----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 23:44:34]------------------------- 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: [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.242729473952777 0.000000000000000 0.000000000000000 b -3.621364736976389 6.272387717181409 0.000000000000000 c 0.000000000000000 0.000000000000000 5.707614130000000 Atomic positions (fractional): *1 Na 0.14435816144061 0.28871632288122 0.60973893720560 22.990 *2 Na 0.06647621130855 0.53323810565428 0.28721673840861 22.990 3 Na 0.14435816144061 0.85564183855939 0.60973893720560 22.990 4 Na 0.46676189434572 0.53323810565428 0.28721673840861 22.990 5 Na 0.46676189434572 0.93352378869145 0.28721673840861 22.990 6 Na 0.28871632288122 0.14435816144061 0.10973893720560 22.990 7 Na 0.71128367711878 0.85564183855939 0.60973893720560 22.990 8 Na 0.53323810565428 0.06647621130855 0.78721673840861 22.990 9 Na 0.53323810565428 0.46676189434572 0.78721673840861 22.990 10 Na 0.85564183855939 0.14435816144061 0.10973893720560 22.990 11 Na 0.93352378869145 0.46676189434572 0.78721673840861 22.990 12 Na 0.85564183855939 0.71128367711878 0.10973893720560 22.990 *13 Be 0.33333333333333 0.66666666666667 0.89282681481649 9.012 14 Be 0.66666666666667 0.33333333333333 0.39282681481649 9.012 *15 O 0.20207432147830 0.40414864295661 0.99313298186029 15.999 *16 O 0.33333333333333 0.66666666666667 0.59615486276002 15.999 17 O 0.20207432147830 0.79792567852170 0.99313298186029 15.999 18 O 0.59585135704339 0.79792567852170 0.99313298186029 15.999 19 O 0.40414864295661 0.20207432147830 0.49313298186029 15.999 20 O 0.66666666666667 0.33333333333333 0.09615486276002 15.999 21 O 0.79792567852170 0.20207432147830 0.49313298186029 15.999 22 O 0.79792567852170 0.59585135704339 0.49313298186029 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.242729473952777 0.000000000000000 0.000000000000000 b -3.621364736976389 6.272387717181409 0.000000000000000 c 0.000000000000000 0.000000000000000 5.707614130000000 Atomic positions (fractional): *1 Na 0.14435816144061 0.28871632288122 0.60973893720560 22.990 > 1 *2 Na 0.06647621130855 0.53323810565428 0.28721673840861 22.990 > 2 3 Na 0.14435816144061 0.85564183855939 0.60973893720560 22.990 > 3 4 Na 0.46676189434572 0.53323810565428 0.28721673840861 22.990 > 4 5 Na 0.46676189434572 0.93352378869145 0.28721673840861 22.990 > 5 6 Na 0.28871632288122 0.14435816144061 0.10973893720560 22.990 > 6 7 Na 0.71128367711878 0.85564183855939 0.60973893720560 22.990 > 7 8 Na 0.53323810565428 0.06647621130855 0.78721673840861 22.990 > 8 9 Na 0.53323810565428 0.46676189434572 0.78721673840861 22.990 > 9 10 Na 0.85564183855939 0.14435816144061 0.10973893720560 22.990 > 10 11 Na 0.93352378869145 0.46676189434572 0.78721673840861 22.990 > 11 12 Na 0.85564183855939 0.71128367711878 0.10973893720560 22.990 > 12 *13 Be 0.33333333333333 0.66666666666667 0.89282681481649 9.012 > 13 14 Be 0.66666666666667 0.33333333333333 0.39282681481649 9.012 > 14 *15 O 0.20207432147830 0.40414864295661 0.99313298186029 15.999 > 15 *16 O 0.33333333333333 0.66666666666667 0.59615486276002 15.999 > 16 17 O 0.20207432147830 0.79792567852170 0.99313298186029 15.999 > 17 18 O 0.59585135704339 0.79792567852170 0.99313298186029 15.999 > 18 19 O 0.40414864295661 0.20207432147830 0.49313298186029 15.999 > 19 20 O 0.66666666666667 0.33333333333333 0.09615486276002 15.999 > 20 21 O 0.79792567852170 0.20207432147830 0.49313298186029 15.999 > 21 22 O 0.79792567852170 0.59585135704339 0.49313298186029 15.999 > 22 -------------------------------- super cell -------------------------------- Lattice vectors: a 7.242729473952777 0.000000000000000 0.000000000000000 b -3.621364736976389 6.272387717181409 0.000000000000000 c 0.000000000000000 0.000000000000000 11.415228259999999 Atomic positions (fractional): *1 Na 0.14435816144061 0.28871632288122 0.30486946860280 22.990 > 1 2 Na 0.14435816144061 0.28871632288122 0.80486946860280 22.990 > 1 *3 Na 0.06647621130855 0.53323810565428 0.14360836920431 22.990 > 2 4 Na 0.06647621130855 0.53323810565428 0.64360836920431 22.990 > 2 5 Na 0.14435816144061 0.85564183855939 0.30486946860280 22.990 > 3 6 Na 0.14435816144061 0.85564183855939 0.80486946860280 22.990 > 3 7 Na 0.46676189434572 0.53323810565428 0.14360836920431 22.990 > 4 8 Na 0.46676189434572 0.53323810565428 0.64360836920431 22.990 > 4 9 Na 0.46676189434572 0.93352378869145 0.14360836920431 22.990 > 5 10 Na 0.46676189434572 0.93352378869145 0.64360836920431 22.990 > 5 11 Na 0.28871632288122 0.14435816144061 0.05486946860280 22.990 > 6 12 Na 0.28871632288122 0.14435816144061 0.55486946860280 22.990 > 6 13 Na 0.71128367711878 0.85564183855939 0.30486946860280 22.990 > 7 14 Na 0.71128367711878 0.85564183855939 0.80486946860280 22.990 > 7 15 Na 0.53323810565428 0.06647621130855 0.39360836920431 22.990 > 8 16 Na 0.53323810565428 0.06647621130855 0.89360836920431 22.990 > 8 17 Na 0.53323810565428 0.46676189434572 0.39360836920431 22.990 > 9 18 Na 0.53323810565428 0.46676189434572 0.89360836920431 22.990 > 9 19 Na 0.85564183855939 0.14435816144061 0.05486946860280 22.990 > 10 20 Na 0.85564183855939 0.14435816144061 0.55486946860280 22.990 > 10 21 Na 0.93352378869145 0.46676189434572 0.39360836920431 22.990 > 11 22 Na 0.93352378869145 0.46676189434572 0.89360836920431 22.990 > 11 23 Na 0.85564183855939 0.71128367711878 0.05486946860280 22.990 > 12 24 Na 0.85564183855939 0.71128367711878 0.55486946860280 22.990 > 12 *25 Be 0.33333333333333 0.66666666666667 0.44641340740824 9.012 > 13 26 Be 0.33333333333333 0.66666666666667 0.94641340740824 9.012 > 13 27 Be 0.66666666666667 0.33333333333333 0.19641340740825 9.012 > 14 28 Be 0.66666666666667 0.33333333333333 0.69641340740824 9.012 > 14 *29 O 0.20207432147830 0.40414864295661 0.49656649093014 15.999 > 15 30 O 0.20207432147830 0.40414864295661 0.99656649093014 15.999 > 15 *31 O 0.33333333333333 0.66666666666667 0.29807743138001 15.999 > 16 32 O 0.33333333333333 0.66666666666667 0.79807743138001 15.999 > 16 33 O 0.20207432147830 0.79792567852170 0.49656649093014 15.999 > 17 34 O 0.20207432147830 0.79792567852170 0.99656649093014 15.999 > 17 35 O 0.59585135704339 0.79792567852170 0.49656649093014 15.999 > 18 36 O 0.59585135704339 0.79792567852170 0.99656649093014 15.999 > 18 37 O 0.40414864295661 0.20207432147830 0.24656649093014 15.999 > 19 38 O 0.40414864295661 0.20207432147830 0.74656649093014 15.999 > 19 39 O 0.66666666666667 0.33333333333333 0.04807743138001 15.999 > 20 40 O 0.66666666666667 0.33333333333333 0.54807743138001 15.999 > 20 41 O 0.79792567852170 0.20207432147830 0.24656649093014 15.999 > 21 42 O 0.79792567852170 0.20207432147830 0.74656649093014 15.999 > 21 43 O 0.79792567852170 0.59585135704339 0.24656649093014 15.999 > 22 44 O 0.79792567852170 0.59585135704339 0.74656649093014 15.999 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2350485 -0.0000000 0.0000000 0.0000000 3.2350485 0.0000000 0.0000000 0.0000000 3.1057708 -------------------------- Born effective charges -------------------------- 1 Na 0.9702678 -0.0000000 0.0000000 -0.0000000 0.9285776 0.0015358 -0.0000000 0.0342377 0.9342203 2 Na 0.9879728 0.1039940 -0.0156941 0.1039940 0.8678908 -0.0090610 -0.0429970 -0.0248243 0.9806491 3 Na 0.9390001 0.0180524 0.0013300 0.0180524 0.9598453 -0.0007679 0.0296507 -0.0171188 0.9342203 4 Na 0.9879728 -0.1039940 0.0156941 -0.1039940 0.8678908 -0.0090610 0.0429970 -0.0248243 0.9806491 5 Na 0.8078499 0.0000000 0.0000000 -0.0000000 1.0480138 0.0181220 -0.0000000 0.0496486 0.9806491 6 Na 0.9390001 -0.0180524 0.0013300 -0.0180524 0.9598453 0.0007679 0.0296507 0.0171188 0.9342203 7 Na 0.9390001 -0.0180524 -0.0013300 -0.0180524 0.9598453 -0.0007679 -0.0296507 -0.0171188 0.9342203 8 Na 0.8078499 0.0000000 -0.0000000 -0.0000000 1.0480138 -0.0181220 0.0000000 -0.0496486 0.9806491 9 Na 0.9879728 -0.1039940 -0.0156941 -0.1039940 0.8678908 0.0090610 -0.0429970 0.0248243 0.9806491 10 Na 0.9390001 0.0180524 -0.0013300 0.0180524 0.9598453 0.0007679 -0.0296507 0.0171188 0.9342203 11 Na 0.9879728 0.1039940 0.0156941 0.1039940 0.8678908 0.0090610 0.0429970 0.0248243 0.9806491 12 Na 0.9702678 -0.0000000 0.0000000 -0.0000000 0.9285776 -0.0015358 -0.0000000 -0.0342377 0.9342203 13 Be 1.7814647 -0.0000000 0.0000000 -0.0000000 1.7814647 0.0000000 -0.0000000 0.0000000 1.5289833 14 Be 1.7814647 -0.0000000 0.0000000 -0.0000000 1.7814647 0.0000000 -0.0000000 0.0000000 1.5289833 15 O -1.6793388 0.0000000 0.0000000 0.0000000 -2.1920572 0.2313958 -0.0000000 0.2136801 -1.6540089 16 O -1.6064343 0.0000000 0.0000000 0.0000000 -1.6064343 0.0000000 -0.0000000 0.0000000 -2.3115647 17 O -2.0638776 0.2220136 0.2003946 0.2220136 -1.8075184 -0.1156979 0.1850524 -0.1068400 -1.6540089 18 O -2.0638776 -0.2220136 -0.2003946 -0.2220136 -1.8075184 -0.1156979 -0.1850524 -0.1068400 -1.6540089 19 O -2.0638776 -0.2220136 0.2003946 -0.2220136 -1.8075184 0.1156979 0.1850524 0.1068400 -1.6540089 20 O -1.6064343 0.0000000 0.0000000 0.0000000 -1.6064343 0.0000000 -0.0000000 0.0000000 -2.3115647 21 O -2.0638776 0.2220136 -0.2003946 0.2220136 -1.8075184 0.1156979 -0.1850524 0.1068400 -1.6540089 22 O -1.6793388 0.0000000 -0.0000000 0.0000000 -2.1920572 -0.2313958 0.0000000 -0.2136801 -1.6540089 ---------------------------------------------------------------------------- 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: 132/132 Permutation basis: 4422/4422 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 410 Number of blocks in projector: 288 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: 178 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 156 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 76 Use standard eigh solver. Tree of FC basis block matrices: - (410, 391), data: False |-- (76, 71), data: True |-- (156, 150), data: True |-- (178, 170), data: True ----- Solver_atoms: 1 -- 44 / 44 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 240 - Time: 0.108 Solver_block: 200 / 240 - Time: 0.122 Solver_block: 240 / 240 - Time: 0.057 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.291 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 132/132 Permutation basis: 4422/4422 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 410 Number of blocks in projector: 288 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: 178 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 156 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 76 Use standard eigh solver. Tree of FC basis block matrices: - (410, 391), data: False |-- (76, 71), data: True |-- (156, 150), data: True |-- (178, 170), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 23:44:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:44:39]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.242729473952777 0.000000000000000 0.000000000000000 b -3.621364736976389 6.272387717181409 0.000000000000000 c 0.000000000000000 0.000000000000000 5.707614130000000 Atomic positions (fractional): 1 Na 0.14435816144061 0.28871632288122 0.60973893720560 22.990 2 Na 0.06647621130855 0.53323810565428 0.28721673840861 22.990 3 Na 0.14435816144061 0.85564183855939 0.60973893720560 22.990 4 Na 0.46676189434572 0.53323810565428 0.28721673840861 22.990 5 Na 0.46676189434572 0.93352378869145 0.28721673840861 22.990 6 Na 0.28871632288122 0.14435816144061 0.10973893720560 22.990 7 Na 0.71128367711878 0.85564183855939 0.60973893720560 22.990 8 Na 0.53323810565428 0.06647621130855 0.78721673840861 22.990 9 Na 0.53323810565428 0.46676189434572 0.78721673840861 22.990 10 Na 0.85564183855939 0.14435816144061 0.10973893720560 22.990 11 Na 0.93352378869145 0.46676189434572 0.78721673840861 22.990 12 Na 0.85564183855939 0.71128367711878 0.10973893720560 22.990 13 Be 0.33333333333333 0.66666666666667 0.89282681481649 9.012 14 Be 0.66666666666667 0.33333333333333 0.39282681481649 9.012 15 O 0.20207432147830 0.40414864295661 0.99313298186029 15.999 16 O 0.33333333333333 0.66666666666667 0.59615486276002 15.999 17 O 0.20207432147830 0.79792567852170 0.99313298186029 15.999 18 O 0.59585135704339 0.79792567852170 0.99313298186029 15.999 19 O 0.40414864295661 0.20207432147830 0.49313298186029 15.999 20 O 0.66666666666667 0.33333333333333 0.09615486276002 15.999 21 O 0.79792567852170 0.20207432147830 0.49313298186029 15.999 22 O 0.79792567852170 0.59585135704339 0.49313298186029 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.242729473952777 0.000000000000000 0.000000000000000 b -3.621364736976389 6.272387717181409 0.000000000000000 c 0.000000000000000 0.000000000000000 11.415228259999999 Atomic positions (fractional): 1 Na 0.14435816144061 0.28871632288122 0.30486946860280 22.990 > 1 2 Na 0.14435816144061 0.28871632288122 0.80486946860280 22.990 > 1 3 Na 0.06647621130855 0.53323810565428 0.14360836920431 22.990 > 3 4 Na 0.06647621130855 0.53323810565428 0.64360836920431 22.990 > 3 5 Na 0.14435816144061 0.85564183855939 0.30486946860280 22.990 > 5 6 Na 0.14435816144061 0.85564183855939 0.80486946860280 22.990 > 5 7 Na 0.46676189434572 0.53323810565428 0.14360836920431 22.990 > 7 8 Na 0.46676189434572 0.53323810565428 0.64360836920431 22.990 > 7 9 Na 0.46676189434572 0.93352378869145 0.14360836920431 22.990 > 9 10 Na 0.46676189434572 0.93352378869145 0.64360836920431 22.990 > 9 11 Na 0.28871632288122 0.14435816144061 0.05486946860280 22.990 > 11 12 Na 0.28871632288122 0.14435816144061 0.55486946860280 22.990 > 11 13 Na 0.71128367711878 0.85564183855939 0.30486946860280 22.990 > 13 14 Na 0.71128367711878 0.85564183855939 0.80486946860280 22.990 > 13 15 Na 0.53323810565428 0.06647621130855 0.39360836920431 22.990 > 15 16 Na 0.53323810565428 0.06647621130855 0.89360836920431 22.990 > 15 17 Na 0.53323810565428 0.46676189434572 0.39360836920431 22.990 > 17 18 Na 0.53323810565428 0.46676189434572 0.89360836920431 22.990 > 17 19 Na 0.85564183855939 0.14435816144061 0.05486946860280 22.990 > 19 20 Na 0.85564183855939 0.14435816144061 0.55486946860280 22.990 > 19 21 Na 0.93352378869145 0.46676189434572 0.39360836920431 22.990 > 21 22 Na 0.93352378869145 0.46676189434572 0.89360836920431 22.990 > 21 23 Na 0.85564183855939 0.71128367711878 0.05486946860280 22.990 > 23 24 Na 0.85564183855939 0.71128367711878 0.55486946860280 22.990 > 23 25 Be 0.33333333333333 0.66666666666667 0.44641340740824 9.012 > 25 26 Be 0.33333333333333 0.66666666666667 0.94641340740824 9.012 > 25 27 Be 0.66666666666667 0.33333333333333 0.19641340740825 9.012 > 27 28 Be 0.66666666666667 0.33333333333333 0.69641340740824 9.012 > 27 29 O 0.20207432147830 0.40414864295661 0.49656649093014 15.999 > 29 30 O 0.20207432147830 0.40414864295661 0.99656649093014 15.999 > 29 31 O 0.33333333333333 0.66666666666667 0.29807743138001 15.999 > 31 32 O 0.33333333333333 0.66666666666667 0.79807743138001 15.999 > 31 33 O 0.20207432147830 0.79792567852170 0.49656649093014 15.999 > 33 34 O 0.20207432147830 0.79792567852170 0.99656649093014 15.999 > 33 35 O 0.59585135704339 0.79792567852170 0.49656649093014 15.999 > 35 36 O 0.59585135704339 0.79792567852170 0.99656649093014 15.999 > 35 37 O 0.40414864295661 0.20207432147830 0.24656649093014 15.999 > 37 38 O 0.40414864295661 0.20207432147830 0.74656649093014 15.999 > 37 39 O 0.66666666666667 0.33333333333333 0.04807743138001 15.999 > 39 40 O 0.66666666666667 0.33333333333333 0.54807743138001 15.999 > 39 41 O 0.79792567852170 0.20207432147830 0.24656649093014 15.999 > 41 42 O 0.79792567852170 0.20207432147830 0.74656649093014 15.999 > 41 43 O 0.79792567852170 0.59585135704339 0.24656649093014 15.999 > 43 44 O 0.79792567852170 0.59585135704339 0.74656649093014 15.999 > 43 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2350485 -0.0000000 0.0000000 0.0000000 3.2350485 0.0000000 0.0000000 0.0000000 3.1057708 -------------------------- Born effective charges -------------------------- 1 Na 0.9702678 -0.0000000 0.0000000 -0.0000000 0.9285776 0.0015358 -0.0000000 0.0342377 0.9342203 2 Na 0.9879728 0.1039940 -0.0156941 0.1039940 0.8678908 -0.0090610 -0.0429970 -0.0248243 0.9806491 3 Na 0.9390001 0.0180524 0.0013300 0.0180524 0.9598453 -0.0007679 0.0296507 -0.0171188 0.9342203 4 Na 0.9879728 -0.1039940 0.0156941 -0.1039940 0.8678908 -0.0090610 0.0429970 -0.0248243 0.9806491 5 Na 0.8078499 0.0000000 0.0000000 -0.0000000 1.0480138 0.0181220 -0.0000000 0.0496486 0.9806491 6 Na 0.9390001 -0.0180524 0.0013300 -0.0180524 0.9598453 0.0007679 0.0296507 0.0171188 0.9342203 7 Na 0.9390001 -0.0180524 -0.0013300 -0.0180524 0.9598453 -0.0007679 -0.0296507 -0.0171188 0.9342203 8 Na 0.8078499 0.0000000 -0.0000000 -0.0000000 1.0480138 -0.0181220 0.0000000 -0.0496486 0.9806491 9 Na 0.9879728 -0.1039940 -0.0156941 -0.1039940 0.8678908 0.0090610 -0.0429970 0.0248243 0.9806491 10 Na 0.9390001 0.0180524 -0.0013300 0.0180524 0.9598453 0.0007679 -0.0296507 0.0171188 0.9342203 11 Na 0.9879728 0.1039940 0.0156941 0.1039940 0.8678908 0.0090610 0.0429970 0.0248243 0.9806491 12 Na 0.9702678 -0.0000000 0.0000000 -0.0000000 0.9285776 -0.0015358 -0.0000000 -0.0342377 0.9342203 13 Be 1.7814647 -0.0000000 0.0000000 -0.0000000 1.7814647 0.0000000 -0.0000000 0.0000000 1.5289833 14 Be 1.7814647 -0.0000000 0.0000000 -0.0000000 1.7814647 0.0000000 -0.0000000 0.0000000 1.5289833 15 O -1.6793388 0.0000000 0.0000000 0.0000000 -2.1920572 0.2313958 -0.0000000 0.2136801 -1.6540089 16 O -1.6064343 0.0000000 0.0000000 0.0000000 -1.6064343 0.0000000 -0.0000000 0.0000000 -2.3115647 17 O -2.0638776 0.2220136 0.2003946 0.2220136 -1.8075184 -0.1156979 0.1850524 -0.1068400 -1.6540089 18 O -2.0638776 -0.2220136 -0.2003946 -0.2220136 -1.8075184 -0.1156979 -0.1850524 -0.1068400 -1.6540089 19 O -2.0638776 -0.2220136 0.2003946 -0.2220136 -1.8075184 0.1156979 0.1850524 0.1068400 -1.6540089 20 O -1.6064343 0.0000000 0.0000000 0.0000000 -1.6064343 0.0000000 -0.0000000 0.0000000 -2.3115647 21 O -2.0638776 0.2220136 -0.2003946 0.2220136 -1.8075184 0.1156979 -0.1850524 0.1068400 -1.6540089 22 O -1.6793388 0.0000000 -0.0000000 0.0000000 -2.1920572 -0.2313958 0.0000000 -0.2136801 -1.6540089 ---------------------------------------------------------------------------- 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): [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 3, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 29, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [-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[ 31, 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: -0.00000005 (zzz) -0.00000005 (zzz) -0.00000005 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zy) -0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:44:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 23:44:43]------------------------- 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): [1 1 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3mc (186) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.242729473952777 0.000000000000000 0.000000000000000 b -3.621364736976389 6.272387717181409 0.000000000000000 c 0.000000000000000 0.000000000000000 5.707614130000000 Atomic positions (fractional): 1 Na 0.14435816144061 0.28871632288122 0.60973893720560 22.990 2 Na 0.06647621130855 0.53323810565428 0.28721673840861 22.990 3 Na 0.14435816144061 0.85564183855939 0.60973893720560 22.990 4 Na 0.46676189434572 0.53323810565428 0.28721673840861 22.990 5 Na 0.46676189434572 0.93352378869145 0.28721673840861 22.990 6 Na 0.28871632288122 0.14435816144061 0.10973893720560 22.990 7 Na 0.71128367711878 0.85564183855939 0.60973893720560 22.990 8 Na 0.53323810565428 0.06647621130855 0.78721673840861 22.990 9 Na 0.53323810565428 0.46676189434572 0.78721673840861 22.990 10 Na 0.85564183855939 0.14435816144061 0.10973893720560 22.990 11 Na 0.93352378869145 0.46676189434572 0.78721673840861 22.990 12 Na 0.85564183855939 0.71128367711878 0.10973893720560 22.990 13 Be 0.33333333333333 0.66666666666667 0.89282681481649 9.012 14 Be 0.66666666666667 0.33333333333333 0.39282681481649 9.012 15 O 0.20207432147830 0.40414864295661 0.99313298186029 15.999 16 O 0.33333333333333 0.66666666666667 0.59615486276002 15.999 17 O 0.20207432147830 0.79792567852170 0.99313298186029 15.999 18 O 0.59585135704339 0.79792567852170 0.99313298186029 15.999 19 O 0.40414864295661 0.20207432147830 0.49313298186029 15.999 20 O 0.66666666666667 0.33333333333333 0.09615486276002 15.999 21 O 0.79792567852170 0.20207432147830 0.49313298186029 15.999 22 O 0.79792567852170 0.59585135704339 0.49313298186029 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.242729473952777 0.000000000000000 0.000000000000000 b -3.621364736976389 6.272387717181409 0.000000000000000 c 0.000000000000000 0.000000000000000 11.415228259999999 Atomic positions (fractional): 1 Na 0.14435816144061 0.28871632288122 0.30486946860280 22.990 > 1 2 Na 0.14435816144061 0.28871632288122 0.80486946860280 22.990 > 1 3 Na 0.06647621130855 0.53323810565428 0.14360836920431 22.990 > 3 4 Na 0.06647621130855 0.53323810565428 0.64360836920431 22.990 > 3 5 Na 0.14435816144061 0.85564183855939 0.30486946860280 22.990 > 5 6 Na 0.14435816144061 0.85564183855939 0.80486946860280 22.990 > 5 7 Na 0.46676189434572 0.53323810565428 0.14360836920431 22.990 > 7 8 Na 0.46676189434572 0.53323810565428 0.64360836920431 22.990 > 7 9 Na 0.46676189434572 0.93352378869145 0.14360836920431 22.990 > 9 10 Na 0.46676189434572 0.93352378869145 0.64360836920431 22.990 > 9 11 Na 0.28871632288122 0.14435816144061 0.05486946860280 22.990 > 11 12 Na 0.28871632288122 0.14435816144061 0.55486946860280 22.990 > 11 13 Na 0.71128367711878 0.85564183855939 0.30486946860280 22.990 > 13 14 Na 0.71128367711878 0.85564183855939 0.80486946860280 22.990 > 13 15 Na 0.53323810565428 0.06647621130855 0.39360836920431 22.990 > 15 16 Na 0.53323810565428 0.06647621130855 0.89360836920431 22.990 > 15 17 Na 0.53323810565428 0.46676189434572 0.39360836920431 22.990 > 17 18 Na 0.53323810565428 0.46676189434572 0.89360836920431 22.990 > 17 19 Na 0.85564183855939 0.14435816144061 0.05486946860280 22.990 > 19 20 Na 0.85564183855939 0.14435816144061 0.55486946860280 22.990 > 19 21 Na 0.93352378869145 0.46676189434572 0.39360836920431 22.990 > 21 22 Na 0.93352378869145 0.46676189434572 0.89360836920431 22.990 > 21 23 Na 0.85564183855939 0.71128367711878 0.05486946860280 22.990 > 23 24 Na 0.85564183855939 0.71128367711878 0.55486946860280 22.990 > 23 25 Be 0.33333333333333 0.66666666666667 0.44641340740824 9.012 > 25 26 Be 0.33333333333333 0.66666666666667 0.94641340740824 9.012 > 25 27 Be 0.66666666666667 0.33333333333333 0.19641340740825 9.012 > 27 28 Be 0.66666666666667 0.33333333333333 0.69641340740824 9.012 > 27 29 O 0.20207432147830 0.40414864295661 0.49656649093014 15.999 > 29 30 O 0.20207432147830 0.40414864295661 0.99656649093014 15.999 > 29 31 O 0.33333333333333 0.66666666666667 0.29807743138001 15.999 > 31 32 O 0.33333333333333 0.66666666666667 0.79807743138001 15.999 > 31 33 O 0.20207432147830 0.79792567852170 0.49656649093014 15.999 > 33 34 O 0.20207432147830 0.79792567852170 0.99656649093014 15.999 > 33 35 O 0.59585135704339 0.79792567852170 0.49656649093014 15.999 > 35 36 O 0.59585135704339 0.79792567852170 0.99656649093014 15.999 > 35 37 O 0.40414864295661 0.20207432147830 0.24656649093014 15.999 > 37 38 O 0.40414864295661 0.20207432147830 0.74656649093014 15.999 > 37 39 O 0.66666666666667 0.33333333333333 0.04807743138001 15.999 > 39 40 O 0.66666666666667 0.33333333333333 0.54807743138001 15.999 > 39 41 O 0.79792567852170 0.20207432147830 0.24656649093014 15.999 > 41 42 O 0.79792567852170 0.20207432147830 0.74656649093014 15.999 > 41 43 O 0.79792567852170 0.59585135704339 0.24656649093014 15.999 > 43 44 O 0.79792567852170 0.59585135704339 0.74656649093014 15.999 > 43 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.2350485 -0.0000000 0.0000000 0.0000000 3.2350485 0.0000000 0.0000000 0.0000000 3.1057708 -------------------------- Born effective charges -------------------------- 1 Na 0.9702678 -0.0000000 0.0000000 -0.0000000 0.9285776 0.0015358 -0.0000000 0.0342377 0.9342203 2 Na 0.9879728 0.1039940 -0.0156941 0.1039940 0.8678908 -0.0090610 -0.0429970 -0.0248243 0.9806491 3 Na 0.9390001 0.0180524 0.0013300 0.0180524 0.9598453 -0.0007679 0.0296507 -0.0171188 0.9342203 4 Na 0.9879728 -0.1039940 0.0156941 -0.1039940 0.8678908 -0.0090610 0.0429970 -0.0248243 0.9806491 5 Na 0.8078499 0.0000000 0.0000000 -0.0000000 1.0480138 0.0181220 -0.0000000 0.0496486 0.9806491 6 Na 0.9390001 -0.0180524 0.0013300 -0.0180524 0.9598453 0.0007679 0.0296507 0.0171188 0.9342203 7 Na 0.9390001 -0.0180524 -0.0013300 -0.0180524 0.9598453 -0.0007679 -0.0296507 -0.0171188 0.9342203 8 Na 0.8078499 0.0000000 -0.0000000 -0.0000000 1.0480138 -0.0181220 0.0000000 -0.0496486 0.9806491 9 Na 0.9879728 -0.1039940 -0.0156941 -0.1039940 0.8678908 0.0090610 -0.0429970 0.0248243 0.9806491 10 Na 0.9390001 0.0180524 -0.0013300 0.0180524 0.9598453 0.0007679 -0.0296507 0.0171188 0.9342203 11 Na 0.9879728 0.1039940 0.0156941 0.1039940 0.8678908 0.0090610 0.0429970 0.0248243 0.9806491 12 Na 0.9702678 -0.0000000 0.0000000 -0.0000000 0.9285776 -0.0015358 -0.0000000 -0.0342377 0.9342203 13 Be 1.7814647 -0.0000000 0.0000000 -0.0000000 1.7814647 0.0000000 -0.0000000 0.0000000 1.5289833 14 Be 1.7814647 -0.0000000 0.0000000 -0.0000000 1.7814647 0.0000000 -0.0000000 0.0000000 1.5289833 15 O -1.6793388 0.0000000 0.0000000 0.0000000 -2.1920572 0.2313958 -0.0000000 0.2136801 -1.6540089 16 O -1.6064343 0.0000000 0.0000000 0.0000000 -1.6064343 0.0000000 -0.0000000 0.0000000 -2.3115647 17 O -2.0638776 0.2220136 0.2003946 0.2220136 -1.8075184 -0.1156979 0.1850524 -0.1068400 -1.6540089 18 O -2.0638776 -0.2220136 -0.2003946 -0.2220136 -1.8075184 -0.1156979 -0.1850524 -0.1068400 -1.6540089 19 O -2.0638776 -0.2220136 0.2003946 -0.2220136 -1.8075184 0.1156979 0.1850524 0.1068400 -1.6540089 20 O -1.6064343 0.0000000 0.0000000 0.0000000 -1.6064343 0.0000000 -0.0000000 0.0000000 -2.3115647 21 O -2.0638776 0.2220136 -0.2003946 0.2220136 -1.8075184 0.1156979 -0.1850524 0.1068400 -1.6540089 22 O -1.6793388 0.0000000 -0.0000000 0.0000000 -2.1920572 -0.2313958 0.0000000 -0.2136801 -1.6540089 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000005 (zzz) -0.00000005 (zzz) -0.00000005 (zzz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 9 ] 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: 0.65, Number of G-points: 283, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/50) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 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 4.228 ( 0.000 -0.000 0.000) 0.000 4.379 ( 0.000 0.000 -0.000) 0.000 4.379 ( -0.000 0.000 0.000) 0.000 4.414 ( -0.000 0.000 0.000) 0.000 4.414 ( 0.000 0.000 -0.000) 0.000 4.537 ( 0.000 -0.000 0.000) 0.000 4.537 ( -0.000 -0.000 -0.000) 0.000 5.186 ( 0.000 0.000 0.000) 0.000 5.186 ( 0.000 0.000 -0.000) 0.000 5.293 ( 0.000 0.000 0.000) 0.000 5.299 ( -0.000 0.000 0.000) 0.000 5.299 ( -0.000 0.000 0.000) 0.000 5.537 ( 0.000 0.000 0.000) 0.000 5.785 ( 0.000 -0.000 0.000) 0.000 5.785 ( 0.000 0.000 0.000) 0.000 5.904 ( 0.000 0.000 0.000) 0.000 5.976 ( 0.000 0.000 0.000) 0.000 5.976 ( 0.000 0.000 0.000) 0.000 6.020 ( 0.000 0.000 -0.000) 0.000 6.607 ( -0.000 -0.000 -0.000) 0.000 6.626 ( 0.000 -0.000 0.000) 0.000 6.626 ( -0.000 -0.000 0.000) 0.000 6.755 ( 0.000 -0.000 0.000) 0.000 7.274 ( 0.000 0.000 -0.000) 0.000 7.587 ( -0.000 -0.000 0.000) 0.000 7.694 ( 0.000 0.000 -0.000) 0.000 7.694 ( 0.000 0.000 0.000) 0.000 7.980 ( 0.000 -0.000 0.000) 0.000 8.177 ( 0.000 0.000 -0.000) 0.000 8.177 ( 0.000 0.000 0.000) 0.000 8.178 ( -0.000 0.000 0.000) 0.000 8.178 ( -0.000 0.000 -0.000) 0.000 8.255 ( -0.000 -0.000 -0.000) 0.000 8.255 ( 0.000 0.000 0.000) 0.000 8.737 ( 0.000 0.000 0.000) 0.000 8.761 ( -0.000 -0.000 0.000) 0.000 8.932 ( 0.000 0.000 0.000) 0.000 8.932 ( 0.000 -0.000 0.000) 0.000 8.959 ( 0.000 0.000 -0.000) 0.000 8.959 ( 0.000 0.000 -0.000) 0.000 9.169 ( 0.000 -0.000 0.000) 0.000 9.173 ( 0.000 -0.000 0.000) 0.000 9.173 ( 0.000 0.000 -0.000) 0.000 9.295 ( 0.000 0.000 0.000) 0.000 9.367 ( -0.000 0.000 0.000) 0.000 10.945 ( 0.000 0.000 -0.000) 0.000 10.945 ( 0.000 -0.000 0.000) 0.000 11.336 ( 0.000 0.000 0.000) 0.000 11.336 ( 0.000 0.000 0.000) 0.000 11.842 ( -0.000 -0.000 0.000) 0.000 11.842 ( 0.000 0.000 0.000) 0.000 11.869 ( -0.000 0.000 0.000) 0.000 11.869 ( -0.000 0.000 0.000) 0.000 13.065 ( 0.000 0.000 0.000) 0.000 13.110 ( 0.000 0.000 -0.000) 0.000 15.286 ( 0.000 0.000 0.000) 0.000 15.578 ( -0.000 0.000 -0.000) 0.000 18.245 ( 0.000 0.000 -0.000) 0.000 18.245 ( 0.000 0.000 0.000) 0.000 18.456 ( 0.000 0.000 0.000) 0.000 18.456 ( 0.000 0.000 -0.000) 0.000 18.853 ( 0.000 -0.000 0.000) 0.000 19.344 ( 0.000 0.000 -0.000) 0.000 ======================= Grid point 1 (2/50) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.737 ( 31.771 18.343 0.000) 36.686 0.832 ( 35.742 20.636 0.000) 41.271 1.331 ( 57.113 32.974 0.000) 65.948 4.105 ( -8.868 -5.120 0.000) 10.240 4.245 ( -9.602 -5.544 0.000) 11.088 4.344 ( -4.267 -2.464 0.000) 4.927 4.421 ( 0.583 0.337 0.000) 0.674 4.467 ( -0.777 -0.449 0.000) 0.898 4.474 ( -5.881 -3.395 0.000) 6.791 4.523 ( 1.759 1.015 0.000) 2.031 5.095 ( -8.388 -4.843 0.000) 9.686 5.118 ( -3.095 -1.787 0.000) 3.574 5.232 ( 0.397 0.229 0.000) 0.458 5.343 ( 0.201 0.116 0.000) 0.232 5.473 ( 10.993 6.347 0.000) 12.693 5.557 ( -0.779 -0.449 0.000) 0.899 5.755 ( -2.428 -1.402 0.000) 2.804 5.836 ( 3.742 2.160 0.000) 4.321 5.916 ( -2.666 -1.539 0.000) 3.079 5.936 ( 2.380 1.374 0.000) 2.748 6.144 ( 12.113 6.994 0.000) 13.987 6.185 ( 8.714 5.031 0.000) 10.062 6.519 ( -2.925 -1.689 0.000) 3.378 6.620 ( -0.137 -0.079 0.000) 0.158 6.695 ( -4.840 -2.795 0.000) 5.589 6.788 ( 9.449 5.456 0.000) 10.911 7.192 ( -7.717 -4.455 0.000) 8.911 7.605 ( -0.373 -0.215 0.000) 0.430 7.685 ( -1.030 -0.595 0.000) 1.190 7.856 ( -9.899 -5.715 0.000) 11.431 7.984 ( -6.934 -4.004 0.000) 8.007 8.005 ( 0.065 0.038 0.000) 0.075 8.183 ( -1.611 -0.930 0.000) 1.860 8.186 ( -0.208 -0.120 0.000) 0.240 8.369 ( 6.688 3.861 0.000) 7.722 8.384 ( 6.394 3.692 0.000) 7.383 8.469 ( -2.367 -1.367 0.000) 2.733 8.611 ( -7.101 -4.100 0.000) 8.199 8.798 ( 1.018 0.588 0.000) 1.175 8.904 ( 0.786 0.454 0.000) 0.907 8.980 ( 1.532 0.885 0.000) 1.769 9.045 ( 4.389 2.534 0.000) 5.068 9.112 ( -2.378 -1.373 0.000) 2.746 9.182 ( 0.824 0.476 0.000) 0.951 9.200 ( 4.489 2.592 0.000) 5.183 9.302 ( 0.681 0.393 0.000) 0.786 9.383 ( 1.497 0.864 0.000) 1.729 10.916 ( -2.953 -1.705 0.000) 3.410 10.928 ( -1.301 -0.751 0.000) 1.503 11.099 ( 0.120 0.070 0.000) 0.139 11.332 ( -0.689 -0.398 0.000) 0.795 11.603 ( -3.922 -2.264 0.000) 4.529 11.793 ( -3.428 -1.979 0.000) 3.958 11.846 ( 0.665 0.384 0.000) 0.768 11.870 ( -0.346 -0.200 0.000) 0.399 12.397 ( 3.472 2.005 0.000) 4.009 13.093 ( 2.146 1.239 0.000) 2.478 13.104 ( -0.186 -0.108 0.000) 0.215 15.303 ( 1.394 0.805 0.000) 1.609 15.560 ( -1.520 -0.878 0.000) 1.755 18.185 ( -3.889 -2.245 0.000) 4.491 18.278 ( 2.762 1.595 0.000) 3.189 18.532 ( 5.190 2.996 0.000) 5.992 18.867 ( 1.157 0.668 0.000) 1.336 19.324 ( -1.628 -0.940 0.000) 1.879 20.499 ( -4.468 -2.580 0.000) 5.160 ======================= Grid point 2 (3/50) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( 30.477 17.596 0.000) 35.192 1.631 ( 33.322 19.239 0.000) 38.477 2.610 ( 53.481 30.878 0.000) 61.755 3.824 ( -15.719 -9.076 0.000) 18.151 4.028 ( -8.153 -4.707 0.000) 9.415 4.200 ( -8.871 -5.121 0.000) 10.243 4.275 ( -10.054 -5.805 0.000) 11.609 4.356 ( -6.516 -3.762 0.000) 7.525 4.440 ( 0.998 0.576 0.000) 1.152 4.604 ( 2.972 1.716 0.000) 3.432 4.933 ( -4.761 -2.749 0.000) 5.497 5.097 ( 0.866 0.500 0.000) 1.000 5.248 ( 1.229 0.709 0.000) 1.419 5.342 ( -0.262 -0.151 0.000) 0.303 5.505 ( -2.680 -1.547 0.000) 3.095 5.686 ( -2.094 -1.209 0.000) 2.418 5.767 ( 12.106 6.990 0.000) 13.979 5.806 ( -3.656 -2.111 0.000) 4.222 5.985 ( 4.913 2.836 0.000) 5.673 6.003 ( 3.272 1.889 0.000) 3.778 6.352 ( 2.547 1.470 0.000) 2.941 6.403 ( 6.798 3.925 0.000) 7.849 6.499 ( 0.864 0.499 0.000) 0.998 6.567 ( -5.069 -2.927 0.000) 5.853 6.657 ( 5.344 3.085 0.000) 6.171 6.902 ( -14.533 -8.391 0.000) 16.781 7.046 ( 11.443 6.606 0.000) 13.213 7.490 ( -7.756 -4.478 0.000) 8.956 7.649 ( -7.020 -4.053 0.000) 8.106 7.672 ( 0.142 0.082 0.000) 0.164 7.929 ( 0.149 0.086 0.000) 0.172 7.974 ( -4.360 -2.517 0.000) 5.034 8.126 ( -2.601 -1.501 0.000) 3.003 8.158 ( -0.666 -0.385 0.000) 0.769 8.386 ( -2.855 -1.648 0.000) 3.296 8.528 ( -0.537 -0.310 0.000) 0.620 8.536 ( 6.178 3.567 0.000) 7.133 8.566 ( 9.357 5.402 0.000) 10.805 8.682 ( -8.064 -4.656 0.000) 9.312 8.960 ( 0.878 0.507 0.000) 1.014 8.990 ( -5.967 -3.445 0.000) 6.890 9.060 ( 4.250 2.454 0.000) 4.907 9.151 ( 3.582 2.068 0.000) 4.136 9.220 ( 3.052 1.762 0.000) 3.525 9.306 ( 3.607 2.083 0.000) 4.165 9.328 ( 1.467 0.847 0.000) 1.694 9.437 ( 2.830 1.634 0.000) 3.268 10.797 ( -7.104 -4.102 0.000) 8.203 10.895 ( -1.304 -0.753 0.000) 1.506 11.113 ( 0.934 0.539 0.000) 1.079 11.279 ( -4.389 -2.534 0.000) 5.068 11.500 ( -4.151 -2.397 0.000) 4.794 11.719 ( -2.248 -1.298 0.000) 2.595 11.852 ( -1.188 -0.686 0.000) 1.372 11.880 ( 2.135 1.233 0.000) 2.465 12.480 ( 2.944 1.700 0.000) 3.400 13.109 ( 1.030 0.595 0.000) 1.190 13.155 ( 2.729 1.576 0.000) 3.151 15.340 ( 1.570 0.906 0.000) 1.813 15.514 ( -2.265 -1.308 0.000) 2.616 18.100 ( -3.209 -1.853 0.000) 3.706 18.366 ( 4.616 2.665 0.000) 5.330 18.655 ( 5.048 2.914 0.000) 5.828 18.906 ( 2.240 1.293 0.000) 2.586 19.272 ( -2.834 -1.636 0.000) 3.273 20.361 ( -7.055 -4.073 0.000) 8.146 ======================= Grid point 3 (4/50) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.127 ( 27.349 15.790 0.000) 31.580 2.337 ( 26.846 15.500 0.000) 30.999 3.401 ( -20.314 -11.728 0.000) 23.456 3.750 ( 42.362 24.458 0.000) 48.915 3.882 ( -4.393 -2.536 0.000) 5.072 3.903 ( -13.805 -7.971 0.000) 15.941 4.100 ( -4.861 -2.807 0.000) 5.613 4.216 ( -4.860 -2.806 0.000) 5.612 4.462 ( 0.758 0.438 0.000) 0.875 4.637 ( 0.173 0.100 0.000) 0.200 4.878 ( -0.582 -0.336 0.000) 0.673 5.127 ( 1.248 0.720 0.000) 1.441 5.294 ( 2.480 1.432 0.000) 2.863 5.339 ( 0.333 0.192 0.000) 0.384 5.461 ( -0.986 -0.569 0.000) 1.138 5.638 ( -1.505 -0.869 0.000) 1.737 5.702 ( -6.691 -3.863 0.000) 7.726 6.012 ( 7.920 4.572 0.000) 9.145 6.059 ( -0.392 -0.226 0.000) 0.452 6.079 ( 3.163 1.826 0.000) 3.652 6.222 ( -19.620 -11.327 0.000) 22.655 6.318 ( -4.093 -2.363 0.000) 4.726 6.401 ( -4.209 -2.430 0.000) 4.860 6.489 ( -0.274 -0.158 0.000) 0.317 6.878 ( 9.602 5.544 0.000) 11.087 6.883 ( 11.704 6.757 0.000) 13.514 7.232 ( 1.529 0.883 0.000) 1.765 7.323 ( -6.982 -4.031 0.000) 8.062 7.543 ( -2.751 -1.589 0.000) 3.177 7.700 ( 2.632 1.520 0.000) 3.040 7.882 ( 0.677 0.391 0.000) 0.782 7.900 ( -3.055 -1.764 0.000) 3.528 8.116 ( 2.258 1.304 0.000) 2.607 8.181 ( 0.888 0.513 0.000) 1.025 8.302 ( -4.288 -2.476 0.000) 4.952 8.459 ( -9.859 -5.692 0.000) 11.384 8.541 ( 0.936 0.540 0.000) 1.080 8.660 ( 4.353 2.513 0.000) 5.026 8.800 ( 9.169 5.294 0.000) 10.588 8.849 ( -5.652 -3.263 0.000) 6.526 8.967 ( 0.142 0.082 0.000) 0.164 9.094 ( -0.961 -0.555 0.000) 1.110 9.225 ( 2.599 1.501 0.000) 3.001 9.318 ( 4.242 2.449 0.000) 4.898 9.362 ( 1.290 0.745 0.000) 1.490 9.372 ( 2.536 1.464 0.000) 2.928 9.480 ( 0.335 0.193 0.000) 0.386 10.628 ( -6.424 -3.709 0.000) 7.418 10.881 ( 0.319 0.184 0.000) 0.368 11.133 ( 0.621 0.358 0.000) 0.717 11.140 ( -6.738 -3.890 0.000) 7.781 11.433 ( -1.701 -0.982 0.000) 1.964 11.702 ( 0.446 0.257 0.000) 0.515 11.820 ( -1.468 -0.848 0.000) 1.695 11.930 ( 1.883 1.087 0.000) 2.175 12.518 ( 0.506 0.292 0.000) 0.585 13.147 ( 1.788 1.033 0.000) 2.065 13.211 ( 1.952 1.127 0.000) 2.254 15.369 ( 0.878 0.507 0.000) 1.014 15.465 ( -1.762 -1.017 0.000) 2.035 18.043 ( -1.701 -0.982 0.000) 1.965 18.471 ( 3.941 2.275 0.000) 4.550 18.750 ( 3.001 1.733 0.000) 3.465 18.967 ( 2.837 1.638 0.000) 3.276 19.201 ( -3.136 -1.810 0.000) 3.621 20.204 ( -5.751 -3.320 0.000) 6.640 ======================= Grid point 4 (5/50) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 65 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.578 ( 0.000 0.000 0.000) 0.000 2.716 ( -0.000 -0.000 0.000) 0.000 3.030 ( 0.000 0.000 0.000) 0.000 3.648 ( 0.000 0.000 0.000) 0.000 3.831 ( 0.000 0.000 0.000) 0.000 4.031 ( 0.000 0.000 0.000) 0.000 4.157 ( 0.000 0.000 0.000) 0.000 4.437 ( -0.000 -0.000 0.000) 0.000 4.451 ( 0.000 0.000 0.000) 0.000 4.635 ( 0.000 0.000 0.000) 0.000 4.876 ( 0.000 0.000 0.000) 0.000 5.140 ( 0.000 0.000 0.000) 0.000 5.330 ( 0.000 0.000 0.000) 0.000 5.390 ( -0.000 -0.000 0.000) 0.000 5.429 ( 0.000 0.000 0.000) 0.000 5.480 ( 0.000 0.000 0.000) 0.000 5.621 ( 0.000 0.000 0.000) 0.000 5.901 ( 0.000 0.000 0.000) 0.000 6.108 ( -0.000 -0.000 0.000) 0.000 6.114 ( 0.000 0.000 0.000) 0.000 6.126 ( 0.000 0.000 0.000) 0.000 6.266 ( 0.000 0.000 0.000) 0.000 6.326 ( 0.000 0.000 0.000) 0.000 6.496 ( 0.000 0.000 0.000) 0.000 7.105 ( -0.000 -0.000 0.000) 0.000 7.121 ( -0.000 -0.000 0.000) 0.000 7.124 ( 0.000 0.000 0.000) 0.000 7.148 ( 0.000 0.000 0.000) 0.000 7.503 ( 0.000 0.000 0.000) 0.000 7.768 ( 0.000 0.000 0.000) 0.000 7.830 ( 0.000 0.000 0.000) 0.000 7.989 ( 0.000 0.000 0.000) 0.000 8.117 ( 0.000 0.000 0.000) 0.000 8.193 ( -0.000 -0.000 0.000) 0.000 8.266 ( 0.000 0.000 0.000) 0.000 8.288 ( 0.000 0.000 0.000) 0.000 8.552 ( 0.000 0.000 0.000) 0.000 8.736 ( -0.000 -0.000 0.000) 0.000 8.755 ( 0.000 0.000 0.000) 0.000 8.923 ( 0.000 0.000 0.000) 0.000 8.981 ( 0.000 0.000 0.000) 0.000 9.057 ( 0.000 0.000 0.000) 0.000 9.257 ( 0.000 0.000 0.000) 0.000 9.374 ( 0.000 0.000 0.000) 0.000 9.376 ( -0.000 -0.000 0.000) 0.000 9.418 ( 0.000 0.000 0.000) 0.000 9.464 ( 0.000 0.000 0.000) 0.000 10.547 ( 0.000 0.000 0.000) 0.000 10.899 ( 0.000 0.000 0.000) 0.000 11.038 ( 0.000 0.000 0.000) 0.000 11.140 ( 0.000 0.000 0.000) 0.000 11.415 ( 0.000 0.000 0.000) 0.000 11.714 ( 0.000 0.000 0.000) 0.000 11.798 ( 0.000 0.000 0.000) 0.000 11.954 ( 0.000 0.000 0.000) 0.000 12.520 ( 0.000 0.000 0.000) 0.000 13.170 ( 0.000 0.000 0.000) 0.000 13.235 ( 0.000 0.000 0.000) 0.000 15.379 ( 0.000 0.000 0.000) 0.000 15.443 ( 0.000 0.000 0.000) 0.000 18.023 ( 0.000 0.000 0.000) 0.000 18.520 ( 0.000 0.000 0.000) 0.000 18.786 ( 0.000 0.000 0.000) 0.000 19.011 ( 0.000 0.000 0.000) 0.000 19.153 ( 0.000 0.000 0.000) 0.000 20.132 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/50) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.286 ( 18.686 32.365 0.000) 37.372 1.424 ( 19.799 34.293 0.000) 39.598 2.262 ( 30.946 53.601 0.000) 61.893 3.956 ( -5.523 -9.566 0.000) 11.046 4.063 ( -6.338 -10.978 0.000) 12.677 4.279 ( -2.581 -4.471 0.000) 5.162 4.304 ( -6.699 -11.603 0.000) 13.398 4.371 ( -2.591 -4.488 0.000) 5.182 4.434 ( -2.501 -4.332 0.000) 5.002 4.596 ( 2.718 4.707 0.000) 5.435 4.960 ( -3.128 -5.418 0.000) 6.256 5.084 ( -1.765 -3.057 0.000) 3.530 5.255 ( 1.205 2.087 0.000) 2.410 5.368 ( 1.278 2.214 0.000) 2.557 5.496 ( -2.066 -3.578 0.000) 4.131 5.688 ( 7.360 12.748 0.000) 14.721 5.716 ( -1.446 -2.504 0.000) 2.891 5.851 ( -1.972 -3.415 0.000) 3.943 5.875 ( 1.126 1.951 0.000) 2.252 6.013 ( 2.888 5.002 0.000) 5.776 6.300 ( 1.810 3.135 0.000) 3.620 6.338 ( 4.964 8.598 0.000) 9.928 6.541 ( 4.120 7.136 0.000) 8.239 6.596 ( -3.301 -5.718 0.000) 6.603 6.658 ( 1.061 1.837 0.000) 2.121 6.925 ( 5.200 9.007 0.000) 10.401 7.017 ( -7.158 -12.399 0.000) 14.317 7.528 ( -8.291 -14.360 0.000) 16.581 7.611 ( -0.447 -0.775 0.000) 0.895 7.796 ( 0.200 0.346 0.000) 0.399 7.970 ( -1.032 -1.788 0.000) 2.065 7.989 ( 2.309 3.999 0.000) 4.617 8.089 ( -4.954 -8.581 0.000) 9.909 8.164 ( -0.831 -1.439 0.000) 1.661 8.418 ( -1.712 -2.966 0.000) 3.425 8.427 ( -3.284 -5.687 0.000) 6.567 8.470 ( 2.818 4.881 0.000) 5.636 8.554 ( 5.528 9.575 0.000) 11.056 8.895 ( 1.608 2.786 0.000) 3.217 8.904 ( -0.889 -1.539 0.000) 1.778 8.982 ( 1.239 2.146 0.000) 2.478 9.037 ( -2.803 -4.855 0.000) 5.607 9.118 ( 1.203 2.084 0.000) 2.407 9.244 ( 3.052 5.286 0.000) 6.104 9.257 ( 1.322 2.289 0.000) 2.643 9.331 ( 2.033 3.521 0.000) 4.066 9.416 ( 1.347 2.333 0.000) 2.694 10.734 ( -6.111 -10.584 0.000) 12.221 11.011 ( 1.478 2.559 0.000) 2.955 11.083 ( -0.494 -0.855 0.000) 0.987 11.305 ( -1.770 -3.066 0.000) 3.541 11.518 ( -3.137 -5.434 0.000) 6.275 11.755 ( -1.398 -2.422 0.000) 2.796 11.800 ( -0.536 -0.928 0.000) 1.072 11.909 ( 0.804 1.392 0.000) 1.608 12.479 ( 3.127 5.416 0.000) 6.254 13.096 ( -0.160 -0.277 0.000) 0.320 13.136 ( 1.474 2.553 0.000) 2.948 15.330 ( 0.945 1.637 0.000) 1.890 15.527 ( -1.296 -2.244 0.000) 2.592 18.103 ( -2.936 -5.086 0.000) 5.873 18.339 ( 2.932 5.078 0.000) 5.863 18.648 ( 4.002 6.931 0.000) 8.004 18.893 ( 1.137 1.970 0.000) 2.274 19.290 ( -1.434 -2.483 0.000) 2.867 20.394 ( -4.375 -7.577 0.000) 8.749 ======================= Grid point 11 (7/50) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.943 ( 20.789 29.186 0.000) 35.833 2.111 ( 22.894 27.164 0.000) 35.525 3.317 ( 34.618 34.563 0.000) 48.918 3.688 ( -16.139 -1.752 0.000) 16.234 3.891 ( -1.368 -8.429 0.000) 8.539 4.017 ( -11.158 -13.804 0.000) 17.750 4.163 ( -6.089 -3.078 0.000) 6.823 4.281 ( -1.862 -6.123 0.000) 6.400 4.340 ( 0.450 -7.381 0.000) 7.395 4.673 ( 0.375 4.177 0.000) 4.194 4.883 ( -1.080 -2.237 0.000) 2.484 5.056 ( 1.275 -2.813 0.000) 3.088 5.276 ( 2.083 -2.644 0.000) 3.366 5.407 ( -2.638 6.748 0.000) 7.246 5.449 ( 0.072 -0.831 0.000) 0.834 5.666 ( -1.917 -0.922 0.000) 2.127 5.763 ( -4.517 -1.730 0.000) 4.837 5.924 ( 8.686 0.285 0.000) 8.690 5.975 ( 6.096 6.926 0.000) 9.226 6.088 ( 0.946 2.237 0.000) 2.429 6.284 ( -0.480 -4.512 0.000) 4.537 6.384 ( -4.978 -6.100 0.000) 7.874 6.484 ( -7.135 -6.189 0.000) 9.445 6.601 ( -10.082 6.859 0.000) 12.193 6.761 ( 6.564 4.545 0.000) 7.984 6.848 ( 3.971 4.227 0.000) 5.799 7.124 ( 8.472 0.855 0.000) 8.515 7.282 ( -0.295 -13.243 0.000) 13.246 7.552 ( -5.137 -2.729 0.000) 5.817 7.771 ( -4.440 -2.388 0.000) 5.042 7.901 ( -2.776 4.156 0.000) 4.998 7.964 ( -3.175 2.729 0.000) 4.187 8.109 ( 4.187 -3.922 0.000) 5.737 8.145 ( 0.836 3.854 0.000) 3.944 8.314 ( -3.356 -4.141 0.000) 5.331 8.424 ( 5.761 -5.219 0.000) 7.773 8.601 ( 4.760 4.710 0.000) 6.696 8.710 ( -1.995 4.615 0.000) 5.027 8.759 ( -7.440 6.945 0.000) 10.178 8.919 ( -3.431 -2.007 0.000) 3.975 8.989 ( 2.083 -1.773 0.000) 2.735 9.065 ( 4.045 2.194 0.000) 4.602 9.134 ( 1.696 -2.343 0.000) 2.893 9.278 ( 1.663 -0.751 0.000) 1.825 9.363 ( 1.861 8.002 0.000) 8.216 9.417 ( 0.816 5.566 0.000) 5.625 9.470 ( 2.284 1.567 0.000) 2.770 10.517 ( -1.954 -17.559 0.000) 17.667 11.001 ( -5.297 5.110 0.000) 7.360 11.102 ( 2.612 -1.386 0.000) 2.957 11.195 ( -5.066 -5.858 0.000) 7.745 11.421 ( -1.530 -4.964 0.000) 5.195 11.724 ( -1.173 1.497 0.000) 1.902 11.800 ( 1.214 -2.040 0.000) 2.373 11.930 ( 0.262 1.594 0.000) 1.615 12.575 ( -0.142 7.185 0.000) 7.187 13.109 ( 2.276 -0.442 0.000) 2.319 13.183 ( 1.636 0.917 0.000) 1.875 15.360 ( 0.884 0.976 0.000) 1.317 15.478 ( -1.587 -2.160 0.000) 2.680 18.012 ( -0.980 -5.864 0.000) 5.946 18.470 ( 4.072 7.848 0.000) 8.841 18.767 ( 1.315 6.644 0.000) 6.772 18.944 ( 2.138 2.533 0.000) 3.315 19.230 ( -2.500 -2.499 0.000) 3.535 20.221 ( -4.820 -9.500 0.000) 10.653 ======================= Grid point 12 (8/50) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 160 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.549 ( 15.624 24.984 0.000) 29.467 2.687 ( 13.381 18.527 0.000) 22.854 3.227 ( -21.834 -5.197 0.000) 22.444 3.673 ( -9.323 -12.584 0.000) 15.662 3.807 ( 1.565 -5.546 0.000) 5.762 4.046 ( -2.351 -0.745 0.000) 2.466 4.170 ( 3.358 1.314 0.000) 3.606 4.255 ( 11.486 6.415 0.000) 13.156 4.343 ( 11.460 0.229 0.000) 11.462 4.690 ( -2.309 3.549 0.000) 4.234 4.881 ( 1.470 0.724 0.000) 1.638 5.053 ( 3.192 -5.922 0.000) 6.728 5.301 ( 5.265 -2.299 0.000) 5.745 5.431 ( -0.406 3.989 0.000) 4.010 5.457 ( -3.068 5.559 0.000) 6.349 5.599 ( -13.422 -5.779 0.000) 14.613 5.638 ( -1.009 0.281 0.000) 1.047 5.959 ( -5.705 -5.022 0.000) 7.601 6.067 ( 3.398 -2.376 0.000) 4.146 6.124 ( -3.761 -2.750 0.000) 4.659 6.147 ( 1.599 6.299 0.000) 6.499 6.219 ( -2.350 -2.811 0.000) 3.664 6.405 ( 3.074 -4.825 0.000) 5.720 6.490 ( -9.050 7.612 0.000) 11.826 6.974 ( 9.586 4.273 0.000) 10.495 7.012 ( 6.868 -2.522 0.000) 7.316 7.146 ( 6.101 -9.551 0.000) 11.333 7.255 ( -1.444 0.669 0.000) 1.592 7.388 ( -6.339 -7.710 0.000) 9.982 7.741 ( 2.119 0.758 0.000) 2.251 7.887 ( -3.768 2.413 0.000) 4.474 8.005 ( 0.710 9.562 0.000) 9.589 8.139 ( 0.331 -0.255 0.000) 0.418 8.205 ( 1.775 -0.871 0.000) 1.977 8.210 ( -2.715 -1.726 0.000) 3.217 8.469 ( 4.391 -4.263 0.000) 6.120 8.564 ( -13.245 10.270 0.000) 16.760 8.708 ( 2.474 2.068 0.000) 3.224 8.768 ( -0.615 -1.855 0.000) 1.954 8.922 ( 0.782 3.405 0.000) 3.494 9.013 ( 1.691 1.062 0.000) 1.997 9.073 ( -3.589 1.505 0.000) 3.891 9.173 ( 5.023 -5.050 0.000) 7.123 9.323 ( 3.893 0.409 0.000) 3.915 9.403 ( -3.262 1.616 0.000) 3.640 9.483 ( -0.061 6.341 0.000) 6.342 9.508 ( -1.313 3.533 0.000) 3.769 10.359 ( 5.639 -18.618 0.000) 19.453 10.977 ( -2.499 4.738 0.000) 5.356 11.041 ( -3.369 -5.098 0.000) 6.111 11.137 ( 0.358 0.417 0.000) 0.550 11.372 ( 1.304 -4.527 0.000) 4.711 11.734 ( -0.444 2.274 0.000) 2.316 11.791 ( 0.023 -1.312 0.000) 1.312 11.950 ( 0.518 0.544 0.000) 0.751 12.612 ( -4.021 8.235 0.000) 9.164 13.153 ( 2.310 -0.252 0.000) 2.324 13.204 ( 1.447 -1.968 0.000) 2.442 15.378 ( 0.362 0.411 0.000) 0.547 15.439 ( -0.519 -1.504 0.000) 1.591 17.960 ( 1.762 -5.747 0.000) 6.011 18.600 ( -0.444 9.572 0.000) 9.582 18.817 ( -1.340 3.856 0.000) 4.082 19.010 ( 1.730 2.664 0.000) 3.177 19.162 ( -2.134 -1.937 0.000) 2.882 20.079 ( 0.093 -8.688 0.000) 8.688 ======================= Grid point 19 (9/50) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 105 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.547 ( 17.355 30.060 0.000) 34.711 2.657 ( 15.176 26.286 0.000) 30.353 3.510 ( -4.072 -7.053 0.000) 8.144 3.655 ( -6.329 -10.961 0.000) 12.657 3.697 ( -10.192 -17.653 0.000) 20.384 4.069 ( 6.796 11.772 0.000) 13.593 4.107 ( -2.757 -4.775 0.000) 5.513 4.195 ( 4.133 7.159 0.000) 8.266 4.260 ( 3.203 5.547 0.000) 6.405 4.753 ( 1.880 3.256 0.000) 3.760 4.842 ( -0.820 -1.421 0.000) 1.640 4.989 ( -2.231 -3.864 0.000) 4.462 5.229 ( 0.545 0.945 0.000) 1.091 5.437 ( 1.060 1.836 0.000) 2.120 5.543 ( 1.316 2.280 0.000) 2.633 5.648 ( -0.468 -0.811 0.000) 0.936 5.734 ( -1.580 -2.737 0.000) 3.160 5.892 ( 0.032 0.056 0.000) 0.064 6.011 ( -3.844 -6.659 0.000) 7.689 6.162 ( 2.481 4.298 0.000) 4.962 6.229 ( -4.649 -8.053 0.000) 9.299 6.242 ( 0.493 0.854 0.000) 0.986 6.356 ( -2.457 -4.256 0.000) 4.914 6.724 ( 0.231 0.401 0.000) 0.463 6.833 ( 3.027 5.243 0.000) 6.054 6.886 ( -8.212 -14.223 0.000) 16.424 6.959 ( 5.003 8.665 0.000) 10.006 7.278 ( 1.473 2.552 0.000) 2.947 7.445 ( -5.050 -8.747 0.000) 10.100 7.719 ( 1.687 2.923 0.000) 3.375 7.996 ( -1.562 -2.706 0.000) 3.125 8.051 ( 1.791 3.102 0.000) 3.581 8.092 ( 4.838 8.379 0.000) 9.676 8.210 ( 0.541 0.938 0.000) 1.083 8.246 ( -1.784 -3.091 0.000) 3.569 8.349 ( -1.276 -2.211 0.000) 2.553 8.699 ( 2.625 4.546 0.000) 5.249 8.725 ( -0.317 -0.549 0.000) 0.634 8.876 ( -0.257 -0.446 0.000) 0.515 8.914 ( 1.138 1.972 0.000) 2.277 8.955 ( 1.327 2.299 0.000) 2.654 9.060 ( -2.072 -3.588 0.000) 4.143 9.146 ( 1.867 3.234 0.000) 3.734 9.282 ( 1.287 2.229 0.000) 2.574 9.467 ( -0.518 -0.898 0.000) 1.037 9.526 ( 3.891 6.739 0.000) 7.782 9.533 ( 2.630 4.556 0.000) 5.261 10.170 ( -9.013 -15.612 0.000) 18.027 11.020 ( -3.718 -6.440 0.000) 7.436 11.051 ( -0.277 -0.480 0.000) 0.554 11.139 ( 1.099 1.904 0.000) 2.199 11.327 ( -2.347 -4.065 0.000) 4.694 11.755 ( 0.680 1.178 0.000) 1.361 11.779 ( -0.186 -0.322 0.000) 0.372 11.949 ( 0.375 0.649 0.000) 0.750 12.718 ( 3.420 5.923 0.000) 6.839 13.108 ( 0.448 0.775 0.000) 0.895 13.183 ( -0.596 -1.033 0.000) 1.193 15.376 ( 0.407 0.706 0.000) 0.815 15.435 ( -1.125 -1.949 0.000) 2.251 17.909 ( -2.232 -3.866 0.000) 4.464 18.653 ( 5.497 9.522 0.000) 10.995 18.866 ( 1.393 2.413 0.000) 2.786 19.007 ( 2.119 3.671 0.000) 4.239 19.176 ( -1.613 -2.795 0.000) 3.227 20.019 ( -5.456 -9.450 0.000) 10.912 ======================= Grid point 20 (10/50) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.008 ( -9.069 15.708 0.000) 18.138 3.059 ( -9.482 16.424 0.000) 18.965 3.205 ( -3.831 6.636 0.000) 7.662 3.423 ( 6.496 -11.251 0.000) 12.992 3.578 ( 10.557 -18.285 0.000) 21.113 4.052 ( -0.955 1.654 0.000) 1.910 4.120 ( 2.830 -4.901 0.000) 5.660 4.171 ( 0.272 -0.471 0.000) 0.544 4.531 ( -2.769 4.797 0.000) 5.539 4.758 ( -2.135 3.699 0.000) 4.271 4.856 ( 2.516 -4.359 0.000) 5.033 4.937 ( 2.438 -4.223 0.000) 4.876 5.348 ( -2.639 4.571 0.000) 5.279 5.491 ( -0.350 0.606 0.000) 0.700 5.497 ( -0.761 1.319 0.000) 1.523 5.615 ( -4.541 7.866 0.000) 9.083 5.642 ( -0.095 0.164 0.000) 0.190 5.901 ( 7.500 -12.991 0.000) 15.001 5.917 ( 0.460 -0.797 0.000) 0.921 6.138 ( -2.638 4.570 0.000) 5.277 6.179 ( 0.333 -0.577 0.000) 0.666 6.278 ( -2.281 3.951 0.000) 4.563 6.341 ( -0.898 1.556 0.000) 1.797 6.645 ( 6.971 -12.074 0.000) 13.941 6.761 ( -3.456 5.985 0.000) 6.911 6.963 ( 2.769 -4.797 0.000) 5.539 7.084 ( 1.806 -3.128 0.000) 3.612 7.282 ( -0.097 0.168 0.000) 0.195 7.291 ( 0.644 -1.116 0.000) 1.289 7.793 ( -1.673 2.898 0.000) 3.347 7.951 ( -1.845 3.195 0.000) 3.689 8.132 ( 1.003 -1.737 0.000) 2.006 8.174 ( -2.778 4.812 0.000) 5.557 8.186 ( 0.718 -1.244 0.000) 1.437 8.192 ( -2.300 3.984 0.000) 4.601 8.339 ( 4.362 -7.555 0.000) 8.723 8.732 ( -0.839 1.453 0.000) 1.678 8.752 ( -1.033 1.789 0.000) 2.065 8.831 ( -5.455 9.449 0.000) 10.911 8.942 ( -0.040 0.069 0.000) 0.080 8.986 ( 1.115 -1.931 0.000) 2.230 9.032 ( 3.748 -6.492 0.000) 7.496 9.177 ( -2.084 3.610 0.000) 4.168 9.362 ( -1.085 1.879 0.000) 2.170 9.412 ( -0.635 1.100 0.000) 1.270 9.586 ( -2.503 4.335 0.000) 5.005 9.600 ( -2.051 3.552 0.000) 4.101 9.990 ( 8.751 -15.158 0.000) 17.503 10.939 ( 1.766 -3.058 0.000) 3.531 11.043 ( -0.517 0.896 0.000) 1.035 11.174 ( -1.849 3.203 0.000) 3.698 11.277 ( 2.548 -4.413 0.000) 5.096 11.768 ( -0.496 0.859 0.000) 0.992 11.775 ( 0.187 -0.325 0.000) 0.375 11.957 ( -0.123 0.212 0.000) 0.245 12.779 ( -3.687 6.386 0.000) 7.374 13.143 ( 1.401 -2.427 0.000) 2.803 13.146 ( 0.576 -0.997 0.000) 1.151 15.387 ( -0.310 0.536 0.000) 0.619 15.411 ( 0.666 -1.154 0.000) 1.332 17.869 ( 1.494 -2.588 0.000) 2.988 18.780 ( -3.785 6.557 0.000) 7.571 18.868 ( -0.386 0.669 0.000) 0.773 19.067 ( -1.505 2.607 0.000) 3.010 19.129 ( 0.694 -1.202 0.000) 1.388 19.910 ( 3.527 -6.109 0.000) 7.054 ======================= Grid point 73 (11/50) ======================= q-point: ( 0.00 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 0.000 -0.000 37.598) 37.598 0.741 ( 0.000 0.000 37.598) 37.598 1.289 ( 0.000 0.000 65.563) 65.563 4.251 ( 0.000 0.000 2.364) 2.364 4.312 ( 0.000 -0.000 -6.269) 6.269 4.312 ( 0.000 -0.000 -6.269) 6.269 4.332 ( 0.000 0.000 -8.012) 8.012 4.332 ( -0.000 0.000 -8.012) 8.012 4.532 ( -0.000 -0.000 -1.533) 1.533 4.532 ( 0.000 0.000 -1.533) 1.533 5.179 ( 0.000 0.000 -0.188) 0.188 5.179 ( 0.000 -0.000 -0.188) 0.188 5.227 ( -0.000 0.000 -6.111) 6.111 5.327 ( 0.000 0.000 2.479) 2.479 5.327 ( 0.000 -0.000 2.479) 2.479 5.534 ( 0.000 -0.000 -0.445) 0.445 5.769 ( 0.000 0.000 -1.378) 1.378 5.769 ( -0.000 0.000 -1.378) 1.378 5.961 ( 0.000 -0.000 -1.514) 1.514 5.961 ( 0.000 -0.000 -1.514) 1.514 5.988 ( 0.000 0.000 7.917) 7.917 6.021 ( 0.000 0.000 -6.787) 6.787 6.549 ( 0.000 0.000 -5.457) 5.457 6.666 ( 0.000 0.000 3.563) 3.563 6.666 ( 0.000 0.000 3.563) 3.563 7.030 ( -0.000 0.000 -5.579) 5.579 7.470 ( 0.000 -0.000 14.480) 14.480 7.545 ( 0.000 0.000 -4.358) 4.358 7.643 ( -0.000 -0.000 -5.355) 5.355 7.643 ( 0.000 -0.000 -5.355) 5.355 7.871 ( -0.000 0.000 -10.994) 10.994 8.154 ( 0.000 0.000 -1.717) 1.717 8.154 ( 0.000 0.000 -1.717) 1.717 8.158 ( 0.000 -0.000 -1.581) 1.581 8.158 ( 0.000 -0.000 -1.581) 1.581 8.275 ( 0.000 0.000 1.845) 1.845 8.275 ( 0.000 0.000 1.845) 1.845 8.759 ( -0.000 0.000 2.251) 2.251 8.834 ( 0.000 -0.000 6.720) 6.720 8.932 ( 0.000 0.000 0.080) 0.080 8.932 ( 0.000 0.000 0.080) 0.080 8.952 ( -0.000 0.000 -0.801) 0.801 8.952 ( 0.000 -0.000 -0.801) 0.801 9.173 ( 0.000 0.000 -0.244) 0.244 9.173 ( 0.000 0.000 -0.244) 0.244 9.283 ( 0.000 0.000 -1.226) 1.226 9.403 ( 0.000 0.000 3.811) 3.811 10.892 ( 0.000 0.000 -4.505) 4.505 10.892 ( 0.000 0.000 -4.505) 4.505 11.270 ( -0.000 0.000 -5.938) 5.938 11.270 ( 0.000 0.000 -5.938) 5.938 11.897 ( 0.000 0.000 -11.580) 11.580 11.945 ( 0.000 0.000 9.406) 9.406 11.945 ( -0.000 0.000 9.406) 9.406 11.957 ( 0.000 0.000 8.010) 8.010 11.957 ( -0.000 -0.000 8.010) 8.010 13.024 ( 0.000 0.000 -8.116) 8.116 13.048 ( 0.000 0.000 -3.781) 3.781 15.324 ( 0.000 0.000 3.563) 3.563 15.587 ( 0.000 -0.000 0.802) 0.802 18.241 ( 0.000 -0.000 -0.340) 0.340 18.241 ( 0.000 0.000 -0.340) 0.340 18.440 ( 0.000 0.000 -1.610) 1.610 18.440 ( 0.000 0.000 -1.610) 1.610 19.459 ( 0.000 -0.000 11.320) 11.320 20.913 ( 0.000 -0.000 0.030) 0.030 ======================= Grid point 74 (12/50) ======================= q-point: ( 0.12 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.042 ( 22.232 12.836 26.425) 36.842 1.083 ( 25.882 14.943 23.969) 38.311 1.854 ( 40.265 23.247 44.679) 64.482 4.127 ( -8.904 -5.140 1.548) 10.397 4.182 ( -8.311 -4.798 -5.485) 11.054 4.254 ( -4.132 -2.386 -7.972) 9.291 4.355 ( 0.751 0.434 -5.743) 5.809 4.395 ( 1.716 0.991 -6.249) 6.556 4.503 ( -3.263 -1.884 0.846) 3.861 4.532 ( -0.096 -0.055 -0.619) 0.629 5.086 ( -4.346 -2.509 -2.588) 5.646 5.089 ( -7.693 -4.441 -0.726) 8.912 5.238 ( 0.328 0.189 0.442) 0.582 5.350 ( 0.020 0.012 0.997) 0.997 5.411 ( 9.142 5.278 -5.035) 11.696 5.530 ( -1.818 -1.050 -2.660) 3.389 5.741 ( -2.145 -1.238 -1.228) 2.764 5.821 ( 2.611 1.507 -1.444) 3.343 5.861 ( -5.326 -3.075 -4.794) 7.798 5.960 ( 1.819 1.050 1.164) 2.401 6.095 ( 8.146 4.703 -5.028) 10.666 6.186 ( 12.430 7.176 4.751) 15.119 6.507 ( -1.917 -1.107 -1.982) 2.971 6.656 ( -0.513 -0.296 3.144) 3.200 6.767 ( 5.041 2.910 0.724) 5.865 6.844 ( -3.773 -2.178 5.300) 6.861 7.329 ( -8.290 -4.786 12.584) 15.811 7.568 ( 0.381 0.220 -3.797) 3.822 7.636 ( -0.777 -0.448 -5.187) 5.264 7.805 ( -6.152 -3.552 -6.114) 9.373 7.934 ( 2.891 1.669 -7.447) 8.161 7.975 ( -6.992 -4.037 -0.345) 8.081 8.139 ( 2.840 1.640 -5.533) 6.432 8.183 ( -1.122 -0.648 0.032) 1.296 8.285 ( 6.866 3.964 -5.392) 9.588 8.367 ( 5.153 2.975 -1.395) 6.112 8.390 ( 5.361 3.095 -2.760) 6.778 8.669 ( -8.652 -4.995 6.758) 12.062 8.811 ( 1.660 0.958 1.314) 2.324 8.878 ( -1.878 -1.084 -1.647) 2.723 8.989 ( 2.205 1.273 0.161) 2.551 9.007 ( 3.253 1.878 -3.328) 5.019 9.069 ( 6.238 3.601 -1.152) 7.294 9.185 ( 1.188 0.686 0.144) 1.379 9.187 ( 1.574 0.909 -0.297) 1.841 9.295 ( 1.003 0.579 -0.879) 1.454 9.412 ( 0.810 0.468 2.897) 3.044 10.877 ( -4.578 -2.643 -3.506) 6.343 10.885 ( -0.499 -0.288 -3.676) 3.721 11.117 ( -4.647 -2.683 -1.249) 5.510 11.274 ( 0.101 0.058 -5.316) 5.318 11.626 ( -6.788 -3.919 0.412) 7.849 11.879 ( -4.198 -2.424 8.155) 9.487 11.950 ( 0.622 0.359 9.573) 9.600 11.964 ( -0.659 -0.381 8.367) 8.401 12.339 ( 11.667 6.736 -6.896) 15.134 12.994 ( -1.890 -1.091 -5.479) 5.898 13.016 ( -0.278 -0.161 -7.746) 7.752 15.336 ( 1.155 0.667 3.161) 3.431 15.570 ( -1.358 -0.784 0.984) 1.851 18.186 ( -3.586 -2.070 0.118) 4.142 18.241 ( 1.452 0.838 -2.202) 2.768 18.512 ( 4.920 2.840 -2.027) 6.032 18.712 ( 12.736 7.353 -8.729) 17.102 19.442 ( -1.336 -0.771 11.573) 11.675 20.665 ( -13.591 -7.847 8.528) 17.861 ======================= Grid point 75 (13/50) ======================= q-point: ( 0.25 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.626 ( 27.013 15.596 16.384) 35.232 1.757 ( 30.628 17.683 12.782) 37.606 2.872 ( 44.976 25.967 24.798) 57.551 3.835 ( -15.706 -9.068 0.367) 18.139 4.014 ( -6.272 -3.621 -0.430) 7.254 4.128 ( -6.677 -3.855 -5.304) 9.358 4.310 ( -7.364 -4.252 0.676) 8.530 4.351 ( -4.995 -2.884 -1.229) 5.898 4.417 ( -0.613 -0.354 -1.188) 1.383 4.550 ( 1.283 0.741 -4.937) 5.155 4.930 ( -4.984 -2.877 -0.590) 5.785 5.046 ( 0.513 0.296 -5.056) 5.091 5.249 ( 1.260 0.727 0.549) 1.555 5.320 ( -2.003 -1.156 -2.421) 3.348 5.468 ( -2.809 -1.622 -3.849) 5.034 5.661 ( 5.750 3.320 -4.277) 7.898 5.702 ( 4.284 2.473 -3.689) 6.170 5.719 ( -4.780 -2.760 -7.646) 9.429 5.930 ( 4.099 2.366 -3.045) 5.627 6.020 ( 2.987 1.725 0.726) 3.525 6.264 ( 3.698 2.135 -5.722) 7.140 6.444 ( 6.523 3.766 4.081) 8.567 6.503 ( 1.605 0.927 0.457) 1.909 6.680 ( 4.748 2.741 2.065) 5.858 6.690 ( -5.218 -3.013 7.292) 9.459 6.993 ( 1.709 0.987 1.655) 2.576 7.076 ( -5.355 -3.092 9.883) 11.658 7.481 ( -6.900 -3.984 -1.246) 8.064 7.625 ( 0.142 0.082 -4.951) 4.953 7.652 ( -5.392 -3.113 -0.178) 6.229 7.912 ( 0.175 0.101 -1.154) 1.172 7.974 ( 0.740 0.427 -3.109) 3.225 8.134 ( -2.479 -1.431 0.897) 3.000 8.138 ( -2.239 -1.293 -0.689) 2.676 8.374 ( -0.889 -0.513 -2.048) 2.290 8.463 ( 1.801 1.040 -3.317) 3.915 8.499 ( 4.980 2.875 -5.384) 7.878 8.562 ( 1.752 1.012 2.945) 3.573 8.726 ( -4.481 -2.587 3.272) 6.122 8.913 ( 1.618 0.934 -3.519) 3.984 9.023 ( -2.207 -1.274 0.899) 2.702 9.049 ( 2.286 1.320 -1.310) 2.947 9.149 ( 2.280 1.316 0.297) 2.650 9.233 ( 3.051 1.762 0.740) 3.600 9.276 ( 4.396 2.538 -2.979) 5.886 9.327 ( 1.711 0.988 -0.303) 1.999 9.444 ( 1.917 1.107 1.206) 2.521 10.664 ( -11.381 -6.571 -8.239) 15.511 10.878 ( 0.104 0.060 -1.426) 1.431 11.138 ( 3.469 2.003 -1.071) 4.146 11.253 ( -2.455 -1.417 -2.757) 3.954 11.501 ( -4.635 -2.676 -0.186) 5.355 11.781 ( -3.514 -2.029 6.419) 7.594 11.929 ( -2.265 -1.308 6.954) 7.429 11.983 ( 2.375 1.371 9.606) 9.990 12.507 ( 3.744 2.161 -0.323) 4.335 12.971 ( -0.361 -0.209 -12.498) 12.505 13.042 ( 2.410 1.392 -8.135) 8.597 15.370 ( 1.552 0.896 2.767) 3.297 15.530 ( -2.018 -1.165 1.450) 2.745 18.108 ( -2.923 -1.687 0.832) 3.476 18.295 ( 2.879 1.662 -4.787) 5.828 18.629 ( 4.807 2.775 -2.645) 6.149 18.932 ( 7.585 4.379 -0.545) 8.776 19.401 ( -2.209 -1.275 12.696) 12.949 20.389 ( -10.806 -6.239 3.284) 12.902 ======================= Grid point 76 (14/50) ======================= q-point: ( 0.38 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.244 ( 25.993 15.007 11.472) 32.132 2.433 ( 26.867 15.511 9.384) 32.411 3.422 ( -19.842 -11.456 2.022) 23.001 3.650 ( 5.984 3.455 -4.493) 8.242 3.899 ( -3.498 -2.020 1.839) 4.439 4.040 ( 3.580 2.067 3.478) 5.402 4.188 ( 9.029 5.213 13.341) 16.931 4.225 ( -4.823 -2.785 0.755) 5.621 4.435 ( 1.179 0.681 -2.753) 3.072 4.567 ( 0.184 0.106 -6.866) 6.869 4.863 ( -1.317 -0.760 -1.672) 2.260 5.069 ( 0.848 0.490 -5.810) 5.892 5.293 ( 0.253 0.146 -4.403) 4.413 5.299 ( 2.661 1.536 0.760) 3.165 5.416 ( -1.567 -0.905 -5.117) 5.428 5.616 ( -4.607 -2.660 -6.584) 8.464 5.638 ( -1.296 -0.748 -0.067) 1.498 5.936 ( 9.082 5.244 -6.730) 12.461 6.012 ( 2.714 1.567 -3.222) 4.495 6.083 ( 2.156 1.245 -0.381) 2.518 6.245 ( -8.074 -4.662 -2.076) 9.552 6.305 ( -15.277 -8.820 4.568) 18.223 6.431 ( -4.697 -2.712 2.854) 6.128 6.630 ( 0.183 0.106 9.861) 9.864 6.893 ( 11.019 6.362 0.747) 12.745 6.933 ( 5.800 3.349 5.547) 8.697 7.196 ( 2.013 1.162 -2.333) 3.293 7.320 ( -7.128 -4.115 -0.521) 8.247 7.577 ( -1.460 -0.843 2.921) 3.373 7.653 ( 2.459 1.420 -5.003) 5.752 7.899 ( -1.930 -1.114 0.442) 2.272 7.948 ( -0.368 -0.212 4.495) 4.515 8.119 ( 1.921 1.109 0.379) 2.250 8.126 ( 0.739 0.427 -4.691) 4.768 8.306 ( -3.883 -2.242 0.383) 4.500 8.440 ( -7.929 -4.578 -2.086) 9.390 8.495 ( 1.228 0.709 -3.618) 3.886 8.669 ( 5.485 3.167 1.168) 6.440 8.773 ( 5.661 3.269 -1.883) 6.803 8.931 ( -4.940 -2.852 6.340) 8.528 8.944 ( 1.883 1.087 -2.141) 3.051 9.068 ( -0.723 -0.417 -2.242) 2.392 9.208 ( 2.387 1.378 -2.527) 3.740 9.309 ( 2.884 1.665 -1.059) 3.495 9.353 ( 2.819 1.628 -2.702) 4.231 9.363 ( 1.135 0.655 -0.283) 1.341 9.475 ( 0.027 0.016 1.561) 1.562 10.420 ( -8.665 -5.003 -15.386) 18.353 10.901 ( 2.133 1.231 1.716) 3.002 11.151 ( -5.915 -3.415 0.841) 6.881 11.222 ( 3.502 2.022 2.800) 4.919 11.407 ( -3.584 -2.069 -0.357) 4.154 11.744 ( 0.319 0.184 4.304) 4.320 11.867 ( -2.926 -1.689 4.636) 5.736 12.052 ( 3.099 1.789 10.665) 11.250 12.533 ( -0.790 -0.456 0.561) 1.071 12.980 ( 0.866 0.500 -16.039) 16.070 13.102 ( 2.326 1.343 -8.989) 9.382 15.400 ( 1.036 0.598 2.883) 3.121 15.486 ( -1.638 -0.946 1.895) 2.678 18.056 ( -1.533 -0.885 1.375) 2.241 18.358 ( 2.215 1.279 -7.320) 7.754 18.720 ( 2.864 1.654 -3.094) 4.529 19.092 ( 6.396 3.693 5.164) 9.012 19.344 ( -2.743 -1.584 15.659) 15.976 20.168 ( -7.807 -4.507 -2.108) 9.258 ======================= Grid point 77 (15/50) ======================= q-point: (-0.50 0.00 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 97 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.697 ( -0.000 -0.000 11.720) 11.720 2.835 ( 0.000 0.000 11.794) 11.794 3.041 ( 0.000 0.000 1.054) 1.054 3.504 ( 0.000 0.000 -11.176) 11.176 3.859 ( 0.000 0.000 2.751) 2.751 4.023 ( 0.000 0.000 -0.676) 0.676 4.165 ( 0.000 0.000 0.808) 0.808 4.440 ( 0.000 0.000 -1.686) 1.686 4.567 ( 0.000 0.000 -6.875) 6.875 4.595 ( -0.000 -0.000 11.565) 11.565 4.850 ( 0.000 0.000 -2.412) 2.412 5.075 ( 0.000 0.000 -6.202) 6.202 5.338 ( 0.000 0.000 0.881) 0.881 5.353 ( -0.000 -0.000 -3.027) 3.027 5.371 ( 0.000 0.000 -6.388) 6.388 5.510 ( 0.000 0.000 3.561) 3.561 5.623 ( 0.000 0.000 0.113) 0.113 5.931 ( 0.000 0.000 3.647) 3.647 6.054 ( 0.000 0.000 -3.284) 3.284 6.066 ( 0.000 0.000 -5.900) 5.900 6.101 ( -0.000 -0.000 -0.946) 0.946 6.232 ( 0.000 0.000 -3.032) 3.032 6.349 ( 0.000 0.000 2.322) 2.322 6.634 ( 0.000 0.000 11.240) 11.240 7.108 ( -0.000 -0.000 0.627) 0.627 7.122 ( 0.000 0.000 -0.230) 0.230 7.130 ( -0.000 -0.000 -2.063) 2.063 7.133 ( 0.000 0.000 1.067) 1.067 7.557 ( 0.000 0.000 4.813) 4.813 7.701 ( 0.000 0.000 -6.383) 6.383 7.859 ( 0.000 0.000 2.951) 2.951 7.999 ( 0.000 0.000 0.537) 0.537 8.105 ( 0.000 0.000 -1.718) 1.718 8.190 ( 0.000 0.000 -0.366) 0.366 8.253 ( 0.000 0.000 -0.296) 0.296 8.292 ( 0.000 0.000 0.280) 0.280 8.511 ( 0.000 0.000 -3.447) 3.447 8.769 ( 0.000 0.000 2.040) 2.040 8.836 ( 0.000 0.000 7.744) 7.744 8.840 ( 0.000 0.000 -5.321) 5.321 9.008 ( -0.000 -0.000 0.311) 0.311 9.026 ( 0.000 0.000 -2.762) 2.762 9.238 ( 0.000 0.000 -3.556) 3.556 9.347 ( 0.000 0.000 -2.508) 2.508 9.374 ( 0.000 0.000 -0.488) 0.488 9.410 ( 0.000 0.000 -5.458) 5.458 9.448 ( 0.000 0.000 5.357) 5.357 10.313 ( 0.000 0.000 -18.507) 18.507 10.957 ( 0.000 0.000 5.142) 5.142 11.044 ( 0.000 0.000 0.434) 0.434 11.279 ( 0.000 0.000 8.963) 8.963 11.349 ( 0.000 0.000 -5.134) 5.134 11.767 ( 0.000 0.000 5.134) 5.134 11.816 ( 0.000 0.000 2.026) 2.026 12.095 ( 0.000 0.000 12.304) 12.304 12.514 ( 0.000 0.000 -1.077) 1.077 12.992 ( 0.000 0.000 -16.819) 16.819 13.132 ( 0.000 0.000 -9.255) 9.255 15.414 ( 0.000 0.000 3.182) 3.182 15.464 ( 0.000 0.000 1.932) 1.932 18.039 ( 0.000 0.000 1.576) 1.576 18.385 ( 0.000 0.000 -8.475) 8.475 18.754 ( 0.000 0.000 -3.257) 3.257 19.193 ( -0.000 -0.000 2.611) 2.611 19.291 ( 0.000 0.000 22.340) 22.340 20.070 ( 0.000 0.000 -4.870) 4.870 ======================= Grid point 83 (16/50) ======================= q-point: ( 0.12 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.477 ( 16.022 27.750 18.081) 36.793 1.563 ( 17.433 30.195 14.467) 37.749 2.586 ( 25.941 44.931 30.060) 59.961 3.987 ( -5.431 -9.406 2.926) 11.249 4.012 ( -5.787 -10.023 -4.415) 12.387 4.194 ( -2.326 -4.028 -7.318) 8.671 4.270 ( -3.756 -6.505 -4.046) 8.532 4.398 ( -4.251 -7.363 2.482) 8.857 4.433 ( -0.810 -1.403 -1.526) 2.226 4.560 ( 1.657 2.870 -3.291) 4.671 4.936 ( -2.890 -5.006 -3.032) 6.528 5.078 ( -2.785 -4.824 -0.005) 5.570 5.213 ( 1.295 2.242 -3.355) 4.238 5.380 ( 0.651 1.127 0.478) 1.387 5.457 ( -2.145 -3.716 -4.025) 5.883 5.608 ( 6.857 11.876 -6.961) 15.379 5.707 ( -1.242 -2.151 -0.947) 2.659 5.755 ( -2.978 -5.158 -7.287) 9.412 5.853 ( 0.760 1.317 -1.674) 2.261 6.038 ( 2.582 4.472 1.331) 5.333 6.231 ( 4.757 8.239 -6.431) 11.484 6.334 ( 1.761 3.050 3.472) 4.946 6.547 ( 4.343 7.522 0.119) 8.687 6.651 ( -0.634 -1.097 2.263) 2.594 6.758 ( -1.454 -2.518 7.496) 8.040 6.907 ( 4.803 8.318 -0.825) 9.641 7.151 ( -7.003 -12.129 12.043) 18.471 7.537 ( -5.986 -10.369 -0.353) 11.978 7.586 ( -0.210 -0.364 -2.698) 2.731 7.745 ( -1.301 -2.253 -3.405) 4.285 7.924 ( 0.433 0.749 -6.223) 6.282 7.952 ( 2.238 3.877 -3.727) 5.825 8.124 ( -3.828 -6.630 3.022) 8.230 8.158 ( -0.484 -0.838 -0.857) 1.293 8.353 ( 0.212 0.368 -5.236) 5.253 8.420 ( 0.424 0.735 -1.191) 1.462 8.506 ( 4.809 8.329 -3.923) 10.386 8.519 ( -1.954 -3.384 6.155) 7.291 8.882 ( -0.877 -1.519 -1.909) 2.593 8.887 ( 1.550 2.685 -0.632) 3.164 8.961 ( 0.686 1.187 -1.688) 2.175 9.077 ( -0.454 -0.787 2.607) 2.761 9.100 ( 1.192 2.065 -2.026) 3.129 9.217 ( 1.558 2.699 -3.045) 4.357 9.248 ( 2.342 4.057 0.529) 4.715 9.326 ( 1.724 2.986 -0.628) 3.504 9.433 ( 0.977 1.693 1.492) 2.459 10.677 ( -7.551 -13.079 -3.455) 15.492 10.954 ( 1.334 2.310 -4.545) 5.271 11.075 ( 0.033 0.058 -1.814) 1.815 11.276 ( -0.266 -0.461 -3.340) 3.382 11.528 ( -2.940 -5.093 -0.053) 5.881 11.824 ( -2.296 -3.976 7.123) 8.475 11.876 ( -1.108 -1.920 7.347) 7.674 12.023 ( 1.059 1.834 10.064) 10.284 12.485 ( 3.836 6.644 -2.866) 8.190 12.994 ( -0.605 -1.048 -9.730) 9.805 13.002 ( 0.753 1.304 -8.625) 8.755 15.360 ( 0.900 1.559 2.818) 3.343 15.541 ( -1.151 -1.993 1.320) 2.653 18.109 ( -2.679 -4.641 0.671) 5.400 18.290 ( 2.293 3.972 -3.439) 5.732 18.613 ( 3.386 5.865 -3.317) 7.542 18.879 ( 4.669 8.088 -2.816) 9.754 19.416 ( -0.998 -1.729 12.196) 12.358 20.451 ( -6.939 -12.019 5.195) 14.818 ======================= Grid point 84 (17/50) ======================= q-point: ( 0.25 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.065 ( 19.297 26.679 11.958) 35.030 2.199 ( 22.559 25.172 9.047) 34.991 3.474 ( 25.818 29.440 14.017) 41.590 3.692 ( -17.119 -3.818 0.259) 17.541 3.875 ( -0.702 -9.870 0.030) 9.895 4.052 ( -7.127 -6.921 1.609) 10.064 4.141 ( -1.664 -6.143 -1.181) 6.473 4.266 ( -0.550 -8.076 -0.506) 8.111 4.369 ( -2.185 -2.144 1.926) 3.617 4.618 ( -0.222 4.870 -5.132) 7.078 4.867 ( -0.697 -3.059 -2.096) 3.773 5.017 ( 0.058 -2.693 -3.681) 4.561 5.243 ( 1.991 -2.443 -2.875) 4.266 5.386 ( -1.627 2.495 -2.991) 4.222 5.419 ( -1.238 3.411 -3.097) 4.771 5.656 ( -3.139 -2.833 -6.739) 7.956 5.666 ( -2.088 -0.967 -1.424) 2.706 5.838 ( 8.005 3.737 -6.909) 11.216 5.929 ( 5.968 3.842 -3.748) 8.027 6.092 ( 0.401 1.498 -0.195) 1.563 6.284 ( -3.540 0.743 -1.243) 3.825 6.392 ( 2.605 -5.054 2.280) 6.126 6.566 ( -6.146 -1.484 4.363) 7.682 6.620 ( -8.769 0.338 2.940) 9.255 6.802 ( 7.605 3.187 2.500) 8.616 6.935 ( -2.821 0.641 9.029) 9.481 7.103 ( 8.336 1.613 -0.452) 8.503 7.335 ( -1.988 -10.291 4.281) 11.321 7.539 ( -3.448 -3.378 -1.443) 5.038 7.718 ( -2.418 1.584 -4.399) 5.264 7.929 ( -2.427 3.271 -2.120) 4.591 7.989 ( -3.108 0.731 4.280) 5.340 8.063 ( 4.671 -2.602 -3.924) 6.632 8.141 ( -0.327 1.923 -0.276) 1.970 8.315 ( -3.124 -3.140 -0.052) 4.430 8.395 ( 4.653 -4.667 -1.834) 6.841 8.607 ( 5.277 4.861 0.493) 7.192 8.641 ( -1.418 6.824 -4.847) 8.489 8.773 ( -6.652 3.756 1.029) 7.708 8.929 ( 1.754 -2.123 -2.201) 3.526 8.998 ( -2.124 1.749 1.141) 2.978 9.058 ( 1.471 -0.093 0.880) 1.716 9.137 ( 3.149 -1.276 -0.205) 3.404 9.261 ( 2.695 -1.015 -1.586) 3.288 9.320 ( 1.255 3.395 -3.204) 4.834 9.403 ( 1.228 5.225 -1.760) 5.648 9.479 ( 1.530 2.447 0.765) 2.986 10.399 ( -5.993 -17.065 -8.783) 20.107 10.959 ( -2.979 4.584 -2.602) 6.054 11.117 ( 3.583 -2.515 0.100) 4.379 11.239 ( -2.409 -0.805 1.829) 3.130 11.434 ( -2.854 -3.626 1.108) 4.746 11.760 ( -1.560 -0.167 4.473) 4.740 11.858 ( 0.511 -2.620 5.778) 6.365 12.046 ( 0.177 1.847 10.259) 10.426 12.582 ( -0.047 5.467 -1.048) 5.567 12.975 ( -0.240 0.107 -13.254) 13.257 13.049 ( 3.224 -0.459 -10.217) 10.723 15.390 ( 0.957 1.020 2.767) 3.101 15.498 ( -1.430 -1.900 1.833) 3.003 18.026 ( -0.865 -5.266 1.583) 5.567 18.385 ( 1.915 6.711 -5.911) 9.146 18.712 ( 1.802 4.244 -4.742) 6.614 19.035 ( 5.563 6.011 4.415) 9.304 19.377 ( -1.990 -0.870 13.944) 14.113 20.210 ( -6.986 -11.351 0.226) 13.331 ======================= Grid point 85 (18/50) ======================= q-point: ( 0.38 0.12 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.631 ( 15.496 21.847 8.404) 28.072 2.781 ( 16.628 18.711 8.798) 26.533 3.256 ( -23.001 -5.098 3.118) 23.765 3.599 ( -12.571 -5.645 -6.357) 15.175 3.843 ( 1.152 -4.116 3.441) 5.487 4.012 ( 0.502 -3.110 -2.231) 3.861 4.135 ( 1.694 -3.802 0.321) 4.175 4.272 ( 7.536 -9.984 -1.255) 12.571 4.484 ( 12.738 11.257 9.674) 19.559 4.640 ( -2.820 4.618 -4.330) 6.930 4.862 ( 1.737 0.845 -1.896) 2.707 5.003 ( 2.657 -5.344 -5.051) 7.818 5.284 ( 5.907 1.197 -1.543) 6.221 5.392 ( 0.141 0.393 -5.156) 5.173 5.445 ( -4.274 9.348 -0.425) 10.288 5.550 ( -6.448 -3.544 -2.871) 7.898 5.641 ( -0.821 0.529 0.134) 0.986 5.951 ( 4.657 -4.619 -3.378) 7.378 6.023 ( -0.246 -3.195 -2.590) 4.120 6.096 ( -11.928 -3.990 1.172) 12.632 6.139 ( 1.659 6.198 -0.781) 6.464 6.238 ( -4.626 -0.523 1.080) 4.779 6.472 ( -8.062 5.930 -0.089) 10.009 6.538 ( 3.785 -6.326 9.050) 11.673 6.969 ( 8.436 0.074 -0.438) 8.448 7.030 ( 5.974 0.117 1.660) 6.201 7.157 ( 3.074 -6.541 1.590) 7.400 7.273 ( -2.668 1.765 1.161) 3.403 7.414 ( -1.694 -9.430 2.875) 10.002 7.724 ( 0.049 3.698 -2.479) 4.452 7.905 ( -2.948 2.015 1.840) 4.017 8.005 ( 0.103 6.295 -0.013) 6.295 8.100 ( 1.301 -1.094 -3.984) 4.331 8.182 ( 1.309 1.396 -1.048) 2.182 8.230 ( -2.482 -2.320 0.900) 3.515 8.442 ( 4.361 -3.165 -2.453) 5.920 8.555 ( -12.129 9.979 -0.912) 15.733 8.724 ( 2.750 1.102 1.469) 3.307 8.800 ( 3.981 1.268 0.820) 4.258 8.905 ( -4.207 -0.116 0.103) 4.209 8.993 ( 1.690 1.402 -0.943) 2.390 9.058 ( -2.443 1.337 -1.576) 3.200 9.198 ( 4.263 -1.971 0.174) 4.700 9.300 ( 3.572 -1.746 -0.389) 3.995 9.344 ( -0.695 -0.116 -4.957) 5.007 9.454 ( -1.113 4.631 -3.746) 6.060 9.512 ( -1.487 3.812 1.312) 4.297 10.186 ( 2.234 -16.372 -14.362) 21.893 10.979 ( 1.261 2.969 0.553) 3.273 11.067 ( -4.616 -2.366 2.756) 5.874 11.250 ( 2.620 0.351 6.478) 6.996 11.359 ( -1.997 -2.536 -0.327) 3.244 11.769 ( 0.906 2.023 3.648) 4.269 11.825 ( -1.673 -1.700 3.791) 4.479 12.072 ( 1.566 -0.445 10.914) 11.035 12.599 ( -4.170 6.849 -1.898) 8.241 12.985 ( 0.775 -0.065 -16.211) 16.229 13.089 ( 2.897 -2.700 -9.917) 10.679 15.411 ( 0.534 0.432 3.018) 3.095 15.462 ( -0.593 -1.306 2.135) 2.572 17.980 ( 1.569 -5.114 2.149) 5.765 18.465 ( -1.852 8.056 -8.570) 11.907 18.757 ( 0.431 1.217 -5.087) 5.249 19.184 ( 3.987 5.797 7.616) 10.368 19.326 ( -3.432 -0.160 18.142) 18.465 20.021 ( -1.011 -9.906 -4.252) 10.827 ======================= Grid point 92 (19/50) ======================= q-point: ( 0.25 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.623 ( 16.060 27.817 7.554) 32.997 2.707 ( 14.162 24.529 5.525) 28.857 3.598 ( -4.362 -7.555 6.956) 11.158 3.611 ( -7.075 -12.254 -0.646) 14.164 3.803 ( -7.594 -13.153 6.558) 16.543 3.915 ( 3.623 6.275 -10.304) 12.596 4.108 ( -2.807 -4.862 0.282) 5.622 4.132 ( -0.187 -0.325 -1.257) 1.312 4.446 ( 6.851 11.866 8.584) 16.169 4.718 ( 2.451 4.245 -2.847) 5.669 4.812 ( -1.058 -1.833 -2.997) 3.669 4.950 ( -2.244 -3.886 -4.000) 6.011 5.225 ( 2.383 4.127 -0.172) 4.769 5.392 ( 0.956 1.655 -4.885) 5.246 5.553 ( 0.753 1.305 0.690) 1.657 5.622 ( 0.927 1.606 -7.458) 7.685 5.653 ( -0.024 -0.042 -0.310) 0.313 5.827 ( -0.204 -0.354 -5.541) 5.556 5.986 ( -2.995 -5.188 -2.690) 6.567 6.139 ( 3.429 5.939 -2.065) 7.162 6.261 ( -4.557 -7.892 3.680) 9.828 6.297 ( -0.298 -0.517 4.843) 4.880 6.461 ( -2.180 -3.776 7.026) 8.269 6.674 ( -0.831 -1.440 -3.833) 4.178 6.815 ( 1.782 3.086 -0.955) 3.689 6.952 ( -7.494 -12.980 6.346) 16.276 7.010 ( 3.556 6.159 5.140) 8.775 7.299 ( 1.674 2.900 1.769) 3.787 7.438 ( -4.080 -7.067 -0.696) 8.190 7.737 ( 2.085 3.611 0.694) 4.227 7.991 ( -1.322 -2.290 -0.331) 2.664 8.020 ( 2.332 4.039 -2.605) 5.342 8.086 ( 3.087 5.347 -1.271) 6.304 8.187 ( 0.624 1.082 -2.421) 2.724 8.268 ( -1.437 -2.489 2.532) 3.831 8.325 ( -0.848 -1.469 -2.635) 3.134 8.701 ( 0.150 0.260 -1.143) 1.182 8.717 ( 2.796 4.842 1.529) 5.796 8.860 ( -0.144 -0.250 -2.195) 2.213 8.876 ( 1.800 3.118 -3.489) 5.013 9.049 ( -0.658 -1.139 -0.562) 1.430 9.049 ( 0.573 0.992 7.066) 7.158 9.125 ( 0.811 1.405 -1.508) 2.215 9.251 ( 0.494 0.855 -2.284) 2.488 9.360 ( 0.095 0.165 -7.731) 7.734 9.502 ( 2.382 4.126 -3.176) 5.726 9.539 ( 1.902 3.295 -0.760) 3.879 10.052 ( -9.327 -16.154 -9.530) 20.947 10.976 ( -1.427 -2.472 -2.304) 3.669 11.110 ( 0.674 1.167 4.363) 4.566 11.222 ( 0.187 0.325 5.319) 5.332 11.362 ( -2.056 -3.561 2.712) 4.926 11.772 ( 0.785 1.360 2.680) 3.106 11.832 ( -0.449 -0.777 5.266) 5.342 12.054 ( -0.196 -0.340 9.564) 9.572 12.699 ( 3.036 5.258 -2.864) 6.713 12.971 ( -0.053 -0.091 -13.122) 13.123 13.032 ( -0.731 -1.267 -13.040) 13.122 15.408 ( 0.436 0.755 2.871) 3.001 15.460 ( -0.984 -1.705 2.322) 3.044 17.936 ( -1.952 -3.381 2.781) 4.793 18.532 ( 4.147 7.183 -8.057) 11.563 18.759 ( 0.142 0.246 -7.681) 7.686 19.178 ( 4.731 8.194 10.889) 14.425 19.366 ( -0.317 -0.549 15.700) 15.713 19.965 ( -6.932 -12.007 -3.561) 14.314 ======================= Grid point 93 (20/50) ======================= q-point: ( 0.38 0.25 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.996 ( -7.390 12.800 2.646) 15.015 3.159 ( -1.411 2.445 -2.038) 3.481 3.205 ( -8.113 14.052 11.015) 19.612 3.523 ( 0.682 -1.181 6.520) 6.661 3.653 ( 8.808 -15.256 6.949) 18.938 3.955 ( 1.397 -2.419 -12.569) 12.876 4.070 ( 0.910 -1.576 -0.848) 2.007 4.106 ( 2.626 -4.548 -1.342) 5.420 4.622 ( -1.837 3.182 3.946) 5.392 4.714 ( -2.333 4.041 -4.261) 6.319 4.826 ( 2.976 -5.155 -2.803) 6.579 4.898 ( 2.217 -3.839 -4.306) 6.180 5.396 ( -2.625 4.546 -0.716) 5.298 5.436 ( -1.075 1.861 -6.882) 7.210 5.507 ( -1.156 2.002 6.380) 6.786 5.610 ( -4.603 7.972 -0.318) 9.211 5.651 ( -0.336 0.582 1.367) 1.523 5.866 ( 1.752 -3.035 -4.665) 5.835 5.870 ( 6.259 -10.841 -2.617) 12.789 6.120 ( -3.462 5.996 1.954) 7.194 6.204 ( 0.611 -1.058 2.311) 2.614 6.300 ( -3.008 5.209 2.005) 6.341 6.454 ( 0.164 -0.284 7.376) 7.383 6.617 ( -1.258 2.178 -4.601) 5.244 6.796 ( 5.565 -9.639 5.792) 12.547 6.895 ( 3.669 -6.355 -4.601) 8.661 7.104 ( 0.871 -1.508 2.406) 2.971 7.322 ( -0.297 0.515 1.956) 2.044 7.324 ( -0.045 0.079 2.995) 2.997 7.808 ( -1.818 3.149 0.601) 3.686 7.954 ( -1.149 1.990 0.454) 2.343 8.096 ( -0.427 0.740 -2.774) 2.903 8.144 ( -3.432 5.944 -2.971) 7.479 8.179 ( 1.413 -2.448 -0.676) 2.906 8.209 ( -1.386 2.401 0.697) 2.858 8.332 ( 4.042 -7.001 -1.023) 8.148 8.721 ( -0.224 0.389 0.182) 0.484 8.731 ( -1.766 3.059 -0.278) 3.543 8.893 ( -3.404 5.896 0.900) 6.868 8.903 ( -0.768 1.330 -5.238) 5.459 8.991 ( -0.326 0.565 3.356) 3.419 9.093 ( 1.944 -3.367 4.704) 6.103 9.149 ( -0.344 0.596 -1.137) 1.329 9.292 ( -0.285 0.494 -5.526) 5.555 9.332 ( 0.224 -0.387 -6.890) 6.905 9.547 ( -2.802 4.853 -4.097) 6.942 9.585 ( -1.294 2.241 -1.654) 3.071 9.857 ( 7.875 -13.639 -11.371) 19.425 10.940 ( 1.460 -2.529 0.284) 2.934 11.116 ( -1.680 2.910 6.026) 6.899 11.252 ( -0.261 0.452 6.167) 6.189 11.308 ( 1.345 -2.330 2.264) 3.516 11.803 ( -0.136 0.236 3.174) 3.186 11.810 ( -0.428 0.742 4.513) 4.594 12.050 ( 0.614 -1.064 8.757) 8.842 12.756 ( -4.019 6.961 -2.829) 8.521 12.979 ( 0.250 -0.433 -15.836) 15.844 13.007 ( 2.523 -4.371 -12.266) 13.264 15.419 ( -0.238 0.413 2.946) 2.984 15.438 ( 0.531 -0.920 2.554) 2.766 17.901 ( 1.288 -2.231 3.284) 4.174 18.623 ( -3.778 6.544 -9.666) 12.269 18.745 ( 1.379 -2.388 -8.354) 8.797 19.314 ( -2.866 4.964 13.203) 14.394 19.333 ( -0.836 1.448 19.983) 20.053 19.817 ( 4.803 -8.319 -8.168) 12.609 ======================= Grid point 146 (21/50) ======================= q-point: ( 0.00 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( 0.000 -0.000 35.536) 35.536 1.455 ( -0.000 0.000 35.536) 35.536 2.539 ( 0.000 0.000 62.544) 62.544 4.096 ( -0.000 0.000 -16.383) 16.383 4.096 ( 0.000 0.000 -16.383) 16.383 4.170 ( -0.000 0.000 -7.311) 7.311 4.170 ( -0.000 0.000 -7.311) 7.311 4.319 ( 0.000 -0.000 4.573) 4.573 4.469 ( -0.000 0.000 -4.521) 4.521 4.469 ( 0.000 0.000 -4.521) 4.521 5.081 ( 0.000 -0.000 -8.469) 8.469 5.194 ( -0.000 0.000 1.583) 1.583 5.194 ( 0.000 0.000 1.583) 1.583 5.373 ( -0.000 -0.000 1.674) 1.674 5.373 ( -0.000 0.000 1.674) 1.674 5.512 ( 0.000 0.000 -1.823) 1.823 5.749 ( 0.000 0.000 -0.165) 0.165 5.749 ( 0.000 0.000 -0.165) 0.165 5.859 ( 0.000 -0.000 -9.023) 9.023 5.922 ( -0.000 -0.000 -2.294) 2.294 5.922 ( -0.000 0.000 -2.294) 2.294 6.186 ( 0.000 0.000 11.900) 11.900 6.411 ( 0.000 -0.000 -8.792) 8.792 6.739 ( 0.000 0.000 3.519) 3.519 6.739 ( 0.000 0.000 3.519) 3.519 6.945 ( 0.000 0.000 -3.260) 3.260 7.421 ( 0.000 0.000 -8.269) 8.269 7.489 ( 0.000 -0.000 -10.097) 10.097 7.489 ( -0.000 -0.000 -10.097) 10.097 7.578 ( -0.000 0.000 -18.053) 18.053 7.784 ( 0.000 0.000 17.301) 17.301 8.135 ( 0.000 0.000 -0.039) 0.039 8.135 ( -0.000 -0.000 -0.039) 0.039 8.136 ( 0.000 -0.000 -0.327) 0.327 8.136 ( -0.000 0.000 -0.327) 0.327 8.327 ( 0.000 -0.000 3.604) 3.604 8.327 ( -0.000 -0.000 3.604) 3.604 8.821 ( 0.000 -0.000 4.008) 4.008 8.923 ( -0.000 0.000 -2.343) 2.343 8.923 ( 0.000 0.000 -2.343) 2.343 8.941 ( 0.000 0.000 0.919) 0.919 8.941 ( -0.000 0.000 0.919) 0.919 8.954 ( 0.000 0.000 3.350) 3.350 9.153 ( 0.000 -0.000 -1.843) 1.843 9.153 ( 0.000 0.000 -1.843) 1.843 9.247 ( -0.000 0.000 -2.471) 2.471 9.536 ( 0.000 0.000 10.751) 10.751 10.807 ( 0.000 0.000 -3.646) 3.646 10.807 ( -0.000 0.000 -3.646) 3.646 11.135 ( 0.000 0.000 -7.456) 7.456 11.135 ( 0.000 0.000 -7.456) 7.456 11.582 ( 0.000 0.000 -20.030) 20.030 12.139 ( 0.000 0.000 9.851) 9.851 12.139 ( -0.000 0.000 9.851) 9.851 12.155 ( -0.000 -0.000 11.005) 11.005 12.155 ( 0.000 0.000 11.005) 11.005 12.835 ( 0.000 0.000 -10.078) 10.078 12.949 ( 0.000 -0.000 -6.102) 6.102 15.410 ( 0.000 0.000 4.898) 4.898 15.604 ( -0.000 0.000 0.861) 0.861 18.235 ( 0.000 0.000 -0.261) 0.261 18.235 ( -0.000 -0.000 -0.261) 0.261 18.397 ( 0.000 0.000 -2.674) 2.674 18.397 ( 0.000 0.000 -2.674) 2.674 19.753 ( 0.000 0.000 17.883) 17.883 20.903 ( 0.000 0.000 -1.417) 1.417 ======================= Grid point 147 (22/50) ======================= q-point: ( 0.12 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.622 ( 13.694 7.906 31.328) 35.092 1.639 ( 15.264 8.813 30.857) 35.536 2.836 ( 23.499 13.567 53.148) 59.674 4.014 ( -6.542 -3.777 -10.824) 13.199 4.057 ( -2.117 -1.222 -12.576) 12.811 4.136 ( -3.523 -2.034 -5.398) 6.759 4.214 ( 2.448 1.413 -7.773) 8.271 4.295 ( -0.762 -0.440 0.322) 0.937 4.473 ( -0.265 -0.153 -3.891) 3.903 4.482 ( 0.071 0.041 -4.223) 4.224 5.054 ( -8.262 -4.770 -0.072) 9.540 5.064 ( -5.714 -3.299 -2.715) 7.135 5.206 ( 4.162 2.403 -3.500) 5.946 5.359 ( 1.383 0.799 0.344) 1.634 5.361 ( -3.273 -1.890 -0.689) 3.842 5.456 ( -3.910 -2.257 -4.662) 6.489 5.720 ( -2.065 -1.192 -0.434) 2.423 5.739 ( -7.109 -4.105 -5.490) 9.876 5.819 ( 3.676 2.122 0.040) 4.244 5.953 ( 2.269 1.310 -1.655) 3.099 6.010 ( 6.778 3.913 -4.000) 8.790 6.331 ( 10.547 6.090 9.652) 15.540 6.425 ( 1.567 0.905 -6.200) 6.459 6.720 ( -1.213 -0.700 3.076) 3.380 6.803 ( 4.127 2.383 2.695) 5.475 6.893 ( -0.781 -0.451 0.814) 1.215 7.455 ( 1.256 0.725 -7.871) 8.004 7.486 ( 0.180 0.104 -9.549) 9.551 7.530 ( -3.638 -2.101 -0.842) 4.285 7.592 ( 0.518 0.299 -13.675) 13.688 7.800 ( 2.341 1.352 1.295) 2.997 7.989 ( -6.386 -3.687 1.875) 7.609 8.077 ( 0.838 0.484 0.586) 1.131 8.185 ( 0.190 0.110 0.049) 0.225 8.242 ( 4.357 2.516 -0.582) 5.065 8.354 ( 1.678 0.969 0.743) 2.075 8.373 ( 2.993 1.728 0.886) 3.567 8.802 ( -6.226 -3.595 4.547) 8.506 8.842 ( 1.077 0.622 1.354) 1.838 8.868 ( -3.118 -1.800 1.004) 3.738 8.961 ( 2.022 1.167 -1.581) 2.819 8.975 ( 1.636 0.944 -1.538) 2.436 9.054 ( 3.869 2.234 -0.596) 4.507 9.175 ( 2.259 1.304 -1.265) 2.899 9.177 ( 1.975 1.140 -1.111) 2.537 9.265 ( 1.442 0.833 -2.227) 2.781 9.511 ( -1.819 -1.050 8.304) 8.566 10.808 ( -2.609 -1.506 -3.008) 4.258 10.817 ( 0.948 0.547 -2.803) 3.009 11.044 ( -4.610 -2.662 -5.592) 7.721 11.150 ( 1.208 0.698 -6.909) 7.048 11.528 ( -3.842 -2.218 -12.049) 12.840 12.070 ( -4.702 -2.715 10.447) 11.774 12.144 ( 0.873 0.504 6.922) 6.995 12.150 ( -1.545 -0.892 9.775) 9.936 12.235 ( 5.783 3.339 1.224) 6.789 12.810 ( -2.152 -1.242 -10.516) 10.806 12.945 ( -0.132 -0.076 -2.251) 2.256 15.414 ( 0.492 0.284 4.513) 4.549 15.592 ( -1.000 -0.577 1.094) 1.591 18.192 ( -2.729 -1.575 0.575) 3.203 18.216 ( -0.124 -0.071 -0.381) 0.407 18.457 ( 4.151 2.397 -3.443) 5.902 18.570 ( 11.560 6.674 -6.507) 14.850 19.740 ( -1.004 -0.580 17.911) 17.948 20.764 ( -10.629 -6.137 2.242) 12.477 ======================= Grid point 148 (23/50) ======================= q-point: ( 0.25 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.031 ( 20.687 11.943 23.667) 33.626 2.102 ( 23.657 13.658 21.551) 34.794 3.456 ( 24.897 14.374 31.210) 42.433 3.806 ( -11.541 -6.663 -3.355) 13.742 4.025 ( 0.389 0.225 -4.710) 4.731 4.032 ( -4.682 -2.703 0.516) 5.430 4.261 ( 1.757 1.015 -3.623) 4.152 4.282 ( -1.041 -0.601 -4.526) 4.682 4.423 ( -3.603 -2.080 0.250) 4.168 4.451 ( -2.591 -1.496 -4.657) 5.536 4.909 ( -5.833 -3.368 -1.306) 6.861 4.927 ( -2.018 -1.165 -5.706) 6.164 5.235 ( -5.857 -3.382 -6.803) 9.593 5.268 ( 1.830 1.057 0.501) 2.172 5.357 ( -4.392 -2.536 -6.565) 8.296 5.524 ( 10.948 6.321 -7.265) 14.581 5.599 ( -4.824 -2.785 -3.786) 6.735 5.671 ( -1.951 -1.126 -0.603) 2.332 5.900 ( 3.538 2.043 -0.170) 4.089 6.010 ( 2.395 1.383 -1.849) 3.327 6.148 ( 3.320 1.917 -6.181) 7.273 6.506 ( 5.108 2.949 -0.300) 5.906 6.550 ( 4.498 2.597 6.335) 8.192 6.723 ( 3.866 2.232 2.194) 4.975 6.812 ( -2.042 -1.179 5.460) 5.948 6.998 ( 6.276 3.624 0.639) 7.275 7.324 ( -11.135 -6.429 10.875) 16.840 7.423 ( -3.951 -2.281 -5.348) 7.030 7.490 ( 0.034 0.020 -8.010) 8.010 7.601 ( 0.394 0.228 -6.219) 6.235 7.844 ( 2.243 1.295 -7.281) 7.728 7.910 ( -0.296 -0.171 1.300) 1.344 8.121 ( 0.662 0.382 -0.986) 1.248 8.161 ( -1.863 -1.075 1.625) 2.696 8.326 ( 2.194 1.267 -1.621) 3.008 8.399 ( 1.875 1.082 -3.776) 4.352 8.418 ( 0.623 0.360 -1.245) 1.438 8.690 ( -2.177 -1.257 8.019) 8.404 8.783 ( -3.098 -1.788 2.135) 4.166 8.870 ( 0.934 0.539 -0.246) 1.107 8.988 ( 0.786 0.454 -2.855) 2.996 9.007 ( 0.936 0.541 -3.037) 3.224 9.137 ( 2.703 1.560 -3.351) 4.579 9.232 ( 2.407 1.389 -0.966) 2.942 9.242 ( 2.387 1.378 0.635) 2.828 9.306 ( 1.935 1.117 -1.908) 2.938 9.484 ( 0.480 0.277 3.386) 3.431 10.561 ( -16.271 -9.394 -2.635) 18.973 10.855 ( 2.508 1.448 -0.634) 2.965 11.071 ( 4.940 2.852 -4.734) 7.413 11.176 ( 0.589 0.340 -4.852) 4.899 11.450 ( -2.498 -1.442 -5.960) 6.621 11.948 ( -5.247 -3.030 9.801) 11.523 12.085 ( -3.869 -2.234 8.287) 9.415 12.180 ( 2.406 1.389 6.654) 7.211 12.378 ( 5.829 3.365 -8.382) 10.750 12.737 ( -4.119 -2.378 -11.198) 12.166 12.949 ( 0.431 0.249 -0.405) 0.642 15.435 ( 1.227 0.709 3.705) 3.967 15.562 ( -1.478 -0.853 1.693) 2.404 18.134 ( -2.117 -1.222 1.876) 3.081 18.232 ( 1.230 0.710 -1.376) 1.977 18.557 ( 4.123 2.380 -4.589) 6.612 18.840 ( 11.188 6.459 -8.180) 15.291 19.715 ( -0.901 -0.520 18.204) 18.234 20.481 ( -13.062 -7.541 5.264) 15.975 ======================= Grid point 149 (24/50) ======================= q-point: ( 0.38 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.534 ( 22.342 12.899 17.036) 30.916 2.674 ( 25.063 14.470 14.503) 32.371 3.478 ( -16.903 -9.759 3.845) 19.893 3.632 ( -8.982 -5.186 3.057) 10.813 3.949 ( -2.309 -1.333 2.471) 3.635 4.051 ( -2.350 -1.357 -0.675) 2.796 4.229 ( -3.147 -1.817 -0.953) 3.756 4.341 ( 1.922 1.110 -5.656) 6.075 4.399 ( -1.352 -0.780 -8.944) 9.079 4.518 ( 16.101 9.296 14.605) 23.643 4.817 ( -2.345 -1.354 -2.755) 3.863 4.921 ( 0.332 0.192 -8.271) 8.280 5.158 ( -0.319 -0.184 -10.233) 10.240 5.287 ( -1.311 -0.757 -5.988) 6.176 5.327 ( 2.996 1.730 1.906) 3.950 5.536 ( 1.215 0.701 -0.109) 1.407 5.633 ( -1.181 -0.682 -0.473) 1.444 5.777 ( 9.822 5.671 -8.919) 14.429 5.978 ( 2.700 1.559 0.065) 3.118 6.052 ( 1.068 0.616 -2.971) 3.216 6.160 ( -1.320 -0.762 -5.053) 5.278 6.458 ( -14.040 -8.106 9.007) 18.546 6.501 ( -5.381 -3.107 4.174) 7.485 6.801 ( 3.590 2.073 7.630) 8.683 6.901 ( 8.765 5.061 -0.189) 10.123 7.062 ( 0.717 0.414 5.970) 6.027 7.186 ( -1.159 -0.669 2.122) 2.509 7.293 ( -6.780 -3.914 -2.438) 8.199 7.517 ( 2.041 1.178 -8.134) 8.468 7.619 ( 1.150 0.664 0.164) 1.338 7.920 ( 3.884 2.243 -7.365) 8.623 7.930 ( 1.040 0.601 2.618) 2.881 8.084 ( -2.818 -1.627 0.012) 3.254 8.136 ( 0.588 0.339 1.415) 1.569 8.323 ( -1.945 -1.123 1.694) 2.814 8.385 ( -3.648 -2.106 -2.808) 5.062 8.420 ( 0.129 0.074 -4.063) 4.066 8.729 ( 4.427 2.556 5.391) 7.429 8.755 ( 0.428 0.247 0.129) 0.510 8.906 ( 2.603 1.503 -1.315) 3.280 9.011 ( 0.877 0.507 -0.512) 1.135 9.013 ( -0.516 -0.298 -3.430) 3.481 9.156 ( -1.060 -0.612 -1.575) 1.994 9.262 ( 0.264 0.152 -3.947) 3.959 9.275 ( 1.249 0.721 -2.321) 2.732 9.340 ( 0.829 0.478 -2.100) 2.307 9.549 ( 4.354 2.514 3.600) 6.184 10.175 ( -15.470 -8.932 -7.839) 19.508 10.936 ( 4.483 2.588 1.686) 5.445 11.154 ( -2.847 -1.644 -0.848) 3.395 11.190 ( 4.638 2.678 -3.797) 6.565 11.407 ( -1.562 -0.902 -1.910) 2.627 11.864 ( -1.415 -0.817 7.587) 7.760 11.983 ( -4.659 -2.690 6.695) 8.588 12.262 ( 4.689 2.707 6.972) 8.827 12.471 ( 1.359 0.785 -6.965) 7.139 12.635 ( -3.855 -2.226 -15.310) 15.944 12.961 ( 0.472 0.273 -3.472) 3.515 15.464 ( 1.218 0.703 3.396) 3.676 15.529 ( -1.339 -0.773 2.320) 2.788 18.097 ( -1.063 -0.613 2.854) 3.106 18.261 ( 1.027 0.593 -2.298) 2.586 18.635 ( 2.476 1.430 -5.418) 6.126 19.064 ( 7.729 4.463 -7.743) 11.816 19.712 ( 0.963 0.556 19.576) 19.607 20.194 ( -11.144 -6.434 5.258) 13.901 ======================= Grid point 150 (25/50) ======================= q-point: (-0.50 0.00 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 97 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.005 ( -0.000 -0.000 18.906) 18.906 3.071 ( 0.000 0.000 2.137) 2.137 3.149 ( 0.000 0.000 19.740) 19.740 3.323 ( 0.000 0.000 -5.896) 5.896 3.924 ( 0.000 0.000 3.181) 3.181 4.010 ( 0.000 0.000 -0.418) 0.418 4.183 ( 0.000 0.000 0.821) 0.821 4.358 ( 0.000 0.000 -7.224) 7.224 4.385 ( 0.000 0.000 -10.748) 10.748 4.741 ( -0.000 -0.000 2.154) 2.154 4.792 ( 0.000 0.000 -3.431) 3.431 4.925 ( 0.000 0.000 -9.160) 9.160 5.182 ( 0.000 0.000 -11.779) 11.779 5.264 ( 0.000 0.000 -6.619) 6.619 5.370 ( 0.000 0.000 2.514) 2.514 5.618 ( 0.000 0.000 -0.804) 0.804 5.685 ( -0.000 -0.000 15.014) 15.014 5.914 ( 0.000 0.000 -8.951) 8.951 5.960 ( 0.000 0.000 -1.033) 1.033 6.058 ( -0.000 -0.000 -3.873) 3.873 6.139 ( 0.000 0.000 12.165) 12.165 6.172 ( -0.000 -0.000 -2.443) 2.443 6.415 ( 0.000 0.000 4.480) 4.480 6.859 ( 0.000 0.000 10.846) 10.846 7.060 ( -0.000 -0.000 -5.209) 5.209 7.115 ( 0.000 0.000 -0.535) 0.535 7.142 ( 0.000 0.000 3.200) 3.200 7.155 ( 0.000 0.000 0.995) 0.995 7.548 ( 0.000 0.000 -8.590) 8.590 7.634 ( 0.000 0.000 1.375) 1.375 7.940 ( 0.000 0.000 5.152) 5.152 7.981 ( 0.000 0.000 -3.048) 3.048 8.043 ( 0.000 0.000 -4.204) 4.204 8.175 ( 0.000 0.000 -1.118) 1.118 8.288 ( 0.000 0.000 4.136) 4.136 8.302 ( 0.000 0.000 1.070) 1.070 8.423 ( 0.000 0.000 -5.598) 5.598 8.764 ( 0.000 0.000 -2.061) 2.061 8.806 ( 0.000 0.000 2.702) 2.702 8.974 ( -0.000 -0.000 -2.041) 2.041 8.979 ( 0.000 0.000 -3.245) 3.245 9.012 ( 0.000 0.000 8.127) 8.127 9.134 ( 0.000 0.000 -5.831) 5.831 9.269 ( 0.000 0.000 -7.613) 7.613 9.289 ( 0.000 0.000 -3.178) 3.178 9.348 ( 0.000 0.000 -2.250) 2.250 9.624 ( 0.000 0.000 10.983) 10.983 9.958 ( -0.000 -0.000 -16.238) 16.238 11.052 ( -0.000 -0.000 0.384) 0.384 11.055 ( 0.000 0.000 3.925) 3.925 11.254 ( 0.000 0.000 -4.441) 4.441 11.382 ( 0.000 0.000 0.994) 0.994 11.883 ( 0.000 0.000 4.810) 4.810 11.893 ( -0.000 -0.000 7.185) 7.185 12.359 ( 0.000 0.000 13.348) 13.348 12.436 ( 0.000 0.000 -8.070) 8.070 12.600 ( 0.000 0.000 -20.944) 20.944 12.967 ( 0.000 0.000 -5.441) 5.441 15.484 ( 0.000 0.000 3.623) 3.623 15.508 ( 0.000 0.000 2.370) 2.370 18.085 ( 0.000 0.000 3.213) 3.213 18.273 ( 0.000 0.000 -2.675) 2.675 18.664 ( 0.000 0.000 -5.717) 5.717 19.161 ( 0.000 0.000 -7.693) 7.693 19.742 ( 0.000 0.000 22.115) 22.115 20.037 ( -0.000 -0.000 3.382) 3.382 ======================= Grid point 156 (26/50) ======================= q-point: ( 0.12 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.917 ( 11.670 20.213 25.416) 34.507 1.953 ( 12.486 21.627 24.053) 34.673 3.291 ( 16.317 28.263 38.870) 50.753 3.916 ( -3.848 -6.664 -5.199) 9.287 3.989 ( -2.046 -3.543 -7.867) 8.868 4.099 ( -2.853 -4.942 2.802) 6.358 4.147 ( -1.271 -2.201 -8.445) 8.819 4.358 ( 1.799 3.115 -4.690) 5.911 4.426 ( -2.860 -4.953 -0.768) 5.771 4.484 ( -0.072 -0.125 -4.484) 4.487 4.856 ( -4.383 -7.592 -3.698) 9.515 5.080 ( -3.532 -6.118 -0.831) 7.113 5.163 ( 0.752 1.303 -1.295) 1.985 5.341 ( -2.585 -4.477 -7.383) 9.013 5.347 ( -1.897 -3.286 -4.343) 5.767 5.465 ( 5.103 8.838 -6.843) 12.287 5.642 ( -2.294 -3.974 -3.073) 5.522 5.705 ( -0.890 -1.541 0.678) 1.904 5.826 ( 0.032 0.055 -0.994) 0.996 6.037 ( 2.106 3.648 -1.473) 4.463 6.117 ( 4.295 7.439 -5.572) 10.239 6.402 ( 0.693 1.200 1.672) 2.172 6.562 ( 5.964 10.330 3.131) 12.332 6.699 ( -0.478 -0.829 2.567) 2.739 6.867 ( -0.473 -0.819 3.906) 4.019 6.918 ( 4.152 7.192 1.723) 8.481 7.382 ( -5.761 -9.978 7.945) 13.995 7.450 ( -1.142 -1.978 -8.532) 8.833 7.509 ( 0.131 0.228 -4.516) 4.524 7.647 ( 1.728 2.993 -11.562) 12.068 7.823 ( -3.668 -6.353 1.531) 7.494 7.859 ( 2.263 3.919 -3.969) 6.020 8.129 ( 0.248 0.430 -1.410) 1.495 8.166 ( -1.661 -2.877 1.089) 3.496 8.298 ( 1.066 1.846 0.439) 2.176 8.397 ( 0.828 1.433 -0.480) 1.723 8.422 ( 3.338 5.781 -3.966) 7.765 8.675 ( -3.444 -5.966 7.340) 10.066 8.861 ( -0.691 -1.197 0.120) 1.387 8.871 ( 0.886 1.534 -1.080) 2.075 8.944 ( 0.272 0.471 0.157) 0.566 9.052 ( 0.236 0.409 -1.983) 2.038 9.083 ( 2.091 3.623 -2.211) 4.731 9.170 ( 0.450 0.780 -1.918) 2.118 9.259 ( 2.172 3.762 0.080) 4.345 9.299 ( 1.489 2.580 -2.214) 3.711 9.482 ( -0.693 -1.201 4.725) 4.925 10.639 ( -8.508 -14.737 -0.919) 17.041 10.875 ( 1.627 2.819 -2.980) 4.413 11.013 ( 1.072 1.857 -4.193) 4.710 11.184 ( 1.302 2.255 -5.680) 6.248 11.468 ( -1.686 -2.920 -7.102) 7.861 12.001 ( -2.966 -5.137 9.957) 11.589 12.050 ( -1.924 -3.332 9.278) 10.044 12.240 ( 1.440 2.495 10.686) 11.068 12.309 ( 3.219 5.575 -11.338) 13.038 12.768 ( -1.685 -2.919 -11.756) 12.230 12.937 ( -0.412 -0.714 0.367) 0.902 15.428 ( 0.626 1.085 3.900) 4.096 15.571 ( -0.836 -1.448 1.520) 2.259 18.134 ( -1.910 -3.308 1.987) 4.306 18.242 ( 1.339 2.319 -1.358) 3.003 18.532 ( 2.429 4.208 -4.766) 6.806 18.769 ( 6.836 11.840 -7.869) 15.775 19.721 ( -0.630 -1.092 17.979) 18.023 20.559 ( -7.629 -13.215 4.936) 16.038 ======================= Grid point 157 (27/50) ======================= q-point: ( 0.25 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.372 ( 15.986 21.151 18.474) 32.314 2.453 ( 19.652 20.470 16.344) 32.747 3.670 ( -5.406 0.031 1.160) 5.529 3.730 ( -8.241 1.106 5.073) 9.740 3.948 ( 0.622 -4.326 4.976) 6.623 4.057 ( -0.969 -1.163 -0.370) 1.558 4.134 ( 6.768 -3.364 2.078) 7.838 4.292 ( -1.578 -8.072 2.510) 8.599 4.386 ( 0.733 3.612 -0.838) 3.780 4.516 ( 0.657 7.630 -2.952) 8.207 4.778 ( 1.466 -4.867 -6.957) 8.616 4.946 ( -4.639 -2.567 -2.739) 5.968 5.168 ( -1.090 -1.879 -6.183) 6.554 5.265 ( -0.136 -4.241 -8.140) 9.180 5.346 ( 2.113 7.061 -2.210) 7.695 5.567 ( -3.628 -0.108 -1.335) 3.868 5.661 ( -1.418 0.269 -1.079) 1.802 5.690 ( 7.426 7.446 -6.548) 12.387 5.867 ( 5.608 -1.671 -2.142) 6.232 6.071 ( -0.073 0.884 -1.927) 2.122 6.219 ( -1.882 5.745 -5.034) 7.867 6.458 ( 5.492 -4.346 3.442) 7.803 6.616 ( -6.492 3.202 2.818) 7.768 6.718 ( -1.076 -4.688 5.188) 7.075 6.855 ( 3.849 0.860 3.260) 5.117 7.071 ( 2.384 5.689 2.739) 6.749 7.191 ( -3.248 -4.721 9.387) 10.998 7.389 ( -4.622 -2.707 -0.452) 5.375 7.490 ( 0.663 -1.566 -4.221) 4.551 7.634 ( -2.992 1.337 -3.282) 4.638 7.832 ( 4.843 2.291 -6.973) 8.793 7.955 ( 2.837 2.527 -3.862) 5.417 8.070 ( -3.201 -2.400 1.418) 4.245 8.141 ( 0.952 -1.659 0.265) 1.931 8.293 ( -0.193 -2.227 -0.777) 2.366 8.387 ( -0.654 -2.821 -0.481) 2.936 8.535 ( -1.206 8.373 -4.991) 9.821 8.658 ( 4.467 0.869 4.355) 6.299 8.805 ( -4.574 1.643 1.989) 5.252 8.895 ( 0.975 -0.008 -0.339) 1.032 8.971 ( 2.086 0.275 -2.307) 3.122 9.051 ( -1.441 2.271 -3.048) 4.065 9.122 ( 1.960 -2.095 -2.480) 3.792 9.225 ( 3.498 0.552 -1.147) 3.722 9.290 ( -0.963 0.736 -0.077) 1.214 9.355 ( 0.749 3.252 -2.956) 4.458 9.491 ( 2.787 0.272 0.889) 2.938 10.276 ( -12.528 -17.870 -3.150) 22.051 10.924 ( 1.180 3.416 -0.900) 3.725 11.097 ( 4.144 1.728 -1.977) 4.906 11.225 ( 0.146 3.386 -2.824) 4.412 11.423 ( -1.410 -1.309 -3.274) 3.798 11.897 ( -3.375 -2.087 8.745) 9.603 12.000 ( -0.931 -3.402 7.990) 8.734 12.262 ( -0.568 3.379 9.183) 9.801 12.429 ( 4.509 2.532 -12.921) 13.918 12.692 ( -4.155 -1.916 -13.748) 14.489 12.925 ( 1.108 -2.674 -1.175) 3.124 15.453 ( 0.964 1.010 3.446) 3.718 15.539 ( -1.076 -1.354 2.182) 2.784 18.077 ( -0.612 -3.476 3.685) 5.102 18.296 ( 0.424 4.902 -2.883) 5.703 18.605 ( 2.294 1.740 -5.999) 6.655 19.007 ( 7.426 9.987 -7.379) 14.468 19.706 ( -0.009 -0.244 18.347) 18.349 20.275 ( -9.478 -12.588 6.211) 16.937 ======================= Grid point 158 (28/50) ======================= q-point: ( 0.38 0.12 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.854 ( 16.107 17.804 13.293) 27.443 2.985 ( 18.728 15.003 11.322) 26.533 3.352 ( -19.916 -1.599 5.725) 20.785 3.514 ( -17.256 -5.605 0.994) 18.171 3.918 ( 0.576 -2.310 3.066) 3.882 3.985 ( 0.101 -5.342 -0.503) 5.367 4.157 ( 2.276 -4.062 0.252) 4.662 4.221 ( 1.784 -8.802 -2.680) 9.372 4.484 ( -0.171 5.897 -7.610) 9.629 4.643 ( 3.517 0.131 1.997) 4.047 4.804 ( 4.181 0.213 -5.070) 6.575 4.875 ( 0.113 -4.809 -6.710) 8.256 5.174 ( 1.060 2.314 -11.007) 11.298 5.258 ( 1.049 -0.639 -7.540) 7.639 5.452 ( -3.026 8.113 1.092) 8.728 5.598 ( 4.559 4.181 6.944) 9.300 5.651 ( 3.002 4.686 3.259) 6.449 5.865 ( 7.321 -0.513 -4.647) 8.686 5.931 ( 0.968 -2.778 -4.686) 5.533 6.100 ( 2.808 3.672 -2.572) 5.290 6.179 ( -7.324 1.667 -0.856) 7.560 6.289 ( -15.120 -4.914 8.889) 18.215 6.504 ( -6.907 2.516 3.845) 8.296 6.691 ( 7.310 -8.074 5.773) 12.327 6.974 ( 7.630 -2.653 1.146) 8.159 7.081 ( 0.100 -0.597 3.885) 3.932 7.194 ( -0.349 0.924 1.525) 1.817 7.279 ( -6.041 2.533 -0.545) 6.574 7.487 ( 5.154 -10.057 3.256) 11.760 7.634 ( -2.934 7.645 -6.051) 10.182 7.943 ( 2.896 3.002 -1.596) 4.466 7.980 ( -0.788 1.538 -0.902) 1.950 8.024 ( -0.233 -1.619 -2.169) 2.717 8.164 ( 2.001 1.376 -0.750) 2.542 8.242 ( -2.410 -3.111 0.589) 3.979 8.379 ( 2.772 -2.788 -4.118) 5.693 8.526 ( -8.502 9.745 -1.856) 13.065 8.764 ( 2.746 1.701 -1.649) 3.627 8.773 ( 0.877 0.265 3.483) 3.602 8.924 ( 3.139 -1.647 0.155) 3.548 9.002 ( -0.364 1.622 -2.619) 3.102 9.035 ( -2.084 1.102 1.692) 2.902 9.127 ( 0.634 -1.091 -4.974) 5.132 9.245 ( -0.267 -0.932 -3.342) 3.480 9.315 ( 2.606 2.116 -1.785) 3.802 9.367 ( -2.394 1.751 -3.814) 4.831 9.572 ( 5.469 -0.077 4.234) 6.917 9.925 ( -6.208 -15.092 -9.806) 19.039 10.988 ( 3.566 0.060 0.550) 3.609 11.124 ( -3.000 2.384 2.163) 4.400 11.276 ( 1.104 4.011 -2.021) 4.625 11.383 ( -1.354 -1.702 0.226) 2.187 11.871 ( 0.683 1.363 6.558) 6.733 11.936 ( -3.528 -1.205 6.914) 7.855 12.310 ( 3.397 -0.226 11.418) 11.915 12.487 ( -1.307 2.812 -10.379) 10.832 12.610 ( -2.517 -0.626 -19.309) 19.483 12.922 ( 2.333 -4.032 -4.853) 6.727 15.477 ( 0.837 0.532 3.464) 3.603 15.511 ( -0.750 -0.928 2.633) 2.890 18.046 ( 0.971 -3.238 4.718) 5.803 18.340 ( -2.074 6.125 -4.107) 7.661 18.642 ( 1.669 -1.049 -6.439) 6.734 19.192 ( 1.894 8.441 -7.550) 11.482 19.727 ( 1.942 0.776 20.256) 20.364 20.020 ( -4.594 -10.707 5.832) 13.029 ======================= Grid point 165 (29/50) ======================= q-point: ( 0.25 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.819 ( 12.801 22.172 11.945) 28.252 2.879 ( 12.257 21.230 11.705) 27.165 3.613 ( -3.425 -5.932 -5.095) 8.538 3.653 ( -4.423 -7.661 4.916) 10.121 3.863 ( -2.543 -4.405 3.121) 5.968 3.902 ( -5.085 -8.807 2.946) 10.587 4.129 ( -1.438 -2.491 2.104) 3.564 4.134 ( -2.918 -5.054 2.551) 6.369 4.497 ( 3.661 6.341 -2.734) 7.815 4.678 ( 2.690 4.659 -1.795) 5.672 4.710 ( -0.983 -1.702 -8.474) 8.699 4.852 ( -3.392 -5.876 -4.678) 8.241 5.180 ( 2.417 4.186 -6.536) 8.129 5.236 ( 0.572 0.991 -11.000) 11.059 5.545 ( 5.009 8.675 2.335) 10.286 5.596 ( 2.569 4.450 3.755) 6.364 5.682 ( 1.663 2.881 4.258) 5.403 5.719 ( -0.294 -0.508 -4.921) 4.956 5.907 ( -0.436 -0.755 -5.243) 5.316 6.087 ( 2.717 4.706 -3.200) 6.306 6.295 ( -0.342 -0.592 -2.640) 2.727 6.405 ( -0.266 -0.460 5.789) 5.814 6.582 ( -4.330 -7.500 6.990) 11.130 6.634 ( -2.078 -3.599 0.596) 4.199 6.834 ( 0.791 1.370 2.623) 3.063 7.105 ( -4.916 -8.515 8.408) 12.937 7.138 ( 0.220 0.381 7.116) 7.129 7.327 ( 0.298 0.517 0.635) 0.871 7.418 ( -2.281 -3.951 -1.400) 4.772 7.707 ( 3.054 5.289 -4.082) 7.346 7.932 ( 3.818 6.613 -6.334) 9.921 7.982 ( 0.074 0.127 -0.920) 0.932 8.074 ( 0.609 1.054 0.341) 1.264 8.126 ( 0.518 0.897 -3.157) 3.323 8.262 ( -0.886 -1.535 -2.766) 3.286 8.312 ( -2.122 -3.676 0.730) 4.307 8.668 ( 2.378 4.119 -3.803) 6.089 8.728 ( 2.976 5.155 -0.577) 5.981 8.827 ( -0.336 -0.582 0.169) 0.693 8.839 ( -1.565 -2.711 1.390) 3.426 9.018 ( 1.891 3.276 -2.540) 4.556 9.091 ( -0.137 -0.238 -3.800) 3.810 9.091 ( 0.665 1.152 -3.351) 3.605 9.260 ( 1.416 2.453 2.429) 3.732 9.268 ( -1.134 -1.965 0.392) 2.302 9.417 ( 1.417 2.454 -5.037) 5.779 9.497 ( 0.465 0.805 -2.658) 2.816 9.903 ( -10.491 -18.170 -4.104) 21.379 10.954 ( 0.158 0.274 0.069) 0.324 11.171 ( 2.506 4.341 1.433) 5.213 11.281 ( 1.304 2.258 0.240) 2.619 11.390 ( -1.258 -2.179 -0.669) 2.603 11.876 ( 0.305 0.529 7.476) 7.501 11.965 ( -0.601 -1.042 7.719) 7.812 12.273 ( -0.716 -1.240 11.749) 11.836 12.506 ( 2.704 4.684 -17.034) 17.872 12.656 ( -1.234 -2.137 -17.343) 17.517 12.858 ( -1.946 -3.370 -2.703) 4.738 15.472 ( 0.492 0.852 3.421) 3.560 15.513 ( -0.698 -1.209 2.782) 3.112 18.019 ( -1.201 -2.081 5.846) 6.320 18.402 ( 2.973 5.150 -5.042) 7.797 18.612 ( -0.516 -0.894 -7.223) 7.296 19.227 ( 6.607 11.445 -7.631) 15.260 19.708 ( 0.324 0.561 18.272) 18.283 20.003 ( -8.050 -13.943 8.573) 18.241 ======================= Grid point 166 (30/50) ======================= q-point: ( 0.38 0.25 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.132 ( -3.907 6.767 11.059) 13.541 3.173 ( -1.793 3.105 3.710) 5.160 3.452 ( -5.174 8.961 13.755) 17.213 3.518 ( -5.306 9.190 -7.591) 13.047 3.791 ( 5.846 -10.125 5.113) 12.761 3.829 ( 6.050 -10.478 1.000) 12.140 4.088 ( 1.244 -2.155 0.673) 2.578 4.093 ( 1.442 -2.498 3.282) 4.369 4.607 ( -3.150 5.455 -6.554) 9.090 4.631 ( -0.734 1.271 -2.065) 2.533 4.755 ( 2.378 -4.118 -10.265) 11.313 4.757 ( 3.427 -5.936 -4.117) 7.996 5.238 ( -1.597 2.766 -12.320) 12.727 5.263 ( -0.163 0.283 -10.689) 10.694 5.607 ( -4.662 8.075 -0.101) 9.325 5.625 ( -0.273 0.474 1.097) 1.226 5.774 ( 3.187 -5.520 -3.629) 7.334 5.789 ( 0.436 -0.755 5.945) 6.009 5.863 ( -0.164 0.285 10.198) 10.204 6.205 ( -1.800 3.117 -4.159) 5.500 6.218 ( -2.049 3.550 3.436) 5.348 6.345 ( -5.328 9.229 4.266) 11.479 6.543 ( 3.342 -5.789 2.854) 7.268 6.558 ( -0.501 0.868 1.364) 1.693 6.883 ( 2.820 -4.884 3.871) 6.840 6.949 ( 5.876 -10.178 8.382) 14.436 7.163 ( 0.466 -0.807 2.943) 3.087 7.344 ( -1.157 2.005 0.349) 2.341 7.365 ( 0.816 -1.413 0.879) 1.853 7.776 ( -2.279 3.947 -4.439) 6.362 7.977 ( 0.121 -0.210 1.654) 1.672 8.042 ( -2.007 3.477 -2.246) 4.600 8.063 ( -3.673 6.362 -5.356) 9.091 8.159 ( 1.630 -2.823 -1.382) 3.541 8.207 ( -0.296 0.512 -0.488) 0.767 8.287 ( 3.509 -6.077 -3.731) 7.948 8.715 ( -4.249 7.359 -4.032) 9.406 8.764 ( -0.082 0.142 3.676) 3.679 8.796 ( -0.460 0.797 -3.660) 3.773 8.849 ( 2.796 -4.843 -1.265) 5.733 9.060 ( -1.738 3.010 -3.978) 5.283 9.082 ( -1.865 3.230 0.150) 3.732 9.114 ( 0.444 -0.770 -5.746) 5.814 9.235 ( -0.387 0.671 1.021) 1.281 9.306 ( 1.891 -3.276 4.547) 5.915 9.435 ( -3.021 5.233 -6.716) 9.034 9.555 ( 1.374 -2.380 0.273) 2.762 9.643 ( 5.917 -10.249 -9.027) 14.884 10.956 ( 0.855 -1.481 1.393) 2.206 11.217 ( -2.619 4.536 3.357) 6.221 11.330 ( -0.359 0.622 -0.474) 0.860 11.339 ( 1.028 -1.781 1.720) 2.682 11.906 ( -0.915 1.585 6.989) 7.225 11.937 ( -0.361 0.625 7.769) 7.803 12.258 ( 1.637 -2.836 11.639) 12.091 12.586 ( -2.614 4.527 -15.759) 16.603 12.604 ( -0.345 0.597 -20.596) 20.607 12.819 ( 2.946 -5.103 -3.955) 7.097 15.485 ( -0.125 0.217 3.461) 3.470 15.496 ( 0.270 -0.467 3.072) 3.119 17.998 ( 0.759 -1.315 6.708) 6.878 18.467 ( -3.337 5.780 -6.288) 9.170 18.592 ( 2.113 -3.659 -7.254) 8.395 19.380 ( -5.048 8.743 -11.501) 15.303 19.736 ( 0.252 -0.436 20.036) 20.043 19.801 ( 5.123 -8.874 11.431) 15.351 ======================= Grid point 219 (31/50) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.116 ( 0.000 0.000 32.246) 32.246 2.116 ( 0.000 -0.000 32.246) 32.246 3.707 ( 0.000 0.000 56.941) 56.941 3.709 ( -0.000 0.000 -22.666) 22.666 3.709 ( 0.000 0.000 -22.666) 22.666 4.064 ( 0.000 -0.000 -2.772) 2.772 4.064 ( 0.000 -0.000 -2.772) 2.772 4.360 ( 0.000 0.000 -6.854) 6.854 4.360 ( 0.000 0.000 -6.854) 6.854 4.427 ( -0.000 0.000 6.478) 6.478 4.908 ( -0.000 0.000 -9.093) 9.093 5.225 ( 0.000 -0.000 1.496) 1.496 5.225 ( -0.000 0.000 1.496) 1.496 5.376 ( 0.000 -0.000 -1.458) 1.458 5.376 ( 0.000 -0.000 -1.458) 1.458 5.466 ( -0.000 0.000 -2.808) 2.808 5.694 ( 0.000 -0.000 -7.419) 7.419 5.772 ( 0.000 0.000 2.377) 2.377 5.772 ( 0.000 -0.000 2.377) 2.377 5.883 ( 0.000 0.000 -1.558) 1.558 5.883 ( 0.000 0.000 -1.558) 1.558 6.172 ( 0.000 0.000 -17.352) 17.352 6.438 ( 0.000 -0.000 13.779) 13.779 6.804 ( 0.000 -0.000 3.556) 3.556 6.804 ( -0.000 0.000 3.556) 3.556 6.902 ( 0.000 0.000 -1.014) 1.014 7.226 ( 0.000 -0.000 -16.276) 16.276 7.228 ( 0.000 0.000 -11.375) 11.375 7.273 ( -0.000 0.000 -11.541) 11.541 7.273 ( 0.000 -0.000 -11.541) 11.541 8.127 ( -0.000 0.000 17.552) 17.552 8.147 ( 0.000 0.000 1.170) 1.170 8.147 ( -0.000 -0.000 1.170) 1.170 8.149 ( 0.000 0.000 1.171) 1.171 8.149 ( 0.000 -0.000 1.171) 1.171 8.422 ( 0.000 -0.000 6.312) 6.312 8.422 ( 0.000 0.000 6.312) 6.312 8.854 ( 0.000 -0.000 -4.939) 4.939 8.854 ( -0.000 -0.000 -4.939) 4.939 8.910 ( 0.000 -0.000 4.983) 4.983 8.923 ( -0.000 0.000 -6.252) 6.252 8.967 ( 0.000 0.000 1.717) 1.717 8.967 ( 0.000 0.000 1.717) 1.717 9.104 ( 0.000 -0.000 -2.923) 2.923 9.104 ( 0.000 0.000 -2.923) 2.923 9.187 ( -0.000 0.000 -3.662) 3.662 9.828 ( 0.000 -0.000 18.467) 18.467 10.764 ( -0.000 -0.000 -0.629) 0.629 10.764 ( 0.000 -0.000 -0.629) 0.629 10.991 ( 0.000 0.000 -7.127) 7.127 10.991 ( 0.000 0.000 -7.127) 7.127 11.147 ( -0.000 -0.000 -23.865) 23.865 12.316 ( 0.000 -0.000 7.809) 7.809 12.316 ( 0.000 0.000 7.809) 7.809 12.342 ( 0.000 -0.000 7.652) 7.652 12.342 ( 0.000 0.000 7.652) 7.652 12.675 ( 0.000 -0.000 -5.655) 5.655 12.820 ( 0.000 -0.000 -6.889) 6.889 15.502 ( 0.000 -0.000 4.242) 4.242 15.615 ( 0.000 0.000 0.163) 0.163 18.235 ( -0.000 -0.000 0.382) 0.382 18.235 ( 0.000 -0.000 0.382) 0.382 18.342 ( 0.000 -0.000 -2.907) 2.907 18.342 ( 0.000 -0.000 -2.907) 2.907 20.117 ( 0.000 0.000 18.661) 18.661 20.844 ( 0.000 -0.000 -4.950) 4.950 ======================= Grid point 220 (32/50) ======================= q-point: ( 0.12 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.223 ( 8.960 5.173 29.861) 31.603 2.237 ( 10.123 5.845 30.011) 32.207 3.708 ( -0.263 -0.152 -20.138) 20.141 3.726 ( 1.429 0.825 -13.304) 13.406 3.834 ( 9.115 5.263 34.356) 35.932 4.031 ( -2.556 -1.476 -2.476) 3.853 4.141 ( 7.033 4.061 6.866) 10.634 4.335 ( -1.917 -1.107 -3.631) 4.252 4.366 ( 0.436 0.252 -6.836) 6.854 4.427 ( -0.454 -0.262 3.929) 3.963 4.944 ( 0.916 0.529 -8.760) 8.824 5.079 ( -9.700 -5.600 2.163) 11.407 5.183 ( -1.479 -0.854 1.040) 1.999 5.299 ( -8.516 -4.917 -5.388) 11.213 5.357 ( -0.451 -0.261 -1.647) 1.727 5.375 ( -5.124 -2.958 -3.014) 6.640 5.645 ( -3.604 -2.081 -4.407) 6.061 5.740 ( -2.256 -1.302 2.559) 3.651 5.834 ( 3.397 1.961 1.311) 4.136 5.912 ( 1.939 1.119 -2.271) 3.189 5.939 ( 4.443 2.565 -3.327) 6.115 6.256 ( 7.338 4.236 -12.095) 14.768 6.542 ( 7.556 4.362 11.558) 14.481 6.776 ( -1.779 -1.027 3.004) 3.639 6.858 ( 3.190 1.842 2.953) 4.721 6.904 ( 2.265 1.308 0.777) 2.729 7.249 ( 2.148 1.240 -15.839) 16.032 7.265 ( 0.310 0.179 -10.856) 10.862 7.294 ( 3.487 2.013 -10.205) 10.970 7.373 ( 5.722 3.303 -12.322) 13.981 7.993 ( -7.059 -4.076 10.793) 13.525 8.041 ( -5.262 -3.038 3.194) 6.865 8.140 ( -0.062 -0.036 5.322) 5.323 8.180 ( 0.016 0.010 -0.689) 0.689 8.249 ( 3.810 2.200 2.039) 4.849 8.415 ( -0.671 -0.388 5.587) 5.641 8.425 ( 0.195 0.113 4.224) 4.230 8.823 ( -3.821 -2.206 -1.642) 4.708 8.837 ( -1.286 -0.743 -3.074) 3.414 8.902 ( -0.767 -0.443 2.106) 2.285 8.911 ( 3.504 2.023 -4.133) 5.784 8.956 ( -0.516 -0.298 0.672) 0.899 9.035 ( 1.234 0.713 -1.394) 1.994 9.131 ( 3.188 1.840 -3.250) 4.910 9.146 ( 2.813 1.624 -1.822) 3.724 9.210 ( 1.811 1.046 -3.216) 3.836 9.766 ( -4.887 -2.822 17.512) 18.399 10.769 ( -2.921 -1.687 -1.448) 3.671 10.787 ( 2.083 1.203 -0.088) 2.407 10.906 ( -2.914 -1.683 -8.820) 9.440 11.015 ( 2.053 1.185 -6.733) 7.138 11.202 ( 3.084 1.781 -18.388) 18.730 12.211 ( -6.071 -3.505 3.283) 7.741 12.258 ( -4.485 -2.589 8.325) 9.804 12.316 ( -2.580 -1.490 6.803) 7.427 12.342 ( -0.305 -0.176 3.337) 3.356 12.666 ( -0.713 -0.412 -2.425) 2.561 12.890 ( 4.088 2.360 -3.562) 5.913 15.500 ( -0.010 -0.006 4.070) 4.070 15.607 ( -0.648 -0.374 0.345) 0.824 18.211 ( -1.460 -0.843 1.464) 2.233 18.225 ( 0.067 0.039 1.326) 1.328 18.384 ( 2.989 1.726 -3.927) 5.228 18.449 ( 7.794 4.500 -5.861) 10.740 20.101 ( -1.285 -0.742 18.271) 18.331 20.760 ( -6.919 -3.995 -2.789) 8.462 ======================= Grid point 221 (33/50) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.503 ( 14.673 8.472 24.049) 29.419 2.555 ( 16.805 9.702 24.172) 30.998 3.683 ( -2.467 -1.425 -11.468) 11.816 3.768 ( 1.820 1.051 -6.759) 7.078 3.966 ( -2.728 -1.575 -3.181) 4.477 4.003 ( 4.093 2.363 3.675) 5.987 4.276 ( -3.121 -1.802 -0.479) 3.635 4.306 ( -0.415 -0.239 3.751) 3.782 4.386 ( -3.198 -1.846 1.392) 3.946 4.432 ( 9.363 5.405 8.464) 13.730 4.867 ( -5.816 -3.358 -4.005) 7.820 4.893 ( -4.595 -2.653 2.761) 5.982 5.069 ( -8.842 -5.105 -8.101) 13.033 5.241 ( 4.735 2.734 -2.267) 5.919 5.257 ( -4.402 -2.542 -3.440) 6.138 5.418 ( 6.543 3.777 -4.235) 8.661 5.558 ( -2.585 -1.493 -0.340) 3.005 5.686 ( -2.323 -1.341 2.493) 3.662 5.923 ( 4.424 2.554 2.442) 5.662 5.952 ( 1.309 0.756 -3.886) 4.169 6.030 ( 2.806 1.620 -5.699) 6.556 6.479 ( 10.531 6.080 -3.498) 12.653 6.671 ( -0.096 -0.055 5.632) 5.633 6.774 ( 3.927 2.267 3.384) 5.658 6.904 ( 1.154 0.667 3.905) 4.126 7.012 ( 5.189 2.996 0.289) 5.999 7.272 ( 0.387 0.223 -8.662) 8.673 7.317 ( 2.084 1.203 -10.515) 10.787 7.347 ( 0.413 0.239 -7.020) 7.036 7.457 ( 2.384 1.377 -7.955) 8.418 7.838 ( -5.404 -3.120 7.516) 9.768 7.958 ( -1.107 -0.639 3.354) 3.590 8.127 ( -1.485 -0.857 1.182) 2.082 8.167 ( -0.800 -0.462 -1.641) 1.883 8.311 ( 1.345 0.776 0.218) 1.568 8.399 ( -0.567 -0.327 4.305) 4.354 8.430 ( 0.106 0.061 2.014) 2.018 8.770 ( -0.188 -0.108 0.159) 0.269 8.803 ( -1.553 -0.896 -0.594) 1.889 8.878 ( -0.966 -0.558 -0.368) 1.175 8.952 ( 0.079 0.046 -1.067) 1.071 8.973 ( 0.452 0.261 0.792) 0.949 9.043 ( 0.994 0.574 -5.089) 5.217 9.201 ( 1.701 0.982 -1.891) 2.726 9.227 ( 4.024 2.323 -3.401) 5.758 9.258 ( 1.983 1.145 -2.784) 3.604 9.643 ( -4.619 -2.667 13.861) 14.852 10.512 ( -16.270 -9.394 -4.291) 19.271 10.859 ( 4.085 2.358 1.104) 4.845 10.978 ( 6.051 3.493 -4.206) 8.155 11.074 ( 2.710 1.565 -5.378) 6.222 11.264 ( 2.381 1.375 -11.972) 12.284 12.125 ( -0.957 -0.552 -4.462) 4.597 12.131 ( -5.932 -3.425 8.440) 10.870 12.226 ( -5.025 -2.901 5.662) 8.108 12.328 ( -0.982 -0.567 -5.403) 5.520 12.644 ( -1.126 -0.650 4.301) 4.493 12.951 ( 0.936 0.540 -0.762) 1.322 15.507 ( 0.619 0.357 3.459) 3.532 15.589 ( -0.905 -0.522 0.863) 1.355 18.183 ( -0.939 -0.542 3.137) 3.319 18.242 ( 1.178 0.680 2.333) 2.701 18.457 ( 3.087 1.782 -5.456) 6.518 18.653 ( 9.168 5.293 -10.239) 14.727 20.068 ( -1.263 -0.729 17.178) 17.240 20.556 ( -10.138 -5.853 1.637) 11.820 ======================= Grid point 222 (34/50) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.865 ( 15.935 9.200 16.254) 24.551 2.976 ( 18.880 10.901 16.346) 27.249 3.563 ( -8.283 -4.782 3.105) 10.055 3.756 ( -5.205 -3.005 7.365) 9.506 3.922 ( -0.873 -0.504 -5.097) 5.196 4.020 ( -1.139 -0.657 -2.589) 2.904 4.208 ( -2.279 -1.316 -0.421) 2.665 4.214 ( -4.332 -2.501 -5.256) 7.256 4.298 ( -3.807 -2.198 -0.126) 4.397 4.594 ( 4.353 2.513 -7.045) 8.654 4.752 ( -3.623 -2.092 -4.649) 6.254 4.799 ( -4.852 -2.802 -7.418) 9.296 4.989 ( 0.086 0.050 -2.807) 2.809 5.178 ( -3.724 -2.150 -5.817) 7.234 5.357 ( 5.170 2.985 0.944) 6.044 5.605 ( 5.164 2.981 -5.356) 8.015 5.643 ( 1.527 0.882 -0.658) 1.883 5.665 ( 13.467 7.775 12.419) 19.900 5.962 ( -0.568 -0.328 -6.145) 6.180 6.016 ( 2.079 1.200 2.457) 3.436 6.081 ( 3.351 1.935 -0.439) 3.894 6.591 ( -4.734 -2.733 5.158) 7.516 6.614 ( -3.086 -1.782 6.003) 6.981 6.881 ( 4.059 2.343 -1.976) 5.086 6.930 ( 3.286 1.897 5.496) 6.678 7.107 ( 2.358 1.361 -1.197) 2.974 7.233 ( -3.741 -2.160 -3.081) 5.306 7.273 ( -3.543 -2.046 4.460) 6.052 7.366 ( 1.667 0.963 -6.858) 7.124 7.545 ( 3.661 2.114 -7.646) 8.737 7.792 ( 1.927 1.112 -2.994) 3.730 7.988 ( 2.919 1.685 3.069) 4.558 8.055 ( -4.801 -2.772 -3.052) 6.329 8.153 ( -0.366 -0.212 -0.630) 0.759 8.322 ( 0.144 0.083 -1.707) 1.715 8.382 ( -1.182 -0.683 3.748) 3.989 8.419 ( -0.982 -0.567 4.254) 4.403 8.771 ( -1.073 -0.620 0.802) 1.476 8.819 ( 3.884 2.242 0.617) 4.527 8.874 ( 0.619 0.358 -3.055) 3.138 8.953 ( -0.100 -0.058 -1.617) 1.621 8.966 ( -0.005 -0.003 0.128) 0.129 9.060 ( -0.329 -0.190 -6.568) 6.579 9.225 ( 0.517 0.298 -2.439) 2.511 9.273 ( -0.303 -0.175 -0.016) 0.351 9.288 ( 0.545 0.315 -3.060) 3.124 9.612 ( 2.758 1.592 6.083) 6.866 10.110 ( -17.080 -9.861 -1.155) 19.757 10.968 ( 5.093 2.941 1.748) 6.135 11.114 ( 4.964 2.866 -3.557) 6.746 11.118 ( 0.526 0.304 -2.663) 2.731 11.310 ( 1.499 0.865 -7.404) 7.604 12.016 ( -3.364 -1.942 7.381) 8.341 12.102 ( -5.223 -3.016 4.956) 7.806 12.152 ( 2.723 1.572 -9.999) 10.482 12.292 ( -2.194 -1.267 -12.027) 12.290 12.622 ( -0.595 -0.344 9.515) 9.539 12.942 ( -1.240 -0.716 -0.314) 1.465 15.526 ( 0.962 0.555 2.802) 3.015 15.568 ( -0.860 -0.497 1.545) 1.837 18.168 ( -0.383 -0.221 4.377) 4.399 18.269 ( 0.976 0.563 3.106) 3.304 18.516 ( 1.893 1.093 -6.561) 6.916 18.840 ( 6.437 3.717 -13.635) 15.529 20.060 ( 0.956 0.552 15.519) 15.559 20.324 ( -9.364 -5.406 6.241) 12.484 ======================= Grid point 223 (35/50) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 97 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.136 ( 0.000 0.000 5.039) 5.039 3.308 ( 0.000 0.000 4.720) 4.720 3.380 ( 0.000 0.000 17.372) 17.372 3.568 ( -0.000 -0.000 22.171) 22.171 3.916 ( 0.000 0.000 -5.270) 5.270 4.020 ( 0.000 0.000 1.791) 1.791 4.155 ( 0.000 0.000 -13.234) 13.234 4.182 ( 0.000 0.000 -1.419) 1.419 4.246 ( 0.000 0.000 -0.356) 0.356 4.683 ( 0.000 0.000 -15.427) 15.427 4.700 ( -0.000 -0.000 -5.919) 5.919 4.709 ( 0.000 0.000 -5.634) 5.634 5.006 ( 0.000 0.000 -5.081) 5.081 5.107 ( 0.000 0.000 -8.496) 8.496 5.435 ( 0.000 0.000 4.109) 4.109 5.589 ( 0.000 0.000 -1.669) 1.669 5.753 ( 0.000 0.000 -6.938) 6.938 5.940 ( -0.000 -0.000 -8.138) 8.138 5.952 ( -0.000 -0.000 0.330) 0.330 5.971 ( 0.000 0.000 7.525) 7.525 6.217 ( -0.000 -0.000 12.071) 12.071 6.423 ( 0.000 0.000 15.361) 15.361 6.523 ( -0.000 -0.000 6.490) 6.490 6.938 ( -0.000 -0.000 -6.857) 6.857 7.021 ( 0.000 0.000 4.971) 4.971 7.100 ( 0.000 0.000 -1.205) 1.205 7.171 ( 0.000 0.000 0.819) 0.819 7.241 ( 0.000 0.000 6.787) 6.787 7.389 ( 0.000 0.000 -7.410) 7.410 7.582 ( 0.000 0.000 -6.092) 6.092 7.870 ( 0.000 0.000 -7.711) 7.711 7.953 ( -0.000 -0.000 -5.149) 5.149 8.036 ( 0.000 0.000 4.014) 4.014 8.150 ( 0.000 0.000 -1.403) 1.403 8.326 ( 0.000 0.000 -2.888) 2.888 8.358 ( 0.000 0.000 5.348) 5.348 8.403 ( 0.000 0.000 6.450) 6.450 8.758 ( 0.000 0.000 0.759) 0.759 8.888 ( 0.000 0.000 4.525) 4.525 8.888 ( 0.000 0.000 -5.451) 5.451 8.949 ( 0.000 0.000 -0.828) 0.828 8.974 ( 0.000 0.000 -9.828) 9.828 9.038 ( 0.000 0.000 -3.196) 3.196 9.230 ( 0.000 0.000 -2.615) 2.615 9.256 ( 0.000 0.000 2.836) 2.836 9.292 ( 0.000 0.000 -3.241) 3.241 9.738 ( 0.000 0.000 -4.651) 4.651 9.813 ( -0.000 -0.000 7.225) 7.225 11.059 ( -0.000 -0.000 0.456) 0.456 11.097 ( 0.000 0.000 0.561) 0.561 11.176 ( 0.000 0.000 -3.467) 3.467 11.328 ( 0.000 0.000 -5.680) 5.680 11.990 ( 0.000 0.000 5.593) 5.593 12.022 ( -0.000 -0.000 5.489) 5.489 12.223 ( 0.000 0.000 -14.719) 14.719 12.231 ( 0.000 0.000 -10.982) 10.982 12.617 ( 0.000 0.000 11.120) 11.120 12.922 ( 0.000 0.000 -0.692) 0.692 15.545 ( -0.000 -0.000 2.520) 2.520 15.550 ( 0.000 0.000 1.905) 1.905 18.163 ( 0.000 0.000 4.828) 4.828 18.281 ( 0.000 0.000 3.414) 3.414 18.539 ( 0.000 0.000 -6.959) 6.959 18.919 ( 0.000 0.000 -15.147) 15.147 20.106 ( 0.000 0.000 14.643) 14.643 20.173 ( -0.000 -0.000 8.500) 8.500 ======================= Grid point 229 (36/50) ======================= q-point: ( 0.12 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.422 ( 8.091 14.013 25.711) 30.379 2.449 ( 8.612 14.916 26.046) 31.226 3.690 ( -0.541 -0.937 -12.626) 12.672 3.767 ( 1.085 1.880 -13.019) 13.199 3.956 ( 2.638 4.569 10.660) 11.894 3.995 ( -1.236 -2.140 -3.792) 4.526 4.271 ( 2.291 3.967 12.953) 13.739 4.336 ( 2.754 4.770 7.277) 9.126 4.355 ( -0.844 -1.462 -5.815) 6.055 4.420 ( 0.295 0.512 2.376) 2.449 4.825 ( -6.071 -10.515 -0.518) 12.153 5.001 ( -2.795 -4.841 -6.937) 8.909 5.151 ( -1.573 -2.725 -1.259) 3.389 5.212 ( -3.691 -6.393 -5.328) 9.104 5.259 ( -0.601 -1.042 -1.954) 2.294 5.365 ( 2.244 3.887 -3.034) 5.418 5.596 ( -1.065 -1.845 -2.164) 3.037 5.753 ( -0.339 -0.588 3.787) 3.848 5.812 ( -0.598 -1.036 -0.438) 1.274 5.984 ( 1.724 2.986 -4.175) 5.415 6.019 ( 3.422 5.927 -3.907) 7.880 6.371 ( 3.852 6.671 -4.810) 9.082 6.681 ( 4.230 7.327 7.758) 11.479 6.749 ( -0.447 -0.774 2.764) 2.905 6.925 ( 0.926 1.604 2.325) 2.973 6.955 ( 3.497 6.057 1.776) 7.216 7.242 ( 0.562 0.974 -11.840) 11.893 7.341 ( 1.185 2.053 -7.841) 8.192 7.373 ( 3.763 6.517 -13.212) 15.205 7.413 ( 0.082 0.142 -8.099) 8.101 7.911 ( -1.967 -3.407 8.125) 9.027 7.921 ( -3.788 -6.561 6.418) 9.929 8.126 ( -0.734 -1.271 0.989) 1.770 8.170 ( -1.150 -1.992 -0.668) 2.395 8.327 ( 2.369 4.103 0.625) 4.779 8.406 ( 0.076 0.132 4.134) 4.137 8.414 ( -0.598 -1.036 1.902) 2.247 8.747 ( -1.982 -3.433 0.484) 3.994 8.861 ( -0.015 -0.025 -0.965) 0.965 8.878 ( -0.090 -0.156 1.096) 1.111 8.905 ( 0.198 0.344 -2.854) 2.881 9.015 ( 1.173 2.032 -4.219) 4.827 9.062 ( 0.331 0.572 1.648) 1.775 9.122 ( 0.805 1.394 -3.070) 3.466 9.229 ( 2.045 3.542 -3.045) 5.099 9.245 ( 1.303 2.257 -3.093) 4.044 9.674 ( -3.239 -5.610 15.157) 16.484 10.603 ( -8.459 -14.651 -4.410) 17.483 10.848 ( 2.123 3.678 0.270) 4.255 10.925 ( 2.637 4.568 -4.170) 6.724 11.068 ( 2.174 3.766 -5.959) 7.377 11.251 ( 1.561 2.703 -13.650) 14.002 12.134 ( -1.508 -2.612 -1.752) 3.488 12.179 ( -3.169 -5.489 7.557) 9.863 12.241 ( -2.440 -4.226 5.485) 7.341 12.346 ( -0.256 -0.443 -2.155) 2.215 12.647 ( -0.891 -1.542 2.287) 2.899 12.937 ( 0.735 1.272 -1.248) 1.928 15.503 ( 0.252 0.437 3.654) 3.689 15.594 ( -0.515 -0.893 0.704) 1.248 18.190 ( -0.657 -1.137 3.851) 4.069 18.237 ( 0.795 1.378 0.790) 1.776 18.435 ( 1.653 2.862 -4.963) 5.962 18.599 ( 5.526 9.572 -9.108) 14.322 20.075 ( -0.906 -1.568 17.521) 17.614 20.616 ( -5.665 -9.812 0.418) 11.337 ======================= Grid point 230 (37/50) ======================= q-point: ( 0.25 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.746 ( 11.694 15.124 19.169) 27.073 2.806 ( 14.606 14.914 19.389) 28.490 3.642 ( -4.344 -2.618 -5.118) 7.206 3.789 ( -0.617 0.422 -0.447) 0.871 3.943 ( -2.332 -0.962 -2.799) 3.768 3.991 ( 1.297 -3.641 -1.696) 4.221 4.245 ( -5.094 -2.155 2.567) 6.098 4.276 ( -3.453 -2.661 -3.867) 5.827 4.355 ( -2.268 0.242 0.110) 2.283 4.556 ( 3.183 4.967 2.137) 6.274 4.677 ( 2.215 -9.248 -0.414) 9.518 4.868 ( -5.195 -4.366 -8.679) 11.017 5.023 ( -5.536 -1.084 -3.970) 6.898 5.129 ( 1.414 -7.128 -5.166) 8.916 5.389 ( 3.839 10.902 3.488) 12.073 5.528 ( 7.728 7.560 -5.802) 12.269 5.597 ( 2.684 5.234 4.838) 7.616 5.695 ( -4.334 2.341 2.375) 5.469 5.849 ( 6.550 -4.881 0.079) 8.170 6.023 ( 0.491 1.662 -2.879) 3.360 6.114 ( -0.075 5.600 -4.488) 7.176 6.509 ( 7.162 -1.061 1.330) 7.362 6.692 ( -5.351 2.141 4.528) 7.329 6.801 ( 3.483 -1.708 3.298) 5.092 6.926 ( 0.298 -1.474 3.641) 3.939 7.103 ( 3.615 7.629 0.559) 8.461 7.286 ( -0.617 0.917 -5.598) 5.706 7.321 ( -3.266 0.038 -3.502) 4.789 7.382 ( -0.278 1.594 -3.923) 4.244 7.514 ( 3.386 4.444 -9.478) 11.002 7.789 ( -3.172 -1.742 3.918) 5.334 7.932 ( 4.741 -1.402 1.687) 5.224 8.074 ( -3.315 -2.077 -0.581) 3.955 8.139 ( 1.364 -2.706 -0.798) 3.134 8.318 ( -2.377 -1.686 2.208) 3.656 8.379 ( -1.156 -3.004 0.970) 3.362 8.472 ( 0.960 5.672 -0.655) 5.790 8.721 ( 2.607 -2.025 1.074) 3.471 8.835 ( -2.647 1.937 0.245) 3.289 8.902 ( 0.193 1.938 0.341) 1.977 8.919 ( 1.597 -0.893 -2.288) 2.929 9.018 ( -1.596 -0.641 -3.569) 3.962 9.040 ( -0.895 1.176 -0.743) 1.654 9.198 ( 4.123 0.522 -2.290) 4.745 9.265 ( -0.262 0.990 -3.316) 3.471 9.294 ( 1.397 1.736 -3.475) 4.128 9.581 ( -0.961 -3.380 10.106) 10.699 10.241 ( -13.419 -16.888 -2.378) 21.701 10.928 ( 3.130 3.361 1.351) 4.788 11.048 ( 4.670 4.765 -2.669) 7.186 11.150 ( 1.790 5.190 -4.345) 7.001 11.301 ( 1.285 1.972 -8.651) 8.966 12.063 ( -4.128 -3.165 7.420) 9.062 12.125 ( 0.643 0.121 -2.073) 2.174 12.158 ( -2.672 -1.963 -1.516) 3.646 12.323 ( -1.808 -0.286 -9.110) 9.292 12.608 ( -0.683 -3.091 7.435) 8.081 12.928 ( -0.419 -3.103 -0.229) 3.139 15.518 ( 0.675 0.735 3.047) 3.207 15.575 ( -0.651 -0.779 1.328) 1.672 18.172 ( -0.457 -0.504 6.015) 6.053 18.274 ( 0.865 2.540 0.583) 2.746 18.486 ( 1.935 0.736 -6.011) 6.357 18.797 ( 6.024 8.669 -12.680) 16.499 20.050 ( -0.172 -0.914 16.157) 16.184 20.397 ( -7.660 -9.523 4.858) 13.152 ======================= Grid point 231 (38/50) ======================= q-point: ( 0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.089 ( 10.274 12.320 10.401) 19.119 3.204 ( 14.103 11.124 10.875) 20.998 3.468 ( -10.620 -4.552 7.812) 13.947 3.686 ( -10.026 -2.505 12.441) 16.173 3.910 ( 0.548 -2.068 -2.593) 3.362 3.981 ( 1.987 -3.261 -0.573) 3.861 4.124 ( -1.952 -2.459 -2.610) 4.083 4.207 ( -2.696 -1.360 -0.804) 3.125 4.329 ( -3.600 4.608 -5.599) 8.096 4.610 ( 4.496 -2.435 -7.532) 9.104 4.655 ( 1.774 -4.334 -6.134) 7.717 4.750 ( -3.698 -3.739 -9.147) 10.551 4.981 ( 0.459 0.263 -5.724) 5.749 5.095 ( 0.004 -3.879 -7.526) 8.467 5.479 ( -0.740 6.824 1.379) 7.001 5.613 ( -2.209 0.119 -0.782) 2.346 5.736 ( 4.935 4.760 -5.669) 8.896 5.827 ( 5.605 0.009 -0.224) 5.610 5.954 ( 6.237 8.258 7.119) 12.561 6.059 ( 0.855 2.648 -1.734) 3.279 6.138 ( 1.727 2.419 4.463) 5.362 6.494 ( -6.357 -4.044 9.369) 12.023 6.613 ( -6.331 1.909 6.892) 9.551 6.779 ( 3.352 -7.283 4.264) 9.081 6.991 ( 7.794 -0.459 0.062) 7.807 7.144 ( -6.286 -3.382 -0.732) 7.176 7.212 ( -0.005 3.723 1.612) 4.057 7.285 ( -4.689 3.936 2.106) 6.474 7.466 ( 3.977 2.461 -5.470) 7.197 7.533 ( -2.289 -0.148 -4.415) 4.975 7.825 ( 4.364 3.032 -6.214) 8.176 7.957 ( -2.355 -3.810 -3.399) 5.622 8.038 ( 1.763 2.359 2.015) 3.568 8.155 ( 0.987 0.038 -0.606) 1.159 8.270 ( 1.082 -3.692 1.429) 4.104 8.313 ( -1.426 -4.795 0.106) 5.004 8.510 ( -2.782 5.849 0.810) 6.528 8.760 ( 1.234 -0.021 0.359) 1.285 8.835 ( 1.874 0.267 0.116) 1.897 8.899 ( 0.174 -1.798 -4.109) 4.488 8.947 ( -0.295 1.437 0.285) 1.494 9.003 ( -0.411 2.978 -2.670) 4.021 9.035 ( -0.369 -1.121 -3.384) 3.584 9.245 ( -0.667 1.518 -3.447) 3.825 9.261 ( 0.635 0.502 0.090) 0.814 9.304 ( -1.311 0.383 -2.957) 3.257 9.616 ( 8.070 -1.429 2.467) 8.559 9.868 ( -10.287 -13.486 1.833) 17.061 11.008 ( 3.253 0.062 1.600) 3.626 11.136 ( -0.311 4.293 -0.808) 4.380 11.220 ( -0.152 4.983 -3.351) 6.007 11.326 ( 0.297 0.384 -5.515) 5.536 12.003 ( -1.104 0.718 6.180) 6.319 12.061 ( -3.812 -0.620 4.977) 6.300 12.199 ( 2.735 3.005 -12.366) 13.017 12.276 ( -3.374 -0.327 -12.673) 13.118 12.575 ( 1.460 -4.338 10.452) 11.410 12.884 ( 0.878 -4.849 -0.741) 4.983 15.538 ( 0.775 0.547 2.594) 2.762 15.557 ( -0.662 -0.542 1.944) 2.124 18.164 ( -0.123 -0.136 7.203) 7.205 18.305 ( -0.658 2.979 0.652) 3.120 18.513 ( 1.647 -1.451 -6.599) 6.955 18.945 ( 1.370 6.340 -15.586) 16.882 20.068 ( 3.084 0.282 14.373) 14.703 20.193 ( -5.390 -7.226 9.294) 12.948 ======================= Grid point 238 (39/50) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.063 ( 8.963 15.524 12.534) 21.873 3.128 ( 9.561 16.560 12.966) 23.103 3.560 ( -3.587 -6.214 -0.494) 7.192 3.777 ( -1.203 -2.084 5.906) 6.377 3.875 ( -3.009 -5.212 0.682) 6.057 3.927 ( -1.689 -2.926 0.580) 3.428 4.168 ( -2.055 -3.559 -0.611) 4.155 4.213 ( -1.882 -3.259 3.848) 5.383 4.417 ( 2.763 4.786 -4.737) 7.279 4.511 ( -2.881 -4.990 -8.676) 10.415 4.610 ( -0.429 -0.742 -4.836) 4.911 4.760 ( -3.809 -6.597 -8.138) 11.147 5.022 ( -0.362 -0.627 -7.349) 7.384 5.034 ( 0.046 0.079 -5.671) 5.672 5.550 ( 2.743 4.751 -1.421) 5.667 5.639 ( 1.279 2.215 -3.929) 4.689 5.684 ( 0.227 0.393 3.235) 3.266 5.789 ( 0.889 1.539 -5.956) 6.216 5.921 ( 10.646 18.439 16.909) 27.189 6.032 ( 0.355 0.615 -2.146) 2.260 6.184 ( 0.512 0.887 -5.118) 5.220 6.514 ( 0.804 1.393 5.112) 5.359 6.690 ( -1.644 -2.848 4.397) 5.491 6.749 ( -2.877 -4.983 9.077) 10.747 6.877 ( 0.916 1.586 1.454) 2.339 7.226 ( 0.634 1.098 1.108) 1.684 7.241 ( -2.370 -4.105 1.681) 5.029 7.315 ( -1.792 -3.104 -0.690) 3.650 7.395 ( -0.279 -0.484 0.196) 0.592 7.585 ( 2.256 3.908 -8.400) 9.536 7.818 ( 3.353 5.807 -3.408) 7.522 7.950 ( 1.759 3.046 -2.033) 4.063 8.077 ( 0.040 0.069 -2.071) 2.073 8.080 ( -0.475 -0.823 -0.001) 0.950 8.260 ( -2.270 -3.931 2.569) 5.216 8.300 ( -2.646 -4.583 -0.836) 5.357 8.571 ( 1.762 3.052 -4.384) 5.625 8.726 ( 1.397 2.419 -0.222) 2.802 8.850 ( -0.842 -1.458 -1.438) 2.215 8.868 ( -1.127 -1.952 2.444) 3.325 8.974 ( 1.758 3.045 -1.506) 3.825 8.993 ( 0.273 0.473 -4.517) 4.550 9.058 ( -0.084 -0.145 1.523) 1.532 9.244 ( 1.993 3.452 -3.806) 5.511 9.271 ( -0.060 -0.104 -2.965) 2.968 9.323 ( 0.669 1.159 -4.655) 4.844 9.521 ( -1.010 -1.749 6.899) 7.189 9.888 ( -9.918 -17.179 0.749) 19.851 10.978 ( 1.086 1.881 2.383) 3.224 11.165 ( 3.327 5.762 -1.765) 6.883 11.246 ( 2.200 3.811 -3.148) 5.410 11.327 ( 0.183 0.318 -5.430) 5.442 12.022 ( -0.265 -0.459 6.160) 6.183 12.100 ( -0.982 -1.701 4.716) 5.108 12.190 ( 2.103 3.642 -11.902) 12.623 12.311 ( -0.564 -0.978 -11.588) 11.642 12.529 ( -2.443 -4.231 9.122) 10.348 12.840 ( -2.805 -4.858 -0.674) 5.650 15.533 ( 0.435 0.753 2.729) 2.865 15.560 ( -0.389 -0.673 1.921) 2.073 18.164 ( -0.121 -0.209 9.096) 9.100 18.335 ( 1.858 3.219 -1.892) 4.171 18.483 ( -0.536 -0.928 -5.956) 6.052 18.970 ( 4.451 7.710 -16.110) 18.407 20.039 ( 0.027 0.047 14.826) 14.826 20.203 ( -5.232 -9.062 9.430) 14.086 ======================= Grid point 239 (40/50) ======================= q-point: ( 0.38 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.286 ( -3.221 5.579 6.953) 9.479 3.384 ( -0.145 0.251 12.394) 12.398 3.404 ( -2.561 4.435 -1.387) 5.306 3.705 ( -2.359 4.086 10.579) 11.583 3.823 ( 2.748 -4.760 1.043) 5.594 3.879 ( 3.647 -6.317 3.955) 8.298 4.143 ( -1.507 2.610 2.771) 4.094 4.177 ( 0.760 -1.317 3.884) 4.171 4.424 ( -2.082 3.607 -11.766) 12.481 4.562 ( 1.766 -3.059 -8.530) 9.233 4.566 ( 0.671 -1.161 -4.677) 4.865 4.655 ( 2.888 -5.002 -7.670) 9.601 5.019 ( -1.366 2.367 -8.062) 8.513 5.047 ( 0.686 -1.189 -8.846) 8.952 5.607 ( -3.212 5.564 0.258) 6.430 5.625 ( -0.623 1.079 -0.567) 1.369 5.730 ( 2.459 -4.260 -1.797) 5.237 5.775 ( 1.426 -2.469 -2.963) 4.112 6.074 ( -1.735 3.004 -5.642) 6.623 6.137 ( -0.563 0.975 -7.657) 7.740 6.225 ( -2.964 5.134 18.865) 19.774 6.509 ( -2.640 4.573 8.564) 10.061 6.656 ( -0.625 -1.239 7.975) 8.095 6.656 ( 1.728 -0.672 8.288) 8.492 6.968 ( 1.062 -1.840 2.844) 3.549 7.070 ( 1.175 -2.035 2.785) 3.644 7.218 ( 2.703 -4.682 2.963) 6.165 7.352 ( -0.988 1.711 1.138) 2.280 7.356 ( 1.570 -2.720 -1.142) 3.342 7.637 ( -1.717 2.973 -9.704) 10.293 7.941 ( -4.136 7.163 -6.284) 10.388 7.959 ( -2.645 4.582 -2.647) 5.916 8.057 ( 0.731 -1.265 2.002) 2.478 8.121 ( 2.797 -4.845 -2.494) 6.125 8.214 ( 1.121 -1.942 1.432) 2.661 8.214 ( 1.701 -2.946 -2.509) 4.226 8.596 ( -1.331 2.305 -5.335) 5.962 8.770 ( -0.367 0.636 -0.338) 0.809 8.829 ( 1.228 -2.127 -2.315) 3.375 8.831 ( 0.613 -1.062 1.522) 1.954 9.005 ( -1.419 2.459 -0.135) 2.842 9.024 ( -0.360 0.623 -2.612) 2.709 9.046 ( -0.128 0.221 -0.326) 0.414 9.270 ( -0.731 1.266 -3.163) 3.485 9.293 ( 0.305 -0.529 -4.375) 4.417 9.326 ( -2.375 4.113 -3.953) 6.180 9.561 ( 2.552 -4.421 2.124) 5.529 9.636 ( 3.946 -6.835 5.924) 9.868 10.999 ( 0.216 -0.374 3.130) 3.159 11.233 ( -2.379 4.120 -1.476) 4.982 11.291 ( -0.986 1.708 -3.194) 3.754 11.316 ( 0.708 -1.227 -3.504) 3.779 12.036 ( -1.102 1.908 4.791) 5.274 12.068 ( -0.344 0.595 3.795) 3.857 12.256 ( -1.093 1.894 -12.150) 12.345 12.284 ( -0.662 1.147 -12.076) 12.148 12.477 ( 2.332 -4.039 10.090) 11.116 12.781 ( 2.330 -4.036 -1.380) 4.861 15.545 ( -0.058 0.100 2.545) 2.547 15.550 ( 0.063 -0.108 2.287) 2.291 18.163 ( 0.006 -0.010 10.189) 10.189 18.376 ( -2.113 3.660 -2.974) 5.168 18.465 ( 1.728 -2.992 -5.628) 6.604 19.057 ( -2.142 3.710 -18.576) 19.064 20.068 ( 1.507 -2.609 12.775) 13.125 20.073 ( 0.753 -1.304 13.832) 13.913 ======================= Grid point 292 (41/50) ======================= q-point: ( 0.00 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.708 ( -0.000 0.000 28.578) 28.578 2.708 ( 0.000 0.000 28.578) 28.578 3.235 ( -0.000 0.000 -25.756) 25.756 3.235 ( 0.000 0.000 -25.756) 25.756 4.079 ( 0.000 0.000 4.260) 4.260 4.079 ( 0.000 -0.000 4.260) 4.260 4.208 ( 0.000 -0.000 -8.097) 8.097 4.208 ( 0.000 0.000 -8.097) 8.097 4.568 ( -0.000 0.000 7.944) 7.944 4.728 ( 0.000 0.000 46.662) 46.662 4.732 ( 0.000 -0.000 -8.851) 8.851 5.262 ( 0.000 -0.000 2.590) 2.590 5.262 ( -0.000 -0.000 2.590) 2.590 5.324 ( -0.000 -0.000 -3.411) 3.411 5.324 ( 0.000 0.000 -3.411) 3.411 5.367 ( -0.000 0.000 -12.518) 12.518 5.591 ( 0.000 -0.000 -2.318) 2.318 5.733 ( -0.000 0.000 -22.345) 22.345 5.824 ( 0.000 0.000 2.446) 2.446 5.824 ( -0.000 0.000 2.446) 2.446 5.859 ( 0.000 -0.000 -1.235) 1.235 5.859 ( -0.000 -0.000 -1.235) 1.235 6.713 ( 0.000 0.000 14.253) 14.253 6.897 ( 0.000 -0.000 6.462) 6.462 6.897 ( 0.000 -0.000 6.462) 6.462 6.910 ( 0.000 -0.000 1.947) 1.947 6.985 ( -0.000 0.000 -13.424) 13.424 6.994 ( 0.000 0.000 -7.466) 7.466 7.059 ( 0.000 -0.000 -9.968) 9.968 7.059 ( 0.000 -0.000 -9.968) 9.968 8.168 ( -0.000 -0.000 0.696) 0.696 8.168 ( 0.000 -0.000 0.696) 0.696 8.168 ( 0.000 -0.000 0.625) 0.625 8.168 ( 0.000 -0.000 0.625) 0.625 8.455 ( 0.000 -0.000 15.924) 15.924 8.568 ( 0.000 0.000 8.327) 8.327 8.568 ( 0.000 0.000 8.327) 8.327 8.729 ( 0.000 0.000 -7.711) 7.711 8.729 ( 0.000 0.000 -7.711) 7.711 8.735 ( 0.000 0.000 -12.441) 12.441 9.005 ( 0.000 0.000 2.109) 2.109 9.005 ( 0.000 -0.000 2.109) 2.109 9.010 ( 0.000 0.000 5.143) 5.143 9.050 ( 0.000 0.000 -2.565) 2.565 9.050 ( -0.000 -0.000 -2.565) 2.565 9.106 ( 0.000 0.000 -4.629) 4.629 10.227 ( 0.000 0.000 22.069) 22.069 10.677 ( -0.000 -0.000 -23.968) 23.968 10.784 ( 0.000 0.000 2.717) 2.717 10.784 ( 0.000 0.000 2.717) 2.717 10.866 ( 0.000 -0.000 -5.499) 5.499 10.866 ( 0.000 0.000 -5.499) 5.499 12.428 ( -0.000 -0.000 3.373) 3.373 12.428 ( -0.000 0.000 3.373) 3.373 12.440 ( 0.000 0.000 2.238) 2.238 12.440 ( 0.000 0.000 2.238) 2.238 12.629 ( 0.000 -0.000 0.878) 0.878 12.695 ( 0.000 0.000 -5.434) 5.434 15.570 ( -0.000 0.000 2.715) 2.715 15.607 ( 0.000 -0.000 -1.107) 1.107 18.252 ( 0.000 -0.000 1.393) 1.393 18.252 ( 0.000 0.000 1.393) 1.393 18.289 ( 0.000 -0.000 -2.375) 2.375 18.289 ( 0.000 0.000 -2.375) 2.375 20.452 ( 0.000 0.000 15.294) 15.294 20.700 ( 0.000 0.000 -10.050) 10.050 ======================= Grid point 293 (42/50) ======================= q-point: ( 0.12 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.775 ( 5.663 3.269 26.805) 27.591 2.795 ( 7.317 4.224 27.249) 28.528 3.270 ( 2.956 1.707 -24.161) 24.401 3.298 ( 5.272 3.044 -24.401) 25.149 4.057 ( -1.740 -1.005 4.882) 5.280 4.077 ( 0.139 0.080 5.388) 5.390 4.195 ( -1.101 -0.636 -8.286) 8.383 4.214 ( 0.476 0.275 -8.093) 8.112 4.575 ( 0.017 0.010 9.032) 9.032 4.760 ( 1.343 0.775 -9.730) 9.853 4.789 ( 2.376 1.372 35.225) 35.332 5.114 ( -10.058 -5.807 -1.305) 11.687 5.210 ( -7.572 -4.372 -0.235) 8.746 5.225 ( -2.095 -1.210 3.102) 3.934 5.297 ( -1.284 -0.741 -3.929) 4.200 5.324 ( -4.151 -2.397 -3.862) 6.156 5.581 ( -0.309 -0.178 -0.318) 0.478 5.764 ( 3.855 2.226 -14.686) 15.346 5.805 ( -1.407 -0.813 3.557) 3.910 5.866 ( 0.358 0.206 -2.613) 2.646 5.905 ( 4.491 2.593 2.168) 5.621 5.995 ( 11.324 6.538 -9.104) 15.933 6.763 ( 3.025 1.747 10.286) 10.863 6.843 ( -2.343 -1.353 2.885) 3.955 6.913 ( 1.286 0.742 2.319) 2.754 6.939 ( 2.460 1.420 1.866) 3.399 7.043 ( 4.643 2.681 -3.153) 6.220 7.073 ( 2.929 1.691 -7.361) 8.101 7.098 ( 5.396 3.115 -8.762) 10.752 7.148 ( 6.002 3.465 -10.050) 12.209 8.104 ( -3.842 -2.218 3.084) 5.403 8.128 ( -2.922 -1.687 4.244) 5.422 8.155 ( -1.932 -1.115 -1.975) 2.979 8.183 ( -0.476 -0.275 -1.244) 1.360 8.395 ( -3.082 -1.780 10.350) 10.945 8.501 ( -4.036 -2.330 1.325) 4.845 8.557 ( -0.836 -0.483 8.451) 8.506 8.721 ( -0.555 -0.320 -7.863) 7.889 8.765 ( 1.467 0.847 -2.508) 3.026 8.808 ( 4.841 2.795 -5.587) 7.903 8.951 ( -2.609 -1.506 2.516) 3.925 8.977 ( -1.611 -0.930 0.273) 1.880 9.025 ( 1.058 0.611 0.797) 1.459 9.065 ( 1.874 1.082 -3.053) 3.742 9.121 ( 3.397 1.961 -0.172) 3.926 9.149 ( 2.782 1.606 -2.721) 4.209 10.155 ( -5.936 -3.427 21.617) 22.678 10.573 ( -8.097 -4.675 -19.790) 21.888 10.815 ( 2.621 1.513 2.880) 4.178 10.829 ( 3.876 2.238 2.599) 5.175 10.896 ( 2.565 1.481 -5.331) 6.099 10.933 ( 4.692 2.709 -8.492) 10.073 12.275 ( -8.955 -5.170 3.019) 10.772 12.330 ( -6.671 -3.851 -2.661) 8.149 12.379 ( -4.018 -2.320 3.842) 6.024 12.400 ( -3.409 -1.968 1.666) 4.274 12.712 ( 4.405 2.543 4.930) 7.084 12.809 ( 5.935 3.426 -4.694) 8.307 15.566 ( -0.240 -0.138 2.647) 2.661 15.602 ( -0.400 -0.231 -1.006) 1.107 18.250 ( 0.033 0.019 2.577) 2.577 18.268 ( 1.638 0.946 3.097) 3.629 18.310 ( 1.568 0.905 -3.534) 3.971 18.345 ( 4.297 2.481 -4.727) 6.853 20.424 ( -2.319 -1.339 14.429) 14.675 20.650 ( -4.165 -2.405 -8.635) 9.884 ======================= Grid point 294 (43/50) ======================= q-point: ( 0.25 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.952 ( 9.174 5.297 21.989) 24.407 3.023 ( 11.948 6.898 23.636) 27.368 3.360 ( 4.467 2.579 -19.764) 20.426 3.461 ( 8.461 4.885 -20.693) 22.884 4.008 ( -2.353 -1.359 6.402) 6.955 4.095 ( 1.275 0.736 6.173) 6.346 4.162 ( -1.611 -0.930 -8.268) 8.475 4.227 ( 0.353 0.204 -6.667) 6.679 4.532 ( -4.082 -2.356 10.144) 11.186 4.676 ( -10.687 -6.170 9.375) 15.498 4.731 ( -4.222 -2.438 -9.472) 10.654 4.835 ( -13.104 -7.566 -7.965) 17.100 5.113 ( -3.490 -2.015 7.781) 8.763 5.208 ( -5.370 -3.100 -2.655) 6.745 5.242 ( 4.280 2.471 2.735) 5.649 5.326 ( 4.598 2.654 -5.100) 7.362 5.651 ( 8.023 4.632 11.292) 14.606 5.764 ( -2.171 -1.253 5.044) 5.633 5.864 ( -0.649 -0.375 -4.988) 5.043 5.874 ( 4.966 2.867 -8.662) 10.388 6.050 ( 8.292 4.787 9.024) 13.157 6.307 ( 14.899 8.602 -14.271) 22.352 6.769 ( -2.270 -1.311 4.710) 5.391 6.827 ( 0.101 0.058 0.229) 0.257 6.962 ( 2.433 1.405 2.096) 3.505 6.994 ( 2.472 1.427 -1.638) 3.291 7.154 ( 3.881 2.241 -1.673) 4.783 7.189 ( 6.923 3.997 0.002) 7.994 7.213 ( 3.356 1.938 -6.158) 7.276 7.283 ( 5.304 3.062 -8.267) 10.289 8.010 ( -7.122 -4.112 7.973) 11.454 8.032 ( -1.496 -0.863 4.084) 4.434 8.110 ( -1.199 -0.692 -3.725) 3.974 8.119 ( -5.044 -2.912 -2.980) 6.542 8.358 ( -0.726 -0.419 4.688) 4.763 8.443 ( -0.548 -0.316 -2.181) 2.271 8.536 ( -0.858 -0.495 8.762) 8.818 8.708 ( -0.598 -0.345 -8.067) 8.096 8.785 ( 0.504 0.291 3.215) 3.267 8.894 ( 2.120 1.224 -6.789) 7.217 8.902 ( -1.741 -1.005 2.694) 3.361 8.946 ( -1.080 -0.624 -1.163) 1.706 9.045 ( 1.037 0.599 3.489) 3.689 9.133 ( 3.364 1.942 -5.254) 6.533 9.179 ( 1.600 0.924 0.142) 1.853 9.207 ( 1.869 1.079 -2.329) 3.176 9.980 ( -8.368 -4.831 19.137) 21.438 10.328 ( -12.669 -7.315 -14.901) 20.882 10.899 ( 4.518 2.608 3.033) 6.035 10.949 ( 6.094 3.518 1.991) 7.313 10.975 ( 3.998 2.309 -4.645) 6.549 11.053 ( 5.349 3.089 -8.502) 10.509 12.105 ( -5.118 -2.955 2.053) 6.256 12.190 ( -5.084 -2.935 -6.429) 8.706 12.258 ( -5.992 -3.459 4.290) 8.141 12.292 ( -5.697 -3.289 0.916) 6.642 12.783 ( 1.701 0.982 7.470) 7.723 12.901 ( 1.914 1.105 -4.396) 4.921 15.564 ( 0.072 0.041 2.262) 2.264 15.592 ( -0.398 -0.230 -0.615) 0.767 18.256 ( 0.428 0.247 4.391) 4.418 18.322 ( 2.718 1.569 5.789) 6.585 18.351 ( 1.816 1.048 -5.289) 5.690 18.465 ( 5.611 3.239 -8.741) 10.880 20.357 ( -3.123 -1.803 12.062) 12.590 20.525 ( -6.215 -3.588 -5.043) 8.772 ======================= Grid point 295 (44/50) ======================= q-point: ( 0.38 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.166 ( 8.493 4.903 15.096) 18.002 3.314 ( 12.425 7.174 18.456) 23.377 3.453 ( 3.076 1.776 -13.346) 13.811 3.667 ( 8.875 5.124 -15.887) 18.906 3.956 ( -2.042 -1.179 8.545) 8.864 4.098 ( -2.481 -1.433 9.179) 9.616 4.126 ( -1.356 -0.783 -7.351) 7.516 4.189 ( -4.853 -2.802 0.342) 5.614 4.413 ( -5.090 -2.939 9.588) 11.246 4.456 ( -5.563 -3.212 -2.541) 6.908 4.584 ( -7.275 -4.200 -12.102) 14.732 4.612 ( -4.846 -2.798 -9.612) 11.122 5.005 ( -4.406 -2.544 2.410) 5.630 5.073 ( -5.986 -3.456 -4.598) 8.302 5.390 ( 7.531 4.348 3.372) 9.327 5.487 ( 8.108 4.681 -5.978) 11.108 5.701 ( -3.416 -1.972 5.287) 6.596 5.827 ( -2.764 -1.596 -7.225) 7.898 5.870 ( 8.007 4.623 6.790) 11.471 5.968 ( 2.804 1.619 -4.135) 5.252 6.304 ( 13.601 7.853 18.672) 24.399 6.615 ( 9.488 5.478 -8.790) 14.046 6.703 ( -3.032 -1.750 6.131) 7.060 6.815 ( -0.826 -0.477 -4.891) 4.983 7.007 ( 1.533 0.885 2.333) 2.929 7.046 ( 1.691 0.977 -2.936) 3.526 7.204 ( 0.129 0.074 0.616) 0.633 7.256 ( 0.984 0.568 -4.415) 4.559 7.318 ( 3.642 2.103 1.578) 4.491 7.392 ( 4.222 2.437 -6.438) 8.076 7.839 ( -6.541 -3.777 6.269) 9.816 7.967 ( -7.546 -4.357 -5.934) 10.542 8.049 ( 2.361 1.363 3.224) 4.223 8.111 ( 0.861 0.497 -3.036) 3.195 8.347 ( -0.214 -0.123 4.581) 4.588 8.449 ( 0.465 0.269 -3.197) 3.242 8.519 ( -0.694 -0.400 9.055) 9.090 8.696 ( -0.373 -0.215 -8.212) 8.224 8.805 ( 1.416 0.818 2.174) 2.720 8.870 ( -0.979 -0.565 2.951) 3.160 8.907 ( -0.683 -0.394 -6.671) 6.717 8.927 ( -0.577 -0.333 -2.144) 2.245 9.070 ( 0.937 0.541 6.088) 6.183 9.196 ( 1.748 1.009 -6.270) 6.587 9.200 ( 0.364 0.210 0.208) 0.469 9.231 ( 0.334 0.193 -2.578) 2.607 9.819 ( -4.596 -2.653 12.927) 13.974 10.035 ( -11.489 -6.633 -7.804) 15.391 11.008 ( 4.421 2.552 2.377) 5.631 11.061 ( 2.898 1.673 -2.988) 4.486 11.081 ( 4.671 2.697 0.953) 5.477 11.161 ( 3.561 2.056 -6.799) 7.946 12.041 ( -0.795 -0.459 -1.025) 1.376 12.101 ( -2.718 -1.569 -6.836) 7.522 12.130 ( -4.499 -2.598 3.921) 6.509 12.161 ( -5.086 -2.937 0.808) 5.929 12.798 ( -0.047 -0.027 7.635) 7.635 12.908 ( -0.808 -0.466 -3.565) 3.685 15.569 ( 0.384 0.222 1.574) 1.636 15.584 ( -0.254 -0.147 0.059) 0.300 18.266 ( 0.395 0.228 5.717) 5.735 18.379 ( 2.002 1.156 8.135) 8.457 18.387 ( 1.178 0.680 -6.562) 6.701 18.581 ( 3.984 2.300 -12.284) 13.117 20.299 ( -1.565 -0.903 8.645) 8.832 20.387 ( -5.273 -3.044 -0.399) 6.102 ======================= Grid point 296 (45/50) ======================= q-point: (-0.50 0.00 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 97 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.281 ( 0.000 0.000 9.889) 9.889 3.486 ( 0.000 0.000 -8.203) 8.203 3.499 ( 0.000 0.000 14.209) 14.209 3.804 ( 0.000 0.000 -12.956) 12.956 3.928 ( 0.000 0.000 9.866) 9.866 4.017 ( 0.000 0.000 12.182) 12.182 4.084 ( 0.000 0.000 4.033) 4.033 4.109 ( 0.000 0.000 -6.580) 6.580 4.347 ( 0.000 0.000 8.915) 8.915 4.419 ( 0.000 0.000 -8.271) 8.271 4.509 ( -0.000 -0.000 -12.614) 12.614 4.550 ( 0.000 0.000 -10.514) 10.514 4.958 ( -0.000 -0.000 -0.542) 0.542 4.983 ( 0.000 0.000 -3.580) 3.580 5.524 ( 0.000 0.000 4.820) 4.820 5.590 ( -0.000 -0.000 0.725) 0.725 5.654 ( 0.000 0.000 -1.706) 1.706 5.762 ( 0.000 0.000 -9.173) 9.173 5.968 ( -0.000 -0.000 1.200) 1.200 5.994 ( 0.000 0.000 -1.204) 1.204 6.553 ( -0.000 -0.000 16.174) 16.174 6.661 ( 0.000 0.000 7.447) 7.447 6.665 ( 0.000 0.000 6.515) 6.515 6.803 ( 0.000 0.000 -7.045) 7.045 7.044 ( -0.000 -0.000 -1.710) 1.710 7.058 ( 0.000 0.000 -2.939) 2.939 7.197 ( 0.000 0.000 2.172) 2.172 7.266 ( 0.000 0.000 -5.029) 5.029 7.359 ( 0.000 0.000 4.326) 4.326 7.450 ( 0.000 0.000 -6.125) 6.125 7.768 ( 0.000 0.000 -0.273) 0.273 7.842 ( 0.000 0.000 -5.883) 5.883 8.091 ( 0.000 0.000 1.900) 1.900 8.122 ( -0.000 -0.000 -1.477) 1.477 8.346 ( 0.000 0.000 4.830) 4.830 8.455 ( 0.000 0.000 -3.127) 3.127 8.509 ( 0.000 0.000 9.436) 9.436 8.692 ( 0.000 0.000 -8.342) 8.342 8.835 ( 0.000 0.000 -1.463) 1.463 8.858 ( 0.000 0.000 2.859) 2.859 8.885 ( 0.000 0.000 -3.921) 3.921 8.920 ( 0.000 0.000 -2.561) 2.561 9.082 ( 0.000 0.000 6.492) 6.492 9.203 ( 0.000 0.000 0.119) 0.119 9.213 ( 0.000 0.000 -6.017) 6.017 9.232 ( 0.000 0.000 -2.594) 2.594 9.783 ( 0.000 0.000 6.345) 6.345 9.874 ( -0.000 -0.000 -1.333) 1.333 11.072 ( -0.000 -0.000 0.833) 0.833 11.090 ( 0.000 0.000 -0.895) 0.895 11.138 ( 0.000 0.000 0.361) 0.361 11.203 ( 0.000 0.000 -5.893) 5.893 12.043 ( 0.000 0.000 -3.667) 3.667 12.064 ( 0.000 0.000 -5.338) 5.338 12.077 ( 0.000 0.000 2.894) 2.894 12.092 ( -0.000 -0.000 1.497) 1.497 12.796 ( 0.000 0.000 7.123) 7.123 12.893 ( 0.000 0.000 -2.935) 2.935 15.578 ( -0.000 -0.000 0.812) 0.812 15.578 ( 0.000 0.000 0.823) 0.823 18.271 ( 0.000 0.000 6.196) 6.196 18.401 ( 0.000 0.000 -7.019) 7.019 18.404 ( 0.000 0.000 9.098) 9.098 18.629 ( 0.000 0.000 -13.774) 13.774 20.298 ( 0.000 0.000 4.936) 4.936 20.304 ( -0.000 -0.000 3.872) 3.872 ======================= Grid point 302 (46/50) ======================= q-point: ( 0.12 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.901 ( 5.135 8.894 23.411) 25.565 2.946 ( 6.049 10.477 24.719) 27.521 3.336 ( 2.620 4.539 -20.864) 21.513 3.408 ( 4.397 7.615 -22.012) 23.703 4.027 ( -1.115 -1.932 5.663) 6.087 4.080 ( 0.220 0.381 5.824) 5.841 4.179 ( -0.387 -0.671 -7.882) 7.920 4.224 ( 0.414 0.716 -7.300) 7.347 4.540 ( -2.629 -4.554 9.365) 10.741 4.731 ( -3.225 -5.586 -9.347) 11.357 4.793 ( -1.777 -3.077 16.095) 16.483 4.921 ( -6.603 -11.436 -1.327) 13.272 5.101 ( -3.782 -6.551 -1.760) 7.767 5.124 ( -2.549 -4.415 -3.565) 6.220 5.320 ( 3.556 6.159 4.684) 8.516 5.343 ( 0.382 0.662 0.216) 0.795 5.610 ( 2.985 5.170 7.579) 9.648 5.812 ( -0.645 -1.117 0.226) 1.309 5.813 ( -0.568 -0.985 1.322) 1.744 5.852 ( 2.740 4.745 -10.425) 11.777 6.007 ( 3.710 6.427 4.048) 8.453 6.189 ( 6.935 12.012 -12.835) 18.897 6.809 ( -0.579 -1.003 2.952) 3.171 6.813 ( 0.957 1.657 4.068) 4.496 6.965 ( 1.667 2.888 1.948) 3.862 6.982 ( 2.281 3.951 0.936) 4.657 7.079 ( 1.282 2.221 -2.561) 3.624 7.166 ( 1.975 3.420 -9.013) 9.840 7.201 ( 4.761 8.245 -3.261) 10.064 7.251 ( 3.524 6.103 -6.811) 9.801 8.037 ( -2.736 -4.738 4.775) 7.262 8.046 ( -2.718 -4.708 4.244) 6.897 8.138 ( -1.549 -2.684 -0.667) 3.170 8.143 ( -1.379 -2.389 -1.749) 3.266 8.365 ( -0.303 -0.525 4.142) 4.186 8.434 ( -2.029 -3.514 -1.192) 4.229 8.545 ( -0.352 -0.610 8.777) 8.805 8.708 ( -0.432 -0.748 -6.313) 6.372 8.794 ( 0.388 0.671 -0.132) 0.786 8.856 ( 1.278 2.213 -4.042) 4.783 8.931 ( -0.226 -0.392 2.882) 2.917 8.964 ( -0.293 -0.507 -0.443) 0.735 9.063 ( 0.731 1.266 -2.172) 2.619 9.066 ( 0.984 1.705 -1.274) 2.345 9.179 ( 1.447 2.506 -1.019) 3.068 9.192 ( 1.325 2.295 -1.998) 3.319 10.030 ( -4.936 -8.550 20.063) 22.360 10.401 ( -7.028 -12.173 -16.326) 21.543 10.886 ( 2.413 4.179 3.488) 5.954 10.891 ( 2.955 5.118 1.036) 6.000 10.964 ( 2.896 5.016 -4.134) 7.116 11.020 ( 3.193 5.530 -8.846) 10.910 12.140 ( -3.771 -6.532 2.457) 7.932 12.216 ( -3.538 -6.128 -4.535) 8.404 12.314 ( -2.697 -4.672 2.279) 5.857 12.323 ( -2.818 -4.880 1.981) 5.973 12.766 ( 1.081 1.873 6.980) 7.308 12.880 ( 1.404 2.431 -4.513) 5.315 15.563 ( -0.025 -0.043 2.404) 2.404 15.594 ( -0.252 -0.436 -0.749) 0.903 18.270 ( 0.678 1.174 2.559) 2.896 18.282 ( 0.870 1.507 5.019) 5.312 18.349 ( 1.283 2.222 -3.184) 4.089 18.430 ( 3.311 5.735 -7.901) 10.309 20.376 ( -1.862 -3.225 12.822) 13.352 20.562 ( -3.489 -6.042 -6.150) 9.301 ======================= Grid point 303 (47/50) ======================= q-point: ( 0.25 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.103 ( 6.872 9.292 17.416) 20.902 3.192 ( 10.121 9.531 19.747) 24.150 3.431 ( 2.818 3.970 -14.564) 15.356 3.583 ( 6.799 6.747 -17.930) 20.328 3.988 ( -1.693 -0.259 7.139) 7.341 4.080 ( 0.056 -2.030 4.782) 5.195 4.179 ( -0.880 2.428 -3.803) 4.596 4.227 ( -1.275 -0.583 -2.621) 2.972 4.399 ( -4.590 -8.683 4.218) 10.689 4.550 ( -6.351 -8.706 -6.594) 12.634 4.644 ( -8.058 -4.045 -1.627) 9.162 4.699 ( -7.020 -8.256 -3.818) 11.490 5.027 ( -1.531 -3.133 2.427) 4.249 5.073 ( -0.506 -5.058 -1.769) 5.382 5.388 ( 0.850 7.088 -0.542) 7.159 5.429 ( 4.683 5.444 -4.156) 8.296 5.740 ( -2.784 -0.742 3.926) 4.870 5.782 ( 2.715 1.135 3.451) 4.535 5.853 ( 4.988 6.207 2.558) 8.364 5.951 ( 2.774 3.980 -4.769) 6.803 6.169 ( 8.566 6.994 12.738) 16.869 6.447 ( 11.052 5.711 -10.040) 15.987 6.777 ( -3.649 1.418 3.902) 5.528 6.829 ( 0.972 -0.127 -0.932) 1.352 6.992 ( -0.304 0.231 3.390) 3.412 7.066 ( 0.148 4.374 -4.088) 5.989 7.164 ( 6.436 2.083 -2.174) 7.106 7.209 ( 1.166 0.836 -5.285) 5.477 7.350 ( 1.145 6.167 -1.171) 6.381 7.370 ( 3.739 6.203 -3.947) 8.249 7.905 ( -6.258 -5.347 5.953) 10.158 7.968 ( -0.436 -5.798 0.066) 5.815 8.071 ( -3.151 -0.481 1.047) 3.355 8.111 ( 0.168 -0.669 -2.050) 2.163 8.341 ( -1.873 -1.491 1.887) 3.048 8.396 ( 1.588 -4.162 -1.965) 4.869 8.542 ( -0.072 1.100 7.670) 7.748 8.695 ( 0.109 -0.804 -5.782) 5.839 8.796 ( -0.403 0.561 1.055) 1.261 8.885 ( 0.014 -0.892 -5.599) 5.670 8.921 ( -1.502 2.583 2.642) 3.989 8.961 ( 0.201 0.849 0.032) 0.873 9.065 ( -0.755 1.757 2.067) 2.816 9.139 ( 4.435 -0.365 -4.221) 6.133 9.206 ( -0.072 0.835 -0.902) 1.231 9.229 ( 0.828 0.927 -2.633) 2.911 9.850 ( -5.210 -7.694 15.562) 18.125 10.120 ( -9.694 -12.852 -10.675) 19.316 10.975 ( 3.168 3.933 3.143) 5.948 11.012 ( 4.311 4.568 -0.824) 6.335 11.078 ( 3.138 6.255 -2.071) 7.298 11.133 ( 3.393 4.604 -7.179) 9.179 12.050 ( -1.579 -2.106 -0.032) 2.633 12.110 ( -2.567 -4.166 -4.602) 6.717 12.208 ( -4.879 -1.730 1.736) 5.460 12.223 ( -4.087 -2.959 1.000) 5.144 12.774 ( 0.350 -2.325 7.726) 8.075 12.889 ( 0.007 -2.714 -3.958) 4.799 15.567 ( 0.239 0.285 1.848) 1.885 15.587 ( -0.208 -0.231 -0.189) 0.364 18.283 ( -0.673 2.269 4.223) 4.841 18.335 ( 3.177 0.526 4.439) 5.484 18.387 ( 0.800 1.625 -1.533) 2.373 18.552 ( 3.792 5.308 -11.815) 13.497 20.309 ( -1.866 -2.754 10.020) 10.557 20.428 ( -4.521 -5.720 -2.107) 7.589 ======================= Grid point 304 (48/50) ======================= q-point: ( 0.38 0.12 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 288 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.285 ( 3.358 6.544 10.373) 12.716 3.440 ( 7.796 4.811 11.975) 15.077 3.489 ( 0.593 1.187 -5.511) 5.669 3.736 ( 4.698 1.009 -11.651) 12.603 3.983 ( -0.294 3.536 6.911) 7.769 4.039 ( -1.393 -1.806 11.663) 11.884 4.114 ( -5.950 -3.193 2.937) 7.363 4.166 ( -5.153 1.903 -2.129) 5.891 4.286 ( 0.101 -4.296 -2.347) 4.896 4.447 ( 1.304 -2.377 -9.745) 10.115 4.504 ( -3.986 -2.431 -7.621) 8.937 4.560 ( -1.253 -4.369 -5.444) 7.092 4.956 ( -1.980 -1.361 1.528) 2.847 5.002 ( -2.594 -2.173 -2.885) 4.447 5.508 ( 4.327 6.291 2.473) 8.026 5.584 ( 4.161 3.796 -4.055) 6.940 5.670 ( -2.800 -0.340 1.712) 3.300 5.756 ( -1.523 -4.330 -5.554) 7.205 5.982 ( 1.302 4.478 0.398) 4.681 6.008 ( 0.075 1.596 -2.143) 2.673 6.433 ( 10.296 5.431 16.020) 19.802 6.599 ( 3.267 -1.570 -0.277) 3.635 6.744 ( -1.660 3.420 6.903) 7.881 6.850 ( -1.583 1.525 -0.036) 2.198 6.990 ( 3.668 -1.942 1.492) 4.411 7.067 ( -2.417 -0.442 -5.096) 5.658 7.232 ( 0.058 2.364 0.197) 2.373 7.279 ( 0.378 4.244 -4.501) 6.197 7.396 ( 1.014 2.882 0.499) 3.096 7.439 ( -0.764 1.201 -3.967) 4.214 7.782 ( -2.756 -0.426 2.444) 3.709 7.871 ( -4.268 -3.000 -5.229) 7.386 8.077 ( 2.299 1.002 2.326) 3.420 8.125 ( 0.715 0.186 -2.333) 2.447 8.296 ( 0.976 -4.877 3.442) 6.049 8.364 ( 1.636 -6.941 -0.398) 7.142 8.559 ( -0.386 2.332 5.101) 5.622 8.698 ( 0.261 0.282 -7.064) 7.074 8.802 ( 1.050 -0.262 0.499) 1.192 8.848 ( -1.326 -1.684 -1.648) 2.704 8.937 ( -1.271 3.611 -0.449) 3.854 8.974 ( -1.755 3.720 -2.227) 4.678 9.072 ( 0.392 -0.008 6.200) 6.212 9.192 ( 1.124 -0.172 -4.479) 4.621 9.209 ( 0.965 0.402 -1.243) 1.624 9.237 ( -0.433 -0.182 -3.290) 3.324 9.742 ( 0.712 -4.788 8.490) 9.773 9.868 ( -4.679 -9.334 -3.285) 10.946 11.053 ( 1.980 1.557 3.010) 3.925 11.106 ( 1.048 3.802 -2.004) 4.423 11.167 ( 0.332 4.441 -1.166) 4.604 11.208 ( 0.872 2.352 -5.284) 5.850 12.029 ( 0.212 -0.832 -2.881) 3.006 12.048 ( -0.773 -2.215 -3.140) 3.919 12.136 ( -3.311 2.263 1.062) 4.148 12.145 ( -3.613 1.717 0.576) 4.042 12.751 ( 1.675 -4.677 7.181) 8.732 12.851 ( 1.115 -5.077 -3.182) 6.094 15.575 ( 0.307 0.307 1.181) 1.258 15.582 ( -0.232 -0.108 0.503) 0.564 18.292 ( -0.944 2.143 5.028) 5.547 18.385 ( 1.871 0.088 -0.413) 1.918 18.405 ( 0.056 0.366 4.408) 4.424 18.643 ( 0.884 3.654 -14.628) 15.103 20.274 ( 0.673 -1.397 6.520) 6.702 20.315 ( -2.559 -3.863 2.411) 5.224 ======================= Grid point 311 (49/50) ======================= q-point: ( 0.25 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 165 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.292 ( 5.066 8.775 10.716) 14.747 3.385 ( 5.250 9.093 12.983) 16.698 3.490 ( 0.810 1.404 -5.909) 6.127 3.700 ( 2.419 4.190 -13.843) 14.664 4.012 ( 1.293 2.240 7.490) 7.923 4.020 ( -2.200 -3.810 11.457) 12.273 4.171 ( -2.452 -4.247 3.623) 6.097 4.225 ( -0.038 -0.066 -0.624) 0.628 4.294 ( 0.303 0.524 -7.463) 7.488 4.408 ( -2.899 -5.021 -9.148) 10.831 4.521 ( -4.317 -7.476 -7.676) 11.552 4.528 ( -3.917 -6.784 -3.156) 8.446 4.998 ( -1.471 -2.548 1.476) 3.291 4.999 ( -0.850 -1.471 0.890) 1.918 5.515 ( 3.305 5.724 -1.246) 6.725 5.546 ( 3.780 6.547 -4.543) 8.819 5.723 ( -1.246 -2.158 0.546) 2.551 5.725 ( -1.301 -2.253 -0.727) 2.701 6.000 ( 0.547 0.947 -1.147) 1.585 6.006 ( 2.112 3.659 -2.288) 4.804 6.370 ( 7.448 12.900 16.819) 22.467 6.565 ( 3.152 5.460 -1.946) 6.598 6.781 ( -0.488 -0.845 4.488) 4.593 6.841 ( 1.243 2.152 -0.936) 2.656 6.953 ( -1.780 -3.083 7.149) 7.987 7.109 ( 0.448 0.776 -9.230) 9.274 7.220 ( 0.296 0.512 -0.400) 0.714 7.292 ( 4.066 7.043 -5.215) 9.661 7.427 ( 0.317 0.549 1.456) 1.588 7.446 ( -0.290 -0.503 -2.522) 2.588 7.829 ( -0.285 -0.493 3.247) 3.297 7.900 ( 0.137 0.238 -3.401) 3.412 8.065 ( -0.356 -0.617 1.003) 1.231 8.080 ( -0.798 -1.382 -0.048) 1.597 8.288 ( -2.749 -4.761 -0.489) 5.519 8.293 ( -2.891 -5.008 -0.361) 5.794 8.568 ( 0.696 1.205 4.845) 5.041 8.691 ( 0.348 0.604 -5.013) 5.061 8.801 ( -0.012 -0.022 -0.050) 0.056 8.855 ( -1.163 -2.014 -3.547) 4.241 8.975 ( 1.362 2.360 2.165) 3.480 9.000 ( 1.741 3.015 1.484) 3.784 9.091 ( -0.046 -0.079 1.771) 1.773 9.158 ( 1.648 2.854 -4.308) 5.425 9.209 ( -0.171 -0.296 -1.380) 1.421 9.236 ( -0.105 -0.182 -3.714) 3.720 9.706 ( -3.305 -5.725 10.136) 12.101 9.859 ( -6.928 -12.000 -4.710) 14.635 11.044 ( 1.724 2.986 4.155) 5.399 11.117 ( 2.830 4.902 -2.930) 6.373 11.189 ( 2.440 4.226 -1.787) 5.197 11.214 ( 1.662 2.879 -4.740) 5.790 12.024 ( -0.444 -0.770 -2.795) 2.933 12.044 ( -1.324 -2.293 -3.438) 4.339 12.191 ( 0.184 0.319 1.909) 1.944 12.196 ( 0.131 0.226 0.192) 0.324 12.699 ( -2.568 -4.448 7.263) 8.896 12.803 ( -2.916 -5.051 -3.482) 6.792 15.574 ( 0.224 0.388 1.342) 1.414 15.583 ( -0.072 -0.126 0.388) 0.414 18.328 ( 0.848 1.469 1.092) 2.017 18.354 ( 0.882 1.527 4.648) 4.971 18.406 ( 0.210 0.364 3.948) 3.970 18.656 ( 2.569 4.449 -15.404) 16.239 20.260 ( -1.075 -1.862 7.419) 7.725 20.317 ( -2.843 -4.924 1.642) 5.918 ======================= Grid point 312 (50/50) ======================= q-point: ( 0.38 0.25 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 164 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.403 ( -2.617 4.532 5.064) 7.282 3.482 ( 0.584 -1.011 -2.043) 2.353 3.502 ( -0.517 0.896 10.611) 10.662 3.739 ( -0.058 0.100 -9.652) 9.653 3.974 ( 0.678 -1.174 13.737) 13.804 4.010 ( 1.704 -2.951 9.016) 9.639 4.168 ( -3.572 6.186 3.296) 7.867 4.207 ( -1.511 2.617 -1.284) 3.283 4.282 ( -1.447 2.505 -5.208) 5.957 4.405 ( 3.394 -5.878 -3.817) 7.787 4.409 ( 1.150 -1.993 -15.604) 15.772 4.456 ( 2.719 -4.709 -6.090) 8.164 4.965 ( -0.738 1.278 1.066) 1.821 4.980 ( 0.323 -0.560 -0.058) 0.649 5.613 ( -0.986 1.707 -0.204) 1.982 5.617 ( -1.211 2.097 0.424) 2.458 5.681 ( 0.507 -0.878 -2.422) 2.626 5.697 ( -0.074 0.128 -3.676) 3.679 6.007 ( 0.168 -0.291 -1.069) 1.121 6.024 ( 0.252 -0.436 -3.077) 3.118 6.538 ( -2.376 4.115 11.019) 12.000 6.617 ( -1.327 2.298 1.986) 3.314 6.796 ( -0.313 0.542 6.597) 6.627 6.836 ( 0.771 -1.335 5.716) 5.920 6.979 ( -0.377 0.653 0.756) 1.068 7.059 ( -0.487 0.844 -3.635) 3.763 7.240 ( 1.537 -2.662 1.697) 3.511 7.365 ( -1.974 3.418 -4.842) 6.247 7.385 ( 0.683 -1.184 3.231) 3.508 7.433 ( 1.140 -1.974 -5.980) 6.400 7.870 ( -4.470 7.743 -0.402) 8.949 7.905 ( -3.402 5.893 -2.908) 7.400 8.065 ( 1.923 -3.330 -0.298) 3.857 8.077 ( 3.560 -6.166 -1.645) 7.308 8.202 ( 1.199 -2.077 1.057) 2.621 8.232 ( 2.660 -4.608 -0.781) 5.378 8.581 ( -0.114 0.198 4.184) 4.190 8.703 ( -0.060 0.105 -6.439) 6.440 8.803 ( -0.277 0.480 0.496) 0.744 8.826 ( 0.465 -0.805 -1.031) 1.388 9.007 ( -1.618 2.802 0.517) 3.277 9.036 ( -0.831 1.440 -1.714) 2.387 9.082 ( -0.590 1.023 6.497) 6.604 9.198 ( -0.298 0.517 -2.725) 2.789 9.215 ( 0.584 -1.011 -2.505) 2.763 9.223 ( -0.211 0.366 -5.576) 5.592 9.659 ( 1.482 -2.567 5.186) 5.973 9.708 ( 3.076 -5.328 0.657) 6.187 11.078 ( -0.446 0.772 4.868) 4.949 11.175 ( -1.313 2.275 -4.401) 5.125 11.231 ( -0.965 1.672 -2.005) 2.783 11.239 ( -0.363 0.628 -2.998) 3.085 12.016 ( 0.186 -0.322 -3.656) 3.675 12.021 ( 0.374 -0.647 -3.615) 3.692 12.205 ( -1.871 3.241 1.108) 3.903 12.206 ( -1.804 3.125 1.364) 3.858 12.643 ( 2.593 -4.491 6.759) 8.519 12.740 ( 2.579 -4.467 -3.275) 6.110 15.580 ( -0.042 0.073 0.961) 0.965 15.581 ( -0.029 0.050 0.819) 0.821 18.339 ( -1.291 2.236 1.448) 2.960 18.378 ( 0.579 -1.003 -3.246) 3.447 18.407 ( -0.014 0.025 12.589) 12.589 18.705 ( -1.122 1.943 -17.083) 17.230 20.248 ( 0.762 -1.319 5.115) 5.337 20.255 ( 0.762 -1.320 4.584) 4.831 =================== 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 3/38016 10.0 14259.797 14259.797 14661.354 0.000 0.000 0.000 3/38016 20.0 2003.390 2003.390 1963.392 0.000 0.000 0.000 3/38016 30.0 443.764 443.764 442.124 0.000 0.000 0.000 3/38016 40.0 160.084 160.084 162.104 0.000 0.000 0.000 3/38016 50.0 77.542 77.542 79.492 0.000 0.000 0.000 3/38016 60.0 45.249 45.249 46.939 0.000 0.000 0.000 3/38016 70.0 29.889 29.889 31.363 0.000 0.000 0.000 3/38016 80.0 21.512 21.512 22.814 0.000 0.000 -0.000 3/38016 90.0 16.462 16.462 17.627 0.000 0.000 -0.000 3/38016 100.0 13.179 13.179 14.234 0.000 0.000 -0.000 3/38016 110.0 10.916 10.916 11.879 0.000 0.000 -0.000 3/38016 120.0 9.281 9.281 10.169 0.000 0.000 -0.000 3/38016 130.0 8.056 8.056 8.879 0.000 0.000 -0.000 3/38016 140.0 7.108 7.108 7.877 0.000 0.000 -0.000 3/38016 150.0 6.357 6.357 7.079 0.000 0.000 -0.000 3/38016 160.0 5.749 5.749 6.429 0.000 0.000 -0.000 3/38016 170.0 5.246 5.246 5.891 0.000 0.000 -0.000 3/38016 180.0 4.826 4.826 5.439 0.000 0.000 -0.000 3/38016 190.0 4.468 4.468 5.053 0.000 0.000 -0.000 3/38016 200.0 4.161 4.161 4.720 0.000 0.000 -0.000 3/38016 210.0 3.895 3.895 4.430 0.000 0.000 -0.000 3/38016 220.0 3.661 3.661 4.175 0.000 0.000 -0.000 3/38016 230.0 3.455 3.455 3.949 0.000 0.000 -0.000 3/38016 240.0 3.271 3.271 3.748 0.000 0.000 -0.000 3/38016 250.0 3.107 3.107 3.567 0.000 0.000 -0.000 3/38016 260.0 2.959 2.959 3.403 0.000 0.000 -0.000 3/38016 270.0 2.824 2.824 3.255 0.000 0.000 -0.000 3/38016 280.0 2.702 2.702 3.119 0.000 0.000 -0.000 3/38016 290.0 2.591 2.591 2.995 0.000 0.000 -0.000 3/38016 300.0 2.488 2.488 2.881 0.000 0.000 -0.000 3/38016 310.0 2.394 2.394 2.776 0.000 0.000 -0.000 3/38016 320.0 2.307 2.307 2.678 0.000 0.000 -0.000 3/38016 330.0 2.226 2.226 2.587 0.000 0.000 -0.000 3/38016 340.0 2.151 2.151 2.503 0.000 0.000 -0.000 3/38016 350.0 2.081 2.081 2.424 0.000 0.000 -0.000 3/38016 360.0 2.016 2.016 2.350 0.000 0.000 -0.000 3/38016 370.0 1.954 1.954 2.281 0.000 0.000 -0.000 3/38016 380.0 1.897 1.897 2.215 0.000 0.000 -0.000 3/38016 390.0 1.842 1.842 2.154 0.000 0.000 -0.000 3/38016 400.0 1.791 1.791 2.096 0.000 0.000 -0.000 3/38016 410.0 1.743 1.743 2.041 0.000 0.000 -0.000 3/38016 420.0 1.698 1.698 1.989 0.000 0.000 -0.000 3/38016 430.0 1.654 1.654 1.940 0.000 0.000 -0.000 3/38016 440.0 1.613 1.613 1.893 0.000 0.000 -0.000 3/38016 450.0 1.574 1.574 1.848 0.000 0.000 -0.000 3/38016 460.0 1.537 1.537 1.806 0.000 0.000 -0.000 3/38016 470.0 1.502 1.502 1.765 0.000 0.000 -0.000 3/38016 480.0 1.468 1.468 1.726 0.000 0.000 -0.000 3/38016 490.0 1.436 1.436 1.689 0.000 0.000 -0.000 3/38016 500.0 1.405 1.405 1.654 0.000 0.000 -0.000 3/38016 510.0 1.376 1.376 1.620 0.000 0.000 -0.000 3/38016 520.0 1.348 1.348 1.587 0.000 0.000 -0.000 3/38016 530.0 1.321 1.321 1.556 0.000 0.000 -0.000 3/38016 540.0 1.295 1.295 1.526 0.000 0.000 -0.000 3/38016 550.0 1.270 1.270 1.497 0.000 0.000 -0.000 3/38016 560.0 1.246 1.246 1.469 0.000 0.000 -0.000 3/38016 570.0 1.223 1.223 1.443 0.000 0.000 -0.000 3/38016 580.0 1.201 1.201 1.417 0.000 0.000 -0.000 3/38016 590.0 1.179 1.179 1.392 0.000 0.000 -0.000 3/38016 600.0 1.159 1.159 1.368 0.000 0.000 -0.000 3/38016 610.0 1.139 1.139 1.345 0.000 0.000 -0.000 3/38016 620.0 1.120 1.120 1.323 0.000 0.000 -0.000 3/38016 630.0 1.101 1.101 1.301 0.000 0.000 -0.000 3/38016 640.0 1.083 1.083 1.280 0.000 0.000 -0.000 3/38016 650.0 1.066 1.066 1.260 0.000 0.000 -0.000 3/38016 660.0 1.049 1.049 1.240 0.000 0.000 -0.000 3/38016 670.0 1.033 1.033 1.221 0.000 0.000 -0.000 3/38016 680.0 1.017 1.017 1.203 0.000 0.000 -0.000 3/38016 690.0 1.001 1.001 1.185 0.000 0.000 -0.000 3/38016 700.0 0.987 0.987 1.168 0.000 0.000 -0.000 3/38016 710.0 0.972 0.972 1.151 0.000 0.000 -0.000 3/38016 720.0 0.958 0.958 1.135 0.000 0.000 -0.000 3/38016 730.0 0.945 0.945 1.119 0.000 0.000 -0.000 3/38016 740.0 0.932 0.932 1.103 0.000 0.000 -0.000 3/38016 750.0 0.919 0.919 1.088 0.000 0.000 -0.000 3/38016 760.0 0.906 0.906 1.074 0.000 0.000 -0.000 3/38016 770.0 0.894 0.894 1.059 0.000 0.000 -0.000 3/38016 780.0 0.882 0.882 1.046 0.000 0.000 -0.000 3/38016 790.0 0.871 0.871 1.032 0.000 0.000 -0.000 3/38016 800.0 0.860 0.860 1.019 0.000 0.000 -0.000 3/38016 810.0 0.849 0.849 1.006 0.000 0.000 -0.000 3/38016 820.0 0.838 0.838 0.994 0.000 0.000 -0.000 3/38016 830.0 0.828 0.828 0.981 0.000 0.000 -0.000 3/38016 840.0 0.818 0.818 0.970 0.000 0.000 -0.000 3/38016 850.0 0.808 0.808 0.958 0.000 0.000 -0.000 3/38016 860.0 0.798 0.798 0.947 0.000 0.000 -0.000 3/38016 870.0 0.789 0.789 0.936 0.000 0.000 -0.000 3/38016 880.0 0.780 0.780 0.925 0.000 0.000 -0.000 3/38016 890.0 0.771 0.771 0.914 0.000 0.000 -0.000 3/38016 900.0 0.762 0.762 0.904 0.000 0.000 -0.000 3/38016 910.0 0.753 0.753 0.894 0.000 0.000 -0.000 3/38016 920.0 0.745 0.745 0.884 0.000 0.000 -0.000 3/38016 930.0 0.737 0.737 0.874 0.000 0.000 -0.000 3/38016 940.0 0.729 0.729 0.865 0.000 0.000 -0.000 3/38016 950.0 0.721 0.721 0.856 0.000 0.000 -0.000 3/38016 960.0 0.713 0.713 0.847 0.000 0.000 -0.000 3/38016 970.0 0.706 0.706 0.838 0.000 0.000 -0.000 3/38016 980.0 0.698 0.698 0.829 0.000 0.000 -0.000 3/38016 990.0 0.691 0.691 0.821 0.000 0.000 -0.000 3/38016 1000.0 0.684 0.684 0.813 0.000 0.000 -0.000 3/38016 Thermal conductivity related properties were written into "kappa-m889.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 23:46:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|