----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 19:52:19]------------------------- 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: [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) Number of symmetry operations in supercell: 96 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.843815308293903 0.000000000000000 0.000000000000000 b -3.921907654146951 6.792943319575787 0.000000000000000 c 0.000000000000000 0.000000000000000 9.651089290000000 Atomic positions (fractional): *1 Cs 0.66666666666667 0.33333333333333 0.33389227416742 132.905 2 Cs 0.33333333333333 0.66666666666667 0.66610772583258 132.905 *3 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 *4 Sb 0.66666666666667 0.33333333333333 0.81225890900079 121.760 5 Sb 0.33333333333333 0.66666666666667 0.18774109099921 121.760 *6 Br 0.66290385754810 0.83145192877405 0.33832212015097 79.904 7 Br 0.83145192877405 0.66290385754810 0.66167787984903 79.904 8 Br 0.16854807122595 0.83145192877405 0.33832212015097 79.904 *9 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 10 Br 0.83145192877405 0.16854807122595 0.66167787984903 79.904 11 Br 0.33709614245190 0.16854807122595 0.66167787984903 79.904 12 Br 0.16854807122595 0.33709614245190 0.33832212015097 79.904 13 Br 0.50000000000000 0.00000000000000 0.00000000000000 79.904 14 Br 0.00000000000000 0.50000000000000 0.00000000000000 79.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.843815308293903 0.000000000000000 0.000000000000000 b -3.921907654146951 6.792943319575787 0.000000000000000 c 0.000000000000000 0.000000000000000 9.651089290000000 Atomic positions (fractional): *1 Cs 0.66666666666667 0.33333333333333 0.33389227416742 132.905 > 1 2 Cs 0.33333333333333 0.66666666666667 0.66610772583258 132.905 > 2 *3 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 > 3 *4 Sb 0.66666666666667 0.33333333333333 0.81225890900079 121.760 > 4 5 Sb 0.33333333333333 0.66666666666667 0.18774109099921 121.760 > 5 *6 Br 0.66290385754810 0.83145192877405 0.33832212015097 79.904 > 6 7 Br 0.83145192877405 0.66290385754810 0.66167787984903 79.904 > 7 8 Br 0.16854807122595 0.83145192877405 0.33832212015097 79.904 > 8 *9 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 > 9 10 Br 0.83145192877405 0.16854807122595 0.66167787984903 79.904 > 10 11 Br 0.33709614245190 0.16854807122595 0.66167787984903 79.904 > 11 12 Br 0.16854807122595 0.33709614245190 0.33832212015097 79.904 > 12 13 Br 0.50000000000000 0.00000000000000 0.00000000000000 79.904 > 13 14 Br 0.00000000000000 0.50000000000000 0.00000000000000 79.904 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.687630616587805 0.000000000000000 0.000000000000000 b -7.843815308293902 13.585886639151575 0.000000000000000 c 0.000000000000000 0.000000000000000 19.302178580000000 Atomic positions (fractional): *1 Cs 0.33333333333333 0.16666666666667 0.16694613708371 132.905 > 1 2 Cs 0.83333333333333 0.16666666666667 0.16694613708371 132.905 > 1 3 Cs 0.33333333333333 0.66666666666667 0.16694613708371 132.905 > 1 4 Cs 0.83333333333333 0.66666666666667 0.16694613708371 132.905 > 1 5 Cs 0.33333333333333 0.16666666666667 0.66694613708371 132.905 > 1 6 Cs 0.83333333333333 0.16666666666667 0.66694613708371 132.905 > 1 7 Cs 0.33333333333333 0.66666666666667 0.66694613708371 132.905 > 1 8 Cs 0.83333333333333 0.66666666666667 0.66694613708371 132.905 > 1 9 Cs 0.16666666666667 0.33333333333333 0.33305386291629 132.905 > 2 10 Cs 0.66666666666667 0.33333333333333 0.33305386291629 132.905 > 2 11 Cs 0.16666666666667 0.83333333333333 0.33305386291629 132.905 > 2 12 Cs 0.66666666666667 0.83333333333333 0.33305386291629 132.905 > 2 13 Cs 0.16666666666667 0.33333333333333 0.83305386291629 132.905 > 2 14 Cs 0.66666666666667 0.33333333333333 0.83305386291629 132.905 > 2 15 Cs 0.16666666666667 0.83333333333333 0.83305386291629 132.905 > 2 16 Cs 0.66666666666667 0.83333333333333 0.83305386291629 132.905 > 2 *17 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 > 3 18 Cs 0.50000000000000 0.00000000000000 0.00000000000000 132.905 > 3 19 Cs 0.00000000000000 0.50000000000000 0.00000000000000 132.905 > 3 20 Cs 0.50000000000000 0.50000000000000 0.00000000000000 132.905 > 3 21 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 > 3 22 Cs 0.50000000000000 0.00000000000000 0.50000000000000 132.905 > 3 23 Cs 0.00000000000000 0.50000000000000 0.50000000000000 132.905 > 3 24 Cs 0.50000000000000 0.50000000000000 0.50000000000000 132.905 > 3 *25 Sb 0.33333333333333 0.16666666666667 0.40612945450039 121.760 > 4 26 Sb 0.83333333333333 0.16666666666667 0.40612945450039 121.760 > 4 27 Sb 0.33333333333333 0.66666666666667 0.40612945450039 121.760 > 4 28 Sb 0.83333333333333 0.66666666666667 0.40612945450039 121.760 > 4 29 Sb 0.33333333333333 0.16666666666667 0.90612945450039 121.760 > 4 30 Sb 0.83333333333333 0.16666666666667 0.90612945450039 121.760 > 4 31 Sb 0.33333333333333 0.66666666666667 0.90612945450039 121.760 > 4 32 Sb 0.83333333333333 0.66666666666667 0.90612945450039 121.760 > 4 33 Sb 0.16666666666667 0.33333333333333 0.09387054549961 121.760 > 5 34 Sb 0.66666666666667 0.33333333333333 0.09387054549961 121.760 > 5 35 Sb 0.16666666666667 0.83333333333333 0.09387054549961 121.760 > 5 36 Sb 0.66666666666667 0.83333333333333 0.09387054549961 121.760 > 5 37 Sb 0.16666666666667 0.33333333333333 0.59387054549961 121.760 > 5 38 Sb 0.66666666666667 0.33333333333333 0.59387054549961 121.760 > 5 39 Sb 0.16666666666667 0.83333333333333 0.59387054549961 121.760 > 5 40 Sb 0.66666666666667 0.83333333333333 0.59387054549961 121.760 > 5 *41 Br 0.33145192877405 0.41572596438702 0.16916106007549 79.904 > 6 42 Br 0.83145192877405 0.41572596438702 0.16916106007549 79.904 > 6 43 Br 0.33145192877405 0.91572596438702 0.16916106007549 79.904 > 6 44 Br 0.83145192877405 0.91572596438702 0.16916106007549 79.904 > 6 45 Br 0.33145192877405 0.41572596438702 0.66916106007549 79.904 > 6 46 Br 0.83145192877405 0.41572596438702 0.66916106007549 79.904 > 6 47 Br 0.33145192877405 0.91572596438702 0.66916106007549 79.904 > 6 48 Br 0.83145192877405 0.91572596438702 0.66916106007549 79.904 > 6 49 Br 0.41572596438702 0.33145192877405 0.33083893992451 79.904 > 7 50 Br 0.91572596438702 0.33145192877405 0.33083893992451 79.904 > 7 51 Br 0.41572596438702 0.83145192877405 0.33083893992451 79.904 > 7 52 Br 0.91572596438702 0.83145192877405 0.33083893992451 79.904 > 7 53 Br 0.41572596438702 0.33145192877405 0.83083893992451 79.904 > 7 54 Br 0.91572596438702 0.33145192877405 0.83083893992451 79.904 > 7 55 Br 0.41572596438702 0.83145192877405 0.83083893992451 79.904 > 7 56 Br 0.91572596438702 0.83145192877405 0.83083893992451 79.904 > 7 57 Br 0.08427403561298 0.41572596438702 0.16916106007549 79.904 > 8 58 Br 0.58427403561298 0.41572596438702 0.16916106007549 79.904 > 8 59 Br 0.08427403561298 0.91572596438702 0.16916106007549 79.904 > 8 60 Br 0.58427403561298 0.91572596438702 0.16916106007549 79.904 > 8 61 Br 0.08427403561298 0.41572596438702 0.66916106007549 79.904 > 8 62 Br 0.58427403561298 0.41572596438702 0.66916106007549 79.904 > 8 63 Br 0.08427403561298 0.91572596438702 0.66916106007549 79.904 > 8 64 Br 0.58427403561298 0.91572596438702 0.66916106007549 79.904 > 8 *65 Br 0.25000000000000 0.25000000000000 0.00000000000000 79.904 > 9 66 Br 0.75000000000000 0.25000000000000 0.00000000000000 79.904 > 9 67 Br 0.25000000000000 0.75000000000000 0.00000000000000 79.904 > 9 68 Br 0.75000000000000 0.75000000000000 0.00000000000000 79.904 > 9 69 Br 0.25000000000000 0.25000000000000 0.50000000000000 79.904 > 9 70 Br 0.75000000000000 0.25000000000000 0.50000000000000 79.904 > 9 71 Br 0.25000000000000 0.75000000000000 0.50000000000000 79.904 > 9 72 Br 0.75000000000000 0.75000000000000 0.50000000000000 79.904 > 9 73 Br 0.41572596438702 0.08427403561298 0.33083893992451 79.904 > 10 74 Br 0.91572596438702 0.08427403561298 0.33083893992451 79.904 > 10 75 Br 0.41572596438702 0.58427403561298 0.33083893992451 79.904 > 10 76 Br 0.91572596438702 0.58427403561298 0.33083893992451 79.904 > 10 77 Br 0.41572596438702 0.08427403561298 0.83083893992451 79.904 > 10 78 Br 0.91572596438702 0.08427403561298 0.83083893992451 79.904 > 10 79 Br 0.41572596438702 0.58427403561298 0.83083893992451 79.904 > 10 80 Br 0.91572596438702 0.58427403561298 0.83083893992451 79.904 > 10 81 Br 0.16854807122595 0.08427403561298 0.33083893992451 79.904 > 11 82 Br 0.66854807122595 0.08427403561298 0.33083893992451 79.904 > 11 83 Br 0.16854807122595 0.58427403561298 0.33083893992451 79.904 > 11 84 Br 0.66854807122595 0.58427403561298 0.33083893992451 79.904 > 11 85 Br 0.16854807122595 0.08427403561298 0.83083893992451 79.904 > 11 86 Br 0.66854807122595 0.08427403561298 0.83083893992451 79.904 > 11 87 Br 0.16854807122595 0.58427403561298 0.83083893992451 79.904 > 11 88 Br 0.66854807122595 0.58427403561298 0.83083893992451 79.904 > 11 89 Br 0.08427403561298 0.16854807122595 0.16916106007549 79.904 > 12 90 Br 0.58427403561298 0.16854807122595 0.16916106007549 79.904 > 12 91 Br 0.08427403561298 0.66854807122595 0.16916106007549 79.904 > 12 92 Br 0.58427403561298 0.66854807122595 0.16916106007549 79.904 > 12 93 Br 0.08427403561298 0.16854807122595 0.66916106007549 79.904 > 12 94 Br 0.58427403561298 0.16854807122595 0.66916106007549 79.904 > 12 95 Br 0.08427403561298 0.66854807122595 0.66916106007549 79.904 > 12 96 Br 0.58427403561298 0.66854807122595 0.66916106007549 79.904 > 12 97 Br 0.25000000000000 0.00000000000000 0.00000000000000 79.904 > 13 98 Br 0.75000000000000 0.00000000000000 0.00000000000000 79.904 > 13 99 Br 0.25000000000000 0.50000000000000 0.00000000000000 79.904 > 13 100 Br 0.75000000000000 0.50000000000000 0.00000000000000 79.904 > 13 101 Br 0.25000000000000 0.00000000000000 0.50000000000000 79.904 > 13 102 Br 0.75000000000000 0.00000000000000 0.50000000000000 79.904 > 13 103 Br 0.25000000000000 0.50000000000000 0.50000000000000 79.904 > 13 104 Br 0.75000000000000 0.50000000000000 0.50000000000000 79.904 > 13 105 Br 0.00000000000000 0.25000000000000 0.00000000000000 79.904 > 14 106 Br 0.50000000000000 0.25000000000000 0.00000000000000 79.904 > 14 107 Br 0.00000000000000 0.75000000000000 0.00000000000000 79.904 > 14 108 Br 0.50000000000000 0.75000000000000 0.00000000000000 79.904 > 14 109 Br 0.00000000000000 0.25000000000000 0.50000000000000 79.904 > 14 110 Br 0.50000000000000 0.25000000000000 0.50000000000000 79.904 > 14 111 Br 0.00000000000000 0.75000000000000 0.50000000000000 79.904 > 14 112 Br 0.50000000000000 0.75000000000000 0.50000000000000 79.904 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.6591477 0.0000000 0.0000000 -0.0000000 4.6591477 0.0000000 0.0000000 0.0000000 4.6378897 -------------------------- Born effective charges -------------------------- 1 Cs 1.2538742 0.0000000 0.0000000 -0.0000000 1.2538742 0.0000000 0.0000000 0.0000000 1.5998232 2 Cs 1.2538742 0.0000000 0.0000000 -0.0000000 1.2538742 0.0000000 0.0000000 0.0000000 1.5998232 3 Cs 1.5232091 0.0000000 0.0000000 -0.0000000 1.5232091 0.0000000 0.0000000 0.0000000 0.8875542 4 Sb 4.5806123 0.0000000 0.0000000 -0.0000000 4.5806123 0.0000000 0.0000000 0.0000000 4.4532667 5 Sb 4.5806123 0.0000000 0.0000000 -0.0000000 4.5806123 0.0000000 0.0000000 0.0000000 4.4532667 6 Br -1.7583509 -0.6863839 -0.8808534 -0.6863839 -0.9657830 -0.5085609 -1.0320715 -0.5958668 -1.3544795 7 Br -0.5694990 0.0000000 -0.0000000 0.0000000 -2.1546348 1.0171219 0.0000000 1.1917335 -1.3544795 8 Br -1.7583509 0.6863839 0.8808534 0.6863839 -0.9657830 -0.5085609 1.0320715 -0.5958668 -1.3544795 9 Br -2.1796903 0.8771628 1.5746509 0.8771628 -1.1668300 -0.9091251 1.0134419 -0.5851109 -1.6222855 10 Br -1.7583509 0.6863839 0.8808534 0.6863839 -0.9657830 -0.5085609 1.0320715 -0.5958668 -1.3544795 11 Br -1.7583509 -0.6863839 -0.8808534 -0.6863839 -0.9657830 -0.5085609 -1.0320715 -0.5958668 -1.3544795 12 Br -0.5694990 0.0000000 -0.0000000 0.0000000 -2.1546348 1.0171219 0.0000000 1.1917335 -1.3544795 13 Br -0.6603999 0.0000000 -0.0000000 -0.0000000 -2.6861205 1.8182502 0.0000000 1.1702219 -1.6222855 14 Br -2.1796903 -0.8771628 -1.5746509 -0.8771628 -1.1668300 -0.9091251 -1.0134419 -0.5851109 -1.6222855 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 7476/7476 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 704 Number of blocks in projector: 448 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: 316 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 258 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 130 Use standard eigh solver. Tree of FC basis block matrices: - (704, 688), data: False |-- (130, 125), data: True |-- (258, 254), data: True |-- (316, 309), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.011 Solver_block: 100 / 160 - Time: 0.607 Solver_block: 160 / 160 - Time: 0.398 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.024 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 336/336 Permutation basis: 7476/7476 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 704 Number of blocks in projector: 448 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: 316 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 258 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 130 Use standard eigh solver. Tree of FC basis block matrices: - (704, 688), data: False |-- (130, 125), data: True |-- (258, 254), data: True |-- (316, 309), 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 19:52:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:52:27]------------------------- 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): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.843815308293903 0.000000000000000 0.000000000000000 b -3.921907654146951 6.792943319575787 0.000000000000000 c 0.000000000000000 0.000000000000000 9.651089290000000 Atomic positions (fractional): 1 Cs 0.66666666666667 0.33333333333333 0.33389227416742 132.905 2 Cs 0.33333333333333 0.66666666666667 0.66610772583258 132.905 3 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 4 Sb 0.66666666666667 0.33333333333333 0.81225890900079 121.760 5 Sb 0.33333333333333 0.66666666666667 0.18774109099921 121.760 6 Br 0.66290385754810 0.83145192877405 0.33832212015097 79.904 7 Br 0.83145192877405 0.66290385754810 0.66167787984903 79.904 8 Br 0.16854807122595 0.83145192877405 0.33832212015097 79.904 9 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 10 Br 0.83145192877405 0.16854807122595 0.66167787984903 79.904 11 Br 0.33709614245190 0.16854807122595 0.66167787984903 79.904 12 Br 0.16854807122595 0.33709614245190 0.33832212015097 79.904 13 Br 0.50000000000000 0.00000000000000 0.00000000000000 79.904 14 Br 0.00000000000000 0.50000000000000 0.00000000000000 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.687630616587805 0.000000000000000 0.000000000000000 b -7.843815308293902 13.585886639151575 0.000000000000000 c 0.000000000000000 0.000000000000000 19.302178580000000 Atomic positions (fractional): 1 Cs 0.33333333333333 0.16666666666667 0.16694613708371 132.905 > 1 2 Cs 0.83333333333333 0.16666666666667 0.16694613708371 132.905 > 1 3 Cs 0.33333333333333 0.66666666666667 0.16694613708371 132.905 > 1 4 Cs 0.83333333333333 0.66666666666667 0.16694613708371 132.905 > 1 5 Cs 0.33333333333333 0.16666666666667 0.66694613708371 132.905 > 1 6 Cs 0.83333333333333 0.16666666666667 0.66694613708371 132.905 > 1 7 Cs 0.33333333333333 0.66666666666667 0.66694613708371 132.905 > 1 8 Cs 0.83333333333333 0.66666666666667 0.66694613708371 132.905 > 1 9 Cs 0.16666666666667 0.33333333333333 0.33305386291629 132.905 > 9 10 Cs 0.66666666666667 0.33333333333333 0.33305386291629 132.905 > 9 11 Cs 0.16666666666667 0.83333333333333 0.33305386291629 132.905 > 9 12 Cs 0.66666666666667 0.83333333333333 0.33305386291629 132.905 > 9 13 Cs 0.16666666666667 0.33333333333333 0.83305386291629 132.905 > 9 14 Cs 0.66666666666667 0.33333333333333 0.83305386291629 132.905 > 9 15 Cs 0.16666666666667 0.83333333333333 0.83305386291629 132.905 > 9 16 Cs 0.66666666666667 0.83333333333333 0.83305386291629 132.905 > 9 17 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 > 17 18 Cs 0.50000000000000 0.00000000000000 0.00000000000000 132.905 > 17 19 Cs 0.00000000000000 0.50000000000000 0.00000000000000 132.905 > 17 20 Cs 0.50000000000000 0.50000000000000 0.00000000000000 132.905 > 17 21 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 > 17 22 Cs 0.50000000000000 0.00000000000000 0.50000000000000 132.905 > 17 23 Cs 0.00000000000000 0.50000000000000 0.50000000000000 132.905 > 17 24 Cs 0.50000000000000 0.50000000000000 0.50000000000000 132.905 > 17 25 Sb 0.33333333333333 0.16666666666667 0.40612945450039 121.760 > 25 26 Sb 0.83333333333333 0.16666666666667 0.40612945450039 121.760 > 25 27 Sb 0.33333333333333 0.66666666666667 0.40612945450039 121.760 > 25 28 Sb 0.83333333333333 0.66666666666667 0.40612945450039 121.760 > 25 29 Sb 0.33333333333333 0.16666666666667 0.90612945450039 121.760 > 25 30 Sb 0.83333333333333 0.16666666666667 0.90612945450039 121.760 > 25 31 Sb 0.33333333333333 0.66666666666667 0.90612945450039 121.760 > 25 32 Sb 0.83333333333333 0.66666666666667 0.90612945450039 121.760 > 25 33 Sb 0.16666666666667 0.33333333333333 0.09387054549961 121.760 > 33 34 Sb 0.66666666666667 0.33333333333333 0.09387054549961 121.760 > 33 35 Sb 0.16666666666667 0.83333333333333 0.09387054549961 121.760 > 33 36 Sb 0.66666666666667 0.83333333333333 0.09387054549961 121.760 > 33 37 Sb 0.16666666666667 0.33333333333333 0.59387054549961 121.760 > 33 38 Sb 0.66666666666667 0.33333333333333 0.59387054549961 121.760 > 33 39 Sb 0.16666666666667 0.83333333333333 0.59387054549961 121.760 > 33 40 Sb 0.66666666666667 0.83333333333333 0.59387054549961 121.760 > 33 41 Br 0.33145192877405 0.41572596438702 0.16916106007549 79.904 > 41 42 Br 0.83145192877405 0.41572596438702 0.16916106007549 79.904 > 41 43 Br 0.33145192877405 0.91572596438702 0.16916106007549 79.904 > 41 44 Br 0.83145192877405 0.91572596438702 0.16916106007549 79.904 > 41 45 Br 0.33145192877405 0.41572596438702 0.66916106007549 79.904 > 41 46 Br 0.83145192877405 0.41572596438702 0.66916106007549 79.904 > 41 47 Br 0.33145192877405 0.91572596438702 0.66916106007549 79.904 > 41 48 Br 0.83145192877405 0.91572596438702 0.66916106007549 79.904 > 41 49 Br 0.41572596438702 0.33145192877405 0.33083893992451 79.904 > 49 50 Br 0.91572596438702 0.33145192877405 0.33083893992451 79.904 > 49 51 Br 0.41572596438702 0.83145192877405 0.33083893992451 79.904 > 49 52 Br 0.91572596438702 0.83145192877405 0.33083893992451 79.904 > 49 53 Br 0.41572596438702 0.33145192877405 0.83083893992451 79.904 > 49 54 Br 0.91572596438702 0.33145192877405 0.83083893992451 79.904 > 49 55 Br 0.41572596438702 0.83145192877405 0.83083893992451 79.904 > 49 56 Br 0.91572596438702 0.83145192877405 0.83083893992451 79.904 > 49 57 Br 0.08427403561298 0.41572596438702 0.16916106007549 79.904 > 57 58 Br 0.58427403561298 0.41572596438702 0.16916106007549 79.904 > 57 59 Br 0.08427403561298 0.91572596438702 0.16916106007549 79.904 > 57 60 Br 0.58427403561298 0.91572596438702 0.16916106007549 79.904 > 57 61 Br 0.08427403561298 0.41572596438702 0.66916106007549 79.904 > 57 62 Br 0.58427403561298 0.41572596438702 0.66916106007549 79.904 > 57 63 Br 0.08427403561298 0.91572596438702 0.66916106007549 79.904 > 57 64 Br 0.58427403561298 0.91572596438702 0.66916106007549 79.904 > 57 65 Br 0.25000000000000 0.25000000000000 0.00000000000000 79.904 > 65 66 Br 0.75000000000000 0.25000000000000 0.00000000000000 79.904 > 65 67 Br 0.25000000000000 0.75000000000000 0.00000000000000 79.904 > 65 68 Br 0.75000000000000 0.75000000000000 0.00000000000000 79.904 > 65 69 Br 0.25000000000000 0.25000000000000 0.50000000000000 79.904 > 65 70 Br 0.75000000000000 0.25000000000000 0.50000000000000 79.904 > 65 71 Br 0.25000000000000 0.75000000000000 0.50000000000000 79.904 > 65 72 Br 0.75000000000000 0.75000000000000 0.50000000000000 79.904 > 65 73 Br 0.41572596438702 0.08427403561298 0.33083893992451 79.904 > 73 74 Br 0.91572596438702 0.08427403561298 0.33083893992451 79.904 > 73 75 Br 0.41572596438702 0.58427403561298 0.33083893992451 79.904 > 73 76 Br 0.91572596438702 0.58427403561298 0.33083893992451 79.904 > 73 77 Br 0.41572596438702 0.08427403561298 0.83083893992451 79.904 > 73 78 Br 0.91572596438702 0.08427403561298 0.83083893992451 79.904 > 73 79 Br 0.41572596438702 0.58427403561298 0.83083893992451 79.904 > 73 80 Br 0.91572596438702 0.58427403561298 0.83083893992451 79.904 > 73 81 Br 0.16854807122595 0.08427403561298 0.33083893992451 79.904 > 81 82 Br 0.66854807122595 0.08427403561298 0.33083893992451 79.904 > 81 83 Br 0.16854807122595 0.58427403561298 0.33083893992451 79.904 > 81 84 Br 0.66854807122595 0.58427403561298 0.33083893992451 79.904 > 81 85 Br 0.16854807122595 0.08427403561298 0.83083893992451 79.904 > 81 86 Br 0.66854807122595 0.08427403561298 0.83083893992451 79.904 > 81 87 Br 0.16854807122595 0.58427403561298 0.83083893992451 79.904 > 81 88 Br 0.66854807122595 0.58427403561298 0.83083893992451 79.904 > 81 89 Br 0.08427403561298 0.16854807122595 0.16916106007549 79.904 > 89 90 Br 0.58427403561298 0.16854807122595 0.16916106007549 79.904 > 89 91 Br 0.08427403561298 0.66854807122595 0.16916106007549 79.904 > 89 92 Br 0.58427403561298 0.66854807122595 0.16916106007549 79.904 > 89 93 Br 0.08427403561298 0.16854807122595 0.66916106007549 79.904 > 89 94 Br 0.58427403561298 0.16854807122595 0.66916106007549 79.904 > 89 95 Br 0.08427403561298 0.66854807122595 0.66916106007549 79.904 > 89 96 Br 0.58427403561298 0.66854807122595 0.66916106007549 79.904 > 89 97 Br 0.25000000000000 0.00000000000000 0.00000000000000 79.904 > 97 98 Br 0.75000000000000 0.00000000000000 0.00000000000000 79.904 > 97 99 Br 0.25000000000000 0.50000000000000 0.00000000000000 79.904 > 97 100 Br 0.75000000000000 0.50000000000000 0.00000000000000 79.904 > 97 101 Br 0.25000000000000 0.00000000000000 0.50000000000000 79.904 > 97 102 Br 0.75000000000000 0.00000000000000 0.50000000000000 79.904 > 97 103 Br 0.25000000000000 0.50000000000000 0.50000000000000 79.904 > 97 104 Br 0.75000000000000 0.50000000000000 0.50000000000000 79.904 > 97 105 Br 0.00000000000000 0.25000000000000 0.00000000000000 79.904 > 105 106 Br 0.50000000000000 0.25000000000000 0.00000000000000 79.904 > 105 107 Br 0.00000000000000 0.75000000000000 0.00000000000000 79.904 > 105 108 Br 0.50000000000000 0.75000000000000 0.00000000000000 79.904 > 105 109 Br 0.00000000000000 0.25000000000000 0.50000000000000 79.904 > 105 110 Br 0.50000000000000 0.25000000000000 0.50000000000000 79.904 > 105 111 Br 0.00000000000000 0.75000000000000 0.50000000000000 79.904 > 105 112 Br 0.50000000000000 0.75000000000000 0.50000000000000 79.904 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.6591477 0.0000000 0.0000000 -0.0000000 4.6591477 0.0000000 0.0000000 0.0000000 4.6378897 -------------------------- Born effective charges -------------------------- 1 Cs 1.2538742 0.0000000 0.0000000 -0.0000000 1.2538742 0.0000000 0.0000000 0.0000000 1.5998232 2 Cs 1.2538742 0.0000000 0.0000000 -0.0000000 1.2538742 0.0000000 0.0000000 0.0000000 1.5998232 3 Cs 1.5232091 0.0000000 0.0000000 -0.0000000 1.5232091 0.0000000 0.0000000 0.0000000 0.8875542 4 Sb 4.5806123 0.0000000 0.0000000 -0.0000000 4.5806123 0.0000000 0.0000000 0.0000000 4.4532667 5 Sb 4.5806123 0.0000000 0.0000000 -0.0000000 4.5806123 0.0000000 0.0000000 0.0000000 4.4532667 6 Br -1.7583509 -0.6863839 -0.8808534 -0.6863839 -0.9657830 -0.5085609 -1.0320715 -0.5958668 -1.3544795 7 Br -0.5694990 0.0000000 -0.0000000 0.0000000 -2.1546348 1.0171219 0.0000000 1.1917335 -1.3544795 8 Br -1.7583509 0.6863839 0.8808534 0.6863839 -0.9657830 -0.5085609 1.0320715 -0.5958668 -1.3544795 9 Br -2.1796903 0.8771628 1.5746509 0.8771628 -1.1668300 -0.9091251 1.0134419 -0.5851109 -1.6222855 10 Br -1.7583509 0.6863839 0.8808534 0.6863839 -0.9657830 -0.5085609 1.0320715 -0.5958668 -1.3544795 11 Br -1.7583509 -0.6863839 -0.8808534 -0.6863839 -0.9657830 -0.5085609 -1.0320715 -0.5958668 -1.3544795 12 Br -0.5694990 0.0000000 -0.0000000 0.0000000 -2.1546348 1.0171219 0.0000000 1.1917335 -1.3544795 13 Br -0.6603999 0.0000000 -0.0000000 -0.0000000 -2.6861205 1.8182502 0.0000000 1.1702219 -1.6222855 14 Br -2.1796903 -0.8771628 -1.5746509 -0.8771628 -1.1668300 -0.9091251 -1.0134419 -0.5851109 -1.6222855 ---------------------------------------------------------------------------- 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[ 17, 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[ 25, 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[ 41, 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: 0.00000060 (zzz) 0.00000060 (zzz) 0.00000060 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000012 (yz) 0.00000012 (yz) 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 19:52:39]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 19:52:39]------------------------- 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): [2 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P-3m1 (164) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.843815308293903 0.000000000000000 0.000000000000000 b -3.921907654146951 6.792943319575787 0.000000000000000 c 0.000000000000000 0.000000000000000 9.651089290000000 Atomic positions (fractional): 1 Cs 0.66666666666667 0.33333333333333 0.33389227416742 132.905 2 Cs 0.33333333333333 0.66666666666667 0.66610772583258 132.905 3 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 4 Sb 0.66666666666667 0.33333333333333 0.81225890900079 121.760 5 Sb 0.33333333333333 0.66666666666667 0.18774109099921 121.760 6 Br 0.66290385754810 0.83145192877405 0.33832212015097 79.904 7 Br 0.83145192877405 0.66290385754810 0.66167787984903 79.904 8 Br 0.16854807122595 0.83145192877405 0.33832212015097 79.904 9 Br 0.50000000000000 0.50000000000000 0.00000000000000 79.904 10 Br 0.83145192877405 0.16854807122595 0.66167787984903 79.904 11 Br 0.33709614245190 0.16854807122595 0.66167787984903 79.904 12 Br 0.16854807122595 0.33709614245190 0.33832212015097 79.904 13 Br 0.50000000000000 0.00000000000000 0.00000000000000 79.904 14 Br 0.00000000000000 0.50000000000000 0.00000000000000 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.687630616587805 0.000000000000000 0.000000000000000 b -7.843815308293902 13.585886639151575 0.000000000000000 c 0.000000000000000 0.000000000000000 19.302178580000000 Atomic positions (fractional): 1 Cs 0.33333333333333 0.16666666666667 0.16694613708371 132.905 > 1 2 Cs 0.83333333333333 0.16666666666667 0.16694613708371 132.905 > 1 3 Cs 0.33333333333333 0.66666666666667 0.16694613708371 132.905 > 1 4 Cs 0.83333333333333 0.66666666666667 0.16694613708371 132.905 > 1 5 Cs 0.33333333333333 0.16666666666667 0.66694613708371 132.905 > 1 6 Cs 0.83333333333333 0.16666666666667 0.66694613708371 132.905 > 1 7 Cs 0.33333333333333 0.66666666666667 0.66694613708371 132.905 > 1 8 Cs 0.83333333333333 0.66666666666667 0.66694613708371 132.905 > 1 9 Cs 0.16666666666667 0.33333333333333 0.33305386291629 132.905 > 9 10 Cs 0.66666666666667 0.33333333333333 0.33305386291629 132.905 > 9 11 Cs 0.16666666666667 0.83333333333333 0.33305386291629 132.905 > 9 12 Cs 0.66666666666667 0.83333333333333 0.33305386291629 132.905 > 9 13 Cs 0.16666666666667 0.33333333333333 0.83305386291629 132.905 > 9 14 Cs 0.66666666666667 0.33333333333333 0.83305386291629 132.905 > 9 15 Cs 0.16666666666667 0.83333333333333 0.83305386291629 132.905 > 9 16 Cs 0.66666666666667 0.83333333333333 0.83305386291629 132.905 > 9 17 Cs 0.00000000000000 0.00000000000000 0.00000000000000 132.905 > 17 18 Cs 0.50000000000000 0.00000000000000 0.00000000000000 132.905 > 17 19 Cs 0.00000000000000 0.50000000000000 0.00000000000000 132.905 > 17 20 Cs 0.50000000000000 0.50000000000000 0.00000000000000 132.905 > 17 21 Cs 0.00000000000000 0.00000000000000 0.50000000000000 132.905 > 17 22 Cs 0.50000000000000 0.00000000000000 0.50000000000000 132.905 > 17 23 Cs 0.00000000000000 0.50000000000000 0.50000000000000 132.905 > 17 24 Cs 0.50000000000000 0.50000000000000 0.50000000000000 132.905 > 17 25 Sb 0.33333333333333 0.16666666666667 0.40612945450039 121.760 > 25 26 Sb 0.83333333333333 0.16666666666667 0.40612945450039 121.760 > 25 27 Sb 0.33333333333333 0.66666666666667 0.40612945450039 121.760 > 25 28 Sb 0.83333333333333 0.66666666666667 0.40612945450039 121.760 > 25 29 Sb 0.33333333333333 0.16666666666667 0.90612945450039 121.760 > 25 30 Sb 0.83333333333333 0.16666666666667 0.90612945450039 121.760 > 25 31 Sb 0.33333333333333 0.66666666666667 0.90612945450039 121.760 > 25 32 Sb 0.83333333333333 0.66666666666667 0.90612945450039 121.760 > 25 33 Sb 0.16666666666667 0.33333333333333 0.09387054549961 121.760 > 33 34 Sb 0.66666666666667 0.33333333333333 0.09387054549961 121.760 > 33 35 Sb 0.16666666666667 0.83333333333333 0.09387054549961 121.760 > 33 36 Sb 0.66666666666667 0.83333333333333 0.09387054549961 121.760 > 33 37 Sb 0.16666666666667 0.33333333333333 0.59387054549961 121.760 > 33 38 Sb 0.66666666666667 0.33333333333333 0.59387054549961 121.760 > 33 39 Sb 0.16666666666667 0.83333333333333 0.59387054549961 121.760 > 33 40 Sb 0.66666666666667 0.83333333333333 0.59387054549961 121.760 > 33 41 Br 0.33145192877405 0.41572596438702 0.16916106007549 79.904 > 41 42 Br 0.83145192877405 0.41572596438702 0.16916106007549 79.904 > 41 43 Br 0.33145192877405 0.91572596438702 0.16916106007549 79.904 > 41 44 Br 0.83145192877405 0.91572596438702 0.16916106007549 79.904 > 41 45 Br 0.33145192877405 0.41572596438702 0.66916106007549 79.904 > 41 46 Br 0.83145192877405 0.41572596438702 0.66916106007549 79.904 > 41 47 Br 0.33145192877405 0.91572596438702 0.66916106007549 79.904 > 41 48 Br 0.83145192877405 0.91572596438702 0.66916106007549 79.904 > 41 49 Br 0.41572596438702 0.33145192877405 0.33083893992451 79.904 > 49 50 Br 0.91572596438702 0.33145192877405 0.33083893992451 79.904 > 49 51 Br 0.41572596438702 0.83145192877405 0.33083893992451 79.904 > 49 52 Br 0.91572596438702 0.83145192877405 0.33083893992451 79.904 > 49 53 Br 0.41572596438702 0.33145192877405 0.83083893992451 79.904 > 49 54 Br 0.91572596438702 0.33145192877405 0.83083893992451 79.904 > 49 55 Br 0.41572596438702 0.83145192877405 0.83083893992451 79.904 > 49 56 Br 0.91572596438702 0.83145192877405 0.83083893992451 79.904 > 49 57 Br 0.08427403561298 0.41572596438702 0.16916106007549 79.904 > 57 58 Br 0.58427403561298 0.41572596438702 0.16916106007549 79.904 > 57 59 Br 0.08427403561298 0.91572596438702 0.16916106007549 79.904 > 57 60 Br 0.58427403561298 0.91572596438702 0.16916106007549 79.904 > 57 61 Br 0.08427403561298 0.41572596438702 0.66916106007549 79.904 > 57 62 Br 0.58427403561298 0.41572596438702 0.66916106007549 79.904 > 57 63 Br 0.08427403561298 0.91572596438702 0.66916106007549 79.904 > 57 64 Br 0.58427403561298 0.91572596438702 0.66916106007549 79.904 > 57 65 Br 0.25000000000000 0.25000000000000 0.00000000000000 79.904 > 65 66 Br 0.75000000000000 0.25000000000000 0.00000000000000 79.904 > 65 67 Br 0.25000000000000 0.75000000000000 0.00000000000000 79.904 > 65 68 Br 0.75000000000000 0.75000000000000 0.00000000000000 79.904 > 65 69 Br 0.25000000000000 0.25000000000000 0.50000000000000 79.904 > 65 70 Br 0.75000000000000 0.25000000000000 0.50000000000000 79.904 > 65 71 Br 0.25000000000000 0.75000000000000 0.50000000000000 79.904 > 65 72 Br 0.75000000000000 0.75000000000000 0.50000000000000 79.904 > 65 73 Br 0.41572596438702 0.08427403561298 0.33083893992451 79.904 > 73 74 Br 0.91572596438702 0.08427403561298 0.33083893992451 79.904 > 73 75 Br 0.41572596438702 0.58427403561298 0.33083893992451 79.904 > 73 76 Br 0.91572596438702 0.58427403561298 0.33083893992451 79.904 > 73 77 Br 0.41572596438702 0.08427403561298 0.83083893992451 79.904 > 73 78 Br 0.91572596438702 0.08427403561298 0.83083893992451 79.904 > 73 79 Br 0.41572596438702 0.58427403561298 0.83083893992451 79.904 > 73 80 Br 0.91572596438702 0.58427403561298 0.83083893992451 79.904 > 73 81 Br 0.16854807122595 0.08427403561298 0.33083893992451 79.904 > 81 82 Br 0.66854807122595 0.08427403561298 0.33083893992451 79.904 > 81 83 Br 0.16854807122595 0.58427403561298 0.33083893992451 79.904 > 81 84 Br 0.66854807122595 0.58427403561298 0.33083893992451 79.904 > 81 85 Br 0.16854807122595 0.08427403561298 0.83083893992451 79.904 > 81 86 Br 0.66854807122595 0.08427403561298 0.83083893992451 79.904 > 81 87 Br 0.16854807122595 0.58427403561298 0.83083893992451 79.904 > 81 88 Br 0.66854807122595 0.58427403561298 0.83083893992451 79.904 > 81 89 Br 0.08427403561298 0.16854807122595 0.16916106007549 79.904 > 89 90 Br 0.58427403561298 0.16854807122595 0.16916106007549 79.904 > 89 91 Br 0.08427403561298 0.66854807122595 0.16916106007549 79.904 > 89 92 Br 0.58427403561298 0.66854807122595 0.16916106007549 79.904 > 89 93 Br 0.08427403561298 0.16854807122595 0.66916106007549 79.904 > 89 94 Br 0.58427403561298 0.16854807122595 0.66916106007549 79.904 > 89 95 Br 0.08427403561298 0.66854807122595 0.66916106007549 79.904 > 89 96 Br 0.58427403561298 0.66854807122595 0.66916106007549 79.904 > 89 97 Br 0.25000000000000 0.00000000000000 0.00000000000000 79.904 > 97 98 Br 0.75000000000000 0.00000000000000 0.00000000000000 79.904 > 97 99 Br 0.25000000000000 0.50000000000000 0.00000000000000 79.904 > 97 100 Br 0.75000000000000 0.50000000000000 0.00000000000000 79.904 > 97 101 Br 0.25000000000000 0.00000000000000 0.50000000000000 79.904 > 97 102 Br 0.75000000000000 0.00000000000000 0.50000000000000 79.904 > 97 103 Br 0.25000000000000 0.50000000000000 0.50000000000000 79.904 > 97 104 Br 0.75000000000000 0.50000000000000 0.50000000000000 79.904 > 97 105 Br 0.00000000000000 0.25000000000000 0.00000000000000 79.904 > 105 106 Br 0.50000000000000 0.25000000000000 0.00000000000000 79.904 > 105 107 Br 0.00000000000000 0.75000000000000 0.00000000000000 79.904 > 105 108 Br 0.50000000000000 0.75000000000000 0.00000000000000 79.904 > 105 109 Br 0.00000000000000 0.25000000000000 0.50000000000000 79.904 > 105 110 Br 0.50000000000000 0.25000000000000 0.50000000000000 79.904 > 105 111 Br 0.00000000000000 0.75000000000000 0.50000000000000 79.904 > 105 112 Br 0.50000000000000 0.75000000000000 0.50000000000000 79.904 > 105 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.6591477 0.0000000 0.0000000 -0.0000000 4.6591477 0.0000000 0.0000000 0.0000000 4.6378897 -------------------------- Born effective charges -------------------------- 1 Cs 1.2538742 0.0000000 0.0000000 -0.0000000 1.2538742 0.0000000 0.0000000 0.0000000 1.5998232 2 Cs 1.2538742 0.0000000 0.0000000 -0.0000000 1.2538742 0.0000000 0.0000000 0.0000000 1.5998232 3 Cs 1.5232091 0.0000000 0.0000000 -0.0000000 1.5232091 0.0000000 0.0000000 0.0000000 0.8875542 4 Sb 4.5806123 0.0000000 0.0000000 -0.0000000 4.5806123 0.0000000 0.0000000 0.0000000 4.4532667 5 Sb 4.5806123 0.0000000 0.0000000 -0.0000000 4.5806123 0.0000000 0.0000000 0.0000000 4.4532667 6 Br -1.7583509 -0.6863839 -0.8808534 -0.6863839 -0.9657830 -0.5085609 -1.0320715 -0.5958668 -1.3544795 7 Br -0.5694990 0.0000000 -0.0000000 0.0000000 -2.1546348 1.0171219 0.0000000 1.1917335 -1.3544795 8 Br -1.7583509 0.6863839 0.8808534 0.6863839 -0.9657830 -0.5085609 1.0320715 -0.5958668 -1.3544795 9 Br -2.1796903 0.8771628 1.5746509 0.8771628 -1.1668300 -0.9091251 1.0134419 -0.5851109 -1.6222855 10 Br -1.7583509 0.6863839 0.8808534 0.6863839 -0.9657830 -0.5085609 1.0320715 -0.5958668 -1.3544795 11 Br -1.7583509 -0.6863839 -0.8808534 -0.6863839 -0.9657830 -0.5085609 -1.0320715 -0.5958668 -1.3544795 12 Br -0.5694990 0.0000000 -0.0000000 0.0000000 -2.1546348 1.0171219 0.0000000 1.1917335 -1.3544795 13 Br -0.6603999 0.0000000 -0.0000000 -0.0000000 -2.6861205 1.8182502 0.0000000 1.1702219 -1.6222855 14 Br -2.1796903 -0.8771628 -1.5746509 -0.8771628 -1.1668300 -0.9091251 -1.0134419 -0.5851109 -1.6222855 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000060 (zzz) 0.00000060 (zzz) 0.00000060 (zzz) 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 ... [ 7 7 5 ] 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: 0.52, Number of G-points: 293, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/32) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 32 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 0.527 ( 0.000 0.000 0.000) 0.000 0.527 ( 0.000 0.000 0.000) 0.000 0.556 ( 0.000 0.000 0.000) 0.000 0.646 ( 0.000 0.000 0.000) 0.000 0.743 ( 0.000 0.000 0.000) 0.000 0.743 ( 0.000 0.000 0.000) 0.000 0.825 ( 0.000 0.000 0.000) 0.000 0.825 ( 0.000 0.000 0.000) 0.000 0.912 ( 0.000 0.000 0.000) 0.000 0.912 ( 0.000 0.000 0.000) 0.000 0.920 ( 0.000 0.000 0.000) 0.000 0.920 ( 0.000 0.000 0.000) 0.000 0.987 ( 0.000 0.000 0.000) 0.000 1.000 ( 0.000 0.000 0.000) 0.000 1.063 ( 0.000 0.000 0.000) 0.000 1.397 ( 0.000 0.000 0.000) 0.000 1.405 ( 0.000 0.000 0.000) 0.000 1.405 ( 0.000 0.000 0.000) 0.000 1.863 ( 0.000 0.000 0.000) 0.000 1.957 ( 0.000 0.000 0.000) 0.000 1.957 ( 0.000 0.000 0.000) 0.000 2.002 ( 0.000 0.000 0.000) 0.000 2.019 ( 0.000 0.000 0.000) 0.000 2.019 ( 0.000 0.000 0.000) 0.000 2.127 ( 0.000 0.000 0.000) 0.000 2.127 ( 0.000 0.000 0.000) 0.000 2.238 ( 0.000 0.000 0.000) 0.000 2.639 ( 0.000 0.000 0.000) 0.000 2.639 ( 0.000 0.000 0.000) 0.000 3.108 ( 0.000 0.000 0.000) 0.000 3.906 ( 0.000 0.000 0.000) 0.000 3.906 ( 0.000 0.000 0.000) 0.000 4.573 ( 0.000 0.000 0.000) 0.000 5.165 ( 0.000 0.000 0.000) 0.000 5.165 ( 0.000 0.000 0.000) 0.000 5.213 ( 0.000 0.000 0.000) 0.000 5.412 ( 0.000 0.000 0.000) 0.000 5.412 ( 0.000 0.000 0.000) 0.000 6.209 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/32) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.151 ( 6.052 3.494 -1.551) 7.159 0.259 ( 10.028 5.790 -6.115) 13.095 0.402 ( 14.565 8.409 4.175) 17.329 0.505 ( -2.099 -1.212 3.509) 4.265 0.608 ( 3.644 2.104 -0.745) 4.273 0.616 ( 6.122 3.535 -0.835) 7.119 0.645 ( 0.095 0.055 -0.715) 0.724 0.766 ( 2.098 1.211 -0.303) 2.441 0.772 ( 1.892 1.092 -0.537) 2.249 0.831 ( 0.283 0.163 0.330) 0.464 0.858 ( 1.396 0.806 -3.164) 3.551 0.899 ( 0.061 0.035 0.981) 0.984 0.942 ( 2.560 1.478 3.142) 4.314 0.956 ( 2.456 1.418 -3.789) 4.733 0.981 ( -0.439 -0.253 0.148) 0.528 1.046 ( 3.037 1.753 -0.200) 3.512 1.078 ( 1.303 0.753 -2.033) 2.529 1.198 ( 0.267 0.154 3.573) 3.586 1.402 ( 0.126 0.072 1.178) 1.187 1.416 ( 1.191 0.688 -0.065) 1.377 1.430 ( 1.062 0.613 -1.082) 1.635 1.805 ( -4.106 -2.370 -1.129) 4.873 1.903 ( -3.305 -1.908 2.311) 4.462 1.903 ( -3.577 -2.065 -1.099) 4.274 1.996 ( -0.994 -0.574 0.145) 1.157 2.036 ( 0.600 0.346 0.992) 1.210 2.063 ( 2.086 1.204 -1.859) 3.043 2.112 ( -1.138 -0.657 1.033) 1.672 2.158 ( 1.688 0.975 -0.410) 1.992 2.241 ( 0.571 0.330 -0.275) 0.714 2.639 ( 0.385 0.222 1.930) 1.981 2.647 ( 0.612 0.353 -1.570) 1.722 3.086 ( -1.731 -0.999 -0.029) 1.999 3.898 ( -0.657 -0.380 0.891) 1.170 4.319 ( -0.533 -0.308 1.319) 1.455 4.532 ( -3.139 -1.812 0.587) 3.672 5.103 ( -4.074 -2.352 6.666) 8.159 5.119 ( -4.738 -2.735 3.501) 6.495 5.461 ( 3.102 1.791 -6.416) 7.348 5.493 ( 3.676 2.123 -13.554) 14.203 6.068 ( -5.007 -2.891 6.516) 8.711 6.188 ( -1.670 -0.964 1.056) 2.198 ======================= Grid point 2 (3/32) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.293 ( 5.550 3.205 -0.704) 6.448 0.444 ( -2.566 -1.482 4.720) 5.573 0.468 ( 6.635 3.831 -2.908) 8.195 0.631 ( 2.565 1.481 -1.600) 3.366 0.658 ( 2.843 1.641 1.496) 3.607 0.661 ( 0.440 0.254 1.021) 1.140 0.755 ( 2.992 1.727 0.724) 3.530 0.819 ( 0.519 0.300 0.668) 0.898 0.855 ( 2.254 1.301 -2.884) 3.885 0.873 ( 4.136 2.388 -5.364) 7.182 0.908 ( 4.611 2.662 -3.374) 6.303 0.912 ( 0.724 0.418 0.026) 0.836 0.984 ( 1.980 1.143 1.446) 2.706 1.033 ( 4.491 2.593 2.765) 5.877 1.038 ( 4.012 2.316 -1.939) 5.022 1.122 ( 2.878 1.662 1.005) 3.472 1.129 ( 2.892 1.670 -4.817) 5.861 1.226 ( 2.526 1.458 7.589) 8.131 1.408 ( 0.613 0.354 2.605) 2.699 1.455 ( 1.769 1.022 -0.510) 2.106 1.457 ( 0.779 0.450 -1.277) 1.562 1.692 ( -4.711 -2.720 -3.955) 6.726 1.800 ( -4.721 -2.726 -1.631) 5.690 1.811 ( -4.072 -2.351 4.173) 6.287 1.929 ( -4.551 -2.628 0.381) 5.269 2.036 ( -0.568 -0.328 0.737) 0.986 2.079 ( -1.363 -0.787 1.496) 2.171 2.107 ( 1.599 0.923 -2.610) 3.197 2.192 ( 0.881 0.509 0.524) 1.145 2.269 ( 1.443 0.833 -0.825) 1.859 2.666 ( 0.888 0.513 -1.903) 2.161 2.680 ( 3.152 1.820 2.732) 4.551 3.027 ( -3.074 -1.775 -0.279) 3.561 3.877 ( -0.959 -0.554 1.250) 1.670 4.299 ( -1.129 -0.652 2.379) 2.713 4.443 ( -3.507 -2.025 0.025) 4.050 5.004 ( -3.569 -2.060 5.635) 6.981 5.056 ( 0.187 0.108 2.901) 2.909 5.515 ( -2.649 -1.529 -15.167) 15.473 5.532 ( 2.471 1.426 -5.415) 6.120 5.933 ( -4.807 -2.775 7.501) 9.331 6.135 ( -2.423 -1.399 1.987) 3.432 ======================= Grid point 3 (4/32) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.393 ( -0.397 -0.229 1.481) 1.550 0.406 ( 2.127 1.228 0.662) 2.544 0.559 ( 1.162 0.671 0.152) 1.350 0.652 ( -0.618 -0.357 0.382) 0.809 0.662 ( 1.224 0.707 -1.754) 2.253 0.709 ( 0.784 0.452 0.210) 0.929 0.803 ( 1.462 0.844 3.472) 3.860 0.825 ( 0.142 0.082 0.221) 0.275 0.842 ( -1.478 -0.853 -5.324) 5.591 0.910 ( -0.060 -0.035 -0.707) 0.710 0.960 ( 0.668 0.386 0.105) 0.779 0.967 ( 2.036 1.175 -2.254) 3.257 1.076 ( 2.419 1.397 3.474) 4.458 1.117 ( 1.019 0.589 -3.649) 3.834 1.121 ( 2.078 1.199 -1.388) 2.771 1.173 ( 1.152 0.665 1.498) 2.003 1.261 ( 7.465 4.310 -1.003) 8.678 1.326 ( 4.887 2.821 4.692) 7.339 1.434 ( -2.955 -1.706 -0.322) 3.427 1.440 ( 1.731 0.999 2.617) 3.293 1.488 ( 0.637 0.368 -0.804) 1.090 1.580 ( -4.783 -2.762 -3.255) 6.411 1.693 ( -3.307 -1.909 -1.389) 4.064 1.740 ( -0.452 -0.261 1.498) 1.586 1.809 ( -4.336 -2.503 0.734) 5.060 2.018 ( -0.599 -0.346 0.354) 0.777 2.055 ( -0.533 -0.308 0.639) 0.887 2.138 ( 0.800 0.462 -1.494) 1.757 2.200 ( -0.057 -0.033 0.681) 0.684 2.296 ( 0.623 0.360 -0.400) 0.823 2.684 ( 0.443 0.256 -0.825) 0.971 2.777 ( 3.913 2.259 1.650) 4.811 2.944 ( -3.336 -1.926 -0.666) 3.909 3.858 ( -0.482 -0.278 0.609) 0.825 4.271 ( -0.851 -0.491 1.441) 1.744 4.384 ( -1.202 -0.694 -0.387) 1.441 4.943 ( -1.330 -0.768 2.079) 2.585 5.130 ( 5.106 2.948 3.630) 6.924 5.374 ( -7.208 -4.161 -7.607) 11.275 5.574 ( 0.887 0.512 -2.016) 2.261 5.867 ( -0.978 -0.565 2.058) 2.347 6.086 ( -1.247 -0.720 0.855) 1.675 ======================= Grid point 8 (5/32) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.230 ( 3.282 5.684 0.000) 6.563 0.433 ( 4.299 7.447 0.000) 8.599 0.553 ( 0.780 1.352 0.000) 1.561 0.565 ( 1.639 2.839 0.000) 3.278 0.623 ( 3.408 5.904 0.000) 6.817 0.646 ( 0.184 0.319 0.000) 0.368 0.721 ( 2.876 4.981 0.000) 5.751 0.773 ( 0.120 0.208 0.000) 0.241 0.819 ( 1.044 1.809 0.000) 2.089 0.841 ( 0.037 0.065 0.000) 0.075 0.932 ( 2.645 4.581 0.000) 5.289 0.942 ( 1.857 3.216 0.000) 3.713 0.985 ( 1.581 2.738 0.000) 3.161 0.987 ( 2.228 3.859 0.000) 4.456 1.004 ( 1.136 1.968 0.000) 2.272 1.095 ( 1.416 2.453 0.000) 2.832 1.129 ( 2.325 4.028 0.000) 4.651 1.195 ( 0.114 0.198 0.000) 0.228 1.418 ( 0.362 0.627 0.000) 0.724 1.419 ( 0.398 0.690 0.000) 0.797 1.462 ( 1.128 1.954 0.000) 2.257 1.727 ( -2.555 -4.425 0.000) 5.110 1.790 ( -3.807 -6.593 0.000) 7.613 1.879 ( -1.164 -2.017 0.000) 2.329 1.949 ( -2.343 -4.058 0.000) 4.685 2.028 ( -0.315 -0.546 0.000) 0.630 2.091 ( -0.733 -1.270 0.000) 1.466 2.105 ( 1.086 1.880 0.000) 2.171 2.192 ( 0.963 1.669 0.000) 1.927 2.251 ( 0.377 0.654 0.000) 0.755 2.659 ( 1.304 2.258 0.000) 2.608 2.664 ( 0.609 1.054 0.000) 1.217 3.048 ( -1.505 -2.607 0.000) 3.010 3.876 ( -0.886 -1.535 0.000) 1.773 4.314 ( -0.150 -0.260 0.000) 0.300 4.468 ( -2.164 -3.749 0.000) 4.329 5.007 ( -0.604 -1.046 0.000) 1.208 5.197 ( 0.186 0.322 0.000) 0.372 5.288 ( -2.998 -5.192 0.000) 5.996 5.639 ( 1.881 3.258 0.000) 3.762 5.957 ( -4.093 -7.090 0.000) 8.186 6.159 ( -0.902 -1.563 0.000) 1.805 ======================= Grid point 9 (6/32) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.357 ( 4.367 3.319 -0.374) 5.498 0.516 ( -5.618 6.399 2.909) 8.998 0.545 ( 1.679 2.557 0.073) 3.060 0.637 ( 1.880 -0.555 -1.349) 2.379 0.656 ( -0.194 0.408 -0.467) 0.650 0.683 ( 2.175 -0.077 -0.150) 2.182 0.784 ( 1.272 1.527 2.081) 2.877 0.829 ( 0.657 -0.088 -0.752) 1.003 0.850 ( 0.586 1.015 -1.666) 2.036 0.899 ( 6.512 1.989 -3.798) 7.796 0.942 ( -0.231 0.347 -0.258) 0.490 0.976 ( -1.967 3.619 0.878) 4.211 1.021 ( 1.067 0.077 2.170) 2.420 1.077 ( 3.994 0.151 -2.696) 4.821 1.118 ( 0.939 3.834 -1.747) 4.317 1.151 ( 2.453 1.158 1.425) 3.064 1.220 ( 3.368 6.667 -1.177) 7.562 1.263 ( 5.049 3.104 4.335) 7.343 1.427 ( 0.573 0.987 2.748) 2.975 1.439 ( 0.307 -1.043 -1.286) 1.684 1.491 ( -0.134 0.645 -0.489) 0.820 1.621 ( -4.979 -5.262 -3.024) 7.850 1.670 ( -0.036 -4.154 1.022) 4.278 1.825 ( -3.773 0.950 0.345) 3.906 1.843 ( -3.585 -4.782 0.315) 5.985 2.010 ( -0.174 -2.059 0.227) 2.078 2.062 ( -0.815 -0.858 0.712) 1.381 2.135 ( 0.501 1.314 -1.177) 1.834 2.211 ( -0.540 1.044 0.666) 1.351 2.270 ( 1.570 -0.782 -0.567) 1.844 2.685 ( 0.373 1.117 -0.845) 1.450 2.740 ( 3.486 4.001 1.313) 5.466 2.980 ( -2.788 -2.591 -0.313) 3.819 3.844 ( -0.221 -2.145 0.510) 2.216 4.305 ( -1.256 0.983 1.234) 2.017 4.397 ( -1.700 -2.183 -0.314) 2.785 5.030 ( -2.656 5.053 2.152) 6.101 5.106 ( -2.156 2.927 4.672) 5.919 5.308 ( 6.513 -9.300 -7.581) 13.652 5.621 ( -5.451 0.375 -4.467) 7.057 5.825 ( -0.271 -7.407 3.667) 8.269 6.126 ( -1.873 0.387 0.668) 2.026 ======================= Grid point 10 (7/32) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.421 ( -0.408 0.706 0.000) 0.815 0.500 ( -4.371 7.572 -0.000) 8.743 0.566 ( -0.123 0.214 0.000) 0.247 0.630 ( 0.693 -1.200 0.000) 1.386 0.676 ( -0.316 0.547 0.000) 0.632 0.695 ( 0.816 -1.414 -0.000) 1.632 0.818 ( -0.197 0.342 -0.000) 0.395 0.827 ( -0.213 0.369 0.000) 0.426 0.863 ( -1.622 2.809 -0.000) 3.244 0.940 ( -0.691 1.197 0.000) 1.382 0.963 ( 0.764 -1.324 -0.000) 1.528 0.978 ( -1.250 2.165 -0.000) 2.500 1.068 ( 2.515 -4.356 0.000) 5.030 1.082 ( 0.568 -0.984 -0.000) 1.136 1.157 ( -1.329 2.302 -0.000) 2.658 1.173 ( 0.734 -1.271 -0.000) 1.467 1.337 ( -0.392 0.679 -0.000) 0.785 1.368 ( -0.544 0.943 0.000) 1.089 1.382 ( 1.037 -1.796 -0.000) 2.074 1.457 ( -0.178 0.308 0.000) 0.355 1.473 ( 0.963 -1.668 0.000) 1.926 1.518 ( 0.600 -1.039 0.000) 1.200 1.679 ( 0.006 -0.011 -0.000) 0.012 1.758 ( 0.827 -1.432 -0.000) 1.653 1.788 ( -2.184 3.783 -0.000) 4.368 1.994 ( 1.194 -2.068 0.000) 2.388 2.050 ( 0.112 -0.195 -0.000) 0.225 2.148 ( -0.349 0.604 -0.000) 0.698 2.208 ( -0.431 0.746 0.000) 0.862 2.281 ( 0.942 -1.632 0.000) 1.885 2.696 ( -0.393 0.681 0.000) 0.786 2.821 ( -0.840 1.455 0.000) 1.680 2.917 ( 0.168 -0.292 -0.000) 0.337 3.830 ( 1.034 -1.790 0.000) 2.067 4.296 ( -1.245 2.156 -0.000) 2.489 4.369 ( 0.409 -0.708 0.000) 0.817 5.001 ( -3.315 5.742 -0.000) 6.631 5.187 ( -0.732 1.269 0.000) 1.465 5.278 ( 2.224 -3.852 -0.000) 4.447 5.550 ( 0.723 -1.252 0.000) 1.445 5.790 ( 3.700 -6.408 -0.000) 7.399 6.109 ( -1.190 2.061 0.000) 2.380 ======================= Grid point 17 (8/32) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.425 ( 1.428 2.473 0.000) 2.856 0.558 ( 0.043 0.074 0.000) 0.086 0.613 ( 0.108 0.188 0.000) 0.217 0.620 ( -0.244 -0.423 0.000) 0.489 0.682 ( 0.531 0.920 0.000) 1.063 0.683 ( 0.609 1.056 0.000) 1.219 0.824 ( 0.034 0.058 0.000) 0.067 0.845 ( 2.354 4.076 0.000) 4.707 0.904 ( 1.694 2.934 0.000) 3.387 0.916 ( 0.192 0.332 0.000) 0.384 0.961 ( 0.294 0.509 0.000) 0.588 0.980 ( -1.756 -3.042 0.000) 3.513 1.050 ( 0.466 0.808 0.000) 0.932 1.052 ( -0.046 -0.079 0.000) 0.091 1.136 ( -0.632 -1.094 0.000) 1.263 1.193 ( 1.140 1.975 0.000) 2.280 1.319 ( 1.758 3.044 0.000) 3.515 1.345 ( 0.953 1.650 0.000) 1.905 1.421 ( -0.721 -1.249 0.000) 1.442 1.429 ( 0.111 0.192 0.000) 0.222 1.471 ( -0.911 -1.579 0.000) 1.823 1.513 ( -1.386 -2.401 0.000) 2.773 1.669 ( 1.334 2.310 0.000) 2.668 1.748 ( -2.264 -3.921 0.000) 4.527 1.858 ( 1.268 2.197 0.000) 2.537 1.950 ( -1.818 -3.148 0.000) 3.636 2.047 ( -0.246 -0.426 0.000) 0.492 2.159 ( 0.486 0.842 0.000) 0.973 2.227 ( 0.148 0.256 0.000) 0.296 2.248 ( -0.452 -0.784 0.000) 0.905 2.704 ( 0.298 0.516 0.000) 0.596 2.833 ( 2.406 4.168 0.000) 4.812 2.921 ( -1.724 -2.986 0.000) 3.448 3.807 ( -0.586 -1.015 0.000) 1.172 4.327 ( 0.534 0.925 0.000) 1.068 4.358 ( -0.785 -1.360 0.000) 1.571 5.132 ( -0.075 -0.129 0.000) 0.149 5.183 ( -0.797 -1.381 0.000) 1.595 5.188 ( 3.671 6.358 0.000) 7.341 5.589 ( -1.638 -2.838 0.000) 3.277 5.660 ( -3.354 -5.810 0.000) 6.708 6.136 ( 0.180 0.311 0.000) 0.359 ======================= Grid point 55 (9/32) ======================= q-point: ( 0.00 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.185 ( 0.000 -0.000 6.892) 6.892 0.185 ( 0.000 0.000 6.892) 6.892 0.428 ( 0.000 -0.000 16.659) 16.659 0.441 ( 0.000 0.000 -6.565) 6.565 0.441 ( 0.000 0.000 -6.565) 6.565 0.459 ( 0.000 0.000 -7.780) 7.780 0.677 ( 0.000 -0.000 4.807) 4.807 0.694 ( 0.000 0.000 -5.250) 5.250 0.694 ( 0.000 -0.000 -5.250) 5.250 0.789 ( 0.000 0.000 -0.635) 0.635 0.789 ( 0.000 -0.000 -0.635) 0.635 0.893 ( 0.000 0.000 0.877) 0.877 0.893 ( -0.000 -0.000 0.877) 0.877 0.977 ( 0.000 -0.000 -0.855) 0.855 1.050 ( 0.000 0.000 6.636) 6.636 1.050 ( 0.000 -0.000 6.636) 6.636 1.071 ( 0.000 -0.000 5.501) 5.501 1.375 ( 0.000 0.000 -2.067) 2.067 1.405 ( 0.000 -0.000 -3.332) 3.332 1.430 ( 0.000 0.000 2.198) 2.198 1.430 ( 0.000 -0.000 2.198) 2.198 1.817 ( 0.000 -0.000 -3.761) 3.761 1.896 ( 0.000 0.000 -4.792) 4.792 1.896 ( 0.000 -0.000 -4.792) 4.792 1.978 ( 0.000 0.000 -3.533) 3.533 1.978 ( 0.000 0.000 -3.533) 3.533 2.050 ( 0.000 0.000 3.118) 3.118 2.151 ( 0.000 -0.000 1.678) 1.678 2.151 ( 0.000 -0.000 1.678) 1.678 2.237 ( 0.000 -0.000 -0.070) 0.070 2.664 ( 0.000 -0.000 2.004) 2.004 2.664 ( 0.000 0.000 2.004) 2.004 3.095 ( 0.000 0.000 -1.138) 1.138 3.886 ( -0.000 0.000 -1.735) 1.735 3.886 ( 0.000 0.000 -1.735) 1.735 4.866 ( 0.000 0.000 -0.117) 0.117 5.050 ( 0.000 0.000 -7.353) 7.353 5.050 ( 0.000 -0.000 -7.353) 7.353 5.517 ( 0.000 0.000 6.543) 6.543 5.517 ( 0.000 -0.000 6.543) 6.543 6.135 ( 0.000 -0.000 0.301) 0.301 6.202 ( 0.000 -0.000 -0.623) 0.623 ======================= Grid point 56 (10/32) ======================= q-point: ( 0.14 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.203 ( 3.430 1.981 7.818) 8.764 0.235 ( 4.348 2.510 6.521) 8.230 0.494 ( 1.804 1.042 -3.871) 4.396 0.520 ( 6.587 3.803 -5.945) 9.654 0.524 ( 5.368 3.099 -5.780) 8.475 0.571 ( 5.159 2.979 2.506) 6.463 0.700 ( 5.318 3.071 8.439) 10.437 0.729 ( 2.514 1.451 -2.787) 4.024 0.754 ( 3.471 2.004 -4.989) 6.399 0.772 ( -0.589 -0.340 -1.448) 1.600 0.803 ( 0.499 0.288 -0.770) 0.962 0.898 ( 0.717 0.414 0.119) 0.836 0.947 ( 2.473 1.428 -1.126) 3.070 0.968 ( 0.504 0.291 -0.392) 0.702 0.979 ( -2.665 -1.538 5.636) 6.421 1.108 ( 1.782 1.029 5.621) 5.985 1.128 ( 3.328 1.921 5.517) 6.723 1.338 ( -1.264 -0.730 2.839) 3.192 1.386 ( 0.950 0.549 -2.105) 2.374 1.431 ( 0.256 0.148 0.580) 0.651 1.453 ( 0.986 0.570 2.781) 3.006 1.730 ( -5.463 -3.154 -4.254) 7.609 1.840 ( -3.219 -1.858 -4.189) 5.600 1.916 ( 0.396 0.229 -2.023) 2.074 2.002 ( 1.802 1.041 -3.418) 4.002 2.014 ( 1.371 0.792 -2.797) 3.214 2.035 ( -1.577 -0.910 2.811) 3.349 2.146 ( -0.835 -0.482 1.541) 1.817 2.155 ( 0.817 0.472 0.566) 1.100 2.236 ( 0.026 0.015 -0.269) 0.271 2.640 ( -0.739 -0.426 1.046) 1.350 2.687 ( 0.983 0.567 2.010) 2.308 3.076 ( -1.513 -0.874 -0.866) 1.950 3.898 ( 0.341 0.197 -0.848) 0.935 4.075 ( 8.465 4.887 -10.105) 14.059 4.738 ( -6.700 -3.868 6.322) 9.991 5.128 ( 4.895 2.826 -12.899) 14.083 5.134 ( 2.440 1.409 -5.190) 5.905 5.292 ( -11.151 -6.438 9.235) 15.845 5.428 ( -2.981 -1.721 4.818) 5.922 6.125 ( -5.927 -3.422 -0.924) 6.906 6.229 ( 2.223 1.283 0.830) 2.698 ======================= Grid point 57 (11/32) ======================= q-point: ( 0.29 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.358 ( 5.249 3.030 5.575) 8.235 0.368 ( 8.383 4.840 -0.977) 9.729 0.502 ( -0.715 -0.413 0.372) 0.906 0.603 ( -0.269 -0.156 -1.534) 1.566 0.657 ( 3.019 1.743 -1.272) 3.711 0.660 ( 3.931 2.270 -1.315) 4.726 0.774 ( 1.092 0.630 -1.694) 2.112 0.776 ( 1.900 1.097 -3.431) 4.072 0.814 ( 1.291 0.746 0.642) 1.623 0.835 ( 2.023 1.168 -1.023) 2.550 0.921 ( 1.239 0.715 1.204) 1.870 0.927 ( 6.939 4.006 -1.034) 8.079 0.958 ( 1.926 1.112 -1.403) 2.630 0.977 ( 3.443 1.988 5.266) 6.598 1.052 ( 4.935 2.849 -2.311) 6.149 1.127 ( 0.257 0.148 3.945) 3.956 1.208 ( 2.695 1.556 4.788) 5.711 1.360 ( 2.175 1.256 3.334) 4.174 1.414 ( 1.104 0.638 -2.223) 2.562 1.443 ( 0.467 0.269 -0.220) 0.582 1.478 ( 1.059 0.611 2.371) 2.668 1.601 ( -4.470 -2.580 -2.899) 5.920 1.756 ( -3.330 -1.922 -2.083) 4.373 1.898 ( -2.156 -1.245 2.869) 3.799 1.955 ( -4.706 -2.717 1.631) 5.673 2.024 ( -0.719 -0.415 -1.449) 1.669 2.042 ( 1.536 0.887 -2.909) 3.407 2.119 ( -1.142 -0.659 1.524) 2.016 2.190 ( 1.720 0.993 -0.672) 2.097 2.244 ( 0.542 0.313 -1.273) 1.419 2.635 ( 0.381 0.220 -0.620) 0.760 2.728 ( 2.607 1.505 1.422) 3.330 3.024 ( -2.701 -1.560 0.042) 3.120 3.899 ( -0.276 -0.159 0.642) 0.716 4.195 ( 2.127 1.228 -7.227) 7.633 4.562 ( -7.309 -4.220 5.881) 10.287 5.128 ( -2.980 -1.721 4.187) 5.419 5.134 ( -0.352 -0.203 2.348) 2.383 5.243 ( 2.168 1.252 -7.553) 7.957 5.417 ( 2.165 1.250 -3.765) 4.520 5.945 ( -7.968 -4.600 -3.005) 9.678 6.212 ( -2.639 -1.523 2.465) 3.919 ======================= Grid point 58 (12/32) ======================= q-point: ( 0.43 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.462 ( 0.396 0.229 4.810) 4.832 0.465 ( -0.026 -0.015 3.278) 3.278 0.538 ( 3.386 1.955 -1.300) 4.120 0.600 ( 1.591 0.919 -1.808) 2.578 0.663 ( -0.989 -0.571 0.784) 1.386 0.712 ( 0.928 0.536 0.270) 1.106 0.775 ( -0.451 -0.261 -1.313) 1.413 0.819 ( 0.409 0.236 -2.224) 2.274 0.861 ( 1.907 1.101 1.068) 2.448 0.863 ( 1.036 0.598 -0.307) 1.235 0.974 ( 0.908 0.524 -2.217) 2.453 0.979 ( 3.249 1.876 1.362) 3.991 1.049 ( 4.277 2.469 -3.924) 6.307 1.070 ( 0.493 0.285 1.706) 1.799 1.140 ( 0.847 0.489 0.846) 1.293 1.221 ( 6.876 3.970 -0.721) 7.972 1.232 ( -1.190 -0.687 2.929) 3.235 1.376 ( -2.230 -1.288 -0.108) 2.578 1.420 ( -0.980 -0.566 -2.814) 3.033 1.465 ( 2.265 1.308 2.946) 3.940 1.501 ( 0.624 0.360 0.491) 0.872 1.533 ( -1.533 -0.885 -0.747) 1.921 1.708 ( 0.081 0.046 2.617) 2.619 1.811 ( -2.985 -1.723 3.704) 5.059 1.858 ( -3.331 -1.923 3.554) 5.237 1.989 ( -1.650 -0.953 -2.010) 2.769 2.081 ( 1.790 1.034 -2.657) 3.366 2.095 ( -0.870 -0.502 2.030) 2.266 2.213 ( -0.126 -0.073 -0.101) 0.177 2.261 ( 0.926 0.535 -2.695) 2.899 2.656 ( 1.170 0.676 -1.517) 2.032 2.800 ( 2.165 1.250 0.568) 2.564 2.953 ( -2.406 -1.389 1.308) 3.070 3.886 ( -0.794 -0.459 1.693) 1.925 4.206 ( -0.849 -0.490 -5.185) 5.277 4.429 ( -2.852 -1.647 2.543) 4.161 5.034 ( -3.962 -2.287 6.082) 7.610 5.171 ( -0.815 -0.470 -0.672) 1.156 5.275 ( 4.069 2.349 -1.525) 4.940 5.495 ( 3.554 2.052 -5.163) 6.595 5.793 ( -3.892 -2.247 -5.160) 6.843 6.143 ( -2.379 -1.374 2.015) 3.407 ======================= Grid point 59 (13/32) ======================= q-point: (-0.43 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.399 ( -2.643 -1.526 2.304) 3.824 0.468 ( -2.150 -1.241 5.399) 5.942 0.527 ( -2.238 -1.292 -2.023) 3.282 0.643 ( -0.584 -0.337 -0.472) 0.823 0.656 ( 0.473 0.273 0.092) 0.554 0.720 ( -0.079 -0.046 1.356) 1.359 0.770 ( 0.181 0.104 -0.551) 0.589 0.817 ( -0.360 -0.208 -0.821) 0.920 0.885 ( 0.812 0.469 -1.623) 1.874 0.903 ( 1.552 0.896 -0.550) 1.875 0.988 ( 0.070 0.040 -2.136) 2.138 1.035 ( -2.803 -1.618 0.366) 3.257 1.047 ( 1.858 1.073 2.434) 3.245 1.101 ( -3.202 -1.849 0.010) 3.698 1.123 ( -3.052 -1.762 0.272) 3.535 1.168 ( -0.959 -0.554 -1.305) 1.712 1.275 ( -2.339 -1.350 0.526) 2.751 1.299 ( -5.824 -3.363 1.758) 6.951 1.383 ( -1.401 -0.809 -1.438) 2.164 1.424 ( 0.171 0.099 -0.343) 0.396 1.497 ( -1.002 -0.579 -0.224) 1.179 1.632 ( 6.557 3.786 0.879) 7.622 1.752 ( 2.704 1.561 3.690) 4.833 1.778 ( -2.831 -1.635 4.533) 5.589 1.829 ( 3.628 2.094 1.923) 4.609 1.968 ( 0.168 0.097 -3.133) 3.139 2.079 ( -0.382 -0.221 1.740) 1.795 2.126 ( 1.652 0.954 -1.228) 2.268 2.193 ( -1.248 -0.721 -1.128) 1.830 2.276 ( 0.113 0.065 -2.104) 2.108 2.683 ( 0.881 0.509 -0.909) 1.365 2.756 ( -4.774 -2.756 0.241) 5.517 2.968 ( 2.686 1.550 1.220) 3.332 3.867 ( -0.605 -0.349 1.364) 1.533 4.178 ( -0.959 -0.554 -5.092) 5.211 4.430 ( 2.553 1.474 2.360) 3.776 4.957 ( -2.181 -1.259 3.290) 4.144 5.078 ( -3.862 -2.230 -0.789) 4.529 5.490 ( 11.702 6.756 -0.704) 13.531 5.570 ( 2.394 1.382 -2.441) 3.688 5.728 ( -2.544 -1.469 -4.901) 5.714 6.114 ( 0.073 0.042 1.264) 1.266 ======================= Grid point 60 (14/32) ======================= q-point: (-0.29 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.346 ( -2.015 -1.164 -1.142) 2.592 0.392 ( -3.039 -1.755 5.139) 6.223 0.427 ( -6.253 -3.610 -1.949) 7.479 0.623 ( -1.349 -0.779 -2.396) 2.858 0.633 ( -1.687 -0.974 -0.773) 2.096 0.698 ( -2.616 -1.510 3.496) 4.620 0.768 ( -0.234 -0.135 -0.258) 0.373 0.807 ( -0.454 -0.262 -0.810) 0.965 0.869 ( -4.303 -2.484 -4.815) 6.919 0.891 ( -4.452 -2.571 -1.924) 5.489 0.925 ( -7.723 -4.459 -3.370) 9.533 0.952 ( -4.392 -2.536 1.362) 5.252 0.967 ( -1.523 -0.879 0.415) 1.807 1.027 ( -1.319 -0.762 2.827) 3.212 1.063 ( -0.356 -0.205 4.670) 4.688 1.115 ( -6.064 -3.501 2.236) 7.350 1.173 ( -0.498 -0.288 2.013) 2.093 1.258 ( 0.528 0.305 4.447) 4.489 1.368 ( 0.113 0.065 -0.771) 0.782 1.458 ( -1.915 -1.106 -0.188) 2.219 1.462 ( 1.276 0.737 -1.977) 2.466 1.720 ( -0.031 -0.018 1.054) 1.054 1.778 ( 3.880 2.240 -0.568) 4.516 1.815 ( 2.410 1.391 -0.149) 2.787 1.946 ( 4.928 2.845 1.643) 5.922 1.987 ( 0.703 0.406 -2.957) 3.066 2.084 ( 1.000 0.578 1.285) 1.728 2.130 ( -2.092 -1.208 -1.008) 2.617 2.172 ( -0.030 -0.017 -0.766) 0.767 2.266 ( -0.855 -0.493 -1.157) 1.520 2.651 ( -2.822 -1.630 0.589) 3.312 2.695 ( 0.072 0.042 0.530) 0.537 3.031 ( 2.276 1.314 -0.003) 2.628 3.860 ( 0.097 0.056 -0.109) 0.156 4.157 ( -1.314 -0.759 -6.541) 6.715 4.542 ( 6.520 3.764 5.386) 9.257 4.933 ( 0.308 0.178 -0.854) 0.925 5.046 ( 1.708 0.986 2.104) 2.884 5.600 ( -6.847 -3.953 -14.498) 16.513 5.604 ( 0.346 0.200 1.126) 1.195 5.818 ( 12.701 7.333 5.781) 15.764 6.142 ( 1.945 1.123 1.255) 2.572 ======================= Grid point 61 (15/32) ======================= q-point: (-0.14 0.00 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.245 ( -7.290 -4.209 3.443) 9.094 0.261 ( -4.184 -2.416 5.264) 7.146 0.385 ( 1.821 1.051 -5.513) 5.900 0.550 ( -6.525 -3.767 -0.023) 7.535 0.555 ( -4.771 -2.755 -4.728) 7.260 0.574 ( -6.756 -3.900 1.906) 8.030 0.707 ( -4.547 -2.625 6.756) 8.557 0.719 ( -3.969 -2.291 -5.567) 7.210 0.776 ( 0.343 0.198 -0.578) 0.700 0.780 ( -4.956 -2.861 -5.055) 7.635 0.801 ( -0.413 -0.239 -0.853) 0.977 0.911 ( -0.961 -0.555 1.539) 1.897 0.950 ( -2.436 -1.407 -1.913) 3.402 0.968 ( -1.417 -0.818 -1.713) 2.369 1.046 ( -0.592 -0.342 6.673) 6.708 1.049 ( -0.359 -0.207 5.737) 5.752 1.133 ( -2.567 -1.482 5.029) 5.837 1.313 ( 3.977 2.296 3.321) 5.667 1.376 ( 0.234 0.135 -1.525) 1.549 1.422 ( -0.660 -0.381 0.841) 1.135 1.463 ( -0.988 -0.571 1.192) 1.650 1.757 ( 2.926 1.690 -3.349) 4.757 1.856 ( 2.490 1.437 -3.109) 4.235 1.871 ( 2.153 1.243 -3.578) 4.357 1.984 ( -0.745 -0.430 -3.284) 3.394 2.028 ( 1.099 0.634 1.899) 2.284 2.054 ( -3.136 -1.811 -2.336) 4.310 2.122 ( 1.703 0.983 1.531) 2.492 2.168 ( -0.399 -0.230 0.974) 1.077 2.243 ( -0.743 -0.429 -0.259) 0.896 2.635 ( 0.979 0.565 1.494) 1.873 2.687 ( -0.685 -0.396 1.746) 1.917 3.077 ( 1.426 0.823 -0.872) 1.863 3.870 ( 0.591 0.341 -1.459) 1.611 4.071 ( -6.942 -4.008 -8.794) 11.899 4.727 ( 8.024 4.632 6.468) 11.299 4.970 ( 2.581 1.490 -4.910) 5.744 5.163 ( 6.110 3.528 4.920) 8.601 5.380 ( -8.187 -4.727 -12.699) 15.831 5.585 ( -1.879 -1.085 4.422) 4.925 6.090 ( 8.358 4.826 2.961) 10.096 6.183 ( 0.648 0.374 0.434) 0.865 ======================= Grid point 63 (16/32) ======================= q-point: ( 0.14 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.317 ( 1.396 6.389 5.588) 8.602 0.373 ( 2.681 8.180 0.468) 8.621 0.477 ( 9.839 -0.944 -3.458) 10.471 0.577 ( -2.067 4.775 -1.904) 5.540 0.614 ( 0.339 1.566 -1.612) 2.273 0.673 ( 1.663 3.853 1.586) 4.486 0.763 ( -0.635 0.422 -1.031) 1.282 0.781 ( 0.598 4.414 0.202) 4.459 0.808 ( 0.546 0.806 -1.019) 1.409 0.838 ( 1.108 4.633 -3.372) 5.836 0.865 ( 4.828 8.829 -0.851) 10.098 0.946 ( 0.721 2.137 0.687) 2.357 0.956 ( -0.585 1.861 2.289) 3.008 0.982 ( -0.677 1.022 2.235) 2.549 1.032 ( 1.468 5.588 -2.807) 6.424 1.120 ( 1.394 0.589 5.964) 6.153 1.172 ( 2.116 1.535 4.229) 4.972 1.302 ( 2.822 -1.991 3.359) 4.818 1.391 ( 1.834 -0.370 -0.590) 1.962 1.441 ( 0.502 1.649 0.133) 1.729 1.469 ( -0.027 -0.161 -0.246) 0.295 1.672 ( -4.850 -1.400 -1.881) 5.386 1.788 ( -3.023 -3.402 -2.045) 4.989 1.870 ( 1.605 -2.942 -0.385) 3.373 1.972 ( -1.822 -4.309 1.443) 4.896 2.013 ( 0.844 -0.088 -1.244) 1.506 2.083 ( -1.102 3.265 -1.886) 3.929 2.115 ( 0.804 -1.523 1.224) 2.112 2.176 ( 0.608 0.669 -0.592) 1.081 2.245 ( -0.623 0.705 -0.738) 1.196 2.634 ( 0.229 0.593 0.127) 0.648 2.705 ( 1.434 1.014 1.401) 2.247 3.044 ( -1.395 -2.082 -0.320) 2.527 3.876 ( 0.978 -1.473 -0.058) 1.769 4.169 ( 3.087 2.794 -7.719) 8.770 4.598 ( -3.469 -7.944 6.428) 10.791 5.015 ( 6.431 -2.075 -1.954) 7.034 5.108 ( 2.764 -5.898 1.322) 6.646 5.358 ( -13.340 4.387 -4.730) 14.818 5.531 ( -3.374 8.188 -1.578) 8.996 5.996 ( -2.000 -8.739 0.710) 8.993 6.168 ( 1.122 -4.980 0.805) 5.168 ======================= Grid point 64 (17/32) ======================= q-point: ( 0.29 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.429 ( 3.689 4.267 5.854) 8.129 0.503 ( 3.182 4.791 -1.588) 5.967 0.565 ( -3.141 4.688 0.661) 5.682 0.599 ( 0.705 0.640 -0.881) 1.297 0.650 ( 1.622 0.238 -0.259) 1.660 0.702 ( 0.317 0.887 2.083) 2.286 0.784 ( 0.959 1.067 -1.086) 1.799 0.808 ( 1.036 1.068 -3.167) 3.499 0.842 ( 1.007 1.807 0.031) 2.069 0.867 ( 0.289 1.511 1.552) 2.185 0.953 ( 0.934 1.010 -4.205) 4.424 0.973 ( 0.181 1.911 1.455) 2.409 1.024 ( 1.516 3.810 -2.194) 4.650 1.045 ( 3.748 2.930 2.878) 5.560 1.123 ( 0.115 -0.384 3.052) 3.079 1.163 ( 4.575 5.235 -0.886) 7.008 1.226 ( 1.529 1.569 2.061) 3.008 1.347 ( 3.420 -1.674 0.808) 3.893 1.423 ( 1.812 -0.474 0.809) 2.040 1.449 ( -1.915 -0.347 -3.230) 3.771 1.464 ( 0.999 -1.258 0.626) 1.724 1.597 ( -3.286 1.903 1.311) 4.017 1.700 ( -1.145 -3.501 1.593) 4.013 1.849 ( -1.724 -1.377 1.977) 2.963 1.878 ( -2.386 -3.900 2.214) 5.079 2.008 ( -1.101 -1.049 0.095) 1.524 2.091 ( -0.565 1.927 -1.617) 2.579 2.106 ( -0.495 -0.265 1.402) 1.510 2.202 ( 1.064 0.177 -1.454) 1.810 2.241 ( 0.431 -0.643 -1.836) 1.992 2.647 ( 0.372 0.801 -2.006) 2.192 2.773 ( 3.251 2.927 1.171) 4.528 2.984 ( -2.573 -2.137 0.652) 3.408 3.868 ( 0.429 -2.137 1.492) 2.642 4.226 ( 0.654 1.834 -5.536) 5.868 4.456 ( -3.720 -5.027 3.050) 6.958 5.103 ( -0.839 -0.507 3.206) 3.352 5.147 ( 5.653 -1.200 -2.447) 6.276 5.183 ( -2.264 -0.574 -1.155) 2.606 5.548 ( -4.106 6.004 -1.807) 7.495 5.851 ( -4.585 -4.312 -1.449) 6.458 6.118 ( 0.272 -5.856 -0.928) 5.935 ======================= Grid point 65 (18/32) ======================= q-point: ( 0.43 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( -0.789 1.881 5.929) 6.270 0.523 ( -4.960 4.314 1.364) 6.714 0.554 ( -1.631 0.852 -0.612) 1.939 0.635 ( 0.727 -0.697 0.347) 1.065 0.653 ( 0.755 2.315 -0.087) 2.436 0.719 ( 0.378 0.316 1.608) 1.682 0.770 ( -1.314 0.047 -1.605) 2.074 0.829 ( -0.355 0.359 -0.487) 0.702 0.887 ( 1.010 2.098 -1.375) 2.704 0.907 ( 0.095 2.248 -0.641) 2.339 0.971 ( 0.951 -0.992 -2.635) 2.972 0.995 ( 1.613 -1.203 2.968) 3.585 1.078 ( 1.097 0.650 1.756) 2.170 1.112 ( 0.524 3.037 -1.025) 3.248 1.127 ( 0.145 -0.999 -0.117) 1.016 1.167 ( -1.191 -4.404 0.516) 4.591 1.299 ( -0.572 1.911 -2.965) 3.573 1.358 ( -1.690 0.193 0.399) 1.747 1.399 ( -0.454 -0.995 -2.394) 2.632 1.428 ( -2.481 -3.449 2.308) 4.835 1.470 ( 4.182 -1.448 -1.010) 4.540 1.578 ( 0.260 2.246 3.195) 3.914 1.712 ( 1.636 -0.118 3.115) 3.521 1.795 ( 0.271 -1.325 2.462) 2.809 1.837 ( -2.015 2.280 4.089) 5.097 1.972 ( -0.557 -0.715 -1.066) 1.400 2.085 ( -0.421 -0.571 2.241) 2.350 2.122 ( 0.505 2.246 -1.776) 2.907 2.199 ( -0.607 -0.920 -1.090) 1.550 2.253 ( 1.487 -1.257 -2.509) 3.176 2.663 ( 0.828 -0.115 -2.729) 2.854 2.827 ( -2.518 1.291 0.769) 2.932 2.938 ( 1.069 -0.139 1.458) 1.813 3.853 ( 0.432 -1.812 1.951) 2.697 4.230 ( -2.596 2.425 -4.488) 5.724 4.392 ( 1.284 -1.786 0.958) 2.399 5.011 ( -3.942 0.105 0.531) 3.979 5.177 ( -5.303 1.871 1.155) 5.741 5.259 ( 8.785 -3.764 -3.306) 10.113 5.576 ( 3.465 5.304 2.800) 6.927 5.767 ( -1.998 -1.792 -2.799) 3.878 6.076 ( 1.037 -3.798 -2.508) 4.668 ======================= Grid point 67 (19/32) ======================= q-point: (-0.43 0.14 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.439 ( -4.927 -1.384 5.618) 7.599 0.480 ( -5.670 7.147 0.444) 9.134 0.507 ( -4.197 -0.586 -1.777) 4.595 0.634 ( -0.513 -0.530 -0.879) 1.148 0.651 ( -1.726 -0.680 -0.016) 1.855 0.716 ( -0.630 -0.504 2.196) 2.340 0.768 ( 0.102 0.335 -0.096) 0.363 0.819 ( -0.803 -0.018 -0.874) 1.187 0.891 ( -0.702 -1.866 -1.917) 2.765 0.919 ( -3.047 -3.631 -1.497) 4.971 0.938 ( 0.413 -0.604 -1.394) 1.575 0.986 ( -1.478 -0.858 1.845) 2.515 1.031 ( -3.897 -1.694 0.578) 4.288 1.068 ( -4.666 -2.542 -1.249) 5.458 1.109 ( -1.649 2.333 3.505) 4.522 1.164 ( -0.026 -1.017 0.742) 1.259 1.233 ( -7.707 -1.357 -0.254) 7.829 1.275 ( -1.314 1.486 2.141) 2.919 1.388 ( -1.068 1.258 0.303) 1.678 1.433 ( 2.386 0.837 -2.022) 3.237 1.483 ( -1.037 -0.972 -0.936) 1.702 1.679 ( 6.728 1.210 1.801) 7.069 1.684 ( 0.160 -4.248 2.562) 4.963 1.834 ( -0.804 2.288 1.488) 2.845 1.867 ( 5.191 1.199 1.905) 5.658 1.992 ( 1.138 1.857 -1.113) 2.446 2.081 ( 0.282 0.612 1.760) 1.884 2.139 ( -0.497 -0.884 -0.735) 1.252 2.181 ( -0.533 0.507 -1.941) 2.076 2.257 ( 0.567 -1.572 -1.722) 2.400 2.663 ( -0.383 -1.439 -1.802) 2.337 2.746 ( -4.823 1.016 1.131) 5.057 2.992 ( 2.989 0.489 0.626) 3.093 3.853 ( 0.791 -0.257 1.219) 1.476 4.204 ( -2.541 2.054 -5.469) 6.371 4.454 ( 5.539 0.794 2.895) 6.300 4.990 ( -1.512 4.927 -1.574) 5.389 5.076 ( -4.992 1.557 2.563) 5.823 5.361 ( 9.456 -10.092 -3.816) 14.347 5.677 ( -2.249 -4.123 -0.731) 4.753 5.783 ( 6.035 9.082 1.574) 11.017 6.086 ( 3.286 -1.259 -2.449) 4.288 ======================= Grid point 72 (20/32) ======================= q-point: ( 0.29 0.29 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.514 ( 1.604 3.156 6.461) 7.367 0.549 ( 0.506 0.566 -0.557) 0.941 0.605 ( 2.360 0.262 0.115) 2.377 0.626 ( -1.354 -0.171 0.504) 1.455 0.681 ( 0.609 2.390 0.256) 2.480 0.725 ( -0.108 0.004 2.288) 2.291 0.808 ( 0.728 0.307 -0.065) 0.793 0.836 ( 4.707 1.758 -1.574) 5.265 0.881 ( -4.503 3.390 0.193) 5.640 0.917 ( 1.357 2.660 -0.930) 3.128 0.947 ( 0.126 -2.271 -2.780) 3.592 0.981 ( -0.931 -1.301 0.199) 1.612 1.071 ( 0.585 1.419 2.601) 3.020 1.085 ( -0.404 0.038 3.478) 3.501 1.137 ( -0.377 -3.173 -0.223) 3.203 1.165 ( 0.882 3.449 -1.450) 3.844 1.323 ( 3.027 0.415 -1.041) 3.227 1.342 ( 1.070 5.021 -3.292) 6.098 1.400 ( 0.613 -1.139 0.180) 1.306 1.417 ( 0.092 -2.681 1.639) 3.144 1.428 ( -3.783 -2.202 -3.205) 5.425 1.604 ( -0.845 -1.127 5.850) 6.017 1.694 ( 1.368 3.213 1.923) 3.986 1.785 ( -2.000 -3.967 2.655) 5.176 1.883 ( 1.403 2.908 2.380) 4.011 1.967 ( -1.082 -2.794 1.415) 3.313 2.077 ( -0.091 -0.649 2.349) 2.439 2.144 ( -0.058 1.386 -1.259) 1.873 2.199 ( 1.058 -0.215 -2.371) 2.606 2.224 ( -1.252 -0.799 -2.169) 2.628 2.658 ( -0.140 0.109 -3.912) 3.916 2.849 ( 2.771 3.792 1.281) 4.868 2.935 ( -1.884 -2.603 1.134) 3.407 3.834 ( -0.300 -0.830 2.191) 2.362 4.274 ( 2.025 2.616 -3.685) 4.952 4.364 ( -2.324 -3.625 -0.355) 4.321 5.053 ( 3.049 -0.436 -4.470) 5.428 5.141 ( -5.493 -3.054 -4.503) 7.732 5.246 ( 4.959 5.918 5.508) 9.484 5.634 ( -3.983 2.449 3.930) 6.108 5.726 ( -0.310 -6.909 4.184) 8.083 6.037 ( -0.383 -1.289 -8.710) 8.814 ======================= Grid point 110 (21/32) ======================= q-point: ( 0.00 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.192 ( 0.000 -0.000 -5.242) 5.242 0.192 ( 0.000 -0.000 -5.242) 5.242 0.302 ( 0.000 0.000 -5.561) 5.561 0.391 ( 0.000 -0.000 2.314) 2.314 0.391 ( 0.000 0.000 2.314) 2.314 0.573 ( 0.000 -0.000 1.136) 1.136 0.585 ( 0.000 0.000 -4.120) 4.120 0.585 ( 0.000 -0.000 -4.120) 4.120 0.784 ( -0.000 -0.000 -0.112) 0.112 0.784 ( 0.000 0.000 -0.112) 0.112 0.914 ( -0.000 -0.000 0.768) 0.768 0.914 ( 0.000 -0.000 0.768) 0.768 0.932 ( 0.000 0.000 11.109) 11.109 0.970 ( 0.000 -0.000 4.524) 4.524 1.158 ( 0.000 0.000 3.135) 3.135 1.158 ( 0.000 -0.000 3.135) 3.135 1.185 ( 0.000 0.000 4.613) 4.613 1.265 ( 0.000 0.000 -10.436) 10.436 1.316 ( 0.000 0.000 -3.121) 3.121 1.479 ( 0.000 0.000 1.874) 1.874 1.479 ( 0.000 0.000 1.874) 1.874 1.749 ( 0.000 -0.000 -1.930) 1.930 1.802 ( 0.000 0.000 -3.193) 3.193 1.802 ( 0.000 0.000 -3.193) 3.193 1.907 ( 0.000 0.000 -2.328) 2.328 1.907 ( 0.000 -0.000 -2.328) 2.328 2.110 ( 0.000 -0.000 1.846) 1.846 2.178 ( 0.000 0.000 0.704) 0.704 2.178 ( 0.000 -0.000 0.704) 0.704 2.237 ( 0.000 -0.000 0.092) 0.092 2.701 ( 0.000 -0.000 1.089) 1.089 2.701 ( 0.000 -0.000 1.089) 1.089 3.071 ( 0.000 0.000 -0.801) 0.801 3.851 ( 0.000 0.000 -1.120) 1.120 3.851 ( 0.000 -0.000 -1.120) 1.120 4.864 ( 0.000 0.000 -0.084) 0.084 4.934 ( 0.000 0.000 -3.113) 3.113 4.934 ( -0.000 -0.000 -3.113) 3.113 5.617 ( 0.000 0.000 2.643) 2.643 5.617 ( 0.000 -0.000 2.643) 2.643 6.143 ( 0.000 -0.000 0.399) 0.399 6.188 ( 0.000 0.000 -0.589) 0.589 ======================= Grid point 111 (22/32) ======================= q-point: ( 0.14 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.300 ( 5.853 3.379 -2.391) 7.169 0.388 ( 7.778 4.491 4.489) 10.040 0.420 ( 6.510 3.758 -2.701) 7.988 0.432 ( 5.387 3.110 1.921) 6.510 0.448 ( 5.442 3.142 1.561) 6.475 0.528 ( 1.150 0.664 -4.649) 4.835 0.617 ( 2.256 1.302 -5.699) 6.266 0.694 ( 4.227 2.440 -0.410) 4.898 0.776 ( -0.243 -0.140 0.444) 0.525 0.789 ( 0.189 0.109 -0.721) 0.754 0.918 ( 0.677 0.391 1.292) 1.510 0.919 ( -0.681 -0.393 5.451) 5.507 0.941 ( 1.971 1.138 -0.257) 2.290 0.999 ( 2.725 1.573 6.899) 7.583 1.103 ( -2.902 -1.676 5.472) 6.416 1.175 ( -0.416 -0.240 -0.401) 0.626 1.222 ( 2.311 1.334 2.401) 3.590 1.297 ( 2.992 1.728 -5.796) 6.748 1.333 ( 1.296 0.748 -2.161) 2.628 1.441 ( -1.837 -1.061 0.985) 2.339 1.495 ( 0.312 0.180 0.262) 0.446 1.689 ( -3.613 -2.086 0.926) 4.273 1.769 ( -1.616 -0.933 -1.484) 2.384 1.843 ( 2.564 1.480 -4.194) 5.134 1.942 ( 2.552 1.473 -1.401) 3.263 1.946 ( 2.162 1.248 -2.850) 3.789 2.084 ( -2.481 -1.432 1.333) 3.160 2.164 ( -1.230 -0.710 0.145) 1.428 2.179 ( 0.287 0.166 1.284) 1.326 2.231 ( -0.370 -0.213 -0.114) 0.442 2.677 ( -1.247 -0.720 1.961) 2.433 2.708 ( 0.236 0.136 -0.207) 0.342 3.059 ( -0.976 -0.563 -0.573) 1.264 3.871 ( 1.089 0.629 -1.468) 1.933 3.954 ( 6.615 3.819 -2.292) 7.975 4.807 ( -4.635 -2.676 1.106) 5.466 4.986 ( 4.975 2.872 -0.966) 5.825 4.997 ( 3.465 2.001 -5.975) 7.191 5.415 ( -12.093 -6.982 1.751) 14.073 5.555 ( -3.512 -2.027 5.530) 6.857 6.099 ( -6.840 -3.949 -0.876) 7.947 6.222 ( 2.607 1.505 -0.879) 3.136 ======================= Grid point 112 (23/32) ======================= q-point: ( 0.29 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.432 ( 4.591 2.651 -1.517) 5.514 0.461 ( 3.038 1.754 5.044) 6.144 0.505 ( 2.614 1.509 2.648) 4.016 0.583 ( 2.290 1.322 1.100) 2.864 0.640 ( 6.410 3.701 -0.469) 7.417 0.642 ( 6.179 3.567 0.134) 7.136 0.685 ( 2.281 1.317 -4.585) 5.288 0.762 ( 1.353 0.781 0.915) 1.811 0.796 ( 3.079 1.777 -0.628) 3.610 0.804 ( 1.721 0.993 -1.774) 2.664 0.910 ( -0.173 -0.100 0.287) 0.349 0.948 ( 1.963 1.133 1.361) 2.644 1.021 ( 4.410 2.546 -1.001) 5.189 1.030 ( -2.962 -1.710 5.660) 6.613 1.076 ( 1.423 0.822 0.098) 1.646 1.180 ( 2.934 1.694 3.651) 4.981 1.270 ( 1.053 0.608 -0.491) 1.312 1.365 ( 1.706 0.985 -2.449) 3.143 1.373 ( 1.654 0.955 -0.254) 1.927 1.415 ( 0.307 0.177 -1.517) 1.558 1.490 ( -0.565 -0.326 -1.505) 1.641 1.618 ( -2.109 -1.218 3.379) 4.165 1.746 ( 0.034 0.019 1.518) 1.519 1.903 ( 1.950 1.126 -2.269) 3.197 1.980 ( -5.754 -3.322 0.503) 6.663 1.981 ( 0.032 0.018 -2.446) 2.447 2.008 ( 2.660 1.536 0.104) 3.074 2.132 ( -0.982 -0.567 -0.275) 1.167 2.190 ( 0.571 0.330 1.133) 1.311 2.220 ( -0.696 -0.402 -1.153) 1.405 2.648 ( -0.984 -0.568 1.603) 1.964 2.733 ( 2.203 1.272 -0.950) 2.715 3.027 ( -1.684 -0.972 0.110) 1.948 3.897 ( 0.964 0.556 -0.811) 1.377 4.080 ( 3.191 1.842 -3.170) 4.861 4.633 ( -8.713 -5.030 1.124) 10.123 5.091 ( 3.770 2.177 -6.063) 7.464 5.132 ( 5.592 3.229 2.666) 6.986 5.213 ( -3.765 -2.174 -1.374) 4.560 5.459 ( -3.937 -2.273 6.077) 7.589 5.893 ( -8.864 -5.118 -1.208) 10.307 6.216 ( -2.463 -1.422 -1.376) 3.160 ======================= Grid point 113 (24/32) ======================= q-point: ( 0.43 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.493 ( 0.296 0.171 -0.264) 0.432 0.521 ( 0.926 0.534 -0.909) 1.403 0.566 ( 2.014 1.163 3.721) 4.387 0.642 ( 2.934 1.694 5.485) 6.447 0.693 ( -0.949 -0.548 2.144) 2.408 0.719 ( 1.359 0.785 -0.157) 1.577 0.740 ( 2.320 1.339 -4.368) 5.123 0.775 ( 0.368 0.212 1.722) 1.773 0.865 ( 2.143 1.237 -1.160) 2.733 0.887 ( 1.692 0.977 0.271) 1.972 0.899 ( -0.836 -0.483 -2.982) 3.134 0.978 ( 0.122 0.070 0.644) 0.660 1.036 ( 4.740 2.737 2.146) 5.879 1.048 ( -2.042 -1.179 -3.761) 4.439 1.123 ( 2.965 1.712 -0.077) 3.424 1.245 ( -3.351 -1.935 -2.337) 4.521 1.294 ( 3.329 1.922 4.586) 5.984 1.396 ( 1.096 0.633 1.685) 2.108 1.399 ( 0.376 0.217 1.198) 1.274 1.455 ( 3.665 2.116 -3.159) 5.281 1.483 ( 0.029 0.017 -1.785) 1.786 1.557 ( -3.947 -2.279 1.889) 4.933 1.777 ( 2.272 1.312 3.421) 4.311 1.850 ( -3.437 -1.985 0.329) 3.983 1.924 ( -0.406 -0.235 1.481) 1.553 1.943 ( -2.476 -1.429 -2.412) 3.741 2.069 ( 2.417 1.395 1.670) 3.252 2.122 ( -0.182 -0.105 0.405) 0.456 2.191 ( -1.676 -0.968 -2.269) 2.982 2.208 ( 0.870 0.502 -1.159) 1.534 2.637 ( 0.181 0.104 -0.049) 0.214 2.804 ( 2.547 1.470 -0.331) 2.960 2.978 ( -1.852 -1.069 0.837) 2.296 3.911 ( 0.057 0.033 0.446) 0.450 4.116 ( 0.127 0.073 -2.794) 2.798 4.463 ( -3.978 -2.297 0.800) 4.663 5.138 ( -0.923 -0.533 1.358) 1.727 5.181 ( -1.960 -1.131 2.747) 3.559 5.214 ( 3.220 1.859 -4.529) 5.860 5.408 ( 0.793 0.458 -0.858) 1.255 5.744 ( -2.507 -1.447 0.204) 2.902 6.146 ( -2.509 -1.449 -1.187) 3.131 ======================= Grid point 114 (25/32) ======================= q-point: (-0.43 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.459 ( -2.865 -1.654 2.715) 4.280 0.507 ( -1.673 -0.966 0.080) 1.933 0.584 ( -0.494 -0.285 3.735) 3.778 0.641 ( -3.239 -1.870 1.532) 4.042 0.690 ( -0.124 -0.072 2.312) 2.317 0.732 ( -0.008 -0.004 -1.858) 1.858 0.772 ( 0.356 0.205 -3.512) 3.536 0.787 ( 0.143 0.083 3.030) 3.035 0.862 ( -1.333 -0.769 -3.043) 3.410 0.872 ( -1.706 -0.985 0.501) 2.033 0.904 ( 0.445 0.257 -3.882) 3.915 1.003 ( -1.394 -0.805 -0.158) 1.618 1.023 ( 0.938 0.541 -2.333) 2.572 1.102 ( -1.582 -0.914 -3.971) 4.372 1.148 ( -1.302 -0.752 -1.774) 2.325 1.171 ( 0.934 0.539 4.070) 4.210 1.309 ( -1.154 -0.666 3.626) 3.864 1.365 ( -4.515 -2.607 3.619) 6.347 1.396 ( -0.391 -0.225 1.888) 1.941 1.426 ( -3.204 -1.850 -0.295) 3.711 1.477 ( -0.729 -0.421 -1.427) 1.657 1.608 ( 5.885 3.398 -2.703) 7.314 1.815 ( -0.293 -0.169 1.107) 1.158 1.851 ( 3.186 1.840 0.219) 3.686 1.886 ( -2.438 -1.408 4.590) 5.384 1.915 ( 1.169 0.675 -0.999) 1.679 2.112 ( -0.559 -0.323 1.253) 1.410 2.121 ( 0.201 0.116 -0.990) 1.017 2.149 ( -0.088 -0.051 -0.711) 0.718 2.227 ( 0.475 0.274 -2.240) 2.307 2.654 ( 1.134 0.655 -1.481) 1.977 2.782 ( -3.947 -2.279 1.640) 4.843 2.984 ( 1.963 1.133 0.266) 2.282 3.900 ( -0.895 -0.517 1.383) 1.726 4.104 ( -0.831 -0.480 -1.661) 1.918 4.463 ( 3.814 2.202 0.811) 4.478 5.063 ( -4.117 -2.377 6.105) 7.738 5.108 ( -2.089 -1.206 3.709) 4.424 5.325 ( 3.935 2.272 -9.796) 10.799 5.481 ( 4.110 2.373 -5.472) 7.243 5.741 ( 2.024 1.169 1.600) 2.833 6.124 ( 1.000 0.577 0.447) 1.238 ======================= Grid point 115 (26/32) ======================= q-point: (-0.29 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.363 ( -4.789 -2.765 3.181) 6.380 0.452 ( -2.595 -1.498 3.080) 4.298 0.525 ( -4.373 -2.525 6.090) 7.911 0.572 ( -2.131 -1.230 -2.023) 3.186 0.626 ( -4.387 -2.533 -0.237) 5.071 0.699 ( -5.432 -3.136 -5.278) 8.198 0.736 ( -5.587 -3.226 -5.660) 8.582 0.763 ( -0.710 -0.410 2.011) 2.172 0.801 ( -2.043 -1.180 -0.828) 2.500 0.816 ( -2.901 -1.675 -3.304) 4.705 0.900 ( -0.033 -0.019 1.105) 1.105 0.966 ( -2.128 -1.229 -0.079) 2.459 0.981 ( -1.153 -0.666 1.472) 1.985 1.060 ( -4.474 -2.583 0.431) 5.184 1.131 ( 2.087 1.205 -2.546) 3.506 1.198 ( 0.289 0.167 4.152) 4.165 1.251 ( -2.928 -1.690 7.356) 8.095 1.277 ( -1.845 -1.065 -3.175) 3.824 1.381 ( -1.167 -0.674 0.876) 1.607 1.410 ( 1.266 0.731 -1.063) 1.807 1.455 ( -0.576 -0.332 0.501) 0.833 1.704 ( 2.340 1.351 -4.148) 4.951 1.793 ( -0.627 -0.362 -2.072) 2.195 1.815 ( -2.763 -1.595 5.081) 5.999 1.949 ( 0.356 0.206 -0.058) 0.415 1.976 ( 5.665 3.270 0.911) 6.604 2.060 ( -3.514 -2.029 -4.168) 5.817 2.114 ( 1.069 0.617 1.327) 1.813 2.188 ( 1.129 0.652 1.538) 2.016 2.230 ( -0.014 -0.008 -2.056) 2.056 2.684 ( 1.132 0.654 -1.450) 1.952 2.693 ( -2.312 -1.335 2.620) 3.740 3.029 ( 1.513 0.873 -0.124) 1.751 3.874 ( -1.115 -0.644 1.190) 1.753 4.069 ( -2.528 -1.459 -1.968) 3.520 4.621 ( 8.205 4.737 2.137) 9.712 4.972 ( -3.034 -1.751 4.331) 5.570 5.131 ( 4.408 2.545 5.210) 7.284 5.294 ( -6.341 -3.661 -12.289) 14.305 5.574 ( 3.127 1.806 -3.946) 5.349 5.886 ( 9.237 5.333 0.573) 10.681 6.177 ( 2.548 1.471 2.046) 3.583 ======================= Grid point 116 (27/32) ======================= q-point: (-0.14 0.00 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-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| 0.248 ( -4.090 -2.361 -0.592) 4.760 0.382 ( -5.534 -3.195 6.204) 8.907 0.412 ( -5.137 -2.966 1.886) 6.224 0.458 ( -7.771 -4.486 -3.215) 9.532 0.465 ( -6.767 -3.907 -1.481) 7.953 0.553 ( -2.928 -1.691 -4.889) 5.944 0.600 ( -2.345 -1.354 -4.567) 5.310 0.703 ( -4.773 -2.756 -1.432) 5.695 0.778 ( 0.109 0.063 0.254) 0.283 0.788 ( -0.102 -0.059 -0.624) 0.635 0.914 ( 1.044 0.603 6.199) 6.315 0.931 ( -1.924 -1.111 0.227) 2.234 0.933 ( -1.016 -0.587 0.207) 1.191 0.991 ( -1.630 -0.941 5.819) 6.116 1.157 ( 0.232 0.134 2.648) 2.662 1.182 ( -2.534 -1.463 5.756) 6.457 1.199 ( -0.149 -0.086 1.839) 1.847 1.262 ( 0.224 0.129 -7.907) 7.911 1.339 ( -1.765 -1.019 -1.738) 2.678 1.459 ( 0.692 0.399 2.566) 2.688 1.463 ( 2.163 1.249 -0.767) 2.613 1.733 ( 0.301 0.174 -0.477) 0.590 1.784 ( 0.601 0.347 -1.425) 1.585 1.794 ( 0.559 0.323 -3.155) 3.220 1.928 ( -1.481 -0.855 -1.359) 2.184 1.967 ( -3.750 -2.165 -3.490) 5.561 2.082 ( 2.674 1.544 1.500) 3.433 2.153 ( 1.645 0.950 1.156) 2.223 2.190 ( -0.575 -0.332 0.520) 0.843 2.233 ( 0.202 0.116 -0.428) 0.487 2.680 ( 0.754 0.436 2.222) 2.386 2.703 ( 0.385 0.222 -0.310) 0.542 3.059 ( 0.954 0.551 -0.596) 1.253 3.852 ( -0.520 -0.300 0.034) 0.601 3.961 ( -6.151 -3.551 -2.706) 7.601 4.797 ( 5.257 3.035 1.615) 6.282 4.924 ( -0.787 -0.454 0.723) 1.161 5.073 ( -8.584 -4.956 -8.288) 12.920 5.367 ( 13.000 7.505 5.399) 15.952 5.624 ( 0.937 0.541 -0.802) 1.346 6.100 ( 6.957 4.017 -0.653) 8.060 6.202 ( -1.331 -0.769 1.037) 1.855 ======================= Grid point 118 (28/32) ======================= q-point: ( 0.14 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.412 ( 6.662 4.589 1.022) 8.154 0.437 ( 1.884 2.682 5.473) 6.379 0.500 ( 5.463 5.150 4.090) 8.549 0.526 ( -0.534 5.507 -1.074) 5.637 0.576 ( 1.508 4.372 -2.194) 5.119 0.640 ( 2.467 6.923 -4.197) 8.463 0.689 ( 2.567 6.358 -4.104) 7.991 0.753 ( 0.558 2.137 -0.102) 2.211 0.782 ( 0.320 1.071 -0.262) 1.148 0.795 ( 0.487 0.861 -1.472) 1.774 0.904 ( 0.179 -0.611 2.029) 2.127 0.953 ( 0.487 2.187 0.685) 2.343 0.987 ( 2.968 3.532 -0.715) 4.669 1.048 ( 3.189 2.951 4.224) 6.060 1.101 ( -4.163 1.019 4.921) 6.526 1.179 ( -1.039 0.361 0.421) 1.178 1.248 ( 1.506 0.877 1.148) 2.087 1.294 ( 3.305 -0.983 -1.848) 3.912 1.374 ( 1.180 1.749 -1.519) 2.599 1.416 ( -1.077 -0.970 -1.368) 1.993 1.476 ( 1.446 -1.094 1.245) 2.199 1.670 ( -3.801 -0.020 -0.307) 3.814 1.765 ( -1.563 0.262 1.360) 2.088 1.848 ( 3.676 0.146 -1.949) 4.163 1.969 ( 2.037 0.392 -0.342) 2.102 2.007 ( -1.554 -0.435 -1.044) 1.922 2.022 ( -0.857 0.144 -1.752) 1.956 2.142 ( 0.523 -1.486 1.077) 1.908 2.183 ( -0.930 0.114 0.655) 1.143 2.224 ( -0.512 -0.582 -0.969) 1.241 2.658 ( -1.378 -0.969 1.456) 2.227 2.714 ( 1.555 0.985 -0.298) 1.865 3.037 ( -0.858 -1.388 -0.199) 1.644 3.874 ( 1.213 0.168 -0.054) 1.226 4.059 ( 2.850 4.398 -2.690) 5.891 4.680 ( -4.340 -8.667 1.692) 9.839 4.997 ( 5.700 1.417 1.758) 6.131 5.162 ( -1.314 6.960 -6.718) 9.762 5.204 ( -2.383 -7.415 2.304) 8.122 5.555 ( -4.356 0.649 0.639) 4.451 5.985 ( -4.253 -6.619 -0.767) 7.905 6.180 ( -0.747 -5.217 0.256) 5.277 ======================= Grid point 119 (29/32) ======================= q-point: ( 0.29 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.498 ( 2.207 2.049 0.691) 3.089 0.538 ( 2.010 4.540 1.338) 5.142 0.563 ( -0.646 3.707 0.229) 3.770 0.625 ( 1.770 2.624 4.520) 5.518 0.669 ( 2.653 1.569 1.693) 3.517 0.723 ( 1.926 2.839 -4.707) 5.825 0.738 ( -0.510 2.714 1.029) 2.947 0.779 ( 0.061 1.248 0.912) 1.546 0.825 ( 2.409 1.010 -2.128) 3.369 0.860 ( 3.988 3.352 -1.473) 5.414 0.902 ( 0.140 -0.334 -0.803) 0.880 0.994 ( 1.480 2.151 0.645) 2.689 1.036 ( -3.531 1.958 3.891) 5.608 1.096 ( 1.124 3.681 -2.171) 4.419 1.105 ( -0.342 2.482 0.914) 2.667 1.219 ( 5.204 1.661 3.291) 6.377 1.257 ( -0.360 -2.232 -0.887) 2.429 1.330 ( 3.491 -3.130 -0.926) 4.779 1.396 ( 1.130 -0.685 -1.171) 1.766 1.400 ( -1.076 -0.283 -1.508) 1.874 1.491 ( 0.738 -0.253 0.302) 0.837 1.630 ( -2.472 2.940 1.509) 4.127 1.748 ( 0.755 -0.927 2.728) 2.979 1.887 ( -1.932 -2.286 0.926) 3.133 1.906 ( -0.195 -1.140 0.264) 1.186 2.009 ( -1.733 0.763 -0.961) 2.123 2.048 ( 1.035 2.617 -0.697) 2.899 2.135 ( -0.436 0.399 0.478) 0.760 2.177 ( 1.106 -1.318 -0.051) 1.721 2.202 ( -0.776 -1.280 -1.781) 2.326 2.621 ( -0.507 -2.010 -0.329) 2.099 2.785 ( 2.930 3.763 -0.010) 4.769 2.998 ( -1.701 -1.688 0.485) 2.445 3.890 ( 0.934 -0.876 0.380) 1.336 4.133 ( 0.943 3.070 -2.767) 4.239 4.494 ( -5.049 -7.367 0.765) 8.963 5.072 ( 4.055 -4.979 -2.338) 6.833 5.130 ( -3.095 -3.230 -1.168) 4.624 5.227 ( 4.173 6.455 3.203) 8.327 5.529 ( -3.804 6.968 0.050) 7.939 5.819 ( -7.576 -1.965 -0.376) 7.836 6.093 ( 0.852 -9.728 -1.524) 9.884 ======================= Grid point 120 (30/32) ======================= q-point: ( 0.43 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.524 ( -1.076 0.654 -0.445) 1.335 0.563 ( -3.812 3.944 0.778) 5.540 0.594 ( 0.306 1.513 1.958) 2.494 0.665 ( -0.380 -0.844 2.451) 2.620 0.688 ( 0.645 1.767 2.832) 3.400 0.742 ( -1.369 1.468 -0.607) 2.098 0.754 ( 0.332 0.054 -0.463) 0.572 0.807 ( -0.177 2.094 -0.063) 2.102 0.863 ( 0.670 -0.590 0.366) 0.965 0.875 ( 0.043 -0.864 -4.233) 4.320 0.938 ( -2.132 2.220 1.497) 3.423 1.032 ( -0.228 1.953 -2.724) 3.360 1.049 ( -0.139 4.040 -0.253) 4.051 1.099 ( 2.139 2.543 1.534) 3.660 1.165 ( 0.638 1.844 0.480) 2.009 1.169 ( -3.889 -5.094 -1.145) 6.510 1.280 ( 1.534 -2.801 1.647) 3.593 1.344 ( -0.508 -4.327 0.323) 4.369 1.403 ( 4.248 -2.863 -3.370) 6.132 1.422 ( 1.150 0.853 2.048) 2.499 1.473 ( -1.427 -1.873 0.292) 2.373 1.621 ( -2.152 5.410 0.946) 5.899 1.781 ( 1.825 -1.381 2.563) 3.436 1.825 ( 0.161 -0.674 0.408) 0.804 1.920 ( -0.000 2.426 2.774) 3.685 1.956 ( -3.682 0.637 -0.653) 3.793 2.102 ( 1.869 1.458 1.060) 2.597 2.130 ( -1.006 0.583 0.790) 1.406 2.162 ( -1.149 -1.576 -1.917) 2.735 2.197 ( 1.745 -1.347 -2.234) 3.138 2.609 ( 1.762 -2.208 -1.761) 3.329 2.847 ( -2.007 2.104 0.777) 3.010 2.961 ( 0.671 -0.471 0.624) 1.030 3.890 ( 0.427 -1.365 1.132) 1.825 4.155 ( -2.403 3.177 -2.141) 4.522 4.401 ( 2.134 -3.412 0.044) 4.025 5.033 ( -1.333 -4.930 2.248) 5.580 5.120 ( 6.607 -4.355 -5.431) 9.597 5.304 ( -6.781 6.195 6.284) 11.128 5.567 ( -0.066 10.673 -5.058) 11.811 5.727 ( -0.750 -0.755 0.612) 1.227 6.033 ( 3.771 -8.696 -1.235) 9.558 ======================= Grid point 122 (31/32) ======================= q-point: (-0.43 0.14 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.486 ( -3.627 0.767 1.218) 3.902 0.509 ( -5.620 2.863 1.946) 6.600 0.584 ( -2.561 0.263 3.869) 4.648 0.611 ( -4.053 -0.559 0.734) 4.156 0.673 ( -3.115 -1.189 1.566) 3.683 0.728 ( -0.457 -0.387 -3.066) 3.124 0.762 ( -0.792 -0.435 -0.199) 0.925 0.799 ( -1.330 0.485 -0.838) 1.645 0.832 ( -1.932 -2.380 -2.906) 4.224 0.859 ( -5.421 -1.489 -1.743) 5.886 0.896 ( 0.221 -0.257 -1.223) 1.269 0.991 ( -2.346 -0.056 0.218) 2.357 1.054 ( -3.911 1.798 0.908) 4.400 1.114 ( 0.395 0.685 -0.473) 0.921 1.139 ( -3.773 -0.746 -0.339) 3.861 1.171 ( 0.609 0.649 1.647) 1.872 1.262 ( 0.579 -2.569 2.654) 3.739 1.288 ( -0.550 -1.534 0.642) 1.751 1.389 ( -1.108 -0.833 -0.435) 1.453 1.419 ( -0.172 -0.142 -1.185) 1.206 1.469 ( -0.389 0.545 1.103) 1.291 1.665 ( 1.011 1.129 -1.680) 2.263 1.761 ( 1.460 -2.882 2.461) 4.061 1.883 ( -3.333 0.296 2.234) 4.023 1.892 ( 4.371 1.408 0.331) 4.604 1.974 ( 0.276 3.666 0.352) 3.694 2.092 ( -2.346 -2.051 -3.469) 4.663 2.118 ( -0.231 0.860 1.636) 1.863 2.169 ( 1.472 0.789 1.033) 1.963 2.211 ( 1.316 -1.255 -2.370) 2.987 2.632 ( 2.552 -1.564 -1.184) 3.219 2.772 ( -5.295 0.544 1.150) 5.446 3.001 ( 2.230 0.364 0.198) 2.268 3.881 ( -0.218 -0.545 1.164) 1.304 4.124 ( -3.262 1.429 -1.871) 4.023 4.494 ( 8.516 0.728 0.878) 8.592 5.002 ( 0.514 0.015 2.695) 2.744 5.162 ( -3.409 2.129 2.772) 4.882 5.233 ( 2.471 -4.848 -4.328) 6.953 5.600 ( -4.048 1.169 -5.536) 6.957 5.821 ( 5.950 6.903 0.544) 9.130 6.065 ( 7.533 -4.727 0.662) 8.918 ======================= Grid point 127 (32/32) ======================= q-point: ( 0.29 0.29 0.40) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 6.61e-05 6.61e-05 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.533 ( 0.853 1.072 -0.337) 1.411 0.601 ( 1.190 2.229 1.109) 2.759 0.618 ( 0.699 0.703 -0.298) 1.035 0.658 ( -0.092 -0.183 2.731) 2.738 0.704 ( 0.579 2.281 2.122) 3.169 0.755 ( -0.531 -1.145 -0.216) 1.281 0.792 ( 2.547 2.812 -1.495) 4.078 0.820 ( 0.549 1.269 -0.398) 1.439 0.856 ( -0.678 1.305 -1.233) 1.919 0.873 ( 0.525 -0.788 -0.847) 1.271 0.952 ( 2.735 4.566 1.544) 5.542 1.041 ( -0.559 1.695 3.147) 3.618 1.087 ( -0.234 2.086 0.189) 2.108 1.123 ( -0.940 -1.275 -0.118) 1.588 1.147 ( 3.216 -0.297 1.996) 3.797 1.191 ( -3.572 -1.927 2.186) 4.610 1.253 ( 4.796 -1.123 -4.619) 6.752 1.265 ( -2.039 1.178 -2.814) 3.669 1.359 ( -2.769 -2.953 -2.444) 4.729 1.417 ( 0.756 2.096 1.047) 2.462 1.466 ( -0.335 -1.857 1.480) 2.399 1.709 ( -0.383 -0.645 3.329) 3.412 1.726 ( 2.045 4.160 0.893) 4.720 1.825 ( -1.841 -3.362 0.930) 3.944 1.943 ( 0.978 3.147 2.550) 4.167 1.996 ( 0.587 -1.766 0.927) 2.079 2.098 ( -0.890 0.851 -0.920) 1.537 2.134 ( 1.175 0.547 0.486) 1.385 2.159 ( -0.163 -0.364 -0.526) 0.660 2.171 ( -0.959 -1.410 -2.238) 2.814 2.578 ( -0.992 -1.486 -2.703) 3.240 2.874 ( 2.555 3.977 0.807) 4.795 2.956 ( -1.515 -2.340 0.645) 2.861 3.875 ( -0.128 -0.404 1.241) 1.312 4.208 ( 2.571 3.988 -1.953) 5.131 4.348 ( -3.582 -5.951 -0.718) 6.982 4.996 ( 1.371 -1.116 -0.843) 1.958 5.049 ( -4.112 -3.541 -3.209) 6.304 5.404 ( 6.578 8.387 8.505) 13.637 5.669 ( -0.704 5.834 -3.057) 6.624 5.785 ( -1.475 -3.592 1.285) 4.090 5.858 ( -3.548 -9.067 -4.976) 10.934 =================== 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 3/10290 10.0 0.327 0.327 0.259 0.000 0.000 -0.000 3/10290 20.0 0.155 0.155 0.136 0.000 0.000 -0.000 3/10290 30.0 0.121 0.121 0.108 0.000 0.000 -0.000 3/10290 40.0 0.113 0.113 0.103 0.000 0.000 -0.000 3/10290 50.0 0.114 0.114 0.105 0.000 -0.000 -0.000 3/10290 60.0 0.116 0.116 0.108 0.000 -0.000 -0.000 3/10290 70.0 0.117 0.117 0.109 -0.000 -0.000 -0.000 3/10290 80.0 0.115 0.115 0.107 -0.000 -0.000 -0.000 3/10290 90.0 0.112 0.112 0.105 -0.000 -0.000 -0.000 3/10290 100.0 0.109 0.109 0.101 -0.000 -0.000 -0.000 3/10290 110.0 0.105 0.105 0.097 -0.000 -0.000 -0.000 3/10290 120.0 0.100 0.100 0.093 -0.000 -0.000 -0.000 3/10290 130.0 0.096 0.096 0.089 -0.000 -0.000 -0.000 3/10290 140.0 0.092 0.092 0.086 -0.000 -0.000 -0.000 3/10290 150.0 0.088 0.088 0.082 -0.000 -0.000 -0.000 3/10290 160.0 0.084 0.084 0.078 -0.000 -0.000 -0.000 3/10290 170.0 0.081 0.081 0.075 -0.000 -0.000 -0.000 3/10290 180.0 0.077 0.077 0.072 -0.000 -0.000 -0.000 3/10290 190.0 0.074 0.074 0.069 -0.000 -0.000 -0.000 3/10290 200.0 0.071 0.071 0.066 -0.000 -0.000 -0.000 3/10290 210.0 0.069 0.069 0.064 -0.000 -0.000 -0.000 3/10290 220.0 0.066 0.066 0.061 -0.000 -0.000 -0.000 3/10290 230.0 0.064 0.064 0.059 -0.000 -0.000 -0.000 3/10290 240.0 0.061 0.061 0.057 -0.000 -0.000 -0.000 3/10290 250.0 0.059 0.059 0.055 -0.000 -0.000 -0.000 3/10290 260.0 0.057 0.057 0.053 -0.000 -0.000 -0.000 3/10290 270.0 0.055 0.055 0.051 -0.000 -0.000 -0.000 3/10290 280.0 0.054 0.054 0.050 -0.000 -0.000 -0.000 3/10290 290.0 0.052 0.052 0.048 -0.000 -0.000 -0.000 3/10290 300.0 0.050 0.050 0.047 -0.000 -0.000 -0.000 3/10290 310.0 0.049 0.049 0.045 -0.000 -0.000 -0.000 3/10290 320.0 0.047 0.047 0.044 -0.000 -0.000 -0.000 3/10290 330.0 0.046 0.046 0.043 -0.000 -0.000 -0.000 3/10290 340.0 0.045 0.045 0.042 -0.000 -0.000 -0.000 3/10290 350.0 0.044 0.044 0.041 -0.000 -0.000 -0.000 3/10290 360.0 0.043 0.043 0.039 -0.000 -0.000 -0.000 3/10290 370.0 0.042 0.042 0.038 -0.000 -0.000 -0.000 3/10290 380.0 0.041 0.041 0.038 -0.000 -0.000 -0.000 3/10290 390.0 0.040 0.040 0.037 -0.000 -0.000 -0.000 3/10290 400.0 0.039 0.039 0.036 -0.000 -0.000 -0.000 3/10290 410.0 0.038 0.038 0.035 -0.000 -0.000 -0.000 3/10290 420.0 0.037 0.037 0.034 -0.000 -0.000 -0.000 3/10290 430.0 0.036 0.036 0.033 -0.000 -0.000 -0.000 3/10290 440.0 0.035 0.035 0.033 -0.000 -0.000 -0.000 3/10290 450.0 0.035 0.035 0.032 -0.000 -0.000 -0.000 3/10290 460.0 0.034 0.034 0.031 -0.000 -0.000 -0.000 3/10290 470.0 0.033 0.033 0.031 -0.000 -0.000 -0.000 3/10290 480.0 0.032 0.032 0.030 -0.000 -0.000 -0.000 3/10290 490.0 0.032 0.032 0.029 -0.000 -0.000 -0.000 3/10290 500.0 0.031 0.031 0.029 -0.000 -0.000 -0.000 3/10290 510.0 0.031 0.031 0.028 -0.000 -0.000 -0.000 3/10290 520.0 0.030 0.030 0.028 -0.000 -0.000 -0.000 3/10290 530.0 0.030 0.030 0.027 -0.000 -0.000 -0.000 3/10290 540.0 0.029 0.029 0.027 -0.000 -0.000 -0.000 3/10290 550.0 0.028 0.028 0.026 -0.000 -0.000 -0.000 3/10290 560.0 0.028 0.028 0.026 -0.000 -0.000 -0.000 3/10290 570.0 0.028 0.028 0.025 -0.000 -0.000 -0.000 3/10290 580.0 0.027 0.027 0.025 -0.000 -0.000 -0.000 3/10290 590.0 0.027 0.027 0.025 -0.000 -0.000 -0.000 3/10290 600.0 0.026 0.026 0.024 -0.000 -0.000 -0.000 3/10290 610.0 0.026 0.026 0.024 -0.000 -0.000 -0.000 3/10290 620.0 0.025 0.025 0.023 -0.000 -0.000 -0.000 3/10290 630.0 0.025 0.025 0.023 -0.000 -0.000 -0.000 3/10290 640.0 0.025 0.025 0.023 -0.000 -0.000 -0.000 3/10290 650.0 0.024 0.024 0.022 -0.000 -0.000 -0.000 3/10290 660.0 0.024 0.024 0.022 -0.000 -0.000 -0.000 3/10290 670.0 0.023 0.023 0.022 -0.000 -0.000 -0.000 3/10290 680.0 0.023 0.023 0.021 -0.000 -0.000 -0.000 3/10290 690.0 0.023 0.023 0.021 -0.000 -0.000 -0.000 3/10290 700.0 0.023 0.023 0.021 -0.000 -0.000 -0.000 3/10290 710.0 0.022 0.022 0.021 -0.000 -0.000 -0.000 3/10290 720.0 0.022 0.022 0.020 -0.000 -0.000 -0.000 3/10290 730.0 0.022 0.022 0.020 -0.000 -0.000 -0.000 3/10290 740.0 0.021 0.021 0.020 -0.000 -0.000 -0.000 3/10290 750.0 0.021 0.021 0.019 -0.000 -0.000 -0.000 3/10290 760.0 0.021 0.021 0.019 -0.000 -0.000 -0.000 3/10290 770.0 0.021 0.021 0.019 -0.000 -0.000 -0.000 3/10290 780.0 0.020 0.020 0.019 -0.000 -0.000 -0.000 3/10290 790.0 0.020 0.020 0.019 -0.000 -0.000 -0.000 3/10290 800.0 0.020 0.020 0.018 -0.000 -0.000 -0.000 3/10290 810.0 0.020 0.020 0.018 -0.000 -0.000 -0.000 3/10290 820.0 0.019 0.019 0.018 -0.000 -0.000 -0.000 3/10290 830.0 0.019 0.019 0.018 -0.000 -0.000 -0.000 3/10290 840.0 0.019 0.019 0.017 -0.000 -0.000 -0.000 3/10290 850.0 0.019 0.019 0.017 -0.000 -0.000 -0.000 3/10290 860.0 0.018 0.018 0.017 -0.000 -0.000 -0.000 3/10290 870.0 0.018 0.018 0.017 -0.000 -0.000 -0.000 3/10290 880.0 0.018 0.018 0.017 -0.000 -0.000 -0.000 3/10290 890.0 0.018 0.018 0.016 -0.000 -0.000 -0.000 3/10290 900.0 0.018 0.018 0.016 -0.000 -0.000 -0.000 3/10290 910.0 0.017 0.017 0.016 -0.000 -0.000 -0.000 3/10290 920.0 0.017 0.017 0.016 -0.000 -0.000 -0.000 3/10290 930.0 0.017 0.017 0.016 -0.000 -0.000 -0.000 3/10290 940.0 0.017 0.017 0.016 -0.000 -0.000 -0.000 3/10290 950.0 0.017 0.017 0.015 -0.000 -0.000 -0.000 3/10290 960.0 0.016 0.016 0.015 -0.000 -0.000 -0.000 3/10290 970.0 0.016 0.016 0.015 -0.000 -0.000 -0.000 3/10290 980.0 0.016 0.016 0.015 -0.000 -0.000 -0.000 3/10290 990.0 0.016 0.016 0.015 -0.000 -0.000 -0.000 3/10290 1000.0 0.016 0.016 0.015 -0.000 -0.000 -0.000 3/10290 Thermal conductivity related properties were written into "kappa-m775.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 19:53:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|