----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:18:19]------------------------- 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 3.615537439405147 0.000000000000000 0.000000000000000 b -1.807768719702573 3.131147270858597 0.000000000000000 c 0.000000000000000 0.000000000000000 12.255807910000000 Atomic positions (fractional): *1 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 2 Sm 0.00000000000000 0.00000000000000 0.50000000000000 150.360 *3 Ag 0.33333333333333 0.66666666666667 0.25000000000000 107.868 4 Ag 0.66666666666667 0.33333333333333 0.75000000000000 107.868 *5 O 0.33333333333333 0.66666666666667 0.08466572173650 15.999 6 O 0.33333333333333 0.66666666666667 0.41533427826350 15.999 7 O 0.66666666666667 0.33333333333333 0.58466572173650 15.999 8 O 0.66666666666667 0.33333333333333 0.91533427826350 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 3.615537439405147 0.000000000000000 0.000000000000000 b -1.807768719702573 3.131147270858597 0.000000000000000 c 0.000000000000000 0.000000000000000 12.255807910000000 Atomic positions (fractional): *1 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 > 1 2 Sm 0.00000000000000 0.00000000000000 0.50000000000000 150.360 > 2 *3 Ag 0.33333333333333 0.66666666666667 0.25000000000000 107.868 > 3 4 Ag 0.66666666666667 0.33333333333333 0.75000000000000 107.868 > 4 *5 O 0.33333333333333 0.66666666666667 0.08466572173650 15.999 > 5 6 O 0.33333333333333 0.66666666666667 0.41533427826350 15.999 > 6 7 O 0.66666666666667 0.33333333333333 0.58466572173650 15.999 > 7 8 O 0.66666666666667 0.33333333333333 0.91533427826350 15.999 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.462149757620589 0.000000000000000 0.000000000000000 b -7.231074878810292 12.524589083434387 0.000000000000000 c 0.000000000000000 0.000000000000000 12.255807910000000 Atomic positions (fractional): *1 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 > 1 2 Sm 0.25000000000000 0.00000000000000 0.00000000000000 150.360 > 1 3 Sm 0.50000000000000 0.00000000000000 0.00000000000000 150.360 > 1 4 Sm 0.75000000000000 0.00000000000000 0.00000000000000 150.360 > 1 5 Sm 0.00000000000000 0.25000000000000 0.00000000000000 150.360 > 1 6 Sm 0.25000000000000 0.25000000000000 0.00000000000000 150.360 > 1 7 Sm 0.50000000000000 0.25000000000000 0.00000000000000 150.360 > 1 8 Sm 0.75000000000000 0.25000000000000 0.00000000000000 150.360 > 1 9 Sm 0.00000000000000 0.50000000000000 0.00000000000000 150.360 > 1 10 Sm 0.25000000000000 0.50000000000000 0.00000000000000 150.360 > 1 11 Sm 0.50000000000000 0.50000000000000 0.00000000000000 150.360 > 1 12 Sm 0.75000000000000 0.50000000000000 0.00000000000000 150.360 > 1 13 Sm 0.00000000000000 0.75000000000000 0.00000000000000 150.360 > 1 14 Sm 0.25000000000000 0.75000000000000 0.00000000000000 150.360 > 1 15 Sm 0.50000000000000 0.75000000000000 0.00000000000000 150.360 > 1 16 Sm 0.75000000000000 0.75000000000000 0.00000000000000 150.360 > 1 17 Sm 0.00000000000000 0.00000000000000 0.50000000000000 150.360 > 2 18 Sm 0.25000000000000 0.00000000000000 0.50000000000000 150.360 > 2 19 Sm 0.50000000000000 0.00000000000000 0.50000000000000 150.360 > 2 20 Sm 0.75000000000000 0.00000000000000 0.50000000000000 150.360 > 2 21 Sm 0.00000000000000 0.25000000000000 0.50000000000000 150.360 > 2 22 Sm 0.25000000000000 0.25000000000000 0.50000000000000 150.360 > 2 23 Sm 0.50000000000000 0.25000000000000 0.50000000000000 150.360 > 2 24 Sm 0.75000000000000 0.25000000000000 0.50000000000000 150.360 > 2 25 Sm 0.00000000000000 0.50000000000000 0.50000000000000 150.360 > 2 26 Sm 0.25000000000000 0.50000000000000 0.50000000000000 150.360 > 2 27 Sm 0.50000000000000 0.50000000000000 0.50000000000000 150.360 > 2 28 Sm 0.75000000000000 0.50000000000000 0.50000000000000 150.360 > 2 29 Sm 0.00000000000000 0.75000000000000 0.50000000000000 150.360 > 2 30 Sm 0.25000000000000 0.75000000000000 0.50000000000000 150.360 > 2 31 Sm 0.50000000000000 0.75000000000000 0.50000000000000 150.360 > 2 32 Sm 0.75000000000000 0.75000000000000 0.50000000000000 150.360 > 2 *33 Ag 0.08333333333333 0.16666666666667 0.25000000000000 107.868 > 3 34 Ag 0.33333333333333 0.16666666666667 0.25000000000000 107.868 > 3 35 Ag 0.58333333333333 0.16666666666667 0.25000000000000 107.868 > 3 36 Ag 0.83333333333333 0.16666666666667 0.25000000000000 107.868 > 3 37 Ag 0.08333333333333 0.41666666666667 0.25000000000000 107.868 > 3 38 Ag 0.33333333333333 0.41666666666667 0.25000000000000 107.868 > 3 39 Ag 0.58333333333333 0.41666666666667 0.25000000000000 107.868 > 3 40 Ag 0.83333333333333 0.41666666666667 0.25000000000000 107.868 > 3 41 Ag 0.08333333333333 0.66666666666667 0.25000000000000 107.868 > 3 42 Ag 0.33333333333333 0.66666666666667 0.25000000000000 107.868 > 3 43 Ag 0.58333333333333 0.66666666666667 0.25000000000000 107.868 > 3 44 Ag 0.83333333333333 0.66666666666667 0.25000000000000 107.868 > 3 45 Ag 0.08333333333333 0.91666666666667 0.25000000000000 107.868 > 3 46 Ag 0.33333333333333 0.91666666666667 0.25000000000000 107.868 > 3 47 Ag 0.58333333333333 0.91666666666667 0.25000000000000 107.868 > 3 48 Ag 0.83333333333333 0.91666666666667 0.25000000000000 107.868 > 3 49 Ag 0.16666666666667 0.08333333333333 0.75000000000000 107.868 > 4 50 Ag 0.41666666666667 0.08333333333333 0.75000000000000 107.868 > 4 51 Ag 0.66666666666667 0.08333333333333 0.75000000000000 107.868 > 4 52 Ag 0.91666666666667 0.08333333333333 0.75000000000000 107.868 > 4 53 Ag 0.16666666666667 0.33333333333333 0.75000000000000 107.868 > 4 54 Ag 0.41666666666667 0.33333333333333 0.75000000000000 107.868 > 4 55 Ag 0.66666666666667 0.33333333333333 0.75000000000000 107.868 > 4 56 Ag 0.91666666666667 0.33333333333333 0.75000000000000 107.868 > 4 57 Ag 0.16666666666667 0.58333333333333 0.75000000000000 107.868 > 4 58 Ag 0.41666666666667 0.58333333333333 0.75000000000000 107.868 > 4 59 Ag 0.66666666666667 0.58333333333333 0.75000000000000 107.868 > 4 60 Ag 0.91666666666667 0.58333333333333 0.75000000000000 107.868 > 4 61 Ag 0.16666666666667 0.83333333333333 0.75000000000000 107.868 > 4 62 Ag 0.41666666666667 0.83333333333333 0.75000000000000 107.868 > 4 63 Ag 0.66666666666667 0.83333333333333 0.75000000000000 107.868 > 4 64 Ag 0.91666666666667 0.83333333333333 0.75000000000000 107.868 > 4 *65 O 0.08333333333333 0.16666666666667 0.08466572173650 15.999 > 5 66 O 0.33333333333333 0.16666666666667 0.08466572173650 15.999 > 5 67 O 0.58333333333333 0.16666666666667 0.08466572173650 15.999 > 5 68 O 0.83333333333333 0.16666666666667 0.08466572173650 15.999 > 5 69 O 0.08333333333333 0.41666666666667 0.08466572173650 15.999 > 5 70 O 0.33333333333333 0.41666666666667 0.08466572173650 15.999 > 5 71 O 0.58333333333333 0.41666666666667 0.08466572173650 15.999 > 5 72 O 0.83333333333333 0.41666666666667 0.08466572173650 15.999 > 5 73 O 0.08333333333333 0.66666666666667 0.08466572173650 15.999 > 5 74 O 0.33333333333333 0.66666666666667 0.08466572173650 15.999 > 5 75 O 0.58333333333333 0.66666666666667 0.08466572173650 15.999 > 5 76 O 0.83333333333333 0.66666666666667 0.08466572173650 15.999 > 5 77 O 0.08333333333333 0.91666666666667 0.08466572173650 15.999 > 5 78 O 0.33333333333333 0.91666666666667 0.08466572173650 15.999 > 5 79 O 0.58333333333333 0.91666666666667 0.08466572173650 15.999 > 5 80 O 0.83333333333333 0.91666666666667 0.08466572173650 15.999 > 5 81 O 0.08333333333333 0.16666666666667 0.41533427826350 15.999 > 6 82 O 0.33333333333333 0.16666666666667 0.41533427826350 15.999 > 6 83 O 0.58333333333333 0.16666666666667 0.41533427826350 15.999 > 6 84 O 0.83333333333333 0.16666666666667 0.41533427826350 15.999 > 6 85 O 0.08333333333333 0.41666666666667 0.41533427826350 15.999 > 6 86 O 0.33333333333333 0.41666666666667 0.41533427826350 15.999 > 6 87 O 0.58333333333333 0.41666666666667 0.41533427826350 15.999 > 6 88 O 0.83333333333333 0.41666666666667 0.41533427826350 15.999 > 6 89 O 0.08333333333333 0.66666666666667 0.41533427826350 15.999 > 6 90 O 0.33333333333333 0.66666666666667 0.41533427826350 15.999 > 6 91 O 0.58333333333333 0.66666666666667 0.41533427826350 15.999 > 6 92 O 0.83333333333333 0.66666666666667 0.41533427826350 15.999 > 6 93 O 0.08333333333333 0.91666666666667 0.41533427826350 15.999 > 6 94 O 0.33333333333333 0.91666666666667 0.41533427826350 15.999 > 6 95 O 0.58333333333333 0.91666666666667 0.41533427826350 15.999 > 6 96 O 0.83333333333333 0.91666666666667 0.41533427826350 15.999 > 6 97 O 0.16666666666667 0.08333333333333 0.58466572173650 15.999 > 7 98 O 0.41666666666667 0.08333333333333 0.58466572173650 15.999 > 7 99 O 0.66666666666667 0.08333333333333 0.58466572173650 15.999 > 7 100 O 0.91666666666667 0.08333333333333 0.58466572173650 15.999 > 7 101 O 0.16666666666667 0.33333333333333 0.58466572173650 15.999 > 7 102 O 0.41666666666667 0.33333333333333 0.58466572173650 15.999 > 7 103 O 0.66666666666667 0.33333333333333 0.58466572173650 15.999 > 7 104 O 0.91666666666667 0.33333333333333 0.58466572173650 15.999 > 7 105 O 0.16666666666667 0.58333333333333 0.58466572173650 15.999 > 7 106 O 0.41666666666667 0.58333333333333 0.58466572173650 15.999 > 7 107 O 0.66666666666667 0.58333333333333 0.58466572173650 15.999 > 7 108 O 0.91666666666667 0.58333333333333 0.58466572173650 15.999 > 7 109 O 0.16666666666667 0.83333333333333 0.58466572173650 15.999 > 7 110 O 0.41666666666667 0.83333333333333 0.58466572173650 15.999 > 7 111 O 0.66666666666667 0.83333333333333 0.58466572173650 15.999 > 7 112 O 0.91666666666667 0.83333333333333 0.58466572173650 15.999 > 7 113 O 0.16666666666667 0.08333333333333 0.91533427826350 15.999 > 8 114 O 0.41666666666667 0.08333333333333 0.91533427826350 15.999 > 8 115 O 0.66666666666667 0.08333333333333 0.91533427826350 15.999 > 8 116 O 0.91666666666667 0.08333333333333 0.91533427826350 15.999 > 8 117 O 0.16666666666667 0.33333333333333 0.91533427826350 15.999 > 8 118 O 0.41666666666667 0.33333333333333 0.91533427826350 15.999 > 8 119 O 0.66666666666667 0.33333333333333 0.91533427826350 15.999 > 8 120 O 0.91666666666667 0.33333333333333 0.91533427826350 15.999 > 8 121 O 0.16666666666667 0.58333333333333 0.91533427826350 15.999 > 8 122 O 0.41666666666667 0.58333333333333 0.91533427826350 15.999 > 8 123 O 0.66666666666667 0.58333333333333 0.91533427826350 15.999 > 8 124 O 0.91666666666667 0.58333333333333 0.91533427826350 15.999 > 8 125 O 0.16666666666667 0.83333333333333 0.91533427826350 15.999 > 8 126 O 0.41666666666667 0.83333333333333 0.91533427826350 15.999 > 8 127 O 0.66666666666667 0.83333333333333 0.91533427826350 15.999 > 8 128 O 0.91666666666667 0.83333333333333 0.91533427826350 15.999 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.2230339 0.0000000 0.0000000 -0.0000000 5.2230339 0.0000000 0.0000000 0.0000000 4.8611694 -------------------------- Born effective charges -------------------------- 1 Sm 4.4750993 0.0000000 0.0000000 -0.0000000 4.4750993 0.0000000 0.0000000 0.0000000 3.4440977 2 Sm 4.4750993 0.0000000 0.0000000 -0.0000000 4.4750993 0.0000000 0.0000000 0.0000000 3.4440977 3 Ag 0.1050205 -0.0000000 0.0000000 0.0000000 0.1050205 0.0000000 0.0000000 0.0000000 1.6248536 4 Ag 0.1050205 -0.0000000 0.0000000 0.0000000 0.1050205 0.0000000 0.0000000 0.0000000 1.6248536 5 O -2.2900599 -0.0000000 0.0000000 0.0000000 -2.2900599 0.0000000 0.0000000 0.0000000 -2.5344756 6 O -2.2900599 -0.0000000 0.0000000 0.0000000 -2.2900599 0.0000000 0.0000000 0.0000000 -2.5344756 7 O -2.2900599 -0.0000000 0.0000000 0.0000000 -2.2900599 0.0000000 0.0000000 0.0000000 -2.5344756 8 O -2.2900599 -0.0000000 0.0000000 0.0000000 -2.2900599 0.0000000 0.0000000 0.0000000 -2.5344756 ---------------------------------------------------------------------------- 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: 244 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 123 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 76 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 60 Use standard eigh solver. Tree of FC basis block matrices: - (259, 253), data: False |-- (60, 57), data: True |-- (76, 76), data: True |-- (123, 120), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.009 Solver_block: 80 / 80 - Time: 0.181 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.191 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) 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: 244 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 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 23:18:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:18:23]------------------------- 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 3.615537439405147 0.000000000000000 0.000000000000000 b -1.807768719702573 3.131147270858597 0.000000000000000 c 0.000000000000000 0.000000000000000 12.255807910000000 Atomic positions (fractional): 1 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 2 Sm 0.00000000000000 0.00000000000000 0.50000000000000 150.360 3 Ag 0.33333333333333 0.66666666666667 0.25000000000000 107.868 4 Ag 0.66666666666667 0.33333333333333 0.75000000000000 107.868 5 O 0.33333333333333 0.66666666666667 0.08466572173650 15.999 6 O 0.33333333333333 0.66666666666667 0.41533427826350 15.999 7 O 0.66666666666667 0.33333333333333 0.58466572173650 15.999 8 O 0.66666666666667 0.33333333333333 0.91533427826350 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.462149757620589 0.000000000000000 0.000000000000000 b -7.231074878810292 12.524589083434387 0.000000000000000 c 0.000000000000000 0.000000000000000 12.255807910000000 Atomic positions (fractional): 1 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 > 1 2 Sm 0.25000000000000 0.00000000000000 0.00000000000000 150.360 > 1 3 Sm 0.50000000000000 0.00000000000000 0.00000000000000 150.360 > 1 4 Sm 0.75000000000000 0.00000000000000 0.00000000000000 150.360 > 1 5 Sm 0.00000000000000 0.25000000000000 0.00000000000000 150.360 > 1 6 Sm 0.25000000000000 0.25000000000000 0.00000000000000 150.360 > 1 7 Sm 0.50000000000000 0.25000000000000 0.00000000000000 150.360 > 1 8 Sm 0.75000000000000 0.25000000000000 0.00000000000000 150.360 > 1 9 Sm 0.00000000000000 0.50000000000000 0.00000000000000 150.360 > 1 10 Sm 0.25000000000000 0.50000000000000 0.00000000000000 150.360 > 1 11 Sm 0.50000000000000 0.50000000000000 0.00000000000000 150.360 > 1 12 Sm 0.75000000000000 0.50000000000000 0.00000000000000 150.360 > 1 13 Sm 0.00000000000000 0.75000000000000 0.00000000000000 150.360 > 1 14 Sm 0.25000000000000 0.75000000000000 0.00000000000000 150.360 > 1 15 Sm 0.50000000000000 0.75000000000000 0.00000000000000 150.360 > 1 16 Sm 0.75000000000000 0.75000000000000 0.00000000000000 150.360 > 1 17 Sm 0.00000000000000 0.00000000000000 0.50000000000000 150.360 > 17 18 Sm 0.25000000000000 0.00000000000000 0.50000000000000 150.360 > 17 19 Sm 0.50000000000000 0.00000000000000 0.50000000000000 150.360 > 17 20 Sm 0.75000000000000 0.00000000000000 0.50000000000000 150.360 > 17 21 Sm 0.00000000000000 0.25000000000000 0.50000000000000 150.360 > 17 22 Sm 0.25000000000000 0.25000000000000 0.50000000000000 150.360 > 17 23 Sm 0.50000000000000 0.25000000000000 0.50000000000000 150.360 > 17 24 Sm 0.75000000000000 0.25000000000000 0.50000000000000 150.360 > 17 25 Sm 0.00000000000000 0.50000000000000 0.50000000000000 150.360 > 17 26 Sm 0.25000000000000 0.50000000000000 0.50000000000000 150.360 > 17 27 Sm 0.50000000000000 0.50000000000000 0.50000000000000 150.360 > 17 28 Sm 0.75000000000000 0.50000000000000 0.50000000000000 150.360 > 17 29 Sm 0.00000000000000 0.75000000000000 0.50000000000000 150.360 > 17 30 Sm 0.25000000000000 0.75000000000000 0.50000000000000 150.360 > 17 31 Sm 0.50000000000000 0.75000000000000 0.50000000000000 150.360 > 17 32 Sm 0.75000000000000 0.75000000000000 0.50000000000000 150.360 > 17 33 Ag 0.08333333333333 0.16666666666667 0.25000000000000 107.868 > 33 34 Ag 0.33333333333333 0.16666666666667 0.25000000000000 107.868 > 33 35 Ag 0.58333333333333 0.16666666666667 0.25000000000000 107.868 > 33 36 Ag 0.83333333333333 0.16666666666667 0.25000000000000 107.868 > 33 37 Ag 0.08333333333333 0.41666666666667 0.25000000000000 107.868 > 33 38 Ag 0.33333333333333 0.41666666666667 0.25000000000000 107.868 > 33 39 Ag 0.58333333333333 0.41666666666667 0.25000000000000 107.868 > 33 40 Ag 0.83333333333333 0.41666666666667 0.25000000000000 107.868 > 33 41 Ag 0.08333333333333 0.66666666666667 0.25000000000000 107.868 > 33 42 Ag 0.33333333333333 0.66666666666667 0.25000000000000 107.868 > 33 43 Ag 0.58333333333333 0.66666666666667 0.25000000000000 107.868 > 33 44 Ag 0.83333333333333 0.66666666666667 0.25000000000000 107.868 > 33 45 Ag 0.08333333333333 0.91666666666667 0.25000000000000 107.868 > 33 46 Ag 0.33333333333333 0.91666666666667 0.25000000000000 107.868 > 33 47 Ag 0.58333333333333 0.91666666666667 0.25000000000000 107.868 > 33 48 Ag 0.83333333333333 0.91666666666667 0.25000000000000 107.868 > 33 49 Ag 0.16666666666667 0.08333333333333 0.75000000000000 107.868 > 49 50 Ag 0.41666666666667 0.08333333333333 0.75000000000000 107.868 > 49 51 Ag 0.66666666666667 0.08333333333333 0.75000000000000 107.868 > 49 52 Ag 0.91666666666667 0.08333333333333 0.75000000000000 107.868 > 49 53 Ag 0.16666666666667 0.33333333333333 0.75000000000000 107.868 > 49 54 Ag 0.41666666666667 0.33333333333333 0.75000000000000 107.868 > 49 55 Ag 0.66666666666667 0.33333333333333 0.75000000000000 107.868 > 49 56 Ag 0.91666666666667 0.33333333333333 0.75000000000000 107.868 > 49 57 Ag 0.16666666666667 0.58333333333333 0.75000000000000 107.868 > 49 58 Ag 0.41666666666667 0.58333333333333 0.75000000000000 107.868 > 49 59 Ag 0.66666666666667 0.58333333333333 0.75000000000000 107.868 > 49 60 Ag 0.91666666666667 0.58333333333333 0.75000000000000 107.868 > 49 61 Ag 0.16666666666667 0.83333333333333 0.75000000000000 107.868 > 49 62 Ag 0.41666666666667 0.83333333333333 0.75000000000000 107.868 > 49 63 Ag 0.66666666666667 0.83333333333333 0.75000000000000 107.868 > 49 64 Ag 0.91666666666667 0.83333333333333 0.75000000000000 107.868 > 49 65 O 0.08333333333333 0.16666666666667 0.08466572173650 15.999 > 65 66 O 0.33333333333333 0.16666666666667 0.08466572173650 15.999 > 65 67 O 0.58333333333333 0.16666666666667 0.08466572173650 15.999 > 65 68 O 0.83333333333333 0.16666666666667 0.08466572173650 15.999 > 65 69 O 0.08333333333333 0.41666666666667 0.08466572173650 15.999 > 65 70 O 0.33333333333333 0.41666666666667 0.08466572173650 15.999 > 65 71 O 0.58333333333333 0.41666666666667 0.08466572173650 15.999 > 65 72 O 0.83333333333333 0.41666666666667 0.08466572173650 15.999 > 65 73 O 0.08333333333333 0.66666666666667 0.08466572173650 15.999 > 65 74 O 0.33333333333333 0.66666666666667 0.08466572173650 15.999 > 65 75 O 0.58333333333333 0.66666666666667 0.08466572173650 15.999 > 65 76 O 0.83333333333333 0.66666666666667 0.08466572173650 15.999 > 65 77 O 0.08333333333333 0.91666666666667 0.08466572173650 15.999 > 65 78 O 0.33333333333333 0.91666666666667 0.08466572173650 15.999 > 65 79 O 0.58333333333333 0.91666666666667 0.08466572173650 15.999 > 65 80 O 0.83333333333333 0.91666666666667 0.08466572173650 15.999 > 65 81 O 0.08333333333333 0.16666666666667 0.41533427826350 15.999 > 81 82 O 0.33333333333333 0.16666666666667 0.41533427826350 15.999 > 81 83 O 0.58333333333333 0.16666666666667 0.41533427826350 15.999 > 81 84 O 0.83333333333333 0.16666666666667 0.41533427826350 15.999 > 81 85 O 0.08333333333333 0.41666666666667 0.41533427826350 15.999 > 81 86 O 0.33333333333333 0.41666666666667 0.41533427826350 15.999 > 81 87 O 0.58333333333333 0.41666666666667 0.41533427826350 15.999 > 81 88 O 0.83333333333333 0.41666666666667 0.41533427826350 15.999 > 81 89 O 0.08333333333333 0.66666666666667 0.41533427826350 15.999 > 81 90 O 0.33333333333333 0.66666666666667 0.41533427826350 15.999 > 81 91 O 0.58333333333333 0.66666666666667 0.41533427826350 15.999 > 81 92 O 0.83333333333333 0.66666666666667 0.41533427826350 15.999 > 81 93 O 0.08333333333333 0.91666666666667 0.41533427826350 15.999 > 81 94 O 0.33333333333333 0.91666666666667 0.41533427826350 15.999 > 81 95 O 0.58333333333333 0.91666666666667 0.41533427826350 15.999 > 81 96 O 0.83333333333333 0.91666666666667 0.41533427826350 15.999 > 81 97 O 0.16666666666667 0.08333333333333 0.58466572173650 15.999 > 97 98 O 0.41666666666667 0.08333333333333 0.58466572173650 15.999 > 97 99 O 0.66666666666667 0.08333333333333 0.58466572173650 15.999 > 97 100 O 0.91666666666667 0.08333333333333 0.58466572173650 15.999 > 97 101 O 0.16666666666667 0.33333333333333 0.58466572173650 15.999 > 97 102 O 0.41666666666667 0.33333333333333 0.58466572173650 15.999 > 97 103 O 0.66666666666667 0.33333333333333 0.58466572173650 15.999 > 97 104 O 0.91666666666667 0.33333333333333 0.58466572173650 15.999 > 97 105 O 0.16666666666667 0.58333333333333 0.58466572173650 15.999 > 97 106 O 0.41666666666667 0.58333333333333 0.58466572173650 15.999 > 97 107 O 0.66666666666667 0.58333333333333 0.58466572173650 15.999 > 97 108 O 0.91666666666667 0.58333333333333 0.58466572173650 15.999 > 97 109 O 0.16666666666667 0.83333333333333 0.58466572173650 15.999 > 97 110 O 0.41666666666667 0.83333333333333 0.58466572173650 15.999 > 97 111 O 0.66666666666667 0.83333333333333 0.58466572173650 15.999 > 97 112 O 0.91666666666667 0.83333333333333 0.58466572173650 15.999 > 97 113 O 0.16666666666667 0.08333333333333 0.91533427826350 15.999 > 113 114 O 0.41666666666667 0.08333333333333 0.91533427826350 15.999 > 113 115 O 0.66666666666667 0.08333333333333 0.91533427826350 15.999 > 113 116 O 0.91666666666667 0.08333333333333 0.91533427826350 15.999 > 113 117 O 0.16666666666667 0.33333333333333 0.91533427826350 15.999 > 113 118 O 0.41666666666667 0.33333333333333 0.91533427826350 15.999 > 113 119 O 0.66666666666667 0.33333333333333 0.91533427826350 15.999 > 113 120 O 0.91666666666667 0.33333333333333 0.91533427826350 15.999 > 113 121 O 0.16666666666667 0.58333333333333 0.91533427826350 15.999 > 113 122 O 0.41666666666667 0.58333333333333 0.91533427826350 15.999 > 113 123 O 0.66666666666667 0.58333333333333 0.91533427826350 15.999 > 113 124 O 0.91666666666667 0.58333333333333 0.91533427826350 15.999 > 113 125 O 0.16666666666667 0.83333333333333 0.91533427826350 15.999 > 113 126 O 0.41666666666667 0.83333333333333 0.91533427826350 15.999 > 113 127 O 0.66666666666667 0.83333333333333 0.91533427826350 15.999 > 113 128 O 0.91666666666667 0.83333333333333 0.91533427826350 15.999 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 5.2230339 0.0000000 0.0000000 -0.0000000 5.2230339 0.0000000 0.0000000 0.0000000 4.8611694 -------------------------- Born effective charges -------------------------- 1 Sm 4.4750993 0.0000000 0.0000000 -0.0000000 4.4750993 0.0000000 0.0000000 0.0000000 3.4440977 2 Sm 4.4750993 0.0000000 0.0000000 -0.0000000 4.4750993 0.0000000 0.0000000 0.0000000 3.4440977 3 Ag 0.1050205 -0.0000000 0.0000000 0.0000000 0.1050205 0.0000000 0.0000000 0.0000000 1.6248536 4 Ag 0.1050205 -0.0000000 0.0000000 0.0000000 0.1050205 0.0000000 0.0000000 0.0000000 1.6248536 5 O -2.2900599 -0.0000000 0.0000000 0.0000000 -2.2900599 0.0000000 0.0000000 0.0000000 -2.5344756 6 O -2.2900599 -0.0000000 0.0000000 0.0000000 -2.2900599 0.0000000 0.0000000 0.0000000 -2.5344756 7 O -2.2900599 -0.0000000 0.0000000 0.0000000 -2.2900599 0.0000000 0.0000000 0.0000000 -2.5344756 8 O -2.2900599 -0.0000000 0.0000000 0.0000000 -2.2900599 0.0000000 0.0000000 0.0000000 -2.5344756 ---------------------------------------------------------------------------- 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: 0.00000010 (yyy) 0.00000010 (yyy) 0.00000010 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:18:30]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:18:31]------------------------- 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 3.615537439405147 0.000000000000000 0.000000000000000 b -1.807768719702573 3.131147270858597 0.000000000000000 c 0.000000000000000 0.000000000000000 12.255807910000000 Atomic positions (fractional): 1 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 2 Sm 0.00000000000000 0.00000000000000 0.50000000000000 150.360 3 Ag 0.33333333333333 0.66666666666667 0.25000000000000 107.868 4 Ag 0.66666666666667 0.33333333333333 0.75000000000000 107.868 5 O 0.33333333333333 0.66666666666667 0.08466572173650 15.999 6 O 0.33333333333333 0.66666666666667 0.41533427826350 15.999 7 O 0.66666666666667 0.33333333333333 0.58466572173650 15.999 8 O 0.66666666666667 0.33333333333333 0.91533427826350 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.462149757620589 0.000000000000000 0.000000000000000 b -7.231074878810292 12.524589083434387 0.000000000000000 c 0.000000000000000 0.000000000000000 12.255807910000000 Atomic positions (fractional): 1 Sm 0.00000000000000 0.00000000000000 0.00000000000000 150.360 > 1 2 Sm 0.25000000000000 0.00000000000000 0.00000000000000 150.360 > 1 3 Sm 0.50000000000000 0.00000000000000 0.00000000000000 150.360 > 1 4 Sm 0.75000000000000 0.00000000000000 0.00000000000000 150.360 > 1 5 Sm 0.00000000000000 0.25000000000000 0.00000000000000 150.360 > 1 6 Sm 0.25000000000000 0.25000000000000 0.00000000000000 150.360 > 1 7 Sm 0.50000000000000 0.25000000000000 0.00000000000000 150.360 > 1 8 Sm 0.75000000000000 0.25000000000000 0.00000000000000 150.360 > 1 9 Sm 0.00000000000000 0.50000000000000 0.00000000000000 150.360 > 1 10 Sm 0.25000000000000 0.50000000000000 0.00000000000000 150.360 > 1 11 Sm 0.50000000000000 0.50000000000000 0.00000000000000 150.360 > 1 12 Sm 0.75000000000000 0.50000000000000 0.00000000000000 150.360 > 1 13 Sm 0.00000000000000 0.75000000000000 0.00000000000000 150.360 > 1 14 Sm 0.25000000000000 0.75000000000000 0.00000000000000 150.360 > 1 15 Sm 0.50000000000000 0.75000000000000 0.00000000000000 150.360 > 1 16 Sm 0.75000000000000 0.75000000000000 0.00000000000000 150.360 > 1 17 Sm 0.00000000000000 0.00000000000000 0.50000000000000 150.360 > 17 18 Sm 0.25000000000000 0.00000000000000 0.50000000000000 150.360 > 17 19 Sm 0.50000000000000 0.00000000000000 0.50000000000000 150.360 > 17 20 Sm 0.75000000000000 0.00000000000000 0.50000000000000 150.360 > 17 21 Sm 0.00000000000000 0.25000000000000 0.50000000000000 150.360 > 17 22 Sm 0.25000000000000 0.25000000000000 0.50000000000000 150.360 > 17 23 Sm 0.50000000000000 0.25000000000000 0.50000000000000 150.360 > 17 24 Sm 0.75000000000000 0.25000000000000 0.50000000000000 150.360 > 17 25 Sm 0.00000000000000 0.50000000000000 0.50000000000000 150.360 > 17 26 Sm 0.25000000000000 0.50000000000000 0.50000000000000 150.360 > 17 27 Sm 0.50000000000000 0.50000000000000 0.50000000000000 150.360 > 17 28 Sm 0.75000000000000 0.50000000000000 0.50000000000000 150.360 > 17 29 Sm 0.00000000000000 0.75000000000000 0.50000000000000 150.360 > 17 30 Sm 0.25000000000000 0.75000000000000 0.50000000000000 150.360 > 17 31 Sm 0.50000000000000 0.75000000000000 0.50000000000000 150.360 > 17 32 Sm 0.75000000000000 0.75000000000000 0.50000000000000 150.360 > 17 33 Ag 0.08333333333333 0.16666666666667 0.25000000000000 107.868 > 33 34 Ag 0.33333333333333 0.16666666666667 0.25000000000000 107.868 > 33 35 Ag 0.58333333333333 0.16666666666667 0.25000000000000 107.868 > 33 36 Ag 0.83333333333333 0.16666666666667 0.25000000000000 107.868 > 33 37 Ag 0.08333333333333 0.41666666666667 0.25000000000000 107.868 > 33 38 Ag 0.33333333333333 0.41666666666667 0.25000000000000 107.868 > 33 39 Ag 0.58333333333333 0.41666666666667 0.25000000000000 107.868 > 33 40 Ag 0.83333333333333 0.41666666666667 0.25000000000000 107.868 > 33 41 Ag 0.08333333333333 0.66666666666667 0.25000000000000 107.868 > 33 42 Ag 0.33333333333333 0.66666666666667 0.25000000000000 107.868 > 33 43 Ag 0.58333333333333 0.66666666666667 0.25000000000000 107.868 > 33 44 Ag 0.83333333333333 0.66666666666667 0.25000000000000 107.868 > 33 45 Ag 0.08333333333333 0.91666666666667 0.25000000000000 107.868 > 33 46 Ag 0.33333333333333 0.91666666666667 0.25000000000000 107.868 > 33 47 Ag 0.58333333333333 0.91666666666667 0.25000000000000 107.868 > 33 48 Ag 0.83333333333333 0.91666666666667 0.25000000000000 107.868 > 33 49 Ag 0.16666666666667 0.08333333333333 0.75000000000000 107.868 > 49 50 Ag 0.41666666666667 0.08333333333333 0.75000000000000 107.868 > 49 51 Ag 0.66666666666667 0.08333333333333 0.75000000000000 107.868 > 49 52 Ag 0.91666666666667 0.08333333333333 0.75000000000000 107.868 > 49 53 Ag 0.16666666666667 0.33333333333333 0.75000000000000 107.868 > 49 54 Ag 0.41666666666667 0.33333333333333 0.75000000000000 107.868 > 49 55 Ag 0.66666666666667 0.33333333333333 0.75000000000000 107.868 > 49 56 Ag 0.91666666666667 0.33333333333333 0.75000000000000 107.868 > 49 57 Ag 0.16666666666667 0.58333333333333 0.75000000000000 107.868 > 49 58 Ag 0.41666666666667 0.58333333333333 0.75000000000000 107.868 > 49 59 Ag 0.66666666666667 0.58333333333333 0.75000000000000 107.868 > 49 60 Ag 0.91666666666667 0.58333333333333 0.75000000000000 107.868 > 49 61 Ag 0.16666666666667 0.83333333333333 0.75000000000000 107.868 > 49 62 Ag 0.41666666666667 0.83333333333333 0.75000000000000 107.868 > 49 63 Ag 0.66666666666667 0.83333333333333 0.75000000000000 107.868 > 49 64 Ag 0.91666666666667 0.83333333333333 0.75000000000000 107.868 > 49 65 O 0.08333333333333 0.16666666666667 0.08466572173650 15.999 > 65 66 O 0.33333333333333 0.16666666666667 0.08466572173650 15.999 > 65 67 O 0.58333333333333 0.16666666666667 0.08466572173650 15.999 > 65 68 O 0.83333333333333 0.16666666666667 0.08466572173650 15.999 > 65 69 O 0.08333333333333 0.41666666666667 0.08466572173650 15.999 > 65 70 O 0.33333333333333 0.41666666666667 0.08466572173650 15.999 > 65 71 O 0.58333333333333 0.41666666666667 0.08466572173650 15.999 > 65 72 O 0.83333333333333 0.41666666666667 0.08466572173650 15.999 > 65 73 O 0.08333333333333 0.66666666666667 0.08466572173650 15.999 > 65 74 O 0.33333333333333 0.66666666666667 0.08466572173650 15.999 > 65 75 O 0.58333333333333 0.66666666666667 0.08466572173650 15.999 > 65 76 O 0.83333333333333 0.66666666666667 0.08466572173650 15.999 > 65 77 O 0.08333333333333 0.91666666666667 0.08466572173650 15.999 > 65 78 O 0.33333333333333 0.91666666666667 0.08466572173650 15.999 > 65 79 O 0.58333333333333 0.91666666666667 0.08466572173650 15.999 > 65 80 O 0.83333333333333 0.91666666666667 0.08466572173650 15.999 > 65 81 O 0.08333333333333 0.16666666666667 0.41533427826350 15.999 > 81 82 O 0.33333333333333 0.16666666666667 0.41533427826350 15.999 > 81 83 O 0.58333333333333 0.16666666666667 0.41533427826350 15.999 > 81 84 O 0.83333333333333 0.16666666666667 0.41533427826350 15.999 > 81 85 O 0.08333333333333 0.41666666666667 0.41533427826350 15.999 > 81 86 O 0.33333333333333 0.41666666666667 0.41533427826350 15.999 > 81 87 O 0.58333333333333 0.41666666666667 0.41533427826350 15.999 > 81 88 O 0.83333333333333 0.41666666666667 0.41533427826350 15.999 > 81 89 O 0.08333333333333 0.66666666666667 0.41533427826350 15.999 > 81 90 O 0.33333333333333 0.66666666666667 0.41533427826350 15.999 > 81 91 O 0.58333333333333 0.66666666666667 0.41533427826350 15.999 > 81 92 O 0.83333333333333 0.66666666666667 0.41533427826350 15.999 > 81 93 O 0.08333333333333 0.91666666666667 0.41533427826350 15.999 > 81 94 O 0.33333333333333 0.91666666666667 0.41533427826350 15.999 > 81 95 O 0.58333333333333 0.91666666666667 0.41533427826350 15.999 > 81 96 O 0.83333333333333 0.91666666666667 0.41533427826350 15.999 > 81 97 O 0.16666666666667 0.08333333333333 0.58466572173650 15.999 > 97 98 O 0.41666666666667 0.08333333333333 0.58466572173650 15.999 > 97 99 O 0.66666666666667 0.08333333333333 0.58466572173650 15.999 > 97 100 O 0.91666666666667 0.08333333333333 0.58466572173650 15.999 > 97 101 O 0.16666666666667 0.33333333333333 0.58466572173650 15.999 > 97 102 O 0.41666666666667 0.33333333333333 0.58466572173650 15.999 > 97 103 O 0.66666666666667 0.33333333333333 0.58466572173650 15.999 > 97 104 O 0.91666666666667 0.33333333333333 0.58466572173650 15.999 > 97 105 O 0.16666666666667 0.58333333333333 0.58466572173650 15.999 > 97 106 O 0.41666666666667 0.58333333333333 0.58466572173650 15.999 > 97 107 O 0.66666666666667 0.58333333333333 0.58466572173650 15.999 > 97 108 O 0.91666666666667 0.58333333333333 0.58466572173650 15.999 > 97 109 O 0.16666666666667 0.83333333333333 0.58466572173650 15.999 > 97 110 O 0.41666666666667 0.83333333333333 0.58466572173650 15.999 > 97 111 O 0.66666666666667 0.83333333333333 0.58466572173650 15.999 > 97 112 O 0.91666666666667 0.83333333333333 0.58466572173650 15.999 > 97 113 O 0.16666666666667 0.08333333333333 0.91533427826350 15.999 > 113 114 O 0.41666666666667 0.08333333333333 0.91533427826350 15.999 > 113 115 O 0.66666666666667 0.08333333333333 0.91533427826350 15.999 > 113 116 O 0.91666666666667 0.08333333333333 0.91533427826350 15.999 > 113 117 O 0.16666666666667 0.33333333333333 0.91533427826350 15.999 > 113 118 O 0.41666666666667 0.33333333333333 0.91533427826350 15.999 > 113 119 O 0.66666666666667 0.33333333333333 0.91533427826350 15.999 > 113 120 O 0.91666666666667 0.33333333333333 0.91533427826350 15.999 > 113 121 O 0.16666666666667 0.58333333333333 0.91533427826350 15.999 > 113 122 O 0.41666666666667 0.58333333333333 0.91533427826350 15.999 > 113 123 O 0.66666666666667 0.58333333333333 0.91533427826350 15.999 > 113 124 O 0.91666666666667 0.58333333333333 0.91533427826350 15.999 > 113 125 O 0.16666666666667 0.83333333333333 0.91533427826350 15.999 > 113 126 O 0.41666666666667 0.83333333333333 0.91533427826350 15.999 > 113 127 O 0.66666666666667 0.83333333333333 0.91533427826350 15.999 > 113 128 O 0.91666666666667 0.83333333333333 0.91533427826350 15.999 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 5.2230339 0.0000000 0.0000000 -0.0000000 5.2230339 0.0000000 0.0000000 0.0000000 4.8611694 -------------------------- Born effective charges -------------------------- 1 Sm 4.4750993 0.0000000 0.0000000 -0.0000000 4.4750993 0.0000000 0.0000000 0.0000000 3.4440977 2 Sm 4.4750993 0.0000000 0.0000000 -0.0000000 4.4750993 0.0000000 0.0000000 0.0000000 3.4440977 3 Ag 0.1050205 -0.0000000 0.0000000 0.0000000 0.1050205 0.0000000 0.0000000 0.0000000 1.6248536 4 Ag 0.1050205 -0.0000000 0.0000000 0.0000000 0.1050205 0.0000000 0.0000000 0.0000000 1.6248536 5 O -2.2900599 -0.0000000 0.0000000 0.0000000 -2.2900599 0.0000000 0.0000000 0.0000000 -2.5344756 6 O -2.2900599 -0.0000000 0.0000000 0.0000000 -2.2900599 0.0000000 0.0000000 0.0000000 -2.5344756 7 O -2.2900599 -0.0000000 0.0000000 0.0000000 -2.2900599 0.0000000 0.0000000 0.0000000 -2.5344756 8 O -2.2900599 -0.0000000 0.0000000 0.0000000 -2.2900599 0.0000000 0.0000000 0.0000000 -2.5344756 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000010 (yyy) 0.00000010 (yyy) 0.00000010 (yyy) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 0.80, Number of G-points: 289, Lambda: 0.19 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/90) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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 0.682 ( 0.000 0.000 0.000) 0.000 0.682 ( 0.000 0.000 0.000) 0.000 2.118 ( 0.000 0.000 0.000) 0.000 2.118 ( 0.000 0.000 0.000) 0.000 2.487 ( 0.000 0.000 0.000) 0.000 2.487 ( 0.000 0.000 0.000) 0.000 3.968 ( 0.000 0.000 0.000) 0.000 4.776 ( 0.000 0.000 0.000) 0.000 5.548 ( 0.000 0.000 0.000) 0.000 8.147 ( 0.000 0.000 0.000) 0.000 8.147 ( 0.000 0.000 0.000) 0.000 8.843 ( 0.000 0.000 0.000) 0.000 8.843 ( 0.000 0.000 0.000) 0.000 11.089 ( 0.000 0.000 0.000) 0.000 11.089 ( 0.000 0.000 0.000) 0.000 11.519 ( 0.000 0.000 0.000) 0.000 11.519 ( 0.000 0.000 0.000) 0.000 15.686 ( 0.000 0.000 0.000) 0.000 17.584 ( 0.000 0.000 0.000) 0.000 18.065 ( 0.000 0.000 0.000) 0.000 19.361 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/90) ======================= q-point: ( 0.06 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.210 ( 9.248 5.340 0.000) 10.679 0.545 ( 22.649 13.076 0.000) 26.152 0.954 ( 36.728 21.205 0.000) 42.410 0.963 ( 20.302 11.721 0.000) 23.442 1.320 ( 40.695 23.495 0.000) 46.991 2.078 ( -3.495 -2.018 0.000) 4.036 2.109 ( -0.755 -0.436 0.000) 0.872 2.501 ( 1.277 0.738 0.000) 1.475 2.665 ( 8.535 4.928 0.000) 9.855 3.917 ( -4.503 -2.600 0.000) 5.199 4.782 ( 0.737 0.425 0.000) 0.851 5.503 ( -3.871 -2.235 0.000) 4.470 8.199 ( 4.388 2.534 0.000) 5.067 8.649 ( 39.994 23.091 0.000) 46.181 8.894 ( 4.253 2.455 0.000) 4.911 10.992 ( -8.199 -4.734 0.000) 9.468 11.053 ( -3.099 -1.789 0.000) 3.578 11.425 ( -7.950 -4.590 0.000) 9.180 11.484 ( -2.987 -1.724 0.000) 3.449 13.212 ( 1.663 0.960 0.000) 1.920 15.725 ( 3.280 1.894 0.000) 3.787 17.366 ( -17.744 -10.244 0.000) 20.489 17.993 ( -6.164 -3.559 0.000) 7.118 19.263 ( -8.359 -4.826 0.000) 9.652 ======================= Grid point 2 (3/90) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.428 ( 9.582 5.532 0.000) 11.065 1.022 ( 18.331 10.584 0.000) 21.167 1.477 ( 22.764 13.143 0.000) 26.286 1.563 ( 14.596 8.427 0.000) 16.854 1.959 ( -6.697 -3.867 0.000) 7.733 2.084 ( -1.376 -0.795 0.000) 1.589 2.264 ( 39.129 22.591 0.000) 45.183 2.551 ( 3.255 1.879 0.000) 3.758 3.067 ( 27.264 15.741 0.000) 31.482 3.760 ( -9.059 -5.230 0.000) 10.460 4.823 ( 3.129 1.807 0.000) 3.613 5.374 ( -7.151 -4.128 0.000) 8.257 8.338 ( 7.251 4.186 0.000) 8.372 9.027 ( 6.887 3.976 0.000) 7.953 9.768 ( 52.543 30.336 0.000) 60.672 10.730 ( -14.034 -8.103 0.000) 16.205 10.956 ( -5.052 -2.917 0.000) 5.834 11.171 ( -13.585 -7.843 0.000) 15.686 11.391 ( -4.790 -2.765 0.000) 5.531 13.261 ( 2.475 1.429 0.000) 2.858 15.829 ( 5.464 3.155 0.000) 6.310 16.851 ( -24.855 -14.350 0.000) 28.700 17.790 ( -11.257 -6.499 0.000) 12.999 18.994 ( -14.492 -8.367 0.000) 16.734 ======================= Grid point 3 (4/90) ======================= q-point: ( 0.19 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.649 ( 9.562 5.521 0.000) 11.041 1.376 ( 12.232 7.062 0.000) 14.124 1.697 ( -0.451 -0.260 0.000) 0.521 1.773 ( -9.297 -5.367 0.000) 10.735 1.978 ( 20.297 11.719 0.000) 23.437 2.048 ( -1.778 -1.027 0.000) 2.054 2.657 ( 6.014 3.472 0.000) 6.944 3.063 ( 29.141 16.824 0.000) 33.649 3.482 ( -12.875 -7.434 0.000) 14.867 3.851 ( 35.840 20.692 0.000) 41.384 4.945 ( 7.363 4.251 0.000) 8.502 5.190 ( -7.791 -4.498 0.000) 8.997 8.515 ( 7.749 4.474 0.000) 8.948 9.189 ( 6.732 3.887 0.000) 7.774 10.365 ( -16.548 -9.554 0.000) 19.108 10.819 ( -16.479 -9.514 0.000) 19.028 10.834 ( -5.235 -3.023 0.000) 6.045 10.933 ( 46.214 26.681 0.000) 53.363 11.280 ( -4.477 -2.585 0.000) 5.170 13.323 ( 2.920 1.686 0.000) 3.372 15.967 ( 6.304 3.640 0.000) 7.279 16.301 ( -21.562 -12.449 0.000) 24.898 17.488 ( -14.606 -8.433 0.000) 16.866 18.617 ( -17.788 -10.270 0.000) 20.540 ======================= Grid point 4 (5/90) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.862 ( 8.673 5.007 0.000) 10.015 1.531 ( -11.289 -6.518 0.000) 13.036 1.590 ( 6.576 3.797 0.000) 7.593 1.623 ( -5.337 -3.081 0.000) 6.163 2.004 ( -1.933 -1.116 0.000) 2.232 2.404 ( 16.650 9.613 0.000) 19.226 2.823 ( 8.048 4.647 0.000) 9.293 3.127 ( -17.082 -9.862 0.000) 19.725 3.576 ( 15.437 8.913 0.000) 17.825 4.684 ( 34.899 20.149 0.000) 40.297 4.914 ( -9.450 -5.456 0.000) 10.911 5.297 ( 16.641 9.608 0.000) 19.215 8.683 ( 6.744 3.894 0.000) 7.788 9.324 ( 4.984 2.877 0.000) 5.755 9.980 ( -16.273 -9.395 0.000) 18.791 10.437 ( -16.088 -9.288 0.000) 18.577 10.723 ( -4.350 -2.512 0.000) 5.023 11.194 ( -2.963 -1.711 0.000) 3.421 11.872 ( 35.019 20.218 0.000) 40.437 13.394 ( 3.123 1.803 0.000) 3.606 15.890 ( -13.957 -8.058 0.000) 16.116 16.111 ( 6.075 3.507 0.000) 7.015 17.131 ( -16.065 -9.275 0.000) 18.550 18.191 ( -18.821 -10.866 0.000) 21.733 ======================= Grid point 5 (6/90) ======================= q-point: ( 0.31 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 1.041 ( 6.732 3.887 0.000) 7.773 1.258 ( -12.204 -7.046 0.000) 14.093 1.480 ( -6.680 -3.857 0.000) 7.713 1.697 ( 3.120 1.801 0.000) 3.602 1.960 ( -1.844 -1.064 0.000) 2.129 2.718 ( -17.846 -10.303 0.000) 20.607 2.743 ( 12.715 7.341 0.000) 14.682 3.011 ( 7.904 4.563 0.000) 9.127 3.811 ( 6.035 3.484 0.000) 6.969 4.689 ( -9.354 -5.401 0.000) 10.801 5.426 ( 29.038 16.765 0.000) 33.530 5.749 ( 20.792 12.004 0.000) 24.009 8.830 ( 6.171 3.563 0.000) 7.126 9.430 ( 4.550 2.627 0.000) 5.254 9.635 ( -13.297 -7.677 0.000) 15.354 10.105 ( -12.176 -7.030 0.000) 14.059 10.628 ( -4.026 -2.324 0.000) 4.648 11.133 ( -2.712 -1.566 0.000) 3.132 12.554 ( 24.460 14.122 0.000) 28.243 13.465 ( 3.007 1.736 0.000) 3.472 15.651 ( -7.168 -4.138 0.000) 8.276 16.241 ( 5.050 2.916 0.000) 5.831 16.762 ( -15.622 -9.019 0.000) 18.039 17.763 ( -18.049 -10.420 0.000) 20.841 ======================= Grid point 6 (7/90) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.981 ( -11.435 -6.602 0.000) 13.204 1.167 ( 4.149 2.395 0.000) 4.791 1.330 ( -5.987 -3.457 0.000) 6.914 1.748 ( 1.504 0.868 0.000) 1.737 1.921 ( -1.525 -0.880 0.000) 1.760 2.331 ( -15.168 -8.757 0.000) 17.515 2.989 ( 8.629 4.982 0.000) 9.964 3.173 ( 5.989 3.458 0.000) 6.916 3.896 ( 1.949 1.125 0.000) 2.250 4.501 ( -6.684 -3.859 0.000) 7.718 6.004 ( 20.711 11.957 0.000) 23.915 6.197 ( 17.165 9.910 0.000) 19.820 8.973 ( 6.276 3.623 0.000) 7.246 9.379 ( -8.795 -5.078 0.000) 10.156 9.546 ( 5.520 3.187 0.000) 6.373 9.890 ( -6.476 -3.739 0.000) 7.477 10.530 ( -4.499 -2.597 0.000) 5.195 11.057 ( -3.882 -2.241 0.000) 4.483 13.015 ( 15.872 9.164 0.000) 18.328 13.531 ( 2.656 1.534 0.000) 3.067 15.536 ( -3.332 -1.924 0.000) 3.848 16.339 ( 3.378 1.950 0.000) 3.901 16.429 ( -12.798 -7.389 0.000) 14.778 17.377 ( -14.963 -8.639 0.000) 17.278 ======================= Grid point 7 (8/90) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.753 ( -7.791 -4.498 0.000) 8.996 1.217 ( -3.563 -2.057 0.000) 4.114 1.234 ( 1.773 1.023 0.000) 2.047 1.773 ( 0.715 0.413 0.000) 0.825 1.892 ( -0.938 -0.542 0.000) 1.083 2.047 ( -8.925 -5.153 0.000) 10.306 3.139 ( 4.376 2.527 0.000) 5.053 3.280 ( 3.174 1.833 0.000) 3.665 3.919 ( 0.325 0.188 0.000) 0.375 4.387 ( -3.164 -1.827 0.000) 3.654 6.368 ( 10.679 6.165 0.000) 12.331 6.509 ( 9.411 5.434 0.000) 10.867 9.107 ( 4.806 2.775 0.000) 5.550 9.231 ( -4.091 -2.362 0.000) 4.724 9.671 ( 4.729 2.730 0.000) 5.460 9.797 ( -2.025 -1.169 0.000) 2.338 10.430 ( -3.743 -2.161 0.000) 4.322 10.964 ( -3.694 -2.133 0.000) 4.266 13.292 ( 8.140 4.700 0.000) 9.400 13.583 ( 1.778 1.026 0.000) 2.052 15.479 ( -1.750 -1.010 0.000) 2.020 16.194 ( -7.130 -4.116 0.000) 8.232 16.394 ( 1.374 0.793 0.000) 1.586 17.098 ( -8.618 -4.976 0.000) 9.951 ======================= Grid point 8 (9/90) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.656 ( 0.000 0.000 0.000) 0.000 1.175 ( 0.000 0.000 0.000) 0.000 1.254 ( 0.000 0.000 0.000) 0.000 1.781 ( 0.000 0.000 0.000) 0.000 1.881 ( 0.000 0.000 0.000) 0.000 1.941 ( 0.000 0.000 0.000) 0.000 3.190 ( 0.000 0.000 0.000) 0.000 3.317 ( 0.000 0.000 0.000) 0.000 3.921 ( 0.000 0.000 0.000) 0.000 4.352 ( 0.000 0.000 0.000) 0.000 6.491 ( 0.000 0.000 0.000) 0.000 6.618 ( 0.000 0.000 0.000) 0.000 9.168 ( 0.000 0.000 0.000) 0.000 9.185 ( 0.000 0.000 0.000) 0.000 9.732 ( 0.000 0.000 0.000) 0.000 9.777 ( 0.000 0.000 0.000) 0.000 10.382 ( 0.000 0.000 0.000) 0.000 10.916 ( 0.000 0.000 0.000) 0.000 13.387 ( 0.000 0.000 0.000) 0.000 13.605 ( 0.000 0.000 0.000) 0.000 15.457 ( 0.000 0.000 0.000) 0.000 16.111 ( 0.000 0.000 0.000) 0.000 16.408 ( 0.000 0.000 0.000) 0.000 16.997 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 18 (10/90) ======================= q-point: ( 0.06 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.368 ( 5.463 9.462 0.000) 10.926 0.925 ( 12.134 21.017 0.000) 24.268 1.359 ( 14.260 24.699 0.000) 28.520 1.447 ( 12.117 20.987 0.000) 24.233 1.998 ( -3.350 -5.802 0.000) 6.699 2.004 ( 22.909 39.680 0.000) 45.819 2.092 ( -0.765 -1.326 0.000) 1.531 2.536 ( 1.717 2.974 0.000) 3.434 2.908 ( 12.329 21.355 0.000) 24.659 3.811 ( -4.597 -7.961 0.000) 9.193 4.806 ( 1.297 2.247 0.000) 2.594 5.415 ( -3.728 -6.457 0.000) 7.456 8.304 ( 4.397 7.616 0.000) 8.795 8.993 ( 4.160 7.206 0.000) 8.321 9.437 ( 29.484 51.068 0.000) 58.968 10.811 ( -7.491 -12.975 0.000) 14.982 10.988 ( -2.607 -4.515 0.000) 5.214 11.248 ( -7.365 -12.756 0.000) 14.730 11.417 ( -2.599 -4.501 0.000) 5.198 13.246 ( 1.284 2.224 0.000) 2.568 15.796 ( 2.895 5.015 0.000) 5.790 17.003 ( -13.946 -24.156 0.000) 27.893 17.855 ( -5.824 -10.087 0.000) 11.647 19.079 ( -7.598 -13.161 0.000) 15.197 ======================= Grid point 19 (11/90) ======================= q-point: ( 0.12 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.569 ( 7.305 8.266 0.000) 11.031 1.304 ( 9.726 15.247 0.000) 18.085 1.685 ( 2.742 3.025 0.000) 4.082 1.849 ( -6.407 -7.040 0.000) 9.519 1.865 ( 14.959 23.802 0.000) 28.113 2.058 ( -1.243 -1.821 0.000) 2.205 2.627 ( 3.769 6.072 0.000) 7.146 2.779 ( 26.129 26.872 0.000) 37.481 3.512 ( 22.524 25.418 0.000) 33.962 3.608 ( -4.600 -7.518 0.000) 8.813 4.889 ( 4.581 5.240 0.000) 6.960 5.253 ( -6.410 -7.861 0.000) 10.143 8.484 ( 5.583 10.167 0.000) 11.599 9.162 ( 5.177 9.303 0.000) 10.647 10.483 ( 3.983 5.460 0.000) 6.758 10.522 ( 21.078 19.740 0.000) 28.878 10.888 ( -3.389 -2.758 0.000) 4.370 10.939 ( -11.747 -14.852 0.000) 18.936 11.316 ( -3.569 -4.351 0.000) 5.627 13.294 ( 1.999 1.657 0.000) 2.597 15.916 ( 4.648 5.366 0.000) 7.099 16.486 ( -17.819 -20.566 0.000) 27.212 17.601 ( -10.326 -12.146 0.000) 15.942 18.757 ( -12.807 -14.949 0.000) 19.684 ======================= Grid point 20 (12/90) ======================= q-point: ( 0.19 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.778 ( 7.713 7.087 0.000) 10.475 1.549 ( 4.615 7.723 0.000) 8.997 1.642 ( -8.306 -6.312 0.000) 10.432 1.671 ( -3.489 -2.714 0.000) 4.420 2.015 ( -1.385 -2.255 0.000) 2.646 2.329 ( 11.819 22.235 0.000) 25.181 2.784 ( 5.075 9.161 0.000) 10.473 3.288 ( -13.280 -11.154 0.000) 17.343 3.385 ( 19.001 14.522 0.000) 23.915 4.320 ( 31.919 25.278 0.000) 40.716 5.001 ( -5.815 -3.414 0.000) 6.743 5.144 ( 9.462 4.975 0.000) 10.690 8.680 ( 3.977 11.713 0.000) 12.370 9.335 ( 2.884 10.463 0.000) 10.853 10.121 ( -13.764 -14.380 0.000) 19.906 10.569 ( -13.232 -14.909 0.000) 19.934 10.763 ( -3.526 -3.702 0.000) 5.112 11.221 ( -2.823 -3.196 0.000) 4.264 11.508 ( 33.743 29.221 0.000) 44.637 13.350 ( 3.022 0.858 0.000) 3.141 16.030 ( -14.222 -13.737 0.000) 19.773 16.055 ( 5.223 5.045 0.000) 7.262 17.270 ( -12.976 -13.245 0.000) 18.542 18.357 ( -15.438 -15.436 0.000) 21.832 ======================= Grid point 21 (13/90) ======================= q-point: ( 0.25 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.969 ( 6.844 5.568 0.000) 8.823 1.383 ( -10.714 -8.119 0.000) 13.443 1.552 ( -5.895 -3.801 0.000) 7.014 1.684 ( 2.100 4.397 0.000) 4.873 1.967 ( -1.265 -2.633 0.000) 2.921 2.712 ( 7.885 20.278 0.000) 21.757 2.842 ( -9.346 -11.253 0.000) 14.629 3.054 ( -1.912 11.677 0.000) 11.832 3.723 ( 9.318 5.802 0.000) 10.976 4.788 ( -9.052 -6.794 0.000) 11.318 5.088 ( 30.105 19.676 0.000) 35.964 5.514 ( 19.199 11.650 0.000) 22.457 8.849 ( 1.822 12.312 0.000) 12.446 9.467 ( 0.213 11.029 0.000) 11.031 9.754 ( -12.424 -12.748 0.000) 17.801 10.210 ( -11.494 -12.832 0.000) 17.227 10.670 ( -3.488 -2.679 0.000) 4.398 11.155 ( -1.955 -2.226 0.000) 2.962 12.272 ( 26.591 19.306 0.000) 32.861 13.416 ( 3.790 0.683 0.000) 3.851 15.730 ( -8.427 -7.461 0.000) 11.255 16.190 ( 4.852 4.294 0.000) 6.479 16.903 ( -13.665 -13.438 0.000) 19.165 17.930 ( -15.963 -15.055 0.000) 21.942 ======================= Grid point 22 (14/90) ======================= q-point: ( 0.31 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 1.111 ( -11.359 -7.506 0.000) 13.615 1.118 ( 4.893 3.718 0.000) 6.146 1.405 ( -6.454 -3.414 0.000) 7.301 1.739 ( 1.096 1.641 0.000) 1.974 1.920 ( -0.878 -3.033 0.000) 3.158 2.478 ( -14.058 -12.906 0.000) 19.084 3.004 ( 3.811 18.071 0.000) 18.468 3.219 ( 0.727 15.951 0.000) 15.968 3.865 ( 3.567 2.023 0.000) 4.101 4.582 ( -7.619 -4.896 0.000) 9.057 5.730 ( 24.718 13.205 0.000) 28.024 5.970 ( 19.691 9.670 0.000) 21.937 8.996 ( 1.104 12.264 0.000) 12.313 9.453 ( -8.919 -10.064 0.000) 13.447 9.577 ( -0.049 11.470 0.000) 11.470 9.937 ( -6.869 -9.382 0.000) 11.628 10.582 ( -4.058 -2.388 0.000) 4.708 11.095 ( -2.804 -2.242 0.000) 3.590 12.822 ( 18.907 12.834 0.000) 22.851 13.492 ( 3.659 1.465 0.000) 3.941 15.573 ( -4.054 -3.482 0.000) 5.344 16.303 ( 3.708 3.251 0.000) 4.931 16.545 ( -12.181 -12.577 0.000) 17.509 17.520 ( -14.409 -13.706 0.000) 19.886 ======================= Grid point 23 (15/90) ======================= q-point: ( 0.38 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.857 ( -9.798 -5.717 0.000) 11.344 1.211 ( 2.590 1.917 0.000) 3.223 1.275 ( -5.213 -1.980 0.000) 5.576 1.764 ( 0.871 0.225 0.000) 0.899 1.876 ( -0.291 -3.786 0.000) 3.797 2.150 ( -10.463 -8.722 0.000) 13.622 3.203 ( -0.361 15.673 0.000) 15.677 3.365 ( -2.330 15.488 0.000) 15.662 3.912 ( 0.932 0.578 0.000) 1.096 4.438 ( -4.918 -2.083 0.000) 5.342 6.189 ( 16.745 6.278 0.000) 17.883 6.347 ( 14.732 4.791 0.000) 15.492 9.129 ( 1.101 9.356 0.000) 9.420 9.256 ( -4.598 -5.116 0.000) 6.879 9.696 ( 0.664 10.429 0.000) 10.450 9.789 ( -1.831 -5.539 0.000) 5.834 10.482 ( -4.489 -2.221 0.000) 5.008 11.011 ( -3.943 -2.332 0.000) 4.581 13.190 ( 11.345 8.496 0.000) 14.174 13.567 ( 2.451 2.606 0.000) 3.578 15.499 ( -2.063 -1.745 0.000) 2.702 16.252 ( -7.873 -10.219 0.000) 12.900 16.379 ( 1.936 2.010 0.000) 2.791 17.180 ( -9.933 -10.803 0.000) 14.675 ======================= Grid point 24 (16/90) ======================= q-point: ( 0.44 0.06 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.686 ( -4.464 -2.014 0.000) 4.897 1.197 ( -2.424 0.085 0.000) 2.426 1.250 ( 0.711 0.597 0.000) 0.928 1.777 ( 0.676 -0.296 0.000) 0.738 1.833 ( 0.873 -5.162 0.000) 5.235 1.972 ( -3.489 -2.288 0.000) 4.172 3.304 ( -4.669 13.157 0.000) 13.961 3.442 ( -5.875 14.140 0.000) 15.312 3.922 ( 0.030 0.108 0.000) 0.112 4.370 ( -2.076 0.386 0.000) 2.112 6.426 ( 7.165 -0.469 0.000) 7.180 6.555 ( 6.703 -0.945 0.000) 6.769 9.140 ( 1.294 -5.946 0.000) 6.085 9.250 ( -3.069 10.374 0.000) 10.818 9.732 ( 1.904 -4.891 0.000) 5.248 9.799 ( -2.132 9.285 0.000) 9.527 10.401 ( -2.411 -0.772 0.000) 2.532 10.934 ( -2.302 -0.909 0.000) 2.475 13.381 ( 3.190 4.317 0.000) 5.368 13.619 ( 0.102 2.778 0.000) 2.780 15.460 ( -0.800 -0.885 0.000) 1.192 16.088 ( -1.123 -6.438 0.000) 6.535 16.411 ( 0.204 0.913 0.000) 0.935 16.985 ( -2.280 -6.203 0.000) 6.609 ======================= Grid point 35 (17/90) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.745 ( 5.251 9.095 0.000) 10.501 1.554 ( 4.806 8.325 0.000) 9.612 1.686 ( -1.464 -2.535 0.000) 2.927 1.686 ( -4.906 -8.497 0.000) 9.811 2.014 ( -1.456 -2.523 0.000) 2.913 2.358 ( 14.063 24.358 0.000) 28.127 2.794 ( 5.729 9.922 0.000) 11.457 3.277 ( 12.621 21.860 0.000) 25.242 3.351 ( -7.819 -13.543 0.000) 15.638 4.154 ( 19.552 33.866 0.000) 39.105 5.051 ( 6.501 11.261 0.000) 13.003 5.070 ( -5.820 -10.081 0.000) 11.641 8.717 ( 7.122 12.336 0.000) 14.244 9.374 ( 6.414 11.109 0.000) 12.828 10.169 ( -10.206 -17.678 0.000) 20.412 10.607 ( -10.265 -17.780 0.000) 20.530 10.771 ( -2.282 -3.952 0.000) 4.563 11.228 ( -2.440 -4.227 0.000) 4.881 11.353 ( 22.277 38.585 0.000) 44.554 13.325 ( 0.890 1.541 0.000) 1.780 16.035 ( 3.660 6.339 0.000) 7.320 16.087 ( -10.550 -18.272 0.000) 21.099 17.316 ( -9.340 -16.178 0.000) 18.681 18.414 ( -10.983 -19.023 0.000) 21.966 ======================= Grid point 36 (18/90) ======================= q-point: ( 0.19 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.923 ( 5.649 7.289 0.000) 9.222 1.457 ( -7.761 -9.490 0.000) 12.259 1.601 ( -4.060 -4.112 0.000) 5.779 1.695 ( 1.736 3.715 0.000) 4.101 1.960 ( -1.485 -3.157 0.000) 3.489 2.808 ( 9.401 24.479 0.000) 26.222 2.872 ( -5.847 -8.551 0.000) 10.359 3.198 ( 0.123 10.015 0.000) 10.016 3.626 ( 9.568 9.617 0.000) 13.565 4.832 ( 23.587 25.474 0.000) 34.717 4.858 ( -7.382 -8.432 0.000) 11.207 5.349 ( 13.275 13.280 0.000) 18.777 8.950 ( 3.959 14.210 0.000) 14.751 9.578 ( 2.851 12.901 0.000) 13.213 9.814 ( -10.895 -15.720 0.000) 19.126 10.255 ( -10.386 -15.840 0.000) 18.941 10.690 ( -2.434 -3.491 0.000) 4.256 11.156 ( -1.544 -3.174 0.000) 3.529 12.065 ( 22.113 26.325 0.000) 34.380 13.365 ( 2.529 1.078 0.000) 2.749 15.783 ( -7.787 -10.616 0.000) 13.166 16.162 ( 4.030 5.488 0.000) 6.809 16.969 ( -11.441 -16.607 0.000) 20.166 18.013 ( -13.160 -18.645 0.000) 22.822 ======================= Grid point 37 (19/90) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 1.077 ( 4.766 5.126 0.000) 6.999 1.213 ( -9.523 -8.789 0.000) 12.959 1.477 ( -5.511 -3.601 0.000) 6.583 1.733 ( 0.789 0.223 0.000) 0.820 1.901 ( -1.218 -3.852 0.000) 4.040 2.559 ( -11.703 -15.277 0.000) 19.245 3.164 ( 3.904 23.674 0.000) 23.993 3.411 ( 1.256 21.871 0.000) 21.907 3.814 ( 5.244 3.444 0.000) 6.274 4.660 ( -7.089 -5.430 0.000) 8.930 5.450 ( 23.176 16.204 0.000) 28.279 5.742 ( 17.181 10.693 0.000) 20.237 9.125 ( 0.360 12.783 0.000) 12.788 9.502 ( -8.991 -10.628 0.000) 13.921 9.723 ( -0.813 12.355 0.000) 12.382 9.958 ( -7.669 -10.680 0.000) 13.148 10.615 ( -2.781 -2.917 0.000) 4.030 11.105 ( -1.339 -2.821 0.000) 3.123 12.639 ( 18.926 17.744 0.000) 25.943 13.439 ( 4.154 2.145 0.000) 4.675 15.603 ( -4.256 -5.201 0.000) 6.720 16.278 ( 3.563 4.366 0.000) 5.635 16.603 ( -11.409 -16.287 0.000) 19.885 17.601 ( -13.162 -17.526 0.000) 21.918 ======================= Grid point 38 (20/90) ======================= q-point: ( 0.31 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.964 ( -9.656 -7.047 0.000) 11.954 1.185 ( 3.024 2.912 0.000) 4.198 1.350 ( -5.555 -1.956 0.000) 5.890 1.738 ( 1.084 -2.102 0.000) 2.365 1.841 ( -0.839 -4.645 0.000) 4.720 2.225 ( -10.121 -12.002 0.000) 15.700 3.414 ( -0.918 21.399 0.000) 21.419 3.627 ( -3.300 24.131 0.000) 24.356 3.896 ( 2.043 1.233 0.000) 2.387 4.516 ( -5.775 -0.834 0.000) 5.835 5.937 ( 19.206 7.092 0.000) 20.473 6.117 ( 16.375 4.729 0.000) 17.045 9.154 ( -2.251 -6.345 0.000) 6.733 9.373 ( -4.437 11.270 0.000) 12.112 9.718 ( -1.940 -8.027 0.000) 8.258 9.879 ( -3.114 13.567 0.000) 13.920 10.530 ( -3.717 -2.871 0.000) 4.697 11.042 ( -2.579 -3.032 0.000) 3.980 13.075 ( 13.780 12.787 0.000) 18.799 13.546 ( 4.071 4.408 0.000) 6.000 15.514 ( -2.109 -2.443 0.000) 3.227 16.268 ( -8.726 -14.907 0.000) 17.273 16.367 ( 2.348 3.097 0.000) 3.886 17.227 ( -10.590 -15.252 0.000) 18.568 ======================= Grid point 39 (21/90) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.758 ( -6.984 -4.059 0.000) 8.078 1.242 ( 1.273 1.174 0.000) 1.732 1.256 ( -4.068 0.232 0.000) 4.075 1.731 ( 1.785 -4.443 0.000) 4.788 1.781 ( -0.491 -4.576 0.000) 4.602 2.001 ( -4.739 -6.194 0.000) 7.799 3.561 ( -4.983 18.257 0.000) 18.925 3.769 ( -8.342 24.183 0.000) 25.581 3.922 ( 0.293 0.415 0.000) 0.508 4.444 ( -4.527 3.768 0.000) 5.890 6.243 ( 12.591 -1.062 0.000) 12.635 6.378 ( 11.605 -1.943 0.000) 11.767 9.041 ( 0.517 -9.799 0.000) 9.812 9.455 ( -4.328 15.959 0.000) 16.535 9.633 ( 1.592 -7.759 0.000) 7.921 9.973 ( -3.467 14.531 0.000) 14.939 10.439 ( -3.324 -2.238 0.000) 4.007 10.964 ( -2.753 -2.510 0.000) 3.725 13.363 ( 6.540 8.977 0.000) 11.107 13.651 ( 1.499 6.026 0.000) 6.209 15.467 ( -1.308 -1.464 0.000) 1.963 16.028 ( -2.854 -11.968 0.000) 12.304 16.418 ( 0.618 1.816 0.000) 1.919 16.956 ( -4.642 -11.325 0.000) 12.239 ======================= Grid point 40 (22/90) ======================= q-point: ( 0.44 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.672 ( -0.247 0.428 0.000) 0.494 1.221 ( -1.338 2.318 0.000) 2.676 1.258 ( -0.086 0.149 0.000) 0.173 1.716 ( 3.346 -5.796 0.000) 6.693 1.755 ( 1.259 -2.180 0.000) 2.517 1.933 ( 1.098 -1.901 0.000) 2.195 3.609 ( -8.917 15.445 0.000) 17.834 3.818 ( -12.996 22.510 0.000) 25.992 3.925 ( -0.136 0.236 0.000) 0.272 4.425 ( -3.497 6.058 0.000) 6.995 6.347 ( 4.255 -7.370 0.000) 8.510 6.469 ( 4.345 -7.525 0.000) 8.689 8.996 ( 4.566 -7.909 0.000) 9.132 9.502 ( -7.982 13.826 0.000) 15.964 9.610 ( 3.872 -6.707 0.000) 7.745 10.021 ( -7.000 12.124 0.000) 13.999 10.394 ( 0.077 -0.134 0.000) 0.154 10.922 ( 0.272 -0.471 0.000) 0.544 13.466 ( -2.444 4.233 0.000) 4.888 13.697 ( -2.876 4.981 0.000) 5.751 15.445 ( 0.303 -0.525 0.000) 0.606 15.943 ( 4.555 -7.889 0.000) 9.109 16.430 ( -0.582 1.009 0.000) 1.165 16.858 ( 3.658 -6.335 0.000) 7.316 ======================= Grid point 53 (23/90) ======================= q-point: ( 0.19 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 1.061 ( 3.633 6.292 0.000) 7.265 1.253 ( -6.189 -10.719 0.000) 12.377 1.510 ( -2.809 -4.865 0.000) 5.617 1.724 ( -0.221 -0.383 0.000) 0.442 1.892 ( -2.080 -3.603 0.000) 4.161 2.583 ( -9.593 -16.615 0.000) 19.186 3.265 ( 11.829 20.488 0.000) 23.658 3.526 ( 10.725 18.576 0.000) 21.450 3.777 ( 3.349 5.800 0.000) 6.697 4.700 ( -3.991 -6.913 0.000) 7.982 5.317 ( 13.089 22.671 0.000) 26.178 5.638 ( 8.661 15.002 0.000) 17.323 9.190 ( 4.215 7.300 0.000) 8.430 9.535 ( -5.694 -9.862 0.000) 11.387 9.793 ( 2.988 5.175 0.000) 5.976 9.982 ( -4.686 -8.117 0.000) 9.373 10.623 ( -1.935 -3.352 0.000) 3.871 11.098 ( -1.541 -2.669 0.000) 3.082 12.558 ( 13.349 23.121 0.000) 26.698 13.410 ( 2.199 3.809 0.000) 4.398 15.614 ( -3.648 -6.318 0.000) 7.296 16.269 ( 2.941 5.093 0.000) 5.881 16.620 ( -10.406 -18.023 0.000) 20.812 17.627 ( -11.346 -19.652 0.000) 22.692 ======================= Grid point 54 (24/90) ======================= q-point: ( 0.25 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 1.036 ( -7.418 -8.881 0.000) 11.571 1.168 ( 2.771 3.830 0.000) 4.727 1.413 ( -3.817 -2.646 0.000) 4.645 1.697 ( -0.265 -3.478 0.000) 3.488 1.818 ( -1.786 -4.395 0.000) 4.744 2.261 ( -9.121 -14.049 0.000) 16.750 3.601 ( 4.069 18.692 0.000) 19.130 3.868 ( 2.778 2.169 0.000) 3.524 3.879 ( 4.688 24.044 0.000) 24.496 4.602 ( -3.187 0.528 0.000) 3.231 5.720 ( 13.970 10.635 0.000) 17.557 5.924 ( 11.078 7.221 0.000) 13.224 9.127 ( -5.048 -10.554 0.000) 11.699 9.539 ( 0.826 11.899 0.000) 11.928 9.679 ( -4.414 -9.986 0.000) 10.918 10.045 ( 0.984 12.253 0.000) 12.292 10.551 ( -2.535 -3.610 0.000) 4.411 11.043 ( -1.591 -3.383 0.000) 3.739 12.989 ( 12.949 17.379 0.000) 21.672 13.522 ( 4.618 6.458 0.000) 7.939 15.522 ( -1.943 -2.964 0.000) 3.544 16.265 ( -9.734 -17.237 0.000) 19.795 16.360 ( 2.412 3.814 0.000) 4.513 17.246 ( -10.697 -17.694 0.000) 20.676 ======================= Grid point 55 (25/90) ======================= q-point: ( 0.31 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.831 ( -6.984 -6.276 0.000) 9.390 1.232 ( 1.470 1.718 0.000) 2.261 1.332 ( -3.985 0.149 0.000) 3.988 1.654 ( 0.694 -5.795 0.000) 5.837 1.746 ( -1.010 -4.864 0.000) 4.968 2.013 ( -5.599 -9.053 0.000) 10.644 3.780 ( -1.254 13.250 0.000) 13.309 3.917 ( 1.096 0.963 0.000) 1.459 4.149 ( -3.489 27.377 0.000) 27.599 4.600 ( -4.058 10.584 0.000) 11.335 6.002 ( 12.705 -0.753 0.000) 12.727 6.147 ( 11.271 -1.979 0.000) 11.443 8.948 ( -2.217 -10.901 0.000) 11.124 9.542 ( -0.737 -8.080 0.000) 8.113 9.673 ( -1.669 15.013 0.000) 15.105 10.171 ( -1.655 13.859 0.000) 13.957 10.464 ( -2.988 -3.813 0.000) 4.844 10.972 ( -2.113 -4.024 0.000) 4.545 13.338 ( 9.041 13.463 0.000) 16.217 13.681 ( 3.949 9.105 0.000) 9.924 15.475 ( -1.308 -1.580 0.000) 2.051 15.961 ( -5.721 -15.465 0.000) 16.489 16.424 ( 1.176 2.532 0.000) 2.792 16.926 ( -6.959 -14.446 0.000) 16.035 ======================= Grid point 56 (26/90) ======================= q-point: ( 0.38 0.19 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.693 ( -3.076 -2.622 0.000) 4.042 1.257 ( 0.400 0.435 0.000) 0.591 1.284 ( -2.907 2.544 0.000) 3.863 1.612 ( 1.708 -5.888 0.000) 6.131 1.698 ( 1.159 -4.450 0.000) 4.598 1.894 ( -0.501 -4.689 0.000) 4.716 3.846 ( -3.488 9.004 0.000) 9.656 3.931 ( -0.110 0.533 0.000) 0.544 4.295 ( -11.620 27.599 0.000) 29.945 4.640 ( -7.815 16.366 0.000) 18.136 6.143 ( 9.241 -9.009 0.000) 12.905 6.266 ( 8.813 -9.223 0.000) 12.757 8.848 ( 2.221 -8.940 0.000) 9.211 9.486 ( 2.333 -6.569 0.000) 6.971 9.764 ( -5.179 14.266 0.000) 15.177 10.255 ( -4.700 13.058 0.000) 13.878 10.389 ( -1.087 -2.783 0.000) 2.987 10.907 ( -0.539 -3.278 0.000) 3.322 13.545 ( 1.214 8.988 0.000) 9.070 13.806 ( -0.994 9.124 0.000) 9.178 15.441 ( -0.771 -1.068 0.000) 1.317 15.786 ( 1.714 -11.966 0.000) 12.088 16.450 ( -0.311 1.418 0.000) 1.452 16.742 ( 0.157 -9.763 0.000) 9.764 ======================= Grid point 70 (27/90) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.862 ( -4.816 -8.342 0.000) 9.632 1.227 ( 1.219 2.111 0.000) 2.437 1.373 ( -0.774 -1.341 0.000) 1.549 1.613 ( -2.545 -4.408 0.000) 5.090 1.728 ( -2.622 -4.541 0.000) 5.244 2.016 ( -5.852 -10.135 0.000) 11.703 3.862 ( 4.168 7.219 0.000) 8.336 3.905 ( 0.962 1.667 0.000) 1.925 4.338 ( 12.228 21.179 0.000) 24.455 4.710 ( 5.720 9.908 0.000) 11.441 5.869 ( 2.464 4.268 0.000) 4.929 6.022 ( 1.466 2.539 0.000) 2.932 8.911 ( -5.668 -9.817 0.000) 11.335 9.507 ( -3.902 -6.759 0.000) 7.804 9.769 ( 5.864 10.157 0.000) 11.728 10.262 ( 5.350 9.266 0.000) 10.700 10.469 ( -2.609 -4.519 0.000) 5.218 10.967 ( -2.431 -4.211 0.000) 4.862 13.326 ( 9.188 15.913 0.000) 18.375 13.693 ( 5.837 10.110 0.000) 11.675 15.478 ( -0.935 -1.619 0.000) 1.870 15.931 ( -9.051 -15.677 0.000) 18.102 16.427 ( 1.580 2.737 0.000) 3.161 16.914 ( -8.690 -15.051 0.000) 17.380 ======================= Grid point 71 (28/90) ======================= q-point: ( 0.31 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.715 ( -3.796 -5.269 0.000) 6.494 1.255 ( 0.484 0.642 0.000) 0.804 1.357 ( -1.838 2.355 0.000) 2.988 1.542 ( 0.025 -4.632 0.000) 4.632 1.643 ( -1.105 -5.382 0.000) 5.494 1.864 ( -2.406 -5.884 0.000) 6.357 3.926 ( -0.063 2.468 0.000) 2.469 3.939 ( 0.288 1.498 0.000) 1.526 4.692 ( 0.250 26.432 0.000) 26.433 4.930 ( -0.276 20.594 0.000) 20.596 5.903 ( 4.998 -9.066 0.000) 10.352 6.034 ( 4.426 -9.274 0.000) 10.276 8.757 ( -1.707 -7.795 0.000) 7.980 9.411 ( -0.589 -4.932 0.000) 4.967 9.935 ( 0.907 11.077 0.000) 11.114 10.378 ( -2.165 -4.796 0.000) 5.262 10.415 ( 0.741 10.577 0.000) 10.603 10.880 ( -1.759 -5.207 0.000) 5.496 13.595 ( 5.083 11.538 0.000) 12.608 13.891 ( 3.520 11.043 0.000) 11.591 15.450 ( -1.150 -0.939 0.000) 1.485 15.668 ( -3.567 -13.360 0.000) 13.828 16.466 ( 0.357 1.649 0.000) 1.687 16.669 ( -3.906 -10.844 0.000) 11.526 ======================= Grid point 72 (29/90) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.651 ( 0.910 -1.577 0.000) 1.821 1.261 ( -0.016 0.028 0.000) 0.033 1.353 ( -2.385 4.131 0.000) 4.771 1.522 ( 1.736 -3.007 0.000) 3.472 1.601 ( 2.840 -4.919 0.000) 5.680 1.815 ( 1.772 -3.069 0.000) 3.544 3.942 ( -1.089 1.887 0.000) 2.179 3.942 ( -0.331 0.573 0.000) 0.662 4.834 ( -14.612 25.309 0.000) 29.224 5.042 ( -12.414 21.501 0.000) 24.828 5.894 ( 8.775 -15.199 0.000) 17.550 6.020 ( 8.513 -14.745 0.000) 17.026 8.703 ( 3.020 -5.231 0.000) 6.040 9.383 ( 2.062 -3.572 0.000) 4.124 10.005 ( -5.492 9.513 0.000) 10.984 10.327 ( 1.993 -3.453 0.000) 3.987 10.481 ( -5.402 9.357 0.000) 10.804 10.831 ( 2.449 -4.242 0.000) 4.899 13.701 ( -3.500 6.062 0.000) 7.000 13.985 ( -4.497 7.789 0.000) 8.994 15.427 ( 0.133 -0.231 0.000) 0.267 15.571 ( 5.114 -8.858 0.000) 10.228 16.474 ( -0.550 0.953 0.000) 1.100 16.581 ( 3.462 -5.996 0.000) 6.924 ======================= Grid point 88 (30/90) ======================= q-point: ( 0.31 0.31 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.634 ( -1.367 -2.367 0.000) 2.733 1.261 ( 0.062 0.108 0.000) 0.124 1.419 ( 1.958 3.391 0.000) 3.915 1.484 ( -0.606 -1.050 0.000) 1.213 1.537 ( -2.795 -4.841 0.000) 5.590 1.782 ( -1.274 -2.207 0.000) 2.549 3.949 ( 0.380 0.658 0.000) 0.760 3.957 ( 0.052 0.090 0.000) 0.104 5.174 ( 11.640 20.161 0.000) 23.280 5.341 ( 10.541 18.257 0.000) 21.081 5.657 ( -8.198 -14.199 0.000) 16.396 5.792 ( -7.874 -13.638 0.000) 15.747 8.649 ( -1.618 -2.803 0.000) 3.236 9.347 ( -0.911 -1.578 0.000) 1.822 10.117 ( 4.063 7.037 0.000) 8.125 10.275 ( -2.983 -5.167 0.000) 5.966 10.595 ( 4.217 7.303 0.000) 8.433 10.768 ( -3.299 -5.714 0.000) 6.598 13.765 ( 2.730 4.728 0.000) 5.460 14.072 ( 3.236 5.605 0.000) 6.472 15.436 ( -0.386 -0.668 0.000) 0.771 15.464 ( -3.272 -5.668 0.000) 6.545 16.488 ( 0.250 0.433 0.000) 0.500 16.515 ( -2.322 -4.022 0.000) 4.644 ======================= Grid point 271 (31/90) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.231 ( 0.000 0.000 11.054) 11.054 0.231 ( -0.000 -0.000 11.054) 11.054 0.613 ( 0.000 -0.000 -6.353) 6.353 0.613 ( -0.000 0.000 -6.353) 6.353 1.190 ( 0.000 0.000 57.522) 57.522 2.185 ( 0.000 0.000 5.917) 5.917 2.185 ( 0.000 0.000 5.917) 5.917 2.443 ( -0.000 -0.000 -4.216) 4.216 2.443 ( 0.000 -0.000 -4.216) 4.216 3.349 ( 0.000 0.000 -45.239) 45.239 5.225 ( -0.000 0.000 28.653) 28.653 6.075 ( 0.000 -0.000 -10.942) 10.942 8.237 ( -0.000 0.000 8.490) 8.490 8.237 ( -0.000 0.000 8.490) 8.490 8.726 ( -0.000 0.000 -10.594) 10.594 8.726 ( -0.000 -0.000 -10.594) 10.594 11.168 ( 0.000 0.000 6.935) 6.935 11.168 ( 0.000 0.000 6.935) 6.935 11.468 ( 0.000 0.000 -4.904) 4.904 11.468 ( 0.000 -0.000 -4.904) 4.904 17.637 ( 0.000 0.000 5.157) 5.157 17.967 ( 0.000 0.000 -8.284) 8.284 19.000 ( 0.000 0.000 7.924) 7.924 19.311 ( -0.000 0.000 -4.809) 4.809 ======================= Grid point 272 (32/90) ======================= q-point: ( 0.06 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.604 ( 21.434 12.375 5.392) 25.331 0.823 ( 20.345 11.746 15.067) 27.909 0.894 ( 19.822 11.444 -6.200) 23.713 1.219 ( 35.881 20.716 -8.448) 42.285 1.328 ( 15.467 8.930 44.660) 48.098 2.183 ( -0.062 -0.036 6.479) 6.479 2.186 ( 1.280 0.739 9.055) 9.175 2.455 ( 1.189 0.686 -4.334) 4.546 2.568 ( 9.958 5.749 -7.345) 13.644 3.342 ( -0.530 -0.306 -43.026) 43.030 5.175 ( -3.736 -2.157 25.064) 25.432 5.670 ( -13.973 -8.067 6.242) 17.300 8.289 ( 4.345 2.508 8.445) 9.823 8.776 ( 4.227 2.440 -10.603) 11.673 8.806 ( 44.214 25.527 15.767) 53.433 10.583 ( 70.736 40.839 -86.688) 119.106 11.132 ( -3.033 -1.751 6.989) 7.817 11.159 ( 10.235 5.909 -8.187) 14.377 11.378 ( -7.401 -4.273 -4.858) 9.830 11.433 ( -2.975 -1.718 -4.895) 5.981 17.334 ( -48.547 -28.028 28.980) 63.105 17.398 ( -19.348 -11.171 2.943) 22.534 18.364 ( -18.723 -10.810 36.815) 42.693 19.191 ( -9.827 -5.674 -7.254) 13.468 ======================= Grid point 273 (33/90) ======================= q-point: ( 0.12 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 1.021 ( 2.903 1.676 33.493) 33.660 1.072 ( 18.277 10.552 4.685) 21.618 1.377 ( 20.340 11.743 -8.115) 24.849 1.726 ( 11.152 6.439 18.721) 22.722 1.766 ( 5.626 3.248 -13.203) 14.715 2.190 ( 0.981 0.566 8.536) 8.610 2.434 ( 22.986 13.271 9.818) 28.300 2.504 ( 3.174 1.833 -4.590) 5.874 3.001 ( 28.682 16.560 -5.933) 33.647 3.343 ( 1.812 1.046 -32.146) 32.214 5.082 ( -3.670 -2.119 17.770) 18.268 5.422 ( -9.561 -5.520 2.261) 11.269 8.425 ( 7.147 4.126 8.299) 11.704 8.908 ( 6.842 3.950 -10.633) 13.247 9.979 ( 51.751 29.879 20.661) 63.228 10.752 ( -12.407 -7.163 1.004) 14.362 11.037 ( -4.911 -2.836 7.151) 9.127 11.141 ( -11.615 -6.706 -2.457) 13.635 11.340 ( -4.773 -2.756 -4.866) 7.352 12.152 ( 38.607 22.290 -71.646) 84.383 16.472 ( -24.255 -14.004 30.988) 41.769 16.850 ( -25.804 -14.898 -0.438) 29.799 18.049 ( -12.800 -7.390 24.171) 28.332 18.894 ( -15.238 -8.798 -9.995) 20.236 ======================= Grid point 274 (34/90) ======================= q-point: ( 0.19 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 1.064 ( 1.299 0.750 27.812) 27.853 1.424 ( 12.081 6.975 4.608) 14.691 1.696 ( -7.515 -4.339 -7.032) 11.170 1.764 ( 11.707 6.759 -11.226) 17.571 1.823 ( -0.675 -0.390 13.612) 13.634 2.264 ( 6.726 3.883 11.482) 13.862 2.610 ( 6.159 3.556 -4.585) 8.462 2.834 ( 4.983 2.877 -21.398) 22.158 3.534 ( 16.861 9.735 5.217) 20.156 3.796 ( 36.291 20.953 -4.925) 42.194 5.041 ( 0.862 0.498 7.572) 7.637 5.206 ( -8.501 -4.908 0.694) 9.841 8.599 ( 7.537 4.351 7.977) 11.805 9.070 ( 6.750 3.897 -10.590) 13.149 10.408 ( -16.177 -9.340 4.104) 19.125 10.672 ( -8.102 -4.678 -7.790) 12.174 10.920 ( -4.989 -2.881 7.468) 9.432 11.229 ( -4.521 -2.610 -4.888) 7.151 11.247 ( 36.138 20.865 24.297) 48.287 12.792 ( 19.527 11.274 -42.739) 48.323 16.126 ( -7.912 -4.568 9.823) 13.414 16.296 ( -21.068 -12.164 -0.708) 24.338 17.730 ( -14.784 -8.535 21.069) 27.117 18.510 ( -17.763 -10.256 -10.537) 23.059 ======================= Grid point 275 (35/90) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 1.085 ( 0.470 0.272 15.926) 15.935 1.483 ( -10.491 -6.057 -4.642) 12.973 1.631 ( 6.177 3.566 3.953) 8.154 1.761 ( -3.954 -2.283 14.482) 15.185 1.903 ( 1.897 1.095 -7.758) 8.061 2.507 ( 12.778 7.378 7.889) 16.732 2.755 ( -8.687 -5.015 -25.962) 27.832 2.782 ( 8.434 4.869 -3.931) 10.502 3.889 ( 10.260 5.924 20.138) 23.365 4.552 ( 22.865 13.201 -10.847) 28.544 5.015 ( 1.948 1.125 7.410) 7.744 5.264 ( 14.574 8.414 -3.316) 17.152 8.761 ( 6.427 3.710 7.403) 10.482 9.207 ( 5.108 2.949 -10.316) 11.883 10.030 ( -16.029 -9.254 4.851) 19.134 10.346 ( -15.446 -8.918 -7.827) 19.478 10.815 ( -4.012 -2.316 7.991) 9.237 11.141 ( -3.104 -1.792 -5.101) 6.234 12.077 ( 31.731 18.320 18.860) 41.208 13.131 ( 10.990 6.345 -23.315) 26.545 15.903 ( -12.893 -7.444 1.390) 14.952 16.036 ( -1.098 -0.634 -5.201) 5.353 17.378 ( -15.443 -8.916 20.004) 26.798 18.090 ( -18.428 -10.640 -9.906) 23.472 ======================= Grid point 276 (36/90) ======================= q-point: ( 0.31 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 1.081 ( -0.929 -0.536 3.293) 3.464 1.228 ( -11.310 -6.530 -2.742) 13.345 1.663 ( -4.215 -2.434 16.580) 17.280 1.728 ( 2.697 1.557 2.972) 4.304 1.911 ( -0.573 -0.331 -4.304) 4.355 2.502 ( -12.510 -7.223 -18.201) 23.237 2.793 ( 11.451 6.611 4.406) 13.937 2.979 ( 8.290 4.786 -2.997) 10.031 4.006 ( 1.418 0.819 15.849) 15.934 4.601 ( -7.388 -4.265 -8.668) 12.161 5.475 ( 26.866 15.511 4.624) 31.365 5.706 ( 21.371 12.338 -4.055) 25.007 8.900 ( 5.862 3.385 6.715) 9.535 9.315 ( 4.620 2.668 -9.936) 11.277 9.691 ( -12.988 -7.499 5.388) 15.936 10.021 ( -12.098 -6.985 -7.503) 15.856 10.729 ( -3.666 -2.116 8.620) 9.603 11.076 ( -2.832 -1.635 -5.417) 6.328 12.690 ( 21.809 12.592 12.552) 28.138 13.332 ( 6.894 3.980 -12.356) 14.699 15.688 ( -6.300 -3.637 3.722) 8.172 16.034 ( 0.247 0.143 -13.263) 13.266 17.036 ( -13.776 -7.953 19.449) 25.126 17.673 ( -17.437 -10.067 -8.729) 21.945 ======================= Grid point 277 (37/90) ======================= q-point: ( 0.38 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.975 ( -10.187 -5.881 -0.428) 11.771 1.045 ( -2.170 -1.253 -5.444) 5.993 1.576 ( -3.202 -1.849 16.711) 17.116 1.770 ( 1.167 0.674 2.111) 2.504 1.892 ( -0.933 -0.538 -2.629) 2.841 2.212 ( -11.950 -6.899 -10.921) 17.597 3.020 ( 8.088 4.670 2.800) 9.750 3.150 ( 6.264 3.616 -2.239) 7.571 4.008 ( -0.668 -0.385 9.874) 9.904 4.432 ( -6.362 -3.673 -6.670) 9.923 6.030 ( 20.319 11.731 2.547) 23.600 6.170 ( 17.724 10.233 -2.614) 20.632 9.038 ( 6.062 3.500 6.158) 9.323 9.430 ( 5.359 3.094 -9.802) 11.592 9.443 ( -8.343 -4.817 6.185) 11.449 9.804 ( -6.671 -3.851 -7.769) 10.941 10.640 ( -4.138 -2.389 9.176) 10.346 11.000 ( -3.869 -2.234 -5.548) 7.123 13.099 ( 13.997 8.081 7.640) 17.877 13.463 ( 4.657 2.689 -6.416) 8.371 15.588 ( -2.930 -1.692 5.133) 6.148 16.021 ( -1.737 -1.003 -15.828) 15.955 16.767 ( -9.101 -5.255 17.708) 20.592 17.303 ( -14.209 -8.204 -7.167) 17.905 ======================= Grid point 278 (38/90) ======================= q-point: ( 0.44 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.775 ( -6.588 -3.804 2.304) 7.949 0.997 ( -1.785 -1.030 -9.091) 9.322 1.518 ( -1.754 -1.013 14.697) 14.836 1.789 ( 0.507 0.293 1.500) 1.610 1.873 ( -0.653 -0.377 -1.757) 1.912 1.981 ( -7.411 -4.279 -6.326) 10.642 3.162 ( 4.156 2.400 2.063) 5.224 3.261 ( 3.315 1.914 -1.774) 4.219 3.990 ( -0.701 -0.405 6.573) 6.623 4.322 ( -3.137 -1.811 -6.122) 7.114 6.389 ( 10.586 6.112 2.011) 12.388 6.490 ( 9.647 5.570 -1.776) 11.280 9.167 ( 4.687 2.706 5.810) 7.940 9.306 ( -3.718 -2.147 7.101) 8.298 9.549 ( 4.406 2.544 -10.005) 11.224 9.706 ( -2.246 -1.297 -8.321) 8.716 10.548 ( -3.401 -1.964 9.588) 10.361 10.908 ( -3.594 -2.075 -5.408) 6.817 13.343 ( 7.185 4.148 4.593) 9.483 13.548 ( 2.675 1.544 -3.372) 4.572 15.536 ( -1.672 -0.966 5.557) 5.883 15.961 ( -2.793 -1.613 -14.025) 14.391 16.623 ( -3.631 -2.097 13.726) 14.352 17.041 ( -8.028 -4.635 -5.577) 10.818 ======================= Grid point 279 (39/90) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.695 ( 0.000 0.000 3.741) 3.741 0.974 ( 0.000 0.000 -9.851) 9.851 1.497 ( 0.000 0.000 13.502) 13.502 1.795 ( 0.000 0.000 1.259) 1.259 1.865 ( 0.000 0.000 -1.454) 1.454 1.893 ( 0.000 0.000 -4.781) 4.781 3.210 ( 0.000 0.000 1.844) 1.844 3.300 ( 0.000 0.000 -1.618) 1.618 3.981 ( 0.000 0.000 5.633) 5.633 4.287 ( 0.000 0.000 -6.033) 6.033 6.512 ( 0.000 0.000 1.895) 1.895 6.602 ( 0.000 0.000 -1.538) 1.538 9.227 ( 0.000 0.000 5.677) 5.677 9.265 ( 0.000 0.000 7.524) 7.524 9.605 ( 0.000 0.000 -10.182) 10.182 9.683 ( 0.000 0.000 -8.604) 8.604 10.505 ( 0.000 0.000 9.761) 9.761 10.861 ( 0.000 0.000 -5.270) 5.270 13.427 ( 0.000 0.000 3.572) 3.572 13.580 ( 0.000 0.000 -2.412) 2.412 15.515 ( 0.000 0.000 5.590) 5.590 15.924 ( 0.000 0.000 -12.686) 12.686 16.584 ( 0.000 0.000 11.660) 11.660 16.947 ( 0.000 0.000 -4.870) 4.870 ======================= Grid point 289 (40/90) ======================= q-point: ( 0.06 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.975 ( 12.058 20.885 4.725) 24.574 0.995 ( 2.500 4.330 32.003) 32.391 1.271 ( 13.126 22.735 -7.377) 27.269 1.639 ( 9.302 16.112 22.857) 29.471 1.693 ( 9.241 16.007 -14.479) 23.479 2.186 ( 0.342 0.592 7.885) 7.914 2.303 ( 9.173 15.887 13.330) 22.677 2.489 ( 1.686 2.921 -4.504) 5.627 2.833 ( 13.111 22.709 -6.673) 27.058 3.336 ( 0.112 0.194 -36.820) 36.820 5.106 ( -2.358 -4.084 19.970) 20.519 5.481 ( -5.681 -9.839 3.138) 11.787 8.392 ( 4.339 7.516 8.331) 12.030 8.875 ( 4.147 7.183 -10.597) 13.457 9.647 ( 30.224 52.349 20.813) 63.930 10.819 ( -5.702 -9.876 -2.101) 11.596 11.068 ( -2.563 -4.440 7.069) 8.732 11.210 ( -6.711 -11.624 -3.479) 13.865 11.363 ( -2.379 -4.121 -5.565) 7.322 11.893 ( 26.595 46.064 -77.683) 94.148 16.642 ( -17.921 -31.041 35.800) 50.659 17.008 ( -14.706 -25.472 0.250) 29.413 18.126 ( -7.245 -12.548 25.933) 29.706 18.985 ( -8.186 -14.178 -9.498) 18.927 ======================= Grid point 290 (41/90) ======================= q-point: ( 0.12 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 1.048 ( 1.360 1.141 30.684) 30.735 1.353 ( 9.662 15.132 4.708) 18.561 1.691 ( 10.056 16.065 -10.636) 21.733 1.750 ( -3.594 -4.191 -8.766) 10.360 1.819 ( 1.822 2.308 14.349) 14.648 2.234 ( 3.339 5.413 11.131) 12.820 2.576 ( 3.944 5.891 -4.900) 8.618 2.740 ( 12.400 12.931 -8.426) 19.799 3.409 ( 8.667 9.995 -10.044) 16.610 3.475 ( 26.827 27.076 -5.502) 38.511 5.041 ( -0.926 -1.208 11.404) 11.505 5.277 ( -7.189 -8.683 1.034) 11.320 8.570 ( 5.472 9.985 8.075) 13.959 9.043 ( 5.137 9.306 -10.580) 14.997 10.531 ( -10.984 -12.776 3.637) 17.237 10.610 ( 18.799 18.786 5.398) 27.120 10.949 ( -3.748 -5.722 6.526) 9.454 11.046 ( 5.693 7.292 13.246) 16.157 11.265 ( -3.488 -4.350 -4.941) 7.450 12.606 ( 18.425 20.544 -52.228) 59.070 16.208 ( -9.292 -10.701 16.989) 22.124 16.478 ( -17.784 -20.517 -0.995) 27.170 17.846 ( -10.699 -12.586 21.795) 27.348 18.651 ( -12.949 -15.128 -10.548) 22.535 ======================= Grid point 291 (42/90) ======================= q-point: ( 0.19 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 1.076 ( 0.930 0.473 20.962) 20.988 1.566 ( -3.887 -3.332 -2.641) 5.761 1.611 ( 0.708 4.766 1.196) 4.965 1.795 ( -2.452 -2.121 12.710) 13.117 1.896 ( 1.750 4.045 -7.807) 8.966 2.452 ( 8.332 15.963 8.960) 20.113 2.722 ( 3.698 4.884 -8.796) 10.719 2.844 ( -2.194 1.715 -22.356) 22.529 3.752 ( 13.820 10.498 17.697) 24.787 4.253 ( 29.308 23.384 -6.464) 38.046 5.043 ( -4.282 -3.089 3.507) 6.338 5.141 ( 6.219 2.655 -0.497) 6.780 8.760 ( 3.764 11.458 7.622) 14.267 9.216 ( 2.937 10.473 -10.458) 15.089 10.168 ( -13.463 -14.221 4.529) 20.100 10.471 ( -12.172 -13.745 -8.021) 20.036 10.853 ( -3.384 -3.483 7.776) 9.168 11.169 ( -2.894 -3.202 -4.954) 6.571 11.746 ( 30.572 26.303 21.620) 45.759 13.002 ( 11.861 9.121 -29.923) 33.455 16.035 ( -13.253 -12.738 0.445) 18.388 16.054 ( -2.681 -2.577 -0.200) 3.724 17.513 ( -12.718 -12.964 20.327) 27.258 18.252 ( -15.197 -15.225 -10.253) 23.831 ======================= Grid point 292 (43/90) ======================= q-point: ( 0.25 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 1.086 ( -0.061 -0.119 8.569) 8.570 1.344 ( -9.980 -7.617 -3.658) 13.077 1.692 ( -1.707 -1.077 9.715) 9.923 1.732 ( -0.341 1.947 8.430) 8.658 1.914 ( -0.486 -0.531 -4.411) 4.469 2.602 ( -8.658 -9.185 -20.254) 23.865 2.770 ( 6.721 18.266 4.721) 20.028 2.984 ( 3.702 14.850 -4.375) 15.918 3.971 ( 4.514 2.389 18.713) 19.397 4.657 ( -2.037 -2.036 -11.421) 11.779 5.181 ( 22.892 14.618 7.449) 28.164 5.469 ( 19.094 11.610 -4.392) 22.774 8.922 ( 1.547 12.038 6.970) 13.996 9.349 ( 0.360 10.979 -10.141) 14.950 9.807 ( -12.152 -12.604 5.079) 18.230 10.126 ( -11.345 -12.560 -7.456) 18.494 10.768 ( -3.174 -2.391 8.319) 9.219 11.101 ( -2.133 -2.205 -5.183) 6.023 12.436 ( 23.988 17.173 15.139) 33.159 13.238 ( 8.418 4.462 -16.284) 18.866 15.759 ( -7.568 -6.688 2.838) 10.491 16.031 ( 0.150 0.064 -10.646) 10.648 17.164 ( -12.576 -12.269 19.767) 26.446 17.835 ( -15.492 -14.653 -9.278) 23.254 ======================= Grid point 293 (44/90) ======================= q-point: ( 0.31 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 1.067 ( -1.989 -0.911 -2.079) 3.018 1.094 ( -9.935 -6.570 -1.611) 12.019 1.608 ( -3.338 -2.826 15.625) 16.225 1.766 ( 0.694 1.342 2.854) 3.229 1.889 ( -0.612 -2.068 -2.686) 3.444 2.328 ( -10.820 -9.667 -13.344) 19.713 3.039 ( 3.362 17.396 3.108) 17.988 3.187 ( 1.534 15.797 -2.845) 16.124 4.011 ( 0.140 -0.036 12.484) 12.485 4.508 ( -6.912 -4.482 -7.319) 11.020 5.763 ( 23.950 12.679 3.154) 27.283 5.936 ( 20.330 10.120 -3.241) 22.939 9.062 ( 0.879 12.062 6.329) 13.650 9.459 ( -0.286 10.312 -9.382) 13.944 9.515 ( -8.244 -8.903 5.240) 13.216 9.854 ( -7.013 -9.392 -7.510) 13.921 10.688 ( -3.742 -2.045 8.931) 9.897 11.038 ( -2.929 -2.146 -5.405) 6.512 12.927 ( 16.863 11.291 9.627) 22.462 13.400 ( 6.135 3.289 -8.652) 11.104 15.620 ( -3.523 -3.097 4.630) 6.591 16.029 ( -0.590 -0.988 -15.399) 15.442 16.856 ( -9.640 -9.698 18.824) 23.267 17.439 ( -13.768 -13.146 -7.851) 20.591 ======================= Grid point 294 (45/90) ======================= q-point: ( 0.38 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.865 ( -8.549 -4.868 1.050) 9.893 1.027 ( -2.357 -0.487 -7.905) 8.263 1.535 ( -2.127 -2.193 14.655) 14.971 1.783 ( 0.611 -0.015 1.861) 1.959 1.855 ( -0.244 -3.373 -1.934) 3.896 2.070 ( -8.527 -6.708 -7.484) 13.180 3.228 ( -0.608 15.446 2.262) 15.622 3.341 ( -1.869 15.215 -2.192) 15.485 4.001 ( -0.857 -0.118 7.996) 8.043 4.372 ( -4.786 -2.025 -6.309) 8.174 6.212 ( 16.573 6.146 2.167) 17.808 6.326 ( 15.093 5.048 -2.069) 16.048 9.192 ( 0.950 9.892 5.995) 11.606 9.323 ( -4.066 -5.663 6.398) 9.462 9.577 ( 0.418 10.410 -9.803) 14.305 9.700 ( -2.077 -5.986 -8.025) 10.225 10.598 ( -4.196 -1.755 9.458) 10.495 10.955 ( -3.947 -2.160 -5.387) 7.019 13.253 ( 10.040 7.628 5.786) 13.873 13.520 ( 3.742 3.456 -4.528) 6.815 15.553 ( -1.862 -1.784 5.328) 5.919 15.979 ( -2.320 -3.466 -14.761) 15.339 16.657 ( -4.526 -5.399 15.264) 16.812 17.117 ( -9.291 -10.163 -6.134) 15.074 ======================= Grid point 295 (46/90) ======================= q-point: ( 0.44 0.06 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.721 ( -3.758 -1.470 3.430) 5.297 0.991 ( -1.497 0.493 -9.724) 9.851 1.494 ( -0.461 -1.340 12.815) 12.893 1.791 ( 0.795 -0.709 1.135) 1.556 1.813 ( 0.473 -4.790 -1.945) 5.192 1.930 ( -2.850 -1.224 -3.863) 4.954 3.324 ( -4.771 13.137 1.902) 14.105 3.422 ( -5.556 13.745 -1.905) 14.947 3.987 ( -0.647 0.272 6.105) 6.145 4.305 ( -2.072 0.357 -6.071) 6.425 6.447 ( 7.138 -0.500 1.906) 7.404 6.538 ( 6.795 -0.857 -1.569) 7.026 9.220 ( 1.445 -5.629 7.462) 9.458 9.306 ( -2.952 9.890 5.402) 11.650 9.638 ( 1.849 -4.371 -8.651) 9.868 9.673 ( -2.343 8.336 -9.928) 13.174 10.525 ( -2.352 -0.266 9.811) 10.092 10.880 ( -2.305 -0.741 -5.203) 5.738 13.424 ( 2.721 4.092 3.856) 6.246 13.591 ( 0.532 2.999 -2.666) 4.048 15.515 ( -0.671 -1.120 5.371) 5.527 15.911 ( -0.516 -3.494 -12.251) 12.750 16.578 ( -0.706 -2.273 11.359) 11.605 16.936 ( -2.084 -5.756 -4.815) 7.788 ======================= Grid point 306 (47/90) ======================= q-point: ( 0.12 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 1.069 ( 0.548 0.950 22.640) 22.666 1.580 ( 0.712 1.233 -0.023) 1.424 1.638 ( -0.437 -0.756 -1.980) 2.164 1.805 ( -1.225 -2.122 11.411) 11.671 1.906 ( 2.093 3.626 -6.446) 7.687 2.475 ( 10.398 18.010 8.747) 22.561 2.718 ( 2.851 4.938 -10.549) 11.992 2.872 ( 2.415 4.183 -19.698) 20.281 3.675 ( 8.824 15.283 15.183) 23.280 4.099 ( 18.722 32.427 -5.350) 37.823 5.076 ( 3.372 5.840 2.051) 7.048 5.092 ( -5.196 -8.999 1.631) 10.519 8.797 ( 6.964 12.063 7.655) 15.894 9.254 ( 6.396 11.078 -10.482) 16.539 10.213 ( -10.033 -17.377 4.302) 20.522 10.504 ( -9.125 -15.805 -8.025) 19.936 10.862 ( -2.372 -4.108 7.807) 9.135 11.177 ( -2.416 -4.185 -4.894) 6.878 11.604 ( 20.063 34.750 22.612) 46.059 12.939 ( 7.572 13.115 -32.775) 36.105 16.065 ( -2.237 -3.875 1.888) 4.857 16.090 ( -10.032 -17.376 0.153) 20.065 17.558 ( -9.200 -15.934 20.481) 27.532 18.308 ( -10.854 -18.799 -10.367) 24.056 ======================= Grid point 307 (48/90) ======================= q-point: ( 0.19 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 1.084 ( 0.333 0.305 11.749) 11.758 1.412 ( -7.279 -8.964 -4.243) 12.302 1.717 ( -0.578 1.656 5.256) 5.541 1.743 ( -0.845 -1.938 10.575) 10.785 1.918 ( -0.798 -0.987 -2.931) 3.194 2.635 ( -6.221 -9.282 -20.491) 23.339 2.859 ( 8.737 22.417 4.432) 24.465 3.081 ( 5.945 17.600 -5.915) 19.496 3.915 ( 5.669 5.663 20.084) 21.623 4.625 ( 7.953 8.508 -12.726) 17.251 5.027 ( 8.142 8.190 8.617) 14.409 5.308 ( 12.460 12.395 -3.962) 18.016 9.024 ( 3.749 13.910 7.091) 16.057 9.458 ( 2.889 12.798 -10.341) 16.705 9.864 ( -10.686 -15.585 4.797) 19.496 10.170 ( -10.172 -15.466 -7.360) 19.921 10.786 ( -2.192 -3.110 8.127) 8.973 11.105 ( -1.633 -3.083 -4.879) 5.998 12.247 ( 19.960 23.552 16.749) 35.123 13.155 ( 6.777 6.577 -19.037) 21.251 15.806 ( -7.082 -9.634 2.343) 12.185 16.031 ( -0.163 -0.242 -8.852) 8.857 17.226 ( -10.635 -15.381 19.972) 27.360 17.915 ( -12.814 -18.189 -9.558) 24.215 ======================= Grid point 308 (49/90) ======================= q-point: ( 0.25 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 1.083 ( -0.602 -0.192 1.093) 1.263 1.186 ( -8.719 -8.088 -2.453) 12.143 1.639 ( -3.607 -3.032 13.204) 14.020 1.759 ( 0.760 -0.610 2.724) 2.893 1.881 ( -1.208 -2.571 -1.320) 3.132 2.392 ( -8.875 -11.390 -14.523) 20.480 3.197 ( 3.753 22.943 2.965) 23.436 3.357 ( 2.548 21.422 -3.963) 21.934 4.002 ( 1.490 1.350 15.194) 15.326 4.576 ( -5.728 -4.388 -8.373) 11.053 5.493 ( 21.781 14.999 4.080) 26.759 5.703 ( 17.700 11.185 -3.777) 21.276 9.194 ( 0.182 12.770 6.556) 14.356 9.553 ( -8.465 -9.539 4.240) 13.440 9.607 ( -0.941 11.189 -9.146) 14.481 9.875 ( -7.753 -11.000 -7.284) 15.302 10.720 ( -2.497 -2.371 8.725) 9.380 11.053 ( -1.521 -2.641 -5.002) 5.857 12.761 ( 17.031 15.715 11.196) 25.737 13.325 ( 6.693 4.795 -10.635) 13.449 15.645 ( -3.762 -4.651 4.207) 7.313 16.027 ( -0.378 -0.916 -14.687) 14.721 16.905 ( -9.287 -13.016 19.423) 25.158 17.517 ( -12.625 -16.873 -8.257) 22.633 ======================= Grid point 309 (50/90) ======================= q-point: ( 0.31 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.962 ( -8.541 -6.094 -0.040) 10.492 1.061 ( -1.741 -0.081 -6.183) 6.423 1.553 ( -2.885 -2.633 12.917) 13.494 1.754 ( 0.937 -2.992 1.379) 3.425 1.831 ( -1.012 -3.452 -0.439) 3.624 2.134 ( -8.075 -9.400 -8.391) 14.966 3.441 ( -1.063 21.249 2.446) 21.415 3.580 ( -2.110 22.044 -3.540) 22.426 4.020 ( -0.721 1.792 10.395) 10.573 4.448 ( -5.482 -0.669 -6.668) 8.658 5.962 ( 18.900 6.852 2.407) 20.247 6.092 ( 16.838 5.110 -2.436) 17.764 9.227 ( -2.107 -5.893 6.845) 9.275 9.424 ( -4.316 10.693 4.926) 12.539 9.625 ( -1.824 -6.636 -8.417) 10.872 9.765 ( -3.464 11.402 -9.125) 15.009 10.647 ( -3.446 -2.034 9.379) 10.197 10.990 ( -2.708 -2.732 -5.054) 6.352 13.152 ( 12.407 11.576 7.018) 18.363 13.484 ( 5.542 5.650 -5.817) 9.822 15.564 ( -1.939 -2.515 4.959) 5.888 15.977 ( -2.339 -4.689 -14.869) 15.765 16.672 ( -5.046 -8.051 16.201) 18.782 17.160 ( -9.938 -14.403 -6.499) 18.667 ======================= Grid point 310 (51/90) ======================= q-point: ( 0.38 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.786 ( -5.924 -3.073 2.738) 7.214 1.030 ( -2.024 0.847 -9.319) 9.574 1.492 ( -1.389 -1.997 11.157) 11.419 1.728 ( 1.040 -5.962 -0.975) 6.130 1.785 ( -0.190 -2.712 1.180) 2.964 1.956 ( -3.686 -4.858 -4.186) 7.396 3.584 ( -5.145 18.300 2.201) 19.137 3.717 ( -6.377 20.047 -3.623) 21.347 4.022 ( -2.231 3.913 8.128) 9.293 4.378 ( -4.514 3.807 -6.195) 8.559 6.264 ( 12.521 -1.103 1.954) 12.721 6.360 ( 11.796 -1.769 -1.669) 12.044 9.121 ( 0.692 -9.387 7.527) 12.052 9.499 ( -3.592 12.820 2.944) 13.636 9.544 ( 0.872 -5.388 -6.763) 8.691 9.843 ( -3.599 13.417 -9.875) 17.044 10.570 ( -3.215 -0.982 9.947) 10.499 10.913 ( -2.835 -2.117 -4.889) 6.035 13.413 ( 5.798 8.533 4.552) 11.276 13.616 ( 2.224 6.441 -3.331) 7.585 15.516 ( -1.184 -1.974 4.792) 5.317 15.875 ( -1.514 -6.975 -11.068) 13.170 16.565 ( -1.265 -3.587 10.570) 11.234 16.908 ( -4.235 -10.460 -4.675) 12.215 ======================= Grid point 311 (52/90) ======================= q-point: ( 0.44 0.12 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.716 ( -0.419 0.726 4.178) 4.261 1.015 ( -1.090 1.887 -10.001) 10.236 1.469 ( 0.573 -0.993 10.161) 10.226 1.698 ( 3.137 -5.433 -1.839) 6.537 1.772 ( 1.134 -1.965 1.799) 2.895 1.904 ( 0.948 -1.642 -2.803) 3.384 3.631 ( -8.974 15.543 2.097) 18.070 3.761 ( -9.957 17.246 -3.701) 20.254 4.023 ( -3.081 5.336 7.574) 9.763 4.360 ( -3.538 6.129 -6.117) 9.354 6.367 ( 4.248 -7.357 1.864) 8.697 6.454 ( 4.322 -7.486 -1.449) 8.765 9.080 ( 4.432 -7.677 7.888) 11.866 9.509 ( 2.623 -4.544 -7.671) 9.294 9.554 ( -6.337 10.975 3.427) 13.128 9.882 ( -6.436 11.148 -10.057) 16.336 10.534 ( -0.599 1.037 10.177) 10.247 10.873 ( 0.067 -0.116 -4.740) 4.742 13.509 ( -2.507 4.342 3.761) 6.267 13.671 ( -2.813 4.872 -2.567) 6.184 15.493 ( 0.623 -1.079 4.602) 4.768 15.822 ( 3.041 -5.268 -9.426) 11.218 16.538 ( 0.945 -1.636 8.281) 8.494 16.818 ( 3.355 -5.810 -3.864) 7.742 ======================= Grid point 324 (53/90) ======================= q-point: ( 0.19 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 1.087 ( -0.036 -0.063 2.429) 2.430 1.223 ( -5.702 -9.876 -2.809) 11.745 1.660 ( -2.312 -4.005 12.685) 13.502 1.742 ( -0.508 -0.879 1.705) 1.984 1.879 ( -1.548 -2.681 -0.371) 3.118 2.411 ( -7.176 -12.430 -14.860) 20.659 3.293 ( 11.522 19.957 2.675) 23.199 3.453 ( 10.588 18.339 -4.517) 21.653 3.995 ( 1.771 3.068 16.557) 16.932 4.606 ( -2.779 -4.813 -9.104) 10.667 5.368 ( 11.811 20.457 4.721) 24.089 5.596 ( 8.953 15.507 -3.975) 18.342 9.260 ( 4.220 7.309 6.710) 10.782 9.586 ( -5.753 -9.965 4.902) 12.507 9.675 ( 3.652 6.326 -10.096) 12.462 9.896 ( -5.500 -9.527 -7.391) 13.253 10.729 ( -1.571 -2.721 8.649) 9.202 11.049 ( -1.492 -2.584 -4.717) 5.581 12.686 ( 11.928 20.659 11.814) 26.621 13.287 ( 4.142 7.175 -11.470) 14.149 15.655 ( -3.267 -5.658 4.054) 7.688 16.026 ( -0.495 -0.858 -14.367) 14.401 16.920 ( -8.421 -14.586 19.632) 25.866 17.541 ( -10.924 -18.920 -8.395) 23.405 ======================= Grid point 325 (54/90) ======================= q-point: ( 0.25 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 1.026 ( -6.570 -7.786 -0.711) 10.212 1.081 ( -0.591 -0.013 -4.719) 4.756 1.579 ( -2.946 -2.983 11.240) 11.997 1.708 ( -0.350 -4.037 0.947) 4.161 1.819 ( -1.651 -3.569 0.823) 4.018 2.163 ( -7.237 -11.118 -8.895) 15.972 3.626 ( 4.206 18.414 2.269) 19.024 3.766 ( 4.253 16.115 -4.213) 17.191 4.070 ( 1.525 8.124 11.990) 14.563 4.531 ( -2.792 1.063 -6.970) 7.583 5.749 ( 13.592 10.225 2.705) 17.222 5.895 ( 11.504 7.729 -2.762) 14.132 9.200 ( -4.883 -10.272 6.868) 13.287 9.581 ( -1.866 2.902 -0.949) 3.579 9.594 ( -1.776 -1.186 -2.551) 3.327 9.920 ( 0.664 10.982 -9.623) 14.616 10.672 ( -2.104 -2.437 9.359) 9.897 10.996 ( -1.642 -3.080 -4.569) 5.749 13.075 ( 11.788 15.833 7.816) 21.231 13.451 ( 5.906 8.122 -6.727) 12.087 15.570 ( -1.899 -3.027 4.710) 5.912 15.971 ( -2.810 -5.285 -14.768) 15.935 16.675 ( -5.393 -9.326 16.656) 19.836 17.177 ( -10.077 -16.717 -6.684) 20.632 ======================= Grid point 326 (55/90) ======================= q-point: ( 0.31 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.851 ( -5.888 -4.944 2.091) 7.968 1.068 ( -1.235 0.832 -8.653) 8.780 1.505 ( -2.438 -2.095 9.089) 9.641 1.655 ( 0.141 -6.131 -0.169) 6.135 1.758 ( -0.749 -4.015 1.754) 4.445 1.964 ( -4.467 -7.473 -4.616) 9.854 3.803 ( -1.206 12.802 2.093) 13.028 3.902 ( 0.067 5.775 -1.607) 5.995 4.216 ( -3.246 21.484 6.318) 22.627 4.538 ( -4.036 11.254 -5.876) 13.322 6.024 ( 12.584 -0.782 2.085) 12.779 6.128 ( 11.537 -1.714 -1.836) 11.807 9.029 ( -1.980 -10.384 7.623) 13.033 9.448 ( -0.936 -8.343 -8.599) 12.018 9.715 ( -1.673 14.278 4.087) 14.946 10.026 ( -1.848 11.739 -9.950) 15.498 10.609 ( -2.641 -1.532 10.049) 10.503 10.929 ( -2.192 -3.444 -4.277) 5.913 13.397 ( 8.308 12.800 5.267) 16.143 13.638 ( 4.701 9.716 -4.087) 11.542 15.516 ( -1.415 -2.350 4.132) 4.960 15.832 ( -3.442 -9.601 -9.685) 14.066 16.553 ( -1.674 -3.820 9.705) 10.564 16.880 ( -6.348 -13.269 -4.528) 15.390 ======================= Grid point 327 (56/90) ======================= q-point: ( 0.38 0.19 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.741 ( -2.626 -1.570 4.569) 5.499 1.058 ( -1.406 1.849 -10.061) 10.326 1.460 ( -0.792 -1.081 7.486) 7.605 1.603 ( 1.295 -5.657 -0.988) 5.887 1.721 ( 1.151 -3.870 2.384) 4.689 1.867 ( -0.224 -4.199 -2.634) 4.961 3.865 ( -3.336 8.408 1.679) 9.200 3.929 ( -0.988 2.457 -0.491) 2.693 4.334 ( -10.768 25.145 3.980) 27.642 4.582 ( -8.139 17.183 -5.263) 19.728 6.164 ( 9.179 -8.918 1.937) 12.944 6.251 ( 8.876 -9.117 -1.419) 12.803 8.936 ( 2.225 -8.523 8.288) 12.095 9.386 ( 2.300 -6.829 -9.108) 11.614 9.800 ( -4.934 13.427 3.506) 14.728 10.084 ( -3.984 9.792 -9.881) 14.471 10.564 ( -1.789 0.618 10.251) 10.425 10.867 ( -0.782 -2.532 -3.872) 4.692 13.591 ( 0.906 8.971 4.149) 9.926 13.775 ( -0.662 9.073 -2.992) 9.577 15.475 ( -0.477 -2.048 3.316) 3.927 15.710 ( 1.207 -9.026 -6.306) 11.077 16.515 ( -0.099 -1.585 5.361) 5.591 16.713 ( 0.151 -8.762 -2.839) 9.212 ======================= Grid point 341 (57/90) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.879 ( -3.909 -6.771 1.825) 8.029 1.084 ( 0.167 0.289 -8.250) 8.257 1.522 ( -1.544 -2.674 8.045) 8.617 1.617 ( -2.661 -4.610 0.271) 5.329 1.742 ( -2.276 -3.943 1.994) 4.970 1.965 ( -4.848 -8.397 -4.802) 10.820 3.879 ( 3.906 6.766 1.475) 7.950 3.918 ( 1.430 2.477 0.614) 2.925 4.381 ( 10.965 18.992 4.401) 22.368 4.652 ( 6.164 10.676 -5.431) 13.470 5.892 ( 2.425 4.201 2.203) 5.328 6.002 ( 1.678 2.906 -1.946) 3.878 8.993 ( -5.361 -9.285 7.672) 13.184 9.413 ( -4.106 -7.111 -8.594) 11.886 9.807 ( 5.514 9.550 3.754) 11.649 10.106 ( 4.058 7.028 -9.991) 12.872 10.626 ( -1.190 -2.061 10.001) 10.280 10.928 ( -2.156 -3.734 -3.877) 5.799 13.388 ( 8.688 15.048 5.571) 18.248 13.646 ( 6.318 10.944 -4.434) 13.392 15.517 ( -1.392 -2.410 3.828) 4.733 15.812 ( -5.738 -9.939 -9.048) 14.614 16.548 ( -2.075 -3.593 9.329) 10.210 16.868 ( -7.952 -13.774 -4.464) 16.519 ======================= Grid point 342 (58/90) ======================= q-point: ( 0.31 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.764 ( -2.944 -3.704 4.750) 6.705 1.091 ( -0.334 1.249 -9.933) 10.017 1.475 ( -1.719 -0.760 5.165) 5.497 1.542 ( -0.302 -4.539 -0.074) 4.550 1.671 ( -0.741 -4.508 3.035) 5.485 1.837 ( -2.002 -5.241 -2.697) 6.225 3.940 ( -0.206 2.321 1.046) 2.554 3.949 ( 0.199 1.244 0.718) 1.450 4.714 ( 0.178 25.560 2.233) 25.658 4.884 ( -0.250 21.141 -4.181) 21.552 5.927 ( 4.966 -8.804 2.165) 10.337 6.020 ( 4.543 -9.053 -1.429) 10.230 8.848 ( -1.530 -7.316 8.562) 11.366 9.310 ( -0.737 -5.287 -9.282) 10.707 9.960 ( 0.730 10.099 2.558) 10.444 10.195 ( -0.358 4.720 -8.867) 10.051 10.601 ( -0.961 1.129 9.194) 9.313 10.852 ( -1.645 -4.190 -2.846) 5.326 13.646 ( 4.851 11.404 4.568) 13.208 13.854 ( 3.744 11.060 -3.510) 12.193 15.470 ( -1.361 -2.235 2.039) 3.318 15.621 ( -2.945 -10.609 -4.013) 11.719 16.508 ( -0.545 -1.117 3.574) 3.784 16.648 ( -3.440 -9.542 -2.056) 10.350 ======================= Grid point 343 (59/90) ======================= q-point: ( 0.38 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.718 ( 0.455 -0.789 6.229) 6.295 1.094 ( -0.880 1.523 -10.416) 10.564 1.455 ( -0.380 0.658 4.088) 4.158 1.518 ( 1.605 -2.779 -0.450) 3.240 1.639 ( 2.249 -3.895 3.707) 5.828 1.793 ( 1.693 -2.932 -2.136) 4.003 3.951 ( -0.944 1.635 0.708) 2.016 3.952 ( -0.361 0.624 0.740) 1.033 4.851 ( -14.236 24.657 1.767) 28.527 4.997 ( -12.555 21.746 -3.886) 25.409 5.920 ( 8.527 -14.770 2.245) 17.202 6.007 ( 8.420 -14.584 -1.231) 16.885 8.798 ( 2.858 -4.950 8.944) 10.615 9.278 ( 2.181 -3.777 -9.597) 10.542 10.022 ( -4.904 8.495 1.796) 9.972 10.208 ( -1.483 2.568 -7.212) 7.798 10.604 ( -1.894 3.280 7.651) 8.538 10.811 ( 1.788 -3.096 -2.119) 4.156 13.750 ( -3.602 6.239 4.375) 8.428 13.950 ( -4.312 7.468 -3.386) 9.264 15.439 ( 0.728 -1.261 1.292) 1.946 15.540 ( 4.184 -7.246 -2.676) 8.785 16.496 ( 0.224 -0.388 1.951) 2.002 16.571 ( 2.992 -5.182 -1.029) 6.071 ======================= Grid point 359 (60/90) ======================= q-point: ( 0.31 0.31 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.709 ( -0.898 -1.556 6.952) 7.180 1.111 ( 0.341 0.591 -10.477) 10.499 1.476 ( 0.226 0.391 1.475) 1.543 1.484 ( -0.641 -1.110 0.063) 1.284 1.592 ( -1.608 -2.785 5.218) 6.129 1.761 ( -1.185 -2.053 -2.041) 3.128 3.958 ( 0.272 0.472 0.762) 0.937 3.964 ( 0.063 0.110 0.517) 0.532 5.179 ( 11.050 19.140 0.763) 22.114 5.291 ( 9.659 16.730 -3.976) 19.723 5.696 ( -7.088 -12.277 3.075) 14.506 5.785 ( -7.453 -12.909 -0.808) 14.927 8.748 ( -1.503 -2.604 9.212) 9.690 9.240 ( -1.003 -1.736 -9.807) 10.010 10.118 ( 3.266 5.657 0.394) 6.545 10.218 ( -0.945 -1.638 -4.201) 4.607 10.656 ( 2.127 3.684 4.478) 6.176 10.765 ( -2.418 -4.188 -0.490) 4.861 13.816 ( 2.766 4.791 4.601) 7.196 14.032 ( 3.124 5.411 -3.767) 7.296 15.434 ( -0.761 -1.319 -0.099) 1.526 15.454 ( -2.782 -4.818 -0.888) 5.634 16.496 ( -0.172 -0.297 0.673) 0.755 16.515 ( -1.971 -3.414 -0.067) 3.942 ======================= Grid point 542 (61/90) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.444 ( 0.000 -0.000 -9.707) 9.707 0.444 ( -0.000 0.000 -9.707) 9.707 0.444 ( -0.000 0.000 9.707) 9.707 0.444 ( 0.000 -0.000 9.707) 9.707 2.324 ( -0.000 0.000 -6.948) 6.948 2.324 ( 0.000 0.000 -6.948) 6.948 2.324 ( 0.000 -0.000 6.948) 6.948 2.324 ( -0.000 0.000 6.948) 6.948 2.329 ( 0.000 0.000 -53.613) 53.613 2.329 ( 0.000 0.000 53.613) 53.613 5.744 ( 0.000 0.000 -21.265) 21.265 5.744 ( 0.000 0.000 21.265) 21.265 8.468 ( 0.000 -0.000 -13.203) 13.203 8.468 ( 0.000 -0.000 -13.203) 13.203 8.468 ( -0.000 0.000 13.203) 13.203 8.468 ( 0.000 0.000 13.203) 13.203 11.331 ( 0.000 -0.000 -8.075) 8.075 11.331 ( 0.000 0.000 -8.075) 8.075 11.331 ( 0.000 -0.000 8.075) 8.075 11.331 ( 0.000 0.000 8.075) 8.075 17.783 ( 0.000 -0.000 -8.745) 8.745 17.783 ( 0.000 -0.000 8.745) 8.745 19.174 ( 0.000 0.000 -8.244) 8.244 19.174 ( 0.000 0.000 8.244) 8.244 ======================= Grid point 544 (62/90) ======================= q-point: ( 0.06 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.744 ( 19.896 11.487 -7.729) 24.239 0.744 ( 19.896 11.487 7.729) 24.239 1.030 ( 30.661 17.702 -9.295) 36.604 1.030 ( 30.661 17.702 9.295) 36.604 2.328 ( 0.350 0.202 -29.471) 29.474 2.328 ( 0.350 0.202 29.471) 29.474 2.333 ( 0.809 0.467 -7.298) 7.358 2.333 ( 0.809 0.467 7.298) 7.358 2.425 ( 9.801 5.659 -12.051) 16.532 2.425 ( 9.801 5.659 12.051) 16.532 5.589 ( -9.740 -5.623 -13.621) 17.664 5.589 ( -9.740 -5.623 13.621) 17.664 8.519 ( 4.257 2.458 -13.160) 14.048 8.519 ( 4.257 2.458 13.160) 14.048 9.334 ( 59.698 34.467 -38.378) 78.896 9.334 ( 59.698 34.467 38.378) 78.896 11.251 ( -6.349 -3.666 -7.097) 10.204 11.251 ( -6.349 -3.666 7.097) 10.204 11.295 ( -2.971 -1.716 -8.088) 8.786 11.295 ( -2.971 -1.716 8.088) 8.786 17.463 ( -25.455 -14.696 -2.380) 29.489 17.463 ( -25.455 -14.696 2.380) 29.489 18.943 ( -15.798 -9.121 -18.333) 25.863 18.943 ( -15.798 -9.121 18.333) 25.863 ======================= Grid point 546 (63/90) ======================= q-point: ( 0.12 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 1.204 ( 18.585 10.730 -7.988) 22.898 1.204 ( 18.585 10.730 7.988) 22.898 1.482 ( 7.495 4.327 -15.195) 17.487 1.482 ( 7.495 4.327 15.195) 17.487 2.325 ( -0.790 -0.456 -29.497) 29.511 2.325 ( -0.790 -0.456 29.497) 29.511 2.370 ( 2.701 1.559 -8.221) 8.793 2.370 ( 2.701 1.559 8.221) 8.793 2.893 ( 30.396 17.549 -1.272) 35.121 2.893 ( 30.396 17.549 1.272) 35.121 5.369 ( -9.241 -5.335 -8.623) 13.719 5.369 ( -9.241 -5.335 8.623) 13.719 8.652 ( 6.934 4.003 -13.019) 15.284 8.652 ( 6.934 4.003 13.019) 15.284 10.554 ( 29.655 17.122 -28.514) 44.561 10.554 ( 29.655 17.122 28.514) 44.561 11.172 ( 11.234 6.486 -14.308) 19.313 11.172 ( 11.234 6.486 14.308) 19.313 11.203 ( -4.777 -2.758 -8.125) 9.820 11.203 ( -4.777 -2.758 8.125) 9.820 16.801 ( -28.162 -16.260 -5.945) 33.058 16.801 ( -28.162 -16.260 5.945) 33.058 18.569 ( -16.245 -9.379 -22.142) 29.020 18.569 ( -16.245 -9.379 22.142) 29.020 ======================= Grid point 548 (64/90) ======================= q-point: ( 0.19 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 1.490 ( -4.295 -2.480 -13.800) 14.665 1.490 ( -4.295 -2.480 13.800) 14.665 1.560 ( 11.753 6.785 -8.524) 16.026 1.560 ( 11.753 6.785 8.524) 16.026 2.287 ( -2.598 -1.500 -28.978) 29.133 2.287 ( -2.598 -1.500 28.978) 29.133 2.473 ( 6.538 3.775 -8.686) 11.509 2.473 ( 6.538 3.775 8.686) 11.509 3.669 ( 33.425 19.298 -7.097) 39.243 3.669 ( 33.425 19.298 7.097) 39.243 5.175 ( -6.717 -3.878 -4.328) 8.882 5.175 ( -6.717 -3.878 4.328) 8.882 8.818 ( 7.067 4.080 -12.663) 15.065 8.818 ( 7.067 4.080 12.663) 15.065 10.522 ( -13.947 -8.052 -6.789) 17.477 10.522 ( -13.947 -8.052 6.789) 17.477 11.090 ( -4.675 -2.699 -8.269) 9.875 11.090 ( -4.675 -2.699 8.269) 9.875 11.905 ( 34.790 20.086 -39.811) 56.557 11.905 ( 34.790 20.086 39.811) 56.557 16.259 ( -18.330 -10.583 -3.472) 21.448 16.259 ( -18.330 -10.583 3.472) 21.448 18.188 ( -16.910 -9.763 -20.632) 28.407 18.188 ( -16.910 -9.763 20.632) 28.407 ======================= Grid point 550 (65/90) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 1.344 ( -7.682 -4.435 -9.170) 12.758 1.344 ( -7.682 -4.435 9.170) 12.758 1.745 ( 4.845 2.797 -7.059) 9.007 1.745 ( 4.845 2.797 7.059) 9.007 2.203 ( -4.638 -2.678 -26.611) 27.145 2.203 ( -4.638 -2.678 26.611) 27.145 2.667 ( 9.770 5.641 -7.134) 13.348 2.667 ( 9.770 5.641 7.134) 13.348 4.271 ( 14.595 8.427 -16.549) 23.620 4.271 ( 14.595 8.427 16.549) 23.620 5.163 ( 9.396 5.425 -6.450) 12.622 5.163 ( 9.396 5.425 6.450) 12.622 8.966 ( 5.697 3.289 -11.951) 13.641 8.966 ( 5.697 3.289 11.951) 13.641 10.169 ( -15.479 -8.937 -8.441) 19.767 10.169 ( -15.479 -8.937 8.441) 19.767 10.996 ( -3.485 -2.012 -8.677) 9.565 10.996 ( -3.485 -2.012 8.677) 9.565 12.575 ( 23.485 13.559 -28.170) 39.101 12.575 ( 23.485 13.559 28.170) 39.101 15.949 ( -9.086 -5.246 -3.155) 10.956 15.949 ( -9.086 -5.246 3.155) 10.956 17.794 ( -17.044 -9.840 -18.580) 27.066 17.794 ( -17.044 -9.840 18.580) 27.066 ======================= Grid point 552 (66/90) ======================= q-point: ( 0.31 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 1.157 ( -8.220 -4.746 -3.899) 10.261 1.157 ( -8.220 -4.746 3.899) 10.261 1.811 ( 1.414 0.816 -4.896) 5.161 1.811 ( 1.414 0.816 4.896) 5.161 2.076 ( -6.303 -3.639 -22.044) 23.214 2.076 ( -6.303 -3.639 22.044) 23.214 2.895 ( 9.503 5.487 -4.985) 12.053 2.895 ( 9.503 5.487 4.985) 12.053 4.345 ( -3.528 -2.037 -15.699) 16.219 4.345 ( -3.528 -2.037 15.699) 16.219 5.595 ( 23.362 13.488 -6.372) 27.718 5.595 ( 23.362 13.488 6.372) 27.718 9.088 ( 5.159 2.978 -11.071) 12.572 9.088 ( 5.159 2.978 11.071) 12.572 9.843 ( -12.375 -7.145 -8.941) 16.856 9.843 ( -12.375 -7.145 8.941) 16.856 10.922 ( -3.166 -1.828 -9.222) 9.920 10.922 ( -3.166 -1.828 9.222) 9.920 13.012 ( 14.991 8.655 -17.397) 24.542 13.012 ( 14.991 8.655 17.397) 24.542 15.809 ( -3.717 -2.146 -8.400) 9.433 15.809 ( -3.717 -2.146 8.400) 9.433 17.414 ( -15.650 -9.036 -16.301) 24.337 17.414 ( -15.650 -9.036 16.301) 24.337 ======================= Grid point 554 (67/90) ======================= q-point: ( 0.38 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.980 ( -6.900 -3.984 -1.341) 8.079 0.980 ( -6.900 -3.984 1.341) 8.079 1.828 ( 0.237 0.137 -3.294) 3.306 1.828 ( 0.237 0.137 3.294) 3.306 1.924 ( -6.505 -3.756 -16.427) 18.063 1.924 ( -6.505 -3.756 16.427) 18.063 3.089 ( 7.050 4.071 -3.505) 8.864 3.089 ( 7.050 4.071 3.505) 8.864 4.240 ( -4.498 -2.597 -11.506) 12.624 4.240 ( -4.498 -2.597 11.506) 12.624 6.100 ( 19.084 11.018 -3.872) 22.374 6.100 ( 19.084 11.018 3.872) 22.374 9.212 ( 5.595 3.230 -10.401) 12.244 9.212 ( 5.595 3.230 10.401) 12.244 9.614 ( -7.384 -4.263 -9.796) 12.987 9.614 ( -7.384 -4.263 9.796) 12.987 10.841 ( -3.888 -2.245 -9.526) 10.531 10.841 ( -3.888 -2.245 9.526) 10.531 13.289 ( 9.401 5.428 -9.885) 14.682 13.289 ( 9.401 5.428 9.885) 14.682 15.748 ( -2.073 -1.197 -10.670) 10.936 15.748 ( -2.073 -1.197 10.670) 10.936 17.090 ( -12.053 -6.959 -13.478) 19.375 17.090 ( -12.053 -6.959 13.478) 19.375 ======================= Grid point 556 (68/90) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.851 ( -3.997 -2.308 -5.290) 7.021 0.851 ( -3.997 -2.308 5.290) 7.021 1.794 ( -4.298 -2.481 -11.768) 12.771 1.794 ( -4.298 -2.481 11.768) 12.771 1.829 ( -0.036 -0.021 -2.283) 2.284 1.829 ( -0.036 -0.021 2.283) 2.284 3.214 ( 3.697 2.135 -2.694) 5.048 3.214 ( 3.697 2.135 2.694) 5.048 4.159 ( -2.404 -1.388 -9.080) 9.495 4.159 ( -2.404 -1.388 9.080) 9.495 6.441 ( 10.181 5.878 -2.782) 12.081 6.441 ( 10.181 5.878 2.782) 12.081 9.333 ( 4.435 2.561 -10.030) 11.262 9.333 ( 4.435 2.561 10.030) 11.262 9.498 ( -2.906 -1.678 -10.871) 11.377 9.498 ( -2.906 -1.678 10.871) 11.377 10.753 ( -3.386 -1.955 -9.451) 10.228 10.753 ( -3.386 -1.955 9.451) 10.228 13.454 ( 4.902 2.830 -5.562) 7.935 13.454 ( 4.902 2.830 5.562) 7.935 15.704 ( -1.723 -0.995 -10.721) 10.904 15.704 ( -1.723 -0.995 10.721) 10.904 16.875 ( -6.340 -3.660 -10.520) 12.817 16.875 ( -6.340 -3.660 10.520) 12.817 ======================= Grid point 558 (69/90) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.804 ( 0.000 0.000 -6.870) 6.870 0.804 ( 0.000 0.000 6.870) 6.870 1.742 ( 0.000 0.000 -9.942) 9.942 1.742 ( 0.000 0.000 9.942) 9.942 1.828 ( 0.000 0.000 -1.905) 1.905 1.828 ( 0.000 0.000 1.905) 1.905 3.256 ( 0.000 0.000 -2.435) 2.435 3.256 ( 0.000 0.000 2.435) 2.435 4.131 ( 0.000 0.000 -8.357) 8.357 4.131 ( 0.000 0.000 8.357) 8.357 6.559 ( 0.000 0.000 -2.493) 2.493 6.559 ( 0.000 0.000 2.493) 2.493 9.389 ( 0.000 0.000 -9.896) 9.896 9.389 ( 0.000 0.000 9.896) 9.896 9.467 ( 0.000 0.000 -11.380) 11.380 9.467 ( 0.000 0.000 11.380) 11.380 10.709 ( 0.000 0.000 -9.310) 9.310 10.709 ( 0.000 0.000 9.310) 9.310 13.511 ( 0.000 0.000 -4.149) 4.149 13.511 ( 0.000 0.000 4.150) 4.150 15.681 ( 0.000 0.000 -10.452) 10.452 15.681 ( 0.000 0.000 10.452) 10.452 16.802 ( 0.000 0.000 -9.201) 9.201 16.802 ( 0.000 0.000 9.201) 9.201 ======================= Grid point 578 (70/90) ======================= q-point: ( 0.06 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 1.106 ( 12.170 21.080 -7.782) 25.555 1.106 ( 12.170 21.080 7.782) 25.555 1.409 ( 7.808 13.524 -14.036) 20.996 1.409 ( 7.808 13.524 14.036) 20.996 2.326 ( -0.258 -0.447 -27.517) 27.522 2.326 ( -0.258 -0.447 27.517) 27.522 2.361 ( 1.389 2.406 -9.860) 10.244 2.361 ( 1.389 2.406 9.860) 10.244 2.712 ( 14.348 24.851 -3.442) 28.902 2.712 ( 14.348 24.851 3.442) 28.902 5.426 ( -5.473 -9.479 -9.636) 14.583 5.426 ( -5.473 -9.479 9.636) 14.583 8.619 ( 4.215 7.300 -13.034) 15.522 8.619 ( 4.215 7.300 13.034) 15.522 10.299 ( 27.745 48.055 -42.020) 69.604 10.299 ( 27.745 48.055 42.020) 69.604 11.143 ( -1.943 -3.365 -0.570) 3.928 11.143 ( -1.943 -3.365 0.570) 3.928 11.239 ( -1.888 -3.270 -8.434) 9.241 11.239 ( -1.888 -3.270 8.434) 9.241 16.980 ( -17.064 -29.557 -4.791) 34.464 16.980 ( -17.064 -29.557 4.791) 34.464 18.669 ( -9.386 -16.258 -22.079) 28.981 18.669 ( -9.386 -16.258 22.079) 28.981 ======================= Grid point 580 (71/90) ======================= q-point: ( 0.12 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 1.480 ( 6.903 10.689 -5.966) 14.053 1.480 ( 6.903 10.689 5.966) 14.053 1.520 ( 1.815 2.940 -10.601) 11.150 1.520 ( 1.815 2.940 10.601) 11.150 2.303 ( -1.335 -1.759 -28.320) 28.406 2.303 ( -1.335 -1.759 28.320) 28.406 2.445 ( 3.805 6.586 -9.436) 12.120 2.445 ( 3.805 6.586 9.436) 12.120 3.366 ( 26.672 28.112 -4.251) 38.984 3.366 ( 26.672 28.112 4.251) 38.984 5.235 ( -6.239 -7.465 -6.032) 11.447 5.235 ( -6.239 -7.465 6.032) 11.447 8.791 ( 5.243 9.577 -12.756) 16.790 8.791 ( 5.243 9.577 12.756) 16.790 10.613 ( -7.219 -9.379 -3.560) 12.360 10.613 ( -7.219 -9.379 3.560) 12.360 11.124 ( -3.068 -4.282 -8.529) 10.024 11.124 ( -3.068 -4.282 8.529) 10.024 11.603 ( 27.474 31.133 -41.027) 58.372 11.603 ( 27.474 31.133 41.027) 58.372 16.424 ( -16.720 -19.271 -5.247) 26.048 16.424 ( -16.720 -19.271 5.247) 26.048 18.323 ( -12.597 -14.754 -21.322) 28.827 18.323 ( -12.597 -14.754 21.322) 28.827 ======================= Grid point 582 (72/90) ======================= q-point: ( 0.19 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 1.410 ( -5.399 -5.278 -11.294) 13.585 1.410 ( -5.399 -5.278 11.294) 13.585 1.719 ( 3.963 7.167 -7.389) 11.030 1.719 ( 3.963 7.167 7.389) 11.030 2.241 ( -3.090 -3.035 -27.114) 27.457 2.241 ( -3.090 -3.035 27.114) 27.457 2.631 ( 6.187 12.675 -7.934) 16.183 2.631 ( 6.187 12.675 7.934) 16.183 4.060 ( 22.629 18.018 -12.371) 31.460 4.060 ( 22.629 18.018 12.371) 31.460 5.111 ( 0.076 -1.219 -2.593) 2.867 5.111 ( 0.076 -1.219 2.593) 2.867 8.970 ( 3.289 10.878 -12.227) 16.693 8.970 ( 3.289 10.878 12.227) 16.693 10.299 ( -12.612 -13.765 -7.976) 20.301 10.299 ( -12.612 -13.765 7.976) 20.301 11.029 ( -3.105 -3.261 -8.434) 9.561 11.029 ( -3.105 -3.261 8.434) 9.561 12.321 ( 23.816 20.158 -33.186) 45.551 12.321 ( 23.816 20.158 33.186) 45.551 16.046 ( -10.298 -9.882 -0.547) 14.283 16.046 ( -10.298 -9.882 0.547) 14.283 17.945 ( -14.158 -14.281 -19.429) 27.962 17.945 ( -14.158 -14.281 19.429) 27.962 ======================= Grid point 584 (73/90) ======================= q-point: ( 0.25 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 1.241 ( -7.251 -5.672 -6.320) 11.167 1.241 ( -7.251 -5.672 6.320) 11.167 1.800 ( 1.117 1.633 -5.154) 5.521 1.800 ( 1.117 1.633 5.154) 5.521 2.135 ( -4.957 -4.038 -23.391) 24.249 2.135 ( -4.957 -4.038 23.391) 24.249 2.882 ( 5.434 15.929 -5.579) 17.731 2.882 ( 5.434 15.929 5.579) 17.731 4.355 ( 1.642 0.410 -17.619) 17.700 4.355 ( 1.642 0.410 17.619) 17.700 5.343 ( 19.456 12.010 -7.610) 24.098 5.343 ( 19.456 12.010 7.610) 24.098 9.117 ( 0.908 11.408 -11.405) 16.157 9.117 ( 0.908 11.408 11.405) 16.157 9.951 ( -11.586 -12.424 -8.586) 19.035 9.951 ( -11.586 -12.424 8.586) 19.035 10.954 ( -2.604 -2.196 -8.857) 9.489 10.954 ( -2.604 -2.196 8.857) 9.489 12.829 ( 17.205 11.634 -21.676) 30.020 12.829 ( 17.205 11.634 21.676) 30.020 15.852 ( -4.769 -4.230 -6.550) 9.140 15.852 ( -4.769 -4.230 6.550) 9.140 17.559 ( -14.058 -13.441 -17.321) 26.044 17.559 ( -14.058 -13.441 17.321) 26.044 ======================= Grid point 586 (74/90) ======================= q-point: ( 0.31 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 1.061 ( -7.223 -4.673 -1.120) 8.675 1.061 ( -7.223 -4.673 1.120) 8.675 1.811 ( 0.360 -1.552 -3.754) 4.078 1.811 ( 0.360 -1.552 3.754) 4.078 1.998 ( -5.936 -3.898 -17.454) 18.843 1.998 ( -5.936 -3.898 17.454) 18.843 3.115 ( 2.521 16.242 -3.949) 16.904 3.115 ( 2.521 16.242 3.949) 16.904 4.291 ( -4.355 -2.874 -13.330) 14.315 4.291 ( -4.355 -2.874 13.330) 14.315 5.849 ( 22.041 11.337 -4.810) 25.248 5.849 ( 22.041 11.337 4.810) 25.248 9.240 ( 0.369 11.546 -10.576) 15.662 9.240 ( 0.369 11.546 10.576) 15.662 9.672 ( -7.646 -9.530 -9.223) 15.308 9.672 ( -7.646 -9.530 9.223) 15.308 10.884 ( -3.271 -1.964 -9.286) 10.039 10.884 ( -3.271 -1.964 9.286) 10.039 13.170 ( 11.732 7.444 -12.847) 18.924 13.170 ( 11.732 7.444 12.847) 18.924 15.767 ( -2.138 -2.118 -9.990) 10.433 15.767 ( -2.138 -2.118 9.990) 10.433 17.206 ( -11.923 -11.560 -14.741) 22.206 17.206 ( -11.923 -11.560 14.741) 22.206 ======================= Grid point 588 (75/90) ======================= q-point: ( 0.38 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.911 ( -5.544 -2.765 -3.680) 7.206 0.911 ( -5.544 -2.765 3.680) 7.206 1.779 ( -0.655 -4.923 -6.190) 7.936 1.779 ( -0.655 -4.923 6.190) 7.936 1.880 ( -3.874 -0.946 -8.688) 9.560 1.880 ( -3.874 -0.946 8.688) 9.560 3.285 ( -1.163 15.116 -3.043) 15.463 3.285 ( -1.163 15.116 3.043) 15.463 4.197 ( -3.573 -1.392 -10.091) 10.795 4.197 ( -3.573 -1.392 10.091) 10.795 6.270 ( 15.917 5.653 -3.140) 17.180 6.270 ( 15.917 5.653 3.140) 17.180 9.360 ( 0.598 10.117 -9.870) 14.146 9.360 ( 0.598 10.117 9.870) 14.146 9.503 ( -2.977 -5.876 -9.993) 11.969 9.503 ( -2.977 -5.876 9.993) 11.969 10.801 ( -3.992 -1.794 -9.392) 10.362 10.801 ( -3.992 -1.794 9.392) 10.362 13.395 ( 6.888 5.536 -7.232) 11.419 13.395 ( 6.888 5.536 7.232) 11.419 15.716 ( -1.595 -2.108 -10.626) 10.950 15.716 ( -1.595 -2.108 10.626) 10.950 16.935 ( -7.440 -8.327 -11.567) 16.077 16.935 ( -7.440 -8.327 11.567) 16.077 ======================= Grid point 590 (76/90) ======================= q-point: ( 0.44 0.06 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.824 ( -2.422 -0.348 -6.601) 7.040 0.824 ( -2.422 -0.348 6.601) 7.040 1.715 ( 0.034 -4.413 -7.913) 9.061 1.715 ( 0.034 -4.413 7.913) 9.061 1.843 ( -0.860 0.261 -3.586) 3.697 1.843 ( -0.860 0.261 3.586) 3.697 3.373 ( -5.073 13.261 -2.637) 14.441 3.373 ( -5.073 13.261 2.637) 14.441 4.146 ( -1.676 0.356 -8.666) 8.833 4.146 ( -1.676 0.357 8.666) 8.833 6.495 ( 6.996 -0.652 -2.525) 7.466 6.495 ( 6.996 -0.652 2.525) 7.466 9.416 ( 1.477 -3.595 -9.273) 10.055 9.416 ( 1.477 -3.595 9.273) 10.055 9.469 ( -2.460 7.611 -7.594) 11.029 9.469 ( -2.460 7.611 7.594) 11.029 10.729 ( -2.316 -0.365 -9.228) 9.521 10.729 ( -2.316 -0.365 9.228) 9.521 13.515 ( 1.607 3.543 -4.532) 5.973 13.515 ( 1.607 3.543 4.532) 5.973 15.675 ( -0.443 -1.870 -10.117) 10.298 15.675 ( -0.443 -1.870 10.117) 10.298 16.793 ( -1.535 -4.466 -9.079) 10.234 16.793 ( -1.535 -4.466 9.079) 10.234 ======================= Grid point 612 (77/90) ======================= q-point: ( 0.12 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 1.429 ( -3.379 -5.852 -12.107) 13.866 1.429 ( -3.379 -5.852 12.107) 13.866 1.727 ( 4.241 7.346 -7.196) 11.124 1.727 ( 4.241 7.346 7.196) 11.124 2.252 ( -1.957 -3.390 -26.728) 27.013 2.252 ( -1.957 -3.390 26.728) 27.013 2.653 ( 8.097 14.024 -8.202) 18.152 2.653 ( 8.097 14.024 8.202) 18.152 3.938 ( 15.496 26.841 -10.461) 32.711 3.938 ( 15.496 26.841 10.461) 32.711 5.108 ( -2.113 -3.659 -0.511) 4.256 5.108 ( -2.113 -3.659 0.511) 4.256 9.008 ( 6.616 11.459 -12.262) 18.040 9.008 ( 6.616 11.459 12.262) 18.040 10.337 ( -9.470 -16.403 -7.604) 20.410 10.337 ( -9.470 -16.403 7.604) 20.410 11.038 ( -2.373 -4.110 -8.377) 9.628 11.038 ( -2.373 -4.110 8.377) 9.628 12.207 ( 15.893 27.528 -35.091) 47.348 12.207 ( 15.893 27.528 35.091) 47.348 16.089 ( -7.893 -13.671 -0.439) 15.792 16.089 ( -7.893 -13.671 0.439) 15.792 17.996 ( -10.199 -17.665 -19.746) 28.390 17.996 ( -10.199 -17.665 19.746) 28.390 ======================= Grid point 614 (78/90) ======================= q-point: ( 0.19 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 1.289 ( -5.261 -6.647 -7.899) 11.587 1.289 ( -5.261 -6.647 7.899) 11.587 1.801 ( 0.490 1.102 -4.418) 4.580 1.801 ( 0.490 1.102 4.418) 4.580 2.165 ( -3.487 -4.564 -23.256) 23.954 2.165 ( -3.487 -4.564 23.256) 23.954 2.967 ( 7.453 19.724 -5.621) 21.822 2.967 ( 7.453 19.724 5.621) 21.822 4.312 ( 5.919 6.155 -17.863) 19.799 4.312 ( 5.919 6.155 17.863) 19.799 5.192 ( 10.443 10.337 -7.216) 16.370 5.192 ( 10.443 10.337 7.216) 16.370 9.221 ( 3.266 13.228 -11.584) 17.884 9.221 ( 3.266 13.228 11.584) 17.884 10.001 ( -10.281 -15.343 -8.234) 20.222 10.001 ( -10.281 -15.343 8.234) 20.222 10.966 ( -1.863 -2.944 -8.453) 9.143 10.966 ( -1.863 -2.944 8.453) 9.143 12.686 ( 14.379 16.383 -24.429) 32.741 12.686 ( 14.379 16.383 24.429) 32.741 15.883 ( -4.686 -6.365 -5.372) 9.557 15.883 ( -4.686 -6.365 5.372) 9.557 17.631 ( -11.733 -16.768 -17.871) 27.170 17.631 ( -11.733 -16.768 17.871) 27.170 ======================= Grid point 616 (79/90) ======================= q-point: ( 0.25 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 1.127 ( -6.066 -5.602 -2.927) 8.761 1.127 ( -6.066 -5.602 2.927) 8.761 1.791 ( -0.499 -2.462 -2.704) 3.691 1.791 ( -0.499 -2.462 2.704) 3.691 2.045 ( -4.634 -4.926 -17.600) 18.855 2.045 ( -4.634 -4.926 17.600) 18.855 3.272 ( 3.322 21.800 -4.137) 22.436 3.272 ( 3.322 21.800 4.137) 22.436 4.329 ( -2.664 -1.913 -15.170) 15.520 4.329 ( -2.664 -1.913 15.170) 15.520 5.600 ( 19.307 12.729 -5.790) 23.840 5.600 ( 19.307 12.729 5.790) 23.840 9.377 ( -0.293 12.588 -10.827) 16.606 9.377 ( -0.293 12.588 10.827) 16.606 9.703 ( -8.122 -10.944 -8.580) 16.104 9.703 ( -8.122 -10.944 8.580) 16.104 10.909 ( -1.976 -2.297 -8.748) 9.258 10.909 ( -1.976 -2.297 8.748) 9.258 13.046 ( 12.200 10.584 -15.299) 22.247 13.046 ( 12.200 10.584 15.299) 22.247 15.780 ( -2.348 -3.115 -9.264) 10.051 15.780 ( -2.348 -3.115 9.264) 10.051 17.271 ( -11.076 -15.023 -15.509) 24.267 17.271 ( -11.076 -15.023 15.509) 24.267 ======================= Grid point 618 (80/90) ======================= q-point: ( 0.31 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.978 ( -5.574 -3.486 -2.085) 6.897 0.978 ( -5.574 -3.486 2.085) 6.897 1.741 ( -0.914 -5.108 -3.986) 6.543 1.741 ( -0.914 -5.108 3.986) 6.543 1.924 ( -3.853 -3.691 -10.413) 11.700 1.924 ( -3.853 -3.691 10.413) 11.700 3.505 ( -1.396 21.180 -3.594) 21.528 3.505 ( -1.396 21.180 3.594) 21.528 4.256 ( -3.931 0.345 -11.458) 12.118 4.256 ( -3.931 0.345 11.458) 12.118 6.027 ( 17.932 6.041 -3.605) 19.263 6.027 ( 17.932 6.041 3.605) 19.263 9.412 ( -1.901 -5.093 -10.460) 11.788 9.412 ( -1.901 -5.093 10.460) 11.788 9.574 ( -3.910 9.722 -8.623) 13.571 9.574 ( -3.910 9.722 8.623) 13.571 10.844 ( -3.038 -2.112 -8.962) 9.696 10.844 ( -3.038 -2.112 8.962) 9.696 13.326 ( 9.029 8.635 -9.017) 15.408 13.326 ( 9.029 8.635 9.017) 15.408 15.719 ( -1.688 -2.957 -10.204) 10.757 15.719 ( -1.688 -2.957 10.204) 10.757 16.967 ( -8.038 -11.951 -12.270) 18.921 16.967 ( -8.038 -11.951 12.270) 18.921 ======================= Grid point 620 (81/90) ======================= q-point: ( 0.38 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.874 ( -3.747 -0.908 -5.958) 7.096 0.874 ( -3.747 -0.908 5.958) 7.096 1.667 ( -0.625 -5.698 -5.463) 7.919 1.667 ( -0.625 -5.698 5.463) 7.919 1.851 ( -1.197 -2.216 -5.115) 5.702 1.851 ( -1.197 -2.216 5.115) 5.702 3.644 ( -5.531 18.621 -3.420) 19.724 3.644 ( -5.531 18.621 3.420) 19.724 4.211 ( -3.946 4.143 -9.528) 11.114 4.211 ( -3.946 4.143 9.528) 11.114 6.314 ( 12.213 -1.374 -2.635) 12.570 6.314 ( 12.213 -1.374 2.635) 12.570 9.322 ( 1.084 -8.473 -11.290) 14.157 9.322 ( 1.084 -8.473 11.290) 14.157 9.645 ( -3.857 14.006 -8.671) 16.918 9.645 ( -3.857 14.006 8.671) 16.918 10.770 ( -3.022 -1.263 -8.860) 9.446 10.770 ( -3.022 -1.263 8.860) 9.446 13.523 ( 4.004 7.473 -5.501) 10.106 13.523 ( 4.004 7.473 5.501) 10.106 15.660 ( -1.029 -3.591 -9.203) 9.932 15.660 ( -1.029 -3.591 9.203) 9.932 16.769 ( -3.077 -7.936 -8.764) 12.217 16.769 ( -3.077 -7.936 8.764) 12.217 ======================= Grid point 622 (82/90) ======================= q-point: ( 0.44 0.12 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.836 ( -0.806 1.396 -7.474) 7.646 0.836 ( -0.806 1.396 7.474) 7.646 1.630 ( 2.259 -3.913 -5.307) 6.970 1.630 ( 2.259 -3.913 5.307) 6.970 1.831 ( 0.812 -1.407 -3.773) 4.108 1.831 ( 0.812 -1.407 3.773) 4.108 3.688 ( -9.188 15.914 -3.346) 18.679 3.688 ( -9.188 15.914 3.346) 18.679 4.198 ( -3.589 6.216 -8.989) 11.503 4.198 ( -3.589 6.216 8.989) 11.503 6.414 ( 4.270 -7.396 -2.379) 8.865 6.414 ( 4.270 -7.396 2.379) 8.865 9.290 ( 4.135 -7.163 -11.748) 14.367 9.290 ( 4.135 -7.163 11.748) 14.367 9.686 ( -6.899 11.949 -8.470) 16.190 9.686 ( -6.899 11.949 8.470) 16.190 10.734 ( -0.388 0.672 -8.697) 8.731 10.734 ( -0.388 0.672 8.697) 8.731 13.598 ( -2.660 4.607 -4.392) 6.899 13.598 ( -2.660 4.607 4.392) 6.899 15.629 ( 1.533 -2.655 -8.580) 9.111 15.629 ( 1.533 -2.655 8.580) 9.111 16.704 ( 2.465 -4.269 -7.232) 8.752 16.704 ( 2.465 -4.269 7.232) 8.752 ======================= Grid point 648 (83/90) ======================= q-point: ( 0.19 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 1.152 ( -3.944 -6.831 -3.699) 8.713 1.152 ( -3.944 -6.831 3.699) 8.713 1.782 ( -1.458 -2.526 -1.459) 3.261 1.782 ( -1.458 -2.526 1.459) 3.261 2.060 ( -3.364 -5.826 -17.607) 18.849 2.060 ( -3.364 -5.826 17.607) 18.849 3.365 ( 10.949 18.964 -4.084) 22.275 3.365 ( 10.949 18.964 4.084) 22.275 4.343 ( -0.652 -1.129 -16.028) 16.081 4.343 ( -0.652 -1.129 16.028) 16.081 5.487 ( 9.959 17.250 -6.235) 20.872 5.487 ( 9.959 17.250 6.235) 20.872 9.447 ( 4.122 7.139 -11.022) 13.764 9.447 ( 4.122 7.139 11.022) 13.764 9.726 ( -5.831 -10.099 -8.330) 14.331 9.726 ( -5.831 -10.099 8.330) 14.331 10.912 ( -1.419 -2.458 -8.396) 8.863 10.912 ( -1.419 -2.458 8.396) 8.863 12.989 ( 8.307 14.389 -16.291) 23.269 12.989 ( 8.307 14.389 16.291) 23.269 15.785 ( -2.159 -3.739 -8.968) 9.953 15.785 ( -2.159 -3.739 8.968) 9.953 17.291 ( -9.720 -16.835 -15.776) 25.035 17.291 ( -9.720 -16.835 15.776) 25.035 ======================= Grid point 650 (84/90) ======================= q-point: ( 0.25 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 1.024 ( -4.111 -4.599 -0.970) 6.244 1.024 ( -4.111 -4.599 0.970) 6.244 1.714 ( -1.924 -4.850 -1.513) 5.433 1.714 ( -1.924 -4.850 1.513) 5.433 1.942 ( -3.551 -5.330 -11.225) 12.923 1.942 ( -3.551 -5.330 11.225) 12.923 3.687 ( 4.310 17.710 -3.551) 18.569 3.687 ( 4.310 17.710 3.551) 18.569 4.328 ( -1.212 3.400 -12.246) 12.767 4.328 ( -1.212 3.400 12.246) 12.767 5.822 ( 12.557 9.006 -4.053) 15.976 5.822 ( 12.557 9.006 4.053) 15.976 9.386 ( -4.573 -9.805 -10.525) 15.094 9.386 ( -4.573 -9.805 10.525) 15.094 9.725 ( 0.644 10.862 -8.626) 13.886 9.725 ( 0.644 10.862 8.626) 13.886 10.862 ( -1.794 -2.463 -8.365) 8.903 10.862 ( -1.794 -2.463 8.365) 8.903 13.270 ( 8.917 12.046 -10.221) 18.141 13.270 ( 8.917 12.046 10.221) 18.141 15.718 ( -1.932 -3.446 -9.859) 10.621 15.718 ( -1.932 -3.446 9.859) 10.621 16.978 ( -8.269 -13.872 -12.633) 20.504 16.978 ( -8.269 -13.872 12.633) 20.504 ======================= Grid point 652 (85/90) ======================= q-point: ( 0.31 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.925 ( -3.443 -1.867 -5.285) 6.578 0.925 ( -3.443 -1.867 5.285) 6.578 1.628 ( -1.551 -5.624 -2.974) 6.548 1.628 ( -1.551 -5.624 2.974) 6.548 1.844 ( -1.941 -4.280 -6.277) 7.841 1.844 ( -1.941 -4.280 6.277) 7.841 3.855 ( -0.897 10.884 -2.731) 11.257 3.855 ( -0.897 10.884 2.731) 11.257 4.380 ( -3.655 14.361 -8.829) 17.250 4.380 ( -3.655 14.361 8.829) 17.250 6.078 ( 12.126 -1.137 -2.845) 12.507 6.078 ( 12.126 -1.137 2.845) 12.507 9.232 ( -1.431 -9.265 -11.394) 14.755 9.232 ( -1.431 -9.265 11.394) 14.755 9.838 ( -1.764 12.719 -7.902) 15.077 9.838 ( -1.764 12.719 7.902) 15.077 10.801 ( -2.385 -2.169 -8.120) 8.737 10.801 ( -2.385 -2.169 8.120) 8.737 13.525 ( 6.516 11.234 -6.550) 14.545 13.525 ( 6.516 11.234 6.550) 14.545 15.643 ( -1.903 -4.769 -8.109) 9.598 15.643 ( -1.903 -4.769 8.109) 9.598 16.746 ( -4.571 -9.791 -8.413) 13.695 16.746 ( -4.571 -9.791 8.413) 13.695 ======================= Grid point 654 (86/90) ======================= q-point: ( 0.38 0.19 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.871 ( -1.872 0.499 -8.015) 8.246 0.871 ( -1.872 0.499 8.015) 8.246 1.565 ( 0.384 -4.322 -3.059) 5.309 1.565 ( 0.384 -4.322 3.059) 5.309 1.793 ( 0.486 -3.377 -4.187) 5.401 1.793 ( 0.486 -3.377 4.187) 5.401 3.904 ( -2.554 6.208 -1.844) 6.962 3.904 ( -2.554 6.208 1.844) 6.962 4.450 ( -9.158 20.239 -6.866) 23.251 4.450 ( -9.158 20.239 6.866) 23.251 6.211 ( 9.027 -8.924 -2.376) 12.914 6.211 ( 9.027 -8.924 2.376) 12.914 9.156 ( 2.254 -7.609 -12.239) 14.586 9.156 ( 2.254 -7.609 12.239) 14.586 9.908 ( -4.414 11.499 -7.085) 14.209 9.908 ( -4.414 11.499 7.085) 14.209 10.749 ( -1.327 -0.815 -7.618) 7.776 10.749 ( -1.327 -0.815 7.618) 7.776 13.691 ( 0.134 8.990 -4.976) 10.276 13.691 ( 0.134 8.990 4.976) 10.276 15.574 ( 0.291 -4.836 -6.236) 7.897 15.574 ( 0.291 -4.836 6.236) 7.897 16.629 ( 0.097 -5.897 -5.220) 7.876 16.629 ( 0.097 -5.897 5.220) 7.876 ======================= Grid point 682 (87/90) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.947 ( -1.784 -3.090 -4.983) 6.129 0.947 ( -1.784 -3.090 4.983) 6.129 1.613 ( -2.818 -4.880 -1.244) 5.771 1.613 ( -2.818 -4.880 1.244) 5.771 1.839 ( -2.780 -4.815 -6.780) 8.768 1.839 ( -2.780 -4.815 6.780) 8.768 3.911 ( 2.912 5.044 -1.272) 5.962 3.911 ( 2.912 5.044 1.272) 5.962 4.510 ( 8.028 13.905 -7.586) 17.758 4.510 ( 8.028 13.905 7.586) 17.758 5.949 ( 2.132 3.692 -2.997) 5.211 5.949 ( 2.132 3.692 2.997) 5.211 9.197 ( -4.682 -8.110 -11.427) 14.774 9.197 ( -4.682 -8.110 11.427) 14.774 9.923 ( 4.686 8.117 -7.514) 12.013 9.923 ( 4.686 8.117 7.514) 12.013 10.810 ( -1.547 -2.680 -7.614) 8.219 10.810 ( -1.547 -2.680 7.614) 8.219 13.524 ( 7.496 12.983 -7.014) 16.551 13.524 ( 7.496 12.983 7.014) 16.551 15.635 ( -2.838 -4.915 -7.591) 9.478 15.635 ( -2.838 -4.915 7.591) 9.478 16.736 ( -5.772 -9.997 -8.256) 14.192 16.736 ( -5.772 -9.997 8.256) 14.192 ======================= Grid point 684 (88/90) ======================= q-point: ( 0.31 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.900 ( -1.372 -0.697 -8.316) 8.457 0.900 ( -1.372 -0.697 8.316) 8.457 1.532 ( -1.257 -3.702 -1.149) 4.075 1.532 ( -1.257 -3.702 1.149) 4.075 1.759 ( -1.104 -4.030 -4.694) 6.285 1.759 ( -1.104 -4.030 4.694) 6.285 3.956 ( -0.117 1.602 -0.254) 1.627 3.956 ( -0.117 1.603 0.254) 1.627 4.786 ( -0.058 23.187 -4.670) 23.653 4.786 ( -0.058 23.187 4.670) 23.653 5.978 ( 4.793 -8.707 -2.495) 10.247 5.978 ( 4.793 -8.707 2.495) 10.247 9.075 ( -1.119 -6.241 -12.556) 14.066 9.075 ( -1.119 -6.241 12.556) 14.066 10.044 ( 0.260 7.710 -5.783) 9.641 10.044 ( 0.260 7.710 5.783) 9.641 10.760 ( -1.356 -1.776 -6.224) 6.613 10.760 ( -1.356 -1.776 6.224) 6.613 13.757 ( 4.294 11.174 -5.650) 13.237 13.757 ( 4.294 11.174 5.650) 13.237 15.533 ( -1.981 -5.810 -4.031) 7.344 15.533 ( -1.981 -5.810 4.031) 7.344 16.587 ( -2.177 -5.946 -3.734) 7.351 16.587 ( -2.177 -5.946 3.734) 7.351 ======================= Grid point 686 (89/90) ======================= q-point: ( 0.38 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.885 ( -0.385 0.667 -9.675) 9.706 0.885 ( -0.385 0.667 9.675) 9.706 1.502 ( 1.082 -1.873 -1.201) 2.474 1.502 ( 1.082 -1.873 1.201) 2.474 1.728 ( 1.625 -2.815 -4.160) 5.279 1.728 ( 1.625 -2.815 4.160) 5.279 3.961 ( -0.595 1.031 -0.066) 1.192 3.961 ( -0.595 1.031 0.066) 1.192 4.910 ( -13.296 23.030 -3.977) 26.888 4.910 ( -13.296 23.030 3.977) 26.888 5.970 ( 8.322 -14.414 -2.348) 16.809 5.970 ( 8.322 -14.414 2.348) 16.809 9.034 ( 2.498 -4.327 -13.053) 13.977 9.034 ( 2.498 -4.327 13.053) 13.977 10.085 ( -3.478 6.024 -4.584) 8.331 10.085 ( -3.478 6.024 4.584) 8.331 10.738 ( 0.210 -0.364 -5.126) 5.143 10.738 ( 0.210 -0.364 5.126) 5.143 13.856 ( -3.915 6.780 -5.428) 9.527 13.856 ( -3.915 6.780 5.428) 9.527 15.481 ( 2.301 -3.985 -2.717) 5.344 15.481 ( 2.301 -3.985 2.717) 5.344 16.540 ( 1.746 -3.024 -2.016) 4.032 16.540 ( 1.746 -3.024 2.016) 4.032 ======================= Grid point 718 (90/90) ======================= q-point: ( 0.31 0.31 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.35e-04 3.35e-04 8.58e-05 8.58e-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| 0.892 ( -0.105 -0.183 -10.371) 10.373 0.892 ( -0.105 -0.183 10.371) 10.373 1.485 ( -0.620 -1.074 -0.028) 1.241 1.485 ( -0.620 -1.074 0.028) 1.241 1.697 ( -1.043 -1.807 -4.341) 4.816 1.697 ( -1.043 -1.807 4.341) 4.816 3.969 ( 0.119 0.206 -0.140) 0.276 3.969 ( 0.119 0.206 0.140) 0.276 5.215 ( 9.914 17.171 -2.896) 20.038 5.215 ( 9.914 17.171 2.896) 20.038 5.754 ( -6.799 -11.776 -2.261) 13.784 5.754 ( -6.799 -11.776 2.261) 13.784 8.990 ( -1.241 -2.150 -13.391) 13.619 8.990 ( -1.241 -2.150 13.391) 13.619 10.145 ( 1.441 2.496 -2.493) 3.811 10.145 ( 1.441 2.496 2.493) 3.811 10.734 ( -0.410 -0.710 -2.759) 2.878 10.734 ( -0.410 -0.710 2.759) 2.878 13.929 ( 2.907 5.035 -5.863) 8.257 13.929 ( 2.907 5.035 5.863) 8.257 15.437 ( -1.715 -2.971 -0.540) 3.473 15.437 ( -1.715 -2.971 0.540) 3.473 16.509 ( -1.105 -1.914 -0.509) 2.268 16.509 ( -1.105 -1.914 0.509) 2.268 =================== 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 10.0 192.439 192.439 77.499 -0.000 0.000 -0.000 3/24576 20.0 109.619 109.619 76.197 -0.000 0.000 -0.000 3/24576 30.0 83.159 83.159 76.529 -0.000 0.000 -0.000 3/24576 40.0 66.829 66.829 70.053 -0.000 0.000 -0.000 3/24576 50.0 55.943 55.943 62.670 -0.000 0.000 -0.000 3/24576 60.0 48.093 48.093 55.901 -0.000 0.000 -0.000 3/24576 70.0 42.073 42.073 49.999 -0.000 0.000 -0.000 3/24576 80.0 37.272 37.272 44.921 -0.000 0.000 -0.000 3/24576 90.0 33.351 33.351 40.563 -0.000 0.000 -0.000 3/24576 100.0 30.099 30.099 36.819 -0.000 0.000 -0.000 3/24576 110.0 27.372 27.372 33.593 -0.000 0.000 -0.000 3/24576 120.0 25.061 25.061 30.805 -0.000 0.000 -0.000 3/24576 130.0 23.086 23.086 28.383 -0.000 0.000 -0.000 3/24576 140.0 21.385 21.385 26.271 -0.000 0.000 -0.000 3/24576 150.0 19.907 19.907 24.420 -0.000 0.000 -0.000 3/24576 160.0 18.614 18.614 22.790 -0.000 0.000 -0.000 3/24576 170.0 17.475 17.475 21.348 -0.000 0.000 -0.000 3/24576 180.0 16.465 16.465 20.066 -0.000 0.000 -0.000 3/24576 190.0 15.564 15.564 18.922 -0.000 0.000 -0.000 3/24576 200.0 14.757 14.757 17.895 -0.000 0.000 -0.000 3/24576 210.0 14.028 14.028 16.970 -0.000 0.000 -0.000 3/24576 220.0 13.369 13.369 16.133 -0.000 0.000 -0.000 3/24576 230.0 12.769 12.769 15.373 -0.000 0.000 -0.000 3/24576 240.0 12.220 12.220 14.681 -0.000 0.000 -0.000 3/24576 250.0 11.717 11.717 14.048 -0.000 0.000 -0.000 3/24576 260.0 11.255 11.255 13.466 -0.000 0.000 -0.000 3/24576 270.0 10.827 10.827 12.931 -0.000 0.000 -0.000 3/24576 280.0 10.431 10.431 12.437 -0.000 0.000 -0.000 3/24576 290.0 10.064 10.064 11.979 -0.000 0.000 -0.000 3/24576 300.0 9.722 9.722 11.554 -0.000 0.000 -0.000 3/24576 310.0 9.402 9.402 11.158 -0.000 0.000 -0.000 3/24576 320.0 9.103 9.103 10.789 -0.000 0.000 -0.000 3/24576 330.0 8.823 8.823 10.444 -0.000 0.000 -0.000 3/24576 340.0 8.559 8.559 10.120 -0.000 0.000 -0.000 3/24576 350.0 8.311 8.311 9.816 -0.000 0.000 -0.000 3/24576 360.0 8.078 8.078 9.530 -0.000 0.000 -0.000 3/24576 370.0 7.857 7.857 9.261 -0.000 0.000 -0.000 3/24576 380.0 7.648 7.648 9.006 -0.000 0.000 -0.000 3/24576 390.0 7.449 7.449 8.766 -0.000 0.000 -0.000 3/24576 400.0 7.261 7.261 8.538 -0.000 0.000 -0.000 3/24576 410.0 7.083 7.083 8.321 -0.000 0.000 -0.000 3/24576 420.0 6.913 6.913 8.116 -0.000 0.000 -0.000 3/24576 430.0 6.751 6.751 7.921 -0.000 0.000 -0.000 3/24576 440.0 6.596 6.596 7.735 -0.000 0.000 -0.000 3/24576 450.0 6.449 6.449 7.557 -0.000 0.000 -0.000 3/24576 460.0 6.308 6.308 7.388 -0.000 0.000 -0.000 3/24576 470.0 6.173 6.173 7.227 -0.000 0.000 -0.000 3/24576 480.0 6.043 6.043 7.072 -0.000 0.000 -0.000 3/24576 490.0 5.920 5.920 6.924 -0.000 0.000 -0.000 3/24576 500.0 5.801 5.801 6.782 -0.000 0.000 -0.000 3/24576 510.0 5.686 5.686 6.646 -0.000 0.000 -0.000 3/24576 520.0 5.577 5.577 6.515 -0.000 0.000 -0.000 3/24576 530.0 5.471 5.471 6.389 -0.000 0.000 -0.000 3/24576 540.0 5.370 5.370 6.269 -0.000 0.000 -0.000 3/24576 550.0 5.272 5.272 6.152 -0.000 0.000 -0.000 3/24576 560.0 5.177 5.177 6.040 -0.000 0.000 -0.000 3/24576 570.0 5.086 5.086 5.932 -0.000 0.000 -0.000 3/24576 580.0 4.998 4.998 5.828 -0.000 0.000 -0.000 3/24576 590.0 4.914 4.914 5.728 -0.000 0.000 -0.000 3/24576 600.0 4.832 4.832 5.631 -0.000 0.000 -0.000 3/24576 610.0 4.752 4.752 5.537 -0.000 0.000 -0.000 3/24576 620.0 4.676 4.676 5.447 -0.000 0.000 -0.000 3/24576 630.0 4.601 4.601 5.359 -0.000 0.000 -0.000 3/24576 640.0 4.529 4.529 5.274 -0.000 0.000 -0.000 3/24576 650.0 4.460 4.460 5.192 -0.000 0.000 -0.000 3/24576 660.0 4.392 4.392 5.112 -0.000 0.000 -0.000 3/24576 670.0 4.326 4.326 5.035 -0.000 0.000 -0.000 3/24576 680.0 4.263 4.263 4.960 -0.000 0.000 -0.000 3/24576 690.0 4.201 4.201 4.888 -0.000 0.000 -0.000 3/24576 700.0 4.141 4.141 4.817 -0.000 0.000 -0.000 3/24576 710.0 4.083 4.083 4.749 -0.000 0.000 -0.000 3/24576 720.0 4.026 4.026 4.682 -0.000 0.000 -0.000 3/24576 730.0 3.971 3.971 4.617 -0.000 0.000 -0.000 3/24576 740.0 3.917 3.917 4.554 -0.000 0.000 -0.000 3/24576 750.0 3.865 3.865 4.493 -0.000 0.000 -0.000 3/24576 760.0 3.814 3.814 4.434 -0.000 0.000 -0.000 3/24576 770.0 3.765 3.765 4.376 -0.000 0.000 -0.000 3/24576 780.0 3.716 3.716 4.319 -0.000 0.000 -0.000 3/24576 790.0 3.669 3.669 4.264 -0.000 0.000 -0.000 3/24576 800.0 3.624 3.624 4.210 -0.000 0.000 -0.000 3/24576 810.0 3.579 3.579 4.158 -0.000 0.000 -0.000 3/24576 820.0 3.535 3.535 4.107 -0.000 0.000 -0.000 3/24576 830.0 3.493 3.493 4.057 -0.000 0.000 -0.000 3/24576 840.0 3.451 3.451 4.009 -0.000 0.000 -0.000 3/24576 850.0 3.411 3.411 3.961 -0.000 0.000 -0.000 3/24576 860.0 3.371 3.371 3.915 -0.000 0.000 -0.000 3/24576 870.0 3.332 3.332 3.870 -0.000 0.000 -0.000 3/24576 880.0 3.295 3.295 3.826 -0.000 0.000 -0.000 3/24576 890.0 3.258 3.258 3.782 -0.000 0.000 -0.000 3/24576 900.0 3.222 3.222 3.740 -0.000 0.000 -0.000 3/24576 910.0 3.186 3.186 3.699 -0.000 0.000 -0.000 3/24576 920.0 3.152 3.152 3.659 -0.000 0.000 -0.000 3/24576 930.0 3.118 3.118 3.619 -0.000 0.000 -0.000 3/24576 940.0 3.085 3.085 3.581 -0.000 0.000 -0.000 3/24576 950.0 3.052 3.052 3.543 -0.000 0.000 -0.000 3/24576 960.0 3.021 3.021 3.506 -0.000 0.000 -0.000 3/24576 970.0 2.989 2.989 3.469 -0.000 0.000 -0.000 3/24576 980.0 2.959 2.959 3.434 -0.000 0.000 -0.000 3/24576 990.0 2.929 2.929 3.399 -0.000 0.000 -0.000 3/24576 1000.0 2.900 2.900 3.365 -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 23:18:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|