----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 21:54:19]------------------------- 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 4.059450978225672 0.000000000000000 0.000000000000000 b -2.029725489112836 3.515587672561022 0.000000000000000 c 0.000000000000000 0.000000000000000 14.140764669999999 Atomic positions (fractional): *1 La 0.00000000000000 0.00000000000000 0.25000000000000 138.905 2 La 0.00000000000000 0.00000000000000 0.75000000000000 138.905 *3 H 0.33333333333333 0.66666666666667 0.75000000000000 1.008 4 H 0.66666666666667 0.33333333333333 0.25000000000000 1.008 *5 Br 0.33333333333333 0.66666666666667 0.11414798128660 79.904 6 Br 0.66666666666667 0.33333333333333 0.88585201871340 79.904 7 Br 0.66666666666667 0.33333333333333 0.61414798128660 79.904 8 Br 0.33333333333333 0.66666666666667 0.38585201871340 79.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 4.059450978225672 0.000000000000000 0.000000000000000 b -2.029725489112836 3.515587672561022 0.000000000000000 c 0.000000000000000 0.000000000000000 14.140764669999999 Atomic positions (fractional): *1 La 0.00000000000000 0.00000000000000 0.25000000000000 138.905 > 1 2 La 0.00000000000000 0.00000000000000 0.75000000000000 138.905 > 2 *3 H 0.33333333333333 0.66666666666667 0.75000000000000 1.008 > 3 4 H 0.66666666666667 0.33333333333333 0.25000000000000 1.008 > 4 *5 Br 0.33333333333333 0.66666666666667 0.11414798128660 79.904 > 5 6 Br 0.66666666666667 0.33333333333333 0.88585201871340 79.904 > 6 7 Br 0.66666666666667 0.33333333333333 0.61414798128660 79.904 > 7 8 Br 0.33333333333333 0.66666666666667 0.38585201871340 79.904 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.237803912902688 0.000000000000000 0.000000000000000 b -8.118901956451344 14.062350690244088 0.000000000000000 c 0.000000000000000 0.000000000000000 14.140764669999999 Atomic positions (fractional): *1 La 0.00000000000000 0.00000000000000 0.25000000000000 138.905 > 1 2 La 0.25000000000000 0.00000000000000 0.25000000000000 138.905 > 1 3 La 0.50000000000000 0.00000000000000 0.25000000000000 138.905 > 1 4 La 0.75000000000000 0.00000000000000 0.25000000000000 138.905 > 1 5 La 0.00000000000000 0.25000000000000 0.25000000000000 138.905 > 1 6 La 0.25000000000000 0.25000000000000 0.25000000000000 138.905 > 1 7 La 0.50000000000000 0.25000000000000 0.25000000000000 138.905 > 1 8 La 0.75000000000000 0.25000000000000 0.25000000000000 138.905 > 1 9 La 0.00000000000000 0.50000000000000 0.25000000000000 138.905 > 1 10 La 0.25000000000000 0.50000000000000 0.25000000000000 138.905 > 1 11 La 0.50000000000000 0.50000000000000 0.25000000000000 138.905 > 1 12 La 0.75000000000000 0.50000000000000 0.25000000000000 138.905 > 1 13 La 0.00000000000000 0.75000000000000 0.25000000000000 138.905 > 1 14 La 0.25000000000000 0.75000000000000 0.25000000000000 138.905 > 1 15 La 0.50000000000000 0.75000000000000 0.25000000000000 138.905 > 1 16 La 0.75000000000000 0.75000000000000 0.25000000000000 138.905 > 1 17 La 0.00000000000000 0.00000000000000 0.75000000000000 138.905 > 2 18 La 0.25000000000000 0.00000000000000 0.75000000000000 138.905 > 2 19 La 0.50000000000000 0.00000000000000 0.75000000000000 138.905 > 2 20 La 0.75000000000000 0.00000000000000 0.75000000000000 138.905 > 2 21 La 0.00000000000000 0.25000000000000 0.75000000000000 138.905 > 2 22 La 0.25000000000000 0.25000000000000 0.75000000000000 138.905 > 2 23 La 0.50000000000000 0.25000000000000 0.75000000000000 138.905 > 2 24 La 0.75000000000000 0.25000000000000 0.75000000000000 138.905 > 2 25 La 0.00000000000000 0.50000000000000 0.75000000000000 138.905 > 2 26 La 0.25000000000000 0.50000000000000 0.75000000000000 138.905 > 2 27 La 0.50000000000000 0.50000000000000 0.75000000000000 138.905 > 2 28 La 0.75000000000000 0.50000000000000 0.75000000000000 138.905 > 2 29 La 0.00000000000000 0.75000000000000 0.75000000000000 138.905 > 2 30 La 0.25000000000000 0.75000000000000 0.75000000000000 138.905 > 2 31 La 0.50000000000000 0.75000000000000 0.75000000000000 138.905 > 2 32 La 0.75000000000000 0.75000000000000 0.75000000000000 138.905 > 2 *33 H 0.08333333333333 0.16666666666667 0.75000000000000 1.008 > 3 34 H 0.33333333333333 0.16666666666667 0.75000000000000 1.008 > 3 35 H 0.58333333333333 0.16666666666667 0.75000000000000 1.008 > 3 36 H 0.83333333333333 0.16666666666667 0.75000000000000 1.008 > 3 37 H 0.08333333333333 0.41666666666667 0.75000000000000 1.008 > 3 38 H 0.33333333333333 0.41666666666667 0.75000000000000 1.008 > 3 39 H 0.58333333333333 0.41666666666667 0.75000000000000 1.008 > 3 40 H 0.83333333333333 0.41666666666667 0.75000000000000 1.008 > 3 41 H 0.08333333333333 0.66666666666667 0.75000000000000 1.008 > 3 42 H 0.33333333333333 0.66666666666667 0.75000000000000 1.008 > 3 43 H 0.58333333333333 0.66666666666667 0.75000000000000 1.008 > 3 44 H 0.83333333333333 0.66666666666667 0.75000000000000 1.008 > 3 45 H 0.08333333333333 0.91666666666667 0.75000000000000 1.008 > 3 46 H 0.33333333333333 0.91666666666667 0.75000000000000 1.008 > 3 47 H 0.58333333333333 0.91666666666667 0.75000000000000 1.008 > 3 48 H 0.83333333333333 0.91666666666667 0.75000000000000 1.008 > 3 49 H 0.16666666666667 0.08333333333333 0.25000000000000 1.008 > 4 50 H 0.41666666666667 0.08333333333333 0.25000000000000 1.008 > 4 51 H 0.66666666666667 0.08333333333333 0.25000000000000 1.008 > 4 52 H 0.91666666666667 0.08333333333333 0.25000000000000 1.008 > 4 53 H 0.16666666666667 0.33333333333333 0.25000000000000 1.008 > 4 54 H 0.41666666666667 0.33333333333333 0.25000000000000 1.008 > 4 55 H 0.66666666666667 0.33333333333333 0.25000000000000 1.008 > 4 56 H 0.91666666666667 0.33333333333333 0.25000000000000 1.008 > 4 57 H 0.16666666666667 0.58333333333333 0.25000000000000 1.008 > 4 58 H 0.41666666666667 0.58333333333333 0.25000000000000 1.008 > 4 59 H 0.66666666666667 0.58333333333333 0.25000000000000 1.008 > 4 60 H 0.91666666666667 0.58333333333333 0.25000000000000 1.008 > 4 61 H 0.16666666666667 0.83333333333333 0.25000000000000 1.008 > 4 62 H 0.41666666666667 0.83333333333333 0.25000000000000 1.008 > 4 63 H 0.66666666666667 0.83333333333333 0.25000000000000 1.008 > 4 64 H 0.91666666666667 0.83333333333333 0.25000000000000 1.008 > 4 *65 Br 0.08333333333333 0.16666666666667 0.11414798128660 79.904 > 5 66 Br 0.33333333333333 0.16666666666667 0.11414798128660 79.904 > 5 67 Br 0.58333333333333 0.16666666666667 0.11414798128660 79.904 > 5 68 Br 0.83333333333333 0.16666666666667 0.11414798128660 79.904 > 5 69 Br 0.08333333333333 0.41666666666667 0.11414798128660 79.904 > 5 70 Br 0.33333333333333 0.41666666666667 0.11414798128660 79.904 > 5 71 Br 0.58333333333333 0.41666666666667 0.11414798128660 79.904 > 5 72 Br 0.83333333333333 0.41666666666667 0.11414798128660 79.904 > 5 73 Br 0.08333333333333 0.66666666666667 0.11414798128660 79.904 > 5 74 Br 0.33333333333333 0.66666666666667 0.11414798128660 79.904 > 5 75 Br 0.58333333333333 0.66666666666667 0.11414798128660 79.904 > 5 76 Br 0.83333333333333 0.66666666666667 0.11414798128660 79.904 > 5 77 Br 0.08333333333333 0.91666666666667 0.11414798128660 79.904 > 5 78 Br 0.33333333333333 0.91666666666667 0.11414798128660 79.904 > 5 79 Br 0.58333333333333 0.91666666666667 0.11414798128660 79.904 > 5 80 Br 0.83333333333333 0.91666666666667 0.11414798128660 79.904 > 5 81 Br 0.16666666666667 0.08333333333333 0.88585201871340 79.904 > 6 82 Br 0.41666666666667 0.08333333333333 0.88585201871340 79.904 > 6 83 Br 0.66666666666667 0.08333333333333 0.88585201871340 79.904 > 6 84 Br 0.91666666666667 0.08333333333333 0.88585201871340 79.904 > 6 85 Br 0.16666666666667 0.33333333333333 0.88585201871340 79.904 > 6 86 Br 0.41666666666667 0.33333333333333 0.88585201871340 79.904 > 6 87 Br 0.66666666666667 0.33333333333333 0.88585201871340 79.904 > 6 88 Br 0.91666666666667 0.33333333333333 0.88585201871340 79.904 > 6 89 Br 0.16666666666667 0.58333333333333 0.88585201871340 79.904 > 6 90 Br 0.41666666666667 0.58333333333333 0.88585201871340 79.904 > 6 91 Br 0.66666666666667 0.58333333333333 0.88585201871340 79.904 > 6 92 Br 0.91666666666667 0.58333333333333 0.88585201871340 79.904 > 6 93 Br 0.16666666666667 0.83333333333333 0.88585201871340 79.904 > 6 94 Br 0.41666666666667 0.83333333333333 0.88585201871340 79.904 > 6 95 Br 0.66666666666667 0.83333333333333 0.88585201871340 79.904 > 6 96 Br 0.91666666666667 0.83333333333333 0.88585201871340 79.904 > 6 97 Br 0.16666666666667 0.08333333333333 0.61414798128660 79.904 > 7 98 Br 0.41666666666667 0.08333333333333 0.61414798128660 79.904 > 7 99 Br 0.66666666666667 0.08333333333333 0.61414798128660 79.904 > 7 100 Br 0.91666666666667 0.08333333333333 0.61414798128660 79.904 > 7 101 Br 0.16666666666667 0.33333333333333 0.61414798128660 79.904 > 7 102 Br 0.41666666666667 0.33333333333333 0.61414798128660 79.904 > 7 103 Br 0.66666666666667 0.33333333333333 0.61414798128660 79.904 > 7 104 Br 0.91666666666667 0.33333333333333 0.61414798128660 79.904 > 7 105 Br 0.16666666666667 0.58333333333333 0.61414798128660 79.904 > 7 106 Br 0.41666666666667 0.58333333333333 0.61414798128660 79.904 > 7 107 Br 0.66666666666667 0.58333333333333 0.61414798128660 79.904 > 7 108 Br 0.91666666666667 0.58333333333333 0.61414798128660 79.904 > 7 109 Br 0.16666666666667 0.83333333333333 0.61414798128660 79.904 > 7 110 Br 0.41666666666667 0.83333333333333 0.61414798128660 79.904 > 7 111 Br 0.66666666666667 0.83333333333333 0.61414798128660 79.904 > 7 112 Br 0.91666666666667 0.83333333333333 0.61414798128660 79.904 > 7 113 Br 0.08333333333333 0.16666666666667 0.38585201871340 79.904 > 8 114 Br 0.33333333333333 0.16666666666667 0.38585201871340 79.904 > 8 115 Br 0.58333333333333 0.16666666666667 0.38585201871340 79.904 > 8 116 Br 0.83333333333333 0.16666666666667 0.38585201871340 79.904 > 8 117 Br 0.08333333333333 0.41666666666667 0.38585201871340 79.904 > 8 118 Br 0.33333333333333 0.41666666666667 0.38585201871340 79.904 > 8 119 Br 0.58333333333333 0.41666666666667 0.38585201871340 79.904 > 8 120 Br 0.83333333333333 0.41666666666667 0.38585201871340 79.904 > 8 121 Br 0.08333333333333 0.66666666666667 0.38585201871340 79.904 > 8 122 Br 0.33333333333333 0.66666666666667 0.38585201871340 79.904 > 8 123 Br 0.58333333333333 0.66666666666667 0.38585201871340 79.904 > 8 124 Br 0.83333333333333 0.66666666666667 0.38585201871340 79.904 > 8 125 Br 0.08333333333333 0.91666666666667 0.38585201871340 79.904 > 8 126 Br 0.33333333333333 0.91666666666667 0.38585201871340 79.904 > 8 127 Br 0.58333333333333 0.91666666666667 0.38585201871340 79.904 > 8 128 Br 0.83333333333333 0.91666666666667 0.38585201871340 79.904 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.7476252 -0.0000000 0.0000000 -0.0000000 4.7476252 0.0000000 0.0000000 0.0000000 3.5699819 -------------------------- Born effective charges -------------------------- 1 La 3.7970873 -0.0000000 0.0000000 0.0000000 3.7970873 0.0000000 0.0000000 0.0000000 1.8404308 2 La 3.7970873 -0.0000000 0.0000000 0.0000000 3.7970873 0.0000000 0.0000000 0.0000000 1.8404308 3 H -1.3161372 0.0000000 0.0000000 0.0000000 -1.3161372 0.0000000 0.0000000 0.0000000 -0.2479200 4 H -1.3161372 0.0000000 0.0000000 0.0000000 -1.3161372 0.0000000 0.0000000 0.0000000 -0.2479200 5 Br -1.2404751 0.0000000 0.0000000 0.0000000 -1.2404751 0.0000000 0.0000000 0.0000000 -0.7962554 6 Br -1.2404751 0.0000000 0.0000000 0.0000000 -1.2404751 0.0000000 0.0000000 0.0000000 -0.7962554 7 Br -1.2404751 0.0000000 0.0000000 0.0000000 -1.2404751 0.0000000 0.0000000 0.0000000 -0.7962554 8 Br -1.2404751 0.0000000 0.0000000 0.0000000 -1.2404751 0.0000000 0.0000000 0.0000000 -0.7962554 ---------------------------------------------------------------------------- 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: 264 Number of blocks in projector: 202 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: 138 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 60 Use standard eigh solver. Tree of FC basis block matrices: - (264, 258), data: False |-- (60, 60), data: True |-- (66, 63), data: True |-- (138, 135), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.009 Solver_block: 80 / 80 - Time: 0.183 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.193 --------------------------------- 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: 264 Number of blocks in projector: 202 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: 138 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 66 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 60 Use standard eigh solver. Tree of FC basis block matrices: - (264, 258), data: False |-- (60, 60), data: True |-- (66, 63), data: True |-- (138, 135), 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 21:54:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:54:24]------------------------- 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 4.059450978225672 0.000000000000000 0.000000000000000 b -2.029725489112836 3.515587672561022 0.000000000000000 c 0.000000000000000 0.000000000000000 14.140764669999999 Atomic positions (fractional): 1 La 0.00000000000000 0.00000000000000 0.25000000000000 138.905 2 La 0.00000000000000 0.00000000000000 0.75000000000000 138.905 3 H 0.33333333333333 0.66666666666667 0.75000000000000 1.008 4 H 0.66666666666667 0.33333333333333 0.25000000000000 1.008 5 Br 0.33333333333333 0.66666666666667 0.11414798128660 79.904 6 Br 0.66666666666667 0.33333333333333 0.88585201871340 79.904 7 Br 0.66666666666667 0.33333333333333 0.61414798128660 79.904 8 Br 0.33333333333333 0.66666666666667 0.38585201871340 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.237803912902688 0.000000000000000 0.000000000000000 b -8.118901956451344 14.062350690244088 0.000000000000000 c 0.000000000000000 0.000000000000000 14.140764669999999 Atomic positions (fractional): 1 La 0.00000000000000 0.00000000000000 0.25000000000000 138.905 > 1 2 La 0.25000000000000 0.00000000000000 0.25000000000000 138.905 > 1 3 La 0.50000000000000 0.00000000000000 0.25000000000000 138.905 > 1 4 La 0.75000000000000 0.00000000000000 0.25000000000000 138.905 > 1 5 La 0.00000000000000 0.25000000000000 0.25000000000000 138.905 > 1 6 La 0.25000000000000 0.25000000000000 0.25000000000000 138.905 > 1 7 La 0.50000000000000 0.25000000000000 0.25000000000000 138.905 > 1 8 La 0.75000000000000 0.25000000000000 0.25000000000000 138.905 > 1 9 La 0.00000000000000 0.50000000000000 0.25000000000000 138.905 > 1 10 La 0.25000000000000 0.50000000000000 0.25000000000000 138.905 > 1 11 La 0.50000000000000 0.50000000000000 0.25000000000000 138.905 > 1 12 La 0.75000000000000 0.50000000000000 0.25000000000000 138.905 > 1 13 La 0.00000000000000 0.75000000000000 0.25000000000000 138.905 > 1 14 La 0.25000000000000 0.75000000000000 0.25000000000000 138.905 > 1 15 La 0.50000000000000 0.75000000000000 0.25000000000000 138.905 > 1 16 La 0.75000000000000 0.75000000000000 0.25000000000000 138.905 > 1 17 La 0.00000000000000 0.00000000000000 0.75000000000000 138.905 > 17 18 La 0.25000000000000 0.00000000000000 0.75000000000000 138.905 > 17 19 La 0.50000000000000 0.00000000000000 0.75000000000000 138.905 > 17 20 La 0.75000000000000 0.00000000000000 0.75000000000000 138.905 > 17 21 La 0.00000000000000 0.25000000000000 0.75000000000000 138.905 > 17 22 La 0.25000000000000 0.25000000000000 0.75000000000000 138.905 > 17 23 La 0.50000000000000 0.25000000000000 0.75000000000000 138.905 > 17 24 La 0.75000000000000 0.25000000000000 0.75000000000000 138.905 > 17 25 La 0.00000000000000 0.50000000000000 0.75000000000000 138.905 > 17 26 La 0.25000000000000 0.50000000000000 0.75000000000000 138.905 > 17 27 La 0.50000000000000 0.50000000000000 0.75000000000000 138.905 > 17 28 La 0.75000000000000 0.50000000000000 0.75000000000000 138.905 > 17 29 La 0.00000000000000 0.75000000000000 0.75000000000000 138.905 > 17 30 La 0.25000000000000 0.75000000000000 0.75000000000000 138.905 > 17 31 La 0.50000000000000 0.75000000000000 0.75000000000000 138.905 > 17 32 La 0.75000000000000 0.75000000000000 0.75000000000000 138.905 > 17 33 H 0.08333333333333 0.16666666666667 0.75000000000000 1.008 > 33 34 H 0.33333333333333 0.16666666666667 0.75000000000000 1.008 > 33 35 H 0.58333333333333 0.16666666666667 0.75000000000000 1.008 > 33 36 H 0.83333333333333 0.16666666666667 0.75000000000000 1.008 > 33 37 H 0.08333333333333 0.41666666666667 0.75000000000000 1.008 > 33 38 H 0.33333333333333 0.41666666666667 0.75000000000000 1.008 > 33 39 H 0.58333333333333 0.41666666666667 0.75000000000000 1.008 > 33 40 H 0.83333333333333 0.41666666666667 0.75000000000000 1.008 > 33 41 H 0.08333333333333 0.66666666666667 0.75000000000000 1.008 > 33 42 H 0.33333333333333 0.66666666666667 0.75000000000000 1.008 > 33 43 H 0.58333333333333 0.66666666666667 0.75000000000000 1.008 > 33 44 H 0.83333333333333 0.66666666666667 0.75000000000000 1.008 > 33 45 H 0.08333333333333 0.91666666666667 0.75000000000000 1.008 > 33 46 H 0.33333333333333 0.91666666666667 0.75000000000000 1.008 > 33 47 H 0.58333333333333 0.91666666666667 0.75000000000000 1.008 > 33 48 H 0.83333333333333 0.91666666666667 0.75000000000000 1.008 > 33 49 H 0.16666666666667 0.08333333333333 0.25000000000000 1.008 > 49 50 H 0.41666666666667 0.08333333333333 0.25000000000000 1.008 > 49 51 H 0.66666666666667 0.08333333333333 0.25000000000000 1.008 > 49 52 H 0.91666666666667 0.08333333333333 0.25000000000000 1.008 > 49 53 H 0.16666666666667 0.33333333333333 0.25000000000000 1.008 > 49 54 H 0.41666666666667 0.33333333333333 0.25000000000000 1.008 > 49 55 H 0.66666666666667 0.33333333333333 0.25000000000000 1.008 > 49 56 H 0.91666666666667 0.33333333333333 0.25000000000000 1.008 > 49 57 H 0.16666666666667 0.58333333333333 0.25000000000000 1.008 > 49 58 H 0.41666666666667 0.58333333333333 0.25000000000000 1.008 > 49 59 H 0.66666666666667 0.58333333333333 0.25000000000000 1.008 > 49 60 H 0.91666666666667 0.58333333333333 0.25000000000000 1.008 > 49 61 H 0.16666666666667 0.83333333333333 0.25000000000000 1.008 > 49 62 H 0.41666666666667 0.83333333333333 0.25000000000000 1.008 > 49 63 H 0.66666666666667 0.83333333333333 0.25000000000000 1.008 > 49 64 H 0.91666666666667 0.83333333333333 0.25000000000000 1.008 > 49 65 Br 0.08333333333333 0.16666666666667 0.11414798128660 79.904 > 65 66 Br 0.33333333333333 0.16666666666667 0.11414798128660 79.904 > 65 67 Br 0.58333333333333 0.16666666666667 0.11414798128660 79.904 > 65 68 Br 0.83333333333333 0.16666666666667 0.11414798128660 79.904 > 65 69 Br 0.08333333333333 0.41666666666667 0.11414798128660 79.904 > 65 70 Br 0.33333333333333 0.41666666666667 0.11414798128660 79.904 > 65 71 Br 0.58333333333333 0.41666666666667 0.11414798128660 79.904 > 65 72 Br 0.83333333333333 0.41666666666667 0.11414798128660 79.904 > 65 73 Br 0.08333333333333 0.66666666666667 0.11414798128660 79.904 > 65 74 Br 0.33333333333333 0.66666666666667 0.11414798128660 79.904 > 65 75 Br 0.58333333333333 0.66666666666667 0.11414798128660 79.904 > 65 76 Br 0.83333333333333 0.66666666666667 0.11414798128660 79.904 > 65 77 Br 0.08333333333333 0.91666666666667 0.11414798128660 79.904 > 65 78 Br 0.33333333333333 0.91666666666667 0.11414798128660 79.904 > 65 79 Br 0.58333333333333 0.91666666666667 0.11414798128660 79.904 > 65 80 Br 0.83333333333333 0.91666666666667 0.11414798128660 79.904 > 65 81 Br 0.16666666666667 0.08333333333333 0.88585201871340 79.904 > 81 82 Br 0.41666666666667 0.08333333333333 0.88585201871340 79.904 > 81 83 Br 0.66666666666667 0.08333333333333 0.88585201871340 79.904 > 81 84 Br 0.91666666666667 0.08333333333333 0.88585201871340 79.904 > 81 85 Br 0.16666666666667 0.33333333333333 0.88585201871340 79.904 > 81 86 Br 0.41666666666667 0.33333333333333 0.88585201871340 79.904 > 81 87 Br 0.66666666666667 0.33333333333333 0.88585201871340 79.904 > 81 88 Br 0.91666666666667 0.33333333333333 0.88585201871340 79.904 > 81 89 Br 0.16666666666667 0.58333333333333 0.88585201871340 79.904 > 81 90 Br 0.41666666666667 0.58333333333333 0.88585201871340 79.904 > 81 91 Br 0.66666666666667 0.58333333333333 0.88585201871340 79.904 > 81 92 Br 0.91666666666667 0.58333333333333 0.88585201871340 79.904 > 81 93 Br 0.16666666666667 0.83333333333333 0.88585201871340 79.904 > 81 94 Br 0.41666666666667 0.83333333333333 0.88585201871340 79.904 > 81 95 Br 0.66666666666667 0.83333333333333 0.88585201871340 79.904 > 81 96 Br 0.91666666666667 0.83333333333333 0.88585201871340 79.904 > 81 97 Br 0.16666666666667 0.08333333333333 0.61414798128660 79.904 > 97 98 Br 0.41666666666667 0.08333333333333 0.61414798128660 79.904 > 97 99 Br 0.66666666666667 0.08333333333333 0.61414798128660 79.904 > 97 100 Br 0.91666666666667 0.08333333333333 0.61414798128660 79.904 > 97 101 Br 0.16666666666667 0.33333333333333 0.61414798128660 79.904 > 97 102 Br 0.41666666666667 0.33333333333333 0.61414798128660 79.904 > 97 103 Br 0.66666666666667 0.33333333333333 0.61414798128660 79.904 > 97 104 Br 0.91666666666667 0.33333333333333 0.61414798128660 79.904 > 97 105 Br 0.16666666666667 0.58333333333333 0.61414798128660 79.904 > 97 106 Br 0.41666666666667 0.58333333333333 0.61414798128660 79.904 > 97 107 Br 0.66666666666667 0.58333333333333 0.61414798128660 79.904 > 97 108 Br 0.91666666666667 0.58333333333333 0.61414798128660 79.904 > 97 109 Br 0.16666666666667 0.83333333333333 0.61414798128660 79.904 > 97 110 Br 0.41666666666667 0.83333333333333 0.61414798128660 79.904 > 97 111 Br 0.66666666666667 0.83333333333333 0.61414798128660 79.904 > 97 112 Br 0.91666666666667 0.83333333333333 0.61414798128660 79.904 > 97 113 Br 0.08333333333333 0.16666666666667 0.38585201871340 79.904 > 113 114 Br 0.33333333333333 0.16666666666667 0.38585201871340 79.904 > 113 115 Br 0.58333333333333 0.16666666666667 0.38585201871340 79.904 > 113 116 Br 0.83333333333333 0.16666666666667 0.38585201871340 79.904 > 113 117 Br 0.08333333333333 0.41666666666667 0.38585201871340 79.904 > 113 118 Br 0.33333333333333 0.41666666666667 0.38585201871340 79.904 > 113 119 Br 0.58333333333333 0.41666666666667 0.38585201871340 79.904 > 113 120 Br 0.83333333333333 0.41666666666667 0.38585201871340 79.904 > 113 121 Br 0.08333333333333 0.66666666666667 0.38585201871340 79.904 > 113 122 Br 0.33333333333333 0.66666666666667 0.38585201871340 79.904 > 113 123 Br 0.58333333333333 0.66666666666667 0.38585201871340 79.904 > 113 124 Br 0.83333333333333 0.66666666666667 0.38585201871340 79.904 > 113 125 Br 0.08333333333333 0.91666666666667 0.38585201871340 79.904 > 113 126 Br 0.33333333333333 0.91666666666667 0.38585201871340 79.904 > 113 127 Br 0.58333333333333 0.91666666666667 0.38585201871340 79.904 > 113 128 Br 0.83333333333333 0.91666666666667 0.38585201871340 79.904 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.7476252 -0.0000000 0.0000000 -0.0000000 4.7476252 0.0000000 0.0000000 0.0000000 3.5699819 -------------------------- Born effective charges -------------------------- 1 La 3.7970873 -0.0000000 0.0000000 0.0000000 3.7970873 0.0000000 0.0000000 0.0000000 1.8404308 2 La 3.7970873 -0.0000000 0.0000000 0.0000000 3.7970873 0.0000000 0.0000000 0.0000000 1.8404308 3 H -1.3161372 0.0000000 0.0000000 0.0000000 -1.3161372 0.0000000 0.0000000 0.0000000 -0.2479200 4 H -1.3161372 0.0000000 0.0000000 0.0000000 -1.3161372 0.0000000 0.0000000 0.0000000 -0.2479200 5 Br -1.2404751 0.0000000 0.0000000 0.0000000 -1.2404751 0.0000000 0.0000000 0.0000000 -0.7962554 6 Br -1.2404751 0.0000000 0.0000000 0.0000000 -1.2404751 0.0000000 0.0000000 0.0000000 -0.7962554 7 Br -1.2404751 0.0000000 0.0000000 0.0000000 -1.2404751 0.0000000 0.0000000 0.0000000 -0.7962554 8 Br -1.2404751 0.0000000 0.0000000 0.0000000 -1.2404751 0.0000000 0.0000000 0.0000000 -0.7962554 ---------------------------------------------------------------------------- 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: -0.00000001 (yyy) -0.00000001 (yyy) -0.00000001 (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 21:54:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:54:31]------------------------- 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 4.059450978225672 0.000000000000000 0.000000000000000 b -2.029725489112836 3.515587672561022 0.000000000000000 c 0.000000000000000 0.000000000000000 14.140764669999999 Atomic positions (fractional): 1 La 0.00000000000000 0.00000000000000 0.25000000000000 138.905 2 La 0.00000000000000 0.00000000000000 0.75000000000000 138.905 3 H 0.33333333333333 0.66666666666667 0.75000000000000 1.008 4 H 0.66666666666667 0.33333333333333 0.25000000000000 1.008 5 Br 0.33333333333333 0.66666666666667 0.11414798128660 79.904 6 Br 0.66666666666667 0.33333333333333 0.88585201871340 79.904 7 Br 0.66666666666667 0.33333333333333 0.61414798128660 79.904 8 Br 0.33333333333333 0.66666666666667 0.38585201871340 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.237803912902688 0.000000000000000 0.000000000000000 b -8.118901956451344 14.062350690244088 0.000000000000000 c 0.000000000000000 0.000000000000000 14.140764669999999 Atomic positions (fractional): 1 La 0.00000000000000 0.00000000000000 0.25000000000000 138.905 > 1 2 La 0.25000000000000 0.00000000000000 0.25000000000000 138.905 > 1 3 La 0.50000000000000 0.00000000000000 0.25000000000000 138.905 > 1 4 La 0.75000000000000 0.00000000000000 0.25000000000000 138.905 > 1 5 La 0.00000000000000 0.25000000000000 0.25000000000000 138.905 > 1 6 La 0.25000000000000 0.25000000000000 0.25000000000000 138.905 > 1 7 La 0.50000000000000 0.25000000000000 0.25000000000000 138.905 > 1 8 La 0.75000000000000 0.25000000000000 0.25000000000000 138.905 > 1 9 La 0.00000000000000 0.50000000000000 0.25000000000000 138.905 > 1 10 La 0.25000000000000 0.50000000000000 0.25000000000000 138.905 > 1 11 La 0.50000000000000 0.50000000000000 0.25000000000000 138.905 > 1 12 La 0.75000000000000 0.50000000000000 0.25000000000000 138.905 > 1 13 La 0.00000000000000 0.75000000000000 0.25000000000000 138.905 > 1 14 La 0.25000000000000 0.75000000000000 0.25000000000000 138.905 > 1 15 La 0.50000000000000 0.75000000000000 0.25000000000000 138.905 > 1 16 La 0.75000000000000 0.75000000000000 0.25000000000000 138.905 > 1 17 La 0.00000000000000 0.00000000000000 0.75000000000000 138.905 > 17 18 La 0.25000000000000 0.00000000000000 0.75000000000000 138.905 > 17 19 La 0.50000000000000 0.00000000000000 0.75000000000000 138.905 > 17 20 La 0.75000000000000 0.00000000000000 0.75000000000000 138.905 > 17 21 La 0.00000000000000 0.25000000000000 0.75000000000000 138.905 > 17 22 La 0.25000000000000 0.25000000000000 0.75000000000000 138.905 > 17 23 La 0.50000000000000 0.25000000000000 0.75000000000000 138.905 > 17 24 La 0.75000000000000 0.25000000000000 0.75000000000000 138.905 > 17 25 La 0.00000000000000 0.50000000000000 0.75000000000000 138.905 > 17 26 La 0.25000000000000 0.50000000000000 0.75000000000000 138.905 > 17 27 La 0.50000000000000 0.50000000000000 0.75000000000000 138.905 > 17 28 La 0.75000000000000 0.50000000000000 0.75000000000000 138.905 > 17 29 La 0.00000000000000 0.75000000000000 0.75000000000000 138.905 > 17 30 La 0.25000000000000 0.75000000000000 0.75000000000000 138.905 > 17 31 La 0.50000000000000 0.75000000000000 0.75000000000000 138.905 > 17 32 La 0.75000000000000 0.75000000000000 0.75000000000000 138.905 > 17 33 H 0.08333333333333 0.16666666666667 0.75000000000000 1.008 > 33 34 H 0.33333333333333 0.16666666666667 0.75000000000000 1.008 > 33 35 H 0.58333333333333 0.16666666666667 0.75000000000000 1.008 > 33 36 H 0.83333333333333 0.16666666666667 0.75000000000000 1.008 > 33 37 H 0.08333333333333 0.41666666666667 0.75000000000000 1.008 > 33 38 H 0.33333333333333 0.41666666666667 0.75000000000000 1.008 > 33 39 H 0.58333333333333 0.41666666666667 0.75000000000000 1.008 > 33 40 H 0.83333333333333 0.41666666666667 0.75000000000000 1.008 > 33 41 H 0.08333333333333 0.66666666666667 0.75000000000000 1.008 > 33 42 H 0.33333333333333 0.66666666666667 0.75000000000000 1.008 > 33 43 H 0.58333333333333 0.66666666666667 0.75000000000000 1.008 > 33 44 H 0.83333333333333 0.66666666666667 0.75000000000000 1.008 > 33 45 H 0.08333333333333 0.91666666666667 0.75000000000000 1.008 > 33 46 H 0.33333333333333 0.91666666666667 0.75000000000000 1.008 > 33 47 H 0.58333333333333 0.91666666666667 0.75000000000000 1.008 > 33 48 H 0.83333333333333 0.91666666666667 0.75000000000000 1.008 > 33 49 H 0.16666666666667 0.08333333333333 0.25000000000000 1.008 > 49 50 H 0.41666666666667 0.08333333333333 0.25000000000000 1.008 > 49 51 H 0.66666666666667 0.08333333333333 0.25000000000000 1.008 > 49 52 H 0.91666666666667 0.08333333333333 0.25000000000000 1.008 > 49 53 H 0.16666666666667 0.33333333333333 0.25000000000000 1.008 > 49 54 H 0.41666666666667 0.33333333333333 0.25000000000000 1.008 > 49 55 H 0.66666666666667 0.33333333333333 0.25000000000000 1.008 > 49 56 H 0.91666666666667 0.33333333333333 0.25000000000000 1.008 > 49 57 H 0.16666666666667 0.58333333333333 0.25000000000000 1.008 > 49 58 H 0.41666666666667 0.58333333333333 0.25000000000000 1.008 > 49 59 H 0.66666666666667 0.58333333333333 0.25000000000000 1.008 > 49 60 H 0.91666666666667 0.58333333333333 0.25000000000000 1.008 > 49 61 H 0.16666666666667 0.83333333333333 0.25000000000000 1.008 > 49 62 H 0.41666666666667 0.83333333333333 0.25000000000000 1.008 > 49 63 H 0.66666666666667 0.83333333333333 0.25000000000000 1.008 > 49 64 H 0.91666666666667 0.83333333333333 0.25000000000000 1.008 > 49 65 Br 0.08333333333333 0.16666666666667 0.11414798128660 79.904 > 65 66 Br 0.33333333333333 0.16666666666667 0.11414798128660 79.904 > 65 67 Br 0.58333333333333 0.16666666666667 0.11414798128660 79.904 > 65 68 Br 0.83333333333333 0.16666666666667 0.11414798128660 79.904 > 65 69 Br 0.08333333333333 0.41666666666667 0.11414798128660 79.904 > 65 70 Br 0.33333333333333 0.41666666666667 0.11414798128660 79.904 > 65 71 Br 0.58333333333333 0.41666666666667 0.11414798128660 79.904 > 65 72 Br 0.83333333333333 0.41666666666667 0.11414798128660 79.904 > 65 73 Br 0.08333333333333 0.66666666666667 0.11414798128660 79.904 > 65 74 Br 0.33333333333333 0.66666666666667 0.11414798128660 79.904 > 65 75 Br 0.58333333333333 0.66666666666667 0.11414798128660 79.904 > 65 76 Br 0.83333333333333 0.66666666666667 0.11414798128660 79.904 > 65 77 Br 0.08333333333333 0.91666666666667 0.11414798128660 79.904 > 65 78 Br 0.33333333333333 0.91666666666667 0.11414798128660 79.904 > 65 79 Br 0.58333333333333 0.91666666666667 0.11414798128660 79.904 > 65 80 Br 0.83333333333333 0.91666666666667 0.11414798128660 79.904 > 65 81 Br 0.16666666666667 0.08333333333333 0.88585201871340 79.904 > 81 82 Br 0.41666666666667 0.08333333333333 0.88585201871340 79.904 > 81 83 Br 0.66666666666667 0.08333333333333 0.88585201871340 79.904 > 81 84 Br 0.91666666666667 0.08333333333333 0.88585201871340 79.904 > 81 85 Br 0.16666666666667 0.33333333333333 0.88585201871340 79.904 > 81 86 Br 0.41666666666667 0.33333333333333 0.88585201871340 79.904 > 81 87 Br 0.66666666666667 0.33333333333333 0.88585201871340 79.904 > 81 88 Br 0.91666666666667 0.33333333333333 0.88585201871340 79.904 > 81 89 Br 0.16666666666667 0.58333333333333 0.88585201871340 79.904 > 81 90 Br 0.41666666666667 0.58333333333333 0.88585201871340 79.904 > 81 91 Br 0.66666666666667 0.58333333333333 0.88585201871340 79.904 > 81 92 Br 0.91666666666667 0.58333333333333 0.88585201871340 79.904 > 81 93 Br 0.16666666666667 0.83333333333333 0.88585201871340 79.904 > 81 94 Br 0.41666666666667 0.83333333333333 0.88585201871340 79.904 > 81 95 Br 0.66666666666667 0.83333333333333 0.88585201871340 79.904 > 81 96 Br 0.91666666666667 0.83333333333333 0.88585201871340 79.904 > 81 97 Br 0.16666666666667 0.08333333333333 0.61414798128660 79.904 > 97 98 Br 0.41666666666667 0.08333333333333 0.61414798128660 79.904 > 97 99 Br 0.66666666666667 0.08333333333333 0.61414798128660 79.904 > 97 100 Br 0.91666666666667 0.08333333333333 0.61414798128660 79.904 > 97 101 Br 0.16666666666667 0.33333333333333 0.61414798128660 79.904 > 97 102 Br 0.41666666666667 0.33333333333333 0.61414798128660 79.904 > 97 103 Br 0.66666666666667 0.33333333333333 0.61414798128660 79.904 > 97 104 Br 0.91666666666667 0.33333333333333 0.61414798128660 79.904 > 97 105 Br 0.16666666666667 0.58333333333333 0.61414798128660 79.904 > 97 106 Br 0.41666666666667 0.58333333333333 0.61414798128660 79.904 > 97 107 Br 0.66666666666667 0.58333333333333 0.61414798128660 79.904 > 97 108 Br 0.91666666666667 0.58333333333333 0.61414798128660 79.904 > 97 109 Br 0.16666666666667 0.83333333333333 0.61414798128660 79.904 > 97 110 Br 0.41666666666667 0.83333333333333 0.61414798128660 79.904 > 97 111 Br 0.66666666666667 0.83333333333333 0.61414798128660 79.904 > 97 112 Br 0.91666666666667 0.83333333333333 0.61414798128660 79.904 > 97 113 Br 0.08333333333333 0.16666666666667 0.38585201871340 79.904 > 113 114 Br 0.33333333333333 0.16666666666667 0.38585201871340 79.904 > 113 115 Br 0.58333333333333 0.16666666666667 0.38585201871340 79.904 > 113 116 Br 0.83333333333333 0.16666666666667 0.38585201871340 79.904 > 113 117 Br 0.08333333333333 0.41666666666667 0.38585201871340 79.904 > 113 118 Br 0.33333333333333 0.41666666666667 0.38585201871340 79.904 > 113 119 Br 0.58333333333333 0.41666666666667 0.38585201871340 79.904 > 113 120 Br 0.83333333333333 0.41666666666667 0.38585201871340 79.904 > 113 121 Br 0.08333333333333 0.66666666666667 0.38585201871340 79.904 > 113 122 Br 0.33333333333333 0.66666666666667 0.38585201871340 79.904 > 113 123 Br 0.58333333333333 0.66666666666667 0.38585201871340 79.904 > 113 124 Br 0.83333333333333 0.66666666666667 0.38585201871340 79.904 > 113 125 Br 0.08333333333333 0.91666666666667 0.38585201871340 79.904 > 113 126 Br 0.33333333333333 0.91666666666667 0.38585201871340 79.904 > 113 127 Br 0.58333333333333 0.91666666666667 0.38585201871340 79.904 > 113 128 Br 0.83333333333333 0.91666666666667 0.38585201871340 79.904 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.7476252 -0.0000000 0.0000000 -0.0000000 4.7476252 0.0000000 0.0000000 0.0000000 3.5699819 -------------------------- Born effective charges -------------------------- 1 La 3.7970873 -0.0000000 0.0000000 0.0000000 3.7970873 0.0000000 0.0000000 0.0000000 1.8404308 2 La 3.7970873 -0.0000000 0.0000000 0.0000000 3.7970873 0.0000000 0.0000000 0.0000000 1.8404308 3 H -1.3161372 0.0000000 0.0000000 0.0000000 -1.3161372 0.0000000 0.0000000 0.0000000 -0.2479200 4 H -1.3161372 0.0000000 0.0000000 0.0000000 -1.3161372 0.0000000 0.0000000 0.0000000 -0.2479200 5 Br -1.2404751 0.0000000 0.0000000 0.0000000 -1.2404751 0.0000000 0.0000000 0.0000000 -0.7962554 6 Br -1.2404751 0.0000000 0.0000000 0.0000000 -1.2404751 0.0000000 0.0000000 0.0000000 -0.7962554 7 Br -1.2404751 0.0000000 0.0000000 0.0000000 -1.2404751 0.0000000 0.0000000 0.0000000 -0.7962554 8 Br -1.2404751 0.0000000 0.0000000 0.0000000 -1.2404751 0.0000000 0.0000000 0.0000000 -0.7962554 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000001 (yyy) -0.00000001 (yyy) -0.00000001 (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 ... [ 14 14 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: 0.71, Number of G-points: 291, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/72) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 72 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 0.387 ( 0.000 0.000 0.000) 0.000 0.387 ( 0.000 0.000 0.000) 0.000 0.737 ( 0.000 0.000 0.000) 0.000 2.829 ( 0.000 0.000 0.000) 0.000 2.829 ( 0.000 0.000 0.000) 0.000 2.870 ( 0.000 0.000 0.000) 0.000 2.870 ( 0.000 0.000 0.000) 0.000 4.037 ( 0.000 0.000 0.000) 0.000 4.037 ( 0.000 0.000 0.000) 0.000 4.054 ( 0.000 0.000 0.000) 0.000 4.054 ( 0.000 0.000 0.000) 0.000 4.199 ( 0.000 0.000 0.000) 0.000 4.286 ( 0.000 0.000 0.000) 0.000 5.570 ( 0.000 0.000 0.000) 0.000 5.953 ( 0.000 0.000 0.000) 0.000 21.148 ( 0.000 0.000 0.000) 0.000 21.355 ( 0.000 0.000 0.000) 0.000 31.363 ( 0.000 0.000 0.000) 0.000 31.363 ( 0.000 0.000 0.000) 0.000 31.368 ( 0.000 0.000 0.000) 0.000 31.368 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/72) ======================= q-point: ( 0.07 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.192 ( 8.828 5.097 0.000) 10.194 0.508 ( 21.379 12.343 0.000) 24.686 0.637 ( 16.928 9.774 0.000) 19.547 0.730 ( -0.336 -0.194 0.000) 0.388 0.824 ( 34.300 19.803 0.000) 39.607 0.914 ( 30.883 17.830 0.000) 35.660 2.838 ( 0.749 0.432 0.000) 0.865 2.880 ( 0.847 0.489 0.000) 0.977 2.892 ( 4.671 2.697 0.000) 5.394 2.905 ( 3.008 1.737 0.000) 3.473 4.028 ( -0.700 -0.404 0.000) 0.808 4.048 ( -0.533 -0.308 0.000) 0.616 4.138 ( -1.506 -0.870 0.000) 1.740 4.230 ( 2.332 1.346 0.000) 2.693 4.245 ( 4.493 2.594 0.000) 5.188 4.967 ( 3.207 1.852 0.000) 3.703 5.519 ( -4.271 -2.466 0.000) 4.932 5.868 ( -6.886 -3.975 0.000) 7.951 21.120 ( -2.369 -1.368 0.000) 2.736 21.299 ( -4.461 -2.576 0.000) 5.151 31.322 ( -3.213 -1.855 0.000) 3.710 31.335 ( -2.916 -1.684 0.000) 3.367 31.743 ( 27.869 16.090 0.000) 32.180 33.834 ( -3.364 -1.942 0.000) 3.884 ======================= Grid point 2 (3/72) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.423 ( 10.859 6.270 0.000) 12.539 0.737 ( 1.372 0.792 0.000) 1.584 0.996 ( 20.090 11.599 0.000) 23.198 1.066 ( 18.712 10.803 0.000) 21.607 1.591 ( 30.698 17.724 0.000) 35.447 1.628 ( 28.955 16.717 0.000) 33.434 2.864 ( 1.374 0.793 0.000) 1.586 2.907 ( 1.408 0.813 0.000) 1.626 2.992 ( 4.573 2.640 0.000) 5.280 3.027 ( 5.988 3.457 0.000) 6.914 4.007 ( -1.086 -0.627 0.000) 1.254 4.029 ( -1.085 -0.626 0.000) 1.253 4.046 ( -4.928 -2.845 0.000) 5.690 4.117 ( -5.943 -3.431 0.000) 6.862 4.571 ( 15.187 8.768 0.000) 17.537 5.070 ( 5.415 3.126 0.000) 6.252 5.374 ( -7.924 -4.575 0.000) 9.150 5.654 ( -10.891 -6.288 0.000) 12.576 21.044 ( -3.866 -2.232 0.000) 4.464 21.169 ( -6.151 -3.551 0.000) 7.103 31.220 ( -5.303 -3.061 0.000) 6.123 31.233 ( -5.614 -3.241 0.000) 6.483 32.432 ( 26.804 15.475 0.000) 30.951 33.720 ( -6.119 -3.533 0.000) 7.065 ======================= Grid point 3 (4/72) ======================= q-point: ( 0.21 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.692 ( 11.583 6.687 0.000) 13.375 0.819 ( 6.267 3.618 0.000) 7.236 1.443 ( 17.839 10.300 0.000) 20.599 1.494 ( 17.496 10.101 0.000) 20.202 2.247 ( 24.583 14.193 0.000) 28.386 2.252 ( 24.351 14.059 0.000) 28.118 2.900 ( 1.699 0.981 0.000) 1.961 2.943 ( 1.606 0.927 0.000) 1.855 3.106 ( 4.908 2.834 0.000) 5.668 3.163 ( 5.524 3.190 0.000) 6.379 3.927 ( -5.021 -2.899 0.000) 5.798 3.971 ( -6.308 -3.642 0.000) 7.284 3.979 ( -1.279 -0.738 0.000) 1.477 3.998 ( -1.487 -0.859 0.000) 1.717 4.913 ( 13.682 7.899 0.000) 15.799 5.157 ( -10.382 -5.994 0.000) 11.989 5.217 ( 7.069 4.081 0.000) 8.162 5.373 ( -12.826 -7.405 0.000) 14.811 20.948 ( -4.157 -2.400 0.000) 4.800 21.026 ( -5.832 -3.367 0.000) 6.735 31.080 ( -6.572 -3.795 0.000) 7.589 31.083 ( -6.798 -3.925 0.000) 7.849 32.913 ( 13.988 8.076 0.000) 16.152 33.558 ( -7.421 -4.285 0.000) 8.569 ======================= Grid point 4 (5/72) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( 10.199 5.889 0.000) 11.777 1.051 ( 12.301 7.102 0.000) 14.204 1.827 ( 14.782 8.534 0.000) 17.069 1.877 ( 14.948 8.630 0.000) 17.261 2.737 ( 17.676 10.205 0.000) 20.411 2.762 ( 18.528 10.697 0.000) 21.394 2.940 ( 1.597 0.922 0.000) 1.844 2.980 ( 1.531 0.884 0.000) 1.768 3.215 ( 4.243 2.450 0.000) 4.900 3.285 ( 4.803 2.773 0.000) 5.546 3.815 ( -4.559 -2.632 0.000) 5.264 3.831 ( -5.338 -3.082 0.000) 6.164 3.946 ( -1.601 -0.924 0.000) 1.848 3.962 ( -1.528 -0.882 0.000) 1.764 4.901 ( -11.137 -6.430 0.000) 12.860 5.061 ( -13.551 -7.824 0.000) 15.648 5.210 ( 11.568 6.679 0.000) 13.357 5.396 ( 7.968 4.600 0.000) 9.200 20.857 ( -3.466 -2.001 0.000) 4.002 20.902 ( -4.681 -2.703 0.000) 5.405 30.918 ( -6.715 -3.877 0.000) 7.754 30.930 ( -6.373 -3.680 0.000) 7.359 33.120 ( 4.704 2.716 0.000) 5.431 33.387 ( -6.878 -3.971 0.000) 7.942 ======================= Grid point 5 (6/72) ======================= q-point: ( 0.36 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.193 ( 11.100 6.409 0.000) 12.817 1.333 ( 10.909 6.298 0.000) 12.596 2.132 ( 11.056 6.383 0.000) 12.767 2.185 ( 11.074 6.394 0.000) 12.787 2.973 ( 1.169 0.675 0.000) 1.350 3.013 ( 1.217 0.702 0.000) 1.405 3.082 ( 11.922 6.883 0.000) 13.766 3.121 ( 12.220 7.055 0.000) 14.111 3.303 ( 3.256 1.880 0.000) 3.760 3.383 ( 3.415 1.971 0.000) 3.943 3.708 ( -4.353 -2.513 0.000) 5.026 3.728 ( -3.709 -2.142 0.000) 4.283 3.906 ( -1.622 -0.936 0.000) 1.873 3.927 ( -1.522 -0.879 0.000) 1.757 4.651 ( -9.790 -5.652 0.000) 11.305 4.753 ( -12.263 -7.080 0.000) 14.161 5.453 ( 9.053 5.227 0.000) 10.453 5.576 ( 7.008 4.046 0.000) 8.092 20.789 ( -2.280 -1.316 0.000) 2.633 20.809 ( -3.227 -1.863 0.000) 3.727 30.778 ( -5.070 -2.927 0.000) 5.854 30.791 ( -5.215 -3.011 0.000) 6.022 33.176 ( 0.666 0.385 0.000) 0.769 33.247 ( -4.801 -2.772 0.000) 5.544 ======================= Grid point 6 (7/72) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.432 ( 8.532 4.926 0.000) 9.852 1.532 ( 5.534 3.195 0.000) 6.390 2.337 ( 6.234 3.599 0.000) 7.199 2.386 ( 5.902 3.408 0.000) 6.815 2.994 ( 0.614 0.354 0.000) 0.709 3.036 ( 0.664 0.383 0.000) 0.767 3.305 ( 7.225 4.171 0.000) 8.343 3.344 ( 6.876 3.970 0.000) 7.940 3.371 ( 2.605 1.504 0.000) 3.008 3.436 ( 0.916 0.529 0.000) 1.058 3.616 ( -3.495 -2.018 0.000) 4.036 3.648 ( -3.109 -1.795 0.000) 3.590 3.875 ( -0.997 -0.576 0.000) 1.152 3.893 ( -1.204 -0.695 0.000) 1.390 4.459 ( -6.150 -3.551 0.000) 7.101 4.513 ( -7.475 -4.316 0.000) 8.632 5.626 ( 5.496 3.173 0.000) 6.346 5.706 ( 3.754 2.167 0.000) 4.334 20.750 ( -1.145 -0.661 0.000) 1.322 20.751 ( -1.570 -0.906 0.000) 1.813 30.686 ( -2.661 -1.536 0.000) 3.072 30.694 ( -2.963 -1.711 0.000) 3.422 33.147 ( -2.324 -1.342 0.000) 2.684 33.193 ( -0.242 -0.140 0.000) 0.280 ======================= Grid point 7 (8/72) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.553 ( -0.000 -0.000 0.000) 0.000 1.584 ( 0.000 0.000 0.000) 0.000 2.412 ( 0.000 0.000 0.000) 0.000 2.456 ( 0.000 0.000 0.000) 0.000 3.001 ( 0.000 0.000 0.000) 0.000 3.043 ( 0.000 0.000 0.000) 0.000 3.405 ( 0.000 0.000 0.000) 0.000 3.418 ( 0.000 0.000 0.000) 0.000 3.430 ( -0.000 -0.000 0.000) 0.000 3.432 ( 0.000 0.000 0.000) 0.000 3.562 ( 0.000 0.000 0.000) 0.000 3.601 ( 0.000 0.000 0.000) 0.000 3.863 ( 0.000 0.000 0.000) 0.000 3.878 ( 0.000 0.000 0.000) 0.000 4.382 ( 0.000 0.000 0.000) 0.000 4.424 ( -0.000 -0.000 0.000) 0.000 5.695 ( 0.000 0.000 0.000) 0.000 5.748 ( 0.000 0.000 0.000) 0.000 20.732 ( 0.000 0.000 0.000) 0.000 20.738 ( 0.000 0.000 0.000) 0.000 30.655 ( 0.000 0.000 0.000) 0.000 30.658 ( 0.000 0.000 0.000) 0.000 33.118 ( 0.000 0.000 0.000) 0.000 33.191 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 16 (9/72) ======================= q-point: ( 0.07 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.356 ( 5.964 10.329 0.000) 11.927 0.731 ( 0.388 0.672 0.000) 0.776 0.880 ( 12.251 21.220 0.000) 24.503 0.956 ( 11.200 19.399 0.000) 22.400 1.391 ( 18.222 31.562 0.000) 36.444 1.435 ( 17.047 29.527 0.000) 34.095 2.855 ( 0.667 1.156 0.000) 1.335 2.896 ( 0.664 1.150 0.000) 1.328 2.966 ( 2.478 4.292 0.000) 4.956 2.991 ( 3.530 6.114 0.000) 7.060 4.012 ( -0.852 -1.476 0.000) 1.704 4.035 ( -0.668 -1.157 0.000) 1.336 4.082 ( -2.190 -3.794 0.000) 4.381 4.160 ( -2.850 -4.937 0.000) 5.700 4.470 ( 8.474 14.678 0.000) 16.949 5.034 ( 2.644 4.579 0.000) 5.287 5.421 ( -4.067 -7.044 0.000) 8.134 5.720 ( -5.830 -10.098 0.000) 11.661 21.068 ( -2.067 -3.580 0.000) 4.134 21.207 ( -3.445 -5.967 0.000) 6.890 31.263 ( -2.521 -4.367 0.000) 5.043 31.268 ( -2.538 -4.396 0.000) 5.076 32.249 ( 16.581 28.719 0.000) 33.161 33.751 ( -3.465 -6.001 0.000) 6.929 ======================= Grid point 17 (10/72) ======================= q-point: ( 0.14 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.597 ( 8.973 10.558 0.000) 13.856 0.776 ( 2.959 3.347 0.000) 4.468 1.315 ( 13.648 18.425 0.000) 22.929 1.367 ( 13.278 17.700 0.000) 22.127 2.021 ( 20.718 22.954 0.000) 30.921 2.030 ( 20.025 21.469 0.000) 29.358 2.884 ( 1.237 1.117 0.000) 1.666 2.924 ( 1.272 0.853 0.000) 1.532 3.068 ( 3.689 4.591 0.000) 5.890 3.121 ( 4.283 5.461 0.000) 6.941 3.946 ( -2.926 -4.837 0.000) 5.653 3.979 ( -2.876 -4.855 0.000) 5.643 4.027 ( -1.914 0.616 0.000) 2.011 4.069 ( -3.258 -0.295 0.000) 3.271 4.780 ( 11.089 10.976 0.000) 15.603 5.148 ( 5.032 4.466 0.000) 6.728 5.240 ( -7.326 -8.494 0.000) 11.217 5.477 ( -9.298 -10.793 0.000) 14.246 20.983 ( -3.165 -3.646 0.000) 4.828 21.075 ( -4.604 -5.364 0.000) 7.069 31.152 ( -5.045 -3.653 0.000) 6.228 31.157 ( -5.149 -3.990 0.000) 6.514 32.758 ( 14.251 14.271 0.000) 20.169 33.600 ( -5.208 -8.053 0.000) 9.591 ======================= Grid point 18 (11/72) ======================= q-point: ( 0.21 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( 8.049 9.544 0.000) 12.485 0.933 ( 9.415 7.692 0.000) 12.157 1.719 ( 12.070 16.119 0.000) 20.137 1.764 ( 12.183 15.760 0.000) 19.920 2.545 ( 17.499 14.670 0.000) 22.835 2.565 ( 18.132 15.748 0.000) 24.016 2.919 ( 1.571 0.761 0.000) 1.745 2.956 ( 1.612 0.301 0.000) 1.640 3.180 ( 3.669 4.279 0.000) 5.637 3.247 ( 4.011 4.920 0.000) 6.348 3.838 ( -3.226 -5.046 0.000) 5.989 3.855 ( -3.912 -6.251 0.000) 7.374 4.008 ( -2.553 2.890 0.000) 3.856 4.030 ( -3.335 2.954 0.000) 4.455 5.002 ( -9.212 -9.049 0.000) 12.913 5.071 ( 11.307 7.191 0.000) 13.400 5.184 ( -11.164 -11.006 0.000) 15.677 5.298 ( 7.168 3.723 0.000) 8.077 20.891 ( -3.196 -3.071 0.000) 4.432 20.946 ( -4.292 -4.285 0.000) 6.065 31.013 ( -6.974 -2.641 0.000) 7.457 31.019 ( -6.538 -2.483 0.000) 6.993 33.029 ( 7.514 2.726 0.000) 7.993 33.420 ( -4.972 -8.970 0.000) 10.256 ======================= Grid point 19 (12/72) ======================= q-point: ( 0.29 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( 8.827 9.604 0.000) 13.044 1.213 ( 11.128 8.600 0.000) 14.064 2.059 ( 9.128 13.751 0.000) 16.505 2.105 ( 9.504 13.278 0.000) 16.329 2.936 ( 13.264 9.048 0.000) 16.056 2.951 ( 1.516 0.144 0.000) 1.523 2.973 ( 13.567 9.625 0.000) 16.635 2.986 ( 1.779 -0.364 0.000) 1.816 3.279 ( 2.866 3.794 0.000) 4.754 3.359 ( 3.140 4.336 0.000) 5.354 3.726 ( -3.297 -5.598 0.000) 6.496 3.739 ( -2.601 -5.079 0.000) 5.706 3.992 ( -3.849 4.862 0.000) 6.201 4.005 ( -3.973 4.677 0.000) 6.137 4.746 ( -9.212 -8.572 0.000) 12.584 4.872 ( -11.375 -10.608 0.000) 15.554 5.321 ( 10.587 4.037 0.000) 11.330 5.468 ( 8.259 2.194 0.000) 8.546 20.813 ( -2.452 -2.201 0.000) 3.295 20.841 ( -3.289 -3.115 0.000) 4.530 30.868 ( -7.005 -1.067 0.000) 7.086 30.881 ( -6.828 -1.198 0.000) 6.932 33.116 ( 3.738 -3.081 0.000) 4.844 33.257 ( -3.200 -8.469 0.000) 9.054 ======================= Grid point 20 (13/72) ======================= q-point: ( 0.36 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.351 ( 8.406 8.732 0.000) 12.121 1.462 ( 7.803 6.343 0.000) 10.056 2.313 ( 5.203 10.983 0.000) 12.153 2.358 ( 5.364 10.190 0.000) 11.516 2.973 ( 1.269 -0.644 0.000) 1.423 3.009 ( 1.672 -1.000 0.000) 1.948 3.202 ( 9.218 4.736 0.000) 10.363 3.243 ( 9.072 4.764 0.000) 10.247 3.358 ( 1.966 3.567 0.000) 4.073 3.438 ( 1.219 3.309 0.000) 3.527 3.622 ( -2.296 -5.198 0.000) 5.683 3.648 ( -1.977 -5.091 0.000) 5.462 3.974 ( -4.792 6.772 0.000) 8.296 3.984 ( -4.691 6.180 0.000) 7.758 4.521 ( -6.942 -7.035 0.000) 9.883 4.590 ( -8.670 -8.713 0.000) 12.292 5.519 ( 8.709 1.124 0.000) 8.781 5.617 ( 7.063 -0.259 0.000) 7.068 20.762 ( -1.374 -1.356 0.000) 1.931 20.769 ( -1.989 -1.971 0.000) 2.800 30.754 ( -5.425 0.448 0.000) 5.444 30.764 ( -5.601 0.188 0.000) 5.604 33.121 ( 1.424 -5.660 0.000) 5.836 33.148 ( 0.576 -6.525 0.000) 6.550 ======================= Grid point 21 (14/72) ======================= q-point: ( 0.43 0.07 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.540 ( 4.040 5.421 0.000) 6.761 1.591 ( 1.182 2.573 0.000) 2.831 2.455 ( -0.117 7.576 0.000) 7.577 2.493 ( 0.013 6.709 0.000) 6.709 2.983 ( 1.024 -1.323 0.000) 1.673 3.023 ( 1.265 -1.521 0.000) 1.978 3.362 ( 5.215 1.390 0.000) 5.397 3.396 ( 4.634 1.176 0.000) 4.781 3.422 ( 1.134 3.481 0.000) 3.661 3.461 ( -1.648 1.830 0.000) 2.462 3.541 ( -0.930 -4.471 0.000) 4.567 3.568 ( -0.766 -5.093 0.000) 5.150 3.964 ( -4.881 8.088 0.000) 9.446 3.968 ( -4.957 7.473 0.000) 8.967 4.378 ( -2.065 -4.345 0.000) 4.811 4.420 ( -2.300 -4.779 0.000) 5.303 5.639 ( 4.989 -2.007 0.000) 5.377 5.698 ( 3.901 -2.994 0.000) 4.917 20.732 ( -0.525 -0.915 0.000) 1.055 20.737 ( -0.299 -0.669 0.000) 0.733 30.692 ( -2.934 1.943 0.000) 3.520 30.696 ( -3.084 1.829 0.000) 3.585 33.075 ( 1.508 -5.404 0.000) 5.610 33.133 ( 3.072 -5.610 0.000) 6.396 ======================= Grid point 31 (15/72) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.840 ( 7.497 12.985 0.000) 14.994 0.886 ( 4.487 7.771 0.000) 8.973 1.702 ( 10.916 18.907 0.000) 21.832 1.744 ( 10.736 18.595 0.000) 21.471 2.458 ( 11.585 20.066 0.000) 23.171 2.479 ( 12.275 21.261 0.000) 24.550 2.907 ( 0.693 1.200 0.000) 1.386 2.941 ( 0.474 0.821 0.000) 0.948 3.170 ( 3.006 5.207 0.000) 6.012 3.238 ( 3.392 5.876 0.000) 6.784 3.840 ( -3.089 -5.350 0.000) 6.178 3.858 ( -3.770 -6.530 0.000) 7.540 4.052 ( 0.956 1.655 0.000) 1.911 4.083 ( 0.713 1.235 0.000) 1.426 4.999 ( 5.983 10.364 0.000) 11.967 5.038 ( -6.451 -11.173 0.000) 12.901 5.227 ( -7.852 -13.599 0.000) 15.703 5.249 ( 3.095 5.360 0.000) 6.190 20.904 ( -2.277 -3.945 0.000) 4.555 20.963 ( -3.167 -5.485 0.000) 6.333 31.070 ( -2.572 -4.455 0.000) 5.145 31.071 ( -2.656 -4.601 0.000) 5.313 32.966 ( 3.512 6.083 0.000) 7.024 33.411 ( -5.764 -9.983 0.000) 11.527 ======================= Grid point 32 (16/72) ======================= q-point: ( 0.21 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.076 ( 6.280 11.672 0.000) 13.254 1.124 ( 9.836 10.693 0.000) 14.529 2.063 ( 9.080 16.952 0.000) 19.231 2.101 ( 9.084 16.616 0.000) 18.937 2.825 ( 10.991 12.574 0.000) 16.700 2.865 ( 11.256 13.326 0.000) 17.443 2.931 ( 0.940 0.439 0.000) 1.038 2.956 ( 0.881 -0.192 0.000) 0.901 3.273 ( 2.855 4.749 0.000) 5.541 3.354 ( 3.154 5.402 0.000) 6.255 3.726 ( -3.571 -6.173 0.000) 7.131 3.733 ( -2.880 -5.326 0.000) 6.055 4.090 ( -0.594 5.060 0.000) 5.095 4.112 ( -1.137 5.027 0.000) 5.154 4.798 ( -7.743 -10.832 0.000) 13.315 4.934 ( -9.488 -13.312 0.000) 16.347 5.198 ( 7.529 5.326 0.000) 9.222 5.364 ( 5.237 2.629 0.000) 5.860 20.828 ( -2.173 -2.966 0.000) 3.677 20.859 ( -2.899 -4.118 0.000) 5.036 30.969 ( -4.957 -1.943 0.000) 5.324 30.974 ( -4.535 -2.137 0.000) 5.013 33.024 ( 2.009 -2.725 0.000) 3.385 33.216 ( -4.147 -10.499 0.000) 11.289 ======================= Grid point 33 (17/72) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 300 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.317 ( 7.113 11.418 0.000) 13.452 1.392 ( 8.726 8.860 0.000) 12.435 2.355 ( 5.643 14.583 0.000) 15.637 2.389 ( 5.705 13.939 0.000) 15.061 2.946 ( 0.842 -0.542 0.000) 1.002 2.969 ( 1.331 -1.167 0.000) 1.770 3.096 ( 8.761 6.598 0.000) 10.968 3.142 ( 8.612 6.821 0.000) 10.986 3.365 ( 2.191 4.536 0.000) 5.038 3.453 ( 1.973 4.718 0.000) 5.114 3.611 ( -2.737 -5.524 0.000) 6.165 3.632 ( -2.419 -5.308 0.000) 5.834 4.129 ( -2.946 8.419 0.000) 8.920 4.143 ( -3.410 8.657 0.000) 9.305 4.560 ( -7.066 -9.619 0.000) 11.935 4.639 ( -8.816 -12.030 0.000) 14.915 5.369 ( 8.296 0.618 0.000) 8.319 5.479 ( 6.685 -1.164 0.000) 6.785 20.770 ( -1.518 -2.001 0.000) 2.512 20.780 ( -2.044 -2.786 0.000) 3.455 30.864 ( -5.721 0.384 0.000) 5.734 30.872 ( -5.602 0.115 0.000) 5.603 33.009 ( 2.454 -6.880 0.000) 7.304 33.065 ( -1.080 -9.858 0.000) 9.917 ======================= Grid point 34 (18/72) ======================= q-point: ( 0.36 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.531 ( 4.939 8.551 0.000) 9.875 1.586 ( 4.181 5.794 0.000) 7.145 2.550 ( 1.136 11.580 0.000) 11.636 2.576 ( 1.120 10.621 0.000) 10.680 2.950 ( 0.814 -1.497 0.000) 1.704 2.979 ( 1.474 -1.838 0.000) 2.356 3.273 ( 6.409 2.365 0.000) 6.831 3.314 ( 5.982 2.267 0.000) 6.397 3.443 ( 1.425 4.665 0.000) 4.878 3.510 ( -0.507 3.631 0.000) 3.666 3.518 ( -1.848 -4.757 0.000) 5.103 3.541 ( -1.914 -5.152 0.000) 5.496 4.154 ( -5.255 10.781 0.000) 11.994 4.166 ( -5.505 11.208 0.000) 12.487 4.370 ( -4.016 -7.663 0.000) 8.652 4.409 ( -4.384 -8.879 0.000) 9.902 5.495 ( 7.452 -3.497 0.000) 8.232 5.563 ( 6.132 -5.012 0.000) 7.920 20.732 ( -0.920 -1.602 0.000) 1.847 20.735 ( -0.604 -1.235 0.000) 1.375 30.785 ( -4.628 2.292 0.000) 5.164 30.790 ( -4.718 2.133 0.000) 5.178 32.970 ( 1.907 -8.320 0.000) 8.536 32.993 ( 3.654 -8.547 0.000) 9.296 ======================= Grid point 35 (19/72) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.636 ( -1.355 2.347 0.000) 2.710 1.641 ( -2.198 3.807 0.000) 4.396 2.621 ( -4.664 8.078 0.000) 9.328 2.640 ( -4.174 7.230 0.000) 8.349 2.949 ( 1.036 -1.794 0.000) 2.072 2.982 ( 1.273 -2.205 0.000) 2.547 3.357 ( 1.164 -2.016 0.000) 2.328 3.391 ( 1.022 -1.770 0.000) 2.044 3.467 ( 1.393 -2.412 0.000) 2.785 3.478 ( 1.707 -2.957 0.000) 3.415 3.503 ( -1.982 3.433 0.000) 3.964 3.503 ( -1.672 2.896 0.000) 3.343 4.163 ( -6.594 11.422 0.000) 13.188 4.175 ( -6.830 11.830 0.000) 13.660 4.289 ( 2.402 -4.161 0.000) 4.805 4.324 ( 2.632 -4.558 0.000) 5.263 5.547 ( 3.956 -6.851 0.000) 7.911 5.590 ( 4.252 -7.365 0.000) 8.504 20.715 ( 0.383 -0.663 0.000) 0.765 20.724 ( 0.361 -0.624 0.000) 0.721 30.755 ( -2.280 3.950 0.000) 4.561 30.758 ( -2.288 3.963 0.000) 4.576 32.943 ( 4.099 -7.100 0.000) 8.199 32.983 ( 4.888 -8.466 0.000) 9.776 ======================= Grid point 47 (20/72) ======================= q-point: ( 0.21 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.322 ( 6.955 12.046 0.000) 13.909 1.350 ( 6.488 11.238 0.000) 12.976 2.384 ( 8.168 14.148 0.000) 16.336 2.415 ( 7.963 13.792 0.000) 15.925 2.937 ( 0.071 0.122 0.000) 0.141 2.949 ( -0.282 -0.488 0.000) 0.564 3.048 ( 5.380 9.318 0.000) 10.759 3.097 ( 5.462 9.461 0.000) 10.924 3.369 ( 2.672 4.628 0.000) 5.344 3.460 ( 2.792 4.837 0.000) 5.585 3.607 ( -3.146 -5.449 0.000) 6.292 3.627 ( -2.960 -5.127 0.000) 5.920 4.206 ( 3.523 6.102 0.000) 7.046 4.227 ( 3.471 6.012 0.000) 6.942 4.573 ( -6.336 -10.974 0.000) 12.672 4.655 ( -7.935 -13.743 0.000) 15.869 5.288 ( 2.097 3.632 0.000) 4.193 5.404 ( 0.808 1.399 0.000) 1.616 20.774 ( -1.370 -2.374 0.000) 2.741 20.784 ( -1.846 -3.197 0.000) 3.691 30.925 ( -1.411 -2.445 0.000) 2.823 30.927 ( -1.428 -2.474 0.000) 2.857 32.945 ( -2.562 -4.437 0.000) 5.123 33.018 ( -4.941 -8.558 0.000) 9.882 ======================= Grid point 48 (21/72) ======================= q-point: ( 0.29 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.541 ( 4.661 9.901 0.000) 10.943 1.564 ( 6.121 8.077 0.000) 10.134 2.625 ( 4.204 11.522 0.000) 12.265 2.647 ( 3.875 11.019 0.000) 11.680 2.932 ( -0.228 -0.854 0.000) 0.884 2.942 ( 0.658 -1.347 0.000) 1.499 3.204 ( 4.674 4.119 0.000) 6.230 3.251 ( 4.375 4.056 0.000) 5.966 3.460 ( 2.240 4.819 0.000) 5.314 3.508 ( -2.303 -4.452 0.000) 5.012 3.528 ( -2.399 -4.821 0.000) 5.385 3.544 ( 1.348 4.140 0.000) 4.354 4.325 ( -0.111 10.534 0.000) 10.535 4.343 ( -0.335 10.614 0.000) 10.619 4.365 ( -5.220 -9.220 0.000) 10.595 4.397 ( -6.132 -11.347 0.000) 12.898 5.348 ( 4.103 -2.549 0.000) 4.830 5.421 ( 2.863 -4.339 0.000) 5.199 20.732 ( -1.116 -1.936 0.000) 2.234 20.734 ( -0.854 -1.565 0.000) 1.783 30.873 ( -3.019 0.295 0.000) 3.033 30.876 ( -2.850 0.096 0.000) 2.852 32.864 ( 0.184 -6.843 0.000) 6.846 32.879 ( -1.122 -7.944 0.000) 8.023 ======================= Grid point 49 (22/72) ======================= q-point: ( 0.36 0.21 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( 1.243 4.631 0.000) 4.795 1.703 ( 1.014 5.723 0.000) 5.813 2.758 ( -0.812 8.484 0.000) 8.523 2.768 ( -1.224 7.846 0.000) 7.941 2.920 ( 0.294 -1.295 0.000) 1.328 2.941 ( 0.966 -1.743 0.000) 1.992 3.299 ( 3.411 0.080 0.000) 3.412 3.339 ( 3.053 0.202 0.000) 3.060 3.439 ( -0.974 -2.743 0.000) 2.911 3.450 ( -1.369 -3.436 0.000) 3.698 3.541 ( 1.065 4.696 0.000) 4.816 3.580 ( -1.732 3.107 0.000) 3.557 4.220 ( -1.076 -6.723 0.000) 6.808 4.241 ( -0.387 -7.313 0.000) 7.323 4.401 ( -5.124 12.979 0.000) 13.954 4.417 ( -5.184 12.926 0.000) 13.927 5.382 ( 5.425 -7.294 0.000) 9.090 5.420 ( 4.670 -8.687 0.000) 9.863 20.706 ( -0.194 -0.934 0.000) 0.954 20.713 ( -0.058 -0.949 0.000) 0.950 30.835 ( -2.595 2.370 0.000) 3.514 30.838 ( -2.557 2.324 0.000) 3.455 32.811 ( 2.161 -6.801 0.000) 7.136 32.822 ( 3.110 -7.606 0.000) 8.217 ======================= Grid point 62 (23/72) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.683 ( 2.656 4.600 0.000) 5.312 1.723 ( 3.608 6.249 0.000) 7.216 2.810 ( 3.731 6.461 0.000) 7.461 2.822 ( 3.429 5.939 0.000) 6.858 2.913 ( -0.504 -0.874 0.000) 1.009 2.920 ( -0.424 -0.735 0.000) 0.849 3.265 ( 1.103 1.911 0.000) 2.207 3.310 ( 1.056 1.829 0.000) 2.112 3.435 ( -1.511 -2.616 0.000) 3.021 3.445 ( -1.794 -3.108 0.000) 3.589 3.556 ( 2.535 4.390 0.000) 5.069 3.613 ( 1.401 2.426 0.000) 2.801 4.199 ( -4.317 -7.477 0.000) 8.633 4.200 ( -3.818 -6.614 0.000) 7.637 4.533 ( 5.247 9.088 0.000) 10.494 4.548 ( 5.031 8.714 0.000) 10.062 5.277 ( -2.210 -3.828 0.000) 4.420 5.315 ( -3.169 -5.489 0.000) 6.338 20.703 ( -0.518 -0.897 0.000) 1.036 20.708 ( -0.535 -0.926 0.000) 1.069 30.874 ( -0.087 -0.150 0.000) 0.174 30.875 ( -0.060 -0.104 0.000) 0.121 32.750 ( -2.313 -4.006 0.000) 4.626 32.754 ( -2.407 -4.169 0.000) 4.814 ======================= Grid point 63 (24/72) ======================= q-point: ( 0.36 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 168 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.731 ( -0.876 1.517 0.000) 1.752 1.789 ( -1.308 2.266 0.000) 2.616 2.880 ( -1.775 3.075 0.000) 3.550 2.881 ( -1.807 3.130 0.000) 3.614 2.903 ( 0.137 -0.238 0.000) 0.275 2.912 ( 0.557 -0.965 0.000) 1.114 3.284 ( 0.516 -0.894 0.000) 1.032 3.328 ( 0.429 -0.744 0.000) 0.859 3.409 ( 0.356 -0.616 0.000) 0.711 3.410 ( 0.333 -0.577 0.000) 0.666 3.617 ( -1.229 2.128 0.000) 2.457 3.631 ( -0.980 1.697 0.000) 1.959 4.117 ( 1.639 -2.840 0.000) 3.279 4.127 ( 1.934 -3.350 0.000) 3.869 4.640 ( -4.936 8.549 0.000) 9.871 4.649 ( -4.608 7.981 0.000) 9.215 5.230 ( 3.437 -5.953 0.000) 6.874 5.244 ( 3.955 -6.850 0.000) 7.909 20.694 ( 0.115 -0.199 0.000) 0.230 20.698 ( 0.265 -0.458 0.000) 0.529 30.872 ( -0.614 1.064 0.000) 1.228 30.874 ( -0.539 0.934 0.000) 1.078 32.709 ( 1.760 -3.049 0.000) 3.520 32.712 ( 1.519 -2.630 0.000) 3.037 ======================= Grid point 211 (25/72) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.147 ( 0.000 -0.000 7.897) 7.897 0.147 ( -0.000 0.000 7.897) 7.897 0.278 ( 0.000 0.000 14.964) 14.964 0.357 ( 0.000 -0.000 -3.343) 3.343 0.357 ( 0.000 0.000 -3.343) 3.343 0.679 ( 0.000 0.000 -6.443) 6.443 2.835 ( -0.000 -0.000 0.637) 0.637 2.835 ( -0.000 0.000 0.637) 0.637 2.864 ( 0.000 0.000 -0.629) 0.629 2.864 ( 0.000 0.000 -0.629) 0.629 4.040 ( -0.000 0.000 0.274) 0.274 4.040 ( 0.000 0.000 0.274) 0.274 4.052 ( -0.000 0.000 -0.266) 0.266 4.052 ( -0.000 0.000 -0.266) 0.266 4.212 ( 0.000 -0.000 1.388) 1.388 4.273 ( 0.000 0.000 -1.329) 1.329 5.941 ( -0.000 0.000 0.219) 0.219 5.951 ( -0.000 0.000 -0.210) 0.210 21.343 ( 0.000 0.000 0.229) 0.229 21.353 ( 0.000 0.000 -0.229) 0.229 31.363 ( -0.000 0.000 0.081) 0.081 31.363 ( 0.000 0.000 0.081) 0.081 31.367 ( 0.000 0.000 -0.081) 0.081 31.367 ( 0.000 0.000 -0.081) 0.081 ======================= Grid point 212 (26/72) ======================= q-point: ( 0.07 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.324 ( 4.571 2.639 11.319) 12.489 0.528 ( 20.527 11.851 2.176) 23.802 0.620 ( 17.425 10.060 -1.906) 20.211 0.673 ( 0.456 0.263 -6.221) 6.244 0.838 ( 33.564 19.378 1.545) 38.787 0.904 ( 30.903 17.842 -1.229) 35.705 2.844 ( 0.762 0.440 0.657) 1.099 2.874 ( 0.831 0.480 -0.652) 1.160 2.899 ( 4.648 2.684 0.668) 5.408 2.912 ( 3.191 1.842 0.399) 3.706 4.031 ( -0.675 -0.389 0.315) 0.840 4.045 ( -0.557 -0.321 -0.304) 0.711 4.153 ( -1.766 -1.019 1.556) 2.565 4.222 ( -3.423 -1.976 -1.337) 4.173 4.262 ( 12.075 6.971 2.626) 14.188 4.620 ( 19.939 11.512 -22.072) 31.894 5.704 ( -11.409 -6.587 9.849) 16.449 5.856 ( -7.481 -4.319 -1.375) 8.747 21.183 ( -5.808 -3.353 5.052) 8.396 21.289 ( -4.873 -2.814 -1.172) 5.748 31.324 ( -3.170 -1.830 0.213) 3.666 31.333 ( -2.960 -1.709 -0.213) 3.424 31.825 ( 32.228 18.607 9.814) 38.485 32.955 ( 45.894 26.497 -64.017) 83.105 ======================= Grid point 213 (27/72) ======================= q-point: ( 0.14 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.480 ( 8.581 4.954 5.825) 11.494 0.698 ( 2.312 1.335 -4.241) 5.011 1.007 ( 19.873 11.474 1.111) 22.974 1.056 ( 18.899 10.911 -1.089) 21.850 1.595 ( 30.436 17.572 0.477) 35.147 1.622 ( 29.172 16.843 -0.659) 33.691 2.870 ( 1.379 0.796 0.685) 1.733 2.901 ( 1.403 0.810 -0.683) 1.758 3.003 ( 4.613 2.663 1.009) 5.421 3.027 ( 5.669 3.273 -0.106) 6.547 4.010 ( -1.086 -0.627 0.356) 1.303 4.026 ( -1.085 -0.626 -0.342) 1.299 4.056 ( -5.088 -2.938 1.110) 5.980 4.107 ( -5.811 -3.355 -1.121) 6.803 4.612 ( 15.109 8.723 4.630) 18.050 4.931 ( 9.493 5.481 -11.668) 16.009 5.465 ( -9.743 -5.625 6.931) 13.214 5.633 ( -10.999 -6.350 -2.341) 12.915 21.068 ( -4.645 -2.682 2.405) 5.878 21.155 ( -6.101 -3.523 -1.570) 7.218 31.222 ( -5.348 -3.088 0.211) 6.179 31.231 ( -5.569 -3.215 -0.211) 6.433 32.555 ( 26.087 15.061 13.993) 33.214 33.440 ( 5.820 3.360 -27.564) 28.372 ======================= Grid point 214 (28/72) ======================= q-point: ( 0.21 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.713 ( 10.683 6.168 2.137) 12.520 0.802 ( 6.967 4.023 -1.852) 8.255 1.450 ( 17.785 10.268 0.797) 20.552 1.486 ( 17.542 10.128 -0.807) 20.272 2.247 ( 24.603 14.205 -0.000) 28.410 2.250 ( 24.380 14.076 -0.150) 28.152 2.907 ( 1.688 0.974 0.676) 2.063 2.937 ( 1.622 0.937 -0.668) 1.989 3.117 ( 4.895 2.826 1.087) 5.756 3.157 ( 5.335 3.080 -0.707) 6.201 3.933 ( -5.211 -3.009 0.661) 6.054 3.964 ( -6.123 -3.535 -0.714) 7.107 3.982 ( -1.310 -0.757 0.309) 1.544 3.996 ( -1.458 -0.842 -0.297) 1.709 4.940 ( 12.687 7.325 2.995) 14.953 5.100 ( 1.870 1.080 -4.715) 5.186 5.258 ( -4.367 -2.521 3.148) 5.945 5.356 ( -12.254 -7.075 -1.799) 14.264 20.960 ( -4.468 -2.579 1.295) 5.319 21.015 ( -5.644 -3.259 -1.163) 6.620 31.081 ( -6.605 -3.814 0.043) 7.627 31.083 ( -6.765 -3.906 -0.043) 7.811 32.994 ( 11.811 6.819 8.938) 16.306 33.449 ( -3.131 -1.808 -11.410) 11.969 ======================= Grid point 215 (29/72) ======================= q-point: ( 0.29 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.957 ( 10.503 6.064 1.838) 12.267 1.036 ( 11.989 6.922 -1.664) 13.943 1.834 ( 14.803 8.547 0.775) 17.111 1.870 ( 14.920 8.614 -0.801) 17.247 2.740 ( 17.807 10.281 0.368) 20.565 2.758 ( 18.410 10.629 -0.434) 21.262 2.946 ( 1.591 0.919 0.648) 1.948 2.975 ( 1.544 0.892 -0.625) 1.890 3.226 ( 4.300 2.483 1.154) 5.098 3.275 ( 4.696 2.711 -1.047) 5.523 3.817 ( -4.665 -2.693 0.238) 5.392 3.829 ( -5.214 -3.010 -0.270) 6.027 3.948 ( -1.590 -0.918 0.268) 1.856 3.960 ( -1.539 -0.889 -0.260) 1.796 4.920 ( -11.095 -6.406 2.081) 12.980 5.028 ( -11.698 -6.754 -3.093) 13.857 5.247 ( 9.569 5.524 3.503) 11.591 5.373 ( 8.128 4.693 -2.482) 9.708 20.864 ( -3.653 -2.109 0.713) 4.278 20.895 ( -4.512 -2.605 -0.694) 5.256 30.920 ( -6.665 -3.848 0.184) 7.698 30.928 ( -6.423 -3.709 -0.184) 7.419 33.157 ( 3.180 1.836 3.989) 5.422 33.345 ( -4.998 -2.885 -4.397) 7.255 ======================= Grid point 216 (30/72) ======================= q-point: ( 0.36 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( 11.050 6.380 2.244) 12.955 1.313 ( 10.916 6.302 -2.131) 12.783 2.139 ( 11.056 6.383 0.820) 12.792 2.177 ( 11.068 6.390 -0.860) 12.809 2.979 ( 1.179 0.681 0.653) 1.510 3.007 ( 1.212 0.700 -0.617) 1.530 3.087 ( 11.907 6.874 0.534) 13.759 3.114 ( 12.070 6.969 -0.717) 13.956 3.316 ( 3.406 1.966 1.390) 4.171 3.372 ( 3.471 2.004 -1.155) 4.171 3.711 ( -4.274 -2.468 0.306) 4.945 3.725 ( -3.820 -2.206 -0.341) 4.424 3.909 ( -1.607 -0.928 0.322) 1.883 3.924 ( -1.536 -0.887 -0.313) 1.801 4.665 ( -10.104 -5.834 1.532) 11.768 4.737 ( -11.831 -6.831 -1.680) 13.765 5.472 ( 8.681 5.012 2.038) 10.229 5.559 ( 7.256 4.190 -1.849) 8.581 20.792 ( -2.420 -1.397 0.308) 2.811 20.806 ( -3.090 -1.784 -0.305) 3.581 30.780 ( -5.091 -2.939 0.218) 5.883 30.789 ( -5.194 -2.999 -0.218) 6.001 33.186 ( -0.106 -0.061 1.085) 1.092 33.236 ( -3.971 -2.293 -1.151) 4.728 ======================= Grid point 217 (31/72) ======================= q-point: ( 0.43 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.447 ( 8.091 4.671 1.601) 9.479 1.518 ( 5.973 3.449 -1.542) 7.068 2.344 ( 6.184 3.570 0.748) 7.179 2.379 ( 5.949 3.434 -0.800) 6.915 3.000 ( 0.623 0.360 0.680) 0.990 3.030 ( 0.659 0.380 -0.634) 0.990 3.307 ( 6.954 4.015 0.238) 8.034 3.329 ( 6.197 3.578 -1.025) 7.228 3.390 ( 3.111 1.796 1.516) 3.900 3.431 ( 1.384 0.799 -0.589) 1.703 3.620 ( -3.475 -2.007 0.432) 4.036 3.643 ( -3.189 -1.841 -0.587) 3.729 3.877 ( -1.028 -0.594 0.299) 1.224 3.891 ( -1.174 -0.678 -0.290) 1.386 4.467 ( -6.329 -3.654 0.842) 7.357 4.505 ( -7.264 -4.194 -0.864) 8.433 5.638 ( 5.224 3.016 1.281) 6.167 5.695 ( 3.994 2.306 -1.224) 4.771 20.750 ( -1.208 -0.697 0.024) 1.395 20.751 ( -1.508 -0.870 -0.024) 1.741 30.687 ( -2.705 -1.562 0.120) 3.126 30.692 ( -2.919 -1.685 -0.120) 3.373 33.154 ( -2.014 -1.163 0.723) 2.436 33.186 ( -0.542 -0.313 -0.733) 0.964 ======================= Grid point 218 (32/72) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 114 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.558 ( -0.000 -0.000 0.518) 0.518 1.579 ( 0.000 0.000 -0.446) 0.446 2.419 ( 0.000 0.000 0.659) 0.659 2.449 ( 0.000 0.000 -0.716) 0.716 3.008 ( 0.000 0.000 0.691) 0.691 3.037 ( 0.000 0.000 -0.641) 0.641 3.396 ( 0.000 0.000 -0.582) 0.582 3.402 ( 0.000 0.000 -0.959) 0.959 3.442 ( 0.000 0.000 0.886) 0.886 3.447 ( -0.000 -0.000 0.801) 0.801 3.566 ( 0.000 0.000 0.488) 0.488 3.594 ( 0.000 0.000 -0.704) 0.704 3.865 ( 0.000 0.000 0.237) 0.237 3.875 ( 0.000 0.000 -0.229) 0.229 4.389 ( 0.000 0.000 0.653) 0.653 4.418 ( -0.000 -0.000 -0.645) 0.645 5.703 ( 0.000 0.000 0.850) 0.850 5.741 ( 0.000 0.000 -0.823) 0.823 20.733 ( 0.000 0.000 0.095) 0.095 20.737 ( 0.000 0.000 -0.095) 0.095 30.655 ( 0.000 0.000 0.053) 0.053 30.657 ( 0.000 0.000 -0.053) 0.053 33.129 ( 0.000 0.000 1.153) 1.153 33.181 ( 0.000 0.000 -1.154) 1.154 ======================= Grid point 227 (33/72) ======================= q-point: ( 0.07 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.429 ( 4.401 7.623 7.197) 11.370 0.686 ( 0.883 1.529 -4.880) 5.189 0.891 ( 12.075 20.915 1.220) 24.181 0.945 ( 11.337 19.637 -1.174) 22.705 1.396 ( 18.035 31.237 0.604) 36.074 1.428 ( 17.180 29.757 -0.727) 34.368 2.861 ( 0.667 1.156 0.664) 1.491 2.890 ( 0.663 1.148 -0.626) 1.466 2.976 ( 2.528 4.379 0.913) 5.138 2.992 ( 3.336 5.778 0.092) 6.672 4.015 ( -0.813 -1.409 0.367) 1.668 4.031 ( -0.687 -1.190 -0.344) 1.417 4.093 ( -2.304 -3.991 1.209) 4.764 4.148 ( -2.771 -4.799 -1.231) 5.677 4.511 ( 8.674 15.025 4.663) 17.965 4.864 ( 6.047 10.474 -13.983) 18.488 5.526 ( -5.667 -9.816 7.757) 13.735 5.700 ( -5.983 -10.363 -2.234) 12.172 21.097 ( -2.698 -4.673 2.907) 6.129 21.193 ( -3.476 -6.020 -1.588) 7.130 31.263 ( -2.525 -4.373 0.079) 5.051 31.267 ( -2.536 -4.393 -0.086) 5.074 32.374 ( 16.858 29.199 14.315) 36.629 33.382 ( 6.183 10.709 -35.005) 37.125 ======================= Grid point 228 (34/72) ======================= q-point: ( 0.14 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.626 ( 7.882 9.237 3.072) 12.525 0.752 ( 3.707 4.226 -2.594) 6.191 1.323 ( 13.589 18.315 0.820) 22.820 1.360 ( 13.333 17.802 -0.826) 22.256 2.021 ( 20.629 22.764 0.043) 30.720 2.028 ( 20.126 21.694 -0.209) 29.593 2.890 ( 1.237 1.087 0.650) 1.770 2.918 ( 1.260 0.899 -0.618) 1.667 3.079 ( 3.687 4.599 1.091) 5.995 3.116 ( 4.120 5.226 -0.577) 6.679 3.951 ( -2.939 -4.902 0.563) 5.743 3.975 ( -2.896 -4.920 -0.495) 5.730 4.033 ( -2.097 0.542 0.605) 2.249 4.063 ( -3.049 -0.118 -0.718) 3.135 4.815 ( 10.554 10.463 3.903) 15.365 5.047 ( 5.554 5.192 -7.764) 10.867 5.317 ( -6.959 -8.258 5.315) 12.036 5.457 ( -9.118 -10.608 -2.210) 14.162 20.998 ( -3.473 -4.011 1.586) 5.538 21.063 ( -4.473 -5.205 -1.327) 6.990 31.153 ( -5.058 -3.704 0.070) 6.269 31.156 ( -5.131 -3.943 -0.077) 6.472 32.857 ( 12.666 12.465 11.032) 20.916 33.449 ( -0.696 -2.862 -15.623) 15.898 ======================= Grid point 229 (35/72) ======================= q-point: ( 0.21 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.871 ( 8.251 9.238 1.224) 12.447 0.923 ( 9.225 7.937 -1.095) 12.219 1.726 ( 12.083 16.069 0.701) 20.117 1.758 ( 12.164 15.815 -0.713) 19.965 2.548 ( 17.603 14.832 0.270) 23.020 2.562 ( 18.053 15.592 -0.372) 23.857 2.924 ( 1.575 0.706 0.600) 1.827 2.950 ( 1.603 0.376 -0.565) 1.741 3.191 ( 3.676 4.324 1.142) 5.789 3.238 ( 3.919 4.779 -0.977) 6.257 3.841 ( -3.325 -5.220 0.259) 6.195 3.853 ( -3.811 -6.074 -0.276) 7.176 4.011 ( -2.660 2.902 0.334) 3.951 4.027 ( -3.212 2.946 -0.361) 4.373 5.016 ( -8.196 -8.242 1.499) 11.719 5.068 ( 5.597 2.694 -0.500) 6.232 5.193 ( -5.726 -6.679 1.195) 8.879 5.277 ( 6.528 3.196 -2.254) 7.609 20.899 ( -3.373 -3.265 0.891) 4.778 20.938 ( -4.147 -4.122 -0.851) 5.909 31.014 ( -6.909 -2.619 0.096) 7.389 31.018 ( -6.600 -2.507 -0.099) 7.061 33.082 ( 5.972 1.291 5.738) 8.382 33.358 ( -2.827 -6.951 -6.571) 9.975 ======================= Grid point 230 (36/72) ======================= q-point: ( 0.29 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.116 ( 9.165 9.429 1.846) 13.278 1.196 ( 10.790 8.721 -1.735) 13.982 2.066 ( 9.177 13.688 0.716) 16.495 2.099 ( 9.442 13.354 -0.734) 16.372 2.941 ( 13.129 8.918 0.482) 15.879 2.955 ( 3.126 1.126 0.304) 3.337 2.969 ( 11.882 8.400 -0.394) 14.557 2.981 ( 1.950 -0.057 -0.475) 2.008 3.291 ( 2.942 3.896 1.307) 5.054 3.347 ( 3.126 4.271 -1.199) 5.427 3.728 ( -3.196 -5.512 0.197) 6.374 3.737 ( -2.704 -5.144 -0.186) 5.814 3.993 ( -3.866 4.832 0.205) 6.192 4.003 ( -3.952 4.701 -0.219) 6.145 4.763 ( -9.429 -8.792 1.825) 13.020 4.851 ( -10.875 -10.170 -2.142) 15.042 5.345 ( 10.065 3.629 2.494) 10.986 5.448 ( 8.500 2.388 -2.134) 9.084 20.818 ( -2.577 -2.337 0.441) 3.507 20.837 ( -3.169 -2.983 -0.436) 4.374 30.870 ( -6.979 -1.087 0.196) 7.065 30.879 ( -6.853 -1.179 -0.196) 6.957 33.136 ( 2.774 -3.823 2.137) 5.185 33.236 ( -2.130 -7.632 -2.278) 8.245 ======================= Grid point 231 (37/72) ======================= q-point: ( 0.36 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.367 ( 8.314 8.367 1.783) 11.930 1.446 ( 7.888 6.680 -1.727) 10.480 2.319 ( 5.219 10.874 0.691) 12.081 2.351 ( 5.332 10.314 -0.720) 11.633 2.979 ( 1.341 -0.706 0.577) 1.622 3.004 ( 1.625 -0.957 -0.561) 1.967 3.206 ( 9.104 4.705 0.493) 10.260 3.234 ( 8.891 4.700 -0.859) 10.094 3.373 ( 2.085 3.586 1.495) 4.409 3.428 ( 1.445 3.377 -1.055) 3.821 3.626 ( -2.281 -5.179 0.381) 5.672 3.644 ( -2.056 -5.104 -0.412) 5.518 3.975 ( -4.780 6.680 0.153) 8.215 3.982 ( -4.708 6.259 -0.174) 7.834 4.531 ( -7.174 -7.262 1.064) 10.264 4.580 ( -8.391 -8.445 -1.121) 11.958 5.534 ( 8.441 0.899 1.580) 8.635 5.603 ( 7.282 -0.075 -1.487) 7.433 20.763 ( -1.464 -1.447 0.113) 2.061 20.768 ( -1.899 -1.881 -0.112) 2.675 30.755 ( -5.451 0.410 0.156) 5.468 30.762 ( -5.575 0.227 -0.155) 5.582 33.125 ( 1.309 -5.779 0.414) 5.940 33.144 ( 0.709 -6.391 -0.437) 6.445 ======================= Grid point 232 (38/72) ======================= q-point: ( 0.43 0.07 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.548 ( 3.629 5.003 0.819) 6.234 1.584 ( 1.608 2.988 -0.763) 3.478 2.460 ( -0.104 7.457 0.572) 7.479 2.487 ( -0.013 6.844 -0.610) 6.871 2.989 ( 1.066 -1.358 0.638) 1.841 3.017 ( 1.237 -1.498 -0.605) 2.034 3.362 ( 4.833 1.427 0.082) 5.040 3.382 ( 4.057 1.598 -1.029) 4.481 3.438 ( 1.390 2.815 1.156) 3.345 3.460 ( -0.921 1.967 -0.113) 2.175 3.544 ( -0.953 -4.540 0.361) 4.653 3.564 ( -0.793 -4.954 -0.459) 5.038 3.964 ( -4.893 7.987 0.041) 9.366 3.967 ( -4.943 7.547 -0.088) 9.022 4.384 ( -2.096 -4.400 0.659) 4.918 4.414 ( -2.261 -4.707 -0.650) 5.262 5.648 ( 4.824 -2.158 0.936) 5.367 5.689 ( 4.055 -2.855 -0.907) 5.042 20.733 ( -0.492 -0.879 0.082) 1.011 20.736 ( -0.332 -0.705 -0.082) 0.784 30.692 ( -2.956 1.927 0.069) 3.530 30.695 ( -3.062 1.847 -0.067) 3.576 33.084 ( 1.738 -5.433 0.901) 5.775 33.125 ( 2.845 -5.579 -0.905) 6.328 ======================= Grid point 242 (39/72) ======================= q-point: ( 0.14 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.847 ( 7.033 12.182 0.774) 14.088 0.880 ( 4.912 8.509 -0.691) 9.849 1.708 ( 10.891 18.864 0.663) 21.793 1.738 ( 10.765 18.645 -0.667) 21.540 2.460 ( 11.687 20.243 0.281) 23.376 2.475 ( 12.176 21.090 -0.398) 24.356 2.913 ( 0.665 1.151 0.558) 1.442 2.937 ( 0.508 0.879 -0.507) 1.135 3.181 ( 3.026 5.241 1.166) 6.163 3.229 ( 3.301 5.717 -0.979) 6.673 3.843 ( -3.188 -5.521 0.267) 6.381 3.855 ( -3.670 -6.357 -0.287) 7.346 4.056 ( 0.923 1.599 0.479) 1.907 4.079 ( 0.752 1.302 -0.520) 1.591 5.015 ( 4.785 8.288 1.592) 9.702 5.044 ( -4.950 -8.574 0.460) 9.911 5.219 ( -6.823 -11.817 -0.685) 13.663 5.233 ( 1.863 3.226 -1.458) 4.000 20.913 ( -2.423 -4.196 0.951) 4.938 20.954 ( -3.050 -5.284 -0.898) 6.167 31.070 ( -2.584 -4.476 0.018) 5.168 31.071 ( -2.644 -4.579 -0.025) 5.287 33.025 ( 2.408 4.171 6.473) 8.068 33.340 ( -4.120 -7.136 -7.546) 11.173 ======================= Grid point 243 (40/72) ======================= q-point: ( 0.21 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.083 ( 6.808 11.512 0.775) 13.397 1.117 ( 9.321 10.821 -0.726) 14.300 2.069 ( 9.079 16.911 0.599) 19.203 2.095 ( 9.083 16.674 -0.588) 18.996 2.830 ( 10.993 12.610 0.528) 16.737 2.858 ( 11.105 13.029 -0.744) 17.136 2.935 ( 1.027 0.498 0.470) 1.235 2.953 ( 0.915 -0.054 -0.355) 0.983 3.286 ( 2.904 4.849 1.315) 5.803 3.343 ( 3.112 5.305 -1.236) 6.273 3.727 ( -3.461 -6.035 0.113) 6.957 3.732 ( -2.973 -5.435 -0.095) 6.195 4.093 ( -0.669 5.057 0.337) 5.112 4.109 ( -1.052 5.033 -0.361) 5.154 4.815 ( -7.848 -11.014 1.899) 13.656 4.910 ( -8.854 -12.503 -2.466) 15.518 5.227 ( 6.818 4.496 2.943) 8.681 5.342 ( 5.425 2.852 -2.330) 6.557 20.833 ( -2.283 -3.139 0.489) 3.912 20.855 ( -2.795 -3.953 -0.481) 4.866 30.969 ( -4.894 -1.971 0.082) 5.277 30.973 ( -4.596 -2.108 -0.086) 5.057 33.051 ( 1.169 -3.779 2.911) 4.911 33.187 ( -3.181 -9.273 -3.119) 10.287 ======================= Grid point 244 (41/72) ======================= q-point: ( 0.29 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( 7.351 11.030 1.201) 13.309 1.381 ( 8.491 9.222 -1.169) 12.590 2.360 ( 5.645 14.498 0.539) 15.568 2.384 ( 5.689 14.043 -0.525) 15.160 2.949 ( 0.939 -0.638 0.322) 1.180 2.965 ( 1.288 -1.076 -0.382) 1.722 3.102 ( 8.689 6.593 0.634) 10.925 3.134 ( 8.566 6.740 -0.820) 10.931 3.379 ( 2.227 4.590 1.487) 5.314 3.441 ( 2.051 4.704 -1.292) 5.292 3.614 ( -2.700 -5.486 0.360) 6.125 3.630 ( -2.478 -5.333 -0.318) 5.889 4.131 ( -3.015 8.456 0.213) 8.980 4.140 ( -3.343 8.622 -0.227) 9.250 4.571 ( -7.294 -9.938 1.204) 12.386 4.627 ( -8.522 -11.633 -1.295) 14.478 5.386 ( 8.018 0.312 1.797) 8.223 5.463 ( 6.889 -0.937 -1.663) 7.149 20.772 ( -1.595 -2.117 0.158) 2.655 20.779 ( -1.967 -2.672 -0.157) 3.322 30.866 ( -5.703 0.345 0.123) 5.714 30.871 ( -5.619 0.154 -0.124) 5.622 33.017 ( 1.949 -7.301 0.850) 7.604 33.056 ( -0.550 -9.407 -0.887) 9.464 ======================= Grid point 245 (42/72) ======================= q-point: ( 0.36 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.539 ( 4.834 8.144 0.877) 9.511 1.578 ( 4.298 6.196 -0.848) 7.588 2.554 ( 1.125 11.447 0.407) 11.509 2.572 ( 1.112 10.768 -0.405) 10.833 2.954 ( 0.927 -1.548 0.448) 1.859 2.974 ( 1.392 -1.790 -0.459) 2.314 3.277 ( 6.288 2.370 0.462) 6.735 3.305 ( 5.949 2.341 -0.846) 6.449 3.456 ( 1.252 4.430 1.272) 4.776 3.502 ( -0.207 3.615 -0.869) 3.724 3.522 ( -1.843 -4.695 0.347) 5.055 3.537 ( -1.902 -5.068 -0.358) 5.425 4.156 ( -5.303 10.824 0.154) 12.055 4.164 ( -5.480 11.121 -0.203) 12.399 4.376 ( -4.061 -7.806 0.620) 8.821 4.403 ( -4.321 -8.670 -0.600) 9.705 5.505 ( 7.250 -3.731 1.082) 8.225 5.553 ( 6.318 -4.801 -1.047) 8.004 20.732 ( -0.874 -1.548 0.054) 1.778 20.735 ( -0.650 -1.289 -0.054) 1.444 30.786 ( -4.640 2.269 0.085) 5.166 30.789 ( -4.704 2.157 -0.084) 5.176 32.973 ( 2.164 -8.351 0.353) 8.634 32.989 ( 3.400 -8.512 -0.361) 9.173 ======================= Grid point 246 (43/72) ======================= q-point: ( 0.43 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.637 ( -1.474 2.554 0.101) 2.950 1.641 ( -2.070 3.586 -0.059) 4.141 2.623 ( -4.596 7.961 0.293) 9.197 2.637 ( -4.250 7.360 -0.301) 8.504 2.954 ( 1.072 -1.856 0.540) 2.210 2.978 ( 1.239 -2.147 -0.522) 2.533 3.360 ( 1.084 -1.878 0.301) 2.189 3.383 ( 0.946 -1.639 -0.766) 2.041 3.468 ( 1.401 -2.427 0.072) 2.803 3.474 ( 1.498 -2.594 -0.281) 3.009 3.507 ( -1.801 3.119 0.337) 3.618 3.507 ( -1.493 2.586 0.327) 3.004 4.164 ( -6.600 11.432 0.127) 13.201 4.172 ( -6.749 11.689 -0.247) 13.500 4.295 ( 2.386 -4.133 0.587) 4.808 4.319 ( 2.567 -4.446 -0.502) 5.158 5.553 ( 4.001 -6.930 0.680) 8.031 5.583 ( 4.211 -7.293 -0.667) 8.447 20.717 ( 0.379 -0.657 0.129) 0.770 20.723 ( 0.364 -0.630 -0.129) 0.739 30.755 ( -2.282 3.952 0.056) 4.564 30.758 ( -2.287 3.962 -0.053) 4.575 32.949 ( 4.215 -7.300 0.624) 8.453 32.977 ( 4.773 -8.266 -0.629) 9.566 ======================= Grid point 258 (44/72) ======================= q-point: ( 0.21 0.21 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.326 ( 6.884 11.924 0.458) 13.776 1.346 ( 6.554 11.353 -0.444) 13.116 2.388 ( 8.141 14.100 0.505) 16.289 2.410 ( 7.996 13.849 -0.469) 15.998 2.938 ( 0.033 0.058 0.139) 0.154 2.947 ( -0.205 -0.355 -0.256) 0.483 3.055 ( 5.348 9.263 0.712) 10.719 3.089 ( 5.409 9.368 -0.842) 10.850 3.383 ( 2.707 4.689 1.501) 5.618 3.447 ( 2.783 4.820 -1.369) 5.731 3.610 ( -3.115 -5.395 0.339) 6.238 3.624 ( -2.982 -5.165 -0.274) 5.970 4.209 ( 3.516 6.091 0.324) 7.040 4.224 ( 3.479 6.026 -0.339) 6.966 4.585 ( -6.541 -11.329 1.244) 13.141 4.643 ( -7.661 -13.269 -1.354) 15.381 5.306 ( 1.868 3.235 1.908) 4.194 5.388 ( 0.967 1.676 -1.746) 2.606 20.775 ( -1.440 -2.495 0.165) 2.886 20.783 ( -1.776 -3.077 -0.164) 3.557 30.926 ( -1.414 -2.448 0.031) 2.827 30.927 ( -1.426 -2.469 -0.033) 2.851 32.955 ( -2.899 -5.021 1.127) 5.906 33.007 ( -4.581 -7.934 -1.169) 9.236 ======================= Grid point 259 (45/72) ======================= q-point: ( 0.29 0.21 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.544 ( 4.876 9.633 0.377) 10.804 1.561 ( 5.909 8.343 -0.363) 10.230 2.629 ( 4.150 11.447 0.365) 12.182 2.644 ( 3.916 11.090 -0.332) 11.765 2.933 ( -0.083 -0.918 0.136) 0.932 2.940 ( 0.543 -1.267 -0.195) 1.392 3.210 ( 4.619 4.120 0.627) 6.221 3.243 ( 4.406 4.086 -0.865) 6.071 3.474 ( 2.128 4.675 1.409) 5.326 3.511 ( -2.331 -4.481 0.333) 5.062 3.525 ( -2.031 -4.076 -0.398) 4.572 3.533 ( 1.132 3.512 -1.108) 3.853 4.327 ( -0.218 10.291 0.222) 10.296 4.339 ( -0.557 9.616 -0.378) 9.639 4.371 ( -5.093 -8.527 0.588) 9.949 4.393 ( -5.918 -10.761 -0.435) 12.289 5.359 ( 3.910 -2.829 1.175) 4.967 5.411 ( 3.035 -4.093 -1.137) 5.221 20.732 ( -1.078 -1.882 0.032) 2.169 20.733 ( -0.892 -1.619 -0.031) 1.849 30.873 ( -2.993 0.266 0.046) 3.005 30.876 ( -2.874 0.125 -0.046) 2.877 32.866 ( -0.006 -7.001 0.241) 7.005 32.877 ( -0.929 -7.779 -0.249) 7.839 ======================= Grid point 260 (46/72) ======================= q-point: ( 0.36 0.21 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 392 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.675 ( 1.213 4.784 0.527) 4.963 1.698 ( 1.051 5.556 -0.513) 5.678 2.760 ( -0.876 8.381 0.146) 8.428 2.766 ( -1.168 7.928 -0.147) 8.015 2.923 ( 0.404 -1.344 0.345) 1.445 2.938 ( 0.878 -1.661 -0.329) 1.907 3.303 ( 3.339 0.149 0.536) 3.385 3.332 ( 3.094 0.260 -0.736) 3.191 3.441 ( -1.056 -2.833 0.163) 3.028 3.448 ( -1.340 -3.320 -0.175) 3.585 3.548 ( 0.694 4.377 0.717) 4.489 3.575 ( -1.271 3.278 -0.521) 3.555 4.222 ( -0.996 -6.771 0.305) 6.851 4.238 ( -0.513 -7.174 -0.377) 7.202 4.404 ( -5.120 12.922 0.285) 13.903 4.415 ( -5.167 12.899 -0.215) 13.897 5.388 ( 5.313 -7.504 0.595) 9.213 5.414 ( 4.780 -8.488 -0.591) 9.760 20.707 ( -0.174 -0.936 0.111) 0.959 20.712 ( -0.078 -0.947 -0.111) 0.956 30.835 ( -2.589 2.363 0.056) 3.505 30.838 ( -2.562 2.330 -0.054) 3.463 32.813 ( 2.299 -6.918 0.171) 7.292 32.820 ( 2.970 -7.487 -0.175) 8.057 ======================= Grid point 273 (47/72) ======================= q-point: ( 0.29 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.689 ( 2.792 4.835 0.617) 5.617 1.717 ( 3.464 6.001 -0.617) 6.956 2.812 ( 3.676 6.367 0.188) 7.354 2.820 ( 3.462 5.996 -0.196) 6.927 2.914 ( -0.478 -0.828 0.107) 0.962 2.919 ( -0.421 -0.729 -0.100) 0.848 3.271 ( 1.118 1.937 0.654) 2.330 3.303 ( 1.093 1.893 -0.770) 2.317 3.437 ( -1.553 -2.690 0.175) 3.111 3.444 ( -1.754 -3.037 -0.137) 3.510 3.565 ( 2.343 4.057 0.934) 4.777 3.605 ( 1.549 2.682 -0.875) 3.218 4.199 ( -4.238 -7.340 0.019) 8.475 4.200 ( -3.886 -6.731 -0.032) 7.772 4.536 ( 5.209 9.021 0.259) 10.420 4.546 ( 5.057 8.759 -0.218) 10.116 5.283 ( -2.353 -4.076 0.600) 4.744 5.310 ( -3.031 -5.250 -0.600) 6.092 20.704 ( -0.520 -0.901 0.081) 1.044 20.707 ( -0.532 -0.922 -0.081) 1.067 30.874 ( -0.083 -0.143 0.023) 0.167 30.875 ( -0.064 -0.111 -0.024) 0.130 32.751 ( -2.326 -4.030 0.065) 4.653 32.754 ( -2.393 -4.145 -0.066) 4.787 ======================= Grid point 274 (48/72) ======================= q-point: ( 0.36 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 210 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.740 ( -0.935 1.620 0.895) 2.074 1.780 ( -1.241 2.149 -0.913) 2.644 2.879 ( -1.770 3.066 -0.008) 3.540 2.881 ( -1.793 3.106 -0.054) 3.587 2.905 ( 0.191 -0.331 0.183) 0.424 2.912 ( 0.489 -0.848 -0.107) 0.985 3.290 ( 0.483 -0.836 0.685) 1.184 3.321 ( 0.422 -0.731 -0.695) 1.094 3.409 ( 0.349 -0.604 0.025) 0.698 3.410 ( 0.332 -0.575 0.001) 0.664 3.619 ( -1.173 2.031 0.215) 2.355 3.629 ( -0.996 1.724 -0.220) 2.003 4.119 ( 1.677 -2.905 0.149) 3.358 4.125 ( 1.886 -3.266 -0.159) 3.775 4.641 ( -4.885 8.461 0.150) 9.771 4.648 ( -4.653 8.060 -0.129) 9.307 5.232 ( 3.513 -6.085 0.207) 7.029 5.242 ( 3.879 -6.719 -0.214) 7.761 20.695 ( 0.137 -0.237 0.059) 0.280 20.697 ( 0.243 -0.420 -0.059) 0.489 30.872 ( -0.603 1.044 0.030) 1.206 30.873 ( -0.550 0.952 -0.030) 1.100 32.709 ( 1.725 -2.987 0.047) 3.449 32.711 ( 1.554 -2.691 -0.048) 3.108 ======================= Grid point 422 (49/72) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.272 ( 0.000 0.000 -6.109) 6.109 0.272 ( -0.000 0.000 -6.109) 6.109 0.272 ( 0.000 0.000 6.109) 6.109 0.272 ( 0.000 0.000 6.109) 6.109 0.516 ( 0.000 -0.000 -11.671) 11.671 0.516 ( 0.000 0.000 11.671) 11.671 2.850 ( 0.000 0.000 -0.895) 0.895 2.850 ( -0.000 0.000 -0.895) 0.895 2.850 ( 0.000 0.000 0.895) 0.895 2.850 ( 0.000 -0.000 0.895) 0.895 4.046 ( 0.000 -0.000 -0.382) 0.382 4.046 ( 0.000 -0.000 -0.382) 0.382 4.046 ( -0.000 -0.000 0.382) 0.382 4.046 ( -0.000 0.000 0.382) 0.382 4.243 ( 0.000 0.000 -1.919) 1.919 4.243 ( -0.000 0.000 1.919) 1.919 5.946 ( 0.000 -0.000 -0.303) 0.303 5.946 ( -0.000 -0.000 0.303) 0.303 21.348 ( 0.000 0.000 -0.324) 0.324 21.348 ( 0.000 0.000 0.324) 0.324 31.365 ( 0.000 0.000 -0.115) 0.115 31.365 ( 0.000 0.000 -0.115) 0.115 31.365 ( 0.000 0.000 0.115) 0.115 31.365 ( 0.000 0.000 0.115) 0.115 ======================= Grid point 424 (50/72) ======================= q-point: ( 0.07 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 161 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.523 ( 1.837 1.061 -10.357) 10.572 0.523 ( 1.837 1.061 10.357) 10.572 0.576 ( 18.805 10.857 -2.863) 21.902 0.576 ( 18.805 10.857 2.863) 21.902 0.873 ( 31.985 18.466 -2.143) 36.995 0.873 ( 31.985 18.466 2.143) 36.995 2.859 ( 0.796 0.459 -0.926) 1.304 2.859 ( 0.796 0.459 0.926) 1.304 2.910 ( 4.130 2.385 -0.511) 4.797 2.910 ( 4.130 2.385 0.511) 4.797 4.038 ( -0.615 -0.355 -0.437) 0.834 4.038 ( -0.615 -0.355 0.437) 0.834 4.188 ( -2.920 -1.686 -2.249) 4.053 4.188 ( -2.920 -1.686 2.249) 4.053 4.355 ( 17.804 10.279 -8.832) 22.375 4.355 ( 17.804 10.279 8.832) 22.375 5.814 ( -9.356 -5.402 -3.653) 11.404 5.814 ( -9.356 -5.402 3.653) 11.404 21.255 ( -5.957 -3.439 -2.856) 7.448 21.255 ( -5.957 -3.439 2.856) 7.448 31.329 ( -3.065 -1.769 -0.302) 3.552 31.329 ( -3.065 -1.769 0.302) 3.552 32.143 ( 44.892 25.918 -28.760) 59.280 32.143 ( 44.892 25.918 28.760) 59.280 ======================= Grid point 426 (51/72) ======================= q-point: ( 0.14 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.598 ( 4.915 2.838 -6.724) 8.799 0.598 ( 4.915 2.838 6.724) 8.799 1.031 ( 19.371 11.184 -1.555) 22.421 1.031 ( 19.371 11.184 1.555) 22.421 1.607 ( 29.776 17.191 -0.870) 34.393 1.607 ( 29.776 17.191 0.870) 34.393 2.885 ( 1.391 0.803 -0.967) 1.875 2.885 ( 1.391 0.803 0.967) 1.875 3.020 ( 5.011 2.893 -0.725) 5.831 3.020 ( 5.011 2.893 0.725) 5.831 4.018 ( -1.085 -0.627 -0.493) 1.347 4.018 ( -1.085 -0.627 0.493) 1.347 4.082 ( -5.464 -3.154 -1.581) 6.504 4.082 ( -5.464 -3.154 1.581) 6.504 4.737 ( 13.853 7.998 -9.420) 18.564 4.737 ( 13.853 7.998 9.420) 18.564 5.570 ( -10.970 -6.334 -4.770) 13.536 5.570 ( -10.970 -6.334 4.770) 13.536 21.116 ( -5.708 -3.296 -2.695) 7.121 21.116 ( -5.708 -3.296 2.695) 7.121 31.227 ( -5.458 -3.151 -0.299) 6.310 31.227 ( -5.458 -3.151 0.299) 6.310 32.923 ( 20.871 12.050 -27.016) 36.203 32.923 ( 20.871 12.050 27.016) 36.203 ======================= Grid point 428 (52/72) ======================= q-point: ( 0.21 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 161 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( 8.730 5.041 -2.783) 10.458 0.759 ( 8.730 5.041 2.783) 10.458 1.468 ( 17.659 10.195 -1.134) 20.422 1.468 ( 17.659 10.195 1.134) 20.422 2.248 ( 24.516 14.154 -0.124) 28.309 2.248 ( 24.516 14.154 0.124) 28.309 2.922 ( 1.658 0.957 -0.949) 2.137 2.922 ( 1.658 0.957 0.949) 2.137 3.139 ( 5.015 2.895 -1.252) 5.924 3.139 ( 5.015 2.895 1.252) 5.924 3.948 ( -5.670 -3.274 -0.969) 6.618 3.948 ( -5.670 -3.274 0.969) 6.618 3.989 ( -1.385 -0.800 -0.428) 1.656 3.989 ( -1.385 -0.800 0.428) 1.656 5.012 ( 9.213 5.319 -4.873) 11.701 5.012 ( 9.213 5.319 4.873) 11.701 5.313 ( -10.049 -5.802 -2.928) 11.967 5.313 ( -10.049 -5.802 2.928) 11.967 20.988 ( -5.117 -2.954 -1.732) 6.157 20.988 ( -5.117 -2.954 1.732) 6.157 31.082 ( -6.685 -3.860 -0.061) 7.720 31.082 ( -6.685 -3.860 0.061) 7.720 33.207 ( 5.381 3.107 -14.236) 15.533 33.207 ( 5.381 3.107 14.236) 15.533 ======================= Grid point 430 (53/72) ======================= q-point: ( 0.29 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( 11.242 6.490 -2.471) 13.214 0.997 ( 11.242 6.490 2.471) 13.214 1.852 ( 14.858 8.579 -1.114) 17.193 1.852 ( 14.858 8.579 1.114) 17.193 2.749 ( 18.115 10.459 -0.558) 20.925 2.749 ( 18.115 10.459 0.558) 20.925 2.960 ( 1.571 0.907 -0.899) 2.025 2.960 ( 1.571 0.907 0.899) 2.025 3.251 ( 4.473 2.582 -1.544) 5.391 3.251 ( 4.473 2.582 1.544) 5.391 3.823 ( -4.931 -2.847 -0.355) 5.704 3.823 ( -4.931 -2.847 0.355) 5.704 3.954 ( -1.565 -0.904 -0.373) 1.845 3.954 ( -1.565 -0.904 0.373) 1.845 4.969 ( -11.045 -6.377 -3.282) 13.169 4.969 ( -11.045 -6.377 3.282) 13.169 5.315 ( 8.525 4.922 -3.859) 10.573 5.315 ( 8.525 4.922 3.859) 10.573 20.880 ( -4.091 -2.362 -0.995) 4.828 20.880 ( -4.091 -2.362 0.995) 4.828 30.924 ( -6.544 -3.778 -0.261) 7.561 30.924 ( -6.544 -3.778 0.261) 7.561 33.249 ( -0.731 -0.422 -5.921) 5.981 33.249 ( -0.731 -0.422 5.921) 5.981 ======================= Grid point 432 (54/72) ======================= q-point: ( 0.36 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 161 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.264 ( 10.962 6.329 -3.087) 13.028 1.264 ( 10.962 6.329 3.087) 13.028 2.158 ( 11.058 6.384 -1.186) 12.824 2.158 ( 11.058 6.384 1.186) 12.824 2.993 ( 1.198 0.692 -0.896) 1.649 2.993 ( 1.198 0.692 0.896) 1.649 3.099 ( 11.919 6.881 -0.845) 13.789 3.099 ( 11.919 6.881 0.845) 13.789 3.345 ( 3.527 2.037 -1.759) 4.437 3.345 ( 3.527 2.037 1.759) 4.437 3.718 ( -4.064 -2.346 -0.456) 4.714 3.718 ( -4.064 -2.346 0.456) 4.714 3.917 ( -1.571 -0.907 -0.449) 1.869 3.917 ( -1.571 -0.907 0.449) 1.869 4.700 ( -10.912 -6.300 -2.251) 12.800 4.700 ( -10.912 -6.300 2.251) 12.800 5.517 ( 7.911 4.567 -2.730) 9.534 5.517 ( 7.911 4.567 2.730) 9.534 20.799 ( -2.756 -1.591 -0.434) 3.212 20.799 ( -2.756 -1.591 0.434) 3.212 30.784 ( -5.142 -2.969 -0.309) 5.946 30.784 ( -5.142 -2.969 0.309) 5.946 33.210 ( -2.010 -1.160 -1.580) 2.808 33.210 ( -2.010 -1.160 1.580) 2.808 ======================= Grid point 434 (55/72) ======================= q-point: ( 0.43 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.483 ( 7.031 4.060 -2.221) 8.418 1.483 ( 7.031 4.060 2.221) 8.418 2.361 ( 6.064 3.501 -1.092) 7.087 2.361 ( 6.064 3.501 1.092) 7.087 3.015 ( 0.643 0.371 -0.926) 1.187 3.015 ( 0.643 0.371 0.926) 1.187 3.314 ( 6.442 3.719 -0.617) 7.464 3.314 ( 6.442 3.719 0.617) 7.464 3.415 ( 2.393 1.382 -1.198) 3.012 3.415 ( 2.393 1.382 1.198) 3.012 3.630 ( -3.363 -1.941 -0.726) 3.950 3.630 ( -3.363 -1.941 0.726) 3.950 3.884 ( -1.101 -0.636 -0.416) 1.338 3.884 ( -1.101 -0.636 0.416) 1.338 4.486 ( -6.781 -3.915 -1.204) 7.922 4.486 ( -6.781 -3.915 1.204) 7.922 5.667 ( 4.593 2.652 -1.769) 5.591 5.667 ( 4.593 2.652 1.769) 5.591 20.751 ( -1.358 -0.784 -0.034) 1.568 20.751 ( -1.358 -0.784 0.034) 1.568 30.690 ( -2.812 -1.624 -0.170) 3.252 30.690 ( -2.812 -1.624 0.170) 3.252 33.170 ( -1.274 -0.735 -1.029) 1.795 33.170 ( -1.274 -0.735 1.029) 1.795 ======================= Grid point 436 (56/72) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 89 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.569 ( 0.000 0.000 -0.682) 0.682 1.569 ( 0.000 0.000 0.682) 0.682 2.434 ( 0.000 0.000 -0.969) 0.969 2.434 ( 0.000 0.000 0.969) 0.969 3.023 ( 0.000 0.000 -0.939) 0.939 3.023 ( 0.000 0.000 0.939) 0.939 3.392 ( 0.000 0.000 -0.163) 0.163 3.392 ( 0.000 0.000 0.163) 0.163 3.453 ( 0.000 0.000 -0.223) 0.223 3.453 ( 0.000 0.000 0.223) 0.223 3.579 ( 0.000 0.000 -0.901) 0.901 3.579 ( 0.000 0.000 0.901) 0.901 3.870 ( 0.000 0.000 -0.330) 0.330 3.870 ( 0.000 0.000 0.330) 0.330 4.403 ( 0.000 0.000 -0.917) 0.917 4.403 ( 0.000 0.000 0.917) 0.917 5.722 ( 0.000 0.000 -1.183) 1.183 5.722 ( 0.000 0.000 1.183) 1.183 20.735 ( 0.000 0.000 -0.134) 0.134 20.735 ( 0.000 0.000 0.134) 0.134 30.656 ( 0.000 0.000 -0.075) 0.075 30.656 ( 0.000 0.000 0.075) 0.075 33.155 ( 0.000 0.000 -1.631) 1.631 33.155 ( 0.000 0.000 1.631) 1.631 ======================= Grid point 454 (57/72) ======================= q-point: ( 0.07 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 161 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.570 ( 2.264 3.922 -7.864) 9.075 0.570 ( 2.264 3.922 7.864) 9.075 0.918 ( 11.689 20.245 -1.677) 23.437 0.918 ( 11.689 20.245 1.677) 23.437 1.411 ( 17.576 30.442 -1.022) 35.167 1.411 ( 17.576 30.442 1.022) 35.167 2.876 ( 0.665 1.153 -0.919) 1.617 2.876 ( 0.665 1.153 0.919) 1.617 2.990 ( 2.871 4.973 -0.453) 5.760 2.990 ( 2.871 4.973 0.453) 5.760 4.024 ( -0.741 -1.284 -0.500) 1.564 4.024 ( -0.741 -1.284 0.500) 1.564 4.120 ( -2.554 -4.423 -1.731) 5.393 4.120 ( -2.554 -4.423 1.731) 5.393 4.641 ( 8.545 14.800 -10.255) 19.930 4.641 ( 8.545 14.800 10.255) 19.930 5.639 ( -6.225 -10.781 -4.834) 13.355 5.639 ( -6.225 -10.781 4.834) 13.355 21.152 ( -3.368 -5.833 -2.929) 7.345 21.152 ( -3.368 -5.833 2.929) 7.345 31.265 ( -2.532 -4.385 -0.116) 5.064 31.265 ( -2.532 -4.385 0.116) 5.064 32.767 ( 15.425 26.717 -30.156) 43.141 32.767 ( 15.425 26.717 30.156) 43.141 ======================= Grid point 456 (58/72) ======================= q-point: ( 0.14 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.692 ( 5.635 6.525 -3.918) 9.470 0.692 ( 5.635 6.525 3.918) 9.470 1.341 ( 13.459 18.054 -1.158) 22.548 1.341 ( 13.459 18.054 1.158) 22.548 2.024 ( 20.383 22.246 -0.211) 30.173 2.024 ( 20.383 22.246 0.211) 30.173 2.904 ( 1.243 1.001 -0.898) 1.832 2.904 ( 1.243 1.001 0.898) 1.832 3.100 ( 3.821 4.800 -1.154) 6.243 3.100 ( 3.821 4.800 1.154) 6.243 3.963 ( -2.935 -4.974 -0.752) 5.824 3.963 ( -2.935 -4.974 0.752) 5.824 4.047 ( -2.558 0.262 -0.936) 2.737 4.047 ( -2.558 0.262 0.936) 2.737 4.913 ( 8.686 8.559 -6.925) 14.024 4.913 ( 8.686 8.559 6.925) 14.024 5.401 ( -8.409 -9.853 -4.035) 13.567 5.401 ( -8.409 -9.853 4.035) 13.567 21.032 ( -4.060 -4.709 -2.043) 6.544 21.032 ( -4.060 -4.709 2.043) 6.544 31.155 ( -5.092 -3.825 -0.104) 6.370 31.155 ( -5.092 -3.825 0.104) 6.370 33.127 ( 7.401 6.440 -18.436) 20.884 33.127 ( 7.401 6.440 18.436) 20.884 ======================= Grid point 458 (59/72) ======================= q-point: ( 0.21 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.897 ( 8.745 8.558 -1.634) 12.344 0.897 ( 8.745 8.558 1.634) 12.344 1.742 ( 12.120 15.945 -0.999) 20.054 1.742 ( 12.120 15.945 0.999) 20.054 2.554 ( 17.840 15.215 -0.441) 23.451 2.554 ( 17.840 15.215 0.441) 23.451 2.938 ( 1.587 0.551 -0.822) 1.870 2.938 ( 1.587 0.551 0.822) 1.870 3.215 ( 3.755 4.503 -1.486) 6.049 3.215 ( 3.755 4.503 1.486) 6.049 3.846 ( -3.567 -5.646 -0.375) 6.689 3.846 ( -3.567 -5.646 0.375) 6.689 4.019 ( -2.927 2.926 -0.491) 4.168 4.019 ( -2.927 2.926 0.491) 4.168 5.047 ( -3.936 -4.859 -1.734) 6.489 5.047 ( -3.936 -4.859 1.734) 6.489 5.229 ( 3.090 0.398 -2.761) 4.163 5.229 ( 3.090 0.398 2.761) 4.163 20.919 ( -3.776 -3.709 -1.231) 5.434 20.919 ( -3.776 -3.709 1.231) 5.434 31.016 ( -6.753 -2.564 -0.138) 7.225 31.016 ( -6.753 -2.564 0.138) 7.225 33.215 ( 1.872 -2.540 -8.676) 9.232 33.215 ( 1.872 -2.540 8.676) 9.232 ======================= Grid point 460 (60/72) ======================= q-point: ( 0.29 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.157 ( 9.978 9.049 -2.528) 13.705 1.157 ( 9.978 9.049 2.528) 13.705 2.082 ( 9.303 13.527 -1.024) 16.450 2.082 ( 9.303 13.527 1.024) 16.450 2.951 ( 12.184 8.069 -0.639) 14.628 2.951 ( 12.184 8.069 0.639) 14.628 2.971 ( 2.843 1.092 -0.590) 3.102 2.971 ( 2.843 1.092 0.590) 3.102 3.320 ( 3.064 4.100 -1.754) 5.411 3.320 ( 3.064 4.100 1.754) 5.411 3.733 ( -2.951 -5.318 -0.273) 6.088 3.733 ( -2.951 -5.318 0.273) 6.088 3.998 ( -3.907 4.764 -0.300) 6.168 3.998 ( -3.907 4.764 0.300) 6.168 4.806 ( -10.031 -9.387 -2.742) 14.009 4.806 ( -10.031 -9.387 2.742) 14.009 5.398 ( 9.163 2.917 -3.212) 10.138 5.398 ( 9.163 2.917 3.212) 10.138 20.827 ( -2.875 -2.662 -0.620) 3.967 20.827 ( -2.875 -2.662 0.620) 3.967 30.874 ( -6.915 -1.133 -0.277) 7.013 30.874 ( -6.915 -1.133 0.277) 7.013 33.185 ( 0.375 -5.681 -3.120) 6.492 33.185 ( 0.375 -5.681 3.120) 6.492 ======================= Grid point 462 (61/72) ======================= q-point: ( 0.36 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.407 ( 8.098 7.510 -2.480) 11.319 1.407 ( 8.098 7.510 2.480) 11.319 2.335 ( 5.267 10.602 -0.996) 11.880 2.335 ( 5.267 10.602 0.996) 11.880 2.991 ( 1.495 -0.841 -0.803) 1.894 2.991 ( 1.495 -0.841 0.803) 1.894 3.218 ( 8.895 4.665 -0.859) 10.081 3.218 ( 8.895 4.665 0.859) 10.081 3.403 ( 1.893 3.515 -1.704) 4.340 3.403 ( 1.893 3.515 1.704) 4.340 3.635 ( -2.202 -5.139 -0.561) 5.619 3.635 ( -2.202 -5.139 0.561) 5.619 3.979 ( -4.746 6.463 -0.232) 8.022 3.979 ( -4.746 6.463 0.232) 8.022 4.555 ( -7.760 -7.834 -1.539) 11.133 4.555 ( -7.760 -7.834 1.539) 11.133 5.569 ( 7.838 0.391 -2.163) 8.140 5.569 ( 7.838 0.391 2.163) 8.140 20.765 ( -1.682 -1.664 -0.159) 2.371 20.765 ( -1.682 -1.664 0.159) 2.371 30.759 ( -5.513 0.319 -0.220) 5.526 30.759 ( -5.513 0.319 0.220) 5.526 33.135 ( 1.018 -6.078 -0.602) 6.192 33.135 ( 1.018 -6.078 0.602) 6.192 ======================= Grid point 464 (62/72) ======================= q-point: ( 0.43 0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.566 ( 2.626 3.994 -1.119) 4.909 1.566 ( 2.626 3.994 1.119) 4.909 2.473 ( -0.065 7.159 -0.833) 7.207 2.473 ( -0.065 7.159 0.833) 7.207 3.003 ( 1.158 -1.434 -0.876) 2.041 3.003 ( 1.158 -1.434 0.876) 2.041 3.367 ( 4.239 1.534 -0.530) 4.539 3.367 ( 4.239 1.534 0.530) 4.539 3.454 ( 0.446 2.333 -0.616) 2.453 3.454 ( 0.446 2.333 0.616) 2.453 3.553 ( -0.892 -4.708 -0.615) 4.831 3.553 ( -0.892 -4.708 0.615) 4.831 3.965 ( -4.918 7.753 -0.092) 9.181 3.965 ( -4.918 7.753 0.092) 9.181 4.399 ( -2.174 -4.544 -0.924) 5.122 4.399 ( -2.174 -4.544 0.924) 5.122 5.669 ( 4.434 -2.513 -1.303) 5.261 5.669 ( 4.434 -2.513 1.303) 5.261 20.734 ( -0.412 -0.792 -0.116) 0.901 20.734 ( -0.412 -0.792 0.116) 0.901 30.694 ( -3.009 1.888 -0.096) 3.554 30.694 ( -3.009 1.888 0.096) 3.554 33.104 ( 2.293 -5.506 -1.277) 6.100 33.104 ( 2.293 -5.506 1.277) 6.100 ======================= Grid point 484 (63/72) ======================= q-point: ( 0.14 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( 5.954 10.313 -1.022) 11.953 0.864 ( 5.954 10.313 1.022) 11.953 1.723 ( 10.830 18.759 -0.936) 21.681 1.723 ( 10.830 18.759 0.936) 21.681 2.467 ( 11.934 20.669 -0.463) 23.872 2.467 ( 11.934 20.669 0.463) 23.872 2.925 ( 0.588 1.019 -0.750) 1.396 2.925 ( 0.588 1.019 0.750) 1.396 3.206 ( 3.127 5.417 -1.503) 6.433 3.206 ( 3.127 5.417 1.503) 6.433 3.849 ( -3.429 -5.939 -0.388) 6.869 3.849 ( -3.429 -5.939 0.388) 6.869 4.067 ( 0.841 1.456 -0.704) 1.823 4.067 ( 0.841 1.456 0.704) 1.823 5.041 ( 0.235 0.407 -0.969) 1.077 5.041 ( 0.235 0.407 0.969) 1.077 5.213 ( -2.748 -4.760 -0.379) 5.509 5.213 ( -2.748 -4.760 0.379) 5.509 20.934 ( -2.751 -4.765 -1.307) 5.655 20.934 ( -2.751 -4.765 1.307) 5.655 31.070 ( -2.613 -4.527 -0.030) 5.227 31.070 ( -2.613 -4.527 0.030) 5.227 33.177 ( -0.588 -1.018 -9.872) 9.942 33.177 ( -0.588 -1.018 9.872) 9.942 ======================= Grid point 486 (64/72) ======================= q-point: ( 0.21 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.100 ( 8.071 11.151 -1.062) 13.806 1.100 ( 8.071 11.151 1.062) 13.806 2.082 ( 9.080 16.800 -0.839) 19.116 2.082 ( 9.080 16.800 0.839) 19.116 2.843 ( 11.007 12.734 -0.851) 16.853 2.843 ( 11.007 12.734 0.851) 16.853 2.945 ( 1.001 0.276 -0.546) 1.173 2.945 ( 1.001 0.276 0.546) 1.173 3.315 ( 3.010 5.077 -1.789) 6.168 3.315 ( 3.010 5.077 1.789) 6.168 3.730 ( -3.208 -5.720 -0.152) 6.560 3.730 ( -3.208 -5.720 0.152) 6.560 4.101 ( -0.856 5.046 -0.492) 5.142 4.101 ( -0.856 5.046 0.492) 5.142 4.860 ( -8.175 -11.547 -2.924) 14.447 4.860 ( -8.175 -11.547 2.924) 14.447 5.288 ( 5.948 3.471 -3.569) 7.757 5.288 ( 5.948 3.471 3.569) 7.757 20.844 ( -2.542 -3.550 -0.686) 4.420 20.844 ( -2.542 -3.550 0.686) 4.420 30.971 ( -4.744 -2.039 -0.119) 5.165 30.971 ( -4.744 -2.039 0.119) 5.165 33.118 ( -0.943 -6.440 -4.261) 7.779 33.118 ( -0.943 -6.440 4.261) 7.779 ======================= Grid point 488 (65/72) ======================= q-point: ( 0.29 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 296 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.355 ( 7.923 10.113 -1.675) 12.956 1.355 ( 7.923 10.113 1.675) 12.956 2.372 ( 5.660 14.280 -0.753) 15.379 2.372 ( 5.660 14.280 0.753) 15.379 2.957 ( 1.140 -0.860 -0.498) 1.512 2.957 ( 1.140 -0.860 0.498) 1.512 3.117 ( 8.574 6.628 -0.989) 10.882 3.117 ( 8.574 6.628 0.989) 10.882 3.411 ( 2.190 4.664 -1.922) 5.500 3.411 ( 2.190 4.664 1.922) 5.500 3.622 ( -2.600 -5.403 -0.482) 6.016 3.622 ( -2.600 -5.403 0.482) 6.016 4.135 ( -3.180 8.539 -0.309) 9.118 4.135 ( -3.180 8.539 0.309) 9.118 4.598 ( -7.876 -10.747 -1.755) 13.439 4.598 ( -7.876 -10.747 1.755) 13.439 5.425 ( 7.419 -0.350 -2.436) 7.816 5.425 ( 7.419 -0.350 2.436) 7.816 20.775 ( -1.782 -2.395 -0.223) 2.993 20.775 ( -1.782 -2.395 0.223) 2.993 30.868 ( -5.660 0.249 -0.175) 5.668 30.868 ( -5.660 0.249 0.175) 5.668 33.036 ( 0.711 -8.339 -1.229) 8.459 33.036 ( 0.711 -8.339 1.229) 8.459 ======================= Grid point 490 (66/72) ======================= q-point: ( 0.36 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.559 ( 4.572 7.167 -1.219) 8.588 1.559 ( 4.572 7.167 1.219) 8.588 2.563 ( 1.110 11.114 -0.574) 11.184 2.563 ( 1.110 11.114 0.574) 11.184 2.964 ( 1.175 -1.671 -0.640) 2.141 2.964 ( 1.175 -1.671 0.640) 2.141 3.289 ( 6.056 2.381 -0.846) 6.562 3.289 ( 6.056 2.381 0.846) 6.562 3.481 ( 0.600 4.002 -1.420) 4.288 3.481 ( 0.600 4.002 1.420) 4.288 3.529 ( -1.891 -4.899 -0.493) 5.274 3.529 ( -1.891 -4.899 0.493) 5.274 4.160 ( -5.403 10.952 -0.248) 12.214 4.160 ( -5.403 10.952 0.248) 12.214 4.389 ( -4.182 -8.205 -0.858) 9.249 4.389 ( -4.182 -8.205 0.858) 9.249 5.529 ( 6.776 -4.278 -1.504) 8.153 5.529 ( 6.776 -4.278 1.504) 8.153 20.733 ( -0.762 -1.418 -0.077) 1.612 20.733 ( -0.762 -1.418 0.077) 1.612 30.788 ( -4.672 2.214 -0.119) 5.171 30.788 ( -4.672 2.214 0.119) 5.171 32.981 ( 2.784 -8.430 -0.505) 8.892 32.981 ( 2.784 -8.430 0.505) 8.892 ======================= Grid point 492 (67/72) ======================= q-point: ( 0.43 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.639 ( -1.768 3.063 -0.114) 3.539 1.639 ( -1.768 3.063 0.114) 3.539 2.630 ( -4.427 7.667 -0.418) 8.863 2.630 ( -4.427 7.667 0.418) 8.863 2.966 ( 1.156 -2.003 -0.748) 2.431 2.966 ( 1.156 -2.003 0.748) 2.431 3.369 ( 0.950 -1.646 -0.702) 2.026 3.369 ( 0.950 -1.646 0.702) 2.026 3.470 ( 1.408 -2.438 -0.188) 2.822 3.470 ( 1.408 -2.438 0.188) 2.822 3.511 ( -1.539 2.666 -0.017) 3.078 3.511 ( -1.539 2.666 0.017) 3.078 4.167 ( -6.641 11.503 -0.252) 13.285 4.167 ( -6.641 11.503 0.252) 13.285 4.307 ( 2.440 -4.226 -0.758) 4.939 4.307 ( 2.440 -4.226 0.758) 4.939 5.568 ( 4.108 -7.115 -0.952) 8.270 5.568 ( 4.108 -7.115 0.952) 8.270 20.720 ( 0.372 -0.644 -0.183) 0.765 20.720 ( 0.372 -0.644 0.183) 0.765 30.757 ( -2.285 3.957 -0.077) 4.570 30.757 ( -2.285 3.957 0.077) 4.570 32.963 ( 4.494 -7.784 -0.886) 9.031 32.963 ( 4.494 -7.784 0.886) 9.031 ======================= Grid point 516 (68/72) ======================= q-point: ( 0.21 0.21 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 161 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.336 ( 6.717 11.635 -0.638) 13.450 1.336 ( 6.717 11.635 0.638) 13.450 2.400 ( 8.071 13.979 -0.690) 16.156 2.400 ( 8.071 13.979 0.690) 16.156 2.942 ( -0.068 -0.119 -0.273) 0.306 2.942 ( -0.068 -0.119 0.273) 0.306 3.071 ( 5.340 9.249 -1.062) 10.733 3.071 ( 5.340 9.249 1.062) 10.733 3.416 ( 2.756 4.773 -1.993) 5.861 3.416 ( 2.756 4.773 1.993) 5.861 3.617 ( -3.044 -5.272 -0.439) 6.104 3.617 ( -3.044 -5.272 0.439) 6.104 4.217 ( 3.498 6.059 -0.465) 7.012 4.217 ( 3.498 6.059 0.465) 7.012 4.613 ( -7.068 -12.242 -1.819) 14.253 4.613 ( -7.068 -12.242 1.819) 14.253 5.348 ( 1.385 2.398 -2.569) 3.777 5.348 ( 1.385 2.398 2.569) 3.777 20.779 ( -1.609 -2.787 -0.233) 3.226 20.779 ( -1.609 -2.787 0.233) 3.226 30.926 ( -1.419 -2.458 -0.045) 2.839 30.926 ( -1.419 -2.458 0.045) 2.839 32.981 ( -3.729 -6.458 -1.623) 7.632 32.981 ( -3.729 -6.458 1.623) 7.632 ======================= Grid point 518 (69/72) ======================= q-point: ( 0.29 0.21 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.553 ( 5.395 8.987 -0.523) 10.495 1.553 ( 5.395 8.987 0.523) 10.495 2.637 ( 4.026 11.267 -0.492) 11.974 2.637 ( 4.026 11.267 0.492) 11.974 2.936 ( 0.245 -1.085 -0.234) 1.137 2.936 ( 0.245 -1.085 0.234) 1.137 3.225 ( 4.502 4.116 -1.013) 6.183 3.225 ( 4.502 4.116 1.013) 6.183 3.504 ( 1.728 4.131 -1.760) 4.812 3.504 ( 1.728 4.131 1.760) 4.812 3.519 ( -2.274 -4.342 -0.482) 4.925 3.519 ( -2.274 -4.342 0.482) 4.925 4.332 ( -0.454 9.733 -0.366) 9.751 4.332 ( -0.454 9.733 0.366) 9.751 4.383 ( -5.433 -9.406 -0.665) 10.882 4.383 ( -5.433 -9.406 0.665) 10.882 5.385 ( 3.462 -3.478 -1.634) 5.172 5.385 ( 3.462 -3.478 1.634) 5.172 20.733 ( -0.985 -1.750 -0.045) 2.009 20.733 ( -0.985 -1.750 0.045) 2.009 30.875 ( -2.933 0.196 -0.065) 2.940 30.875 ( -2.933 0.196 0.065) 2.940 32.871 ( -0.466 -7.387 -0.346) 7.409 32.871 ( -0.466 -7.387 0.346) 7.409 ======================= Grid point 520 (70/72) ======================= q-point: ( 0.36 0.21 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 294 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.687 ( 1.135 5.162 -0.735) 5.336 1.687 ( 1.135 5.162 0.735) 5.336 2.763 ( -1.025 8.144 -0.204) 8.210 2.763 ( -1.025 8.144 0.204) 8.210 2.931 ( 0.652 -1.486 -0.473) 1.691 2.931 ( 0.652 -1.486 0.473) 1.691 3.316 ( 3.200 0.263 -0.883) 3.330 3.316 ( 3.200 0.263 0.883) 3.330 3.444 ( -1.224 -3.063 -0.237) 3.307 3.444 ( -1.224 -3.063 0.237) 3.307 3.563 ( -0.243 3.759 -0.858) 3.863 3.563 ( -0.243 3.759 0.858) 3.863 4.230 ( -0.777 -6.930 -0.476) 6.989 4.230 ( -0.777 -6.930 0.476) 6.989 4.410 ( -5.133 12.871 -0.348) 13.861 4.410 ( -5.133 12.871 0.348) 13.861 5.401 ( 5.046 -8.001 -0.838) 9.496 5.401 ( 5.046 -8.001 0.838) 9.496 20.709 ( -0.126 -0.941 -0.157) 0.963 20.709 ( -0.126 -0.941 0.157) 0.963 30.837 ( -2.574 2.346 -0.077) 3.484 30.837 ( -2.574 2.346 0.077) 3.484 32.817 ( 2.634 -7.202 -0.244) 7.672 32.817 ( 2.634 -7.202 0.244) 7.672 ======================= Grid point 546 (71/72) ======================= q-point: ( 0.29 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.703 ( 3.124 5.411 -0.872) 6.309 1.703 ( 3.124 5.411 0.872) 6.309 2.816 ( 3.558 6.163 -0.268) 7.121 2.816 ( 3.558 6.163 0.268) 7.121 2.917 ( -0.434 -0.752 -0.151) 0.882 2.917 ( -0.434 -0.752 0.151) 0.882 3.286 ( 1.130 1.957 -0.992) 2.468 3.286 ( 1.130 1.957 0.992) 2.468 3.440 ( -1.654 -2.865 -0.220) 3.315 3.440 ( -1.654 -2.865 0.220) 3.315 3.585 ( 1.925 3.334 -1.265) 4.052 3.585 ( 1.925 3.334 1.265) 4.052 4.199 ( -4.056 -7.026 -0.037) 8.112 4.199 ( -4.056 -7.026 0.037) 8.112 4.541 ( 5.126 8.879 -0.336) 10.258 4.541 ( 5.126 8.879 0.336) 10.258 5.296 ( -2.695 -4.668 -0.848) 5.456 5.296 ( -2.695 -4.668 0.848) 5.456 20.705 ( -0.526 -0.911 -0.115) 1.059 20.705 ( -0.526 -0.911 0.115) 1.059 30.875 ( -0.073 -0.127 -0.033) 0.150 30.875 ( -0.073 -0.127 0.033) 0.150 32.752 ( -2.359 -4.087 -0.093) 4.720 32.752 ( -2.359 -4.087 0.093) 4.720 ======================= Grid point 548 (72/72) ======================= q-point: ( 0.36 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 4.65e-08 4.65e-08 1.15e-04 1.15e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 161 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.760 ( -1.084 1.878 -1.278) 2.517 1.760 ( -1.084 1.878 1.278) 2.517 2.880 ( -1.774 3.072 -0.039) 3.548 2.880 ( -1.774 3.072 0.039) 3.548 2.909 ( 0.335 -0.580 -0.200) 0.699 2.909 ( 0.335 -0.580 0.200) 0.699 3.306 ( 0.432 -0.749 -0.976) 1.304 3.306 ( 0.432 -0.749 0.976) 1.304 3.410 ( 0.337 -0.583 -0.015) 0.673 3.410 ( 0.337 -0.583 0.015) 0.673 3.624 ( -1.064 1.843 -0.310) 2.151 3.624 ( -1.064 1.843 0.310) 2.151 4.122 ( 1.776 -3.077 -0.217) 3.559 4.122 ( 1.776 -3.077 0.217) 3.559 4.645 ( -4.767 8.256 -0.197) 9.535 4.645 ( -4.767 8.256 0.197) 9.535 5.237 ( 3.697 -6.403 -0.298) 7.399 5.237 ( 3.697 -6.403 0.298) 7.399 20.696 ( 0.190 -0.329 -0.084) 0.389 20.696 ( 0.190 -0.329 0.084) 0.389 30.873 ( -0.576 0.998 -0.043) 1.153 30.873 ( -0.576 0.998 0.043) 1.153 32.710 ( 1.639 -2.839 -0.067) 3.278 32.710 ( 1.639 -2.838 0.067) 3.278 =================== 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 3/18816 10.0 273.144 273.144 30.863 -0.000 -0.000 -0.000 3/18816 20.0 241.614 241.614 15.525 -0.000 -0.000 -0.000 3/18816 30.0 152.504 152.504 9.257 -0.000 -0.000 -0.000 3/18816 40.0 101.332 101.332 6.287 -0.000 -0.000 -0.000 3/18816 50.0 73.777 73.777 4.728 -0.000 -0.000 -0.000 3/18816 60.0 57.704 57.704 3.804 -0.000 -0.000 -0.000 3/18816 70.0 47.459 47.459 3.197 -0.000 -0.000 -0.000 3/18816 80.0 40.462 40.462 2.767 -0.000 -0.000 -0.000 3/18816 90.0 35.474 35.474 2.445 -0.000 -0.000 -0.000 3/18816 100.0 31.852 31.852 2.193 -0.000 -0.000 -0.000 3/18816 110.0 29.232 29.232 1.990 -0.000 -0.000 -0.000 3/18816 120.0 27.380 27.380 1.823 -0.000 -0.000 -0.000 3/18816 130.0 26.127 26.127 1.682 -0.000 -0.000 -0.000 3/18816 140.0 25.336 25.336 1.562 -0.000 -0.000 -0.000 3/18816 150.0 24.898 24.898 1.458 -0.000 -0.000 -0.000 3/18816 160.0 24.719 24.719 1.367 -0.000 -0.000 -0.000 3/18816 170.0 24.724 24.724 1.288 -0.000 -0.000 -0.000 3/18816 180.0 24.851 24.851 1.217 -0.000 -0.000 -0.000 3/18816 190.0 25.054 25.054 1.153 -0.000 -0.000 -0.000 3/18816 200.0 25.295 25.295 1.096 -0.000 -0.000 -0.000 3/18816 210.0 25.547 25.547 1.044 -0.000 -0.000 -0.000 3/18816 220.0 25.791 25.791 0.997 -0.000 -0.000 -0.000 3/18816 230.0 26.013 26.013 0.955 -0.000 -0.000 -0.000 3/18816 240.0 26.205 26.205 0.915 -0.000 -0.000 -0.000 3/18816 250.0 26.362 26.362 0.879 -0.000 -0.000 -0.000 3/18816 260.0 26.481 26.481 0.846 -0.000 -0.000 -0.000 3/18816 270.0 26.561 26.561 0.815 -0.000 -0.000 -0.000 3/18816 280.0 26.605 26.605 0.786 -0.000 -0.000 -0.000 3/18816 290.0 26.612 26.612 0.760 -0.000 -0.000 -0.000 3/18816 300.0 26.586 26.586 0.735 -0.000 -0.000 -0.000 3/18816 310.0 26.529 26.529 0.711 -0.000 -0.000 -0.000 3/18816 320.0 26.443 26.443 0.690 -0.000 -0.000 -0.000 3/18816 330.0 26.333 26.333 0.669 -0.000 -0.000 -0.000 3/18816 340.0 26.200 26.200 0.650 -0.000 -0.000 -0.000 3/18816 350.0 26.046 26.046 0.632 -0.000 -0.000 -0.000 3/18816 360.0 25.875 25.875 0.614 -0.000 -0.000 -0.000 3/18816 370.0 25.689 25.689 0.598 -0.000 -0.000 -0.000 3/18816 380.0 25.490 25.490 0.583 -0.000 -0.000 -0.000 3/18816 390.0 25.280 25.280 0.568 -0.000 -0.000 -0.000 3/18816 400.0 25.059 25.059 0.554 -0.000 -0.000 -0.000 3/18816 410.0 24.831 24.831 0.541 -0.000 -0.000 -0.000 3/18816 420.0 24.597 24.597 0.528 -0.000 -0.000 -0.000 3/18816 430.0 24.357 24.357 0.516 -0.000 -0.000 -0.000 3/18816 440.0 24.113 24.113 0.505 -0.000 -0.000 -0.000 3/18816 450.0 23.866 23.866 0.494 -0.000 -0.000 -0.000 3/18816 460.0 23.617 23.617 0.483 -0.000 -0.000 -0.000 3/18816 470.0 23.367 23.367 0.473 -0.000 -0.000 -0.000 3/18816 480.0 23.115 23.115 0.464 -0.000 -0.000 -0.000 3/18816 490.0 22.864 22.864 0.455 -0.000 -0.000 -0.000 3/18816 500.0 22.613 22.613 0.446 -0.000 -0.000 -0.000 3/18816 510.0 22.363 22.363 0.437 -0.000 -0.000 -0.000 3/18816 520.0 22.114 22.114 0.429 -0.000 -0.000 -0.000 3/18816 530.0 21.867 21.867 0.421 -0.000 -0.000 -0.000 3/18816 540.0 21.622 21.622 0.413 -0.000 -0.000 -0.000 3/18816 550.0 21.379 21.379 0.406 -0.000 -0.000 -0.000 3/18816 560.0 21.139 21.139 0.399 -0.000 -0.000 -0.000 3/18816 570.0 20.901 20.901 0.392 -0.000 -0.000 -0.000 3/18816 580.0 20.666 20.666 0.386 -0.000 -0.000 -0.000 3/18816 590.0 20.433 20.433 0.379 -0.000 -0.000 -0.000 3/18816 600.0 20.204 20.204 0.373 -0.000 -0.000 -0.000 3/18816 610.0 19.978 19.978 0.367 -0.000 -0.000 -0.000 3/18816 620.0 19.755 19.755 0.361 -0.000 -0.000 -0.000 3/18816 630.0 19.536 19.536 0.356 -0.000 -0.000 -0.000 3/18816 640.0 19.319 19.319 0.350 -0.000 -0.000 -0.000 3/18816 650.0 19.106 19.106 0.345 -0.000 -0.000 -0.000 3/18816 660.0 18.896 18.896 0.340 -0.000 -0.000 -0.000 3/18816 670.0 18.690 18.690 0.335 -0.000 -0.000 -0.000 3/18816 680.0 18.487 18.487 0.330 -0.000 -0.000 -0.000 3/18816 690.0 18.287 18.287 0.326 -0.000 -0.000 -0.000 3/18816 700.0 18.090 18.090 0.321 -0.000 -0.000 -0.000 3/18816 710.0 17.897 17.897 0.317 -0.000 -0.000 -0.000 3/18816 720.0 17.706 17.706 0.312 -0.000 -0.000 -0.000 3/18816 730.0 17.519 17.519 0.308 -0.000 -0.000 -0.000 3/18816 740.0 17.335 17.335 0.304 -0.000 -0.000 -0.000 3/18816 750.0 17.154 17.154 0.300 -0.000 -0.000 -0.000 3/18816 760.0 16.976 16.976 0.296 -0.000 -0.000 -0.000 3/18816 770.0 16.802 16.802 0.293 -0.000 -0.000 -0.000 3/18816 780.0 16.630 16.630 0.289 -0.000 -0.000 -0.000 3/18816 790.0 16.461 16.461 0.285 -0.000 -0.000 -0.000 3/18816 800.0 16.295 16.295 0.282 -0.000 -0.000 -0.000 3/18816 810.0 16.132 16.132 0.279 -0.000 -0.000 -0.000 3/18816 820.0 15.971 15.971 0.275 -0.000 -0.000 -0.000 3/18816 830.0 15.813 15.813 0.272 -0.000 -0.000 -0.000 3/18816 840.0 15.658 15.658 0.269 -0.000 -0.000 -0.000 3/18816 850.0 15.506 15.506 0.266 -0.000 -0.000 -0.000 3/18816 860.0 15.356 15.356 0.263 -0.000 -0.000 -0.000 3/18816 870.0 15.208 15.208 0.260 -0.000 -0.000 -0.000 3/18816 880.0 15.063 15.063 0.257 -0.000 -0.000 -0.000 3/18816 890.0 14.921 14.921 0.254 -0.000 -0.000 -0.000 3/18816 900.0 14.781 14.781 0.251 -0.000 -0.000 -0.000 3/18816 910.0 14.643 14.643 0.249 -0.000 -0.000 -0.000 3/18816 920.0 14.507 14.507 0.246 -0.000 -0.000 -0.000 3/18816 930.0 14.374 14.374 0.244 -0.000 -0.000 -0.000 3/18816 940.0 14.243 14.243 0.241 -0.000 -0.000 -0.000 3/18816 950.0 14.114 14.114 0.239 -0.000 -0.000 -0.000 3/18816 960.0 13.987 13.987 0.236 -0.000 -0.000 -0.000 3/18816 970.0 13.862 13.862 0.234 -0.000 -0.000 -0.000 3/18816 980.0 13.740 13.740 0.232 -0.000 -0.000 -0.000 3/18816 990.0 13.619 13.619 0.229 -0.000 -0.000 -0.000 3/18816 1000.0 13.500 13.500 0.227 -0.000 -0.000 -0.000 3/18816 Thermal conductivity related properties were written into "kappa-m14144.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:54:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|