000 -0.000) 16.549 3.912 ( -1.393 0.000 -0.000) 1.393 5.693 ( -0.445 0.000 -0.000) 0.445 6.618 ( -10.038 0.000 -0.000) 10.038 7.393 ( -19.806 0.000 -0.000) 19.806 15.595 ( 32.269 -0.000 0.000) 32.269 17.287 ( -7.778 0.000 -0.000) 7.778 18.617 ( -4.619 0.000 -0.000) 4.619 19.290 ( -12.357 0.000 -0.000) 12.357 19.603 ( -11.073 0.000 -0.000) 11.073 20.280 ( 0.494 -0.000 0.000) 0.494 23.418 ( -30.036 0.000 -0.000) 30.036 24.758 ( 10.076 -0.000 0.000) 10.076 27.902 ( 37.565 -0.000 0.000) 37.565 28.454 ( 1.421 -0.000 0.000) 1.421 35.142 ( 2.899 -0.000 0.000) 2.899 37.860 ( -3.474 0.000 -0.000) 3.474 ======================= Grid point 207 (83/126) ======================= q-point: ( 0.17 0.33 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 326 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.642 ( 18.065 0.000 17.851) 25.397 1.899 ( 27.944 0.000 11.648) 30.274 2.672 ( 33.225 0.000 11.149) 35.046 3.228 ( 0.316 -0.000 -5.315) 5.324 3.407 ( 5.256 0.000 3.544) 6.339 4.240 ( -4.194 -0.000 -3.469) 5.443 5.676 ( 0.339 0.000 0.282) 0.441 6.113 ( 7.398 -0.000 -3.358) 8.125 6.298 ( 22.476 -0.000 -4.046) 22.838 16.694 ( -39.201 -0.000 -15.772) 42.255 17.132 ( 5.835 0.000 8.264) 10.117 18.184 ( 6.994 -0.000 -8.890) 11.312 18.621 ( 20.050 -0.000 -3.011) 20.274 19.124 ( 10.441 -0.000 1.300) 10.522 20.042 ( 42.295 -0.000 -13.561) 44.416 21.115 ( 25.936 -0.000 -12.913) 28.972 25.350 ( -12.700 0.000 5.950) 14.025 29.214 ( -53.100 0.000 13.260) 54.730 29.985 ( -26.597 0.000 13.993) 30.054 35.281 ( -2.883 0.000 0.288) 2.898 37.132 ( 31.531 -0.000 -13.035) 34.119 ======================= Grid point 208 (84/126) ======================= q-point: ( 0.17 0.58 -0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.964 ( 16.023 -0.000 -4.051) 16.527 3.164 ( 5.168 0.000 1.381) 5.350 3.228 ( 2.919 -0.000 -0.925) 3.062 3.305 ( 5.944 -0.000 -0.714) 5.987 3.966 ( -10.324 0.000 5.379) 11.641 4.485 ( 6.413 0.000 1.717) 6.639 5.697 ( 0.246 -0.000 -0.050) 0.251 6.694 ( 9.171 -0.000 -1.230) 9.253 7.641 ( 13.394 -0.000 -1.417) 13.469 14.626 ( -8.069 -0.000 -7.241) 10.842 17.538 ( 1.012 0.000 2.023) 2.262 18.572 ( 6.292 -0.000 -2.043) 6.615 19.492 ( 5.227 0.000 5.396) 7.513 19.788 ( 6.132 -0.000 -0.020) 6.132 20.710 ( -6.739 0.000 3.584) 7.633 23.279 ( 38.980 -0.000 -15.527) 41.958 24.610 ( -12.634 0.000 0.064) 12.634 26.993 ( -15.880 0.000 6.365) 17.108 28.895 ( -13.404 0.000 0.865) 13.432 35.098 ( -1.823 0.000 0.074) 1.824 37.865 ( 2.297 -0.000 -0.606) 2.375 ======================= Grid point 223 (85/126) ======================= q-point: ( 0.17 -0.67 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 302 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.326 ( 0.000 1.355 0.000) 1.355 3.342 ( -0.000 5.498 -0.000) 5.498 3.617 ( 0.000 -0.714 0.000) 0.714 3.711 ( 0.000 5.409 -0.000) 5.409 4.088 ( 0.000 0.298 0.000) 0.298 4.098 ( -0.000 2.881 -0.000) 2.881 7.137 ( 0.000 8.502 0.000) 8.502 7.858 ( 0.000 25.459 0.000) 25.459 8.197 ( 0.000 8.169 0.000) 8.169 14.140 ( 0.000 -6.632 -0.000) 6.632 14.744 ( 0.000 -47.004 0.000) 47.004 15.001 ( 0.000 -46.090 0.000) 46.090 19.368 ( 0.000 26.411 0.000) 26.411 20.262 ( 0.000 -10.842 -0.000) 10.842 22.957 ( 0.000 17.655 -0.000) 17.655 23.516 ( 0.000 -7.986 0.000) 7.986 24.324 ( 0.000 -0.173 0.000) 0.173 25.988 ( 0.000 -11.224 0.000) 11.224 27.963 ( 0.000 -12.367 0.000) 12.367 31.867 ( 0.000 -33.653 0.000) 33.653 39.519 ( 0.000 9.563 0.000) 9.563 ======================= Grid point 226 (86/126) ======================= q-point: ( 0.17 -0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.085 ( -1.909 11.336 -0.000) 11.496 3.238 ( 0.046 6.349 -0.000) 6.349 3.256 ( 0.073 8.297 -0.000) 8.297 3.525 ( 8.722 1.627 0.000) 8.872 3.635 ( -1.855 -6.235 0.000) 6.505 4.262 ( 0.430 11.440 -0.000) 11.448 5.944 ( 21.848 1.346 0.000) 21.889 6.794 ( 1.079 5.280 -0.000) 5.389 7.730 ( 1.938 10.494 -0.000) 10.671 14.966 ( -3.124 -24.432 0.000) 24.631 17.553 ( 10.634 6.698 0.000) 12.568 18.083 ( -45.882 0.197 -0.000) 45.882 18.641 ( -52.091 4.283 -0.000) 52.267 20.345 ( 24.177 6.929 0.000) 25.151 20.845 ( 37.402 5.304 0.000) 37.776 23.895 ( -5.416 21.101 -0.000) 21.785 24.449 ( -0.697 -18.526 0.000) 18.539 27.166 ( -8.039 -22.787 -0.000) 24.163 28.426 ( -4.677 3.436 -0.000) 5.804 34.646 ( -37.755 -2.563 -0.000) 37.842 38.219 ( 25.786 0.471 0.000) 25.790 ======================= Grid point 228 (87/126) ======================= q-point: ( 0.17 -0.67 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 318 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.358 ( -1.081 1.081 -0.527) 1.617 3.409 ( -3.486 3.486 -7.571) 9.034 3.559 ( 0.665 -0.665 1.465) 1.740 3.761 ( -3.740 3.740 -1.784) 5.582 4.092 ( -2.569 2.569 5.628) 6.699 4.146 ( 0.563 -0.563 1.536) 1.730 7.232 ( -6.406 6.406 -0.783) 9.094 8.175 ( -10.930 10.930 -1.540) 15.534 8.243 ( -8.510 8.510 1.507) 12.129 14.091 ( 13.353 -13.353 14.876) 24.040 14.331 ( 23.190 -23.190 7.790) 33.708 14.354 ( 16.233 -16.233 -16.634) 28.350 19.713 ( -12.359 12.359 -21.436) 27.658 20.072 ( 3.316 -3.316 22.915) 23.390 23.226 ( -5.167 5.167 5.207) 8.972 23.339 ( -0.051 0.051 -9.479) 9.479 24.319 ( 0.170 -0.170 3.565) 3.573 25.883 ( 8.345 -8.345 0.601) 11.817 27.829 ( 7.514 -7.514 -2.097) 10.832 31.502 ( 16.999 -16.999 -0.288) 24.042 39.618 ( -3.608 3.608 0.163) 5.105 ======================= Grid point 230 (88/126) ======================= q-point: ( 0.17 -0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.202 ( 0.948 2.774 0.000) 2.931 3.266 ( 4.364 -2.063 0.000) 4.827 3.421 ( 6.018 -1.068 0.000) 6.112 3.560 ( 1.145 -0.653 0.000) 1.318 3.799 ( 3.993 7.860 0.000) 8.816 4.297 ( -4.518 -2.656 -0.000) 5.241 6.559 ( 32.448 0.397 0.000) 32.450 6.879 ( 3.482 -1.290 0.000) 3.713 7.902 ( 5.028 -1.193 0.000) 5.168 14.480 ( -6.710 -11.535 -0.000) 13.344 16.974 ( -53.918 -3.750 -0.000) 54.048 17.371 ( -59.198 2.463 -0.000) 59.250 18.135 ( 18.683 5.190 0.000) 19.390 20.659 ( 4.196 -6.460 0.000) 7.704 21.750 ( 34.550 6.426 0.000) 35.143 24.031 ( 5.107 -23.607 0.000) 24.153 24.084 ( -10.518 13.790 -0.000) 17.343 26.679 ( -12.313 -3.248 -0.000) 12.734 28.400 ( -9.926 8.660 -0.000) 13.173 33.677 ( -48.561 0.279 -0.000) 48.561 38.780 ( 25.921 -0.716 0.000) 25.930 ======================= Grid point 235 (89/126) ======================= q-point: (-0.83 -0.17 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.311 ( 7.861 -6.210 0.000) 10.017 3.336 ( 8.110 2.303 0.000) 8.431 3.519 ( 6.597 -2.316 0.000) 6.992 3.593 ( 1.618 0.033 0.000) 1.618 3.961 ( 0.568 3.437 -0.000) 3.484 4.026 ( -6.691 -10.645 -0.000) 12.573 6.906 ( 7.761 -6.986 0.000) 10.442 7.205 ( 31.591 -4.206 0.000) 31.870 7.884 ( 7.697 -13.264 0.000) 15.335 14.243 ( -11.279 7.170 -0.000) 13.365 15.831 ( -44.653 -2.920 -0.000) 44.749 16.212 ( -58.472 12.171 -0.000) 59.726 18.780 ( 29.160 5.875 0.000) 29.746 20.293 ( -9.374 -20.558 -0.000) 22.594 22.462 ( 24.201 1.476 0.000) 24.246 23.746 ( 12.414 -20.914 0.000) 24.321 24.076 ( -13.848 11.112 -0.000) 17.756 26.495 ( -14.623 11.207 -0.000) 18.424 28.375 ( -13.972 12.946 -0.000) 19.048 32.804 ( -42.291 10.138 -0.000) 43.489 39.206 ( 17.518 -2.813 0.000) 17.742 ======================= Grid point 240 (90/126) ======================= q-point: ( 0.17 0.83 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 201 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.329 ( 9.054 -9.054 0.000) 12.804 3.570 ( 3.330 -3.330 0.000) 4.709 3.611 ( 0.249 -0.249 0.000) 0.352 3.615 ( 8.357 -8.357 0.000) 11.819 3.667 ( -0.471 0.471 -0.000) 0.666 3.995 ( -0.784 0.784 -0.000) 1.109 6.915 ( 9.820 -9.820 0.000) 13.888 7.622 ( 16.259 -16.259 0.000) 22.994 7.699 ( 15.673 -15.673 0.000) 22.165 14.244 ( -19.322 19.322 -0.000) 27.326 15.259 ( -13.929 13.929 -0.000) 19.699 15.692 ( -36.376 36.376 -0.000) 51.444 19.514 ( 19.009 -19.009 0.000) 26.882 19.592 ( 0.125 -0.125 0.000) 0.177 22.744 ( 10.979 -10.979 0.000) 15.526 23.662 ( 16.706 -16.706 0.000) 23.626 24.034 ( -13.461 13.461 -0.000) 19.037 26.472 ( -15.967 15.967 -0.000) 22.581 28.364 ( -15.072 15.072 -0.000) 21.315 32.453 ( -26.400 26.400 -0.000) 37.335 39.363 ( 8.557 -8.557 0.000) 12.102 ======================= Grid point 244 (91/126) ======================= q-point: ( 0.17 0.58 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.645 ( 5.125 -17.842 2.113) 18.683 2.971 ( 1.976 -12.565 3.482) 13.187 3.241 ( 5.823 -5.442 -1.309) 8.077 3.270 ( 6.092 -2.291 -5.621) 8.599 4.098 ( -3.506 3.828 5.163) 7.321 4.195 ( -4.416 -11.750 3.788) 13.111 5.916 ( 20.107 -1.968 0.175) 20.204 6.485 ( 2.586 -12.319 -2.707) 12.876 7.289 ( 2.592 -22.551 -2.275) 22.813 14.934 ( -2.586 24.695 -10.806) 27.080 17.628 ( 5.514 -4.896 5.229) 9.040 17.901 ( -33.974 -5.054 -5.609) 34.803 18.625 ( -45.063 -3.193 2.790) 45.262 19.916 ( 10.876 -18.467 1.021) 21.456 21.231 ( 31.859 0.189 5.992) 32.418 22.529 ( 13.150 -42.208 -17.262) 47.460 24.807 ( -5.967 12.898 0.307) 14.215 27.395 ( -8.409 29.724 2.503) 30.992 29.156 ( -7.192 18.173 4.728) 20.108 34.730 ( -34.792 4.718 0.137) 35.111 38.104 ( 26.364 -6.730 -1.393) 27.245 ======================= Grid point 249 (92/126) ======================= q-point: ( 0.17 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.493 ( 12.018 -13.977 5.652) 19.280 2.768 ( 9.237 -16.707 10.432) 21.754 3.227 ( 7.611 -8.060 -1.522) 11.190 3.401 ( 7.752 -2.349 -8.558) 11.783 3.854 ( -3.816 -5.733 4.862) 8.430 4.113 ( 0.094 -1.618 2.182) 2.718 6.313 ( 11.783 -8.225 -1.348) 14.433 6.374 ( 21.550 -6.525 -2.161) 22.620 6.837 ( 4.495 -27.307 -1.908) 27.741 15.560 ( -3.541 40.191 -9.694) 41.495 16.696 ( -46.575 -4.619 -5.292) 47.101 17.777 ( -32.435 12.579 0.475) 34.793 18.129 ( 20.978 -5.082 8.218) 23.096 19.477 ( 1.273 -25.902 -8.914) 27.423 21.783 ( 28.569 -10.039 0.860) 30.294 22.127 ( 25.472 -37.352 -7.340) 45.803 24.910 ( -10.915 13.646 1.084) 17.508 27.772 ( -21.780 33.300 1.300) 39.811 29.324 ( -14.547 19.041 6.401) 24.803 34.170 ( -31.794 14.503 0.209) 34.946 38.454 ( 25.473 -15.201 -2.306) 29.754 ======================= Grid point 256 (93/126) ======================= q-point: ( 0.17 0.33 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 318 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.444 ( 15.523 -15.523 19.147) 29.130 1.512 ( 11.851 -11.851 23.388) 28.774 2.286 ( 22.309 -22.309 19.001) 36.830 3.289 ( 3.241 -3.241 -6.693) 8.112 3.300 ( 2.595 -2.595 0.602) 3.719 4.278 ( -4.332 4.332 -7.160) 9.424 5.836 ( 7.835 -7.835 0.384) 11.087 5.853 ( 8.547 -8.547 -2.580) 12.360 6.094 ( 0.747 -0.747 -3.291) 3.457 17.046 ( -0.129 0.129 6.874) 6.876 17.488 ( -6.585 6.585 -12.063) 15.239 17.711 ( -10.698 10.698 -6.365) 16.413 18.377 ( 23.482 -23.482 -17.041) 37.326 18.695 ( -9.268 9.268 2.289) 13.306 19.699 ( 38.967 -38.967 -11.463) 56.287 20.930 ( 14.470 -14.470 -2.553) 20.622 25.499 ( -8.086 8.086 4.817) 12.409 29.928 ( -41.830 41.830 17.536) 61.701 30.316 ( -21.467 21.467 14.152) 33.496 35.135 ( -10.131 10.131 0.221) 14.329 36.828 ( 39.588 -39.588 -17.981) 58.803 ======================= Grid point 258 (94/126) ======================= q-point: ( 0.21 -0.21 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.110 ( -11.200 0.000 -0.000) 11.200 3.254 ( -13.292 0.000 -0.000) 13.292 3.256 ( 1.714 -0.000 0.000) 1.714 3.414 ( -4.929 0.000 -0.000) 4.929 3.653 ( 8.931 -0.000 0.000) 8.931 4.264 ( -16.106 0.000 -0.000) 16.106 5.699 ( -0.179 0.000 -0.000) 0.179 6.783 ( -5.274 0.000 -0.000) 5.274 7.710 ( -10.122 0.000 -0.000) 10.122 14.999 ( 24.234 -0.000 0.000) 24.234 17.431 ( -5.924 0.000 -0.000) 5.924 18.681 ( -1.236 0.000 -0.000) 1.236 19.503 ( -7.743 0.000 -0.000) 7.743 19.787 ( -6.271 0.000 -0.000) 6.271 20.337 ( -5.934 0.000 -0.000) 5.934 23.953 ( -21.520 0.000 -0.000) 21.520 24.457 ( 19.903 -0.000 0.000) 19.903 27.252 ( 23.393 -0.000 0.000) 23.393 28.476 ( -3.854 0.000 -0.000) 3.854 35.094 ( 1.634 -0.000 0.000) 1.634 37.898 ( -0.483 0.000 -0.000) 0.483 ======================= Grid point 260 (95/126) ======================= q-point: ( 0.21 0.29 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.302 ( 16.409 0.000 24.520) 29.504 1.339 ( 23.631 0.000 18.484) 30.001 2.044 ( 22.151 0.000 30.965) 38.072 3.222 ( 0.215 -0.000 -6.077) 6.080 3.296 ( 5.642 -0.000 -3.263) 6.518 4.331 ( -4.271 -0.000 -9.229) 10.170 5.670 ( 0.198 0.000 0.457) 0.498 5.836 ( 14.983 -0.000 -1.194) 15.030 6.099 ( -0.243 -0.000 -3.944) 3.952 17.033 ( 3.401 0.000 8.919) 9.546 17.347 ( -9.563 -0.000 -11.087) 14.642 18.051 ( 27.156 -0.000 -12.212) 29.775 18.066 ( 4.072 -0.000 -9.776) 10.590 18.949 ( 5.961 0.000 1.860) 6.245 19.143 ( 29.500 -0.000 -5.524) 30.013 20.749 ( 13.068 -0.000 -2.001) 13.220 25.588 ( -9.247 0.000 3.237) 9.797 30.350 ( -33.694 0.000 9.606) 35.036 30.680 ( -59.625 0.000 18.551) 62.445 35.329 ( -1.645 0.000 0.308) 1.674 36.232 ( 54.760 -0.000 -17.901) 57.611 ======================= Grid point 261 (96/126) ======================= q-point: ( 0.21 0.54 -0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.593 ( 18.424 -0.000 1.125) 18.458 2.956 ( 14.445 0.000 4.331) 15.080 3.183 ( 1.654 -0.000 -3.248) 3.645 3.189 ( 5.806 -0.000 -5.488) 7.989 4.125 ( -4.508 0.000 4.182) 6.149 4.262 ( 14.195 0.000 6.895) 15.781 5.691 ( 0.295 -0.000 -0.036) 0.297 6.459 ( 12.544 -0.000 -2.951) 12.886 7.262 ( 22.386 -0.000 -2.556) 22.531 14.961 ( -23.882 -0.000 -11.538) 26.523 17.489 ( 3.585 0.000 4.270) 5.576 18.408 ( 9.138 -0.000 -4.348) 10.119 19.316 ( 11.514 0.000 4.537) 12.376 19.611 ( 10.405 -0.000 0.098) 10.405 20.815 ( -2.451 0.000 10.110) 10.402 22.382 ( 46.870 -0.000 -22.109) 51.823 24.871 ( -12.848 0.000 0.756) 12.870 27.484 ( -31.168 0.000 2.732) 31.288 29.232 ( -18.730 0.000 4.717) 19.315 35.150 ( -3.042 0.000 0.135) 3.045 37.773 ( 7.360 -0.000 -1.531) 7.517 ======================= Grid point 280 (97/126) ======================= q-point: ( 0.21 -0.71 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.371 ( -0.000 2.878 0.000) 2.878 3.441 ( 0.000 3.604 0.000) 3.604 3.554 ( -0.000 -4.348 -0.000) 4.348 3.802 ( 0.000 3.252 -0.000) 3.252 4.122 ( 0.000 2.049 -0.000) 2.049 4.138 ( -0.000 0.998 0.000) 0.998 7.304 ( 0.000 6.637 0.000) 6.637 8.274 ( 0.000 13.933 0.000) 13.933 8.352 ( -0.000 6.088 -0.000) 6.088 13.931 ( 0.000 -28.829 -0.000) 28.829 14.029 ( 0.000 -3.799 -0.000) 3.799 14.254 ( 0.000 -25.027 0.000) 25.027 19.817 ( 0.000 15.680 0.000) 15.680 20.064 ( -0.000 -7.286 -0.000) 7.286 23.237 ( 0.000 9.132 -0.000) 9.132 23.382 ( 0.000 -4.600 0.000) 4.600 24.318 ( 0.000 -0.352 0.000) 0.352 25.792 ( 0.000 -6.986 0.000) 6.986 27.748 ( 0.000 -7.640 0.000) 7.640 31.323 ( 0.000 -18.073 0.000) 18.073 39.654 ( 0.000 3.825 0.000) 3.825 ======================= Grid point 283 (98/126) ======================= q-point: ( 0.21 -0.21 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.195 ( 2.025 -5.196 0.000) 5.577 3.218 ( -2.089 1.570 -0.000) 2.613 3.293 ( 5.649 -4.472 0.000) 7.205 3.514 ( 3.049 -5.217 0.000) 6.043 3.751 ( 0.974 14.467 -0.000) 14.500 4.410 ( -5.896 2.830 -0.000) 6.540 5.962 ( 22.996 0.286 0.000) 22.998 6.830 ( 1.399 -2.134 0.000) 2.551 7.823 ( 2.523 -1.781 0.000) 3.089 14.585 ( -3.376 -11.373 0.000) 11.864 17.663 ( 12.014 3.781 0.000) 12.595 18.059 ( -47.207 -2.612 -0.000) 47.279 18.705 ( -53.891 1.597 -0.000) 53.914 20.398 ( 21.637 -2.000 0.000) 21.729 20.995 ( 35.786 8.538 0.000) 36.791 23.941 ( 3.149 -30.105 0.000) 30.270 24.262 ( -6.146 14.751 -0.000) 15.980 26.888 ( -7.271 -3.803 -0.000) 8.206 28.564 ( -5.505 9.808 -0.000) 11.247 34.620 ( -38.676 0.146 -0.000) 38.676 38.214 ( 25.881 -0.839 0.000) 25.895 ======================= Grid point 288 (99/126) ======================= q-point: (-0.79 -0.21 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.133 ( 8.545 -11.205 0.000) 14.091 3.203 ( 4.143 -2.113 0.000) 4.650 3.367 ( 7.434 -1.956 0.000) 7.688 3.525 ( 4.924 -3.491 0.000) 6.036 3.977 ( -1.521 7.836 -0.000) 7.982 4.193 ( -9.102 -6.907 -0.000) 11.426 6.534 ( 31.603 -2.721 0.000) 31.720 6.775 ( 4.787 -8.500 0.000) 9.755 7.745 ( 5.533 -13.644 0.000) 14.723 14.423 ( -6.456 6.585 -0.000) 9.222 16.883 ( -54.150 -5.031 -0.000) 54.383 17.444 ( -56.524 4.590 -0.000) 56.710 18.212 ( 22.097 2.369 0.000) 22.223 20.416 ( -0.761 -16.794 0.000) 16.811 21.873 ( 32.000 4.576 0.000) 32.325 23.469 ( 13.613 -29.825 0.000) 32.785 24.347 ( -11.590 12.232 -0.000) 16.851 26.783 ( -12.434 12.574 -0.000) 17.684 28.643 ( -11.291 14.381 -0.000) 18.284 33.742 ( -46.517 5.806 -0.000) 46.878 38.750 ( 25.875 -2.414 0.000) 25.987 ======================= Grid point 293 (100/126) ======================= q-point: (-0.79 -0.21 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.094 ( 12.483 -13.418 0.000) 18.327 3.341 ( 12.835 -2.766 0.000) 13.129 3.475 ( 5.837 -2.286 0.000) 6.269 3.538 ( 5.245 -6.236 0.000) 8.148 3.833 ( -9.335 -5.653 -0.000) 10.913 4.039 ( -2.963 3.652 -0.000) 4.703 6.711 ( 9.190 -11.025 0.000) 14.353 7.086 ( 29.837 -6.847 0.000) 30.613 7.496 ( 7.927 -23.349 0.000) 24.657 14.597 ( -12.137 25.997 -0.000) 28.691 15.791 ( -38.250 -0.324 -0.000) 38.251 16.565 ( -46.524 21.597 -0.000) 51.292 18.864 ( 32.606 1.083 0.000) 32.624 19.807 ( -10.359 -24.384 -0.000) 26.493 22.417 ( 20.316 -6.329 0.000) 21.279 23.271 ( 20.861 -24.774 0.000) 32.387 24.335 ( -14.732 13.904 -0.000) 20.258 26.829 ( -17.659 20.086 -0.000) 26.744 28.687 ( -15.457 16.540 -0.000) 22.638 33.105 ( -35.752 18.582 -0.000) 40.292 39.105 ( 16.719 -7.494 0.000) 18.322 ======================= Grid point 302 (101/126) ======================= q-point: ( 0.21 0.54 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.303 ( 5.865 -14.007 9.117) 17.712 2.628 ( 4.394 -19.877 7.063) 21.548 3.078 ( 5.533 -10.211 -6.027) 13.085 3.241 ( 7.095 -1.542 -6.831) 9.969 3.903 ( -0.931 -14.167 10.598) 17.717 4.141 ( -2.546 -0.514 1.061) 2.806 5.877 ( 17.425 -1.684 -0.143) 17.507 6.239 ( 2.794 -10.473 -3.738) 11.465 6.769 ( 2.091 -26.355 -2.757) 26.581 15.594 ( -0.686 38.063 -11.281) 39.705 17.503 ( -4.863 -6.820 7.117) 10.992 17.793 ( -19.458 -5.206 -7.175) 21.382 18.566 ( -33.683 -2.082 2.818) 33.865 19.448 ( 2.642 -26.424 -2.620) 26.685 21.124 ( 31.319 -14.829 8.518) 35.684 21.644 ( 19.985 -38.319 -19.607) 47.457 25.087 ( -5.880 13.728 1.950) 15.061 28.147 ( -13.183 42.251 2.447) 44.327 29.572 ( -8.715 21.573 6.388) 24.128 34.841 ( -30.176 5.775 0.137) 30.724 37.870 ( 27.842 -16.729 -3.159) 32.634 ======================= Grid point 307 (102/126) ======================= q-point: ( 0.21 0.54 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.253 ( 9.169 -9.169 10.205) 16.501 2.411 ( 15.815 -15.815 12.961) 25.850 3.021 ( 11.848 -11.848 -5.576) 17.659 3.324 ( 4.850 -4.850 -8.058) 10.581 3.738 ( 5.426 -5.426 10.559) 13.052 4.085 ( 0.359 -0.359 -0.947) 1.075 6.156 ( 5.932 -5.932 -3.460) 9.075 6.270 ( 14.559 -14.559 -3.230) 20.842 6.292 ( 13.441 -13.441 0.136) 19.008 16.387 ( -25.059 25.059 -5.884) 35.923 16.704 ( -17.855 17.855 -7.510) 26.344 17.897 ( 11.488 -11.488 5.782) 17.244 18.155 ( -17.400 17.400 3.461) 24.849 18.999 ( 17.764 -17.764 -11.212) 27.511 21.264 ( 40.212 -40.212 -4.022) 57.011 21.548 ( 17.131 -17.131 -3.702) 24.508 25.175 ( -11.264 11.264 2.413) 16.112 28.494 ( -34.643 34.643 3.383) 49.109 29.716 ( -17.959 17.959 6.692) 26.264 34.519 ( -19.311 19.311 0.143) 27.311 38.016 ( 26.980 -26.980 -4.285) 38.396 ======================= Grid point 312 (103/126) ======================= q-point: ( 0.25 -0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.184 ( 9.777 -0.000 0.000) 9.777 3.219 ( 1.829 -0.000 0.000) 1.829 3.253 ( -2.516 0.000 -0.000) 2.516 3.469 ( 8.591 -0.000 0.000) 8.591 3.743 ( -16.319 0.000 -0.000) 16.319 4.489 ( -5.463 0.000 -0.000) 5.463 5.700 ( 0.095 -0.000 0.000) 0.095 6.816 ( 2.425 -0.000 0.000) 2.425 7.797 ( 2.026 -0.000 0.000) 2.026 14.620 ( 11.350 -0.000 0.000) 11.350 17.526 ( -3.081 0.000 -0.000) 3.081 18.662 ( 3.125 -0.000 0.000) 3.125 19.599 ( -1.316 0.000 -0.000) 1.316 19.853 ( 0.045 -0.000 0.000) 0.045 20.514 ( -10.457 0.000 -0.000) 10.457 23.908 ( 32.668 -0.000 0.000) 32.668 24.328 ( -15.040 0.000 -0.000) 15.040 26.965 ( 4.030 -0.000 0.000) 4.030 28.622 ( -10.222 0.000 -0.000) 10.222 35.078 ( -0.121 0.000 -0.000) 0.121 37.892 ( 0.903 -0.000 0.000) 0.903 ======================= Grid point 314 (104/126) ======================= q-point: ( 0.25 0.25 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 126 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( -0.000 0.000 24.289) 24.289 1.056 ( -0.000 0.000 24.289) 24.289 1.834 ( -0.000 0.000 45.199) 45.199 3.220 ( 0.000 -0.000 -6.343) 6.343 3.220 ( 0.000 -0.000 -6.343) 6.343 4.385 ( 0.000 -0.000 -11.489) 11.489 5.668 ( -0.000 0.000 0.527) 0.527 5.668 ( -0.000 0.000 0.527) 0.527 6.127 ( 0.000 -0.000 -6.811) 6.811 16.997 ( -0.000 0.000 9.110) 9.110 16.997 ( -0.000 0.000 9.110) 9.110 18.022 ( 0.000 -0.000 -10.057) 10.057 18.022 ( 0.000 -0.000 -10.057) 10.057 18.886 ( -0.000 0.000 2.082) 2.082 18.886 ( -0.000 0.000 2.082) 2.082 20.587 ( 0.000 -0.000 -0.841) 0.841 25.692 ( -0.000 0.000 0.392) 0.392 30.627 ( -0.000 0.000 6.894) 6.894 31.748 ( 0.000 -0.000 -7.265) 7.265 35.347 ( -0.000 0.000 0.314) 0.314 35.347 ( -0.000 0.000 0.314) 0.314 ======================= Grid point 315 (105/126) ======================= q-point: ( 0.25 0.50 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.245 ( 14.007 0.000 10.213) 17.335 2.581 ( 21.144 0.000 6.422) 22.098 3.024 ( 11.418 -0.000 -10.231) 15.331 3.152 ( 1.373 -0.000 -4.262) 4.477 3.909 ( 16.829 0.000 13.519) 21.587 4.177 ( 0.657 -0.000 -0.248) 0.702 5.685 ( 0.253 -0.000 0.059) 0.260 6.211 ( 10.376 -0.000 -3.891) 11.082 6.747 ( 25.985 -0.000 -3.136) 26.174 15.601 ( -36.955 -0.000 -12.181) 38.911 17.398 ( 4.929 0.000 6.513) 8.168 18.206 ( 9.905 -0.000 -6.688) 11.951 19.020 ( 16.895 -0.000 2.957) 17.151 19.375 ( 11.762 -0.000 0.384) 11.768 20.719 ( 18.215 0.000 12.184) 21.915 21.405 ( 40.442 -0.000 -25.351) 47.730 25.149 ( -13.705 0.000 2.112) 13.866 28.288 ( -46.129 0.000 2.997) 46.226 29.666 ( -22.737 0.000 6.266) 23.585 35.219 ( -3.424 0.000 0.178) 3.429 37.514 ( 18.728 -0.000 -3.547) 19.061 ======================= Grid point 338 (106/126) ======================= q-point: (-0.75 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.427 ( 0.000 0.000 0.000) 0.000 3.480 ( -0.000 -0.000 -6.916) 6.916 3.480 ( -0.000 -0.000 6.916) 6.916 3.838 ( -0.000 -0.000 0.000) 0.000 4.147 ( 0.000 0.000 -5.206) 5.206 4.147 ( 0.000 0.000 5.206) 5.206 7.379 ( 0.000 0.000 0.000) 0.000 8.421 ( 0.000 0.000 -1.821) 1.821 8.421 ( 0.000 0.000 1.821) 1.821 13.620 ( -0.000 -0.000 0.000) 0.000 13.988 ( 0.000 0.000 -23.910) 23.910 13.988 ( -0.000 -0.000 23.910) 23.910 19.985 ( -0.000 -0.000 -21.697) 21.697 19.985 ( -0.000 -0.000 21.697) 21.697 23.333 ( -0.000 -0.000 -4.801) 4.801 23.333 ( 0.000 0.000 4.801) 4.801 24.314 ( 0.000 0.000 0.000) 0.000 25.717 ( 0.000 0.000 0.000) 0.000 27.666 ( -0.000 -0.000 0.000) 0.000 31.133 ( -0.000 -0.000 0.000) 0.000 39.692 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 343 (107/126) ======================= q-point: (-0.75 -0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.983 ( 5.310 -13.812 0.000) 14.798 3.172 ( -1.103 -5.212 0.000) 5.328 3.233 ( 4.874 -1.770 0.000) 5.185 3.400 ( 6.577 -6.443 0.000) 9.207 4.008 ( -1.212 9.763 -0.000) 9.838 4.387 ( -8.817 -4.740 -0.000) 10.010 5.953 ( 22.443 -1.166 0.000) 22.473 6.704 ( 2.115 -9.622 0.000) 9.851 7.657 ( 2.848 -13.902 0.000) 14.191 14.522 ( -3.108 5.727 -0.000) 6.516 17.710 ( 13.479 0.809 0.000) 13.504 17.971 ( -46.734 -5.790 -0.000) 47.091 18.705 ( -51.430 -1.482 -0.000) 51.452 20.260 ( 16.923 -11.241 0.000) 20.316 21.173 ( 32.913 7.838 0.000) 33.834 23.220 ( 9.169 -38.531 0.000) 39.607 24.539 ( -6.524 12.595 -0.000) 14.185 26.991 ( -7.180 13.269 -0.000) 15.087 28.829 ( -6.292 15.453 -0.000) 16.685 34.652 ( -37.625 2.802 -0.000) 37.729 38.183 ( 26.015 -2.430 0.000) 26.128 ======================= Grid point 348 (108/126) ======================= q-point: (-0.75 -0.25 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 366 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.846 ( 10.646 -15.061 0.000) 18.443 3.116 ( 8.274 -6.813 0.000) 10.718 3.336 ( 7.149 -1.456 0.000) 7.296 3.401 ( 7.720 -8.180 0.000) 11.248 4.035 ( -9.863 -7.604 -0.000) 12.453 4.102 ( -2.826 3.996 -0.000) 4.894 6.454 ( 29.548 -4.715 0.000) 29.922 6.550 ( 6.090 -12.297 0.000) 13.722 7.354 ( 5.610 -23.174 0.000) 23.843 14.761 ( -4.848 25.676 -0.000) 26.130 16.768 ( -52.317 -5.910 -0.000) 52.650 17.570 ( -46.985 7.834 -0.000) 47.634 18.237 ( 24.486 -0.019 0.000) 24.486 19.972 ( -4.398 -25.411 0.000) 25.788 21.908 ( 28.130 -1.736 0.000) 28.183 22.804 ( 23.392 -33.947 0.000) 41.226 24.617 ( -11.827 13.984 -0.000) 18.315 27.176 ( -14.982 24.735 -0.000) 28.918 28.985 ( -12.666 18.104 -0.000) 22.094 33.913 ( -40.877 10.434 -0.000) 42.187 38.661 ( 25.641 -6.884 0.000) 26.549 ======================= Grid point 353 (109/126) ======================= q-point: ( 0.25 0.75 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.801 ( 13.793 -13.793 0.000) 19.506 3.169 ( 13.033 -13.033 0.000) 18.432 3.384 ( 7.360 -7.360 0.000) 10.409 3.409 ( 4.263 -4.263 0.000) 6.029 3.813 ( -2.507 2.507 -0.000) 3.545 4.103 ( -2.323 2.323 -0.000) 3.286 6.481 ( 10.359 -10.359 0.000) 14.649 6.926 ( 16.519 -16.519 0.000) 23.361 6.959 ( 18.868 -18.868 0.000) 26.683 15.211 ( -26.241 26.241 -0.000) 37.111 15.902 ( -16.689 16.689 -0.000) 23.602 17.106 ( -30.122 30.122 -0.000) 42.599 18.709 ( 18.786 -18.786 0.000) 26.568 19.427 ( 8.313 -8.313 0.000) 11.756 22.191 ( 15.290 -15.290 0.000) 21.624 22.710 ( 29.307 -29.307 0.000) 41.446 24.640 ( -14.754 14.754 -0.000) 20.865 27.297 ( -24.038 24.038 -0.000) 33.995 29.043 ( -17.193 17.193 -0.000) 24.315 33.569 ( -25.831 25.831 -0.000) 36.531 38.868 ( 15.859 -15.859 0.000) 22.429 ======================= Grid point 362 (110/126) ======================= q-point: ( 0.25 0.50 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 576 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.077 ( 6.862 -9.275 17.695) 21.124 2.188 ( 6.294 -20.033 11.151) 23.776 2.780 ( 9.210 -17.639 -8.261) 21.546 3.205 ( 6.073 -1.816 -6.493) 9.074 3.639 ( 3.532 -11.197 15.632) 19.550 4.105 ( -1.829 -1.934 -6.677) 7.188 5.848 ( 15.405 -1.139 -0.589) 15.458 6.071 ( 2.384 -5.574 -3.383) 6.942 6.240 ( 1.132 -23.205 -2.346) 23.351 16.470 ( 1.286 44.225 -7.874) 44.939 17.364 ( -11.662 -5.909 6.409) 14.560 17.685 ( -9.896 -5.414 -6.378) 12.958 18.541 ( -11.337 -2.507 1.014) 11.655 18.841 ( -8.062 -28.625 -6.026) 30.343 20.421 ( 38.719 -43.668 -4.130) 58.507 21.174 ( 17.466 -13.793 -4.683) 22.743 25.359 ( -6.093 11.776 2.491) 13.491 29.131 ( -24.131 51.274 6.002) 56.985 30.035 ( -11.725 22.277 5.982) 25.875 34.970 ( -22.834 6.732 0.117) 23.806 37.373 ( 31.994 -31.452 -6.096) 45.277 ======================= Grid point 368 (111/126) ======================= q-point: ( 0.29 0.71 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.926 ( 14.523 -0.000 0.000) 14.523 3.180 ( 1.862 -0.000 0.000) 1.862 3.216 ( 5.989 -0.000 0.000) 5.989 3.298 ( 7.920 -0.000 0.000) 7.920 4.021 ( -10.300 0.000 -0.000) 10.300 4.498 ( 4.326 -0.000 0.000) 4.326 5.696 ( 0.258 -0.000 0.000) 0.258 6.683 ( 10.015 -0.000 0.000) 10.015 7.627 ( 13.990 -0.000 0.000) 13.990 14.554 ( -5.377 0.000 -0.000) 5.377 17.558 ( -0.052 0.000 -0.000) 0.052 18.551 ( 7.373 -0.000 0.000) 7.373 19.554 ( 5.712 -0.000 0.000) 5.712 19.787 ( 6.114 -0.000 0.000) 6.114 20.742 ( -10.637 0.000 -0.000) 10.637 23.121 ( 42.425 -0.000 0.000) 42.425 24.608 ( -12.633 0.000 -0.000) 12.633 27.068 ( -13.455 0.000 -0.000) 13.455 28.896 ( -15.858 0.000 -0.000) 15.858 35.099 ( -1.855 0.000 -0.000) 1.855 37.859 ( 2.616 -0.000 0.000) 2.616 ======================= Grid point 372 (112/126) ======================= q-point: ( 0.29 0.46 -0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.020 ( 9.219 0.000 21.431) 23.330 2.102 ( 23.962 0.000 9.155) 25.651 2.688 ( 18.589 -0.000 -8.691) 20.521 3.126 ( 1.102 -0.000 -5.038) 5.157 3.602 ( 12.985 0.000 16.052) 20.646 4.131 ( 2.698 -0.000 -8.779) 9.184 5.680 ( 0.177 0.000 0.198) 0.266 6.048 ( 5.451 -0.000 -3.144) 6.293 6.229 ( 22.424 -0.000 -2.951) 22.617 16.455 ( -43.426 0.000 -9.086) 44.367 17.295 ( 4.692 0.000 8.429) 9.647 18.012 ( 8.301 -0.000 -8.717) 12.037 18.585 ( 27.060 -0.000 -1.029) 27.079 19.144 ( 9.970 -0.000 0.764) 10.000 19.870 ( 50.167 -0.000 -5.393) 50.456 20.955 ( 11.557 -0.000 -5.333) 12.728 25.423 ( -12.016 0.000 2.316) 12.237 29.399 ( -59.928 0.000 6.972) 60.332 30.164 ( -24.662 0.000 5.402) 25.246 35.286 ( -2.906 0.000 0.204) 2.913 36.946 ( 36.573 -0.000 -6.749) 37.191 ======================= Grid point 404 (113/126) ======================= q-point: (-0.71 -0.29 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.672 ( 5.768 -14.963 0.000) 16.036 3.009 ( 1.965 -10.937 0.000) 11.113 3.200 ( 5.236 -1.545 0.000) 5.459 3.233 ( 7.724 -9.381 0.000) 12.152 4.149 ( -1.594 3.591 -0.000) 3.929 4.230 ( -8.177 -9.836 -0.000) 12.791 5.918 ( 20.252 -2.029 0.000) 20.354 6.458 ( 2.800 -13.095 0.000) 13.391 7.266 ( 2.846 -22.940 0.000) 23.116 14.828 ( -1.940 23.571 -0.000) 23.651 17.701 ( 15.235 -1.458 0.000) 15.305 17.823 ( -44.733 -8.308 -0.000) 45.498 18.654 ( -44.739 -3.096 -0.000) 44.846 19.933 ( 9.663 -20.108 0.000) 22.309 21.292 ( 28.692 3.042 0.000) 28.852 22.353 ( 17.907 -44.627 0.000) 48.085 24.810 ( -6.391 13.695 -0.000) 15.113 27.427 ( -8.612 28.514 -0.000) 29.786 29.195 ( -7.171 19.461 -0.000) 20.740 34.732 ( -34.771 4.730 -0.000) 35.091 38.090 ( 26.473 -7.272 0.000) 27.453 ======================= Grid point 409 (114/126) ======================= q-point: (-0.71 -0.29 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.551 ( 9.673 -12.320 0.000) 15.664 2.890 ( 12.212 -14.821 0.000) 19.204 3.209 ( 9.590 -10.166 0.000) 13.975 3.297 ( 6.261 -2.377 0.000) 6.697 3.901 ( -5.415 -4.703 -0.000) 7.172 4.135 ( -0.811 -1.019 -0.000) 1.303 6.300 ( 6.733 -10.860 0.000) 12.778 6.351 ( 27.008 -4.839 0.000) 27.438 6.818 ( 4.914 -27.258 0.000) 27.698 15.467 ( -2.936 41.115 -0.000) 41.219 16.645 ( -48.183 -5.486 -0.000) 48.494 17.781 ( -30.882 12.510 -0.000) 33.320 18.205 ( 22.057 -3.474 0.000) 22.329 19.397 ( -1.902 -28.365 0.000) 28.428 21.790 ( 22.844 -9.697 0.000) 24.817 22.055 ( 33.212 -38.039 0.000) 50.498 24.920 ( -11.567 14.578 -0.000) 18.609 27.790 ( -22.224 33.576 -0.000) 40.265 29.380 ( -14.635 19.493 -0.000) 24.375 34.172 ( -31.740 14.472 -0.000) 34.884 38.431 ( 25.913 -15.943 0.000) 30.425 ======================= Grid point 423 (115/126) ======================= q-point: ( 0.29 0.46 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.761 ( 13.896 -13.896 13.663) 23.935 1.927 ( 12.714 -12.714 20.177) 27.026 2.496 ( 5.420 -5.420 1.635) 7.837 3.161 ( 2.814 -2.814 -6.354) 7.497 3.419 ( 9.339 -9.339 13.173) 18.654 4.093 ( -0.772 0.772 -12.752) 12.799 5.817 ( 6.956 -6.956 -1.211) 9.912 5.842 ( 7.740 -7.740 0.269) 10.949 6.018 ( 1.130 -1.130 -3.983) 4.291 17.187 ( -7.135 7.135 7.848) 12.784 17.362 ( -10.828 10.828 -2.246) 15.476 17.580 ( -2.930 2.930 -7.376) 8.460 18.116 ( 23.216 -23.216 -10.670) 34.523 18.732 ( -9.041 9.041 1.551) 12.879 19.598 ( 33.182 -33.182 -2.011) 46.969 20.886 ( 13.392 -13.392 -1.850) 19.030 25.555 ( -6.635 6.635 1.702) 9.537 30.157 ( -40.421 40.421 9.253) 57.907 30.474 ( -20.580 20.580 2.740) 29.233 35.138 ( -10.183 10.183 0.156) 14.402 36.596 ( 40.181 -40.181 -7.572) 57.327 ======================= Grid point 424 (116/126) ======================= q-point: ( 0.33 0.67 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.612 ( 14.601 -0.000 0.000) 14.601 3.007 ( 13.895 -0.000 0.000) 13.895 3.131 ( 8.619 -0.000 0.000) 8.619 3.142 ( 1.833 -0.000 0.000) 1.833 4.166 ( -3.359 0.000 -0.000) 3.359 4.327 ( 11.323 -0.000 0.000) 11.323 5.690 ( 0.269 -0.000 0.000) 0.269 6.430 ( 13.336 -0.000 0.000) 13.336 7.236 ( 22.833 -0.000 0.000) 22.833 14.848 ( -22.709 0.000 -0.000) 22.709 17.532 ( 2.384 -0.000 0.000) 2.384 18.364 ( 10.373 -0.000 0.000) 10.373 19.366 ( 12.165 -0.000 0.000) 12.165 19.612 ( 10.311 -0.000 0.000) 10.311 20.925 ( -6.373 0.000 -0.000) 6.373 22.151 ( 50.857 -0.000 0.000) 50.857 24.877 ( -13.496 0.000 -0.000) 13.496 27.519 ( -29.976 0.000 -0.000) 29.976 29.271 ( -20.018 0.000 -0.000) 20.018 35.151 ( -3.066 0.000 -0.000) 3.066 37.758 ( 7.969 -0.000 0.000) 7.969 ======================= Grid point 428 (117/126) ======================= q-point: ( 0.33 0.42 -0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 312 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.641 ( 18.446 0.000 12.743) 22.420 1.710 ( 20.632 0.000 17.963) 27.356 2.487 ( -2.041 0.000 13.651) 13.803 3.107 ( 0.635 -0.000 -5.551) 5.588 3.316 ( 14.795 0.000 7.872) 16.758 4.109 ( -0.740 -0.000 -14.304) 14.323 5.678 ( 0.092 0.000 0.319) 0.332 5.822 ( 13.353 -0.000 -0.319) 13.357 6.012 ( 0.938 -0.000 -4.436) 4.534 17.214 ( 2.871 0.000 9.678) 10.095 17.261 ( -25.042 0.000 -0.163) 25.042 17.864 ( 31.931 -0.000 -7.996) 32.917 17.874 ( 4.703 -0.000 -10.053) 11.099 18.978 ( 5.659 -0.000 1.085) 5.762 19.106 ( 20.386 -0.000 -0.202) 20.387 20.717 ( 11.201 -0.000 -1.324) 11.279 25.625 ( -6.934 0.000 1.101) 7.021 30.523 ( -26.708 0.000 9.159) 28.235 30.825 ( -53.801 0.000 -0.050) 53.801 35.335 ( -1.655 0.000 0.218) 1.670 36.021 ( 48.662 -0.000 -6.311) 49.070 ======================= Grid point 466 (118/126) ======================= q-point: (-0.67 -0.33 0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.409 ( 4.031 -9.160 0.000) 10.008 2.700 ( 5.592 -18.440 0.000) 19.269 3.007 ( 8.812 -13.236 0.000) 15.901 3.168 ( 5.442 -1.579 0.000) 5.666 4.016 ( -4.938 -9.449 -0.000) 10.661 4.142 ( -0.070 -4.641 0.000) 4.642 5.875 ( 17.323 -1.925 0.000) 17.430 6.201 ( 2.931 -10.678 0.000) 11.073 6.742 ( 2.429 -26.352 0.000) 26.464 15.485 ( 0.062 38.826 -0.000) 38.826 17.637 ( -41.907 -9.172 -0.000) 42.899 17.656 ( 17.148 -2.690 0.000) 17.358 18.594 ( -33.512 -2.188 -0.000) 33.583 19.426 ( 0.213 -28.493 0.000) 28.493 21.284 ( 23.454 -3.900 0.000) 23.776 21.376 ( 29.706 -48.641 0.000) 56.994 25.105 ( -6.037 14.309 -0.000) 15.530 28.175 ( -13.624 43.075 -0.000) 45.178 29.628 ( -8.613 21.849 -0.000) 23.485 34.842 ( -30.172 5.765 -0.000) 30.718 37.840 ( 28.144 -17.833 0.000) 33.318 ======================= Grid point 471 (119/126) ======================= q-point: ( 0.33 0.67 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 201 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.364 ( 5.317 -5.317 0.000) 7.520 2.550 ( 16.202 -16.202 0.000) 22.913 2.956 ( 14.380 -14.380 0.000) 20.336 3.232 ( 4.019 -4.019 0.000) 5.683 3.853 ( -0.044 0.044 -0.000) 0.062 4.065 ( 5.157 -5.157 0.000) 7.293 6.121 ( 6.206 -6.206 0.000) 8.777 6.238 ( 14.489 -14.489 0.000) 20.490 6.293 ( 13.431 -13.431 0.000) 18.994 16.332 ( -26.316 26.316 -0.000) 37.217 16.632 ( -18.165 18.165 -0.000) 25.689 17.946 ( 9.295 -9.295 0.000) 13.145 18.194 ( -13.802 13.802 -0.000) 19.519 18.892 ( 17.174 -17.174 0.000) 24.287 21.229 ( 40.949 -40.949 0.000) 57.911 21.511 ( 16.757 -16.757 0.000) 23.698 25.197 ( -11.497 11.497 -0.000) 16.260 28.529 ( -35.847 35.847 -0.000) 50.695 29.775 ( -17.778 17.778 -0.000) 25.143 34.521 ( -19.288 19.288 -0.000) 27.277 37.975 ( 27.928 -27.928 0.000) 39.496 ======================= Grid point 481 (120/126) ======================= q-point: ( 0.38 0.62 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.371 ( 7.317 -0.000 0.000) 7.317 2.649 ( 20.149 -0.000 0.000) 20.149 2.901 ( 14.729 -0.000 0.000) 14.729 3.105 ( 1.705 -0.000 0.000) 1.705 4.074 ( 11.434 -0.000 0.000) 11.434 4.142 ( 6.133 -0.000 0.000) 6.133 5.686 ( 0.193 -0.000 0.000) 0.193 6.172 ( 10.481 -0.000 0.000) 10.481 6.716 ( 26.029 -0.000 0.000) 26.029 15.483 ( -37.670 0.000 -0.000) 37.670 17.467 ( 3.668 -0.000 0.000) 3.668 18.135 ( 11.213 -0.000 0.000) 11.213 19.053 ( 18.022 -0.000 0.000) 18.022 19.379 ( 11.600 -0.000 0.000) 11.600 20.989 ( 0.421 -0.000 0.000) 0.421 21.008 ( 58.306 -0.000 0.000) 58.306 25.168 ( -14.153 0.000 -0.000) 14.153 28.321 ( -47.170 0.000 -0.000) 47.170 29.720 ( -22.906 0.000 -0.000) 22.906 35.221 ( -3.440 0.000 -0.000) 3.440 37.480 ( 19.981 -0.000 0.000) 19.981 ======================= Grid point 485 (121/126) ======================= q-point: ( 0.38 0.38 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( -0.000 0.000 15.026) 15.026 1.429 ( -0.000 0.000 15.026) 15.026 2.584 ( -0.000 0.000 34.044) 34.044 3.101 ( 0.000 -0.000 -5.732) 5.732 3.101 ( 0.000 -0.000 -5.732) 5.732 4.127 ( 0.000 -0.000 -15.442) 15.442 5.677 ( -0.000 0.000 0.367) 0.367 5.677 ( -0.000 0.000 0.367) 0.367 6.009 ( 0.000 -0.000 -5.125) 5.125 17.183 ( -0.000 0.000 10.100) 10.100 17.183 ( -0.000 0.000 10.100) 10.100 17.824 ( 0.000 -0.000 -10.506) 10.506 17.824 ( 0.000 -0.000 -10.506) 10.506 18.918 ( -0.000 0.000 1.209) 1.209 18.918 ( -0.000 0.000 1.209) 1.209 20.573 ( 0.000 -0.000 -0.595) 0.595 25.698 ( -0.000 0.000 0.277) 0.277 30.758 ( -0.000 0.000 6.470) 6.470 31.611 ( 0.000 -0.000 -6.730) 6.730 35.352 ( -0.000 0.000 0.222) 0.222 35.352 ( -0.000 0.000 0.222) 0.222 ======================= Grid point 530 (122/126) ======================= q-point: (-0.62 -0.38 0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 360 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.278 ( 8.763 -20.890 0.000) 22.654 2.324 ( -0.769 1.265 -0.000) 1.480 2.645 ( 13.826 -21.558 0.000) 25.611 3.134 ( 4.852 -1.687 0.000) 5.137 3.884 ( -2.148 -2.806 -0.000) 3.534 3.954 ( 4.563 -12.931 0.000) 13.712 5.842 ( 14.740 -1.307 0.000) 14.798 6.037 ( 2.208 -5.075 0.000) 5.534 6.217 ( 1.681 -22.913 0.000) 22.975 16.395 ( 2.154 46.832 -0.000) 46.882 17.456 ( -39.028 -7.833 -0.000) 39.806 17.593 ( 17.473 -3.514 0.000) 17.823 18.549 ( -8.280 -7.396 -0.000) 11.102 18.787 ( -13.529 -26.361 -0.000) 29.630 20.385 ( 38.702 -44.659 0.000) 59.095 21.130 ( 17.908 -10.701 0.000) 20.862 25.381 ( -5.972 11.632 -0.000) 13.075 29.190 ( -24.976 52.994 -0.000) 58.584 30.086 ( -11.241 21.510 -0.000) 24.271 34.971 ( -22.839 6.733 -0.000) 23.810 37.316 ( 32.502 -32.679 0.000) 46.090 ======================= Grid point 540 (123/126) ======================= q-point: ( 0.42 0.58 -0.42) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.195 ( 22.528 -0.000 0.000) 22.528 2.345 ( -5.164 0.000 -0.000) 5.164 2.476 ( 25.989 -0.000 0.000) 25.989 3.072 ( 1.382 -0.000 0.000) 1.382 3.903 ( 16.527 -0.000 0.000) 16.527 3.912 ( 3.596 -0.000 0.000) 3.596 5.682 ( 0.111 -0.000 0.000) 0.111 6.016 ( 4.537 -0.000 0.000) 4.537 6.200 ( 22.505 -0.000 0.000) 22.505 16.370 ( -45.823 0.000 -0.000) 45.823 17.390 ( 3.561 -0.000 0.000) 3.561 17.915 ( 9.476 -0.000 0.000) 9.476 18.576 ( 30.105 -0.000 0.000) 30.105 19.151 ( 9.799 -0.000 0.000) 9.799 19.823 ( 50.551 -0.000 0.000) 50.551 20.906 ( 7.460 -0.000 0.000) 7.460 25.443 ( -11.704 0.000 -0.000) 11.704 29.466 ( -61.783 0.000 -0.000) 61.783 30.209 ( -23.338 0.000 -0.000) 23.338 35.288 ( -2.915 0.000 -0.000) 2.915 36.884 ( 37.694 -0.000 0.000) 37.694 ======================= Grid point 594 (124/126) ======================= q-point: ( 0.42 0.58 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.898 ( 13.668 -13.668 0.000) 19.330 2.169 ( 21.543 -21.543 0.000) 30.467 2.443 ( -8.854 8.854 -0.000) 12.521 3.093 ( 2.440 -2.440 0.000) 3.451 3.654 ( 13.934 -13.934 0.000) 19.706 3.881 ( -1.506 1.506 -0.000) 2.130 5.807 ( 6.342 -6.342 0.000) 8.968 5.845 ( 7.701 -7.701 0.000) 10.891 5.976 ( 1.275 -1.275 0.000) 1.804 17.288 ( -18.159 18.159 -0.000) 25.681 17.353 ( -14.903 14.903 -0.000) 21.076 17.483 ( 8.375 -8.375 0.000) 11.844 18.010 ( 24.715 -24.715 0.000) 34.953 18.747 ( -8.892 8.892 -0.000) 12.575 19.583 ( 31.761 -31.761 0.000) 44.916 20.868 ( 12.925 -12.925 0.000) 18.279 25.570 ( -6.205 6.205 -0.000) 8.775 30.258 ( -44.816 44.816 -0.000) 63.379 30.478 ( -14.746 14.746 -0.000) 20.854 35.140 ( -10.204 10.204 -0.000) 14.431 36.529 ( 39.759 -39.759 0.000) 56.228 ======================= Grid point 599 (125/126) ======================= q-point: ( 0.46 0.54 -0.46) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 198 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.767 ( 16.853 -0.000 0.000) 16.853 1.896 ( 26.329 -0.000 0.000) 26.329 2.577 ( -16.487 0.000 -0.000) 16.487 3.049 ( 0.792 -0.000 0.000) 0.792 3.485 ( 22.680 -0.000 0.000) 22.680 3.904 ( -1.675 0.000 -0.000) 1.675 5.681 ( 0.049 -0.000 0.000) 0.049 5.821 ( 13.125 -0.000 0.000) 13.125 5.965 ( 0.896 -0.000 0.000) 0.896 17.272 ( -36.822 0.000 -0.000) 36.822 17.328 ( 2.175 -0.000 0.000) 2.175 17.757 ( 5.425 -0.000 0.000) 5.425 17.781 ( 39.734 -0.000 0.000) 39.734 18.988 ( 5.550 -0.000 0.000) 5.550 19.107 ( 18.677 -0.000 0.000) 18.677 20.704 ( 10.538 -0.000 0.000) 10.538 25.635 ( -6.352 0.000 -0.000) 6.352 30.642 ( -16.595 0.000 -0.000) 16.595 30.785 ( -59.766 0.000 -0.000) 59.766 35.337 ( -1.659 0.000 -0.000) 1.659 35.966 ( 46.237 -0.000 0.000) 46.237 ======================= Grid point 659 (126/126) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.15e-04 1.15e-04 1.15e-04 1.15e-04 7.40e-04 1.64e-04 1.64e-04 Number of triplets: 84 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.576 ( -0.000 0.000 0.000) 0.000 1.576 ( -0.000 0.000 0.000) 0.000 2.956 ( -0.000 0.000 0.000) 0.000 3.041 ( -0.000 0.000 0.000) 0.000 3.041 ( -0.000 0.000 0.000) 0.000 3.930 ( -0.000 0.000 0.000) 0.000 5.680 ( -0.000 0.000 0.000) 0.000 5.680 ( -0.000 0.000 0.000) 0.000 5.959 ( -0.000 0.000 0.000) 0.000 17.305 ( -0.000 0.000 0.000) 0.000 17.305 ( -0.000 0.000 0.000) 0.000 17.699 ( -0.000 0.000 0.000) 0.000 17.699 ( -0.000 0.000 0.000) 0.000 18.929 ( -0.000 0.000 0.000) 0.000 18.929 ( -0.000 0.000 0.000) 0.000 20.568 ( -0.000 0.000 0.000) 0.000 25.701 ( -0.000 0.000 0.000) 0.000 30.827 ( -0.000 0.000 0.000) 0.000 31.539 ( -0.000 0.000 0.000) 0.000 35.354 ( -0.000 0.000 0.000) 0.000 35.354 ( -0.000 0.000 0.000) 0.000 =================== 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 3/24192 10.0 810.355 810.355 3309.540 0.000 -0.000 -0.000 3/24192 20.0 413.934 413.934 514.207 0.000 -0.000 -0.000 3/24192 30.0 209.505 209.505 134.850 0.000 -0.000 -0.000 3/24192 40.0 139.370 139.370 69.087 0.000 -0.000 -0.000 3/24192 50.0 102.692 102.692 45.465 0.000 -0.000 -0.000 3/24192 60.0 80.272 80.272 33.659 0.000 -0.000 -0.000 3/24192 70.0 65.454 65.454 26.649 0.000 -0.000 -0.000 3/24192 80.0 55.024 55.024 22.017 0.000 -0.000 -0.000 3/24192 90.0 47.264 47.264 18.719 0.000 -0.000 -0.000 3/24192 100.0 41.213 41.213 16.234 0.000 -0.000 -0.000 3/24192 110.0 36.321 36.321 14.282 0.000 -0.000 -0.000 3/24192 120.0 32.263 32.263 12.700 0.000 -0.000 -0.000 3/24192 130.0 28.839 28.839 11.388 0.000 -0.000 -0.000 3/24192 140.0 25.918 25.918 10.281 0.000 -0.000 -0.000 3/24192 150.0 23.411 23.411 9.336 0.000 -0.000 -0.000 3/24192 160.0 21.248 21.248 8.523 0.000 -0.000 -0.000 3/24192 170.0 19.374 19.374 7.816 0.000 -0.000 -0.000 3/24192 180.0 17.746 17.746 7.200 0.000 -0.000 -0.000 3/24192 190.0 16.327 16.327 6.659 0.000 -0.000 -0.000 3/24192 200.0 15.084 15.084 6.183 0.000 -0.000 -0.000 3/24192 210.0 13.991 13.991 5.760 0.000 -0.000 -0.000 3/24192 220.0 13.026 13.026 5.385 0.000 -0.000 -0.000 3/24192 230.0 12.171 12.171 5.049 0.000 -0.000 -0.000 3/24192 240.0 11.410 11.410 4.749 0.000 -0.000 -0.000 3/24192 250.0 10.730 10.730 4.478 0.000 -0.000 -0.000 3/24192 260.0 10.120 10.120 4.234 0.000 -0.000 -0.000 3/24192 270.0 9.571 9.571 4.013 0.000 -0.000 -0.000 3/24192 280.0 9.074 9.074 3.812 0.000 -0.000 -0.000 3/24192 290.0 8.623 8.623 3.629 0.000 -0.000 -0.000 3/24192 300.0 8.212 8.212 3.462 0.000 -0.000 -0.000 3/24192 310.0 7.837 7.837 3.308 0.000 -0.000 -0.000 3/24192 320.0 7.494 7.494 3.167 0.000 -0.000 -0.000 3/24192 330.0 7.178 7.178 3.037 0.000 -0.000 -0.000 3/24192 340.0 6.887 6.887 2.917 0.000 -0.000 -0.000 3/24192 350.0 6.618 6.618 2.805 0.000 -0.000 -0.000 3/24192 360.0 6.369 6.369 2.702 0.000 -0.000 -0.000 3/24192 370.0 6.138 6.138 2.606 0.000 -0.000 -0.000 3/24192 380.0 5.923 5.923 2.516 0.000 -0.000 -0.000 3/24192 390.0 5.722 5.722 2.432 0.000 -0.000 -0.000 3/24192 400.0 5.534 5.534 2.354 0.000 -0.000 -0.000 3/24192 410.0 5.359 5.359 2.280 0.000 -0.000 -0.000 3/24192 420.0 5.194 5.194 2.211 0.000 -0.000 -0.000 3/24192 430.0 5.039 5.039 2.146 0.000 -0.000 -0.000 3/24192 440.0 4.893 4.893 2.084 0.000 -0.000 -0.000 3/24192 450.0 4.755 4.755 2.026 0.000 -0.000 -0.000 3/24192 460.0 4.625 4.625 1.972 0.000 -0.000 -0.000 3/24192 470.0 4.502 4.502 1.920 0.000 -0.000 -0.000 3/24192 480.0 4.386 4.386 1.871 0.000 -0.000 -0.000 3/24192 490.0 4.275 4.275 1.824 0.000 -0.000 -0.000 3/24192 500.0 4.171 4.171 1.780 0.000 -0.000 -0.000 3/24192 510.0 4.071 4.071 1.737 0.000 -0.000 -0.000 3/24192 520.0 3.976 3.976 1.697 0.000 -0.000 -0.000 3/24192 530.0 3.885 3.885 1.659 0.000 -0.000 -0.000 3/24192 540.0 3.799 3.799 1.622 0.000 -0.000 -0.000 3/24192 550.0 3.716 3.716 1.587 0.000 -0.000 -0.000 3/24192 560.0 3.637 3.637 1.554 0.000 -0.000 -0.000 3/24192 570.0 3.562 3.562 1.522 0.000 -0.000 -0.000 3/24192 580.0 3.489 3.489 1.491 0.000 -0.000 -0.000 3/24192 590.0 3.420 3.420 1.461 0.000 -0.000 -0.000 3/24192 600.0 3.353 3.353 1.433 0.000 -0.000 -0.000 3/24192 610.0 3.289 3.289 1.406 0.000 -0.000 -0.000 3/24192 620.0 3.227 3.227 1.380 0.000 -0.000 -0.000 3/24192 630.0 3.168 3.168 1.354 0.000 -0.000 -0.000 3/24192 640.0 3.111 3.111 1.330 0.000 -0.000 -0.000 3/24192 650.0 3.056 3.056 1.307 0.000 -0.000 -0.000 3/24192 660.0 3.003 3.003 1.284 0.000 -0.000 -0.000 3/24192 670.0 2.952 2.952 1.262 0.000 -0.000 -0.000 3/24192 680.0 2.903 2.903 1.241 0.000 -0.000 -0.000 3/24192 690.0 2.855 2.855 1.221 0.000 -0.000 -0.000 3/24192 700.0 2.809 2.809 1.201 0.000 -0.000 -0.000 3/24192 710.0 2.765 2.765 1.182 0.000 -0.000 -0.000 3/24192 720.0 2.722 2.722 1.164 0.000 -0.000 -0.000 3/24192 730.0 2.680 2.680 1.146 0.000 -0.000 -0.000 3/24192 740.0 2.639 2.639 1.129 0.000 -0.000 -0.000 3/24192 750.0 2.600 2.600 1.112 0.000 -0.000 -0.000 3/24192 760.0 2.562 2.562 1.096 0.000 -0.000 -0.000 3/24192 770.0 2.525 2.525 1.080 0.000 -0.000 -0.000 3/24192 780.0 2.489 2.489 1.065 0.000 -0.000 -0.000 3/24192 790.0 2.455 2.455 1.050 0.000 -0.000 -0.000 3/24192 800.0 2.421 2.421 1.036 0.000 -0.000 -0.000 3/24192 810.0 2.388 2.388 1.022 0.000 -0.000 -0.000 3/24192 820.0 2.356 2.356 1.008 0.000 -0.000 -0.000 3/24192 830.0 2.325 2.325 0.995 0.000 -0.000 -0.000 3/24192 840.0 2.295 2.295 0.982 0.000 -0.000 -0.000 3/24192 850.0 2.265 2.265 0.969 0.000 -0.000 -0.000 3/24192 860.0 2.237 2.237 0.957 0.000 -0.000 -0.000 3/24192 870.0 2.209 2.209 0.945 0.000 -0.000 -0.000 3/24192 880.0 2.181 2.181 0.933 0.000 -0.000 -0.000 3/24192 890.0 2.155 2.155 0.922 0.000 -0.000 -0.000 3/24192 900.0 2.129 2.129 0.911 0.000 -0.000 -0.000 3/24192 910.0 2.104 2.104 0.900 0.000 -0.000 -0.000 3/24192 920.0 2.079 2.079 0.890 0.000 -0.000 -0.000 3/24192 930.0 2.055 2.055 0.879 0.000 -0.000 -0.000 3/24192 940.0 2.032 2.032 0.869 0.000 -0.000 -0.000 3/24192 950.0 2.009 2.009 0.859 0.000 -0.000 -0.000 3/24192 960.0 1.986 1.986 0.850 0.000 -0.000 -0.000 3/24192 970.0 1.964 1.964 0.840 0.000 -0.000 -0.000 3/24192 980.0 1.943 1.943 0.831 0.000 -0.000 -0.000 3/24192 990.0 1.922 1.922 0.822 0.000 -0.000 -0.000 3/24192 1000.0 1.901 1.901 0.814 0.000 -0.000 -0.000 3/24192 Thermal conductivity related properties were written into "kappa-m41224.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:43:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|