----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:19:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [4 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) Number of symmetry operations in supercell: 384 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.504430446370278 0.000000000000000 0.000000000000000 b -1.752215223185139 3.034925792352301 0.000000000000000 c 0.000000000000000 0.000000000000000 13.501729400000000 Atomic positions (fractional): *1 Cs 0.66666666666667 0.33333333333333 0.25000000000000 132.905 2 Cs 0.33333333333333 0.66666666666667 0.75000000000000 132.905 *3 Dy 0.00000000000000 0.00000000000000 0.00000000000000 162.500 4 Dy 0.00000000000000 0.00000000000000 0.50000000000000 162.500 *5 O 0.66666666666667 0.33333333333333 0.58286571608693 15.999 6 O 0.66666666666667 0.33333333333333 0.91713428391307 15.999 7 O 0.33333333333333 0.66666666666667 0.41713428391307 15.999 8 O 0.33333333333333 0.66666666666667 0.08286571608693 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.504430446370278 0.000000000000000 0.000000000000000 b -1.752215223185139 3.034925792352301 0.000000000000000 c 0.000000000000000 0.000000000000000 13.501729400000000 Atomic positions (fractional): *1 Cs 0.66666666666667 0.33333333333333 0.25000000000000 132.905 > 1 2 Cs 0.33333333333333 0.66666666666667 0.75000000000000 132.905 > 2 *3 Dy 0.00000000000000 0.00000000000000 0.00000000000000 162.500 > 3 4 Dy 0.00000000000000 0.00000000000000 0.50000000000000 162.500 > 4 *5 O 0.66666666666667 0.33333333333333 0.58286571608693 15.999 > 5 6 O 0.66666666666667 0.33333333333333 0.91713428391307 15.999 > 6 7 O 0.33333333333333 0.66666666666667 0.41713428391307 15.999 > 7 8 O 0.33333333333333 0.66666666666667 0.08286571608693 15.999 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.017721785481111 0.000000000000000 0.000000000000000 b -7.008860892740556 12.139703169409204 0.000000000000000 c 0.000000000000000 0.000000000000000 13.501729400000000 Atomic positions (fractional): *1 Cs 0.16666666666667 0.08333333333333 0.25000000000000 132.905 > 1 2 Cs 0.41666666666667 0.08333333333333 0.25000000000000 132.905 > 1 3 Cs 0.66666666666667 0.08333333333333 0.25000000000000 132.905 > 1 4 Cs 0.91666666666667 0.08333333333333 0.25000000000000 132.905 > 1 5 Cs 0.16666666666667 0.33333333333333 0.25000000000000 132.905 > 1 6 Cs 0.41666666666667 0.33333333333333 0.25000000000000 132.905 > 1 7 Cs 0.66666666666667 0.33333333333333 0.25000000000000 132.905 > 1 8 Cs 0.91666666666667 0.33333333333333 0.25000000000000 132.905 > 1 9 Cs 0.16666666666667 0.58333333333333 0.25000000000000 132.905 > 1 10 Cs 0.41666666666667 0.58333333333333 0.25000000000000 132.905 > 1 11 Cs 0.66666666666667 0.58333333333333 0.25000000000000 132.905 > 1 12 Cs 0.91666666666667 0.58333333333333 0.25000000000000 132.905 > 1 13 Cs 0.16666666666667 0.83333333333333 0.25000000000000 132.905 > 1 14 Cs 0.41666666666667 0.83333333333333 0.25000000000000 132.905 > 1 15 Cs 0.66666666666667 0.83333333333333 0.25000000000000 132.905 > 1 16 Cs 0.91666666666667 0.83333333333333 0.25000000000000 132.905 > 1 17 Cs 0.08333333333333 0.16666666666667 0.75000000000000 132.905 > 2 18 Cs 0.33333333333333 0.16666666666667 0.75000000000000 132.905 > 2 19 Cs 0.58333333333333 0.16666666666667 0.75000000000000 132.905 > 2 20 Cs 0.83333333333333 0.16666666666667 0.75000000000000 132.905 > 2 21 Cs 0.08333333333333 0.41666666666667 0.75000000000000 132.905 > 2 22 Cs 0.33333333333333 0.41666666666667 0.75000000000000 132.905 > 2 23 Cs 0.58333333333333 0.41666666666667 0.75000000000000 132.905 > 2 24 Cs 0.83333333333333 0.41666666666667 0.75000000000000 132.905 > 2 25 Cs 0.08333333333333 0.66666666666667 0.75000000000000 132.905 > 2 26 Cs 0.33333333333333 0.66666666666667 0.75000000000000 132.905 > 2 27 Cs 0.58333333333333 0.66666666666667 0.75000000000000 132.905 > 2 28 Cs 0.83333333333333 0.66666666666667 0.75000000000000 132.905 > 2 29 Cs 0.08333333333333 0.91666666666667 0.75000000000000 132.905 > 2 30 Cs 0.33333333333333 0.91666666666667 0.75000000000000 132.905 > 2 31 Cs 0.58333333333333 0.91666666666667 0.75000000000000 132.905 > 2 32 Cs 0.83333333333333 0.91666666666667 0.75000000000000 132.905 > 2 *33 Dy 0.00000000000000 0.00000000000000 0.00000000000000 162.500 > 3 34 Dy 0.25000000000000 0.00000000000000 0.00000000000000 162.500 > 3 35 Dy 0.50000000000000 0.00000000000000 0.00000000000000 162.500 > 3 36 Dy 0.75000000000000 0.00000000000000 0.00000000000000 162.500 > 3 37 Dy 0.00000000000000 0.25000000000000 0.00000000000000 162.500 > 3 38 Dy 0.25000000000000 0.25000000000000 0.00000000000000 162.500 > 3 39 Dy 0.50000000000000 0.25000000000000 0.00000000000000 162.500 > 3 40 Dy 0.75000000000000 0.25000000000000 0.00000000000000 162.500 > 3 41 Dy 0.00000000000000 0.50000000000000 0.00000000000000 162.500 > 3 42 Dy 0.25000000000000 0.50000000000000 0.00000000000000 162.500 > 3 43 Dy 0.50000000000000 0.50000000000000 0.00000000000000 162.500 > 3 44 Dy 0.75000000000000 0.50000000000000 0.00000000000000 162.500 > 3 45 Dy 0.00000000000000 0.75000000000000 0.00000000000000 162.500 > 3 46 Dy 0.25000000000000 0.75000000000000 0.00000000000000 162.500 > 3 47 Dy 0.50000000000000 0.75000000000000 0.00000000000000 162.500 > 3 48 Dy 0.75000000000000 0.75000000000000 0.00000000000000 162.500 > 3 49 Dy 0.00000000000000 0.00000000000000 0.50000000000000 162.500 > 4 50 Dy 0.25000000000000 0.00000000000000 0.50000000000000 162.500 > 4 51 Dy 0.50000000000000 0.00000000000000 0.50000000000000 162.500 > 4 52 Dy 0.75000000000000 0.00000000000000 0.50000000000000 162.500 > 4 53 Dy 0.00000000000000 0.25000000000000 0.50000000000000 162.500 > 4 54 Dy 0.25000000000000 0.25000000000000 0.50000000000000 162.500 > 4 55 Dy 0.50000000000000 0.25000000000000 0.50000000000000 162.500 > 4 56 Dy 0.75000000000000 0.25000000000000 0.50000000000000 162.500 > 4 57 Dy 0.00000000000000 0.50000000000000 0.50000000000000 162.500 > 4 58 Dy 0.25000000000000 0.50000000000000 0.50000000000000 162.500 > 4 59 Dy 0.50000000000000 0.50000000000000 0.50000000000000 162.500 > 4 60 Dy 0.75000000000000 0.50000000000000 0.50000000000000 162.500 > 4 61 Dy 0.00000000000000 0.75000000000000 0.50000000000000 162.500 > 4 62 Dy 0.25000000000000 0.75000000000000 0.50000000000000 162.500 > 4 63 Dy 0.50000000000000 0.75000000000000 0.50000000000000 162.500 > 4 64 Dy 0.75000000000000 0.75000000000000 0.50000000000000 162.500 > 4 *65 O 0.16666666666667 0.08333333333333 0.58286571608693 15.999 > 5 66 O 0.41666666666667 0.08333333333333 0.58286571608693 15.999 > 5 67 O 0.66666666666667 0.08333333333333 0.58286571608693 15.999 > 5 68 O 0.91666666666667 0.08333333333333 0.58286571608693 15.999 > 5 69 O 0.16666666666667 0.33333333333333 0.58286571608693 15.999 > 5 70 O 0.41666666666667 0.33333333333333 0.58286571608693 15.999 > 5 71 O 0.66666666666667 0.33333333333333 0.58286571608693 15.999 > 5 72 O 0.91666666666667 0.33333333333333 0.58286571608693 15.999 > 5 73 O 0.16666666666667 0.58333333333333 0.58286571608693 15.999 > 5 74 O 0.41666666666667 0.58333333333333 0.58286571608693 15.999 > 5 75 O 0.66666666666667 0.58333333333333 0.58286571608693 15.999 > 5 76 O 0.91666666666667 0.58333333333333 0.58286571608693 15.999 > 5 77 O 0.16666666666667 0.83333333333333 0.58286571608693 15.999 > 5 78 O 0.41666666666667 0.83333333333333 0.58286571608693 15.999 > 5 79 O 0.66666666666667 0.83333333333333 0.58286571608693 15.999 > 5 80 O 0.91666666666667 0.83333333333333 0.58286571608693 15.999 > 5 81 O 0.16666666666667 0.08333333333333 0.91713428391307 15.999 > 6 82 O 0.41666666666667 0.08333333333333 0.91713428391307 15.999 > 6 83 O 0.66666666666667 0.08333333333333 0.91713428391307 15.999 > 6 84 O 0.91666666666667 0.08333333333333 0.91713428391307 15.999 > 6 85 O 0.16666666666667 0.33333333333333 0.91713428391307 15.999 > 6 86 O 0.41666666666667 0.33333333333333 0.91713428391307 15.999 > 6 87 O 0.66666666666667 0.33333333333333 0.91713428391307 15.999 > 6 88 O 0.91666666666667 0.33333333333333 0.91713428391307 15.999 > 6 89 O 0.16666666666667 0.58333333333333 0.91713428391307 15.999 > 6 90 O 0.41666666666667 0.58333333333333 0.91713428391307 15.999 > 6 91 O 0.66666666666667 0.58333333333333 0.91713428391307 15.999 > 6 92 O 0.91666666666667 0.58333333333333 0.91713428391307 15.999 > 6 93 O 0.16666666666667 0.83333333333333 0.91713428391307 15.999 > 6 94 O 0.41666666666667 0.83333333333333 0.91713428391307 15.999 > 6 95 O 0.66666666666667 0.83333333333333 0.91713428391307 15.999 > 6 96 O 0.91666666666667 0.83333333333333 0.91713428391307 15.999 > 6 97 O 0.08333333333333 0.16666666666667 0.41713428391307 15.999 > 7 98 O 0.33333333333333 0.16666666666667 0.41713428391307 15.999 > 7 99 O 0.58333333333333 0.16666666666667 0.41713428391307 15.999 > 7 100 O 0.83333333333333 0.16666666666667 0.41713428391307 15.999 > 7 101 O 0.08333333333333 0.41666666666667 0.41713428391307 15.999 > 7 102 O 0.33333333333333 0.41666666666667 0.41713428391307 15.999 > 7 103 O 0.58333333333333 0.41666666666667 0.41713428391307 15.999 > 7 104 O 0.83333333333333 0.41666666666667 0.41713428391307 15.999 > 7 105 O 0.08333333333333 0.66666666666667 0.41713428391307 15.999 > 7 106 O 0.33333333333333 0.66666666666667 0.41713428391307 15.999 > 7 107 O 0.58333333333333 0.66666666666667 0.41713428391307 15.999 > 7 108 O 0.83333333333333 0.66666666666667 0.41713428391307 15.999 > 7 109 O 0.08333333333333 0.91666666666667 0.41713428391307 15.999 > 7 110 O 0.33333333333333 0.91666666666667 0.41713428391307 15.999 > 7 111 O 0.58333333333333 0.91666666666667 0.41713428391307 15.999 > 7 112 O 0.83333333333333 0.91666666666667 0.41713428391307 15.999 > 7 113 O 0.08333333333333 0.16666666666667 0.08286571608693 15.999 > 8 114 O 0.33333333333333 0.16666666666667 0.08286571608693 15.999 > 8 115 O 0.58333333333333 0.16666666666667 0.08286571608693 15.999 > 8 116 O 0.83333333333333 0.16666666666667 0.08286571608693 15.999 > 8 117 O 0.08333333333333 0.41666666666667 0.08286571608693 15.999 > 8 118 O 0.33333333333333 0.41666666666667 0.08286571608693 15.999 > 8 119 O 0.58333333333333 0.41666666666667 0.08286571608693 15.999 > 8 120 O 0.83333333333333 0.41666666666667 0.08286571608693 15.999 > 8 121 O 0.08333333333333 0.66666666666667 0.08286571608693 15.999 > 8 122 O 0.33333333333333 0.66666666666667 0.08286571608693 15.999 > 8 123 O 0.58333333333333 0.66666666666667 0.08286571608693 15.999 > 8 124 O 0.83333333333333 0.66666666666667 0.08286571608693 15.999 > 8 125 O 0.08333333333333 0.91666666666667 0.08286571608693 15.999 > 8 126 O 0.33333333333333 0.91666666666667 0.08286571608693 15.999 > 8 127 O 0.58333333333333 0.91666666666667 0.08286571608693 15.999 > 8 128 O 0.83333333333333 0.91666666666667 0.08286571608693 15.999 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3103760 0.0000000 0.0000000 0.0000000 4.3103760 0.0000000 0.0000000 0.0000000 4.1911320 -------------------------- Born effective charges -------------------------- 1 Cs 1.0960407 0.0000000 0.0000000 -0.0000000 1.0960407 0.0000000 0.0000000 0.0000000 1.9965682 2 Cs 1.0960407 0.0000000 0.0000000 -0.0000000 1.0960407 0.0000000 0.0000000 0.0000000 1.9965682 3 Dy 4.2705119 -0.0000000 0.0000000 0.0000000 4.2705119 0.0000000 0.0000000 0.0000000 2.9201975 4 Dy 4.2705119 -0.0000000 0.0000000 0.0000000 4.2705119 0.0000000 0.0000000 0.0000000 2.9201975 5 O -2.6832763 -0.0000000 0.0000000 -0.0000000 -2.6832763 0.0000000 0.0000000 0.0000000 -2.4583828 6 O -2.6832763 -0.0000000 0.0000000 -0.0000000 -2.6832763 0.0000000 0.0000000 0.0000000 -2.4583828 7 O -2.6832763 -0.0000000 0.0000000 -0.0000000 -2.6832763 0.0000000 0.0000000 0.0000000 -2.4583828 8 O -2.6832763 -0.0000000 0.0000000 -0.0000000 -2.6832763 0.0000000 0.0000000 0.0000000 -2.4583828 ---------------------------------------------------------------------------- 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: 182 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): 0.008 Solver_block: 80 / 80 - Time: 0.190 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.200 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 384/384 Permutation basis: 5136/5136 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 259 Number of blocks in projector: 182 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 76 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 60 Use standard eigh solver. Tree of FC basis block matrices: - (259, 253), data: False |-- (60, 57), data: True |-- (76, 76), data: True |-- (123, 120), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 23:19:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:19:38]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [4 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.504430446370278 0.000000000000000 0.000000000000000 b -1.752215223185139 3.034925792352301 0.000000000000000 c 0.000000000000000 0.000000000000000 13.501729400000000 Atomic positions (fractional): 1 Cs 0.66666666666667 0.33333333333333 0.25000000000000 132.905 2 Cs 0.33333333333333 0.66666666666667 0.75000000000000 132.905 3 Dy 0.00000000000000 0.00000000000000 0.00000000000000 162.500 4 Dy 0.00000000000000 0.00000000000000 0.50000000000000 162.500 5 O 0.66666666666667 0.33333333333333 0.58286571608693 15.999 6 O 0.66666666666667 0.33333333333333 0.91713428391307 15.999 7 O 0.33333333333333 0.66666666666667 0.41713428391307 15.999 8 O 0.33333333333333 0.66666666666667 0.08286571608693 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.017721785481111 0.000000000000000 0.000000000000000 b -7.008860892740556 12.139703169409204 0.000000000000000 c 0.000000000000000 0.000000000000000 13.501729400000000 Atomic positions (fractional): 1 Cs 0.16666666666667 0.08333333333333 0.25000000000000 132.905 > 1 2 Cs 0.41666666666667 0.08333333333333 0.25000000000000 132.905 > 1 3 Cs 0.66666666666667 0.08333333333333 0.25000000000000 132.905 > 1 4 Cs 0.91666666666667 0.08333333333333 0.25000000000000 132.905 > 1 5 Cs 0.16666666666667 0.33333333333333 0.25000000000000 132.905 > 1 6 Cs 0.41666666666667 0.33333333333333 0.25000000000000 132.905 > 1 7 Cs 0.66666666666667 0.33333333333333 0.25000000000000 132.905 > 1 8 Cs 0.91666666666667 0.33333333333333 0.25000000000000 132.905 > 1 9 Cs 0.16666666666667 0.58333333333333 0.25000000000000 132.905 > 1 10 Cs 0.41666666666667 0.58333333333333 0.25000000000000 132.905 > 1 11 Cs 0.66666666666667 0.58333333333333 0.25000000000000 132.905 > 1 12 Cs 0.91666666666667 0.58333333333333 0.25000000000000 132.905 > 1 13 Cs 0.16666666666667 0.83333333333333 0.25000000000000 132.905 > 1 14 Cs 0.41666666666667 0.83333333333333 0.25000000000000 132.905 > 1 15 Cs 0.66666666666667 0.83333333333333 0.25000000000000 132.905 > 1 16 Cs 0.91666666666667 0.83333333333333 0.25000000000000 132.905 > 1 17 Cs 0.08333333333333 0.16666666666667 0.75000000000000 132.905 > 17 18 Cs 0.33333333333333 0.16666666666667 0.75000000000000 132.905 > 17 19 Cs 0.58333333333333 0.16666666666667 0.75000000000000 132.905 > 17 20 Cs 0.83333333333333 0.16666666666667 0.75000000000000 132.905 > 17 21 Cs 0.08333333333333 0.41666666666667 0.75000000000000 132.905 > 17 22 Cs 0.33333333333333 0.41666666666667 0.75000000000000 132.905 > 17 23 Cs 0.58333333333333 0.41666666666667 0.75000000000000 132.905 > 17 24 Cs 0.83333333333333 0.41666666666667 0.75000000000000 132.905 > 17 25 Cs 0.08333333333333 0.66666666666667 0.75000000000000 132.905 > 17 26 Cs 0.33333333333333 0.66666666666667 0.75000000000000 132.905 > 17 27 Cs 0.58333333333333 0.66666666666667 0.75000000000000 132.905 > 17 28 Cs 0.83333333333333 0.66666666666667 0.75000000000000 132.905 > 17 29 Cs 0.08333333333333 0.91666666666667 0.75000000000000 132.905 > 17 30 Cs 0.33333333333333 0.91666666666667 0.75000000000000 132.905 > 17 31 Cs 0.58333333333333 0.91666666666667 0.75000000000000 132.905 > 17 32 Cs 0.83333333333333 0.91666666666667 0.75000000000000 132.905 > 17 33 Dy 0.00000000000000 0.00000000000000 0.00000000000000 162.500 > 33 34 Dy 0.25000000000000 0.00000000000000 0.00000000000000 162.500 > 33 35 Dy 0.50000000000000 0.00000000000000 0.00000000000000 162.500 > 33 36 Dy 0.75000000000000 0.00000000000000 0.00000000000000 162.500 > 33 37 Dy 0.00000000000000 0.25000000000000 0.00000000000000 162.500 > 33 38 Dy 0.25000000000000 0.25000000000000 0.00000000000000 162.500 > 33 39 Dy 0.50000000000000 0.25000000000000 0.00000000000000 162.500 > 33 40 Dy 0.75000000000000 0.25000000000000 0.00000000000000 162.500 > 33 41 Dy 0.00000000000000 0.50000000000000 0.00000000000000 162.500 > 33 42 Dy 0.25000000000000 0.50000000000000 0.00000000000000 162.500 > 33 43 Dy 0.50000000000000 0.50000000000000 0.00000000000000 162.500 > 33 44 Dy 0.75000000000000 0.50000000000000 0.00000000000000 162.500 > 33 45 Dy 0.00000000000000 0.75000000000000 0.00000000000000 162.500 > 33 46 Dy 0.25000000000000 0.75000000000000 0.00000000000000 162.500 > 33 47 Dy 0.50000000000000 0.75000000000000 0.00000000000000 162.500 > 33 48 Dy 0.75000000000000 0.75000000000000 0.00000000000000 162.500 > 33 49 Dy 0.00000000000000 0.00000000000000 0.50000000000000 162.500 > 49 50 Dy 0.25000000000000 0.00000000000000 0.50000000000000 162.500 > 49 51 Dy 0.50000000000000 0.00000000000000 0.50000000000000 162.500 > 49 52 Dy 0.75000000000000 0.00000000000000 0.50000000000000 162.500 > 49 53 Dy 0.00000000000000 0.25000000000000 0.50000000000000 162.500 > 49 54 Dy 0.25000000000000 0.25000000000000 0.50000000000000 162.500 > 49 55 Dy 0.50000000000000 0.25000000000000 0.50000000000000 162.500 > 49 56 Dy 0.75000000000000 0.25000000000000 0.50000000000000 162.500 > 49 57 Dy 0.00000000000000 0.50000000000000 0.50000000000000 162.500 > 49 58 Dy 0.25000000000000 0.50000000000000 0.50000000000000 162.500 > 49 59 Dy 0.50000000000000 0.50000000000000 0.50000000000000 162.500 > 49 60 Dy 0.75000000000000 0.50000000000000 0.50000000000000 162.500 > 49 61 Dy 0.00000000000000 0.75000000000000 0.50000000000000 162.500 > 49 62 Dy 0.25000000000000 0.75000000000000 0.50000000000000 162.500 > 49 63 Dy 0.50000000000000 0.75000000000000 0.50000000000000 162.500 > 49 64 Dy 0.75000000000000 0.75000000000000 0.50000000000000 162.500 > 49 65 O 0.16666666666667 0.08333333333333 0.58286571608693 15.999 > 65 66 O 0.41666666666667 0.08333333333333 0.58286571608693 15.999 > 65 67 O 0.66666666666667 0.08333333333333 0.58286571608693 15.999 > 65 68 O 0.91666666666667 0.08333333333333 0.58286571608693 15.999 > 65 69 O 0.16666666666667 0.33333333333333 0.58286571608693 15.999 > 65 70 O 0.41666666666667 0.33333333333333 0.58286571608693 15.999 > 65 71 O 0.66666666666667 0.33333333333333 0.58286571608693 15.999 > 65 72 O 0.91666666666667 0.33333333333333 0.58286571608693 15.999 > 65 73 O 0.16666666666667 0.58333333333333 0.58286571608693 15.999 > 65 74 O 0.41666666666667 0.58333333333333 0.58286571608693 15.999 > 65 75 O 0.66666666666667 0.58333333333333 0.58286571608693 15.999 > 65 76 O 0.91666666666667 0.58333333333333 0.58286571608693 15.999 > 65 77 O 0.16666666666667 0.83333333333333 0.58286571608693 15.999 > 65 78 O 0.41666666666667 0.83333333333333 0.58286571608693 15.999 > 65 79 O 0.66666666666667 0.83333333333333 0.58286571608693 15.999 > 65 80 O 0.91666666666667 0.83333333333333 0.58286571608693 15.999 > 65 81 O 0.16666666666667 0.08333333333333 0.91713428391307 15.999 > 81 82 O 0.41666666666667 0.08333333333333 0.91713428391307 15.999 > 81 83 O 0.66666666666667 0.08333333333333 0.91713428391307 15.999 > 81 84 O 0.91666666666667 0.08333333333333 0.91713428391307 15.999 > 81 85 O 0.16666666666667 0.33333333333333 0.91713428391307 15.999 > 81 86 O 0.41666666666667 0.33333333333333 0.91713428391307 15.999 > 81 87 O 0.66666666666667 0.33333333333333 0.91713428391307 15.999 > 81 88 O 0.91666666666667 0.33333333333333 0.91713428391307 15.999 > 81 89 O 0.16666666666667 0.58333333333333 0.91713428391307 15.999 > 81 90 O 0.41666666666667 0.58333333333333 0.91713428391307 15.999 > 81 91 O 0.66666666666667 0.58333333333333 0.91713428391307 15.999 > 81 92 O 0.91666666666667 0.58333333333333 0.91713428391307 15.999 > 81 93 O 0.16666666666667 0.83333333333333 0.91713428391307 15.999 > 81 94 O 0.41666666666667 0.83333333333333 0.91713428391307 15.999 > 81 95 O 0.66666666666667 0.83333333333333 0.91713428391307 15.999 > 81 96 O 0.91666666666667 0.83333333333333 0.91713428391307 15.999 > 81 97 O 0.08333333333333 0.16666666666667 0.41713428391307 15.999 > 97 98 O 0.33333333333333 0.16666666666667 0.41713428391307 15.999 > 97 99 O 0.58333333333333 0.16666666666667 0.41713428391307 15.999 > 97 100 O 0.83333333333333 0.16666666666667 0.41713428391307 15.999 > 97 101 O 0.08333333333333 0.41666666666667 0.41713428391307 15.999 > 97 102 O 0.33333333333333 0.41666666666667 0.41713428391307 15.999 > 97 103 O 0.58333333333333 0.41666666666667 0.41713428391307 15.999 > 97 104 O 0.83333333333333 0.41666666666667 0.41713428391307 15.999 > 97 105 O 0.08333333333333 0.66666666666667 0.41713428391307 15.999 > 97 106 O 0.33333333333333 0.66666666666667 0.41713428391307 15.999 > 97 107 O 0.58333333333333 0.66666666666667 0.41713428391307 15.999 > 97 108 O 0.83333333333333 0.66666666666667 0.41713428391307 15.999 > 97 109 O 0.08333333333333 0.91666666666667 0.41713428391307 15.999 > 97 110 O 0.33333333333333 0.91666666666667 0.41713428391307 15.999 > 97 111 O 0.58333333333333 0.91666666666667 0.41713428391307 15.999 > 97 112 O 0.83333333333333 0.91666666666667 0.41713428391307 15.999 > 97 113 O 0.08333333333333 0.16666666666667 0.08286571608693 15.999 > 113 114 O 0.33333333333333 0.16666666666667 0.08286571608693 15.999 > 113 115 O 0.58333333333333 0.16666666666667 0.08286571608693 15.999 > 113 116 O 0.83333333333333 0.16666666666667 0.08286571608693 15.999 > 113 117 O 0.08333333333333 0.41666666666667 0.08286571608693 15.999 > 113 118 O 0.33333333333333 0.41666666666667 0.08286571608693 15.999 > 113 119 O 0.58333333333333 0.41666666666667 0.08286571608693 15.999 > 113 120 O 0.83333333333333 0.41666666666667 0.08286571608693 15.999 > 113 121 O 0.08333333333333 0.66666666666667 0.08286571608693 15.999 > 113 122 O 0.33333333333333 0.66666666666667 0.08286571608693 15.999 > 113 123 O 0.58333333333333 0.66666666666667 0.08286571608693 15.999 > 113 124 O 0.83333333333333 0.66666666666667 0.08286571608693 15.999 > 113 125 O 0.08333333333333 0.91666666666667 0.08286571608693 15.999 > 113 126 O 0.33333333333333 0.91666666666667 0.08286571608693 15.999 > 113 127 O 0.58333333333333 0.91666666666667 0.08286571608693 15.999 > 113 128 O 0.83333333333333 0.91666666666667 0.08286571608693 15.999 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.3103760 0.0000000 0.0000000 0.0000000 4.3103760 0.0000000 0.0000000 0.0000000 4.1911320 -------------------------- Born effective charges -------------------------- 1 Cs 1.0960407 0.0000000 0.0000000 -0.0000000 1.0960407 0.0000000 0.0000000 0.0000000 1.9965682 2 Cs 1.0960407 0.0000000 0.0000000 -0.0000000 1.0960407 0.0000000 0.0000000 0.0000000 1.9965682 3 Dy 4.2705119 -0.0000000 0.0000000 0.0000000 4.2705119 0.0000000 0.0000000 0.0000000 2.9201975 4 Dy 4.2705119 -0.0000000 0.0000000 0.0000000 4.2705119 0.0000000 0.0000000 0.0000000 2.9201975 5 O -2.6832763 -0.0000000 0.0000000 -0.0000000 -2.6832763 0.0000000 0.0000000 0.0000000 -2.4583828 6 O -2.6832763 -0.0000000 0.0000000 -0.0000000 -2.6832763 0.0000000 0.0000000 0.0000000 -2.4583828 7 O -2.6832763 -0.0000000 0.0000000 -0.0000000 -2.6832763 0.0000000 0.0000000 0.0000000 -2.4583828 8 O -2.6832763 -0.0000000 0.0000000 -0.0000000 -2.6832763 0.0000000 0.0000000 0.0000000 -2.4583828 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000013 (xxy) -0.00000013 (xxy) -0.00000013 (xyx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:19:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:19:46]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [4 4 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/mmc (194) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.504430446370278 0.000000000000000 0.000000000000000 b -1.752215223185139 3.034925792352301 0.000000000000000 c 0.000000000000000 0.000000000000000 13.501729400000000 Atomic positions (fractional): 1 Cs 0.66666666666667 0.33333333333333 0.25000000000000 132.905 2 Cs 0.33333333333333 0.66666666666667 0.75000000000000 132.905 3 Dy 0.00000000000000 0.00000000000000 0.00000000000000 162.500 4 Dy 0.00000000000000 0.00000000000000 0.50000000000000 162.500 5 O 0.66666666666667 0.33333333333333 0.58286571608693 15.999 6 O 0.66666666666667 0.33333333333333 0.91713428391307 15.999 7 O 0.33333333333333 0.66666666666667 0.41713428391307 15.999 8 O 0.33333333333333 0.66666666666667 0.08286571608693 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.017721785481111 0.000000000000000 0.000000000000000 b -7.008860892740556 12.139703169409204 0.000000000000000 c 0.000000000000000 0.000000000000000 13.501729400000000 Atomic positions (fractional): 1 Cs 0.16666666666667 0.08333333333333 0.25000000000000 132.905 > 1 2 Cs 0.41666666666667 0.08333333333333 0.25000000000000 132.905 > 1 3 Cs 0.66666666666667 0.08333333333333 0.25000000000000 132.905 > 1 4 Cs 0.91666666666667 0.08333333333333 0.25000000000000 132.905 > 1 5 Cs 0.16666666666667 0.33333333333333 0.25000000000000 132.905 > 1 6 Cs 0.41666666666667 0.33333333333333 0.25000000000000 132.905 > 1 7 Cs 0.66666666666667 0.33333333333333 0.25000000000000 132.905 > 1 8 Cs 0.91666666666667 0.33333333333333 0.25000000000000 132.905 > 1 9 Cs 0.16666666666667 0.58333333333333 0.25000000000000 132.905 > 1 10 Cs 0.41666666666667 0.58333333333333 0.25000000000000 132.905 > 1 11 Cs 0.66666666666667 0.58333333333333 0.25000000000000 132.905 > 1 12 Cs 0.91666666666667 0.58333333333333 0.25000000000000 132.905 > 1 13 Cs 0.16666666666667 0.83333333333333 0.25000000000000 132.905 > 1 14 Cs 0.41666666666667 0.83333333333333 0.25000000000000 132.905 > 1 15 Cs 0.66666666666667 0.83333333333333 0.25000000000000 132.905 > 1 16 Cs 0.91666666666667 0.83333333333333 0.25000000000000 132.905 > 1 17 Cs 0.08333333333333 0.16666666666667 0.75000000000000 132.905 > 17 18 Cs 0.33333333333333 0.16666666666667 0.75000000000000 132.905 > 17 19 Cs 0.58333333333333 0.16666666666667 0.75000000000000 132.905 > 17 20 Cs 0.83333333333333 0.16666666666667 0.75000000000000 132.905 > 17 21 Cs 0.08333333333333 0.41666666666667 0.75000000000000 132.905 > 17 22 Cs 0.33333333333333 0.41666666666667 0.75000000000000 132.905 > 17 23 Cs 0.58333333333333 0.41666666666667 0.75000000000000 132.905 > 17 24 Cs 0.83333333333333 0.41666666666667 0.75000000000000 132.905 > 17 25 Cs 0.08333333333333 0.66666666666667 0.75000000000000 132.905 > 17 26 Cs 0.33333333333333 0.66666666666667 0.75000000000000 132.905 > 17 27 Cs 0.58333333333333 0.66666666666667 0.75000000000000 132.905 > 17 28 Cs 0.83333333333333 0.66666666666667 0.75000000000000 132.905 > 17 29 Cs 0.08333333333333 0.91666666666667 0.75000000000000 132.905 > 17 30 Cs 0.33333333333333 0.91666666666667 0.75000000000000 132.905 > 17 31 Cs 0.58333333333333 0.91666666666667 0.75000000000000 132.905 > 17 32 Cs 0.83333333333333 0.91666666666667 0.75000000000000 132.905 > 17 33 Dy 0.00000000000000 0.00000000000000 0.00000000000000 162.500 > 33 34 Dy 0.25000000000000 0.00000000000000 0.00000000000000 162.500 > 33 35 Dy 0.50000000000000 0.00000000000000 0.00000000000000 162.500 > 33 36 Dy 0.75000000000000 0.00000000000000 0.00000000000000 162.500 > 33 37 Dy 0.00000000000000 0.25000000000000 0.00000000000000 162.500 > 33 38 Dy 0.25000000000000 0.25000000000000 0.00000000000000 162.500 > 33 39 Dy 0.50000000000000 0.25000000000000 0.00000000000000 162.500 > 33 40 Dy 0.75000000000000 0.25000000000000 0.00000000000000 162.500 > 33 41 Dy 0.00000000000000 0.50000000000000 0.00000000000000 162.500 > 33 42 Dy 0.25000000000000 0.50000000000000 0.00000000000000 162.500 > 33 43 Dy 0.50000000000000 0.50000000000000 0.00000000000000 162.500 > 33 44 Dy 0.75000000000000 0.50000000000000 0.00000000000000 162.500 > 33 45 Dy 0.00000000000000 0.75000000000000 0.00000000000000 162.500 > 33 46 Dy 0.25000000000000 0.75000000000000 0.00000000000000 162.500 > 33 47 Dy 0.50000000000000 0.75000000000000 0.00000000000000 162.500 > 33 48 Dy 0.75000000000000 0.75000000000000 0.00000000000000 162.500 > 33 49 Dy 0.00000000000000 0.00000000000000 0.50000000000000 162.500 > 49 50 Dy 0.25000000000000 0.00000000000000 0.50000000000000 162.500 > 49 51 Dy 0.50000000000000 0.00000000000000 0.50000000000000 162.500 > 49 52 Dy 0.75000000000000 0.00000000000000 0.50000000000000 162.500 > 49 53 Dy 0.00000000000000 0.25000000000000 0.50000000000000 162.500 > 49 54 Dy 0.25000000000000 0.25000000000000 0.50000000000000 162.500 > 49 55 Dy 0.50000000000000 0.25000000000000 0.50000000000000 162.500 > 49 56 Dy 0.75000000000000 0.25000000000000 0.50000000000000 162.500 > 49 57 Dy 0.00000000000000 0.50000000000000 0.50000000000000 162.500 > 49 58 Dy 0.25000000000000 0.50000000000000 0.50000000000000 162.500 > 49 59 Dy 0.50000000000000 0.50000000000000 0.50000000000000 162.500 > 49 60 Dy 0.75000000000000 0.50000000000000 0.50000000000000 162.500 > 49 61 Dy 0.00000000000000 0.75000000000000 0.50000000000000 162.500 > 49 62 Dy 0.25000000000000 0.75000000000000 0.50000000000000 162.500 > 49 63 Dy 0.50000000000000 0.75000000000000 0.50000000000000 162.500 > 49 64 Dy 0.75000000000000 0.75000000000000 0.50000000000000 162.500 > 49 65 O 0.16666666666667 0.08333333333333 0.58286571608693 15.999 > 65 66 O 0.41666666666667 0.08333333333333 0.58286571608693 15.999 > 65 67 O 0.66666666666667 0.08333333333333 0.58286571608693 15.999 > 65 68 O 0.91666666666667 0.08333333333333 0.58286571608693 15.999 > 65 69 O 0.16666666666667 0.33333333333333 0.58286571608693 15.999 > 65 70 O 0.41666666666667 0.33333333333333 0.58286571608693 15.999 > 65 71 O 0.66666666666667 0.33333333333333 0.58286571608693 15.999 > 65 72 O 0.91666666666667 0.33333333333333 0.58286571608693 15.999 > 65 73 O 0.16666666666667 0.58333333333333 0.58286571608693 15.999 > 65 74 O 0.41666666666667 0.58333333333333 0.58286571608693 15.999 > 65 75 O 0.66666666666667 0.58333333333333 0.58286571608693 15.999 > 65 76 O 0.91666666666667 0.58333333333333 0.58286571608693 15.999 > 65 77 O 0.16666666666667 0.83333333333333 0.58286571608693 15.999 > 65 78 O 0.41666666666667 0.83333333333333 0.58286571608693 15.999 > 65 79 O 0.66666666666667 0.83333333333333 0.58286571608693 15.999 > 65 80 O 0.91666666666667 0.83333333333333 0.58286571608693 15.999 > 65 81 O 0.16666666666667 0.08333333333333 0.91713428391307 15.999 > 81 82 O 0.41666666666667 0.08333333333333 0.91713428391307 15.999 > 81 83 O 0.66666666666667 0.08333333333333 0.91713428391307 15.999 > 81 84 O 0.91666666666667 0.08333333333333 0.91713428391307 15.999 > 81 85 O 0.16666666666667 0.33333333333333 0.91713428391307 15.999 > 81 86 O 0.41666666666667 0.33333333333333 0.91713428391307 15.999 > 81 87 O 0.66666666666667 0.33333333333333 0.91713428391307 15.999 > 81 88 O 0.91666666666667 0.33333333333333 0.91713428391307 15.999 > 81 89 O 0.16666666666667 0.58333333333333 0.91713428391307 15.999 > 81 90 O 0.41666666666667 0.58333333333333 0.91713428391307 15.999 > 81 91 O 0.66666666666667 0.58333333333333 0.91713428391307 15.999 > 81 92 O 0.91666666666667 0.58333333333333 0.91713428391307 15.999 > 81 93 O 0.16666666666667 0.83333333333333 0.91713428391307 15.999 > 81 94 O 0.41666666666667 0.83333333333333 0.91713428391307 15.999 > 81 95 O 0.66666666666667 0.83333333333333 0.91713428391307 15.999 > 81 96 O 0.91666666666667 0.83333333333333 0.91713428391307 15.999 > 81 97 O 0.08333333333333 0.16666666666667 0.41713428391307 15.999 > 97 98 O 0.33333333333333 0.16666666666667 0.41713428391307 15.999 > 97 99 O 0.58333333333333 0.16666666666667 0.41713428391307 15.999 > 97 100 O 0.83333333333333 0.16666666666667 0.41713428391307 15.999 > 97 101 O 0.08333333333333 0.41666666666667 0.41713428391307 15.999 > 97 102 O 0.33333333333333 0.41666666666667 0.41713428391307 15.999 > 97 103 O 0.58333333333333 0.41666666666667 0.41713428391307 15.999 > 97 104 O 0.83333333333333 0.41666666666667 0.41713428391307 15.999 > 97 105 O 0.08333333333333 0.66666666666667 0.41713428391307 15.999 > 97 106 O 0.33333333333333 0.66666666666667 0.41713428391307 15.999 > 97 107 O 0.58333333333333 0.66666666666667 0.41713428391307 15.999 > 97 108 O 0.83333333333333 0.66666666666667 0.41713428391307 15.999 > 97 109 O 0.08333333333333 0.91666666666667 0.41713428391307 15.999 > 97 110 O 0.33333333333333 0.91666666666667 0.41713428391307 15.999 > 97 111 O 0.58333333333333 0.91666666666667 0.41713428391307 15.999 > 97 112 O 0.83333333333333 0.91666666666667 0.41713428391307 15.999 > 97 113 O 0.08333333333333 0.16666666666667 0.08286571608693 15.999 > 113 114 O 0.33333333333333 0.16666666666667 0.08286571608693 15.999 > 113 115 O 0.58333333333333 0.16666666666667 0.08286571608693 15.999 > 113 116 O 0.83333333333333 0.16666666666667 0.08286571608693 15.999 > 113 117 O 0.08333333333333 0.41666666666667 0.08286571608693 15.999 > 113 118 O 0.33333333333333 0.41666666666667 0.08286571608693 15.999 > 113 119 O 0.58333333333333 0.41666666666667 0.08286571608693 15.999 > 113 120 O 0.83333333333333 0.41666666666667 0.08286571608693 15.999 > 113 121 O 0.08333333333333 0.66666666666667 0.08286571608693 15.999 > 113 122 O 0.33333333333333 0.66666666666667 0.08286571608693 15.999 > 113 123 O 0.58333333333333 0.66666666666667 0.08286571608693 15.999 > 113 124 O 0.83333333333333 0.66666666666667 0.08286571608693 15.999 > 113 125 O 0.08333333333333 0.91666666666667 0.08286571608693 15.999 > 113 126 O 0.33333333333333 0.91666666666667 0.08286571608693 15.999 > 113 127 O 0.58333333333333 0.91666666666667 0.08286571608693 15.999 > 113 128 O 0.83333333333333 0.91666666666667 0.08286571608693 15.999 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.3103760 0.0000000 0.0000000 0.0000000 4.3103760 0.0000000 0.0000000 0.0000000 4.1911320 -------------------------- Born effective charges -------------------------- 1 Cs 1.0960407 0.0000000 0.0000000 -0.0000000 1.0960407 0.0000000 0.0000000 0.0000000 1.9965682 2 Cs 1.0960407 0.0000000 0.0000000 -0.0000000 1.0960407 0.0000000 0.0000000 0.0000000 1.9965682 3 Dy 4.2705119 -0.0000000 0.0000000 0.0000000 4.2705119 0.0000000 0.0000000 0.0000000 2.9201975 4 Dy 4.2705119 -0.0000000 0.0000000 0.0000000 4.2705119 0.0000000 0.0000000 0.0000000 2.9201975 5 O -2.6832763 -0.0000000 0.0000000 -0.0000000 -2.6832763 0.0000000 0.0000000 0.0000000 -2.4583828 6 O -2.6832763 -0.0000000 0.0000000 -0.0000000 -2.6832763 0.0000000 0.0000000 0.0000000 -2.4583828 7 O -2.6832763 -0.0000000 0.0000000 -0.0000000 -2.6832763 0.0000000 0.0000000 0.0000000 -2.4583828 8 O -2.6832763 -0.0000000 0.0000000 -0.0000000 -2.6832763 0.0000000 0.0000000 0.0000000 -2.4583828 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000013 (xxy) -0.00000013 (xxy) -0.00000013 (xyx) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 16 16 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.79, 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: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 1.070 ( 0.000 0.000 0.000) 0.000 1.070 ( 0.000 0.000 0.000) 0.000 1.404 ( 0.000 0.000 0.000) 0.000 1.404 ( 0.000 0.000 0.000) 0.000 1.767 ( 0.000 0.000 0.000) 0.000 1.767 ( 0.000 0.000 0.000) 0.000 2.856 ( 0.000 0.000 0.000) 0.000 3.324 ( 0.000 0.000 0.000) 0.000 3.592 ( 0.000 0.000 0.000) 0.000 6.550 ( 0.000 0.000 0.000) 0.000 6.550 ( 0.000 0.000 0.000) 0.000 6.593 ( 0.000 0.000 0.000) 0.000 6.593 ( 0.000 0.000 0.000) 0.000 8.941 ( 0.000 0.000 0.000) 0.000 10.533 ( 0.000 0.000 0.000) 0.000 10.533 ( 0.000 0.000 0.000) 0.000 10.561 ( 0.000 0.000 0.000) 0.000 10.561 ( 0.000 0.000 0.000) 0.000 13.901 ( 0.000 0.000 0.000) 0.000 13.945 ( 0.000 0.000 0.000) 0.000 14.007 ( 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: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.360 ( 14.991 8.655 0.000) 17.310 0.615 ( 24.670 14.243 0.000) 28.487 1.039 ( 41.532 23.978 0.000) 47.957 1.279 ( 15.578 8.994 0.000) 17.988 1.451 ( 3.833 2.213 0.000) 4.426 1.523 ( 30.711 17.731 0.000) 35.462 1.587 ( 13.957 8.058 0.000) 16.116 1.829 ( 5.135 2.965 0.000) 5.929 1.992 ( 17.619 10.172 0.000) 20.345 2.849 ( -0.133 -0.077 0.000) 0.153 3.163 ( -9.182 -5.301 0.000) 10.603 3.592 ( 0.006 0.003 0.000) 0.007 6.648 ( 7.953 4.592 0.000) 9.184 6.674 ( 6.669 3.851 0.000) 7.701 7.264 ( 49.790 28.746 0.000) 57.492 8.796 ( -11.300 -6.524 0.000) 13.049 10.265 ( -23.486 -13.560 0.000) 27.119 10.495 ( -3.044 -1.757 0.000) 3.514 10.522 ( -3.221 -1.860 0.000) 3.719 10.602 ( 5.073 2.929 0.000) 5.857 13.337 ( -22.802 -13.165 0.000) 26.330 13.815 ( -15.409 -8.896 0.000) 17.793 13.941 ( 0.056 0.032 0.000) 0.064 14.200 ( 12.403 7.161 0.000) 14.322 ======================= Grid point 2 (3/90) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.708 ( 14.198 8.197 0.000) 16.394 1.150 ( 19.928 11.505 0.000) 23.010 1.577 ( 6.516 3.762 0.000) 7.524 1.710 ( 19.120 11.039 0.000) 22.078 1.916 ( 31.534 18.206 0.000) 36.412 1.974 ( 16.671 9.625 0.000) 19.250 2.007 ( 9.665 5.580 0.000) 11.160 2.220 ( 21.485 12.404 0.000) 24.808 2.589 ( 31.608 18.249 0.000) 36.497 2.890 ( 4.863 2.808 0.000) 5.615 3.080 ( 6.770 3.909 0.000) 7.817 3.594 ( 0.136 0.078 0.000) 0.157 6.893 ( 11.237 6.488 0.000) 12.975 6.907 ( 13.185 7.613 0.000) 15.225 8.428 ( 30.177 17.423 0.000) 34.846 8.471 ( -3.359 -1.940 0.000) 3.879 9.557 ( -33.319 -19.237 0.000) 38.473 10.398 ( -4.804 -2.774 0.000) 5.547 10.417 ( -5.379 -3.106 0.000) 6.211 10.731 ( 5.038 2.909 0.000) 5.818 12.738 ( -27.307 -15.766 0.000) 31.532 13.327 ( -24.402 -14.089 0.000) 28.177 13.976 ( 3.348 1.933 0.000) 3.866 14.439 ( 7.801 4.504 0.000) 9.007 ======================= Grid point 3 (4/90) ======================= q-point: ( 0.19 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.028 ( 12.541 7.240 0.000) 14.481 1.558 ( 14.599 8.429 0.000) 16.858 1.749 ( 7.692 4.441 0.000) 8.882 2.147 ( 17.204 9.933 0.000) 19.866 2.273 ( 12.305 7.105 0.000) 14.209 2.308 ( 11.448 6.609 0.000) 13.219 2.389 ( -2.702 -1.560 0.000) 3.120 2.573 ( 24.531 14.163 0.000) 28.326 3.117 ( 14.348 8.284 0.000) 16.568 3.411 ( 35.037 20.229 0.000) 40.458 3.543 ( 16.095 9.292 0.000) 18.585 3.631 ( 13.554 7.825 0.000) 15.650 7.182 ( 12.539 7.240 0.000) 14.479 7.240 ( 14.203 8.200 0.000) 16.400 8.100 ( -14.041 -8.107 0.000) 16.214 8.792 ( -29.232 -16.877 0.000) 33.754 9.157 ( 18.408 10.628 0.000) 21.255 10.280 ( -5.845 -3.375 0.000) 6.750 10.284 ( -4.535 -2.618 0.000) 5.237 10.824 ( 2.637 1.523 0.000) 3.045 12.051 ( -30.109 -17.383 0.000) 34.767 12.703 ( -27.231 -15.722 0.000) 31.443 14.103 ( 6.887 3.976 0.000) 7.953 14.580 ( 4.244 2.450 0.000) 4.900 ======================= Grid point 4 (5/90) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.299 ( 10.108 5.836 0.000) 11.672 1.857 ( 10.780 6.224 0.000) 12.448 1.933 ( 7.593 4.384 0.000) 8.768 2.264 ( -6.528 -3.769 0.000) 7.538 2.518 ( 13.892 8.020 0.000) 16.041 2.559 ( 10.444 6.030 0.000) 12.060 2.567 ( 11.974 6.913 0.000) 13.826 3.106 ( 20.331 11.738 0.000) 23.477 3.500 ( 16.404 9.471 0.000) 18.942 3.579 ( -0.790 -0.456 0.000) 0.912 4.200 ( 30.513 17.617 0.000) 35.234 4.295 ( 28.112 16.231 0.000) 32.461 7.472 ( 11.681 6.744 0.000) 13.488 7.561 ( 12.637 7.296 0.000) 14.592 7.827 ( -8.343 -4.817 0.000) 9.633 8.232 ( -16.865 -9.737 0.000) 19.474 9.394 ( 3.693 2.132 0.000) 4.264 10.147 ( -5.327 -3.075 0.000) 6.151 10.191 ( -3.329 -1.922 0.000) 3.844 10.857 ( 0.259 0.150 0.000) 0.299 11.324 ( -30.692 -17.720 0.000) 35.440 12.069 ( -25.471 -14.706 0.000) 29.411 14.264 ( 5.787 3.341 0.000) 6.682 14.648 ( 1.570 0.906 0.000) 1.813 ======================= Grid point 5 (6/90) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( 7.315 4.223 0.000) 8.447 2.079 ( 7.912 4.568 0.000) 9.136 2.103 ( 6.659 3.845 0.000) 7.689 2.107 ( -6.340 -3.661 0.000) 7.321 2.806 ( 9.756 5.633 0.000) 11.265 2.806 ( 10.370 5.987 0.000) 11.974 2.828 ( 9.709 5.606 0.000) 11.211 3.537 ( 0.772 0.446 0.000) 0.892 3.537 ( 12.227 7.059 0.000) 14.119 3.846 ( 12.015 6.937 0.000) 13.873 4.841 ( 23.205 13.397 0.000) 26.794 4.888 ( 21.363 12.334 0.000) 24.668 7.723 ( -0.351 -0.202 0.000) 0.405 7.740 ( 11.027 6.367 0.000) 12.733 7.848 ( 11.795 6.810 0.000) 13.620 8.022 ( -0.534 -0.308 0.000) 0.617 9.419 ( -0.293 -0.169 0.000) 0.338 10.021 ( -5.497 -3.174 0.000) 6.348 10.113 ( -3.590 -2.073 0.000) 4.146 10.612 ( -28.735 -16.590 0.000) 33.181 10.845 ( -0.982 -0.567 0.000) 1.134 11.513 ( -21.024 -12.138 0.000) 24.276 14.353 ( 1.470 0.849 0.000) 1.697 14.659 ( -0.604 -0.349 0.000) 0.697 ======================= Grid point 6 (7/90) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.643 ( 3.987 2.302 0.000) 4.603 1.979 ( -3.967 -2.291 0.000) 4.581 2.231 ( 4.947 2.856 0.000) 5.712 2.248 ( 5.306 3.064 0.000) 6.127 2.993 ( 5.588 3.226 0.000) 6.453 3.011 ( 6.909 3.989 0.000) 7.978 3.024 ( 6.708 3.873 0.000) 7.746 3.444 ( -4.760 -2.748 0.000) 5.497 3.856 ( 10.914 6.301 0.000) 12.602 4.064 ( 6.588 3.803 0.000) 7.607 5.305 ( 15.995 9.235 0.000) 18.469 5.306 ( 13.881 8.014 0.000) 16.029 7.792 ( 5.396 3.115 0.000) 6.230 8.001 ( 10.814 6.244 0.000) 12.487 8.131 ( 11.934 6.890 0.000) 13.780 8.183 ( 12.912 7.455 0.000) 14.909 9.414 ( 0.125 0.072 0.000) 0.144 9.878 ( -6.501 -3.753 0.000) 7.507 9.976 ( -24.394 -14.084 0.000) 28.167 10.006 ( -5.499 -3.175 0.000) 6.350 10.821 ( -0.889 -0.513 0.000) 1.026 11.075 ( -15.723 -9.077 0.000) 18.155 14.340 ( -2.194 -1.267 0.000) 2.534 14.626 ( -1.936 -1.117 0.000) 2.235 ======================= Grid point 7 (8/90) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.689 ( 0.218 0.126 0.000) 0.252 1.932 ( -0.197 -0.113 0.000) 0.227 2.320 ( 2.533 1.463 0.000) 2.925 2.345 ( 2.785 1.608 0.000) 3.215 3.071 ( 1.394 0.805 0.000) 1.609 3.135 ( 3.476 2.007 0.000) 4.014 3.144 ( 3.426 1.978 0.000) 3.955 3.332 ( -3.988 -2.303 0.000) 4.605 4.053 ( 5.617 3.243 0.000) 6.486 4.174 ( 2.880 1.663 0.000) 3.326 5.553 ( 6.979 4.029 0.000) 8.059 5.600 ( 8.639 4.988 0.000) 9.976 7.929 ( 5.044 2.912 0.000) 5.824 8.235 ( 8.113 4.684 0.000) 9.369 8.394 ( 9.299 5.369 0.000) 10.737 8.566 ( 17.760 10.254 0.000) 20.508 9.423 ( 0.486 0.280 0.000) 0.561 9.458 ( -19.345 -11.169 0.000) 22.338 9.726 ( -5.677 -3.278 0.000) 6.555 9.865 ( -5.663 -3.270 0.000) 6.539 10.774 ( -9.278 -5.357 0.000) 10.713 10.808 ( -0.221 -0.128 0.000) 0.256 14.274 ( -2.656 -1.533 0.000) 3.067 14.579 ( -1.696 -0.979 0.000) 1.959 ======================= Grid point 8 (9/90) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.686 ( 0.000 0.000 0.000) 0.000 1.937 ( 0.000 0.000 0.000) 0.000 2.350 ( 0.000 0.000 0.000) 0.000 2.378 ( 0.000 0.000 0.000) 0.000 3.084 ( 0.000 0.000 0.000) 0.000 3.176 ( 0.000 0.000 0.000) 0.000 3.185 ( 0.000 0.000 0.000) 0.000 3.281 ( 0.000 0.000 0.000) 0.000 4.121 ( 0.000 0.000 0.000) 0.000 4.207 ( 0.000 0.000 0.000) 0.000 5.637 ( 0.000 0.000 0.000) 0.000 5.705 ( 0.000 0.000 0.000) 0.000 7.994 ( 0.000 0.000 0.000) 0.000 8.341 ( 0.000 0.000 0.000) 0.000 8.517 ( 0.000 0.000 0.000) 0.000 8.918 ( 0.000 0.000 0.000) 0.000 9.098 ( 0.000 0.000 0.000) 0.000 9.430 ( 0.000 0.000 0.000) 0.000 9.649 ( 0.000 0.000 0.000) 0.000 9.786 ( 0.000 0.000 0.000) 0.000 10.658 ( 0.000 0.000 0.000) 0.000 10.806 ( 0.000 0.000 0.000) 0.000 14.239 ( 0.000 0.000 0.000) 0.000 14.557 ( 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: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.617 ( 8.348 14.460 0.000) 16.697 1.032 ( 12.845 22.249 0.000) 25.691 1.544 ( 4.029 6.978 0.000) 8.058 1.600 ( 11.500 19.919 0.000) 23.001 1.702 ( 19.555 33.870 0.000) 39.109 1.859 ( 9.572 16.579 0.000) 19.144 1.956 ( 5.349 9.264 0.000) 10.697 2.054 ( 15.933 27.596 0.000) 31.865 2.391 ( 16.170 28.007 0.000) 32.340 2.865 ( 1.515 2.624 0.000) 3.030 3.059 ( -0.380 -0.658 0.000) 0.760 3.593 ( 0.029 0.051 0.000) 0.059 6.832 ( 6.413 11.108 0.000) 12.826 6.838 ( 7.700 13.336 0.000) 15.399 8.142 ( 27.264 47.223 0.000) 54.529 8.560 ( -8.760 -15.173 0.000) 17.520 9.778 ( -18.437 -31.934 0.000) 36.874 10.432 ( -3.363 -5.825 0.000) 6.727 10.432 ( -2.422 -4.196 0.000) 4.845 10.694 ( 2.970 5.145 0.000) 5.941 12.913 ( -14.939 -25.874 0.000) 29.877 13.480 ( -12.956 -22.440 0.000) 25.912 13.957 ( 1.158 2.006 0.000) 2.316 14.382 ( 4.898 8.483 0.000) 9.796 ======================= Grid point 19 (11/90) ======================= q-point: ( 0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.919 ( 10.018 11.467 0.000) 15.227 1.455 ( 11.631 16.303 0.000) 20.026 1.708 ( 5.254 8.621 0.000) 10.096 2.029 ( 13.145 18.563 0.000) 22.746 2.186 ( 9.804 10.618 0.000) 14.452 2.203 ( 9.221 12.699 0.000) 15.693 2.348 ( 20.165 22.091 0.000) 29.911 2.388 ( 2.147 1.854 0.000) 2.837 3.004 ( 8.472 9.615 0.000) 12.815 3.095 ( 26.975 28.719 0.000) 39.401 3.330 ( 19.255 21.200 0.000) 28.639 3.596 ( 0.364 0.099 0.000) 0.377 7.107 ( 9.149 13.799 0.000) 16.557 7.164 ( 10.403 16.760 0.000) 19.726 8.220 ( -11.470 -13.587 0.000) 17.781 8.953 ( 20.624 22.117 0.000) 30.241 9.060 ( -24.785 -27.544 0.000) 37.054 10.301 ( -3.524 -7.208 0.000) 8.024 10.333 ( -3.901 -3.365 0.000) 5.152 10.788 ( 2.847 2.193 0.000) 3.594 12.316 ( -22.308 -24.285 0.000) 32.976 12.941 ( -20.302 -22.374 0.000) 30.213 14.039 ( 4.472 4.144 0.000) 6.097 14.520 ( 4.131 2.654 0.000) 4.910 ======================= Grid point 20 (12/90) ======================= q-point: ( 0.19 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.197 ( 9.312 8.758 0.000) 12.783 1.783 ( 8.789 12.644 0.000) 15.398 1.898 ( 5.145 9.793 0.000) 11.063 2.318 ( -4.535 -4.694 0.000) 6.527 2.430 ( 10.883 16.524 0.000) 19.786 2.442 ( 9.311 7.020 0.000) 11.661 2.505 ( 8.743 14.389 0.000) 16.837 2.890 ( 18.858 15.923 0.000) 24.682 3.332 ( 14.189 12.099 0.000) 18.647 3.587 ( -0.412 0.090 0.000) 0.422 3.878 ( 28.481 24.285 0.000) 37.429 4.003 ( 25.803 22.191 0.000) 34.033 7.415 ( 8.330 14.846 0.000) 17.024 7.519 ( 8.488 18.198 0.000) 20.081 7.909 ( -8.954 -9.685 0.000) 13.190 8.413 ( -19.163 -18.855 0.000) 26.884 9.333 ( 7.461 6.139 0.000) 9.662 10.169 ( -3.094 -6.561 0.000) 7.254 10.235 ( -3.749 -2.107 0.000) 4.301 10.835 ( 1.528 -0.649 0.000) 1.660 11.638 ( -26.330 -22.123 0.000) 34.391 12.334 ( -22.752 -19.202 0.000) 29.772 14.179 ( 6.250 2.840 0.000) 6.865 14.589 ( 3.324 -1.932 0.000) 3.844 ======================= Grid point 21 (13/90) ======================= q-point: ( 0.25 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.425 ( 7.522 6.206 0.000) 9.752 2.037 ( 6.159 10.968 0.000) 12.579 2.085 ( 4.060 10.170 0.000) 10.950 2.168 ( -5.696 -5.300 0.000) 7.780 2.686 ( 10.146 6.447 0.000) 12.021 2.762 ( 7.670 15.357 0.000) 17.166 2.792 ( 6.600 14.206 0.000) 15.664 3.347 ( 16.557 11.223 0.000) 20.002 3.563 ( -1.786 -1.191 0.000) 2.146 3.698 ( 13.233 9.237 0.000) 16.138 4.573 ( 24.284 18.132 0.000) 30.306 4.646 ( 22.377 17.353 0.000) 28.317 7.693 ( 6.488 12.599 0.000) 14.172 7.719 ( -2.061 -4.033 0.000) 4.529 7.842 ( 5.080 18.125 0.000) 18.824 8.044 ( -6.052 -6.541 0.000) 8.911 9.421 ( 0.445 0.687 0.000) 0.818 10.054 ( -3.315 -5.085 0.000) 6.070 10.158 ( -3.319 -1.110 0.000) 3.500 10.835 ( 0.463 -2.328 0.000) 2.374 10.942 ( -27.449 -18.859 0.000) 33.303 11.761 ( -21.431 -14.624 0.000) 25.945 14.290 ( 4.595 -1.138 0.000) 4.734 14.605 ( 2.686 -5.117 0.000) 5.779 ======================= Grid point 22 (14/90) ======================= q-point: ( 0.31 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.591 ( 5.163 3.888 0.000) 6.463 2.023 ( -4.650 -4.360 0.000) 6.375 2.228 ( 3.207 9.858 0.000) 10.367 2.247 ( 2.472 9.835 0.000) 10.141 2.911 ( 7.880 4.497 0.000) 9.073 3.018 ( 3.775 14.334 0.000) 14.823 3.028 ( 3.721 13.602 0.000) 14.102 3.494 ( -3.850 -2.539 0.000) 4.612 3.706 ( 13.126 6.960 0.000) 14.857 3.968 ( 8.763 4.741 0.000) 9.963 5.107 ( 18.113 12.091 0.000) 21.778 5.139 ( 16.012 11.775 0.000) 19.876 7.720 ( 4.442 0.372 0.000) 4.458 7.899 ( 9.744 2.925 0.000) 10.173 8.089 ( 5.465 12.007 0.000) 13.192 8.121 ( 4.695 18.450 0.000) 19.038 9.416 ( -0.354 -0.259 0.000) 0.438 9.925 ( -5.996 -5.740 0.000) 8.301 10.075 ( -5.122 -1.339 0.000) 5.294 10.299 ( -25.024 -13.093 0.000) 28.242 10.814 ( 0.242 -2.352 0.000) 2.364 11.282 ( -17.849 -9.937 0.000) 20.429 14.313 ( 1.485 -4.507 0.000) 4.745 14.583 ( 1.879 -6.748 0.000) 7.005 ======================= Grid point 23 (15/90) ======================= q-point: ( 0.38 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.681 ( 1.613 1.397 0.000) 2.134 1.931 ( -1.249 -2.278 0.000) 2.598 2.354 ( 0.072 8.962 0.000) 8.962 2.370 ( 0.486 8.552 0.000) 8.566 3.041 ( 3.295 1.586 0.000) 3.657 3.191 ( -0.200 13.035 0.000) 13.036 3.200 ( -0.043 13.038 0.000) 13.039 3.385 ( -4.757 -2.582 0.000) 5.412 3.955 ( 8.858 3.106 0.000) 9.386 4.116 ( 4.910 1.124 0.000) 5.037 5.462 ( 9.540 6.823 0.000) 11.729 5.472 ( 12.070 6.658 0.000) 13.785 7.850 ( 6.916 2.772 0.000) 7.451 8.157 ( 13.118 5.221 0.000) 14.119 8.375 ( 10.866 13.381 0.000) 17.237 8.383 ( 4.308 15.976 0.000) 16.547 9.424 ( 1.028 1.102 0.000) 1.507 9.643 ( -15.599 -12.043 0.000) 19.707 9.869 ( -13.353 -2.316 0.000) 13.552 9.938 ( -7.319 -3.333 0.000) 8.042 10.802 ( 0.457 -1.210 0.000) 1.293 10.928 ( -13.048 -4.863 0.000) 13.924 14.266 ( -0.402 -5.468 0.000) 5.483 14.541 ( 1.482 -6.861 0.000) 7.019 ======================= Grid point 24 (16/90) ======================= q-point: ( 0.44 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.690 ( -0.449 0.043 0.000) 0.451 1.922 ( 1.010 -0.985 0.000) 1.411 2.417 ( -2.707 7.769 0.000) 8.227 2.435 ( -2.148 6.920 0.000) 7.246 3.079 ( 0.586 0.163 0.000) 0.609 3.276 ( -2.454 7.236 0.000) 7.641 3.289 ( -4.291 11.783 0.000) 12.540 3.300 ( -4.114 3.374 0.000) 5.321 4.083 ( 3.887 -0.356 0.000) 3.903 4.179 ( 2.383 -1.266 0.000) 2.699 5.623 ( 3.139 2.454 0.000) 3.984 5.667 ( 4.889 1.338 0.000) 5.069 7.973 ( 3.184 1.576 0.000) 3.553 8.396 ( 3.081 9.279 0.000) 9.777 8.568 ( 0.254 9.933 0.000) 9.936 8.701 ( 14.912 -0.163 0.000) 14.913 9.277 ( -14.774 -0.618 0.000) 14.787 9.474 ( -0.075 5.748 0.000) 5.749 9.673 ( -5.172 -3.335 0.000) 6.155 9.775 ( -3.823 -5.794 0.000) 6.942 10.731 ( -6.544 1.318 0.000) 6.675 10.802 ( 0.383 -0.401 0.000) 0.554 14.212 ( 0.556 -4.227 0.000) 4.263 14.506 ( 2.292 -5.936 0.000) 6.363 ======================= Grid point 35 (17/90) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( 6.555 11.354 0.000) 13.110 1.776 ( 8.448 14.633 0.000) 16.897 1.912 ( 6.190 10.721 0.000) 12.380 2.335 ( -3.143 -5.445 0.000) 6.287 2.389 ( 5.469 9.473 0.000) 10.938 2.426 ( 11.114 19.250 0.000) 22.228 2.511 ( 9.400 16.281 0.000) 18.799 2.797 ( 12.213 21.154 0.000) 24.427 3.265 ( 8.795 15.233 0.000) 17.589 3.593 ( -0.143 -0.248 0.000) 0.286 3.738 ( 18.657 32.315 0.000) 37.314 3.877 ( 16.992 29.432 0.000) 33.985 7.427 ( 9.407 16.294 0.000) 18.814 7.553 ( 11.400 19.745 0.000) 22.799 7.940 ( -7.279 -12.608 0.000) 14.558 8.494 ( -14.801 -25.636 0.000) 29.602 9.289 ( 6.138 10.631 0.000) 12.276 10.155 ( -3.689 -6.390 0.000) 7.379 10.262 ( -1.980 -3.429 0.000) 3.960 10.812 ( 0.065 0.113 0.000) 0.130 11.766 ( -16.511 -28.598 0.000) 33.022 12.445 ( -14.410 -24.958 0.000) 28.819 14.133 ( 2.588 4.482 0.000) 5.176 14.540 ( -0.373 -0.646 0.000) 0.746 ======================= Grid point 36 (18/90) ======================= q-point: ( 0.19 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.375 ( 6.271 8.201 0.000) 10.324 2.057 ( 6.729 13.697 0.000) 15.260 2.133 ( 4.868 12.538 0.000) 13.450 2.200 ( -4.590 -6.414 0.000) 7.887 2.595 ( 7.705 7.958 0.000) 11.077 2.804 ( 8.910 19.030 0.000) 21.013 2.840 ( 7.616 17.270 0.000) 18.874 3.208 ( 12.980 14.615 0.000) 19.546 3.577 ( -1.066 -1.134 0.000) 1.556 3.591 ( 10.611 12.466 0.000) 16.370 4.384 ( 20.164 24.276 0.000) 31.558 4.478 ( 18.779 23.154 0.000) 29.812 7.714 ( 4.482 9.072 0.000) 10.119 7.716 ( -3.857 -6.839 0.000) 7.852 7.955 ( 7.451 21.186 0.000) 22.458 8.095 ( -6.523 -7.088 0.000) 9.633 9.417 ( 1.574 2.248 0.000) 2.744 10.049 ( -2.007 -4.255 0.000) 4.704 10.202 ( -2.143 -0.616 0.000) 2.230 10.795 ( 0.003 -3.138 0.000) 3.138 11.159 ( -20.576 -24.069 0.000) 31.665 11.938 ( -16.612 -18.860 0.000) 25.133 14.205 ( 2.826 -0.425 0.000) 2.858 14.505 ( 0.574 -5.776 0.000) 5.805 ======================= Grid point 37 (19/90) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.546 ( 5.051 5.412 0.000) 7.402 2.053 ( -4.539 -5.781 0.000) 7.350 2.294 ( 3.883 13.623 0.000) 14.166 2.334 ( 2.377 13.577 0.000) 13.783 2.816 ( 8.319 6.046 0.000) 10.284 3.128 ( 4.902 19.442 0.000) 20.051 3.130 ( 4.476 17.933 0.000) 18.483 3.527 ( -2.603 -2.295 0.000) 3.470 3.553 ( 12.188 8.595 0.000) 14.914 3.869 ( 8.620 7.288 0.000) 11.288 4.930 ( 17.215 16.141 0.000) 23.598 4.992 ( 15.800 15.772 0.000) 22.325 7.654 ( 2.121 -1.397 0.000) 2.540 7.732 ( 4.296 -6.813 0.000) 8.054 8.189 ( 3.632 17.603 0.000) 17.974 8.277 ( 3.531 21.880 0.000) 22.163 9.421 ( -0.914 -1.064 0.000) 1.403 9.976 ( -3.807 -2.047 0.000) 4.323 10.166 ( -3.999 2.624 0.000) 4.783 10.563 ( -21.243 -17.305 0.000) 27.400 10.761 ( 1.242 -4.771 0.000) 4.930 11.479 ( -16.316 -12.630 0.000) 20.633 14.221 ( 2.213 -5.155 0.000) 5.610 14.451 ( 2.237 -9.263 0.000) 9.529 ======================= Grid point 38 (20/90) ======================= q-point: ( 0.31 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.662 ( 2.891 2.958 0.000) 4.136 1.933 ( -2.647 -4.262 0.000) 5.017 2.471 ( 0.436 13.109 0.000) 13.116 2.491 ( -0.574 13.553 0.000) 13.565 2.989 ( 5.212 3.136 0.000) 6.083 3.350 ( -0.905 11.252 0.000) 11.288 3.369 ( 0.996 18.830 0.000) 18.856 3.463 ( -3.215 5.799 0.000) 6.631 3.815 ( 10.083 3.526 0.000) 10.682 4.039 ( 5.022 2.380 0.000) 5.557 5.324 ( 12.772 8.686 0.000) 15.445 5.357 ( 10.970 8.871 0.000) 14.108 7.752 ( 7.015 3.048 0.000) 7.649 7.861 ( 15.889 -3.560 0.000) 16.283 8.449 ( 4.013 17.993 0.000) 18.435 8.532 ( 1.096 19.322 0.000) 19.353 9.400 ( 1.172 -1.528 0.000) 1.926 9.798 ( -12.350 -7.272 0.000) 14.332 10.080 ( -9.111 2.475 0.000) 9.441 10.112 ( -15.981 -2.999 0.000) 16.260 10.753 ( 2.613 -3.403 0.000) 4.290 11.110 ( -13.411 -6.736 0.000) 15.008 14.186 ( 1.384 -7.154 0.000) 7.287 14.399 ( 3.461 -10.630 0.000) 11.179 ======================= Grid point 39 (21/90) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 390 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.701 ( -0.342 0.588 0.000) 0.680 1.886 ( 0.960 -2.138 0.000) 2.344 2.577 ( -2.734 11.437 0.000) 11.759 2.590 ( -3.748 13.044 0.000) 13.572 3.068 ( 1.485 1.415 0.000) 2.051 3.309 ( -2.789 -2.537 0.000) 3.770 3.540 ( -4.163 19.033 0.000) 19.483 3.563 ( -6.070 20.309 0.000) 21.197 3.983 ( 6.706 -0.162 0.000) 6.707 4.109 ( 2.850 -1.685 0.000) 3.311 5.567 ( 8.043 2.262 0.000) 8.355 5.570 ( 6.071 3.198 0.000) 6.862 7.919 ( 5.987 4.174 0.000) 7.298 8.177 ( 20.967 -1.932 0.000) 21.056 8.645 ( 0.003 7.705 0.000) 7.705 8.696 ( -1.292 12.197 0.000) 12.266 9.462 ( 6.189 1.703 0.000) 6.419 9.515 ( -8.685 -0.799 0.000) 8.722 9.844 ( -17.081 3.369 0.000) 17.410 9.896 ( -12.904 0.955 0.000) 12.940 10.774 ( 2.100 -1.529 0.000) 2.598 10.879 ( -8.364 -0.176 0.000) 8.366 14.137 ( 1.360 -6.447 0.000) 6.589 14.359 ( 4.343 -10.352 0.000) 11.226 ======================= Grid point 40 (22/90) ======================= q-point: ( 0.44 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.695 ( -0.262 0.453 0.000) 0.523 1.890 ( 1.169 -2.025 0.000) 2.338 2.611 ( -5.492 9.512 0.000) 10.983 2.624 ( -6.863 11.887 0.000) 13.726 3.086 ( -0.454 0.786 0.000) 0.907 3.267 ( 0.440 -0.762 0.000) 0.880 3.602 ( -9.998 17.317 0.000) 19.996 3.615 ( -10.983 19.023 0.000) 21.966 4.045 ( 1.677 -2.905 0.000) 3.355 4.122 ( 2.354 -4.078 0.000) 4.708 5.641 ( 0.601 -1.041 0.000) 1.202 5.652 ( 1.649 -2.855 0.000) 3.297 8.002 ( -0.777 1.346 0.000) 1.554 8.472 ( 9.053 -15.680 0.000) 18.106 8.567 ( -2.605 4.511 0.000) 5.209 8.743 ( -3.759 6.511 0.000) 7.519 9.567 ( 3.333 -5.773 0.000) 6.666 9.580 ( -14.464 25.052 0.000) 28.928 9.614 ( 4.442 -7.693 0.000) 8.883 9.698 ( -7.906 13.694 0.000) 15.812 10.786 ( 0.811 -1.404 0.000) 1.622 10.805 ( -2.850 4.937 0.000) 5.701 14.114 ( 2.841 -4.920 0.000) 5.681 14.344 ( 5.494 -9.515 0.000) 10.987 ======================= Grid point 53 (23/90) ======================= q-point: ( 0.19 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.528 ( 3.827 6.628 0.000) 7.653 2.064 ( -3.818 -6.613 0.000) 7.636 2.336 ( 7.516 13.019 0.000) 15.033 2.394 ( 7.107 12.309 0.000) 14.213 2.766 ( 4.874 8.442 0.000) 9.748 3.190 ( 9.422 16.320 0.000) 18.845 3.192 ( 10.456 18.111 0.000) 20.913 3.482 ( 6.829 11.828 0.000) 13.658 3.538 ( -1.434 -2.483 0.000) 2.867 3.828 ( 5.919 10.251 0.000) 11.837 4.854 ( 11.993 20.773 0.000) 23.987 4.927 ( 11.429 19.795 0.000) 22.857 7.626 ( -0.639 -1.107 0.000) 1.279 7.653 ( -3.864 -6.692 0.000) 7.727 8.254 ( 8.391 14.533 0.000) 16.781 8.369 ( 10.365 17.952 0.000) 20.730 9.424 ( -0.960 -1.663 0.000) 1.920 10.002 ( -0.613 -1.062 0.000) 1.226 10.230 ( 1.866 3.232 0.000) 3.732 10.669 ( -13.022 -22.555 0.000) 26.045 10.712 ( -2.654 -4.597 0.000) 5.308 11.567 ( -9.858 -17.074 0.000) 19.716 14.168 ( -1.667 -2.887 0.000) 3.334 14.372 ( -3.820 -6.617 0.000) 7.641 ======================= Grid point 54 (24/90) ======================= q-point: ( 0.25 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.645 ( 2.978 4.182 0.000) 5.134 1.936 ( -3.264 -5.414 0.000) 6.322 2.577 ( 3.901 13.085 0.000) 13.654 2.625 ( 3.135 14.205 0.000) 14.547 2.931 ( 5.426 5.196 0.000) 7.512 3.417 ( -1.798 -0.851 0.000) 1.989 3.502 ( 5.804 17.326 0.000) 18.272 3.595 ( 5.083 17.978 0.000) 18.683 3.694 ( 7.403 4.987 0.000) 8.926 4.004 ( 4.105 6.265 0.000) 7.490 5.219 ( 9.995 11.432 0.000) 15.185 5.272 ( 9.229 10.886 0.000) 14.272 7.616 ( 6.226 -2.761 0.000) 6.811 7.681 ( 4.752 4.369 0.000) 6.455 8.533 ( 5.544 13.870 0.000) 14.937 8.679 ( 4.433 16.236 0.000) 16.831 9.365 ( -1.145 -4.339 0.000) 4.488 9.903 ( -8.503 -9.382 0.000) 12.662 10.284 ( -5.115 8.541 0.000) 9.956 10.323 ( -8.328 -1.774 0.000) 8.515 10.641 ( 2.857 -6.699 0.000) 7.282 11.242 ( -10.384 -10.458 0.000) 14.737 14.102 ( -0.338 -5.741 0.000) 5.751 14.249 ( -0.225 -9.723 0.000) 9.726 ======================= Grid point 55 (25/90) ======================= q-point: ( 0.31 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.712 ( 0.576 1.881 0.000) 1.967 1.851 ( -0.505 -3.569 0.000) 3.605 2.730 ( -0.584 10.814 0.000) 10.830 2.792 ( -1.429 15.253 0.000) 15.320 3.059 ( 3.058 4.606 0.000) 5.529 3.329 ( -3.095 -3.849 0.000) 4.939 3.734 ( 2.548 12.143 0.000) 12.408 3.860 ( 7.532 1.994 0.000) 7.791 3.867 ( -0.778 23.649 0.000) 23.662 4.100 ( -0.508 6.224 0.000) 6.245 5.446 ( 7.596 2.681 0.000) 8.055 5.480 ( 6.629 2.480 0.000) 7.077 7.810 ( 16.200 -0.471 0.000) 16.207 7.859 ( 7.075 7.536 0.000) 10.337 8.712 ( 1.356 6.737 0.000) 6.872 8.845 ( -1.717 10.338 0.000) 10.479 9.339 ( 4.534 -4.668 0.000) 6.508 9.583 ( -9.097 -13.261 0.000) 16.081 10.192 ( -13.245 8.061 0.000) 15.505 10.248 ( -12.095 15.154 0.000) 19.389 10.682 ( 5.800 -3.384 0.000) 6.715 11.003 ( -7.465 -3.799 0.000) 8.376 14.048 ( 1.008 -5.742 0.000) 5.830 14.169 ( 3.229 -11.194 0.000) 11.650 ======================= Grid point 56 (26/90) ======================= q-point: ( 0.38 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.710 ( -1.015 0.470 0.000) 1.119 1.842 ( 1.714 -2.212 0.000) 2.798 2.789 ( -3.180 7.852 0.000) 8.472 2.883 ( -5.926 14.783 0.000) 15.926 3.129 ( -1.155 5.550 0.000) 5.669 3.257 ( -1.019 -2.258 0.000) 2.477 3.839 ( 1.550 1.891 0.000) 2.445 3.994 ( 5.687 -0.783 0.000) 5.741 4.027 ( -9.074 23.851 0.000) 25.519 4.118 ( -7.558 12.091 0.000) 14.258 5.553 ( 5.198 -3.861 0.000) 6.476 5.571 ( 4.456 -3.567 0.000) 5.708 8.032 ( 2.204 6.802 0.000) 7.150 8.110 ( 16.525 -4.120 0.000) 17.031 8.676 ( -6.641 -1.174 0.000) 6.744 8.855 ( -3.567 4.054 0.000) 5.400 9.412 ( 8.104 -6.999 0.000) 10.708 9.413 ( 3.101 -9.901 0.000) 10.375 10.046 ( -13.020 12.583 0.000) 18.106 10.170 ( -18.122 24.696 0.000) 30.632 10.735 ( 3.028 -2.402 0.000) 3.866 10.902 ( -3.379 1.886 0.000) 3.870 14.021 ( 1.892 -4.528 0.000) 4.907 14.132 ( 5.527 -11.282 0.000) 12.563 ======================= Grid point 70 (27/90) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.717 ( 1.554 2.692 0.000) 3.108 1.836 ( -2.344 -4.060 0.000) 4.688 2.794 ( 4.045 7.007 0.000) 8.091 2.900 ( 6.945 12.029 0.000) 13.890 3.052 ( 4.239 7.343 0.000) 8.479 3.338 ( -2.649 -4.588 0.000) 5.298 3.757 ( 0.911 1.579 0.000) 1.823 3.787 ( 4.960 8.591 0.000) 9.920 4.009 ( 11.351 19.660 0.000) 22.702 4.167 ( 6.127 10.612 0.000) 12.254 5.385 ( 2.632 4.558 0.000) 5.263 5.424 ( 2.208 3.825 0.000) 4.417 7.654 ( 3.822 6.620 0.000) 7.645 7.833 ( 5.762 9.980 0.000) 11.523 8.734 ( 3.320 5.751 0.000) 6.641 8.929 ( 4.465 7.733 0.000) 8.929 9.259 ( -2.980 -5.162 0.000) 5.960 9.594 ( -9.967 -17.263 0.000) 19.934 10.452 ( 5.737 9.937 0.000) 11.474 10.472 ( 3.486 6.038 0.000) 6.972 10.501 ( -2.396 -4.151 0.000) 4.793 11.053 ( -4.371 -7.571 0.000) 8.743 14.005 ( -1.947 -3.373 0.000) 3.895 14.071 ( -4.194 -7.264 0.000) 8.388 ======================= Grid point 71 (28/90) ======================= q-point: ( 0.31 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.740 ( -1.490 0.895 0.000) 1.738 1.789 ( 1.349 -2.345 0.000) 2.706 2.869 ( -0.127 2.829 0.000) 2.832 3.102 ( -0.058 14.403 0.000) 14.403 3.218 ( 2.415 10.506 0.000) 10.780 3.254 ( -1.783 -3.164 0.000) 3.632 3.759 ( 1.528 -4.439 0.000) 4.695 3.876 ( 3.241 -2.939 0.000) 4.375 4.360 ( 1.849 23.570 0.000) 23.642 4.407 ( 0.402 20.376 0.000) 20.380 5.419 ( 2.592 -5.503 0.000) 6.083 5.443 ( 2.156 -6.147 0.000) 6.514 7.862 ( 10.743 5.301 0.000) 11.980 8.056 ( 5.556 11.063 0.000) 12.380 8.767 ( -3.276 0.341 0.000) 3.293 8.972 ( -5.182 2.924 0.000) 5.950 9.207 ( 5.143 -7.882 0.000) 9.411 9.282 ( -4.101 -15.275 0.000) 15.816 10.368 ( -9.995 7.889 0.000) 12.733 10.619 ( -4.683 17.904 0.000) 18.506 10.621 ( 6.758 -2.417 0.000) 7.177 10.948 ( -1.646 -1.646 0.000) 2.327 13.958 ( 0.860 -8.767 0.000) 8.810 13.963 ( 0.328 -2.456 0.000) 2.478 ======================= Grid point 72 (29/90) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 219 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.725 ( -0.572 0.991 0.000) 1.144 1.796 ( 1.255 -2.173 0.000) 2.510 2.879 ( -0.971 1.682 0.000) 1.942 3.178 ( -7.722 13.374 0.000) 15.443 3.220 ( 0.702 -1.216 0.000) 1.405 3.302 ( -5.658 9.800 0.000) 11.316 3.744 ( 4.280 -7.414 0.000) 8.561 3.885 ( 4.072 -7.053 0.000) 8.144 4.509 ( -12.587 21.801 0.000) 25.173 4.527 ( -12.052 20.874 0.000) 24.103 5.405 ( 5.880 -10.184 0.000) 11.759 5.420 ( 6.091 -10.550 0.000) 12.182 8.025 ( 2.089 -3.618 0.000) 4.178 8.182 ( -3.984 6.900 0.000) 7.968 8.698 ( -2.303 3.989 0.000) 4.607 8.916 ( -1.745 3.023 0.000) 3.490 9.172 ( 7.065 -12.238 0.000) 14.131 9.222 ( 5.892 -10.205 0.000) 11.784 10.317 ( -6.989 12.105 0.000) 13.978 10.659 ( -11.327 19.618 0.000) 22.653 10.668 ( 2.436 -4.219 0.000) 4.871 10.937 ( -0.642 1.112 0.000) 1.284 13.921 ( 4.811 -8.333 0.000) 9.623 13.955 ( 1.098 -1.901 0.000) 2.195 ======================= Grid point 88 (30/90) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 216 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.748 ( -0.142 -0.246 0.000) 0.284 1.760 ( -0.192 -0.332 0.000) 0.383 2.892 ( 0.132 0.229 0.000) 0.264 3.208 ( -0.694 -1.202 0.000) 1.388 3.367 ( 6.030 10.444 0.000) 12.060 3.428 ( 4.665 8.080 0.000) 9.330 3.627 ( -4.359 -7.550 0.000) 8.718 3.780 ( -2.739 -4.744 0.000) 5.478 4.806 ( 10.499 18.185 0.000) 20.998 4.815 ( 9.909 17.162 0.000) 19.817 5.231 ( -6.648 -11.514 0.000) 13.296 5.241 ( -7.036 -12.187 0.000) 14.073 7.984 ( 2.678 4.639 0.000) 5.357 8.264 ( 4.097 7.097 0.000) 8.194 8.788 ( 1.456 2.522 0.000) 2.912 8.991 ( -0.609 -1.055 0.000) 1.218 8.995 ( -6.318 -10.943 0.000) 12.636 9.059 ( -2.426 -4.202 0.000) 4.852 10.487 ( 1.944 3.366 0.000) 3.887 10.582 ( -0.766 -1.327 0.000) 1.532 10.893 ( 3.917 6.785 0.000) 7.835 10.931 ( 0.151 0.262 0.000) 0.303 13.828 ( -1.991 -3.449 0.000) 3.983 13.937 ( -0.242 -0.420 0.000) 0.485 ======================= Grid point 271 (31/90) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.330 ( 0.000 -0.000 17.555) 17.555 0.330 ( 0.000 0.000 17.555) 17.555 0.833 ( 0.000 -0.000 44.455) 44.455 0.921 ( 0.000 -0.000 -13.046) 13.046 0.921 ( 0.000 0.000 -13.046) 13.046 1.507 ( 0.000 0.000 8.009) 8.009 1.507 ( 0.000 -0.000 8.009) 8.009 1.736 ( 0.000 0.000 -3.360) 3.360 1.736 ( 0.000 -0.000 -3.360) 3.360 2.372 ( 0.000 0.000 -36.778) 36.778 3.699 ( 0.000 0.000 24.997) 24.997 4.371 ( 0.000 0.000 -9.677) 9.677 6.556 ( 0.000 -0.000 0.629) 0.629 6.556 ( 0.000 0.000 0.629) 0.629 6.586 ( -0.000 -0.000 -0.637) 0.637 6.586 ( 0.000 -0.000 -0.637) 0.637 10.537 ( 0.000 0.000 0.431) 0.431 10.537 ( 0.000 -0.000 0.431) 0.431 10.557 ( -0.000 -0.000 -0.425) 0.425 10.557 ( -0.000 0.000 -0.425) 0.425 13.907 ( 0.000 0.000 0.634) 0.634 13.938 ( 0.000 0.000 -0.709) 0.709 14.004 ( 0.000 0.000 0.089) 0.089 14.007 ( -0.000 0.000 -0.009) 0.009 ======================= Grid point 272 (32/90) ======================= q-point: ( 0.06 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( 21.752 12.558 8.434) 26.495 0.802 ( 9.387 5.419 28.453) 30.448 1.123 ( 14.348 8.284 -11.869) 20.380 1.154 ( 34.256 19.778 15.768) 42.582 1.346 ( 25.932 14.972 -11.303) 32.006 1.574 ( 5.871 3.390 8.379) 10.778 1.738 ( 19.175 11.071 8.613) 23.758 1.799 ( 5.273 3.045 -3.198) 6.878 1.963 ( 17.965 10.372 -3.178) 20.986 2.372 ( 1.157 0.668 -34.486) 34.512 3.507 ( -10.646 -6.146 20.044) 23.514 3.761 ( -13.928 -8.041 9.315) 18.586 6.652 ( 7.767 4.484 0.394) 8.978 6.670 ( 6.860 3.960 -0.396) 7.931 7.337 ( 52.254 30.169 8.156) 60.887 8.191 ( 45.355 26.185 -43.564) 68.122 10.261 ( -22.783 -13.154 -0.232) 26.308 10.355 ( -6.401 -3.696 -10.265) 12.649 10.499 ( -3.071 -1.773 0.401) 3.569 10.518 ( -3.197 -1.846 -0.398) 3.713 13.545 ( -25.770 -14.878 12.208) 32.163 13.783 ( -16.272 -9.395 -3.115) 19.046 13.970 ( 1.265 0.730 2.716) 3.084 14.124 ( 10.692 6.173 -5.657) 13.580 ======================= Grid point 273 (33/90) ======================= q-point: ( 0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.990 ( 8.432 4.868 25.129) 26.950 1.195 ( 18.885 10.903 4.677) 22.302 1.465 ( 12.524 7.231 -8.350) 16.699 1.804 ( 13.593 7.848 6.527) 16.999 1.832 ( 13.375 7.722 -13.636) 20.603 1.962 ( 30.024 17.335 4.969) 35.023 1.983 ( 10.009 5.779 -2.583) 11.843 2.255 ( 16.124 9.309 -0.547) 18.627 2.559 ( 30.417 17.561 -3.836) 35.331 2.599 ( 24.030 13.874 -13.988) 31.074 3.346 ( -1.149 -0.663 15.045) 15.103 3.606 ( -2.262 -1.306 0.155) 2.616 6.895 ( 11.523 6.653 0.210) 13.307 6.905 ( 12.900 7.448 -0.206) 14.898 8.458 ( 23.536 13.589 2.693) 27.311 8.490 ( 2.336 1.348 1.496) 3.084 9.630 ( -25.041 -14.457 8.520) 30.144 10.401 ( -4.889 -2.822 0.273) 5.651 10.402 ( 6.960 4.019 -28.478) 29.590 10.414 ( -5.295 -3.057 -0.277) 6.121 12.897 ( -28.304 -16.341 13.165) 35.235 13.272 ( -25.185 -14.540 -5.733) 29.640 14.038 ( 4.460 2.575 6.271) 8.114 14.356 ( 8.190 4.729 -8.008) 12.392 ======================= Grid point 274 (34/90) ======================= q-point: ( 0.19 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.205 ( 9.251 5.341 17.282) 20.317 1.583 ( 13.880 8.014 2.525) 16.225 1.715 ( 9.250 5.340 -3.256) 11.166 2.004 ( 3.073 1.774 -20.913) 21.212 2.171 ( 15.922 9.193 2.336) 18.533 2.259 ( 12.710 7.338 -1.532) 14.757 2.553 ( 10.915 6.302 6.029) 13.972 2.588 ( 22.455 12.965 1.535) 25.975 3.132 ( 16.524 9.540 2.314) 19.220 3.335 ( 26.372 15.226 -6.335) 31.104 3.592 ( 19.852 11.461 3.655) 23.212 3.649 ( 13.682 7.899 1.061) 15.834 7.190 ( 12.779 7.378 0.877) 14.782 7.232 ( 13.955 8.057 -0.879) 16.138 8.167 ( -14.623 -8.442 6.930) 18.251 8.589 ( -18.495 -10.678 -14.347) 25.728 9.461 ( 7.794 4.500 25.073) 26.640 10.281 ( -5.649 -3.262 0.055) 6.523 10.283 ( -4.723 -2.727 -0.051) 5.454 10.537 ( 3.104 1.792 -26.452) 26.694 12.212 ( -28.872 -16.669 13.663) 36.029 12.637 ( -27.341 -15.785 -6.870) 32.309 14.176 ( 6.702 3.869 7.334) 10.662 14.511 ( 4.973 2.871 -7.064) 9.103 ======================= Grid point 275 (35/90) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.414 ( 8.073 4.661 11.739) 14.990 1.868 ( 10.356 5.979 1.105) 12.009 1.921 ( 8.113 4.684 -1.168) 9.441 2.032 ( -0.500 -0.288 -17.817) 17.827 2.525 ( 13.552 7.824 0.795) 15.668 2.561 ( 12.206 7.047 -0.705) 14.111 2.745 ( 7.066 4.080 12.960) 15.315 3.074 ( 17.339 10.011 -3.755) 20.370 3.496 ( 14.774 8.530 -0.107) 17.060 3.553 ( 3.600 2.078 -2.391) 4.795 4.221 ( 29.467 17.013 2.020) 34.085 4.287 ( 28.032 16.184 -0.905) 32.381 7.485 ( 11.811 6.819 1.326) 13.702 7.548 ( 12.486 7.209 -1.358) 14.481 7.874 ( -9.006 -5.200 4.885) 11.490 8.150 ( -14.364 -8.293 -7.582) 18.237 9.578 ( 0.952 0.550 18.456) 18.489 10.153 ( -5.023 -2.900 0.672) 5.839 10.184 ( -3.611 -2.085 -0.640) 4.219 10.525 ( -4.547 -2.625 -26.519) 27.033 11.558 ( -25.076 -14.478 16.508) 33.331 12.006 ( -25.120 -14.503 -6.633) 29.755 14.325 ( 5.158 2.978 6.126) 8.544 14.596 ( 2.204 1.273 -5.424) 5.992 ======================= Grid point 276 (36/90) ======================= q-point: ( 0.31 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( 5.817 3.359 7.643) 10.175 1.989 ( -2.765 -1.596 -10.849) 11.309 2.082 ( 7.730 4.463 0.367) 8.933 2.100 ( 6.844 3.951 -0.364) 7.911 2.809 ( 10.269 5.929 0.328) 11.862 2.824 ( 9.802 5.659 -0.320) 11.323 2.919 ( 7.207 4.161 10.459) 13.366 3.354 ( 5.064 2.924 -10.962) 12.425 3.676 ( 8.665 5.003 6.310) 11.829 3.828 ( 11.645 6.723 -1.963) 13.588 4.849 ( 22.884 13.212 0.860) 26.438 4.883 ( 21.596 12.469 -0.560) 24.944 7.755 ( 11.121 6.421 1.580) 12.938 7.767 ( 0.180 0.104 4.496) 4.501 7.832 ( 11.662 6.733 -1.674) 13.570 7.977 ( 0.213 0.123 -4.542) 4.549 9.543 ( -2.988 -1.725 12.914) 13.367 10.035 ( -5.197 -3.001 1.429) 6.169 10.100 ( -3.851 -2.223 -1.336) 4.643 10.292 ( -15.288 -8.826 -22.960) 28.962 11.085 ( -13.716 -7.919 14.794) 21.673 11.463 ( -20.266 -11.701 -5.306) 23.995 14.402 ( 1.163 0.671 4.928) 5.108 14.618 ( -0.302 -0.175 -4.266) 4.280 ======================= Grid point 277 (37/90) ======================= q-point: ( 0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.687 ( 3.102 1.791 4.621) 5.847 1.922 ( -2.307 -1.332 -5.590) 6.192 2.233 ( 4.998 2.886 0.252) 5.777 2.245 ( 5.252 3.032 -0.254) 6.070 3.013 ( 6.881 3.973 0.187) 7.948 3.022 ( 6.738 3.890 -0.181) 7.783 3.058 ( 4.016 2.319 6.506) 7.990 3.366 ( -2.377 -1.373 -7.346) 7.842 3.906 ( 9.124 5.268 4.393) 11.415 4.045 ( 6.774 3.911 -2.092) 8.097 5.307 ( 15.637 9.028 0.176) 18.057 5.308 ( 14.346 8.283 0.167) 16.566 7.863 ( 6.979 4.030 7.051) 10.708 8.019 ( 10.953 6.324 1.864) 12.784 8.111 ( 11.740 6.778 -2.055) 13.711 8.141 ( 12.489 7.211 -4.596) 15.136 9.466 ( -3.185 -1.839 5.748) 6.823 9.857 ( -19.515 -11.267 -11.328) 25.221 9.898 ( -6.324 -3.651 2.013) 7.575 9.988 ( -5.620 -3.245 -1.824) 6.741 10.878 ( -5.036 -2.907 5.174) 7.784 11.050 ( -14.416 -8.323 -2.706) 16.865 14.386 ( -2.112 -1.220 4.676) 5.274 14.588 ( -1.938 -1.119 -3.937) 4.529 ======================= Grid point 278 (38/90) ======================= q-point: ( 0.44 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.725 ( 0.254 0.147 3.611) 3.623 1.896 ( -0.013 -0.007 -3.704) 3.704 2.323 ( 2.570 1.484 0.375) 2.991 2.341 ( 2.747 1.586 -0.381) 3.195 3.109 ( 0.643 0.371 3.832) 3.903 3.136 ( 3.469 2.003 0.149) 4.009 3.143 ( 3.434 1.982 -0.140) 3.967 3.292 ( -3.048 -1.760 -4.059) 5.373 4.077 ( 5.002 2.888 2.273) 6.207 4.161 ( 3.151 1.819 -1.391) 3.895 5.565 ( 7.315 4.223 1.043) 8.510 5.597 ( 8.466 4.888 -0.399) 9.783 8.040 ( 6.585 3.802 11.239) 13.569 8.256 ( 8.260 4.769 2.242) 9.798 8.369 ( 9.090 5.248 -2.553) 10.802 8.502 ( 16.272 9.395 -7.294) 20.155 9.392 ( -5.689 -3.284 -2.413) 6.998 9.425 ( -13.394 -7.733 -2.981) 15.750 9.748 ( -5.640 -3.256 2.246) 6.888 9.846 ( -5.638 -3.255 -1.934) 6.791 10.778 ( -7.197 -4.155 0.659) 8.337 10.808 ( -2.311 -1.334 -0.189) 2.676 14.325 ( -2.462 -1.421 5.055) 5.800 14.540 ( -1.794 -1.036 -4.121) 4.612 ======================= Grid point 279 (39/90) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 146 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.723 ( 0.000 0.000 3.825) 3.825 1.900 ( 0.000 0.000 -3.729) 3.729 2.354 ( 0.000 0.000 0.419) 0.419 2.374 ( 0.000 0.000 -0.425) 0.425 3.112 ( 0.000 0.000 2.938) 2.938 3.178 ( 0.000 0.000 0.142) 0.142 3.184 ( 0.000 0.000 -0.131) 0.131 3.251 ( 0.000 0.000 -2.992) 2.992 4.137 ( 0.000 0.000 1.613) 1.613 4.198 ( 0.000 0.000 -1.008) 1.008 5.652 ( 0.000 0.000 1.462) 1.462 5.699 ( 0.000 0.000 -0.629) 0.629 8.126 ( 0.000 0.000 13.586) 13.586 8.364 ( 0.000 0.000 2.458) 2.458 8.489 ( 0.000 0.000 -2.847) 2.847 8.782 ( 0.000 0.000 -13.992) 13.992 9.139 ( 0.000 0.000 4.303) 4.303 9.370 ( 0.000 0.000 -5.832) 5.832 9.672 ( 0.000 0.000 2.254) 2.254 9.768 ( 0.000 0.000 -1.863) 1.863 10.685 ( 0.000 0.000 2.619) 2.619 10.789 ( 0.000 0.000 -1.874) 1.874 14.292 ( 0.000 0.000 5.316) 5.316 14.516 ( 0.000 0.000 -4.271) 4.271 ======================= Grid point 289 (40/90) ======================= q-point: ( 0.06 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( 4.555 7.890 27.307) 28.787 1.083 ( 12.113 20.980 5.311) 24.801 1.390 ( 8.441 14.621 -9.729) 19.485 1.728 ( 9.878 17.108 -11.568) 22.893 1.731 ( 8.646 14.976 7.642) 18.906 1.761 ( 17.243 29.866 6.346) 35.065 1.930 ( 5.524 9.568 -2.752) 11.386 2.129 ( 12.322 21.342 3.938) 24.957 2.365 ( 16.214 28.084 -2.730) 32.543 2.472 ( 7.996 13.849 -24.343) 29.126 3.365 ( -2.789 -4.831 16.593) 17.506 3.625 ( -2.256 -3.907 1.622) 4.794 6.833 ( 6.606 11.441 0.091) 13.212 6.837 ( 7.518 13.022 -0.074) 15.036 8.209 ( 25.142 43.547 6.970) 50.764 8.514 ( -0.597 -1.035 -5.152) 5.289 9.807 ( -16.098 -27.882 3.587) 32.395 10.321 ( 0.658 1.140 -21.685) 21.725 10.435 ( -2.471 -4.280 0.303) 4.951 10.470 ( -0.798 -1.382 -5.071) 5.316 13.079 ( -15.868 -27.484 13.277) 34.401 13.430 ( -13.482 -23.351 -5.090) 27.439 14.010 ( 1.911 3.310 5.362) 6.584 14.296 ( 5.005 8.668 -7.882) 12.740 ======================= Grid point 290 (41/90) ======================= q-point: ( 0.12 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( 6.995 7.887 19.728) 22.368 1.484 ( 11.075 15.533 3.098) 19.327 1.657 ( 7.078 10.673 -4.679) 13.635 1.963 ( 4.356 4.292 -19.323) 20.268 2.067 ( 11.570 16.719 3.434) 20.620 2.180 ( 8.863 13.133 -1.821) 15.949 2.372 ( 19.152 20.976 2.474) 28.512 2.452 ( 9.404 9.746 1.814) 13.664 2.964 ( 16.945 18.779 -1.536) 25.340 3.058 ( 25.714 27.470 -3.531) 37.793 3.428 ( 10.967 11.894 7.748) 17.938 3.595 ( 1.192 0.980 -0.618) 1.663 7.115 ( 9.328 14.248 0.880) 17.053 7.156 ( 10.214 16.359 -0.830) 19.304 8.289 ( -11.167 -13.066 7.141) 18.612 8.705 ( -4.095 -4.586 -14.075) 15.359 9.402 ( 0.084 -1.310 24.148) 24.184 10.278 ( -1.737 -7.018 -4.577) 8.557 10.334 ( -3.985 -3.517 0.096) 5.316 10.521 ( 2.320 4.144 -22.334) 22.833 12.468 ( -22.045 -24.117 13.158) 35.224 12.878 ( -20.601 -22.624 -6.577) 31.297 14.109 ( 4.710 4.164 7.109) 9.490 14.446 ( 4.641 3.331 -7.473) 9.406 ======================= Grid point 291 (42/90) ======================= q-point: ( 0.19 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.332 ( 7.356 6.741 13.587) 16.858 1.798 ( 8.390 12.266 1.585) 14.945 1.879 ( 5.829 10.207 -1.977) 11.920 2.026 ( 0.956 0.275 -19.762) 19.787 2.440 ( 10.562 16.199 1.179) 19.374 2.488 ( 9.045 14.243 -0.804) 16.891 2.670 ( 6.666 5.352 11.641) 14.443 2.882 ( 17.260 14.529 -1.176) 22.591 3.343 ( 12.989 11.155 1.554) 17.192 3.518 ( 3.813 3.409 -6.138) 7.990 3.919 ( 25.518 21.843 3.336) 33.756 3.998 ( 25.189 21.612 -0.663) 33.197 7.431 ( 8.331 15.317 1.561) 17.506 7.504 ( 8.427 17.706 -1.534) 19.669 7.964 ( -9.802 -10.423 5.742) 15.417 8.302 ( -15.879 -15.736 -9.876) 24.440 9.541 ( 4.607 2.681 20.071) 20.767 10.166 ( -2.350 -6.549 -0.800) 7.003 10.231 ( -3.969 -2.369 -0.329) 4.634 10.555 ( -1.114 -0.960 -24.013) 24.058 11.825 ( -23.568 -20.107 15.026) 34.432 12.269 ( -22.636 -19.122 -6.887) 30.421 14.243 ( 5.890 2.127 6.438) 8.981 14.532 ( 3.857 -1.197 -5.880) 7.133 ======================= Grid point 292 (43/90) ======================= q-point: ( 0.25 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.514 ( 6.108 4.831 9.127) 11.997 2.006 ( -1.276 -1.659 -13.392) 13.554 2.045 ( 5.805 10.746 0.524) 12.225 2.080 ( 4.178 10.114 -0.981) 10.987 2.763 ( 7.678 14.455 0.759) 16.385 2.778 ( 7.529 13.186 0.698) 15.200 2.841 ( 6.435 6.212 10.663) 13.918 3.259 ( 10.811 7.256 -8.372) 15.479 3.599 ( 4.704 3.291 2.870) 6.418 3.686 ( 12.538 8.695 -1.314) 15.314 4.586 ( 23.853 17.881 1.305) 29.840 4.637 ( 22.548 17.355 -0.883) 28.467 7.709 ( 6.165 12.149 1.663) 13.725 7.744 ( -0.358 -1.853 1.954) 2.716 7.837 ( 3.519 15.284 0.084) 15.684 7.991 ( -4.759 -4.742 -5.039) 8.398 9.568 ( -1.417 -1.252 14.982) 15.101 10.062 ( -2.911 -5.006 0.452) 5.809 10.145 ( -3.618 -1.607 -1.267) 4.156 10.438 ( -8.746 -6.043 -24.505) 26.712 11.264 ( -18.075 -13.504 17.280) 28.420 11.703 ( -20.899 -14.438 -6.207) 26.149 14.340 ( 4.324 -1.776 5.036) 6.871 14.562 ( 2.977 -4.577 -4.433) 7.033 ======================= Grid point 293 (44/90) ======================= q-point: ( 0.31 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.645 ( 4.129 2.875 5.623) 7.545 1.943 ( -2.339 -2.643 -7.553) 8.337 2.232 ( 3.071 9.897 0.313) 10.367 2.245 ( 2.540 9.897 -0.225) 10.220 2.991 ( 5.906 4.527 6.780) 10.067 3.024 ( 4.090 13.141 1.466) 13.840 3.026 ( 3.527 13.418 -0.004) 13.874 3.378 ( 0.190 -0.271 -9.706) 9.711 3.786 ( 9.761 5.113 5.951) 12.523 3.947 ( 8.740 4.690 -2.232) 10.167 5.112 ( 17.823 12.014 0.591) 21.502 5.136 ( 16.349 11.788 -0.385) 20.159 7.762 ( 5.989 -0.057 4.149) 7.286 7.895 ( 10.012 1.008 -0.836) 10.097 8.075 ( 4.965 14.613 -1.000) 15.466 8.104 ( 4.611 18.394 -1.601) 19.031 9.504 ( -3.031 -1.966 9.328) 10.003 9.930 ( -6.925 -7.074 -1.051) 9.955 10.047 ( -6.084 -2.752 -3.508) 7.543 10.133 ( -15.242 -5.386 -11.816) 20.023 10.943 ( -7.340 -6.036 10.264) 13.988 11.241 ( -16.773 -9.639 -4.445) 19.850 14.357 ( 1.589 -4.870 4.355) 6.723 14.547 ( 1.859 -6.450 -3.754) 7.691 ======================= Grid point 294 (45/90) ======================= q-point: ( 0.38 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.716 ( 1.396 0.919 3.534) 3.910 1.891 ( -0.548 -1.627 -4.023) 4.374 2.357 ( 0.106 8.946 0.282) 8.951 2.368 ( 0.377 8.675 -0.186) 8.686 3.087 ( 2.251 0.894 4.615) 5.212 3.191 ( -0.138 12.519 -0.055) 12.520 3.200 ( -0.110 13.099 0.126) 13.100 3.331 ( -3.201 -1.387 -5.289) 6.336 3.989 ( 7.748 2.533 3.168) 8.745 4.099 ( 5.218 1.267 -1.784) 5.658 5.465 ( 10.021 6.761 0.339) 12.094 5.472 ( 11.785 6.651 0.005) 13.532 7.924 ( 9.236 2.183 7.235) 11.934 8.152 ( 14.845 3.308 -1.247) 15.260 8.347 ( 6.016 15.214 -1.961) 16.477 8.373 ( 6.118 16.166 -1.565) 17.355 9.441 ( -2.350 -0.077 2.211) 3.227 9.611 ( -15.505 -9.705 -3.906) 18.704 9.854 ( -9.651 -2.246 -0.382) 9.916 9.921 ( -7.830 -3.383 -1.900) 8.739 10.825 ( -2.332 -2.136 2.323) 3.924 10.914 ( -11.388 -4.575 -1.481) 12.362 14.311 ( -0.043 -5.705 4.498) 7.265 14.505 ( 1.275 -6.685 -3.764) 7.777 ======================= Grid point 295 (46/90) ======================= q-point: ( 0.44 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.724 ( -0.170 -0.119 3.478) 3.484 1.887 ( 0.866 -0.839 -3.495) 3.697 2.420 ( -2.651 7.686 0.314) 8.136 2.433 ( -2.268 7.102 -0.232) 7.459 3.108 ( 0.315 -0.165 2.989) 3.011 3.251 ( -1.260 0.538 -2.959) 3.261 3.287 ( -4.616 11.893 0.026) 12.757 3.294 ( -4.536 10.209 -0.271) 11.174 4.102 ( 3.590 -0.551 1.766) 4.038 4.168 ( 2.554 -1.175 -1.118) 3.026 5.633 ( 3.510 2.197 0.971) 4.253 5.664 ( 4.721 1.429 -0.397) 4.948 8.077 ( 5.007 0.263 10.444) 11.585 8.415 ( 5.672 8.179 1.221) 10.028 8.522 ( 0.399 6.828 -4.255) 8.055 8.646 ( 9.225 4.101 -5.742) 11.615 9.292 ( -12.836 1.797 1.825) 13.089 9.431 ( -2.610 5.347 -4.076) 7.212 9.684 ( -4.247 -3.747 1.216) 5.793 9.758 ( -3.508 -5.657 -1.789) 6.892 10.742 ( -5.272 0.923 1.160) 5.476 10.794 ( -0.620 -0.334 -0.941) 1.176 14.260 ( 0.883 -4.539 4.872) 6.717 14.468 ( 2.098 -5.737 -3.983) 7.292 ======================= Grid point 306 (47/90) ======================= q-point: ( 0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.300 ( 5.036 8.723 14.258) 17.457 1.793 ( 8.189 14.184 1.745) 16.471 1.888 ( 6.640 11.501 -2.333) 13.483 2.015 ( 0.622 1.077 -20.219) 20.257 2.440 ( 10.682 18.501 1.343) 21.405 2.489 ( 8.979 15.551 -0.543) 17.965 2.634 ( 4.652 8.058 10.362) 13.926 2.796 ( 11.350 19.658 -0.391) 22.703 3.282 ( 8.198 14.199 2.184) 16.541 3.496 ( 4.254 7.368 -7.677) 11.460 3.801 ( 14.776 25.593 4.139) 29.841 3.876 ( 16.214 28.083 -0.287) 32.429 7.446 ( 9.661 16.734 1.898) 19.415 7.535 ( 11.069 19.172 -1.857) 22.215 7.999 ( -7.850 -13.597 6.232) 16.892 8.367 ( -12.010 -20.801 -10.961) 26.402 9.505 ( 3.374 5.845 20.334) 21.424 10.144 ( -3.245 -5.620 -2.071) 6.812 10.259 ( -2.153 -3.729 -0.248) 4.313 10.557 ( -0.460 -0.797 -21.889) 21.909 11.939 ( -15.314 -26.524 14.452) 33.866 12.380 ( -14.418 -24.974 -6.925) 29.657 14.195 ( 2.190 3.793 6.314) 7.684 14.482 ( 0.133 0.231 -5.922) 5.928 ======================= Grid point 307 (48/90) ======================= q-point: ( 0.19 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.471 ( 5.051 6.445 9.877) 12.830 2.008 ( -0.963 -1.640 -15.486) 15.602 2.068 ( 6.553 13.568 1.038) 15.104 2.122 ( 5.299 12.613 -1.288) 13.741 2.744 ( 6.085 7.404 9.857) 13.748 2.807 ( 8.768 18.518 0.296) 20.491 2.853 ( 6.937 15.405 2.661) 17.103 3.158 ( 10.251 11.578 -5.524) 16.421 3.569 ( 2.581 3.283 -0.450) 4.200 3.584 ( 9.612 11.022 -0.687) 14.640 4.402 ( 19.706 23.789 1.730) 30.939 4.467 ( 18.812 23.092 -1.117) 29.806 7.729 ( 2.226 5.111 1.568) 5.791 7.737 ( -2.206 -4.337 1.752) 5.172 7.946 ( 6.620 19.425 -0.618) 20.531 8.043 ( -4.349 -3.014 -4.732) 7.099 9.570 ( 0.277 0.190 15.406) 15.410 10.053 ( -1.610 -3.731 -0.229) 4.070 10.190 ( -2.461 -1.196 -1.168) 2.975 10.482 ( -4.094 -6.313 -22.869) 24.075 11.411 ( -16.154 -19.516 17.156) 30.596 11.875 ( -16.399 -18.807 -6.793) 25.861 14.252 ( 2.498 -1.258 4.744) 5.507 14.464 ( 0.912 -5.026 -4.263) 6.654 ======================= Grid point 308 (49/90) ======================= q-point: ( 0.25 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.607 ( 4.046 4.076 6.290) 8.518 1.953 ( -2.100 -3.181 -9.280) 10.032 2.301 ( 3.709 13.678 0.664) 14.187 2.330 ( 2.653 13.600 -0.527) 13.867 2.918 ( 6.469 4.496 9.597) 12.416 3.126 ( 4.931 18.884 -0.180) 19.518 3.131 ( 4.439 18.203 0.184) 18.738 3.353 ( 3.337 1.892 -10.996) 11.646 3.686 ( 6.780 5.014 6.651) 10.740 3.849 ( 8.415 6.996 -2.177) 11.158 4.940 ( 16.982 16.035 0.994) 23.377 4.984 ( 15.988 15.777 -0.859) 22.478 7.668 ( 2.716 -2.456 1.420) 3.928 7.725 ( 4.247 -6.432 -0.875) 7.758 8.193 ( 3.762 18.761 0.664) 19.146 8.257 ( 3.614 21.535 -1.893) 21.919 9.530 ( -2.592 -2.663 11.334) 11.928 9.983 ( -4.303 -2.681 -0.655) 5.112 10.136 ( -4.787 1.216 -3.201) 5.886 10.285 ( -8.593 -7.497 -16.765) 20.276 11.011 ( -9.876 -11.027 15.542) 21.464 11.424 ( -15.646 -12.587 -5.964) 20.948 14.257 ( 2.237 -5.811 3.670) 7.227 14.420 ( 2.251 -8.709 -3.248) 9.564 ======================= Grid point 309 (50/90) ======================= q-point: ( 0.31 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.696 ( 2.340 2.034 3.542) 4.707 1.885 ( -1.425 -2.933 -4.660) 5.687 2.476 ( 0.251 13.307 0.462) 13.318 2.491 ( -0.448 13.550 -0.135) 13.558 3.047 ( 3.860 1.951 5.892) 7.309 3.317 ( -1.409 3.474 -4.587) 5.924 3.373 ( 0.927 19.023 0.326) 19.048 3.412 ( 0.028 14.510 -3.197) 14.858 3.870 ( 7.972 2.877 4.749) 9.715 4.018 ( 5.269 2.367 -2.254) 6.201 5.330 ( 12.532 8.682 0.532) 15.255 5.353 ( 11.264 8.809 -0.448) 14.307 7.777 ( 8.875 1.862 2.423) 9.386 7.855 ( 15.175 -2.883 -0.846) 15.469 8.455 ( 3.518 18.309 0.724) 18.658 8.514 ( 1.388 19.150 -1.770) 19.281 9.458 ( -1.251 -2.684 6.180) 6.853 9.769 ( -12.188 -8.446 -4.702) 15.556 10.018 ( -9.145 1.606 -2.839) 9.709 10.093 ( -11.161 1.986 -2.589) 11.628 10.831 ( -2.188 -4.827 7.055) 8.824 11.073 ( -12.159 -6.626 -3.997) 14.413 14.220 ( 1.748 -7.729 3.407) 8.626 14.370 ( 3.208 -10.179 -2.970) 11.078 ======================= Grid point 310 (51/90) ======================= q-point: ( 0.38 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.727 ( -0.031 0.215 2.643) 2.652 1.857 ( 0.907 -1.687 -2.940) 3.509 2.582 ( -2.972 11.834 0.385) 12.208 2.590 ( -3.660 12.886 -0.012) 13.396 3.099 ( 0.950 0.629 3.235) 3.430 3.268 ( -2.043 -2.122 -4.043) 5.002 3.544 ( -4.344 19.345 0.402) 19.831 3.560 ( -5.596 20.247 -0.320) 21.008 4.007 ( 5.835 -0.564 2.351) 6.317 4.095 ( 3.233 -1.574 -1.495) 3.894 5.568 ( 7.814 2.347 0.123) 8.160 5.571 ( 6.434 2.997 0.034) 7.098 7.969 ( 8.297 2.592 4.970) 10.013 8.155 ( 19.423 -1.925 -2.611) 19.692 8.640 ( -1.566 9.274 0.002) 9.405 8.688 ( 0.080 11.694 -1.117) 11.747 9.469 ( 3.819 1.639 0.821) 4.236 9.516 ( -7.100 -0.314 -0.330) 7.115 9.832 ( -14.915 3.095 -0.671) 15.248 9.879 ( -14.346 1.480 -1.759) 14.529 10.791 ( 0.164 -1.311 1.697) 2.151 10.865 ( -7.125 -0.361 -1.446) 7.280 14.173 ( 1.884 -7.124 3.592) 8.198 14.330 ( 3.980 -9.870 -3.082) 11.080 ======================= Grid point 311 (52/90) ======================= q-point: ( 0.44 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.723 ( -0.033 0.058 2.901) 2.902 1.861 ( 0.973 -1.685 -2.991) 3.568 2.616 ( -5.769 9.992 0.388) 11.544 2.624 ( -6.727 11.651 -0.030) 13.453 3.108 ( -0.226 0.391 2.346) 2.389 3.235 ( 0.390 -0.675 -3.099) 3.195 3.606 ( -10.209 17.682 0.372) 20.421 3.614 ( -10.890 18.862 -0.046) 21.780 4.059 ( 1.849 -3.203 1.382) 3.949 4.113 ( 2.308 -3.998 -0.951) 4.713 5.644 ( 0.815 -1.412 0.277) 1.653 5.651 ( 1.544 -2.675 -0.057) 3.089 8.067 ( 0.564 -0.976 6.629) 6.724 8.391 ( 6.899 -11.949 -7.722) 15.811 8.605 ( -2.708 4.691 3.862) 6.652 8.742 ( -2.770 4.797 -1.004) 5.630 9.566 ( 2.288 -3.963 -0.038) 4.576 9.575 ( -7.844 13.586 -0.450) 15.694 9.619 ( -1.387 2.403 0.533) 2.825 9.673 ( -7.769 13.457 -2.202) 15.694 10.788 ( 0.232 -0.401 0.220) 0.513 10.801 ( -2.395 4.148 -0.344) 4.802 14.151 ( 3.309 -5.732 3.729) 7.597 14.314 ( 5.173 -8.960 -3.178) 10.824 ======================= Grid point 324 (53/90) ======================= q-point: ( 0.19 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.591 ( 2.959 5.125 6.520) 8.806 1.955 ( -1.919 -3.323 -9.977) 10.689 2.345 ( 7.510 13.007 0.883) 15.045 2.385 ( 7.202 12.475 -0.854) 14.430 2.878 ( 3.655 6.331 10.377) 12.693 3.189 ( 10.438 18.080 -0.543) 20.883 3.192 ( 9.394 16.272 0.173) 18.790 3.325 ( 2.396 4.149 -10.573) 11.608 3.652 ( 3.334 5.774 6.260) 9.146 3.808 ( 5.669 9.819 -2.132) 11.537 4.866 ( 11.875 20.568 1.161) 23.778 4.917 ( 11.481 19.885 -1.027) 22.984 7.629 ( -1.165 -2.019 0.341) 2.356 7.649 ( -3.481 -6.030 -0.475) 6.979 8.264 ( 8.884 15.388 1.159) 17.806 8.347 ( 10.187 17.645 -2.229) 20.496 9.540 ( -1.922 -3.329 11.972) 12.574 10.011 ( -0.989 -1.714 -0.463) 2.032 10.205 ( 1.565 2.711 -2.455) 3.979 10.305 ( -5.519 -9.559 -18.951) 21.931 11.048 ( -8.749 -15.153 17.378) 24.661 11.505 ( -9.768 -16.918 -6.637) 20.632 14.200 ( -2.002 -3.467 3.242) 5.152 14.344 ( -3.522 -6.101 -2.894) 7.616 ======================= Grid point 325 (54/90) ======================= q-point: ( 0.25 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.680 ( 2.283 3.019 3.625) 5.241 1.882 ( -1.956 -3.532 -5.230) 6.607 2.587 ( 3.888 13.434 0.942) 14.017 2.620 ( 3.361 14.120 -0.529) 14.524 3.000 ( 4.006 3.544 6.952) 8.771 3.337 ( -1.110 -1.699 -8.025) 8.277 3.506 ( 6.014 17.385 0.380) 18.400 3.540 ( 7.061 18.608 -2.278) 20.032 3.794 ( 5.075 5.858 6.818) 10.323 3.979 ( 4.148 6.148 -2.649) 7.876 5.227 ( 9.875 11.339 0.813) 15.059 5.264 ( 9.334 10.953 -0.779) 14.412 7.626 ( 6.212 -1.745 1.022) 6.533 7.672 ( 5.204 3.245 -0.916) 6.201 8.548 ( 5.364 14.137 1.721) 15.218 8.652 ( 4.559 15.758 -2.670) 16.620 9.446 ( -2.555 -5.517 8.409) 10.377 9.858 ( -9.180 -11.570 -6.824) 16.269 10.189 ( -3.884 5.264 -4.495) 7.937 10.275 ( -2.023 6.801 -3.584) 7.949 10.809 ( -3.629 -8.442 12.859) 15.804 11.187 ( -9.701 -10.248 -5.779) 15.249 14.125 ( -0.321 -6.371 2.341) 6.795 14.229 ( -0.241 -9.183 -2.084) 9.419 ======================= Grid point 326 (55/90) ======================= q-point: ( 0.31 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.729 ( 0.552 1.183 1.799) 2.223 1.827 ( -0.175 -2.623 -2.396) 3.557 2.746 ( -0.795 11.753 1.440) 11.868 2.788 ( -1.340 14.864 -0.488) 14.933 3.089 ( 2.245 3.027 3.304) 5.012 3.279 ( -2.034 -2.829 -4.865) 5.984 3.747 ( 2.810 12.963 1.167) 13.315 3.809 ( 3.893 13.988 -2.319) 14.704 3.941 ( 1.924 10.265 4.549) 11.391 4.080 ( -0.203 6.525 -2.182) 6.883 5.451 ( 7.458 2.643 0.512) 7.929 5.475 ( 6.775 2.500 -0.501) 7.239 7.821 ( 15.126 0.443 1.056) 15.170 7.856 ( 8.690 6.100 -0.393) 10.624 8.726 ( 1.148 7.112 1.463) 7.351 8.818 ( -1.225 9.554 -2.604) 9.978 9.379 ( 2.446 -5.333 4.180) 7.203 9.566 ( -7.270 -11.342 -2.547) 13.710 10.150 ( -10.873 9.752 -1.626) 14.695 10.237 ( -12.468 12.116 -2.480) 17.561 10.749 ( 2.103 -2.750 6.345) 7.228 10.970 ( -6.347 -3.278 -3.538) 7.972 14.066 ( 1.355 -6.620 1.907) 7.021 14.152 ( 2.923 -10.468 -1.723) 11.004 ======================= Grid point 327 (56/90) ======================= q-point: ( 0.38 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.729 ( -0.568 0.100 1.879) 1.966 1.821 ( 1.359 -1.786 -2.068) 3.052 2.808 ( -3.680 8.865 1.893) 9.784 2.874 ( -5.664 13.960 -0.927) 15.094 3.140 ( -1.015 4.380 1.199) 4.653 3.228 ( -0.856 -1.316 -2.683) 3.109 3.863 ( 1.496 2.595 2.320) 3.789 3.963 ( 2.092 4.966 -2.418) 5.906 4.053 ( -5.889 16.769 1.833) 17.868 4.109 ( -7.187 12.656 -0.941) 14.585 5.556 ( 5.103 -3.833 0.274) 6.388 5.568 ( 4.580 -3.628 -0.252) 5.848 8.044 ( 4.114 4.800 1.262) 6.447 8.101 ( 14.109 -2.866 -1.017) 14.433 8.703 ( -5.551 -0.383 2.708) 6.188 8.825 ( -2.964 2.668 -2.828) 4.889 9.417 ( 6.850 -6.978 0.799) 9.810 9.432 ( 3.107 -8.219 1.168) 8.864 10.036 ( -12.952 13.606 -0.343) 18.788 10.132 ( -16.731 21.131 -3.690) 27.204 10.771 ( 1.182 -0.334 3.462) 3.674 10.888 ( -3.016 2.178 -1.608) 4.053 14.038 ( 2.473 -5.621 1.726) 6.379 14.116 ( 5.039 -10.388 -1.598) 11.656 ======================= Grid point 341 (57/90) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.731 ( 1.076 1.864 1.442) 2.591 1.814 ( -1.643 -2.847 -2.170) 3.938 2.818 ( 4.579 7.931 2.297) 9.441 2.891 ( 6.707 11.616 -1.011) 13.451 3.083 ( 3.100 5.370 3.308) 7.028 3.282 ( -1.718 -2.975 -5.298) 6.314 3.769 ( 1.875 3.247 0.875) 3.851 3.786 ( 4.639 8.034 -0.127) 9.278 4.036 ( 10.015 17.347 2.707) 20.213 4.148 ( 6.514 11.283 -2.070) 13.192 5.391 ( 2.568 4.448 0.596) 5.171 5.419 ( 2.269 3.929 -0.586) 4.575 7.680 ( 4.093 7.089 2.672) 8.611 7.807 ( 5.461 9.459 -2.695) 11.250 8.752 ( 3.241 5.614 1.974) 6.776 8.887 ( 3.928 6.804 -3.932) 8.786 9.319 ( -3.458 -5.990 6.166) 9.266 9.570 ( -8.401 -14.551 -3.375) 17.138 10.329 ( 3.138 5.435 -3.718) 7.294 10.428 ( 3.164 5.480 -4.326) 7.665 10.695 ( -0.548 -0.950 11.614) 11.665 11.012 ( -3.687 -6.387 -4.480) 8.629 14.016 ( -2.300 -3.983 1.039) 4.715 14.062 ( -3.887 -6.732 -0.930) 7.829 ======================= Grid point 342 (58/90) ======================= q-point: ( 0.31 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 512 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.746 ( -1.021 0.489 0.604) 1.283 1.780 ( 0.993 -1.788 -0.862) 2.220 2.903 ( -0.309 3.181 3.490) 4.732 3.069 ( -0.384 10.440 -3.449) 11.002 3.220 ( 1.914 9.670 0.258) 9.861 3.243 ( -0.755 1.297 -0.897) 1.748 3.782 ( 1.701 -4.303 2.241) 5.141 3.864 ( 2.951 -3.198 -1.346) 4.554 4.366 ( 1.648 23.085 0.682) 23.154 4.400 ( 0.621 20.819 -0.723) 20.841 5.423 ( 2.528 -5.591 0.370) 6.147 5.440 ( 2.220 -6.046 -0.359) 6.451 7.890 ( 10.047 6.014 2.871) 12.056 8.027 ( 6.352 10.045 -2.979) 12.253 8.780 ( -2.892 -0.428 1.492) 3.282 8.915 ( -4.468 0.410 -4.937) 6.671 9.241 ( 2.976 -7.476 3.701) 8.857 9.321 ( -2.878 -11.595 2.121) 12.134 10.343 ( -7.311 7.903 -1.178) 10.830 10.485 ( -3.154 7.347 -7.102) 10.695 10.764 ( 1.827 6.043 7.526) 9.823 10.938 ( -1.151 -0.032 -1.493) 1.886 13.959 ( 0.767 -7.846 0.078) 7.883 13.962 ( 0.393 -3.404 -0.073) 3.428 ======================= Grid point 343 (59/90) ======================= q-point: ( 0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.735 ( -0.313 0.542 1.014) 1.191 1.785 ( 0.976 -1.690 -1.123) 2.252 2.912 ( -1.103 1.911 3.464) 4.107 3.105 ( -3.176 5.502 -5.544) 8.432 3.257 ( -3.764 6.519 1.941) 7.774 3.298 ( -5.561 9.632 -0.483) 11.132 3.770 ( 4.233 -7.331 2.530) 8.836 3.868 ( 4.089 -7.082 -1.739) 8.360 4.511 ( -12.496 21.643 0.257) 24.993 4.524 ( -12.117 20.987 -0.292) 24.236 5.407 ( 5.904 -10.227 0.241) 11.811 5.418 ( 6.054 -10.486 -0.221) 12.110 8.048 ( 1.207 -2.091 2.291) 3.328 8.157 ( -3.104 5.376 -2.499) 6.692 8.715 ( -1.333 2.309 1.771) 3.201 8.847 ( -0.172 0.298 -5.323) 5.334 9.235 ( 5.200 -9.006 4.338) 11.268 9.245 ( 5.075 -8.790 2.144) 10.374 10.311 ( -6.592 11.417 0.060) 13.184 10.489 ( -5.151 8.923 -9.062) 13.721 10.814 ( -3.436 5.951 6.738) 9.624 10.936 ( -1.182 2.047 -0.408) 2.399 13.926 ( 4.257 -7.374 0.505) 8.529 13.950 ( 1.630 -2.824 -0.530) 3.303 ======================= Grid point 359 (60/90) ======================= q-point: ( 0.31 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 272 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.749 ( -0.133 -0.230 0.151) 0.306 1.758 ( -0.170 -0.294 -0.228) 0.409 2.927 ( 0.098 0.169 3.640) 3.645 3.137 ( -0.121 -0.210 -6.089) 6.094 3.396 ( 5.347 9.261 1.907) 10.862 3.427 ( 4.708 8.155 -0.144) 9.417 3.655 ( -4.103 -7.107 2.731) 8.649 3.762 ( -2.920 -5.057 -1.904) 6.142 4.806 ( 10.390 17.996 0.098) 20.781 4.813 ( 9.973 17.273 -0.198) 19.946 5.233 ( -6.680 -11.571 0.191) 13.362 5.240 ( -6.955 -12.047 -0.116) 13.911 8.024 ( 2.923 5.063 4.114) 7.149 8.222 ( 3.946 6.834 -4.318) 8.996 8.762 ( -0.053 -0.091 -1.483) 1.487 8.850 ( -3.113 -5.392 -6.470) 8.979 9.122 ( -1.711 -2.964 5.075) 6.121 9.136 ( -3.009 -5.212 6.051) 8.534 10.457 ( 1.822 3.156 -2.162) 4.237 10.526 ( -0.364 -0.631 -4.869) 4.923 10.924 ( 3.084 5.342 2.585) 6.688 10.952 ( 0.566 0.980 1.434) 1.827 13.844 ( -1.716 -2.973 1.679) 3.821 13.921 ( -0.480 -0.832 -1.602) 1.868 ======================= Grid point 542 (61/90) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.645 ( 0.000 -0.000 -16.243) 16.243 0.645 ( -0.000 0.000 -16.243) 16.243 0.645 ( 0.000 0.000 16.243) 16.243 0.645 ( 0.000 -0.000 16.243) 16.243 1.636 ( 0.000 0.000 -41.985) 41.985 1.636 ( 0.000 0.000 41.985) 41.985 1.644 ( 0.000 -0.000 -6.406) 6.406 1.644 ( 0.000 -0.000 -6.406) 6.406 1.644 ( 0.000 -0.000 6.406) 6.406 1.644 ( 0.000 0.000 6.406) 6.406 4.108 ( 0.000 0.000 -18.526) 18.526 4.108 ( 0.000 -0.000 18.526) 18.526 6.571 ( -0.000 -0.000 -0.895) 0.895 6.571 ( -0.000 0.000 -0.895) 0.895 6.571 ( 0.000 0.000 0.895) 0.895 6.571 ( -0.000 0.000 0.895) 0.895 10.547 ( 0.000 0.000 -0.605) 0.605 10.547 ( 0.000 0.000 -0.605) 0.605 10.547 ( -0.000 -0.000 0.605) 0.605 10.547 ( 0.000 0.000 0.605) 0.605 13.922 ( -0.000 -0.000 -0.935) 0.935 13.922 ( 0.000 0.000 0.935) 0.935 14.006 ( 0.000 -0.000 -0.084) 0.084 14.006 ( 0.000 -0.000 0.084) 0.084 ======================= Grid point 544 (62/90) ======================= q-point: ( 0.06 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.896 ( 17.151 9.902 -12.041) 23.177 0.896 ( 17.151 9.902 12.041) 23.177 1.133 ( 25.876 14.939 -12.008) 32.201 1.133 ( 25.876 14.939 12.008) 32.201 1.700 ( 7.992 4.614 -36.690) 37.833 1.700 ( 7.992 4.614 36.690) 37.833 1.711 ( 5.642 3.258 -6.188) 8.986 1.711 ( 5.642 3.258 6.188) 8.986 1.876 ( 18.701 10.797 -6.120) 22.445 1.876 ( 18.701 10.797 6.120) 22.445 3.775 ( -15.221 -8.788 -7.806) 19.231 3.775 ( -15.221 -8.788 7.806) 19.231 6.661 ( 7.316 4.224 -0.558) 8.466 6.661 ( 7.316 4.224 0.558) 8.466 7.595 ( 57.619 33.267 -21.192) 69.826 7.595 ( 57.619 33.267 21.192) 69.826 10.268 ( -19.543 -11.283 -1.475) 22.614 10.268 ( -19.543 -11.283 1.475) 22.614 10.509 ( -3.136 -1.810 -0.565) 3.665 10.509 ( -3.136 -1.810 0.565) 3.665 13.703 ( -19.931 -11.507 -5.747) 23.721 13.703 ( -19.931 -11.507 5.747) 23.721 14.033 ( 5.350 3.089 -4.082) 7.405 14.033 ( 5.350 3.089 4.082) 7.405 ======================= Grid point 546 (63/90) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 209 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.312 ( 16.262 9.389 -7.687) 20.291 1.312 ( 16.262 9.389 7.687) 20.291 1.476 ( 6.057 3.497 -24.456) 25.437 1.476 ( 6.057 3.497 24.456) 25.437 1.912 ( 11.137 6.430 -4.934) 13.774 1.912 ( 11.137 6.430 4.934) 13.774 2.108 ( 22.092 12.755 -10.670) 27.651 2.108 ( 22.092 12.755 10.670) 27.651 2.510 ( 32.508 18.768 -2.453) 37.617 2.510 ( 32.508 18.768 2.453) 37.617 3.552 ( -3.979 -2.297 -6.818) 8.222 3.552 ( -3.979 -2.297 6.818) 8.222 6.900 ( 12.212 7.051 -0.294) 14.104 6.900 ( 12.212 7.051 0.294) 14.104 8.499 ( 12.060 6.963 -1.027) 13.963 8.499 ( 12.060 6.963 1.027) 13.963 9.906 ( -4.681 -2.702 -21.843) 22.502 9.906 ( -4.681 -2.702 21.843) 22.502 10.408 ( -5.092 -2.940 -0.389) 5.893 10.408 ( -5.092 -2.940 0.389) 5.893 13.123 ( -27.160 -15.681 -10.327) 33.018 13.123 ( -27.160 -15.681 10.327) 33.018 14.187 ( 6.911 3.990 -9.267) 12.230 14.187 ( 6.911 3.990 9.267) 12.230 ======================= Grid point 548 (64/90) ======================= q-point: ( 0.19 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.591 ( 4.555 2.630 -22.778) 23.378 1.591 ( 4.555 2.630 22.778) 23.378 1.645 ( 11.906 6.874 -3.927) 14.298 1.645 ( 11.906 6.874 3.927) 14.298 2.220 ( 13.956 8.057 -2.576) 16.319 2.220 ( 13.956 8.057 2.576) 16.319 2.604 ( 18.575 10.724 -0.724) 21.460 2.604 ( 18.575 10.724 0.724) 21.460 3.214 ( 20.238 11.684 -6.153) 24.165 3.214 ( 20.238 11.684 6.153) 24.165 3.645 ( 16.558 9.560 -1.678) 19.193 3.645 ( 16.558 9.560 1.678) 19.193 7.211 ( 13.363 7.715 -1.242) 15.480 7.211 ( 13.363 7.715 1.242) 15.480 8.343 ( -15.869 -9.162 -11.772) 21.780 8.343 ( -15.869 -9.162 11.772) 21.780 9.987 ( 5.060 2.921 -30.623) 31.175 9.987 ( 5.060 2.921 30.623) 31.175 10.282 ( -5.182 -2.992 -0.075) 5.984 10.282 ( -5.182 -2.992 0.075) 5.984 12.460 ( -27.868 -16.090 -11.984) 34.339 12.460 ( -27.868 -16.090 11.984) 34.339 14.345 ( 6.108 3.526 -9.974) 12.215 14.345 ( 6.108 3.526 9.974) 12.215 ======================= Grid point 550 (65/90) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 209 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.695 ( 3.922 2.264 -17.597) 18.170 1.695 ( 3.922 2.264 17.597) 18.170 1.894 ( 9.281 5.358 -1.601) 10.836 1.894 ( 9.281 5.358 1.601) 10.836 2.544 ( 12.826 7.405 -1.054) 14.847 2.544 ( 12.826 7.405 1.054) 14.847 2.955 ( 10.725 6.192 -9.105) 15.371 2.955 ( 10.725 6.192 9.105) 15.371 3.510 ( 10.683 6.168 -1.761) 12.461 3.510 ( 10.683 6.168 1.761) 12.461 4.261 ( 28.259 16.315 -1.924) 32.688 4.261 ( 28.259 16.315 1.924) 32.688 7.516 ( 12.137 7.007 -1.897) 14.143 7.516 ( 12.137 7.007 1.897) 14.143 7.997 ( -11.014 -6.359 -8.063) 15.058 7.997 ( -11.014 -6.359 8.063) 15.058 10.014 ( -2.916 -1.683 -27.056) 27.265 10.014 ( -2.916 -1.683 27.056) 27.265 10.169 ( -4.307 -2.486 -0.927) 5.059 10.169 ( -4.307 -2.486 0.927) 5.059 11.829 ( -24.528 -14.161 -12.328) 30.889 11.829 ( -24.528 -14.161 12.328) 30.889 14.464 ( 3.687 2.129 -8.106) 9.156 14.464 ( 3.687 2.129 8.106) 9.156 ======================= Grid point 552 (66/90) ======================= q-point: ( 0.31 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.768 ( 2.109 1.218 -11.884) 12.131 1.768 ( 2.109 1.218 11.884) 12.131 2.091 ( 7.288 4.208 -0.517) 8.432 2.091 ( 7.288 4.208 0.517) 8.432 2.817 ( 10.032 5.792 -0.458) 11.593 2.817 ( 10.032 5.792 0.458) 11.593 3.137 ( 5.120 2.956 -12.226) 13.581 3.137 ( 5.120 2.956 12.226) 13.581 3.772 ( 10.536 6.083 -4.072) 12.830 3.772 ( 10.536 6.083 4.072) 12.830 4.868 ( 22.197 12.815 -1.011) 25.650 4.868 ( 22.197 12.815 1.011) 25.650 7.793 ( 11.371 6.565 -2.298) 13.330 7.793 ( 11.371 6.565 2.298) 13.330 7.872 ( 0.800 0.462 -6.287) 6.355 7.872 ( 0.800 0.462 6.287) 6.355 9.869 ( -8.657 -4.998 -21.390) 23.611 9.869 ( -8.657 -4.998 21.390) 23.611 10.068 ( -4.504 -2.601 -1.952) 5.555 10.068 ( -4.504 -2.601 1.952) 5.555 11.319 ( -18.049 -10.420 -10.275) 23.236 11.319 ( -18.049 -10.420 10.275) 23.236 14.513 ( 0.428 0.247 -6.464) 6.483 14.513 ( 0.428 0.247 6.464) 6.483 ======================= Grid point 554 (67/90) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 209 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.799 ( 0.732 0.422 -6.963) 7.014 1.799 ( 0.732 0.422 6.963) 7.014 2.239 ( 5.123 2.958 -0.358) 5.927 2.239 ( 5.123 2.958 0.358) 5.927 3.018 ( 6.811 3.932 -0.261) 7.869 3.018 ( 6.811 3.932 0.261) 7.869 3.208 ( 0.958 0.553 -8.967) 9.035 3.208 ( 0.958 0.553 8.967) 9.035 3.988 ( 7.469 4.312 -3.971) 9.494 3.988 ( 7.469 4.312 3.971) 9.494 5.310 ( 15.044 8.686 -0.045) 17.371 5.310 ( 15.044 8.686 0.045) 17.371 8.017 ( 10.336 5.967 -8.406) 14.598 8.017 ( 10.336 5.967 8.406) 14.598 8.064 ( 11.319 6.535 -2.761) 13.359 8.064 ( 11.319 6.535 2.761) 13.359 9.629 ( -10.979 -6.339 -11.567) 17.162 9.629 ( -10.979 -6.339 11.567) 17.162 9.944 ( -5.945 -3.432 -2.703) 7.377 9.944 ( -5.945 -3.432 2.703) 7.377 10.977 ( -10.751 -6.207 -4.971) 13.372 10.977 ( -10.751 -6.207 4.971) 13.372 14.491 ( -1.986 -1.146 -6.045) 6.465 14.491 ( -1.986 -1.146 6.045) 6.465 ======================= Grid point 556 (68/90) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.810 ( 0.226 0.131 -5.104) 5.111 1.810 ( 0.226 0.131 5.104) 5.111 2.332 ( 2.658 1.535 -0.535) 3.115 2.332 ( 2.658 1.535 0.535) 3.115 3.140 ( 3.452 1.993 -0.204) 3.991 3.140 ( 3.452 1.993 0.204) 3.991 3.199 ( -1.124 -0.649 -5.440) 5.593 3.199 ( -1.124 -0.649 5.440) 5.593 4.124 ( 3.924 2.265 -2.471) 5.161 4.124 ( 3.924 2.265 2.471) 5.161 5.585 ( 7.969 4.601 -0.944) 9.250 5.585 ( 7.969 4.601 0.944) 9.250 8.294 ( 11.206 6.470 -14.272) 19.264 8.294 ( 11.206 6.470 14.272) 19.264 8.311 ( 8.645 4.991 -3.367) 10.535 8.311 ( 8.645 4.991 3.367) 10.535 9.377 ( -9.397 -5.425 -1.328) 10.932 9.377 ( -9.397 -5.425 1.328) 10.932 9.799 ( -5.608 -3.238 -2.932) 7.109 9.799 ( -5.608 -3.238 2.932) 7.109 10.796 ( -4.762 -2.749 -1.039) 5.596 10.796 ( -4.762 -2.749 1.039) 5.596 14.438 ( -2.081 -1.201 -6.422) 6.856 14.438 ( -2.081 -1.201 6.422) 6.856 ======================= Grid point 558 (69/90) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.812 ( 0.000 0.000 -5.291) 5.291 1.812 ( 0.000 0.000 5.291) 5.291 2.364 ( 0.000 0.000 -0.597) 0.597 2.364 ( 0.000 0.000 0.597) 0.597 3.181 ( 0.000 0.000 -0.193) 0.193 3.181 ( 0.000 0.000 0.193) 0.193 3.182 ( 0.000 0.000 -4.143) 4.143 3.182 ( 0.000 0.000 4.143) 4.143 4.171 ( 0.000 0.000 -1.799) 1.799 4.171 ( 0.000 0.000 1.799) 1.799 5.681 ( 0.000 0.000 -1.374) 1.374 5.681 ( 0.000 0.000 1.374) 1.374 8.424 ( 0.000 0.000 -3.716) 3.716 8.424 ( 0.000 0.000 3.716) 3.716 8.451 ( 0.000 0.000 -19.788) 19.788 8.451 ( 0.000 0.000 19.788) 19.788 9.246 ( 0.000 0.000 -6.790) 6.790 9.246 ( -0.000 -0.000 6.790) 6.790 9.722 ( 0.000 0.000 -2.876) 2.876 9.722 ( 0.000 0.000 2.876) 2.876 10.741 ( 0.000 0.000 -3.074) 3.074 10.741 ( 0.000 0.000 3.074) 3.074 14.410 ( 0.000 0.000 -6.700) 6.700 14.410 ( 0.000 0.000 6.700) 6.700 ======================= Grid point 578 (70/90) ======================= q-point: ( 0.06 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.216 ( 10.414 18.038 -8.641) 22.550 1.216 ( 10.414 18.038 8.641) 22.550 1.427 ( 5.048 8.744 -22.196) 24.385 1.427 ( 5.048 8.744 22.196) 24.385 1.855 ( 6.105 10.574 -5.353) 13.332 1.855 ( 6.105 10.574 5.353) 13.332 1.966 ( 12.075 20.915 -16.575) 29.291 1.966 ( 12.075 20.915 16.575) 29.291 2.301 ( 17.168 29.735 -3.208) 34.485 2.301 ( 17.168 29.735 3.208) 34.485 3.585 ( -3.945 -6.833 -6.859) 10.454 3.585 ( -3.945 -6.833 6.859) 10.454 6.835 ( 7.067 12.240 -0.121) 14.134 6.835 ( 7.067 12.240 0.121) 14.134 8.372 ( 15.791 27.351 -9.437) 32.962 8.372 ( 15.791 27.351 9.437) 32.962 9.951 ( -7.548 -13.073 -13.547) 20.283 9.951 ( -7.548 -13.073 13.547) 20.283 10.443 ( -2.513 -4.353 -0.579) 5.060 10.443 ( -2.513 -4.353 0.579) 5.060 13.296 ( -14.898 -25.805 -9.480) 31.269 13.296 ( -14.898 -25.805 9.480) 31.269 14.139 ( 3.722 6.447 -8.234) 11.101 14.139 ( 3.722 6.447 8.234) 11.101 ======================= Grid point 580 (71/90) ======================= q-point: ( 0.12 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.545 ( 4.747 5.570 -18.912) 20.279 1.545 ( 4.747 5.570 18.912) 20.279 1.567 ( 8.303 11.674 -5.098) 15.206 1.567 ( 8.303 11.674 5.098) 15.206 2.133 ( 9.781 14.461 -3.266) 17.761 2.133 ( 9.781 14.461 3.266) 17.761 2.429 ( 15.689 17.020 -3.158) 23.363 2.429 ( 15.689 17.020 3.158) 23.363 2.987 ( 22.787 24.625 -3.377) 33.720 2.987 ( 22.787 24.625 3.377) 33.720 3.549 ( 4.103 4.188 -4.671) 7.496 3.549 ( 4.103 4.188 4.671) 7.496 7.136 ( 9.767 15.324 -1.224) 18.213 7.136 ( 9.767 15.324 1.224) 18.213 8.467 ( -9.377 -10.638 -11.551) 18.290 8.467 ( -9.377 -10.638 11.551) 18.290 9.903 ( 4.958 2.049 -28.878) 29.373 9.903 ( 4.958 2.049 28.878) 29.373 10.342 ( -4.073 -3.131 -1.243) 5.286 10.342 ( -4.073 -3.131 1.243) 5.286 12.708 ( -21.380 -23.411 -11.538) 33.739 12.708 ( -21.380 -23.411 11.538) 33.739 14.275 ( 5.031 4.079 -9.989) 11.904 14.275 ( 5.031 4.079 9.989) 11.904 ======================= Grid point 582 (72/90) ======================= q-point: ( 0.19 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.651 ( 3.812 3.114 -19.614) 20.222 1.651 ( 3.812 3.114 19.614) 20.222 1.838 ( 7.258 11.321 -2.468) 13.672 1.838 ( 7.258 11.321 2.468) 13.672 2.466 ( 9.688 15.222 -1.428) 18.100 2.466 ( 9.688 15.222 1.428) 18.100 2.827 ( 12.219 10.167 -5.329) 16.765 2.827 ( 12.219 10.167 5.329) 16.765 3.405 ( 9.012 7.696 -5.201) 12.942 3.405 ( 9.012 7.696 5.201) 12.942 3.973 ( 24.363 20.865 -2.149) 32.148 3.973 ( 24.363 20.865 2.149) 32.148 7.468 ( 8.353 16.493 -2.211) 18.620 7.468 ( 8.353 16.493 2.211) 18.620 8.111 ( -12.162 -12.411 -9.723) 19.912 8.111 ( -12.162 -12.411 9.723) 19.912 9.981 ( 2.287 -2.816 -24.003) 24.276 9.981 ( 2.287 -2.816 24.003) 24.276 10.240 ( -4.716 -1.624 -3.231) 5.943 10.240 ( -4.716 -1.624 3.231) 5.943 12.088 ( -22.604 -19.215 -12.420) 32.162 12.088 ( -22.604 -19.215 12.420) 32.162 14.391 ( 4.963 0.481 -8.627) 9.965 14.391 ( 4.963 0.481 8.627) 9.965 ======================= Grid point 584 (73/90) ======================= q-point: ( 0.25 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.737 ( 2.779 1.722 -14.197) 14.569 1.737 ( 2.779 1.722 14.197) 14.569 2.061 ( 5.165 10.625 -1.038) 11.859 2.061 ( 5.165 10.625 1.038) 11.859 2.774 ( 7.356 14.560 -0.526) 16.321 2.774 ( 7.356 14.560 0.526) 16.321 3.066 ( 6.776 4.507 -11.938) 14.448 3.066 ( 6.776 4.507 11.938) 14.448 3.650 ( 10.203 7.061 -2.477) 12.653 3.650 ( 10.203 7.061 2.477) 12.653 4.614 ( 23.076 17.497 -1.525) 28.999 4.614 ( 23.076 17.497 1.525) 28.999 7.745 ( 5.031 9.829 -1.738) 11.178 7.745 ( 5.031 9.829 1.738) 11.178 7.888 ( -2.258 0.880 -5.209) 5.745 7.888 ( -2.258 0.880 5.209) 5.745 9.922 ( -3.803 -5.727 -20.430) 21.556 9.922 ( -3.803 -5.727 20.430) 21.556 10.137 ( -4.944 -1.410 -2.811) 5.859 10.137 ( -4.944 -1.410 2.811) 5.859 11.535 ( -19.549 -14.003 -11.899) 26.830 11.535 ( -19.549 -14.003 11.899) 26.830 14.455 ( 3.662 -3.224 -6.661) 8.257 14.455 ( 3.662 -3.224 6.661) 8.257 ======================= Grid point 586 (74/90) ======================= q-point: ( 0.31 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.784 ( 1.366 0.364 -8.763) 8.876 1.784 ( 1.366 0.364 8.763) 8.876 2.239 ( 2.800 9.941 -0.410) 10.336 2.239 ( 2.800 9.941 0.410) 10.336 3.021 ( 3.826 13.745 -0.315) 14.271 3.021 ( 3.826 13.745 0.315) 14.271 3.183 ( 3.019 1.540 -10.828) 11.345 3.183 ( 3.019 1.540 10.828) 11.345 3.885 ( 8.802 4.644 -4.455) 10.903 3.885 ( 8.802 4.644 4.455) 10.903 5.125 ( 17.109 11.869 -0.703) 20.834 5.125 ( 17.109 11.869 0.703) 20.834 7.848 ( 8.974 -0.906 -4.242) 9.967 7.848 ( 8.974 -0.906 4.242) 9.967 8.074 ( 4.425 17.988 -1.133) 18.558 8.074 ( 4.425 17.988 1.133) 18.558 9.741 ( -8.592 -6.550 -15.210) 18.657 9.741 ( -8.592 -6.550 15.210) 18.657 10.028 ( -6.230 -1.355 -2.531) 6.860 10.028 ( -6.230 -1.355 2.531) 6.860 11.121 ( -13.516 -8.590 -8.337) 18.055 11.121 ( -13.516 -8.590 8.337) 18.055 14.455 ( 1.765 -5.692 -5.702) 8.248 14.455 ( 1.765 -5.692 5.702) 8.248 ======================= Grid point 588 (75/90) ======================= q-point: ( 0.38 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.801 ( 0.648 -0.276 -5.226) 5.273 1.801 ( 0.648 -0.276 5.226) 5.273 2.363 ( 0.211 8.861 -0.357) 8.870 2.363 ( 0.211 8.861 0.357) 8.870 3.177 ( 0.262 6.429 -2.695) 6.976 3.177 ( 0.262 6.429 2.695) 6.976 3.225 ( -0.686 6.126 -4.308) 7.521 3.225 ( -0.686 6.126 4.308) 7.521 4.052 ( 6.169 1.728 -3.234) 7.176 4.052 ( 6.169 1.728 3.234) 7.176 5.471 ( 10.999 6.673 -0.202) 12.866 5.471 ( 10.999 6.673 0.202) 12.866 8.073 ( 14.377 1.150 -7.358) 16.191 8.073 ( 14.377 1.150 7.358) 16.191 8.339 ( 4.233 17.039 -1.346) 17.608 8.339 ( 4.233 17.039 1.346) 17.608 9.514 ( -9.911 -3.905 -5.414) 11.949 9.514 ( -9.911 -3.905 5.414) 11.949 9.877 ( -7.871 -3.242 -2.374) 8.837 9.877 ( -7.871 -3.242 2.374) 8.837 10.875 ( -7.351 -3.640 -2.657) 8.622 10.875 ( -7.351 -3.640 2.657) 8.622 14.412 ( 0.691 -6.224 -5.796) 8.533 14.412 ( 0.691 -6.224 5.796) 8.533 ======================= Grid point 590 (76/90) ======================= q-point: ( 0.44 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.806 ( 0.414 -0.487 -4.879) 4.921 1.806 ( 0.414 -0.487 4.879) 4.921 2.427 ( -2.490 7.441 -0.403) 7.857 2.427 ( -2.490 7.441 0.403) 7.857 3.179 ( -0.404 -0.686 -4.294) 4.367 3.179 ( -0.404 -0.686 4.294) 4.367 3.290 ( -4.563 11.881 -0.214) 12.729 3.290 ( -4.563 11.881 0.214) 12.729 4.139 ( 3.014 -0.912 -1.972) 3.716 4.139 ( 3.014 -0.912 1.972) 3.716 5.652 ( 4.213 1.733 -0.902) 4.644 5.652 ( 4.213 1.733 0.902) 4.644 8.308 ( 9.632 -1.568 -12.325) 15.721 8.308 ( 9.632 -1.568 12.325) 15.721 8.531 ( -0.199 10.788 -5.157) 11.959 8.531 ( -0.199 10.788 5.157) 11.959 9.349 ( -7.744 4.501 -4.171) 9.881 9.349 ( -7.744 4.501 4.171) 9.881 9.718 ( -3.365 -4.929 -2.236) 6.373 9.718 ( -3.365 -4.929 2.236) 6.373 10.769 ( -2.821 0.134 -1.563) 3.228 10.769 ( -2.821 0.134 1.563) 3.228 14.369 ( 1.555 -5.194 -6.198) 8.235 14.369 ( 1.555 -5.194 6.198) 8.235 ======================= Grid point 612 (77/90) ======================= q-point: ( 0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 209 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.632 ( 2.432 4.213 -20.292) 20.867 1.632 ( 2.432 4.213 20.292) 20.867 1.838 ( 7.485 12.965 -2.798) 15.230 1.838 ( 7.485 12.965 2.798) 15.230 2.468 ( 9.866 17.089 -1.484) 19.789 2.468 ( 9.866 17.089 1.484) 19.789 2.764 ( 8.428 14.597 -3.739) 17.265 2.764 ( 8.428 14.597 3.739) 17.265 3.360 ( 6.350 10.999 -6.241) 14.151 3.360 ( 6.350 10.999 6.241) 14.151 3.858 ( 14.812 25.656 -1.888) 29.685 3.858 ( 14.812 25.656 1.888) 29.685 7.491 ( 10.322 17.879 -2.701) 20.820 7.491 ( 10.322 17.879 2.701) 20.820 8.159 ( -9.393 -16.269 -10.569) 21.555 8.159 ( -9.393 -16.269 10.569) 21.555 9.936 ( 0.246 0.426 -22.645) 22.651 9.936 ( 0.246 0.426 22.645) 22.651 10.276 ( -2.082 -3.606 -4.168) 5.891 10.276 ( -2.082 -3.606 4.168) 5.891 12.198 ( -14.615 -25.314 -12.402) 31.752 12.198 ( -14.615 -25.314 12.402) 31.752 14.341 ( 1.218 2.110 -8.565) 8.905 14.341 ( 1.218 2.110 8.565) 8.905 ======================= Grid point 614 (78/90) ======================= q-point: ( 0.19 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.712 ( 2.328 2.627 -15.392) 15.787 1.712 ( 2.328 2.627 15.392) 15.787 2.094 ( 5.989 13.188 -1.625) 14.575 2.094 ( 5.989 13.188 1.625) 14.575 2.810 ( 8.307 17.254 -0.305) 19.152 2.810 ( 8.307 17.254 0.305) 19.152 3.007 ( 6.136 7.412 -10.223) 14.039 3.007 ( 6.136 7.412 10.223) 14.039 3.570 ( 7.390 8.599 -0.574) 11.353 3.570 ( 7.390 8.599 0.574) 11.353 4.438 ( 19.064 23.185 -1.940) 30.079 4.438 ( 19.064 23.185 1.940) 30.079 7.755 ( -0.056 0.066 -0.481) 0.489 7.755 ( -0.056 0.066 0.481) 0.489 7.962 ( 1.501 8.858 -3.012) 9.475 7.962 ( 1.501 8.858 3.012) 9.475 9.916 ( -1.281 -3.066 -18.299) 18.598 9.916 ( -1.281 -3.066 18.299) 18.598 10.190 ( -3.240 -3.038 -3.877) 5.896 10.190 ( -3.240 -3.038 3.877) 5.896 11.692 ( -15.970 -18.830 -12.753) 27.789 11.692 ( -15.970 -18.830 12.753) 27.789 14.361 ( 1.711 -3.182 -6.342) 7.299 14.361 ( 1.711 -3.182 6.342) 7.299 ======================= Grid point 616 (79/90) ======================= q-point: ( 0.25 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 386 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.764 ( 1.429 0.811 -10.096) 10.229 1.764 ( 1.429 0.811 10.096) 10.229 2.316 ( 3.234 13.696 -0.868) 14.099 2.316 ( 3.234 13.696 0.868) 14.099 3.104 ( 5.405 11.963 -5.741) 14.328 3.104 ( 5.405 11.963 5.741) 14.328 3.156 ( 3.519 9.107 -6.391) 11.668 3.156 ( 3.519 9.107 6.391) 11.668 3.788 ( 7.757 6.163 -4.384) 10.834 3.788 ( 7.757 6.163 4.384) 10.834 4.962 ( 16.463 15.856 -1.309) 22.894 4.962 ( 16.463 15.856 1.309) 22.894 7.699 ( 3.760 -4.759 -1.770) 6.319 7.699 ( 3.760 -4.759 1.770) 6.319 8.218 ( 3.771 20.520 -1.994) 20.959 8.218 ( 3.771 20.520 1.994) 20.959 9.804 ( -5.958 -6.020 -16.564) 18.604 9.804 ( -5.958 -6.020 16.564) 18.604 10.119 ( -3.649 0.703 -3.244) 4.933 10.119 ( -3.649 0.703 3.244) 4.933 11.263 ( -13.654 -12.315 -11.303) 21.584 11.263 ( -13.654 -12.315 11.303) 21.584 14.341 ( 2.263 -7.310 -4.875) 9.073 14.341 ( 2.263 -7.310 4.875) 9.073 ======================= Grid point 618 (80/90) ======================= q-point: ( 0.31 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.784 ( 0.753 -0.282 -5.591) 5.648 1.784 ( 0.753 -0.282 5.591) 5.648 2.485 ( -0.110 13.524 -0.429) 13.531 2.485 ( -0.110 13.524 0.429) 13.531 3.185 ( 0.969 -0.013 -8.284) 8.341 3.185 ( 0.969 -0.013 8.284) 8.341 3.382 ( 0.997 19.358 -0.702) 19.396 3.382 ( 0.997 19.358 0.702) 19.396 3.958 ( 6.107 2.432 -4.235) 7.819 3.958 ( 6.107 2.432 4.235) 7.819 5.342 ( 11.925 8.713 -0.698) 14.785 5.342 ( 11.925 8.713 0.698) 14.785 7.825 ( 12.619 -0.769 -2.343) 12.858 7.825 ( 12.619 -0.769 2.343) 12.858 8.478 ( 2.334 18.808 -1.739) 19.032 8.478 ( 2.334 18.808 1.739) 19.032 9.615 ( -6.974 -5.893 -9.955) 13.507 9.615 ( -6.974 -5.893 9.955) 13.507 10.032 ( -9.189 2.783 -3.177) 10.113 10.032 ( -9.189 2.783 3.177) 10.113 10.968 ( -8.398 -6.153 -6.981) 12.534 10.968 ( -8.398 -6.153 6.981) 12.534 14.298 ( 2.532 -9.015 -4.490) 10.385 14.298 ( 2.532 -9.015 4.490) 10.385 ======================= Grid point 620 (81/90) ======================= q-point: ( 0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 386 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.790 ( 0.564 -0.700 -3.897) 3.999 1.790 ( 0.564 -0.700 3.897) 3.999 2.588 ( -3.384 12.480 -0.240) 12.933 2.588 ( -3.384 12.480 0.240) 12.933 3.179 ( -0.453 -0.929 -5.025) 5.130 3.179 ( -0.453 -0.929 5.025) 5.130 3.552 ( -4.847 19.906 -0.447) 20.492 3.552 ( -4.847 19.906 0.447) 20.492 4.056 ( 4.322 -1.198 -2.597) 5.183 4.056 ( 4.322 -1.198 2.597) 5.183 5.571 ( 7.190 2.614 -0.077) 7.651 5.571 ( 7.190 2.614 0.077) 7.651 8.076 ( 14.081 -0.470 -5.722) 15.207 8.076 ( 14.081 -0.470 5.722) 15.207 8.658 ( -0.691 11.040 -1.720) 11.194 8.658 ( -0.691 11.040 1.720) 11.194 9.494 ( -1.840 0.939 -1.696) 2.672 9.494 ( -1.840 0.939 1.696) 2.672 9.842 ( -14.460 2.340 -1.730) 14.750 9.842 ( -14.460 2.340 1.730) 14.750 10.829 ( -3.817 -0.821 -2.226) 4.494 10.829 ( -3.817 -0.821 2.226) 4.494 14.254 ( 3.011 -8.594 -4.693) 10.244 14.254 ( 3.011 -8.594 4.693) 10.244 ======================= Grid point 622 (82/90) ======================= q-point: ( 0.44 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.791 ( 0.486 -0.842 -4.131) 4.243 1.791 ( 0.486 -0.842 4.131) 4.243 2.622 ( -6.318 10.943 -0.243) 12.639 2.622 ( -6.318 10.943 0.243) 12.639 3.167 ( 0.173 -0.299 -3.775) 3.791 3.167 ( 0.173 -0.299 3.775) 3.791 3.612 ( -10.607 18.372 -0.223) 21.215 3.612 ( -10.607 18.372 0.223) 21.215 4.089 ( 2.138 -3.704 -1.619) 4.573 4.089 ( 2.138 -3.704 1.619) 4.573 5.649 ( 1.234 -2.137 -0.215) 2.477 5.649 ( 1.234 -2.137 0.215) 2.477 8.224 ( 3.646 -6.315 -9.548) 12.013 8.224 ( 3.646 -6.315 9.548) 12.013 8.689 ( -2.647 4.584 -4.427) 6.901 8.689 ( -2.647 4.584 4.427) 6.901 9.567 ( -0.797 1.380 -0.251) 1.614 9.567 ( -0.797 1.380 0.251) 1.614 9.636 ( -6.591 11.415 -1.489) 13.265 9.636 ( -6.591 11.415 1.489) 13.265 10.794 ( -1.139 1.974 -0.403) 2.314 10.794 ( -1.139 1.974 0.403) 2.314 14.236 ( 4.314 -7.473 -4.853) 9.900 14.236 ( 4.314 -7.473 4.853) 9.900 ======================= Grid point 648 (83/90) ======================= q-point: ( 0.19 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.754 ( 0.810 1.403 -10.585) 10.708 1.754 ( 0.810 1.403 10.585) 10.708 2.365 ( 7.395 12.808 -1.204) 14.839 2.365 ( 7.395 12.808 1.204) 14.839 3.093 ( 3.675 6.365 -11.558) 13.697 3.093 ( 3.675 6.365 11.558) 13.697 3.199 ( 8.550 14.809 -0.988) 17.128 3.199 ( 8.550 14.809 0.988) 17.128 3.749 ( 4.861 8.419 -4.199) 10.590 3.749 ( 4.861 8.419 4.199) 10.590 4.892 ( 11.645 20.170 -1.541) 23.341 4.892 ( 11.645 20.170 1.541) 23.341 7.638 ( -2.389 -4.138 -0.592) 4.814 7.638 ( -2.389 -4.138 0.592) 4.814 8.299 ( 9.678 16.763 -2.526) 19.520 8.299 ( 9.678 16.763 2.526) 19.520 9.828 ( -3.756 -6.506 -17.402) 18.954 9.828 ( -3.756 -6.506 17.402) 18.954 10.157 ( 0.474 0.820 -1.513) 1.785 10.157 ( 0.474 0.820 1.513) 1.785 11.326 ( -9.469 -16.401 -12.519) 22.703 11.326 ( -9.469 -16.401 12.519) 22.703 14.274 ( -2.780 -4.816 -4.327) 7.046 14.274 ( -2.780 -4.816 4.327) 7.046 ======================= Grid point 650 (84/90) ======================= q-point: ( 0.25 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.772 ( 0.420 0.035 -5.965) 5.980 1.772 ( 0.420 0.035 5.965) 5.980 2.606 ( 3.722 13.899 -0.961) 14.421 2.606 ( 3.722 13.899 0.961) 14.421 3.162 ( 1.436 0.682 -9.897) 10.024 3.162 ( 1.436 0.682 9.897) 10.024 3.516 ( 6.465 17.882 -0.759) 19.029 3.516 ( 6.465 17.882 0.759) 19.029 3.907 ( 4.341 5.908 -5.110) 8.937 3.907 ( 4.341 5.908 5.110) 8.937 5.246 ( 9.598 11.133 -1.125) 14.742 5.246 ( 9.598 11.133 1.125) 14.742 7.650 ( 5.926 0.697 -1.395) 6.128 7.650 ( 5.926 0.697 1.395) 6.128 8.595 ( 4.928 14.847 -3.106) 15.949 8.595 ( 4.928 14.847 3.106) 15.949 9.652 ( -6.003 -8.820 -12.876) 16.722 9.652 ( -6.003 -8.820 12.876) 16.722 10.200 ( -2.009 6.807 -3.792) 8.047 10.200 ( -2.009 6.807 3.792) 8.047 11.033 ( -7.643 -9.650 -10.606) 16.249 11.033 ( -7.643 -9.650 10.606) 16.249 14.179 ( -0.281 -7.821 -3.122) 8.426 14.179 ( -0.281 -7.821 3.122) 8.426 ======================= Grid point 652 (85/90) ======================= q-point: ( 0.31 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.775 ( 0.336 -0.604 -2.906) 2.987 1.775 ( 0.336 -0.604 2.906) 2.987 2.772 ( -1.103 13.614 -1.214) 13.712 2.772 ( -1.103 13.614 1.214) 13.712 3.176 ( 0.175 -0.219 -5.664) 5.671 3.176 ( 0.175 -0.219 5.664) 5.671 3.773 ( 3.391 14.089 -1.647) 14.585 3.773 ( 3.391 14.089 1.647) 14.585 4.022 ( 0.671 7.663 -3.934) 8.640 4.022 ( 0.671 7.663 3.934) 8.640 5.463 ( 7.120 2.563 -0.717) 7.602 5.463 ( 7.120 2.563 0.717) 7.602 7.842 ( 12.183 3.008 -1.048) 12.592 7.842 ( 12.183 3.008 1.048) 12.592 8.765 ( 0.112 8.146 -2.699) 8.583 8.765 ( 0.112 8.146 2.699) 8.583 9.480 ( -2.396 -7.524 -6.022) 9.930 9.480 ( -2.396 -7.524 6.022) 9.930 10.172 ( -11.150 10.159 -3.454) 15.475 10.172 ( -11.150 10.159 3.454) 15.475 10.875 ( -3.091 -2.537 -6.447) 7.586 10.875 ( -3.091 -2.537 6.447) 7.586 14.110 ( 2.159 -8.619 -2.563) 9.248 14.110 ( 2.159 -8.619 2.563) 9.248 ======================= Grid point 654 (86/90) ======================= q-point: ( 0.38 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.774 ( 0.441 -0.817 -2.771) 2.922 1.774 ( 0.441 -0.817 2.771) 2.922 2.847 ( -4.801 11.526 -1.981) 12.642 2.847 ( -4.801 11.526 1.981) 12.642 3.175 ( -0.781 1.398 -2.625) 3.075 3.175 ( -0.781 1.398 2.625) 3.075 3.913 ( 1.520 4.272 -2.866) 5.364 3.913 ( 1.520 4.272 2.866) 5.364 4.085 ( -6.304 14.193 -1.604) 15.612 4.085 ( -6.304 14.193 1.604) 15.612 5.562 ( 4.855 -3.746 -0.373) 6.144 5.562 ( 4.855 -3.746 0.373) 6.144 8.074 ( 8.832 0.625 -1.793) 9.034 8.074 ( 8.832 0.625 1.793) 9.034 8.764 ( -3.412 0.889 -3.539) 4.996 8.764 ( -3.412 0.889 3.539) 4.996 9.436 ( 4.413 -6.776 -0.816) 8.127 9.436 ( 4.413 -6.776 0.816) 8.127 10.061 ( -14.247 16.232 -3.139) 21.825 10.061 ( -14.247 16.232 3.139) 21.825 10.840 ( -1.556 1.920 -3.443) 4.238 10.840 ( -1.556 1.920 3.443) 4.238 14.078 ( 3.803 -8.104 -2.349) 9.255 14.078 ( 3.803 -8.104 2.349) 9.255 ======================= Grid point 682 (87/90) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 209 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.768 ( -0.179 -0.310 -2.483) 2.509 1.768 ( -0.179 -0.310 2.483) 2.509 2.862 ( 5.847 10.128 -2.095) 11.881 2.862 ( 5.847 10.128 2.095) 11.881 3.171 ( 0.506 0.877 -5.955) 6.040 3.171 ( 0.506 0.877 5.955) 6.040 3.781 ( 3.583 6.205 -0.447) 7.179 3.781 ( 3.583 6.205 0.447) 7.179 4.095 ( 7.817 13.539 -3.337) 15.986 4.095 ( 7.817 13.539 3.337) 15.986 5.405 ( 2.417 4.186 -0.836) 4.905 5.405 ( 2.417 4.186 0.836) 4.905 7.743 ( 4.762 8.248 -3.794) 10.252 7.743 ( 4.762 8.248 3.794) 10.252 8.808 ( 3.324 5.758 -3.999) 7.758 8.808 ( 3.324 5.758 3.999) 7.758 9.459 ( -5.300 -9.179 -7.885) 13.211 9.459 ( -5.300 -9.179 7.885) 13.211 10.340 ( 2.854 4.943 -3.975) 6.956 10.340 ( 2.854 4.943 3.975) 6.956 10.888 ( -2.149 -3.722 -8.794) 9.788 10.888 ( -2.149 -3.722 8.794) 9.788 14.039 ( -3.116 -5.396 -1.392) 6.385 14.039 ( -3.116 -5.396 1.392) 6.385 ======================= Grid point 684 (88/90) ======================= q-point: ( 0.31 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 384 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.762 ( 0.042 -0.576 -1.027) 1.178 1.762 ( 0.042 -0.576 1.027) 1.178 2.986 ( -0.575 5.160 -5.015) 7.219 2.986 ( -0.575 5.160 5.015) 7.219 3.229 ( 0.808 7.132 -0.633) 7.205 3.229 ( 0.808 7.132 0.633) 7.205 3.828 ( 2.277 -3.800 -2.387) 5.032 3.828 ( 2.277 -3.800 2.387) 5.032 4.383 ( 1.144 21.931 -1.000) 21.984 4.383 ( 1.144 21.931 1.000) 21.984 5.431 ( 2.373 -5.812 -0.515) 6.299 5.431 ( 2.373 -5.812 0.515) 6.299 7.958 ( 8.258 7.882 -4.107) 12.132 7.958 ( 8.258 7.882 4.107) 12.132 8.829 ( -3.217 -1.040 -3.837) 5.113 8.829 ( -3.217 -1.040 3.837) 5.113 9.313 ( -0.296 -8.018 -2.948) 8.548 9.313 ( -0.296 -8.018 2.948) 8.548 10.371 ( -5.313 7.193 -4.421) 9.976 10.371 ( -5.313 7.193 4.421) 9.976 10.881 ( 0.256 3.113 -4.791) 5.719 10.881 ( 0.256 3.113 4.791) 5.719 13.961 ( 0.566 -5.638 -0.107) 5.667 13.961 ( 0.566 -5.638 0.107) 5.667 ======================= Grid point 686 (89/90) ======================= q-point: ( 0.38 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 209 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.759 ( 0.322 -0.557 -1.505) 1.636 1.759 ( 0.322 -0.557 1.505) 1.636 2.999 ( -1.659 2.874 -5.585) 6.497 2.999 ( -1.659 2.874 5.585) 6.497 3.284 ( -5.121 8.869 -1.053) 10.295 3.284 ( -5.121 8.869 1.053) 10.295 3.824 ( 4.145 -7.179 -2.904) 8.783 3.824 ( 4.145 -7.179 2.904) 8.783 4.518 ( -12.294 21.293 -0.391) 24.590 4.518 ( -12.294 21.293 0.391) 24.590 5.413 ( 5.973 -10.346 -0.326) 11.951 5.413 ( 5.973 -10.346 0.326) 11.951 8.101 ( -0.954 1.652 -3.213) 3.736 8.101 ( -0.954 1.652 3.213) 3.736 8.763 ( 0.031 -0.054 -3.497) 3.497 8.763 ( 0.031 -0.055 3.497) 3.497 9.275 ( 4.270 -7.395 -0.253) 8.543 9.275 ( 4.270 -7.395 0.253) 8.543 10.353 ( -5.746 9.952 -5.005) 12.534 10.353 ( -5.746 9.952 5.005) 12.534 10.906 ( -2.336 4.047 -3.149) 5.635 10.906 ( -2.336 4.047 3.149) 5.635 13.938 ( 2.933 -5.080 -0.731) 5.911 13.938 ( 2.933 -5.080 0.731) 5.911 ======================= Grid point 718 (90/90) ======================= q-point: ( 0.31 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 5.20e-05 5.20e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 208 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.753 ( -0.136 -0.235 -0.270) 0.383 1.753 ( -0.136 -0.235 0.270) 0.383 3.019 ( 0.035 0.061 -6.064) 6.064 3.019 ( 0.035 0.060 6.064) 6.064 3.420 ( 4.899 8.485 -0.718) 9.824 3.420 ( 4.899 8.485 0.718) 9.824 3.714 ( -3.443 -5.964 -3.196) 7.592 3.714 ( -3.443 -5.964 3.196) 7.592 4.809 ( 10.159 17.596 -0.211) 20.319 4.809 ( 10.159 17.596 0.211) 20.319 5.237 ( -6.794 -11.767 -0.216) 13.589 5.237 ( -6.794 -11.767 0.216) 13.589 8.122 ( 3.480 6.028 -5.908) 9.130 8.122 ( 3.480 6.028 5.908) 9.130 8.766 ( -1.947 -3.372 -2.320) 4.532 8.766 ( -1.947 -3.372 2.320) 4.532 9.187 ( -1.973 -3.418 -0.849) 4.037 9.187 ( -1.973 -3.418 0.849) 4.037 10.451 ( 0.800 1.386 -2.167) 2.694 10.451 ( 0.800 1.386 2.167) 2.694 10.960 ( 1.668 2.888 -0.841) 3.440 10.960 ( 1.668 2.888 0.841) 3.440 13.883 ( -1.080 -1.870 -2.318) 3.168 13.883 ( -1.080 -1.870 2.318) 3.168 =================== 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 1222.225 1222.225 799.248 0.000 0.000 -0.000 3/24576 20.0 263.684 263.684 206.842 0.000 0.000 -0.000 3/24576 30.0 116.457 116.457 82.191 0.000 0.000 -0.000 3/24576 40.0 79.777 79.777 48.644 0.000 0.000 -0.000 3/24576 50.0 62.430 62.430 34.465 0.000 0.000 -0.000 3/24576 60.0 50.979 50.979 26.716 0.000 0.000 -0.000 3/24576 70.0 42.505 42.505 21.802 0.000 0.000 -0.000 3/24576 80.0 36.029 36.029 18.396 0.000 0.000 -0.000 3/24576 90.0 31.011 31.011 15.895 0.000 0.000 -0.000 3/24576 100.0 27.075 27.075 13.986 0.000 0.000 -0.000 3/24576 110.0 23.946 23.946 12.483 0.000 0.000 -0.000 3/24576 120.0 21.422 21.422 11.272 0.000 0.000 -0.000 3/24576 130.0 19.357 19.357 10.277 0.000 0.000 -0.000 3/24576 140.0 17.644 17.644 9.445 0.000 0.000 -0.000 3/24576 150.0 16.206 16.206 8.740 0.000 0.000 -0.000 3/24576 160.0 14.983 14.983 8.134 0.000 0.000 -0.000 3/24576 170.0 13.932 13.932 7.609 0.000 0.000 -0.000 3/24576 180.0 13.020 13.020 7.149 0.000 0.000 -0.000 3/24576 190.0 12.221 12.221 6.742 0.000 0.000 -0.000 3/24576 200.0 11.517 11.517 6.380 0.000 0.000 -0.000 3/24576 210.0 10.890 10.890 6.056 0.000 0.000 -0.000 3/24576 220.0 10.330 10.330 5.764 0.000 0.000 -0.000 3/24576 230.0 9.826 9.826 5.499 0.000 0.000 -0.000 3/24576 240.0 9.370 9.370 5.258 0.000 0.000 -0.000 3/24576 250.0 8.956 8.956 5.038 0.000 0.000 -0.000 3/24576 260.0 8.577 8.577 4.836 0.000 0.000 -0.000 3/24576 270.0 8.230 8.230 4.649 0.000 0.000 -0.000 3/24576 280.0 7.911 7.911 4.477 0.000 0.000 -0.000 3/24576 290.0 7.616 7.616 4.317 0.000 0.000 -0.000 3/24576 300.0 7.343 7.343 4.169 0.000 0.000 -0.000 3/24576 310.0 7.089 7.089 4.030 0.000 0.000 -0.000 3/24576 320.0 6.852 6.852 3.900 0.000 0.000 -0.000 3/24576 330.0 6.631 6.631 3.779 0.000 0.000 -0.000 3/24576 340.0 6.425 6.425 3.665 0.000 0.000 -0.000 3/24576 350.0 6.230 6.230 3.558 0.000 0.000 -0.000 3/24576 360.0 6.048 6.048 3.457 0.000 0.000 -0.000 3/24576 370.0 5.876 5.876 3.361 0.000 0.000 -0.000 3/24576 380.0 5.714 5.714 3.271 0.000 0.000 -0.000 3/24576 390.0 5.561 5.561 3.186 0.000 0.000 -0.000 3/24576 400.0 5.416 5.416 3.105 0.000 0.000 -0.000 3/24576 410.0 5.278 5.278 3.028 0.000 0.000 -0.000 3/24576 420.0 5.147 5.147 2.954 0.000 0.000 -0.000 3/24576 430.0 5.023 5.023 2.884 0.000 0.000 -0.000 3/24576 440.0 4.905 4.905 2.818 0.000 0.000 -0.000 3/24576 450.0 4.792 4.792 2.754 0.000 0.000 -0.000 3/24576 460.0 4.684 4.684 2.694 0.000 0.000 -0.000 3/24576 470.0 4.581 4.581 2.636 0.000 0.000 -0.000 3/24576 480.0 4.483 4.483 2.580 0.000 0.000 -0.000 3/24576 490.0 4.389 4.389 2.527 0.000 0.000 -0.000 3/24576 500.0 4.298 4.298 2.476 0.000 0.000 -0.000 3/24576 510.0 4.212 4.212 2.427 0.000 0.000 -0.000 3/24576 520.0 4.129 4.129 2.379 0.000 0.000 -0.000 3/24576 530.0 4.049 4.049 2.334 0.000 0.000 -0.000 3/24576 540.0 3.972 3.972 2.291 0.000 0.000 -0.000 3/24576 550.0 3.898 3.898 2.248 0.000 0.000 -0.000 3/24576 560.0 3.827 3.827 2.208 0.000 0.000 -0.000 3/24576 570.0 3.758 3.758 2.169 0.000 0.000 -0.000 3/24576 580.0 3.692 3.692 2.131 0.000 0.000 -0.000 3/24576 590.0 3.628 3.628 2.095 0.000 0.000 -0.000 3/24576 600.0 3.567 3.567 2.060 0.000 0.000 -0.000 3/24576 610.0 3.507 3.507 2.026 0.000 0.000 -0.000 3/24576 620.0 3.449 3.449 1.993 0.000 0.000 -0.000 3/24576 630.0 3.394 3.394 1.961 0.000 0.000 -0.000 3/24576 640.0 3.340 3.340 1.930 0.000 0.000 -0.000 3/24576 650.0 3.287 3.287 1.900 0.000 0.000 -0.000 3/24576 660.0 3.237 3.237 1.871 0.000 0.000 -0.000 3/24576 670.0 3.188 3.188 1.843 0.000 0.000 -0.000 3/24576 680.0 3.140 3.140 1.816 0.000 0.000 -0.000 3/24576 690.0 3.094 3.094 1.789 0.000 0.000 -0.000 3/24576 700.0 3.049 3.049 1.764 0.000 0.000 -0.000 3/24576 710.0 3.006 3.006 1.739 0.000 0.000 -0.000 3/24576 720.0 2.963 2.963 1.714 0.000 0.000 -0.000 3/24576 730.0 2.922 2.922 1.691 0.000 0.000 -0.000 3/24576 740.0 2.882 2.882 1.668 0.000 0.000 -0.000 3/24576 750.0 2.843 2.843 1.645 0.000 0.000 -0.000 3/24576 760.0 2.805 2.805 1.624 0.000 0.000 -0.000 3/24576 770.0 2.769 2.769 1.603 0.000 0.000 -0.000 3/24576 780.0 2.733 2.733 1.582 0.000 0.000 -0.000 3/24576 790.0 2.698 2.698 1.562 0.000 0.000 -0.000 3/24576 800.0 2.664 2.664 1.542 0.000 0.000 -0.000 3/24576 810.0 2.630 2.630 1.523 0.000 0.000 -0.000 3/24576 820.0 2.598 2.598 1.504 0.000 0.000 -0.000 3/24576 830.0 2.566 2.566 1.486 0.000 0.000 -0.000 3/24576 840.0 2.535 2.535 1.468 0.000 0.000 -0.000 3/24576 850.0 2.505 2.505 1.451 0.000 0.000 -0.000 3/24576 860.0 2.476 2.476 1.434 0.000 0.000 -0.000 3/24576 870.0 2.447 2.447 1.418 0.000 0.000 -0.000 3/24576 880.0 2.419 2.419 1.401 0.000 0.000 -0.000 3/24576 890.0 2.392 2.392 1.386 0.000 0.000 -0.000 3/24576 900.0 2.365 2.365 1.370 0.000 0.000 -0.000 3/24576 910.0 2.339 2.339 1.355 0.000 0.000 -0.000 3/24576 920.0 2.313 2.313 1.340 0.000 0.000 -0.000 3/24576 930.0 2.288 2.288 1.326 0.000 0.000 -0.000 3/24576 940.0 2.263 2.263 1.312 0.000 0.000 -0.000 3/24576 950.0 2.239 2.239 1.298 0.000 0.000 -0.000 3/24576 960.0 2.216 2.216 1.284 0.000 0.000 -0.000 3/24576 970.0 2.193 2.193 1.271 0.000 0.000 -0.000 3/24576 980.0 2.170 2.170 1.258 0.000 0.000 -0.000 3/24576 990.0 2.148 2.148 1.245 0.000 0.000 -0.000 3/24576 1000.0 2.127 2.127 1.233 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 2026-01-08 23:20:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|