----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 23:04:49]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.242510799999999 4.242510799999999 4.242510799999999 b 4.242510799999999 -4.242510799999999 4.242510799999999 c 4.242510799999999 4.242510799999999 -4.242510799999999 Atomic positions (fractional): *1 N 0.28328269321879 0.28328269321879 0.71117359486094 14.007 2 N 0.71117359486094 0.28328269321879 0.28328269321879 14.007 3 N 0.57210909835786 0.57210909835786 0.28882640513906 14.007 4 N 0.57210909835786 0.28882640513906 0.57210909835786 14.007 5 N 0.71671730678121 0.00000000000000 0.42789090164214 14.007 6 N 0.71671730678121 0.42789090164214 0.00000000000000 14.007 7 N 0.28882640513906 0.57210909835786 0.57210909835786 14.007 8 N 0.00000000000000 0.42789090164214 0.71671730678121 14.007 9 N 0.00000000000000 0.71671730678121 0.42789090164214 14.007 10 N 0.42789090164214 0.00000000000000 0.71671730678121 14.007 11 N 0.28328269321879 0.71117359486094 0.28328269321879 14.007 12 N 0.42789090164214 0.71671730678121 0.00000000000000 14.007 *13 P 0.75000000000000 0.50000000000000 0.25000000000000 30.974 14 P 0.25000000000000 0.50000000000000 0.75000000000000 30.974 15 P 0.50000000000000 0.25000000000000 0.75000000000000 30.974 16 P 0.50000000000000 0.75000000000000 0.25000000000000 30.974 17 P 0.75000000000000 0.25000000000000 0.50000000000000 30.974 18 P 0.25000000000000 0.75000000000000 0.50000000000000 30.974 *19 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 *20 Cd 0.00000000000000 0.00000000000000 0.66529135430365 112.411 21 Cd 0.00000000000000 0.66529135430365 0.00000000000000 112.411 22 Cd 0.66529135430365 0.00000000000000 0.00000000000000 112.411 23 Cd 0.33470864569635 0.33470864569635 0.33470864569635 112.411 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.485021599999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.485021599999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.485021599999998 Atomic positions (fractional): *1 N 0.35558679743047 0.35558679743047 0.92769589578833 14.007 > 1 2 N 0.42769589578833 0.85558679743047 0.85558679743047 14.007 > 2 3 N 0.14441320256953 0.14441320256953 0.42769589578833 14.007 > 3 4 N 0.14441320256953 0.42769589578833 0.14441320256953 14.007 > 4 5 N 0.35558679743047 0.07230410421167 0.64441320256953 14.007 > 5 6 N 0.85558679743047 0.14441320256953 0.57230410421167 14.007 > 6 7 N 0.42769589578833 0.14441320256953 0.14441320256953 14.007 > 7 8 N 0.57230410421167 0.14441320256953 0.85558679743047 14.007 > 8 9 N 0.07230410421167 0.35558679743047 0.64441320256953 14.007 > 9 10 N 0.14441320256953 0.57230410421167 0.85558679743047 14.007 > 10 11 N 0.85558679743047 0.42769589578833 0.85558679743047 14.007 > 11 12 N 0.14441320256953 0.85558679743047 0.57230410421167 14.007 > 12 13 N 0.85558679743047 0.85558679743047 0.42769589578833 14.007 > 1 14 N 0.92769589578833 0.35558679743047 0.35558679743047 14.007 > 2 15 N 0.64441320256953 0.64441320256953 0.92769589578833 14.007 > 3 16 N 0.64441320256953 0.92769589578833 0.64441320256953 14.007 > 4 17 N 0.85558679743047 0.57230410421167 0.14441320256953 14.007 > 5 18 N 0.35558679743047 0.64441320256953 0.07230410421167 14.007 > 6 19 N 0.92769589578833 0.64441320256953 0.64441320256953 14.007 > 7 20 N 0.07230410421167 0.64441320256953 0.35558679743047 14.007 > 8 21 N 0.57230410421167 0.85558679743047 0.14441320256953 14.007 > 9 22 N 0.64441320256953 0.07230410421167 0.35558679743047 14.007 > 10 23 N 0.35558679743047 0.92769589578833 0.35558679743047 14.007 > 11 24 N 0.64441320256953 0.35558679743047 0.07230410421167 14.007 > 12 *25 P 0.00000000000000 0.25000000000000 0.50000000000000 30.974 > 13 26 P 0.50000000000000 0.25000000000000 0.00000000000000 30.974 > 14 27 P 0.25000000000000 0.50000000000000 0.00000000000000 30.974 > 15 28 P 0.25000000000000 0.00000000000000 0.50000000000000 30.974 > 16 29 P 0.50000000000000 0.00000000000000 0.75000000000000 30.974 > 17 30 P 0.00000000000000 0.50000000000000 0.75000000000000 30.974 > 18 31 P 0.50000000000000 0.75000000000000 0.00000000000000 30.974 > 13 32 P 0.00000000000000 0.75000000000000 0.50000000000000 30.974 > 14 33 P 0.75000000000000 0.00000000000000 0.50000000000000 30.974 > 15 34 P 0.75000000000000 0.50000000000000 0.00000000000000 30.974 > 16 35 P 0.00000000000000 0.50000000000000 0.25000000000000 30.974 > 17 36 P 0.50000000000000 0.00000000000000 0.25000000000000 30.974 > 18 *37 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 19 38 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 19 *39 Cd 0.33264567715182 0.33264567715182 0.66735432284818 112.411 > 20 40 Cd 0.83264567715182 0.16735432284818 0.83264567715182 112.411 > 21 41 Cd 0.16735432284818 0.83264567715182 0.83264567715182 112.411 > 22 42 Cd 0.16735432284818 0.16735432284818 0.16735432284818 112.411 > 23 43 Cd 0.83264567715182 0.83264567715182 0.16735432284818 112.411 > 20 44 Cd 0.33264567715182 0.66735432284818 0.33264567715182 112.411 > 21 45 Cd 0.66735432284818 0.33264567715182 0.33264567715182 112.411 > 22 46 Cd 0.66735432284818 0.66735432284818 0.66735432284818 112.411 > 23 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.485021599999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.485021599999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.485021599999998 Atomic positions (fractional): *1 N 0.35558679743047 0.35558679743047 0.92769589578833 14.007 > 1 2 N 0.42769589578833 0.85558679743047 0.85558679743047 14.007 > 2 3 N 0.14441320256953 0.14441320256953 0.42769589578833 14.007 > 3 4 N 0.14441320256953 0.42769589578833 0.14441320256953 14.007 > 4 5 N 0.35558679743047 0.07230410421167 0.64441320256953 14.007 > 5 6 N 0.85558679743047 0.14441320256953 0.57230410421167 14.007 > 6 7 N 0.42769589578833 0.14441320256953 0.14441320256953 14.007 > 7 8 N 0.57230410421167 0.14441320256953 0.85558679743047 14.007 > 8 9 N 0.07230410421167 0.35558679743047 0.64441320256953 14.007 > 9 10 N 0.14441320256953 0.57230410421167 0.85558679743047 14.007 > 10 11 N 0.85558679743047 0.42769589578833 0.85558679743047 14.007 > 11 12 N 0.14441320256953 0.85558679743047 0.57230410421167 14.007 > 12 13 N 0.85558679743047 0.85558679743047 0.42769589578833 14.007 > 1 14 N 0.92769589578833 0.35558679743047 0.35558679743047 14.007 > 2 15 N 0.64441320256953 0.64441320256953 0.92769589578833 14.007 > 3 16 N 0.64441320256953 0.92769589578833 0.64441320256953 14.007 > 4 17 N 0.85558679743047 0.57230410421167 0.14441320256953 14.007 > 5 18 N 0.35558679743047 0.64441320256953 0.07230410421167 14.007 > 6 19 N 0.92769589578833 0.64441320256953 0.64441320256953 14.007 > 7 20 N 0.07230410421167 0.64441320256953 0.35558679743047 14.007 > 8 21 N 0.57230410421167 0.85558679743047 0.14441320256953 14.007 > 9 22 N 0.64441320256953 0.07230410421167 0.35558679743047 14.007 > 10 23 N 0.35558679743047 0.92769589578833 0.35558679743047 14.007 > 11 24 N 0.64441320256953 0.35558679743047 0.07230410421167 14.007 > 12 *25 P 0.00000000000000 0.25000000000000 0.50000000000000 30.974 > 13 26 P 0.50000000000000 0.25000000000000 0.00000000000000 30.974 > 14 27 P 0.25000000000000 0.50000000000000 0.00000000000000 30.974 > 15 28 P 0.25000000000000 0.00000000000000 0.50000000000000 30.974 > 16 29 P 0.50000000000000 0.00000000000000 0.75000000000000 30.974 > 17 30 P 0.00000000000000 0.50000000000000 0.75000000000000 30.974 > 18 31 P 0.50000000000000 0.75000000000000 0.00000000000000 30.974 > 13 32 P 0.00000000000000 0.75000000000000 0.50000000000000 30.974 > 14 33 P 0.75000000000000 0.00000000000000 0.50000000000000 30.974 > 15 34 P 0.75000000000000 0.50000000000000 0.00000000000000 30.974 > 16 35 P 0.00000000000000 0.50000000000000 0.25000000000000 30.974 > 17 36 P 0.50000000000000 0.00000000000000 0.25000000000000 30.974 > 18 *37 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 19 38 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 19 *39 Cd 0.33264567715182 0.33264567715182 0.66735432284818 112.411 > 20 40 Cd 0.83264567715182 0.16735432284818 0.83264567715182 112.411 > 21 41 Cd 0.16735432284818 0.83264567715182 0.83264567715182 112.411 > 22 42 Cd 0.16735432284818 0.16735432284818 0.16735432284818 112.411 > 23 43 Cd 0.83264567715182 0.83264567715182 0.16735432284818 112.411 > 20 44 Cd 0.33264567715182 0.66735432284818 0.33264567715182 112.411 > 21 45 Cd 0.66735432284818 0.33264567715182 0.33264567715182 112.411 > 22 46 Cd 0.66735432284818 0.66735432284818 0.66735432284818 112.411 > 23 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5805854 0.0000000 0.0000000 0.0000000 4.5805854 0.0000000 0.0000000 0.0000000 4.5805854 -------------------------- Born effective charges -------------------------- 1 N -2.7491769 1.1360859 -0.1546845 1.1360859 -2.7491769 -0.1546845 -0.0831959 -0.0831959 -2.2962255 2 N -2.2962255 -0.0831959 -0.0831959 -0.1546845 -2.7491769 1.1360859 -0.1546845 1.1360859 -2.7491769 3 N -2.7491769 1.1360859 0.1546845 1.1360859 -2.7491769 0.1546845 0.0831959 0.0831959 -2.2962255 4 N -2.7491769 0.1546845 1.1360859 0.0831959 -2.2962255 0.0831959 1.1360859 0.1546845 -2.7491769 5 N -2.7491769 0.1546845 -1.1360859 0.0831959 -2.2962255 -0.0831959 -1.1360859 -0.1546845 -2.7491769 6 N -2.7491769 -1.1360859 0.1546845 -1.1360859 -2.7491769 -0.1546845 0.0831959 -0.0831959 -2.2962255 7 N -2.2962255 0.0831959 0.0831959 0.1546845 -2.7491769 1.1360859 0.1546845 1.1360859 -2.7491769 8 N -2.2962255 -0.0831959 0.0831959 -0.1546845 -2.7491769 -1.1360859 0.1546845 -1.1360859 -2.7491769 9 N -2.2962255 0.0831959 -0.0831959 0.1546845 -2.7491769 -1.1360859 -0.1546845 -1.1360859 -2.7491769 10 N -2.7491769 -0.1546845 -1.1360859 -0.0831959 -2.2962255 0.0831959 -1.1360859 0.1546845 -2.7491769 11 N -2.7491769 -0.1546845 1.1360859 -0.0831959 -2.2962255 -0.0831959 1.1360859 -0.1546845 -2.7491769 12 N -2.7491769 -1.1360859 -0.1546845 -1.1360859 -2.7491769 0.1546845 -0.0831959 0.0831959 -2.2962255 13 P 3.8161189 0.0000000 -0.0381847 -0.0000000 4.3021439 -0.0000000 0.0381847 -0.0000000 3.8161189 14 P 3.8161189 0.0000000 0.0381847 -0.0000000 4.3021439 -0.0000000 -0.0381847 -0.0000000 3.8161189 15 P 4.3021439 0.0000000 0.0000000 -0.0000000 3.8161189 0.0381847 -0.0000000 -0.0381847 3.8161189 16 P 4.3021439 0.0000000 0.0000000 -0.0000000 3.8161189 -0.0381847 -0.0000000 0.0381847 3.8161189 17 P 3.8161189 -0.0381847 0.0000000 0.0381847 3.8161189 -0.0000000 -0.0000000 -0.0000000 4.3021439 18 P 3.8161189 0.0381847 0.0000000 -0.0381847 3.8161189 -0.0000000 -0.0000000 -0.0000000 4.3021439 19 S -1.4750988 0.0000000 0.0000000 -0.0000000 -1.4750988 -0.0000000 -0.0000000 -0.0000000 -1.4750988 20 Cd 2.1961631 0.0545071 -0.0545071 0.0545071 2.1961631 -0.0545071 -0.0545071 -0.0545071 2.1961631 21 Cd 2.1961631 -0.0545071 0.0545071 -0.0545071 2.1961631 -0.0545071 0.0545071 -0.0545071 2.1961631 22 Cd 2.1961631 -0.0545071 -0.0545071 -0.0545071 2.1961631 0.0545071 -0.0545071 0.0545071 2.1961631 23 Cd 2.1961631 0.0545071 0.0545071 0.0545071 2.1961631 0.0545071 0.0545071 0.0545071 2.1961631 ---------------------------------------------------------------------------- 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: 138/138 Permutation basis: 5613/5613 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 235 Number of blocks in projector: 235 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 140 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 95 Use standard eigh solver. Tree of FC basis block matrices: - (235, 224), data: False |-- (95, 89), data: True |-- (140, 135), data: True ----- Solver_atoms: 1 -- 46 / 46 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 160 - Time: 0.055 Solver_block: 160 / 160 - Time: 0.035 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.092 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 138/138 Permutation basis: 5613/5613 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 235 Number of blocks in projector: 235 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 140 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 95 Use standard eigh solver. Tree of FC basis block matrices: - (235, 224), data: False |-- (95, 89), data: True |-- (140, 135), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) 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 2026-01-07 23:04:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:04:52]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.242510799999999 4.242510799999999 4.242510799999999 b 4.242510799999999 -4.242510799999999 4.242510799999999 c 4.242510799999999 4.242510799999999 -4.242510799999999 Atomic positions (fractional): 1 N 0.28328269321879 0.28328269321879 0.71117359486094 14.007 2 N 0.71117359486094 0.28328269321879 0.28328269321879 14.007 3 N 0.57210909835786 0.57210909835786 0.28882640513906 14.007 4 N 0.57210909835786 0.28882640513906 0.57210909835786 14.007 5 N 0.71671730678121 0.00000000000000 0.42789090164214 14.007 6 N 0.71671730678121 0.42789090164214 0.00000000000000 14.007 7 N 0.28882640513906 0.57210909835786 0.57210909835786 14.007 8 N 0.00000000000000 0.42789090164214 0.71671730678121 14.007 9 N 0.00000000000000 0.71671730678121 0.42789090164214 14.007 10 N 0.42789090164214 0.00000000000000 0.71671730678121 14.007 11 N 0.28328269321879 0.71117359486094 0.28328269321879 14.007 12 N 0.42789090164214 0.71671730678121 0.00000000000000 14.007 13 P 0.75000000000000 0.50000000000000 0.25000000000000 30.974 14 P 0.25000000000000 0.50000000000000 0.75000000000000 30.974 15 P 0.50000000000000 0.25000000000000 0.75000000000000 30.974 16 P 0.50000000000000 0.75000000000000 0.25000000000000 30.974 17 P 0.75000000000000 0.25000000000000 0.50000000000000 30.974 18 P 0.25000000000000 0.75000000000000 0.50000000000000 30.974 19 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 20 Cd 0.00000000000000 0.00000000000000 0.66529135430365 112.411 21 Cd 0.00000000000000 0.66529135430365 0.00000000000000 112.411 22 Cd 0.66529135430365 0.00000000000000 0.00000000000000 112.411 23 Cd 0.33470864569635 0.33470864569635 0.33470864569635 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.485021599999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.485021599999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.485021599999998 Atomic positions (fractional): 1 N 0.35558679743047 0.35558679743047 0.92769589578833 14.007 > 1 2 N 0.42769589578833 0.85558679743047 0.85558679743047 14.007 > 2 3 N 0.14441320256953 0.14441320256953 0.42769589578833 14.007 > 3 4 N 0.14441320256953 0.42769589578833 0.14441320256953 14.007 > 4 5 N 0.35558679743047 0.07230410421167 0.64441320256953 14.007 > 5 6 N 0.85558679743047 0.14441320256953 0.57230410421167 14.007 > 6 7 N 0.42769589578833 0.14441320256953 0.14441320256953 14.007 > 7 8 N 0.57230410421167 0.14441320256953 0.85558679743047 14.007 > 8 9 N 0.07230410421167 0.35558679743047 0.64441320256953 14.007 > 9 10 N 0.14441320256953 0.57230410421167 0.85558679743047 14.007 > 10 11 N 0.85558679743047 0.42769589578833 0.85558679743047 14.007 > 11 12 N 0.14441320256953 0.85558679743047 0.57230410421167 14.007 > 12 13 N 0.85558679743047 0.85558679743047 0.42769589578833 14.007 > 1 14 N 0.92769589578833 0.35558679743047 0.35558679743047 14.007 > 2 15 N 0.64441320256953 0.64441320256953 0.92769589578833 14.007 > 3 16 N 0.64441320256953 0.92769589578833 0.64441320256953 14.007 > 4 17 N 0.85558679743047 0.57230410421167 0.14441320256953 14.007 > 5 18 N 0.35558679743047 0.64441320256953 0.07230410421167 14.007 > 6 19 N 0.92769589578833 0.64441320256953 0.64441320256953 14.007 > 7 20 N 0.07230410421167 0.64441320256953 0.35558679743047 14.007 > 8 21 N 0.57230410421167 0.85558679743047 0.14441320256953 14.007 > 9 22 N 0.64441320256953 0.07230410421167 0.35558679743047 14.007 > 10 23 N 0.35558679743047 0.92769589578833 0.35558679743047 14.007 > 11 24 N 0.64441320256953 0.35558679743047 0.07230410421167 14.007 > 12 25 P 0.00000000000000 0.25000000000000 0.50000000000000 30.974 > 25 26 P 0.50000000000000 0.25000000000000 0.00000000000000 30.974 > 26 27 P 0.25000000000000 0.50000000000000 0.00000000000000 30.974 > 27 28 P 0.25000000000000 0.00000000000000 0.50000000000000 30.974 > 28 29 P 0.50000000000000 0.00000000000000 0.75000000000000 30.974 > 29 30 P 0.00000000000000 0.50000000000000 0.75000000000000 30.974 > 30 31 P 0.50000000000000 0.75000000000000 0.00000000000000 30.974 > 25 32 P 0.00000000000000 0.75000000000000 0.50000000000000 30.974 > 26 33 P 0.75000000000000 0.00000000000000 0.50000000000000 30.974 > 27 34 P 0.75000000000000 0.50000000000000 0.00000000000000 30.974 > 28 35 P 0.00000000000000 0.50000000000000 0.25000000000000 30.974 > 29 36 P 0.50000000000000 0.00000000000000 0.25000000000000 30.974 > 30 37 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 37 38 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 37 39 Cd 0.33264567715182 0.33264567715182 0.66735432284818 112.411 > 39 40 Cd 0.83264567715182 0.16735432284818 0.83264567715182 112.411 > 40 41 Cd 0.16735432284818 0.83264567715182 0.83264567715182 112.411 > 41 42 Cd 0.16735432284818 0.16735432284818 0.16735432284818 112.411 > 42 43 Cd 0.83264567715182 0.83264567715182 0.16735432284818 112.411 > 39 44 Cd 0.33264567715182 0.66735432284818 0.33264567715182 112.411 > 40 45 Cd 0.66735432284818 0.33264567715182 0.33264567715182 112.411 > 41 46 Cd 0.66735432284818 0.66735432284818 0.66735432284818 112.411 > 42 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.5805854 0.0000000 0.0000000 0.0000000 4.5805854 0.0000000 0.0000000 0.0000000 4.5805854 -------------------------- Born effective charges -------------------------- 1 N -2.7491769 1.1360859 -0.1546845 1.1360859 -2.7491769 -0.1546845 -0.0831959 -0.0831959 -2.2962255 2 N -2.2962255 -0.0831959 -0.0831959 -0.1546845 -2.7491769 1.1360859 -0.1546845 1.1360859 -2.7491769 3 N -2.7491769 1.1360859 0.1546845 1.1360859 -2.7491769 0.1546845 0.0831959 0.0831959 -2.2962255 4 N -2.7491769 0.1546845 1.1360859 0.0831959 -2.2962255 0.0831959 1.1360859 0.1546845 -2.7491769 5 N -2.7491769 0.1546845 -1.1360859 0.0831959 -2.2962255 -0.0831959 -1.1360859 -0.1546845 -2.7491769 6 N -2.7491769 -1.1360859 0.1546845 -1.1360859 -2.7491769 -0.1546845 0.0831959 -0.0831959 -2.2962255 7 N -2.2962255 0.0831959 0.0831959 0.1546845 -2.7491769 1.1360859 0.1546845 1.1360859 -2.7491769 8 N -2.2962255 -0.0831959 0.0831959 -0.1546845 -2.7491769 -1.1360859 0.1546845 -1.1360859 -2.7491769 9 N -2.2962255 0.0831959 -0.0831959 0.1546845 -2.7491769 -1.1360859 -0.1546845 -1.1360859 -2.7491769 10 N -2.7491769 -0.1546845 -1.1360859 -0.0831959 -2.2962255 0.0831959 -1.1360859 0.1546845 -2.7491769 11 N -2.7491769 -0.1546845 1.1360859 -0.0831959 -2.2962255 -0.0831959 1.1360859 -0.1546845 -2.7491769 12 N -2.7491769 -1.1360859 -0.1546845 -1.1360859 -2.7491769 0.1546845 -0.0831959 0.0831959 -2.2962255 13 P 3.8161189 0.0000000 -0.0381847 -0.0000000 4.3021439 -0.0000000 0.0381847 -0.0000000 3.8161189 14 P 3.8161189 0.0000000 0.0381847 -0.0000000 4.3021439 -0.0000000 -0.0381847 -0.0000000 3.8161189 15 P 4.3021439 0.0000000 0.0000000 -0.0000000 3.8161189 0.0381847 -0.0000000 -0.0381847 3.8161189 16 P 4.3021439 0.0000000 0.0000000 -0.0000000 3.8161189 -0.0381847 -0.0000000 0.0381847 3.8161189 17 P 3.8161189 -0.0381847 0.0000000 0.0381847 3.8161189 -0.0000000 -0.0000000 -0.0000000 4.3021439 18 P 3.8161189 0.0381847 0.0000000 -0.0381847 3.8161189 -0.0000000 -0.0000000 -0.0000000 4.3021439 19 S -1.4750988 0.0000000 0.0000000 -0.0000000 -1.4750988 -0.0000000 -0.0000000 -0.0000000 -1.4750988 20 Cd 2.1961631 0.0545071 -0.0545071 0.0545071 2.1961631 -0.0545071 -0.0545071 -0.0545071 2.1961631 21 Cd 2.1961631 -0.0545071 0.0545071 -0.0545071 2.1961631 -0.0545071 0.0545071 -0.0545071 2.1961631 22 Cd 2.1961631 -0.0545071 -0.0545071 -0.0545071 2.1961631 0.0545071 -0.0545071 0.0545071 2.1961631 23 Cd 2.1961631 0.0545071 0.0545071 0.0545071 2.1961631 0.0545071 0.0545071 0.0545071 2.1961631 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 39, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000045 (zxy) -0.00000045 (zxy) -0.00000045 (zyx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000001 (xy) -0.00000001 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:04:55]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 23:04:56]------------------------- 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 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.242510799999999 4.242510799999999 4.242510799999999 b 4.242510799999999 -4.242510799999999 4.242510799999999 c 4.242510799999999 4.242510799999999 -4.242510799999999 Atomic positions (fractional): 1 N 0.28328269321879 0.28328269321879 0.71117359486094 14.007 2 N 0.71117359486094 0.28328269321879 0.28328269321879 14.007 3 N 0.57210909835786 0.57210909835786 0.28882640513906 14.007 4 N 0.57210909835786 0.28882640513906 0.57210909835786 14.007 5 N 0.71671730678121 0.00000000000000 0.42789090164214 14.007 6 N 0.71671730678121 0.42789090164214 0.00000000000000 14.007 7 N 0.28882640513906 0.57210909835786 0.57210909835786 14.007 8 N 0.00000000000000 0.42789090164214 0.71671730678121 14.007 9 N 0.00000000000000 0.71671730678121 0.42789090164214 14.007 10 N 0.42789090164214 0.00000000000000 0.71671730678121 14.007 11 N 0.28328269321879 0.71117359486094 0.28328269321879 14.007 12 N 0.42789090164214 0.71671730678121 0.00000000000000 14.007 13 P 0.75000000000000 0.50000000000000 0.25000000000000 30.974 14 P 0.25000000000000 0.50000000000000 0.75000000000000 30.974 15 P 0.50000000000000 0.25000000000000 0.75000000000000 30.974 16 P 0.50000000000000 0.75000000000000 0.25000000000000 30.974 17 P 0.75000000000000 0.25000000000000 0.50000000000000 30.974 18 P 0.25000000000000 0.75000000000000 0.50000000000000 30.974 19 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 20 Cd 0.00000000000000 0.00000000000000 0.66529135430365 112.411 21 Cd 0.00000000000000 0.66529135430365 0.00000000000000 112.411 22 Cd 0.66529135430365 0.00000000000000 0.00000000000000 112.411 23 Cd 0.33470864569635 0.33470864569635 0.33470864569635 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.485021599999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.485021599999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.485021599999998 Atomic positions (fractional): 1 N 0.35558679743047 0.35558679743047 0.92769589578833 14.007 > 1 2 N 0.42769589578833 0.85558679743047 0.85558679743047 14.007 > 2 3 N 0.14441320256953 0.14441320256953 0.42769589578833 14.007 > 3 4 N 0.14441320256953 0.42769589578833 0.14441320256953 14.007 > 4 5 N 0.35558679743047 0.07230410421167 0.64441320256953 14.007 > 5 6 N 0.85558679743047 0.14441320256953 0.57230410421167 14.007 > 6 7 N 0.42769589578833 0.14441320256953 0.14441320256953 14.007 > 7 8 N 0.57230410421167 0.14441320256953 0.85558679743047 14.007 > 8 9 N 0.07230410421167 0.35558679743047 0.64441320256953 14.007 > 9 10 N 0.14441320256953 0.57230410421167 0.85558679743047 14.007 > 10 11 N 0.85558679743047 0.42769589578833 0.85558679743047 14.007 > 11 12 N 0.14441320256953 0.85558679743047 0.57230410421167 14.007 > 12 13 N 0.85558679743047 0.85558679743047 0.42769589578833 14.007 > 1 14 N 0.92769589578833 0.35558679743047 0.35558679743047 14.007 > 2 15 N 0.64441320256953 0.64441320256953 0.92769589578833 14.007 > 3 16 N 0.64441320256953 0.92769589578833 0.64441320256953 14.007 > 4 17 N 0.85558679743047 0.57230410421167 0.14441320256953 14.007 > 5 18 N 0.35558679743047 0.64441320256953 0.07230410421167 14.007 > 6 19 N 0.92769589578833 0.64441320256953 0.64441320256953 14.007 > 7 20 N 0.07230410421167 0.64441320256953 0.35558679743047 14.007 > 8 21 N 0.57230410421167 0.85558679743047 0.14441320256953 14.007 > 9 22 N 0.64441320256953 0.07230410421167 0.35558679743047 14.007 > 10 23 N 0.35558679743047 0.92769589578833 0.35558679743047 14.007 > 11 24 N 0.64441320256953 0.35558679743047 0.07230410421167 14.007 > 12 25 P 0.00000000000000 0.25000000000000 0.50000000000000 30.974 > 25 26 P 0.50000000000000 0.25000000000000 0.00000000000000 30.974 > 26 27 P 0.25000000000000 0.50000000000000 0.00000000000000 30.974 > 27 28 P 0.25000000000000 0.00000000000000 0.50000000000000 30.974 > 28 29 P 0.50000000000000 0.00000000000000 0.75000000000000 30.974 > 29 30 P 0.00000000000000 0.50000000000000 0.75000000000000 30.974 > 30 31 P 0.50000000000000 0.75000000000000 0.00000000000000 30.974 > 25 32 P 0.00000000000000 0.75000000000000 0.50000000000000 30.974 > 26 33 P 0.75000000000000 0.00000000000000 0.50000000000000 30.974 > 27 34 P 0.75000000000000 0.50000000000000 0.00000000000000 30.974 > 28 35 P 0.00000000000000 0.50000000000000 0.25000000000000 30.974 > 29 36 P 0.50000000000000 0.00000000000000 0.25000000000000 30.974 > 30 37 S 0.00000000000000 0.00000000000000 0.00000000000000 32.065 > 37 38 S 0.50000000000000 0.50000000000000 0.50000000000000 32.065 > 37 39 Cd 0.33264567715182 0.33264567715182 0.66735432284818 112.411 > 39 40 Cd 0.83264567715182 0.16735432284818 0.83264567715182 112.411 > 40 41 Cd 0.16735432284818 0.83264567715182 0.83264567715182 112.411 > 41 42 Cd 0.16735432284818 0.16735432284818 0.16735432284818 112.411 > 42 43 Cd 0.83264567715182 0.83264567715182 0.16735432284818 112.411 > 39 44 Cd 0.33264567715182 0.66735432284818 0.33264567715182 112.411 > 40 45 Cd 0.66735432284818 0.33264567715182 0.33264567715182 112.411 > 41 46 Cd 0.66735432284818 0.66735432284818 0.66735432284818 112.411 > 42 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.5805854 0.0000000 0.0000000 0.0000000 4.5805854 0.0000000 0.0000000 0.0000000 4.5805854 -------------------------- Born effective charges -------------------------- 1 N -2.7491769 1.1360859 -0.1546845 1.1360859 -2.7491769 -0.1546845 -0.0831959 -0.0831959 -2.2962255 2 N -2.2962255 -0.0831959 -0.0831959 -0.1546845 -2.7491769 1.1360859 -0.1546845 1.1360859 -2.7491769 3 N -2.7491769 1.1360859 0.1546845 1.1360859 -2.7491769 0.1546845 0.0831959 0.0831959 -2.2962255 4 N -2.7491769 0.1546845 1.1360859 0.0831959 -2.2962255 0.0831959 1.1360859 0.1546845 -2.7491769 5 N -2.7491769 0.1546845 -1.1360859 0.0831959 -2.2962255 -0.0831959 -1.1360859 -0.1546845 -2.7491769 6 N -2.7491769 -1.1360859 0.1546845 -1.1360859 -2.7491769 -0.1546845 0.0831959 -0.0831959 -2.2962255 7 N -2.2962255 0.0831959 0.0831959 0.1546845 -2.7491769 1.1360859 0.1546845 1.1360859 -2.7491769 8 N -2.2962255 -0.0831959 0.0831959 -0.1546845 -2.7491769 -1.1360859 0.1546845 -1.1360859 -2.7491769 9 N -2.2962255 0.0831959 -0.0831959 0.1546845 -2.7491769 -1.1360859 -0.1546845 -1.1360859 -2.7491769 10 N -2.7491769 -0.1546845 -1.1360859 -0.0831959 -2.2962255 0.0831959 -1.1360859 0.1546845 -2.7491769 11 N -2.7491769 -0.1546845 1.1360859 -0.0831959 -2.2962255 -0.0831959 1.1360859 -0.1546845 -2.7491769 12 N -2.7491769 -1.1360859 -0.1546845 -1.1360859 -2.7491769 0.1546845 -0.0831959 0.0831959 -2.2962255 13 P 3.8161189 0.0000000 -0.0381847 -0.0000000 4.3021439 -0.0000000 0.0381847 -0.0000000 3.8161189 14 P 3.8161189 0.0000000 0.0381847 -0.0000000 4.3021439 -0.0000000 -0.0381847 -0.0000000 3.8161189 15 P 4.3021439 0.0000000 0.0000000 -0.0000000 3.8161189 0.0381847 -0.0000000 -0.0381847 3.8161189 16 P 4.3021439 0.0000000 0.0000000 -0.0000000 3.8161189 -0.0381847 -0.0000000 0.0381847 3.8161189 17 P 3.8161189 -0.0381847 0.0000000 0.0381847 3.8161189 -0.0000000 -0.0000000 -0.0000000 4.3021439 18 P 3.8161189 0.0381847 0.0000000 -0.0381847 3.8161189 -0.0000000 -0.0000000 -0.0000000 4.3021439 19 S -1.4750988 0.0000000 0.0000000 -0.0000000 -1.4750988 -0.0000000 -0.0000000 -0.0000000 -1.4750988 20 Cd 2.1961631 0.0545071 -0.0545071 0.0545071 2.1961631 -0.0545071 -0.0545071 -0.0545071 2.1961631 21 Cd 2.1961631 -0.0545071 0.0545071 -0.0545071 2.1961631 -0.0545071 0.0545071 -0.0545071 2.1961631 22 Cd 2.1961631 -0.0545071 -0.0545071 -0.0545071 2.1961631 0.0545071 -0.0545071 0.0545071 2.1961631 23 Cd 2.1961631 0.0545071 0.0545071 0.0545071 2.1961631 0.0545071 0.0545071 0.0545071 2.1961631 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000045 (zxy) -0.00000045 (zxy) -0.00000045 (zyx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- 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 8 ] 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: 0.62, Number of G-points: 321, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/29) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 29 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.919 ( 0.000 -0.000 0.000) 0.000 2.919 ( 0.000 0.000 0.000) 0.000 2.919 ( 0.000 0.000 0.000) 0.000 2.941 ( 0.000 -0.000 0.000) 0.000 2.941 ( 0.000 0.000 0.000) 0.000 2.941 ( 0.000 0.000 0.000) 0.000 3.656 ( 0.000 0.000 0.000) 0.000 3.656 ( 0.000 -0.000 0.000) 0.000 4.487 ( -0.000 -0.000 0.000) 0.000 4.487 ( 0.000 0.000 0.000) 0.000 4.487 ( 0.000 -0.000 0.000) 0.000 4.684 ( 0.000 0.000 0.000) 0.000 6.775 ( 0.000 -0.000 0.000) 0.000 6.775 ( 0.000 0.000 0.000) 0.000 6.775 ( 0.000 0.000 0.000) 0.000 7.537 ( 0.000 -0.000 0.000) 0.000 7.537 ( 0.000 0.000 0.000) 0.000 7.537 ( -0.000 -0.000 0.000) 0.000 8.545 ( 0.000 0.000 0.000) 0.000 9.093 ( 0.000 0.000 0.000) 0.000 9.093 ( -0.000 -0.000 0.000) 0.000 9.093 ( -0.000 -0.000 0.000) 0.000 10.439 ( -0.000 -0.000 0.000) 0.000 10.439 ( 0.000 0.000 0.000) 0.000 10.439 ( 0.000 0.000 0.000) 0.000 11.356 ( -0.000 -0.000 0.000) 0.000 11.527 ( -0.000 0.000 0.000) 0.000 11.527 ( -0.000 -0.000 0.000) 0.000 12.148 ( 0.000 -0.000 0.000) 0.000 12.148 ( -0.000 -0.000 0.000) 0.000 12.148 ( 0.000 -0.000 0.000) 0.000 14.646 ( 0.000 -0.000 0.000) 0.000 14.646 ( -0.000 -0.000 0.000) 0.000 14.646 ( 0.000 0.000 0.000) 0.000 15.871 ( 0.000 -0.000 0.000) 0.000 15.871 ( -0.000 -0.000 0.000) 0.000 15.871 ( 0.000 0.000 0.000) 0.000 16.615 ( 0.000 -0.000 0.000) 0.000 16.615 ( 0.000 0.000 0.000) 0.000 16.615 ( -0.000 0.000 0.000) 0.000 18.572 ( -0.000 0.000 0.000) 0.000 18.572 ( -0.000 -0.000 0.000) 0.000 19.329 ( 0.000 0.000 0.000) 0.000 19.943 ( 0.000 0.000 0.000) 0.000 19.943 ( 0.000 -0.000 0.000) 0.000 19.943 ( 0.000 -0.000 0.000) 0.000 20.335 ( -0.000 -0.000 0.000) 0.000 20.335 ( -0.000 -0.000 0.000) 0.000 23.482 ( 0.000 -0.000 0.000) 0.000 23.482 ( -0.000 -0.000 0.000) 0.000 23.482 ( -0.000 0.000 0.000) 0.000 24.692 ( 0.000 0.000 0.000) 0.000 24.692 ( -0.000 -0.000 0.000) 0.000 24.692 ( 0.000 0.000 0.000) 0.000 29.345 ( -0.000 -0.000 0.000) 0.000 30.640 ( -0.000 -0.000 0.000) 0.000 30.640 ( -0.000 -0.000 0.000) 0.000 30.640 ( -0.000 0.000 0.000) 0.000 31.103 ( -0.000 -0.000 0.000) 0.000 31.103 ( -0.000 -0.000 0.000) 0.000 31.103 ( -0.000 -0.000 0.000) 0.000 33.582 ( -0.000 -0.000 0.000) 0.000 33.582 ( 0.000 0.000 0.000) 0.000 34.164 ( 0.000 -0.000 0.000) 0.000 34.164 ( 0.000 0.000 0.000) 0.000 34.164 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/29) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.811 ( 0.000 26.202 26.202) 37.056 0.827 ( 0.000 27.031 27.031) 38.228 1.477 ( 0.000 47.688 47.688) 67.441 2.863 ( 0.000 -4.740 -4.740) 6.704 2.893 ( 0.000 -1.556 -1.556) 2.200 2.911 ( 0.000 -0.506 -0.506) 0.716 2.948 ( 0.000 2.034 2.034) 2.876 2.955 ( 0.000 0.388 0.388) 0.549 2.967 ( 0.000 1.449 1.449) 2.049 3.608 ( 0.000 -3.040 -3.040) 4.299 3.644 ( 0.000 -0.731 -0.731) 1.034 4.505 ( 0.000 -4.926 -4.926) 6.967 4.527 ( 0.000 2.619 2.619) 3.704 4.548 ( 0.000 2.717 2.717) 3.842 5.116 ( 0.000 11.084 11.084) 15.675 6.726 ( 0.000 -2.816 -2.816) 3.982 6.734 ( 0.000 -2.517 -2.517) 3.560 6.850 ( 0.000 2.836 2.836) 4.011 7.204 ( 0.000 -17.289 -17.289) 24.450 7.591 ( 0.000 3.410 3.410) 4.822 7.694 ( 0.000 9.943 9.943) 14.062 8.923 ( 0.000 20.239 20.239) 28.623 9.080 ( 0.000 -0.803 -0.803) 1.135 9.087 ( 0.000 -0.448 -0.448) 0.633 9.235 ( 0.000 -0.620 -0.620) 0.877 10.190 ( 0.000 -15.282 -15.282) 21.613 10.385 ( 0.000 -3.893 -3.893) 5.506 10.594 ( 0.000 9.868 9.868) 13.955 11.275 ( 0.000 -4.863 -4.863) 6.877 11.524 ( 0.000 -1.957 -1.957) 2.768 11.543 ( 0.000 1.625 1.625) 2.298 12.206 ( 0.000 3.640 3.640) 5.148 12.224 ( 0.000 5.583 5.583) 7.895 12.467 ( 0.000 7.051 7.051) 9.971 14.365 ( 0.000 -17.003 -17.003) 24.046 14.486 ( 0.000 -9.728 -9.728) 13.758 14.596 ( 0.000 -3.329 -3.329) 4.708 15.904 ( 0.000 -1.209 -1.209) 1.710 15.946 ( 0.000 2.020 2.020) 2.857 16.224 ( 0.000 -1.380 -1.380) 1.951 16.474 ( 0.000 -7.420 -7.420) 10.493 16.635 ( 0.000 -0.346 -0.346) 0.490 17.288 ( 0.000 -1.602 -1.602) 2.265 18.499 ( 0.000 -4.021 -4.021) 5.686 18.615 ( 0.000 2.268 2.268) 3.207 19.332 ( 0.000 0.124 0.124) 0.175 19.792 ( 0.000 -5.127 -5.127) 7.250 19.888 ( 0.000 -2.517 -2.517) 3.560 20.066 ( 0.000 8.160 8.160) 11.540 20.518 ( 0.000 10.642 10.642) 15.050 20.705 ( 0.000 18.704 18.704) 26.451 23.352 ( 0.000 -7.689 -7.689) 10.873 23.415 ( 0.000 -4.281 -4.281) 6.054 23.862 ( 0.000 -7.907 -7.907) 11.182 24.585 ( 0.000 -7.142 -7.142) 10.101 24.787 ( 0.000 6.239 6.239) 8.823 25.347 ( 0.000 8.776 8.776) 12.411 29.404 ( 0.000 3.919 3.919) 5.543 30.598 ( 0.000 -2.780 -2.780) 3.932 30.615 ( 0.000 -1.546 -1.546) 2.187 31.104 ( 0.000 0.031 0.031) 0.044 31.118 ( 0.000 0.907 0.907) 1.283 31.124 ( 0.000 1.259 1.259) 1.781 33.527 ( 0.000 -3.120 -3.120) 4.412 33.607 ( 0.000 1.625 1.625) 2.299 33.964 ( 0.000 -0.498 -0.498) 0.704 34.149 ( 0.000 -0.988 -0.988) 1.397 34.178 ( 0.000 0.879 0.879) 1.243 34.179 ( 0.000 1.634 1.634) 2.311 ======================= Grid point 2 (3/29) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.506 ( 0.000 20.305 20.305) 28.716 1.560 ( 0.000 22.184 22.184) 31.373 2.584 ( 0.000 4.863 4.863) 6.878 2.789 ( 0.000 20.307 20.307) 28.719 2.823 ( 0.000 -3.335 -3.335) 4.716 2.905 ( 0.000 -0.244 -0.244) 0.345 2.961 ( 0.000 0.738 0.738) 1.044 3.025 ( 0.000 2.566 2.566) 3.629 3.038 ( 0.000 3.773 3.773) 5.336 3.496 ( 0.000 -4.146 -4.146) 5.863 3.622 ( 0.000 -0.508 -0.508) 0.718 4.421 ( 0.000 0.336 0.336) 0.475 4.639 ( 0.000 5.044 5.044) 7.133 4.700 ( 0.000 6.518 6.518) 9.218 5.489 ( 0.000 15.255 15.255) 21.574 6.536 ( 0.000 -14.393 -14.393) 20.355 6.642 ( 0.000 -3.403 -3.403) 4.812 6.777 ( 0.000 -6.345 -6.345) 8.973 6.951 ( 0.000 3.510 3.510) 4.965 7.717 ( 0.000 4.767 4.767) 6.741 8.086 ( 0.000 16.223 16.223) 22.942 9.049 ( 0.000 -1.142 -1.142) 1.615 9.054 ( 0.000 -2.513 -2.513) 3.554 9.211 ( 0.000 -0.921 -0.921) 1.303 9.568 ( 0.000 22.192 22.192) 31.384 9.631 ( 0.000 -21.097 -21.097) 29.836 10.195 ( 0.000 -9.046 -9.046) 12.794 10.931 ( 0.000 10.684 10.684) 15.110 11.107 ( 0.000 -6.168 -6.168) 8.724 11.384 ( 0.000 -6.462 -6.462) 9.138 11.676 ( 0.000 8.290 8.290) 11.724 12.341 ( 0.000 5.252 5.252) 7.427 12.445 ( 0.000 8.156 8.156) 11.535 12.728 ( 0.000 10.203 10.203) 14.429 13.764 ( 0.000 -22.195 -22.195) 31.388 14.145 ( 0.000 -12.517 -12.517) 17.702 14.465 ( 0.000 -5.125 -5.125) 7.248 15.705 ( 0.000 -9.576 -9.576) 13.543 15.772 ( 0.000 -13.684 -13.684) 19.352 16.329 ( 0.000 5.700 5.700) 8.061 16.386 ( 0.000 1.837 1.837) 2.598 16.555 ( 0.000 -4.399 -4.399) 6.222 17.252 ( 0.000 -0.672 -0.672) 0.950 18.393 ( 0.000 -2.607 -2.607) 3.686 18.674 ( 0.000 1.577 1.577) 2.230 19.329 ( 0.000 -0.430 -0.430) 0.608 19.703 ( 0.000 -1.146 -1.146) 1.620 19.826 ( 0.000 -1.603 -1.603) 2.267 20.389 ( 0.000 12.795 12.795) 18.095 20.878 ( 0.000 12.635 12.635) 17.868 21.277 ( 0.000 18.830 18.830) 26.630 23.099 ( 0.000 -8.563 -8.563) 12.110 23.265 ( 0.000 -5.051 -5.051) 7.144 23.574 ( 0.000 -10.671 -10.671) 15.091 24.289 ( 0.000 -12.466 -12.466) 17.629 25.009 ( 0.000 7.866 7.866) 11.124 25.633 ( 0.000 9.676 9.676) 13.684 29.566 ( 0.000 6.856 6.856) 9.696 30.481 ( 0.000 -5.039 -5.039) 7.126 30.560 ( 0.000 -1.920 -1.920) 2.715 31.105 ( 0.000 0.042 0.042) 0.059 31.149 ( 0.000 1.062 1.062) 1.502 31.167 ( 0.000 1.507 1.507) 2.131 33.430 ( 0.000 -3.132 -3.132) 4.429 33.669 ( 0.000 2.412 2.412) 3.411 33.896 ( 0.000 -3.555 -3.555) 5.027 34.110 ( 0.000 -1.623 -1.623) 2.296 34.211 ( 0.000 1.261 1.261) 1.783 34.266 ( 0.000 3.654 3.654) 5.167 ======================= Grid point 3 (4/29) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.962 ( 0.000 9.514 9.514) 13.455 2.108 ( 0.000 14.832 14.832) 20.976 2.430 ( 0.000 -3.958 -3.958) 5.598 2.691 ( 0.000 -5.660 -5.660) 8.004 2.867 ( 0.000 -2.050 -2.050) 2.900 2.970 ( 0.000 0.859 0.859) 1.214 3.109 ( 0.000 2.733 2.733) 3.865 3.154 ( 0.000 3.787 3.787) 5.356 3.383 ( 0.000 -3.332 -3.332) 4.712 3.397 ( 0.000 9.941 9.941) 14.059 3.636 ( 0.000 1.976 1.976) 2.794 4.510 ( 0.000 4.536 4.536) 6.415 4.827 ( 0.000 7.514 7.514) 10.627 4.880 ( 0.000 4.605 4.605) 6.513 6.035 ( 0.000 -16.245 -16.245) 22.975 6.070 ( 0.000 22.950 22.950) 32.457 6.563 ( 0.000 -0.864 -0.864) 1.222 6.709 ( 0.000 -0.722 -0.722) 1.020 7.021 ( 0.000 0.372 0.372) 0.526 7.845 ( 0.000 3.411 3.411) 4.824 8.618 ( 0.000 18.956 18.956) 26.808 8.750 ( 0.000 -20.180 -20.180) 28.539 9.021 ( 0.000 -0.555 -0.555) 0.784 9.185 ( 0.000 -1.128 -1.128) 1.596 9.193 ( 0.000 -4.429 -4.429) 6.263 9.818 ( 0.000 -13.568 -13.568) 19.188 10.211 ( 0.000 17.512 17.512) 24.766 10.929 ( 0.000 -5.357 -5.357) 7.576 11.128 ( 0.000 2.648 2.648) 3.744 11.220 ( 0.000 -3.903 -3.903) 5.520 11.997 ( 0.000 10.781 10.781) 15.247 12.502 ( 0.000 5.376 5.376) 7.603 12.644 ( 0.000 4.710 4.710) 6.661 13.056 ( 0.000 11.873 11.873) 16.790 13.153 ( 0.000 -17.289 -17.289) 24.451 13.778 ( 0.000 -12.306 -12.306) 17.403 14.324 ( 0.000 -3.878 -3.878) 5.484 15.323 ( 0.000 -14.125 -14.125) 19.975 15.452 ( 0.000 -6.567 -6.567) 9.287 16.363 ( 0.000 -3.679 -3.679) 5.203 16.461 ( 0.000 2.193 2.193) 3.102 16.530 ( 0.000 3.299 3.299) 4.665 17.242 ( 0.000 -0.161 -0.161) 0.227 18.348 ( 0.000 -0.653 -0.653) 0.923 18.707 ( 0.000 0.719 0.719) 1.017 19.309 ( 0.000 -0.736 -0.736) 1.041 19.699 ( 0.000 0.438 0.438) 0.619 19.792 ( 0.000 -0.763 -0.763) 1.079 20.749 ( 0.000 10.307 10.307) 14.576 21.196 ( 0.000 7.920 7.920) 11.200 21.757 ( 0.000 12.758 12.758) 18.043 22.885 ( 0.000 -5.445 -5.445) 7.700 23.174 ( 0.000 -0.316 -0.316) 0.446 23.282 ( 0.000 -8.353 -8.353) 11.813 23.894 ( 0.000 -13.209 -13.209) 18.680 25.206 ( 0.000 4.960 4.960) 7.015 25.874 ( 0.000 6.107 6.107) 8.636 29.791 ( 0.000 7.969 7.969) 11.271 30.307 ( 0.000 -6.591 -6.591) 9.322 30.512 ( 0.000 -1.246 -1.246) 1.762 31.106 ( 0.000 0.026 0.026) 0.037 31.175 ( 0.000 0.650 0.650) 0.919 31.205 ( 0.000 0.950 0.950) 1.343 33.355 ( 0.000 -1.835 -1.835) 2.596 33.737 ( 0.000 1.956 1.956) 2.766 33.792 ( 0.000 -2.947 -2.947) 4.168 34.061 ( 0.000 -1.475 -1.475) 2.086 34.245 ( 0.000 0.904 0.904) 1.279 34.361 ( 0.000 2.462 2.462) 3.482 ======================= Grid point 4 (5/29) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.066 ( 0.000 0.000 0.000) 0.000 2.405 ( 0.000 0.000 0.000) 0.000 2.412 ( 0.000 0.000 0.000) 0.000 2.525 ( 0.000 0.000 0.000) 0.000 2.823 ( 0.000 0.000 0.000) 0.000 2.985 ( 0.000 0.000 0.000) 0.000 3.155 ( 0.000 0.000 0.000) 0.000 3.229 ( 0.000 0.000 0.000) 0.000 3.318 ( 0.000 0.000 0.000) 0.000 3.500 ( 0.000 0.000 0.000) 0.000 3.687 ( 0.000 0.000 0.000) 0.000 4.594 ( 0.000 0.000 0.000) 0.000 4.946 ( 0.000 0.000 0.000) 0.000 4.987 ( 0.000 0.000 0.000) 0.000 5.740 ( 0.000 0.000 0.000) 0.000 6.417 ( 0.000 0.000 0.000) 0.000 6.700 ( 0.000 0.000 0.000) 0.000 6.763 ( 0.000 0.000 0.000) 0.000 6.923 ( 0.000 -0.000 -0.000) 0.000 7.895 ( 0.000 0.000 0.000) 0.000 8.329 ( 0.000 0.000 0.000) 0.000 8.974 ( 0.000 -0.000 -0.000) 0.000 9.086 ( 0.000 0.000 0.000) 0.000 9.144 ( 0.000 0.000 0.000) 0.000 9.175 ( 0.000 0.000 0.000) 0.000 9.464 ( 0.000 -0.000 -0.000) 0.000 10.526 ( 0.000 0.000 0.000) 0.000 10.841 ( 0.000 0.000 0.000) 0.000 11.142 ( 0.000 0.000 0.000) 0.000 11.164 ( 0.000 0.000 0.000) 0.000 12.167 ( 0.000 0.000 0.000) 0.000 12.596 ( 0.000 0.000 0.000) 0.000 12.713 ( 0.000 0.000 0.000) 0.000 12.881 ( 0.000 0.000 0.000) 0.000 13.398 ( 0.000 -0.000 -0.000) 0.000 13.433 ( 0.000 0.000 0.000) 0.000 14.264 ( 0.000 0.000 0.000) 0.000 15.085 ( 0.000 0.000 0.000) 0.000 15.352 ( 0.000 0.000 0.000) 0.000 16.297 ( 0.000 0.000 0.000) 0.000 16.494 ( 0.000 0.000 0.000) 0.000 16.588 ( 0.000 0.000 0.000) 0.000 17.239 ( 0.000 0.000 0.000) 0.000 18.341 ( 0.000 0.000 0.000) 0.000 18.718 ( 0.000 0.000 0.000) 0.000 19.297 ( 0.000 0.000 0.000) 0.000 19.709 ( 0.000 0.000 0.000) 0.000 19.781 ( 0.000 0.000 0.000) 0.000 20.917 ( 0.000 0.000 0.000) 0.000 21.312 ( 0.000 0.000 0.000) 0.000 21.961 ( 0.000 0.000 0.000) 0.000 22.802 ( 0.000 0.000 0.000) 0.000 23.143 ( 0.000 0.000 0.000) 0.000 23.211 ( 0.000 0.000 0.000) 0.000 23.644 ( 0.000 0.000 0.000) 0.000 25.281 ( 0.000 0.000 0.000) 0.000 25.968 ( 0.000 0.000 0.000) 0.000 29.968 ( 0.000 0.000 0.000) 0.000 30.151 ( 0.000 -0.000 -0.000) 0.000 30.493 ( 0.000 0.000 0.000) 0.000 31.106 ( 0.000 0.000 0.000) 0.000 31.185 ( 0.000 0.000 0.000) 0.000 31.219 ( 0.000 0.000 0.000) 0.000 33.327 ( 0.000 0.000 0.000) 0.000 33.746 ( 0.000 0.000 0.000) 0.000 33.769 ( 0.000 0.000 0.000) 0.000 34.037 ( 0.000 0.000 0.000) 0.000 34.259 ( 0.000 0.000 0.000) 0.000 34.399 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/29) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.364 ( 14.144 14.144 27.128) 33.706 1.367 ( 14.111 14.111 26.512) 33.183 2.402 ( 19.773 19.773 41.309) 49.884 2.761 ( -1.243 -1.243 -5.270) 5.556 2.851 ( -0.354 -0.354 -3.461) 3.497 2.879 ( -0.736 -0.736 -1.229) 1.610 2.978 ( 0.559 0.559 1.196) 1.434 2.999 ( 0.282 0.282 4.025) 4.044 2.999 ( 0.602 0.602 2.990) 3.109 3.556 ( -2.284 -2.284 -2.801) 4.275 3.603 ( -2.339 -2.339 -0.180) 3.313 4.425 ( -0.537 -0.537 -2.082) 2.216 4.619 ( 2.493 2.493 6.084) 7.032 4.629 ( 2.920 2.920 6.426) 7.638 5.382 ( 8.865 8.865 14.762) 19.368 6.634 ( -3.642 -3.642 -9.964) 11.217 6.674 ( -2.584 -2.584 -1.460) 3.935 6.831 ( -6.181 -6.181 -18.461) 20.426 6.933 ( 4.083 4.083 3.252) 6.627 7.770 ( -0.314 -0.314 12.980) 12.987 7.856 ( 1.441 1.441 16.492) 16.617 9.062 ( -1.080 -1.080 -0.923) 1.784 9.066 ( -1.111 -1.111 -1.119) 1.929 9.217 ( -0.250 -0.250 -1.447) 1.490 9.388 ( 20.413 20.413 15.133) 32.594 9.908 ( -11.992 -11.992 -13.738) 21.826 10.118 ( -14.475 -14.475 -4.628) 20.987 10.896 ( 20.883 20.883 -0.527) 29.538 11.156 ( -2.748 -2.748 -7.392) 8.351 11.480 ( -3.842 -3.842 -2.143) 5.841 11.557 ( -6.137 -6.137 11.592) 14.481 12.333 ( 3.851 3.851 7.346) 9.145 12.346 ( 4.282 4.282 7.473) 9.619 12.659 ( 7.480 7.480 10.028) 14.575 14.056 ( -4.580 -4.580 -25.211) 26.029 14.084 ( -3.108 -3.108 -26.755) 27.114 14.553 ( -14.007 -14.007 7.715) 21.259 15.800 ( -3.386 -3.386 -14.975) 15.722 16.002 ( 2.774 2.774 0.299) 3.934 16.079 ( -11.800 -11.800 -6.612) 17.950 16.361 ( 3.619 3.619 -5.614) 7.597 16.602 ( -7.986 -7.986 8.709) 14.262 17.343 ( 16.857 16.857 -12.276) 26.814 18.255 ( 5.431 5.431 -21.246) 22.592 18.777 ( -13.361 -13.361 22.689) 29.527 19.339 ( 1.199 1.199 -0.545) 1.781 19.679 ( 3.398 3.398 -9.320) 10.486 19.952 ( -8.018 -8.018 11.387) 16.070 20.193 ( 1.461 1.461 14.295) 14.444 20.847 ( 14.599 14.599 11.774) 23.767 21.077 ( 6.387 6.387 24.147) 25.781 23.179 ( -3.186 -3.186 -13.312) 14.054 23.254 ( -1.638 -1.638 -9.825) 10.095 23.712 ( -7.559 -7.559 -6.972) 12.762 24.525 ( -7.732 -7.732 -3.884) 11.604 24.711 ( -7.161 -7.161 5.731) 11.637 25.637 ( 19.889 19.889 4.659) 28.511 29.515 ( 3.395 3.395 7.371) 8.797 30.538 ( -2.832 -2.832 -3.458) 5.292 30.556 ( -2.365 -2.365 -2.543) 4.202 31.102 ( -0.524 -0.524 0.380) 0.833 31.146 ( 1.014 1.014 1.248) 1.900 31.152 ( 1.010 1.010 1.496) 2.068 33.515 ( 2.018 2.018 -5.875) 6.531 33.566 ( 4.366 4.366 -4.254) 7.498 33.991 ( -5.008 -5.008 5.273) 8.830 34.111 ( 0.085 0.085 -3.831) 3.833 34.182 ( -0.710 -0.710 1.553) 1.849 34.224 ( -0.881 -0.881 5.702) 5.836 ======================= Grid point 11 (7/29) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.885 ( 9.816 10.474 17.684) 22.777 1.937 ( 6.610 14.215 19.359) 24.910 2.512 ( -0.896 -5.909 -6.580) 8.889 2.768 ( 1.359 -3.065 -4.963) 5.989 2.858 ( -3.219 1.284 -1.480) 3.768 2.972 ( 1.222 -1.608 -0.370) 2.053 3.068 ( -1.315 0.251 5.020) 5.196 3.093 ( -1.497 2.755 4.923) 5.837 3.224 ( 7.546 15.756 14.389) 22.633 3.481 ( 1.597 -4.925 2.615) 5.800 3.597 ( -2.885 0.779 1.289) 3.254 4.469 ( 1.004 2.275 5.806) 6.316 4.773 ( 4.321 4.659 8.542) 10.646 4.817 ( 2.265 6.095 8.075) 10.368 5.832 ( 8.464 16.233 22.282) 28.838 6.229 ( -2.442 -9.907 -23.400) 25.527 6.595 ( -1.368 -5.996 -0.104) 6.151 6.684 ( -5.464 -0.781 -0.866) 5.587 7.038 ( 4.616 3.123 2.813) 6.243 7.895 ( 4.761 -6.077 12.598) 14.776 8.259 ( -11.695 13.390 19.847) 26.645 8.964 ( -2.479 -9.513 -9.869) 13.930 9.027 ( -1.398 -1.555 -0.839) 2.253 9.189 ( -0.527 -0.474 -1.456) 1.619 9.307 ( -2.405 -11.228 -16.899) 20.431 9.819 ( -17.960 -12.375 -6.000) 22.621 10.101 ( 16.501 19.400 16.655) 30.430 10.986 ( 3.231 -0.120 -9.382) 9.923 11.050 ( 5.201 9.610 -9.982) 14.800 11.328 ( -3.081 -10.022 -1.082) 10.541 11.863 ( 0.060 7.089 23.313) 24.367 12.475 ( 4.222 2.523 6.622) 8.249 12.550 ( -1.419 5.356 7.177) 9.067 12.949 ( 8.371 11.310 9.767) 17.129 13.479 ( 9.610 -14.687 -24.305) 29.980 13.776 ( -5.263 7.544 -25.228) 26.853 14.421 ( -10.260 -16.791 6.595) 20.753 15.463 ( -5.432 -7.261 -19.156) 21.194 15.602 ( -0.856 -17.361 -12.707) 21.532 16.125 ( -14.113 6.981 -2.443) 15.933 16.432 ( 6.281 8.206 -1.194) 10.402 16.602 ( -3.706 -7.232 6.329) 10.301 17.371 ( 17.495 5.096 -5.291) 18.974 18.112 ( -0.449 17.162 -21.372) 27.414 18.868 ( -9.845 -19.278 22.905) 31.515 19.343 ( 3.715 1.146 -1.489) 4.163 19.627 ( 2.275 6.219 -7.796) 10.229 19.965 ( 0.642 -13.752 13.681) 19.409 20.529 ( -6.567 9.206 16.951) 20.377 21.178 ( 10.312 5.705 10.949) 16.086 21.532 ( -2.803 11.001 17.070) 20.501 22.943 ( -0.442 -2.277 -10.894) 11.139 23.127 ( 0.039 2.808 -7.610) 8.112 23.458 ( -1.346 -10.253 -7.480) 12.762 24.193 ( 4.504 -21.159 -6.262) 22.521 24.818 ( -27.147 6.752 2.886) 28.123 25.976 ( 25.597 17.253 2.611) 30.979 29.708 ( 2.523 5.464 9.465) 11.217 30.403 ( -0.791 -6.650 -4.654) 8.155 30.495 ( -4.192 -1.118 -2.368) 4.942 31.100 ( -0.964 -0.542 0.424) 1.185 31.176 ( 1.244 0.748 0.932) 1.725 31.191 ( 0.453 1.311 1.113) 1.779 33.425 ( 5.975 -0.569 -5.170) 7.922 33.619 ( 0.714 8.967 -4.803) 10.197 33.942 ( 0.389 -10.123 5.216) 11.394 34.051 ( -1.114 0.703 -5.091) 5.259 34.213 ( -3.323 1.129 1.419) 3.786 34.310 ( -3.522 -1.196 7.218) 8.120 ======================= Grid point 12 (8/29) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.118 ( 7.217 0.870 2.537) 7.699 2.330 ( 3.129 9.989 9.096) 13.867 2.433 ( 1.333 -0.775 4.058) 4.341 2.613 ( 1.828 -6.786 -5.939) 9.202 2.853 ( -0.530 -1.386 0.746) 1.660 2.938 ( -2.175 1.512 -3.206) 4.159 3.132 ( -3.227 -1.854 4.557) 5.884 3.193 ( -2.408 1.506 3.204) 4.282 3.343 ( 3.649 2.559 -4.229) 6.144 3.525 ( 1.947 -1.839 4.194) 4.976 3.667 ( -0.657 2.145 2.221) 3.157 4.593 ( 0.336 0.369 5.492) 5.515 4.957 ( 5.198 3.192 3.555) 7.060 5.020 ( 5.439 3.181 10.561) 12.298 5.766 ( -1.570 -5.068 -17.933) 18.701 6.400 ( 0.740 4.644 11.751) 12.657 6.582 ( -0.865 7.913 1.912) 8.186 6.716 ( 0.634 2.702 9.340) 9.744 7.073 ( 4.958 -5.989 3.064) 8.356 7.948 ( 0.698 -8.539 7.817) 11.598 8.451 ( -2.056 -15.471 -15.831) 22.231 8.768 ( -15.934 14.018 18.031) 27.848 8.995 ( -4.141 -1.783 -0.777) 4.575 9.144 ( -0.683 -0.631 -1.564) 1.819 9.168 ( -1.095 -0.111 -0.499) 1.208 9.462 ( -18.538 -15.197 -10.129) 26.023 10.578 ( 21.447 15.543 5.945) 27.146 10.861 ( 1.544 -0.684 -4.251) 4.574 11.026 ( -1.059 7.645 -9.755) 12.438 11.208 ( -4.649 -6.047 1.385) 7.752 12.199 ( 3.556 -1.049 10.561) 11.193 12.643 ( 2.838 7.257 5.867) 9.754 12.683 ( 1.342 2.185 5.399) 5.977 12.991 ( 8.885 -10.539 -13.984) 19.636 13.266 ( 7.856 14.065 5.788) 17.118 13.542 ( 2.982 2.229 -17.562) 17.952 14.304 ( -2.652 -8.009 3.731) 9.225 15.073 ( -7.755 -5.450 -13.551) 16.537 15.321 ( -6.860 -4.143 -4.950) 9.420 16.152 ( -13.232 -1.518 1.578) 13.412 16.524 ( 3.189 5.708 -0.886) 6.598 16.581 ( 1.579 0.245 -2.222) 2.737 17.361 ( 14.824 0.635 -1.206) 14.886 18.090 ( -2.082 19.920 -19.976) 28.288 18.900 ( -8.406 -21.424 22.409) 32.122 19.334 ( 5.499 1.037 -1.563) 5.810 19.618 ( 1.691 7.990 -8.005) 11.436 19.965 ( 2.728 -14.523 14.596) 20.771 20.864 ( -3.301 4.299 11.201) 12.443 21.306 ( -1.149 -2.796 4.406) 5.343 21.832 ( -10.329 4.187 6.803) 13.057 22.826 ( 4.843 2.670 -5.501) 7.800 23.117 ( 5.037 8.845 -8.478) 13.247 23.266 ( 1.292 -5.777 1.043) 6.011 23.821 ( 4.222 -17.929 -0.618) 18.430 24.925 ( -31.090 5.238 -1.190) 31.551 26.186 ( 28.887 10.988 -3.340) 31.086 29.931 ( 1.666 4.852 8.857) 10.236 30.221 ( -0.027 -7.437 -4.747) 8.823 30.458 ( -4.505 -0.057 -1.295) 4.688 31.099 ( -1.223 -0.490 0.441) 1.389 31.193 ( 1.204 0.322 0.304) 1.283 31.216 ( 0.296 0.663 0.280) 0.778 33.365 ( 5.587 1.167 -3.289) 6.587 33.660 ( 2.336 6.864 -5.675) 9.207 33.896 ( 0.566 -9.072 8.210) 12.248 33.991 ( -2.203 2.475 -5.440) 6.369 34.241 ( -3.416 0.346 0.732) 3.510 34.377 ( -4.503 -2.857 5.355) 7.557 ======================= Grid point 19 (9/29) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.213 ( 6.579 6.579 4.704) 10.426 2.239 ( 5.974 5.974 8.372) 11.893 2.449 ( 0.092 0.092 3.217) 3.220 2.743 ( 0.745 0.745 -2.075) 2.327 2.766 ( -1.935 -1.935 -3.298) 4.285 2.947 ( -2.325 -2.325 -2.014) 3.856 3.137 ( -2.385 -2.385 5.997) 6.881 3.141 ( -1.040 -1.040 5.419) 5.615 3.344 ( 4.594 4.594 -3.941) 7.598 3.589 ( -0.482 -0.482 2.411) 2.506 3.616 ( 1.109 1.109 5.380) 5.604 4.593 ( 0.471 0.471 7.497) 7.527 4.987 ( 6.625 6.625 9.262) 13.174 5.025 ( 6.103 6.103 9.907) 13.140 5.811 ( -5.387 -5.387 -23.474) 24.679 6.325 ( 10.637 10.637 15.986) 21.951 6.554 ( -4.991 -4.991 -1.255) 7.168 6.689 ( 1.816 1.816 12.735) 12.991 7.159 ( 3.318 3.318 6.681) 8.165 8.131 ( -6.801 -6.801 12.738) 15.962 8.401 ( -2.839 -2.839 18.770) 19.195 8.591 ( -11.366 -11.366 -21.795) 27.081 8.968 ( -5.036 -5.036 -1.585) 7.297 9.143 ( -1.164 -1.164 -2.488) 2.984 9.157 ( -0.758 -0.758 -1.245) 1.643 9.415 ( -18.764 -18.764 -6.290) 27.272 10.637 ( 23.447 23.447 8.404) 34.207 10.892 ( 0.072 0.072 -6.748) 6.749 10.940 ( 5.318 5.318 -11.010) 13.334 11.216 ( -6.354 -6.354 -1.437) 9.099 12.259 ( 3.504 3.504 16.760) 17.477 12.559 ( -2.948 -2.948 2.348) 4.785 12.677 ( 3.378 3.378 11.401) 12.361 13.200 ( 12.886 12.886 0.136) 18.225 13.306 ( 6.014 6.014 -22.756) 24.294 13.436 ( 7.131 7.131 -11.683) 15.434 14.368 ( -9.901 -9.901 8.048) 16.150 15.033 ( -7.137 -7.137 -24.322) 26.333 15.308 ( -9.334 -9.334 -10.708) 16.997 16.053 ( -10.850 -10.850 13.272) 20.287 16.492 ( 9.782 9.782 -6.750) 15.393 16.590 ( 0.270 0.270 -3.633) 3.653 17.524 ( 10.167 10.167 -3.072) 14.702 17.875 ( 7.126 7.126 -16.690) 19.497 18.997 ( -16.157 -16.157 21.261) 31.211 19.385 ( 5.091 5.091 -2.064) 7.490 19.558 ( 4.382 4.382 -8.106) 10.204 20.139 ( -7.971 -7.971 15.536) 19.195 20.768 ( 1.390 1.390 20.026) 20.122 21.354 ( -2.092 -2.092 2.237) 3.709 21.676 ( -4.521 -4.521 10.052) 11.913 22.843 ( 5.938 5.938 -6.583) 10.670 23.084 ( 7.170 7.170 -8.558) 13.269 23.329 ( -3.124 -3.124 -1.256) 4.593 24.138 ( -8.627 -8.627 -1.637) 12.310 24.497 ( -12.141 -12.141 -1.260) 17.216 26.331 ( 22.755 22.755 -4.790) 32.535 29.905 ( 3.632 3.632 10.460) 11.653 30.308 ( -4.358 -4.358 -4.320) 7.526 30.395 ( -3.168 -3.168 -2.129) 4.960 31.093 ( -1.072 -1.072 0.637) 1.645 31.203 ( 0.881 0.881 0.415) 1.313 31.211 ( 0.737 0.737 0.405) 1.118 33.411 ( 4.872 4.872 -7.202) 9.967 33.627 ( 5.258 5.258 -0.753) 7.474 33.935 ( -0.155 -0.155 -8.035) 8.038 34.009 ( -4.362 -4.362 6.919) 9.269 34.176 ( -3.700 -3.700 1.650) 5.487 34.368 ( -3.857 -3.857 7.256) 9.078 ======================= Grid point 20 (10/29) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.241 ( 7.890 0.374 -0.374) 7.908 2.355 ( -1.235 4.129 -4.129) 5.969 2.576 ( 1.805 -2.029 2.029) 3.390 2.626 ( 6.648 -4.013 4.013) 8.741 2.804 ( -6.087 3.685 -3.685) 8.014 2.881 ( -0.825 -1.291 1.291) 2.004 3.161 ( -2.729 -4.878 4.878) 7.419 3.186 ( -3.999 -2.891 2.891) 5.720 3.342 ( 4.501 4.559 -4.559) 7.863 3.602 ( 2.138 -2.356 2.356) 3.959 3.663 ( -1.699 0.395 -0.395) 1.788 4.657 ( -0.994 -3.328 3.328) 4.811 5.130 ( 11.887 -2.413 2.413) 12.367 5.239 ( 6.017 -1.985 1.985) 6.639 5.486 ( -5.888 9.532 -9.532) 14.710 6.465 ( -2.098 -3.233 3.233) 5.030 6.502 ( -3.905 2.149 -2.149) 4.948 6.915 ( 8.391 2.314 -2.314) 9.006 7.356 ( 11.376 -16.151 16.151) 25.517 7.932 ( -19.100 -3.634 3.634) 19.779 8.373 ( 6.277 -6.226 6.226) 10.813 8.701 ( -18.329 -0.986 0.986) 18.382 8.794 ( -17.738 -6.104 6.104) 19.727 9.124 ( -0.208 -0.232 0.232) 0.388 9.145 ( -1.640 -0.023 0.023) 1.640 9.198 ( -8.998 -3.726 3.726) 10.428 10.817 ( 6.729 4.084 -4.084) 8.867 10.882 ( 0.387 7.344 -7.344) 10.393 10.936 ( 21.384 9.897 -9.897) 25.557 11.155 ( -5.166 -2.834 2.834) 6.539 12.359 ( 2.353 -6.930 6.930) 10.079 12.550 ( -10.748 0.498 -0.498) 10.772 12.884 ( -4.643 -7.570 7.570) 11.669 13.089 ( 29.918 9.308 -9.308) 32.686 13.317 ( 9.071 15.855 -15.855) 24.188 13.466 ( 7.751 6.593 -6.593) 12.125 14.383 ( 2.753 -7.262 7.262) 10.633 14.722 ( -15.161 7.251 -7.251) 18.303 15.145 ( -8.791 -0.189 0.189) 8.795 16.084 ( -17.974 -17.937 17.937) 31.090 16.531 ( 6.365 8.147 -8.147) 13.162 16.539 ( 8.428 10.067 -10.067) 16.545 17.572 ( 15.401 2.028 -2.028) 15.666 17.814 ( -0.797 14.107 -14.107) 19.966 19.033 ( -15.081 -19.340 19.340) 31.233 19.413 ( 8.870 2.866 -2.866) 9.752 19.527 ( 1.803 7.851 -7.851) 11.248 20.191 ( -3.984 -13.716 13.716) 19.802 21.016 ( 2.544 -8.951 8.951) 12.912 21.268 ( -10.179 -3.221 3.221) 11.151 21.712 ( -13.321 -5.296 5.296) 15.282 22.878 ( 12.042 5.938 -5.938) 14.681 23.029 ( 4.462 11.886 -11.886) 17.391 23.352 ( 3.070 -2.908 2.908) 5.132 23.989 ( 5.859 -12.700 12.700) 18.892 24.428 ( -28.482 3.114 -3.114) 28.820 26.468 ( 24.894 14.308 -14.308) 32.081 30.071 ( 2.900 -3.621 3.621) 5.885 30.179 ( -1.674 -1.372 1.372) 2.562 30.359 ( -5.717 0.554 -0.554) 5.771 31.089 ( -1.289 -0.877 0.877) 1.788 31.212 ( 1.096 0.174 -0.174) 1.123 31.220 ( 0.358 0.415 -0.415) 0.687 33.389 ( 6.306 5.764 -5.764) 10.306 33.684 ( 7.311 1.429 -1.429) 7.585 33.852 ( -3.538 6.068 -6.068) 9.282 34.026 ( 0.189 -7.886 7.886) 11.154 34.162 ( -8.184 -1.273 1.273) 8.380 34.395 ( -4.522 -5.541 5.541) 9.048 ======================= Grid point 82 (11/29) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.833 ( 15.844 15.844 15.844) 27.443 1.833 ( 15.844 15.844 15.844) 27.443 2.568 ( -4.536 -4.536 -4.536) 7.856 2.834 ( -1.396 -1.396 -1.396) 2.418 2.834 ( -1.396 -1.396 -1.396) 2.418 3.007 ( 0.657 0.657 0.657) 1.138 3.010 ( 0.636 0.636 0.636) 1.101 3.010 ( 0.636 0.636 0.636) 1.101 3.147 ( 19.586 19.586 19.586) 33.925 3.523 ( -1.220 -1.220 -1.220) 2.114 3.523 ( -1.220 -1.220 -1.220) 2.114 4.438 ( 2.013 2.013 2.013) 3.486 4.756 ( 6.321 6.321 6.321) 10.948 4.756 ( 6.321 6.321 6.321) 10.948 5.734 ( 15.352 15.352 15.352) 26.591 6.478 ( -14.033 -14.033 -14.033) 24.306 6.580 ( -2.939 -2.939 -2.939) 5.090 6.580 ( -2.939 -2.939 -2.939) 5.090 7.061 ( 4.152 4.152 4.152) 7.191 7.911 ( 5.623 5.623 5.623) 9.740 7.911 ( 5.623 5.623 5.623) 9.740 9.016 ( -2.564 -2.564 -2.564) 4.442 9.016 ( -2.564 -2.564 -2.564) 4.442 9.196 ( -1.045 -1.045 -1.045) 1.809 9.575 ( -15.051 -15.051 -15.051) 26.070 9.575 ( -15.051 -15.051 -15.051) 26.070 10.096 ( 24.084 24.084 24.084) 41.715 11.052 ( -3.854 -3.854 -3.854) 6.675 11.307 ( -6.164 -6.164 -6.164) 10.676 11.307 ( -6.164 -6.164 -6.164) 10.676 11.589 ( 20.376 20.376 20.376) 35.293 12.467 ( 3.903 3.903 3.903) 6.761 12.467 ( 3.903 3.903 3.903) 6.761 12.942 ( 11.075 11.075 11.075) 19.182 13.903 ( -8.296 -8.296 -8.296) 14.369 13.903 ( -8.296 -8.296 -8.296) 14.369 14.164 ( -8.041 -8.041 -8.041) 13.928 15.622 ( -11.287 -11.287 -11.287) 19.550 15.818 ( -9.185 -9.185 -9.185) 15.908 15.818 ( -9.185 -9.185 -9.185) 15.908 16.515 ( 3.784 3.784 3.784) 6.554 16.515 ( 3.784 3.784 3.784) 6.554 17.640 ( 3.959 3.959 3.959) 6.857 18.412 ( -2.391 -2.391 -2.391) 4.142 18.412 ( -2.391 -2.391 -2.391) 4.142 19.395 ( 2.247 2.247 2.247) 3.893 19.795 ( 0.209 0.209 0.209) 0.362 19.795 ( 0.209 0.209 0.209) 0.362 20.313 ( 7.432 7.432 7.432) 12.872 21.274 ( 9.232 9.232 9.232) 15.989 21.274 ( 9.232 9.232 9.232) 15.989 23.089 ( -4.274 -4.274 -4.274) 7.402 23.089 ( -4.274 -4.274 -4.274) 7.402 23.562 ( -4.670 -4.670 -4.670) 8.088 24.414 ( -6.470 -6.470 -6.470) 11.207 24.414 ( -6.470 -6.470 -6.470) 11.207 26.164 ( 15.770 15.770 15.770) 27.315 29.656 ( 5.977 5.977 5.977) 10.352 30.455 ( -3.508 -3.508 -3.508) 6.075 30.455 ( -3.508 -3.508 -3.508) 6.075 31.089 ( -0.404 -0.404 -0.404) 0.700 31.182 ( 1.129 1.129 1.129) 1.956 31.182 ( 1.129 1.129 1.129) 1.956 33.596 ( 0.605 0.605 0.605) 1.049 33.596 ( 0.605 0.605 0.605) 1.049 33.928 ( -0.454 -0.454 -0.454) 0.786 34.084 ( -2.081 -2.081 -2.081) 3.605 34.180 ( -0.121 -0.121 -0.121) 0.210 34.180 ( -0.121 -0.121 -0.121) 0.210 ======================= Grid point 83 (12/29) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.193 ( 11.635 7.191 7.191) 15.453 2.252 ( 7.696 11.955 11.955) 18.576 2.434 ( -0.830 -2.599 -2.599) 3.767 2.736 ( 2.782 -5.032 -5.032) 7.640 2.825 ( -2.937 0.729 0.729) 3.113 2.968 ( 1.110 -2.284 -2.284) 3.415 3.027 ( -3.170 0.800 0.800) 3.366 3.087 ( -5.009 2.830 2.830) 6.412 3.460 ( 4.225 -1.446 -1.446) 4.693 3.502 ( 4.948 3.598 3.598) 7.098 3.596 ( -1.736 4.884 4.884) 7.122 4.539 ( 1.913 3.857 3.857) 5.781 4.978 ( 9.057 9.136 9.136) 15.779 4.985 ( 7.710 7.338 7.338) 12.928 6.007 ( -3.320 -15.978 -15.978) 22.839 6.287 ( 14.665 18.024 18.024) 29.407 6.496 ( -2.420 2.152 2.152) 3.888 6.569 ( -8.888 0.249 0.249) 8.895 7.151 ( 5.724 1.309 1.309) 6.016 7.943 ( 6.664 -1.172 -1.172) 6.867 8.263 ( -15.042 14.010 14.010) 24.876 8.695 ( -2.944 -19.337 -19.337) 27.504 8.930 ( -11.158 -4.294 -4.294) 12.704 9.160 ( -1.332 -2.089 -2.089) 3.241 9.168 ( -1.700 -3.108 -3.108) 4.713 9.294 ( -20.000 -9.103 -9.103) 23.785 10.757 ( 26.183 19.069 19.069) 37.587 10.940 ( 0.357 -3.567 -3.567) 5.057 11.121 ( -5.128 -4.361 -4.361) 8.020 11.135 ( -3.624 -4.614 -4.614) 7.464 12.146 ( 11.711 12.171 12.171) 20.818 12.548 ( -2.013 4.447 4.447) 6.603 12.566 ( -3.648 1.992 1.992) 4.609 13.281 ( 12.091 11.403 11.403) 20.156 13.487 ( 20.699 -13.566 -13.566) 28.223 13.764 ( -1.400 -4.747 -4.747) 6.858 14.120 ( -11.540 3.559 3.559) 12.590 15.270 ( -0.616 -19.205 -19.205) 27.167 15.293 ( -9.851 -9.305 -9.305) 16.437 15.765 ( -29.480 -1.462 -1.462) 29.552 16.610 ( 7.140 2.717 2.717) 8.108 16.638 ( 4.427 3.088 3.088) 6.218 17.649 ( 16.669 -1.707 -1.707) 16.843 18.257 ( -2.501 -2.055 -2.055) 3.835 18.509 ( -12.255 2.041 2.041) 12.591 19.448 ( 7.605 1.098 1.098) 7.762 19.749 ( 3.109 -0.318 -0.318) 3.142 19.860 ( 0.642 1.069 1.069) 1.643 20.621 ( -1.118 12.233 12.233) 17.337 21.322 ( 4.535 -2.656 -2.656) 5.889 21.557 ( -11.555 5.768 5.768) 14.144 22.970 ( 7.797 -0.807 -0.807) 7.880 23.135 ( -1.339 5.158 5.158) 7.416 23.395 ( 3.919 -6.008 -6.008) 9.357 24.007 ( 5.437 -14.053 -14.053) 20.604 24.450 ( -29.358 1.791 1.791) 29.467 26.544 ( 23.065 9.436 9.436) 26.648 29.853 ( 4.162 7.072 7.072) 10.832 30.300 ( -0.446 -5.936 -5.936) 8.406 30.393 ( -6.623 -1.535 -1.535) 6.969 31.079 ( -1.056 -0.239 -0.239) 1.109 31.206 ( 1.295 0.591 0.591) 1.541 31.214 ( 0.534 0.825 0.825) 1.283 33.521 ( 8.755 -2.175 -2.175) 9.280 33.698 ( -2.731 3.320 3.320) 5.432 33.882 ( 4.936 -2.281 -2.281) 5.896 34.007 ( -3.196 -2.775 -2.775) 5.061 34.200 ( -7.288 1.564 1.564) 7.617 34.203 ( -2.993 0.710 0.710) 3.157 ======================= Grid point 84 (13/29) ======================= q-point: ( 0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.249 ( 9.051 -0.000 -0.000) 9.051 2.442 ( 1.195 -0.000 -0.000) 1.195 2.520 ( -0.677 -0.000 -0.000) 0.677 2.566 ( 9.598 -0.000 -0.000) 9.598 2.860 ( 2.085 -0.000 -0.000) 2.085 2.907 ( -3.954 -0.000 -0.000) 3.954 3.041 ( -4.755 -0.000 -0.000) 4.755 3.136 ( -6.044 -0.000 -0.000) 6.044 3.439 ( 5.403 -0.000 -0.000) 5.403 3.541 ( 2.249 -0.000 -0.000) 2.249 3.672 ( -1.528 -0.000 -0.000) 1.528 4.604 ( 0.623 -0.000 -0.000) 0.623 5.106 ( 11.026 -0.000 -0.000) 11.026 5.190 ( 12.329 -0.000 -0.000) 12.329 5.688 ( -3.840 -0.000 -0.000) 3.840 6.371 ( -1.591 -0.000 -0.000) 1.591 6.574 ( -8.549 -0.000 -0.000) 8.549 6.942 ( 9.416 -0.000 -0.000) 9.416 7.074 ( 11.333 0.000 0.000) 11.333 7.826 ( -5.440 -0.000 -0.000) 5.440 8.353 ( 2.656 -0.000 -0.000) 2.656 8.671 ( -29.070 -0.000 -0.000) 29.070 8.690 ( -16.627 0.000 0.000) 16.627 9.128 ( -1.105 -0.000 -0.000) 1.105 9.140 ( -6.123 -0.000 -0.000) 6.123 9.144 ( -1.721 -0.000 -0.000) 1.721 10.877 ( 2.254 -0.000 -0.000) 2.254 11.052 ( -3.679 -0.000 -0.000) 3.679 11.061 ( -5.507 -0.000 -0.000) 5.507 11.092 ( 28.345 -0.000 -0.000) 28.345 12.241 ( 4.387 -0.000 -0.000) 4.387 12.592 ( -6.350 -0.000 -0.000) 6.350 12.721 ( -10.878 -0.000 -0.000) 10.878 13.236 ( 33.083 -0.000 -0.000) 33.083 13.572 ( 9.027 -0.000 -0.000) 9.027 13.587 ( 8.872 0.000 0.000) 8.872 14.250 ( 0.838 -0.000 -0.000) 0.838 14.895 ( -9.292 -0.000 -0.000) 9.292 15.144 ( -11.639 -0.000 -0.000) 11.639 15.740 ( -30.455 -0.000 -0.000) 30.455 16.651 ( 7.614 -0.000 -0.000) 7.614 16.686 ( 5.197 -0.000 -0.000) 5.197 17.615 ( 18.213 -0.000 -0.000) 18.213 18.234 ( -5.512 -0.000 -0.000) 5.512 18.538 ( -10.935 -0.000 -0.000) 10.935 19.462 ( 10.036 -0.000 -0.000) 10.036 19.750 ( 1.852 -0.000 -0.000) 1.852 19.873 ( 3.009 -0.000 -0.000) 3.009 20.882 ( 0.320 -0.000 -0.000) 0.320 21.207 ( -5.475 -0.000 -0.000) 5.475 21.633 ( -18.108 -0.000 -0.000) 18.108 22.987 ( 12.267 -0.000 -0.000) 12.267 23.281 ( 5.958 -0.000 -0.000) 5.958 23.287 ( 4.099 -0.000 -0.000) 4.099 23.723 ( 4.060 -0.000 -0.000) 4.060 24.481 ( -32.243 -0.000 -0.000) 32.243 26.688 ( 25.690 -0.000 -0.000) 25.690 30.015 ( 3.243 -0.000 -0.000) 3.243 30.155 ( 0.201 0.000 0.000) 0.201 30.370 ( -7.031 -0.000 -0.000) 7.031 31.075 ( -1.311 -0.000 -0.000) 1.311 31.215 ( 1.244 -0.000 -0.000) 1.244 31.227 ( 0.425 -0.000 -0.000) 0.425 33.488 ( 8.903 -0.000 -0.000) 8.903 33.759 ( -0.514 -0.000 -0.000) 0.514 33.841 ( 6.182 -0.000 -0.000) 6.182 33.954 ( -5.287 -0.000 -0.000) 5.287 34.214 ( -3.284 -0.000 -0.000) 3.284 34.228 ( -9.109 -0.000 -0.000) 9.109 ======================= Grid point 89 (14/29) ======================= q-point: (-0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.126 ( 35.734 0.000 0.000) 35.734 1.126 ( 35.734 0.000 0.000) 35.734 2.042 ( 60.773 0.000 0.000) 60.773 2.823 ( -7.872 -0.000 -0.000) 7.872 2.861 ( -3.334 -0.000 -0.000) 3.334 2.861 ( -3.334 -0.000 -0.000) 3.334 2.967 ( 3.272 0.000 0.000) 3.272 2.993 ( 3.330 0.000 0.000) 3.330 2.993 ( 3.330 0.000 0.000) 3.330 3.610 ( -2.382 -0.000 -0.000) 2.382 3.641 ( -0.849 -0.000 -0.000) 0.849 4.438 ( -5.333 -0.000 -0.000) 5.333 4.585 ( 6.138 0.000 0.000) 6.138 4.585 ( 6.138 0.000 0.000) 6.138 5.238 ( 16.673 0.000 0.000) 16.673 6.720 ( -2.298 -0.000 -0.000) 2.298 6.720 ( -2.298 -0.000 -0.000) 2.298 6.860 ( 3.368 0.000 0.000) 3.368 6.880 ( -29.524 -0.000 -0.000) 29.524 7.834 ( 17.951 0.000 0.000) 17.951 7.834 ( 17.951 0.000 0.000) 17.951 9.028 ( 15.642 0.000 0.000) 15.642 9.084 ( -0.549 -0.000 -0.000) 0.549 9.084 ( -0.549 -0.000 -0.000) 0.549 9.216 ( -1.753 -0.000 -0.000) 1.753 10.321 ( -7.019 -0.000 -0.000) 7.019 10.348 ( -5.517 -0.000 -0.000) 5.517 10.348 ( -5.517 -0.000 -0.000) 5.517 11.194 ( -9.584 -0.000 -0.000) 9.584 11.533 ( 0.627 0.000 0.000) 0.627 11.663 ( 11.335 0.000 0.000) 11.335 12.269 ( 7.492 0.000 0.000) 7.492 12.269 ( 7.492 0.000 0.000) 7.492 12.544 ( 10.810 0.000 0.000) 10.810 14.130 ( -29.421 -0.000 -0.000) 29.421 14.130 ( -29.421 -0.000 -0.000) 29.421 14.797 ( 8.596 0.000 0.000) 8.596 15.909 ( -2.339 -0.000 -0.000) 2.339 15.909 ( -2.339 -0.000 -0.000) 2.339 16.122 ( -12.390 -0.000 -0.000) 12.390 16.659 ( -33.455 -0.000 -0.000) 33.455 16.757 ( 10.112 0.000 0.000) 10.112 16.757 ( 10.112 0.000 0.000) 10.112 18.159 ( -23.666 -0.000 -0.000) 23.666 19.013 ( 19.553 0.000 0.000) 19.553 19.326 ( -0.550 -0.000 -0.000) 0.550 19.627 ( -8.619 -0.000 -0.000) 8.619 20.179 ( 15.195 0.000 0.000) 15.195 20.179 ( 15.195 0.000 0.000) 15.195 20.542 ( 14.069 0.000 0.000) 14.069 20.972 ( 26.575 0.000 0.000) 26.575 23.231 ( -14.295 -0.000 -0.000) 14.295 23.231 ( -14.295 -0.000 -0.000) 14.295 23.898 ( -5.751 -0.000 -0.000) 5.751 24.819 ( 5.688 0.000 0.000) 5.688 24.819 ( 5.688 0.000 0.000) 5.688 25.126 ( -4.797 -0.000 -0.000) 4.797 29.464 ( 7.887 0.000 0.000) 7.887 30.591 ( -2.890 -0.000 -0.000) 2.890 30.591 ( -2.890 -0.000 -0.000) 2.890 31.116 ( 0.803 0.000 0.000) 0.803 31.130 ( 1.466 0.000 0.000) 1.466 31.130 ( 1.466 0.000 0.000) 1.466 33.462 ( -4.520 -0.000 -0.000) 4.520 33.484 ( -6.209 -0.000 -0.000) 6.209 34.107 ( -4.065 -0.000 -0.000) 4.065 34.139 ( 8.903 0.000 0.000) 8.903 34.196 ( 2.273 0.000 0.000) 2.273 34.196 ( 2.273 0.000 0.000) 2.273 ======================= Grid point 92 (15/29) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.364 ( 3.318 3.318 -2.076) 5.131 2.393 ( 4.018 4.018 -0.322) 5.691 2.501 ( 1.413 1.413 8.171) 8.412 2.731 ( 1.495 1.495 -2.568) 3.326 2.788 ( 1.997 1.997 -1.392) 3.148 2.909 ( -0.151 -0.151 -5.083) 5.088 3.034 ( -4.153 -4.153 4.517) 7.409 3.056 ( -4.414 -4.414 4.044) 7.438 3.476 ( 4.227 4.227 -3.956) 7.168 3.583 ( 0.020 0.020 3.676) 3.676 3.637 ( -0.399 -0.399 0.753) 0.941 4.609 ( 0.499 0.499 2.324) 2.429 5.236 ( 8.044 8.044 5.643) 12.699 5.262 ( 11.033 11.033 9.164) 18.095 5.667 ( -5.064 -5.064 -19.184) 20.478 6.408 ( -3.971 -3.971 0.554) 5.642 6.439 ( -2.931 -2.931 -0.214) 4.150 6.937 ( 13.464 13.464 19.934) 27.567 7.266 ( 5.383 5.383 8.072) 11.096 7.850 ( -10.109 -10.109 -18.266) 23.195 8.254 ( -10.935 -10.935 14.814) 21.414 8.428 ( -1.048 -1.048 -5.131) 5.340 8.584 ( -14.865 -14.865 -5.512) 21.732 9.114 ( -2.103 -2.103 -0.706) 3.057 9.115 ( -0.803 -0.803 -0.054) 1.137 9.130 ( -1.411 -1.411 -0.681) 2.108 10.911 ( 1.163 1.163 -1.854) 2.478 10.971 ( -0.336 -0.336 -5.859) 5.878 11.052 ( -4.533 -4.533 1.269) 6.535 11.322 ( 20.307 20.307 4.882) 29.130 12.341 ( 1.776 1.776 -0.177) 2.517 12.455 ( -3.295 -3.295 -3.786) 6.005 12.627 ( -7.123 -7.123 11.711) 15.448 13.577 ( 11.301 11.301 2.368) 16.157 13.620 ( 11.768 11.768 -11.384) 20.164 13.661 ( 7.142 7.142 -5.266) 11.391 14.250 ( 4.876 4.876 18.048) 19.320 14.835 ( -5.993 -5.993 -29.509) 30.702 15.043 ( -7.981 -7.981 -3.847) 11.925 15.468 ( -24.343 -24.343 16.077) 37.995 16.711 ( 4.977 4.977 -1.473) 7.191 16.719 ( 4.357 4.357 -1.468) 6.334 17.823 ( 10.102 10.102 -1.364) 14.351 18.059 ( 4.788 4.788 -17.053) 18.348 18.520 ( -15.082 -15.082 17.665) 27.694 19.572 ( 7.160 7.160 -0.140) 10.127 19.701 ( 4.630 4.630 -9.403) 11.458 19.952 ( -5.518 -5.518 10.235) 12.870 20.864 ( 5.563 5.563 14.631) 16.612 21.212 ( -5.935 -5.935 -10.244) 13.243 21.437 ( -10.782 -10.782 5.010) 16.050 23.111 ( 11.327 11.327 -1.088) 16.055 23.273 ( 5.406 5.406 -0.513) 7.662 23.331 ( 1.998 1.998 -2.151) 3.552 23.911 ( -6.561 -6.561 -0.289) 9.283 24.097 ( -14.160 -14.160 -0.330) 20.028 26.886 ( 13.915 13.915 -1.488) 19.735 30.026 ( 4.425 4.425 7.074) 9.445 30.200 ( -2.694 -2.694 -5.758) 6.904 30.287 ( -4.091 -4.091 -0.098) 5.787 31.065 ( -0.724 -0.724 0.204) 1.044 31.226 ( 0.598 0.598 0.110) 0.853 31.229 ( 0.435 0.435 0.109) 0.625 33.573 ( 5.953 5.953 -5.609) 10.116 33.740 ( 1.653 1.653 4.771) 5.312 33.892 ( -3.285 -3.285 -5.175) 6.954 33.951 ( 1.181 1.181 3.378) 3.768 34.083 ( -2.050 -2.050 -4.052) 4.982 34.221 ( -5.698 -5.698 6.649) 10.447 ======================= Grid point 96 (16/29) ======================= q-point: (-0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.671 ( 27.183 -7.074 0.000) 28.089 1.696 ( 27.279 -10.117 0.000) 29.095 2.617 ( -7.074 6.019 -0.000) 9.288 2.794 ( -3.457 1.585 -0.000) 3.803 2.842 ( -3.335 -3.553 0.000) 4.873 2.912 ( 29.036 -12.438 0.000) 31.588 3.003 ( 3.329 2.224 0.000) 4.004 3.062 ( 4.838 -1.436 0.000) 5.047 3.069 ( 5.528 -1.790 0.000) 5.810 3.554 ( 1.279 4.856 -0.000) 5.021 3.622 ( -0.265 0.416 -0.000) 0.494 4.438 ( 5.268 -1.025 0.000) 5.367 4.701 ( 8.594 -1.384 0.000) 8.705 4.725 ( 8.219 -4.258 0.000) 9.256 5.586 ( 22.399 -8.427 0.000) 23.932 6.392 ( -24.643 8.082 -0.000) 25.935 6.664 ( -1.453 3.147 -0.000) 3.467 6.719 ( -3.204 -2.107 -0.000) 3.834 6.949 ( 4.288 -3.398 0.000) 5.471 8.010 ( 20.179 12.936 0.000) 23.969 8.195 ( 22.273 -8.011 0.000) 23.670 9.055 ( -1.961 2.341 -0.000) 3.054 9.061 ( -0.567 1.658 -0.000) 1.753 9.191 ( -1.917 -0.362 -0.000) 1.951 9.318 ( -2.954 -13.824 0.000) 14.136 9.889 ( 0.261 17.872 -0.000) 17.874 10.198 ( -7.772 7.693 -0.000) 10.936 10.609 ( -7.789 -24.193 0.000) 25.416 11.040 ( -9.956 0.322 -0.000) 9.961 11.487 ( -0.754 7.130 -0.000) 7.170 11.866 ( 20.893 1.989 0.000) 20.987 12.397 ( 7.747 -1.301 0.000) 7.855 12.459 ( 8.846 -7.620 0.000) 11.675 12.755 ( 10.551 -5.852 0.000) 12.065 13.594 ( -30.721 9.147 -0.000) 32.054 13.714 ( -31.600 -6.339 -0.000) 32.229 14.780 ( 6.350 16.836 -0.000) 17.993 15.682 ( -14.054 10.453 -0.000) 17.515 15.768 ( -14.500 10.416 -0.000) 17.853 16.048 ( -14.506 -13.888 -0.000) 20.082 16.223 ( -10.922 -7.412 -0.000) 13.199 16.849 ( 11.719 10.427 0.000) 15.686 17.058 ( 2.293 -12.974 0.000) 13.175 17.883 ( -22.310 -10.871 -0.000) 24.818 19.182 ( 15.354 9.522 0.000) 18.067 19.321 ( 1.769 2.045 -0.000) 2.704 19.541 ( -6.732 -3.032 -0.000) 7.383 20.231 ( 19.185 20.403 -0.000) 28.007 20.488 ( 19.076 -5.816 0.000) 19.942 20.939 ( 18.348 -12.009 0.000) 21.929 21.394 ( 22.387 -7.247 0.000) 23.531 22.993 ( -14.584 1.880 -0.000) 14.705 23.043 ( -15.477 -4.456 -0.000) 16.106 23.691 ( -6.526 12.828 -0.000) 14.393 24.514 ( -1.833 27.374 -0.000) 27.435 24.956 ( 2.729 -8.763 0.000) 9.178 25.397 ( -2.915 -25.694 0.000) 25.859 29.626 ( 10.815 -2.897 0.000) 11.196 30.503 ( -3.548 5.217 -0.000) 6.309 30.540 ( -3.083 0.561 -0.000) 3.134 31.119 ( 0.896 0.876 0.000) 1.253 31.155 ( 1.266 -0.487 0.000) 1.356 31.166 ( 1.303 -1.426 0.000) 1.932 33.383 ( -6.572 0.042 -0.000) 6.572 33.473 ( -4.222 -7.966 0.000) 9.016 34.033 ( -5.997 -0.168 -0.000) 5.999 34.120 ( 5.742 10.309 -0.000) 11.801 34.239 ( 3.393 0.148 0.000) 3.397 34.321 ( 6.683 -2.491 0.000) 7.132 ======================= Grid point 105 (17/29) ======================= q-point: (-0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.041 ( 10.918 -1.723 0.000) 11.053 2.160 ( 15.492 -9.247 0.000) 18.042 2.458 ( -0.255 2.951 -0.000) 2.962 2.685 ( -4.339 5.045 -0.000) 6.654 2.859 ( -1.737 -3.698 0.000) 4.085 2.967 ( 1.050 4.983 -0.000) 5.093 3.149 ( 3.927 -1.974 0.000) 4.395 3.180 ( 5.291 -1.471 0.000) 5.491 3.264 ( -0.292 -5.248 0.000) 5.256 3.551 ( 5.523 3.808 0.000) 6.708 3.648 ( 3.140 -1.152 0.000) 3.344 4.585 ( 10.151 -0.368 0.000) 10.157 4.875 ( 8.617 -2.761 0.000) 9.048 4.929 ( 10.872 -4.528 0.000) 11.777 5.882 ( -18.905 8.600 -0.000) 20.769 6.182 ( 23.418 -15.131 0.000) 27.881 6.597 ( -0.221 3.785 -0.000) 3.791 6.709 ( -0.899 -0.946 0.000) 1.305 7.070 ( 8.450 -0.640 0.000) 8.474 8.088 ( 17.528 13.782 0.000) 22.297 8.688 ( 18.403 -9.614 0.000) 20.763 8.787 ( -12.302 18.067 -0.000) 21.858 9.034 ( 0.266 1.298 -0.000) 1.325 9.169 ( -3.082 0.918 -0.000) 3.216 9.178 ( -2.982 1.303 -0.000) 3.254 9.863 ( -9.813 15.384 -0.000) 18.247 10.127 ( 8.207 -18.375 0.000) 20.125 10.768 ( -9.884 -14.901 0.000) 17.881 10.913 ( -9.350 -3.255 -0.000) 9.901 11.349 ( -0.894 7.708 -0.000) 7.760 12.186 ( 20.926 1.357 0.000) 20.970 12.499 ( -0.319 -2.790 0.000) 2.808 12.686 ( 7.871 -4.529 0.000) 9.081 12.972 ( -1.900 -8.612 0.000) 8.819 13.092 ( -12.044 5.286 -0.000) 13.153 13.428 ( -22.820 -10.092 -0.000) 24.952 14.544 ( 0.379 18.975 -0.000) 18.978 15.249 ( -19.771 8.008 -0.000) 21.332 15.444 ( -8.087 6.955 -0.000) 10.666 16.083 ( -9.450 -12.160 0.000) 15.401 16.297 ( -9.750 -17.591 0.000) 20.112 16.797 ( 8.366 15.162 -0.000) 17.317 17.202 ( 2.336 -3.053 0.000) 3.845 17.819 ( -16.502 -16.976 0.000) 23.675 19.235 ( 9.362 6.916 0.000) 11.640 19.307 ( 6.931 8.707 -0.000) 11.128 19.509 ( -6.186 -5.324 -0.000) 8.162 20.216 ( 21.225 21.691 -0.000) 30.348 20.840 ( 16.312 -3.893 0.000) 16.770 21.301 ( 14.473 -2.408 0.000) 14.672 21.797 ( 14.293 -8.556 0.000) 16.658 22.782 ( -11.662 -0.419 -0.000) 11.669 22.933 ( -12.157 -9.070 -0.000) 15.168 23.413 ( -3.517 12.280 -0.000) 12.774 24.093 ( -1.808 23.760 -0.000) 23.829 25.110 ( -2.111 -10.236 0.000) 10.451 25.668 ( -6.547 -19.723 0.000) 20.781 29.850 ( 11.798 -4.064 0.000) 12.478 30.343 ( -4.122 8.379 -0.000) 9.338 30.494 ( -2.314 0.068 -0.000) 2.315 31.119 ( 0.826 0.849 -0.000) 1.184 31.177 ( 0.655 -0.429 0.000) 0.783 31.200 ( 0.601 -1.153 0.000) 1.301 33.302 ( -5.835 -1.827 -0.000) 6.115 33.535 ( -3.397 -7.175 0.000) 7.939 33.949 ( -7.063 -2.267 -0.000) 7.418 34.057 ( 6.912 10.403 -0.000) 12.490 34.282 ( 3.566 1.249 0.000) 3.778 34.431 ( 5.665 0.354 0.000) 5.676 ======================= Grid point 106 (18/29) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.052 ( 16.050 -3.682 3.682) 16.873 2.074 ( 17.290 -4.621 4.621) 18.484 2.485 ( -4.878 1.911 -1.911) 5.577 2.752 ( -1.210 1.078 -1.078) 1.946 2.791 ( -2.829 -0.376 0.376) 2.878 3.027 ( 1.850 2.840 -2.840) 4.422 3.128 ( 4.645 -1.024 1.024) 4.865 3.161 ( 5.955 -0.676 0.676) 6.031 3.211 ( 3.718 -4.147 4.147) 6.944 3.611 ( 1.048 0.873 -0.873) 1.620 3.618 ( 6.828 1.257 -1.257) 7.056 4.582 ( 11.848 -0.269 0.269) 11.855 4.865 ( 10.308 -2.245 2.245) 10.786 4.884 ( 10.707 -3.381 3.381) 11.726 5.991 ( -22.281 6.213 -6.213) 23.951 6.029 ( 27.600 -7.647 7.647) 29.643 6.654 ( -2.746 1.450 -1.450) 3.427 6.670 ( 0.759 -0.384 0.384) 0.933 7.065 ( 9.183 -2.684 2.684) 9.936 8.316 ( 21.980 7.368 -7.368) 24.325 8.467 ( 23.553 1.572 -1.572) 23.658 8.950 ( -10.421 8.628 -8.628) 16.046 9.042 ( -0.331 1.508 -1.508) 2.158 9.166 ( -1.649 -0.194 0.194) 1.672 9.200 ( -9.225 2.197 -2.197) 9.734 9.938 ( -7.099 14.070 -14.070) 21.126 10.032 ( 7.484 -13.083 13.083) 19.959 10.628 ( -11.383 -15.480 15.480) 24.674 10.889 ( -10.445 -0.538 0.538) 10.473 11.412 ( -2.876 6.481 -6.481) 9.607 12.202 ( 25.455 0.389 -0.389) 25.461 12.547 ( 1.512 -4.299 4.299) 6.265 12.564 ( 4.602 -3.529 3.529) 6.789 12.916 ( 2.492 -4.697 4.697) 7.095 13.226 ( -23.991 -0.900 0.900) 24.025 13.273 ( -19.646 -3.791 3.791) 20.364 14.728 ( 1.501 13.140 -13.140) 18.644 15.258 ( -24.473 8.192 -8.192) 27.077 15.560 ( -15.422 7.153 -7.153) 18.444 15.942 ( -4.476 -11.611 11.611) 17.019 16.151 ( -13.618 -12.699 12.699) 22.538 16.873 ( 7.970 13.299 -13.299) 20.427 17.248 ( 5.688 -7.775 7.775) 12.379 17.663 ( -13.714 -7.048 7.048) 16.953 19.249 ( -1.053 -1.562 1.562) 2.447 19.416 ( 14.569 8.460 -8.460) 18.852 19.459 ( -6.873 -2.303 2.303) 7.606 20.457 ( 21.864 13.399 -13.399) 28.933 20.758 ( 22.607 0.352 -0.352) 22.613 21.290 ( 15.685 -6.149 6.149) 17.934 21.701 ( 17.079 -1.658 1.658) 17.239 22.768 ( -13.069 0.021 -0.021) 13.069 22.878 ( -13.503 -6.054 6.054) 15.988 23.520 ( -5.550 8.320 -8.320) 13.009 24.430 ( -3.394 11.900 -11.900) 17.168 24.781 ( -2.165 6.787 -6.787) 9.839 25.604 ( -6.999 -25.500 25.500) 36.735 29.819 ( 12.660 -2.079 2.079) 12.997 30.434 ( -3.343 3.733 -3.733) 6.249 30.469 ( -3.027 1.757 -1.757) 3.917 31.124 ( 0.984 1.020 -1.020) 1.746 31.179 ( 0.787 -0.653 0.653) 1.213 31.187 ( 0.768 -0.831 0.831) 1.404 33.296 ( -8.281 -2.776 2.776) 9.165 33.474 ( -0.528 -4.418 4.418) 6.271 33.928 ( -8.408 -0.390 0.390) 8.426 34.169 ( 6.638 5.949 -5.949) 10.717 34.270 ( 4.270 2.347 -2.347) 5.408 34.424 ( 6.193 -0.312 0.312) 6.209 ======================= Grid point 112 (19/29) ======================= q-point: (-0.50 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.090 ( 1.532 1.532 -0.000) 2.166 2.383 ( -1.631 -1.631 0.000) 2.307 2.509 ( 6.688 6.688 -0.000) 9.459 2.543 ( 0.254 0.254 0.000) 0.359 2.895 ( 4.273 4.273 0.000) 6.044 2.909 ( -3.058 -3.058 -0.000) 4.325 3.200 ( 0.273 0.273 0.000) 0.386 3.241 ( 0.610 0.610 -0.000) 0.862 3.268 ( -0.747 -0.747 0.000) 1.056 3.562 ( 3.059 3.059 -0.000) 4.325 3.688 ( 0.308 0.308 -0.000) 0.435 4.672 ( 4.829 4.829 -0.000) 6.829 4.959 ( 2.372 2.372 -0.000) 3.354 5.121 ( 6.764 6.764 -0.000) 9.565 5.580 ( -7.380 -7.380 -0.000) 10.436 6.536 ( 4.600 4.600 -0.000) 6.506 6.569 ( -4.376 -4.376 -0.000) 6.189 6.731 ( -2.045 -2.045 -0.000) 2.892 7.194 ( 14.177 14.177 -0.000) 20.049 8.112 ( 14.548 14.548 -0.000) 20.574 8.353 ( 1.899 1.899 -0.000) 2.685 8.999 ( 1.474 1.474 -0.000) 2.085 9.100 ( 0.493 0.493 -0.000) 0.698 9.132 ( -0.726 -0.726 0.000) 1.027 9.211 ( 2.876 2.876 -0.000) 4.068 9.525 ( 3.970 3.970 0.000) 5.614 10.376 ( -8.795 -8.795 -0.000) 12.438 10.789 ( -4.228 -4.228 -0.000) 5.980 10.876 ( -11.740 -11.740 -0.000) 16.602 11.277 ( 2.396 2.396 -0.000) 3.388 12.325 ( 7.741 7.741 -0.000) 10.948 12.477 ( -6.309 -6.309 0.000) 8.923 12.779 ( 3.508 3.508 -0.000) 4.961 12.917 ( 0.930 0.930 -0.000) 1.315 13.142 ( -14.033 -14.033 -0.000) 19.846 13.335 ( -5.575 -5.575 -0.000) 7.884 14.368 ( 6.042 6.042 -0.000) 8.544 15.024 ( -4.755 -4.755 -0.000) 6.725 15.331 ( -1.284 -1.284 -0.000) 1.817 16.103 ( -9.272 -9.272 -0.000) 13.113 16.374 ( -14.516 -14.516 -0.000) 20.529 16.726 ( 10.895 10.895 -0.000) 15.407 17.240 ( 1.328 1.328 -0.000) 1.878 17.832 ( -15.513 -15.513 -0.000) 21.938 19.264 ( -2.076 -2.076 -0.000) 2.936 19.280 ( 18.053 18.053 -0.000) 25.531 19.505 ( -5.711 -5.711 -0.000) 8.077 20.214 ( 21.793 21.793 -0.000) 30.820 21.005 ( 6.042 6.042 -0.000) 8.545 21.421 ( 6.511 6.511 -0.000) 9.208 21.984 ( 1.645 1.645 -0.000) 2.326 22.691 ( -6.204 -6.204 -0.000) 8.774 22.926 ( -10.776 -10.776 -0.000) 15.239 23.288 ( 4.028 4.028 -0.000) 5.697 23.873 ( 11.368 11.368 -0.000) 16.076 25.172 ( -7.107 -7.107 -0.000) 10.050 25.767 ( -12.886 -12.886 -0.000) 18.223 30.029 ( 3.920 3.920 -0.000) 5.543 30.190 ( 2.450 2.450 -0.000) 3.464 30.476 ( -1.072 -1.072 -0.000) 1.517 31.119 ( 0.803 0.803 -0.000) 1.136 31.185 ( 0.012 0.012 -0.000) 0.017 31.214 ( -0.345 -0.345 -0.000) 0.487 33.272 ( -4.048 -4.048 -0.000) 5.725 33.566 ( -3.846 -3.846 -0.000) 5.439 33.911 ( -6.719 -6.719 -0.000) 9.502 34.029 ( 9.453 9.453 -0.000) 13.369 34.300 ( 2.672 2.672 -0.000) 3.779 34.471 ( 3.206 3.206 -0.000) 4.534 ======================= Grid point 114 (20/29) ======================= q-point: (-0.38 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.159 ( 1.347 2.363 4.378) 5.154 2.303 ( 2.569 -5.534 -1.614) 6.311 2.513 ( 4.819 -2.978 1.906) 5.977 2.678 ( 1.673 8.300 2.938) 8.962 2.823 ( 1.642 -3.590 -4.296) 5.834 2.971 ( 0.682 6.016 -2.328) 6.487 3.194 ( 0.342 -1.970 2.112) 2.908 3.239 ( 3.113 0.405 -0.348) 3.159 3.261 ( 0.458 -1.303 -0.118) 1.387 3.614 ( 2.795 2.426 0.847) 3.797 3.679 ( 1.906 0.071 -1.428) 2.383 4.722 ( 8.179 2.868 -1.132) 8.741 5.026 ( 7.820 1.140 5.093) 9.402 5.135 ( 12.970 -6.426 1.427) 14.545 5.575 ( -17.579 8.032 -4.005) 19.737 6.445 ( 8.348 -6.729 -0.360) 10.729 6.575 ( -2.145 3.248 -2.507) 4.630 6.738 ( 1.250 -4.521 5.596) 7.302 7.353 ( 27.136 1.243 4.363) 27.512 8.389 ( 14.416 23.728 -1.889) 27.828 8.466 ( -9.802 15.362 -5.857) 19.141 8.878 ( 17.954 -7.388 -16.017) 25.169 9.020 ( 0.522 1.663 -3.843) 4.220 9.128 ( -1.029 0.222 0.078) 1.056 9.163 ( 1.161 -1.240 -1.692) 2.397 9.588 ( -6.448 17.393 -15.761) 24.342 10.354 ( -1.574 -17.180 20.179) 26.548 10.687 ( -9.106 -13.186 6.100) 17.147 10.761 ( -10.946 -4.001 0.742) 11.678 11.283 ( -1.168 4.422 -4.927) 6.723 12.422 ( -1.746 3.076 5.718) 6.724 12.566 ( 4.714 -4.041 12.923) 14.338 12.671 ( -6.237 -8.054 -4.651) 11.198 12.929 ( -5.578 -6.562 3.937) 9.470 13.047 ( -0.937 0.038 2.072) 2.274 13.263 ( -4.159 -8.450 3.766) 10.143 14.517 ( 0.930 13.428 -1.541) 13.548 14.885 ( -14.532 -0.524 -11.411) 18.484 15.291 ( -6.692 3.885 -6.277) 9.964 16.055 ( -7.887 -11.850 13.591) 19.680 16.177 ( -15.133 -18.938 9.220) 25.936 16.761 ( 8.445 15.064 -16.982) 24.221 17.369 ( 3.714 0.292 10.384) 11.032 17.646 ( -8.297 -9.664 0.235) 12.739 19.263 ( -2.210 -3.307 4.394) 5.927 19.397 ( -4.538 -1.802 0.937) 4.972 19.477 ( 11.972 10.137 -7.920) 17.573 20.519 ( 22.351 20.801 -6.509) 31.219 21.072 ( 18.219 2.955 -0.024) 18.457 21.467 ( 7.491 4.771 -3.957) 9.723 21.914 ( 8.420 0.054 -6.803) 10.825 22.652 ( -8.067 -5.392 4.837) 10.842 22.807 ( -12.359 -9.489 5.053) 16.381 23.375 ( 1.245 5.297 -0.392) 5.455 24.142 ( 3.334 18.686 4.609) 19.533 24.760 ( -6.578 -7.757 -25.797) 27.730 25.804 ( -13.910 -21.228 26.996) 37.053 30.039 ( 11.826 -1.912 1.289) 12.048 30.287 ( -2.892 8.413 -0.681) 8.922 30.427 ( -2.033 -0.671 -4.325) 4.826 31.123 ( 1.012 1.089 -1.136) 1.871 31.193 ( 0.193 -0.253 0.978) 1.029 31.207 ( -0.035 -0.807 0.249) 0.845 33.236 ( -6.933 -4.722 3.625) 9.138 33.548 ( 0.426 -4.004 4.578) 6.097 33.817 ( -9.000 -3.379 -1.244) 9.694 34.162 ( 8.074 8.767 -1.386) 11.999 34.297 ( 3.809 2.558 -5.310) 7.018 34.494 ( 4.325 1.770 -1.183) 4.821 ======================= Grid point 123 (21/29) ======================= q-point: (-0.38 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.243 ( -2.839 -2.839 -2.300) 4.627 2.243 ( 0.587 0.587 4.552) 4.627 2.575 ( -2.774 -2.774 2.774) 4.805 2.772 ( 1.954 1.954 -6.480) 7.044 2.772 ( 4.971 4.971 -0.445) 7.044 2.941 ( 3.151 3.151 -3.151) 5.457 3.213 ( -3.626 -3.626 3.626) 6.281 3.264 ( 1.542 1.542 -1.910) 2.899 3.264 ( 1.787 1.787 -1.420) 2.899 3.662 ( 0.427 0.427 -2.607) 2.676 3.662 ( 1.881 1.881 0.299) 2.676 4.775 ( 4.192 4.192 -4.192) 7.260 5.253 ( 1.279 1.279 -1.279) 2.216 5.270 ( -4.504 -4.504 -8.854) 10.907 5.270 ( 4.401 4.401 8.956) 10.907 6.506 ( 0.034 0.034 -2.907) 2.907 6.506 ( 1.949 1.949 0.923) 2.907 6.800 ( -5.056 -5.056 5.056) 8.757 7.923 ( -2.037 -2.037 -32.711) 32.838 7.923 ( 21.129 21.129 13.619) 32.838 8.774 ( 4.669 4.669 -21.433) 22.427 8.774 ( 15.845 15.845 0.919) 22.427 8.952 ( 4.286 4.286 -4.286) 7.424 9.143 ( -0.167 -0.167 -1.737) 1.753 9.143 ( 1.102 1.102 0.802) 1.753 9.384 ( 9.484 9.484 -9.484) 16.427 10.533 ( -15.352 -15.352 15.352) 26.590 10.662 ( -7.903 -7.903 6.385) 12.871 10.662 ( -6.891 -6.891 8.409) 12.871 11.231 ( 2.330 2.330 -2.330) 4.036 12.486 ( -9.514 -9.514 2.328) 13.654 12.486 ( -4.723 -4.723 11.909) 13.654 12.837 ( -8.529 -8.529 -2.107) 12.245 12.837 ( -1.438 -1.438 12.075) 12.245 13.084 ( 4.635 4.635 -4.635) 8.028 13.267 ( -6.284 -6.284 6.284) 10.885 14.591 ( -1.002 -1.002 -9.262) 9.369 14.591 ( 5.841 5.841 4.423) 9.369 15.169 ( 1.689 1.689 -1.689) 2.926 16.131 ( -16.052 -16.052 14.999) 27.208 16.131 ( -15.350 -15.350 16.403) 27.208 16.673 ( 17.983 17.983 -17.983) 31.148 17.535 ( -5.308 -5.308 -1.858) 7.733 17.535 ( -0.530 -0.530 7.697) 7.733 19.320 ( -6.096 -6.096 1.652) 8.777 19.320 ( -3.133 -3.133 7.577) 8.777 19.513 ( 12.416 12.416 -12.416) 21.505 20.632 ( 16.438 16.438 -16.438) 28.471 21.358 ( 2.848 2.848 -17.168) 17.635 21.358 ( 12.395 12.395 1.925) 17.635 21.909 ( 6.954 6.954 -6.954) 12.045 22.693 ( -10.265 -10.265 4.267) 15.130 22.693 ( -6.266 -6.266 12.264) 15.130 23.408 ( 0.804 0.804 -0.804) 1.392 24.345 ( -1.401 -1.401 -16.612) 16.729 24.345 ( 10.607 10.607 7.405) 16.729 25.909 ( -22.316 -22.316 22.316) 38.652 30.209 ( 0.306 0.306 -7.746) 7.758 30.209 ( 5.266 5.266 2.174) 7.758 30.357 ( 0.774 0.774 -0.774) 1.341 31.121 ( 1.199 1.199 -1.199) 2.076 31.205 ( -0.558 -0.558 0.165) 0.807 31.205 ( -0.296 -0.296 0.689) 0.807 33.210 ( -5.759 -5.759 5.759) 9.974 33.664 ( -5.984 -5.984 -2.430) 8.804 33.664 ( -0.375 -0.375 8.788) 8.804 34.248 ( 3.977 3.977 -8.109) 9.868 34.248 ( 6.731 6.731 -2.599) 9.868 34.518 ( 2.606 2.606 -2.606) 4.514 ======================= Grid point 164 (22/29) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.455 ( -1.412 -1.412 -1.412) 2.445 2.455 ( -1.385 -1.385 -1.385) 2.399 2.455 ( 2.797 2.797 2.797) 4.844 2.839 ( 0.000 0.000 0.000) 0.000 2.839 ( 0.000 0.000 0.000) 0.000 2.929 ( -1.815 -1.815 -1.815) 3.144 2.929 ( 0.899 0.899 0.899) 1.557 2.929 ( 0.916 0.916 0.916) 1.587 3.584 ( -2.720 -2.720 -2.720) 4.711 3.584 ( 1.347 1.347 1.347) 2.333 3.584 ( 1.373 1.373 1.373) 2.378 4.617 ( -0.000 -0.000 -0.000) 0.000 5.478 ( -7.132 -7.132 -7.132) 12.354 5.478 ( 3.532 3.532 3.532) 6.118 5.478 ( 3.600 3.600 3.600) 6.236 6.350 ( -0.000 -0.000 -0.000) 0.000 6.350 ( -0.000 -0.000 -0.000) 0.000 7.139 ( -0.000 -0.000 -0.000) 0.000 7.681 ( -9.888 -9.888 -9.888) 17.126 7.681 ( -9.700 -9.700 -9.700) 16.801 7.681 ( 19.588 19.588 19.588) 33.927 8.425 ( -0.000 -0.000 -0.000) 0.000 8.425 ( -0.000 -0.000 -0.000) 0.000 9.101 ( -0.510 -0.510 -0.510) 0.883 9.101 ( 0.252 0.252 0.252) 0.437 9.101 ( 0.257 0.257 0.257) 0.446 10.957 ( -0.967 -0.967 -0.967) 1.676 10.957 ( -0.949 -0.949 -0.949) 1.644 10.957 ( 1.916 1.916 1.916) 3.319 11.699 ( -0.000 -0.000 -0.000) 0.000 12.401 ( -2.033 -2.033 -2.033) 3.522 12.401 ( -1.995 -1.995 -1.995) 3.455 12.401 ( 4.028 4.028 4.028) 6.977 13.775 ( -0.438 -0.438 -0.438) 0.759 13.775 ( -0.430 -0.430 -0.430) 0.745 13.775 ( 0.868 0.868 0.868) 1.504 14.732 ( -11.057 -11.057 -11.057) 19.151 14.732 ( -10.847 -10.847 -10.847) 18.787 14.732 ( 21.904 21.904 21.904) 37.938 14.905 ( -0.000 -0.000 -0.000) 0.000 16.784 ( -0.000 -0.000 -0.000) 0.000 16.784 ( -0.000 -0.000 -0.000) 0.000 18.132 ( -5.255 -5.255 -5.255) 9.102 18.132 ( -5.156 -5.156 -5.156) 8.930 18.132 ( 10.411 10.411 10.411) 18.032 19.779 ( -3.006 -3.006 -3.006) 5.207 19.779 ( -2.949 -2.949 -2.949) 5.108 19.779 ( 5.955 5.955 5.955) 10.315 21.106 ( -4.870 -4.870 -4.870) 8.436 21.106 ( -4.778 -4.778 -4.778) 8.276 21.106 ( 9.648 9.648 9.648) 16.711 23.370 ( -0.238 -0.238 -0.238) 0.412 23.370 ( 0.118 0.118 0.118) 0.204 23.370 ( 0.120 0.120 0.120) 0.208 23.796 ( -0.000 -0.000 -0.000) 0.000 23.796 ( -0.000 -0.000 -0.000) 0.000 27.099 ( -0.000 -0.000 -0.000) 0.000 30.159 ( -2.092 -2.092 -2.092) 3.623 30.159 ( -2.052 -2.052 -2.052) 3.554 30.159 ( 4.144 4.144 4.144) 7.177 31.054 ( -0.000 -0.000 -0.000) 0.000 31.235 ( -0.000 -0.000 -0.000) 0.000 31.235 ( -0.000 -0.000 -0.000) 0.000 33.750 ( -5.315 -5.315 -5.315) 9.206 33.750 ( 2.632 2.632 2.632) 4.559 33.750 ( 2.683 2.683 2.683) 4.647 34.057 ( -2.342 -2.342 -2.342) 4.056 34.057 ( -2.297 -2.297 -2.297) 3.979 34.057 ( 4.639 4.639 4.639) 8.034 ======================= Grid point 171 (23/29) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.000 ( 21.167 0.000 0.000) 21.167 2.000 ( 21.167 0.000 0.000) 21.167 2.521 ( -10.124 -0.000 -0.000) 10.124 2.775 ( -0.777 -0.000 -0.000) 0.777 2.775 ( -0.777 -0.000 -0.000) 0.777 3.096 ( 4.720 0.000 0.000) 4.720 3.121 ( 4.681 0.000 0.000) 4.681 3.121 ( 4.681 0.000 0.000) 4.681 3.132 ( 8.701 0.000 0.000) 8.701 3.626 ( 0.456 0.000 0.000) 0.456 3.647 ( 5.920 0.000 0.000) 5.920 4.578 ( 13.651 0.000 0.000) 13.651 4.833 ( 10.767 0.000 0.000) 10.767 4.833 ( 10.767 0.000 0.000) 10.767 5.914 ( 29.648 0.000 0.000) 29.648 6.103 ( -22.240 -0.000 -0.000) 22.240 6.663 ( -2.030 -0.000 -0.000) 2.030 6.663 ( -2.030 -0.000 -0.000) 2.030 7.022 ( 10.342 0.000 0.000) 10.342 8.490 ( 25.411 0.000 0.000) 25.411 8.490 ( 25.411 0.000 0.000) 25.411 9.069 ( -0.321 -0.000 -0.000) 0.321 9.069 ( -0.321 -0.000 -0.000) 0.321 9.133 ( -5.978 -0.000 -0.000) 5.978 9.157 ( -1.901 -0.000 -0.000) 1.901 10.100 ( -7.736 -0.000 -0.000) 7.736 10.161 ( -6.603 -0.000 -0.000) 6.603 10.161 ( -6.603 -0.000 -0.000) 6.603 10.871 ( -11.921 -0.000 -0.000) 11.921 11.530 ( -1.777 -0.000 -0.000) 1.777 12.233 ( 24.897 0.000 0.000) 24.897 12.467 ( -0.408 -0.000 -0.000) 0.408 12.467 ( -0.408 -0.000 -0.000) 0.408 12.875 ( 9.992 0.000 0.000) 9.992 13.216 ( -24.911 -0.000 -0.000) 24.911 13.216 ( -24.911 -0.000 -0.000) 24.911 14.990 ( 1.223 0.000 0.000) 1.223 15.439 ( -32.029 -0.000 -0.000) 32.029 15.693 ( -10.614 -0.000 -0.000) 10.614 15.693 ( -10.614 -0.000 -0.000) 10.614 15.874 ( -17.321 -0.000 -0.000) 17.321 17.122 ( 12.611 0.000 0.000) 12.611 17.122 ( 12.611 0.000 0.000) 12.611 17.518 ( -14.768 -0.000 -0.000) 14.768 19.220 ( -3.317 -0.000 -0.000) 3.317 19.425 ( -6.629 -0.000 -0.000) 6.629 19.545 ( 12.973 0.000 0.000) 12.973 20.767 ( 23.407 0.000 0.000) 23.407 20.767 ( 23.407 0.000 0.000) 23.407 21.104 ( 21.791 0.000 0.000) 21.791 21.662 ( 19.219 0.000 0.000) 19.219 22.779 ( -14.934 -0.000 -0.000) 14.934 22.779 ( -14.934 -0.000 -0.000) 14.934 23.674 ( -8.454 -0.000 -0.000) 8.454 24.883 ( -2.539 -0.000 -0.000) 2.539 24.883 ( -2.539 -0.000 -0.000) 2.539 24.922 ( -8.715 -0.000 -0.000) 8.715 29.788 ( 13.412 0.000 0.000) 13.412 30.495 ( -3.258 -0.000 -0.000) 3.258 30.495 ( -3.258 -0.000 -0.000) 3.258 31.145 ( 1.079 0.000 0.000) 1.079 31.169 ( 0.967 0.000 0.000) 0.967 31.169 ( 0.967 0.000 0.000) 0.967 33.254 ( -8.658 -0.000 -0.000) 8.658 33.403 ( 0.550 0.000 0.000) 0.550 33.921 ( -8.362 -0.000 -0.000) 8.362 34.305 ( 5.062 0.000 0.000) 5.062 34.305 ( 5.062 0.000 0.000) 5.062 34.374 ( 6.442 0.000 0.000) 6.442 ======================= Grid point 180 (24/29) ======================= q-point: (-0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.182 ( 4.766 4.118 0.000) 6.299 2.248 ( 7.758 -3.521 0.000) 8.520 2.435 ( -2.604 -4.628 0.000) 5.310 2.764 ( 4.609 5.531 -0.000) 7.200 2.820 ( 4.446 -1.742 0.000) 4.775 3.087 ( 2.431 6.191 -0.000) 6.652 3.157 ( -0.289 -0.239 -0.000) 0.375 3.214 ( 1.951 -2.481 0.000) 3.157 3.230 ( 3.681 -3.225 0.000) 4.894 3.639 ( 2.496 1.213 0.000) 2.776 3.705 ( 3.202 1.447 0.000) 3.514 4.765 ( 11.235 1.601 0.000) 11.348 5.003 ( 11.129 0.507 0.000) 11.141 5.041 ( 13.159 -4.520 0.000) 13.914 5.746 ( -17.405 8.092 -0.000) 19.194 6.346 ( 17.907 -4.945 0.000) 18.577 6.621 ( -1.868 0.964 -0.000) 2.102 6.650 ( -2.619 -2.525 -0.000) 3.637 7.309 ( 28.532 -1.930 0.000) 28.597 8.665 ( 21.441 20.211 0.000) 29.465 8.857 ( 0.530 13.817 -0.000) 13.827 8.938 ( 14.981 -0.342 0.000) 14.985 9.059 ( 0.714 0.984 -0.000) 1.216 9.126 ( -2.323 -0.952 -0.000) 2.511 9.151 ( 0.604 -2.404 0.000) 2.479 9.937 ( -3.261 1.824 -0.000) 3.736 9.985 ( -4.702 2.283 -0.000) 5.227 10.336 ( -8.782 -22.171 0.000) 23.847 10.708 ( -13.243 -2.745 -0.000) 13.524 11.416 ( -4.564 6.817 -0.000) 8.204 12.285 ( -23.257 -1.793 -0.000) 23.326 12.430 ( -21.736 -18.391 -0.000) 28.472 12.574 ( 22.220 3.780 0.000) 22.539 12.943 ( 5.579 3.400 0.000) 6.534 13.029 ( 0.710 0.998 -0.000) 1.225 13.120 ( -0.702 -7.347 0.000) 7.380 14.782 ( -6.496 17.672 -0.000) 18.828 14.989 ( -21.262 0.568 -0.000) 21.269 15.422 ( -9.487 7.795 -0.000) 12.279 15.713 ( -11.565 -18.063 0.000) 21.448 15.805 ( -15.889 -16.482 0.000) 22.894 17.136 ( 7.899 14.300 -0.000) 16.336 17.286 ( 9.087 1.031 0.000) 9.146 17.504 ( -2.035 -9.335 0.000) 9.555 19.187 ( -3.394 -2.533 -0.000) 4.236 19.338 ( -7.432 -2.451 -0.000) 7.825 19.668 ( 10.754 6.042 0.000) 12.335 20.922 ( 25.827 21.580 0.000) 33.656 21.110 ( 21.693 1.604 0.000) 21.753 21.484 ( 16.186 -4.374 0.000) 16.767 21.925 ( 13.179 -2.348 0.000) 13.387 22.583 ( -12.243 -1.412 -0.000) 12.324 22.629 ( -11.965 -7.104 -0.000) 13.915 23.498 ( -5.002 7.244 -0.000) 8.803 24.423 ( -3.426 24.073 -0.000) 24.316 24.882 ( -7.522 -9.017 0.000) 11.743 25.180 ( -11.819 -25.086 0.000) 27.731 30.002 ( 13.607 -1.378 0.000) 13.676 30.404 ( -2.862 5.988 -0.000) 6.637 30.454 ( -2.550 -0.394 -0.000) 2.580 31.149 ( 1.021 1.112 -0.000) 1.509 31.181 ( 0.455 -0.157 0.000) 0.481 31.191 ( 0.359 -1.024 0.000) 1.085 33.152 ( -7.859 -2.915 -0.000) 8.383 33.454 ( 1.840 -3.580 0.000) 4.025 33.793 ( -9.412 -0.914 -0.000) 9.456 34.305 ( 6.587 8.152 -0.000) 10.481 34.373 ( 5.251 1.641 0.000) 5.502 34.490 ( 4.099 -2.182 0.000) 4.644 ======================= Grid point 187 (25/29) ======================= q-point: (-0.50 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.154 ( 2.657 2.657 -0.000) 3.758 2.329 ( -1.901 -1.901 -0.000) 2.689 2.478 ( -4.668 -4.668 -0.000) 6.602 2.753 ( 8.940 8.940 -0.000) 12.643 2.896 ( 2.475 2.475 -0.000) 3.500 3.034 ( 4.627 4.627 -0.000) 6.544 3.151 ( -1.852 -1.852 -0.000) 2.619 3.251 ( -0.139 -0.139 -0.000) 0.197 3.286 ( 0.095 0.095 -0.000) 0.135 3.653 ( 2.995 2.995 -0.000) 4.236 3.713 ( 1.262 1.262 -0.000) 1.785 4.837 ( 5.695 5.695 -0.000) 8.054 5.090 ( 6.258 6.258 -0.000) 8.850 5.304 ( 4.653 4.653 -0.000) 6.581 5.422 ( -2.943 -2.943 0.000) 4.162 6.505 ( -0.136 -0.136 -0.000) 0.192 6.597 ( -0.201 -0.201 -0.000) 0.285 6.653 ( -3.017 -3.017 -0.000) 4.267 7.710 ( 20.809 20.809 0.000) 29.429 8.465 ( 6.002 6.002 -0.000) 8.488 8.691 ( 22.903 22.903 -0.000) 32.390 9.048 ( 1.770 1.770 -0.000) 2.503 9.105 ( -0.035 -0.035 -0.000) 0.049 9.109 ( -0.728 -0.728 0.000) 1.030 9.353 ( 6.561 6.561 -0.000) 9.279 9.682 ( 6.275 6.275 0.000) 8.874 10.084 ( -9.968 -9.968 -0.000) 14.096 10.494 ( -13.638 -13.638 -0.000) 19.287 10.577 ( -9.903 -9.903 0.000) 14.005 11.312 ( -0.025 -0.025 -0.000) 0.035 12.074 ( -15.888 -15.888 0.000) 22.469 12.400 ( -25.444 -25.444 -0.000) 35.984 12.711 ( 12.909 12.909 -0.000) 18.256 12.991 ( 6.614 6.614 -0.000) 9.354 13.080 ( 3.971 3.971 -0.000) 5.615 13.167 ( -5.172 -5.172 -0.000) 7.315 14.554 ( 5.603 5.603 -0.000) 7.923 14.824 ( -7.636 -7.636 -0.000) 10.799 15.287 ( -1.545 -1.545 -0.000) 2.185 15.763 ( -13.254 -13.254 -0.000) 18.743 15.823 ( -20.083 -20.083 -0.000) 28.401 17.077 ( 12.423 12.423 -0.000) 17.569 17.346 ( 5.080 5.080 -0.000) 7.185 17.569 ( -3.689 -3.689 -0.000) 5.217 19.186 ( -2.988 -2.988 -0.000) 4.226 19.295 ( -6.092 -6.092 -0.000) 8.616 19.701 ( 8.904 8.904 -0.000) 12.592 20.952 ( 25.682 25.682 -0.000) 36.321 21.274 ( 11.885 11.885 -0.000) 16.808 21.628 ( 6.623 6.623 -0.000) 9.367 22.060 ( 3.415 3.415 0.000) 4.829 22.492 ( -6.775 -6.775 -0.000) 9.581 22.609 ( -10.276 -10.276 -0.000) 14.532 23.397 ( 2.880 2.880 -0.000) 4.072 24.195 ( 9.727 9.727 -0.000) 13.756 24.898 ( -10.629 -10.629 -0.000) 15.031 25.280 ( -18.756 -18.756 -0.000) 26.525 30.176 ( 5.561 5.561 -0.000) 7.864 30.277 ( 3.103 3.103 -0.000) 4.388 30.437 ( -1.413 -1.413 -0.000) 1.998 31.148 ( 1.059 1.059 -0.000) 1.498 31.186 ( 0.023 0.023 -0.000) 0.033 31.202 ( -0.433 -0.433 -0.000) 0.613 33.114 ( -5.692 -5.692 -0.000) 8.050 33.514 ( -0.484 -0.484 -0.000) 0.685 33.711 ( -6.266 -6.266 -0.000) 8.861 34.291 ( 7.933 7.933 -0.000) 11.219 34.401 ( 3.827 3.827 -0.000) 5.412 34.538 ( 1.196 1.196 -0.000) 1.691 ======================= Grid point 189 (26/29) ======================= q-point: (-0.38 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.211 ( 1.239 0.888 -0.888) 1.764 2.267 ( -1.071 0.740 -0.740) 1.497 2.446 ( -3.303 -5.304 5.304) 8.196 2.863 ( 7.539 3.259 -3.259) 8.836 2.881 ( 7.415 2.435 -2.435) 8.176 3.071 ( 1.470 5.014 -5.014) 7.242 3.141 ( -2.087 -1.103 1.103) 2.606 3.257 ( 1.079 -1.594 1.594) 2.499 3.274 ( 0.659 -1.117 1.117) 1.712 3.681 ( 3.431 0.692 -0.692) 3.567 3.720 ( 0.994 1.820 -1.820) 2.759 4.880 ( 6.699 2.666 -2.666) 7.687 5.199 ( 11.043 -0.837 0.837) 11.106 5.216 ( 10.210 -1.527 1.527) 10.436 5.475 ( -12.306 6.617 -6.617) 15.460 6.496 ( 4.205 -0.335 0.335) 4.232 6.567 ( -2.722 1.508 -1.508) 3.458 6.655 ( -2.607 -4.159 4.159) 6.433 7.869 ( 40.659 -1.168 1.168) 40.693 8.548 ( -10.463 19.639 -19.639) 29.679 8.990 ( 17.647 8.949 -8.949) 21.716 9.032 ( 2.855 2.489 -2.489) 4.532 9.079 ( 3.389 2.998 -2.998) 5.428 9.145 ( 5.539 1.260 -1.260) 5.818 9.216 ( 13.345 3.533 -3.533) 14.249 9.751 ( -3.361 13.343 -13.343) 19.167 10.066 ( -4.816 -14.711 14.711) 21.355 10.347 ( -7.380 -13.857 13.857) 20.940 10.508 ( -16.156 -3.410 3.410) 16.861 11.304 ( -3.541 3.066 -3.066) 5.598 12.043 ( -23.825 -13.539 13.539) 30.565 12.119 ( -26.460 -14.598 14.598) 33.561 12.848 ( 16.763 3.885 -3.885) 17.641 12.980 ( 6.166 5.563 -5.563) 9.996 13.124 ( -3.545 -2.870 2.870) 5.389 13.145 ( 7.116 -0.383 0.383) 7.137 14.665 ( -3.073 5.495 -5.495) 8.357 14.699 ( -8.566 1.470 -1.470) 8.815 15.254 ( -5.731 3.984 -3.984) 8.036 15.657 ( -13.539 -15.135 15.135) 25.328 15.690 ( -15.791 -12.622 12.622) 23.832 17.141 ( 11.447 12.953 -12.953) 21.600 17.446 ( 5.622 -1.449 1.449) 5.984 17.516 ( -0.090 -1.397 1.397) 1.978 19.171 ( -2.414 -3.746 3.746) 5.821 19.241 ( -7.525 -2.139 2.139) 8.110 19.763 ( 7.825 4.962 -4.962) 10.511 21.139 ( 22.268 16.743 -16.743) 32.504 21.431 ( 20.806 2.105 -2.105) 21.018 21.639 ( 6.524 5.209 -5.209) 9.840 22.060 ( 7.396 2.581 -2.581) 8.247 22.460 ( -7.442 -4.787 4.787) 10.061 22.515 ( -10.863 -5.825 5.825) 13.633 23.436 ( -0.080 1.753 -1.753) 2.480 24.385 ( 2.470 4.776 -4.776) 7.192 24.594 ( -8.939 5.869 -5.869) 12.198 25.231 ( -17.360 -22.416 22.416) 36.143 30.198 ( 11.456 -0.646 0.646) 11.492 30.354 ( -1.963 3.943 -3.943) 5.912 30.394 ( -1.783 1.301 -1.301) 2.562 31.154 ( 0.992 0.982 -0.982) 1.707 31.191 ( 0.083 -0.377 0.377) 0.540 31.195 ( -0.156 -0.385 0.385) 0.566 33.072 ( -6.161 -3.366 3.366) 7.786 33.518 ( 2.469 -3.620 3.620) 5.684 33.656 ( -8.711 -0.191 0.191) 8.715 34.372 ( 6.596 4.186 -4.186) 8.863 34.407 ( 4.292 3.828 -3.828) 6.909 34.547 ( 1.945 -0.587 0.587) 2.115 ======================= Grid point 258 (27/29) ======================= q-point: (-0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.279 ( 0.532 0.000 0.000) 0.532 2.279 ( 0.532 0.000 0.000) 0.532 2.310 ( -3.889 -0.000 -0.000) 3.889 2.919 ( 8.745 0.000 0.000) 8.745 2.919 ( 8.745 0.000 0.000) 8.745 3.136 ( -2.179 -0.000 -0.000) 2.179 3.187 ( 1.115 0.000 0.000) 1.115 3.217 ( 1.119 0.000 0.000) 1.119 3.217 ( 1.119 0.000 0.000) 1.119 3.692 ( 3.548 0.000 0.000) 3.548 3.750 ( 1.126 0.000 0.000) 1.126 4.921 ( 7.558 0.000 0.000) 7.558 5.191 ( 11.826 0.000 0.000) 11.826 5.191 ( 11.826 0.000 0.000) 11.826 5.586 ( -12.609 -0.000 -0.000) 12.609 6.494 ( 5.717 0.000 0.000) 5.717 6.587 ( -2.786 -0.000 -0.000) 2.786 6.587 ( -2.786 -0.000 -0.000) 2.786 7.853 ( 44.373 0.000 0.000) 44.373 8.930 ( -5.109 -0.000 -0.000) 5.109 9.066 ( 0.886 0.000 0.000) 0.886 9.066 ( 0.886 0.000 0.000) 0.886 9.114 ( -1.021 -0.000 -0.000) 1.021 9.269 ( 24.957 0.000 0.000) 24.957 9.269 ( 24.957 0.000 0.000) 24.957 9.860 ( -7.828 -0.000 -0.000) 7.828 9.985 ( -4.764 -0.000 -0.000) 4.764 9.985 ( -4.764 -0.000 -0.000) 4.764 10.455 ( -17.965 -0.000 -0.000) 17.965 11.391 ( -7.117 -0.000 -0.000) 7.117 11.837 ( -30.567 -0.000 -0.000) 30.567 11.837 ( -30.567 -0.000 -0.000) 30.567 12.930 ( 19.596 0.000 0.000) 19.596 13.038 ( 0.448 0.000 0.000) 0.448 13.116 ( 7.233 0.000 0.000) 7.233 13.116 ( 7.233 0.000 0.000) 7.233 14.712 ( -13.327 -0.000 -0.000) 13.327 14.801 ( -11.433 -0.000 -0.000) 11.433 15.378 ( -9.337 -0.000 -0.000) 9.337 15.378 ( -9.337 -0.000 -0.000) 9.337 15.438 ( -12.391 -0.000 -0.000) 12.391 17.408 ( 4.912 0.000 0.000) 4.912 17.427 ( 7.425 0.000 0.000) 7.425 17.427 ( 7.425 0.000 0.000) 7.425 19.114 ( -3.097 -0.000 -0.000) 3.097 19.207 ( -7.667 -0.000 -0.000) 7.667 19.832 ( 6.458 0.000 0.000) 6.458 21.466 ( 21.958 0.000 0.000) 21.958 21.466 ( 21.958 0.000 0.000) 21.958 21.667 ( 14.080 0.000 0.000) 14.080 22.080 ( 9.161 0.000 0.000) 9.161 22.404 ( -10.146 -0.000 -0.000) 10.146 22.404 ( -10.146 -0.000 -0.000) 10.146 23.481 ( -3.458 -0.000 -0.000) 3.458 24.650 ( -8.697 -0.000 -0.000) 8.697 24.681 ( -9.437 -0.000 -0.000) 9.437 24.681 ( -9.437 -0.000 -0.000) 9.437 30.187 ( 12.037 0.000 0.000) 12.037 30.416 ( -1.962 -0.000 -0.000) 1.962 30.416 ( -1.962 -0.000 -0.000) 1.962 31.174 ( 0.785 0.000 0.000) 0.785 31.185 ( 0.198 0.000 0.000) 0.198 31.185 ( 0.198 0.000 0.000) 0.198 33.021 ( -6.365 -0.000 -0.000) 6.365 33.463 ( 2.634 0.000 0.000) 2.634 33.653 ( -8.542 -0.000 -0.000) 8.542 34.465 ( 4.906 0.000 0.000) 4.906 34.465 ( 4.906 0.000 0.000) 4.906 34.508 ( 2.705 0.000 0.000) 2.705 ======================= Grid point 267 (28/29) ======================= q-point: (-0.50 0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.229 ( 2.077 2.077 -0.000) 2.937 2.280 ( -1.247 -1.247 -0.000) 1.764 2.330 ( -4.340 -4.340 -0.000) 6.137 2.988 ( 6.459 6.459 -0.000) 9.134 3.009 ( 4.360 4.360 -0.000) 6.165 3.113 ( -0.776 -0.776 -0.000) 1.097 3.149 ( 2.938 2.938 -0.000) 4.155 3.230 ( -1.239 -1.239 -0.000) 1.752 3.253 ( -2.150 -2.150 -0.000) 3.040 3.729 ( 2.001 2.001 -0.000) 2.830 3.748 ( 0.871 0.871 -0.000) 1.232 4.977 ( 3.454 3.454 -0.000) 4.885 5.289 ( 6.203 6.203 -0.000) 8.772 5.382 ( 0.989 0.989 -0.000) 1.399 5.388 ( -0.024 -0.024 0.000) 0.034 6.525 ( 0.846 0.846 -0.000) 1.197 6.563 ( -1.478 -1.478 -0.000) 2.091 6.572 ( -2.195 -2.195 -0.000) 3.104 8.389 ( 23.735 23.735 0.000) 33.566 8.695 ( 8.741 8.741 -0.000) 12.362 9.068 ( 1.089 1.089 -0.000) 1.540 9.090 ( -0.454 -0.454 -0.000) 0.642 9.101 ( -0.302 -0.302 0.000) 0.426 9.385 ( 20.429 20.429 -0.000) 28.891 9.573 ( 7.617 7.617 -0.000) 10.772 9.833 ( -6.533 -6.533 -0.000) 9.240 9.861 ( 5.151 5.151 0.000) 7.284 10.109 ( -11.452 -11.452 -0.000) 16.195 10.227 ( -13.287 -13.287 0.000) 18.791 11.283 ( -1.601 -1.601 -0.000) 2.264 11.565 ( -17.031 -17.031 -0.000) 24.085 11.642 ( -23.089 -23.089 -0.000) 32.653 13.035 ( 0.950 0.950 -0.000) 1.344 13.086 ( 6.885 6.885 0.000) 9.737 13.173 ( 4.922 4.922 -0.000) 6.960 13.195 ( 3.299 3.299 -0.000) 4.666 14.635 ( -0.982 -0.982 -0.000) 1.389 14.638 ( -4.354 -4.354 0.000) 6.158 15.246 ( -1.174 -1.174 -0.000) 1.661 15.347 ( -10.088 -10.088 -0.000) 14.266 15.394 ( -10.434 -10.434 -0.000) 14.756 17.403 ( 8.661 8.661 -0.000) 12.249 17.483 ( 3.604 3.604 -0.000) 5.097 17.531 ( 0.118 0.118 -0.000) 0.167 19.103 ( -2.363 -2.363 -0.000) 3.342 19.134 ( -4.358 -4.358 0.000) 6.163 19.877 ( 3.528 3.528 -0.000) 4.990 21.605 ( 17.031 17.031 -0.000) 24.086 21.651 ( 12.231 12.231 -0.000) 17.297 21.792 ( 4.486 4.486 -0.000) 6.344 22.164 ( 3.053 3.053 0.000) 4.317 22.312 ( -5.264 -5.264 -0.000) 7.444 22.341 ( -7.502 -7.502 -0.000) 10.609 23.447 ( 0.646 0.646 -0.000) 0.914 24.420 ( 5.294 5.294 -0.000) 7.486 24.613 ( -7.514 -7.514 -0.000) 10.627 24.752 ( -15.320 -15.320 -0.000) 21.666 30.324 ( 3.972 3.972 -0.000) 5.617 30.356 ( 1.993 1.993 -0.000) 2.818 30.401 ( -0.944 -0.944 -0.000) 1.335 31.176 ( 0.718 0.718 -0.000) 1.015 31.186 ( 0.020 0.020 -0.000) 0.028 31.191 ( -0.268 -0.268 -0.000) 0.379 32.973 ( -3.523 -3.523 -0.000) 4.983 33.509 ( -0.014 -0.014 -0.000) 0.020 33.563 ( -3.572 -3.572 0.000) 5.051 34.478 ( 4.481 4.481 -0.000) 6.337 34.503 ( 2.721 2.721 -0.000) 3.848 34.549 ( -0.129 -0.129 -0.000) 0.182 ======================= Grid point 348 (29/29) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.65e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 19 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.261 ( 0.000 0.000 0.000) 0.000 2.261 ( -0.000 -0.000 0.000) 0.000 2.261 ( -0.000 -0.000 0.000) 0.000 3.102 ( 0.000 0.000 0.000) 0.000 3.102 ( -0.000 -0.000 0.000) 0.000 3.102 ( -0.000 -0.000 0.000) 0.000 3.195 ( 0.000 0.000 0.000) 0.000 3.195 ( -0.000 -0.000 0.000) 0.000 3.195 ( 0.000 0.000 0.000) 0.000 3.760 ( -0.000 -0.000 0.000) 0.000 3.760 ( -0.000 -0.000 0.000) 0.000 5.029 ( -0.000 -0.000 0.000) 0.000 5.392 ( -0.000 -0.000 0.000) 0.000 5.392 ( -0.000 -0.000 0.000) 0.000 5.392 ( -0.000 -0.000 0.000) 0.000 6.537 ( -0.000 -0.000 0.000) 0.000 6.537 ( -0.000 -0.000 0.000) 0.000 6.537 ( -0.000 -0.000 0.000) 0.000 8.864 ( -0.000 -0.000 0.000) 0.000 8.864 ( -0.000 -0.000 0.000) 0.000 9.081 ( 0.000 0.000 0.000) 0.000 9.081 ( -0.000 -0.000 0.000) 0.000 9.081 ( 0.000 0.000 0.000) 0.000 9.724 ( 0.000 0.000 0.000) 0.000 9.724 ( -0.000 -0.000 0.000) 0.000 9.724 ( -0.000 -0.000 0.000) 0.000 9.939 ( 0.000 0.000 0.000) 0.000 9.939 ( -0.000 -0.000 0.000) 0.000 9.939 ( -0.000 -0.000 0.000) 0.000 11.251 ( -0.000 -0.000 0.000) 0.000 11.251 ( -0.000 -0.000 0.000) 0.000 11.251 ( -0.000 -0.000 0.000) 0.000 13.009 ( -0.000 -0.000 0.000) 0.000 13.249 ( 0.000 0.000 0.000) 0.000 13.249 ( -0.000 -0.000 0.000) 0.000 13.249 ( 0.000 0.000 0.000) 0.000 14.577 ( -0.000 -0.000 0.000) 0.000 14.577 ( -0.000 -0.000 0.000) 0.000 15.225 ( 0.000 0.000 0.000) 0.000 15.225 ( -0.000 -0.000 0.000) 0.000 15.225 ( 0.000 0.000 0.000) 0.000 17.538 ( 0.000 0.000 0.000) 0.000 17.538 ( -0.000 -0.000 0.000) 0.000 17.538 ( -0.000 -0.000 0.000) 0.000 19.065 ( -0.000 -0.000 0.000) 0.000 19.065 ( -0.000 -0.000 0.000) 0.000 19.927 ( -0.000 -0.000 0.000) 0.000 21.871 ( -0.000 -0.000 0.000) 0.000 21.871 ( -0.000 -0.000 0.000) 0.000 21.871 ( -0.000 -0.000 0.000) 0.000 22.213 ( 0.000 0.000 0.000) 0.000 22.213 ( 0.000 0.000 -0.000) 0.000 22.213 ( -0.000 -0.000 0.000) 0.000 23.453 ( -0.000 -0.000 0.000) 0.000 24.499 ( -0.000 -0.000 0.000) 0.000 24.499 ( -0.000 -0.000 0.000) 0.000 24.499 ( -0.000 -0.000 0.000) 0.000 30.386 ( -0.000 -0.000 0.000) 0.000 30.386 ( -0.000 -0.000 0.000) 0.000 30.386 ( -0.000 -0.000 0.000) 0.000 31.187 ( -0.000 -0.000 0.000) 0.000 31.187 ( -0.000 -0.000 0.000) 0.000 31.187 ( -0.000 -0.000 0.000) 0.000 32.920 ( -0.000 -0.000 0.000) 0.000 33.509 ( -0.000 -0.000 0.000) 0.000 33.509 ( -0.000 -0.000 0.000) 0.000 34.545 ( 0.000 0.000 0.000) 0.000 34.545 ( 0.000 0.000 0.000) 0.000 34.545 ( 0.000 0.000 0.000) 0.000 =================== 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 3/35328 10.0 640.848 640.848 640.848 -0.000 -0.000 0.000 3/35328 20.0 632.951 632.951 632.951 -0.000 -0.000 0.000 3/35328 30.0 301.828 301.828 301.828 -0.000 -0.000 0.000 3/35328 40.0 172.983 172.983 172.983 -0.000 -0.000 0.000 3/35328 50.0 113.707 113.707 113.707 -0.000 -0.000 0.000 3/35328 60.0 82.441 82.441 82.441 -0.000 -0.000 0.000 3/35328 70.0 63.994 63.994 63.994 -0.000 -0.000 0.000 3/35328 80.0 52.127 52.127 52.127 -0.000 -0.000 0.000 3/35328 90.0 43.972 43.972 43.972 -0.000 -0.000 0.000 3/35328 100.0 38.068 38.068 38.068 -0.000 -0.000 0.000 3/35328 110.0 33.613 33.613 33.613 -0.000 -0.000 0.000 3/35328 120.0 30.137 30.137 30.137 -0.000 -0.000 0.000 3/35328 130.0 27.347 27.347 27.347 -0.000 -0.000 0.000 3/35328 140.0 25.057 25.057 25.057 -0.000 -0.000 0.000 3/35328 150.0 23.140 23.140 23.140 -0.000 -0.000 0.000 3/35328 160.0 21.509 21.509 21.509 -0.000 -0.000 0.000 3/35328 170.0 20.103 20.103 20.103 -0.000 -0.000 0.000 3/35328 180.0 18.877 18.877 18.877 -0.000 -0.000 0.000 3/35328 190.0 17.797 17.797 17.797 -0.000 -0.000 0.000 3/35328 200.0 16.838 16.838 16.838 -0.000 -0.000 0.000 3/35328 210.0 15.980 15.980 15.980 -0.000 -0.000 0.000 3/35328 220.0 15.207 15.207 15.207 -0.000 -0.000 0.000 3/35328 230.0 14.507 14.507 14.507 -0.000 -0.000 0.000 3/35328 240.0 13.869 13.869 13.869 -0.000 -0.000 0.000 3/35328 250.0 13.287 13.287 13.287 -0.000 -0.000 0.000 3/35328 260.0 12.752 12.752 12.752 -0.000 -0.000 0.000 3/35328 270.0 12.258 12.258 12.258 -0.000 -0.000 0.000 3/35328 280.0 11.803 11.803 11.803 -0.000 -0.000 0.000 3/35328 290.0 11.380 11.380 11.380 -0.000 -0.000 0.000 3/35328 300.0 10.986 10.986 10.986 -0.000 -0.000 0.000 3/35328 310.0 10.620 10.620 10.620 -0.000 -0.000 0.000 3/35328 320.0 10.277 10.277 10.277 -0.000 -0.000 0.000 3/35328 330.0 9.955 9.955 9.955 -0.000 -0.000 0.000 3/35328 340.0 9.654 9.654 9.654 -0.000 -0.000 0.000 3/35328 350.0 9.370 9.370 9.370 -0.000 -0.000 0.000 3/35328 360.0 9.103 9.103 9.103 -0.000 -0.000 0.000 3/35328 370.0 8.850 8.850 8.850 -0.000 -0.000 0.000 3/35328 380.0 8.612 8.612 8.612 -0.000 -0.000 0.000 3/35328 390.0 8.386 8.386 8.386 -0.000 -0.000 0.000 3/35328 400.0 8.171 8.171 8.171 -0.000 -0.000 0.000 3/35328 410.0 7.967 7.967 7.967 -0.000 -0.000 0.000 3/35328 420.0 7.774 7.774 7.774 -0.000 -0.000 0.000 3/35328 430.0 7.589 7.589 7.589 -0.000 -0.000 0.000 3/35328 440.0 7.414 7.414 7.414 -0.000 -0.000 0.000 3/35328 450.0 7.246 7.246 7.246 -0.000 -0.000 0.000 3/35328 460.0 7.086 7.086 7.086 -0.000 -0.000 0.000 3/35328 470.0 6.932 6.932 6.932 -0.000 -0.000 0.000 3/35328 480.0 6.785 6.785 6.785 -0.000 -0.000 0.000 3/35328 490.0 6.645 6.645 6.645 -0.000 -0.000 0.000 3/35328 500.0 6.510 6.510 6.510 -0.000 -0.000 0.000 3/35328 510.0 6.380 6.380 6.380 -0.000 -0.000 0.000 3/35328 520.0 6.256 6.256 6.256 -0.000 -0.000 0.000 3/35328 530.0 6.136 6.136 6.136 -0.000 -0.000 0.000 3/35328 540.0 6.021 6.021 6.021 -0.000 -0.000 0.000 3/35328 550.0 5.911 5.911 5.911 -0.000 -0.000 0.000 3/35328 560.0 5.804 5.804 5.804 -0.000 -0.000 0.000 3/35328 570.0 5.701 5.701 5.701 -0.000 -0.000 0.000 3/35328 580.0 5.602 5.602 5.602 -0.000 -0.000 0.000 3/35328 590.0 5.506 5.506 5.506 -0.000 -0.000 0.000 3/35328 600.0 5.413 5.413 5.413 -0.000 -0.000 0.000 3/35328 610.0 5.323 5.323 5.323 -0.000 -0.000 0.000 3/35328 620.0 5.237 5.237 5.237 -0.000 -0.000 0.000 3/35328 630.0 5.153 5.153 5.153 -0.000 -0.000 0.000 3/35328 640.0 5.072 5.072 5.072 -0.000 -0.000 0.000 3/35328 650.0 4.993 4.993 4.993 -0.000 -0.000 0.000 3/35328 660.0 4.917 4.917 4.917 -0.000 -0.000 0.000 3/35328 670.0 4.843 4.843 4.843 -0.000 -0.000 0.000 3/35328 680.0 4.771 4.771 4.771 -0.000 -0.000 0.000 3/35328 690.0 4.702 4.702 4.702 -0.000 -0.000 0.000 3/35328 700.0 4.634 4.634 4.634 -0.000 -0.000 0.000 3/35328 710.0 4.568 4.568 4.568 -0.000 -0.000 0.000 3/35328 720.0 4.504 4.504 4.504 -0.000 -0.000 0.000 3/35328 730.0 4.442 4.442 4.442 -0.000 -0.000 0.000 3/35328 740.0 4.382 4.382 4.382 -0.000 -0.000 0.000 3/35328 750.0 4.323 4.323 4.323 -0.000 -0.000 0.000 3/35328 760.0 4.266 4.266 4.266 -0.000 -0.000 0.000 3/35328 770.0 4.210 4.210 4.210 -0.000 -0.000 0.000 3/35328 780.0 4.156 4.156 4.156 -0.000 -0.000 0.000 3/35328 790.0 4.103 4.103 4.103 -0.000 -0.000 0.000 3/35328 800.0 4.052 4.052 4.052 -0.000 -0.000 0.000 3/35328 810.0 4.002 4.002 4.002 -0.000 -0.000 0.000 3/35328 820.0 3.953 3.953 3.953 -0.000 -0.000 0.000 3/35328 830.0 3.905 3.905 3.905 -0.000 -0.000 0.000 3/35328 840.0 3.858 3.858 3.858 -0.000 -0.000 0.000 3/35328 850.0 3.813 3.813 3.813 -0.000 -0.000 0.000 3/35328 860.0 3.768 3.768 3.768 -0.000 -0.000 0.000 3/35328 870.0 3.725 3.725 3.725 -0.000 -0.000 0.000 3/35328 880.0 3.682 3.682 3.682 -0.000 -0.000 0.000 3/35328 890.0 3.641 3.641 3.641 -0.000 -0.000 0.000 3/35328 900.0 3.600 3.600 3.600 -0.000 -0.000 0.000 3/35328 910.0 3.561 3.561 3.561 -0.000 -0.000 0.000 3/35328 920.0 3.522 3.522 3.522 -0.000 -0.000 0.000 3/35328 930.0 3.484 3.484 3.484 -0.000 -0.000 0.000 3/35328 940.0 3.447 3.447 3.447 -0.000 -0.000 0.000 3/35328 950.0 3.410 3.410 3.410 -0.000 -0.000 0.000 3/35328 960.0 3.375 3.375 3.375 -0.000 -0.000 0.000 3/35328 970.0 3.340 3.340 3.340 -0.000 -0.000 0.000 3/35328 980.0 3.306 3.306 3.306 -0.000 -0.000 0.000 3/35328 990.0 3.272 3.272 3.272 -0.000 -0.000 0.000 3/35328 1000.0 3.240 3.240 3.240 -0.000 -0.000 0.000 3/35328 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 23:06:00]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|