----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:39:03]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [4 4 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) Number of symmetry operations in supercell: 384 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.596976459491374 0.000000000000000 0.000000000000000 b -1.798488229745687 3.115072990734138 0.000000000000000 c 0.000000000000000 0.000000000000000 13.574986819999999 Atomic positions (fractional): *1 O 0.66666666666667 0.33333333333333 0.08484811969791 15.999 2 O 0.33333333333333 0.66666666666667 0.58484811969791 15.999 3 O 0.66666666666667 0.33333333333333 0.41515188030209 15.999 4 O 0.33333333333333 0.66666666666667 0.91515188030209 15.999 *5 Cs 0.66666666666667 0.33333333333333 0.75000000000000 132.905 6 Cs 0.33333333333333 0.66666666666667 0.25000000000000 132.905 *7 Sm 0.00000000000000 0.00000000000000 0.50000000000000 150.360 8 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.596976459491374 0.000000000000000 0.000000000000000 b -1.798488229745687 3.115072990734138 0.000000000000000 c 0.000000000000000 0.000000000000000 13.574986819999999 Atomic positions (fractional): *1 O 0.66666666666667 0.33333333333333 0.08484811969791 15.999 > 1 2 O 0.33333333333333 0.66666666666667 0.58484811969791 15.999 > 2 3 O 0.66666666666667 0.33333333333333 0.41515188030209 15.999 > 3 4 O 0.33333333333333 0.66666666666667 0.91515188030209 15.999 > 4 *5 Cs 0.66666666666667 0.33333333333333 0.75000000000000 132.905 > 5 6 Cs 0.33333333333333 0.66666666666667 0.25000000000000 132.905 > 6 *7 Sm 0.00000000000000 0.00000000000000 0.50000000000000 150.360 > 7 8 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.387905837965496 0.000000000000000 0.000000000000000 b -7.193952918982748 12.460291962936552 0.000000000000000 c 0.000000000000000 0.000000000000000 13.574986819999999 Atomic positions (fractional): *1 O 0.16666666666667 0.08333333333333 0.08484811969791 15.999 > 1 2 O 0.41666666666667 0.08333333333333 0.08484811969791 15.999 > 1 3 O 0.66666666666667 0.08333333333333 0.08484811969791 15.999 > 1 4 O 0.91666666666667 0.08333333333333 0.08484811969791 15.999 > 1 5 O 0.16666666666667 0.33333333333333 0.08484811969791 15.999 > 1 6 O 0.41666666666667 0.33333333333333 0.08484811969791 15.999 > 1 7 O 0.66666666666667 0.33333333333333 0.08484811969791 15.999 > 1 8 O 0.91666666666667 0.33333333333333 0.08484811969791 15.999 > 1 9 O 0.16666666666667 0.58333333333333 0.08484811969791 15.999 > 1 10 O 0.41666666666667 0.58333333333333 0.08484811969791 15.999 > 1 11 O 0.66666666666667 0.58333333333333 0.08484811969791 15.999 > 1 12 O 0.91666666666667 0.58333333333333 0.08484811969791 15.999 > 1 13 O 0.16666666666667 0.83333333333333 0.08484811969791 15.999 > 1 14 O 0.41666666666667 0.83333333333333 0.08484811969791 15.999 > 1 15 O 0.66666666666667 0.83333333333333 0.08484811969791 15.999 > 1 16 O 0.91666666666667 0.83333333333333 0.08484811969791 15.999 > 1 17 O 0.08333333333333 0.16666666666667 0.58484811969791 15.999 > 2 18 O 0.33333333333333 0.16666666666667 0.58484811969791 15.999 > 2 19 O 0.58333333333333 0.16666666666667 0.58484811969791 15.999 > 2 20 O 0.83333333333333 0.16666666666667 0.58484811969791 15.999 > 2 21 O 0.08333333333333 0.41666666666667 0.58484811969791 15.999 > 2 22 O 0.33333333333333 0.41666666666667 0.58484811969791 15.999 > 2 23 O 0.58333333333333 0.41666666666667 0.58484811969791 15.999 > 2 24 O 0.83333333333333 0.41666666666667 0.58484811969791 15.999 > 2 25 O 0.08333333333333 0.66666666666667 0.58484811969791 15.999 > 2 26 O 0.33333333333333 0.66666666666667 0.58484811969791 15.999 > 2 27 O 0.58333333333333 0.66666666666667 0.58484811969791 15.999 > 2 28 O 0.83333333333333 0.66666666666667 0.58484811969791 15.999 > 2 29 O 0.08333333333333 0.91666666666667 0.58484811969791 15.999 > 2 30 O 0.33333333333333 0.91666666666667 0.58484811969791 15.999 > 2 31 O 0.58333333333333 0.91666666666667 0.58484811969791 15.999 > 2 32 O 0.83333333333333 0.91666666666667 0.58484811969791 15.999 > 2 33 O 0.16666666666667 0.08333333333333 0.41515188030209 15.999 > 3 34 O 0.41666666666667 0.08333333333333 0.41515188030209 15.999 > 3 35 O 0.66666666666667 0.08333333333333 0.41515188030209 15.999 > 3 36 O 0.91666666666667 0.08333333333333 0.41515188030209 15.999 > 3 37 O 0.16666666666667 0.33333333333333 0.41515188030209 15.999 > 3 38 O 0.41666666666667 0.33333333333333 0.41515188030209 15.999 > 3 39 O 0.66666666666667 0.33333333333333 0.41515188030209 15.999 > 3 40 O 0.91666666666667 0.33333333333333 0.41515188030209 15.999 > 3 41 O 0.16666666666667 0.58333333333333 0.41515188030209 15.999 > 3 42 O 0.41666666666667 0.58333333333333 0.41515188030209 15.999 > 3 43 O 0.66666666666667 0.58333333333333 0.41515188030209 15.999 > 3 44 O 0.91666666666667 0.58333333333333 0.41515188030209 15.999 > 3 45 O 0.16666666666667 0.83333333333333 0.41515188030209 15.999 > 3 46 O 0.41666666666667 0.83333333333333 0.41515188030209 15.999 > 3 47 O 0.66666666666667 0.83333333333333 0.41515188030209 15.999 > 3 48 O 0.91666666666667 0.83333333333333 0.41515188030209 15.999 > 3 49 O 0.08333333333333 0.16666666666667 0.91515188030209 15.999 > 4 50 O 0.33333333333333 0.16666666666667 0.91515188030209 15.999 > 4 51 O 0.58333333333333 0.16666666666667 0.91515188030209 15.999 > 4 52 O 0.83333333333333 0.16666666666667 0.91515188030209 15.999 > 4 53 O 0.08333333333333 0.41666666666667 0.91515188030209 15.999 > 4 54 O 0.33333333333333 0.41666666666667 0.91515188030209 15.999 > 4 55 O 0.58333333333333 0.41666666666667 0.91515188030209 15.999 > 4 56 O 0.83333333333333 0.41666666666667 0.91515188030209 15.999 > 4 57 O 0.08333333333333 0.66666666666667 0.91515188030209 15.999 > 4 58 O 0.33333333333333 0.66666666666667 0.91515188030209 15.999 > 4 59 O 0.58333333333333 0.66666666666667 0.91515188030209 15.999 > 4 60 O 0.83333333333333 0.66666666666667 0.91515188030209 15.999 > 4 61 O 0.08333333333333 0.91666666666667 0.91515188030209 15.999 > 4 62 O 0.33333333333333 0.91666666666667 0.91515188030209 15.999 > 4 63 O 0.58333333333333 0.91666666666667 0.91515188030209 15.999 > 4 64 O 0.83333333333333 0.91666666666667 0.91515188030209 15.999 > 4 *65 Cs 0.16666666666667 0.08333333333333 0.75000000000000 132.905 > 5 66 Cs 0.41666666666667 0.08333333333333 0.75000000000000 132.905 > 5 67 Cs 0.66666666666667 0.08333333333333 0.75000000000000 132.905 > 5 68 Cs 0.91666666666667 0.08333333333333 0.75000000000000 132.905 > 5 69 Cs 0.16666666666667 0.33333333333333 0.75000000000000 132.905 > 5 70 Cs 0.41666666666667 0.33333333333333 0.75000000000000 132.905 > 5 71 Cs 0.66666666666667 0.33333333333333 0.75000000000000 132.905 > 5 72 Cs 0.91666666666667 0.33333333333333 0.75000000000000 132.905 > 5 73 Cs 0.16666666666667 0.58333333333333 0.75000000000000 132.905 > 5 74 Cs 0.41666666666667 0.58333333333333 0.75000000000000 132.905 > 5 75 Cs 0.66666666666667 0.58333333333333 0.75000000000000 132.905 > 5 76 Cs 0.91666666666667 0.58333333333333 0.75000000000000 132.905 > 5 77 Cs 0.16666666666667 0.83333333333333 0.75000000000000 132.905 > 5 78 Cs 0.41666666666667 0.83333333333333 0.75000000000000 132.905 > 5 79 Cs 0.66666666666667 0.83333333333333 0.75000000000000 132.905 > 5 80 Cs 0.91666666666667 0.83333333333333 0.75000000000000 132.905 > 5 81 Cs 0.08333333333333 0.16666666666667 0.25000000000000 132.905 > 6 82 Cs 0.33333333333333 0.16666666666667 0.25000000000000 132.905 > 6 83 Cs 0.58333333333333 0.16666666666667 0.25000000000000 132.905 > 6 84 Cs 0.83333333333333 0.16666666666667 0.25000000000000 132.905 > 6 85 Cs 0.08333333333333 0.41666666666667 0.25000000000000 132.905 > 6 86 Cs 0.33333333333333 0.41666666666667 0.25000000000000 132.905 > 6 87 Cs 0.58333333333333 0.41666666666667 0.25000000000000 132.905 > 6 88 Cs 0.83333333333333 0.41666666666667 0.25000000000000 132.905 > 6 89 Cs 0.08333333333333 0.66666666666667 0.25000000000000 132.905 > 6 90 Cs 0.33333333333333 0.66666666666667 0.25000000000000 132.905 > 6 91 Cs 0.58333333333333 0.66666666666667 0.25000000000000 132.905 > 6 92 Cs 0.83333333333333 0.66666666666667 0.25000000000000 132.905 > 6 93 Cs 0.08333333333333 0.91666666666667 0.25000000000000 132.905 > 6 94 Cs 0.33333333333333 0.91666666666667 0.25000000000000 132.905 > 6 95 Cs 0.58333333333333 0.91666666666667 0.25000000000000 132.905 > 6 96 Cs 0.83333333333333 0.91666666666667 0.25000000000000 132.905 > 6 *97 Sm 0.00000000000000 0.00000000000000 0.50000000000000 150.360 > 7 98 Sm 0.25000000000000 0.00000000000000 0.50000000000000 150.360 > 7 99 Sm 0.50000000000000 0.00000000000000 0.50000000000000 150.360 > 7 100 Sm 0.75000000000000 0.00000000000000 0.50000000000000 150.360 > 7 101 Sm 0.00000000000000 0.25000000000000 0.50000000000000 150.360 > 7 102 Sm 0.25000000000000 0.25000000000000 0.50000000000000 150.360 > 7 103 Sm 0.50000000000000 0.25000000000000 0.50000000000000 150.360 > 7 104 Sm 0.75000000000000 0.25000000000000 0.50000000000000 150.360 > 7 105 Sm 0.00000000000000 0.50000000000000 0.50000000000000 150.360 > 7 106 Sm 0.25000000000000 0.50000000000000 0.50000000000000 150.360 > 7 107 Sm 0.50000000000000 0.50000000000000 0.50000000000000 150.360 > 7 108 Sm 0.75000000000000 0.50000000000000 0.50000000000000 150.360 > 7 109 Sm 0.00000000000000 0.75000000000000 0.50000000000000 150.360 > 7 110 Sm 0.25000000000000 0.75000000000000 0.50000000000000 150.360 > 7 111 Sm 0.50000000000000 0.75000000000000 0.50000000000000 150.360 > 7 112 Sm 0.75000000000000 0.75000000000000 0.50000000000000 150.360 > 7 113 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 > 8 114 Sm 0.25000000000000 0.00000000000000 0.00000000000000 150.360 > 8 115 Sm 0.50000000000000 0.00000000000000 0.00000000000000 150.360 > 8 116 Sm 0.75000000000000 0.00000000000000 0.00000000000000 150.360 > 8 117 Sm 0.00000000000000 0.25000000000000 0.00000000000000 150.360 > 8 118 Sm 0.25000000000000 0.25000000000000 0.00000000000000 150.360 > 8 119 Sm 0.50000000000000 0.25000000000000 0.00000000000000 150.360 > 8 120 Sm 0.75000000000000 0.25000000000000 0.00000000000000 150.360 > 8 121 Sm 0.00000000000000 0.50000000000000 0.00000000000000 150.360 > 8 122 Sm 0.25000000000000 0.50000000000000 0.00000000000000 150.360 > 8 123 Sm 0.50000000000000 0.50000000000000 0.00000000000000 150.360 > 8 124 Sm 0.75000000000000 0.50000000000000 0.00000000000000 150.360 > 8 125 Sm 0.00000000000000 0.75000000000000 0.00000000000000 150.360 > 8 126 Sm 0.25000000000000 0.75000000000000 0.00000000000000 150.360 > 8 127 Sm 0.50000000000000 0.75000000000000 0.00000000000000 150.360 > 8 128 Sm 0.75000000000000 0.75000000000000 0.00000000000000 150.360 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3777769 0.0000000 0.0000000 0.0000000 4.3777769 0.0000000 0.0000000 0.0000000 4.1735965 -------------------------- Born effective charges -------------------------- 1 O -2.7556898 -0.0000000 0.0000000 -0.0000000 -2.7556898 0.0000000 0.0000000 0.0000000 -2.4541127 2 O -2.7556898 -0.0000000 0.0000000 -0.0000000 -2.7556898 0.0000000 0.0000000 0.0000000 -2.4541127 3 O -2.7556898 -0.0000000 0.0000000 -0.0000000 -2.7556898 0.0000000 0.0000000 0.0000000 -2.4541127 4 O -2.7556898 -0.0000000 0.0000000 -0.0000000 -2.7556898 0.0000000 0.0000000 0.0000000 -2.4541127 5 Cs 1.0957875 -0.0000000 0.0000000 0.0000000 1.0957875 0.0000000 0.0000000 0.0000000 1.9586325 6 Cs 1.0957875 -0.0000000 0.0000000 0.0000000 1.0957875 0.0000000 0.0000000 0.0000000 1.9586325 7 Sm 4.4155921 0.0000000 0.0000000 0.0000000 4.4155921 0.0000000 0.0000000 0.0000000 2.9495929 8 Sm 4.4155921 0.0000000 0.0000000 0.0000000 4.4155921 0.0000000 0.0000000 0.0000000 2.9495929 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 384/384 Permutation basis: 5136/5136 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 259 Number of blocks in projector: 213 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 76 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 60 Use standard eigh solver. Tree of FC basis block matrices: - (259, 253), data: False |-- (60, 57), data: True |-- (76, 76), data: True |-- (123, 120), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.016 Solver_block: 80 / 80 - Time: 0.177 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.195 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 384/384 Permutation basis: 5136/5136 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 259 Number of blocks in projector: 213 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 76 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 60 Use standard eigh solver. Tree of FC basis block matrices: - (259, 253), data: False |-- (60, 57), data: True |-- (76, 76), data: True |-- (123, 120), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:39:09]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:39:09]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [4 4 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.596976459491374 0.000000000000000 0.000000000000000 b -1.798488229745687 3.115072990734138 0.000000000000000 c 0.000000000000000 0.000000000000000 13.574986819999999 Atomic positions (fractional): 1 O 0.66666666666667 0.33333333333333 0.08484811969791 15.999 2 O 0.33333333333333 0.66666666666667 0.58484811969791 15.999 3 O 0.66666666666667 0.33333333333333 0.41515188030209 15.999 4 O 0.33333333333333 0.66666666666667 0.91515188030209 15.999 5 Cs 0.66666666666667 0.33333333333333 0.75000000000000 132.905 6 Cs 0.33333333333333 0.66666666666667 0.25000000000000 132.905 7 Sm 0.00000000000000 0.00000000000000 0.50000000000000 150.360 8 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.387905837965496 0.000000000000000 0.000000000000000 b -7.193952918982748 12.460291962936552 0.000000000000000 c 0.000000000000000 0.000000000000000 13.574986819999999 Atomic positions (fractional): 1 O 0.16666666666667 0.08333333333333 0.08484811969791 15.999 > 1 2 O 0.41666666666667 0.08333333333333 0.08484811969791 15.999 > 1 3 O 0.66666666666667 0.08333333333333 0.08484811969791 15.999 > 1 4 O 0.91666666666667 0.08333333333333 0.08484811969791 15.999 > 1 5 O 0.16666666666667 0.33333333333333 0.08484811969791 15.999 > 1 6 O 0.41666666666667 0.33333333333333 0.08484811969791 15.999 > 1 7 O 0.66666666666667 0.33333333333333 0.08484811969791 15.999 > 1 8 O 0.91666666666667 0.33333333333333 0.08484811969791 15.999 > 1 9 O 0.16666666666667 0.58333333333333 0.08484811969791 15.999 > 1 10 O 0.41666666666667 0.58333333333333 0.08484811969791 15.999 > 1 11 O 0.66666666666667 0.58333333333333 0.08484811969791 15.999 > 1 12 O 0.91666666666667 0.58333333333333 0.08484811969791 15.999 > 1 13 O 0.16666666666667 0.83333333333333 0.08484811969791 15.999 > 1 14 O 0.41666666666667 0.83333333333333 0.08484811969791 15.999 > 1 15 O 0.66666666666667 0.83333333333333 0.08484811969791 15.999 > 1 16 O 0.91666666666667 0.83333333333333 0.08484811969791 15.999 > 1 17 O 0.08333333333333 0.16666666666667 0.58484811969791 15.999 > 17 18 O 0.33333333333333 0.16666666666667 0.58484811969791 15.999 > 17 19 O 0.58333333333333 0.16666666666667 0.58484811969791 15.999 > 17 20 O 0.83333333333333 0.16666666666667 0.58484811969791 15.999 > 17 21 O 0.08333333333333 0.41666666666667 0.58484811969791 15.999 > 17 22 O 0.33333333333333 0.41666666666667 0.58484811969791 15.999 > 17 23 O 0.58333333333333 0.41666666666667 0.58484811969791 15.999 > 17 24 O 0.83333333333333 0.41666666666667 0.58484811969791 15.999 > 17 25 O 0.08333333333333 0.66666666666667 0.58484811969791 15.999 > 17 26 O 0.33333333333333 0.66666666666667 0.58484811969791 15.999 > 17 27 O 0.58333333333333 0.66666666666667 0.58484811969791 15.999 > 17 28 O 0.83333333333333 0.66666666666667 0.58484811969791 15.999 > 17 29 O 0.08333333333333 0.91666666666667 0.58484811969791 15.999 > 17 30 O 0.33333333333333 0.91666666666667 0.58484811969791 15.999 > 17 31 O 0.58333333333333 0.91666666666667 0.58484811969791 15.999 > 17 32 O 0.83333333333333 0.91666666666667 0.58484811969791 15.999 > 17 33 O 0.16666666666667 0.08333333333333 0.41515188030209 15.999 > 33 34 O 0.41666666666667 0.08333333333333 0.41515188030209 15.999 > 33 35 O 0.66666666666667 0.08333333333333 0.41515188030209 15.999 > 33 36 O 0.91666666666667 0.08333333333333 0.41515188030209 15.999 > 33 37 O 0.16666666666667 0.33333333333333 0.41515188030209 15.999 > 33 38 O 0.41666666666667 0.33333333333333 0.41515188030209 15.999 > 33 39 O 0.66666666666667 0.33333333333333 0.41515188030209 15.999 > 33 40 O 0.91666666666667 0.33333333333333 0.41515188030209 15.999 > 33 41 O 0.16666666666667 0.58333333333333 0.41515188030209 15.999 > 33 42 O 0.41666666666667 0.58333333333333 0.41515188030209 15.999 > 33 43 O 0.66666666666667 0.58333333333333 0.41515188030209 15.999 > 33 44 O 0.91666666666667 0.58333333333333 0.41515188030209 15.999 > 33 45 O 0.16666666666667 0.83333333333333 0.41515188030209 15.999 > 33 46 O 0.41666666666667 0.83333333333333 0.41515188030209 15.999 > 33 47 O 0.66666666666667 0.83333333333333 0.41515188030209 15.999 > 33 48 O 0.91666666666667 0.83333333333333 0.41515188030209 15.999 > 33 49 O 0.08333333333333 0.16666666666667 0.91515188030209 15.999 > 49 50 O 0.33333333333333 0.16666666666667 0.91515188030209 15.999 > 49 51 O 0.58333333333333 0.16666666666667 0.91515188030209 15.999 > 49 52 O 0.83333333333333 0.16666666666667 0.91515188030209 15.999 > 49 53 O 0.08333333333333 0.41666666666667 0.91515188030209 15.999 > 49 54 O 0.33333333333333 0.41666666666667 0.91515188030209 15.999 > 49 55 O 0.58333333333333 0.41666666666667 0.91515188030209 15.999 > 49 56 O 0.83333333333333 0.41666666666667 0.91515188030209 15.999 > 49 57 O 0.08333333333333 0.66666666666667 0.91515188030209 15.999 > 49 58 O 0.33333333333333 0.66666666666667 0.91515188030209 15.999 > 49 59 O 0.58333333333333 0.66666666666667 0.91515188030209 15.999 > 49 60 O 0.83333333333333 0.66666666666667 0.91515188030209 15.999 > 49 61 O 0.08333333333333 0.91666666666667 0.91515188030209 15.999 > 49 62 O 0.33333333333333 0.91666666666667 0.91515188030209 15.999 > 49 63 O 0.58333333333333 0.91666666666667 0.91515188030209 15.999 > 49 64 O 0.83333333333333 0.91666666666667 0.91515188030209 15.999 > 49 65 Cs 0.16666666666667 0.08333333333333 0.75000000000000 132.905 > 65 66 Cs 0.41666666666667 0.08333333333333 0.75000000000000 132.905 > 65 67 Cs 0.66666666666667 0.08333333333333 0.75000000000000 132.905 > 65 68 Cs 0.91666666666667 0.08333333333333 0.75000000000000 132.905 > 65 69 Cs 0.16666666666667 0.33333333333333 0.75000000000000 132.905 > 65 70 Cs 0.41666666666667 0.33333333333333 0.75000000000000 132.905 > 65 71 Cs 0.66666666666667 0.33333333333333 0.75000000000000 132.905 > 65 72 Cs 0.91666666666667 0.33333333333333 0.75000000000000 132.905 > 65 73 Cs 0.16666666666667 0.58333333333333 0.75000000000000 132.905 > 65 74 Cs 0.41666666666667 0.58333333333333 0.75000000000000 132.905 > 65 75 Cs 0.66666666666667 0.58333333333333 0.75000000000000 132.905 > 65 76 Cs 0.91666666666667 0.58333333333333 0.75000000000000 132.905 > 65 77 Cs 0.16666666666667 0.83333333333333 0.75000000000000 132.905 > 65 78 Cs 0.41666666666667 0.83333333333333 0.75000000000000 132.905 > 65 79 Cs 0.66666666666667 0.83333333333333 0.75000000000000 132.905 > 65 80 Cs 0.91666666666667 0.83333333333333 0.75000000000000 132.905 > 65 81 Cs 0.08333333333333 0.16666666666667 0.25000000000000 132.905 > 81 82 Cs 0.33333333333333 0.16666666666667 0.25000000000000 132.905 > 81 83 Cs 0.58333333333333 0.16666666666667 0.25000000000000 132.905 > 81 84 Cs 0.83333333333333 0.16666666666667 0.25000000000000 132.905 > 81 85 Cs 0.08333333333333 0.41666666666667 0.25000000000000 132.905 > 81 86 Cs 0.33333333333333 0.41666666666667 0.25000000000000 132.905 > 81 87 Cs 0.58333333333333 0.41666666666667 0.25000000000000 132.905 > 81 88 Cs 0.83333333333333 0.41666666666667 0.25000000000000 132.905 > 81 89 Cs 0.08333333333333 0.66666666666667 0.25000000000000 132.905 > 81 90 Cs 0.33333333333333 0.66666666666667 0.25000000000000 132.905 > 81 91 Cs 0.58333333333333 0.66666666666667 0.25000000000000 132.905 > 81 92 Cs 0.83333333333333 0.66666666666667 0.25000000000000 132.905 > 81 93 Cs 0.08333333333333 0.91666666666667 0.25000000000000 132.905 > 81 94 Cs 0.33333333333333 0.91666666666667 0.25000000000000 132.905 > 81 95 Cs 0.58333333333333 0.91666666666667 0.25000000000000 132.905 > 81 96 Cs 0.83333333333333 0.91666666666667 0.25000000000000 132.905 > 81 97 Sm 0.00000000000000 0.00000000000000 0.50000000000000 150.360 > 97 98 Sm 0.25000000000000 0.00000000000000 0.50000000000000 150.360 > 97 99 Sm 0.50000000000000 0.00000000000000 0.50000000000000 150.360 > 97 100 Sm 0.75000000000000 0.00000000000000 0.50000000000000 150.360 > 97 101 Sm 0.00000000000000 0.25000000000000 0.50000000000000 150.360 > 97 102 Sm 0.25000000000000 0.25000000000000 0.50000000000000 150.360 > 97 103 Sm 0.50000000000000 0.25000000000000 0.50000000000000 150.360 > 97 104 Sm 0.75000000000000 0.25000000000000 0.50000000000000 150.360 > 97 105 Sm 0.00000000000000 0.50000000000000 0.50000000000000 150.360 > 97 106 Sm 0.25000000000000 0.50000000000000 0.50000000000000 150.360 > 97 107 Sm 0.50000000000000 0.50000000000000 0.50000000000000 150.360 > 97 108 Sm 0.75000000000000 0.50000000000000 0.50000000000000 150.360 > 97 109 Sm 0.00000000000000 0.75000000000000 0.50000000000000 150.360 > 97 110 Sm 0.25000000000000 0.75000000000000 0.50000000000000 150.360 > 97 111 Sm 0.50000000000000 0.75000000000000 0.50000000000000 150.360 > 97 112 Sm 0.75000000000000 0.75000000000000 0.50000000000000 150.360 > 97 113 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 > 113 114 Sm 0.25000000000000 0.00000000000000 0.00000000000000 150.360 > 113 115 Sm 0.50000000000000 0.00000000000000 0.00000000000000 150.360 > 113 116 Sm 0.75000000000000 0.00000000000000 0.00000000000000 150.360 > 113 117 Sm 0.00000000000000 0.25000000000000 0.00000000000000 150.360 > 113 118 Sm 0.25000000000000 0.25000000000000 0.00000000000000 150.360 > 113 119 Sm 0.50000000000000 0.25000000000000 0.00000000000000 150.360 > 113 120 Sm 0.75000000000000 0.25000000000000 0.00000000000000 150.360 > 113 121 Sm 0.00000000000000 0.50000000000000 0.00000000000000 150.360 > 113 122 Sm 0.25000000000000 0.50000000000000 0.00000000000000 150.360 > 113 123 Sm 0.50000000000000 0.50000000000000 0.00000000000000 150.360 > 113 124 Sm 0.75000000000000 0.50000000000000 0.00000000000000 150.360 > 113 125 Sm 0.00000000000000 0.75000000000000 0.00000000000000 150.360 > 113 126 Sm 0.25000000000000 0.75000000000000 0.00000000000000 150.360 > 113 127 Sm 0.50000000000000 0.75000000000000 0.00000000000000 150.360 > 113 128 Sm 0.75000000000000 0.75000000000000 0.00000000000000 150.360 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3777769 0.0000000 0.0000000 0.0000000 4.3777769 0.0000000 0.0000000 0.0000000 4.1735965 -------------------------- Born effective charges -------------------------- 1 O -2.7556898 -0.0000000 0.0000000 -0.0000000 -2.7556898 0.0000000 0.0000000 0.0000000 -2.4541127 2 O -2.7556898 -0.0000000 0.0000000 -0.0000000 -2.7556898 0.0000000 0.0000000 0.0000000 -2.4541127 3 O -2.7556898 -0.0000000 0.0000000 -0.0000000 -2.7556898 0.0000000 0.0000000 0.0000000 -2.4541127 4 O -2.7556898 -0.0000000 0.0000000 -0.0000000 -2.7556898 0.0000000 0.0000000 0.0000000 -2.4541127 5 Cs 1.0957875 -0.0000000 0.0000000 0.0000000 1.0957875 0.0000000 0.0000000 0.0000000 1.9586325 6 Cs 1.0957875 -0.0000000 0.0000000 0.0000000 1.0957875 0.0000000 0.0000000 0.0000000 1.9586325 7 Sm 4.4155921 0.0000000 0.0000000 0.0000000 4.4155921 0.0000000 0.0000000 0.0000000 2.9495929 8 Sm 4.4155921 0.0000000 0.0000000 0.0000000 4.4155921 0.0000000 0.0000000 0.0000000 2.9495929 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000019 (xyx) 0.00000019 (xyx) 0.00000019 (xxy) 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 2026-01-07 22:39:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:39:17]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [4 4 1] Primitive matrix: [ 1. -0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.596976459491374 0.000000000000000 0.000000000000000 b -1.798488229745687 3.115072990734138 0.000000000000000 c 0.000000000000000 0.000000000000000 13.574986819999999 Atomic positions (fractional): 1 O 0.66666666666667 0.33333333333333 0.08484811969791 15.999 2 O 0.33333333333333 0.66666666666667 0.58484811969791 15.999 3 O 0.66666666666667 0.33333333333333 0.41515188030209 15.999 4 O 0.33333333333333 0.66666666666667 0.91515188030209 15.999 5 Cs 0.66666666666667 0.33333333333333 0.75000000000000 132.905 6 Cs 0.33333333333333 0.66666666666667 0.25000000000000 132.905 7 Sm 0.00000000000000 0.00000000000000 0.50000000000000 150.360 8 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.387905837965496 0.000000000000000 0.000000000000000 b -7.193952918982748 12.460291962936552 0.000000000000000 c 0.000000000000000 0.000000000000000 13.574986819999999 Atomic positions (fractional): 1 O 0.16666666666667 0.08333333333333 0.08484811969791 15.999 > 1 2 O 0.41666666666667 0.08333333333333 0.08484811969791 15.999 > 1 3 O 0.66666666666667 0.08333333333333 0.08484811969791 15.999 > 1 4 O 0.91666666666667 0.08333333333333 0.08484811969791 15.999 > 1 5 O 0.16666666666667 0.33333333333333 0.08484811969791 15.999 > 1 6 O 0.41666666666667 0.33333333333333 0.08484811969791 15.999 > 1 7 O 0.66666666666667 0.33333333333333 0.08484811969791 15.999 > 1 8 O 0.91666666666667 0.33333333333333 0.08484811969791 15.999 > 1 9 O 0.16666666666667 0.58333333333333 0.08484811969791 15.999 > 1 10 O 0.41666666666667 0.58333333333333 0.08484811969791 15.999 > 1 11 O 0.66666666666667 0.58333333333333 0.08484811969791 15.999 > 1 12 O 0.91666666666667 0.58333333333333 0.08484811969791 15.999 > 1 13 O 0.16666666666667 0.83333333333333 0.08484811969791 15.999 > 1 14 O 0.41666666666667 0.83333333333333 0.08484811969791 15.999 > 1 15 O 0.66666666666667 0.83333333333333 0.08484811969791 15.999 > 1 16 O 0.91666666666667 0.83333333333333 0.08484811969791 15.999 > 1 17 O 0.08333333333333 0.16666666666667 0.58484811969791 15.999 > 17 18 O 0.33333333333333 0.16666666666667 0.58484811969791 15.999 > 17 19 O 0.58333333333333 0.16666666666667 0.58484811969791 15.999 > 17 20 O 0.83333333333333 0.16666666666667 0.58484811969791 15.999 > 17 21 O 0.08333333333333 0.41666666666667 0.58484811969791 15.999 > 17 22 O 0.33333333333333 0.41666666666667 0.58484811969791 15.999 > 17 23 O 0.58333333333333 0.41666666666667 0.58484811969791 15.999 > 17 24 O 0.83333333333333 0.41666666666667 0.58484811969791 15.999 > 17 25 O 0.08333333333333 0.66666666666667 0.58484811969791 15.999 > 17 26 O 0.33333333333333 0.66666666666667 0.58484811969791 15.999 > 17 27 O 0.58333333333333 0.66666666666667 0.58484811969791 15.999 > 17 28 O 0.83333333333333 0.66666666666667 0.58484811969791 15.999 > 17 29 O 0.08333333333333 0.91666666666667 0.58484811969791 15.999 > 17 30 O 0.33333333333333 0.91666666666667 0.58484811969791 15.999 > 17 31 O 0.58333333333333 0.91666666666667 0.58484811969791 15.999 > 17 32 O 0.83333333333333 0.91666666666667 0.58484811969791 15.999 > 17 33 O 0.16666666666667 0.08333333333333 0.41515188030209 15.999 > 33 34 O 0.41666666666667 0.08333333333333 0.41515188030209 15.999 > 33 35 O 0.66666666666667 0.08333333333333 0.41515188030209 15.999 > 33 36 O 0.91666666666667 0.08333333333333 0.41515188030209 15.999 > 33 37 O 0.16666666666667 0.33333333333333 0.41515188030209 15.999 > 33 38 O 0.41666666666667 0.33333333333333 0.41515188030209 15.999 > 33 39 O 0.66666666666667 0.33333333333333 0.41515188030209 15.999 > 33 40 O 0.91666666666667 0.33333333333333 0.41515188030209 15.999 > 33 41 O 0.16666666666667 0.58333333333333 0.41515188030209 15.999 > 33 42 O 0.41666666666667 0.58333333333333 0.41515188030209 15.999 > 33 43 O 0.66666666666667 0.58333333333333 0.41515188030209 15.999 > 33 44 O 0.91666666666667 0.58333333333333 0.41515188030209 15.999 > 33 45 O 0.16666666666667 0.83333333333333 0.41515188030209 15.999 > 33 46 O 0.41666666666667 0.83333333333333 0.41515188030209 15.999 > 33 47 O 0.66666666666667 0.83333333333333 0.41515188030209 15.999 > 33 48 O 0.91666666666667 0.83333333333333 0.41515188030209 15.999 > 33 49 O 0.08333333333333 0.16666666666667 0.91515188030209 15.999 > 49 50 O 0.33333333333333 0.16666666666667 0.91515188030209 15.999 > 49 51 O 0.58333333333333 0.16666666666667 0.91515188030209 15.999 > 49 52 O 0.83333333333333 0.16666666666667 0.91515188030209 15.999 > 49 53 O 0.08333333333333 0.41666666666667 0.91515188030209 15.999 > 49 54 O 0.33333333333333 0.41666666666667 0.91515188030209 15.999 > 49 55 O 0.58333333333333 0.41666666666667 0.91515188030209 15.999 > 49 56 O 0.83333333333333 0.41666666666667 0.91515188030209 15.999 > 49 57 O 0.08333333333333 0.66666666666667 0.91515188030209 15.999 > 49 58 O 0.33333333333333 0.66666666666667 0.91515188030209 15.999 > 49 59 O 0.58333333333333 0.66666666666667 0.91515188030209 15.999 > 49 60 O 0.83333333333333 0.66666666666667 0.91515188030209 15.999 > 49 61 O 0.08333333333333 0.91666666666667 0.91515188030209 15.999 > 49 62 O 0.33333333333333 0.91666666666667 0.91515188030209 15.999 > 49 63 O 0.58333333333333 0.91666666666667 0.91515188030209 15.999 > 49 64 O 0.83333333333333 0.91666666666667 0.91515188030209 15.999 > 49 65 Cs 0.16666666666667 0.08333333333333 0.75000000000000 132.905 > 65 66 Cs 0.41666666666667 0.08333333333333 0.75000000000000 132.905 > 65 67 Cs 0.66666666666667 0.08333333333333 0.75000000000000 132.905 > 65 68 Cs 0.91666666666667 0.08333333333333 0.75000000000000 132.905 > 65 69 Cs 0.16666666666667 0.33333333333333 0.75000000000000 132.905 > 65 70 Cs 0.41666666666667 0.33333333333333 0.75000000000000 132.905 > 65 71 Cs 0.66666666666667 0.33333333333333 0.75000000000000 132.905 > 65 72 Cs 0.91666666666667 0.33333333333333 0.75000000000000 132.905 > 65 73 Cs 0.16666666666667 0.58333333333333 0.75000000000000 132.905 > 65 74 Cs 0.41666666666667 0.58333333333333 0.75000000000000 132.905 > 65 75 Cs 0.66666666666667 0.58333333333333 0.75000000000000 132.905 > 65 76 Cs 0.91666666666667 0.58333333333333 0.75000000000000 132.905 > 65 77 Cs 0.16666666666667 0.83333333333333 0.75000000000000 132.905 > 65 78 Cs 0.41666666666667 0.83333333333333 0.75000000000000 132.905 > 65 79 Cs 0.66666666666667 0.83333333333333 0.75000000000000 132.905 > 65 80 Cs 0.91666666666667 0.83333333333333 0.75000000000000 132.905 > 65 81 Cs 0.08333333333333 0.16666666666667 0.25000000000000 132.905 > 81 82 Cs 0.33333333333333 0.16666666666667 0.25000000000000 132.905 > 81 83 Cs 0.58333333333333 0.16666666666667 0.25000000000000 132.905 > 81 84 Cs 0.83333333333333 0.16666666666667 0.25000000000000 132.905 > 81 85 Cs 0.08333333333333 0.41666666666667 0.25000000000000 132.905 > 81 86 Cs 0.33333333333333 0.41666666666667 0.25000000000000 132.905 > 81 87 Cs 0.58333333333333 0.41666666666667 0.25000000000000 132.905 > 81 88 Cs 0.83333333333333 0.41666666666667 0.25000000000000 132.905 > 81 89 Cs 0.08333333333333 0.66666666666667 0.25000000000000 132.905 > 81 90 Cs 0.33333333333333 0.66666666666667 0.25000000000000 132.905 > 81 91 Cs 0.58333333333333 0.66666666666667 0.25000000000000 132.905 > 81 92 Cs 0.83333333333333 0.66666666666667 0.25000000000000 132.905 > 81 93 Cs 0.08333333333333 0.91666666666667 0.25000000000000 132.905 > 81 94 Cs 0.33333333333333 0.91666666666667 0.25000000000000 132.905 > 81 95 Cs 0.58333333333333 0.91666666666667 0.25000000000000 132.905 > 81 96 Cs 0.83333333333333 0.91666666666667 0.25000000000000 132.905 > 81 97 Sm 0.00000000000000 0.00000000000000 0.50000000000000 150.360 > 97 98 Sm 0.25000000000000 0.00000000000000 0.50000000000000 150.360 > 97 99 Sm 0.50000000000000 0.00000000000000 0.50000000000000 150.360 > 97 100 Sm 0.75000000000000 0.00000000000000 0.50000000000000 150.360 > 97 101 Sm 0.00000000000000 0.25000000000000 0.50000000000000 150.360 > 97 102 Sm 0.25000000000000 0.25000000000000 0.50000000000000 150.360 > 97 103 Sm 0.50000000000000 0.25000000000000 0.50000000000000 150.360 > 97 104 Sm 0.75000000000000 0.25000000000000 0.50000000000000 150.360 > 97 105 Sm 0.00000000000000 0.50000000000000 0.50000000000000 150.360 > 97 106 Sm 0.25000000000000 0.50000000000000 0.50000000000000 150.360 > 97 107 Sm 0.50000000000000 0.50000000000000 0.50000000000000 150.360 > 97 108 Sm 0.75000000000000 0.50000000000000 0.50000000000000 150.360 > 97 109 Sm 0.00000000000000 0.75000000000000 0.50000000000000 150.360 > 97 110 Sm 0.25000000000000 0.75000000000000 0.50000000000000 150.360 > 97 111 Sm 0.50000000000000 0.75000000000000 0.50000000000000 150.360 > 97 112 Sm 0.75000000000000 0.75000000000000 0.50000000000000 150.360 > 97 113 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 > 113 114 Sm 0.25000000000000 0.00000000000000 0.00000000000000 150.360 > 113 115 Sm 0.50000000000000 0.00000000000000 0.00000000000000 150.360 > 113 116 Sm 0.75000000000000 0.00000000000000 0.00000000000000 150.360 > 113 117 Sm 0.00000000000000 0.25000000000000 0.00000000000000 150.360 > 113 118 Sm 0.25000000000000 0.25000000000000 0.00000000000000 150.360 > 113 119 Sm 0.50000000000000 0.25000000000000 0.00000000000000 150.360 > 113 120 Sm 0.75000000000000 0.25000000000000 0.00000000000000 150.360 > 113 121 Sm 0.00000000000000 0.50000000000000 0.00000000000000 150.360 > 113 122 Sm 0.25000000000000 0.50000000000000 0.00000000000000 150.360 > 113 123 Sm 0.50000000000000 0.50000000000000 0.00000000000000 150.360 > 113 124 Sm 0.75000000000000 0.50000000000000 0.00000000000000 150.360 > 113 125 Sm 0.00000000000000 0.75000000000000 0.00000000000000 150.360 > 113 126 Sm 0.25000000000000 0.75000000000000 0.00000000000000 150.360 > 113 127 Sm 0.50000000000000 0.75000000000000 0.00000000000000 150.360 > 113 128 Sm 0.75000000000000 0.75000000000000 0.00000000000000 150.360 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.3777769 0.0000000 0.0000000 0.0000000 4.3777769 0.0000000 0.0000000 0.0000000 4.1735965 -------------------------- Born effective charges -------------------------- 1 O -2.7556898 -0.0000000 0.0000000 -0.0000000 -2.7556898 0.0000000 0.0000000 0.0000000 -2.4541127 2 O -2.7556898 -0.0000000 0.0000000 -0.0000000 -2.7556898 0.0000000 0.0000000 0.0000000 -2.4541127 3 O -2.7556898 -0.0000000 0.0000000 -0.0000000 -2.7556898 0.0000000 0.0000000 0.0000000 -2.4541127 4 O -2.7556898 -0.0000000 0.0000000 -0.0000000 -2.7556898 0.0000000 0.0000000 0.0000000 -2.4541127 5 Cs 1.0957875 -0.0000000 0.0000000 0.0000000 1.0957875 0.0000000 0.0000000 0.0000000 1.9586325 6 Cs 1.0957875 -0.0000000 0.0000000 0.0000000 1.0957875 0.0000000 0.0000000 0.0000000 1.9586325 7 Sm 4.4155921 0.0000000 0.0000000 0.0000000 4.4155921 0.0000000 0.0000000 0.0000000 2.9495929 8 Sm 4.4155921 0.0000000 0.0000000 0.0000000 4.4155921 0.0000000 0.0000000 0.0000000 2.9495929 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000019 (xyx) 0.00000019 (xyx) 0.00000019 (xxy) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 16 16 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.78, Number of G-points: 291, Lambda: 0.17 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/90) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 1.075 ( 0.000 0.000 0.000) 0.000 1.075 ( 0.000 0.000 0.000) 0.000 1.358 ( 0.000 0.000 0.000) 0.000 1.358 ( 0.000 0.000 0.000) 0.000 1.742 ( 0.000 0.000 0.000) 0.000 1.742 ( 0.000 0.000 0.000) 0.000 2.833 ( 0.000 0.000 0.000) 0.000 3.201 ( 0.000 0.000 0.000) 0.000 3.478 ( 0.000 0.000 0.000) 0.000 6.259 ( 0.000 0.000 0.000) 0.000 6.259 ( 0.000 0.000 0.000) 0.000 6.298 ( 0.000 0.000 0.000) 0.000 6.298 ( 0.000 0.000 0.000) 0.000 8.520 ( 0.000 0.000 0.000) 0.000 10.122 ( 0.000 0.000 0.000) 0.000 10.122 ( 0.000 0.000 0.000) 0.000 10.157 ( 0.000 0.000 0.000) 0.000 10.157 ( 0.000 0.000 0.000) 0.000 13.338 ( 0.000 0.000 0.000) 0.000 13.377 ( 0.000 0.000 0.000) 0.000 13.528 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/90) ======================= q-point: ( 0.06 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.351 ( 14.945 8.629 0.000) 17.257 0.590 ( 24.066 13.895 0.000) 27.789 1.000 ( 39.713 22.928 0.000) 45.857 1.282 ( 15.837 9.144 0.000) 18.287 1.392 ( 2.919 1.685 0.000) 3.370 1.498 ( 11.141 6.432 0.000) 12.864 1.537 ( 32.086 18.525 0.000) 37.050 1.802 ( 5.171 2.986 0.000) 5.971 1.966 ( 18.624 10.752 0.000) 21.505 2.821 ( -0.599 -0.346 0.000) 0.691 3.055 ( -8.233 -4.753 0.000) 9.507 3.484 ( 0.444 0.256 0.000) 0.512 6.352 ( 7.780 4.492 0.000) 8.983 6.376 ( 6.456 3.727 0.000) 7.455 6.950 ( 49.256 28.438 0.000) 56.876 8.408 ( -9.124 -5.268 0.000) 10.535 9.874 ( -22.933 -13.240 0.000) 26.480 10.080 ( -3.433 -1.982 0.000) 3.964 10.114 ( -3.615 -2.087 0.000) 4.174 10.157 ( 2.630 1.518 0.000) 3.037 12.947 ( -23.317 -13.462 0.000) 26.924 13.343 ( -15.301 -8.834 0.000) 17.668 13.375 ( 0.324 0.187 0.000) 0.374 13.828 ( 11.904 6.873 0.000) 13.745 ======================= Grid point 2 (3/90) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( 14.018 8.093 0.000) 16.186 1.088 ( 18.551 10.711 0.000) 21.421 1.487 ( 5.061 2.922 0.000) 5.844 1.710 ( 19.606 11.320 0.000) 22.639 1.769 ( 26.350 15.213 0.000) 30.427 1.808 ( 14.593 8.425 0.000) 16.851 1.981 ( 10.214 5.897 0.000) 11.794 2.229 ( 20.091 11.600 0.000) 23.199 2.608 ( 35.042 20.232 0.000) 40.463 2.840 ( 3.294 1.902 0.000) 3.804 3.024 ( 11.032 6.369 0.000) 12.739 3.498 ( 0.849 0.490 0.000) 0.980 6.578 ( 10.472 6.046 0.000) 12.092 6.595 ( 12.451 7.189 0.000) 14.378 8.057 ( 35.100 20.265 0.000) 40.530 8.143 ( -8.141 -4.700 0.000) 9.400 9.204 ( -32.314 -18.657 0.000) 37.313 9.975 ( -5.231 -3.020 0.000) 6.040 10.000 ( -5.857 -3.382 0.000) 6.763 10.218 ( 2.167 1.251 0.000) 2.502 12.342 ( -28.560 -16.489 0.000) 32.979 12.862 ( -25.216 -14.558 0.000) 29.116 13.424 ( 4.524 2.612 0.000) 5.224 14.049 ( 7.170 4.140 0.000) 8.280 ======================= Grid point 3 (4/90) ======================= q-point: ( 0.19 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.996 ( 12.508 7.221 0.000) 14.443 1.448 ( 12.814 7.398 0.000) 14.796 1.618 ( 6.108 3.527 0.000) 7.053 2.092 ( 10.683 6.168 0.000) 12.335 2.150 ( 17.864 10.314 0.000) 20.628 2.260 ( 13.254 7.652 0.000) 15.304 2.318 ( 21.165 12.220 0.000) 24.439 2.363 ( -2.704 -1.561 0.000) 3.122 3.003 ( 10.972 6.335 0.000) 12.669 3.473 ( 37.451 21.622 0.000) 43.245 3.480 ( 5.003 2.888 0.000) 5.776 3.643 ( 28.088 16.216 0.000) 32.433 6.830 ( 10.665 6.158 0.000) 12.315 6.891 ( 12.329 7.118 0.000) 14.236 7.817 ( -13.089 -7.557 0.000) 15.114 8.479 ( -28.560 -16.489 0.000) 32.978 8.712 ( 15.830 9.139 0.000) 18.279 9.859 ( -4.381 -2.529 0.000) 5.059 9.860 ( -5.831 -3.366 0.000) 6.733 10.244 ( -0.011 -0.006 0.000) 0.012 11.638 ( -31.789 -18.354 0.000) 36.707 12.221 ( -29.213 -16.866 0.000) 33.733 13.585 ( 8.626 4.980 0.000) 9.960 14.170 ( 3.534 2.040 0.000) 4.081 ======================= Grid point 4 (5/90) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.264 ( 10.617 6.129 0.000) 12.259 1.700 ( 9.229 5.328 0.000) 10.657 1.762 ( 6.154 3.553 0.000) 7.106 2.256 ( -5.513 -3.183 0.000) 6.366 2.324 ( 9.885 5.707 0.000) 11.414 2.527 ( 14.627 8.445 0.000) 16.889 2.568 ( 12.856 7.423 0.000) 14.845 2.769 ( 17.715 10.228 0.000) 20.456 3.304 ( 13.695 7.907 0.000) 15.814 3.494 ( -0.894 -0.516 0.000) 1.033 4.289 ( 32.177 18.577 0.000) 37.155 4.368 ( 29.815 17.214 0.000) 34.428 7.055 ( 8.629 4.982 0.000) 9.964 7.146 ( 9.648 5.570 0.000) 11.140 7.558 ( -8.639 -4.988 0.000) 9.975 7.940 ( -16.943 -9.782 0.000) 19.564 8.894 ( 2.309 1.333 0.000) 2.667 9.741 ( -4.479 -2.586 0.000) 5.172 9.782 ( -2.316 -1.337 0.000) 2.674 10.219 ( -2.071 -1.196 0.000) 2.391 10.888 ( -32.560 -18.798 0.000) 37.597 11.547 ( -28.270 -16.322 0.000) 32.643 13.776 ( 6.964 4.020 0.000) 8.041 14.220 ( 0.929 0.536 0.000) 1.073 ======================= Grid point 5 (6/90) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.486 ( 8.452 4.880 0.000) 9.759 1.884 ( 6.616 3.820 0.000) 7.640 1.899 ( 5.637 3.255 0.000) 6.509 2.130 ( -5.080 -2.933 0.000) 5.866 2.554 ( 9.627 5.558 0.000) 11.117 2.825 ( 11.026 6.366 0.000) 12.732 2.840 ( 10.419 6.016 0.000) 12.031 3.135 ( 13.818 7.978 0.000) 15.956 3.446 ( -3.243 -1.872 0.000) 3.745 3.589 ( 10.151 5.861 0.000) 11.721 4.939 ( 23.646 13.652 0.000) 27.304 4.968 ( 21.409 12.361 0.000) 24.721 7.239 ( 7.640 4.411 0.000) 8.822 7.352 ( 8.648 4.993 0.000) 9.986 7.443 ( -1.019 -0.588 0.000) 1.177 7.732 ( -0.525 -0.303 0.000) 0.606 8.910 ( 0.406 0.235 0.000) 0.469 9.644 ( -4.138 -2.389 0.000) 4.778 9.736 ( -2.163 -1.249 0.000) 2.498 10.153 ( -30.297 -17.492 0.000) 34.984 10.156 ( -3.114 -1.798 0.000) 3.596 10.934 ( -24.353 -14.060 0.000) 28.121 13.880 ( 1.823 1.052 0.000) 2.105 14.217 ( -1.174 -0.678 0.000) 1.355 ======================= Grid point 6 (7/90) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.650 ( 5.450 3.146 0.000) 6.293 2.003 ( 4.032 2.328 0.000) 4.656 2.023 ( 4.657 2.689 0.000) 5.377 2.035 ( -2.842 -1.641 0.000) 3.282 2.744 ( 6.324 3.651 0.000) 7.303 3.038 ( 7.373 4.257 0.000) 8.513 3.045 ( 7.210 4.162 0.000) 8.325 3.346 ( -5.196 -3.000 0.000) 5.999 3.406 ( 9.467 5.466 0.000) 10.931 3.760 ( 4.723 2.727 0.000) 5.453 5.353 ( 12.120 6.998 0.000) 13.995 5.387 ( 15.343 8.859 0.000) 17.717 7.419 ( 7.902 4.562 0.000) 9.125 7.501 ( 5.267 3.041 0.000) 6.082 7.561 ( 9.331 5.387 0.000) 10.775 7.899 ( 13.665 7.889 0.000) 15.779 8.945 ( 2.696 1.556 0.000) 3.113 9.511 ( -24.544 -14.171 0.000) 28.341 9.539 ( -5.004 -2.889 0.000) 5.778 9.666 ( -4.001 -2.310 0.000) 4.620 10.083 ( -3.014 -1.740 0.000) 3.481 10.423 ( -19.701 -11.375 0.000) 22.749 13.869 ( -2.366 -1.366 0.000) 2.732 14.172 ( -2.445 -1.411 0.000) 2.823 ======================= Grid point 7 (8/90) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.729 ( 1.454 0.839 0.000) 1.679 2.008 ( 0.364 0.210 0.000) 0.420 2.075 ( 2.124 1.227 0.000) 2.453 2.105 ( 2.409 1.391 0.000) 2.782 2.840 ( 2.176 1.256 0.000) 2.513 3.166 ( 3.709 2.142 0.000) 4.283 3.172 ( 3.687 2.129 0.000) 4.257 3.227 ( -4.407 -2.545 0.000) 5.089 3.572 ( 4.859 2.805 0.000) 5.610 3.825 ( 1.404 0.811 0.000) 1.621 5.550 ( 5.304 3.062 0.000) 6.124 5.660 ( 8.174 4.719 0.000) 9.438 7.589 ( 6.058 3.498 0.000) 6.996 7.634 ( 5.034 2.906 0.000) 5.812 7.764 ( 7.379 4.260 0.000) 8.521 8.283 ( 17.478 10.091 0.000) 20.182 9.020 ( 3.153 1.820 0.000) 3.641 9.035 ( -16.531 -9.544 0.000) 19.088 9.424 ( -4.303 -2.484 0.000) 4.969 9.563 ( -4.227 -2.440 0.000) 4.881 10.025 ( -1.875 -1.082 0.000) 2.165 10.031 ( -13.529 -7.811 0.000) 15.622 13.799 ( -2.918 -1.685 0.000) 3.370 14.117 ( -2.033 -1.174 0.000) 2.348 ======================= Grid point 8 (9/90) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.740 ( 0.000 0.000 0.000) 0.000 2.020 ( 0.000 0.000 0.000) 0.000 2.100 ( 0.000 0.000 0.000) 0.000 2.134 ( 0.000 0.000 0.000) 0.000 2.862 ( 0.000 0.000 0.000) 0.000 3.171 ( 0.000 0.000 0.000) 0.000 3.209 ( 0.000 0.000 0.000) 0.000 3.215 ( 0.000 0.000 0.000) 0.000 3.629 ( 0.000 0.000 0.000) 0.000 3.840 ( 0.000 0.000 0.000) 0.000 5.610 ( 0.000 0.000 0.000) 0.000 5.756 ( 0.000 0.000 0.000) 0.000 7.666 ( 0.000 0.000 0.000) 0.000 7.697 ( 0.000 0.000 0.000) 0.000 7.858 ( 0.000 0.000 0.000) 0.000 8.584 ( 0.000 0.000 0.000) 0.000 8.767 ( -0.000 -0.000 0.000) 0.000 9.061 ( 0.000 0.000 0.000) 0.000 9.369 ( 0.000 0.000 0.000) 0.000 9.507 ( 0.000 0.000 0.000) 0.000 9.857 ( 0.000 0.000 0.000) 0.000 10.002 ( 0.000 0.000 0.000) 0.000 13.761 ( 0.000 0.000 0.000) 0.000 14.091 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 18 (10/90) ======================= q-point: ( 0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.599 ( 8.258 14.304 0.000) 16.516 0.982 ( 12.179 21.095 0.000) 24.358 1.462 ( 3.272 5.667 0.000) 6.544 1.592 ( 16.953 29.364 0.000) 33.907 1.602 ( 11.811 20.458 0.000) 23.623 1.712 ( 7.845 13.587 0.000) 15.689 1.930 ( 5.640 9.768 0.000) 11.279 2.071 ( 15.937 27.604 0.000) 31.874 2.392 ( 18.011 31.197 0.000) 36.023 2.825 ( 0.867 1.502 0.000) 1.735 2.982 ( 1.236 2.141 0.000) 2.472 3.493 ( 0.380 0.659 0.000) 0.761 6.526 ( 6.210 10.756 0.000) 12.420 6.534 ( 7.540 13.060 0.000) 15.081 7.786 ( 26.267 45.495 0.000) 52.533 8.217 ( -7.442 -12.890 0.000) 14.884 9.417 ( -17.764 -30.768 0.000) 35.528 10.011 ( -2.705 -4.686 0.000) 5.411 10.012 ( -3.907 -6.768 0.000) 7.815 10.201 ( 1.331 2.305 0.000) 2.661 12.520 ( -15.489 -26.827 0.000) 30.977 13.013 ( -13.287 -23.013 0.000) 26.574 13.399 ( 1.655 2.867 0.000) 3.311 13.997 ( 4.568 7.913 0.000) 9.137 ======================= Grid point 19 (11/90) ======================= q-point: ( 0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.890 ( 9.919 11.369 0.000) 15.088 1.361 ( 10.262 14.631 0.000) 17.872 1.589 ( 4.110 7.014 0.000) 8.129 1.986 ( 9.348 9.223 0.000) 13.132 2.032 ( 13.525 19.363 0.000) 23.619 2.130 ( 17.282 18.903 0.000) 25.612 2.184 ( 9.207 14.095 0.000) 16.835 2.367 ( 1.325 0.968 0.000) 1.641 2.920 ( 6.212 6.805 0.000) 9.214 3.141 ( 29.203 31.198 0.000) 42.734 3.334 ( 21.535 24.285 0.000) 32.458 3.511 ( 1.672 0.887 0.000) 1.893 6.779 ( 8.045 13.481 0.000) 15.699 6.839 ( 9.254 16.516 0.000) 18.932 7.926 ( -10.462 -12.198 0.000) 16.070 8.527 ( 18.847 19.217 0.000) 26.917 8.741 ( -24.334 -26.155 0.000) 35.725 9.865 ( -3.470 -8.992 0.000) 9.638 9.906 ( -4.044 -3.690 0.000) 5.474 10.233 ( 0.776 -0.034 0.000) 0.777 11.915 ( -23.514 -25.048 0.000) 34.356 12.465 ( -21.431 -23.896 0.000) 32.098 13.506 ( 5.742 5.451 0.000) 7.917 14.117 ( 3.561 1.968 0.000) 4.069 ======================= Grid point 20 (12/90) ======================= q-point: ( 0.19 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( 9.521 9.022 0.000) 13.117 1.640 ( 7.463 10.958 0.000) 13.258 1.738 ( 4.022 8.193 0.000) 9.127 2.216 ( 8.885 6.129 0.000) 10.794 2.301 ( -3.964 -4.164 0.000) 5.749 2.440 ( 11.384 17.566 0.000) 20.933 2.503 ( 9.241 16.025 0.000) 18.499 2.586 ( 16.403 13.869 0.000) 21.480 3.168 ( 11.527 9.667 0.000) 15.044 3.504 ( -0.528 0.379 0.000) 0.650 3.956 ( 30.270 25.587 0.000) 39.636 4.062 ( 27.911 23.696 0.000) 36.613 7.045 ( 5.672 14.769 0.000) 15.821 7.149 ( 5.701 17.905 0.000) 18.791 7.642 ( -8.946 -9.292 0.000) 12.899 8.123 ( -19.503 -18.032 0.000) 26.561 8.842 ( 6.269 3.789 0.000) 7.325 9.726 ( -1.760 -9.148 0.000) 9.316 9.810 ( -3.135 -2.537 0.000) 4.033 10.222 ( -0.618 -2.264 0.000) 2.347 11.223 ( -28.147 -22.361 0.000) 35.948 11.829 ( -24.735 -21.272 0.000) 32.624 13.679 ( 7.591 3.773 0.000) 8.476 14.167 ( 2.797 -2.653 0.000) 3.855 ======================= Grid point 21 (13/90) ======================= q-point: ( 0.25 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.398 ( 8.274 6.997 0.000) 10.836 1.851 ( 5.177 9.416 0.000) 10.745 1.887 ( 3.184 8.694 0.000) 9.259 2.178 ( -4.645 -4.429 0.000) 6.418 2.437 ( 9.867 5.644 0.000) 11.367 2.781 ( 8.076 16.403 0.000) 18.283 2.805 ( 6.926 15.564 0.000) 17.036 2.975 ( 14.414 9.922 0.000) 17.498 3.464 ( 11.345 7.649 0.000) 13.683 3.478 ( -2.209 -1.244 0.000) 2.536 4.670 ( 25.394 18.923 0.000) 31.669 4.727 ( 23.333 18.237 0.000) 29.614 7.265 ( 2.726 14.789 0.000) 15.038 7.379 ( 1.345 12.612 0.000) 12.684 7.470 ( -3.060 0.988 0.000) 3.215 7.751 ( -7.110 -8.132 0.000) 10.802 8.904 ( 0.704 0.070 0.000) 0.707 9.619 ( -0.694 -8.790 0.000) 8.818 9.748 ( -1.578 -2.120 0.000) 2.642 10.172 ( -1.650 -3.513 0.000) 3.881 10.512 ( -29.525 -18.045 0.000) 34.603 11.208 ( -24.070 -16.798 0.000) 29.352 13.811 ( 5.358 -0.848 0.000) 5.425 14.168 ( 2.286 -5.771 0.000) 6.207 ======================= Grid point 22 (14/90) ======================= q-point: ( 0.31 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.587 ( 6.324 5.056 0.000) 8.097 2.007 ( 2.376 8.469 0.000) 8.796 2.020 ( 2.221 8.498 0.000) 8.784 2.064 ( -3.508 -3.499 0.000) 4.954 2.654 ( 8.511 4.385 0.000) 9.575 3.046 ( 3.980 15.509 0.000) 16.011 3.049 ( 3.847 14.290 0.000) 14.799 3.281 ( 11.301 6.408 0.000) 12.991 3.400 ( -4.319 -2.838 0.000) 5.168 3.685 ( 7.164 3.649 0.000) 8.040 5.201 ( 17.781 12.232 0.000) 21.582 5.213 ( 14.892 11.960 0.000) 19.100 7.425 ( 4.294 -0.177 0.000) 4.298 7.455 ( 2.748 14.626 0.000) 14.882 7.611 ( 0.445 18.800 0.000) 18.806 7.731 ( 8.090 1.590 0.000) 8.245 8.919 ( 1.507 0.730 0.000) 1.675 9.491 ( -3.868 -12.099 0.000) 12.703 9.691 ( -2.608 -3.196 0.000) 4.125 9.877 ( -25.371 -9.677 0.000) 27.154 10.105 ( -1.880 -3.220 0.000) 3.728 10.670 ( -21.114 -11.844 0.000) 24.209 13.843 ( 1.633 -4.575 0.000) 4.858 14.134 ( 1.523 -7.265 0.000) 7.423 ======================= Grid point 23 (15/90) ======================= q-point: ( 0.38 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.709 ( 2.863 2.660 0.000) 3.908 2.001 ( -0.481 -1.705 0.000) 1.771 2.107 ( -0.199 7.877 0.000) 7.879 2.125 ( 0.514 7.253 0.000) 7.271 2.800 ( 4.374 1.924 0.000) 4.778 3.224 ( 0.269 13.175 0.000) 13.178 3.226 ( -0.543 13.184 0.000) 13.195 3.285 ( -4.967 -1.883 0.000) 5.312 3.493 ( 7.408 3.360 0.000) 8.134 3.790 ( 3.063 0.285 0.000) 3.076 5.494 ( 7.088 6.899 0.000) 9.892 5.544 ( 11.213 6.593 0.000) 13.007 7.546 ( 7.339 1.790 0.000) 7.554 7.653 ( 1.370 16.673 0.000) 16.729 7.807 ( 0.650 17.462 0.000) 17.474 8.013 ( 18.994 4.026 0.000) 19.416 8.981 ( 3.704 2.119 0.000) 4.268 9.179 ( -13.698 -14.543 0.000) 19.978 9.514 ( -11.196 -3.451 0.000) 11.716 9.585 ( -4.086 -5.787 0.000) 7.084 10.049 ( -1.696 -1.507 0.000) 2.269 10.247 ( -17.012 -5.501 0.000) 17.880 13.794 ( -0.616 -5.549 0.000) 5.584 14.082 ( 1.154 -7.186 0.000) 7.278 ======================= Grid point 24 (16/90) ======================= q-point: ( 0.44 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.745 ( -0.012 0.812 0.000) 0.812 2.004 ( 1.287 -0.727 0.000) 1.478 2.158 ( -2.477 6.885 0.000) 7.317 2.180 ( -1.776 5.823 0.000) 6.088 2.853 ( 1.100 0.179 0.000) 1.114 3.183 ( -2.265 -1.695 0.000) 2.829 3.318 ( -4.021 11.804 0.000) 12.470 3.324 ( -4.996 13.235 0.000) 14.146 3.603 ( 2.874 0.646 0.000) 2.946 3.818 ( 1.448 -1.583 0.000) 2.146 5.616 ( 1.449 3.375 0.000) 3.672 5.723 ( 4.490 1.490 0.000) 4.730 7.664 ( 3.829 0.255 0.000) 3.837 7.804 ( -4.246 16.440 0.000) 16.979 7.952 ( -2.713 13.173 0.000) 13.449 8.371 ( 17.622 -3.173 0.000) 17.905 8.864 ( -9.789 -3.673 0.000) 10.456 9.066 ( 1.786 3.335 0.000) 3.784 9.325 ( -3.127 -8.050 0.000) 8.635 9.464 ( -0.681 -7.551 0.000) 7.582 9.997 ( -10.104 4.111 0.000) 10.908 10.018 ( -1.070 0.304 0.000) 1.113 13.737 ( 0.334 -4.119 0.000) 4.133 14.042 ( 2.136 -6.029 0.000) 6.396 ======================= Grid point 35 (17/90) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.124 ( 6.692 11.590 0.000) 13.383 1.636 ( 7.264 12.581 0.000) 14.527 1.753 ( 5.128 8.883 0.000) 10.257 2.163 ( 4.960 8.591 0.000) 9.920 2.315 ( -2.779 -4.814 0.000) 5.559 2.438 ( 11.663 20.200 0.000) 23.325 2.507 ( 10.597 18.354 0.000) 21.193 2.515 ( 10.296 17.834 0.000) 20.592 3.114 ( 6.954 12.044 0.000) 13.907 3.514 ( -0.004 -0.007 0.000) 0.008 3.809 ( 19.748 34.204 0.000) 39.495 3.926 ( 18.369 31.816 0.000) 36.738 7.083 ( 9.032 15.643 0.000) 18.063 7.209 ( 10.855 18.802 0.000) 21.710 7.674 ( -6.909 -11.967 0.000) 13.818 8.213 ( -14.351 -24.856 0.000) 28.701 8.794 ( 4.595 7.959 0.000) 9.190 9.681 ( -4.954 -8.580 0.000) 9.907 9.829 ( -2.306 -3.994 0.000) 4.612 10.212 ( -1.188 -2.058 0.000) 2.377 11.364 ( -16.937 -29.335 0.000) 33.873 11.943 ( -15.786 -27.342 0.000) 31.571 13.626 ( 3.377 5.849 0.000) 6.754 14.120 ( -0.879 -1.522 0.000) 1.758 ======================= Grid point 36 (18/90) ======================= q-point: ( 0.19 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.346 ( 6.818 9.040 0.000) 11.323 1.869 ( 5.684 11.731 0.000) 13.036 1.932 ( 3.940 10.705 0.000) 11.407 2.203 ( -3.819 -5.401 0.000) 6.615 2.345 ( 7.289 6.914 0.000) 10.047 2.826 ( 9.411 20.195 0.000) 22.280 2.850 ( 9.689 14.351 0.000) 17.316 2.870 ( 9.698 17.316 0.000) 19.847 3.372 ( 8.945 10.272 0.000) 13.621 3.498 ( -1.385 -1.208 0.000) 1.838 4.475 ( 21.369 25.666 0.000) 33.397 4.556 ( 20.098 24.824 0.000) 31.940 7.353 ( 4.055 11.970 0.000) 12.638 7.429 ( -3.055 -4.198 0.000) 5.192 7.596 ( 3.699 18.060 0.000) 18.435 7.815 ( -8.889 -9.355 0.000) 12.905 8.887 ( 1.692 1.336 0.000) 2.155 9.539 ( -1.533 -8.432 0.000) 8.570 9.756 ( -1.896 -2.523 0.000) 3.156 10.153 ( -1.556 -4.608 0.000) 4.864 10.759 ( -21.512 -23.545 0.000) 31.892 11.395 ( -18.464 -21.515 0.000) 28.352 13.719 ( 3.525 0.171 0.000) 3.529 14.070 ( 0.179 -6.575 0.000) 6.578 ======================= Grid point 37 (19/90) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.538 ( 6.005 6.773 0.000) 9.051 2.065 ( 3.214 11.668 0.000) 12.103 2.085 ( -3.573 -4.729 0.000) 5.927 2.096 ( 1.813 11.774 0.000) 11.912 2.550 ( 8.610 5.523 0.000) 10.229 3.126 ( 7.337 10.974 0.000) 13.200 3.163 ( 5.368 21.131 0.000) 21.802 3.187 ( 7.649 15.375 0.000) 17.173 3.437 ( -3.218 -2.923 0.000) 4.347 3.603 ( 7.427 6.369 0.000) 9.784 5.034 ( 17.583 17.112 0.000) 24.536 5.086 ( 15.924 17.026 0.000) 23.312 7.358 ( 1.427 -2.619 0.000) 2.982 7.424 ( 4.201 -4.401 0.000) 6.084 7.796 ( -0.762 16.674 0.000) 16.691 7.847 ( -0.424 23.028 0.000) 23.032 8.907 ( 0.496 0.176 0.000) 0.526 9.436 ( -2.001 -8.293 0.000) 8.531 9.709 ( -2.203 -1.231 0.000) 2.523 10.078 ( -0.554 -5.784 0.000) 5.810 10.175 ( -22.114 -15.276 0.000) 26.877 10.887 ( -18.466 -15.163 0.000) 23.894 13.747 ( 2.605 -5.023 0.000) 5.658 14.005 ( 2.010 -9.865 0.000) 10.067 ======================= Grid point 38 (20/90) ======================= q-point: ( 0.31 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.684 ( 3.994 4.533 0.000) 6.042 1.994 ( -1.771 -3.400 0.000) 3.833 2.211 ( 0.277 11.172 0.000) 11.175 2.226 ( -0.677 11.861 0.000) 11.880 2.730 ( 6.405 3.268 0.000) 7.190 3.323 ( -4.525 -3.167 0.000) 5.523 3.326 ( 5.325 7.100 0.000) 8.875 3.438 ( 0.024 21.408 0.000) 21.408 3.441 ( 4.614 13.916 0.000) 14.661 3.746 ( 3.156 3.564 0.000) 4.760 5.420 ( 11.758 9.256 0.000) 14.964 5.437 ( 9.105 9.927 0.000) 13.470 7.432 ( 6.997 1.238 0.000) 7.105 7.554 ( 15.774 -3.690 0.000) 16.200 7.993 ( 0.352 21.157 0.000) 21.160 8.044 ( -2.912 22.109 0.000) 22.300 8.935 ( 2.986 0.576 0.000) 3.041 9.246 ( -9.335 -10.696 0.000) 14.197 9.620 ( -5.853 -3.268 0.000) 6.703 9.730 ( -17.082 -5.094 0.000) 17.825 10.033 ( 0.891 -3.826 0.000) 3.928 10.467 ( -15.538 -8.318 0.000) 17.624 13.719 ( 1.422 -7.019 0.000) 7.162 13.945 ( 3.266 -10.952 0.000) 11.429 ======================= Grid point 39 (21/90) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.755 ( 0.453 1.973 0.000) 2.024 1.967 ( 1.374 -1.652 0.000) 2.148 2.297 ( -2.353 9.602 0.000) 9.886 2.309 ( -3.412 11.605 0.000) 12.096 2.829 ( 2.491 1.345 0.000) 2.831 3.211 ( -3.603 -3.279 0.000) 4.872 3.453 ( 3.301 3.056 0.000) 4.498 3.611 ( -5.992 22.432 0.000) 23.218 3.625 ( 0.836 13.286 0.000) 13.312 3.788 ( -1.280 2.027 0.000) 2.397 5.617 ( 3.577 4.783 0.000) 5.973 5.641 ( 6.989 2.832 0.000) 7.541 7.579 ( 6.629 1.727 0.000) 6.850 7.848 ( 19.058 -1.476 0.000) 19.115 8.181 ( -4.561 17.648 0.000) 18.228 8.186 ( -0.799 13.053 0.000) 13.077 8.994 ( -7.317 -2.136 0.000) 7.623 9.035 ( 6.346 3.154 0.000) 7.087 9.411 ( -15.828 -4.636 0.000) 16.493 9.447 ( -7.529 -7.007 0.000) 10.285 10.022 ( 0.584 -1.337 0.000) 1.459 10.205 ( -9.931 0.628 0.000) 9.951 13.671 ( 1.127 -6.064 0.000) 6.168 13.902 ( 4.140 -10.386 0.000) 11.180 ======================= Grid point 40 (22/90) ======================= q-point: ( 0.44 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.763 ( -0.635 1.100 0.000) 1.270 1.978 ( 1.066 -1.847 0.000) 2.133 2.324 ( -4.649 8.052 0.000) 9.297 2.338 ( -6.099 10.564 0.000) 12.198 2.855 ( -0.136 0.236 0.000) 0.273 3.159 ( 0.434 -0.753 0.000) 0.869 3.497 ( 0.032 -0.055 0.000) 0.064 3.672 ( -11.856 20.535 0.000) 23.712 3.722 ( -9.508 16.469 0.000) 19.016 3.763 ( 2.160 -3.741 0.000) 4.320 5.670 ( -0.844 1.462 0.000) 1.689 5.718 ( 1.180 -2.043 0.000) 2.359 7.652 ( 0.673 -1.165 0.000) 1.346 8.123 ( 10.364 -17.951 0.000) 20.728 8.134 ( -7.275 12.601 0.000) 14.551 8.231 ( -7.611 13.183 0.000) 15.223 9.021 ( -10.351 17.928 0.000) 20.701 9.144 ( 4.579 -7.931 0.000) 9.158 9.173 ( -3.983 6.899 0.000) 7.966 9.277 ( 5.517 -9.556 0.000) 11.034 10.021 ( 0.284 -0.492 0.000) 0.568 10.125 ( -4.073 7.055 0.000) 8.146 13.649 ( 2.531 -4.383 0.000) 5.061 13.885 ( 5.402 -9.356 0.000) 10.803 ======================= Grid point 53 (23/90) ======================= q-point: ( 0.19 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.519 ( 4.663 8.076 0.000) 9.325 2.093 ( -3.112 -5.390 0.000) 6.224 2.101 ( 6.399 11.083 0.000) 12.798 2.150 ( 6.108 10.579 0.000) 12.216 2.495 ( 4.617 7.996 0.000) 9.233 3.087 ( 5.907 10.232 0.000) 11.815 3.229 ( 9.543 16.528 0.000) 19.085 3.231 ( 11.465 19.858 0.000) 22.930 3.451 ( -2.029 -3.515 0.000) 4.058 3.570 ( 5.488 9.506 0.000) 10.976 4.962 ( 12.816 22.197 0.000) 25.631 5.027 ( 12.361 21.410 0.000) 24.722 7.332 ( -1.517 -2.628 0.000) 3.035 7.354 ( -3.773 -6.536 0.000) 7.547 7.905 ( 7.619 13.196 0.000) 15.238 7.983 ( 9.974 17.275 0.000) 19.948 8.904 ( 0.117 0.203 0.000) 0.235 9.409 ( -2.796 -4.842 0.000) 5.591 9.729 ( 0.066 0.115 0.000) 0.132 10.042 ( -3.535 -6.122 0.000) 7.069 10.297 ( -12.500 -21.651 0.000) 25.001 10.977 ( -11.569 -20.038 0.000) 23.138 13.693 ( -1.432 -2.480 0.000) 2.863 13.926 ( -4.125 -7.145 0.000) 8.251 ======================= Grid point 54 (24/90) ======================= q-point: ( 0.25 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.666 ( 4.012 5.911 0.000) 7.144 1.993 ( -2.495 -4.340 0.000) 5.006 2.300 ( 3.224 11.068 0.000) 11.528 2.343 ( 2.591 12.433 0.000) 12.700 2.658 ( 6.065 5.341 0.000) 8.082 3.260 ( 5.523 4.447 0.000) 7.091 3.355 ( -3.699 -4.818 0.000) 6.074 3.497 ( 5.063 10.337 0.000) 11.510 3.613 ( 7.127 22.878 0.000) 23.962 3.771 ( 5.035 13.103 0.000) 14.037 5.339 ( 9.836 12.659 0.000) 16.031 5.387 ( 8.991 12.297 0.000) 15.233 7.299 ( 5.838 -4.894 0.000) 7.618 7.350 ( 3.894 2.135 0.000) 4.441 8.160 ( 3.793 15.807 0.000) 16.255 8.267 ( 2.468 17.633 0.000) 17.805 8.897 ( 0.496 -1.614 0.000) 1.689 9.289 ( -5.896 -7.779 0.000) 9.761 9.725 ( -5.070 3.079 0.000) 5.932 9.938 ( -11.347 -6.654 0.000) 13.154 9.943 ( 1.864 -7.543 0.000) 7.770 10.601 ( -11.842 -13.207 0.000) 17.739 13.636 ( -0.095 -5.335 0.000) 5.336 13.800 ( -0.324 -9.906 0.000) 9.912 ======================= Grid point 55 (25/90) ======================= q-point: ( 0.31 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.766 ( 1.548 3.569 0.000) 3.890 1.931 ( -0.017 -2.857 0.000) 2.857 2.426 ( -0.601 9.472 0.000) 9.491 2.485 ( -1.352 13.454 0.000) 13.522 2.797 ( 4.147 3.994 0.000) 5.757 3.237 ( -3.825 -4.641 0.000) 6.014 3.369 ( 4.935 -0.625 0.000) 4.975 3.623 ( 3.920 0.664 0.000) 3.976 3.923 ( -0.149 25.723 0.000) 25.724 3.988 ( -1.219 21.507 0.000) 21.541 5.556 ( 6.129 3.791 0.000) 7.206 5.585 ( 4.821 3.972 0.000) 6.247 7.462 ( 16.747 -3.873 0.000) 17.189 7.488 ( 6.898 4.697 0.000) 8.345 8.335 ( 0.168 10.237 0.000) 10.239 8.419 ( -3.358 14.052 0.000) 14.448 8.924 ( 5.747 -2.318 0.000) 6.196 9.059 ( -7.308 -9.473 0.000) 11.964 9.587 ( -11.128 0.514 0.000) 11.140 9.734 ( -15.309 7.391 0.000) 17.000 9.958 ( 4.258 -3.479 0.000) 5.499 10.335 ( -7.325 -5.005 0.000) 8.871 13.592 ( 1.037 -5.032 0.000) 5.138 13.720 ( 3.114 -10.993 0.000) 11.426 ======================= Grid point 56 (26/90) ======================= q-point: ( 0.38 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.790 ( -0.905 1.557 0.000) 1.801 1.933 ( 1.892 -1.783 0.000) 2.600 2.476 ( -3.041 7.469 0.000) 8.064 2.561 ( -5.282 13.079 0.000) 14.106 2.873 ( 0.093 3.658 0.000) 3.659 3.151 ( -1.327 -2.602 0.000) 2.920 3.422 ( 3.938 -4.211 0.000) 5.766 3.668 ( 3.594 -4.199 0.000) 5.527 4.103 ( -9.396 25.776 0.000) 27.435 4.127 ( -9.829 24.425 0.000) 26.328 5.646 ( 4.005 -2.695 0.000) 4.827 5.656 ( 2.625 -1.600 0.000) 3.074 7.630 ( 2.999 3.602 0.000) 4.687 7.724 ( 16.979 -8.476 0.000) 18.977 8.324 ( -6.566 1.716 0.000) 6.787 8.450 ( -5.057 8.841 0.000) 10.185 8.958 ( 4.932 -7.372 0.000) 8.870 9.037 ( 9.840 -5.544 0.000) 11.295 9.402 ( -11.446 5.145 0.000) 12.549 9.537 ( -20.188 19.474 0.000) 28.049 9.986 ( 2.239 -2.496 0.000) 3.353 10.241 ( -3.152 2.266 0.000) 3.882 13.571 ( 1.554 -3.627 0.000) 3.946 13.684 ( 5.285 -10.831 0.000) 12.051 ======================= Grid point 70 (27/90) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.771 ( 2.535 4.391 0.000) 5.070 1.916 ( -1.826 -3.162 0.000) 3.651 2.482 ( 3.768 6.527 0.000) 7.537 2.578 ( 6.069 10.511 0.000) 12.138 2.775 ( 3.849 6.666 0.000) 7.698 3.247 ( -3.185 -5.517 0.000) 6.371 3.316 ( 0.715 1.238 0.000) 1.430 3.585 ( 0.435 0.753 0.000) 0.869 4.065 ( 12.432 21.533 0.000) 24.864 4.121 ( 11.018 19.084 0.000) 22.037 5.520 ( 2.894 5.013 0.000) 5.788 5.556 ( 2.475 4.286 0.000) 4.949 7.284 ( 2.264 3.921 0.000) 4.528 7.450 ( 4.380 7.587 0.000) 8.761 8.382 ( 3.694 6.398 0.000) 7.388 8.535 ( 5.117 8.863 0.000) 10.234 8.844 ( -1.671 -2.894 0.000) 3.342 9.073 ( -7.625 -13.207 0.000) 15.251 9.773 ( -3.387 -5.867 0.000) 6.775 9.826 ( 1.619 2.804 0.000) 3.238 9.933 ( 2.492 4.316 0.000) 4.984 10.367 ( -5.498 -9.523 0.000) 10.996 13.554 ( -1.524 -2.640 0.000) 3.048 13.627 ( -4.045 -7.007 0.000) 8.091 ======================= Grid point 71 (28/90) ======================= q-point: ( 0.31 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.825 ( -0.803 2.264 0.000) 2.402 1.882 ( 1.512 -1.907 0.000) 2.433 2.560 ( -0.096 3.722 0.000) 3.724 2.750 ( -0.032 12.658 0.000) 12.658 2.913 ( 2.742 7.516 0.000) 8.000 3.150 ( -2.183 -3.760 0.000) 4.348 3.318 ( 1.693 -4.392 0.000) 4.708 3.576 ( 1.157 -4.010 0.000) 4.173 4.443 ( 2.587 25.540 0.000) 25.670 4.466 ( 1.956 24.383 0.000) 24.461 5.548 ( 1.431 -4.987 0.000) 5.188 5.571 ( 1.123 -5.657 0.000) 5.767 7.437 ( 10.298 1.605 0.000) 10.422 7.622 ( 4.822 8.215 0.000) 9.525 8.421 ( -3.128 0.573 0.000) 3.180 8.603 ( -4.570 5.043 0.000) 6.806 8.830 ( -2.816 -12.808 0.000) 13.114 8.831 ( 5.873 -6.520 0.000) 8.775 9.640 ( -8.606 4.097 0.000) 9.532 9.894 ( 4.435 -3.012 0.000) 5.361 9.992 ( -8.973 15.131 0.000) 17.591 10.262 ( 0.763 -2.395 0.000) 2.513 13.524 ( 0.860 -8.122 0.000) 8.168 13.527 ( 0.454 -1.510 0.000) 1.576 ======================= Grid point 72 (29/90) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.821 ( -0.921 1.595 0.000) 1.841 1.895 ( 1.121 -1.942 0.000) 2.243 2.575 ( -1.446 2.504 0.000) 2.892 2.816 ( -6.822 11.817 0.000) 13.645 2.982 ( -3.662 6.342 0.000) 7.324 3.110 ( 0.809 -1.401 0.000) 1.618 3.306 ( 4.002 -6.931 0.000) 8.004 3.563 ( 3.169 -5.488 0.000) 6.337 4.608 ( -13.470 23.331 0.000) 26.940 4.618 ( -13.244 22.940 0.000) 26.488 5.523 ( 5.438 -9.419 0.000) 10.876 5.538 ( 5.638 -9.765 0.000) 11.276 7.565 ( 3.677 -6.369 0.000) 7.354 7.718 ( -2.663 4.612 0.000) 5.325 8.361 ( -1.908 3.305 0.000) 3.816 8.571 ( -2.541 4.401 0.000) 5.081 8.749 ( 6.461 -11.191 0.000) 12.922 8.860 ( 5.722 -9.910 0.000) 11.443 9.582 ( -5.770 9.994 0.000) 11.540 9.916 ( 2.603 -4.509 0.000) 5.207 9.973 ( -11.183 19.369 0.000) 22.365 10.274 ( -0.330 0.572 0.000) 0.660 13.491 ( 4.418 -7.652 0.000) 8.835 13.526 ( 0.641 -1.110 0.000) 1.282 ======================= Grid point 88 (30/90) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.851 ( -0.040 -0.069 0.000) 0.080 1.861 ( 0.099 0.172 0.000) 0.198 2.597 ( 0.328 0.568 0.000) 0.656 2.977 ( 5.336 9.242 0.000) 10.672 3.057 ( 3.067 5.312 0.000) 6.134 3.096 ( -0.836 -1.448 0.000) 1.672 3.201 ( -3.858 -6.682 0.000) 7.716 3.493 ( -1.865 -3.230 0.000) 3.730 4.914 ( 11.411 19.765 0.000) 22.822 4.920 ( 11.069 19.173 0.000) 22.139 5.361 ( -7.145 -12.375 0.000) 14.290 5.370 ( -7.485 -12.965 0.000) 14.971 7.497 ( 1.647 2.852 0.000) 3.293 7.774 ( 3.009 5.212 0.000) 6.018 8.433 ( 0.934 1.617 0.000) 1.867 8.593 ( -5.234 -9.066 0.000) 10.468 8.650 ( -0.078 -0.135 0.000) 0.156 8.712 ( -1.932 -3.345 0.000) 3.863 9.723 ( 2.045 3.542 0.000) 4.091 9.833 ( -1.609 -2.787 0.000) 3.218 10.228 ( 2.878 4.985 0.000) 5.757 10.234 ( 0.640 1.108 0.000) 1.280 13.408 ( -1.760 -3.048 0.000) 3.520 13.517 ( 0.004 0.007 0.000) 0.008 ======================= Grid point 271 (31/90) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.326 ( 0.000 -0.000 17.441) 17.441 0.326 ( 0.000 -0.000 17.441) 17.441 0.815 ( -0.000 -0.000 43.779) 43.779 0.916 ( 0.000 0.000 -13.490) 13.490 0.916 ( -0.000 -0.000 -13.490) 13.490 1.472 ( 0.000 -0.000 8.582) 8.582 1.472 ( -0.000 0.000 8.582) 8.582 1.710 ( 0.000 -0.000 -3.472) 3.472 1.710 ( 0.000 0.000 -3.472) 3.472 2.329 ( -0.000 0.000 -36.855) 36.855 3.598 ( 0.000 0.000 25.296) 25.296 4.266 ( -0.000 0.000 -9.597) 9.597 6.264 ( 0.000 0.000 0.591) 0.591 6.264 ( 0.000 -0.000 0.591) 0.591 6.292 ( -0.000 0.000 -0.602) 0.602 6.292 ( 0.000 0.000 -0.602) 0.602 10.127 ( 0.000 -0.000 0.532) 0.532 10.127 ( -0.000 0.000 0.532) 0.532 10.152 ( 0.000 0.000 -0.524) 0.524 10.152 ( 0.000 -0.000 -0.524) 0.524 13.344 ( 0.000 -0.000 0.580) 0.580 13.371 ( 0.000 -0.000 -0.585) 0.585 13.518 ( 0.000 0.000 0.170) 0.170 13.526 ( 0.000 0.000 -0.158) 0.158 ======================= Grid point 272 (32/90) ======================= q-point: ( 0.06 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( 21.063 12.161 8.557) 25.783 0.778 ( 9.460 5.462 27.133) 29.249 1.105 ( 13.451 7.766 -12.396) 19.872 1.120 ( 32.139 18.555 16.507) 40.616 1.308 ( 22.678 13.093 -11.540) 28.617 1.538 ( 6.104 3.524 8.970) 11.408 1.703 ( 20.930 12.084 8.899) 25.755 1.771 ( 5.318 3.070 -3.314) 6.977 1.935 ( 19.034 10.989 -3.279) 22.222 2.329 ( 1.241 0.717 -34.280) 34.310 3.415 ( -10.258 -5.923 19.886) 23.146 3.654 ( -13.801 -7.968 9.607) 18.608 6.355 ( 7.588 4.381 0.352) 8.769 6.372 ( 6.652 3.841 -0.358) 7.690 7.022 ( 51.728 29.865 8.063) 60.272 7.844 ( 44.450 25.663 -41.310) 65.885 9.869 ( -22.178 -12.805 -0.355) 25.612 9.951 ( -7.195 -4.154 -9.032) 12.272 10.085 ( -3.462 -1.999 0.503) 4.028 10.109 ( -3.590 -2.072 -0.498) 4.175 13.076 ( -23.106 -13.340 8.608) 28.035 13.284 ( -13.669 -7.892 -4.016) 16.287 13.437 ( -0.533 -0.308 4.327) 4.370 13.675 ( 12.813 7.397 -10.173) 17.955 ======================= Grid point 273 (33/90) ======================= q-point: ( 0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.959 ( 8.295 4.789 24.178) 26.006 1.133 ( 17.409 10.051 4.685) 20.641 1.396 ( 10.112 5.838 -7.683) 13.977 1.707 ( 12.460 7.194 -10.297) 17.693 1.785 ( 15.048 8.688 5.902) 18.351 1.818 ( 25.352 14.637 5.076) 29.711 1.957 ( 10.626 6.135 -2.610) 12.544 2.192 ( 11.454 6.613 -7.063) 14.994 2.576 ( 31.635 18.264 -5.059) 36.877 2.597 ( 29.142 16.825 -8.502) 34.708 3.274 ( 0.143 0.083 14.270) 14.271 3.513 ( -1.535 -0.886 0.405) 1.818 6.581 ( 10.763 6.214 0.250) 12.430 6.593 ( 12.162 7.022 -0.249) 14.046 8.094 ( 28.896 16.683 3.427) 33.542 8.157 ( -1.757 -1.014 0.918) 2.226 9.265 ( -25.309 -14.612 7.359) 30.136 9.941 ( 3.676 2.122 -24.675) 25.038 9.979 ( -5.324 -3.074 0.370) 6.158 9.996 ( -5.766 -3.329 -0.371) 6.669 12.461 ( -28.893 -16.681 10.444) 34.959 12.800 ( -25.711 -14.844 -6.194) 30.327 13.507 ( 5.520 3.187 8.279) 10.449 13.930 ( 8.658 4.999 -11.235) 15.039 ======================= Grid point 274 (34/90) ======================= q-point: ( 0.19 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( 9.287 5.362 16.674) 19.825 1.471 ( 12.043 6.953 2.372) 14.107 1.590 ( 7.430 4.290 -2.796) 9.024 1.900 ( 4.998 2.886 -17.313) 18.249 2.169 ( 16.828 9.716 1.930) 19.527 2.246 ( 13.695 7.907 -1.428) 15.878 2.334 ( 19.861 11.467 1.659) 22.994 2.392 ( 7.702 4.447 0.610) 8.914 3.061 ( 11.406 6.585 5.836) 14.406 3.342 ( 18.140 10.473 -7.846) 22.368 3.580 ( 23.229 13.411 4.535) 27.203 3.650 ( 25.879 14.941 0.399) 29.885 6.839 ( 10.905 6.296 0.909) 12.625 6.882 ( 12.082 6.975 -0.912) 13.980 7.878 ( -13.616 -7.861 6.399) 16.974 8.268 ( -16.265 -9.390 -13.666) 23.227 9.020 ( 3.699 2.136 23.937) 24.315 9.859 ( -4.591 -2.650 0.018) 5.301 9.860 ( -5.614 -3.241 -0.014) 6.482 10.003 ( 0.625 0.361 -23.095) 23.106 11.763 ( -30.826 -17.798 11.274) 37.338 12.153 ( -29.210 -16.864 -7.029) 34.453 13.673 ( 8.140 4.699 8.935) 12.968 14.083 ( 4.800 2.771 -8.878) 10.466 ======================= Grid point 275 (35/90) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.377 ( 8.692 5.019 11.489) 15.256 1.709 ( 8.800 5.081 0.935) 10.205 1.753 ( 6.630 3.828 -0.946) 7.714 1.976 ( 1.820 1.051 -17.762) 17.886 2.533 ( 14.335 8.276 0.635) 16.565 2.539 ( 5.835 3.369 10.851) 12.773 2.562 ( 13.087 7.556 -0.595) 15.123 2.754 ( 15.992 9.233 -1.811) 18.554 3.321 ( 11.784 6.803 1.948) 13.746 3.457 ( 1.368 0.790 -3.667) 3.993 4.306 ( 31.445 18.155 1.638) 36.347 4.361 ( 29.907 17.267 -0.789) 34.542 7.068 ( 8.767 5.062 1.355) 10.214 7.132 ( 9.487 5.477 -1.387) 11.042 7.601 ( -9.254 -5.343 4.516) 11.601 7.860 ( -14.333 -8.275 -7.361) 18.113 9.073 ( -0.541 -0.312 17.882) 17.893 9.747 ( -4.151 -2.396 0.648) 4.837 9.776 ( -2.622 -1.514 -0.616) 3.090 9.954 ( -5.027 -2.902 -23.304) 24.016 11.063 ( -28.809 -16.633 14.029) 36.103 11.483 ( -27.949 -16.136 -6.757) 32.972 13.846 ( 6.071 3.505 7.059) 9.949 14.159 ( 1.852 1.069 -6.373) 6.722 ======================= Grid point 276 (36/90) ======================= q-point: ( 0.31 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( 7.091 4.094 7.811) 11.316 1.886 ( 6.470 3.736 0.231) 7.475 1.897 ( 5.778 3.336 -0.219) 6.676 1.987 ( -0.654 -0.378 -12.233) 12.257 2.685 ( 6.655 3.842 10.987) 13.407 2.827 ( 10.937 6.315 0.232) 12.631 2.838 ( 10.508 6.067 -0.230) 12.136 3.061 ( 9.982 5.763 -7.286) 13.636 3.480 ( 1.297 0.749 3.010) 3.363 3.576 ( 9.245 5.338 -1.433) 10.771 4.945 ( 23.310 13.458 0.645) 26.924 4.966 ( 21.746 12.555 -0.217) 25.111 7.255 ( 7.769 4.485 1.656) 9.122 7.335 ( 8.480 4.896 -1.750) 9.946 7.485 ( -0.401 -0.231 4.307) 4.332 7.688 ( 0.140 0.081 -4.498) 4.501 9.029 ( -2.310 -1.334 12.499) 12.781 9.658 ( -3.829 -2.210 1.432) 4.647 9.723 ( -2.434 -1.405 -1.340) 3.113 9.754 ( -12.763 -7.369 -22.852) 27.192 10.484 ( -19.806 -11.435 15.522) 27.640 10.880 ( -23.778 -13.728 -5.769) 28.056 13.934 ( 1.385 0.800 5.422) 5.653 14.171 ( -0.730 -0.422 -4.747) 4.822 ======================= Grid point 277 (37/90) ======================= q-point: ( 0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.699 ( 4.637 2.677 5.128) 7.414 1.965 ( -0.788 -0.455 -6.715) 6.777 2.006 ( 4.122 2.380 0.304) 4.770 2.020 ( 4.564 2.635 -0.302) 5.278 2.823 ( 4.638 2.678 7.664) 9.349 3.039 ( 7.350 4.244 0.113) 8.488 3.044 ( 7.235 4.177 -0.106) 8.355 3.187 ( 0.828 0.478 -10.367) 10.411 3.540 ( 4.047 2.336 7.710) 9.016 3.735 ( 4.584 2.647 -2.658) 5.923 5.362 ( 12.722 7.345 0.851) 14.715 5.385 ( 14.972 8.644 -0.193) 17.290 7.439 ( 8.089 4.670 2.040) 9.561 7.539 ( 9.096 5.252 -2.221) 10.736 7.570 ( 6.846 3.952 6.999) 10.558 7.854 ( 13.052 7.535 -4.902) 15.848 8.994 ( -0.592 -0.342 5.495) 5.538 9.380 ( -17.877 -10.321 -11.969) 23.862 9.558 ( -4.831 -2.789 2.010) 5.929 9.648 ( -4.125 -2.382 -1.830) 5.103 10.164 ( -8.803 -5.083 6.998) 12.341 10.389 ( -18.508 -10.685 -3.669) 21.684 13.918 ( -2.322 -1.341 4.983) 5.658 14.132 ( -2.388 -1.378 -4.200) 5.024 ======================= Grid point 278 (38/90) ======================= q-point: ( 0.44 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.769 ( 1.444 0.834 4.132) 4.456 1.965 ( 0.742 0.428 -4.383) 4.466 2.079 ( 2.166 1.250 0.462) 2.543 2.101 ( 2.367 1.367 -0.464) 2.772 2.890 ( 1.372 0.792 5.094) 5.335 3.151 ( -2.554 -1.475 -6.924) 7.526 3.167 ( 3.706 2.140 0.088) 4.281 3.171 ( 3.691 2.131 -0.077) 4.262 3.635 ( 3.367 1.944 5.471) 6.712 3.802 ( 1.575 0.909 -2.489) 3.083 5.574 ( 5.901 3.407 2.310) 7.194 5.650 ( 7.890 4.555 -1.064) 9.172 7.613 ( 6.232 3.598 2.505) 7.619 7.737 ( 7.161 4.134 -2.781) 8.724 7.739 ( 6.391 3.690 10.926) 13.185 8.212 ( 15.849 9.151 -8.032) 19.986 8.986 ( -4.694 -2.710 -2.485) 5.963 9.009 ( -8.891 -5.133 -2.465) 10.558 9.446 ( -4.266 -2.463 2.233) 5.409 9.544 ( -4.217 -2.435 -1.956) 5.248 10.018 ( -6.747 -3.895 0.238) 7.794 10.042 ( -8.507 -4.912 0.148) 9.825 13.852 ( -2.725 -1.573 5.311) 6.173 14.076 ( -2.111 -1.219 -4.296) 4.939 ======================= Grid point 279 (39/90) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.782 ( 0.000 0.000 4.271) 4.271 1.979 ( 0.000 0.000 -4.221) 4.221 2.105 ( 0.000 0.000 0.510) 0.510 2.129 ( 0.000 0.000 -0.512) 0.512 2.903 ( 0.000 0.000 4.169) 4.169 3.115 ( 0.000 0.000 -5.353) 5.353 3.210 ( 0.000 0.000 0.086) 0.086 3.214 ( 0.000 0.000 -0.074) 0.074 3.676 ( 0.000 0.000 4.358) 4.358 3.819 ( 0.000 0.000 -2.208) 2.208 5.642 ( 0.000 0.000 3.049) 3.049 5.744 ( 0.000 0.000 -1.446) 1.446 7.692 ( 0.000 0.000 2.743) 2.743 7.820 ( 0.000 0.000 12.915) 12.915 7.828 ( 0.000 0.000 -3.070) 3.070 8.456 ( 0.000 0.000 -13.543) 13.543 8.798 ( -0.000 -0.000 3.310) 3.310 8.995 ( 0.000 0.000 -5.953) 5.953 9.391 ( 0.000 0.000 2.249) 2.249 9.488 ( 0.000 0.000 -1.919) 1.919 9.888 ( 0.000 0.000 2.865) 2.865 9.987 ( 0.000 0.000 -1.638) 1.638 13.817 ( 0.000 0.000 5.567) 5.567 14.049 ( 0.000 0.000 -4.424) 4.424 ======================= Grid point 289 (40/90) ======================= q-point: ( 0.06 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.908 ( 4.485 7.768 26.247) 27.737 1.034 ( 11.386 19.721 5.348) 23.392 1.337 ( 7.060 12.228 -9.347) 16.934 1.618 ( 8.367 14.492 -9.342) 19.166 1.646 ( 15.926 27.585 6.748) 32.559 1.710 ( 8.187 14.180 7.187) 17.881 1.904 ( 5.850 10.132 -2.822) 12.035 2.096 ( 10.672 18.485 -0.867) 21.362 2.366 ( 18.113 31.373 -2.544) 36.316 2.448 ( 9.985 17.295 -21.168) 29.102 3.286 ( -2.361 -4.090 16.040) 16.721 3.527 ( -1.943 -3.365 1.860) 4.308 6.527 ( 6.408 11.100 0.135) 12.818 6.533 ( 7.352 12.734 -0.124) 14.704 7.855 ( 24.420 42.296 7.153) 49.360 8.169 ( 0.453 0.785 -5.416) 5.491 9.439 ( -15.760 -27.297 2.956) 31.658 9.883 ( -0.680 -1.178 -19.831) 19.878 10.014 ( -2.767 -4.793 0.386) 5.548 10.047 ( -1.756 -3.042 -3.243) 4.781 12.642 ( -15.818 -27.398 10.289) 33.268 12.956 ( -13.549 -23.467 -5.628) 27.676 13.473 ( 2.329 4.033 7.355) 8.705 13.868 ( 5.467 9.468 -11.605) 15.944 ======================= Grid point 290 (41/90) ======================= q-point: ( 0.12 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.089 ( 6.943 7.816 18.978) 21.667 1.389 ( 9.663 13.775 2.955) 17.083 1.547 ( 5.608 8.698 -4.040) 11.110 1.843 ( 5.619 5.543 -14.780) 16.756 2.063 ( 12.238 17.901 2.894) 21.877 2.156 ( 16.387 17.922 2.737) 24.438 2.166 ( 9.495 14.314 -1.804) 17.271 2.320 ( 6.379 6.621 -4.536) 10.252 2.941 ( 13.577 14.873 2.591) 20.304 3.098 ( 26.393 28.281 -4.137) 38.903 3.399 ( 14.899 16.426 5.636) 22.882 3.519 ( 3.284 2.798 0.120) 4.317 6.788 ( 8.220 13.936 0.922) 16.206 6.831 ( 9.073 16.098 -0.881) 18.500 7.990 ( -10.095 -11.555 6.574) 16.693 8.355 ( -0.889 -1.047 -11.679) 11.760 9.003 ( -4.402 -6.424 21.176) 22.562 9.825 ( -1.034 -8.631 -7.741) 11.640 9.907 ( -4.130 -3.911 0.118) 5.690 10.028 ( -0.540 1.722 -15.621) 15.725 12.032 ( -23.225 -24.922 10.664) 35.696 12.400 ( -21.651 -23.877 -6.670) 32.915 13.594 ( 5.814 5.246 8.913) 11.864 14.020 ( 4.602 3.209 -9.763) 11.260 ======================= Grid point 291 (42/90) ======================= q-point: ( 0.19 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.293 ( 7.656 7.027 13.142) 16.754 1.653 ( 7.064 10.562 1.400) 12.783 1.722 ( 4.650 8.585 -1.633) 9.898 1.947 ( 2.874 1.756 -18.289) 18.596 2.442 ( 9.700 13.467 2.304) 16.756 2.459 ( 8.373 9.901 2.970) 13.302 2.513 ( 7.989 13.514 2.574) 15.909 2.588 ( 15.212 13.099 -0.015) 20.075 3.206 ( 9.581 8.063 4.160) 13.195 3.443 ( 1.856 2.067 -6.007) 6.618 3.984 ( 28.650 24.268 2.557) 37.634 4.055 ( 27.632 23.423 -0.793) 36.233 7.061 ( 5.662 15.213 1.562) 16.307 7.134 ( 5.669 17.443 -1.539) 18.406 7.693 ( -9.815 -9.937 5.387) 14.969 8.011 ( -15.811 -14.717 -9.705) 23.681 9.046 ( 3.100 0.065 19.424) 19.670 9.713 ( -0.658 -9.517 -2.681) 9.910 9.805 ( -3.338 -2.879 -0.372) 4.424 10.007 ( -2.857 -1.335 -18.687) 18.951 11.364 ( -26.195 -21.280 12.289) 35.917 11.764 ( -24.678 -20.980 -6.783) 33.093 13.754 ( 6.986 2.816 7.629) 10.720 14.098 ( 3.661 -1.641 -7.147) 8.196 ======================= Grid point 292 (43/90) ======================= q-point: ( 0.25 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.486 ( 7.004 5.641 9.037) 12.749 1.856 ( 4.883 9.234 0.472) 10.456 1.880 ( 3.492 8.556 -0.824) 9.278 1.985 ( 0.601 -0.015 -14.568) 14.581 2.600 ( 6.733 3.240 11.381) 13.615 2.781 ( 8.202 15.637 -0.102) 17.657 2.806 ( 6.759 15.771 0.219) 17.160 2.937 ( 11.898 8.852 -4.072) 15.379 3.459 ( 8.000 5.570 -0.271) 9.752 3.474 ( 2.862 1.823 -0.515) 3.432 4.681 ( 25.017 18.722 1.086) 31.265 4.721 ( 23.591 18.253 -0.662) 29.835 7.282 ( 2.613 14.941 1.765) 15.270 7.364 ( 1.836 14.363 -1.640) 14.572 7.503 ( -3.515 -1.523 3.504) 5.191 7.698 ( -5.872 -6.791 -5.087) 10.318 9.045 ( -1.172 -1.933 14.473) 14.649 9.614 ( -0.385 -9.393 -1.903) 9.591 9.735 ( -1.873 -2.646 -1.318) 3.499 9.894 ( -7.304 -3.630 -19.554) 21.187 10.734 ( -23.491 -15.665 15.302) 32.115 11.150 ( -23.765 -16.482 -6.237) 29.586 13.867 ( 4.926 -1.629 5.684) 7.696 14.119 ( 2.760 -5.091 -5.088) 7.709 ======================= Grid point 293 (44/90) ======================= q-point: ( 0.31 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.644 ( 5.441 4.026 5.904) 8.982 1.962 ( -0.109 -0.867 -8.296) 8.342 2.010 ( 2.211 8.529 0.236) 8.814 2.025 ( 1.766 8.045 -0.670) 8.264 2.752 ( 6.480 2.921 9.143) 11.581 3.042 ( 4.486 14.005 -0.720) 14.723 3.050 ( 3.633 14.911 0.133) 15.348 3.154 ( 4.878 3.761 -9.320) 11.171 3.498 ( 2.459 0.979 6.458) 6.979 3.664 ( 6.725 3.376 -2.285) 7.864 5.205 ( 17.422 12.154 0.361) 21.245 5.214 ( 15.398 11.959 0.008) 19.496 7.458 ( 4.691 2.587 2.848) 6.067 7.472 ( 4.076 11.626 1.884) 12.463 7.600 ( 0.404 17.977 -0.729) 17.996 7.698 ( 7.583 2.864 -3.447) 8.809 9.003 ( -1.182 -1.040 8.939) 9.076 9.460 ( -6.627 -12.784 -6.092) 15.635 9.659 ( -4.704 -3.767 -4.198) 7.345 9.703 ( -8.666 -2.216 -7.325) 11.561 10.289 ( -13.145 -8.136 12.377) 19.803 10.623 ( -20.371 -11.487 -4.981) 23.911 13.889 ( 1.674 -5.004 4.716) 7.077 14.095 ( 1.587 -6.900 -4.094) 8.179 ======================= Grid point 294 (45/90) ======================= q-point: ( 0.38 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.747 ( 2.697 2.085 3.993) 5.250 1.950 ( 0.574 -0.889 -4.945) 5.056 2.110 ( -0.137 7.859 0.364) 7.868 2.125 ( 0.257 7.467 -0.156) 7.473 2.859 ( 3.257 1.063 6.052) 6.954 3.165 ( -0.973 -0.581 -7.999) 8.078 3.228 ( -0.257 14.086 0.103) 14.088 3.236 ( -0.618 13.018 -0.816) 13.059 3.580 ( 4.554 1.493 6.660) 8.205 3.765 ( 3.144 0.355 -2.644) 4.123 5.505 ( 7.905 6.789 1.125) 10.481 5.541 ( 10.777 6.586 -0.438) 12.638 7.603 ( 7.715 2.860 5.181) 9.723 7.680 ( 3.901 14.380 2.720) 15.146 7.790 ( 0.398 17.210 -1.077) 17.249 7.970 ( 17.062 5.080 -4.792) 18.436 8.995 ( 0.324 0.705 1.822) 1.981 9.144 ( -12.863 -10.873 -3.814) 17.269 9.503 ( -7.284 -4.078 -0.259) 8.352 9.566 ( -4.376 -5.985 -2.003) 7.680 10.086 ( -5.465 -2.666 3.605) 7.069 10.224 ( -15.457 -5.239 -2.477) 16.507 13.842 ( -0.259 -5.822 4.751) 7.519 14.045 ( 0.975 -6.974 -3.961) 8.080 ======================= Grid point 295 (46/90) ======================= q-point: ( 0.44 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.782 ( 0.294 0.549 3.855) 3.904 1.964 ( 1.246 -0.532 -4.040) 4.262 2.162 ( -2.421 6.795 0.405) 7.225 2.178 ( -1.963 6.089 -0.233) 6.402 2.894 ( 0.793 -0.214 4.255) 4.333 3.119 ( -1.272 -1.462 -5.946) 6.254 3.322 ( -4.373 12.468 0.237) 13.215 3.325 ( -4.903 13.095 0.035) 13.983 3.652 ( 2.403 -0.154 4.445) 5.055 3.797 ( 1.554 -1.458 -2.243) 3.094 5.639 ( 2.109 2.926 2.207) 4.228 5.714 ( 4.211 1.633 -1.079) 4.644 7.731 ( 3.247 1.706 5.925) 6.968 7.859 ( -0.984 13.616 5.978) 14.903 7.923 ( -3.234 12.301 -2.229) 12.913 8.293 ( 14.339 -1.727 -8.569) 16.794 8.878 ( -8.389 -1.601 1.684) 8.705 9.015 ( -0.771 2.312 -4.575) 5.184 9.350 ( -1.884 -7.339 2.326) 7.926 9.444 ( -0.469 -7.466 -1.967) 7.735 9.996 ( -7.581 3.075 0.174) 8.182 10.017 ( -3.165 0.598 -0.319) 3.237 13.788 ( 0.681 -4.468 5.097) 6.813 14.003 ( 1.940 -5.806 -4.126) 7.382 ======================= Grid point 306 (47/90) ======================= q-point: ( 0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( 5.198 9.003 13.725) 17.218 1.650 ( 7.000 12.124 1.549) 14.085 1.732 ( 5.517 9.556 -1.997) 11.214 1.927 ( 1.745 3.022 -17.951) 18.287 2.423 ( 3.795 6.574 4.381) 8.764 2.444 ( 10.864 18.817 0.572) 21.735 2.518 ( 10.377 17.974 0.992) 20.779 2.522 ( 9.710 16.819 0.806) 19.438 3.161 ( 5.809 10.061 5.044) 12.665 3.436 ( 2.151 3.725 -7.232) 8.415 3.849 ( 17.851 30.918 3.209) 35.845 3.921 ( 17.921 31.040 -0.596) 35.847 7.101 ( 9.265 16.047 1.897) 18.626 7.191 ( 10.548 18.270 -1.886) 21.181 7.731 ( -7.430 -12.870 5.963) 16.012 8.082 ( -11.196 -19.392 -10.899) 24.904 9.009 ( 1.446 2.505 19.610) 19.823 9.655 ( -4.440 -7.690 -4.225) 9.833 9.824 ( -2.506 -4.340 -0.348) 5.023 10.023 ( -1.342 -2.325 -16.130) 16.352 11.494 ( -16.249 -28.144 11.569) 34.495 11.880 ( -15.689 -27.174 -6.602) 32.064 13.700 ( 2.805 4.858 7.603) 9.449 14.048 ( -0.139 -0.241 -7.354) 7.359 ======================= Grid point 307 (48/90) ======================= q-point: ( 0.19 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.439 ( 5.675 7.316 9.593) 13.332 1.877 ( 5.410 11.457 0.749) 12.692 1.920 ( 3.847 10.559 -1.716) 11.368 1.970 ( 1.438 0.756 -15.333) 15.419 2.535 ( 4.442 3.907 11.289) 12.745 2.789 ( 9.403 14.335 -3.206) 17.442 2.864 ( 8.294 18.412 0.692) 20.206 2.874 ( 9.593 17.368 0.262) 19.843 3.380 ( 7.825 8.951 0.949) 11.927 3.468 ( 0.377 0.625 -2.848) 2.940 4.490 ( 21.026 25.323 1.463) 32.947 4.546 ( 20.179 24.785 -0.990) 31.976 7.372 ( 3.608 11.125 1.898) 11.849 7.433 ( -1.613 -0.893 -0.027) 1.844 7.603 ( 1.745 13.394 1.204) 13.561 7.758 ( -7.102 -6.212 -5.243) 10.794 9.033 ( 0.364 -0.900 14.661) 14.693 9.530 ( -1.165 -7.849 -2.190) 8.232 9.742 ( -2.190 -3.114 -1.238) 4.003 9.938 ( -3.737 -5.370 -17.033) 18.246 10.930 ( -19.006 -21.512 13.752) 31.829 11.336 ( -18.338 -21.277 -6.296) 28.786 13.773 ( 3.050 -0.868 5.504) 6.352 14.021 ( 0.694 -5.614 -5.070) 7.597 ======================= Grid point 308 (49/90) ======================= q-point: ( 0.25 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.598 ( 5.118 5.439 6.303) 9.772 1.957 ( -0.410 -1.167 -10.483) 10.556 2.074 ( 2.986 11.688 0.446) 12.072 2.096 ( 2.144 11.517 -0.451) 11.724 2.669 ( 6.329 3.575 10.423) 12.707 3.046 ( 7.410 6.806 -7.638) 12.632 3.168 ( 4.569 19.657 0.315) 20.183 3.182 ( 4.872 18.200 -0.385) 18.844 3.477 ( 0.784 0.224 3.475) 3.570 3.587 ( 6.868 5.752 -1.740) 9.126 5.043 ( 17.341 17.042 0.856) 24.329 5.079 ( 16.176 16.981 -0.687) 23.462 7.372 ( 2.101 -3.431 1.320) 4.235 7.419 ( 4.050 -4.910 -0.575) 6.391 7.793 ( -0.533 18.488 -0.069) 18.495 7.831 ( -0.392 22.658 -1.481) 22.710 9.011 ( -1.125 -1.496 10.721) 10.883 9.429 ( -2.682 -8.075 -2.324) 8.821 9.681 ( -2.693 -2.187 -2.747) 4.425 9.799 ( -5.331 -5.430 -14.645) 16.504 10.441 ( -15.756 -13.456 15.048) 25.607 10.834 ( -18.112 -14.926 -5.684) 24.148 13.788 ( 2.551 -5.790 4.087) 7.532 13.969 ( 2.126 -9.205 -3.676) 10.137 ======================= Grid point 309 (50/90) ======================= q-point: ( 0.31 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.720 ( 3.538 3.547 3.791) 6.282 1.932 ( -0.166 -1.710 -5.786) 6.036 2.217 ( 0.015 11.540 0.488) 11.550 2.228 ( -0.543 11.698 0.079) 11.710 2.801 ( 4.983 1.973 7.133) 8.922 3.157 ( 1.380 -0.481 -10.218) 10.321 3.391 ( 0.527 14.406 1.266) 14.471 3.416 ( 1.240 19.274 -0.643) 19.324 3.537 ( 2.865 6.251 6.722) 9.616 3.722 ( 3.103 3.575 -2.638) 5.419 5.423 ( 11.430 9.297 0.352) 14.738 5.436 ( 9.566 9.764 -0.174) 13.670 7.457 ( 8.724 0.186 2.505) 9.078 7.545 ( 15.053 -3.406 -1.148) 15.476 7.995 ( -0.182 21.548 0.268) 21.551 8.031 ( -2.474 22.073 -1.263) 22.247 8.988 ( 0.499 -0.623 5.642) 5.698 9.233 ( -9.288 -9.248 -2.551) 13.352 9.578 ( -5.708 -3.687 -3.466) 7.628 9.646 ( -9.073 -2.572 -5.431) 10.882 10.149 ( -6.689 -5.855 9.290) 12.858 10.427 ( -14.772 -8.048 -4.335) 17.371 13.755 ( 1.765 -7.667 3.650) 8.673 13.915 ( 3.058 -10.438 -3.195) 11.337 ======================= Grid point 310 (51/90) ======================= q-point: ( 0.38 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.783 ( 0.789 1.482 2.888) 3.340 1.931 ( 1.501 -0.999 -3.582) 4.010 2.303 ( -2.660 10.120 0.489) 10.475 2.310 ( -3.332 11.350 0.109) 11.829 2.872 ( 1.903 0.486 4.505) 4.915 3.126 ( -1.590 -2.397 -7.340) 7.884 3.507 ( 1.166 6.004 3.961) 7.287 3.593 ( -2.828 18.148 -1.276) 18.411 3.656 ( -1.680 13.158 2.638) 13.524 3.768 ( -1.266 2.873 -2.101) 3.778 5.622 ( 4.223 4.367 0.550) 6.100 5.640 ( 6.611 3.009 -0.212) 7.267 7.624 ( 8.376 0.409 4.623) 9.576 7.819 ( 17.796 -2.474 -3.326) 18.272 8.159 ( -4.935 16.863 -0.170) 17.571 8.203 ( -0.303 15.719 -0.155) 15.723 9.011 ( -6.651 -0.726 1.421) 6.840 9.034 ( 3.243 2.916 -0.022) 4.361 9.395 ( -12.021 -5.112 -1.252) 13.122 9.424 ( -8.109 -6.998 -2.161) 10.927 10.052 ( -1.968 -1.013 2.957) 3.694 10.180 ( -9.120 0.374 -2.594) 9.489 13.708 ( 1.669 -6.813 3.756) 7.957 13.871 ( 3.783 -9.852 -3.204) 11.029 ======================= Grid point 311 (52/90) ======================= q-point: ( 0.44 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.793 ( -0.356 0.616 3.099) 3.180 1.944 ( 0.833 -1.442 -3.430) 3.813 2.330 ( -4.951 8.576 0.498) 9.915 2.338 ( -5.961 10.324 0.045) 11.921 2.889 ( 0.098 -0.170 3.555) 3.561 3.094 ( 0.536 -0.929 -5.851) 5.949 3.548 ( -0.975 1.688 4.376) 4.790 3.663 ( -10.149 17.579 -1.095) 20.328 3.724 ( -8.605 14.904 0.225) 17.212 3.752 ( 0.469 -0.811 -1.050) 1.407 5.680 ( -0.426 0.738 0.951) 1.277 5.713 ( 0.984 -1.704 -0.494) 2.028 7.706 ( 1.631 -2.825 5.675) 6.546 8.011 ( 5.655 -9.795 -8.780) 14.319 8.171 ( -7.007 12.136 3.692) 14.491 8.273 ( -4.314 7.473 1.237) 8.717 9.027 ( -9.114 15.785 0.645) 18.238 9.094 ( -2.019 3.497 -3.238) 5.176 9.207 ( 1.890 -3.274 1.882) 4.223 9.265 ( 5.174 -8.962 -1.211) 10.419 10.032 ( -0.461 0.798 1.231) 1.538 10.105 ( -3.607 6.248 -1.945) 7.472 13.687 ( 3.040 -5.266 3.868) 7.207 13.854 ( 5.057 -8.758 -3.266) 10.627 ======================= Grid point 324 (53/90) ======================= q-point: ( 0.19 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( 3.826 6.627 6.423) 9.990 1.954 ( -0.675 -1.170 -11.340) 11.420 2.112 ( 6.404 11.092 0.687) 12.827 2.143 ( 6.202 10.741 -0.664) 12.421 2.627 ( 3.063 5.305 11.062) 12.645 3.008 ( 4.787 8.292 -7.528) 12.179 3.233 ( 9.594 16.617 0.433) 19.192 3.243 ( 10.727 18.580 0.525) 21.460 3.471 ( 0.063 0.110 2.079) 2.083 3.555 ( 4.984 8.633 -1.551) 10.089 4.972 ( 12.721 22.033 1.047) 25.463 5.019 ( 12.403 21.482 -0.927) 24.823 7.334 ( -1.952 -3.381 0.305) 3.916 7.351 ( -3.592 -6.222 -0.377) 7.194 7.908 ( 8.232 14.259 0.501) 16.473 7.965 ( 9.782 16.942 -1.772) 19.643 9.013 ( -0.839 -1.453 11.137) 11.263 9.409 ( -2.720 -4.711 -1.339) 5.602 9.702 ( -0.310 -0.537 -2.596) 2.669 9.805 ( -4.157 -7.201 -15.209) 17.333 10.519 ( -10.898 -18.876 14.914) 26.410 10.922 ( -11.433 -19.802 -5.892) 23.613 13.729 ( -1.844 -3.194 3.683) 5.212 13.894 ( -3.746 -6.489 -3.370) 8.216 ======================= Grid point 325 (54/90) ======================= q-point: ( 0.25 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.701 ( 3.371 4.744 3.707) 6.900 1.922 ( -0.831 -1.960 -6.450) 6.792 2.313 ( 3.237 11.496 1.018) 11.987 2.340 ( 2.825 12.306 -0.350) 12.631 2.740 ( 4.504 3.508 8.095) 9.906 3.121 ( 2.388 1.217 -10.314) 10.657 3.438 ( 0.465 0.776 4.275) 4.369 3.496 ( 4.618 9.504 -0.181) 10.568 3.634 ( 6.742 21.015 2.403) 22.201 3.750 ( 5.136 13.670 -2.213) 14.769 5.346 ( 9.712 12.588 0.745) 15.916 5.380 ( 9.115 12.332 -0.702) 15.351 7.306 ( 5.738 -3.875 0.792) 6.969 7.343 ( 4.396 1.038 -0.725) 4.575 8.169 ( 3.608 15.951 1.056) 16.388 8.244 ( 2.643 17.175 -2.155) 17.510 8.972 ( -0.892 -2.788 7.777) 8.310 9.282 ( -6.080 -7.899 -2.327) 10.236 9.662 ( -5.285 0.025 -6.006) 8.000 9.729 ( -0.488 0.137 -6.964) 6.983 10.202 ( -8.032 -9.961 13.364) 18.502 10.555 ( -11.403 -12.737 -5.065) 17.831 13.662 ( -0.120 -6.056 2.581) 6.584 13.777 ( -0.283 -9.283 -2.344) 9.579 ======================= Grid point 326 (55/90) ======================= q-point: ( 0.31 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.784 ( 1.534 2.797 1.943) 3.735 1.898 ( 0.538 -1.601 -3.119) 3.547 2.444 ( -0.847 10.331 1.567) 10.483 2.482 ( -1.282 13.103 -0.336) 13.170 2.840 ( 3.297 2.425 4.634) 6.182 3.120 ( -0.705 -2.651 -8.778) 9.196 3.459 ( 2.647 -1.679 6.033) 6.799 3.606 ( 3.587 0.151 -1.821) 4.025 3.932 ( -0.266 25.187 0.920) 25.205 3.978 ( -1.040 22.156 -1.038) 22.205 5.560 ( 5.950 3.798 0.448) 7.073 5.581 ( 5.027 3.925 -0.416) 6.392 7.469 ( 15.461 -2.822 0.642) 15.730 7.487 ( 8.477 3.240 -0.150) 9.076 8.341 ( 0.012 10.551 0.677) 10.572 8.398 ( -2.670 13.059 -1.955) 13.472 8.959 ( 3.704 -2.941 3.707) 6.009 9.074 ( -6.001 -7.839 0.572) 9.889 9.547 ( -9.450 1.319 -2.520) 9.869 9.658 ( -11.515 4.989 -5.933) 13.881 10.061 ( -1.716 -2.369 8.284) 8.785 10.303 ( -6.970 -4.265 -3.489) 8.886 13.612 ( 1.374 -5.992 2.020) 6.471 13.702 ( 2.839 -10.199 -1.837) 10.745 ======================= Grid point 327 (56/90) ======================= q-point: ( 0.38 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.808 ( -0.420 1.124 1.950) 2.290 1.909 ( 1.557 -1.196 -2.403) 3.103 2.497 ( -3.541 8.423 1.929) 9.339 2.555 ( -5.113 12.499 -0.694) 13.522 2.896 ( 0.186 2.513 2.561) 3.593 3.080 ( -0.445 -1.986 -6.076) 6.408 3.484 ( 3.305 -4.213 5.271) 7.514 3.645 ( 3.446 -4.202 -2.449) 5.960 4.106 ( -9.424 25.548 0.373) 27.233 4.124 ( -9.733 24.597 -0.368) 26.456 5.648 ( 3.830 -2.571 0.169) 4.615 5.655 ( 2.858 -1.801 -0.119) 3.380 7.642 ( 4.661 1.694 1.277) 5.121 7.709 ( 14.406 -6.817 -1.546) 16.012 8.345 ( -5.381 2.652 2.156) 6.375 8.433 ( -3.616 6.721 -1.719) 7.824 8.994 ( 4.282 -5.931 3.183) 7.978 9.041 ( 8.401 -5.254 0.334) 9.914 9.385 ( -11.403 6.111 -1.199) 12.993 9.481 ( -17.242 15.289 -5.027) 23.586 10.042 ( -0.381 0.304 5.144) 5.167 10.215 ( -3.283 2.629 -2.741) 5.020 13.589 ( 2.157 -4.794 1.771) 5.547 13.668 ( 4.790 -9.878 -1.626) 11.098 ======================= Grid point 341 (57/90) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.785 ( 2.050 3.550 1.550) 4.382 1.885 ( -0.926 -1.604 -2.927) 3.463 2.509 ( 4.240 7.344 2.326) 8.794 2.571 ( 5.904 10.226 -0.748) 11.831 2.818 ( 2.705 4.685 4.673) 7.148 3.109 ( -1.099 -1.904 -9.322) 9.578 3.425 ( -0.729 -1.262 6.240) 6.408 3.569 ( 0.183 0.317 -1.735) 1.773 4.073 ( 12.252 21.220 0.781) 24.515 4.112 ( 11.240 19.468 -0.894) 22.497 5.525 ( 2.831 4.903 0.551) 5.689 5.550 ( 2.534 4.390 -0.536) 5.097 7.308 ( 2.570 4.451 2.506) 5.719 7.425 ( 4.064 7.040 -2.495) 8.503 8.392 ( 3.612 6.257 1.175) 7.320 8.496 ( 4.408 7.635 -3.531) 9.497 8.900 ( -2.121 -3.674 5.671) 7.082 9.084 ( -6.401 -11.086 -0.248) 12.804 9.671 ( -0.291 -0.504 -4.722) 4.758 9.773 ( 1.173 2.032 -5.187) 5.693 10.077 ( -0.860 -1.489 10.047) 10.193 10.338 ( -4.715 -8.167 -3.290) 9.987 13.565 ( -1.916 -3.318 1.139) 3.997 13.617 ( -3.697 -6.404 -1.056) 7.470 ======================= Grid point 342 (58/90) ======================= q-point: ( 0.31 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.831 ( -0.371 1.790 0.614) 1.928 1.871 ( 1.292 -1.104 -1.135) 2.044 2.597 ( -0.293 4.409 3.680) 5.750 2.733 ( -0.143 11.311 -1.952) 11.479 2.926 ( 2.320 6.388 1.452) 6.949 3.069 ( -0.645 -1.951 -6.090) 6.427 3.395 ( 0.816 -4.583 5.794) 7.432 3.555 ( 1.033 -4.145 -2.305) 4.854 4.446 ( 2.502 25.370 0.308) 25.495 4.462 ( 2.055 24.551 -0.364) 24.639 5.552 ( 1.386 -5.080 0.345) 5.277 5.568 ( 1.168 -5.554 -0.329) 5.685 7.464 ( 9.513 2.479 2.766) 10.212 7.594 ( 5.613 7.133 -2.832) 9.508 8.428 ( -2.569 -0.006 0.911) 2.726 8.540 ( -3.696 1.453 -4.902) 6.309 8.860 ( 3.045 -6.316 3.598) 7.881 8.900 ( -1.303 -8.593 4.063) 9.594 9.616 ( -6.844 4.528 -1.210) 8.295 9.777 ( -3.278 3.268 -8.100) 9.329 10.099 ( -2.440 6.877 6.942) 10.072 10.254 ( 0.065 -0.858 -1.203) 1.479 13.524 ( 0.793 -7.159 0.054) 7.203 13.527 ( 0.507 -2.497 -0.056) 2.548 ======================= Grid point 343 (59/90) ======================= q-point: ( 0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.830 ( -0.647 1.121 1.016) 1.645 1.883 ( 0.785 -1.360 -1.244) 2.004 2.613 ( -1.762 3.051 3.881) 5.242 2.787 ( -5.645 9.777 -3.210) 11.737 2.986 ( -3.350 5.802 0.453) 6.714 3.055 ( 0.117 -0.203 -3.907) 3.914 3.375 ( 3.549 -6.148 5.591) 9.036 3.540 ( 3.196 -5.536 -2.488) 6.859 4.609 ( -13.429 23.260 0.126) 26.858 4.616 ( -13.269 22.983 -0.175) 26.539 5.526 ( 5.461 -9.459 0.239) 10.925 5.536 ( 5.603 -9.704 -0.215) 11.208 7.586 ( 2.722 -4.715 2.223) 5.881 7.694 ( -1.774 3.073 -2.454) 4.315 8.375 ( -1.036 1.794 1.474) 2.543 8.495 ( -0.233 0.404 -5.284) 5.305 8.835 ( 4.209 -7.291 5.912) 10.287 8.880 ( 4.856 -8.410 1.873) 9.890 9.573 ( -5.571 9.648 -0.173) 11.142 9.758 ( -3.821 6.617 -9.557) 12.236 10.109 ( -4.342 7.520 7.367) 11.388 10.264 ( -0.933 1.615 -1.335) 2.293 13.496 ( 3.856 -6.678 0.518) 7.729 13.521 ( 1.184 -2.052 -0.536) 2.429 ======================= Grid point 359 (60/90) ======================= q-point: ( 0.31 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.852 ( 0.020 0.034 0.083) 0.091 1.859 ( 0.111 0.193 -0.215) 0.309 2.639 ( 0.347 0.600 4.466) 4.520 2.895 ( 2.160 3.741 -7.449) 8.611 3.059 ( 2.970 5.144 0.176) 5.942 3.072 ( 1.398 2.422 -0.818) 2.914 3.290 ( -2.813 -4.872 6.470) 8.574 3.469 ( -1.949 -3.377 -2.609) 4.691 4.915 ( 11.337 19.636 0.032) 22.674 4.919 ( 11.096 19.218 -0.138) 22.192 5.363 ( -7.170 -12.419 0.168) 14.341 5.369 ( -7.411 -12.836 -0.093) 14.822 7.537 ( 1.865 3.230 4.107) 5.548 7.732 ( 2.840 4.919 -4.243) 7.090 8.411 ( -0.192 -0.332 -1.371) 1.424 8.484 ( -2.794 -4.840 -5.782) 8.041 8.768 ( -1.356 -2.348 4.695) 5.422 8.769 ( -1.997 -3.459 6.355) 7.506 9.698 ( 1.818 3.149 -1.816) 4.064 9.778 ( -0.945 -1.637 -4.991) 5.337 10.247 ( 2.306 3.995 1.580) 4.876 10.253 ( 0.722 1.251 1.445) 2.043 13.425 ( -1.483 -2.568 1.667) 3.402 13.501 ( -0.236 -0.409 -1.595) 1.664 ======================= Grid point 542 (61/90) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( 0.000 0.000 -16.278) 16.278 0.638 ( 0.000 0.000 -16.278) 16.278 0.638 ( -0.000 0.000 16.278) 16.278 0.638 ( 0.000 -0.000 16.278) 16.278 1.603 ( 0.000 0.000 -41.461) 41.461 1.603 ( 0.000 0.000 41.461) 41.461 1.616 ( 0.000 0.000 -6.655) 6.655 1.616 ( -0.000 0.000 -6.655) 6.655 1.616 ( -0.000 -0.000 6.655) 6.655 1.616 ( 0.000 0.000 6.655) 6.655 4.006 ( 0.000 0.000 -18.428) 18.428 4.006 ( -0.000 0.000 18.428) 18.428 6.278 ( -0.000 0.000 -0.843) 0.843 6.278 ( 0.000 0.000 -0.843) 0.843 6.278 ( -0.000 0.000 0.843) 0.843 6.278 ( 0.000 0.000 0.843) 0.843 10.139 ( 0.000 -0.000 -0.747) 0.747 10.139 ( 0.000 -0.000 -0.747) 0.747 10.139 ( 0.000 0.000 0.747) 0.747 10.139 ( 0.000 -0.000 0.747) 0.747 13.357 ( 0.000 0.000 -0.823) 0.823 13.357 ( 0.000 -0.000 0.823) 0.823 13.522 ( 0.000 0.000 -0.233) 0.233 13.522 ( 0.000 -0.000 0.233) 0.233 ======================= Grid point 544 (62/90) ======================= q-point: ( 0.06 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.874 ( 16.387 9.461 -12.222) 22.525 0.874 ( 16.387 9.461 12.222) 22.525 1.094 ( 23.898 13.797 -11.990) 30.087 1.094 ( 23.898 13.797 11.990) 30.087 1.664 ( 7.079 4.087 -35.766) 36.688 1.664 ( 7.079 4.087 35.766) 36.688 1.681 ( 5.726 3.306 -6.432) 9.225 1.681 ( 5.726 3.306 6.432) 9.225 1.848 ( 20.444 11.803 -5.822) 24.314 1.848 ( 20.444 11.803 5.822) 24.314 3.675 ( -15.183 -8.766 -7.335) 19.005 3.675 ( -15.183 -8.766 7.335) 19.005 6.364 ( 7.122 4.112 -0.502) 8.239 6.364 ( 7.122 4.112 0.502) 8.239 7.274 ( 56.939 32.874 -20.676) 68.922 7.274 ( 56.939 32.874 20.676) 68.922 9.873 ( -19.137 -11.049 -1.308) 22.137 9.873 ( -19.137 -11.049 1.308) 22.137 10.097 ( -3.527 -2.036 -0.708) 4.134 10.097 ( -3.527 -2.036 0.708) 4.134 13.201 ( -17.792 -10.272 -5.283) 21.212 13.201 ( -17.792 -10.272 5.283) 21.212 13.530 ( 5.587 3.225 -6.045) 8.841 13.530 ( 5.587 3.225 6.045) 8.841 ======================= Grid point 546 (63/90) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 209 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( 14.477 8.358 -7.580) 18.355 1.249 ( 14.477 8.358 7.580) 18.355 1.412 ( 6.416 3.704 -21.901) 23.120 1.412 ( 6.416 3.704 21.901) 23.120 1.887 ( 12.004 6.931 -4.874) 14.693 1.887 ( 12.004 6.931 4.874) 14.693 1.974 ( 17.338 10.010 -12.052) 23.368 1.974 ( 17.338 10.010 12.052) 23.368 2.536 ( 35.052 20.237 -2.021) 40.525 2.536 ( 35.052 20.237 2.021) 40.525 3.466 ( -3.181 -1.837 -6.277) 7.273 3.466 ( -3.181 -1.837 6.277) 7.273 6.587 ( 11.463 6.618 -0.353) 13.242 6.587 ( 11.463 6.618 0.353) 13.242 8.151 ( 13.380 7.725 -1.951) 15.573 8.151 ( 13.380 7.725 1.952) 15.573 9.507 ( -7.201 -4.157 -19.324) 21.037 9.507 ( -7.201 -4.157 19.324) 21.037 9.988 ( -5.545 -3.202 -0.524) 6.425 9.988 ( -5.545 -3.202 0.524) 6.425 12.653 ( -27.509 -15.883 -9.506) 33.157 12.653 ( -27.509 -15.883 9.506) 33.157 13.702 ( 8.040 4.642 -12.260) 15.378 13.702 ( 8.040 4.642 12.260) 15.378 ======================= Grid point 548 (64/90) ======================= q-point: ( 0.19 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.528 ( 9.984 5.764 -3.578) 12.071 1.528 ( 9.984 5.764 3.578) 12.071 1.532 ( 4.958 2.863 -21.308) 22.064 1.532 ( 4.958 2.863 21.308) 22.064 2.211 ( 14.993 8.656 -2.301) 17.465 2.211 ( 14.993 8.656 2.301) 17.465 2.372 ( 16.055 9.269 -2.135) 18.661 2.372 ( 16.055 9.269 2.135) 18.661 3.194 ( 14.146 8.167 -8.007) 18.192 3.194 ( 14.146 8.167 8.007) 18.192 3.640 ( 23.990 13.851 -1.829) 27.762 3.640 ( 23.990 13.851 1.829) 27.762 6.860 ( 11.490 6.634 -1.288) 13.330 6.860 ( 11.490 6.634 1.288) 13.330 8.040 ( -14.602 -8.430 -10.841) 20.045 8.040 ( -14.602 -8.430 10.841) 20.045 9.510 ( 2.097 1.211 -28.238) 28.342 9.510 ( 2.097 1.211 28.238) 28.342 9.860 ( -5.099 -2.944 -0.023) 5.887 9.860 ( -5.099 -2.944 0.023) 5.887 11.980 ( -29.714 -17.155 -11.189) 36.089 11.980 ( -29.714 -17.155 11.189) 36.089 13.878 ( 6.864 3.963 -12.256) 14.596 13.878 ( 6.864 3.963 12.256) 14.596 ======================= Grid point 550 (65/90) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 209 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.649 ( 4.969 2.869 -17.076) 18.014 1.649 ( 4.969 2.869 17.076) 18.014 1.731 ( 7.739 4.468 -1.328) 9.034 1.731 ( 7.739 4.468 1.328) 9.034 2.548 ( 13.681 7.899 -0.868) 15.821 2.548 ( 13.681 7.899 0.868) 15.821 2.690 ( 11.117 6.419 -5.568) 13.993 2.690 ( 11.117 6.419 5.568) 13.993 3.379 ( 6.663 3.847 -4.175) 8.753 3.379 ( 6.663 3.847 4.175) 8.753 4.338 ( 30.384 17.542 -1.636) 35.122 4.338 ( 30.384 17.542 1.636) 35.122 7.100 ( 9.116 5.263 -1.939) 10.703 7.100 ( 9.116 5.263 1.939) 10.703 7.715 ( -11.118 -6.419 -7.536) 14.886 7.715 ( -11.118 -6.419 7.536) 14.886 9.487 ( -4.092 -2.363 -25.475) 25.909 9.487 ( -4.092 -2.363 25.475) 25.909 9.762 ( -3.376 -1.949 -0.893) 3.999 9.762 ( -3.376 -1.949 0.893) 3.999 11.309 ( -27.624 -15.949 -11.837) 34.023 11.309 ( -27.624 -15.949 11.837) 34.023 14.006 ( 3.982 2.299 -9.414) 10.477 14.006 ( 3.982 2.299 9.414) 10.477 ======================= Grid point 552 (66/90) ======================= q-point: ( 0.31 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.752 ( 3.786 2.186 -12.281) 13.036 1.752 ( 3.786 2.186 12.281) 13.036 1.891 ( 6.122 3.535 -0.318) 7.076 1.891 ( 6.122 3.535 0.318) 7.076 2.832 ( 10.722 6.191 -0.327) 12.386 2.832 ( 10.722 6.191 0.327) 12.386 2.892 ( 6.500 3.753 -10.692) 13.063 2.892 ( 6.500 3.753 10.692) 13.063 3.536 ( 6.473 3.737 -2.753) 7.965 3.536 ( 6.473 3.737 2.753) 7.965 4.958 ( 22.528 13.007 -0.624) 26.021 4.958 ( 22.528 13.007 0.624) 26.021 7.295 ( 8.104 4.679 -2.405) 9.662 7.295 ( 8.104 4.679 2.405) 9.662 7.585 ( 0.468 0.270 -6.081) 6.105 7.585 ( 0.468 0.270 6.081) 6.105 9.344 ( -7.728 -4.462 -20.717) 22.557 9.344 ( -7.728 -4.462 20.717) 22.557 9.691 ( -3.112 -1.797 -1.957) 4.092 9.691 ( -3.112 -1.797 1.957) 4.092 10.726 ( -22.207 -12.821 -10.826) 27.834 10.726 ( -22.207 -12.821 10.826) 27.834 14.056 ( 0.331 0.191 -7.148) 7.159 14.056 ( 0.331 0.191 7.148) 7.159 ======================= Grid point 554 (67/90) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 209 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.823 ( 2.390 1.380 -7.837) 8.309 1.823 ( 2.390 1.380 7.837) 8.309 2.013 ( 4.341 2.506 -0.429) 5.031 2.013 ( 4.341 2.506 0.429) 5.031 2.994 ( 2.361 1.363 -10.308) 10.663 2.994 ( 2.361 1.363 10.308) 10.663 3.041 ( 7.294 4.211 -0.155) 8.424 3.041 ( 7.294 4.211 0.155) 8.424 3.662 ( 4.231 2.443 -5.351) 7.246 3.662 ( 4.231 2.443 5.351) 7.246 5.378 ( 13.960 8.060 -0.680) 16.134 5.378 ( 13.960 8.060 0.680) 16.134 7.488 ( 8.569 4.947 -3.004) 10.341 7.488 ( 8.569 4.947 3.004) 10.341 7.725 ( 10.447 6.032 -8.626) 14.830 7.725 ( 10.447 6.032 8.626) 14.830 9.151 ( -8.511 -4.914 -11.339) 15.005 9.151 ( -8.511 -4.914 11.339) 15.005 9.604 ( -4.454 -2.571 -2.706) 5.811 9.604 ( -4.454 -2.571 2.706) 5.811 10.294 ( -14.999 -8.660 -6.465) 18.487 10.294 ( -14.999 -8.660 6.465) 18.487 14.030 ( -2.305 -1.331 -6.441) 6.970 14.030 ( -2.305 -1.331 6.441) 6.970 ======================= Grid point 556 (68/90) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.866 ( 1.261 0.728 -5.858) 6.037 1.866 ( 1.261 0.728 5.858) 6.037 2.090 ( 2.266 1.308 -0.655) 2.698 2.090 ( 2.266 1.308 0.655) 2.698 3.011 ( -0.373 -0.215 -7.587) 7.599 3.011 ( -0.373 -0.215 7.587) 7.599 3.169 ( 3.699 2.136 -0.117) 4.273 3.169 ( 3.699 2.136 0.117) 4.273 3.735 ( 2.132 1.231 -4.787) 5.382 3.735 ( 2.132 1.231 4.787) 5.382 5.619 ( 7.048 4.069 -2.248) 8.444 5.619 ( 7.048 4.069 2.248) 8.444 7.673 ( 6.674 3.853 -3.720) 8.558 7.673 ( 6.674 3.853 3.720) 8.558 7.992 ( 10.704 6.180 -14.685) 19.194 7.992 ( 10.704 6.180 14.685) 19.194 8.969 ( -6.597 -3.809 -1.021) 7.685 8.969 ( -6.597 -3.809 1.021) 7.685 9.497 ( -4.219 -2.436 -2.944) 5.692 9.497 ( -4.219 -2.436 2.944) 5.692 10.032 ( -7.566 -4.368 -0.988) 8.792 10.032 ( -7.566 -4.368 0.988) 8.792 13.970 ( -2.362 -1.364 -6.717) 7.249 13.970 ( -2.362 -1.364 6.717) 7.249 ======================= Grid point 558 (69/90) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.881 ( 0.000 0.000 -5.891) 5.891 1.881 ( 0.000 0.000 5.891) 5.891 2.117 ( 0.000 0.000 -0.722) 0.722 2.117 ( 0.000 0.000 0.722) 0.722 3.002 ( 0.000 0.000 -6.254) 6.254 3.002 ( 0.000 0.000 6.254) 6.254 3.212 ( 0.000 0.000 -0.113) 0.113 3.212 ( 0.000 0.000 0.113) 0.113 3.760 ( 0.000 0.000 -4.170) 4.170 3.760 ( 0.000 0.000 4.170) 4.170 5.702 ( 0.000 0.000 -2.990) 2.990 5.702 ( 0.000 0.000 2.990) 2.990 7.758 ( 0.000 0.000 -4.086) 4.086 7.758 ( 0.000 0.000 4.086) 4.086 8.133 ( 0.000 0.000 -19.400) 19.400 8.133 ( 0.000 0.000 19.400) 19.400 8.883 ( 0.000 0.000 -5.677) 5.677 8.883 ( -0.000 -0.000 5.677) 5.677 9.442 ( 0.000 0.000 -2.923) 2.923 9.442 ( 0.000 0.000 2.923) 2.923 9.944 ( 0.000 0.000 -2.902) 2.902 9.944 ( 0.000 0.000 2.902) 2.902 13.940 ( 0.000 0.000 -6.974) 6.974 13.940 ( 0.000 0.000 6.974) 6.974 ======================= Grid point 578 (70/90) ======================= q-point: ( 0.06 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.166 ( 9.506 16.465 -8.632) 20.880 1.166 ( 9.506 16.465 8.632) 20.880 1.362 ( 5.118 8.865 -19.680) 22.184 1.362 ( 5.118 8.865 19.680) 22.184 1.828 ( 6.560 11.363 -5.402) 14.189 1.828 ( 6.560 11.363 5.402) 14.189 1.867 ( 9.168 15.880 -17.440) 25.306 1.867 ( 9.168 15.880 17.440) 25.306 2.313 ( 19.053 33.001 -2.244) 38.172 2.313 ( 19.053 33.001 2.244) 38.172 3.495 ( -3.664 -6.346 -6.348) 9.695 3.495 ( -3.664 -6.346 6.348) 9.695 6.530 ( 6.885 11.925 -0.187) 13.771 6.530 ( 6.885 11.925 0.187) 13.771 8.022 ( 15.940 27.608 -9.772) 33.343 8.022 ( 15.940 27.608 9.772) 33.343 9.562 ( -8.324 -14.418 -11.708) 20.353 9.562 ( -8.324 -14.418 11.708) 20.353 10.024 ( -2.842 -4.922 -0.680) 5.724 10.024 ( -2.842 -4.922 0.680) 5.724 12.823 ( -14.769 -25.581 -8.659) 30.782 12.823 ( -14.769 -25.581 8.659) 30.782 13.648 ( 4.365 7.561 -11.219) 14.216 13.648 ( 4.365 7.561 11.219) 14.216 ======================= Grid point 580 (71/90) ======================= q-point: ( 0.12 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.460 ( 7.680 10.975 -4.342) 14.081 1.460 ( 7.680 10.975 4.342) 14.081 1.490 ( 4.121 4.540 -20.636) 21.528 1.490 ( 4.121 4.540 20.636) 21.528 2.121 ( 10.473 15.654 -2.999) 19.072 2.121 ( 10.473 15.654 2.999) 19.072 2.228 ( 13.160 14.333 -4.871) 20.058 2.228 ( 13.160 14.333 4.871) 20.058 3.012 ( 21.309 23.000 -4.684) 31.702 3.012 ( 21.309 23.000 4.684) 31.702 3.491 ( 7.264 7.474 -3.472) 10.985 3.491 ( 7.264 7.474 3.472) 10.985 6.810 ( 8.644 15.033 -1.289) 17.389 6.810 ( 8.644 15.033 1.289) 17.389 8.150 ( -7.912 -8.678 -10.295) 15.617 8.150 ( -7.912 -8.678 10.295) 15.617 9.449 ( 2.392 -1.564 -26.105) 26.261 9.449 ( 2.392 -1.564 26.105) 26.261 9.915 ( -4.268 -3.761 -1.098) 5.794 9.915 ( -4.268 -3.761 1.098) 5.794 12.238 ( -22.428 -24.331 -10.559) 34.735 12.238 ( -22.428 -24.331 10.559) 34.735 13.802 ( 5.736 4.724 -12.653) 14.674 13.802 ( 5.736 4.724 12.653) 14.674 ======================= Grid point 582 (72/90) ======================= q-point: ( 0.19 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.597 ( 4.454 3.633 -18.504) 19.376 1.597 ( 4.454 3.633 18.504) 19.376 1.687 ( 5.977 9.589 -2.309) 11.533 1.687 ( 5.977 9.589 2.309) 11.533 2.464 ( 10.287 15.196 -0.936) 18.374 2.464 ( 10.287 15.196 0.936) 18.374 2.573 ( 11.439 10.825 -1.999) 15.875 2.573 ( 11.439 10.825 1.999) 15.875 3.314 ( 5.623 4.842 -7.136) 10.295 3.314 ( 5.623 4.842 7.136) 10.295 4.029 ( 27.448 23.248 -2.015) 36.026 4.029 ( 27.448 23.248 2.015) 36.026 7.097 ( 5.648 16.315 -2.210) 17.406 7.097 ( 5.648 16.315 2.210) 17.406 7.830 ( -12.152 -11.677 -9.155) 19.179 7.830 ( -12.152 -11.677 9.155) 19.179 9.464 ( 1.286 -5.039 -23.346) 23.918 9.464 ( 1.286 -5.039 23.346) 23.918 9.809 ( -4.200 -2.593 -1.804) 5.255 9.809 ( -4.200 -2.593 1.804) 5.255 11.592 ( -24.912 -20.721 -11.466) 34.372 11.592 ( -24.912 -20.721 11.466) 34.372 13.929 ( 5.457 0.623 -10.325) 11.695 13.929 ( 5.457 0.623 10.325) 11.695 ======================= Grid point 584 (73/90) ======================= q-point: ( 0.25 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.706 ( 4.122 2.700 -14.042) 14.881 1.706 ( 4.122 2.700 14.042) 14.881 1.870 ( 4.226 9.164 -0.864) 10.129 1.870 ( 4.226 9.164 0.864) 10.129 2.760 ( 8.766 9.672 -3.864) 13.614 2.760 ( 8.766 9.672 3.864) 13.614 2.838 ( 6.795 11.268 -4.921) 14.048 2.838 ( 6.795 11.268 4.921) 14.048 3.462 ( 6.326 4.207 -0.584) 7.619 3.462 ( 6.326 4.207 0.584) 7.619 4.703 ( 24.246 18.397 -1.225) 30.461 4.703 ( 24.246 18.397 1.225) 30.461 7.323 ( 2.308 15.142 -2.491) 15.518 7.323 ( 2.308 15.142 2.491) 15.518 7.592 ( -4.285 -4.350 -5.790) 8.415 7.592 ( -4.285 -4.350 5.790) 8.415 9.386 ( -3.357 -6.538 -20.464) 21.744 9.386 ( -3.357 -6.538 20.464) 21.744 9.720 ( -2.978 -2.677 -1.125) 4.159 9.720 ( -2.978 -2.677 1.125) 4.159 10.985 ( -23.159 -15.867 -11.518) 30.344 10.985 ( -23.159 -15.867 11.518) 30.344 13.996 ( 3.865 -3.409 -7.576) 9.163 13.996 ( 3.865 -3.409 7.576) 9.163 ======================= Grid point 586 (74/90) ======================= q-point: ( 0.31 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.789 ( 3.035 1.527 -9.349) 9.948 1.789 ( 3.035 1.527 9.350) 9.948 2.016 ( 2.208 8.678 -0.397) 8.963 2.016 ( 2.208 8.678 0.397) 8.963 2.941 ( 5.192 2.359 -10.350) 11.817 2.941 ( 5.192 2.359 10.350) 11.817 3.056 ( 3.267 14.601 -0.781) 14.982 3.056 ( 3.267 14.601 0.781) 14.982 3.601 ( 5.320 2.560 -4.582) 7.473 3.601 ( 5.320 2.560 4.582) 7.473 5.211 ( 16.482 12.017 -0.271) 20.399 5.211 ( 16.482 12.017 0.271) 20.399 7.495 ( 4.777 8.865 -0.798) 10.101 7.495 ( 4.777 8.865 0.798) 10.101 7.622 ( 4.185 8.766 -3.740) 10.409 7.622 ( 4.185 8.766 3.740) 10.409 9.231 ( -6.625 -6.001 -14.809) 17.298 9.231 ( -6.625 -6.001 14.809) 17.298 9.640 ( -3.378 -3.373 -2.003) 5.177 9.640 ( -3.378 -3.373 2.003) 5.177 10.491 ( -18.018 -10.400 -9.259) 22.772 10.491 ( -18.018 -10.400 9.259) 22.772 13.996 ( 1.683 -5.983 -6.194) 8.775 13.996 ( 1.683 -5.983 6.194) 8.775 ======================= Grid point 588 (75/90) ======================= q-point: ( 0.38 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.843 ( 1.987 0.681 -5.999) 6.357 1.843 ( 1.987 0.681 5.999) 6.357 2.119 ( 0.016 7.761 -0.463) 7.774 2.119 ( 0.016 7.761 0.463) 7.774 3.001 ( 1.126 -0.378 -8.848) 8.927 3.001 ( 1.126 -0.378 8.848) 8.927 3.230 ( -0.240 14.190 -0.144) 14.193 3.230 ( -0.240 14.190 0.144) 14.193 3.693 ( 3.457 0.638 -5.188) 6.267 3.693 ( 3.457 0.638 5.188) 6.267 5.527 ( 9.529 6.630 -1.042) 11.655 5.527 ( 9.529 6.630 1.042) 11.655 7.686 ( 5.410 9.628 -3.058) 11.460 7.686 ( 5.410 9.628 3.058) 11.460 7.848 ( 9.470 9.918 -7.279) 15.525 7.848 ( 9.470 9.918 7.279) 15.525 9.056 ( -7.161 -3.776 -4.717) 9.369 9.056 ( -7.161 -3.776 4.717) 9.369 9.523 ( -4.613 -5.704 -2.164) 7.648 9.523 ( -4.613 -5.704 2.164) 7.648 10.161 ( -11.332 -4.314 -4.089) 12.797 10.161 ( -11.332 -4.314 4.089) 12.797 13.948 ( 0.445 -6.428 -6.108) 8.878 13.948 ( 0.445 -6.428 6.108) 8.878 ======================= Grid point 590 (76/90) ======================= q-point: ( 0.44 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.872 ( 0.889 -0.023 -5.436) 5.508 1.872 ( 0.889 -0.023 5.436) 5.508 2.171 ( -2.246 6.522 -0.511) 6.917 2.171 ( -2.246 6.522 0.511) 6.917 2.998 ( -0.037 -0.937 -6.559) 6.625 2.998 ( -0.037 -0.937 6.559) 6.625 3.324 ( -4.693 12.958 -0.069) 13.782 3.324 ( -4.693 12.958 0.069) 13.782 3.737 ( 1.861 -1.029 -4.219) 4.724 3.737 ( 1.861 -1.029 4.219) 4.724 5.683 ( 3.347 2.130 -2.204) 4.539 5.683 ( 3.347 2.130 2.204) 4.539 7.833 ( -0.046 8.571 -4.923) 9.885 7.833 ( -0.046 8.571 4.923) 9.885 8.076 ( 6.007 4.149 -13.479) 15.330 8.076 ( 6.007 4.149 13.479) 15.330 8.931 ( -4.785 0.930 -3.990) 6.299 8.931 ( -4.785 0.930 3.990) 6.299 9.399 ( -0.639 -7.240 -2.766) 7.776 9.399 ( -0.639 -7.240 2.766) 7.776 10.006 ( -5.175 1.475 -0.738) 5.431 10.006 ( -5.175 1.475 0.738) 5.431 13.901 ( 1.385 -5.199 -6.449) 8.399 13.901 ( 1.385 -5.199 6.449) 8.399 ======================= Grid point 612 (77/90) ======================= q-point: ( 0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 209 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.576 ( 2.766 4.791 -19.151) 19.934 1.576 ( 2.766 4.791 19.151) 19.934 1.689 ( 6.297 10.907 -2.436) 12.827 1.689 ( 6.297 10.907 2.436) 12.827 2.452 ( 8.808 15.256 -0.099) 17.616 2.452 ( 8.808 15.256 0.099) 17.616 2.532 ( 9.475 16.410 -0.177) 18.950 2.532 ( 9.475 16.410 0.177) 18.950 3.287 ( 3.966 6.869 -8.116) 11.348 3.287 ( 3.966 6.869 8.116) 11.348 3.899 ( 17.240 29.861 -1.970) 34.537 3.899 ( 17.240 29.861 1.970) 34.537 7.146 ( 9.868 17.092 -2.710) 19.922 7.146 ( 9.868 17.092 2.710) 19.922 7.882 ( -8.816 -15.269 -10.061) 20.300 7.882 ( -8.816 -15.269 10.061) 20.300 9.412 ( -1.410 -2.441 -21.499) 21.683 9.412 ( -1.410 -2.441 21.499) 21.683 9.835 ( -2.546 -4.411 -2.931) 5.876 9.835 ( -2.546 -4.411 2.931) 5.876 11.713 ( -15.723 -27.233 -11.123) 33.356 11.713 ( -15.723 -27.233 11.123) 33.356 13.876 ( 1.421 2.461 -10.446) 10.825 13.876 ( 1.421 2.461 10.446) 10.825 ======================= Grid point 614 (78/90) ======================= q-point: ( 0.19 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.673 ( 3.217 3.749 -14.982) 15.775 1.673 ( 3.217 3.749 14.982) 15.775 1.900 ( 5.057 11.289 -1.356) 12.444 1.900 ( 5.057 11.289 1.356) 12.444 2.702 ( 7.059 8.127 -6.705) 12.682 2.702 ( 7.059 8.127 6.705) 12.682 2.873 ( 8.402 18.526 -0.335) 20.345 2.873 ( 8.402 18.526 0.335) 20.345 3.413 ( 4.436 5.045 -2.642) 7.219 3.413 ( 4.436 5.045 2.642) 7.219 4.521 ( 20.480 24.873 -1.688) 32.263 4.521 ( 20.480 24.873 1.688) 32.263 7.413 ( 1.871 7.315 -2.098) 7.836 7.413 ( 1.871 7.315 2.098) 7.836 7.658 ( -3.242 1.728 -4.761) 6.014 7.658 ( -3.242 1.728 4.761) 6.014 9.354 ( -1.039 -5.028 -17.250) 17.997 9.354 ( -1.039 -5.028 17.250) 17.997 9.739 ( -3.070 -4.244 -2.748) 5.915 9.739 ( -3.070 -4.244 2.748) 5.915 11.170 ( -18.226 -20.976 -11.444) 30.053 11.170 ( -18.226 -20.976 11.444) 30.053 13.900 ( 1.892 -3.278 -7.445) 8.352 13.900 ( 1.892 -3.278 7.445) 8.352 ======================= Grid point 616 (79/90) ======================= q-point: ( 0.25 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 386 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.756 ( 2.804 2.292 -10.381) 10.994 1.756 ( 2.804 2.292 10.381) 10.994 2.085 ( 2.676 11.866 -0.685) 12.183 2.085 ( 2.676 11.866 0.685) 12.183 2.872 ( 5.736 3.539 -10.796) 12.727 2.872 ( 5.736 3.539 10.796) 12.727 3.174 ( 4.245 19.233 -0.411) 19.700 3.174 ( 4.245 19.233 0.411) 19.700 3.541 ( 4.894 3.798 -3.172) 6.960 3.541 ( 4.894 3.798 3.172) 6.960 5.062 ( 16.763 16.955 -1.091) 23.868 5.062 ( 16.763 16.955 1.091) 23.868 7.400 ( 3.345 -4.838 -1.500) 6.070 7.400 ( 3.345 -4.838 1.500) 6.070 7.803 ( -0.365 21.287 -1.245) 21.326 7.803 ( -0.365 21.287 1.245) 21.326 9.261 ( -3.838 -5.527 -14.575) 16.054 9.261 ( -3.838 -5.527 14.575) 16.054 9.658 ( -2.319 -2.914 -2.201) 4.326 9.658 ( -2.319 -2.914 2.201) 4.326 10.681 ( -17.094 -14.329 -10.796) 24.781 10.681 ( -17.094 -14.329 10.796) 24.781 13.881 ( 2.369 -7.551 -5.472) 9.621 13.881 ( 2.369 -7.551 5.472) 9.621 ======================= Grid point 618 (80/90) ======================= q-point: ( 0.31 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.816 ( 2.112 1.122 -6.231) 6.674 1.816 ( 2.112 1.122 6.231) 6.674 2.225 ( -0.263 11.766 -0.333) 11.773 2.225 ( -0.263 11.766 0.333) 11.773 2.966 ( 2.807 0.268 -10.119) 10.505 2.966 ( 2.807 0.268 10.119) 10.505 3.406 ( 0.926 17.916 -0.557) 17.949 3.406 ( 0.926 17.916 0.557) 17.949 3.649 ( 2.949 3.873 -5.143) 7.081 3.649 ( 2.949 3.873 5.143) 7.081 5.431 ( 10.564 9.470 -0.381) 14.192 5.431 ( 10.564 9.470 0.381) 14.192 7.509 ( 12.400 -2.001 -2.657) 12.838 7.509 ( 12.400 -2.001 2.657) 12.838 8.007 ( -1.382 21.998 -1.058) 22.066 8.007 ( -1.382 21.998 1.058) 22.066 9.125 ( -5.212 -4.369 -8.178) 10.637 9.125 ( -5.212 -4.369 8.178) 10.637 9.568 ( -5.682 -3.051 -2.662) 6.977 9.568 ( -5.682 -3.051 2.662) 6.977 10.313 ( -12.171 -7.303 -7.864) 16.227 10.313 ( -12.171 -7.303 7.864) 16.227 13.837 ( 2.479 -9.119 -4.819) 10.608 13.837 ( 2.479 -9.119 4.819) 10.608 ======================= Grid point 620 (81/90) ======================= q-point: ( 0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 386 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.853 ( 1.358 0.300 -4.402) 4.617 1.853 ( 1.358 0.300 4.402) 4.617 2.310 ( -3.088 10.875 -0.170) 11.306 2.310 ( -3.088 10.875 0.170) 11.306 2.985 ( 0.422 -1.094 -7.351) 7.444 2.985 ( 0.422 -1.094 7.351) 7.444 3.563 ( -1.184 13.527 -2.127) 13.745 3.563 ( -1.184 13.527 2.127) 13.745 3.715 ( -1.413 6.421 -3.434) 7.417 3.715 ( -1.413 6.421 3.434) 7.417 5.633 ( 5.551 3.570 -0.514) 6.619 5.633 ( 5.551 3.570 0.514) 6.619 7.729 ( 12.945 -2.005 -5.993) 14.406 7.729 ( 12.945 -2.005 5.993) 14.406 8.180 ( -2.188 17.039 -1.877) 17.281 8.180 ( -2.188 17.039 1.877) 17.281 9.031 ( -2.970 1.825 -0.554) 3.529 9.031 ( -2.970 1.825 0.554) 3.529 9.389 ( -8.466 -6.424 -0.970) 10.672 9.389 ( -8.466 -6.424 0.970) 10.672 10.118 ( -6.337 -0.290 -3.831) 7.410 10.118 ( -6.337 -0.290 3.831) 7.410 13.793 ( 2.818 -8.439 -4.890) 10.152 13.793 ( 2.818 -8.439 4.890) 10.152 ======================= Grid point 622 (82/90) ======================= q-point: ( 0.44 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.867 ( 0.264 -0.458 -4.502) 4.533 1.867 ( 0.264 -0.458 4.502) 4.533 2.337 ( -5.539 9.593 -0.198) 11.079 2.337 ( -5.539 9.593 0.198) 11.079 2.979 ( 0.456 -0.789 -6.015) 6.084 2.979 ( 0.456 -0.789 6.015) 6.084 3.624 ( -4.747 8.222 -3.330) 10.062 3.624 ( -4.747 8.222 3.330) 10.062 3.733 ( -4.901 8.489 -0.775) 9.833 3.733 ( -4.901 8.489 0.775) 9.833 5.699 ( 0.389 -0.673 -0.985) 1.255 5.699 ( 0.389 -0.673 0.985) 1.255 7.845 ( 3.619 -6.268 -8.802) 11.396 7.845 ( 3.619 -6.268 8.802) 11.396 8.247 ( -5.753 9.964 -3.670) 12.077 8.247 ( -5.753 9.964 3.670) 12.077 9.047 ( -6.028 10.441 -1.733) 12.180 9.047 ( -6.028 10.441 1.733) 12.180 9.238 ( 4.102 -7.104 -1.628) 8.363 9.238 ( 4.102 -7.104 1.628) 8.363 10.065 ( -2.168 3.755 -2.183) 4.854 10.065 ( -2.168 3.755 2.183) 4.854 13.774 ( 4.130 -7.153 -5.008) 9.659 13.774 ( 4.130 -7.153 5.008) 9.659 ======================= Grid point 648 (83/90) ======================= q-point: ( 0.19 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.742 ( 1.810 3.134 -10.755) 11.348 1.742 ( 1.810 3.134 10.755) 11.348 2.128 ( 6.383 11.055 -0.943) 12.800 2.128 ( 6.383 11.055 0.943) 12.800 2.835 ( 3.147 5.450 -10.799) 12.499 2.835 ( 3.147 5.450 10.799) 12.499 3.242 ( 9.874 17.103 -0.448) 19.754 3.242 ( 9.874 17.103 0.448) 19.754 3.516 ( 3.239 5.610 -2.509) 6.946 3.516 ( 3.239 5.610 2.509) 6.946 4.996 ( 12.535 21.712 -1.391) 25.109 4.996 ( 12.535 21.712 1.391) 25.109 7.342 ( -2.893 -5.011 -0.503) 5.808 7.342 ( -2.893 -5.011 0.503) 5.808 7.929 ( 9.198 15.932 -1.785) 18.483 7.929 ( 9.198 15.932 1.785) 18.483 9.265 ( -2.607 -4.516 -14.011) 14.950 9.265 ( -2.607 -4.516 14.011) 14.950 9.663 ( -1.511 -2.618 -0.026) 3.023 9.663 ( -1.511 -2.618 0.026) 3.023 10.763 ( -11.116 -19.254 -11.159) 24.876 10.763 ( -11.116 -19.254 11.159) 24.876 13.813 ( -2.812 -4.870 -4.977) 7.509 13.813 ( -2.812 -4.870 4.977) 7.509 ======================= Grid point 650 (84/90) ======================= q-point: ( 0.25 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.797 ( 1.615 1.767 -6.467) 6.896 1.797 ( 1.615 1.767 6.467) 6.896 2.330 ( 3.156 12.070 -0.775) 12.499 2.330 ( 3.156 12.070 0.775) 12.499 2.921 ( 2.704 1.522 -10.866) 11.300 2.921 ( 2.704 1.522 10.866) 11.300 3.485 ( 3.113 6.596 -1.194) 7.390 3.485 ( 3.113 6.596 1.194) 7.390 3.694 ( 5.644 16.143 -3.580) 17.472 3.694 ( 5.644 16.143 3.580) 17.472 5.363 ( 9.413 12.442 -1.023) 15.635 5.363 ( 9.413 12.442 1.023) 15.635 7.325 ( 5.267 -1.456 -1.099) 5.574 7.325 ( 5.267 -1.456 1.099) 5.574 8.200 ( 3.109 16.417 -2.284) 16.865 8.200 ( 3.109 16.417 2.284) 16.865 9.153 ( -4.078 -5.886 -10.459) 12.676 9.153 ( -4.078 -5.886 10.459) 12.676 9.635 ( -2.053 1.107 -3.230) 3.984 9.635 ( -2.053 1.107 3.230) 3.984 10.417 ( -10.142 -11.598 -9.757) 18.237 10.417 ( -10.142 -11.598 9.757) 18.237 13.721 ( -0.193 -7.718 -3.477) 8.467 13.721 ( -0.193 -7.718 3.477) 8.467 ======================= Grid point 652 (85/90) ======================= q-point: ( 0.31 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.835 ( 1.276 0.798 -3.377) 3.697 1.835 ( 1.276 0.798 3.377) 3.697 2.470 ( -1.101 12.009 -1.058) 12.105 2.470 ( -1.101 12.009 1.058) 12.105 2.961 ( 1.359 -0.448 -8.050) 8.176 2.961 ( 1.359 -0.448 8.050) 8.176 3.553 ( 2.858 -0.998 -3.991) 5.009 3.553 ( 2.858 -0.998 3.991) 5.009 3.954 ( -0.622 23.727 -1.407) 23.777 3.954 ( -0.622 23.727 1.407) 23.777 5.571 ( 5.503 3.842 -0.611) 6.739 5.571 ( 5.503 3.842 0.611) 6.739 7.481 ( 12.116 0.005 -0.557) 12.129 7.481 ( 12.116 0.005 0.557) 12.129 8.362 ( -1.064 11.519 -1.641) 11.683 8.362 ( -1.064 11.519 1.641) 11.683 9.041 ( -1.222 -4.830 -4.120) 6.465 9.041 ( -1.222 -4.830 4.120) 6.465 9.558 ( -9.713 2.789 -3.918) 10.839 9.558 ( -9.713 2.789 3.918) 10.839 10.206 ( -5.482 -2.933 -6.857) 9.256 10.206 ( -5.482 -2.933 6.857) 9.256 13.658 ( 2.138 -8.178 -2.723) 8.881 13.658 ( 2.138 -8.178 2.723) 8.881 ======================= Grid point 654 (86/90) ======================= q-point: ( 0.38 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.856 ( 0.643 0.032 -3.003) 3.071 1.856 ( 0.643 0.032 3.003) 3.071 2.533 ( -4.501 10.694 -1.705) 11.727 2.533 ( -4.501 10.694 1.705) 11.727 2.969 ( 0.162 -0.033 -5.302) 5.305 2.969 ( 0.162 -0.033 5.302) 5.305 3.579 ( 3.189 -4.215 -4.577) 6.992 3.579 ( 3.189 -4.215 4.577) 6.992 4.115 ( -9.544 25.045 -0.525) 26.808 4.115 ( -9.544 25.045 0.525) 26.808 5.652 ( 3.372 -2.224 -0.205) 4.045 5.652 ( 3.372 -2.224 0.205) 4.045 7.674 ( 9.077 -2.664 -2.066) 9.682 7.674 ( 9.077 -2.664 2.066) 9.682 8.392 ( -3.262 4.185 -2.628) 5.921 8.392 ( -3.262 4.185 2.628) 5.921 9.039 ( 5.486 -4.914 -1.092) 7.445 9.039 ( 5.486 -4.914 1.092) 7.445 9.396 ( -13.328 9.609 -3.088) 16.718 9.396 ( -13.328 9.609 3.088) 16.718 10.142 ( -2.820 2.603 -5.090) 6.374 10.142 ( -2.820 2.603 5.090) 6.374 13.629 ( 3.528 -7.442 -2.399) 8.578 13.629 ( 3.528 -7.442 2.399) 8.578 ======================= Grid point 682 (87/90) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 209 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.827 ( 0.737 1.277 -2.936) 3.286 1.827 ( 0.737 1.277 2.936) 3.286 2.549 ( 5.284 9.151 -1.745) 10.710 2.549 ( 5.284 9.151 1.745) 10.710 2.942 ( 0.511 0.885 -8.344) 8.406 2.942 ( 0.511 0.885 8.344) 8.406 3.518 ( -0.384 -0.665 -3.876) 3.951 3.518 ( -0.384 -0.665 3.876) 3.951 4.092 ( 11.766 20.379 -1.198) 23.562 4.092 ( 11.766 20.379 1.198) 23.562 5.538 ( 2.681 4.644 -0.769) 5.417 5.538 ( 2.681 4.644 0.769) 5.417 7.367 ( 3.312 5.737 -3.537) 7.510 7.367 ( 3.312 5.737 3.537) 7.510 8.431 ( 3.704 6.416 -3.074) 8.021 8.431 ( 3.704 6.416 3.074) 8.021 9.021 ( -3.812 -6.603 -6.228) 9.845 9.021 ( -3.812 -6.603 6.228) 9.845 9.672 ( 0.553 0.958 -4.279) 4.420 9.672 ( 0.553 0.958 4.279) 4.420 10.241 ( -3.009 -5.213 -7.269) 9.437 10.241 ( -3.009 -5.212 7.269) 9.437 13.592 ( -2.828 -4.899 -1.553) 5.866 13.592 ( -2.828 -4.899 1.553) 5.866 ======================= Grid point 684 (88/90) ======================= q-point: ( 0.31 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.848 ( 0.563 0.497 -1.189) 1.407 1.848 ( 0.563 0.497 1.189) 1.407 2.675 ( -0.402 7.420 -4.156) 8.514 2.675 ( -0.402 7.420 4.156) 8.514 2.973 ( 1.073 2.584 -3.881) 4.785 2.973 ( 1.073 2.584 3.881) 4.785 3.492 ( 0.781 -4.434 -4.491) 6.359 3.492 ( 0.781 -4.434 4.491) 6.359 4.454 ( 2.285 24.959 -0.477) 25.068 4.454 ( 2.285 24.959 0.477) 25.068 5.560 ( 1.278 -5.312 -0.476) 5.484 5.560 ( 1.278 -5.312 0.476) 5.484 7.529 ( 7.572 4.704 -3.933) 9.743 7.529 ( 7.572 4.704 3.933) 9.743 8.463 ( -2.584 -0.278 -3.075) 4.027 8.463 ( -2.584 -0.278 3.075) 4.027 8.922 ( 0.465 -6.250 -1.928) 6.557 8.922 ( 0.465 -6.250 1.928) 6.557 9.647 ( -5.475 4.289 -5.014) 8.574 9.647 ( -5.475 4.289 5.014) 8.574 10.205 ( -0.920 2.534 -4.272) 5.052 10.205 ( -0.920 2.534 4.272) 5.052 13.525 ( 0.643 -4.840 -0.077) 4.883 13.525 ( 0.643 -4.840 0.077) 4.883 ======================= Grid point 686 (89/90) ======================= q-point: ( 0.38 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 209 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.855 ( 0.040 -0.069 -1.573) 1.575 1.855 ( 0.040 -0.069 1.573) 1.575 2.703 ( -3.125 5.412 -5.385) 8.249 2.703 ( -3.125 5.412 5.385) 8.249 3.003 ( -2.089 3.618 -1.653) 4.493 3.003 ( -2.089 3.618 1.653) 4.493 3.473 ( 3.293 -5.704 -4.681) 8.081 3.473 ( 3.293 -5.704 4.681) 8.081 4.612 ( -13.341 23.107 -0.214) 26.683 4.612 ( -13.341 23.107 0.214) 26.683 5.531 ( 5.526 -9.571 -0.320) 11.056 5.531 ( 5.526 -9.571 0.320) 11.056 7.639 ( 0.439 -0.761 -3.212) 3.330 7.639 ( 0.439 -0.761 3.212) 3.330 8.416 ( 0.139 -0.240 -3.151) 3.163 8.416 ( 0.139 -0.240 3.151) 3.163 8.900 ( 3.791 -6.566 -0.684) 7.613 8.900 ( 3.791 -6.566 0.684) 7.613 9.614 ( -4.925 8.531 -5.262) 11.168 9.614 ( -4.925 8.531 5.262) 11.168 10.215 ( -2.400 4.156 -4.139) 6.338 10.215 ( -2.400 4.156 4.139) 6.338 13.508 ( 2.511 -4.349 -0.745) 5.077 13.508 ( 2.511 -4.349 0.745) 5.077 ======================= Grid point 718 (90/90) ======================= q-point: ( 0.31 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 3.35e-04 3.35e-04 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.855 ( 0.100 0.174 -0.217) 0.295 1.855 ( 0.100 0.174 0.217) 0.295 2.752 ( 0.643 1.113 -7.434) 7.544 2.752 ( 0.643 1.113 7.434) 7.544 3.063 ( 2.607 4.516 -0.276) 5.222 3.063 ( 2.607 4.516 0.276) 5.222 3.398 ( -2.223 -3.851 -5.009) 6.698 3.398 ( -2.223 -3.851 5.009) 6.698 4.916 ( 11.193 19.386 -0.122) 22.386 4.916 ( 11.193 19.386 0.122) 22.386 5.366 ( -7.266 -12.585 -0.183) 14.533 5.366 ( -7.266 -12.585 0.183) 14.533 7.634 ( 2.376 4.115 -5.877) 7.558 7.634 ( 2.376 4.115 5.877) 7.558 8.412 ( -1.676 -2.904 -1.905) 3.856 8.412 ( -1.676 -2.904 1.905) 3.856 8.827 ( -1.487 -2.576 -0.471) 3.012 8.827 ( -1.487 -2.576 0.471) 3.012 9.698 ( 0.587 1.017 -2.511) 2.773 9.698 ( 0.587 1.017 2.511) 2.773 10.266 ( 1.318 2.284 -0.234) 2.647 10.266 ( 1.318 2.284 0.234) 2.647 13.463 ( -0.841 -1.456 -2.305) 2.854 13.463 ( -0.841 -1.456 2.305) 2.854 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/24576 10.0 417.389 417.389 311.488 0.000 0.000 0.000 3/24576 20.0 136.340 136.340 113.798 0.000 0.000 0.000 3/24576 30.0 73.528 73.528 54.790 0.000 0.000 0.000 3/24576 40.0 55.489 55.489 35.706 0.000 0.000 0.000 3/24576 50.0 45.682 45.682 26.727 0.000 0.000 0.000 3/24576 60.0 38.386 38.386 21.415 0.000 0.000 0.000 3/24576 70.0 32.560 32.560 17.842 0.000 0.000 0.000 3/24576 80.0 27.907 27.907 15.259 0.000 0.000 0.000 3/24576 90.0 24.210 24.210 13.306 0.000 0.000 0.000 3/24576 100.0 21.267 21.267 11.784 0.000 0.000 0.000 3/24576 110.0 18.903 18.903 10.568 0.000 0.000 0.000 3/24576 120.0 16.983 16.983 9.577 0.000 0.000 0.000 3/24576 130.0 15.402 15.402 8.756 0.000 0.000 0.000 3/24576 140.0 14.085 14.085 8.066 0.000 0.000 0.000 3/24576 150.0 12.974 12.974 7.478 0.000 0.000 0.000 3/24576 160.0 12.025 12.025 6.970 0.000 0.000 0.000 3/24576 170.0 11.207 11.207 6.529 0.000 0.000 0.000 3/24576 180.0 10.494 10.494 6.141 0.000 0.000 0.000 3/24576 190.0 9.869 9.869 5.797 0.000 0.000 0.000 3/24576 200.0 9.315 9.315 5.491 0.000 0.000 0.000 3/24576 210.0 8.821 8.821 5.216 0.000 0.000 0.000 3/24576 220.0 8.379 8.379 4.968 0.000 0.000 0.000 3/24576 230.0 7.979 7.979 4.742 0.000 0.000 0.000 3/24576 240.0 7.618 7.618 4.537 0.000 0.000 0.000 3/24576 250.0 7.288 7.288 4.349 0.000 0.000 0.000 3/24576 260.0 6.986 6.986 4.176 0.000 0.000 0.000 3/24576 270.0 6.709 6.709 4.017 0.000 0.000 0.000 3/24576 280.0 6.454 6.454 3.870 0.000 0.000 0.000 3/24576 290.0 6.217 6.217 3.733 0.000 0.000 0.000 3/24576 300.0 5.998 5.998 3.606 0.000 0.000 0.000 3/24576 310.0 5.794 5.794 3.487 0.000 0.000 0.000 3/24576 320.0 5.604 5.604 3.376 0.000 0.000 0.000 3/24576 330.0 5.426 5.426 3.271 0.000 0.000 0.000 3/24576 340.0 5.260 5.260 3.174 0.000 0.000 0.000 3/24576 350.0 5.103 5.103 3.081 0.000 0.000 0.000 3/24576 360.0 4.956 4.956 2.995 0.000 0.000 0.000 3/24576 370.0 4.817 4.817 2.913 0.000 0.000 0.000 3/24576 380.0 4.686 4.686 2.835 0.000 0.000 0.000 3/24576 390.0 4.562 4.562 2.761 0.000 0.000 0.000 3/24576 400.0 4.444 4.444 2.691 0.000 0.000 0.000 3/24576 410.0 4.332 4.332 2.625 0.000 0.000 0.000 3/24576 420.0 4.226 4.226 2.562 0.000 0.000 0.000 3/24576 430.0 4.125 4.125 2.502 0.000 0.000 0.000 3/24576 440.0 4.029 4.029 2.445 0.000 0.000 0.000 3/24576 450.0 3.938 3.938 2.390 0.000 0.000 0.000 3/24576 460.0 3.850 3.850 2.337 0.000 0.000 0.000 3/24576 470.0 3.766 3.766 2.287 0.000 0.000 0.000 3/24576 480.0 3.686 3.686 2.239 0.000 0.000 0.000 3/24576 490.0 3.610 3.610 2.193 0.000 0.000 0.000 3/24576 500.0 3.536 3.536 2.149 0.000 0.000 0.000 3/24576 510.0 3.465 3.465 2.107 0.000 0.000 0.000 3/24576 520.0 3.398 3.398 2.066 0.000 0.000 0.000 3/24576 530.0 3.333 3.333 2.027 0.000 0.000 0.000 3/24576 540.0 3.270 3.270 1.989 0.000 0.000 0.000 3/24576 550.0 3.209 3.209 1.953 0.000 0.000 0.000 3/24576 560.0 3.151 3.151 1.918 0.000 0.000 0.000 3/24576 570.0 3.095 3.095 1.884 0.000 0.000 0.000 3/24576 580.0 3.041 3.041 1.852 0.000 0.000 0.000 3/24576 590.0 2.989 2.989 1.820 0.000 0.000 0.000 3/24576 600.0 2.939 2.939 1.790 0.000 0.000 0.000 3/24576 610.0 2.890 2.890 1.760 0.000 0.000 0.000 3/24576 620.0 2.843 2.843 1.732 0.000 0.000 0.000 3/24576 630.0 2.797 2.797 1.704 0.000 0.000 0.000 3/24576 640.0 2.753 2.753 1.678 0.000 0.000 0.000 3/24576 650.0 2.710 2.710 1.652 0.000 0.000 0.000 3/24576 660.0 2.669 2.669 1.627 0.000 0.000 0.000 3/24576 670.0 2.628 2.628 1.602 0.000 0.000 0.000 3/24576 680.0 2.589 2.589 1.579 0.000 0.000 0.000 3/24576 690.0 2.552 2.552 1.556 0.000 0.000 0.000 3/24576 700.0 2.515 2.515 1.533 0.000 0.000 0.000 3/24576 710.0 2.479 2.479 1.512 0.000 0.000 0.000 3/24576 720.0 2.444 2.444 1.491 0.000 0.000 0.000 3/24576 730.0 2.411 2.411 1.470 0.000 0.000 0.000 3/24576 740.0 2.378 2.378 1.450 0.000 0.000 0.000 3/24576 750.0 2.346 2.346 1.431 0.000 0.000 0.000 3/24576 760.0 2.315 2.315 1.412 0.000 0.000 0.000 3/24576 770.0 2.285 2.285 1.394 0.000 0.000 0.000 3/24576 780.0 2.255 2.255 1.376 0.000 0.000 0.000 3/24576 790.0 2.226 2.226 1.359 0.000 0.000 0.000 3/24576 800.0 2.199 2.199 1.342 0.000 0.000 0.000 3/24576 810.0 2.171 2.171 1.325 0.000 0.000 0.000 3/24576 820.0 2.145 2.145 1.309 0.000 0.000 0.000 3/24576 830.0 2.119 2.119 1.293 0.000 0.000 0.000 3/24576 840.0 2.093 2.093 1.278 0.000 0.000 0.000 3/24576 850.0 2.069 2.069 1.263 0.000 0.000 0.000 3/24576 860.0 2.044 2.044 1.248 0.000 0.000 0.000 3/24576 870.0 2.021 2.021 1.234 0.000 0.000 0.000 3/24576 880.0 1.998 1.998 1.220 0.000 0.000 0.000 3/24576 890.0 1.975 1.975 1.206 0.000 0.000 0.000 3/24576 900.0 1.953 1.953 1.192 0.000 0.000 0.000 3/24576 910.0 1.932 1.932 1.179 0.000 0.000 0.000 3/24576 920.0 1.910 1.910 1.167 0.000 0.000 0.000 3/24576 930.0 1.890 1.890 1.154 0.000 0.000 0.000 3/24576 940.0 1.870 1.870 1.142 0.000 0.000 0.000 3/24576 950.0 1.850 1.850 1.130 0.000 0.000 0.000 3/24576 960.0 1.831 1.831 1.118 0.000 0.000 0.000 3/24576 970.0 1.812 1.812 1.106 0.000 0.000 0.000 3/24576 980.0 1.793 1.793 1.095 0.000 0.000 0.000 3/24576 990.0 1.775 1.775 1.084 0.000 0.000 0.000 3/24576 1000.0 1.757 1.757 1.073 0.000 0.000 0.000 3/24576 Thermal conductivity related properties were written into "kappa-m16164.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:39:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|