----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 05:22:33]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.916541571364514 0.000000000000000 0.000000000000000 b -3.958270785682257 6.855926110917247 0.000000000000000 c 0.000000000000000 0.000000000000000 4.449774790000000 Atomic positions (fractional): *1 Br 0.61448539396709 0.70026264978992 0.75000000000000 79.904 2 Br 0.91422274417717 0.61448539396709 0.25000000000000 79.904 3 Br 0.38551460603291 0.29973735021008 0.25000000000000 79.904 4 Br 0.08577725582283 0.38551460603291 0.75000000000000 79.904 5 Br 0.29973735021008 0.91422274417717 0.75000000000000 79.904 6 Br 0.70026264978992 0.08577725582283 0.25000000000000 79.904 *7 La 0.66666666666667 0.33333333333333 0.75000000000000 138.905 8 La 0.33333333333333 0.66666666666667 0.25000000000000 138.905 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.916541571364514 0.000000000000000 0.000000000000000 b -3.958270785682257 6.855926110917247 0.000000000000000 c 0.000000000000000 0.000000000000000 4.449774790000000 Atomic positions (fractional): *1 Br 0.61448539396709 0.70026264978992 0.75000000000000 79.904 > 1 2 Br 0.91422274417717 0.61448539396709 0.25000000000000 79.904 > 2 3 Br 0.38551460603291 0.29973735021008 0.25000000000000 79.904 > 3 4 Br 0.08577725582283 0.38551460603291 0.75000000000000 79.904 > 4 5 Br 0.29973735021008 0.91422274417717 0.75000000000000 79.904 > 5 6 Br 0.70026264978992 0.08577725582283 0.25000000000000 79.904 > 6 *7 La 0.66666666666667 0.33333333333333 0.75000000000000 138.905 > 7 8 La 0.33333333333333 0.66666666666667 0.25000000000000 138.905 > 8 -------------------------------- super cell -------------------------------- Lattice vectors: a 15.833083142729029 0.000000000000000 0.000000000000000 b -7.916541571364514 13.711852221834494 0.000000000000000 c 0.000000000000000 0.000000000000000 17.799099160000001 Atomic positions (fractional): *1 Br 0.30724269698355 0.35013132489496 0.18750000000000 79.904 > 1 2 Br 0.80724269698355 0.35013132489496 0.18750000000000 79.904 > 1 3 Br 0.30724269698355 0.85013132489496 0.18750000000000 79.904 > 1 4 Br 0.80724269698355 0.85013132489496 0.18750000000000 79.904 > 1 5 Br 0.30724269698355 0.35013132489496 0.43750000000000 79.904 > 1 6 Br 0.80724269698355 0.35013132489496 0.43750000000000 79.904 > 1 7 Br 0.30724269698355 0.85013132489496 0.43750000000000 79.904 > 1 8 Br 0.80724269698355 0.85013132489496 0.43750000000000 79.904 > 1 9 Br 0.30724269698355 0.35013132489496 0.68750000000000 79.904 > 1 10 Br 0.80724269698355 0.35013132489496 0.68750000000000 79.904 > 1 11 Br 0.30724269698355 0.85013132489496 0.68750000000000 79.904 > 1 12 Br 0.80724269698355 0.85013132489496 0.68750000000000 79.904 > 1 13 Br 0.30724269698355 0.35013132489496 0.93750000000000 79.904 > 1 14 Br 0.80724269698355 0.35013132489496 0.93750000000000 79.904 > 1 15 Br 0.30724269698355 0.85013132489496 0.93750000000000 79.904 > 1 16 Br 0.80724269698355 0.85013132489496 0.93750000000000 79.904 > 1 17 Br 0.45711137208859 0.30724269698355 0.06250000000000 79.904 > 2 18 Br 0.95711137208859 0.30724269698355 0.06250000000000 79.904 > 2 19 Br 0.45711137208859 0.80724269698355 0.06250000000000 79.904 > 2 20 Br 0.95711137208859 0.80724269698355 0.06250000000000 79.904 > 2 21 Br 0.45711137208859 0.30724269698355 0.31250000000000 79.904 > 2 22 Br 0.95711137208859 0.30724269698355 0.31250000000000 79.904 > 2 23 Br 0.45711137208859 0.80724269698355 0.31250000000000 79.904 > 2 24 Br 0.95711137208859 0.80724269698355 0.31250000000000 79.904 > 2 25 Br 0.45711137208859 0.30724269698355 0.56250000000000 79.904 > 2 26 Br 0.95711137208859 0.30724269698355 0.56250000000000 79.904 > 2 27 Br 0.45711137208859 0.80724269698355 0.56250000000000 79.904 > 2 28 Br 0.95711137208859 0.80724269698355 0.56250000000000 79.904 > 2 29 Br 0.45711137208859 0.30724269698355 0.81250000000000 79.904 > 2 30 Br 0.95711137208859 0.30724269698355 0.81250000000000 79.904 > 2 31 Br 0.45711137208859 0.80724269698355 0.81250000000000 79.904 > 2 32 Br 0.95711137208859 0.80724269698355 0.81250000000000 79.904 > 2 33 Br 0.19275730301645 0.14986867510504 0.06250000000000 79.904 > 3 34 Br 0.69275730301645 0.14986867510504 0.06250000000000 79.904 > 3 35 Br 0.19275730301645 0.64986867510504 0.06250000000000 79.904 > 3 36 Br 0.69275730301645 0.64986867510504 0.06250000000000 79.904 > 3 37 Br 0.19275730301645 0.14986867510504 0.31250000000000 79.904 > 3 38 Br 0.69275730301645 0.14986867510504 0.31250000000000 79.904 > 3 39 Br 0.19275730301645 0.64986867510504 0.31250000000000 79.904 > 3 40 Br 0.69275730301645 0.64986867510504 0.31250000000000 79.904 > 3 41 Br 0.19275730301645 0.14986867510504 0.56250000000000 79.904 > 3 42 Br 0.69275730301645 0.14986867510504 0.56250000000000 79.904 > 3 43 Br 0.19275730301645 0.64986867510504 0.56250000000000 79.904 > 3 44 Br 0.69275730301645 0.64986867510504 0.56250000000000 79.904 > 3 45 Br 0.19275730301645 0.14986867510504 0.81250000000000 79.904 > 3 46 Br 0.69275730301645 0.14986867510504 0.81250000000000 79.904 > 3 47 Br 0.19275730301645 0.64986867510504 0.81250000000000 79.904 > 3 48 Br 0.69275730301645 0.64986867510504 0.81250000000000 79.904 > 3 49 Br 0.04288862791141 0.19275730301645 0.18750000000000 79.904 > 4 50 Br 0.54288862791141 0.19275730301645 0.18750000000000 79.904 > 4 51 Br 0.04288862791141 0.69275730301645 0.18750000000000 79.904 > 4 52 Br 0.54288862791141 0.69275730301645 0.18750000000000 79.904 > 4 53 Br 0.04288862791141 0.19275730301645 0.43750000000000 79.904 > 4 54 Br 0.54288862791141 0.19275730301645 0.43750000000000 79.904 > 4 55 Br 0.04288862791141 0.69275730301645 0.43750000000000 79.904 > 4 56 Br 0.54288862791141 0.69275730301645 0.43750000000000 79.904 > 4 57 Br 0.04288862791141 0.19275730301645 0.68750000000000 79.904 > 4 58 Br 0.54288862791141 0.19275730301645 0.68750000000000 79.904 > 4 59 Br 0.04288862791141 0.69275730301645 0.68750000000000 79.904 > 4 60 Br 0.54288862791141 0.69275730301645 0.68750000000000 79.904 > 4 61 Br 0.04288862791141 0.19275730301645 0.93750000000000 79.904 > 4 62 Br 0.54288862791141 0.19275730301645 0.93750000000000 79.904 > 4 63 Br 0.04288862791141 0.69275730301645 0.93750000000000 79.904 > 4 64 Br 0.54288862791141 0.69275730301645 0.93750000000000 79.904 > 4 65 Br 0.14986867510504 0.45711137208859 0.18750000000000 79.904 > 5 66 Br 0.64986867510504 0.45711137208859 0.18750000000000 79.904 > 5 67 Br 0.14986867510504 0.95711137208859 0.18750000000000 79.904 > 5 68 Br 0.64986867510504 0.95711137208859 0.18750000000000 79.904 > 5 69 Br 0.14986867510504 0.45711137208859 0.43750000000000 79.904 > 5 70 Br 0.64986867510504 0.45711137208859 0.43750000000000 79.904 > 5 71 Br 0.14986867510504 0.95711137208859 0.43750000000000 79.904 > 5 72 Br 0.64986867510504 0.95711137208859 0.43750000000000 79.904 > 5 73 Br 0.14986867510504 0.45711137208859 0.68750000000000 79.904 > 5 74 Br 0.64986867510504 0.45711137208859 0.68750000000000 79.904 > 5 75 Br 0.14986867510504 0.95711137208859 0.68750000000000 79.904 > 5 76 Br 0.64986867510504 0.95711137208859 0.68750000000000 79.904 > 5 77 Br 0.14986867510504 0.45711137208859 0.93750000000000 79.904 > 5 78 Br 0.64986867510504 0.45711137208859 0.93750000000000 79.904 > 5 79 Br 0.14986867510504 0.95711137208859 0.93750000000000 79.904 > 5 80 Br 0.64986867510504 0.95711137208859 0.93750000000000 79.904 > 5 81 Br 0.35013132489496 0.04288862791141 0.06250000000000 79.904 > 6 82 Br 0.85013132489496 0.04288862791141 0.06250000000000 79.904 > 6 83 Br 0.35013132489496 0.54288862791141 0.06250000000000 79.904 > 6 84 Br 0.85013132489496 0.54288862791141 0.06250000000000 79.904 > 6 85 Br 0.35013132489496 0.04288862791141 0.31250000000000 79.904 > 6 86 Br 0.85013132489496 0.04288862791141 0.31250000000000 79.904 > 6 87 Br 0.35013132489496 0.54288862791141 0.31250000000000 79.904 > 6 88 Br 0.85013132489496 0.54288862791141 0.31250000000000 79.904 > 6 89 Br 0.35013132489496 0.04288862791141 0.56250000000000 79.904 > 6 90 Br 0.85013132489496 0.04288862791141 0.56250000000000 79.904 > 6 91 Br 0.35013132489496 0.54288862791141 0.56250000000000 79.904 > 6 92 Br 0.85013132489496 0.54288862791141 0.56250000000000 79.904 > 6 93 Br 0.35013132489496 0.04288862791141 0.81250000000000 79.904 > 6 94 Br 0.85013132489496 0.04288862791141 0.81250000000000 79.904 > 6 95 Br 0.35013132489496 0.54288862791141 0.81250000000000 79.904 > 6 96 Br 0.85013132489496 0.54288862791141 0.81250000000000 79.904 > 6 *97 La 0.33333333333333 0.16666666666667 0.18750000000000 138.905 > 7 98 La 0.83333333333333 0.16666666666667 0.18750000000000 138.905 > 7 99 La 0.33333333333333 0.66666666666667 0.18750000000000 138.905 > 7 100 La 0.83333333333333 0.66666666666667 0.18750000000000 138.905 > 7 101 La 0.33333333333333 0.16666666666667 0.43750000000000 138.905 > 7 102 La 0.83333333333333 0.16666666666667 0.43750000000000 138.905 > 7 103 La 0.33333333333333 0.66666666666667 0.43750000000000 138.905 > 7 104 La 0.83333333333333 0.66666666666667 0.43750000000000 138.905 > 7 105 La 0.33333333333333 0.16666666666667 0.68750000000000 138.905 > 7 106 La 0.83333333333333 0.16666666666667 0.68750000000000 138.905 > 7 107 La 0.33333333333333 0.66666666666667 0.68750000000000 138.905 > 7 108 La 0.83333333333333 0.66666666666667 0.68750000000000 138.905 > 7 109 La 0.33333333333333 0.16666666666667 0.93750000000000 138.905 > 7 110 La 0.83333333333333 0.16666666666667 0.93750000000000 138.905 > 7 111 La 0.33333333333333 0.66666666666667 0.93750000000000 138.905 > 7 112 La 0.83333333333333 0.66666666666667 0.93750000000000 138.905 > 7 113 La 0.16666666666667 0.33333333333333 0.06250000000000 138.905 > 8 114 La 0.66666666666667 0.33333333333333 0.06250000000000 138.905 > 8 115 La 0.16666666666667 0.83333333333333 0.06250000000000 138.905 > 8 116 La 0.66666666666667 0.83333333333333 0.06250000000000 138.905 > 8 117 La 0.16666666666667 0.33333333333333 0.31250000000000 138.905 > 8 118 La 0.66666666666667 0.33333333333333 0.31250000000000 138.905 > 8 119 La 0.16666666666667 0.83333333333333 0.31250000000000 138.905 > 8 120 La 0.66666666666667 0.83333333333333 0.31250000000000 138.905 > 8 121 La 0.16666666666667 0.33333333333333 0.56250000000000 138.905 > 8 122 La 0.66666666666667 0.33333333333333 0.56250000000000 138.905 > 8 123 La 0.16666666666667 0.83333333333333 0.56250000000000 138.905 > 8 124 La 0.66666666666667 0.83333333333333 0.56250000000000 138.905 > 8 125 La 0.16666666666667 0.33333333333333 0.81250000000000 138.905 > 8 126 La 0.66666666666667 0.33333333333333 0.81250000000000 138.905 > 8 127 La 0.16666666666667 0.83333333333333 0.81250000000000 138.905 > 8 128 La 0.66666666666667 0.83333333333333 0.81250000000000 138.905 > 8 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4901114 -0.0000138 0.0000000 0.0000138 4.4901114 0.0000000 0.0000000 0.0000000 4.9447302 -------------------------- Born effective charges -------------------------- 1 Br -1.5413510 0.4635514 0.0000000 0.5018926 -0.9277221 0.0000000 0.0000000 0.0000000 -1.5294323 2 Br -1.4991788 -0.5262407 0.0000000 -0.4878995 -0.9698943 0.0000000 0.0000000 0.0000000 -1.5294323 3 Br -1.5413510 0.4635514 0.0000000 0.5018926 -0.9277221 0.0000000 0.0000000 0.0000000 -1.5294323 4 Br -1.4991788 -0.5262407 0.0000000 -0.4878995 -0.9698943 0.0000000 0.0000000 0.0000000 -1.5294323 5 Br -0.6630798 0.0051775 0.0000000 0.0435187 -1.8059933 0.0000000 0.0000000 0.0000000 -1.5294323 6 Br -0.6630798 0.0051775 0.0000000 0.0435187 -1.8059933 0.0000000 0.0000000 0.0000000 -1.5294323 7 La 3.7036097 0.0575118 0.0000000 -0.0575118 3.7036096 0.0000000 0.0000000 0.0000000 4.5882970 8 La 3.7036097 0.0575118 0.0000000 -0.0575118 3.7036096 0.0000000 0.0000000 0.0000000 4.5882970 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 384/384 Permutation basis: 5136/5136 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 436 Number of blocks in projector: 210 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: 240 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 126 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 70 Use standard eigh solver. Tree of FC basis block matrices: - (436, 429), data: False |-- (70, 68), data: True |-- (126, 126), data: True |-- (240, 235), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.038 Solver_block: 80 / 80 - Time: 0.354 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.504 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (xx) -0.00000000 (xx) Permutation basis: 384/384 Permutation basis: 5136/5136 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 436 Number of blocks in projector: 210 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: 240 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 126 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 70 Use standard eigh solver. Tree of FC basis block matrices: - (436, 429), data: False |-- (70, 68), data: True |-- (126, 126), data: True |-- (240, 235), 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 05:22:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:22:40]------------------------- 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 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.916541571364514 0.000000000000000 0.000000000000000 b -3.958270785682257 6.855926110917247 0.000000000000000 c 0.000000000000000 0.000000000000000 4.449774790000000 Atomic positions (fractional): 1 Br 0.61448539396709 0.70026264978992 0.75000000000000 79.904 2 Br 0.91422274417717 0.61448539396709 0.25000000000000 79.904 3 Br 0.38551460603291 0.29973735021008 0.25000000000000 79.904 4 Br 0.08577725582283 0.38551460603291 0.75000000000000 79.904 5 Br 0.29973735021008 0.91422274417717 0.75000000000000 79.904 6 Br 0.70026264978992 0.08577725582283 0.25000000000000 79.904 7 La 0.66666666666667 0.33333333333333 0.75000000000000 138.905 8 La 0.33333333333333 0.66666666666667 0.25000000000000 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.833083142729029 0.000000000000000 0.000000000000000 b -7.916541571364514 13.711852221834494 0.000000000000000 c 0.000000000000000 0.000000000000000 17.799099160000001 Atomic positions (fractional): 1 Br 0.30724269698355 0.35013132489496 0.18750000000000 79.904 > 1 2 Br 0.80724269698355 0.35013132489496 0.18750000000000 79.904 > 1 3 Br 0.30724269698355 0.85013132489496 0.18750000000000 79.904 > 1 4 Br 0.80724269698355 0.85013132489496 0.18750000000000 79.904 > 1 5 Br 0.30724269698355 0.35013132489496 0.43750000000000 79.904 > 1 6 Br 0.80724269698355 0.35013132489496 0.43750000000000 79.904 > 1 7 Br 0.30724269698355 0.85013132489496 0.43750000000000 79.904 > 1 8 Br 0.80724269698355 0.85013132489496 0.43750000000000 79.904 > 1 9 Br 0.30724269698355 0.35013132489496 0.68750000000000 79.904 > 1 10 Br 0.80724269698355 0.35013132489496 0.68750000000000 79.904 > 1 11 Br 0.30724269698355 0.85013132489496 0.68750000000000 79.904 > 1 12 Br 0.80724269698355 0.85013132489496 0.68750000000000 79.904 > 1 13 Br 0.30724269698355 0.35013132489496 0.93750000000000 79.904 > 1 14 Br 0.80724269698355 0.35013132489496 0.93750000000000 79.904 > 1 15 Br 0.30724269698355 0.85013132489496 0.93750000000000 79.904 > 1 16 Br 0.80724269698355 0.85013132489496 0.93750000000000 79.904 > 1 17 Br 0.45711137208859 0.30724269698355 0.06250000000000 79.904 > 17 18 Br 0.95711137208859 0.30724269698355 0.06250000000000 79.904 > 17 19 Br 0.45711137208859 0.80724269698355 0.06250000000000 79.904 > 17 20 Br 0.95711137208859 0.80724269698355 0.06250000000000 79.904 > 17 21 Br 0.45711137208859 0.30724269698355 0.31250000000000 79.904 > 17 22 Br 0.95711137208859 0.30724269698355 0.31250000000000 79.904 > 17 23 Br 0.45711137208859 0.80724269698355 0.31250000000000 79.904 > 17 24 Br 0.95711137208859 0.80724269698355 0.31250000000000 79.904 > 17 25 Br 0.45711137208859 0.30724269698355 0.56250000000000 79.904 > 17 26 Br 0.95711137208859 0.30724269698355 0.56250000000000 79.904 > 17 27 Br 0.45711137208859 0.80724269698355 0.56250000000000 79.904 > 17 28 Br 0.95711137208859 0.80724269698355 0.56250000000000 79.904 > 17 29 Br 0.45711137208859 0.30724269698355 0.81250000000000 79.904 > 17 30 Br 0.95711137208859 0.30724269698355 0.81250000000000 79.904 > 17 31 Br 0.45711137208859 0.80724269698355 0.81250000000000 79.904 > 17 32 Br 0.95711137208859 0.80724269698355 0.81250000000000 79.904 > 17 33 Br 0.19275730301645 0.14986867510504 0.06250000000000 79.904 > 33 34 Br 0.69275730301645 0.14986867510504 0.06250000000000 79.904 > 33 35 Br 0.19275730301645 0.64986867510504 0.06250000000000 79.904 > 33 36 Br 0.69275730301645 0.64986867510504 0.06250000000000 79.904 > 33 37 Br 0.19275730301645 0.14986867510504 0.31250000000000 79.904 > 33 38 Br 0.69275730301645 0.14986867510504 0.31250000000000 79.904 > 33 39 Br 0.19275730301645 0.64986867510504 0.31250000000000 79.904 > 33 40 Br 0.69275730301645 0.64986867510504 0.31250000000000 79.904 > 33 41 Br 0.19275730301645 0.14986867510504 0.56250000000000 79.904 > 33 42 Br 0.69275730301645 0.14986867510504 0.56250000000000 79.904 > 33 43 Br 0.19275730301645 0.64986867510504 0.56250000000000 79.904 > 33 44 Br 0.69275730301645 0.64986867510504 0.56250000000000 79.904 > 33 45 Br 0.19275730301645 0.14986867510504 0.81250000000000 79.904 > 33 46 Br 0.69275730301645 0.14986867510504 0.81250000000000 79.904 > 33 47 Br 0.19275730301645 0.64986867510504 0.81250000000000 79.904 > 33 48 Br 0.69275730301645 0.64986867510504 0.81250000000000 79.904 > 33 49 Br 0.04288862791141 0.19275730301645 0.18750000000000 79.904 > 49 50 Br 0.54288862791141 0.19275730301645 0.18750000000000 79.904 > 49 51 Br 0.04288862791141 0.69275730301645 0.18750000000000 79.904 > 49 52 Br 0.54288862791141 0.69275730301645 0.18750000000000 79.904 > 49 53 Br 0.04288862791141 0.19275730301645 0.43750000000000 79.904 > 49 54 Br 0.54288862791141 0.19275730301645 0.43750000000000 79.904 > 49 55 Br 0.04288862791141 0.69275730301645 0.43750000000000 79.904 > 49 56 Br 0.54288862791141 0.69275730301645 0.43750000000000 79.904 > 49 57 Br 0.04288862791141 0.19275730301645 0.68750000000000 79.904 > 49 58 Br 0.54288862791141 0.19275730301645 0.68750000000000 79.904 > 49 59 Br 0.04288862791141 0.69275730301645 0.68750000000000 79.904 > 49 60 Br 0.54288862791141 0.69275730301645 0.68750000000000 79.904 > 49 61 Br 0.04288862791141 0.19275730301645 0.93750000000000 79.904 > 49 62 Br 0.54288862791141 0.19275730301645 0.93750000000000 79.904 > 49 63 Br 0.04288862791141 0.69275730301645 0.93750000000000 79.904 > 49 64 Br 0.54288862791141 0.69275730301645 0.93750000000000 79.904 > 49 65 Br 0.14986867510504 0.45711137208859 0.18750000000000 79.904 > 65 66 Br 0.64986867510504 0.45711137208859 0.18750000000000 79.904 > 65 67 Br 0.14986867510504 0.95711137208859 0.18750000000000 79.904 > 65 68 Br 0.64986867510504 0.95711137208859 0.18750000000000 79.904 > 65 69 Br 0.14986867510504 0.45711137208859 0.43750000000000 79.904 > 65 70 Br 0.64986867510504 0.45711137208859 0.43750000000000 79.904 > 65 71 Br 0.14986867510504 0.95711137208859 0.43750000000000 79.904 > 65 72 Br 0.64986867510504 0.95711137208859 0.43750000000000 79.904 > 65 73 Br 0.14986867510504 0.45711137208859 0.68750000000000 79.904 > 65 74 Br 0.64986867510504 0.45711137208859 0.68750000000000 79.904 > 65 75 Br 0.14986867510504 0.95711137208859 0.68750000000000 79.904 > 65 76 Br 0.64986867510504 0.95711137208859 0.68750000000000 79.904 > 65 77 Br 0.14986867510504 0.45711137208859 0.93750000000000 79.904 > 65 78 Br 0.64986867510504 0.45711137208859 0.93750000000000 79.904 > 65 79 Br 0.14986867510504 0.95711137208859 0.93750000000000 79.904 > 65 80 Br 0.64986867510504 0.95711137208859 0.93750000000000 79.904 > 65 81 Br 0.35013132489496 0.04288862791141 0.06250000000000 79.904 > 81 82 Br 0.85013132489496 0.04288862791141 0.06250000000000 79.904 > 81 83 Br 0.35013132489496 0.54288862791141 0.06250000000000 79.904 > 81 84 Br 0.85013132489496 0.54288862791141 0.06250000000000 79.904 > 81 85 Br 0.35013132489496 0.04288862791141 0.31250000000000 79.904 > 81 86 Br 0.85013132489496 0.04288862791141 0.31250000000000 79.904 > 81 87 Br 0.35013132489496 0.54288862791141 0.31250000000000 79.904 > 81 88 Br 0.85013132489496 0.54288862791141 0.31250000000000 79.904 > 81 89 Br 0.35013132489496 0.04288862791141 0.56250000000000 79.904 > 81 90 Br 0.85013132489496 0.04288862791141 0.56250000000000 79.904 > 81 91 Br 0.35013132489496 0.54288862791141 0.56250000000000 79.904 > 81 92 Br 0.85013132489496 0.54288862791141 0.56250000000000 79.904 > 81 93 Br 0.35013132489496 0.04288862791141 0.81250000000000 79.904 > 81 94 Br 0.85013132489496 0.04288862791141 0.81250000000000 79.904 > 81 95 Br 0.35013132489496 0.54288862791141 0.81250000000000 79.904 > 81 96 Br 0.85013132489496 0.54288862791141 0.81250000000000 79.904 > 81 97 La 0.33333333333333 0.16666666666667 0.18750000000000 138.905 > 97 98 La 0.83333333333333 0.16666666666667 0.18750000000000 138.905 > 97 99 La 0.33333333333333 0.66666666666667 0.18750000000000 138.905 > 97 100 La 0.83333333333333 0.66666666666667 0.18750000000000 138.905 > 97 101 La 0.33333333333333 0.16666666666667 0.43750000000000 138.905 > 97 102 La 0.83333333333333 0.16666666666667 0.43750000000000 138.905 > 97 103 La 0.33333333333333 0.66666666666667 0.43750000000000 138.905 > 97 104 La 0.83333333333333 0.66666666666667 0.43750000000000 138.905 > 97 105 La 0.33333333333333 0.16666666666667 0.68750000000000 138.905 > 97 106 La 0.83333333333333 0.16666666666667 0.68750000000000 138.905 > 97 107 La 0.33333333333333 0.66666666666667 0.68750000000000 138.905 > 97 108 La 0.83333333333333 0.66666666666667 0.68750000000000 138.905 > 97 109 La 0.33333333333333 0.16666666666667 0.93750000000000 138.905 > 97 110 La 0.83333333333333 0.16666666666667 0.93750000000000 138.905 > 97 111 La 0.33333333333333 0.66666666666667 0.93750000000000 138.905 > 97 112 La 0.83333333333333 0.66666666666667 0.93750000000000 138.905 > 97 113 La 0.16666666666667 0.33333333333333 0.06250000000000 138.905 > 113 114 La 0.66666666666667 0.33333333333333 0.06250000000000 138.905 > 113 115 La 0.16666666666667 0.83333333333333 0.06250000000000 138.905 > 113 116 La 0.66666666666667 0.83333333333333 0.06250000000000 138.905 > 113 117 La 0.16666666666667 0.33333333333333 0.31250000000000 138.905 > 113 118 La 0.66666666666667 0.33333333333333 0.31250000000000 138.905 > 113 119 La 0.16666666666667 0.83333333333333 0.31250000000000 138.905 > 113 120 La 0.66666666666667 0.83333333333333 0.31250000000000 138.905 > 113 121 La 0.16666666666667 0.33333333333333 0.56250000000000 138.905 > 113 122 La 0.66666666666667 0.33333333333333 0.56250000000000 138.905 > 113 123 La 0.16666666666667 0.83333333333333 0.56250000000000 138.905 > 113 124 La 0.66666666666667 0.83333333333333 0.56250000000000 138.905 > 113 125 La 0.16666666666667 0.33333333333333 0.81250000000000 138.905 > 113 126 La 0.66666666666667 0.33333333333333 0.81250000000000 138.905 > 113 127 La 0.16666666666667 0.83333333333333 0.81250000000000 138.905 > 113 128 La 0.66666666666667 0.83333333333333 0.81250000000000 138.905 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4901114 -0.0000138 0.0000000 0.0000138 4.4901114 0.0000000 0.0000000 0.0000000 4.9447302 -------------------------- Born effective charges -------------------------- 1 Br -1.5413510 0.4635514 0.0000000 0.5018926 -0.9277221 0.0000000 0.0000000 0.0000000 -1.5294323 2 Br -1.4991788 -0.5262407 0.0000000 -0.4878995 -0.9698943 0.0000000 0.0000000 0.0000000 -1.5294323 3 Br -1.5413510 0.4635514 0.0000000 0.5018926 -0.9277221 0.0000000 0.0000000 0.0000000 -1.5294323 4 Br -1.4991788 -0.5262407 0.0000000 -0.4878995 -0.9698943 0.0000000 0.0000000 0.0000000 -1.5294323 5 Br -0.6630798 0.0051775 0.0000000 0.0435187 -1.8059933 0.0000000 0.0000000 0.0000000 -1.5294323 6 Br -0.6630798 0.0051775 0.0000000 0.0435187 -1.8059933 0.0000000 0.0000000 0.0000000 -1.5294323 7 La 3.7036097 0.0575118 0.0000000 -0.0575118 3.7036096 0.0000000 0.0000000 0.0000000 4.5882970 8 La 3.7036097 0.0575118 0.0000000 -0.0575118 3.7036096 0.0000000 0.0000000 0.0000000 4.5882970 ---------------------------------------------------------------------------- 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000014 (xxy) -0.00000014 (xxy) -0.00000014 (xyx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000160 (xy) -0.00000160 (xy) 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 05:22:47]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 05:22:48]------------------------- 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 4] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3/m (176) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.916541571364514 0.000000000000000 0.000000000000000 b -3.958270785682257 6.855926110917247 0.000000000000000 c 0.000000000000000 0.000000000000000 4.449774790000000 Atomic positions (fractional): 1 Br 0.61448539396709 0.70026264978992 0.75000000000000 79.904 2 Br 0.91422274417717 0.61448539396709 0.25000000000000 79.904 3 Br 0.38551460603291 0.29973735021008 0.25000000000000 79.904 4 Br 0.08577725582283 0.38551460603291 0.75000000000000 79.904 5 Br 0.29973735021008 0.91422274417717 0.75000000000000 79.904 6 Br 0.70026264978992 0.08577725582283 0.25000000000000 79.904 7 La 0.66666666666667 0.33333333333333 0.75000000000000 138.905 8 La 0.33333333333333 0.66666666666667 0.25000000000000 138.905 -------------------------------- supercell --------------------------------- Lattice vectors: a 15.833083142729029 0.000000000000000 0.000000000000000 b -7.916541571364514 13.711852221834494 0.000000000000000 c 0.000000000000000 0.000000000000000 17.799099160000001 Atomic positions (fractional): 1 Br 0.30724269698355 0.35013132489496 0.18750000000000 79.904 > 1 2 Br 0.80724269698355 0.35013132489496 0.18750000000000 79.904 > 1 3 Br 0.30724269698355 0.85013132489496 0.18750000000000 79.904 > 1 4 Br 0.80724269698355 0.85013132489496 0.18750000000000 79.904 > 1 5 Br 0.30724269698355 0.35013132489496 0.43750000000000 79.904 > 1 6 Br 0.80724269698355 0.35013132489496 0.43750000000000 79.904 > 1 7 Br 0.30724269698355 0.85013132489496 0.43750000000000 79.904 > 1 8 Br 0.80724269698355 0.85013132489496 0.43750000000000 79.904 > 1 9 Br 0.30724269698355 0.35013132489496 0.68750000000000 79.904 > 1 10 Br 0.80724269698355 0.35013132489496 0.68750000000000 79.904 > 1 11 Br 0.30724269698355 0.85013132489496 0.68750000000000 79.904 > 1 12 Br 0.80724269698355 0.85013132489496 0.68750000000000 79.904 > 1 13 Br 0.30724269698355 0.35013132489496 0.93750000000000 79.904 > 1 14 Br 0.80724269698355 0.35013132489496 0.93750000000000 79.904 > 1 15 Br 0.30724269698355 0.85013132489496 0.93750000000000 79.904 > 1 16 Br 0.80724269698355 0.85013132489496 0.93750000000000 79.904 > 1 17 Br 0.45711137208859 0.30724269698355 0.06250000000000 79.904 > 17 18 Br 0.95711137208859 0.30724269698355 0.06250000000000 79.904 > 17 19 Br 0.45711137208859 0.80724269698355 0.06250000000000 79.904 > 17 20 Br 0.95711137208859 0.80724269698355 0.06250000000000 79.904 > 17 21 Br 0.45711137208859 0.30724269698355 0.31250000000000 79.904 > 17 22 Br 0.95711137208859 0.30724269698355 0.31250000000000 79.904 > 17 23 Br 0.45711137208859 0.80724269698355 0.31250000000000 79.904 > 17 24 Br 0.95711137208859 0.80724269698355 0.31250000000000 79.904 > 17 25 Br 0.45711137208859 0.30724269698355 0.56250000000000 79.904 > 17 26 Br 0.95711137208859 0.30724269698355 0.56250000000000 79.904 > 17 27 Br 0.45711137208859 0.80724269698355 0.56250000000000 79.904 > 17 28 Br 0.95711137208859 0.80724269698355 0.56250000000000 79.904 > 17 29 Br 0.45711137208859 0.30724269698355 0.81250000000000 79.904 > 17 30 Br 0.95711137208859 0.30724269698355 0.81250000000000 79.904 > 17 31 Br 0.45711137208859 0.80724269698355 0.81250000000000 79.904 > 17 32 Br 0.95711137208859 0.80724269698355 0.81250000000000 79.904 > 17 33 Br 0.19275730301645 0.14986867510504 0.06250000000000 79.904 > 33 34 Br 0.69275730301645 0.14986867510504 0.06250000000000 79.904 > 33 35 Br 0.19275730301645 0.64986867510504 0.06250000000000 79.904 > 33 36 Br 0.69275730301645 0.64986867510504 0.06250000000000 79.904 > 33 37 Br 0.19275730301645 0.14986867510504 0.31250000000000 79.904 > 33 38 Br 0.69275730301645 0.14986867510504 0.31250000000000 79.904 > 33 39 Br 0.19275730301645 0.64986867510504 0.31250000000000 79.904 > 33 40 Br 0.69275730301645 0.64986867510504 0.31250000000000 79.904 > 33 41 Br 0.19275730301645 0.14986867510504 0.56250000000000 79.904 > 33 42 Br 0.69275730301645 0.14986867510504 0.56250000000000 79.904 > 33 43 Br 0.19275730301645 0.64986867510504 0.56250000000000 79.904 > 33 44 Br 0.69275730301645 0.64986867510504 0.56250000000000 79.904 > 33 45 Br 0.19275730301645 0.14986867510504 0.81250000000000 79.904 > 33 46 Br 0.69275730301645 0.14986867510504 0.81250000000000 79.904 > 33 47 Br 0.19275730301645 0.64986867510504 0.81250000000000 79.904 > 33 48 Br 0.69275730301645 0.64986867510504 0.81250000000000 79.904 > 33 49 Br 0.04288862791141 0.19275730301645 0.18750000000000 79.904 > 49 50 Br 0.54288862791141 0.19275730301645 0.18750000000000 79.904 > 49 51 Br 0.04288862791141 0.69275730301645 0.18750000000000 79.904 > 49 52 Br 0.54288862791141 0.69275730301645 0.18750000000000 79.904 > 49 53 Br 0.04288862791141 0.19275730301645 0.43750000000000 79.904 > 49 54 Br 0.54288862791141 0.19275730301645 0.43750000000000 79.904 > 49 55 Br 0.04288862791141 0.69275730301645 0.43750000000000 79.904 > 49 56 Br 0.54288862791141 0.69275730301645 0.43750000000000 79.904 > 49 57 Br 0.04288862791141 0.19275730301645 0.68750000000000 79.904 > 49 58 Br 0.54288862791141 0.19275730301645 0.68750000000000 79.904 > 49 59 Br 0.04288862791141 0.69275730301645 0.68750000000000 79.904 > 49 60 Br 0.54288862791141 0.69275730301645 0.68750000000000 79.904 > 49 61 Br 0.04288862791141 0.19275730301645 0.93750000000000 79.904 > 49 62 Br 0.54288862791141 0.19275730301645 0.93750000000000 79.904 > 49 63 Br 0.04288862791141 0.69275730301645 0.93750000000000 79.904 > 49 64 Br 0.54288862791141 0.69275730301645 0.93750000000000 79.904 > 49 65 Br 0.14986867510504 0.45711137208859 0.18750000000000 79.904 > 65 66 Br 0.64986867510504 0.45711137208859 0.18750000000000 79.904 > 65 67 Br 0.14986867510504 0.95711137208859 0.18750000000000 79.904 > 65 68 Br 0.64986867510504 0.95711137208859 0.18750000000000 79.904 > 65 69 Br 0.14986867510504 0.45711137208859 0.43750000000000 79.904 > 65 70 Br 0.64986867510504 0.45711137208859 0.43750000000000 79.904 > 65 71 Br 0.14986867510504 0.95711137208859 0.43750000000000 79.904 > 65 72 Br 0.64986867510504 0.95711137208859 0.43750000000000 79.904 > 65 73 Br 0.14986867510504 0.45711137208859 0.68750000000000 79.904 > 65 74 Br 0.64986867510504 0.45711137208859 0.68750000000000 79.904 > 65 75 Br 0.14986867510504 0.95711137208859 0.68750000000000 79.904 > 65 76 Br 0.64986867510504 0.95711137208859 0.68750000000000 79.904 > 65 77 Br 0.14986867510504 0.45711137208859 0.93750000000000 79.904 > 65 78 Br 0.64986867510504 0.45711137208859 0.93750000000000 79.904 > 65 79 Br 0.14986867510504 0.95711137208859 0.93750000000000 79.904 > 65 80 Br 0.64986867510504 0.95711137208859 0.93750000000000 79.904 > 65 81 Br 0.35013132489496 0.04288862791141 0.06250000000000 79.904 > 81 82 Br 0.85013132489496 0.04288862791141 0.06250000000000 79.904 > 81 83 Br 0.35013132489496 0.54288862791141 0.06250000000000 79.904 > 81 84 Br 0.85013132489496 0.54288862791141 0.06250000000000 79.904 > 81 85 Br 0.35013132489496 0.04288862791141 0.31250000000000 79.904 > 81 86 Br 0.85013132489496 0.04288862791141 0.31250000000000 79.904 > 81 87 Br 0.35013132489496 0.54288862791141 0.31250000000000 79.904 > 81 88 Br 0.85013132489496 0.54288862791141 0.31250000000000 79.904 > 81 89 Br 0.35013132489496 0.04288862791141 0.56250000000000 79.904 > 81 90 Br 0.85013132489496 0.04288862791141 0.56250000000000 79.904 > 81 91 Br 0.35013132489496 0.54288862791141 0.56250000000000 79.904 > 81 92 Br 0.85013132489496 0.54288862791141 0.56250000000000 79.904 > 81 93 Br 0.35013132489496 0.04288862791141 0.81250000000000 79.904 > 81 94 Br 0.85013132489496 0.04288862791141 0.81250000000000 79.904 > 81 95 Br 0.35013132489496 0.54288862791141 0.81250000000000 79.904 > 81 96 Br 0.85013132489496 0.54288862791141 0.81250000000000 79.904 > 81 97 La 0.33333333333333 0.16666666666667 0.18750000000000 138.905 > 97 98 La 0.83333333333333 0.16666666666667 0.18750000000000 138.905 > 97 99 La 0.33333333333333 0.66666666666667 0.18750000000000 138.905 > 97 100 La 0.83333333333333 0.66666666666667 0.18750000000000 138.905 > 97 101 La 0.33333333333333 0.16666666666667 0.43750000000000 138.905 > 97 102 La 0.83333333333333 0.16666666666667 0.43750000000000 138.905 > 97 103 La 0.33333333333333 0.66666666666667 0.43750000000000 138.905 > 97 104 La 0.83333333333333 0.66666666666667 0.43750000000000 138.905 > 97 105 La 0.33333333333333 0.16666666666667 0.68750000000000 138.905 > 97 106 La 0.83333333333333 0.16666666666667 0.68750000000000 138.905 > 97 107 La 0.33333333333333 0.66666666666667 0.68750000000000 138.905 > 97 108 La 0.83333333333333 0.66666666666667 0.68750000000000 138.905 > 97 109 La 0.33333333333333 0.16666666666667 0.93750000000000 138.905 > 97 110 La 0.83333333333333 0.16666666666667 0.93750000000000 138.905 > 97 111 La 0.33333333333333 0.66666666666667 0.93750000000000 138.905 > 97 112 La 0.83333333333333 0.66666666666667 0.93750000000000 138.905 > 97 113 La 0.16666666666667 0.33333333333333 0.06250000000000 138.905 > 113 114 La 0.66666666666667 0.33333333333333 0.06250000000000 138.905 > 113 115 La 0.16666666666667 0.83333333333333 0.06250000000000 138.905 > 113 116 La 0.66666666666667 0.83333333333333 0.06250000000000 138.905 > 113 117 La 0.16666666666667 0.33333333333333 0.31250000000000 138.905 > 113 118 La 0.66666666666667 0.33333333333333 0.31250000000000 138.905 > 113 119 La 0.16666666666667 0.83333333333333 0.31250000000000 138.905 > 113 120 La 0.66666666666667 0.83333333333333 0.31250000000000 138.905 > 113 121 La 0.16666666666667 0.33333333333333 0.56250000000000 138.905 > 113 122 La 0.66666666666667 0.33333333333333 0.56250000000000 138.905 > 113 123 La 0.16666666666667 0.83333333333333 0.56250000000000 138.905 > 113 124 La 0.66666666666667 0.83333333333333 0.56250000000000 138.905 > 113 125 La 0.16666666666667 0.33333333333333 0.81250000000000 138.905 > 113 126 La 0.66666666666667 0.33333333333333 0.81250000000000 138.905 > 113 127 La 0.16666666666667 0.83333333333333 0.81250000000000 138.905 > 113 128 La 0.66666666666667 0.83333333333333 0.81250000000000 138.905 > 113 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.4901114 -0.0000138 0.0000000 0.0000138 4.4901114 0.0000000 0.0000000 0.0000000 4.9447302 -------------------------- Born effective charges -------------------------- 1 Br -1.5413510 0.4635514 0.0000000 0.5018926 -0.9277221 0.0000000 0.0000000 0.0000000 -1.5294323 2 Br -1.4991788 -0.5262407 0.0000000 -0.4878995 -0.9698943 0.0000000 0.0000000 0.0000000 -1.5294323 3 Br -1.5413510 0.4635514 0.0000000 0.5018926 -0.9277221 0.0000000 0.0000000 0.0000000 -1.5294323 4 Br -1.4991788 -0.5262407 0.0000000 -0.4878995 -0.9698943 0.0000000 0.0000000 0.0000000 -1.5294323 5 Br -0.6630798 0.0051775 0.0000000 0.0435187 -1.8059933 0.0000000 0.0000000 0.0000000 -1.5294323 6 Br -0.6630798 0.0051775 0.0000000 0.0435187 -1.8059933 0.0000000 0.0000000 0.0000000 -1.5294323 7 La 3.7036097 0.0575118 0.0000000 -0.0575118 3.7036096 0.0000000 0.0000000 0.0000000 4.5882970 8 La 3.7036097 0.0575118 0.0000000 -0.0575118 3.7036096 0.0000000 0.0000000 0.0000000 4.5882970 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000014 (xxy) -0.00000014 (xxy) -0.00000014 (xyx) 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 11 ] 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: 0.67, Number of G-points: 269, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/54) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 54 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 2.181 ( 0.000 0.000 0.000) 0.000 2.220 ( 0.000 0.000 0.000) 0.000 2.220 ( 0.000 0.000 0.000) 0.000 2.270 ( 0.000 0.000 0.000) 0.000 3.105 ( 0.000 0.000 0.000) 0.000 3.105 ( 0.000 0.000 0.000) 0.000 3.229 ( 0.000 0.000 0.000) 0.000 3.410 ( 0.000 0.000 0.000) 0.000 3.410 ( 0.000 0.000 0.000) 0.000 3.460 ( 0.000 0.000 0.000) 0.000 3.460 ( 0.000 0.000 0.000) 0.000 3.704 ( 0.000 0.000 0.000) 0.000 3.867 ( 0.000 0.000 0.000) 0.000 3.874 ( 0.000 0.000 0.000) 0.000 3.874 ( 0.000 0.000 0.000) 0.000 3.994 ( 0.000 0.000 0.000) 0.000 3.994 ( 0.000 0.000 0.000) 0.000 4.159 ( 0.000 0.000 0.000) 0.000 4.159 ( 0.000 0.000 0.000) 0.000 4.342 ( 0.000 0.000 0.000) 0.000 4.691 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/54) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.332 ( 13.567 7.231 0.000) 15.374 0.451 ( 18.395 10.621 0.000) 21.241 0.627 ( 25.274 14.945 0.000) 29.363 2.039 ( -7.622 -4.616 0.000) 8.911 2.134 ( -3.922 -2.265 0.000) 4.529 2.210 ( -0.970 -0.296 0.000) 1.014 2.448 ( 7.621 4.323 0.000) 8.762 3.060 ( -3.202 -1.811 0.000) 3.678 3.086 ( -1.292 -0.787 0.000) 1.513 3.133 ( -7.159 -4.033 0.000) 8.217 3.345 ( -5.454 -3.408 0.000) 6.431 3.438 ( -1.441 -0.812 0.000) 1.654 3.495 ( 2.459 1.403 0.000) 2.831 3.514 ( -1.837 -0.607 0.000) 1.935 3.759 ( -6.270 -5.194 0.000) 8.142 3.762 ( 4.256 2.458 0.000) 4.915 3.857 ( -1.191 -0.589 0.000) 1.329 3.885 ( 0.930 0.606 0.000) 1.111 4.051 ( 2.880 3.237 0.000) 4.333 4.178 ( -0.583 4.122 0.000) 4.163 4.259 ( 9.123 0.014 0.000) 9.123 4.323 ( -1.611 -0.930 0.000) 1.860 4.756 ( 4.367 2.902 0.000) 5.243 5.329 ( -2.417 -1.430 0.000) 2.808 ======================= Grid point 2 (3/54) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.619 ( 10.596 4.458 0.000) 11.496 0.875 ( 16.497 9.526 0.000) 19.050 1.206 ( 21.608 13.977 0.000) 25.734 1.893 ( -3.397 -3.308 0.000) 4.741 1.993 ( -7.561 -4.368 0.000) 8.732 2.168 ( -3.646 -0.752 0.000) 3.722 2.598 ( 4.948 1.650 0.000) 5.215 2.934 ( -9.119 -3.398 0.000) 9.731 2.979 ( -3.130 -1.697 0.000) 3.560 3.055 ( -1.068 -0.756 0.000) 1.308 3.182 ( -6.013 -5.176 0.000) 7.934 3.405 ( -1.218 -0.634 0.000) 1.373 3.479 ( -1.631 -0.515 0.000) 1.710 3.555 ( 2.217 1.239 0.000) 2.540 3.601 ( -5.073 -3.890 0.000) 6.393 3.819 ( -1.767 -1.136 0.000) 2.101 3.882 ( 5.313 3.071 0.000) 6.137 3.906 ( 0.618 0.464 0.000) 0.773 4.145 ( 2.567 4.223 0.000) 4.942 4.212 ( 0.110 3.087 0.000) 3.089 4.267 ( -2.950 -1.704 0.000) 3.407 4.426 ( 8.723 -0.789 0.000) 8.759 4.863 ( 3.100 3.200 0.000) 4.456 5.260 ( -2.803 -1.857 0.000) 3.362 ======================= Grid point 3 (4/54) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( 3.803 1.115 0.000) 3.963 1.212 ( 9.886 5.710 0.000) 11.417 1.671 ( 13.509 12.423 0.000) 18.353 1.800 ( -6.907 -3.992 0.000) 7.978 1.848 ( 2.007 -5.310 0.000) 5.677 2.042 ( -8.524 -1.824 0.000) 8.717 2.632 ( 0.166 -3.074 0.000) 3.078 2.801 ( -3.792 1.968 0.000) 4.272 2.925 ( -1.230 -0.647 0.000) 1.389 3.037 ( -0.318 -0.269 0.000) 0.416 3.066 ( -1.555 -2.906 0.000) 3.296 3.384 ( -0.476 -0.232 0.000) 0.529 3.444 ( -0.968 -0.807 0.000) 1.260 3.514 ( -1.888 -0.651 0.000) 1.997 3.592 ( 0.827 0.456 0.000) 0.945 3.782 ( -0.880 -0.671 0.000) 1.107 3.917 ( 0.205 0.196 0.000) 0.283 3.998 ( 3.658 2.115 0.000) 4.225 4.191 ( -2.773 -1.602 0.000) 3.203 4.204 ( 0.632 1.244 0.000) 1.396 4.247 ( 0.507 1.823 0.000) 1.892 4.532 ( 3.576 -0.815 0.000) 3.668 4.921 ( 0.603 1.460 0.000) 1.580 5.209 ( -1.010 -0.852 0.000) 1.321 ======================= Grid point 8 (5/54) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.603 ( 7.613 15.953 0.000) 17.677 0.767 ( 10.011 17.339 0.000) 20.021 1.024 ( 12.718 19.789 0.000) 23.524 1.934 ( -3.036 -3.664 0.000) 4.758 2.040 ( -3.864 -6.689 0.000) 7.725 2.173 ( -1.121 -3.705 0.000) 3.871 2.567 ( 2.805 5.941 0.000) 6.570 2.987 ( -2.405 -4.279 0.000) 4.909 2.995 ( -3.695 -8.250 0.000) 9.040 3.080 ( -0.070 0.034 0.000) 0.077 3.226 ( -5.313 -7.074 0.000) 8.847 3.396 ( -1.447 -2.598 0.000) 2.974 3.476 ( -0.805 -2.240 0.000) 2.380 3.554 ( 1.949 3.429 0.000) 3.944 3.648 ( -4.172 -5.035 0.000) 6.539 3.814 ( -1.811 -3.173 0.000) 3.654 3.846 ( 2.939 5.084 0.000) 5.872 3.922 ( 0.958 1.968 0.000) 2.189 4.149 ( 6.412 1.775 0.000) 6.653 4.165 ( 0.849 0.784 0.000) 1.155 4.285 ( -1.537 -2.662 0.000) 3.074 4.393 ( 0.725 10.517 0.000) 10.542 4.848 ( 3.546 4.148 0.000) 5.457 5.267 ( -2.551 -4.100 0.000) 4.828 ======================= Grid point 9 (6/54) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.864 ( 0.738 17.627 0.000) 17.643 1.121 ( 10.485 13.172 0.000) 16.835 1.432 ( 17.165 5.066 0.000) 17.897 1.864 ( -6.612 -7.930 0.000) 10.325 1.875 ( -3.647 1.510 0.000) 3.947 2.090 ( -1.753 -5.885 0.000) 6.140 2.629 ( -0.407 2.219 0.000) 2.256 2.900 ( -2.078 -0.077 0.000) 2.079 2.909 ( -1.069 -3.867 0.000) 4.012 3.040 ( -4.675 -7.672 0.000) 8.984 3.083 ( -1.239 2.777 0.000) 3.041 3.348 ( 0.224 -4.082 0.000) 4.088 3.435 ( -0.732 -2.611 0.000) 2.712 3.555 ( -2.542 -1.057 0.000) 2.752 3.614 ( 0.435 3.521 0.000) 3.547 3.745 ( -0.349 -5.201 0.000) 5.213 3.946 ( -0.927 2.678 0.000) 2.834 3.958 ( 3.826 3.997 0.000) 5.533 4.166 ( 3.175 -5.379 0.000) 6.247 4.216 ( -2.554 -3.137 0.000) 4.045 4.280 ( 0.174 7.435 0.000) 7.437 4.537 ( 2.971 10.320 0.000) 10.739 4.922 ( 0.782 1.137 0.000) 1.380 5.176 ( -0.842 -5.883 0.000) 5.943 ======================= Grid point 10 (7/54) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.978 ( -7.598 15.777 0.000) 17.511 1.332 ( -2.938 5.081 0.000) 5.870 1.662 ( -1.316 -10.214 0.000) 10.298 1.716 ( 2.086 -3.601 0.000) 4.162 1.808 ( 10.756 -4.311 0.000) 11.587 2.035 ( -5.371 4.497 0.000) 7.005 2.672 ( 1.849 6.282 0.000) 6.549 2.797 ( -6.362 -2.391 0.000) 6.797 2.878 ( 1.467 -2.604 0.000) 2.989 3.008 ( 4.826 -2.585 0.000) 5.475 3.088 ( -2.216 3.957 0.000) 4.536 3.327 ( 2.418 -4.270 0.000) 4.907 3.414 ( 1.231 -1.686 0.000) 2.088 3.519 ( -1.384 1.141 0.000) 1.794 3.637 ( -1.593 2.784 0.000) 3.207 3.715 ( 3.014 -4.759 0.000) 5.633 3.950 ( -1.532 2.671 0.000) 3.079 4.033 ( -0.625 1.077 0.000) 1.245 4.157 ( 0.818 -1.415 0.000) 1.634 4.161 ( 2.870 -6.365 0.000) 6.982 4.307 ( -5.142 7.060 0.000) 8.734 4.669 ( -2.507 10.216 0.000) 10.519 4.898 ( -0.416 -3.412 0.000) 3.438 5.142 ( 3.516 -5.198 0.000) 6.276 ======================= Grid point 12 (8/54) ======================= q-point: (-0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( -15.809 7.591 0.000) 17.538 1.121 ( -16.648 -2.492 0.000) 16.834 1.389 ( -11.490 -10.523 0.000) 15.581 1.864 ( 10.172 1.757 0.000) 10.323 1.933 ( -3.847 0.664 0.000) 3.904 2.043 ( 9.213 0.738 0.000) 9.242 2.678 ( -4.451 -2.038 0.000) 4.895 2.821 ( 6.056 5.894 0.000) 8.451 2.908 ( 3.852 -0.953 0.000) 3.968 3.084 ( -1.760 2.389 0.000) 2.967 3.090 ( 6.812 -1.393 0.000) 6.953 3.347 ( 3.415 -2.197 0.000) 4.061 3.437 ( 2.305 -0.861 0.000) 2.461 3.548 ( 3.098 1.964 0.000) 3.668 3.615 ( -3.253 1.362 0.000) 3.527 3.749 ( 4.509 -2.419 0.000) 5.117 3.947 ( -1.884 2.360 0.000) 3.020 3.958 ( -5.375 -1.312 0.000) 5.533 4.141 ( 1.491 -4.122 0.000) 4.384 4.216 ( 3.993 0.643 0.000) 4.044 4.255 ( -6.847 4.248 0.000) 8.057 4.600 ( -9.507 -0.031 0.000) 9.507 4.891 ( -0.530 0.948 0.000) 1.086 5.183 ( 5.230 -2.389 0.000) 5.750 ======================= Grid point 17 (9/54) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( 6.790 16.778 0.000) 18.100 1.392 ( 6.886 11.921 0.000) 13.767 1.456 ( 5.369 1.417 0.000) 5.553 1.672 ( -5.682 -9.835 0.000) 11.359 1.725 ( -10.694 -14.881 0.000) 18.325 2.106 ( 3.053 4.360 0.000) 5.323 2.716 ( -0.077 5.530 0.000) 5.530 2.848 ( -0.940 -1.649 0.000) 1.898 2.856 ( 6.763 -5.068 0.000) 8.452 2.922 ( -8.270 -2.403 0.000) 8.612 3.151 ( 1.894 3.361 0.000) 3.858 3.259 ( -2.207 -3.891 0.000) 4.473 3.391 ( -0.855 -1.349 0.000) 1.597 3.553 ( 1.224 1.139 0.000) 1.672 3.640 ( -2.717 -4.083 0.000) 4.905 3.671 ( 0.884 1.541 0.000) 1.776 3.999 ( 1.073 2.139 0.000) 2.393 4.043 ( 2.282 3.949 0.000) 4.562 4.074 ( -1.288 -2.944 0.000) 3.213 4.141 ( -2.155 -3.731 0.000) 4.309 4.414 ( 3.137 4.351 0.000) 5.364 4.767 ( 2.799 10.473 0.000) 10.841 4.894 ( 1.224 -3.779 0.000) 3.972 5.041 ( -4.322 -5.910 0.000) 7.322 ======================= Grid point 55 (10/54) ======================= q-point: ( 0.00 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( 0.000 0.000 21.492) 21.492 0.445 ( 0.000 -0.000 21.492) 21.492 0.680 ( 0.000 0.000 32.733) 32.733 2.087 ( 0.000 0.000 -2.823) 2.823 2.217 ( 0.000 0.000 -0.245) 0.245 2.217 ( -0.000 0.000 -0.245) 0.245 2.499 ( -0.000 0.000 15.548) 15.548 3.068 ( 0.000 0.000 -3.512) 3.512 3.068 ( -0.000 -0.000 -3.512) 3.512 3.181 ( 0.000 0.000 -12.254) 12.254 3.181 ( -0.000 0.000 -12.254) 12.254 3.227 ( 0.000 0.000 -0.056) 0.056 3.666 ( -0.000 0.000 9.725) 9.725 3.666 ( 0.000 0.000 9.725) 9.725 3.838 ( -0.000 0.000 -2.732) 2.732 3.859 ( -0.000 0.000 -2.032) 2.032 3.859 ( 0.000 -0.000 -2.032) 2.032 3.954 ( 0.000 0.000 -3.367) 3.367 3.954 ( 0.000 0.000 -3.367) 3.367 4.149 ( 0.000 0.000 -0.464) 0.464 4.149 ( 0.000 0.000 -0.464) 0.464 4.302 ( 0.000 0.000 -3.592) 3.592 4.688 ( 0.000 -0.000 -0.586) 0.586 5.589 ( 0.000 0.000 -1.849) 1.849 ======================= Grid point 56 (11/54) ======================= q-point: ( 0.14 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.434 ( 8.879 5.387 11.076) 15.183 0.554 ( 8.042 4.322 17.120) 19.402 1.015 ( 18.474 10.736 24.752) 32.699 1.981 ( -5.945 -3.482 -1.400) 7.031 2.209 ( -1.226 -0.469 0.257) 1.338 2.248 ( -0.596 -0.526 4.779) 4.844 2.505 ( 1.538 0.849 6.474) 6.708 2.983 ( -5.237 -3.017 -6.205) 8.662 3.035 ( -1.682 -0.437 -4.440) 4.768 3.143 ( -2.659 -2.716 -0.758) 3.876 3.230 ( -0.162 0.809 -6.846) 6.895 3.305 ( 5.759 3.048 -11.017) 12.800 3.577 ( -5.808 -3.088 8.786) 10.976 3.601 ( -4.295 -3.015 6.489) 8.346 3.741 ( -3.997 -1.792 -1.478) 4.623 3.767 ( -4.996 -2.237 0.232) 5.479 3.847 ( 0.077 -1.171 -1.107) 1.614 3.995 ( 1.544 -0.019 -1.155) 1.928 4.036 ( 3.488 3.805 -0.270) 5.169 4.178 ( 1.836 0.721 -0.461) 2.025 4.246 ( 6.476 3.663 -1.286) 7.551 4.301 ( 0.216 0.001 -1.909) 1.921 4.743 ( 4.015 2.351 -1.540) 4.901 5.410 ( -8.809 -5.094 3.622) 10.801 ======================= Grid point 57 (12/54) ======================= q-point: ( 0.29 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.759 ( 8.284 4.988 12.112) 15.498 0.796 ( 17.696 9.621 -1.621) 20.208 1.446 ( 16.024 9.355 17.360) 25.410 1.852 ( -4.421 -2.419 -0.209) 5.044 2.094 ( -8.074 -4.257 3.877) 9.917 2.210 ( -1.778 -1.148 5.455) 5.851 2.575 ( 3.765 1.369 -2.069) 4.509 2.854 ( -4.901 -3.376 -4.926) 7.726 2.993 ( -4.982 3.068 -0.445) 5.868 3.082 ( 1.409 -5.420 2.256) 6.037 3.171 ( -4.707 -1.985 -2.380) 5.636 3.366 ( -1.310 -1.030 -6.681) 6.886 3.473 ( -4.387 -1.036 2.970) 5.398 3.518 ( 0.390 -1.274 -1.192) 1.787 3.679 ( -1.650 -0.114 2.530) 3.023 3.705 ( -1.385 0.931 -2.834) 3.289 3.829 ( -0.047 -1.763 0.003) 1.763 4.008 ( 1.358 -2.033 -3.082) 3.934 4.129 ( 0.622 5.729 0.687) 5.803 4.213 ( 1.658 -0.015 -0.029) 1.658 4.303 ( 0.983 -0.025 1.895) 2.135 4.411 ( 6.394 2.599 -1.308) 7.025 4.845 ( 3.686 2.391 -2.043) 4.845 5.241 ( -5.432 -3.227 -1.071) 6.408 ======================= Grid point 58 (13/54) ======================= q-point: ( 0.43 0.00 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( 3.328 1.432 10.950) 11.534 1.204 ( 14.353 8.949 -0.523) 16.923 1.609 ( -5.112 -5.549 -3.925) 8.505 1.853 ( 2.446 6.257 7.398) 9.993 1.963 ( 1.985 -0.526 4.635) 5.070 2.125 ( -5.454 -3.736 8.635) 10.875 2.637 ( 2.507 -1.073 0.485) 2.770 2.754 ( -3.456 -0.003 -3.209) 4.716 2.936 ( -2.608 0.989 0.935) 2.941 3.072 ( -0.337 -2.810 0.191) 2.837 3.079 ( -0.768 -0.713 2.940) 3.121 3.321 ( -0.731 -1.248 -6.516) 6.675 3.398 ( -2.548 -0.097 -1.497) 2.957 3.526 ( 0.104 0.015 0.855) 0.861 3.675 ( 0.272 0.268 3.601) 3.621 3.704 ( -0.312 0.745 -6.133) 6.186 3.818 ( 0.290 -0.630 0.192) 0.720 4.007 ( 0.566 -1.241 -8.132) 8.246 4.166 ( -0.582 2.044 3.791) 4.346 4.240 ( 0.593 0.626 -0.298) 0.912 4.325 ( 1.018 0.015 4.344) 4.462 4.513 ( 2.610 0.707 -1.531) 3.108 4.908 ( 1.229 0.999 -0.768) 1.760 5.148 ( -2.054 -1.311 -5.347) 5.876 ======================= Grid point 63 (14/54) ======================= q-point: ( 0.14 0.14 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.665 ( 9.574 15.789 -0.770) 18.481 0.745 ( 6.344 12.365 12.340) 18.586 1.322 ( 9.380 15.869 20.347) 27.455 1.888 ( -2.583 -4.322 -0.700) 5.083 2.147 ( -3.198 -6.554 3.143) 7.941 2.210 ( -1.813 -2.604 6.059) 6.839 2.554 ( 1.723 3.735 -1.181) 4.280 2.908 ( -3.913 -3.923 -6.364) 8.438 2.970 ( 1.370 -5.045 -1.569) 5.458 3.108 ( -3.592 -0.146 2.257) 4.245 3.210 ( -1.072 -3.201 -3.027) 4.534 3.367 ( 0.420 0.975 -8.653) 8.717 3.482 ( -1.503 -4.228 5.728) 7.276 3.535 ( -2.925 -2.631 -0.647) 3.987 3.697 ( 0.084 -1.685 3.214) 3.630 3.712 ( 0.111 -2.606 -2.324) 3.494 3.807 ( -2.451 -1.445 -1.565) 3.247 4.020 ( -2.746 1.234 -0.038) 3.010 4.112 ( 6.985 2.732 -3.134) 8.129 4.209 ( 0.404 1.879 2.285) 2.985 4.294 ( -0.550 0.168 0.876) 1.048 4.380 ( 3.944 8.287 -1.330) 9.274 4.821 ( 2.577 4.128 -2.681) 5.556 5.272 ( -4.107 -7.006 0.676) 8.149 ======================= Grid point 64 (15/54) ======================= q-point: ( 0.29 0.14 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( 2.129 13.311 6.090) 14.792 1.067 ( 13.866 14.012 -0.359) 19.716 1.578 ( 4.024 1.980 9.166) 10.205 1.840 ( 1.990 -0.746 4.544) 5.016 1.993 ( -5.756 -2.860 2.668) 6.959 2.125 ( -2.257 -7.317 5.737) 9.568 2.617 ( 1.151 3.242 -1.118) 3.617 2.814 ( -3.093 -0.694 -5.414) 6.274 2.950 ( 1.410 -5.703 2.110) 6.242 3.048 ( -2.937 -0.186 0.883) 3.073 3.132 ( -3.224 0.304 2.615) 4.162 3.321 ( -1.826 -2.638 -4.475) 5.506 3.423 ( -1.391 -4.491 3.116) 5.641 3.505 ( 0.272 0.479 -5.032) 5.062 3.688 ( 0.525 -3.911 -4.809) 6.221 3.702 ( -0.566 2.094 4.483) 4.980 3.785 ( 0.830 0.408 -3.410) 3.534 3.987 ( 0.303 -2.391 -3.467) 4.222 4.192 ( -1.051 2.395 -1.573) 3.052 4.277 ( -1.423 3.360 4.732) 5.976 4.285 ( 4.078 0.140 1.153) 4.240 4.536 ( 2.775 9.048 -0.507) 9.478 4.889 ( 1.402 1.074 -2.990) 3.472 5.137 ( -2.400 -6.626 -2.933) 7.634 ======================= Grid point 65 (16/54) ======================= q-point: ( 0.43 0.14 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( -5.534 11.031 6.327) 13.869 1.376 ( -6.944 3.005 4.085) 8.598 1.507 ( 7.640 0.371 -6.973) 10.351 1.862 ( -6.287 -7.224 8.596) 12.868 1.942 ( 7.280 -2.484 5.344) 9.366 2.050 ( 1.190 -0.321 5.431) 5.569 2.688 ( 2.424 5.335 1.673) 6.094 2.750 ( -4.566 -0.590 -3.458) 5.758 2.896 ( -0.931 -3.067 0.709) 3.283 3.028 ( 3.139 -1.935 1.307) 3.912 3.130 ( -1.469 4.373 3.628) 5.869 3.302 ( 1.719 -0.525 -5.999) 6.263 3.363 ( 0.138 -3.685 1.562) 4.005 3.507 ( -0.019 -0.230 -2.621) 2.631 3.666 ( 2.009 -4.105 -4.898) 6.699 3.711 ( -1.474 2.529 3.683) 4.705 3.800 ( -0.344 0.344 -3.630) 3.662 3.994 ( 3.898 -3.705 -6.027) 8.078 4.181 ( -3.390 3.636 -1.085) 5.088 4.257 ( -0.987 -0.384 7.623) 7.696 4.343 ( -0.467 1.990 2.051) 2.895 4.632 ( -3.977 8.615 -3.699) 10.184 4.893 ( 0.621 -2.219 0.084) 2.306 5.078 ( 3.198 -5.109 -5.749) 8.330 ======================= Grid point 67 (17/54) ======================= q-point: (-0.43 0.14 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.963 ( -13.221 5.242 4.755) 14.997 1.052 ( -17.666 -5.445 -0.218) 18.487 1.610 ( -9.257 -5.340 16.037) 19.272 1.787 ( 7.151 2.372 -2.257) 7.865 2.002 ( 3.251 2.345 0.202) 4.014 2.132 ( 6.799 -1.947 9.253) 11.647 2.646 ( -4.889 -1.401 -2.748) 5.781 2.811 ( 4.362 4.816 -1.489) 6.666 2.886 ( 2.757 -1.851 -0.386) 3.343 3.092 ( 3.698 -0.527 -0.139) 3.738 3.147 ( 0.101 2.384 3.946) 4.612 3.334 ( 2.488 -0.531 -4.851) 5.478 3.396 ( 4.811 0.382 1.978) 5.216 3.510 ( 0.554 -0.204 -4.539) 4.577 3.672 ( 1.822 -1.325 -5.160) 5.630 3.697 ( -2.139 1.668 4.067) 4.888 3.792 ( 0.842 -1.530 -1.867) 2.556 4.027 ( 3.537 -4.352 -5.003) 7.515 4.152 ( -5.362 6.165 -0.081) 8.171 4.237 ( -0.819 -0.391 4.785) 4.871 4.322 ( -1.846 -0.780 3.524) 4.053 4.553 ( -9.227 1.383 -4.357) 10.297 4.881 ( -1.312 -0.429 -1.216) 1.839 5.139 ( 6.812 -1.337 -3.307) 7.689 ======================= Grid point 72 (18/54) ======================= q-point: ( 0.29 0.29 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( 1.089 12.678 -3.197) 13.120 1.298 ( 12.674 7.669 2.064) 14.957 1.588 ( -10.800 -4.378 0.943) 11.692 1.726 ( 7.708 -1.187 13.875) 15.916 1.923 ( -7.497 -9.767 12.252) 17.370 2.039 ( 0.962 2.075 -5.998) 6.419 2.707 ( 0.427 3.541 -0.533) 3.606 2.807 ( 0.743 0.806 -1.687) 2.012 2.869 ( 1.799 -2.124 -0.716) 2.874 2.985 ( -3.821 -3.615 4.365) 6.835 3.194 ( 1.615 3.543 3.849) 5.475 3.280 ( -1.881 -0.770 -3.371) 3.936 3.313 ( -1.229 -5.058 1.193) 5.340 3.525 ( 1.055 1.324 -4.265) 4.589 3.600 ( -2.081 -3.399 -4.213) 5.800 3.748 ( 0.808 1.553 5.011) 5.309 3.818 ( 2.060 2.298 -6.648) 7.329 3.917 ( -3.054 -3.585 -6.725) 8.210 4.239 ( -0.398 1.602 6.265) 6.478 4.253 ( 1.470 -1.001 5.478) 5.760 4.378 ( 1.761 3.321 -3.093) 4.868 4.743 ( 4.624 9.683 -3.110) 11.172 4.880 ( 0.129 -1.812 -1.280) 2.222 4.981 ( -4.705 -7.320 -4.381) 9.742 ======================= Grid point 110 (19/54) ======================= q-point: ( 0.00 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.873 ( 0.000 0.000 20.260) 20.260 0.873 ( -0.000 0.000 20.260) 20.260 1.325 ( 0.000 0.000 30.027) 30.027 2.090 ( -0.000 0.000 2.838) 2.838 2.212 ( 0.000 -0.000 -0.150) 0.150 2.212 ( -0.000 0.000 -0.150) 0.150 2.844 ( -0.000 0.000 17.342) 17.342 2.944 ( 0.000 0.000 -10.642) 10.642 2.944 ( -0.000 0.000 -10.642) 10.642 2.971 ( 0.000 0.000 -5.665) 5.665 2.971 ( 0.000 0.000 -5.665) 5.665 3.232 ( -0.000 0.000 0.758) 0.758 3.745 ( 0.000 0.000 -4.720) 4.720 3.745 ( 0.000 0.000 -4.720) 4.720 3.759 ( 0.000 -0.000 -4.928) 4.928 3.765 ( -0.000 -0.000 -7.268) 7.268 3.765 ( 0.000 -0.000 -7.268) 7.268 3.948 ( 0.000 0.000 5.512) 5.512 3.948 ( 0.000 -0.000 5.512) 5.512 4.162 ( 0.000 -0.000 1.910) 1.910 4.162 ( -0.000 0.000 1.910) 1.910 4.217 ( 0.000 0.000 -4.172) 4.172 4.657 ( 0.000 -0.000 -2.551) 2.551 5.530 ( 0.000 0.000 -4.071) 4.071 ======================= Grid point 111 (20/54) ======================= q-point: ( 0.14 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( -2.307 -1.320 19.972) 20.148 0.931 ( 4.529 2.623 18.832) 19.546 1.527 ( 12.584 7.203 24.444) 28.421 2.008 ( -4.734 -2.658 3.588) 6.507 2.213 ( -0.501 -0.239 0.207) 0.592 2.287 ( 3.808 2.127 0.015) 4.361 2.648 ( -9.971 -5.743 3.605) 12.058 2.842 ( -4.717 -1.954 -6.979) 8.647 2.946 ( 2.994 -1.429 -4.562) 5.641 3.052 ( 0.171 4.977 -6.409) 8.116 3.127 ( 6.482 1.193 -1.767) 6.823 3.193 ( -1.830 -1.102 0.453) 2.183 3.637 ( -5.880 -2.135 -3.568) 7.201 3.676 ( -1.759 -4.123 -4.581) 6.409 3.697 ( -4.293 -1.507 -2.204) 5.055 3.772 ( -4.040 0.472 1.321) 4.276 3.811 ( 1.668 -0.598 -3.285) 3.733 3.944 ( 0.381 0.176 -0.320) 0.528 4.008 ( 4.146 1.864 -0.880) 4.630 4.178 ( 1.221 0.841 1.048) 1.816 4.220 ( 4.151 2.469 -0.446) 4.851 4.258 ( 3.185 1.952 -1.854) 4.171 4.688 ( 2.475 1.399 -3.855) 4.790 5.429 ( -7.231 -4.177 -1.415) 8.470 ======================= Grid point 112 (21/54) ======================= q-point: ( 0.29 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( 10.003 5.724 9.829) 15.146 1.066 ( 5.920 3.752 16.528) 17.953 1.767 ( 2.947 -0.973 10.986) 11.416 1.936 ( 1.432 3.382 9.461) 10.149 2.123 ( -7.895 -3.570 0.405) 8.674 2.328 ( 0.048 -0.815 3.517) 3.611 2.532 ( 1.522 1.005 -1.594) 2.423 2.759 ( -1.383 -2.855 -4.196) 5.260 2.981 ( 1.085 -0.318 -4.791) 4.923 3.047 ( -4.469 3.336 -0.099) 5.578 3.151 ( -0.492 -0.279 -4.095) 4.134 3.215 ( 2.564 -2.903 -1.222) 4.061 3.497 ( -6.742 -3.574 0.255) 7.635 3.585 ( -3.211 -0.841 3.554) 4.863 3.645 ( -0.196 -1.044 -5.539) 5.640 3.706 ( -3.303 1.496 1.137) 3.800 3.821 ( 1.840 -2.577 -1.205) 3.388 3.936 ( -1.875 0.402 -1.844) 2.660 4.094 ( 3.619 0.480 -3.478) 5.043 4.213 ( 1.193 1.024 0.567) 1.671 4.315 ( 3.767 0.871 -1.067) 4.011 4.368 ( 4.068 4.690 -2.489) 6.689 4.768 ( 4.256 2.105 -5.478) 7.249 5.234 ( -8.300 -4.811 0.031) 9.594 ======================= Grid point 113 (22/54) ======================= q-point: ( 0.43 0.00 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.178 ( 6.701 0.076 12.273) 13.983 1.215 ( 11.508 11.541 4.953) 17.034 1.581 ( -12.549 -9.366 1.475) 15.728 1.924 ( -3.507 -2.224 0.102) 4.154 2.138 ( 4.943 6.446 11.290) 13.908 2.294 ( -1.772 -2.968 5.929) 6.863 2.617 ( 3.494 2.275 -3.606) 5.512 2.725 ( 0.194 -2.814 -0.089) 2.822 2.962 ( -3.112 1.870 -0.012) 3.630 3.001 ( -1.812 0.180 -2.210) 2.864 3.157 ( 1.597 -2.498 3.167) 4.338 3.219 ( 1.714 0.798 -7.520) 7.754 3.339 ( -5.899 -3.096 1.433) 6.815 3.565 ( -0.649 1.505 3.487) 3.853 3.647 ( 1.098 -1.068 -7.158) 7.320 3.678 ( -1.396 0.949 1.223) 2.085 3.835 ( 2.210 -1.975 0.185) 2.970 3.897 ( -2.492 0.728 -0.825) 2.724 4.143 ( 1.459 -0.014 -4.345) 4.583 4.236 ( 0.331 0.573 -0.119) 0.672 4.371 ( 1.672 0.102 0.159) 1.683 4.459 ( 1.361 2.295 -4.481) 5.215 4.885 ( 5.752 2.849 -3.206) 7.175 5.046 ( -7.179 -4.039 -2.508) 8.611 ======================= Grid point 118 (23/54) ======================= q-point: ( 0.14 0.14 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.812 ( 3.373 5.823 13.517) 15.099 1.045 ( 4.566 7.628 16.023) 18.324 1.739 ( 4.917 11.124 19.244) 22.765 1.926 ( -1.271 -4.852 3.692) 6.228 2.170 ( -2.774 -5.745 0.708) 6.419 2.325 ( -0.434 0.235 2.594) 2.640 2.529 ( -0.990 -1.991 -0.836) 2.375 2.768 ( -2.818 -2.789 -6.264) 7.413 2.964 ( -0.430 1.342 -0.565) 1.518 3.089 ( 4.685 -3.361 -7.553) 9.503 3.154 ( -0.588 -0.344 -3.193) 3.265 3.201 ( -2.146 4.737 1.673) 5.463 3.539 ( -2.450 -5.666 -0.239) 6.178 3.598 ( -3.084 -3.868 -0.069) 4.947 3.661 ( -3.141 -5.748 -2.436) 6.988 3.725 ( 3.504 -1.211 -0.719) 3.776 3.777 ( -3.053 0.426 0.143) 3.085 4.004 ( -0.335 -1.330 -0.115) 1.376 4.038 ( 1.667 5.202 -3.768) 6.636 4.211 ( 1.155 2.215 -0.719) 2.599 4.292 ( 1.579 4.083 -1.227) 4.546 4.341 ( 4.624 4.963 -1.987) 7.069 4.738 ( 1.617 3.231 -5.301) 6.415 5.287 ( -4.951 -8.547 0.177) 9.879 ======================= Grid point 119 (24/54) ======================= q-point: ( 0.29 0.14 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.031 ( 10.148 9.154 5.234) 14.634 1.225 ( 4.712 9.847 12.365) 16.495 1.720 ( -9.554 -2.414 6.051) 11.564 1.958 ( -2.462 -3.355 -1.821) 4.543 2.056 ( 5.818 -2.295 11.134) 12.770 2.276 ( -2.025 -4.291 6.363) 7.937 2.582 ( 3.434 3.848 -2.653) 5.799 2.715 ( -1.225 0.417 -3.808) 4.022 2.991 ( 1.378 0.175 -1.260) 1.875 3.021 ( -2.829 -6.661 0.283) 7.243 3.188 ( -2.787 4.674 1.280) 5.590 3.206 ( 1.483 2.652 -6.186) 6.892 3.416 ( -5.348 -3.531 1.843) 6.668 3.538 ( 0.624 -4.462 4.788) 6.575 3.568 ( 0.624 -6.266 -8.658) 10.706 3.739 ( -2.238 1.212 1.064) 2.758 3.780 ( 1.875 1.890 1.042) 2.859 3.957 ( -0.112 -3.934 0.941) 4.046 4.107 ( -1.584 5.795 -6.049) 8.525 4.276 ( 3.386 1.938 -0.542) 3.939 4.341 ( 0.440 2.192 0.204) 2.245 4.477 ( 2.585 5.525 -5.527) 8.231 4.809 ( 3.799 1.656 -4.778) 6.325 5.101 ( -5.761 -7.551 -0.233) 9.501 ======================= Grid point 120 (25/54) ======================= q-point: ( 0.43 0.14 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.221 ( -0.465 3.267 10.377) 10.889 1.389 ( -5.413 -2.126 -2.849) 6.476 1.520 ( 0.709 10.262 8.575) 13.392 1.886 ( 1.022 -1.277 -3.252) 3.640 2.117 ( -1.423 -7.537 11.163) 13.545 2.229 ( 5.343 -2.922 7.815) 9.908 2.653 ( -1.149 0.683 -5.761) 5.914 2.741 ( 2.163 4.277 1.154) 4.930 2.905 ( -1.856 -5.189 0.290) 5.518 2.998 ( -0.309 0.133 -1.513) 1.550 3.217 ( -0.377 4.893 3.782) 6.196 3.268 ( 1.090 3.835 -7.810) 8.769 3.300 ( -3.164 -0.178 3.248) 4.538 3.491 ( 1.811 -6.897 1.421) 7.271 3.565 ( 3.713 -4.665 -5.241) 7.938 3.720 ( -1.760 2.120 0.311) 2.773 3.817 ( 0.111 0.956 1.810) 2.050 3.937 ( 2.251 -3.113 0.584) 3.886 4.118 ( -2.845 4.755 -4.579) 7.189 4.322 ( -1.857 2.301 -1.443) 3.290 4.368 ( 1.694 -0.416 0.544) 1.827 4.514 ( -3.958 3.964 -7.637) 9.471 4.923 ( 3.783 -0.158 2.274) 4.416 4.941 ( -0.467 -4.634 -6.599) 8.077 ======================= Grid point 122 (26/54) ======================= q-point: (-0.43 0.14 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.036 ( -13.538 -4.787 5.641) 15.428 1.208 ( -9.556 2.092 11.672) 15.230 1.782 ( 7.852 7.357 1.681) 10.890 1.947 ( -5.092 -4.306 15.181) 16.581 1.987 ( 7.481 -0.625 -0.902) 7.561 2.300 ( 3.785 -1.745 5.578) 6.963 2.582 ( -4.893 -0.953 -3.339) 6.000 2.762 ( -0.959 -1.600 -2.794) 3.360 2.933 ( 4.651 2.249 4.067) 6.575 3.004 ( 1.426 0.606 -6.005) 6.202 3.198 ( -4.292 0.394 -7.958) 9.050 3.256 ( -0.688 1.194 4.848) 5.040 3.410 ( 6.195 2.907 0.377) 6.854 3.496 ( 4.845 -1.476 3.853) 6.364 3.585 ( 3.698 -3.855 -6.405) 8.340 3.719 ( -1.333 2.923 0.180) 3.218 3.802 ( -0.628 -1.995 1.102) 2.364 3.967 ( 2.930 -1.167 -0.288) 3.167 4.105 ( -3.711 3.636 -3.040) 6.020 4.276 ( -3.028 -1.575 -1.441) 3.704 4.362 ( -1.988 -0.657 -0.127) 2.098 4.443 ( -6.659 2.266 -5.594) 8.987 4.819 ( -3.621 -2.821 -5.066) 6.837 5.101 ( 9.545 1.257 -0.148) 9.629 ======================= Grid point 127 (27/54) ======================= q-point: ( 0.29 0.29 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.251 ( 5.183 10.310 3.167) 11.966 1.376 ( 3.327 2.400 5.048) 6.505 1.666 ( -4.456 -3.253 6.876) 8.816 1.871 ( -1.779 -2.829 -7.803) 8.488 2.027 ( 4.401 1.371 12.589) 13.406 2.161 ( -5.403 -6.064 9.966) 12.857 2.662 ( 1.786 2.627 -5.571) 6.413 2.776 ( -0.557 4.206 -1.343) 4.450 2.871 ( -0.224 -5.766 0.533) 5.795 3.000 ( -0.020 0.006 0.066) 0.069 3.256 ( 1.932 3.024 -2.026) 4.121 3.300 ( -1.857 3.737 5.338) 6.775 3.356 ( 1.052 -3.539 -0.907) 3.802 3.409 ( -0.690 -3.035 -1.944) 3.670 3.483 ( -2.753 -3.414 -3.957) 5.907 3.765 ( 1.357 1.572 0.745) 2.206 3.824 ( 0.862 1.193 1.911) 2.412 3.862 ( -2.965 -3.702 0.813) 4.813 4.234 ( 2.356 3.887 -6.713) 8.107 4.299 ( 1.309 1.888 0.550) 2.362 4.359 ( -1.343 -1.360 0.224) 1.924 4.596 ( 3.662 4.911 -10.751) 12.374 4.844 ( 0.496 2.203 -2.097) 3.082 4.940 ( -3.864 -7.238 0.324) 8.212 ======================= Grid point 165 (28/54) ======================= q-point: ( 0.00 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.266 ( 0.000 -0.000 18.047) 18.047 1.266 ( 0.000 0.000 18.047) 18.047 1.887 ( 0.000 0.000 24.419) 24.419 2.188 ( 0.000 -0.000 6.394) 6.394 2.206 ( 0.000 0.000 -0.724) 0.724 2.206 ( 0.000 -0.000 -0.724) 0.724 2.762 ( 0.000 -0.000 -6.786) 6.786 2.762 ( 0.000 0.000 -6.786) 6.786 2.853 ( 0.000 0.000 -5.276) 5.276 2.853 ( -0.000 -0.000 -5.276) 5.276 3.162 ( 0.000 0.000 12.595) 12.595 3.271 ( 0.000 0.000 3.459) 3.459 3.575 ( 0.000 0.000 -10.126) 10.126 3.575 ( -0.000 0.000 -10.126) 10.126 3.575 ( 0.000 -0.000 -10.821) 10.821 3.575 ( -0.000 0.000 -10.821) 10.821 3.644 ( 0.000 0.000 -6.021) 6.021 4.087 ( -0.000 0.000 6.606) 6.606 4.087 ( 0.000 0.000 6.606) 6.606 4.154 ( 0.000 0.000 -1.771) 1.771 4.215 ( 0.000 -0.000 2.836) 2.836 4.215 ( 0.000 -0.000 2.836) 2.836 4.590 ( 0.000 0.000 -3.376) 3.376 5.419 ( -0.000 0.000 -6.796) 6.796 ======================= Grid point 166 (29/54) ======================= q-point: ( 0.14 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.190 ( -4.296 -2.556 18.842) 19.494 1.304 ( 3.039 1.858 17.374) 17.735 1.977 ( 4.666 2.767 18.463) 19.243 2.098 ( -3.115 -2.390 4.207) 5.755 2.206 ( -0.775 0.273 -1.291) 1.531 2.290 ( 3.416 1.763 1.389) 4.087 2.635 ( -9.007 -4.777 -2.399) 10.473 2.718 ( -1.959 -1.708 -4.701) 5.371 2.834 ( 1.277 0.190 -4.808) 4.978 2.909 ( 2.961 2.382 -6.081) 7.171 3.209 ( -3.932 0.128 4.087) 5.672 3.268 ( 4.976 -0.157 7.221) 8.771 3.474 ( -5.127 -0.804 -10.960) 12.127 3.547 ( 3.103 -3.372 -7.292) 8.613 3.585 ( -2.687 0.705 -7.634) 8.124 3.653 ( 0.121 3.850 -8.974) 9.766 3.718 ( 6.492 1.409 -7.006) 9.654 4.025 ( -3.760 -2.468 6.151) 7.620 4.063 ( -1.465 -0.856 5.091) 5.366 4.213 ( 1.925 2.134 1.720) 3.349 4.236 ( 2.270 0.530 1.537) 2.792 4.242 ( 2.967 1.731 0.542) 3.478 4.593 ( 0.410 0.231 -4.807) 4.830 5.361 ( -4.608 -2.662 -5.206) 7.445 ======================= Grid point 167 (30/54) ======================= q-point: ( 0.29 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( 1.784 0.634 14.704) 14.826 1.406 ( 4.774 3.597 16.176) 17.245 1.911 ( -8.284 -3.993 5.384) 10.656 2.064 ( -3.483 -7.079 -0.632) 7.915 2.220 ( 2.112 5.985 8.910) 10.939 2.339 ( 0.750 0.515 -1.153) 1.469 2.504 ( -0.925 -0.596 -1.588) 1.932 2.679 ( -0.013 -2.645 -3.698) 4.547 2.886 ( 2.441 2.913 -1.704) 4.165 2.984 ( 2.771 2.020 -5.198) 6.227 3.143 ( -4.108 1.998 4.799) 6.625 3.279 ( 0.645 -6.254 2.413) 6.734 3.395 ( -2.536 -1.777 -11.248) 11.666 3.528 ( -2.078 -0.994 -2.547) 3.434 3.618 ( 3.299 1.825 -0.720) 3.838 3.661 ( -3.009 3.114 -8.092) 9.178 3.808 ( 2.227 -0.296 0.817) 2.390 3.954 ( -1.152 -1.415 3.481) 3.930 4.054 ( 2.112 -1.042 0.577) 2.424 4.221 ( -2.056 2.511 -0.395) 3.269 4.275 ( 2.587 -0.480 -1.868) 3.227 4.357 ( 3.533 2.368 2.303) 4.836 4.632 ( 3.633 2.014 -7.485) 8.560 5.215 ( -7.144 -4.148 -2.460) 8.620 ======================= Grid point 168 (31/54) ======================= q-point: ( 0.43 0.00 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.264 ( 7.092 3.223 4.828) 9.165 1.526 ( 2.531 4.800 16.286) 17.167 1.672 ( -8.985 -7.287 7.236) 13.645 1.916 ( -3.710 -3.553 -0.357) 5.149 2.314 ( 1.531 3.235 3.331) 4.889 2.346 ( -0.009 -0.332 -1.583) 1.617 2.525 ( 1.702 0.122 -2.315) 2.876 2.650 ( -0.787 -1.302 -5.658) 5.859 2.973 ( 2.880 3.280 3.018) 5.307 3.050 ( 2.206 0.919 -5.706) 6.186 3.096 ( -3.237 1.202 8.036) 8.746 3.209 ( -0.498 -5.098 0.158) 5.125 3.341 ( -1.492 -0.886 -8.070) 8.255 3.497 ( -0.766 0.078 -0.497) 0.916 3.625 ( -1.523 0.384 -3.331) 3.683 3.673 ( 0.617 0.559 -1.615) 1.817 3.829 ( 0.742 0.126 3.120) 3.210 3.940 ( -0.293 0.167 4.161) 4.174 4.092 ( 2.538 -1.532 -0.008) 2.964 4.206 ( -1.809 1.762 -3.799) 4.561 4.320 ( 2.200 0.209 -6.326) 6.701 4.386 ( -0.795 0.069 0.990) 1.271 4.767 ( 6.199 3.560 -6.860) 9.908 5.038 ( -6.605 -3.860 -0.289) 7.656 ======================= Grid point 173 (32/54) ======================= q-point: ( 0.14 0.14 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.140 ( -0.581 -0.518 17.161) 17.179 1.372 ( 3.044 4.351 15.528) 16.411 1.999 ( -0.063 -6.619 2.553) 7.094 2.060 ( -6.094 3.781 10.531) 12.741 2.189 ( 2.915 -3.466 1.117) 4.665 2.333 ( 0.655 1.248 0.442) 1.477 2.522 ( -1.377 -3.153 -0.061) 3.441 2.667 ( -2.761 -0.979 -3.831) 4.823 2.912 ( 0.391 1.314 -3.407) 3.672 2.922 ( 3.784 3.645 -5.386) 7.524 3.167 ( 1.029 -4.640 4.255) 6.379 3.309 ( -3.979 4.192 4.002) 7.030 3.404 ( -1.867 -4.372 -12.015) 12.921 3.520 ( -0.485 -0.958 -2.960) 3.149 3.609 ( -0.824 -0.373 -4.630) 4.717 3.663 ( 5.180 0.104 -5.412) 7.492 3.796 ( -0.204 2.927 -2.259) 3.702 3.989 ( -0.516 0.780 1.956) 2.168 4.040 ( -1.869 -1.013 3.380) 3.993 4.211 ( 1.834 -1.144 0.040) 2.162 4.274 ( 0.240 2.433 -0.244) 2.457 4.327 ( 2.798 4.497 1.622) 5.539 4.611 ( 1.084 1.981 -6.821) 7.185 5.259 ( -3.895 -6.723 -3.132) 8.377 ======================= Grid point 174 (33/54) ======================= q-point: ( 0.29 0.14 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.200 ( 4.598 5.366 10.665) 12.793 1.488 ( 4.244 3.141 12.673) 13.729 1.854 ( -12.413 -1.530 6.048) 13.892 1.903 ( -2.661 -8.071 -1.228) 8.586 2.257 ( 5.324 -1.589 5.453) 7.785 2.346 ( 0.109 -0.378 1.413) 1.467 2.499 ( -0.476 -0.778 -4.333) 4.428 2.654 ( 0.817 2.400 -2.805) 3.780 2.946 ( 1.430 0.004 -0.444) 1.497 3.019 ( 2.657 2.777 -5.409) 6.636 3.123 ( -0.454 -4.068 6.906) 8.028 3.266 ( -3.856 4.059 -0.732) 5.646 3.327 ( -1.778 -2.952 -10.938) 11.468 3.494 ( -1.275 -1.216 4.058) 4.424 3.610 ( 2.233 -3.348 1.245) 4.213 3.730 ( -0.643 3.965 -7.364) 8.388 3.808 ( 0.813 0.208 4.086) 4.172 3.990 ( -1.437 -1.232 1.521) 2.429 4.009 ( 0.364 1.905 -0.466) 1.995 4.256 ( 2.735 0.251 -2.805) 3.926 4.294 ( -0.803 3.055 -4.187) 5.245 4.390 ( 0.751 0.308 0.134) 0.823 4.696 ( 4.952 4.035 -6.129) 8.853 5.097 ( -5.752 -6.861 -1.131) 9.025 ======================= Grid point 175 (34/54) ======================= q-point: ( 0.43 0.14 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.359 ( 0.260 5.474 1.725) 5.745 1.467 ( -2.647 -5.303 12.017) 13.399 1.740 ( -3.055 8.243 12.116) 14.969 1.824 ( 4.649 -5.178 -2.214) 7.302 2.296 ( -0.342 -4.007 4.315) 5.899 2.329 ( 1.186 -0.959 1.425) 2.087 2.502 ( 2.177 -1.829 -6.066) 6.699 2.690 ( -1.941 4.212 -4.995) 6.817 2.934 ( 0.915 -4.755 2.999) 5.696 3.066 ( 0.123 0.865 -4.728) 4.808 3.095 ( -0.965 0.436 6.595) 6.680 3.265 ( 2.689 -3.988 -9.715) 10.841 3.304 ( -1.810 7.443 -0.931) 7.717 3.464 ( -0.540 -0.908 5.047) 5.157 3.610 ( 1.193 -3.060 3.680) 4.932 3.726 ( -3.215 3.793 -4.949) 7.016 3.829 ( 0.496 0.088 3.141) 3.181 3.965 ( 0.101 -1.108 0.726) 1.329 4.042 ( 1.922 0.174 -0.857) 2.111 4.261 ( -3.184 2.113 -4.167) 5.654 4.337 ( 1.396 1.741 -6.882) 7.235 4.375 ( -0.873 -1.077 -0.319) 1.423 4.811 ( -0.025 0.024 -5.779) 5.779 4.964 ( 1.419 -2.312 0.612) 2.781 ======================= Grid point 177 (35/54) ======================= q-point: (-0.43 0.14 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( -7.483 -1.963 10.675) 13.184 1.461 ( -3.297 -0.279 12.323) 12.760 1.836 ( 6.101 5.765 3.310) 9.022 1.974 ( 10.656 0.838 0.617) 10.707 2.208 ( -3.302 -4.031 8.749) 10.183 2.340 ( 0.152 -0.153 -1.598) 1.613 2.515 ( 0.263 -0.790 -1.919) 2.092 2.674 ( -1.028 -0.567 -5.837) 5.953 2.914 ( -0.700 0.237 -0.450) 0.865 3.030 ( -4.521 -1.108 -4.080) 6.190 3.090 ( 1.635 0.940 7.010) 7.259 3.308 ( 4.405 -1.290 -9.633) 10.671 3.364 ( 0.383 2.738 0.027) 2.765 3.473 ( 1.928 1.063 0.327) 2.226 3.589 ( 0.869 -3.008 2.028) 3.731 3.705 ( -3.579 2.935 -4.253) 6.285 3.819 ( -0.509 -0.705 2.868) 2.997 3.978 ( 0.827 1.625 0.374) 1.861 4.063 ( 0.576 -2.359 -0.055) 2.429 4.213 ( -2.916 1.121 -4.272) 5.292 4.321 ( -2.471 0.088 -3.466) 4.257 4.379 ( -0.134 -0.136 0.989) 1.008 4.697 ( -5.914 -2.296 -6.369) 8.989 5.097 ( 8.795 1.513 -1.132) 8.995 ======================= Grid point 182 (36/54) ======================= q-point: ( 0.29 0.29 0.27) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.368 ( 4.317 9.850 7.514) 13.120 1.500 ( 1.261 -2.562 7.099) 7.652 1.723 ( -5.476 -7.377 -5.065) 10.491 1.849 ( -0.828 -0.153 10.127) 10.162 2.244 ( 1.937 1.518 7.495) 7.889 2.312 ( -1.647 -2.648 4.651) 5.600 2.474 ( -0.972 -0.929 -10.273) 10.360 2.750 ( 2.660 5.212 -1.917) 6.158 2.881 ( -1.628 -4.369 0.842) 4.738 3.086 ( 1.270 2.438 -7.592) 8.075 3.097 ( 0.164 1.000 7.278) 7.348 3.188 ( -2.576 -5.253 -11.755) 13.131 3.415 ( 0.963 5.402 2.916) 6.214 3.483 ( 0.958 -0.890 7.665) 7.776 3.538 ( -1.293 -2.752 3.275) 4.469 3.787 ( 2.123 1.310 -5.734) 6.253 3.829 ( 0.043 1.899 3.901) 4.339 3.911 ( -2.384 -3.718 3.420) 5.586 4.071 ( 0.400 1.328 -7.689) 7.813 4.286 ( 2.289 2.431 -1.711) 3.752 4.344 ( -1.468 0.213 -1.482) 2.097 4.378 ( 0.928 -0.217 -7.767) 7.825 4.795 ( 3.063 5.308 -2.838) 6.753 4.947 ( -4.042 -6.936 -0.476) 8.042 ======================= Grid point 220 (37/54) ======================= q-point: ( 0.00 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.602 ( -0.000 0.000 14.665) 14.665 1.602 ( -0.000 -0.000 14.665) 14.665 2.165 ( 0.000 0.000 -3.763) 3.763 2.165 ( -0.000 0.000 -3.763) 3.763 2.293 ( 0.000 -0.000 14.610) 14.610 2.332 ( -0.000 0.000 7.167) 7.167 2.681 ( -0.000 0.000 -0.950) 0.950 2.681 ( 0.000 0.000 -0.950) 0.950 2.779 ( -0.000 0.000 -1.669) 1.669 2.779 ( 0.000 -0.000 -1.669) 1.669 3.330 ( 0.000 0.000 4.032) 4.032 3.346 ( -0.000 0.000 -11.034) 11.034 3.346 ( -0.000 0.000 -11.034) 11.034 3.362 ( 0.000 0.000 -10.189) 10.189 3.362 ( -0.000 0.000 -10.189) 10.189 3.385 ( -0.000 -0.000 7.034) 7.034 3.532 ( -0.000 0.000 -3.687) 3.687 4.107 ( -0.000 0.000 -4.890) 4.890 4.201 ( 0.000 -0.000 4.484) 4.484 4.201 ( -0.000 0.000 4.484) 4.484 4.266 ( 0.000 0.000 1.953) 1.953 4.266 ( 0.000 0.000 1.953) 1.953 4.581 ( 0.000 0.000 4.352) 4.352 5.250 ( -0.000 0.000 -9.788) 9.788 ======================= Grid point 221 (38/54) ======================= q-point: ( 0.14 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.541 ( -4.242 -2.522 15.268) 16.046 1.628 ( 2.105 1.310 14.073) 14.290 2.110 ( -3.867 -1.992 -2.302) 4.922 2.128 ( -3.110 -1.907 -4.480) 5.777 2.289 ( -0.444 -1.092 9.413) 9.487 2.377 ( 2.611 2.139 6.256) 7.109 2.604 ( -7.191 -2.373 0.025) 7.573 2.663 ( 0.036 -2.625 -0.545) 2.681 2.783 ( 1.457 3.070 -0.468) 3.430 2.836 ( 4.618 1.254 -1.135) 4.918 3.235 ( -5.142 -2.865 -10.918) 12.404 3.249 ( -3.679 -1.565 -3.596) 5.378 3.349 ( 2.207 -3.908 -1.007) 4.600 3.364 ( -1.945 3.594 -10.617) 11.376 3.469 ( 5.710 3.963 -0.758) 6.991 3.528 ( 6.211 2.541 -1.078) 6.797 3.578 ( 4.556 2.892 -4.871) 7.270 4.144 ( -3.572 -2.391 5.057) 6.637 4.158 ( -1.657 -0.776 1.778) 2.551 4.204 ( 3.965 2.693 -2.733) 5.518 4.263 ( 0.483 0.605 1.016) 1.277 4.269 ( 0.315 -0.392 1.174) 1.277 4.566 ( -1.205 -0.683 4.598) 4.802 5.218 ( -2.661 -1.537 -8.749) 9.273 ======================= Grid point 222 (39/54) ======================= q-point: ( 0.29 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.441 ( -3.114 -2.132 13.639) 14.152 1.701 ( 3.293 2.893 11.908) 12.689 1.991 ( -7.161 -2.439 0.457) 7.578 2.029 ( -2.931 -4.577 -1.884) 5.752 2.246 ( -1.216 -3.077 -0.787) 3.401 2.410 ( -5.803 3.134 5.505) 8.590 2.494 ( 1.750 -1.130 1.095) 2.353 2.634 ( -0.224 -2.464 -0.032) 2.474 2.872 ( 2.700 4.505 -1.743) 5.533 2.946 ( 5.912 1.101 0.105) 6.015 3.126 ( -3.225 -2.354 -11.643) 12.309 3.195 ( -1.583 -0.491 -1.269) 2.088 3.343 ( 0.078 -1.346 1.038) 1.702 3.363 ( -1.151 1.960 -10.860) 11.096 3.561 ( 1.308 1.345 2.969) 3.513 3.652 ( 5.746 0.517 1.498) 5.960 3.739 ( 6.643 4.813 -6.206) 10.286 4.062 ( -2.787 -0.907 6.063) 6.734 4.097 ( -1.691 -2.142 0.783) 2.839 4.197 ( -3.763 1.555 -1.390) 4.302 4.245 ( -0.184 -3.195 -0.707) 3.278 4.431 ( 9.141 5.270 -2.087) 10.756 4.523 ( -2.288 -1.148 3.895) 4.661 5.124 ( -5.020 -2.910 -6.474) 8.694 ======================= Grid point 223 (40/54) ======================= q-point: ( 0.43 0.00 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.400 ( -0.260 -0.468 8.353) 8.370 1.789 ( -0.445 5.669 6.705) 8.791 1.854 ( 0.367 -5.939 8.897) 10.703 1.933 ( -3.655 -2.408 2.430) 5.006 2.204 ( -0.624 -1.249 -7.373) 7.504 2.331 ( -3.319 1.128 2.462) 4.284 2.546 ( 2.343 0.256 -0.151) 2.361 2.605 ( -0.816 -1.068 2.418) 2.766 2.940 ( 1.356 0.969 -4.468) 4.769 3.056 ( 1.396 1.902 -10.133) 10.404 3.089 ( 1.708 2.081 -2.008) 3.359 3.163 ( -0.496 -3.289 1.230) 3.546 3.316 ( -1.145 -1.430 9.607) 9.781 3.361 ( -1.321 1.969 -15.411) 15.592 3.582 ( 0.638 0.308 5.058) 5.108 3.707 ( 1.330 -1.453 1.775) 2.651 3.891 ( 4.503 4.388 -2.658) 6.826 4.005 ( -2.333 -2.810 -0.227) 3.660 4.092 ( 1.303 1.187 0.336) 1.795 4.151 ( -3.155 2.139 1.626) 4.144 4.204 ( 0.220 -3.532 -2.747) 4.480 4.469 ( -1.682 -0.726 5.554) 5.848 4.635 ( 6.280 3.663 -5.187) 8.931 4.995 ( -4.669 -2.721 -4.166) 6.823 ======================= Grid point 228 (41/54) ======================= q-point: ( 0.14 0.14 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.473 ( -2.112 -3.139 14.770) 15.247 1.662 ( 1.571 1.663 12.408) 12.618 2.021 ( -2.363 -5.576 -0.453) 6.073 2.076 ( -3.243 -3.446 -5.460) 7.225 2.272 ( -3.376 -0.181 5.379) 6.353 2.387 ( 3.094 -2.646 4.051) 5.744 2.539 ( 0.085 -2.200 1.846) 2.874 2.615 ( -4.136 -1.182 -0.307) 4.312 2.849 ( 4.205 1.479 -1.807) 4.810 2.904 ( 0.864 6.395 0.480) 6.471 3.146 ( -3.111 -5.133 -11.176) 12.685 3.235 ( -0.436 -1.803 -4.021) 4.428 3.279 ( 0.358 1.037 -2.416) 2.654 3.479 ( 2.829 2.332 -7.858) 8.671 3.506 ( 1.955 2.508 -0.137) 3.183 3.585 ( -0.539 3.240 2.499) 4.127 3.707 ( 4.621 7.480 -4.212) 9.749 4.086 ( -0.832 -2.312 5.145) 5.701 4.127 ( -2.966 -1.885 4.429) 5.654 4.174 ( -0.115 -4.840 -3.677) 6.079 4.272 ( -0.875 0.536 -0.389) 1.097 4.373 ( 4.995 8.680 -2.032) 10.219 4.536 ( -1.188 -2.252 4.441) 5.119 5.154 ( -2.610 -4.509 -7.121) 8.824 ======================= Grid point 229 (42/54) ======================= q-point: ( 0.29 0.14 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.427 ( -1.484 1.366 10.696) 10.885 1.723 ( 4.881 -1.512 9.811) 11.062 1.882 ( -6.038 -7.283 2.093) 9.689 1.972 ( -3.488 -0.541 -0.668) 3.593 2.225 ( -1.903 1.310 -0.935) 2.493 2.436 ( 1.801 -2.093 4.766) 5.508 2.462 ( -2.501 -1.733 1.135) 3.248 2.597 ( 0.549 0.848 -2.052) 2.287 2.883 ( 1.579 -2.735 -7.378) 8.025 3.036 ( 5.532 4.291 4.349) 8.242 3.060 ( -1.160 -2.840 -7.994) 8.563 3.208 ( -2.550 3.236 -4.039) 5.770 3.313 ( 0.335 0.186 5.717) 5.730 3.484 ( -5.280 5.991 -13.696) 15.854 3.592 ( 2.805 -1.764 0.619) 3.371 3.604 ( 3.595 0.328 3.704) 5.172 3.851 ( 4.408 4.313 -0.642) 6.200 4.028 ( -4.184 -3.041 0.323) 5.183 4.073 ( 0.447 -2.570 4.231) 4.970 4.157 ( 2.233 -0.266 -2.816) 3.604 4.244 ( -3.153 1.609 -1.303) 3.772 4.479 ( -1.577 -2.910 6.052) 6.898 4.571 ( 6.488 7.378 -4.595) 10.847 5.036 ( -4.393 -5.448 -4.960) 8.577 ======================= Grid point 230 (43/54) ======================= q-point: ( 0.43 0.14 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.437 ( -1.601 3.835 5.912) 7.227 1.714 ( -1.002 -5.966 10.332) 11.972 1.821 ( 6.859 -4.158 3.161) 8.621 1.937 ( -1.816 3.351 2.464) 4.539 2.226 ( -0.645 3.561 -3.476) 5.018 2.346 ( -4.381 -0.419 2.771) 5.201 2.515 ( 6.059 -4.140 2.846) 7.871 2.598 ( -2.554 2.508 -2.895) 4.604 2.888 ( 3.563 -4.944 -9.854) 11.586 3.034 ( 0.166 -1.254 -6.810) 6.926 3.094 ( -0.421 -2.812 7.813) 8.314 3.252 ( -2.869 9.353 -4.232) 10.660 3.299 ( 1.719 0.570 9.708) 9.876 3.420 ( -5.878 1.982 -14.682) 15.939 3.615 ( -1.140 2.329 3.371) 4.253 3.675 ( 4.451 -1.937 0.368) 4.868 3.921 ( -3.578 -2.888 -0.937) 4.692 3.962 ( 4.121 1.148 1.047) 4.404 4.043 ( 1.465 -4.381 0.161) 4.622 4.179 ( -3.198 1.107 -2.944) 4.486 4.241 ( 0.286 4.623 0.341) 4.645 4.436 ( 0.906 -2.325 4.750) 5.366 4.702 ( -1.457 2.422 -4.563) 5.367 4.936 ( 1.514 -2.544 -3.409) 4.515 ======================= Grid point 232 (44/54) ======================= q-point: (-0.43 0.14 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.436 ( -0.674 1.740 10.670) 10.832 1.686 ( 0.935 -2.507 9.135) 9.518 1.906 ( 5.850 -0.576 3.524) 6.854 1.990 ( 3.902 1.842 -2.039) 4.773 2.275 ( -0.438 3.182 -2.068) 3.821 2.300 ( 2.046 0.147 4.117) 4.600 2.554 ( -1.386 -0.839 2.680) 3.132 2.580 ( 2.647 -1.158 -1.178) 3.120 2.888 ( -0.133 -2.387 -5.028) 5.567 3.014 ( -2.928 -1.333 -1.317) 3.476 3.063 ( 2.195 -0.738 -4.246) 4.836 3.227 ( -2.669 2.041 1.487) 3.674 3.328 ( -3.063 -1.086 -9.705) 10.234 3.420 ( 1.533 7.622 0.909) 7.827 3.586 ( -2.857 -0.621 -1.023) 3.097 3.673 ( -1.129 -5.427 1.376) 5.712 3.832 ( -4.930 -0.116 -1.682) 5.211 4.031 ( 2.695 1.195 5.168) 5.950 4.076 ( 5.283 -1.370 -5.291) 7.602 4.126 ( -2.595 0.477 1.655) 3.115 4.271 ( -0.185 1.325 -1.333) 1.889 4.474 ( 3.517 0.130 6.142) 7.079 4.571 ( -9.624 -1.898 -4.550) 10.813 5.036 ( 6.898 1.060 -4.975) 8.571 ======================= Grid point 237 (45/54) ======================= q-point: ( 0.29 0.29 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.502 ( 2.016 4.916 4.571) 7.009 1.662 ( 2.295 -2.874 8.614) 9.366 1.732 ( -6.836 -6.178 6.631) 11.352 1.974 ( -0.025 0.187 -2.980) 2.986 2.297 ( -1.323 5.219 2.752) 6.046 2.349 ( 6.697 -3.686 1.899) 7.877 2.427 ( -6.249 -2.955 3.960) 7.967 2.660 ( 2.939 4.104 -6.696) 8.385 2.799 ( -3.207 -4.550 -11.259) 12.560 3.036 ( 0.240 0.289 0.599) 0.707 3.057 ( 0.397 -0.483 5.251) 5.288 3.283 ( 0.418 0.290 8.757) 8.771 3.388 ( 0.505 8.530 -7.699) 11.502 3.498 ( 7.887 -4.588 -7.405) 11.751 3.566 ( -7.166 0.043 -6.673) 9.792 3.658 ( 0.829 1.970 3.526) 4.124 3.910 ( 2.959 1.812 2.291) 4.158 3.968 ( -4.031 -1.416 -1.883) 4.669 3.985 ( -0.256 -3.907 2.882) 4.862 4.201 ( 1.749 1.775 -4.926) 5.520 4.295 ( 0.756 3.316 1.330) 3.652 4.401 ( -1.929 -4.106 4.251) 6.217 4.728 ( 4.184 7.189 -3.310) 8.953 4.906 ( -3.817 -6.563 -3.559) 8.385 ======================= Grid point 275 (46/54) ======================= q-point: ( 0.00 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.861 ( 0.000 -0.000 10.787) 10.787 1.861 ( -0.000 0.000 10.787) 10.787 2.048 ( 0.000 0.000 -7.546) 7.546 2.048 ( -0.000 0.000 -7.546) 7.546 2.456 ( -0.000 0.000 4.249) 4.249 2.474 ( 0.000 0.000 3.364) 3.364 2.716 ( 0.000 -0.000 3.568) 3.568 2.716 ( -0.000 -0.000 3.568) 3.568 2.768 ( -0.000 0.000 -0.662) 0.662 2.768 ( -0.000 0.000 -0.662) 0.662 3.166 ( -0.000 0.000 -4.964) 4.964 3.166 ( -0.000 0.000 -4.964) 4.964 3.185 ( -0.000 0.000 -6.115) 6.115 3.185 ( 0.000 -0.000 -6.115) 6.115 3.368 ( -0.000 0.000 0.970) 0.970 3.403 ( 0.000 0.000 -2.641) 2.641 3.657 ( 0.000 -0.000 12.830) 12.830 3.924 ( 0.000 0.000 -12.110) 12.110 4.269 ( 0.000 0.000 2.107) 2.107 4.269 ( 0.000 0.000 2.107) 2.107 4.288 ( -0.000 0.000 0.143) 0.143 4.288 ( -0.000 0.000 0.143) 0.143 4.766 ( 0.000 0.000 12.131) 12.131 5.023 ( -0.000 -0.000 -12.270) 12.270 ======================= Grid point 276 (47/54) ======================= q-point: ( 0.14 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.807 ( -4.087 -2.553 10.771) 11.800 1.870 ( 0.444 0.526 9.543) 9.568 1.993 ( -3.941 -2.441 -7.739) 9.022 2.026 ( -1.739 -0.891 -6.004) 6.314 2.441 ( -2.683 -1.378 5.406) 6.191 2.474 ( 1.325 0.532 2.270) 2.681 2.654 ( -5.010 -1.511 4.605) 6.970 2.695 ( 0.062 -3.229 3.429) 4.711 2.763 ( -1.404 2.851 -2.975) 4.354 2.800 ( 2.316 -0.387 -4.190) 4.803 3.096 ( -2.413 -3.194 -0.807) 4.083 3.140 ( -2.112 1.820 -3.719) 4.648 3.180 ( -0.932 -0.395 -5.322) 5.417 3.233 ( 4.042 0.738 -7.290) 8.368 3.472 ( 6.758 3.906 -0.073) 7.806 3.486 ( 5.704 3.528 -1.959) 6.987 3.711 ( 3.573 2.012 13.174) 13.798 3.988 ( 3.705 2.145 -12.739) 13.439 4.227 ( -2.785 -1.506 2.881) 4.281 4.243 ( -1.812 -1.106 2.095) 2.983 4.269 ( -0.935 -0.605 -0.378) 1.176 4.278 ( -0.896 -0.490 -0.413) 1.101 4.758 ( -0.736 -0.423 12.108) 12.138 5.008 ( -1.342 -0.775 -11.635) 11.737 ======================= Grid point 277 (48/54) ======================= q-point: ( 0.29 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.688 ( -4.709 -3.414 10.598) 12.089 1.862 ( -3.419 -0.224 -0.311) 3.440 1.906 ( -0.909 -1.324 -2.290) 2.797 1.975 ( -2.339 -1.391 -3.482) 4.420 2.354 ( -4.063 -2.559 9.399) 10.555 2.499 ( 0.514 0.309 -2.313) 2.390 2.560 ( -3.531 -0.343 9.132) 9.797 2.667 ( 1.089 -3.601 2.157) 4.336 2.768 ( 1.101 -1.546 -8.044) 8.265 2.824 ( -2.114 4.619 -8.079) 9.543 3.042 ( 0.181 -3.072 -0.219) 3.085 3.110 ( -3.332 1.676 -8.270) 9.073 3.217 ( 4.135 2.390 5.312) 7.143 3.344 ( 6.668 1.399 -4.689) 8.270 3.628 ( 6.378 1.605 0.013) 6.577 3.642 ( 4.659 6.789 -1.966) 8.465 3.761 ( 0.160 -1.290 10.952) 11.029 3.988 ( -4.119 -2.289 -9.700) 10.784 4.176 ( -1.571 -0.211 4.159) 4.451 4.215 ( -1.587 0.575 0.964) 1.944 4.239 ( 0.242 -2.267 1.085) 2.525 4.320 ( 5.081 3.295 -5.328) 8.066 4.727 ( -1.782 -1.015 11.699) 11.878 4.954 ( -3.137 -1.818 -10.021) 10.657 ======================= Grid point 278 (49/54) ======================= q-point: ( 0.43 0.00 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.595 ( -2.027 -1.610 10.389) 10.707 1.794 ( -1.911 -0.639 -6.869) 7.159 1.901 ( -0.425 0.687 -0.706) 1.073 1.929 ( -0.826 -1.222 -1.863) 2.376 2.274 ( -1.793 -1.304 12.378) 12.575 2.500 ( -0.337 0.170 -5.947) 5.959 2.519 ( -0.998 0.059 13.805) 13.841 2.661 ( 0.947 -1.514 2.125) 2.776 2.775 ( 2.696 -3.890 -9.731) 10.821 2.824 ( -3.509 5.504 -9.546) 11.565 3.032 ( 0.924 -1.272 -2.727) 3.148 3.073 ( -1.755 0.574 -8.723) 8.917 3.336 ( 4.607 2.159 10.507) 11.674 3.468 ( 3.778 1.094 1.338) 4.155 3.683 ( -2.048 1.433 4.655) 5.284 3.731 ( 1.125 -3.699 0.848) 3.958 3.770 ( 2.203 4.803 -4.110) 6.694 3.874 ( -3.125 -3.062 -8.966) 9.976 4.148 ( -1.062 0.349 2.196) 2.464 4.171 ( -1.711 -1.211 -0.331) 2.122 4.281 ( 2.623 0.946 7.871) 8.350 4.441 ( 3.081 1.898 -7.061) 7.935 4.693 ( -0.464 -0.256 8.790) 8.806 4.870 ( -2.966 -1.723 -7.786) 8.509 ======================= Grid point 283 (50/54) ======================= q-point: ( 0.14 0.14 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.728 ( -3.221 -4.416 10.264) 11.629 1.867 ( 0.797 -1.561 7.130) 7.343 1.916 ( -3.110 -3.744 -7.458) 8.905 1.993 ( -1.173 -2.147 -4.217) 4.875 2.392 ( -1.995 -3.398 7.226) 8.230 2.483 ( 0.132 0.344 1.807) 1.844 2.579 ( -1.331 -4.645 3.789) 6.141 2.663 ( -3.389 0.214 3.024) 4.547 2.748 ( -1.560 -3.117 -6.715) 7.566 2.841 ( 4.244 2.624 -7.359) 8.891 3.072 ( -2.935 1.992 3.297) 4.843 3.143 ( 4.292 -1.490 0.242) 4.550 3.191 ( 1.782 0.514 -5.259) 5.576 3.281 ( -1.061 5.351 -9.164) 10.665 3.560 ( 3.169 4.826 3.029) 6.520 3.627 ( 4.961 7.034 -3.403) 9.255 3.761 ( 0.493 2.054 12.249) 12.429 4.011 ( -1.078 -1.999 -10.813) 11.049 4.185 ( -0.733 -2.049 3.520) 4.139 4.214 ( -0.569 -2.165 3.137) 3.854 4.250 ( -1.249 0.582 -1.391) 1.958 4.292 ( 2.240 2.972 -3.512) 5.117 4.738 ( -0.922 -1.614 11.936) 12.080 4.972 ( -1.563 -2.700 -10.521) 10.974 ======================= Grid point 284 (51/54) ======================= q-point: ( 0.29 0.14 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.628 ( -3.253 -1.912 9.364) 10.096 1.826 ( -2.335 -2.356 -9.848) 10.391 1.874 ( 1.238 -2.066 5.427) 5.938 1.939 ( -1.765 -2.230 0.317) 2.862 2.312 ( -3.379 -1.017 8.589) 9.286 2.500 ( 1.053 0.039 -1.949) 2.215 2.521 ( 0.590 -4.406 1.013) 4.559 2.597 ( -2.496 -1.405 -1.429) 3.201 2.702 ( 1.001 -3.719 2.354) 4.514 2.952 ( 0.882 6.205 -12.805) 14.257 3.047 ( -2.354 3.422 3.930) 5.718 3.192 ( -4.740 4.778 -9.364) 11.532 3.232 ( 5.854 0.132 6.448) 8.710 3.373 ( 6.761 1.667 -4.882) 8.505 3.634 ( 1.847 -3.788 6.281) 7.563 3.716 ( -0.263 -0.118 2.789) 2.804 3.813 ( 2.086 7.645 -0.595) 7.947 3.919 ( -3.905 -3.185 -7.669) 9.176 4.142 ( -0.767 -3.738 2.743) 4.700 4.180 ( -1.422 -2.452 -0.368) 2.859 4.271 ( 1.711 4.395 5.493) 7.240 4.408 ( 3.879 4.443 -6.966) 9.128 4.699 ( -0.964 -1.274 10.257) 10.380 4.896 ( -2.896 -3.664 -8.527) 9.723 ======================= Grid point 285 (52/54) ======================= q-point: ( 0.43 0.14 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.592 ( -0.070 1.075 9.025) 9.089 1.787 ( -0.556 -0.057 -7.895) 7.914 1.858 ( 0.607 -2.608 2.567) 3.709 1.921 ( 1.547 -1.249 0.290) 2.009 2.272 ( -0.868 1.413 8.639) 8.797 2.498 ( 1.456 -2.392 -0.798) 2.912 2.506 ( -0.994 -0.379 -0.367) 1.125 2.594 ( 4.587 -2.764 -0.933) 5.437 2.685 ( 1.085 -3.381 3.332) 4.869 2.964 ( -5.905 6.575 -9.862) 13.242 3.074 ( 0.090 3.506 -4.688) 5.855 3.145 ( -5.682 6.261 -6.369) 10.585 3.323 ( 2.592 -2.981 10.281) 11.014 3.471 ( 1.989 -0.951 2.055) 3.014 3.607 ( 3.607 -6.400 -0.961) 7.409 3.678 ( -0.095 -1.950 -1.798) 2.654 3.863 ( -2.983 3.234 -0.994) 4.511 3.903 ( -1.230 5.310 -4.147) 6.849 4.101 ( 1.380 -3.845 3.057) 5.103 4.144 ( 0.976 -1.520 -1.396) 2.283 4.333 ( -1.411 3.196 6.963) 7.790 4.464 ( -0.193 0.040 -4.172) 4.177 4.695 ( -0.321 0.534 5.223) 5.260 4.831 ( 1.086 -1.853 -6.541) 6.885 ======================= Grid point 287 (53/54) ======================= q-point: (-0.43 0.14 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.640 ( 3.385 1.481 9.450) 10.147 1.808 ( 2.452 0.932 -2.075) 3.345 1.867 ( 2.360 -1.172 -0.787) 2.750 1.949 ( 2.163 -0.018 -2.872) 3.596 2.313 ( 2.930 2.062 8.230) 8.976 2.487 ( 0.189 -1.063 5.134) 5.246 2.515 ( 2.007 -0.405 -0.546) 2.119 2.662 ( 2.037 0.350 6.388) 6.714 2.679 ( 5.116 -5.525 -9.351) 12.006 2.902 ( -7.107 5.233 -10.314) 13.575 3.098 ( -0.366 2.017 -3.501) 4.057 3.133 ( -3.600 6.041 -1.353) 7.162 3.242 ( -3.471 -4.667 6.085) 8.418 3.417 ( -4.568 -5.006 -7.422) 10.050 3.613 ( 2.561 -2.339 6.584) 7.442 3.707 ( -0.841 0.281 -0.442) 0.991 3.825 ( -5.622 1.910 1.809) 6.207 3.923 ( 3.781 1.194 -7.217) 8.234 4.130 ( 3.479 -0.399 3.926) 5.261 4.178 ( 2.482 -0.009 0.012) 2.482 4.283 ( -3.913 0.091 3.914) 5.535 4.405 ( -5.848 -1.028 -6.815) 9.039 4.699 ( 1.583 0.210 10.301) 10.424 4.896 ( 4.617 0.667 -8.535) 9.726 ======================= Grid point 292 (54/54) ======================= q-point: ( 0.29 0.29 0.45) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 4.65e-08 4.65e-08 Number of triplets: 270 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.608 ( -0.533 -0.374 7.042) 7.072 1.790 ( -0.061 -0.681 -9.349) 9.374 1.839 ( 0.621 -0.582 6.130) 6.189 1.885 ( -2.381 -2.441 4.409) 5.574 2.317 ( 1.271 1.450 2.086) 2.841 2.421 ( -2.821 -4.120 -0.907) 5.076 2.513 ( 1.046 1.166 -5.048) 5.286 2.564 ( -2.299 -2.162 -7.738) 8.357 2.655 ( 0.170 -0.543 17.373) 17.383 3.052 ( 2.685 3.030 -19.299) 19.719 3.139 ( 0.791 3.482 6.562) 7.470 3.213 ( 0.877 -0.076 7.351) 7.404 3.307 ( 3.350 4.269 -5.045) 7.409 3.415 ( -1.574 1.379 -8.503) 8.757 3.517 ( -2.119 -4.789 8.330) 9.839 3.667 ( -1.724 -3.944 -4.667) 6.349 3.927 ( 1.851 3.145 1.516) 3.952 3.956 ( 2.483 5.319 -0.527) 5.894 4.050 ( -2.109 -4.468 3.170) 5.870 4.119 ( -1.747 -3.056 -3.591) 5.029 4.374 ( 2.435 4.593 5.349) 7.459 4.457 ( -0.211 -0.589 -0.973) 1.157 4.705 ( 1.400 2.413 2.586) 3.804 4.807 ( -2.585 -4.461 -5.739) 7.715 =================== 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 3/12936 10.0 396.345 396.345 512.681 0.000 -0.000 -0.000 3/12936 20.0 70.222 70.222 108.120 0.000 -0.000 -0.000 3/12936 30.0 23.895 23.895 39.367 -0.000 -0.000 -0.000 3/12936 40.0 12.345 12.345 21.378 -0.000 -0.000 -0.000 3/12936 50.0 8.057 8.057 14.471 -0.000 -0.000 -0.000 3/12936 60.0 5.978 5.978 11.018 -0.000 -0.000 -0.000 3/12936 70.0 4.778 4.778 8.969 -0.000 -0.000 -0.000 3/12936 80.0 3.999 3.999 7.605 -0.000 -0.000 -0.000 3/12936 90.0 3.451 3.451 6.626 -0.000 -0.000 -0.000 3/12936 100.0 3.043 3.043 5.884 -0.000 -0.000 -0.000 3/12936 110.0 2.726 2.726 5.300 -0.000 -0.000 -0.000 3/12936 120.0 2.472 2.472 4.826 -0.000 -0.000 -0.000 3/12936 130.0 2.263 2.263 4.434 -0.000 -0.000 -0.000 3/12936 140.0 2.088 2.088 4.102 -0.000 -0.000 -0.000 3/12936 150.0 1.939 1.939 3.818 -0.000 -0.000 -0.000 3/12936 160.0 1.811 1.811 3.572 -0.000 -0.000 -0.000 3/12936 170.0 1.699 1.699 3.356 -0.000 -0.000 -0.000 3/12936 180.0 1.600 1.600 3.165 -0.000 -0.000 -0.000 3/12936 190.0 1.512 1.512 2.996 -0.000 -0.000 -0.000 3/12936 200.0 1.434 1.434 2.843 -0.000 -0.000 -0.000 3/12936 210.0 1.364 1.364 2.706 -0.000 -0.000 -0.000 3/12936 220.0 1.300 1.300 2.582 -0.000 -0.000 -0.000 3/12936 230.0 1.242 1.242 2.468 -0.000 -0.000 -0.000 3/12936 240.0 1.189 1.189 2.364 -0.000 -0.000 -0.000 3/12936 250.0 1.141 1.141 2.269 -0.000 -0.000 -0.000 3/12936 260.0 1.096 1.096 2.181 -0.000 -0.000 -0.000 3/12936 270.0 1.055 1.055 2.100 -0.000 -0.000 -0.000 3/12936 280.0 1.016 1.016 2.025 -0.000 -0.000 -0.000 3/12936 290.0 0.981 0.981 1.955 -0.000 -0.000 -0.000 3/12936 300.0 0.948 0.948 1.889 -0.000 -0.000 -0.000 3/12936 310.0 0.917 0.917 1.828 -0.000 -0.000 -0.000 3/12936 320.0 0.888 0.888 1.771 -0.000 -0.000 -0.000 3/12936 330.0 0.861 0.861 1.717 -0.000 -0.000 -0.000 3/12936 340.0 0.835 0.835 1.666 -0.000 -0.000 -0.000 3/12936 350.0 0.811 0.811 1.619 -0.000 -0.000 -0.000 3/12936 360.0 0.788 0.788 1.574 -0.000 -0.000 -0.000 3/12936 370.0 0.767 0.767 1.531 -0.000 -0.000 -0.000 3/12936 380.0 0.746 0.746 1.491 -0.000 -0.000 -0.000 3/12936 390.0 0.727 0.727 1.453 -0.000 -0.000 -0.000 3/12936 400.0 0.709 0.709 1.416 -0.000 -0.000 -0.000 3/12936 410.0 0.691 0.691 1.382 -0.000 -0.000 -0.000 3/12936 420.0 0.675 0.675 1.349 -0.000 -0.000 -0.000 3/12936 430.0 0.659 0.659 1.318 -0.000 -0.000 -0.000 3/12936 440.0 0.644 0.644 1.288 -0.000 -0.000 -0.000 3/12936 450.0 0.630 0.630 1.259 -0.000 -0.000 -0.000 3/12936 460.0 0.616 0.616 1.232 -0.000 -0.000 -0.000 3/12936 470.0 0.603 0.603 1.206 -0.000 -0.000 -0.000 3/12936 480.0 0.590 0.590 1.181 -0.000 -0.000 -0.000 3/12936 490.0 0.578 0.578 1.157 -0.000 -0.000 -0.000 3/12936 500.0 0.567 0.567 1.133 -0.000 -0.000 -0.000 3/12936 510.0 0.555 0.555 1.111 -0.000 -0.000 -0.000 3/12936 520.0 0.545 0.545 1.090 -0.000 -0.000 -0.000 3/12936 530.0 0.534 0.534 1.069 -0.000 -0.000 -0.000 3/12936 540.0 0.524 0.524 1.050 -0.000 -0.000 -0.000 3/12936 550.0 0.515 0.515 1.031 -0.000 -0.000 -0.000 3/12936 560.0 0.506 0.506 1.012 -0.000 -0.000 -0.000 3/12936 570.0 0.497 0.497 0.995 -0.000 -0.000 -0.000 3/12936 580.0 0.488 0.488 0.977 -0.000 -0.000 -0.000 3/12936 590.0 0.480 0.480 0.961 -0.000 -0.000 -0.000 3/12936 600.0 0.472 0.472 0.945 -0.000 -0.000 -0.000 3/12936 610.0 0.464 0.464 0.929 -0.000 -0.000 -0.000 3/12936 620.0 0.457 0.457 0.914 -0.000 -0.000 -0.000 3/12936 630.0 0.449 0.449 0.900 -0.000 -0.000 -0.000 3/12936 640.0 0.442 0.442 0.886 -0.000 -0.000 -0.000 3/12936 650.0 0.436 0.436 0.872 -0.000 -0.000 -0.000 3/12936 660.0 0.429 0.429 0.859 -0.000 -0.000 -0.000 3/12936 670.0 0.423 0.423 0.846 -0.000 -0.000 -0.000 3/12936 680.0 0.416 0.416 0.834 -0.000 -0.000 -0.000 3/12936 690.0 0.410 0.410 0.822 -0.000 -0.000 -0.000 3/12936 700.0 0.404 0.404 0.810 -0.000 -0.000 -0.000 3/12936 710.0 0.399 0.399 0.799 -0.000 -0.000 -0.000 3/12936 720.0 0.393 0.393 0.788 -0.000 -0.000 -0.000 3/12936 730.0 0.388 0.388 0.777 -0.000 -0.000 -0.000 3/12936 740.0 0.383 0.383 0.767 -0.000 -0.000 -0.000 3/12936 750.0 0.377 0.377 0.756 -0.000 -0.000 -0.000 3/12936 760.0 0.372 0.372 0.746 -0.000 -0.000 -0.000 3/12936 770.0 0.368 0.368 0.737 -0.000 -0.000 -0.000 3/12936 780.0 0.363 0.363 0.727 -0.000 -0.000 -0.000 3/12936 790.0 0.358 0.358 0.718 -0.000 -0.000 -0.000 3/12936 800.0 0.354 0.354 0.709 -0.000 -0.000 -0.000 3/12936 810.0 0.349 0.349 0.701 -0.000 -0.000 -0.000 3/12936 820.0 0.345 0.345 0.692 -0.000 -0.000 -0.000 3/12936 830.0 0.341 0.341 0.684 -0.000 -0.000 -0.000 3/12936 840.0 0.337 0.337 0.676 -0.000 -0.000 -0.000 3/12936 850.0 0.333 0.333 0.668 -0.000 -0.000 -0.000 3/12936 860.0 0.329 0.329 0.660 -0.000 -0.000 -0.000 3/12936 870.0 0.325 0.325 0.652 -0.000 -0.000 -0.000 3/12936 880.0 0.322 0.322 0.645 -0.000 -0.000 -0.000 3/12936 890.0 0.318 0.318 0.638 -0.000 -0.000 -0.000 3/12936 900.0 0.315 0.315 0.631 -0.000 -0.000 -0.000 3/12936 910.0 0.311 0.311 0.624 -0.000 -0.000 -0.000 3/12936 920.0 0.308 0.308 0.617 -0.000 -0.000 -0.000 3/12936 930.0 0.304 0.304 0.610 -0.000 -0.000 -0.000 3/12936 940.0 0.301 0.301 0.604 -0.000 -0.000 -0.000 3/12936 950.0 0.298 0.298 0.598 -0.000 -0.000 -0.000 3/12936 960.0 0.295 0.295 0.591 -0.000 -0.000 -0.000 3/12936 970.0 0.292 0.292 0.585 -0.000 -0.000 -0.000 3/12936 980.0 0.289 0.289 0.579 -0.000 -0.000 -0.000 3/12936 990.0 0.286 0.286 0.574 -0.000 -0.000 -0.000 3/12936 1000.0 0.283 0.283 0.568 -0.000 -0.000 -0.000 3/12936 Thermal conductivity related properties were written into "kappa-m7711.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 05:23:15]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|