----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:36:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) Number of symmetry operations in supercell: 288 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.119114545000000 2.119114545000000 7.303751490000000 b 2.119114545000000 -2.119114545000000 7.303751490000000 c 2.119114545000000 2.119114545000000 -7.303751490000000 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 0.86683993805155 0.86683993805155 0.00000000000000 1.008 4 H 0.13316006194846 0.13316006194846 0.00000000000000 1.008 *5 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 *6 Cs 0.64582158257097 0.64582158257097 0.00000000000000 132.905 7 Cs 0.35417841742903 0.35417841742903 0.00000000000000 132.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.238229089999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.238229089999999 0.000000000000000 c 0.000000000000000 0.000000000000000 14.607502980000000 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 0.36683993805155 1.008 > 3 4 H 0.00000000000000 0.00000000000000 0.13316006194846 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 0.86683993805155 1.008 > 3 8 H 0.50000000000000 0.50000000000000 0.63316006194845 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 Cs 0.50000000000000 0.50000000000000 0.14582158257097 132.905 > 6 12 Cs 0.00000000000000 0.00000000000000 0.35417841742903 132.905 > 7 13 Cs 0.00000000000000 0.00000000000000 0.64582158257097 132.905 > 6 14 Cs 0.50000000000000 0.50000000000000 0.85417841742903 132.905 > 7 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.714687269999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.714687269999997 0.000000000000000 c 0.000000000000000 0.000000000000000 14.607502980000000 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 0.36683993805155 1.008 > 3 20 H 0.50000000000000 0.16666666666667 0.36683993805155 1.008 > 3 21 H 0.83333333333333 0.16666666666667 0.36683993805155 1.008 > 3 22 H 0.16666666666667 0.50000000000000 0.36683993805155 1.008 > 3 23 H 0.50000000000000 0.50000000000000 0.36683993805155 1.008 > 3 24 H 0.83333333333333 0.50000000000000 0.36683993805155 1.008 > 3 25 H 0.16666666666667 0.83333333333333 0.36683993805155 1.008 > 3 26 H 0.50000000000000 0.83333333333333 0.36683993805155 1.008 > 3 27 H 0.83333333333333 0.83333333333333 0.36683993805155 1.008 > 3 28 H 0.00000000000000 0.00000000000000 0.13316006194846 1.008 > 4 29 H 0.33333333333333 0.00000000000000 0.13316006194846 1.008 > 4 30 H 0.66666666666667 0.00000000000000 0.13316006194846 1.008 > 4 31 H 0.00000000000000 0.33333333333333 0.13316006194846 1.008 > 4 32 H 0.33333333333333 0.33333333333333 0.13316006194846 1.008 > 4 33 H 0.66666666666667 0.33333333333333 0.13316006194846 1.008 > 4 34 H 0.00000000000000 0.66666666666667 0.13316006194846 1.008 > 4 35 H 0.33333333333333 0.66666666666667 0.13316006194846 1.008 > 4 36 H 0.66666666666667 0.66666666666667 0.13316006194846 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 0.86683993805155 1.008 > 3 56 H 0.33333333333333 0.00000000000000 0.86683993805155 1.008 > 3 57 H 0.66666666666667 0.00000000000000 0.86683993805155 1.008 > 3 58 H 0.00000000000000 0.33333333333333 0.86683993805155 1.008 > 3 59 H 0.33333333333333 0.33333333333333 0.86683993805155 1.008 > 3 60 H 0.66666666666667 0.33333333333333 0.86683993805155 1.008 > 3 61 H 0.00000000000000 0.66666666666667 0.86683993805155 1.008 > 3 62 H 0.33333333333333 0.66666666666667 0.86683993805155 1.008 > 3 63 H 0.66666666666667 0.66666666666667 0.86683993805155 1.008 > 3 64 H 0.16666666666667 0.16666666666667 0.63316006194845 1.008 > 4 65 H 0.50000000000000 0.16666666666667 0.63316006194845 1.008 > 4 66 H 0.83333333333333 0.16666666666667 0.63316006194845 1.008 > 4 67 H 0.16666666666667 0.50000000000000 0.63316006194845 1.008 > 4 68 H 0.50000000000000 0.50000000000000 0.63316006194845 1.008 > 4 69 H 0.83333333333333 0.50000000000000 0.63316006194845 1.008 > 4 70 H 0.16666666666667 0.83333333333333 0.63316006194845 1.008 > 4 71 H 0.50000000000000 0.83333333333333 0.63316006194845 1.008 > 4 72 H 0.83333333333333 0.83333333333333 0.63316006194845 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 Cs 0.16666666666667 0.16666666666667 0.14582158257097 132.905 > 6 92 Cs 0.50000000000000 0.16666666666667 0.14582158257097 132.905 > 6 93 Cs 0.83333333333333 0.16666666666667 0.14582158257097 132.905 > 6 94 Cs 0.16666666666667 0.50000000000000 0.14582158257097 132.905 > 6 95 Cs 0.50000000000000 0.50000000000000 0.14582158257097 132.905 > 6 96 Cs 0.83333333333333 0.50000000000000 0.14582158257097 132.905 > 6 97 Cs 0.16666666666667 0.83333333333333 0.14582158257097 132.905 > 6 98 Cs 0.50000000000000 0.83333333333333 0.14582158257097 132.905 > 6 99 Cs 0.83333333333333 0.83333333333333 0.14582158257097 132.905 > 6 100 Cs 0.00000000000000 0.00000000000000 0.35417841742903 132.905 > 7 101 Cs 0.33333333333333 0.00000000000000 0.35417841742903 132.905 > 7 102 Cs 0.66666666666667 0.00000000000000 0.35417841742903 132.905 > 7 103 Cs 0.00000000000000 0.33333333333333 0.35417841742903 132.905 > 7 104 Cs 0.33333333333333 0.33333333333333 0.35417841742903 132.905 > 7 105 Cs 0.66666666666667 0.33333333333333 0.35417841742903 132.905 > 7 106 Cs 0.00000000000000 0.66666666666667 0.35417841742903 132.905 > 7 107 Cs 0.33333333333333 0.66666666666667 0.35417841742903 132.905 > 7 108 Cs 0.66666666666667 0.66666666666667 0.35417841742903 132.905 > 7 109 Cs 0.00000000000000 0.00000000000000 0.64582158257097 132.905 > 6 110 Cs 0.33333333333333 0.00000000000000 0.64582158257097 132.905 > 6 111 Cs 0.66666666666667 0.00000000000000 0.64582158257097 132.905 > 6 112 Cs 0.00000000000000 0.33333333333333 0.64582158257097 132.905 > 6 113 Cs 0.33333333333333 0.33333333333333 0.64582158257097 132.905 > 6 114 Cs 0.66666666666667 0.33333333333333 0.64582158257097 132.905 > 6 115 Cs 0.00000000000000 0.66666666666667 0.64582158257097 132.905 > 6 116 Cs 0.33333333333333 0.66666666666667 0.64582158257097 132.905 > 6 117 Cs 0.66666666666667 0.66666666666667 0.64582158257097 132.905 > 6 118 Cs 0.16666666666667 0.16666666666667 0.85417841742903 132.905 > 7 119 Cs 0.50000000000000 0.16666666666667 0.85417841742903 132.905 > 7 120 Cs 0.83333333333333 0.16666666666667 0.85417841742903 132.905 > 7 121 Cs 0.16666666666667 0.50000000000000 0.85417841742903 132.905 > 7 122 Cs 0.50000000000000 0.50000000000000 0.85417841742903 132.905 > 7 123 Cs 0.83333333333333 0.50000000000000 0.85417841742903 132.905 > 7 124 Cs 0.16666666666667 0.83333333333333 0.85417841742903 132.905 > 7 125 Cs 0.50000000000000 0.83333333333333 0.85417841742903 132.905 > 7 126 Cs 0.83333333333333 0.83333333333333 0.85417841742903 132.905 > 7 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9534281 0.0000000 0.0000000 0.0000000 3.9534281 0.0000000 0.0000000 0.0000000 3.6627441 -------------------------- Born effective charges -------------------------- 1 H -1.2619367 0.0000000 0.0000000 0.0000000 -0.9267641 0.0000000 0.0000000 0.0000000 -0.7899205 2 H -0.9267641 0.0000000 0.0000000 0.0000000 -1.2619367 0.0000000 0.0000000 0.0000000 -0.7899205 3 H -1.0119098 0.0000000 0.0000000 0.0000000 -1.0119098 0.0000000 0.0000000 0.0000000 -1.0238742 4 H -1.0119098 0.0000000 0.0000000 0.0000000 -1.0119098 0.0000000 0.0000000 0.0000000 -1.0238742 5 Mg 2.0143590 0.0000000 0.0000000 0.0000000 2.0143590 0.0000000 0.0000000 0.0000000 1.4567810 6 Cs 1.0990806 0.0000000 0.0000000 0.0000000 1.0990806 0.0000000 0.0000000 0.0000000 1.0854042 7 Cs 1.0990806 0.0000000 0.0000000 0.0000000 1.0990806 0.0000000 0.0000000 0.0000000 1.0854042 ---------------------------------------------------------------------------- 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): 0.005 Solver_block: 80 / 80 - Time: 0.268 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.277 --------------------------------- 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 (yy) -0.00000000 (yy) 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 05:36:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:36:09]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.119114545000000 2.119114545000000 7.303751490000000 b 2.119114545000000 -2.119114545000000 7.303751490000000 c 2.119114545000000 2.119114545000000 -7.303751490000000 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 0.86683993805155 0.86683993805155 0.00000000000000 1.008 4 H 0.13316006194846 0.13316006194846 0.00000000000000 1.008 5 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 6 Cs 0.64582158257097 0.64582158257097 0.00000000000000 132.905 7 Cs 0.35417841742903 0.35417841742903 0.00000000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.714687269999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.714687269999997 0.000000000000000 c 0.000000000000000 0.000000000000000 14.607502980000000 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 0.36683993805155 1.008 > 19 20 H 0.50000000000000 0.16666666666667 0.36683993805155 1.008 > 19 21 H 0.83333333333333 0.16666666666667 0.36683993805155 1.008 > 19 22 H 0.16666666666667 0.50000000000000 0.36683993805155 1.008 > 19 23 H 0.50000000000000 0.50000000000000 0.36683993805155 1.008 > 19 24 H 0.83333333333333 0.50000000000000 0.36683993805155 1.008 > 19 25 H 0.16666666666667 0.83333333333333 0.36683993805155 1.008 > 19 26 H 0.50000000000000 0.83333333333333 0.36683993805155 1.008 > 19 27 H 0.83333333333333 0.83333333333333 0.36683993805155 1.008 > 19 28 H 0.00000000000000 0.00000000000000 0.13316006194846 1.008 > 28 29 H 0.33333333333333 0.00000000000000 0.13316006194846 1.008 > 28 30 H 0.66666666666667 0.00000000000000 0.13316006194846 1.008 > 28 31 H 0.00000000000000 0.33333333333333 0.13316006194846 1.008 > 28 32 H 0.33333333333333 0.33333333333333 0.13316006194846 1.008 > 28 33 H 0.66666666666667 0.33333333333333 0.13316006194846 1.008 > 28 34 H 0.00000000000000 0.66666666666667 0.13316006194846 1.008 > 28 35 H 0.33333333333333 0.66666666666667 0.13316006194846 1.008 > 28 36 H 0.66666666666667 0.66666666666667 0.13316006194846 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 0.86683993805155 1.008 > 19 56 H 0.33333333333333 0.00000000000000 0.86683993805155 1.008 > 19 57 H 0.66666666666667 0.00000000000000 0.86683993805155 1.008 > 19 58 H 0.00000000000000 0.33333333333333 0.86683993805155 1.008 > 19 59 H 0.33333333333333 0.33333333333333 0.86683993805155 1.008 > 19 60 H 0.66666666666667 0.33333333333333 0.86683993805155 1.008 > 19 61 H 0.00000000000000 0.66666666666667 0.86683993805155 1.008 > 19 62 H 0.33333333333333 0.66666666666667 0.86683993805155 1.008 > 19 63 H 0.66666666666667 0.66666666666667 0.86683993805155 1.008 > 19 64 H 0.16666666666667 0.16666666666667 0.63316006194845 1.008 > 28 65 H 0.50000000000000 0.16666666666667 0.63316006194845 1.008 > 28 66 H 0.83333333333333 0.16666666666667 0.63316006194845 1.008 > 28 67 H 0.16666666666667 0.50000000000000 0.63316006194845 1.008 > 28 68 H 0.50000000000000 0.50000000000000 0.63316006194845 1.008 > 28 69 H 0.83333333333333 0.50000000000000 0.63316006194845 1.008 > 28 70 H 0.16666666666667 0.83333333333333 0.63316006194845 1.008 > 28 71 H 0.50000000000000 0.83333333333333 0.63316006194845 1.008 > 28 72 H 0.83333333333333 0.83333333333333 0.63316006194845 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 Cs 0.16666666666667 0.16666666666667 0.14582158257097 132.905 > 91 92 Cs 0.50000000000000 0.16666666666667 0.14582158257097 132.905 > 91 93 Cs 0.83333333333333 0.16666666666667 0.14582158257097 132.905 > 91 94 Cs 0.16666666666667 0.50000000000000 0.14582158257097 132.905 > 91 95 Cs 0.50000000000000 0.50000000000000 0.14582158257097 132.905 > 91 96 Cs 0.83333333333333 0.50000000000000 0.14582158257097 132.905 > 91 97 Cs 0.16666666666667 0.83333333333333 0.14582158257097 132.905 > 91 98 Cs 0.50000000000000 0.83333333333333 0.14582158257097 132.905 > 91 99 Cs 0.83333333333333 0.83333333333333 0.14582158257097 132.905 > 91 100 Cs 0.00000000000000 0.00000000000000 0.35417841742903 132.905 > 100 101 Cs 0.33333333333333 0.00000000000000 0.35417841742903 132.905 > 100 102 Cs 0.66666666666667 0.00000000000000 0.35417841742903 132.905 > 100 103 Cs 0.00000000000000 0.33333333333333 0.35417841742903 132.905 > 100 104 Cs 0.33333333333333 0.33333333333333 0.35417841742903 132.905 > 100 105 Cs 0.66666666666667 0.33333333333333 0.35417841742903 132.905 > 100 106 Cs 0.00000000000000 0.66666666666667 0.35417841742903 132.905 > 100 107 Cs 0.33333333333333 0.66666666666667 0.35417841742903 132.905 > 100 108 Cs 0.66666666666667 0.66666666666667 0.35417841742903 132.905 > 100 109 Cs 0.00000000000000 0.00000000000000 0.64582158257097 132.905 > 91 110 Cs 0.33333333333333 0.00000000000000 0.64582158257097 132.905 > 91 111 Cs 0.66666666666667 0.00000000000000 0.64582158257097 132.905 > 91 112 Cs 0.00000000000000 0.33333333333333 0.64582158257097 132.905 > 91 113 Cs 0.33333333333333 0.33333333333333 0.64582158257097 132.905 > 91 114 Cs 0.66666666666667 0.33333333333333 0.64582158257097 132.905 > 91 115 Cs 0.00000000000000 0.66666666666667 0.64582158257097 132.905 > 91 116 Cs 0.33333333333333 0.66666666666667 0.64582158257097 132.905 > 91 117 Cs 0.66666666666667 0.66666666666667 0.64582158257097 132.905 > 91 118 Cs 0.16666666666667 0.16666666666667 0.85417841742903 132.905 > 100 119 Cs 0.50000000000000 0.16666666666667 0.85417841742903 132.905 > 100 120 Cs 0.83333333333333 0.16666666666667 0.85417841742903 132.905 > 100 121 Cs 0.16666666666667 0.50000000000000 0.85417841742903 132.905 > 100 122 Cs 0.50000000000000 0.50000000000000 0.85417841742903 132.905 > 100 123 Cs 0.83333333333333 0.50000000000000 0.85417841742903 132.905 > 100 124 Cs 0.16666666666667 0.83333333333333 0.85417841742903 132.905 > 100 125 Cs 0.50000000000000 0.83333333333333 0.85417841742903 132.905 > 100 126 Cs 0.83333333333333 0.83333333333333 0.85417841742903 132.905 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.9534281 0.0000000 0.0000000 0.0000000 3.9534281 0.0000000 0.0000000 0.0000000 3.6627441 -------------------------- Born effective charges -------------------------- 1 H -1.2619367 0.0000000 0.0000000 0.0000000 -0.9267641 0.0000000 0.0000000 0.0000000 -0.7899205 2 H -0.9267641 0.0000000 0.0000000 0.0000000 -1.2619367 0.0000000 0.0000000 0.0000000 -0.7899205 3 H -1.0119098 0.0000000 0.0000000 0.0000000 -1.0119098 0.0000000 0.0000000 0.0000000 -1.0238742 4 H -1.0119098 0.0000000 0.0000000 0.0000000 -1.0119098 0.0000000 0.0000000 0.0000000 -1.0238742 5 Mg 2.0143590 0.0000000 0.0000000 0.0000000 2.0143590 0.0000000 0.0000000 0.0000000 1.4567810 6 Cs 1.0990806 0.0000000 0.0000000 0.0000000 1.0990806 0.0000000 0.0000000 0.0000000 1.0854042 7 Cs 1.0990806 0.0000000 0.0000000 0.0000000 1.0990806 0.0000000 0.0000000 0.0000000 1.0854042 ---------------------------------------------------------------------------- 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 (xzx) 0.00000000 (xzx) 0.00000000 (xxz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) 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 05:36:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:36:16]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [3 3 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mmm (139) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -2.119114545000000 2.119114545000000 7.303751490000000 b 2.119114545000000 -2.119114545000000 7.303751490000000 c 2.119114545000000 2.119114545000000 -7.303751490000000 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 0.86683993805155 0.86683993805155 0.00000000000000 1.008 4 H 0.13316006194846 0.13316006194846 0.00000000000000 1.008 5 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 6 Cs 0.64582158257097 0.64582158257097 0.00000000000000 132.905 7 Cs 0.35417841742903 0.35417841742903 0.00000000000000 132.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.714687269999997 0.000000000000000 0.000000000000000 b 0.000000000000000 12.714687269999997 0.000000000000000 c 0.000000000000000 0.000000000000000 14.607502980000000 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 0.36683993805155 1.008 > 19 20 H 0.50000000000000 0.16666666666667 0.36683993805155 1.008 > 19 21 H 0.83333333333333 0.16666666666667 0.36683993805155 1.008 > 19 22 H 0.16666666666667 0.50000000000000 0.36683993805155 1.008 > 19 23 H 0.50000000000000 0.50000000000000 0.36683993805155 1.008 > 19 24 H 0.83333333333333 0.50000000000000 0.36683993805155 1.008 > 19 25 H 0.16666666666667 0.83333333333333 0.36683993805155 1.008 > 19 26 H 0.50000000000000 0.83333333333333 0.36683993805155 1.008 > 19 27 H 0.83333333333333 0.83333333333333 0.36683993805155 1.008 > 19 28 H 0.00000000000000 0.00000000000000 0.13316006194846 1.008 > 28 29 H 0.33333333333333 0.00000000000000 0.13316006194846 1.008 > 28 30 H 0.66666666666667 0.00000000000000 0.13316006194846 1.008 > 28 31 H 0.00000000000000 0.33333333333333 0.13316006194846 1.008 > 28 32 H 0.33333333333333 0.33333333333333 0.13316006194846 1.008 > 28 33 H 0.66666666666667 0.33333333333333 0.13316006194846 1.008 > 28 34 H 0.00000000000000 0.66666666666667 0.13316006194846 1.008 > 28 35 H 0.33333333333333 0.66666666666667 0.13316006194846 1.008 > 28 36 H 0.66666666666667 0.66666666666667 0.13316006194846 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 0.86683993805155 1.008 > 19 56 H 0.33333333333333 0.00000000000000 0.86683993805155 1.008 > 19 57 H 0.66666666666667 0.00000000000000 0.86683993805155 1.008 > 19 58 H 0.00000000000000 0.33333333333333 0.86683993805155 1.008 > 19 59 H 0.33333333333333 0.33333333333333 0.86683993805155 1.008 > 19 60 H 0.66666666666667 0.33333333333333 0.86683993805155 1.008 > 19 61 H 0.00000000000000 0.66666666666667 0.86683993805155 1.008 > 19 62 H 0.33333333333333 0.66666666666667 0.86683993805155 1.008 > 19 63 H 0.66666666666667 0.66666666666667 0.86683993805155 1.008 > 19 64 H 0.16666666666667 0.16666666666667 0.63316006194845 1.008 > 28 65 H 0.50000000000000 0.16666666666667 0.63316006194845 1.008 > 28 66 H 0.83333333333333 0.16666666666667 0.63316006194845 1.008 > 28 67 H 0.16666666666667 0.50000000000000 0.63316006194845 1.008 > 28 68 H 0.50000000000000 0.50000000000000 0.63316006194845 1.008 > 28 69 H 0.83333333333333 0.50000000000000 0.63316006194845 1.008 > 28 70 H 0.16666666666667 0.83333333333333 0.63316006194845 1.008 > 28 71 H 0.50000000000000 0.83333333333333 0.63316006194845 1.008 > 28 72 H 0.83333333333333 0.83333333333333 0.63316006194845 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 Cs 0.16666666666667 0.16666666666667 0.14582158257097 132.905 > 91 92 Cs 0.50000000000000 0.16666666666667 0.14582158257097 132.905 > 91 93 Cs 0.83333333333333 0.16666666666667 0.14582158257097 132.905 > 91 94 Cs 0.16666666666667 0.50000000000000 0.14582158257097 132.905 > 91 95 Cs 0.50000000000000 0.50000000000000 0.14582158257097 132.905 > 91 96 Cs 0.83333333333333 0.50000000000000 0.14582158257097 132.905 > 91 97 Cs 0.16666666666667 0.83333333333333 0.14582158257097 132.905 > 91 98 Cs 0.50000000000000 0.83333333333333 0.14582158257097 132.905 > 91 99 Cs 0.83333333333333 0.83333333333333 0.14582158257097 132.905 > 91 100 Cs 0.00000000000000 0.00000000000000 0.35417841742903 132.905 > 100 101 Cs 0.33333333333333 0.00000000000000 0.35417841742903 132.905 > 100 102 Cs 0.66666666666667 0.00000000000000 0.35417841742903 132.905 > 100 103 Cs 0.00000000000000 0.33333333333333 0.35417841742903 132.905 > 100 104 Cs 0.33333333333333 0.33333333333333 0.35417841742903 132.905 > 100 105 Cs 0.66666666666667 0.33333333333333 0.35417841742903 132.905 > 100 106 Cs 0.00000000000000 0.66666666666667 0.35417841742903 132.905 > 100 107 Cs 0.33333333333333 0.66666666666667 0.35417841742903 132.905 > 100 108 Cs 0.66666666666667 0.66666666666667 0.35417841742903 132.905 > 100 109 Cs 0.00000000000000 0.00000000000000 0.64582158257097 132.905 > 91 110 Cs 0.33333333333333 0.00000000000000 0.64582158257097 132.905 > 91 111 Cs 0.66666666666667 0.00000000000000 0.64582158257097 132.905 > 91 112 Cs 0.00000000000000 0.33333333333333 0.64582158257097 132.905 > 91 113 Cs 0.33333333333333 0.33333333333333 0.64582158257097 132.905 > 91 114 Cs 0.66666666666667 0.33333333333333 0.64582158257097 132.905 > 91 115 Cs 0.00000000000000 0.66666666666667 0.64582158257097 132.905 > 91 116 Cs 0.33333333333333 0.66666666666667 0.64582158257097 132.905 > 91 117 Cs 0.66666666666667 0.66666666666667 0.64582158257097 132.905 > 91 118 Cs 0.16666666666667 0.16666666666667 0.85417841742903 132.905 > 100 119 Cs 0.50000000000000 0.16666666666667 0.85417841742903 132.905 > 100 120 Cs 0.83333333333333 0.16666666666667 0.85417841742903 132.905 > 100 121 Cs 0.16666666666667 0.50000000000000 0.85417841742903 132.905 > 100 122 Cs 0.50000000000000 0.50000000000000 0.85417841742903 132.905 > 100 123 Cs 0.83333333333333 0.50000000000000 0.85417841742903 132.905 > 100 124 Cs 0.16666666666667 0.83333333333333 0.85417841742903 132.905 > 100 125 Cs 0.50000000000000 0.83333333333333 0.85417841742903 132.905 > 100 126 Cs 0.83333333333333 0.83333333333333 0.85417841742903 132.905 > 100 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.9534281 0.0000000 0.0000000 0.0000000 3.9534281 0.0000000 0.0000000 0.0000000 3.6627441 -------------------------- Born effective charges -------------------------- 1 H -1.2619367 0.0000000 0.0000000 0.0000000 -0.9267641 0.0000000 0.0000000 0.0000000 -0.7899205 2 H -0.9267641 0.0000000 0.0000000 0.0000000 -1.2619367 0.0000000 0.0000000 0.0000000 -0.7899205 3 H -1.0119098 0.0000000 0.0000000 0.0000000 -1.0119098 0.0000000 0.0000000 0.0000000 -1.0238742 4 H -1.0119098 0.0000000 0.0000000 0.0000000 -1.0119098 0.0000000 0.0000000 0.0000000 -1.0238742 5 Mg 2.0143590 0.0000000 0.0000000 0.0000000 2.0143590 0.0000000 0.0000000 0.0000000 1.4567810 6 Cs 1.0990806 0.0000000 0.0000000 0.0000000 1.0990806 0.0000000 0.0000000 0.0000000 1.0854042 7 Cs 1.0990806 0.0000000 0.0000000 0.0000000 1.0990806 0.0000000 0.0000000 0.0000000 1.0854042 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xzx) 0.00000000 (xzx) 0.00000000 (xxz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- 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: [ 3 12 24 ] Grid generation matrix: [ 0 12 12 ] [ 12 0 12 ] [ 3 3 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: 0.82, Number of G-points: 311, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.845 ( 0.000 0.000 0.000) 0.000 1.845 ( 0.000 0.000 0.000) 0.000 2.402 ( 0.000 0.000 0.000) 0.000 4.804 ( 0.000 0.000 0.000) 0.000 4.804 ( 0.000 0.000 0.000) 0.000 5.558 ( 0.000 0.000 0.000) 0.000 16.048 ( 0.000 0.000 0.000) 0.000 16.048 ( 0.000 0.000 0.000) 0.000 18.696 ( 0.000 0.000 0.000) 0.000 18.696 ( 0.000 0.000 0.000) 0.000 18.751 ( 0.000 0.000 0.000) 0.000 18.751 ( 0.000 0.000 0.000) 0.000 21.090 ( 0.000 0.000 0.000) 0.000 22.454 ( 0.000 0.000 0.000) 0.000 27.764 ( 0.000 0.000 0.000) 0.000 27.764 ( 0.000 0.000 0.000) 0.000 29.897 ( 0.000 0.000 0.000) 0.000 30.892 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/98) ======================= q-point: ( 0.00 0.33 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 0.00e+00 0.00e+00 Number of triplets: 241 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.410 ( 17.199 -0.000 -0.699) 17.214 1.674 ( 10.465 -0.000 1.095) 10.522 1.806 ( 1.501 -0.000 -5.581) 5.779 1.874 ( 0.416 -0.000 -0.792) 0.894 2.083 ( 6.686 0.000 5.772) 8.833 2.116 ( 0.546 0.000 4.012) 4.049 5.031 ( 3.375 -0.000 -0.021) 3.375 6.095 ( 17.068 -0.000 -0.313) 17.071 6.228 ( 10.162 -0.000 0.419) 10.171 17.433 ( 22.069 -0.000 -1.093) 22.096 17.553 ( -10.325 0.000 -0.744) 10.351 19.394 ( 7.123 0.000 1.718) 7.327 19.691 ( 14.313 -0.000 1.934) 14.443 20.039 ( 20.096 -0.000 -0.095) 20.096 20.932 ( -8.050 0.000 3.192) 8.660 23.471 ( 32.585 -0.000 -40.088) 51.661 24.668 ( -11.089 0.000 5.354) 12.314 25.312 ( -27.131 0.000 3.194) 27.318 27.598 ( -2.224 0.000 0.375) 2.256 29.937 ( -6.213 0.000 13.855) 15.184 32.675 ( 10.325 0.000 5.031) 11.485 ======================= Grid point 3 (3/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.408 ( 12.666 12.666 0.000) 17.912 0.466 ( 11.505 11.505 0.000) 16.270 1.025 ( 23.658 23.658 0.000) 33.457 1.862 ( 0.564 0.564 0.000) 0.798 1.876 ( 1.588 1.588 0.000) 2.246 2.316 ( -3.923 -3.923 0.000) 5.547 4.944 ( 6.954 6.954 0.000) 9.834 5.002 ( 8.399 8.399 0.000) 11.878 5.672 ( 5.581 5.581 0.000) 7.893 16.236 ( 9.191 9.191 0.000) 12.998 18.506 ( -9.337 -9.337 0.000) 13.205 18.675 ( -3.865 -3.865 0.000) 5.465 18.771 ( 2.114 2.114 0.000) 2.990 18.991 ( 17.084 17.084 0.000) 24.160 21.286 ( 9.333 9.333 0.000) 13.199 22.625 ( 8.634 8.634 0.000) 12.210 24.830 ( 0.020 0.020 0.000) 0.029 27.534 ( -11.563 -11.563 0.000) 16.352 27.824 ( -27.829 -27.829 0.000) 39.357 29.854 ( -2.055 -2.055 0.000) 2.906 31.513 ( 24.206 24.206 0.000) 34.233 ======================= Grid point 4 (4/98) ======================= q-point: ( 0.00 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 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.711 ( 8.151 -3.744 -1.883) 9.165 1.750 ( 7.272 1.427 -2.242) 7.742 1.874 ( 1.135 0.946 1.447) 2.068 1.903 ( -0.293 2.794 -1.304) 3.097 2.038 ( -2.835 2.138 4.125) 5.443 2.270 ( 5.322 -0.978 1.484) 5.611 5.247 ( 2.174 15.837 -0.058) 15.985 6.394 ( 9.138 3.710 -0.350) 9.868 6.435 ( 6.318 4.080 0.121) 7.522 17.363 ( -4.291 -4.648 -0.609) 6.355 17.825 ( 13.174 3.758 -0.410) 13.706 19.057 ( 3.618 -29.876 1.143) 30.116 19.746 ( 6.298 -41.023 0.849) 41.512 20.262 ( 6.798 20.761 0.885) 21.863 21.296 ( -0.636 29.945 1.530) 29.991 23.851 ( 12.692 -7.369 -26.657) 30.430 24.251 ( -17.286 -12.131 12.101) 24.339 24.900 ( -6.894 -11.858 -0.265) 13.719 27.317 ( -0.815 -24.232 0.122) 24.246 29.836 ( -1.191 -2.862 7.152) 7.795 32.962 ( 4.772 13.103 1.981) 14.085 ======================= Grid point 5 (5/98) ======================= q-point: ( 0.00 -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 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.122 ( -16.271 5.285 -2.938) 17.358 1.301 ( -17.742 -5.818 -3.761) 19.046 1.777 ( -9.102 7.445 3.269) 12.205 1.895 ( -2.272 3.797 0.716) 4.483 1.949 ( -4.458 1.494 -2.108) 5.153 2.156 ( 2.777 -1.798 -2.804) 4.336 5.105 ( -4.374 14.287 0.029) 14.942 5.742 ( -21.410 3.170 0.299) 21.645 6.060 ( -10.774 4.448 -1.293) 11.728 16.995 ( -24.049 3.611 -0.235) 24.320 17.775 ( 16.302 -4.428 2.536) 17.081 18.822 ( -6.729 -22.173 -3.600) 23.449 19.268 ( -16.406 -26.056 -0.296) 30.793 19.761 ( -18.020 20.877 -1.298) 27.609 21.373 ( 0.951 24.705 1.971) 24.802 22.700 ( -42.759 2.603 51.728) 67.163 24.772 ( 9.319 -6.284 -4.367) 12.058 25.985 ( 41.738 -3.108 -0.446) 41.856 27.390 ( 2.747 -25.215 -0.416) 25.368 30.068 ( 11.390 -5.052 -20.385) 23.891 32.569 ( -16.251 15.104 -8.091) 23.615 ======================= Grid point 6 (6/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.894 ( 10.155 10.155 0.000) 14.362 0.965 ( 14.694 14.694 0.000) 20.780 1.789 ( 14.312 14.312 0.000) 20.240 1.871 ( -0.068 -0.068 0.000) 0.097 1.963 ( 2.714 2.714 0.000) 3.838 2.144 ( -3.850 -3.850 0.000) 5.444 5.328 ( 12.196 12.196 0.000) 17.248 5.448 ( 13.663 13.663 0.000) 19.323 5.972 ( 9.315 9.315 0.000) 13.174 16.730 ( 15.362 15.362 0.000) 21.725 18.011 ( -14.985 -14.985 0.000) 21.191 18.452 ( -7.373 -7.373 0.000) 10.427 18.734 ( -4.653 -4.653 0.000) 6.580 19.780 ( 20.294 20.294 0.000) 28.700 21.747 ( 12.960 12.960 0.000) 18.329 23.051 ( 10.772 10.772 0.000) 15.234 24.713 ( -7.376 -7.376 0.000) 10.431 26.718 ( -26.186 -26.186 0.000) 37.032 26.876 ( -21.514 -21.514 0.000) 30.426 29.751 ( -2.996 -2.996 0.000) 4.237 32.453 ( 21.970 21.970 0.000) 31.070 ======================= Grid point 7 (7/98) ======================= q-point: ( 0.00 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 0.00e+00 0.00e+00 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.699 ( -0.077 -1.290 0.031) 1.292 1.850 ( -2.500 0.655 1.698) 3.092 1.929 ( 3.894 1.955 -2.494) 5.020 1.954 ( -0.837 2.991 -0.585) 3.161 2.122 ( 2.512 3.793 1.704) 4.858 2.247 ( -1.776 -3.989 -0.498) 4.395 5.686 ( -0.076 24.905 0.003) 24.906 6.589 ( -0.057 7.115 -0.367) 7.125 6.617 ( -0.023 7.564 0.208) 7.567 17.186 ( -1.008 -8.916 -0.129) 8.974 18.082 ( -1.033 9.560 0.905) 9.658 18.501 ( 1.868 -29.728 -0.810) 29.797 18.943 ( 0.619 -45.466 0.160) 45.470 20.640 ( 0.855 8.753 0.050) 8.795 21.824 ( 1.108 22.983 -0.462) 23.015 23.411 ( -27.489 -15.937 22.007) 38.651 23.918 ( 14.722 -21.064 -16.513) 30.547 24.531 ( 4.540 -20.189 -5.731) 21.472 26.676 ( 0.603 -39.019 -0.938) 39.034 29.774 ( 2.512 -4.999 1.987) 5.937 33.329 ( 1.106 17.040 -0.178) 17.077 ======================= Grid point 8 (8/98) ======================= q-point: ( 0.00 -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 0.00e+00 0.00e+00 Number of triplets: 235 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( -9.868 9.868 -5.037) 14.837 1.053 ( -11.980 11.980 -6.759) 18.240 1.758 ( -10.504 10.504 2.365) 15.041 1.906 ( -2.796 2.796 -2.838) 4.868 1.933 ( -2.630 2.630 2.518) 4.491 2.161 ( 2.575 -2.575 -1.151) 3.820 5.330 ( -12.145 12.145 -0.162) 17.176 5.441 ( -13.610 13.610 0.518) 19.254 5.996 ( -8.364 8.364 -1.851) 11.972 16.760 ( -15.317 15.317 -2.396) 21.794 17.942 ( 15.252 -15.252 5.002) 22.141 18.523 ( 7.299 -7.299 -5.128) 11.526 18.749 ( 3.674 -3.674 -1.216) 5.336 19.766 ( -19.998 19.998 1.580) 28.326 21.738 ( -13.037 13.037 0.738) 18.452 22.169 ( -29.289 29.289 61.950) 74.522 24.814 ( 10.877 -10.877 -5.658) 16.390 26.640 ( 21.529 -21.529 2.092) 30.519 26.889 ( 21.445 -21.445 -1.014) 30.344 30.141 ( 11.455 -11.455 -23.349) 28.418 32.572 ( -19.724 19.724 -9.421) 29.442 ======================= Grid point 9 (9/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.255 ( 8.068 8.068 0.000) 11.410 1.490 ( 11.247 11.247 0.000) 15.905 1.870 ( 0.259 0.259 0.000) 0.367 1.944 ( -2.426 -2.426 0.000) 3.431 2.078 ( 2.967 2.967 0.000) 4.196 2.248 ( 5.665 5.665 0.000) 8.012 5.868 ( 14.711 14.711 0.000) 20.805 6.025 ( 15.013 15.013 0.000) 21.231 6.374 ( 10.739 10.739 0.000) 15.187 17.404 ( -14.877 -14.877 0.000) 21.039 17.410 ( 18.871 18.871 0.000) 26.687 18.111 ( -9.511 -9.511 0.000) 13.451 18.407 ( -12.065 -12.065 0.000) 17.062 20.398 ( 9.283 9.283 0.000) 13.128 22.221 ( 10.288 10.288 0.000) 14.550 23.290 ( 0.179 0.179 0.000) 0.253 24.192 ( -18.608 -18.608 0.000) 26.316 25.837 ( -18.641 -18.641 0.000) 26.363 25.876 ( -28.837 -28.837 0.000) 40.782 29.633 ( -2.884 -2.884 0.000) 4.079 33.193 ( 15.609 15.609 0.000) 22.074 ======================= Grid point 10 (10/98) ======================= q-point: ( 0.00 -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 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.680 ( -3.042 2.931 -2.302) 4.811 1.837 ( -1.907 2.075 -0.084) 2.820 1.970 ( -2.206 -0.027 -1.193) 2.508 1.995 ( -0.805 2.135 -2.501) 3.385 2.095 ( -4.449 -0.723 1.349) 4.705 2.228 ( 2.402 0.513 2.732) 3.674 6.155 ( -3.840 25.213 0.092) 25.504 6.646 ( -10.004 8.274 0.048) 12.982 6.739 ( -5.735 10.577 -0.112) 12.032 16.918 ( -2.218 -15.610 3.270) 16.103 17.942 ( -2.112 -16.225 -0.172) 16.363 18.153 ( 7.233 -35.409 -1.940) 36.192 18.288 ( -5.962 9.829 -1.683) 11.618 20.584 ( -4.830 -9.829 0.079) 10.952 22.240 ( 1.455 15.785 -0.893) 15.877 22.693 ( -15.864 -6.652 24.292) 29.766 23.695 ( 10.524 -25.484 -3.808) 27.833 24.462 ( 27.530 -18.233 -9.085) 34.247 25.887 ( 2.478 -41.663 -4.522) 41.981 29.735 ( 4.987 -6.374 -1.029) 8.158 33.630 ( -2.419 13.816 -1.370) 14.093 ======================= Grid point 12 (11/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.521 ( 5.381 5.381 0.000) 7.610 1.787 ( 3.290 3.290 0.000) 4.653 1.885 ( -0.282 -0.282 0.000) 0.398 1.932 ( 3.350 3.350 0.000) 4.738 2.185 ( 2.366 2.366 0.000) 3.346 2.344 ( -0.578 -0.578 0.000) 0.817 6.438 ( 13.665 13.665 0.000) 19.325 6.577 ( 12.440 12.440 0.000) 17.592 6.789 ( 10.041 10.041 0.000) 14.200 16.906 ( -9.947 -9.947 0.000) 14.067 17.678 ( -9.501 -9.501 0.000) 13.436 17.751 ( -21.454 -21.454 0.000) 30.340 18.265 ( 21.998 21.998 0.000) 31.110 20.423 ( -8.089 -8.089 0.000) 11.440 22.521 ( 4.952 4.952 0.000) 7.004 23.107 ( -7.679 -7.679 0.000) 10.860 23.387 ( -20.017 -20.017 0.000) 28.308 24.656 ( -32.405 -32.405 0.000) 45.828 25.229 ( -12.398 -12.398 0.000) 17.533 29.529 ( -2.362 -2.362 0.000) 3.341 33.686 ( 9.610 9.610 0.000) 13.590 ======================= Grid point 13 (12/98) ======================= q-point: ( 0.00 -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 0.00e+00 0.00e+00 Number of triplets: 241 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( -5.172 5.172 -5.865) 9.376 1.833 ( -3.440 3.440 -1.339) 5.045 1.909 ( 0.788 -0.788 -0.676) 1.304 2.008 ( -1.530 1.530 -2.648) 3.420 2.063 ( -2.322 2.322 4.648) 5.691 2.256 ( 0.561 -0.561 2.970) 3.074 6.447 ( -13.982 13.982 -0.239) 19.776 6.553 ( -12.364 12.364 0.532) 17.494 6.791 ( -9.930 9.930 -0.225) 14.044 16.673 ( 9.165 -9.165 5.650) 14.140 17.746 ( 8.104 -8.104 -1.335) 11.538 17.887 ( 20.984 -20.984 -3.626) 29.896 18.354 ( -16.516 16.516 -2.317) 23.472 20.349 ( 6.481 -6.481 3.536) 9.824 22.417 ( -6.865 6.865 20.703) 22.866 22.529 ( -5.831 5.831 -0.195) 8.248 23.508 ( 19.912 -19.912 -1.617) 28.207 24.682 ( 32.982 -32.982 -0.677) 46.649 25.371 ( 17.118 -17.118 -11.666) 26.872 29.721 ( 6.367 -6.367 -1.997) 9.223 33.746 ( -7.708 7.708 -1.743) 11.040 ======================= Grid point 15 (13/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.677 ( 2.600 2.600 0.000) 3.677 1.849 ( 0.864 0.864 0.000) 1.222 1.922 ( 2.053 2.053 0.000) 2.903 2.040 ( 1.409 1.409 0.000) 1.993 2.241 ( -4.007 -4.007 0.000) 5.667 2.258 ( 1.269 1.269 0.000) 1.795 6.887 ( 8.457 8.457 0.000) 11.960 6.964 ( 6.882 6.882 0.000) 9.733 7.132 ( 6.866 6.866 0.000) 9.710 16.631 ( -4.226 -4.226 0.000) 5.976 16.827 ( -22.203 -22.203 0.000) 31.400 17.339 ( -6.703 -6.703 0.000) 9.479 19.165 ( 21.761 21.761 0.000) 30.775 19.903 ( -14.659 -14.659 0.000) 20.732 22.633 ( 1.223 1.223 0.000) 1.729 22.760 ( -11.032 -11.032 0.000) 15.602 22.832 ( -5.152 -5.152 0.000) 7.286 23.429 ( -27.786 -27.786 0.000) 39.296 24.866 ( -6.039 -6.039 0.000) 8.540 29.453 ( -1.395 -1.395 0.000) 1.973 33.961 ( 4.519 4.519 0.000) 6.391 ======================= Grid point 18 (14/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 92 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.728 ( 0.000 0.000 0.000) 0.000 1.868 ( 0.000 0.000 0.000) 0.000 2.008 ( 0.000 0.000 0.000) 0.000 2.059 ( 0.000 0.000 0.000) 0.000 2.110 ( -0.000 -0.000 0.000) 0.000 2.283 ( 0.000 0.000 0.000) 0.000 7.060 ( 0.000 0.000 0.000) 0.000 7.101 ( 0.000 0.000 0.000) 0.000 7.278 ( 0.000 0.000 0.000) 0.000 16.329 ( 0.000 0.000 0.000) 0.000 16.552 ( 0.000 0.000 0.000) 0.000 17.200 ( 0.000 0.000 0.000) 0.000 19.567 ( 0.000 0.000 0.000) 0.000 19.688 ( 0.000 0.000 0.000) 0.000 22.541 ( 0.000 0.000 0.000) 0.000 22.652 ( 0.000 0.000 0.000) 0.000 22.731 ( 0.000 0.000 0.000) 0.000 22.784 ( 0.000 0.000 0.000) 0.000 24.749 ( 0.000 0.000 0.000) 0.000 29.425 ( 0.000 0.000 0.000) 0.000 34.049 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 37 (15/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.267 ( -15.379 0.000 0.000) 15.379 0.537 ( -26.230 0.000 0.000) 26.230 0.614 ( -30.266 0.000 0.000) 30.266 1.850 ( -0.564 0.000 0.000) 0.564 1.864 ( -1.814 0.000 0.000) 1.814 2.358 ( 4.162 -0.000 -0.000) 4.162 4.825 ( -2.049 0.000 0.000) 2.049 4.961 ( -12.808 0.000 0.000) 12.808 5.616 ( -5.741 0.000 0.000) 5.741 16.172 ( -12.236 0.000 0.000) 12.236 18.543 ( 14.296 -0.000 -0.000) 14.296 18.723 ( -9.656 0.000 0.000) 9.656 18.816 ( -6.373 0.000 0.000) 6.373 18.820 ( -12.207 0.000 0.000) 12.207 21.167 ( -5.442 0.000 0.000) 5.442 22.549 ( -10.570 0.000 0.000) 10.570 24.808 ( 0.596 -0.000 -0.000) 0.596 27.747 ( 1.701 -0.000 -0.000) 1.701 28.044 ( 42.129 -0.000 -0.000) 42.129 29.875 ( 2.108 -0.000 -0.000) 2.108 31.234 ( -28.471 0.000 0.000) 28.471 ======================= Grid point 38 (16/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( 17.288 0.000 3.763) 17.693 1.414 ( 15.997 -0.000 1.757) 16.093 1.642 ( 16.533 -0.000 -1.074) 16.567 1.862 ( 0.807 -0.000 -1.276) 1.510 1.938 ( 3.005 0.000 2.000) 3.610 2.177 ( -3.290 0.000 2.533) 4.152 4.957 ( 3.947 -0.000 0.044) 3.947 5.711 ( 21.225 -0.000 -0.278) 21.227 6.016 ( 10.785 -0.000 1.536) 10.894 16.964 ( 24.550 -0.000 -0.732) 24.561 17.815 ( -16.034 0.000 -1.878) 16.144 19.218 ( 10.440 -0.000 2.076) 10.644 19.369 ( 17.854 -0.000 2.876) 18.084 19.601 ( 23.411 -0.000 -0.137) 23.412 21.072 ( -4.862 0.000 -1.022) 4.968 22.670 ( 49.287 -0.000 -55.693) 74.370 24.831 ( -7.929 0.000 4.961) 9.353 26.019 ( -41.711 0.000 -1.017) 41.724 27.650 ( -2.948 0.000 0.503) 2.991 30.122 ( -13.060 0.000 22.043) 25.621 32.405 ( 17.275 0.000 8.855) 19.412 ======================= Grid point 39 (17/98) ======================= q-point: ( 0.04 -0.38 -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 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.718 ( -12.943 0.000 3.618) 13.439 1.803 ( 0.084 0.000 3.066) 3.067 1.828 ( -5.247 0.000 -0.407) 5.263 1.878 ( -0.058 0.000 0.243) 0.250 2.010 ( 5.770 -0.000 -5.493) 7.966 2.285 ( -7.232 -0.000 -2.543) 7.666 5.084 ( -1.916 0.000 0.027) 1.916 6.357 ( -9.019 0.000 0.356) 9.026 6.395 ( -6.441 0.000 -0.135) 6.442 17.409 ( 4.462 -0.000 0.075) 4.462 17.789 ( -13.098 0.000 0.754) 13.120 19.495 ( -3.363 -0.000 -0.849) 3.468 19.912 ( -7.829 0.000 -0.790) 7.869 20.356 ( -11.442 0.000 -0.064) 11.442 20.799 ( 4.629 -0.000 -2.693) 5.355 23.920 ( -8.507 0.000 24.822) 26.239 24.376 ( 11.238 -0.000 -11.019) 15.739 25.025 ( 4.630 0.000 1.755) 4.952 27.566 ( 1.077 -0.000 -0.201) 1.096 29.865 ( 1.263 -0.000 -7.577) 7.681 32.823 ( -5.072 -0.000 -2.116) 5.496 ======================= Grid point 41 (18/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.443 ( 15.782 2.764 -0.867) 16.045 1.593 ( 11.492 -4.537 1.646) 12.464 1.847 ( 1.280 1.716 -1.986) 2.920 1.912 ( -0.229 3.287 -2.232) 3.979 2.090 ( 0.150 -2.365 3.843) 4.515 2.130 ( 6.410 4.441 3.544) 8.566 5.187 ( 3.802 15.156 -0.077) 15.625 6.129 ( 17.206 3.475 -0.316) 17.556 6.271 ( 10.054 4.297 0.352) 10.939 17.439 ( 14.071 -0.290 -1.600) 14.165 17.532 ( -2.250 -1.136 -0.331) 2.542 18.957 ( 6.398 -27.552 2.530) 28.398 19.560 ( 12.581 -35.870 0.856) 38.022 20.068 ( 12.882 21.186 1.414) 24.835 21.330 ( -2.562 28.542 1.523) 28.697 23.408 ( 29.492 -6.252 -38.604) 48.981 24.582 ( -11.876 -9.048 4.655) 15.639 25.253 ( -30.012 -5.388 4.521) 30.825 27.344 ( -1.871 -24.769 0.379) 24.842 29.903 ( -5.711 -3.329 12.955) 14.544 32.823 ( 9.730 13.817 4.664) 17.531 ======================= Grid point 43 (19/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.717 ( 9.787 18.010 0.000) 20.497 0.839 ( -5.425 21.927 0.000) 22.588 1.465 ( 17.911 20.533 0.000) 27.247 1.869 ( 0.298 0.311 0.000) 0.431 1.918 ( 1.590 2.281 0.000) 2.780 2.220 ( -3.261 -5.509 -0.000) 6.402 5.022 ( 13.483 3.846 -0.000) 14.021 5.325 ( 2.938 20.420 0.000) 20.630 5.827 ( 5.194 9.873 0.000) 11.156 16.536 ( 4.430 20.325 0.000) 20.802 18.181 ( -3.002 -19.741 -0.000) 19.968 18.667 ( -14.153 3.098 0.000) 14.489 18.959 ( -15.534 14.096 0.000) 20.976 19.367 ( 20.844 19.936 0.000) 28.843 21.416 ( 17.792 2.371 -0.000) 17.949 22.922 ( 3.117 21.350 0.000) 21.576 24.794 ( -0.965 -3.341 -0.000) 3.478 26.959 ( -9.875 -46.277 -0.000) 47.319 27.467 ( -23.923 -5.703 0.000) 24.594 29.801 ( -1.938 -3.120 -0.000) 3.673 32.027 ( 19.074 25.567 0.000) 31.898 ======================= Grid point 44 (20/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.644 ( 6.073 -2.159 -0.065) 6.446 1.803 ( 7.910 2.800 -1.326) 8.495 1.889 ( -0.247 1.196 2.494) 2.776 1.949 ( 0.927 0.974 -0.381) 1.397 2.075 ( 1.375 2.006 2.032) 3.169 2.268 ( 0.250 0.826 -0.947) 1.281 5.658 ( 2.841 24.498 -0.107) 24.662 6.498 ( 9.466 6.762 -0.318) 11.638 6.554 ( 6.009 7.881 0.069) 9.911 17.227 ( -3.512 -9.267 -1.824) 10.077 17.948 ( 13.799 8.997 -0.184) 16.474 18.474 ( 1.215 -28.160 1.925) 28.252 18.913 ( 2.466 -42.601 1.115) 42.687 20.569 ( 6.241 9.037 0.965) 11.025 21.829 ( -1.494 23.886 0.686) 23.942 23.609 ( 16.706 -17.182 -26.491) 35.722 23.941 ( -24.097 -18.349 12.176) 32.644 24.614 ( -14.439 -15.630 1.527) 21.333 26.673 ( -0.314 -39.532 -0.006) 39.533 29.760 ( -1.099 -4.711 6.151) 7.826 33.277 ( 4.304 17.367 1.611) 17.965 ======================= Grid point 45 (21/98) ======================= q-point: ( 0.04 -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 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( -13.853 2.746 -3.444) 14.536 1.321 ( -14.569 8.123 -3.843) 17.118 1.849 ( -1.270 1.319 1.554) 2.402 1.973 ( -0.778 2.905 2.327) 3.803 2.007 ( -4.398 1.989 -1.353) 5.013 2.150 ( -2.560 3.076 -2.378) 4.655 5.472 ( -5.830 21.582 0.102) 22.356 5.834 ( -21.651 6.227 0.383) 22.532 6.188 ( -10.663 8.358 -0.777) 13.570 17.129 ( -21.077 10.356 -1.255) 23.517 17.618 ( 15.181 -11.669 4.276) 19.620 18.438 ( 1.487 -16.291 -4.869) 17.068 18.767 ( -3.635 -21.781 -1.977) 22.171 20.128 ( -16.302 15.879 0.968) 22.778 21.870 ( -2.214 23.270 1.795) 23.443 22.754 ( -28.027 2.903 43.688) 51.987 24.571 ( 13.261 -14.164 -3.562) 19.727 25.919 ( 41.816 -3.115 -2.638) 42.015 26.730 ( 3.105 -40.034 -0.837) 40.163 29.945 ( 8.310 -6.929 -16.463) 19.701 32.918 ( -14.865 18.514 -6.356) 24.579 ======================= Grid point 46 (22/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( 0.326 15.510 0.000) 15.513 1.270 ( 10.668 15.874 0.000) 19.126 1.869 ( -0.136 -0.156 -0.000) 0.207 1.980 ( 0.989 2.706 0.000) 2.881 2.014 ( 3.340 2.247 -0.000) 4.025 2.117 ( 5.574 3.596 -0.000) 6.633 5.473 ( 21.568 5.913 -0.000) 22.364 5.840 ( 6.324 21.614 0.000) 22.520 6.178 ( 8.712 11.205 0.000) 14.194 17.115 ( 10.564 22.731 0.000) 25.066 17.673 ( -10.723 -16.923 -0.000) 20.035 18.375 ( -17.242 -0.786 0.000) 17.260 18.741 ( -22.828 3.474 0.000) 23.091 20.138 ( 17.023 15.732 0.000) 23.180 21.886 ( 22.707 1.876 -0.000) 22.784 23.335 ( -3.750 16.783 0.000) 17.197 24.519 ( -13.632 -11.916 0.000) 18.106 25.911 ( -4.616 -44.586 -0.000) 44.825 26.727 ( -40.508 -3.286 0.000) 40.641 29.693 ( -2.984 -2.641 -0.000) 3.985 32.839 ( 19.756 16.738 -0.000) 25.893 ======================= Grid point 47 (23/98) ======================= q-point: ( 0.04 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 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.701 ( 1.072 1.389 -0.062) 1.756 1.844 ( 0.221 -0.824 -0.781) 1.157 1.984 ( 1.486 2.174 0.928) 2.792 1.992 ( 1.022 1.113 0.220) 1.527 2.166 ( 1.917 0.523 0.649) 2.090 2.207 ( -4.527 0.613 -1.068) 4.691 6.195 ( -0.067 25.648 0.005) 25.648 6.746 ( -0.097 8.508 -0.189) 8.511 6.798 ( 0.018 10.543 0.012) 10.543 16.977 ( -2.394 -12.104 0.186) 12.340 17.940 ( 0.706 -27.367 -0.716) 27.386 18.064 ( 1.237 -41.435 0.556) 41.457 18.359 ( 0.628 18.021 0.150) 18.033 20.627 ( 0.597 -10.708 -0.021) 10.724 22.210 ( 0.614 16.335 -0.694) 16.361 23.060 ( -20.662 -16.837 17.556) 31.916 23.505 ( 9.021 -21.111 -8.756) 24.571 24.132 ( 4.465 -20.085 -7.110) 21.769 25.848 ( 1.354 -43.144 -2.578) 43.243 29.667 ( 1.907 -5.561 1.927) 6.187 33.645 ( 0.770 14.344 -0.120) 14.365 ======================= Grid point 49 (24/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.442 ( 2.080 9.991 0.000) 10.205 1.696 ( 5.858 9.271 0.000) 10.967 1.881 ( 1.587 1.075 -0.000) 1.917 1.908 ( -2.038 -1.045 0.000) 2.290 2.126 ( 3.670 1.769 -0.000) 4.075 2.319 ( 3.076 1.542 -0.000) 3.441 6.054 ( 23.358 6.841 -0.000) 24.339 6.381 ( 8.473 17.481 0.000) 19.426 6.581 ( 10.568 9.784 0.000) 14.402 17.158 ( -14.063 -9.084 0.000) 16.741 17.802 ( 10.424 17.772 0.000) 20.603 18.008 ( -10.737 0.375 0.000) 10.743 18.216 ( -26.643 -8.209 0.000) 27.879 20.516 ( 0.079 3.519 0.000) 3.520 22.293 ( 17.296 -1.518 -0.000) 17.362 23.355 ( -15.595 5.716 0.000) 16.610 23.813 ( -23.042 -19.958 0.000) 30.484 24.988 ( -6.261 -40.748 -0.000) 41.227 25.841 ( -43.255 0.242 0.000) 43.256 29.588 ( -3.468 -1.458 0.000) 3.762 33.442 ( 15.140 9.772 -0.000) 18.020 ======================= Grid point 50 (25/98) ======================= q-point: ( 0.04 -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 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.757 ( -1.300 4.518 -3.791) 6.039 1.846 ( 1.256 -0.912 -1.559) 2.200 1.936 ( -2.845 -2.444 -0.703) 3.816 2.043 ( -1.212 2.450 -0.603) 2.799 2.111 ( -2.868 1.526 3.565) 4.823 2.239 ( 0.966 0.451 1.562) 1.891 6.608 ( -4.767 19.999 -0.045) 20.559 6.806 ( -10.129 7.605 0.182) 12.667 6.953 ( -6.077 10.600 -0.181) 12.220 16.616 ( -3.051 -13.618 4.794) 14.756 17.491 ( 18.353 -29.115 -3.678) 34.613 17.609 ( 5.386 -16.079 -1.079) 16.992 18.668 ( -12.805 23.836 -0.071) 27.058 20.265 ( 1.483 -19.743 1.194) 19.835 22.486 ( -0.096 9.382 4.200) 10.280 22.643 ( -6.816 0.697 12.289) 14.070 23.220 ( 9.190 -21.492 -1.084) 23.399 24.025 ( 28.779 -27.531 -3.267) 39.961 25.165 ( 6.327 -28.924 -9.570) 31.116 29.617 ( 4.074 -5.403 -0.076) 6.768 33.851 ( -3.182 8.645 -0.837) 9.250 ======================= Grid point 52 (26/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.633 ( 1.760 5.670 0.000) 5.937 1.836 ( 0.437 2.023 0.000) 2.070 1.896 ( 0.378 1.305 0.000) 1.359 1.995 ( 3.080 2.644 -0.000) 4.059 2.219 ( 2.772 1.038 -0.000) 2.961 2.299 ( -1.763 -3.908 -0.000) 4.287 6.605 ( 19.422 4.999 -0.000) 20.055 6.818 ( 7.991 9.545 0.000) 12.448 6.953 ( 10.654 6.173 -0.000) 12.313 16.797 ( -11.829 -2.003 0.000) 11.997 17.370 ( -32.230 -15.900 0.000) 35.939 17.554 ( -15.188 -3.208 0.000) 15.523 18.658 ( 26.087 15.190 -0.000) 30.187 20.281 ( -20.053 -4.290 0.000) 20.507 22.512 ( 10.524 -3.043 -0.000) 10.955 23.004 ( -14.914 -19.912 -0.000) 24.877 23.070 ( -17.762 2.040 0.000) 17.879 24.009 ( -25.508 -25.938 -0.000) 36.379 25.156 ( -25.789 0.579 0.000) 25.795 29.503 ( -3.491 -0.137 0.000) 3.494 33.825 ( 9.504 4.714 -0.000) 10.609 ======================= Grid point 55 (27/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.735 ( -0.560 3.351 0.000) 3.397 1.869 ( -0.137 1.143 0.000) 1.151 1.962 ( 3.032 1.471 -0.000) 3.370 2.052 ( 0.803 -0.083 -0.000) 0.807 2.150 ( -2.785 -4.798 -0.000) 5.548 2.270 ( 1.386 -0.073 -0.000) 1.388 6.964 ( 10.606 0.509 -0.000) 10.618 7.039 ( 5.107 -0.650 -0.000) 5.148 7.203 ( 7.225 0.063 -0.000) 7.226 16.459 ( -11.291 -10.814 -0.000) 15.634 16.720 ( -18.030 9.610 0.000) 20.431 17.286 ( -8.724 1.189 0.000) 8.805 19.334 ( 24.745 -3.970 -0.000) 25.061 19.820 ( -17.583 3.205 0.000) 17.872 22.558 ( -1.431 -8.155 -0.000) 8.280 22.640 ( 4.211 2.479 -0.000) 4.886 22.807 ( -10.556 -0.113 0.000) 10.557 23.130 ( -30.745 0.073 0.000) 30.745 24.843 ( -10.253 2.799 0.000) 10.628 29.452 ( -2.716 1.348 0.000) 3.032 34.009 ( 4.194 0.412 -0.000) 4.214 ======================= Grid point 57 (28/98) ======================= q-point: ( 0.04 -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 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.742 ( -2.258 -0.894 0.248) 2.442 1.828 ( 0.180 -5.154 -2.772) 5.855 1.897 ( 2.358 -0.485 0.585) 2.477 1.913 ( 0.445 3.341 2.446) 4.164 2.034 ( 4.713 3.693 0.221) 5.991 2.328 ( -3.636 0.599 -0.564) 3.728 5.269 ( 16.073 -0.042 -0.002) 16.073 6.479 ( 3.883 -0.032 0.411) 3.905 6.504 ( 3.907 -0.056 -0.264) 3.917 17.321 ( -4.724 -0.231 0.100) 4.730 17.953 ( 3.941 -0.703 -0.455) 4.028 19.102 ( -30.252 1.038 0.458) 30.273 19.812 ( -42.144 0.515 -0.173) 42.147 20.334 ( 20.714 0.565 -0.061) 20.721 21.305 ( 29.683 1.396 0.169) 29.717 23.630 ( -6.616 -24.296 -18.581) 31.294 24.297 ( -15.356 12.474 14.331) 24.429 24.876 ( -13.446 3.262 5.503) 14.890 27.312 ( -23.890 0.234 0.231) 23.893 29.854 ( -3.002 3.008 -2.106) 4.743 33.021 ( 12.756 1.384 0.258) 12.833 ======================= Grid point 60 (29/98) ======================= q-point: ( 0.04 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 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.652 ( -0.213 -4.727 0.806) 4.800 1.769 ( 4.328 -5.657 -1.566) 7.293 1.935 ( 2.776 -0.930 -0.433) 2.960 1.958 ( 2.061 -1.427 2.782) 3.745 2.128 ( -1.295 -1.402 2.416) 3.079 2.235 ( -1.908 0.500 -1.898) 2.737 5.655 ( 24.460 -2.948 -0.107) 24.637 6.495 ( 6.743 -9.663 0.033) 11.783 6.555 ( 7.884 -5.835 0.039) 9.809 17.187 ( -11.203 1.443 -1.366) 11.377 17.925 ( 8.260 -13.668 -1.533) 16.044 18.536 ( -26.369 1.161 2.875) 26.550 18.936 ( -41.831 -1.388 0.725) 41.861 20.593 ( 8.776 -5.915 0.947) 10.626 21.861 ( 22.786 2.026 2.303) 22.992 22.893 ( -12.145 -25.437 -29.927) 41.111 24.172 ( -21.890 11.086 6.123) 25.290 24.787 ( -15.132 21.432 11.250) 28.546 26.696 ( -38.478 1.324 1.755) 38.540 29.858 ( -5.865 6.115 1.865) 8.675 33.323 ( 16.696 -1.854 1.966) 16.913 ======================= Grid point 63 (30/98) ======================= q-point: ( 0.04 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 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.584 ( 4.854 -6.673 4.772) 9.532 1.738 ( 5.904 -7.757 0.906) 9.790 1.913 ( 0.771 -2.994 0.862) 3.210 1.988 ( 2.154 0.144 0.499) 2.215 2.039 ( -1.466 -1.659 -0.747) 2.337 2.255 ( 0.650 0.215 -2.338) 2.437 6.050 ( 23.701 -6.716 -0.096) 24.634 6.366 ( 8.191 -17.822 -0.263) 19.615 6.586 ( 10.371 -9.459 0.280) 14.040 16.946 ( -16.901 6.010 -4.832) 18.577 17.790 ( 7.693 -13.492 -0.520) 15.540 18.218 ( -8.131 1.475 4.983) 9.650 18.329 ( -24.450 8.979 2.790) 26.196 20.460 ( -2.962 -7.276 -2.631) 8.285 22.217 ( 13.943 -5.172 -10.547) 18.231 22.421 ( 4.012 -12.344 -16.603) 21.075 23.955 ( -23.920 16.237 2.643) 29.031 25.136 ( -13.812 39.178 5.965) 41.968 25.942 ( -38.755 3.044 6.184) 39.363 29.862 ( -7.721 7.803 3.780) 11.610 33.543 ( 12.940 -6.625 2.849) 14.814 ======================= Grid point 68 (31/98) ======================= q-point: ( 0.04 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 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( 5.689 -13.752 7.468) 16.651 0.923 ( -2.291 -19.185 7.103) 20.586 1.479 ( 16.122 -18.997 0.930) 24.933 1.867 ( 2.059 -0.755 -0.791) 2.331 1.903 ( 0.246 -2.029 -0.301) 2.066 2.217 ( -2.557 3.439 -0.520) 4.316 5.023 ( 13.420 -3.777 0.072) 13.942 5.321 ( 2.876 -20.412 -0.228) 20.615 5.872 ( 4.145 -7.760 3.223) 9.369 16.553 ( 5.624 -19.775 1.338) 20.603 18.134 ( -4.173 19.120 -3.442) 19.870 18.722 ( -12.984 -2.592 4.121) 13.867 18.950 ( -14.160 -14.916 -0.566) 20.575 19.373 ( 18.852 -21.064 -0.359) 28.271 21.304 ( 26.845 -13.647 -25.494) 39.457 21.730 ( 15.290 -52.036 -57.498) 79.041 24.979 ( -5.691 11.913 8.630) 15.773 26.811 ( -4.286 40.172 -5.330) 40.750 27.450 ( -24.675 3.327 0.027) 24.898 30.370 ( -10.535 19.803 29.386) 36.968 32.193 ( 16.815 -21.209 12.834) 29.955 ======================= Grid point 73 (32/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.614 ( -19.649 0.000 0.000) 19.649 1.014 ( -21.975 0.000 0.000) 21.975 1.174 ( -26.429 0.000 0.000) 26.429 1.864 ( -0.748 0.000 0.000) 0.748 1.904 ( -1.908 0.000 0.000) 1.908 2.255 ( 5.921 -0.000 -0.000) 5.921 4.881 ( -3.522 0.000 0.000) 3.522 5.297 ( -20.238 0.000 0.000) 20.238 5.775 ( -10.106 0.000 0.000) 10.106 16.508 ( -21.285 0.000 0.000) 21.285 18.200 ( 19.048 -0.000 -0.000) 19.048 18.985 ( -13.541 0.000 0.000) 13.541 18.986 ( -13.033 0.000 0.000) 13.033 19.153 ( -20.828 0.000 0.000) 20.828 21.205 ( 2.679 -0.000 -0.000) 2.679 22.896 ( -24.169 0.000 0.000) 24.169 24.791 ( 1.194 -0.000 -0.000) 1.194 27.084 ( 52.081 -0.000 -0.000) 52.081 27.701 ( 2.776 -0.000 -0.000) 2.776 29.821 ( 3.185 -0.000 -0.000) 3.185 31.816 ( -28.165 0.000 0.000) 28.165 ======================= Grid point 74 (33/98) ======================= q-point: ( 0.08 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 0.00e+00 0.00e+00 Number of triplets: 241 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.761 ( 12.840 0.000 10.581) 16.638 1.047 ( 21.144 -0.000 2.679) 21.313 1.229 ( 24.027 -0.000 4.147) 24.382 1.844 ( 0.976 -0.000 -1.684) 1.947 1.903 ( 1.684 -0.000 0.230) 1.699 2.245 ( -3.650 -0.000 -1.113) 3.816 4.883 ( 3.441 -0.000 0.160) 3.445 5.294 ( 20.247 -0.000 -0.185) 20.248 5.832 ( 7.107 0.000 3.940) 8.126 16.509 ( 20.817 -0.000 -0.024) 20.817 18.163 ( -18.528 0.000 -2.724) 18.727 18.996 ( 12.020 -0.000 1.150) 12.075 19.014 ( 17.944 -0.000 1.591) 18.015 19.168 ( 19.014 -0.000 0.925) 19.036 20.980 ( 29.963 -0.000 -43.448) 52.778 21.563 ( 52.079 -0.000 -50.286) 72.394 25.035 ( -13.543 0.000 10.250) 16.984 26.856 ( -41.023 0.000 -7.693) 41.738 27.709 ( -2.816 0.000 0.586) 2.876 30.488 ( -25.379 0.000 31.342) 40.329 32.008 ( 21.857 0.000 14.883) 26.443 ======================= Grid point 75 (34/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 241 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.758 ( 2.247 0.000 0.589) 2.323 1.866 ( 7.414 -0.000 -3.475) 8.188 1.871 ( 0.322 -0.000 0.003) 0.322 1.888 ( -0.432 0.000 -0.002) 0.432 1.975 ( -9.428 0.000 3.814) 10.170 2.368 ( -1.151 -0.000 -0.757) 1.378 5.103 ( 0.022 -0.000 -0.001) 0.022 6.441 ( 0.027 0.000 0.408) 0.408 6.465 ( 0.065 -0.000 -0.264) 0.272 17.368 ( -0.024 -0.000 -0.006) 0.025 17.915 ( 0.723 -0.000 -0.252) 0.765 19.535 ( -0.886 0.000 0.452) 0.995 19.993 ( -0.340 -0.000 -0.089) 0.351 20.470 ( 0.099 -0.000 -0.215) 0.236 20.772 ( -2.155 0.000 0.067) 2.156 23.692 ( 22.044 -0.000 -16.391) 27.470 24.456 ( -10.793 0.000 12.004) 16.143 25.015 ( -2.583 0.000 5.976) 6.511 27.556 ( -0.133 0.000 0.003) 0.133 29.885 ( -3.208 -0.000 -2.172) 3.874 32.886 ( -1.495 0.000 0.303) 1.526 ======================= Grid point 80 (35/98) ======================= q-point: ( 0.08 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 0.00e+00 0.00e+00 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.463 ( 11.820 -0.551 1.154) 11.889 1.597 ( 12.794 4.844 1.717) 13.788 1.871 ( 1.270 1.016 0.424) 1.681 1.960 ( -1.461 0.451 -0.662) 1.666 2.054 ( 1.297 0.097 1.197) 1.768 2.229 ( 3.673 4.823 0.278) 6.069 5.580 ( 4.944 23.355 -0.157) 23.873 6.228 ( 17.539 6.417 -0.334) 18.679 6.395 ( 9.807 8.140 0.206) 12.746 17.337 ( -7.036 -10.095 -3.910) 12.911 17.598 ( 19.311 7.966 0.875) 20.907 18.445 ( 1.476 -23.553 3.759) 23.897 18.848 ( 4.004 -34.274 1.820) 34.555 20.398 ( 11.141 11.516 0.348) 16.027 21.867 ( -1.742 24.868 -0.079) 24.929 23.240 ( 21.382 -10.176 -33.893) 41.346 24.304 ( -14.336 -18.959 4.064) 24.114 25.133 ( -36.031 -6.216 5.508) 36.976 26.689 ( -1.333 -40.020 0.700) 40.048 29.817 ( -4.708 -5.156 10.804) 12.864 33.150 ( 8.900 17.792 3.741) 20.243 ======================= Grid point 82 (36/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.092 ( 6.901 19.574 0.000) 20.755 1.249 ( -8.228 18.873 0.000) 20.589 1.822 ( 11.937 15.759 0.000) 19.770 1.873 ( -0.282 0.052 0.000) 0.287 1.956 ( 2.367 1.355 -0.000) 2.727 2.112 ( -2.155 -5.294 -0.000) 5.715 5.105 ( 14.364 4.423 -0.000) 15.030 5.746 ( 3.198 21.443 0.000) 21.680 6.044 ( 4.757 11.721 0.000) 12.650 16.992 ( 2.668 24.848 0.000) 24.991 17.808 ( -3.587 -17.266 -0.000) 17.634 18.777 ( -23.009 7.358 0.000) 24.157 19.264 ( -27.242 15.875 0.000) 31.530 19.744 ( 22.495 17.806 -0.000) 28.689 21.391 ( 25.209 -3.739 -0.000) 25.485 23.405 ( -2.819 25.864 0.000) 26.018 24.705 ( -5.423 -5.839 -0.000) 7.969 26.021 ( -5.646 -46.422 -0.000) 46.764 27.388 ( -24.949 -3.013 0.000) 25.131 29.742 ( -1.859 -2.614 -0.000) 3.208 32.468 ( 15.984 18.855 0.000) 24.718 ======================= Grid point 83 (37/98) ======================= q-point: ( 0.08 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 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.633 ( 5.794 0.912 1.532) 6.062 1.832 ( 2.269 0.266 0.221) 2.295 1.937 ( 3.112 -1.452 1.781) 3.868 1.941 ( 2.491 3.747 1.607) 4.778 2.130 ( 1.421 3.240 -1.404) 3.806 2.286 ( -2.613 0.511 -1.965) 3.309 6.158 ( 3.758 25.121 -0.089) 25.401 6.650 ( 9.788 8.338 -0.282) 12.861 6.738 ( 5.835 10.567 -0.005) 12.071 17.002 ( -1.234 -13.269 -3.411) 13.756 17.934 ( 0.779 -21.660 0.352) 21.677 18.106 ( -5.121 -36.990 1.924) 37.392 18.242 ( 10.362 14.934 1.958) 18.282 20.580 ( 3.436 -8.220 0.362) 8.917 22.233 ( -2.796 17.277 -0.050) 17.502 23.237 ( 7.681 -18.296 -17.614) 26.533 23.545 ( -16.215 -21.410 8.249) 28.095 24.324 ( -24.279 -14.219 0.121) 28.137 25.834 ( 0.089 -43.689 -0.433) 43.692 29.660 ( -1.192 -5.132 5.036) 7.289 33.598 ( 4.133 14.506 1.126) 15.126 ======================= Grid point 84 (38/98) ======================= q-point: ( 0.08 -0.42 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 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.309 ( -7.895 7.895 -4.476) 12.029 1.515 ( -10.469 10.469 -1.984) 14.938 1.868 ( -0.924 0.924 0.109) 1.311 1.975 ( 2.207 -2.207 -2.412) 3.944 2.046 ( -2.929 2.929 2.775) 4.985 2.245 ( -4.587 4.587 0.248) 6.491 5.868 ( -14.714 14.714 -0.059) 20.809 6.017 ( -15.001 15.001 0.618) 21.224 6.377 ( -10.507 10.507 -0.326) 14.862 17.279 ( 8.084 -8.084 6.141) 12.977 17.472 ( -11.120 11.120 -1.438) 15.792 18.186 ( 9.302 -9.302 -5.722) 14.346 18.446 ( 11.787 -11.787 -3.080) 16.952 20.375 ( -9.246 9.246 2.063) 13.237 22.215 ( -10.419 10.419 0.472) 14.743 22.844 ( -7.260 7.260 35.172) 36.640 24.238 ( 18.716 -18.716 -3.240) 26.666 25.859 ( 18.205 -18.205 -4.110) 26.072 25.890 ( 28.884 -28.884 -1.076) 40.863 29.813 ( 6.130 -6.130 -12.151) 14.927 33.248 ( -14.380 14.380 -4.401) 20.807 ======================= Grid point 85 (39/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 292 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.453 ( -3.330 12.988 0.000) 13.408 1.572 ( 6.316 14.393 0.000) 15.718 1.865 ( 0.195 -0.198 -0.000) 0.278 1.962 ( -3.180 -1.715 0.000) 3.613 2.046 ( 4.270 0.852 -0.000) 4.355 2.225 ( 6.406 4.761 -0.000) 7.981 5.582 ( 23.380 4.940 -0.000) 23.896 6.233 ( 6.436 17.523 0.000) 18.667 6.392 ( 8.245 10.013 0.000) 12.971 17.398 ( -9.467 -10.595 -0.000) 14.209 17.573 ( 8.670 22.519 0.000) 24.131 18.399 ( -24.538 2.561 0.000) 24.671 18.824 ( -35.008 4.299 0.000) 35.271 20.394 ( 12.329 10.383 -0.000) 16.118 21.868 ( 25.527 -2.578 -0.000) 25.657 23.658 ( -14.157 15.116 0.000) 20.710 24.245 ( -19.143 -17.012 -0.000) 25.610 25.096 ( -6.253 -35.481 -0.000) 36.027 26.687 ( -40.097 -1.028 0.000) 40.110 29.656 ( -3.253 -0.856 0.000) 3.363 33.105 ( 18.463 10.420 -0.000) 21.200 ======================= Grid point 86 (40/98) ======================= q-point: ( 0.08 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 0.00e+00 0.00e+00 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.742 ( 2.514 2.253 0.594) 3.428 1.831 ( 0.131 -0.153 -1.801) 1.812 1.957 ( 1.131 -2.528 1.015) 2.949 2.046 ( 0.772 2.522 1.115) 2.864 2.180 ( -3.196 0.745 -0.961) 3.419 2.228 ( -0.417 0.947 -0.031) 1.036 6.655 ( 0.027 20.320 0.025) 20.321 6.910 ( -0.159 7.711 -0.097) 7.713 7.015 ( 0.036 10.916 -0.119) 10.917 16.727 ( -4.676 -12.663 0.926) 13.530 17.237 ( 3.714 -35.857 -1.206) 36.069 17.547 ( 0.926 -17.742 0.209) 17.767 18.804 ( -0.338 26.475 0.269) 26.479 20.260 ( 0.124 -23.936 -0.018) 23.936 22.471 ( 0.018 10.439 -0.500) 10.451 22.823 ( -11.350 -7.224 12.571) 18.413 23.102 ( 4.012 -18.887 -2.421) 19.460 23.697 ( 1.928 -26.013 -4.854) 26.532 25.083 ( 2.304 -31.754 -6.412) 32.477 29.564 ( 1.287 -4.699 1.943) 5.245 33.877 ( 0.458 9.162 -0.088) 9.174 ======================= Grid point 88 (41/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.615 ( -0.137 6.926 0.000) 6.927 1.830 ( 0.221 3.722 0.000) 3.729 1.910 ( -1.705 1.440 0.000) 2.232 1.924 ( 3.858 3.604 0.000) 5.279 2.148 ( 4.419 0.572 -0.000) 4.456 2.309 ( 0.688 -2.552 -0.000) 2.644 6.159 ( 25.069 3.713 -0.000) 25.342 6.654 ( 8.310 9.759 0.000) 12.817 6.738 ( 10.643 5.809 -0.000) 12.125 17.045 ( -12.286 -3.417 0.000) 12.752 17.931 ( -22.704 1.274 0.000) 22.739 18.079 ( -39.460 -5.074 0.000) 39.785 18.217 ( 17.725 12.823 -0.000) 21.877 20.574 ( -7.711 3.074 0.000) 8.301 22.235 ( 17.543 -2.738 -0.000) 17.755 23.368 ( -21.502 -26.508 -0.000) 34.132 23.478 ( -22.582 6.203 0.000) 23.419 24.370 ( -13.627 -19.246 -0.000) 23.582 25.859 ( -42.094 1.483 0.000) 42.120 29.582 ( -4.381 0.994 0.000) 4.492 33.585 ( 14.809 4.981 -0.000) 15.625 ======================= Grid point 89 (42/98) ======================= q-point: ( 0.08 -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 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.811 ( 1.784 -1.784 0.657) 2.607 1.839 ( -2.464 2.464 -5.974) 6.916 1.900 ( 0.792 -0.792 0.620) 1.280 2.082 ( -1.266 1.266 -0.358) 1.826 2.138 ( -1.386 1.386 4.866) 5.246 2.246 ( -0.233 0.233 -0.622) 0.703 6.910 ( -8.799 8.799 -0.625) 12.459 6.936 ( -6.758 6.758 0.697) 9.582 7.131 ( -6.783 6.783 -0.207) 9.595 16.440 ( 3.138 -3.138 4.997) 6.683 16.984 ( 21.705 -21.705 -4.171) 30.977 17.372 ( 8.169 -8.169 -0.812) 11.581 19.125 ( -19.481 19.481 1.050) 27.570 19.929 ( 11.850 -11.850 -0.119) 16.759 22.613 ( -3.274 3.274 11.228) 12.145 22.676 ( -2.013 2.013 -1.117) 3.059 22.899 ( 10.118 -10.118 2.235) 14.482 23.433 ( 28.153 -28.153 -0.093) 39.815 24.782 ( 11.391 -11.391 -11.858) 20.003 29.530 ( 3.340 -3.340 0.941) 4.816 33.973 ( -3.830 3.830 -0.413) 5.432 ======================= Grid point 91 (43/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 292 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.733 ( 1.138 4.363 0.000) 4.509 1.871 ( 0.069 1.461 0.000) 1.463 1.930 ( -0.285 1.812 0.000) 1.835 2.027 ( 1.726 0.522 -0.000) 1.804 2.197 ( -1.803 -6.214 -0.000) 6.470 2.228 ( 2.891 -0.072 -0.000) 2.892 6.654 ( 20.274 0.055 -0.000) 20.274 6.911 ( 7.693 -0.323 -0.000) 7.700 7.017 ( 10.998 0.078 -0.000) 10.998 16.710 ( -13.621 -8.771 0.000) 16.201 17.259 ( -35.430 6.843 0.000) 36.085 17.543 ( -17.302 1.861 0.000) 17.402 18.798 ( 26.568 -0.691 -0.000) 26.577 20.260 ( -23.931 0.195 0.000) 23.931 22.492 ( 10.520 1.831 -0.000) 10.678 22.618 ( -5.557 -17.421 -0.000) 18.286 23.125 ( -20.897 3.251 0.000) 21.148 23.770 ( -29.937 2.139 0.000) 30.013 25.203 ( -27.551 4.008 0.000) 27.841 29.527 ( -4.738 2.650 0.000) 5.429 33.879 ( 9.141 0.915 -0.000) 9.186 ======================= Grid point 94 (44/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.806 ( -3.402 3.402 0.000) 4.811 1.889 ( -0.705 0.705 0.000) 0.998 1.950 ( 2.894 -2.894 -0.000) 4.092 2.041 ( 0.952 -0.952 -0.000) 1.346 2.085 ( 1.147 -1.147 -0.000) 1.622 2.255 ( 1.381 -1.381 -0.000) 1.953 6.918 ( 8.915 -8.915 -0.000) 12.607 6.927 ( 6.692 -6.692 -0.000) 9.463 7.134 ( 6.788 -6.788 -0.000) 9.600 16.377 ( -2.878 2.878 0.000) 4.070 17.036 ( -21.584 21.584 0.000) 30.524 17.382 ( -8.589 8.589 0.000) 12.147 19.111 ( 18.774 -18.774 -0.000) 26.550 19.927 ( -10.363 10.363 0.000) 14.655 22.442 ( 4.961 -4.961 -0.000) 7.016 22.690 ( 2.264 -2.264 -0.000) 3.201 22.871 ( -11.355 11.355 0.000) 16.058 23.434 ( -28.285 28.285 0.000) 40.001 24.973 ( -10.975 10.975 0.000) 15.521 29.506 ( -4.036 4.036 0.000) 5.708 33.978 ( 3.590 -3.590 -0.000) 5.077 ======================= Grid point 97 (45/98) ======================= q-point: ( 0.08 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 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.669 ( 0.806 -9.869 -1.301) 9.987 1.707 ( -0.595 -3.106 -1.459) 3.483 1.882 ( 2.432 -1.171 -0.487) 2.742 1.904 ( 3.166 -2.902 0.895) 4.387 2.133 ( 0.225 4.594 3.872) 6.012 2.296 ( -3.225 -3.785 0.454) 4.994 5.246 ( 15.769 -2.229 -0.059) 15.926 6.391 ( 3.705 -9.361 0.069) 10.068 6.436 ( 4.077 -6.048 0.002) 7.294 17.352 ( -5.607 3.469 -0.300) 6.600 17.803 ( 3.960 -13.727 -1.285) 14.345 19.095 ( -29.091 -1.837 1.897) 29.210 19.762 ( -40.803 -5.856 0.414) 41.223 20.283 ( 21.041 -5.797 0.809) 21.840 21.346 ( 29.137 2.653 2.668) 29.379 23.105 ( -8.178 -29.568 -30.840) 43.500 24.519 ( -12.610 9.343 7.471) 17.382 25.040 ( -9.724 14.328 10.890) 20.456 27.326 ( -23.838 1.208 0.554) 23.875 29.954 ( -3.612 7.179 2.459) 8.404 33.019 ( 12.663 -1.707 2.490) 13.018 ======================= Grid point 100 (46/98) ======================= q-point: ( 0.08 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 0.00e+00 0.00e+00 Number of triplets: 434 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.513 ( 2.624 -9.126 3.093) 9.987 1.624 ( 4.595 -9.402 0.150) 10.466 1.881 ( 2.605 -4.044 0.449) 4.832 1.929 ( 3.250 -0.921 -1.668) 3.767 2.099 ( -3.790 -1.738 2.228) 4.727 2.234 ( 1.328 -0.912 0.116) 1.615 5.576 ( 23.306 -4.940 -0.143) 23.824 6.221 ( 6.378 -17.661 -0.192) 18.778 6.402 ( 7.960 -9.312 0.389) 12.257 17.261 ( -13.473 6.305 -2.346) 15.059 17.593 ( 8.923 -18.613 -0.966) 20.664 18.544 ( -21.894 0.002 4.054) 22.266 18.888 ( -32.689 -3.386 1.377) 32.893 20.406 ( 9.247 -13.028 0.197) 15.977 21.866 ( 21.502 -2.935 0.150) 21.702 22.392 ( -0.952 -25.700 -33.158) 41.963 24.390 ( -19.153 11.923 2.964) 22.754 25.334 ( -7.627 32.841 9.508) 35.030 26.727 ( -38.166 1.781 2.202) 38.270 30.014 ( -7.451 9.749 5.320) 13.374 33.249 ( 16.343 -5.938 4.041) 17.852 ======================= Grid point 103 (47/98) ======================= q-point: ( 0.08 0.58 -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 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.434 ( 7.772 -7.772 5.610) 12.341 1.568 ( 8.912 -8.912 2.259) 12.804 1.864 ( 2.250 -2.250 -0.248) 3.192 1.963 ( 2.681 -2.681 -4.003) 5.514 2.036 ( -0.971 0.971 2.495) 2.848 2.238 ( 1.754 -1.754 -0.315) 2.501 5.870 ( 14.721 -14.721 0.059) 20.818 6.003 ( 14.982 -14.982 -0.482) 21.193 6.388 ( 10.060 -10.060 0.549) 14.238 17.155 ( -13.882 13.882 -4.212) 20.080 17.487 ( 14.841 -14.841 0.160) 20.989 18.322 ( -8.733 8.733 5.084) 13.355 18.521 ( -11.169 11.169 2.880) 16.056 20.301 ( 9.177 -9.177 -4.287) 13.667 21.999 ( 16.501 -16.501 -31.416) 39.135 22.202 ( 10.691 -10.691 -0.498) 15.128 24.311 ( -18.819 18.819 2.680) 26.749 25.917 ( -28.980 28.980 1.074) 40.999 26.032 ( -16.077 16.077 8.883) 24.410 30.038 ( -9.943 9.943 6.219) 15.375 33.361 ( 11.993 -11.993 4.576) 17.567 ======================= Grid point 108 (48/98) ======================= q-point: ( 0.08 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 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.552 ( 10.297 -10.297 6.487) 15.942 0.673 ( 6.379 -6.379 16.571) 18.867 1.073 ( 21.352 -21.352 4.193) 30.486 1.850 ( 1.516 -1.516 -2.209) 3.078 1.866 ( 1.025 -1.025 0.243) 1.469 2.284 ( -3.002 3.002 -2.813) 5.093 4.948 ( 6.929 -6.929 0.290) 9.803 4.995 ( 8.539 -8.539 -0.315) 12.080 5.778 ( 1.405 -1.405 6.123) 6.438 16.256 ( 9.562 -9.562 1.594) 13.617 18.450 ( -9.638 9.638 -3.289) 14.021 18.724 ( 6.494 -6.494 -4.636) 10.287 18.747 ( -4.002 4.002 4.589) 7.287 18.943 ( 21.609 -21.609 -10.181) 32.211 20.220 ( 75.649 -75.649 -104.887) 149.823 21.271 ( 9.519 -9.519 -1.144) 13.510 25.224 ( -11.682 11.682 11.111) 19.910 27.447 ( -16.721 16.721 -8.942) 25.282 27.543 ( -11.492 11.492 0.767) 16.270 30.821 ( -22.186 22.186 29.085) 42.784 31.823 ( 12.081 -12.081 22.376) 28.153 ======================= Grid point 110 (49/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.020 ( -21.154 0.000 0.000) 21.154 1.393 ( -16.458 0.000 0.000) 16.458 1.642 ( -20.928 0.000 0.000) 20.928 1.877 ( -0.518 0.000 0.000) 0.518 1.931 ( -0.648 0.000 0.000) 0.648 2.137 ( 5.773 -0.000 -0.000) 5.773 4.957 ( -4.007 0.000 0.000) 4.007 5.715 ( -21.272 0.000 0.000) 21.272 5.996 ( -11.944 0.000 0.000) 11.944 16.973 ( -24.924 0.000 0.000) 24.924 17.839 ( 16.820 -0.000 -0.000) 16.820 19.195 ( -10.411 0.000 0.000) 10.411 19.333 ( -18.153 0.000 0.000) 18.153 19.600 ( -23.579 0.000 0.000) 23.579 21.079 ( 9.000 -0.000 -0.000) 9.000 23.434 ( -28.597 0.000 0.000) 28.597 24.753 ( 3.211 -0.000 -0.000) 3.211 26.086 ( 47.506 -0.000 -0.000) 47.506 27.644 ( 2.881 -0.000 -0.000) 2.881 29.761 ( 2.632 -0.000 -0.000) 2.632 32.295 ( -20.267 0.000 0.000) 20.267 ======================= Grid point 111 (50/98) ======================= q-point: ( 0.12 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 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( 12.081 0.000 12.417) 17.324 0.600 ( 23.349 -0.000 4.912) 23.860 0.765 ( 18.637 0.000 14.555) 23.647 1.826 ( 0.693 -0.000 -1.966) 2.085 1.860 ( 2.644 -0.000 -0.793) 2.761 2.317 ( -3.520 -0.000 -3.276) 4.808 4.828 ( 1.990 -0.000 0.276) 2.009 4.953 ( 13.415 -0.000 -0.178) 13.416 5.785 ( -4.182 0.000 7.335) 8.443 16.180 ( 11.925 -0.000 0.622) 11.942 18.389 ( 52.721 -0.000 -40.294) 66.356 18.561 ( 13.805 -0.000 -16.989) 21.891 18.757 ( 10.631 -0.000 -1.651) 10.759 18.906 ( 7.918 0.000 3.789) 8.778 19.280 ( 89.361 -0.000 -65.377) 110.723 21.163 ( 8.225 -0.000 -1.546) 8.369 25.358 ( -17.768 0.000 9.757) 20.271 27.528 ( -24.729 -0.000 -7.495) 25.839 27.755 ( -1.720 0.000 0.632) 1.832 31.027 ( -14.451 0.000 15.824) 21.430 31.785 ( -17.169 0.000 30.943) 35.387 ======================= Grid point 112 (51/98) ======================= q-point: ( 0.12 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 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.645 ( 10.327 -0.000 -2.290) 10.578 1.747 ( 3.033 -0.000 -1.769) 3.511 1.841 ( 4.001 -0.000 0.657) 4.055 1.870 ( 1.110 -0.000 -0.492) 1.214 2.130 ( -5.955 0.000 4.596) 7.523 2.332 ( 4.700 0.000 1.180) 4.846 5.083 ( 1.936 -0.000 -0.029) 1.937 6.354 ( 9.257 -0.000 0.074) 9.257 6.396 ( 6.128 -0.000 -0.004) 6.128 17.407 ( -4.060 0.000 -0.083) 4.060 17.765 ( 13.953 -0.000 -1.168) 14.002 19.527 ( 1.966 0.000 1.708) 2.604 19.929 ( 6.687 -0.000 0.500) 6.706 20.351 ( 11.690 -0.000 -0.408) 11.697 20.876 ( -7.768 0.000 3.564) 8.547 23.188 ( 30.093 -0.000 -30.608) 42.923 24.646 ( -7.875 0.000 7.733) 11.036 25.140 ( -11.337 0.000 10.504) 15.455 27.571 ( -1.323 0.000 0.205) 1.339 29.991 ( -7.633 0.000 2.676) 8.088 32.884 ( 1.757 0.000 2.714) 3.233 ======================= Grid point 120 (52/98) ======================= q-point: ( 0.12 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 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.483 ( 8.923 2.969 3.448) 10.016 1.711 ( 8.980 5.749 1.143) 10.724 1.893 ( 1.796 1.280 0.851) 2.364 1.934 ( -1.607 -1.641 2.224) 3.197 2.097 ( 2.150 3.066 -2.387) 4.441 2.302 ( 1.042 2.374 -1.514) 3.002 6.053 ( 6.799 23.480 -0.103) 24.445 6.375 ( 17.583 8.379 -0.408) 19.482 6.581 ( 9.689 10.490 0.071) 14.280 17.079 ( -7.527 -14.835 -5.880) 17.644 17.801 ( 15.533 8.295 -0.284) 17.611 18.083 ( -0.044 -8.863 5.743) 10.561 18.255 ( -8.366 -25.955 3.053) 27.441 20.505 ( 4.550 -0.573 -1.132) 4.723 22.287 ( -1.316 17.477 -0.652) 17.538 23.037 ( 11.150 -9.641 -26.012) 29.898 23.875 ( -17.499 -23.186 3.979) 29.319 25.006 ( -41.851 -7.672 3.349) 42.680 25.843 ( -0.946 -43.643 1.589) 43.682 29.712 ( -3.997 -5.204 8.363) 10.630 33.474 ( 8.723 14.427 2.608) 17.060 ======================= Grid point 122 (53/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.466 ( 4.058 18.013 0.000) 18.465 1.562 ( -7.022 12.716 0.000) 14.526 1.870 ( -0.643 -0.401 0.000) 0.758 1.967 ( 3.454 -0.269 -0.000) 3.465 2.017 ( -1.157 -4.126 -0.000) 4.285 2.084 ( 6.459 10.777 0.000) 12.564 5.188 ( 15.218 3.809 -0.000) 15.687 6.134 ( 3.479 17.223 0.000) 17.571 6.267 ( 4.381 10.397 0.000) 11.282 17.468 ( 2.639 22.437 0.000) 22.592 17.526 ( -3.870 -11.080 -0.000) 11.737 18.927 ( -28.185 7.253 0.000) 29.103 19.548 ( -36.536 12.334 0.000) 38.562 20.050 ( 21.763 13.054 -0.000) 25.378 21.313 ( 29.662 -3.327 -0.000) 29.848 23.881 ( -8.047 21.658 0.000) 23.105 24.516 ( -8.180 -16.471 -0.000) 18.391 25.241 ( -7.448 -28.935 -0.000) 29.878 27.341 ( -24.634 -1.788 0.000) 24.699 29.709 ( -1.932 -0.548 0.000) 2.009 32.766 ( 14.234 11.667 -0.000) 18.404 ======================= Grid point 123 (54/98) ======================= q-point: ( 0.12 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 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( 4.603 2.589 3.079) 6.114 1.831 ( 0.174 -0.066 -0.064) 0.197 1.913 ( 2.452 -0.690 1.162) 2.800 2.013 ( 2.545 3.266 1.398) 4.370 2.188 ( 1.208 2.493 -2.586) 3.789 2.279 ( -3.132 -1.259 -1.601) 3.736 6.606 ( 4.927 19.641 0.090) 20.250 6.813 ( 9.731 7.863 -0.355) 12.516 6.952 ( 6.142 10.600 -0.067) 12.251 16.737 ( 0.189 -12.448 -4.806) 13.345 17.406 ( -17.176 -30.791 3.054) 35.390 17.575 ( -3.989 -15.834 1.576) 16.404 18.663 ( 14.507 25.242 0.331) 29.116 20.281 ( -3.777 -19.895 -0.182) 20.251 22.510 ( -3.466 10.953 -0.100) 11.489 22.942 ( 2.612 -11.684 -8.379) 14.613 23.147 ( -11.432 -17.609 5.610) 21.731 23.982 ( -29.131 -23.166 -0.848) 37.229 25.073 ( -1.494 -30.038 -2.896) 30.214 29.567 ( -1.533 -4.156 4.005) 5.971 33.833 ( 4.209 9.233 0.653) 10.168 ======================= Grid point 125 (55/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.647 ( -3.188 6.147 0.000) 6.924 1.819 ( 1.402 9.592 0.000) 9.694 1.861 ( 1.834 0.337 -0.000) 1.864 1.951 ( -1.898 1.049 0.000) 2.169 2.049 ( 5.366 -0.186 -0.000) 5.369 2.279 ( 2.046 0.666 -0.000) 2.152 5.659 ( 24.517 2.782 -0.000) 24.674 6.504 ( 6.698 9.601 0.000) 11.707 6.552 ( 7.965 5.862 -0.000) 9.890 17.251 ( -8.377 -4.806 0.000) 9.658 17.944 ( 9.165 13.754 0.000) 16.528 18.454 ( -28.815 2.781 0.000) 28.949 18.898 ( -42.965 3.047 0.000) 43.073 20.556 ( 9.137 6.343 -0.000) 11.123 21.822 ( 24.425 -1.325 -0.000) 24.461 23.774 ( -17.337 -30.843 -0.000) 35.382 23.912 ( -20.348 10.648 0.000) 22.966 24.645 ( -15.628 -9.540 0.000) 18.310 26.680 ( -39.064 0.256 0.000) 39.065 29.666 ( -3.888 1.940 0.000) 4.345 33.258 ( 17.631 5.524 -0.000) 18.476 ======================= Grid point 126 (56/98) ======================= q-point: ( 0.12 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 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.769 ( 2.254 0.480 2.793) 3.621 1.847 ( 0.709 1.594 -2.753) 3.259 1.911 ( -0.678 -1.964 -1.434) 2.525 2.086 ( 0.627 1.678 0.878) 1.995 2.180 ( -2.835 -0.747 2.532) 3.873 2.245 ( 0.427 0.736 -2.035) 2.206 6.968 ( 0.284 10.982 0.198) 10.988 7.035 ( -0.353 4.754 -0.225) 4.773 7.200 ( 0.030 7.190 -0.178) 7.193 16.503 ( -8.054 -9.650 2.973) 12.916 16.676 ( 7.454 -19.529 -2.972) 21.113 17.286 ( 0.591 -8.787 0.028) 8.807 19.338 ( -2.023 24.957 0.223) 25.040 19.817 ( 1.668 -18.070 -0.180) 18.148 22.625 ( -0.389 5.254 0.913) 5.347 22.741 ( -4.724 -2.154 8.990) 10.381 22.804 ( 1.664 -10.644 -0.117) 10.774 23.119 ( 0.153 -28.968 -0.929) 28.984 24.659 ( 1.833 -12.089 -10.391) 16.046 29.490 ( 0.654 -2.677 1.986) 3.397 34.007 ( 0.207 4.202 -0.073) 4.208 ======================= Grid point 128 (57/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.702 ( 1.344 2.149 0.000) 2.535 1.861 ( 1.079 0.080 -0.000) 1.082 1.964 ( -2.431 3.616 0.000) 4.358 1.988 ( 2.047 1.707 -0.000) 2.665 2.158 ( 4.001 0.894 -0.000) 4.100 2.223 ( -1.088 -6.064 -0.000) 6.161 6.195 ( 25.643 -0.134 -0.000) 25.643 6.750 ( 8.339 -0.215 -0.000) 8.342 6.798 ( 10.733 0.058 -0.000) 10.734 16.973 ( -12.577 -4.727 0.000) 13.436 17.955 ( -23.789 0.920 0.000) 23.807 18.053 ( -43.879 2.922 0.000) 43.976 18.356 ( 17.317 1.220 -0.000) 17.360 20.628 ( -10.673 1.205 0.000) 10.741 22.226 ( 16.650 2.096 -0.000) 16.781 22.811 ( -14.228 -27.674 -0.000) 31.117 23.593 ( -25.671 5.836 0.000) 26.326 24.257 ( -20.924 6.610 0.000) 21.944 25.899 ( -40.671 2.607 0.000) 40.754 29.630 ( -5.546 3.926 0.000) 6.795 33.647 ( 14.303 1.536 -0.000) 14.385 ======================= Grid point 131 (58/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.803 ( 4.333 2.523 -0.000) 5.014 1.887 ( 1.224 -0.137 -0.000) 1.231 1.945 ( -3.938 -1.209 0.000) 4.119 2.018 ( 1.342 -1.276 -0.000) 1.852 2.079 ( 0.207 -4.392 -0.000) 4.397 2.220 ( 2.006 -0.584 -0.000) 2.090 6.608 ( 20.131 -4.682 -0.000) 20.668 6.804 ( 7.487 -10.340 -0.000) 12.766 6.956 ( 10.648 -6.039 -0.000) 12.242 16.555 ( -14.189 -4.056 0.000) 14.758 17.540 ( -29.161 18.693 0.000) 34.638 17.620 ( -15.376 5.901 0.000) 16.469 18.668 ( 23.302 -11.769 -0.000) 26.105 20.245 ( -19.759 -0.554 0.000) 19.767 22.351 ( 3.698 -10.646 -0.000) 11.270 22.557 ( 10.192 2.838 -0.000) 10.580 23.229 ( -23.245 9.015 0.000) 24.932 24.066 ( -31.522 26.316 0.000) 41.062 25.316 ( -25.164 7.778 0.000) 26.339 29.606 ( -6.061 5.374 0.000) 8.100 33.862 ( 8.333 -2.664 -0.000) 8.748 ======================= Grid point 138 (59/98) ======================= q-point: ( 0.12 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 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.450 ( 3.453 -11.867 1.371) 12.435 1.608 ( -2.824 -8.043 -0.623) 8.547 1.807 ( 4.860 -5.037 -0.828) 7.048 1.873 ( 2.189 -1.003 -1.417) 2.794 2.169 ( -2.867 -4.503 2.804) 6.030 2.212 ( 0.768 -0.906 2.962) 3.191 5.185 ( 15.042 -3.781 -0.071) 15.510 6.123 ( 3.472 -17.291 -0.188) 17.637 6.282 ( 4.152 -9.285 0.518) 10.185 17.418 ( -0.589 -11.852 -0.042) 11.867 17.500 ( -1.389 -0.602 -2.195) 2.667 19.027 ( -26.305 -4.959 3.018) 26.938 19.576 ( -34.752 -12.946 0.396) 37.087 20.104 ( 20.393 -12.504 1.461) 23.966 21.390 ( 25.736 0.607 4.028) 26.056 22.433 ( -2.387 -39.298 -39.199) 55.557 24.679 ( -9.884 7.968 3.244) 13.104 25.451 ( -4.214 26.914 9.996) 29.018 27.359 ( -24.171 2.082 0.759) 24.273 30.139 ( -4.773 11.657 6.381) 14.120 32.946 ( 12.843 -6.015 5.059) 15.057 ======================= Grid point 141 (60/98) ======================= q-point: ( 0.12 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 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.308 ( 4.726 -11.420 5.086) 13.365 1.410 ( 6.264 -11.339 3.092) 13.318 1.808 ( 3.940 -3.831 -1.746) 5.766 1.903 ( 3.070 -1.743 -3.178) 4.750 2.048 ( 0.100 -3.393 1.705) 3.799 2.205 ( 0.972 -1.689 2.073) 2.845 5.470 ( 21.595 -5.673 -0.084) 22.328 5.826 ( 6.060 -21.721 -0.278) 22.552 6.209 ( 7.745 -9.696 0.952) 12.446 17.169 ( 10.857 -18.661 2.022) 21.684 17.508 ( -13.819 13.653 -4.654) 19.976 18.556 ( -15.147 1.850 4.537) 15.920 18.813 ( -19.615 -3.751 1.652) 20.038 20.087 ( 12.817 -19.090 -2.683) 23.150 21.612 ( 21.867 -27.272 -28.713) 45.237 21.964 ( 13.793 -14.313 -9.056) 21.843 24.649 ( -14.605 14.049 2.802) 20.458 26.034 ( -2.222 37.264 5.781) 37.775 26.768 ( -38.241 2.651 2.061) 38.388 30.241 ( -10.258 13.224 8.093) 18.590 33.078 ( 16.183 -11.572 6.327) 20.877 ======================= Grid point 148 (61/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.424 ( -19.448 0.000 0.000) 19.448 1.661 ( -10.872 0.000 0.000) 10.872 1.883 ( -0.096 0.000 0.000) 0.096 1.925 ( 1.274 -0.000 -0.000) 1.274 1.961 ( -5.948 0.000 0.000) 5.948 2.062 ( -3.580 0.000 0.000) 3.580 5.031 ( -3.396 0.000 0.000) 3.396 6.099 ( -17.094 0.000 0.000) 17.094 6.223 ( -10.572 0.000 0.000) 10.572 17.446 ( -22.084 0.000 0.000) 22.084 17.562 ( 10.987 -0.000 -0.000) 10.987 19.375 ( -7.515 0.000 0.000) 7.515 19.667 ( -15.070 0.000 0.000) 15.070 20.038 ( -20.027 0.000 0.000) 20.027 20.894 ( 8.812 -0.000 -0.000) 8.812 23.962 ( -24.096 0.000 0.000) 24.096 24.590 ( 17.125 -0.000 -0.000) 17.125 25.326 ( 25.481 -0.000 -0.000) 25.481 27.594 ( 2.127 -0.000 -0.000) 2.127 29.728 ( 0.460 -0.000 -0.000) 0.460 32.614 ( -12.440 0.000 0.000) 12.440 ======================= Grid point 149 (62/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 77 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.271 ( -0.000 0.000 11.044) 11.044 0.271 ( -0.000 0.000 11.044) 11.044 0.635 ( -0.000 0.000 26.273) 26.273 1.819 ( 0.000 -0.000 -2.068) 2.068 1.819 ( 0.000 -0.000 -2.068) 2.068 2.363 ( 0.000 -0.000 -3.344) 3.344 4.808 ( -0.000 0.000 0.325) 0.325 4.808 ( -0.000 0.000 0.325) 0.325 5.950 ( 0.000 -0.000 -2.658) 2.658 16.060 ( -0.000 0.000 0.879) 0.879 16.060 ( -0.000 0.000 0.879) 0.879 18.645 ( 0.000 -0.000 -2.111) 2.111 18.645 ( 0.000 -0.000 -2.111) 2.111 18.830 ( -0.000 0.000 4.269) 4.269 18.830 ( -0.000 0.000 4.269) 4.269 21.071 ( 0.000 -0.000 -1.549) 1.549 25.580 ( -0.000 0.000 0.755) 0.755 27.772 ( -0.000 0.000 0.647) 0.647 27.772 ( -0.000 0.000 0.647) 0.647 31.003 ( -0.000 0.000 9.435) 9.435 32.373 ( 0.000 -0.000 -8.386) 8.386 ======================= Grid point 150 (63/98) ======================= q-point: ( 0.17 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 0.00e+00 0.00e+00 Number of triplets: 241 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.412 ( 12.591 -0.000 0.836) 12.618 1.693 ( 3.392 -0.000 -4.094) 5.317 1.705 ( 9.632 -0.000 1.456) 9.742 1.850 ( 1.078 -0.000 -1.154) 1.579 2.195 ( 8.589 0.000 3.603) 9.315 2.209 ( -2.052 0.000 3.500) 4.057 5.030 ( 3.332 -0.000 -0.022) 3.332 6.089 ( 17.143 -0.000 -0.193) 17.145 6.241 ( 9.274 -0.000 0.577) 9.292 17.402 ( 21.920 -0.000 -1.366) 21.963 17.535 ( -9.129 0.000 -0.688) 9.155 19.448 ( 6.242 0.000 2.616) 6.768 19.737 ( 12.608 -0.000 1.651) 12.716 20.029 ( 20.443 -0.000 -0.740) 20.456 21.036 ( -6.956 0.000 5.834) 9.079 22.460 ( 44.812 -0.000 -40.456) 60.372 24.775 ( -6.299 0.000 3.488) 7.200 25.493 ( -24.543 0.000 9.775) 26.418 27.608 ( -2.419 0.000 0.378) 2.448 30.188 ( -12.484 0.000 6.754) 14.194 32.808 ( 6.279 0.000 5.490) 8.340 ======================= Grid point 161 (64/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 235 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.569 ( 5.268 5.268 4.083) 8.496 1.801 ( 3.208 3.208 1.197) 4.692 1.893 ( -0.488 -0.488 0.613) 0.923 1.954 ( 3.028 3.028 1.843) 4.662 2.152 ( 2.389 2.389 -2.835) 4.410 2.318 ( -0.675 -0.675 -2.141) 2.345 6.441 ( 13.770 13.770 0.236) 19.475 6.568 ( 12.421 12.421 -0.660) 17.579 6.788 ( 9.995 9.995 -0.014) 14.135 16.823 ( -9.499 -9.499 -6.323) 14.847 17.706 ( -9.228 -9.228 1.950) 13.195 17.797 ( -21.325 -21.325 3.598) 30.373 18.295 ( 20.175 20.175 2.380) 28.631 20.409 ( -7.602 -7.602 -1.459) 10.849 22.523 ( 5.246 5.246 0.207) 7.421 22.905 ( -2.220 -2.220 -17.279) 17.562 23.449 ( -18.990 -18.990 3.523) 27.086 24.665 ( -32.597 -32.597 0.681) 46.104 25.193 ( -15.326 -15.326 1.159) 21.705 29.621 ( -3.856 -3.856 6.106) 8.187 33.705 ( 8.988 8.988 1.538) 12.804 ======================= Grid point 163 (65/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.736 ( -5.520 4.540 0.000) 7.147 1.784 ( 1.430 13.706 0.000) 13.780 1.854 ( -0.514 -1.406 -0.000) 1.497 1.948 ( 4.605 -1.263 -0.000) 4.775 1.957 ( 1.852 -1.507 -0.000) 2.388 2.249 ( 0.601 5.926 0.000) 5.956 5.248 ( 15.871 2.144 -0.000) 16.016 6.400 ( 3.677 9.418 0.000) 10.110 6.433 ( 4.125 6.060 0.000) 7.331 17.372 ( -3.953 -4.849 -0.000) 6.256 17.827 ( 3.288 12.948 0.000) 13.359 19.045 ( -30.166 4.619 0.000) 30.518 19.734 ( -41.132 6.565 0.000) 41.653 20.251 ( 20.644 7.244 -0.000) 21.878 21.279 ( 30.499 -0.049 -0.000) 30.499 24.006 ( -6.756 -31.779 -0.000) 32.490 24.238 ( -11.968 14.505 0.000) 18.805 24.957 ( -13.818 -3.376 0.000) 14.224 27.318 ( -23.974 -0.612 0.000) 23.982 29.728 ( -2.256 2.602 0.000) 3.443 32.939 ( 13.245 6.298 -0.000) 14.666 ======================= Grid point 164 (66/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.723 ( 2.547 2.547 3.840) 5.265 1.835 ( 0.453 0.453 -1.134) 1.303 1.911 ( 0.275 0.275 -0.519) 0.648 2.063 ( 1.799 1.799 1.331) 2.871 2.226 ( 1.315 1.315 -2.720) 3.295 2.238 ( -2.656 -2.656 -0.054) 3.756 6.895 ( 8.570 8.570 0.614) 12.135 6.954 ( 6.854 6.854 -0.757) 9.723 7.130 ( 6.820 6.820 -0.123) 9.646 16.567 ( -3.800 -3.800 -5.083) 7.397 16.879 ( -22.018 -22.018 4.147) 31.413 17.351 ( -7.236 -7.236 0.915) 10.275 19.151 ( 20.973 20.973 -1.092) 29.680 19.916 ( -13.943 -13.943 0.840) 19.736 22.647 ( 1.494 1.494 1.155) 2.408 22.778 ( -3.299 -3.299 -2.765) 5.423 22.889 ( -8.986 -8.986 4.907) 13.623 23.431 ( -27.904 -27.904 0.109) 39.463 24.714 ( -8.389 -8.389 -7.386) 13.975 29.504 ( -2.057 -2.057 3.011) 4.187 33.964 ( 4.295 4.295 0.259) 6.080 ======================= Grid point 166 (67/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 292 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.699 ( -1.196 -0.095 0.000) 1.200 1.828 ( 2.118 -2.497 -0.000) 3.274 1.948 ( 2.196 0.957 -0.000) 2.396 1.993 ( 0.218 2.159 0.000) 2.170 2.082 ( 3.305 4.729 0.000) 5.769 2.255 ( -2.546 -2.819 -0.000) 3.799 5.686 ( 24.905 -0.152 -0.000) 24.906 6.598 ( 6.804 -0.197 -0.000) 6.807 6.612 ( 7.889 0.038 -0.000) 7.889 17.188 ( -9.043 -2.003 0.000) 9.262 18.065 ( 8.902 -1.869 -0.000) 9.096 18.515 ( -29.003 3.519 0.000) 29.215 18.940 ( -45.457 1.225 0.000) 45.473 20.639 ( 8.813 1.721 -0.000) 8.979 21.834 ( 23.333 2.569 -0.000) 23.474 23.128 ( -15.839 -33.027 -0.000) 36.629 24.087 ( -23.207 7.614 0.000) 24.424 24.650 ( -19.586 8.499 0.000) 21.351 26.695 ( -37.990 1.166 0.000) 38.008 29.735 ( -4.901 5.183 0.000) 7.133 33.332 ( 16.971 2.206 -0.000) 17.113 ======================= Grid point 167 (68/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 131 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.772 ( -0.000 -0.000 3.756) 3.756 1.870 ( -0.000 -0.000 0.151) 0.151 1.887 ( -0.000 -0.000 -5.941) 5.941 2.107 ( 0.000 0.000 -0.158) 0.158 2.166 ( -0.000 -0.000 4.827) 4.827 2.253 ( -0.000 -0.000 -2.634) 2.634 7.070 ( -0.000 -0.000 0.812) 0.812 7.091 ( -0.000 -0.000 -0.826) 0.826 7.274 ( -0.000 -0.000 -0.197) 0.197 16.386 ( -0.000 -0.000 4.463) 4.463 16.497 ( -0.000 -0.000 -4.393) 4.393 17.200 ( -0.000 -0.000 0.001) 0.001 19.596 ( -0.000 -0.000 2.326) 2.326 19.656 ( -0.000 -0.000 -2.482) 2.482 22.673 ( -0.000 -0.000 1.640) 1.640 22.711 ( -0.000 -0.000 9.938) 9.938 22.712 ( 0.000 0.000 -1.519) 1.519 22.784 ( -0.000 -0.000 -0.001) 0.001 24.550 ( -0.000 -0.000 -11.448) 11.448 29.463 ( -0.000 -0.000 2.007) 2.007 34.048 ( -0.000 -0.000 -0.068) 0.068 ======================= Grid point 170 (69/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.713 ( 3.850 -0.906 -0.000) 3.955 1.836 ( 3.885 -2.883 -0.000) 4.838 1.984 ( 2.273 -1.578 -0.000) 2.767 2.030 ( -1.735 2.585 0.000) 3.114 2.081 ( -2.589 -7.800 -0.000) 8.219 2.187 ( 1.021 1.800 0.000) 2.070 6.154 ( 25.254 -3.875 -0.000) 25.549 6.646 ( 8.197 -10.184 -0.000) 13.073 6.741 ( 10.645 -5.612 -0.000) 12.034 16.877 ( -16.916 -3.609 0.000) 17.296 17.943 ( -12.870 -3.234 0.000) 13.270 18.178 ( -35.867 8.805 0.000) 36.932 18.308 ( 8.080 -4.123 -0.000) 9.071 20.581 ( -11.091 -6.093 0.000) 12.654 22.297 ( 16.365 3.893 -0.000) 16.821 22.338 ( -3.551 -20.342 -0.000) 20.650 23.734 ( -26.856 9.362 0.000) 28.441 24.585 ( -21.443 25.575 0.000) 33.375 25.960 ( -38.360 3.517 0.000) 38.521 29.737 ( -6.956 6.844 0.000) 9.758 33.648 ( 13.434 -1.565 -0.000) 13.525 ======================= Grid point 174 (70/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.782 ( 5.616 -5.616 -0.000) 7.943 1.851 ( 3.783 -3.783 -0.000) 5.349 1.918 ( -0.869 0.869 0.000) 1.229 1.986 ( 1.804 -1.804 -0.000) 2.552 2.048 ( -0.094 0.094 0.000) 0.132 2.212 ( 0.057 -0.057 -0.000) 0.081 6.450 ( 14.090 -14.090 -0.000) 19.926 6.547 ( 12.327 -12.327 -0.000) 17.433 6.794 ( 9.907 -9.907 -0.000) 14.010 16.604 ( -9.166 9.166 0.000) 12.962 17.762 ( -7.411 7.411 0.000) 10.480 17.933 ( -20.772 20.772 0.000) 29.376 18.383 ( 14.722 -14.722 -0.000) 20.820 20.294 ( -5.645 5.645 0.000) 7.983 22.156 ( 9.651 -9.651 -0.000) 13.648 22.531 ( 6.122 -6.122 -0.000) 8.658 23.526 ( -20.756 20.756 0.000) 29.353 24.690 ( -33.175 33.175 0.000) 46.917 25.537 ( -16.275 16.275 0.000) 23.016 29.735 ( -7.562 7.562 0.000) 10.694 33.769 ( 7.059 -7.059 -0.000) 9.983 ======================= Grid point 181 (71/98) ======================= q-point: ( 0.17 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 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.222 ( 4.084 -10.925 5.283) 12.804 1.377 ( -3.199 -14.733 2.034) 15.213 1.696 ( 7.331 -7.449 -3.237) 10.941 1.849 ( 2.215 -1.426 -2.156) 3.404 2.038 ( 0.571 -6.217 4.108) 7.473 2.207 ( -0.792 -0.959 1.405) 1.876 5.104 ( 14.151 -4.267 -0.018) 14.780 5.736 ( 3.122 -21.345 -0.217) 21.573 6.093 ( 3.973 -9.273 1.340) 10.177 17.000 ( 5.787 -22.587 0.168) 23.317 17.713 ( -6.317 15.089 -2.405) 16.533 18.915 ( -20.951 -5.874 3.867) 22.100 19.273 ( -24.328 -17.088 0.057) 29.730 19.788 ( 17.706 -19.965 0.681) 26.694 21.187 ( 19.568 -34.766 -20.038) 44.644 21.682 ( 13.346 -24.419 -22.714) 35.921 24.864 ( -7.169 11.273 3.229) 13.744 26.069 ( -1.281 35.110 5.144) 35.507 27.406 ( -24.717 2.723 0.829) 24.880 30.417 ( -6.954 16.763 9.091) 20.298 32.770 ( 13.432 -12.094 7.767) 19.672 ======================= Grid point 184 (72/98) ======================= q-point: ( 0.17 0.50 -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 0.00e+00 0.00e+00 Number of triplets: 241 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.088 ( 9.620 -9.620 5.455) 14.657 1.218 ( 7.674 -7.674 6.646) 12.726 1.694 ( 8.595 -8.595 -2.973) 12.513 1.862 ( 2.310 -2.310 -3.213) 4.582 1.985 ( 2.488 -2.488 3.538) 4.990 2.180 ( 0.629 -0.629 0.303) 0.939 5.334 ( 12.043 -12.043 0.161) 17.032 5.430 ( 13.476 -13.476 -0.390) 19.062 6.041 ( 7.077 -7.077 1.702) 10.153 16.821 ( 15.466 -15.466 2.513) 22.016 17.829 ( -16.430 16.430 -4.108) 23.597 18.638 ( -6.740 6.740 4.137) 10.391 18.780 ( -2.092 2.092 1.284) 3.225 19.671 ( 22.505 -22.505 -7.454) 32.688 20.907 ( 40.760 -40.760 -38.995) 69.594 21.719 ( 13.186 -13.186 -0.772) 18.663 24.917 ( -12.534 12.534 3.238) 18.019 26.674 ( -17.335 17.335 3.420) 24.753 26.914 ( -21.306 21.306 1.014) 30.148 30.524 ( -14.978 14.978 9.556) 23.237 32.797 ( 16.547 -16.547 8.304) 24.831 ======================= Grid point 188 (73/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.771 ( -15.503 0.000 0.000) 15.503 1.823 ( -5.714 0.000 0.000) 5.714 1.877 ( 3.672 -0.000 -0.000) 3.672 1.881 ( 0.311 -0.000 -0.000) 0.311 1.905 ( 4.787 -0.000 -0.000) 4.787 2.247 ( -8.370 0.000 0.000) 8.370 5.084 ( -1.905 0.000 0.000) 1.905 6.364 ( -9.342 0.000 0.000) 9.342 6.392 ( -6.155 0.000 0.000) 6.155 17.410 ( 4.663 -0.000 -0.000) 4.663 17.797 ( -12.604 0.000 0.000) 12.604 19.487 ( -4.093 0.000 0.000) 4.093 19.902 ( -8.441 0.000 0.000) 8.441 20.354 ( -11.351 0.000 0.000) 11.351 20.766 ( 3.526 -0.000 -0.000) 3.526 24.068 ( 31.361 -0.000 -0.000) 31.361 24.359 ( -16.052 0.000 0.000) 16.052 25.104 ( 1.765 -0.000 -0.000) 1.765 27.563 ( 0.953 -0.000 -0.000) 0.953 29.750 ( -2.845 0.000 0.000) 2.845 32.799 ( -6.720 0.000 0.000) 6.720 ======================= Grid point 190 (74/98) ======================= q-point: ( 0.21 0.46 -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 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( 10.524 0.000 5.530) 11.889 1.462 ( 15.104 -0.000 2.076) 15.246 1.573 ( 9.974 -0.000 -4.328) 10.872 1.826 ( 1.373 -0.000 -1.605) 2.112 2.032 ( 6.561 0.000 5.150) 8.341 2.218 ( 0.982 0.000 0.651) 1.178 4.958 ( 3.824 -0.000 0.043) 3.824 5.705 ( 21.126 -0.000 -0.204) 21.127 6.054 ( 9.053 -0.000 1.498) 9.176 16.943 ( 23.732 -0.000 -0.913) 23.749 17.771 ( -14.824 0.000 -1.609) 14.911 19.286 ( 10.051 0.000 3.422) 10.617 19.441 ( 17.468 -0.000 2.849) 17.698 19.584 ( 23.590 -0.000 -1.315) 23.626 20.957 ( 32.391 -0.000 -13.200) 34.977 21.530 ( 34.037 -0.000 -30.982) 46.026 24.933 ( -10.441 0.000 3.563) 11.032 26.082 ( -34.487 0.000 4.625) 34.796 27.663 ( -3.081 0.000 0.505) 3.122 30.489 ( -18.403 0.000 9.335) 20.635 32.624 ( 12.652 0.000 8.383) 15.177 ======================= Grid point 206 (75/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.749 ( -3.715 -2.066 0.000) 4.250 1.790 ( 1.440 -5.021 -0.000) 5.224 1.899 ( 2.441 -1.011 -0.000) 2.642 1.951 ( 3.637 -0.219 -0.000) 3.644 2.039 ( 1.121 9.445 0.000) 9.511 2.317 ( -3.139 1.073 0.000) 3.317 5.269 ( 16.072 -0.085 -0.000) 16.072 6.492 ( 3.758 -0.206 -0.000) 3.764 6.494 ( 4.041 0.031 -0.000) 4.041 17.323 ( -4.584 -0.446 0.000) 4.605 17.944 ( 3.609 -1.384 -0.000) 3.865 19.110 ( -30.115 2.043 0.000) 30.184 19.809 ( -42.160 1.014 0.000) 42.172 20.333 ( 20.700 1.121 -0.000) 20.730 21.308 ( 29.937 2.913 -0.000) 30.079 23.372 ( -8.352 -32.302 -0.000) 33.365 24.459 ( -13.701 8.446 0.000) 16.096 24.997 ( -14.044 6.453 0.000) 15.455 27.316 ( -23.433 0.452 0.000) 23.437 29.814 ( -2.891 6.221 0.000) 6.860 33.026 ( 12.683 2.757 -0.000) 12.979 ======================= Grid point 209 (76/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.668 ( 0.588 -2.834 -0.000) 2.894 1.744 ( 5.009 -6.003 -0.000) 7.819 1.930 ( 3.005 -1.570 -0.000) 3.390 1.994 ( 3.457 -2.697 -0.000) 4.385 2.181 ( -0.168 4.166 0.000) 4.169 2.187 ( -6.117 -3.377 0.000) 6.988 5.654 ( 24.442 -2.996 -0.000) 24.625 6.496 ( 6.694 -9.954 -0.000) 11.996 6.556 ( 7.937 -5.550 -0.000) 9.685 17.171 ( -12.258 0.597 0.000) 12.272 17.902 ( 8.009 -13.461 -0.000) 15.663 18.574 ( -25.564 1.989 0.000) 25.642 18.944 ( -41.401 -0.901 0.000) 41.411 20.605 ( 8.629 -5.698 -0.000) 10.340 21.909 ( 23.183 4.315 -0.000) 23.581 22.499 ( -11.434 -31.130 -0.000) 33.163 24.235 ( -22.837 8.096 0.000) 24.230 24.946 ( -15.887 21.079 0.000) 26.396 26.724 ( -36.986 1.691 0.000) 37.024 29.870 ( -6.311 8.475 0.000) 10.566 33.348 ( 16.299 -0.643 -0.000) 16.311 ======================= Grid point 213 (77/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( 5.878 -5.393 -0.000) 7.977 1.743 ( 6.780 -6.380 -0.000) 9.310 1.937 ( 0.196 -5.688 -0.000) 5.691 1.946 ( 2.286 -2.051 -0.000) 3.071 2.067 ( -2.089 0.798 0.000) 2.236 2.219 ( -0.674 1.232 0.000) 1.405 6.049 ( 23.801 -6.674 -0.000) 24.719 6.364 ( 8.102 -17.955 -0.000) 19.698 6.590 ( 10.322 -9.323 -0.000) 13.909 16.887 ( -18.055 5.588 0.000) 18.900 17.783 ( 8.047 -12.865 -0.000) 15.175 18.279 ( -8.087 2.069 0.000) 8.347 18.363 ( -23.737 9.523 0.000) 25.576 20.418 ( -4.927 -9.431 -0.000) 10.641 21.979 ( 7.743 -17.325 -0.000) 18.977 22.324 ( 14.552 -2.138 -0.000) 14.709 23.986 ( -24.314 16.262 0.000) 29.251 25.209 ( -18.033 36.501 0.000) 40.713 26.034 ( -34.114 4.003 0.000) 34.348 29.897 ( -8.764 9.436 0.000) 12.878 33.580 ( 12.183 -5.597 -0.000) 13.408 ======================= Grid point 224 (78/98) ======================= q-point: ( 0.21 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 0.00e+00 0.00e+00 Number of triplets: 432 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.987 ( 0.153 -15.430 5.940) 16.535 1.114 ( 2.739 -8.343 8.083) 11.935 1.477 ( 12.447 -14.569 -1.635) 19.232 1.819 ( 1.899 -1.593 -2.507) 3.526 1.954 ( 0.907 -2.960 4.373) 5.358 2.182 ( -0.619 -0.964 -2.747) 2.977 5.025 ( 13.303 -3.621 0.090) 13.787 5.317 ( 2.729 -20.273 -0.112) 20.456 5.939 ( 3.225 -5.916 2.226) 7.096 16.586 ( 8.122 -18.656 1.238) 20.385 18.059 ( -5.960 19.124 -2.620) 20.202 18.821 ( -11.889 -3.139 3.955) 12.916 18.939 ( -11.699 -16.335 -0.437) 20.097 19.256 ( 16.954 -38.931 -12.661) 44.309 20.116 ( 36.643 -57.575 -34.710) 76.566 21.442 ( 13.494 -9.376 -1.664) 16.515 25.116 ( -7.215 13.730 3.772) 15.962 26.787 ( -1.921 36.371 1.477) 36.451 27.463 ( -24.484 3.087 0.791) 24.691 30.792 ( -11.010 20.710 9.322) 25.239 32.475 ( 14.304 -17.262 9.391) 24.306 ======================= Grid point 228 (79/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.776 ( 6.583 -0.000 -0.000) 6.583 1.812 ( 4.551 -0.000 -0.000) 4.551 1.871 ( 0.649 -0.000 -0.000) 0.649 1.888 ( -0.868 0.000 0.000) 0.868 2.030 ( -10.691 0.000 0.000) 10.691 2.352 ( -2.282 0.000 0.000) 2.282 5.103 ( 0.043 -0.000 -0.000) 0.043 6.454 ( -0.030 0.000 0.000) 0.030 6.455 ( 0.213 -0.000 -0.000) 0.213 17.368 ( -0.062 0.000 0.000) 0.062 17.911 ( 1.436 -0.000 -0.000) 1.436 19.544 ( -1.769 0.000 0.000) 1.769 19.991 ( -0.652 0.000 0.000) 0.652 20.466 ( 0.204 -0.000 -0.000) 0.204 20.773 ( -4.364 0.000 0.000) 4.364 23.453 ( 31.203 -0.000 -0.000) 31.203 24.598 ( -8.642 0.000 0.000) 8.642 25.144 ( -4.970 0.000 0.000) 4.970 27.556 ( -0.267 0.000 0.000) 0.267 29.843 ( -6.642 0.000 0.000) 6.642 32.892 ( -2.976 0.000 0.000) 2.976 ======================= Grid point 230 (80/98) ======================= q-point: ( 0.25 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 0.00e+00 0.00e+00 Number of triplets: 241 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.011 ( 7.269 0.000 10.457) 12.736 1.117 ( 19.619 -0.000 2.913) 19.834 1.298 ( 15.923 -0.000 0.262) 15.925 1.798 ( 1.416 -0.000 -1.978) 2.433 1.945 ( 3.589 0.000 4.054) 5.415 2.191 ( 0.812 -0.000 -3.784) 3.870 4.887 ( 3.278 -0.000 0.159) 3.282 5.291 ( 20.066 -0.000 -0.063) 20.066 5.909 ( 5.175 0.000 2.326) 5.674 16.506 ( 19.838 -0.000 -0.150) 19.839 18.105 ( -18.312 0.000 -1.945) 18.415 18.965 ( 43.557 -0.000 -9.531) 44.588 19.043 ( 15.721 -0.000 2.792) 15.967 19.175 ( 15.226 -0.000 -0.601) 15.238 19.661 ( 69.672 -0.000 -35.627) 78.252 21.285 ( 6.766 -0.000 -2.078) 7.078 25.189 ( -14.906 0.000 4.032) 15.442 26.805 ( -37.560 0.000 0.901) 37.571 27.723 ( -2.896 0.000 0.587) 2.955 30.908 ( -23.287 0.000 8.825) 24.903 32.319 ( 17.419 0.000 9.591) 19.885 ======================= Grid point 249 (81/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.656 ( 3.531 -8.302 -0.000) 9.022 1.688 ( -2.318 -3.897 -0.000) 4.534 1.877 ( 2.073 -1.159 -0.000) 2.375 1.915 ( 4.313 -3.783 -0.000) 5.737 2.187 ( -0.340 5.335 0.000) 5.346 2.295 ( -4.355 -3.162 0.000) 5.382 5.245 ( 15.736 -2.254 -0.000) 15.897 6.393 ( 3.696 -9.768 -0.000) 10.444 6.436 ( 4.090 -5.612 -0.000) 6.945 17.349 ( -5.892 3.207 0.000) 6.708 17.785 ( 3.757 -14.026 -0.000) 14.521 19.121 ( -28.658 -1.088 0.000) 28.679 19.766 ( -40.693 -5.705 0.000) 41.091 20.293 ( 21.232 -5.260 -0.000) 21.874 21.388 ( 29.277 4.996 -0.000) 29.700 22.711 ( -8.577 -36.061 -0.000) 37.067 24.593 ( -12.856 5.840 0.000) 14.120 25.203 ( -9.681 14.752 0.000) 17.645 27.334 ( -23.238 1.362 0.000) 23.278 29.973 ( -3.851 9.914 0.000) 10.635 33.052 ( 12.378 -0.205 -0.000) 12.379 ======================= Grid point 253 (82/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 292 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.577 ( 1.796 -6.955 -0.000) 7.183 1.601 ( 7.226 -8.200 -0.000) 10.930 1.896 ( 3.667 -6.068 -0.000) 7.090 1.897 ( 2.586 -1.773 -0.000) 3.136 2.130 ( -3.920 -2.847 0.000) 4.845 2.234 ( -0.813 1.256 0.000) 1.496 5.574 ( 23.283 -4.933 -0.000) 23.800 6.219 ( 6.366 -17.757 -0.000) 18.864 6.407 ( 7.876 -9.030 -0.000) 11.982 17.235 ( -15.489 6.556 0.000) 16.819 17.578 ( 9.882 -18.662 -0.000) 21.117 18.595 ( -21.285 0.521 0.000) 21.291 18.904 ( -31.785 -3.075 0.000) 31.933 20.407 ( 7.501 -14.455 -0.000) 16.285 21.884 ( 1.428 -31.999 -0.000) 32.031 21.966 ( 21.778 0.590 -0.000) 21.786 24.425 ( -19.271 11.538 0.000) 22.461 25.457 ( -8.815 30.305 0.000) 31.561 26.759 ( -36.394 1.839 0.000) 36.440 30.068 ( -8.236 11.670 0.000) 14.284 33.300 ( 15.598 -4.544 -0.000) 16.247 ======================= Grid point 257 (83/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.512 ( 8.038 -8.038 -0.000) 11.368 1.597 ( 8.095 -8.095 -0.000) 11.448 1.860 ( 2.982 -2.982 -0.000) 4.217 1.904 ( 2.253 -2.253 -0.000) 3.186 2.069 ( 0.283 -0.283 -0.000) 0.400 2.233 ( -0.269 0.269 0.000) 0.381 5.871 ( 14.724 -14.724 -0.000) 20.823 5.997 ( 14.977 -14.977 -0.000) 21.181 6.396 ( 9.840 -9.840 -0.000) 13.916 17.105 ( -15.848 15.848 0.000) 22.413 17.488 ( 15.792 -15.792 -0.000) 22.333 18.384 ( -8.477 8.477 0.000) 11.988 18.557 ( -10.823 10.823 0.000) 15.306 20.232 ( 9.423 -9.423 -0.000) 13.325 21.624 ( 19.256 -19.256 -0.000) 27.232 22.196 ( 10.832 -10.832 -0.000) 15.319 24.344 ( -18.878 18.878 0.000) 26.697 25.930 ( -29.029 29.029 0.000) 41.053 26.152 ( -14.495 14.495 0.000) 20.500 30.103 ( -11.234 11.234 0.000) 15.887 33.419 ( 10.882 -10.882 -0.000) 15.389 ======================= Grid point 268 (84/98) ======================= q-point: ( 0.25 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 0.00e+00 0.00e+00 Number of triplets: 240 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.705 ( 9.173 -9.173 5.828) 14.222 0.992 ( 8.895 -8.895 10.035) 16.092 1.193 ( 10.027 -10.027 5.048) 15.052 1.790 ( 1.290 -1.290 -2.576) 3.157 1.889 ( 3.570 -3.570 2.526) 5.645 2.190 ( -1.669 1.669 -5.252) 5.758 4.955 ( 6.879 -6.879 0.288) 9.732 4.992 ( 8.310 -8.310 -0.042) 11.752 5.869 ( 1.346 -1.346 1.881) 2.677 16.295 ( 10.314 -10.314 1.509) 14.664 18.047 ( 66.885 -66.885 -36.230) 101.290 18.390 ( -10.952 10.952 -1.818) 15.595 18.734 ( 4.575 -4.575 -1.490) 6.639 18.841 ( -3.565 3.565 3.203) 5.973 19.345 ( 23.980 -23.980 -3.630) 34.106 21.242 ( 9.879 -9.879 -1.158) 14.019 25.363 ( -10.153 10.153 3.141) 14.697 27.383 ( -17.193 17.193 0.271) 24.316 27.563 ( -11.350 11.350 0.767) 16.070 31.162 ( -13.942 13.942 7.765) 21.191 32.160 ( 11.894 -11.894 6.508) 18.036 ======================= Grid point 269 (85/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.619 ( 9.152 -0.000 -0.000) 9.152 1.726 ( 4.229 -0.000 -0.000) 4.229 1.856 ( 0.969 -0.000 -0.000) 0.969 1.857 ( 4.046 -0.000 -0.000) 4.046 2.191 ( -5.667 0.000 0.000) 5.667 2.341 ( 3.270 -0.000 -0.000) 3.270 5.083 ( 1.947 -0.000 -0.000) 1.947 6.356 ( 9.697 -0.000 -0.000) 9.697 6.396 ( 5.645 -0.000 -0.000) 5.645 17.406 ( -3.877 0.000 0.000) 3.877 17.749 ( 14.308 -0.000 -0.000) 14.308 19.552 ( 1.280 -0.000 -0.000) 1.280 19.934 ( 6.219 -0.000 -0.000) 6.219 20.345 ( 11.871 -0.000 -0.000) 11.871 20.926 ( -10.397 0.000 0.000) 10.397 22.799 ( 36.958 -0.000 -0.000) 36.958 24.722 ( -4.716 0.000 0.000) 4.716 25.303 ( -11.707 0.000 0.000) 11.707 27.573 ( -1.446 0.000 0.000) 1.446 30.012 ( -10.509 0.000 0.000) 10.509 32.920 ( 0.137 -0.000 -0.000) 0.137 ======================= Grid point 272 (86/98) ======================= q-point: ( 0.29 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 0.00e+00 0.00e+00 Number of triplets: 234 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.720 ( 19.353 0.000 4.630) 19.899 0.750 ( 19.450 0.000 6.306) 20.447 1.131 ( -0.001 0.000 13.388) 13.388 1.774 ( 0.941 -0.000 -2.238) 2.427 1.847 ( 6.242 -0.000 0.474) 6.260 2.215 ( -2.974 -0.000 -5.403) 6.167 4.835 ( 1.873 -0.000 0.274) 1.893 4.954 ( 13.147 -0.000 0.137) 13.148 5.863 ( -0.375 0.000 0.696) 0.791 16.194 ( 11.279 -0.000 0.530) 11.291 17.259 ( 99.241 -0.000 -27.611) 103.010 18.458 ( -14.715 0.000 -1.716) 14.815 18.740 ( 12.111 -0.000 -0.011) 12.111 18.977 ( 6.404 0.000 2.231) 6.781 19.026 ( 12.439 -0.000 1.185) 12.495 21.128 ( 8.229 -0.000 -1.329) 8.335 25.470 ( -12.053 0.000 2.378) 12.286 27.480 ( -28.394 0.000 0.314) 28.396 27.770 ( -1.758 0.000 0.633) 1.868 31.282 ( -9.134 0.000 9.555) 13.218 32.060 ( 3.755 -0.000 0.124) 3.757 ======================= Grid point 295 (87/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.478 ( 4.782 -9.331 -0.000) 10.485 1.587 ( -2.519 -7.087 -0.000) 7.521 1.805 ( 5.256 -6.902 -0.000) 8.675 1.852 ( 1.798 -1.437 -0.000) 2.302 2.203 ( -3.123 -5.750 -0.000) 6.544 2.248 ( -0.497 0.835 0.000) 0.972 5.185 ( 14.991 -3.768 -0.000) 15.457 6.121 ( 3.481 -17.376 -0.000) 17.721 6.289 ( 4.083 -8.875 -0.000) 9.770 17.431 ( 4.870 -20.878 -0.000) 21.439 17.458 ( -7.170 8.232 0.000) 10.916 19.066 ( -25.763 -4.338 0.000) 26.125 19.579 ( -34.276 -13.108 0.000) 36.697 20.123 ( 20.211 -12.260 -0.000) 23.638 21.486 ( 25.655 4.255 -0.000) 26.005 21.903 ( -2.162 -47.297 -0.000) 47.346 24.717 ( -10.076 7.455 0.000) 12.534 25.584 ( -4.213 23.974 0.000) 24.341 27.369 ( -23.555 2.150 0.000) 23.653 30.204 ( -5.178 13.686 0.000) 14.633 33.010 ( 12.326 -4.333 -0.000) 13.066 ======================= Grid point 299 (88/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( 3.850 -11.845 -0.000) 12.455 1.439 ( 7.641 -7.856 -0.000) 10.959 1.786 ( 5.059 -5.445 -0.000) 7.433 1.859 ( 2.248 -2.074 -0.000) 3.059 2.070 ( -0.665 -2.948 -0.000) 3.022 2.231 ( 0.454 -1.540 -0.000) 1.606 5.469 ( 21.597 -5.599 -0.000) 22.311 5.823 ( 5.994 -21.754 -0.000) 22.565 6.222 ( 7.481 -9.268 -0.000) 11.911 17.200 ( 12.831 -19.028 -0.000) 22.950 17.445 ( -16.434 14.728 0.000) 22.067 18.613 ( -14.843 1.811 0.000) 14.953 18.832 ( -18.413 -3.683 0.000) 18.778 20.040 ( 10.551 -22.663 -0.000) 24.999 21.220 ( 21.243 -35.695 -0.000) 41.538 21.909 ( 17.992 -6.634 -0.000) 19.176 24.683 ( -14.748 14.177 0.000) 20.457 26.110 ( -2.423 35.187 0.000) 35.270 26.797 ( -36.690 2.229 0.000) 36.758 30.326 ( -11.025 14.427 0.000) 18.157 33.157 ( 15.190 -10.257 -0.000) 18.329 ======================= Grid point 311 (89/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.429 ( 9.745 -0.000 -0.000) 9.745 1.639 ( 4.998 -0.000 -0.000) 4.998 1.726 ( 9.310 -0.000 -0.000) 9.310 1.833 ( 1.317 -0.000 -0.000) 1.317 2.237 ( 6.771 -0.000 -0.000) 6.771 2.253 ( -0.626 0.000 0.000) 0.626 5.030 ( 3.310 -0.000 -0.000) 3.310 6.086 ( 17.223 -0.000 -0.000) 17.223 6.249 ( 8.814 -0.000 -0.000) 8.814 17.384 ( 21.791 -0.000 -0.000) 21.791 17.527 ( -8.586 0.000 0.000) 8.586 19.484 ( 5.659 -0.000 -0.000) 5.659 19.756 ( 11.660 -0.000 -0.000) 11.660 20.017 ( 20.811 -0.000 -0.000) 20.811 21.141 ( -10.324 0.000 0.000) 10.324 21.930 ( 53.110 -0.000 -0.000) 53.110 24.816 ( -5.794 0.000 0.000) 5.794 25.625 ( -21.452 0.000 0.000) 21.452 27.613 ( -2.515 0.000 0.000) 2.515 30.257 ( -14.523 0.000 0.000) 14.523 32.878 ( 4.475 -0.000 -0.000) 4.475 ======================= Grid point 314 (90/98) ======================= q-point: ( 0.33 0.33 -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 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.483 ( -0.000 0.000 6.954) 6.954 0.483 ( -0.000 0.000 6.954) 6.954 1.158 ( -0.000 0.000 18.365) 18.365 1.764 ( 0.000 -0.000 -2.332) 2.332 1.764 ( 0.000 -0.000 -2.332) 2.332 2.258 ( 0.000 -0.000 -5.350) 5.350 4.816 ( -0.000 0.000 0.322) 0.322 4.816 ( -0.000 0.000 0.322) 0.322 5.882 ( 0.000 -0.000 -2.753) 2.753 16.081 ( -0.000 0.000 0.800) 0.800 16.081 ( -0.000 0.000 0.800) 0.800 18.617 ( 0.000 -0.000 -0.492) 0.492 18.617 ( 0.000 -0.000 -0.492) 0.492 18.913 ( -0.000 0.000 2.719) 2.719 18.913 ( -0.000 0.000 2.719) 2.719 21.032 ( 0.000 -0.000 -1.552) 1.552 25.599 ( -0.000 0.000 0.757) 0.757 27.788 ( -0.000 0.000 0.648) 0.648 27.788 ( -0.000 0.000 0.648) 0.648 31.298 ( -0.000 0.000 15.602) 15.602 32.104 ( 0.000 -0.000 -14.558) 14.558 ======================= Grid point 343 (91/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( 4.826 -6.881 -0.000) 8.404 1.380 ( -3.232 -14.020 -0.000) 14.388 1.656 ( 7.858 -8.632 -0.000) 11.673 1.820 ( 1.540 -1.759 -0.000) 2.338 2.093 ( -1.357 -4.623 -0.000) 4.818 2.220 ( 0.502 -3.586 -0.000) 3.621 5.104 ( 14.091 -4.212 -0.000) 14.707 5.733 ( 3.107 -21.312 -0.000) 21.538 6.110 ( 3.801 -8.706 -0.000) 9.500 17.002 ( 7.036 -21.933 -0.000) 23.034 17.683 ( -7.402 14.743 0.000) 16.497 18.965 ( -20.630 -5.425 0.000) 21.331 19.272 ( -23.632 -17.310 0.000) 29.294 19.792 ( 15.453 -22.905 -0.000) 27.630 20.837 ( 15.767 -59.709 -0.000) 61.756 21.523 ( 19.470 -1.263 -0.000) 19.511 24.903 ( -7.483 11.596 0.000) 13.801 26.139 ( -0.822 32.113 0.000) 32.123 27.418 ( -24.211 2.722 0.000) 24.363 30.512 ( -7.198 17.585 0.000) 19.001 32.866 ( 12.778 -10.767 -0.000) 16.709 ======================= Grid point 347 (92/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 158 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.159 ( 9.721 -9.721 -0.000) 13.748 1.306 ( 5.452 -5.452 -0.000) 7.711 1.651 ( 8.951 -8.951 -0.000) 12.659 1.818 ( 1.989 -1.989 -0.000) 2.813 2.034 ( 0.365 -0.365 -0.000) 0.517 2.179 ( 3.418 -3.418 -0.000) 4.834 5.336 ( 11.992 -11.992 -0.000) 16.959 5.425 ( 13.408 -13.408 -0.000) 18.961 6.062 ( 6.695 -6.695 -0.000) 9.468 16.853 ( 15.716 -15.716 -0.000) 22.225 17.779 ( -17.257 17.257 0.000) 24.405 18.688 ( -6.397 6.397 0.000) 9.047 18.797 ( -1.564 1.564 0.000) 2.212 19.531 ( 28.255 -28.255 -0.000) 39.959 20.496 ( 36.940 -36.940 -0.000) 52.240 21.709 ( 13.258 -13.258 -0.000) 18.750 24.955 ( -12.779 12.779 0.000) 18.072 26.723 ( -15.628 15.628 0.000) 22.102 26.927 ( -21.237 21.237 0.000) 30.034 30.623 ( -15.150 15.150 0.000) 21.425 32.897 ( 15.792 -15.792 -0.000) 22.334 ======================= Grid point 355 (93/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.263 ( 6.349 -0.000 -0.000) 6.349 1.490 ( 14.708 -0.000 -0.000) 14.708 1.502 ( 9.890 -0.000 -0.000) 9.890 1.804 ( 1.613 -0.000 -0.000) 1.613 2.109 ( 5.109 -0.000 -0.000) 5.109 2.215 ( 4.477 -0.000 -0.000) 4.477 4.959 ( 3.762 -0.000 -0.000) 3.762 5.703 ( 21.075 -0.000 -0.000) 21.075 6.073 ( 8.452 -0.000 -0.000) 8.452 16.931 ( 23.292 -0.000 -0.000) 23.292 17.751 ( -14.342 0.000 0.000) 14.342 19.336 ( 8.964 -0.000 -0.000) 8.964 19.477 ( 17.260 -0.000 -0.000) 17.260 19.560 ( 24.599 -0.000 -0.000) 24.599 20.672 ( 74.490 -0.000 -0.000) 74.490 21.286 ( -3.504 0.000 0.000) 3.504 24.977 ( -10.847 0.000 0.000) 10.847 26.147 ( -31.295 0.000 0.000) 31.295 27.669 ( -3.147 0.000 0.000) 3.147 30.586 ( -18.989 0.000 0.000) 18.989 32.727 ( 11.353 -0.000 -0.000) 11.353 ======================= Grid point 391 (94/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.062 ( -0.750 -17.195 -0.000) 17.211 1.228 ( 2.456 -1.403 -0.000) 2.828 1.435 ( 12.397 -14.209 -0.000) 18.857 1.785 ( 1.277 -1.746 -0.000) 2.163 2.049 ( -1.400 0.335 0.000) 1.440 2.112 ( 2.987 -7.163 -0.000) 7.761 5.026 ( 13.247 -3.541 -0.000) 13.712 5.316 ( 2.659 -20.179 -0.000) 20.353 5.965 ( 3.155 -5.774 -0.000) 6.580 16.601 ( 9.430 -18.083 -0.000) 20.394 18.027 ( -6.841 19.417 0.000) 20.587 18.873 ( -10.568 -5.157 0.000) 11.759 18.938 ( -11.604 -15.523 -0.000) 19.381 19.006 ( 20.201 -61.165 -0.000) 64.414 19.818 ( 30.946 -35.108 -0.000) 46.800 21.425 ( 13.859 -8.396 -0.000) 16.204 25.159 ( -7.434 13.635 0.000) 15.530 26.812 ( -1.284 34.879 0.000) 34.902 27.474 ( -24.185 3.038 0.000) 24.375 30.887 ( -10.633 19.992 0.000) 22.644 32.582 ( 14.297 -17.756 -0.000) 22.797 ======================= Grid point 399 (95/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.155 ( 18.933 -0.000 -0.000) 18.933 1.205 ( -0.835 0.000 0.000) 0.835 1.227 ( 18.022 -0.000 -0.000) 18.022 1.772 ( 1.612 -0.000 -0.000) 1.612 2.067 ( -0.931 0.000 0.000) 0.931 2.080 ( 9.069 -0.000 -0.000) 9.069 4.889 ( 3.197 -0.000 -0.000) 3.197 5.290 ( 19.942 -0.000 -0.000) 19.942 5.935 ( 5.339 -0.000 -0.000) 5.339 16.504 ( 19.330 -0.000 -0.000) 19.330 18.082 ( -18.721 0.000 0.000) 18.721 18.742 ( 80.504 -0.000 -0.000) 80.504 19.093 ( 21.839 -0.000 -0.000) 21.839 19.153 ( 9.083 -0.000 -0.000) 9.083 19.378 ( 30.963 -0.000 -0.000) 30.963 21.265 ( 5.426 -0.000 -0.000) 5.426 25.234 ( -14.500 0.000 0.000) 14.500 26.824 ( -36.206 0.000 0.000) 36.206 27.731 ( -2.936 0.000 0.000) 2.936 30.999 ( -22.405 0.000 0.000) 22.405 32.424 ( 19.162 -0.000 -0.000) 19.162 ======================= Grid point 440 (96/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( 8.958 -8.958 -0.000) 12.668 1.112 ( 17.654 -17.654 -0.000) 24.966 1.249 ( -2.744 2.744 0.000) 3.880 1.756 ( 1.112 -1.112 -0.000) 1.572 1.960 ( 7.306 -7.306 -0.000) 10.332 2.089 ( -2.901 2.901 0.000) 4.103 4.959 ( 6.854 -6.854 -0.000) 9.693 4.991 ( 8.169 -8.169 -0.000) 11.553 5.886 ( 2.354 -2.354 -0.000) 3.329 16.314 ( 10.694 -10.694 -0.000) 15.124 17.645 ( 61.533 -61.533 -0.000) 87.021 18.369 ( -11.645 11.645 0.000) 16.469 18.722 ( 4.100 -4.100 -0.000) 5.798 18.879 ( -3.308 3.308 0.000) 4.678 19.326 ( 19.082 -19.082 -0.000) 26.986 21.228 ( 10.053 -10.053 -0.000) 14.217 25.398 ( -9.492 9.492 0.000) 13.424 27.393 ( -16.906 16.906 0.000) 23.909 27.572 ( -11.279 11.279 0.000) 15.951 31.252 ( -15.340 15.340 0.000) 21.695 32.216 ( 17.164 -17.164 -0.000) 24.274 ======================= Grid point 444 (97/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 156 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( 17.886 -0.000 -0.000) 17.886 0.828 ( 20.736 -0.000 -0.000) 20.736 1.288 ( -6.780 0.000 0.000) 6.780 1.744 ( 1.054 -0.000 -0.000) 1.054 1.876 ( 10.800 -0.000 -0.000) 10.800 2.125 ( -4.053 0.000 0.000) 4.053 4.839 ( 1.815 -0.000 -0.000) 1.815 4.956 ( 13.006 -0.000 -0.000) 13.006 5.865 ( 1.964 -0.000 -0.000) 1.964 16.201 ( 10.945 -0.000 -0.000) 10.945 16.979 ( 80.812 -0.000 -0.000) 80.812 18.440 ( -15.761 0.000 0.000) 15.761 18.743 ( 12.849 -0.000 -0.000) 12.849 19.003 ( 5.660 -0.000 -0.000) 5.660 19.046 ( 10.138 -0.000 -0.000) 10.138 21.112 ( 8.451 -0.000 -0.000) 8.451 25.496 ( -10.725 0.000 0.000) 10.725 27.488 ( -28.351 0.000 0.000) 28.351 27.778 ( -1.777 0.000 0.000) 1.777 31.416 ( -17.922 0.000 0.000) 17.922 32.023 ( 19.115 -0.000 -0.000) 19.115 ======================= Grid point 490 (98/98) ======================= 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 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.566 ( -0.000 0.000 0.000) 0.000 0.566 ( -0.000 0.000 0.000) 0.000 1.391 ( -0.000 0.000 0.000) 0.000 1.734 ( -0.000 0.000 0.000) 0.000 1.734 ( -0.000 0.000 0.000) 0.000 2.176 ( -0.000 0.000 0.000) 0.000 4.820 ( -0.000 0.000 0.000) 0.000 4.820 ( -0.000 0.000 0.000) 0.000 5.847 ( -0.000 0.000 0.000) 0.000 16.091 ( -0.000 0.000 0.000) 0.000 16.091 ( -0.000 0.000 0.000) 0.000 18.613 ( -0.000 0.000 0.000) 0.000 18.613 ( -0.000 0.000 0.000) 0.000 18.945 ( -0.000 0.000 0.000) 0.000 18.945 ( -0.000 0.000 0.000) 0.000 21.012 ( -0.000 0.000 0.000) 0.000 25.609 ( -0.000 0.000 0.000) 0.000 27.796 ( -0.000 0.000 0.000) 0.000 27.796 ( -0.000 0.000 0.000) 0.000 31.610 ( -0.000 0.000 0.000) 0.000 31.806 ( -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 3/18144 10.0 118.052 118.052 19.909 0.000 -0.000 -0.000 3/18144 20.0 64.782 64.782 12.798 0.000 -0.000 -0.000 3/18144 30.0 51.420 51.420 11.103 0.000 -0.000 -0.000 3/18144 40.0 41.507 41.507 9.360 0.000 -0.000 -0.000 3/18144 50.0 33.644 33.644 7.657 0.000 -0.000 -0.000 3/18144 60.0 27.805 27.805 6.280 0.000 -0.000 -0.000 3/18144 70.0 23.519 23.519 5.237 0.000 -0.000 -0.000 3/18144 80.0 20.292 20.292 4.445 0.000 -0.000 -0.000 3/18144 90.0 17.762 17.762 3.824 0.000 -0.000 -0.000 3/18144 100.0 15.698 15.698 3.320 0.000 -0.000 -0.000 3/18144 110.0 13.961 13.961 2.900 0.000 -0.000 -0.000 3/18144 120.0 12.473 12.473 2.546 0.000 -0.000 -0.000 3/18144 130.0 11.186 11.186 2.247 0.000 -0.000 -0.000 3/18144 140.0 10.069 10.069 1.995 0.000 -0.000 -0.000 3/18144 150.0 9.098 9.098 1.781 0.000 -0.000 -0.000 3/18144 160.0 8.254 8.254 1.600 0.000 -0.000 -0.000 3/18144 170.0 7.520 7.520 1.447 0.000 -0.000 -0.000 3/18144 180.0 6.880 6.880 1.317 0.000 -0.000 -0.000 3/18144 190.0 6.321 6.321 1.205 0.000 -0.000 -0.000 3/18144 200.0 5.833 5.833 1.110 0.000 -0.000 -0.000 3/18144 210.0 5.403 5.403 1.027 0.000 -0.000 -0.000 3/18144 220.0 5.024 5.024 0.955 0.000 -0.000 -0.000 3/18144 230.0 4.689 4.689 0.892 0.000 -0.000 -0.000 3/18144 240.0 4.392 4.392 0.836 0.000 -0.000 -0.000 3/18144 250.0 4.127 4.127 0.787 0.000 -0.000 -0.000 3/18144 260.0 3.889 3.889 0.743 0.000 -0.000 -0.000 3/18144 270.0 3.676 3.676 0.704 0.000 -0.000 -0.000 3/18144 280.0 3.483 3.483 0.669 0.000 -0.000 -0.000 3/18144 290.0 3.309 3.309 0.638 0.000 -0.000 -0.000 3/18144 300.0 3.151 3.151 0.609 0.000 -0.000 -0.000 3/18144 310.0 3.007 3.007 0.583 0.000 -0.000 -0.000 3/18144 320.0 2.875 2.875 0.559 0.000 -0.000 -0.000 3/18144 330.0 2.754 2.754 0.537 0.000 -0.000 -0.000 3/18144 340.0 2.643 2.643 0.517 0.000 -0.000 -0.000 3/18144 350.0 2.540 2.540 0.499 0.000 -0.000 -0.000 3/18144 360.0 2.445 2.445 0.481 0.000 -0.000 -0.000 3/18144 370.0 2.357 2.357 0.466 0.000 -0.000 -0.000 3/18144 380.0 2.275 2.275 0.451 0.000 -0.000 -0.000 3/18144 390.0 2.199 2.199 0.437 0.000 -0.000 -0.000 3/18144 400.0 2.128 2.128 0.424 0.000 -0.000 -0.000 3/18144 410.0 2.061 2.061 0.412 0.000 -0.000 -0.000 3/18144 420.0 1.999 1.999 0.400 0.000 -0.000 -0.000 3/18144 430.0 1.940 1.940 0.389 0.000 -0.000 -0.000 3/18144 440.0 1.885 1.885 0.379 0.000 -0.000 -0.000 3/18144 450.0 1.833 1.833 0.370 0.000 -0.000 -0.000 3/18144 460.0 1.784 1.784 0.360 0.000 -0.000 -0.000 3/18144 470.0 1.737 1.737 0.352 0.000 -0.000 -0.000 3/18144 480.0 1.693 1.693 0.344 0.000 -0.000 -0.000 3/18144 490.0 1.652 1.652 0.336 0.000 -0.000 -0.000 3/18144 500.0 1.612 1.612 0.328 0.000 -0.000 -0.000 3/18144 510.0 1.574 1.574 0.321 0.000 -0.000 -0.000 3/18144 520.0 1.538 1.538 0.314 0.000 -0.000 -0.000 3/18144 530.0 1.504 1.504 0.308 0.000 -0.000 -0.000 3/18144 540.0 1.471 1.471 0.302 0.000 -0.000 -0.000 3/18144 550.0 1.440 1.440 0.296 0.000 -0.000 -0.000 3/18144 560.0 1.410 1.410 0.290 0.000 -0.000 -0.000 3/18144 570.0 1.382 1.382 0.285 0.000 -0.000 -0.000 3/18144 580.0 1.354 1.354 0.279 0.000 -0.000 -0.000 3/18144 590.0 1.328 1.328 0.274 0.000 -0.000 -0.000 3/18144 600.0 1.302 1.302 0.269 0.000 -0.000 -0.000 3/18144 610.0 1.278 1.278 0.265 0.000 -0.000 -0.000 3/18144 620.0 1.255 1.255 0.260 0.000 -0.000 -0.000 3/18144 630.0 1.232 1.232 0.256 0.000 -0.000 -0.000 3/18144 640.0 1.211 1.211 0.251 0.000 -0.000 -0.000 3/18144 650.0 1.190 1.190 0.247 0.000 -0.000 -0.000 3/18144 660.0 1.170 1.170 0.243 0.000 -0.000 -0.000 3/18144 670.0 1.150 1.150 0.240 0.000 -0.000 -0.000 3/18144 680.0 1.131 1.131 0.236 0.000 -0.000 -0.000 3/18144 690.0 1.113 1.113 0.232 0.000 -0.000 -0.000 3/18144 700.0 1.096 1.096 0.229 0.000 -0.000 -0.000 3/18144 710.0 1.079 1.079 0.226 0.000 -0.000 -0.000 3/18144 720.0 1.062 1.062 0.222 0.000 -0.000 -0.000 3/18144 730.0 1.046 1.046 0.219 0.000 -0.000 -0.000 3/18144 740.0 1.031 1.031 0.216 0.000 -0.000 -0.000 3/18144 750.0 1.016 1.016 0.213 0.000 -0.000 -0.000 3/18144 760.0 1.001 1.001 0.210 0.000 -0.000 -0.000 3/18144 770.0 0.987 0.987 0.207 0.000 -0.000 -0.000 3/18144 780.0 0.973 0.973 0.205 0.000 -0.000 -0.000 3/18144 790.0 0.960 0.960 0.202 0.000 -0.000 -0.000 3/18144 800.0 0.947 0.947 0.199 0.000 -0.000 -0.000 3/18144 810.0 0.935 0.935 0.197 0.000 -0.000 -0.000 3/18144 820.0 0.922 0.922 0.194 0.000 -0.000 -0.000 3/18144 830.0 0.910 0.910 0.192 0.000 -0.000 -0.000 3/18144 840.0 0.899 0.899 0.190 0.000 -0.000 -0.000 3/18144 850.0 0.887 0.887 0.187 0.000 -0.000 -0.000 3/18144 860.0 0.876 0.876 0.185 0.000 -0.000 -0.000 3/18144 870.0 0.866 0.866 0.183 0.000 -0.000 -0.000 3/18144 880.0 0.855 0.855 0.181 0.000 -0.000 -0.000 3/18144 890.0 0.845 0.845 0.179 0.000 -0.000 -0.000 3/18144 900.0 0.835 0.835 0.177 0.000 -0.000 -0.000 3/18144 910.0 0.825 0.825 0.175 0.000 -0.000 -0.000 3/18144 920.0 0.816 0.816 0.173 0.000 -0.000 -0.000 3/18144 930.0 0.807 0.807 0.171 0.000 -0.000 -0.000 3/18144 940.0 0.798 0.798 0.169 0.000 -0.000 -0.000 3/18144 950.0 0.789 0.789 0.167 0.000 -0.000 -0.000 3/18144 960.0 0.780 0.780 0.165 0.000 -0.000 -0.000 3/18144 970.0 0.772 0.772 0.164 0.000 -0.000 -0.000 3/18144 980.0 0.763 0.763 0.162 0.000 -0.000 -0.000 3/18144 990.0 0.755 0.755 0.160 0.000 -0.000 -0.000 3/18144 1000.0 0.747 0.747 0.159 0.000 -0.000 -0.000 3/18144 Thermal conductivity related properties were written into "kappa-m31224.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:36:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|