----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 20:09:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.126997869999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.126997869999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.126997869999999 Atomic positions (fractional): *1 N 0.34178164033721 0.34178164033721 0.34178164033721 14.007 2 N 0.34178164033721 0.15821835966279 0.84178164033721 14.007 3 N 0.15821835966279 0.84178164033721 0.34178164033721 14.007 4 N 0.84178164033721 0.34178164033721 0.15821835966279 14.007 5 N 0.65821835966279 0.65821835966279 0.65821835966279 14.007 6 N 0.15821835966279 0.65821835966279 0.84178164033721 14.007 7 N 0.84178164033721 0.15821835966279 0.65821835966279 14.007 8 N 0.65821835966279 0.84178164033721 0.15821835966279 14.007 *9 O 0.77601303767993 0.28081379547169 0.03138143048983 15.999 10 O 0.21918620452831 0.96861856951017 0.27601303767993 15.999 11 O 0.22398696232007 0.78081379547169 0.46861856951017 15.999 12 O 0.27601303767993 0.21918620452831 0.96861856951017 15.999 13 O 0.27601303767993 0.28081379547169 0.46861856951017 15.999 14 O 0.46861856951017 0.27601303767993 0.28081379547169 15.999 15 O 0.28081379547169 0.46861856951017 0.27601303767993 15.999 16 O 0.21918620452831 0.53138143048983 0.77601303767993 15.999 17 O 0.96861856951017 0.22398696232007 0.71918620452831 15.999 18 O 0.71918620452831 0.96861856951017 0.22398696232007 15.999 19 O 0.03138143048983 0.72398696232007 0.78081379547169 15.999 20 O 0.53138143048983 0.77601303767993 0.21918620452831 15.999 21 O 0.78081379547169 0.03138143048983 0.72398696232007 15.999 22 O 0.77601303767993 0.21918620452831 0.53138143048983 15.999 23 O 0.72398696232007 0.78081379547169 0.03138143048983 15.999 24 O 0.22398696232007 0.71918620452831 0.96861856951017 15.999 25 O 0.72398696232007 0.71918620452831 0.53138143048983 15.999 26 O 0.53138143048983 0.72398696232007 0.71918620452831 15.999 27 O 0.71918620452831 0.53138143048983 0.72398696232007 15.999 28 O 0.78081379547169 0.46861856951017 0.22398696232007 15.999 29 O 0.03138143048983 0.77601303767993 0.28081379547169 15.999 30 O 0.28081379547169 0.03138143048983 0.77601303767993 15.999 31 O 0.96861856951017 0.27601303767993 0.21918620452831 15.999 32 O 0.46861856951017 0.22398696232007 0.78081379547169 15.999 *33 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 34 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 35 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 36 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.126997869999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.126997869999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.126997869999999 Atomic positions (fractional): *1 N 0.34178164033721 0.34178164033721 0.34178164033721 14.007 > 1 2 N 0.34178164033721 0.15821835966279 0.84178164033721 14.007 > 2 3 N 0.15821835966279 0.84178164033721 0.34178164033721 14.007 > 3 4 N 0.84178164033721 0.34178164033721 0.15821835966279 14.007 > 4 5 N 0.65821835966279 0.65821835966279 0.65821835966279 14.007 > 5 6 N 0.15821835966279 0.65821835966279 0.84178164033721 14.007 > 6 7 N 0.84178164033721 0.15821835966279 0.65821835966279 14.007 > 7 8 N 0.65821835966279 0.84178164033721 0.15821835966279 14.007 > 8 *9 O 0.77601303767993 0.28081379547169 0.03138143048983 15.999 > 9 10 O 0.21918620452831 0.96861856951017 0.27601303767993 15.999 > 10 11 O 0.22398696232007 0.78081379547169 0.46861856951017 15.999 > 11 12 O 0.27601303767993 0.21918620452831 0.96861856951017 15.999 > 12 13 O 0.27601303767993 0.28081379547169 0.46861856951017 15.999 > 13 14 O 0.46861856951017 0.27601303767993 0.28081379547169 15.999 > 14 15 O 0.28081379547169 0.46861856951017 0.27601303767993 15.999 > 15 16 O 0.21918620452831 0.53138143048983 0.77601303767993 15.999 > 16 17 O 0.96861856951017 0.22398696232007 0.71918620452831 15.999 > 17 18 O 0.71918620452831 0.96861856951017 0.22398696232007 15.999 > 18 19 O 0.03138143048983 0.72398696232007 0.78081379547169 15.999 > 19 20 O 0.53138143048983 0.77601303767993 0.21918620452831 15.999 > 20 21 O 0.78081379547169 0.03138143048983 0.72398696232007 15.999 > 21 22 O 0.77601303767993 0.21918620452831 0.53138143048983 15.999 > 22 23 O 0.72398696232007 0.78081379547169 0.03138143048983 15.999 > 23 24 O 0.22398696232007 0.71918620452831 0.96861856951017 15.999 > 24 25 O 0.72398696232007 0.71918620452831 0.53138143048983 15.999 > 25 26 O 0.53138143048983 0.72398696232007 0.71918620452831 15.999 > 26 27 O 0.71918620452831 0.53138143048983 0.72398696232007 15.999 > 27 28 O 0.78081379547169 0.46861856951017 0.22398696232007 15.999 > 28 29 O 0.03138143048983 0.77601303767993 0.28081379547169 15.999 > 29 30 O 0.28081379547169 0.03138143048983 0.77601303767993 15.999 > 30 31 O 0.96861856951017 0.27601303767993 0.21918620452831 15.999 > 31 32 O 0.46861856951017 0.22398696232007 0.78081379547169 15.999 > 32 *33 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 33 34 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 34 35 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 35 36 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.126997869999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.126997869999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.126997869999999 Atomic positions (fractional): *1 N 0.34178164033721 0.34178164033721 0.34178164033721 14.007 > 1 2 N 0.34178164033721 0.15821835966279 0.84178164033721 14.007 > 2 3 N 0.15821835966279 0.84178164033721 0.34178164033721 14.007 > 3 4 N 0.84178164033721 0.34178164033721 0.15821835966279 14.007 > 4 5 N 0.65821835966279 0.65821835966279 0.65821835966279 14.007 > 5 6 N 0.15821835966279 0.65821835966279 0.84178164033721 14.007 > 6 7 N 0.84178164033721 0.15821835966279 0.65821835966279 14.007 > 7 8 N 0.65821835966279 0.84178164033721 0.15821835966279 14.007 > 8 *9 O 0.77601303767993 0.28081379547169 0.03138143048983 15.999 > 9 10 O 0.21918620452831 0.96861856951017 0.27601303767993 15.999 > 10 11 O 0.22398696232007 0.78081379547169 0.46861856951017 15.999 > 11 12 O 0.27601303767993 0.21918620452831 0.96861856951017 15.999 > 12 13 O 0.27601303767993 0.28081379547169 0.46861856951017 15.999 > 13 14 O 0.46861856951017 0.27601303767993 0.28081379547169 15.999 > 14 15 O 0.28081379547169 0.46861856951017 0.27601303767993 15.999 > 15 16 O 0.21918620452831 0.53138143048983 0.77601303767993 15.999 > 16 17 O 0.96861856951017 0.22398696232007 0.71918620452831 15.999 > 17 18 O 0.71918620452831 0.96861856951017 0.22398696232007 15.999 > 18 19 O 0.03138143048983 0.72398696232007 0.78081379547169 15.999 > 19 20 O 0.53138143048983 0.77601303767993 0.21918620452831 15.999 > 20 21 O 0.78081379547169 0.03138143048983 0.72398696232007 15.999 > 21 22 O 0.77601303767993 0.21918620452831 0.53138143048983 15.999 > 22 23 O 0.72398696232007 0.78081379547169 0.03138143048983 15.999 > 23 24 O 0.22398696232007 0.71918620452831 0.96861856951017 15.999 > 24 25 O 0.72398696232007 0.71918620452831 0.53138143048983 15.999 > 25 26 O 0.53138143048983 0.72398696232007 0.71918620452831 15.999 > 26 27 O 0.71918620452831 0.53138143048983 0.72398696232007 15.999 > 27 28 O 0.78081379547169 0.46861856951017 0.22398696232007 15.999 > 28 29 O 0.03138143048983 0.77601303767993 0.28081379547169 15.999 > 29 30 O 0.28081379547169 0.03138143048983 0.77601303767993 15.999 > 30 31 O 0.96861856951017 0.27601303767993 0.21918620452831 15.999 > 31 32 O 0.46861856951017 0.22398696232007 0.78081379547169 15.999 > 32 *33 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 33 34 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 34 35 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 35 36 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.5462676 0.0000000 0.0000000 0.0000000 2.5462676 0.0000000 0.0000000 0.0000000 2.5462676 -------------------------- Born effective charges -------------------------- 1 N 1.8883727 -0.7692706 -0.9450391 -0.9450391 1.8883727 -0.7692706 -0.7692706 -0.9450391 1.8883727 2 N 1.8883727 0.7692706 -0.9450391 0.9450391 1.8883727 0.7692706 -0.7692706 0.9450391 1.8883727 3 N 1.8883727 0.7692706 0.9450391 0.9450391 1.8883727 -0.7692706 0.7692706 -0.9450391 1.8883727 4 N 1.8883727 -0.7692706 0.9450391 -0.9450391 1.8883727 0.7692706 0.7692706 0.9450391 1.8883727 5 N 1.8883727 -0.7692706 -0.9450391 -0.9450391 1.8883727 -0.7692706 -0.7692706 -0.9450391 1.8883727 6 N 1.8883727 -0.7692706 0.9450391 -0.9450391 1.8883727 0.7692706 0.7692706 0.9450391 1.8883727 7 N 1.8883727 0.7692706 0.9450391 0.9450391 1.8883727 -0.7692706 0.7692706 -0.9450391 1.8883727 8 N 1.8883727 0.7692706 -0.9450391 0.9450391 1.8883727 0.7692706 -0.7692706 0.9450391 1.8883727 9 O -0.9766385 0.0930536 -0.6152379 0.1494290 -0.9245983 -0.4345661 -0.5158795 -0.4824910 -1.3129678 10 O -0.9245983 -0.4345661 -0.1494290 -0.4824910 -1.3129678 0.5158795 -0.0930536 0.6152379 -0.9766385 11 O -0.9766385 -0.0930536 -0.6152379 -0.1494290 -0.9245983 0.4345661 -0.5158795 0.4824910 -1.3129678 12 O -0.9766385 -0.0930536 0.6152379 -0.1494290 -0.9245983 -0.4345661 0.5158795 -0.4824910 -1.3129678 13 O -0.9766385 0.0930536 0.6152379 0.1494290 -0.9245983 0.4345661 0.5158795 0.4824910 -1.3129678 14 O -1.3129678 0.5158795 0.4824910 0.6152379 -0.9766385 0.0930536 0.4345661 0.1494290 -0.9245983 15 O -0.9245983 0.4345661 0.1494290 0.4824910 -1.3129678 0.5158795 0.0930536 0.6152379 -0.9766385 16 O -0.9245983 0.4345661 -0.1494290 0.4824910 -1.3129678 -0.5158795 -0.0930536 -0.6152379 -0.9766385 17 O -1.3129678 -0.5158795 -0.4824910 -0.6152379 -0.9766385 0.0930536 -0.4345661 0.1494290 -0.9245983 18 O -0.9245983 -0.4345661 0.1494290 -0.4824910 -1.3129678 -0.5158795 0.0930536 -0.6152379 -0.9766385 19 O -1.3129678 0.5158795 -0.4824910 0.6152379 -0.9766385 -0.0930536 -0.4345661 -0.1494290 -0.9245983 20 O -1.3129678 -0.5158795 0.4824910 -0.6152379 -0.9766385 -0.0930536 0.4345661 -0.1494290 -0.9245983 21 O -0.9245983 -0.4345661 -0.1494290 -0.4824910 -1.3129678 0.5158795 -0.0930536 0.6152379 -0.9766385 22 O -0.9766385 -0.0930536 -0.6152379 -0.1494290 -0.9245983 0.4345661 -0.5158795 0.4824910 -1.3129678 23 O -0.9766385 -0.0930536 0.6152379 -0.1494290 -0.9245983 -0.4345661 0.5158795 -0.4824910 -1.3129678 24 O -0.9766385 0.0930536 -0.6152379 0.1494290 -0.9245983 -0.4345661 -0.5158795 -0.4824910 -1.3129678 25 O -0.9766385 0.0930536 0.6152379 0.1494290 -0.9245983 0.4345661 0.5158795 0.4824910 -1.3129678 26 O -1.3129678 0.5158795 0.4824910 0.6152379 -0.9766385 0.0930536 0.4345661 0.1494290 -0.9245983 27 O -0.9245983 0.4345661 0.1494290 0.4824910 -1.3129678 0.5158795 0.0930536 0.6152379 -0.9766385 28 O -0.9245983 0.4345661 -0.1494290 0.4824910 -1.3129678 -0.5158795 -0.0930536 -0.6152379 -0.9766385 29 O -1.3129678 -0.5158795 -0.4824910 -0.6152379 -0.9766385 0.0930536 -0.4345661 0.1494290 -0.9245983 30 O -0.9245983 -0.4345661 0.1494290 -0.4824910 -1.3129678 -0.5158795 0.0930536 -0.6152379 -0.9766385 31 O -1.3129678 0.5158795 -0.4824910 0.6152379 -0.9766385 -0.0930536 -0.4345661 -0.1494290 -0.9245983 32 O -1.3129678 -0.5158795 0.4824910 -0.6152379 -0.9766385 -0.0930536 0.4345661 -0.1494290 -0.9245983 33 Ba 2.6516638 0.2921969 -0.1495900 0.1495900 2.6516638 0.2921969 -0.2921969 0.1495900 2.6516638 34 Ba 2.6516638 0.2921969 0.1495900 0.1495900 2.6516638 -0.2921969 0.2921969 -0.1495900 2.6516638 35 Ba 2.6516638 -0.2921969 0.1495900 -0.1495900 2.6516638 0.2921969 0.2921969 0.1495900 2.6516638 36 Ba 2.6516638 -0.2921969 -0.1495900 -0.1495900 2.6516638 -0.2921969 -0.2921969 -0.1495900 2.6516638 ---------------------------------------------------------------------------- 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: 108/108 Permutation basis: 5778/5778 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 264 Number of blocks in projector: 264 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: 164 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 100 Use standard eigh solver. Tree of FC basis block matrices: - (264, 249), data: False |-- (100, 95), data: True |-- (164, 154), data: True ----- Solver_atoms: 1 -- 36 / 36 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 240 - Time: 0.057 Solver_block: 200 / 240 - Time: 0.063 Solver_block: 240 / 240 - Time: 0.033 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.159 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 108/108 Permutation basis: 5778/5778 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 264 Number of blocks in projector: 264 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: 164 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 100 Use standard eigh solver. Tree of FC basis block matrices: - (264, 249), data: False |-- (100, 95), data: True |-- (164, 154), 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 20:09:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:09:23]------------------------- 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: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.126997869999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.126997869999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.126997869999999 Atomic positions (fractional): 1 N 0.34178164033721 0.34178164033721 0.34178164033721 14.007 2 N 0.34178164033721 0.15821835966279 0.84178164033721 14.007 3 N 0.15821835966279 0.84178164033721 0.34178164033721 14.007 4 N 0.84178164033721 0.34178164033721 0.15821835966279 14.007 5 N 0.65821835966279 0.65821835966279 0.65821835966279 14.007 6 N 0.15821835966279 0.65821835966279 0.84178164033721 14.007 7 N 0.84178164033721 0.15821835966279 0.65821835966279 14.007 8 N 0.65821835966279 0.84178164033721 0.15821835966279 14.007 9 O 0.77601303767993 0.28081379547169 0.03138143048983 15.999 10 O 0.21918620452831 0.96861856951017 0.27601303767993 15.999 11 O 0.22398696232007 0.78081379547169 0.46861856951017 15.999 12 O 0.27601303767993 0.21918620452831 0.96861856951017 15.999 13 O 0.27601303767993 0.28081379547169 0.46861856951017 15.999 14 O 0.46861856951017 0.27601303767993 0.28081379547169 15.999 15 O 0.28081379547169 0.46861856951017 0.27601303767993 15.999 16 O 0.21918620452831 0.53138143048983 0.77601303767993 15.999 17 O 0.96861856951017 0.22398696232007 0.71918620452831 15.999 18 O 0.71918620452831 0.96861856951017 0.22398696232007 15.999 19 O 0.03138143048983 0.72398696232007 0.78081379547169 15.999 20 O 0.53138143048983 0.77601303767993 0.21918620452831 15.999 21 O 0.78081379547169 0.03138143048983 0.72398696232007 15.999 22 O 0.77601303767993 0.21918620452831 0.53138143048983 15.999 23 O 0.72398696232007 0.78081379547169 0.03138143048983 15.999 24 O 0.22398696232007 0.71918620452831 0.96861856951017 15.999 25 O 0.72398696232007 0.71918620452831 0.53138143048983 15.999 26 O 0.53138143048983 0.72398696232007 0.71918620452831 15.999 27 O 0.71918620452831 0.53138143048983 0.72398696232007 15.999 28 O 0.78081379547169 0.46861856951017 0.22398696232007 15.999 29 O 0.03138143048983 0.77601303767993 0.28081379547169 15.999 30 O 0.28081379547169 0.03138143048983 0.77601303767993 15.999 31 O 0.96861856951017 0.27601303767993 0.21918620452831 15.999 32 O 0.46861856951017 0.22398696232007 0.78081379547169 15.999 33 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 34 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 35 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 36 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.126997869999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.126997869999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.126997869999999 Atomic positions (fractional): 1 N 0.34178164033721 0.34178164033721 0.34178164033721 14.007 > 1 2 N 0.34178164033721 0.15821835966279 0.84178164033721 14.007 > 2 3 N 0.15821835966279 0.84178164033721 0.34178164033721 14.007 > 3 4 N 0.84178164033721 0.34178164033721 0.15821835966279 14.007 > 4 5 N 0.65821835966279 0.65821835966279 0.65821835966279 14.007 > 5 6 N 0.15821835966279 0.65821835966279 0.84178164033721 14.007 > 6 7 N 0.84178164033721 0.15821835966279 0.65821835966279 14.007 > 7 8 N 0.65821835966279 0.84178164033721 0.15821835966279 14.007 > 8 9 O 0.77601303767993 0.28081379547169 0.03138143048983 15.999 > 9 10 O 0.21918620452831 0.96861856951017 0.27601303767993 15.999 > 10 11 O 0.22398696232007 0.78081379547169 0.46861856951017 15.999 > 11 12 O 0.27601303767993 0.21918620452831 0.96861856951017 15.999 > 12 13 O 0.27601303767993 0.28081379547169 0.46861856951017 15.999 > 13 14 O 0.46861856951017 0.27601303767993 0.28081379547169 15.999 > 14 15 O 0.28081379547169 0.46861856951017 0.27601303767993 15.999 > 15 16 O 0.21918620452831 0.53138143048983 0.77601303767993 15.999 > 16 17 O 0.96861856951017 0.22398696232007 0.71918620452831 15.999 > 17 18 O 0.71918620452831 0.96861856951017 0.22398696232007 15.999 > 18 19 O 0.03138143048983 0.72398696232007 0.78081379547169 15.999 > 19 20 O 0.53138143048983 0.77601303767993 0.21918620452831 15.999 > 20 21 O 0.78081379547169 0.03138143048983 0.72398696232007 15.999 > 21 22 O 0.77601303767993 0.21918620452831 0.53138143048983 15.999 > 22 23 O 0.72398696232007 0.78081379547169 0.03138143048983 15.999 > 23 24 O 0.22398696232007 0.71918620452831 0.96861856951017 15.999 > 24 25 O 0.72398696232007 0.71918620452831 0.53138143048983 15.999 > 25 26 O 0.53138143048983 0.72398696232007 0.71918620452831 15.999 > 26 27 O 0.71918620452831 0.53138143048983 0.72398696232007 15.999 > 27 28 O 0.78081379547169 0.46861856951017 0.22398696232007 15.999 > 28 29 O 0.03138143048983 0.77601303767993 0.28081379547169 15.999 > 29 30 O 0.28081379547169 0.03138143048983 0.77601303767993 15.999 > 30 31 O 0.96861856951017 0.27601303767993 0.21918620452831 15.999 > 31 32 O 0.46861856951017 0.22398696232007 0.78081379547169 15.999 > 32 33 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 33 34 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 34 35 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 35 36 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.5462676 0.0000000 0.0000000 0.0000000 2.5462676 0.0000000 0.0000000 0.0000000 2.5462676 -------------------------- Born effective charges -------------------------- 1 N 1.8883727 -0.7692706 -0.9450391 -0.9450391 1.8883727 -0.7692706 -0.7692706 -0.9450391 1.8883727 2 N 1.8883727 0.7692706 -0.9450391 0.9450391 1.8883727 0.7692706 -0.7692706 0.9450391 1.8883727 3 N 1.8883727 0.7692706 0.9450391 0.9450391 1.8883727 -0.7692706 0.7692706 -0.9450391 1.8883727 4 N 1.8883727 -0.7692706 0.9450391 -0.9450391 1.8883727 0.7692706 0.7692706 0.9450391 1.8883727 5 N 1.8883727 -0.7692706 -0.9450391 -0.9450391 1.8883727 -0.7692706 -0.7692706 -0.9450391 1.8883727 6 N 1.8883727 -0.7692706 0.9450391 -0.9450391 1.8883727 0.7692706 0.7692706 0.9450391 1.8883727 7 N 1.8883727 0.7692706 0.9450391 0.9450391 1.8883727 -0.7692706 0.7692706 -0.9450391 1.8883727 8 N 1.8883727 0.7692706 -0.9450391 0.9450391 1.8883727 0.7692706 -0.7692706 0.9450391 1.8883727 9 O -0.9766385 0.0930536 -0.6152379 0.1494290 -0.9245983 -0.4345661 -0.5158795 -0.4824910 -1.3129678 10 O -0.9245983 -0.4345661 -0.1494290 -0.4824910 -1.3129678 0.5158795 -0.0930536 0.6152379 -0.9766385 11 O -0.9766385 -0.0930536 -0.6152379 -0.1494290 -0.9245983 0.4345661 -0.5158795 0.4824910 -1.3129678 12 O -0.9766385 -0.0930536 0.6152379 -0.1494290 -0.9245983 -0.4345661 0.5158795 -0.4824910 -1.3129678 13 O -0.9766385 0.0930536 0.6152379 0.1494290 -0.9245983 0.4345661 0.5158795 0.4824910 -1.3129678 14 O -1.3129678 0.5158795 0.4824910 0.6152379 -0.9766385 0.0930536 0.4345661 0.1494290 -0.9245983 15 O -0.9245983 0.4345661 0.1494290 0.4824910 -1.3129678 0.5158795 0.0930536 0.6152379 -0.9766385 16 O -0.9245983 0.4345661 -0.1494290 0.4824910 -1.3129678 -0.5158795 -0.0930536 -0.6152379 -0.9766385 17 O -1.3129678 -0.5158795 -0.4824910 -0.6152379 -0.9766385 0.0930536 -0.4345661 0.1494290 -0.9245983 18 O -0.9245983 -0.4345661 0.1494290 -0.4824910 -1.3129678 -0.5158795 0.0930536 -0.6152379 -0.9766385 19 O -1.3129678 0.5158795 -0.4824910 0.6152379 -0.9766385 -0.0930536 -0.4345661 -0.1494290 -0.9245983 20 O -1.3129678 -0.5158795 0.4824910 -0.6152379 -0.9766385 -0.0930536 0.4345661 -0.1494290 -0.9245983 21 O -0.9245983 -0.4345661 -0.1494290 -0.4824910 -1.3129678 0.5158795 -0.0930536 0.6152379 -0.9766385 22 O -0.9766385 -0.0930536 -0.6152379 -0.1494290 -0.9245983 0.4345661 -0.5158795 0.4824910 -1.3129678 23 O -0.9766385 -0.0930536 0.6152379 -0.1494290 -0.9245983 -0.4345661 0.5158795 -0.4824910 -1.3129678 24 O -0.9766385 0.0930536 -0.6152379 0.1494290 -0.9245983 -0.4345661 -0.5158795 -0.4824910 -1.3129678 25 O -0.9766385 0.0930536 0.6152379 0.1494290 -0.9245983 0.4345661 0.5158795 0.4824910 -1.3129678 26 O -1.3129678 0.5158795 0.4824910 0.6152379 -0.9766385 0.0930536 0.4345661 0.1494290 -0.9245983 27 O -0.9245983 0.4345661 0.1494290 0.4824910 -1.3129678 0.5158795 0.0930536 0.6152379 -0.9766385 28 O -0.9245983 0.4345661 -0.1494290 0.4824910 -1.3129678 -0.5158795 -0.0930536 -0.6152379 -0.9766385 29 O -1.3129678 -0.5158795 -0.4824910 -0.6152379 -0.9766385 0.0930536 -0.4345661 0.1494290 -0.9245983 30 O -0.9245983 -0.4345661 0.1494290 -0.4824910 -1.3129678 -0.5158795 0.0930536 -0.6152379 -0.9766385 31 O -1.3129678 0.5158795 -0.4824910 0.6152379 -0.9766385 -0.0930536 -0.4345661 -0.1494290 -0.9245983 32 O -1.3129678 -0.5158795 0.4824910 -0.6152379 -0.9766385 -0.0930536 0.4345661 -0.1494290 -0.9245983 33 Ba 2.6516638 0.2921969 -0.1495900 0.1495900 2.6516638 0.2921969 -0.2921969 0.1495900 2.6516638 34 Ba 2.6516638 0.2921969 0.1495900 0.1495900 2.6516638 -0.2921969 0.2921969 -0.1495900 2.6516638 35 Ba 2.6516638 -0.2921969 0.1495900 -0.1495900 2.6516638 0.2921969 0.2921969 0.1495900 2.6516638 36 Ba 2.6516638 -0.2921969 -0.1495900 -0.1495900 2.6516638 -0.2921969 -0.2921969 -0.1495900 2.6516638 ---------------------------------------------------------------------------- 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] Computing fc3[ 9, 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] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:09:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 20:09:26]------------------------- 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: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 8.126997869999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.126997869999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.126997869999999 Atomic positions (fractional): 1 N 0.34178164033721 0.34178164033721 0.34178164033721 14.007 2 N 0.34178164033721 0.15821835966279 0.84178164033721 14.007 3 N 0.15821835966279 0.84178164033721 0.34178164033721 14.007 4 N 0.84178164033721 0.34178164033721 0.15821835966279 14.007 5 N 0.65821835966279 0.65821835966279 0.65821835966279 14.007 6 N 0.15821835966279 0.65821835966279 0.84178164033721 14.007 7 N 0.84178164033721 0.15821835966279 0.65821835966279 14.007 8 N 0.65821835966279 0.84178164033721 0.15821835966279 14.007 9 O 0.77601303767993 0.28081379547169 0.03138143048983 15.999 10 O 0.21918620452831 0.96861856951017 0.27601303767993 15.999 11 O 0.22398696232007 0.78081379547169 0.46861856951017 15.999 12 O 0.27601303767993 0.21918620452831 0.96861856951017 15.999 13 O 0.27601303767993 0.28081379547169 0.46861856951017 15.999 14 O 0.46861856951017 0.27601303767993 0.28081379547169 15.999 15 O 0.28081379547169 0.46861856951017 0.27601303767993 15.999 16 O 0.21918620452831 0.53138143048983 0.77601303767993 15.999 17 O 0.96861856951017 0.22398696232007 0.71918620452831 15.999 18 O 0.71918620452831 0.96861856951017 0.22398696232007 15.999 19 O 0.03138143048983 0.72398696232007 0.78081379547169 15.999 20 O 0.53138143048983 0.77601303767993 0.21918620452831 15.999 21 O 0.78081379547169 0.03138143048983 0.72398696232007 15.999 22 O 0.77601303767993 0.21918620452831 0.53138143048983 15.999 23 O 0.72398696232007 0.78081379547169 0.03138143048983 15.999 24 O 0.22398696232007 0.71918620452831 0.96861856951017 15.999 25 O 0.72398696232007 0.71918620452831 0.53138143048983 15.999 26 O 0.53138143048983 0.72398696232007 0.71918620452831 15.999 27 O 0.71918620452831 0.53138143048983 0.72398696232007 15.999 28 O 0.78081379547169 0.46861856951017 0.22398696232007 15.999 29 O 0.03138143048983 0.77601303767993 0.28081379547169 15.999 30 O 0.28081379547169 0.03138143048983 0.77601303767993 15.999 31 O 0.96861856951017 0.27601303767993 0.21918620452831 15.999 32 O 0.46861856951017 0.22398696232007 0.78081379547169 15.999 33 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 34 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 35 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 36 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.126997869999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.126997869999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.126997869999999 Atomic positions (fractional): 1 N 0.34178164033721 0.34178164033721 0.34178164033721 14.007 > 1 2 N 0.34178164033721 0.15821835966279 0.84178164033721 14.007 > 2 3 N 0.15821835966279 0.84178164033721 0.34178164033721 14.007 > 3 4 N 0.84178164033721 0.34178164033721 0.15821835966279 14.007 > 4 5 N 0.65821835966279 0.65821835966279 0.65821835966279 14.007 > 5 6 N 0.15821835966279 0.65821835966279 0.84178164033721 14.007 > 6 7 N 0.84178164033721 0.15821835966279 0.65821835966279 14.007 > 7 8 N 0.65821835966279 0.84178164033721 0.15821835966279 14.007 > 8 9 O 0.77601303767993 0.28081379547169 0.03138143048983 15.999 > 9 10 O 0.21918620452831 0.96861856951017 0.27601303767993 15.999 > 10 11 O 0.22398696232007 0.78081379547169 0.46861856951017 15.999 > 11 12 O 0.27601303767993 0.21918620452831 0.96861856951017 15.999 > 12 13 O 0.27601303767993 0.28081379547169 0.46861856951017 15.999 > 13 14 O 0.46861856951017 0.27601303767993 0.28081379547169 15.999 > 14 15 O 0.28081379547169 0.46861856951017 0.27601303767993 15.999 > 15 16 O 0.21918620452831 0.53138143048983 0.77601303767993 15.999 > 16 17 O 0.96861856951017 0.22398696232007 0.71918620452831 15.999 > 17 18 O 0.71918620452831 0.96861856951017 0.22398696232007 15.999 > 18 19 O 0.03138143048983 0.72398696232007 0.78081379547169 15.999 > 19 20 O 0.53138143048983 0.77601303767993 0.21918620452831 15.999 > 20 21 O 0.78081379547169 0.03138143048983 0.72398696232007 15.999 > 21 22 O 0.77601303767993 0.21918620452831 0.53138143048983 15.999 > 22 23 O 0.72398696232007 0.78081379547169 0.03138143048983 15.999 > 23 24 O 0.22398696232007 0.71918620452831 0.96861856951017 15.999 > 24 25 O 0.72398696232007 0.71918620452831 0.53138143048983 15.999 > 25 26 O 0.53138143048983 0.72398696232007 0.71918620452831 15.999 > 26 27 O 0.71918620452831 0.53138143048983 0.72398696232007 15.999 > 27 28 O 0.78081379547169 0.46861856951017 0.22398696232007 15.999 > 28 29 O 0.03138143048983 0.77601303767993 0.28081379547169 15.999 > 29 30 O 0.28081379547169 0.03138143048983 0.77601303767993 15.999 > 30 31 O 0.96861856951017 0.27601303767993 0.21918620452831 15.999 > 31 32 O 0.46861856951017 0.22398696232007 0.78081379547169 15.999 > 32 33 Ba 0.00000000000000 0.50000000000000 0.50000000000000 137.327 > 33 34 Ba 0.50000000000000 0.50000000000000 0.00000000000000 137.327 > 34 35 Ba 0.50000000000000 0.00000000000000 0.50000000000000 137.327 > 35 36 Ba 0.00000000000000 0.00000000000000 0.00000000000000 137.327 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.5462676 0.0000000 0.0000000 0.0000000 2.5462676 0.0000000 0.0000000 0.0000000 2.5462676 -------------------------- Born effective charges -------------------------- 1 N 1.8883727 -0.7692706 -0.9450391 -0.9450391 1.8883727 -0.7692706 -0.7692706 -0.9450391 1.8883727 2 N 1.8883727 0.7692706 -0.9450391 0.9450391 1.8883727 0.7692706 -0.7692706 0.9450391 1.8883727 3 N 1.8883727 0.7692706 0.9450391 0.9450391 1.8883727 -0.7692706 0.7692706 -0.9450391 1.8883727 4 N 1.8883727 -0.7692706 0.9450391 -0.9450391 1.8883727 0.7692706 0.7692706 0.9450391 1.8883727 5 N 1.8883727 -0.7692706 -0.9450391 -0.9450391 1.8883727 -0.7692706 -0.7692706 -0.9450391 1.8883727 6 N 1.8883727 -0.7692706 0.9450391 -0.9450391 1.8883727 0.7692706 0.7692706 0.9450391 1.8883727 7 N 1.8883727 0.7692706 0.9450391 0.9450391 1.8883727 -0.7692706 0.7692706 -0.9450391 1.8883727 8 N 1.8883727 0.7692706 -0.9450391 0.9450391 1.8883727 0.7692706 -0.7692706 0.9450391 1.8883727 9 O -0.9766385 0.0930536 -0.6152379 0.1494290 -0.9245983 -0.4345661 -0.5158795 -0.4824910 -1.3129678 10 O -0.9245983 -0.4345661 -0.1494290 -0.4824910 -1.3129678 0.5158795 -0.0930536 0.6152379 -0.9766385 11 O -0.9766385 -0.0930536 -0.6152379 -0.1494290 -0.9245983 0.4345661 -0.5158795 0.4824910 -1.3129678 12 O -0.9766385 -0.0930536 0.6152379 -0.1494290 -0.9245983 -0.4345661 0.5158795 -0.4824910 -1.3129678 13 O -0.9766385 0.0930536 0.6152379 0.1494290 -0.9245983 0.4345661 0.5158795 0.4824910 -1.3129678 14 O -1.3129678 0.5158795 0.4824910 0.6152379 -0.9766385 0.0930536 0.4345661 0.1494290 -0.9245983 15 O -0.9245983 0.4345661 0.1494290 0.4824910 -1.3129678 0.5158795 0.0930536 0.6152379 -0.9766385 16 O -0.9245983 0.4345661 -0.1494290 0.4824910 -1.3129678 -0.5158795 -0.0930536 -0.6152379 -0.9766385 17 O -1.3129678 -0.5158795 -0.4824910 -0.6152379 -0.9766385 0.0930536 -0.4345661 0.1494290 -0.9245983 18 O -0.9245983 -0.4345661 0.1494290 -0.4824910 -1.3129678 -0.5158795 0.0930536 -0.6152379 -0.9766385 19 O -1.3129678 0.5158795 -0.4824910 0.6152379 -0.9766385 -0.0930536 -0.4345661 -0.1494290 -0.9245983 20 O -1.3129678 -0.5158795 0.4824910 -0.6152379 -0.9766385 -0.0930536 0.4345661 -0.1494290 -0.9245983 21 O -0.9245983 -0.4345661 -0.1494290 -0.4824910 -1.3129678 0.5158795 -0.0930536 0.6152379 -0.9766385 22 O -0.9766385 -0.0930536 -0.6152379 -0.1494290 -0.9245983 0.4345661 -0.5158795 0.4824910 -1.3129678 23 O -0.9766385 -0.0930536 0.6152379 -0.1494290 -0.9245983 -0.4345661 0.5158795 -0.4824910 -1.3129678 24 O -0.9766385 0.0930536 -0.6152379 0.1494290 -0.9245983 -0.4345661 -0.5158795 -0.4824910 -1.3129678 25 O -0.9766385 0.0930536 0.6152379 0.1494290 -0.9245983 0.4345661 0.5158795 0.4824910 -1.3129678 26 O -1.3129678 0.5158795 0.4824910 0.6152379 -0.9766385 0.0930536 0.4345661 0.1494290 -0.9245983 27 O -0.9245983 0.4345661 0.1494290 0.4824910 -1.3129678 0.5158795 0.0930536 0.6152379 -0.9766385 28 O -0.9245983 0.4345661 -0.1494290 0.4824910 -1.3129678 -0.5158795 -0.0930536 -0.6152379 -0.9766385 29 O -1.3129678 -0.5158795 -0.4824910 -0.6152379 -0.9766385 0.0930536 -0.4345661 0.1494290 -0.9245983 30 O -0.9245983 -0.4345661 0.1494290 -0.4824910 -1.3129678 -0.5158795 0.0930536 -0.6152379 -0.9766385 31 O -1.3129678 0.5158795 -0.4824910 0.6152379 -0.9766385 -0.0930536 -0.4345661 -0.1494290 -0.9245983 32 O -1.3129678 -0.5158795 0.4824910 -0.6152379 -0.9766385 -0.0930536 0.4345661 -0.1494290 -0.9245983 33 Ba 2.6516638 0.2921969 -0.1495900 0.1495900 2.6516638 0.2921969 -0.2921969 0.1495900 2.6516638 34 Ba 2.6516638 0.2921969 0.1495900 0.1495900 2.6516638 -0.2921969 0.2921969 -0.1495900 2.6516638 35 Ba 2.6516638 -0.2921969 0.1495900 -0.1495900 2.6516638 0.2921969 0.2921969 0.1495900 2.6516638 36 Ba 2.6516638 -0.2921969 -0.1495900 -0.1495900 2.6516638 -0.2921969 -0.2921969 -0.1495900 2.6516638 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) 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 ... [ 6 6 6 ] 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: 0.51, Number of G-points: 305, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/24) ======================= 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 24 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 1.423 ( 0.000 0.000 0.000) 0.000 1.608 ( 0.000 0.000 0.000) 0.000 1.608 ( 0.000 0.000 0.000) 0.000 1.676 ( 0.000 0.000 0.000) 0.000 1.676 ( 0.000 0.000 0.000) 0.000 1.676 ( 0.000 0.000 0.000) 0.000 2.499 ( 0.000 0.000 0.000) 0.000 2.499 ( 0.000 0.000 0.000) 0.000 2.499 ( 0.000 0.000 0.000) 0.000 2.526 ( 0.000 0.000 0.000) 0.000 2.526 ( 0.000 0.000 0.000) 0.000 2.526 ( 0.000 0.000 0.000) 0.000 2.547 ( 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 3.136 ( 0.000 0.000 0.000) 0.000 3.136 ( 0.000 0.000 0.000) 0.000 3.136 ( 0.000 0.000 0.000) 0.000 3.562 ( 0.000 0.000 0.000) 0.000 3.562 ( 0.000 0.000 0.000) 0.000 3.576 ( 0.000 0.000 0.000) 0.000 3.608 ( 0.000 0.000 0.000) 0.000 3.608 ( 0.000 0.000 0.000) 0.000 3.608 ( 0.000 0.000 0.000) 0.000 3.835 ( 0.000 0.000 0.000) 0.000 3.835 ( 0.000 0.000 0.000) 0.000 4.132 ( 0.000 0.000 0.000) 0.000 4.132 ( 0.000 0.000 0.000) 0.000 4.132 ( 0.000 0.000 0.000) 0.000 4.353 ( 0.000 0.000 0.000) 0.000 4.353 ( 0.000 0.000 0.000) 0.000 4.353 ( 0.000 0.000 0.000) 0.000 4.413 ( 0.000 0.000 0.000) 0.000 4.413 ( 0.000 0.000 0.000) 0.000 4.420 ( 0.000 0.000 0.000) 0.000 4.420 ( 0.000 0.000 0.000) 0.000 4.420 ( 0.000 0.000 0.000) 0.000 4.500 ( 0.000 0.000 0.000) 0.000 4.500 ( 0.000 0.000 0.000) 0.000 4.500 ( 0.000 0.000 0.000) 0.000 4.533 ( 0.000 0.000 0.000) 0.000 4.533 ( 0.000 0.000 0.000) 0.000 4.936 ( 0.000 0.000 0.000) 0.000 4.936 ( 0.000 0.000 0.000) 0.000 4.936 ( 0.000 0.000 0.000) 0.000 5.167 ( 0.000 0.000 0.000) 0.000 5.167 ( 0.000 0.000 0.000) 0.000 5.167 ( 0.000 0.000 0.000) 0.000 5.411 ( 0.000 0.000 0.000) 0.000 5.474 ( 0.000 0.000 0.000) 0.000 5.474 ( 0.000 0.000 0.000) 0.000 5.474 ( 0.000 0.000 0.000) 0.000 5.781 ( 0.000 0.000 0.000) 0.000 5.781 ( 0.000 0.000 0.000) 0.000 5.781 ( 0.000 0.000 0.000) 0.000 6.007 ( 0.000 0.000 0.000) 0.000 21.437 ( 0.000 0.000 0.000) 0.000 21.437 ( 0.000 0.000 0.000) 0.000 21.437 ( 0.000 0.000 0.000) 0.000 21.438 ( 0.000 0.000 0.000) 0.000 21.438 ( 0.000 0.000 0.000) 0.000 21.465 ( 0.000 0.000 0.000) 0.000 21.465 ( 0.000 0.000 0.000) 0.000 21.465 ( 0.000 0.000 0.000) 0.000 21.505 ( 0.000 0.000 0.000) 0.000 21.505 ( 0.000 0.000 0.000) 0.000 21.537 ( 0.000 0.000 0.000) 0.000 21.537 ( 0.000 0.000 0.000) 0.000 21.537 ( 0.000 0.000 0.000) 0.000 21.631 ( 0.000 0.000 0.000) 0.000 21.631 ( 0.000 0.000 0.000) 0.000 21.631 ( 0.000 0.000 0.000) 0.000 23.729 ( 0.000 0.000 0.000) 0.000 23.731 ( 0.000 0.000 0.000) 0.000 23.731 ( 0.000 0.000 0.000) 0.000 23.731 ( 0.000 0.000 0.000) 0.000 23.770 ( 0.000 0.000 0.000) 0.000 23.770 ( 0.000 0.000 0.000) 0.000 23.770 ( 0.000 0.000 0.000) 0.000 23.797 ( 0.000 0.000 0.000) 0.000 32.063 ( 0.000 0.000 0.000) 0.000 32.063 ( 0.000 0.000 0.000) 0.000 32.063 ( 0.000 0.000 0.000) 0.000 32.068 ( 0.000 0.000 0.000) 0.000 32.068 ( 0.000 0.000 0.000) 0.000 32.068 ( 0.000 0.000 0.000) 0.000 32.069 ( 0.000 0.000 0.000) 0.000 32.085 ( 0.000 0.000 0.000) 0.000 41.429 ( 0.000 0.000 0.000) 0.000 41.429 ( 0.000 0.000 0.000) 0.000 41.429 ( 0.000 0.000 0.000) 0.000 41.757 ( 0.000 0.000 0.000) 0.000 41.757 ( 0.000 0.000 0.000) 0.000 42.560 ( 0.000 0.000 0.000) 0.000 42.560 ( 0.000 0.000 0.000) 0.000 42.560 ( 0.000 0.000 0.000) 0.000 42.806 ( 0.000 0.000 0.000) 0.000 42.806 ( 0.000 0.000 0.000) 0.000 43.096 ( 0.000 0.000 0.000) 0.000 43.096 ( 0.000 0.000 0.000) 0.000 43.096 ( 0.000 0.000 0.000) 0.000 43.160 ( 0.000 0.000 0.000) 0.000 43.160 ( 0.000 0.000 0.000) 0.000 43.160 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/24) ======================= q-point: ( 0.17 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.375 ( 18.155 0.000 0.000) 18.155 0.397 ( 18.536 0.000 0.000) 18.536 0.744 ( 35.505 0.000 0.000) 35.505 1.412 ( -1.680 0.000 0.000) 1.680 1.550 ( -5.813 0.000 0.000) 5.813 1.639 ( -2.655 0.000 0.000) 2.655 1.730 ( 10.956 0.000 0.000) 10.956 1.780 ( 9.263 0.000 0.000) 9.263 1.786 ( 9.914 0.000 0.000) 9.914 2.221 ( -14.187 0.000 0.000) 14.187 2.485 ( -1.118 0.000 0.000) 1.118 2.507 ( -2.738 0.000 0.000) 2.738 2.534 ( 0.369 0.000 0.000) 0.369 2.574 ( 4.445 0.000 0.000) 4.445 2.628 ( -2.695 0.000 0.000) 2.695 2.747 ( 5.381 0.000 0.000) 5.381 2.861 ( -1.750 0.000 0.000) 1.750 2.884 ( -4.682 0.000 0.000) 4.682 2.934 ( -2.597 0.000 0.000) 2.597 3.135 ( -1.296 0.000 0.000) 1.296 3.197 ( 0.016 0.000 0.000) 0.016 3.204 ( 5.463 0.000 0.000) 5.463 3.505 ( -5.115 0.000 0.000) 5.115 3.512 ( -7.540 0.000 0.000) 7.540 3.526 ( -2.943 0.000 0.000) 2.943 3.561 ( -0.390 0.000 0.000) 0.390 3.582 ( -2.409 0.000 0.000) 2.409 3.613 ( 4.224 0.000 0.000) 4.224 3.883 ( 3.041 0.000 0.000) 3.041 3.903 ( 5.638 0.000 0.000) 5.638 4.111 ( -1.794 0.000 0.000) 1.794 4.121 ( -1.122 0.000 0.000) 1.122 4.187 ( 4.834 0.000 0.000) 4.834 4.306 ( -5.638 0.000 0.000) 5.638 4.332 ( -1.737 0.000 0.000) 1.737 4.347 ( -4.351 0.000 0.000) 4.351 4.359 ( -4.394 0.000 0.000) 4.394 4.385 ( -1.584 0.000 0.000) 1.584 4.406 ( -0.248 0.000 0.000) 0.248 4.453 ( 3.491 0.000 0.000) 3.491 4.491 ( -0.659 0.000 0.000) 0.659 4.548 ( 1.305 0.000 0.000) 1.305 4.559 ( 4.008 0.000 0.000) 4.008 4.583 ( 3.729 0.000 0.000) 3.729 4.607 ( 6.620 0.000 0.000) 6.620 4.909 ( -2.564 0.000 0.000) 2.564 4.939 ( 0.330 0.000 0.000) 0.330 4.954 ( 2.035 0.000 0.000) 2.035 5.012 ( -2.763 0.000 0.000) 2.763 5.147 ( -2.030 0.000 0.000) 2.030 5.149 ( -1.409 0.000 0.000) 1.409 5.419 ( 0.756 0.000 0.000) 0.756 5.452 ( -1.632 0.000 0.000) 1.632 5.457 ( -1.368 0.000 0.000) 1.368 5.474 ( -0.004 0.000 0.000) 0.004 5.724 ( -5.345 0.000 0.000) 5.345 5.785 ( 0.368 0.000 0.000) 0.368 5.787 ( 0.469 0.000 0.000) 0.469 5.811 ( 2.618 0.000 0.000) 2.618 6.001 ( -0.580 0.000 0.000) 0.580 21.432 ( -0.375 0.000 0.000) 0.375 21.435 ( -0.189 0.000 0.000) 0.189 21.439 ( 0.162 0.000 0.000) 0.162 21.443 ( -0.319 0.000 0.000) 0.319 21.446 ( 0.763 0.000 0.000) 0.763 21.461 ( -0.344 0.000 0.000) 0.344 21.469 ( 0.397 0.000 0.000) 0.397 21.492 ( -0.844 0.000 0.000) 0.844 21.512 ( 0.596 0.000 0.000) 0.596 21.534 ( -0.336 0.000 0.000) 0.336 21.538 ( -0.090 0.000 0.000) 0.090 21.539 ( 0.138 0.000 0.000) 0.138 21.549 ( 1.139 0.000 0.000) 1.139 21.627 ( -0.388 0.000 0.000) 0.388 21.634 ( 0.266 0.000 0.000) 0.266 21.634 ( 0.305 0.000 0.000) 0.305 23.729 ( -0.009 0.000 0.000) 0.009 23.731 ( -0.038 0.000 0.000) 0.038 23.732 ( 0.085 0.000 0.000) 0.085 23.749 ( -0.173 0.000 0.000) 0.173 23.770 ( 0.023 0.000 0.000) 0.023 23.770 ( 0.032 0.000 0.000) 0.032 23.772 ( 0.221 0.000 0.000) 0.221 23.796 ( -0.123 0.000 0.000) 0.123 32.054 ( -0.405 0.000 0.000) 0.405 32.063 ( 0.039 0.000 0.000) 0.039 32.063 ( 0.056 0.000 0.000) 0.056 32.065 ( -0.300 0.000 0.000) 0.300 32.070 ( 0.173 0.000 0.000) 0.173 32.070 ( 0.154 0.000 0.000) 0.154 32.079 ( 0.652 0.000 0.000) 0.652 32.088 ( 0.278 0.000 0.000) 0.278 41.450 ( 1.999 0.000 0.000) 1.999 41.491 ( 5.927 0.000 0.000) 5.927 41.734 ( -2.195 0.000 0.000) 2.195 41.836 ( 7.523 0.000 0.000) 7.523 42.419 ( -10.905 0.000 0.000) 10.905 42.567 ( 0.649 0.000 0.000) 0.649 42.583 ( 2.289 0.000 0.000) 2.289 42.680 ( -0.753 0.000 0.000) 0.753 42.820 ( 1.373 0.000 0.000) 1.373 42.867 ( 2.889 0.000 0.000) 2.889 42.912 ( -11.537 0.000 0.000) 11.537 43.063 ( -2.665 0.000 0.000) 2.665 43.146 ( -0.876 0.000 0.000) 0.876 43.173 ( 0.838 0.000 0.000) 0.838 43.293 ( 6.757 0.000 0.000) 6.757 43.658 ( -2.014 0.000 0.000) 2.014 ======================= Grid point 2 (3/24) ======================= q-point: ( 0.33 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.741 ( 17.454 0.000 0.000) 17.454 0.753 ( 16.217 0.000 0.000) 16.217 1.304 ( -9.231 0.000 0.000) 9.231 1.368 ( -11.737 0.000 0.000) 11.737 1.415 ( 26.488 0.000 0.000) 26.488 1.667 ( 9.299 0.000 0.000) 9.299 1.930 ( -10.803 0.000 0.000) 10.803 1.994 ( 12.795 0.000 0.000) 12.795 2.002 ( 10.768 0.000 0.000) 10.768 2.046 ( 10.497 0.000 0.000) 10.497 2.450 ( -2.380 0.000 0.000) 2.380 2.461 ( -1.249 0.000 0.000) 1.249 2.548 ( -5.086 0.000 0.000) 5.086 2.554 ( 1.576 0.000 0.000) 1.576 2.637 ( -11.129 0.000 0.000) 11.129 2.690 ( 4.839 0.000 0.000) 4.839 2.774 ( -4.120 0.000 0.000) 4.120 2.871 ( -3.242 0.000 0.000) 3.242 2.919 ( -4.290 0.000 0.000) 4.290 3.049 ( -6.861 0.000 0.000) 6.861 3.077 ( -0.355 0.000 0.000) 0.355 3.326 ( 5.982 0.000 0.000) 5.982 3.343 ( -8.314 0.000 0.000) 8.314 3.474 ( -1.906 0.000 0.000) 1.906 3.522 ( -2.920 0.000 0.000) 2.920 3.537 ( -2.162 0.000 0.000) 2.162 3.572 ( 8.720 0.000 0.000) 8.720 3.742 ( 7.903 0.000 0.000) 7.903 3.896 ( -2.833 0.000 0.000) 2.833 4.039 ( 6.939 0.000 0.000) 6.939 4.065 ( -3.072 0.000 0.000) 3.072 4.088 ( -1.809 0.000 0.000) 1.809 4.147 ( -8.329 0.000 0.000) 8.329 4.254 ( -1.783 0.000 0.000) 1.783 4.283 ( -2.055 0.000 0.000) 2.055 4.286 ( -0.730 0.000 0.000) 0.730 4.307 ( -0.177 0.000 0.000) 0.177 4.383 ( -2.615 0.000 0.000) 2.615 4.391 ( 4.437 0.000 0.000) 4.437 4.498 ( 1.619 0.000 0.000) 1.619 4.523 ( 2.407 0.000 0.000) 2.407 4.571 ( 0.310 0.000 0.000) 0.310 4.647 ( 4.609 0.000 0.000) 4.609 4.659 ( 3.143 0.000 0.000) 3.143 4.696 ( 1.724 0.000 0.000) 1.724 4.838 ( -4.115 0.000 0.000) 4.115 4.945 ( -2.795 0.000 0.000) 2.795 4.956 ( 1.516 0.000 0.000) 1.516 4.993 ( -0.558 0.000 0.000) 0.558 5.086 ( -3.705 0.000 0.000) 3.705 5.164 ( 5.278 0.000 0.000) 5.278 5.414 ( -1.944 0.000 0.000) 1.944 5.430 ( -0.977 0.000 0.000) 0.977 5.439 ( 1.107 0.000 0.000) 1.107 5.472 ( -0.277 0.000 0.000) 0.277 5.574 ( -8.693 0.000 0.000) 8.693 5.794 ( 0.403 0.000 0.000) 0.403 5.796 ( 0.356 0.000 0.000) 0.356 5.874 ( 3.273 0.000 0.000) 3.273 5.980 ( -1.558 0.000 0.000) 1.558 21.426 ( -0.144 0.000 0.000) 0.144 21.431 ( -0.255 0.000 0.000) 0.255 21.438 ( -0.171 0.000 0.000) 0.171 21.441 ( -0.051 0.000 0.000) 0.051 21.456 ( 0.025 0.000 0.000) 0.025 21.466 ( 1.165 0.000 0.000) 1.165 21.476 ( -0.743 0.000 0.000) 0.743 21.480 ( 0.602 0.000 0.000) 0.602 21.524 ( -0.568 0.000 0.000) 0.568 21.525 ( 0.659 0.000 0.000) 0.659 21.529 ( -0.738 0.000 0.000) 0.738 21.540 ( -0.032 0.000 0.000) 0.032 21.573 ( 1.205 0.000 0.000) 1.205 21.615 ( -0.752 0.000 0.000) 0.752 21.641 ( 0.357 0.000 0.000) 0.357 21.641 ( 0.318 0.000 0.000) 0.318 23.729 ( -0.003 0.000 0.000) 0.003 23.730 ( -0.043 0.000 0.000) 0.043 23.735 ( 0.178 0.000 0.000) 0.178 23.745 ( -0.261 0.000 0.000) 0.261 23.771 ( 0.028 0.000 0.000) 0.028 23.771 ( 0.024 0.000 0.000) 0.024 23.778 ( 0.348 0.000 0.000) 0.348 23.792 ( -0.255 0.000 0.000) 0.255 32.049 ( -0.082 0.000 0.000) 0.082 32.057 ( -0.385 0.000 0.000) 0.385 32.064 ( 0.059 0.000 0.000) 0.059 32.065 ( 0.052 0.000 0.000) 0.052 32.074 ( 0.165 0.000 0.000) 0.165 32.074 ( 0.146 0.000 0.000) 0.146 32.091 ( 0.440 0.000 0.000) 0.440 32.094 ( 0.251 0.000 0.000) 0.251 41.507 ( 3.528 0.000 0.000) 3.528 41.661 ( 10.370 0.000 0.000) 10.370 41.671 ( -3.723 0.000 0.000) 3.723 42.049 ( 12.735 0.000 0.000) 12.735 42.168 ( -13.000 0.000 0.000) 13.000 42.571 ( -2.494 0.000 0.000) 2.494 42.653 ( 4.489 0.000 0.000) 4.489 42.659 ( -1.287 0.000 0.000) 1.287 42.664 ( -10.210 0.000 0.000) 10.210 42.850 ( -0.929 0.000 0.000) 0.929 42.873 ( 0.236 0.000 0.000) 0.236 42.999 ( -3.459 0.000 0.000) 3.459 43.148 ( 1.115 0.000 0.000) 1.115 43.183 ( 0.054 0.000 0.000) 0.054 43.417 ( 5.381 0.000 0.000) 5.381 43.600 ( -3.509 0.000 0.000) 3.509 ======================= Grid point 3 (4/24) ======================= 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.061 ( -13.762 0.000 0.000) 13.762 1.061 ( 13.762 0.000 0.000) 13.762 1.083 ( -15.630 0.000 0.000) 15.630 1.083 ( 15.630 0.000 0.000) 15.630 1.706 ( -9.845 0.000 0.000) 9.845 1.706 ( 9.845 0.000 0.000) 9.845 2.079 ( -17.643 0.000 0.000) 17.643 2.079 ( 17.643 0.000 0.000) 17.643 2.144 ( -0.687 0.000 0.000) 0.687 2.144 ( 0.687 0.000 0.000) 0.687 2.432 ( -1.102 0.000 0.000) 1.102 2.432 ( 1.102 0.000 0.000) 1.102 2.440 ( -1.879 0.000 0.000) 1.879 2.440 ( 1.879 0.000 0.000) 1.879 2.615 ( -5.030 0.000 0.000) 5.030 2.615 ( 5.030 0.000 0.000) 5.030 2.830 ( -0.453 0.000 0.000) 0.453 2.830 ( 0.453 0.000 0.000) 0.453 2.883 ( -8.532 0.000 0.000) 8.532 2.883 ( 8.532 0.000 0.000) 8.532 3.185 ( -6.997 0.000 0.000) 6.997 3.185 ( 6.997 0.000 0.000) 6.997 3.432 ( -3.540 0.000 0.000) 3.540 3.432 ( 3.540 0.000 0.000) 3.540 3.490 ( -0.716 0.000 0.000) 0.716 3.490 ( 0.716 0.000 0.000) 0.716 3.765 ( -8.958 0.000 0.000) 8.958 3.765 ( 8.958 0.000 0.000) 8.958 3.921 ( -9.245 0.000 0.000) 9.245 3.921 ( 9.245 0.000 0.000) 9.245 4.068 ( -0.362 0.000 0.000) 0.362 4.068 ( 0.362 0.000 0.000) 0.362 4.170 ( -5.533 0.000 0.000) 5.533 4.170 ( 5.533 0.000 0.000) 5.533 4.282 ( -1.362 0.000 0.000) 1.362 4.282 ( 1.362 0.000 0.000) 1.362 4.317 ( -3.118 0.000 0.000) 3.118 4.317 ( 3.118 0.000 0.000) 3.118 4.521 ( -5.606 0.000 0.000) 5.606 4.521 ( 5.606 0.000 0.000) 5.606 4.534 ( -1.121 0.000 0.000) 1.121 4.534 ( 1.121 0.000 0.000) 1.121 4.698 ( -0.938 0.000 0.000) 0.938 4.698 ( 0.938 0.000 0.000) 0.938 4.745 ( -4.828 0.000 0.000) 4.828 4.745 ( 4.828 0.000 0.000) 4.828 4.943 ( -2.499 0.000 0.000) 2.499 4.943 ( 2.499 0.000 0.000) 2.499 5.008 ( -3.486 0.000 0.000) 3.486 5.008 ( 3.486 0.000 0.000) 3.486 5.332 ( -8.212 0.000 0.000) 8.212 5.332 ( 8.212 0.000 0.000) 8.212 5.434 ( -2.335 0.000 0.000) 2.335 5.434 ( 2.335 0.000 0.000) 2.335 5.460 ( -0.855 0.000 0.000) 0.855 5.460 ( 0.855 0.000 0.000) 0.855 5.799 ( -0.071 0.000 0.000) 0.071 5.799 ( 0.071 0.000 0.000) 0.071 5.937 ( -2.651 0.000 0.000) 2.651 5.937 ( 2.651 0.000 0.000) 2.651 21.426 ( -0.152 0.000 0.000) 0.152 21.426 ( 0.152 0.000 0.000) 0.152 21.438 ( -0.135 0.000 0.000) 0.135 21.438 ( 0.135 0.000 0.000) 0.135 21.462 ( -0.539 0.000 0.000) 0.539 21.462 ( 0.539 0.000 0.000) 0.539 21.486 ( -0.378 0.000 0.000) 0.378 21.486 ( 0.378 0.000 0.000) 0.378 21.516 ( -0.117 0.000 0.000) 0.117 21.516 ( 0.117 0.000 0.000) 0.117 21.536 ( -0.382 0.000 0.000) 0.382 21.536 ( 0.382 0.000 0.000) 0.382 21.597 ( -1.044 0.000 0.000) 1.044 21.597 ( 1.044 0.000 0.000) 1.044 21.645 ( -0.011 0.000 0.000) 0.011 21.645 ( 0.011 0.000 0.000) 0.011 23.729 ( -0.020 0.000 0.000) 0.020 23.729 ( 0.020 0.000 0.000) 0.020 23.739 ( -0.252 0.000 0.000) 0.252 23.739 ( 0.252 0.000 0.000) 0.252 23.771 ( -0.008 0.000 0.000) 0.008 23.771 ( 0.008 0.000 0.000) 0.008 23.785 ( -0.350 0.000 0.000) 0.350 23.785 ( 0.350 0.000 0.000) 0.350 32.051 ( -0.228 0.000 0.000) 0.228 32.051 ( 0.228 0.000 0.000) 0.228 32.065 ( -0.013 0.000 0.000) 0.013 32.065 ( 0.013 0.000 0.000) 0.013 32.075 ( -0.004 0.000 0.000) 0.004 32.075 ( 0.004 0.000 0.000) 0.004 32.096 ( -0.063 0.000 0.000) 0.063 32.096 ( 0.063 0.000 0.000) 0.063 41.588 ( -4.182 0.000 0.000) 4.182 41.588 ( 4.182 0.000 0.000) 4.182 41.902 ( -12.692 0.000 0.000) 12.692 41.902 ( 12.692 0.000 0.000) 12.692 42.335 ( -14.514 0.000 0.000) 14.514 42.335 ( 14.514 0.000 0.000) 14.514 42.631 ( -1.271 0.000 0.000) 1.271 42.631 ( 1.271 0.000 0.000) 1.271 42.759 ( -5.541 0.000 0.000) 5.541 42.759 ( 5.541 0.000 0.000) 5.541 42.928 ( -3.355 0.000 0.000) 3.355 42.928 ( 3.355 0.000 0.000) 3.355 43.173 ( -1.020 0.000 0.000) 1.020 43.173 ( 1.020 0.000 0.000) 1.020 43.517 ( -4.468 0.000 0.000) 4.468 43.517 ( 4.468 0.000 0.000) 4.468 ======================= Grid point 8 (5/24) ======================= q-point: ( 0.17 0.17 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.536 ( 12.944 11.928 0.000) 17.602 0.757 ( 15.258 18.675 0.000) 24.115 0.888 ( 21.942 19.686 0.000) 29.479 1.415 ( -0.160 -0.331 0.000) 0.368 1.594 ( 0.988 -1.891 0.000) 2.134 1.648 ( -0.775 2.306 0.000) 2.432 1.707 ( 2.236 1.414 0.000) 2.645 1.771 ( 2.835 4.974 0.000) 5.725 1.963 ( 12.492 11.260 0.000) 16.817 2.240 ( -13.015 1.908 0.000) 13.154 2.276 ( 3.602 -14.174 0.000) 14.625 2.459 ( -3.855 -3.640 0.000) 5.302 2.550 ( -0.380 1.093 0.000) 1.157 2.562 ( -2.462 0.547 0.000) 2.522 2.740 ( 3.122 -0.615 0.000) 3.182 2.784 ( 0.453 -1.614 0.000) 1.677 2.847 ( -1.290 1.422 0.000) 1.920 2.853 ( 1.935 -0.553 0.000) 2.012 2.854 ( -6.291 -2.413 0.000) 6.738 3.156 ( -0.131 1.351 0.000) 1.357 3.198 ( -2.144 -0.048 0.000) 2.145 3.248 ( 3.838 -1.397 0.000) 4.084 3.451 ( -6.393 -3.053 0.000) 7.084 3.462 ( -3.892 -2.658 0.000) 4.713 3.504 ( -0.443 -4.512 0.000) 4.534 3.565 ( 0.245 2.719 0.000) 2.730 3.584 ( 1.623 -0.331 0.000) 1.657 3.634 ( 3.550 3.727 0.000) 5.147 3.818 ( -0.284 -1.768 0.000) 1.790 3.940 ( 3.087 4.860 0.000) 5.757 4.085 ( -2.842 -3.684 0.000) 4.653 4.156 ( 2.670 -1.255 0.000) 2.950 4.184 ( -0.485 5.036 0.000) 5.060 4.275 ( -0.881 -5.457 0.000) 5.528 4.312 ( -1.508 -2.074 0.000) 2.564 4.320 ( -3.920 -1.967 0.000) 4.386 4.359 ( -1.241 -1.580 0.000) 2.009 4.422 ( -0.354 3.725 0.000) 3.742 4.430 ( 0.435 1.759 0.000) 1.812 4.475 ( 2.260 0.625 0.000) 2.345 4.547 ( -1.078 2.621 0.000) 2.835 4.561 ( 4.429 2.034 0.000) 4.874 4.612 ( 0.144 5.876 0.000) 5.878 4.613 ( 5.309 0.642 0.000) 5.348 4.630 ( 5.011 1.298 0.000) 5.177 4.904 ( -3.579 -0.178 0.000) 3.583 4.910 ( 0.250 -2.388 0.000) 2.401 4.948 ( 0.929 -0.684 0.000) 1.154 5.008 ( -2.115 -0.333 0.000) 2.141 5.110 ( -2.641 -2.540 0.000) 3.664 5.128 ( -1.541 -2.053 0.000) 2.567 5.423 ( 0.347 0.360 0.000) 0.500 5.434 ( -1.812 -1.532 0.000) 2.373 5.451 ( -0.054 -1.871 0.000) 1.872 5.456 ( -1.474 -0.106 0.000) 1.478 5.615 ( -7.345 -7.635 0.000) 10.595 5.793 ( 0.649 0.675 0.000) 0.937 5.816 ( 2.601 0.423 0.000) 2.635 5.820 ( 0.335 2.628 0.000) 2.649 5.997 ( -0.457 -0.454 0.000) 0.644 21.435 ( 0.274 -0.288 0.000) 0.397 21.435 ( -0.259 0.209 0.000) 0.332 21.439 ( 0.098 0.018 0.000) 0.100 21.443 ( -0.128 -0.113 0.000) 0.170 21.448 ( 0.376 0.509 0.000) 0.633 21.465 ( 0.392 -0.293 0.000) 0.489 21.466 ( -0.234 0.461 0.000) 0.518 21.502 ( 0.469 -0.796 0.000) 0.924 21.505 ( -0.709 0.659 0.000) 0.968 21.530 ( -0.362 -0.349 0.000) 0.503 21.534 ( 0.081 0.201 0.000) 0.216 21.539 ( 0.033 -0.173 0.000) 0.176 21.558 ( 0.686 0.755 0.000) 1.020 21.628 ( -0.391 0.190 0.000) 0.435 21.631 ( 0.381 -0.338 0.000) 0.509 21.639 ( 0.298 0.355 0.000) 0.463 23.729 ( -0.007 -0.007 0.000) 0.009 23.732 ( -0.054 0.069 0.000) 0.087 23.732 ( 0.071 -0.049 0.000) 0.087 23.746 ( -0.209 -0.196 0.000) 0.287 23.771 ( 0.046 0.053 0.000) 0.070 23.772 ( 0.210 0.013 0.000) 0.211 23.774 ( 0.078 0.253 0.000) 0.264 23.795 ( -0.110 -0.109 0.000) 0.155 32.056 ( -0.362 0.164 0.000) 0.397 32.056 ( 0.048 -0.315 0.000) 0.319 32.065 ( 0.121 0.128 0.000) 0.176 32.067 ( 0.187 -0.281 0.000) 0.338 32.071 ( 0.100 0.097 0.000) 0.139 32.078 ( -0.106 0.747 0.000) 0.754 32.080 ( 0.617 0.067 0.000) 0.621 32.091 ( 0.252 0.254 0.000) 0.358 41.509 ( 5.290 2.087 0.000) 5.687 41.510 ( 1.833 5.763 0.000) 6.048 41.778 ( 1.967 0.199 0.000) 1.977 41.870 ( 4.846 5.882 0.000) 7.621 42.375 ( -5.961 -7.132 0.000) 9.295 42.517 ( -2.847 0.121 0.000) 2.850 42.585 ( 1.878 0.483 0.000) 1.939 42.650 ( -1.712 -2.103 0.000) 2.712 42.850 ( -2.847 0.412 0.000) 2.877 42.868 ( 2.119 0.472 0.000) 2.171 42.943 ( -6.719 2.689 0.000) 7.237 42.998 ( 4.849 -11.651 0.000) 12.620 43.119 ( -0.810 -1.986 0.000) 2.144 43.204 ( -5.786 7.876 0.000) 9.773 43.279 ( 5.676 -1.381 0.000) 5.842 43.626 ( -2.581 -2.537 0.000) 3.619 ======================= Grid point 9 (6/24) ======================= q-point: ( 0.33 0.17 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( 13.649 6.838 0.000) 15.266 0.963 ( 8.948 18.028 0.000) 20.126 1.367 ( -3.990 4.564 0.000) 6.062 1.473 ( -8.480 9.317 0.000) 12.598 1.482 ( 26.884 6.151 0.000) 27.579 1.704 ( 3.593 4.856 0.000) 6.041 1.784 ( 8.218 -9.592 0.000) 12.632 1.933 ( 7.752 -5.261 0.000) 9.369 1.991 ( -10.252 3.468 0.000) 10.823 2.230 ( 11.688 6.390 0.000) 13.321 2.334 ( 2.006 -9.185 0.000) 9.402 2.367 ( -6.280 -5.012 0.000) 8.035 2.544 ( 0.124 -1.156 0.000) 1.163 2.557 ( 1.381 -0.362 0.000) 1.428 2.654 ( -6.359 1.430 0.000) 6.518 2.696 ( -7.209 -6.344 0.000) 9.603 2.787 ( -1.154 -6.303 0.000) 6.407 2.826 ( 0.502 8.592 0.000) 8.607 2.927 ( -5.420 0.982 0.000) 5.509 3.016 ( -5.377 -0.707 0.000) 5.423 3.139 ( -2.138 3.512 0.000) 4.112 3.293 ( -1.541 -2.927 0.000) 3.308 3.403 ( 0.101 -0.816 0.000) 0.822 3.449 ( 3.136 -4.121 0.000) 5.178 3.498 ( 0.082 2.347 0.000) 2.348 3.558 ( -0.233 4.577 0.000) 4.583 3.608 ( 3.251 2.876 0.000) 4.341 3.790 ( 9.114 3.365 0.000) 9.715 3.848 ( 1.337 -3.476 0.000) 3.724 3.988 ( 0.530 2.352 0.000) 2.411 4.012 ( -2.701 -6.350 0.000) 6.900 4.136 ( -6.411 1.975 0.000) 6.708 4.172 ( -1.724 -2.887 0.000) 3.363 4.226 ( -2.610 5.299 0.000) 5.907 4.275 ( -4.979 0.772 0.000) 5.038 4.286 ( 1.239 -1.745 0.000) 2.140 4.334 ( 3.033 0.617 0.000) 3.095 4.427 ( 0.984 0.217 0.000) 1.008 4.451 ( 2.704 4.123 0.000) 4.931 4.515 ( 1.228 -2.142 0.000) 2.469 4.517 ( -1.695 2.491 0.000) 3.013 4.606 ( -0.853 3.967 0.000) 4.058 4.644 ( 3.597 2.491 0.000) 4.375 4.708 ( 1.866 3.704 0.000) 4.148 4.720 ( 3.987 0.718 0.000) 4.051 4.834 ( -2.635 -1.000 0.000) 2.818 4.928 ( 1.557 -2.466 0.000) 2.916 4.932 ( -3.919 -0.788 0.000) 3.998 4.966 ( -0.371 -2.674 0.000) 2.700 5.054 ( -3.165 -2.935 0.000) 4.317 5.120 ( 2.603 -3.668 0.000) 4.497 5.390 ( -3.273 -2.624 0.000) 4.195 5.419 ( -1.126 -0.780 0.000) 1.370 5.438 ( 0.362 -0.303 0.000) 0.472 5.449 ( -1.139 -2.621 0.000) 2.857 5.463 ( -5.627 -8.333 0.000) 10.055 5.809 ( 0.804 1.344 0.000) 1.566 5.825 ( 0.121 2.496 0.000) 2.498 5.879 ( 3.211 0.333 0.000) 3.228 5.979 ( -1.389 -0.165 0.000) 1.399 21.431 ( -0.070 0.402 0.000) 0.408 21.436 ( -0.191 0.375 0.000) 0.420 21.441 ( -0.002 0.230 0.000) 0.230 21.443 ( 0.362 0.218 0.000) 0.422 21.454 ( -0.040 -0.010 0.000) 0.042 21.470 ( 0.876 0.322 0.000) 0.933 21.472 ( -0.004 -0.192 0.000) 0.192 21.486 ( -0.420 0.546 0.000) 0.689 21.515 ( 0.404 -0.864 0.000) 0.954 21.520 ( -0.564 -0.375 0.000) 0.677 21.530 ( -0.382 0.041 0.000) 0.384 21.538 ( -0.151 -0.330 0.000) 0.363 21.577 ( 1.083 0.481 0.000) 1.185 21.617 ( -0.720 0.234 0.000) 0.757 21.641 ( 0.479 -0.131 0.000) 0.497 21.645 ( 0.253 0.246 0.000) 0.353 23.729 ( 0.003 0.002 0.000) 0.003 23.730 ( -0.054 0.038 0.000) 0.066 23.734 ( 0.146 -0.087 0.000) 0.170 23.742 ( -0.206 -0.216 0.000) 0.299 23.772 ( 0.074 0.113 0.000) 0.135 23.775 ( -0.036 0.279 0.000) 0.282 23.778 ( 0.333 -0.013 0.000) 0.333 23.791 ( -0.239 -0.078 0.000) 0.251 32.051 ( -0.093 0.203 0.000) 0.223 32.055 ( -0.144 -0.076 0.000) 0.163 32.068 ( 0.175 0.280 0.000) 0.330 32.071 ( 0.186 -0.229 0.000) 0.295 32.073 ( 0.091 0.018 0.000) 0.092 32.076 ( -0.148 0.762 0.000) 0.776 32.092 ( 0.452 0.045 0.000) 0.454 32.096 ( 0.205 0.185 0.000) 0.276 41.562 ( 3.114 5.217 0.000) 6.075 41.631 ( 4.472 1.241 0.000) 4.641 41.792 ( 2.329 6.045 0.000) 6.478 42.062 ( 12.434 1.823 0.000) 12.567 42.181 ( -11.324 0.217 0.000) 11.327 42.499 ( -0.823 -4.534 0.000) 4.609 42.607 ( -1.450 -3.302 0.000) 3.606 42.655 ( 3.746 -0.330 0.000) 3.760 42.667 ( -10.993 0.312 0.000) 10.998 42.852 ( -3.911 -0.494 0.000) 3.942 42.926 ( 2.516 3.811 0.000) 4.566 43.048 ( -1.029 -2.553 0.000) 2.753 43.116 ( 0.455 -2.411 0.000) 2.453 43.120 ( -1.289 0.341 0.000) 1.333 43.385 ( 4.746 -2.927 0.000) 5.576 43.560 ( -3.727 -3.418 0.000) 5.057 ======================= Grid point 10 (7/24) ======================= q-point: (-0.50 0.17 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.044 ( -5.336 5.013 0.000) 7.322 1.044 ( 5.336 5.013 0.000) 7.322 1.313 ( -4.197 14.084 0.000) 14.696 1.313 ( 4.197 14.084 0.000) 14.696 1.762 ( -7.700 5.020 0.000) 9.192 1.762 ( 7.700 5.020 0.000) 9.192 1.954 ( -0.322 -8.413 0.000) 8.419 1.954 ( 0.322 -8.413 0.000) 8.419 2.100 ( -18.576 -3.489 0.000) 18.901 2.100 ( 18.576 -3.489 0.000) 18.901 2.366 ( -0.242 -5.154 0.000) 5.160 2.366 ( 0.242 -5.154 0.000) 5.160 2.572 ( -0.209 7.882 0.000) 7.885 2.572 ( 0.209 7.882 0.000) 7.885 2.577 ( -3.614 -4.769 0.000) 5.983 2.577 ( 3.614 -4.769 0.000) 5.983 2.784 ( -2.992 -3.438 0.000) 4.558 2.784 ( 2.992 -3.438 0.000) 4.558 2.900 ( -6.015 2.540 0.000) 6.529 2.900 ( 6.015 2.540 0.000) 6.529 3.204 ( -5.401 1.744 0.000) 5.676 3.204 ( 5.401 1.744 0.000) 5.676 3.446 ( -2.286 -4.825 0.000) 5.339 3.446 ( 2.286 -4.825 0.000) 5.339 3.519 ( -2.102 6.949 0.000) 7.260 3.519 ( 2.102 6.949 0.000) 7.260 3.782 ( -9.015 2.492 0.000) 9.354 3.782 ( 9.015 2.492 0.000) 9.354 3.937 ( -4.854 0.518 0.000) 4.882 3.937 ( 4.854 0.518 0.000) 4.882 4.022 ( -2.991 -3.187 0.000) 4.371 4.022 ( 2.991 -3.187 0.000) 4.371 4.152 ( -1.863 0.387 0.000) 1.903 4.152 ( 1.863 0.387 0.000) 1.903 4.272 ( -1.995 1.459 0.000) 2.472 4.272 ( 1.995 1.459 0.000) 2.472 4.407 ( -3.157 3.234 0.000) 4.519 4.407 ( 3.157 3.234 0.000) 4.519 4.507 ( -0.173 -2.775 0.000) 2.781 4.507 ( 0.173 -2.775 0.000) 2.781 4.552 ( -4.200 2.921 0.000) 5.116 4.552 ( 4.200 2.921 0.000) 5.116 4.699 ( -1.780 1.968 0.000) 2.654 4.699 ( 1.780 1.968 0.000) 2.654 4.787 ( -2.944 2.450 0.000) 3.830 4.787 ( 2.944 2.450 0.000) 3.830 4.915 ( -2.403 -2.844 0.000) 3.723 4.915 ( 2.403 -2.844 0.000) 3.723 4.984 ( -3.207 -2.266 0.000) 3.926 4.984 ( 3.207 -2.266 0.000) 3.926 5.248 ( -8.348 -7.580 0.000) 11.276 5.248 ( 8.348 -7.580 0.000) 11.276 5.406 ( -0.127 -1.873 0.000) 1.878 5.406 ( 0.127 -1.873 0.000) 1.878 5.448 ( -0.395 -1.351 0.000) 1.408 5.448 ( 0.395 -1.351 0.000) 1.408 5.822 ( -0.415 2.028 0.000) 2.070 5.822 ( 0.415 2.028 0.000) 2.070 5.939 ( -2.516 0.133 0.000) 2.520 5.939 ( 2.516 0.133 0.000) 2.520 21.432 ( -0.152 0.475 0.000) 0.499 21.432 ( 0.152 0.475 0.000) 0.499 21.443 ( -0.197 0.539 0.000) 0.574 21.443 ( 0.197 0.539 0.000) 0.574 21.461 ( -0.682 -0.089 0.000) 0.687 21.461 ( 0.682 -0.089 0.000) 0.687 21.487 ( -0.309 0.094 0.000) 0.323 21.487 ( 0.309 0.094 0.000) 0.323 21.512 ( -0.110 -0.394 0.000) 0.409 21.512 ( 0.110 -0.394 0.000) 0.409 21.532 ( -0.360 -0.405 0.000) 0.542 21.532 ( 0.360 -0.405 0.000) 0.542 21.599 ( -1.012 0.327 0.000) 1.063 21.599 ( 1.012 0.327 0.000) 1.063 21.647 ( -0.102 0.072 0.000) 0.124 21.647 ( 0.102 0.072 0.000) 0.124 23.729 ( -0.028 0.016 0.000) 0.033 23.729 ( 0.028 0.016 0.000) 0.033 23.737 ( -0.199 -0.153 0.000) 0.251 23.737 ( 0.199 -0.153 0.000) 0.251 23.773 ( -0.073 0.202 0.000) 0.214 23.773 ( 0.073 0.202 0.000) 0.214 23.785 ( -0.334 -0.045 0.000) 0.337 23.785 ( 0.334 -0.045 0.000) 0.337 32.052 ( -0.126 0.125 0.000) 0.177 32.052 ( 0.126 0.125 0.000) 0.177 32.072 ( -0.137 0.353 0.000) 0.379 32.072 ( 0.137 0.353 0.000) 0.379 32.074 ( -0.017 0.067 0.000) 0.069 32.074 ( 0.017 0.067 0.000) 0.069 32.097 ( -0.106 0.098 0.000) 0.145 32.097 ( 0.106 0.098 0.000) 0.145 41.628 ( -2.876 3.896 0.000) 4.843 41.628 ( 2.876 3.896 0.000) 4.843 41.947 ( -10.859 3.472 0.000) 11.401 41.947 ( 10.859 3.472 0.000) 11.401 42.337 ( -13.440 0.381 0.000) 13.445 42.337 ( 13.440 0.381 0.000) 13.445 42.576 ( -0.927 -3.757 0.000) 3.869 42.576 ( 0.927 -3.757 0.000) 3.869 42.752 ( -5.272 -0.637 0.000) 5.310 42.752 ( 5.272 -0.637 0.000) 5.310 42.988 ( -3.376 3.654 0.000) 4.975 42.988 ( 3.376 3.654 0.000) 4.975 43.122 ( -0.151 -3.898 0.000) 3.901 43.122 ( 0.151 -3.898 0.000) 3.901 43.477 ( -4.266 -3.616 0.000) 5.592 43.477 ( 4.266 -3.616 0.000) 5.592 ======================= Grid point 15 (8/24) ======================= q-point: ( 0.17 0.33 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( 7.824 15.506 0.000) 17.368 0.996 ( 19.317 10.126 0.000) 21.810 1.360 ( 4.281 -5.462 0.000) 6.940 1.423 ( 5.241 -11.530 0.000) 12.665 1.458 ( 4.305 26.217 0.000) 26.568 1.718 ( 4.916 5.848 0.000) 7.640 1.840 ( -6.807 11.876 0.000) 13.688 1.994 ( 5.171 -4.939 0.000) 7.151 2.013 ( -2.542 6.175 0.000) 6.678 2.141 ( 3.591 3.313 0.000) 4.886 2.299 ( -9.793 3.420 0.000) 10.372 2.403 ( -2.938 -1.210 0.000) 3.178 2.504 ( -3.847 -6.684 0.000) 7.712 2.566 ( -0.597 1.194 0.000) 1.335 2.593 ( -3.199 -12.359 0.000) 12.766 2.707 ( -1.651 -2.937 0.000) 3.369 2.798 ( -5.441 -1.939 0.000) 5.776 2.881 ( 9.593 4.013 0.000) 10.398 2.924 ( 0.264 -3.343 0.000) 3.353 3.123 ( 6.363 -4.646 0.000) 7.879 3.127 ( 3.600 -1.786 0.000) 4.019 3.229 ( -8.229 3.053 0.000) 8.777 3.333 ( -0.861 -6.873 0.000) 6.927 3.389 ( -6.454 -3.272 0.000) 7.236 3.576 ( 3.550 0.283 0.000) 3.561 3.591 ( 1.712 7.759 0.000) 7.946 3.612 ( 5.799 0.987 0.000) 5.882 3.745 ( 0.508 6.615 0.000) 6.634 3.809 ( -3.334 -1.076 0.000) 3.503 3.986 ( -5.058 -5.019 0.000) 7.126 4.083 ( 3.666 8.750 0.000) 9.487 4.145 ( 4.248 -1.776 0.000) 4.605 4.195 ( 2.384 -1.475 0.000) 2.804 4.229 ( -1.897 -4.317 0.000) 4.715 4.270 ( -0.645 1.647 0.000) 1.768 4.277 ( -0.725 -1.387 0.000) 1.565 4.367 ( -0.323 -4.183 0.000) 4.195 4.375 ( -1.602 3.963 0.000) 4.275 4.442 ( 5.980 -2.564 0.000) 6.506 4.551 ( 2.142 3.122 0.000) 3.787 4.563 ( 0.171 -2.312 0.000) 2.318 4.589 ( 5.928 0.964 0.000) 6.005 4.629 ( -0.400 1.815 0.000) 1.858 4.664 ( 1.825 3.985 0.000) 4.383 4.709 ( 0.231 1.720 0.000) 1.735 4.846 ( 0.718 -3.814 0.000) 3.881 4.901 ( -3.603 0.097 0.000) 3.605 4.944 ( -1.051 0.816 0.000) 1.330 4.994 ( -0.454 -2.048 0.000) 2.098 5.067 ( -1.618 -3.690 0.000) 4.030 5.106 ( -5.490 4.157 0.000) 6.887 5.401 ( -1.678 -1.717 0.000) 2.401 5.411 ( -0.836 -1.847 0.000) 2.027 5.433 ( -0.626 0.559 0.000) 0.840 5.447 ( -10.372 -8.208 0.000) 13.227 5.453 ( -1.604 -0.260 0.000) 1.625 5.809 ( 1.338 0.814 0.000) 1.566 5.824 ( 2.457 0.221 0.000) 2.466 5.882 ( 0.388 3.136 0.000) 3.160 5.979 ( -0.154 -1.361 0.000) 1.369 21.430 ( 0.424 -0.096 0.000) 0.435 21.435 ( 0.393 -0.230 0.000) 0.455 21.438 ( 0.007 0.028 0.000) 0.029 21.441 ( 0.044 -0.051 0.000) 0.068 21.461 ( 0.438 -0.009 0.000) 0.438 21.466 ( 0.008 1.103 0.000) 1.103 21.478 ( -0.178 0.617 0.000) 0.642 21.482 ( 0.535 -0.880 0.000) 1.030 21.520 ( -0.343 -0.520 0.000) 0.623 21.521 ( -0.605 0.736 0.000) 0.953 21.529 ( -0.048 -0.754 0.000) 0.756 21.537 ( -0.237 0.022 0.000) 0.238 21.578 ( 0.506 1.116 0.000) 1.226 21.619 ( 0.453 -0.761 0.000) 0.886 21.635 ( -0.353 0.449 0.000) 0.571 21.645 ( 0.151 0.149 0.000) 0.212 23.729 ( 0.003 0.004 0.000) 0.005 23.730 ( 0.045 -0.055 0.000) 0.072 23.734 ( -0.091 0.155 0.000) 0.179 23.742 ( -0.215 -0.201 0.000) 0.294 23.772 ( 0.094 0.050 0.000) 0.107 23.772 ( 0.182 0.009 0.000) 0.182 23.780 ( 0.089 0.280 0.000) 0.294 23.791 ( -0.070 -0.223 0.000) 0.233 32.052 ( 0.211 -0.067 0.000) 0.221 32.060 ( 0.224 -0.357 0.000) 0.422 32.060 ( -0.240 0.224 0.000) 0.328 32.066 ( 0.109 -0.029 0.000) 0.113 32.075 ( 0.158 0.251 0.000) 0.296 32.081 ( 0.517 0.007 0.000) 0.517 32.091 ( 0.023 0.489 0.000) 0.489 32.096 ( 0.189 0.213 0.000) 0.285 41.571 ( 5.553 3.735 0.000) 6.692 41.676 ( 1.324 10.033 0.000) 10.120 41.734 ( 5.395 -3.447 0.000) 6.402 42.068 ( 2.163 12.270 0.000) 12.459 42.160 ( -1.057 -12.116 0.000) 12.162 42.572 ( -1.159 -6.432 0.000) 6.535 42.587 ( -5.144 5.350 0.000) 7.422 42.609 ( 0.114 1.122 0.000) 1.127 42.759 ( 5.171 -9.477 0.000) 10.796 42.816 ( -4.692 -3.533 0.000) 5.874 42.887 ( 1.121 1.171 0.000) 1.622 42.958 ( -3.292 -1.712 0.000) 3.710 43.117 ( -0.876 2.312 0.000) 2.472 43.238 ( 3.252 -2.539 0.000) 4.126 43.353 ( -5.358 6.383 0.000) 8.334 43.560 ( -3.478 -3.858 0.000) 5.194 ======================= Grid point 16 (9/24) ======================= q-point: ( 0.33 0.33 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.028 ( 10.895 12.780 0.000) 16.794 1.312 ( 4.980 11.991 0.000) 12.985 1.443 ( 5.115 2.068 0.000) 5.517 1.572 ( 8.774 -10.976 0.000) 14.052 1.645 ( 15.129 11.228 0.000) 18.840 1.709 ( -6.187 11.991 0.000) 13.493 1.839 ( 5.775 0.831 0.000) 5.835 1.926 ( -4.298 11.229 0.000) 12.023 2.090 ( -8.080 5.781 0.000) 9.935 2.153 ( 8.545 -6.008 0.000) 10.445 2.153 ( -3.648 -8.523 0.000) 9.271 2.338 ( -3.597 -3.468 0.000) 4.996 2.411 ( -3.889 -13.568 0.000) 14.114 2.541 ( -3.102 2.358 0.000) 3.896 2.565 ( 1.310 -8.118 0.000) 8.224 2.677 ( -0.966 -0.592 0.000) 1.133 2.710 ( -1.912 0.812 0.000) 2.077 2.934 ( 1.099 -1.633 0.000) 1.968 2.978 ( -8.272 4.427 0.000) 9.382 3.051 ( -2.774 4.257 0.000) 5.080 3.197 ( -0.342 1.725 0.000) 1.758 3.198 ( 3.254 -3.236 0.000) 4.589 3.311 ( -1.377 -3.935 0.000) 4.169 3.328 ( 1.423 -7.487 0.000) 7.621 3.632 ( 1.967 7.178 0.000) 7.442 3.641 ( 5.352 3.471 0.000) 6.379 3.726 ( 1.304 7.649 0.000) 7.759 3.804 ( 7.867 -3.451 0.000) 8.590 3.812 ( 2.693 -1.193 0.000) 2.946 3.917 ( -0.171 -1.183 0.000) 1.195 4.115 ( -2.599 9.423 0.000) 9.775 4.160 ( -1.062 1.326 0.000) 1.699 4.194 ( -7.763 3.329 0.000) 8.447 4.250 ( 4.534 -1.173 0.000) 4.683 4.270 ( 0.145 0.569 0.000) 0.587 4.317 ( 6.462 -2.889 0.000) 7.079 4.327 ( -3.343 2.944 0.000) 4.454 4.381 ( 1.224 -5.803 0.000) 5.931 4.412 ( -3.164 -1.171 0.000) 3.374 4.549 ( -2.603 -0.124 0.000) 2.606 4.580 ( 1.169 4.523 0.000) 4.672 4.684 ( -1.741 1.451 0.000) 2.266 4.703 ( 4.029 -1.714 0.000) 4.379 4.722 ( 4.167 3.471 0.000) 5.423 4.725 ( 5.182 -5.408 0.000) 7.490 4.824 ( -3.163 3.976 0.000) 5.081 4.870 ( 1.817 -3.041 0.000) 3.543 4.912 ( -2.233 -0.973 0.000) 2.436 4.945 ( -5.897 1.719 0.000) 6.142 4.987 ( -3.459 -2.357 0.000) 4.186 5.037 ( -0.585 -4.264 0.000) 4.303 5.228 ( -9.708 -9.949 0.000) 13.901 5.372 ( -0.679 -1.224 0.000) 1.400 5.404 ( 0.012 -2.286 0.000) 2.286 5.408 ( -1.773 -0.253 0.000) 1.791 5.426 ( -0.835 -0.828 0.000) 1.176 5.842 ( 1.666 1.691 0.000) 2.373 5.883 ( 2.965 -0.100 0.000) 2.966 5.884 ( -0.210 2.963 0.000) 2.970 5.969 ( -0.990 -0.954 0.000) 1.375 21.439 ( 0.112 0.318 0.000) 0.337 21.440 ( 0.321 0.102 0.000) 0.337 21.444 ( 0.285 0.056 0.000) 0.290 21.445 ( 0.596 -0.094 0.000) 0.603 21.465 ( -0.241 0.941 0.000) 0.971 21.471 ( 0.388 0.078 0.000) 0.396 21.479 ( 0.485 0.500 0.000) 0.696 21.493 ( 0.316 -0.724 0.000) 0.790 21.504 ( -0.717 0.631 0.000) 0.955 21.510 ( -0.580 -0.449 0.000) 0.734 21.526 ( -0.228 -0.775 0.000) 0.808 21.529 ( -0.636 -0.262 0.000) 0.688 21.593 ( 0.877 0.998 0.000) 1.329 21.626 ( -0.586 0.599 0.000) 0.838 21.632 ( 0.679 -0.689 0.000) 0.967 21.647 ( -0.008 -0.159 0.000) 0.159 23.729 ( 0.021 0.025 0.000) 0.032 23.732 ( -0.096 0.103 0.000) 0.141 23.732 ( 0.094 -0.093 0.000) 0.132 23.738 ( -0.187 -0.172 0.000) 0.254 23.774 ( 0.156 0.118 0.000) 0.195 23.777 ( 0.290 -0.037 0.000) 0.292 23.780 ( -0.061 0.244 0.000) 0.251 23.789 ( -0.188 -0.158 0.000) 0.245 32.055 ( 0.080 0.096 0.000) 0.125 32.057 ( -0.091 0.316 0.000) 0.328 32.065 ( 0.240 -0.326 0.000) 0.405 32.068 ( 0.070 -0.190 0.000) 0.203 32.080 ( 0.285 0.466 0.000) 0.546 32.090 ( -0.142 0.606 0.000) 0.622 32.092 ( 0.465 -0.062 0.000) 0.469 32.100 ( 0.098 0.112 0.000) 0.149 41.696 ( 5.281 4.410 0.000) 6.880 41.711 ( 1.943 8.936 0.000) 9.145 41.849 ( 5.406 -0.866 0.000) 5.475 42.107 ( -4.475 -7.737 0.000) 8.938 42.169 ( 8.257 8.868 0.000) 12.117 42.488 ( -3.890 3.896 0.000) 5.506 42.532 ( -1.867 -4.664 0.000) 5.024 42.655 ( 3.482 0.687 0.000) 3.549 42.665 ( -9.391 -1.127 0.000) 9.458 42.842 ( -4.695 -0.173 0.000) 4.699 42.859 ( 4.305 -10.377 0.000) 11.235 42.937 ( 0.422 -3.337 0.000) 3.363 43.116 ( 0.716 3.303 0.000) 3.379 43.237 ( -5.282 6.665 0.000) 8.504 43.306 ( 3.462 -4.558 0.000) 5.723 43.474 ( -4.540 -4.795 0.000) 6.603 ======================= Grid point 17 (10/24) ======================= q-point: (-0.50 0.33 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( -8.553 12.285 0.000) 14.969 1.237 ( 8.553 12.285 0.000) 14.969 1.572 ( -6.501 8.122 0.000) 10.403 1.572 ( 6.501 8.122 0.000) 10.403 1.765 ( -8.229 -4.089 0.000) 9.189 1.765 ( 8.229 -4.089 0.000) 9.189 1.929 ( -7.764 3.783 0.000) 8.636 1.929 ( 7.764 3.783 0.000) 8.636 2.018 ( -10.119 -1.828 0.000) 10.283 2.018 ( 10.119 -1.828 0.000) 10.283 2.278 ( -2.844 -3.762 0.000) 4.716 2.278 ( 2.844 -3.762 0.000) 4.716 2.431 ( -6.024 -5.874 0.000) 8.414 2.431 ( 6.024 -5.874 0.000) 8.414 2.631 ( -3.737 -4.307 0.000) 5.702 2.631 ( 3.737 -4.307 0.000) 5.702 2.758 ( -7.577 3.796 0.000) 8.475 2.758 ( 7.577 3.796 0.000) 8.475 2.984 ( -3.706 2.337 0.000) 4.381 2.984 ( 3.706 2.337 0.000) 4.381 3.238 ( -1.527 0.731 0.000) 1.693 3.238 ( 1.527 0.731 0.000) 1.693 3.298 ( -2.205 -6.962 0.000) 7.303 3.298 ( 2.205 -6.962 0.000) 7.303 3.666 ( -1.393 7.042 0.000) 7.179 3.666 ( 1.393 7.042 0.000) 7.179 3.853 ( -2.553 1.656 0.000) 3.043 3.853 ( 2.553 1.656 0.000) 3.043 3.959 ( -8.969 2.674 0.000) 9.359 3.959 ( 8.969 2.674 0.000) 9.359 3.998 ( -9.188 1.727 0.000) 9.349 3.998 ( 9.188 1.727 0.000) 9.349 4.201 ( -4.909 3.570 0.000) 6.070 4.201 ( 4.909 3.570 0.000) 6.070 4.300 ( -0.415 1.443 0.000) 1.502 4.300 ( 0.415 1.443 0.000) 1.502 4.395 ( -0.008 -4.580 0.000) 4.580 4.395 ( 0.008 -4.580 0.000) 4.580 4.456 ( -6.235 -1.266 0.000) 6.362 4.456 ( 6.235 -1.266 0.000) 6.362 4.622 ( -3.059 3.057 0.000) 4.325 4.622 ( 3.059 3.057 0.000) 4.325 4.757 ( -1.870 -0.599 0.000) 1.964 4.757 ( 1.870 -0.599 0.000) 1.964 4.823 ( -5.276 0.778 0.000) 5.333 4.823 ( 5.276 0.778 0.000) 5.333 4.843 ( -4.076 -0.003 0.000) 4.076 4.843 ( 4.076 -0.003 0.000) 4.076 4.926 ( -3.085 -3.002 0.000) 4.304 4.926 ( 3.085 -3.002 0.000) 4.304 5.076 ( -4.746 -7.894 0.000) 9.210 5.076 ( 4.746 -7.894 0.000) 9.210 5.377 ( -1.023 -0.742 0.000) 1.264 5.377 ( 1.023 -0.742 0.000) 1.264 5.411 ( -0.597 -1.962 0.000) 2.051 5.411 ( 0.597 -1.962 0.000) 2.051 5.871 ( -1.064 2.471 0.000) 2.691 5.871 ( 1.064 2.471 0.000) 2.691 5.936 ( -2.159 -0.507 0.000) 2.218 5.936 ( 2.159 -0.507 0.000) 2.218 21.441 ( -0.099 0.390 0.000) 0.402 21.441 ( 0.099 0.390 0.000) 0.402 21.451 ( -0.261 -0.023 0.000) 0.262 21.451 ( 0.261 -0.023 0.000) 0.262 21.467 ( -0.637 0.794 0.000) 1.018 21.467 ( 0.637 0.794 0.000) 1.018 21.492 ( -0.304 0.446 0.000) 0.540 21.492 ( 0.304 0.446 0.000) 0.540 21.500 ( -0.119 -0.702 0.000) 0.712 21.500 ( 0.119 -0.702 0.000) 0.712 21.521 ( -0.109 -0.659 0.000) 0.668 21.521 ( 0.109 -0.659 0.000) 0.668 21.611 ( -0.834 0.806 0.000) 1.160 21.611 ( 0.834 0.806 0.000) 1.160 21.643 ( -0.352 -0.476 0.000) 0.592 21.643 ( 0.352 -0.476 0.000) 0.592 23.730 ( -0.057 0.057 0.000) 0.080 23.730 ( 0.057 0.057 0.000) 0.080 23.734 ( -0.141 -0.140 0.000) 0.199 23.734 ( 0.141 -0.140 0.000) 0.199 23.778 ( -0.153 0.195 0.000) 0.248 23.778 ( 0.153 0.195 0.000) 0.248 23.784 ( -0.286 -0.094 0.000) 0.301 23.784 ( 0.286 -0.094 0.000) 0.301 32.056 ( -0.014 0.265 0.000) 0.265 32.056 ( 0.014 0.265 0.000) 0.265 32.068 ( -0.084 -0.290 0.000) 0.301 32.068 ( 0.084 -0.290 0.000) 0.301 32.086 ( -0.284 0.615 0.000) 0.677 32.086 ( 0.284 0.615 0.000) 0.677 32.099 ( -0.202 -0.008 0.000) 0.202 32.099 ( 0.202 -0.008 0.000) 0.202 41.742 ( -0.472 6.804 0.000) 6.820 41.742 ( 0.472 6.804 0.000) 6.820 41.980 ( -7.195 -1.568 0.000) 7.364 41.980 ( 7.195 -1.568 0.000) 7.364 42.374 ( -9.644 3.882 0.000) 10.396 42.374 ( 9.644 3.882 0.000) 10.396 42.520 ( -1.918 -1.779 0.000) 2.616 42.520 ( 1.918 -1.779 0.000) 2.616 42.741 ( -4.778 -0.053 0.000) 4.778 42.741 ( 4.778 -0.053 0.000) 4.778 42.925 ( -1.903 -7.977 0.000) 8.201 42.925 ( 1.903 -7.977 0.000) 8.201 43.151 ( -2.925 5.453 0.000) 6.188 43.151 ( 2.925 5.453 0.000) 6.188 43.384 ( -4.148 -5.229 0.000) 6.675 43.384 ( 4.148 -5.229 0.000) 6.675 ======================= Grid point 23 (11/24) ======================= q-point: ( 0.17 -0.50 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.146 ( 5.911 -15.063 0.000) 16.182 1.146 ( 5.911 15.063 0.000) 16.182 1.197 ( 11.496 -9.366 0.000) 14.828 1.197 ( 11.496 9.366 0.000) 14.828 1.764 ( 5.152 -9.720 0.000) 11.001 1.764 ( 5.152 9.720 0.000) 11.001 2.067 ( -5.597 -8.932 0.000) 10.541 2.067 ( -5.597 8.932 0.000) 10.541 2.087 ( 0.498 -17.953 0.000) 17.960 2.087 ( 0.498 17.953 0.000) 17.960 2.367 ( -6.794 -3.050 0.000) 7.447 2.367 ( -6.794 3.050 0.000) 7.447 2.372 ( -5.454 -6.929 0.000) 8.818 2.372 ( -5.454 6.929 0.000) 8.818 2.631 ( 1.710 -4.225 0.000) 4.557 2.631 ( 1.710 4.225 0.000) 4.557 2.806 ( -1.701 -3.506 0.000) 3.897 2.806 ( -1.701 3.506 0.000) 3.897 2.999 ( 8.920 -6.708 0.000) 11.161 2.999 ( 8.920 6.708 0.000) 11.161 3.204 ( 1.525 -5.730 0.000) 5.930 3.204 ( 1.525 5.730 0.000) 5.930 3.309 ( -7.157 -4.379 0.000) 8.390 3.309 ( -7.157 4.379 0.000) 8.390 3.599 ( 5.389 -1.608 0.000) 5.624 3.599 ( 5.389 1.608 0.000) 5.624 3.738 ( -0.910 -5.826 0.000) 5.896 3.738 ( -0.910 5.826 0.000) 5.896 3.882 ( -2.282 -5.999 0.000) 6.418 3.882 ( -2.282 5.999 0.000) 6.418 4.121 ( 4.037 -1.535 0.000) 4.319 4.121 ( 4.037 1.535 0.000) 4.319 4.243 ( 2.643 -3.781 0.000) 4.613 4.243 ( 2.643 3.781 0.000) 4.613 4.275 ( -1.808 -4.552 0.000) 4.898 4.275 ( -1.808 4.552 0.000) 4.898 4.316 ( 4.810 -6.285 0.000) 7.914 4.316 ( 4.810 6.285 0.000) 7.914 4.488 ( -3.462 -4.953 0.000) 6.043 4.488 ( -3.462 4.953 0.000) 6.043 4.591 ( 3.805 -1.104 0.000) 3.962 4.591 ( 3.805 1.104 0.000) 3.962 4.686 ( -0.911 -2.870 0.000) 3.011 4.686 ( -0.911 2.870 0.000) 3.011 4.757 ( 1.205 -4.690 0.000) 4.842 4.757 ( 1.205 4.690 0.000) 4.842 4.934 ( -0.850 -2.927 0.000) 3.048 4.934 ( -0.850 2.927 0.000) 3.048 4.990 ( -1.625 -3.428 0.000) 3.794 4.990 ( -1.625 3.428 0.000) 3.794 5.255 ( -8.033 -8.878 0.000) 11.973 5.255 ( -8.033 8.878 0.000) 11.973 5.394 ( -2.147 -0.268 0.000) 2.164 5.394 ( -2.147 0.268 0.000) 2.164 5.445 ( -1.400 -0.528 0.000) 1.496 5.445 ( -1.400 0.528 0.000) 1.496 5.822 ( 2.036 -0.385 0.000) 2.072 5.822 ( 2.036 0.385 0.000) 2.072 5.940 ( 0.183 -2.451 0.000) 2.458 5.940 ( 0.183 2.451 0.000) 2.458 21.431 ( 0.451 -0.147 0.000) 0.474 21.431 ( 0.451 0.147 0.000) 0.474 21.439 ( 0.137 -0.117 0.000) 0.181 21.439 ( 0.137 0.117 0.000) 0.181 21.467 ( 0.415 -0.562 0.000) 0.698 21.467 ( 0.415 0.562 0.000) 0.698 21.484 ( -0.143 -0.295 0.000) 0.328 21.484 ( -0.143 0.295 0.000) 0.328 21.515 ( -0.149 -0.274 0.000) 0.312 21.515 ( -0.149 0.274 0.000) 0.312 21.533 ( -0.396 -0.419 0.000) 0.577 21.533 ( -0.396 0.419 0.000) 0.577 21.601 ( 0.452 -1.037 0.000) 1.132 21.601 ( 0.452 1.037 0.000) 1.132 21.644 ( -0.144 -0.281 0.000) 0.315 21.644 ( -0.144 0.281 0.000) 0.315 23.730 ( 0.021 -0.032 0.000) 0.038 23.730 ( 0.021 0.032 0.000) 0.038 23.738 ( -0.146 -0.208 0.000) 0.254 23.738 ( -0.146 0.208 0.000) 0.254 23.772 ( 0.142 -0.017 0.000) 0.143 23.772 ( 0.142 0.017 0.000) 0.143 23.786 ( 0.004 -0.295 0.000) 0.295 23.786 ( 0.004 0.295 0.000) 0.295 32.053 ( 0.248 -0.212 0.000) 0.326 32.053 ( 0.248 0.212 0.000) 0.326 32.064 ( -0.066 -0.165 0.000) 0.178 32.064 ( -0.066 0.165 0.000) 0.178 32.080 ( 0.355 -0.160 0.000) 0.389 32.080 ( 0.355 0.160 0.000) 0.389 32.098 ( 0.112 -0.105 0.000) 0.153 32.098 ( 0.112 0.105 0.000) 0.153 41.654 ( 5.800 -4.168 0.000) 7.142 41.654 ( 5.800 4.168 0.000) 7.142 41.907 ( 0.439 -12.165 0.000) 12.173 41.907 ( 0.439 12.165 0.000) 12.173 42.343 ( 0.875 -13.748 0.000) 13.776 42.343 ( 0.875 13.748 0.000) 13.776 42.649 ( 1.751 -2.756 0.000) 3.265 42.649 ( 1.751 2.756 0.000) 3.265 42.711 ( -4.346 -6.227 0.000) 7.594 42.711 ( -4.346 6.227 0.000) 7.594 42.917 ( -1.403 -1.756 0.000) 2.248 42.917 ( -1.403 1.756 0.000) 2.248 43.179 ( 0.676 -3.173 0.000) 3.244 43.179 ( 0.676 3.173 0.000) 3.244 43.469 ( -4.297 -4.997 0.000) 6.590 43.469 ( -4.297 4.997 0.000) 6.590 ======================= Grid point 25 (12/24) ======================= q-point: ( 0.33 -0.50 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.311 ( 9.586 -13.932 0.000) 16.911 1.311 ( 9.586 13.932 0.000) 16.911 1.437 ( 9.521 -2.475 0.000) 9.838 1.437 ( 9.521 2.475 0.000) 9.838 1.852 ( 0.691 -4.913 0.000) 4.962 1.852 ( 0.691 4.913 0.000) 4.962 1.952 ( -5.661 -11.047 0.000) 12.413 1.952 ( -5.661 11.047 0.000) 12.413 2.085 ( 0.343 -13.565 0.000) 13.570 2.085 ( 0.343 13.565 0.000) 13.570 2.220 ( -6.190 -6.635 0.000) 9.074 2.220 ( -6.190 6.635 0.000) 9.074 2.327 ( 3.750 -14.295 0.000) 14.778 2.327 ( 3.750 14.295 0.000) 14.778 2.619 ( -3.523 -4.205 0.000) 5.485 2.619 ( -3.523 4.205 0.000) 5.485 2.794 ( 1.336 -7.051 0.000) 7.177 2.794 ( 1.336 7.051 0.000) 7.177 3.092 ( -6.956 -4.257 0.000) 8.156 3.092 ( -6.956 4.257 0.000) 8.156 3.207 ( 2.101 -1.117 0.000) 2.380 3.207 ( 2.101 1.117 0.000) 2.380 3.234 ( 1.128 -3.830 0.000) 3.993 3.234 ( 1.128 3.830 0.000) 3.993 3.717 ( 7.700 -4.010 0.000) 8.681 3.717 ( 7.700 4.010 0.000) 8.681 3.756 ( 2.246 -4.559 0.000) 5.083 3.756 ( 2.246 4.559 0.000) 5.083 3.869 ( 1.120 -5.156 0.000) 5.276 3.869 ( 1.120 5.156 0.000) 5.276 4.207 ( 4.277 -3.489 0.000) 5.520 4.207 ( 4.277 3.489 0.000) 5.520 4.232 ( -4.283 -1.524 0.000) 4.546 4.232 ( -4.283 1.524 0.000) 4.546 4.294 ( 3.406 -3.183 0.000) 4.661 4.294 ( 3.406 3.183 0.000) 4.661 4.365 ( -5.509 -4.003 0.000) 6.809 4.365 ( -5.509 4.003 0.000) 6.809 4.418 ( 0.885 -9.377 0.000) 9.418 4.418 ( 0.885 9.377 0.000) 9.418 4.651 ( 1.930 -2.841 0.000) 3.435 4.651 ( 1.930 2.841 0.000) 3.435 4.675 ( -0.048 -1.358 0.000) 1.358 4.675 ( -0.048 1.358 0.000) 1.358 4.797 ( 2.671 -3.807 0.000) 4.650 4.797 ( 2.671 3.807 0.000) 4.650 4.910 ( -1.410 -3.357 0.000) 3.641 4.910 ( -1.410 3.357 0.000) 3.641 4.951 ( -1.826 -3.784 0.000) 4.201 4.951 ( -1.826 3.784 0.000) 4.201 5.055 ( -9.430 -6.726 0.000) 11.582 5.055 ( -9.430 6.726 0.000) 11.582 5.369 ( -0.308 -0.896 0.000) 0.947 5.369 ( -0.308 0.896 0.000) 0.947 5.410 ( -1.747 -0.513 0.000) 1.821 5.410 ( -1.747 0.513 0.000) 1.821 5.871 ( 2.453 -1.035 0.000) 2.663 5.871 ( 2.453 1.035 0.000) 2.663 5.937 ( -0.563 -2.116 0.000) 2.190 5.937 ( -0.563 2.116 0.000) 2.190 21.442 ( 0.537 -0.106 0.000) 0.547 21.442 ( 0.537 0.106 0.000) 0.547 21.443 ( 0.279 -0.125 0.000) 0.306 21.443 ( 0.279 0.125 0.000) 0.306 21.478 ( 0.555 -0.601 0.000) 0.818 21.478 ( 0.555 0.601 0.000) 0.818 21.482 ( -0.019 -0.487 0.000) 0.487 21.482 ( -0.019 0.487 0.000) 0.487 21.510 ( -0.315 -0.585 0.000) 0.665 21.510 ( -0.315 0.585 0.000) 0.665 21.519 ( -0.896 -0.664 0.000) 1.115 21.519 ( -0.896 0.664 0.000) 1.115 21.614 ( 0.773 -1.013 0.000) 1.274 21.614 ( 0.773 1.013 0.000) 1.274 21.639 ( -0.343 -0.578 0.000) 0.672 21.639 ( -0.343 0.578 0.000) 0.672 23.730 ( 0.053 -0.062 0.000) 0.081 23.730 ( 0.053 0.062 0.000) 0.081 23.734 ( -0.150 -0.148 0.000) 0.211 23.734 ( -0.150 0.148 0.000) 0.211 23.776 ( 0.229 -0.075 0.000) 0.241 23.776 ( 0.229 0.075 0.000) 0.241 23.785 ( -0.114 -0.213 0.000) 0.242 23.785 ( -0.114 0.213 0.000) 0.242 32.059 ( 0.219 -0.255 0.000) 0.337 32.059 ( 0.219 0.255 0.000) 0.337 32.063 ( -0.041 -0.303 0.000) 0.305 32.063 ( -0.041 0.303 0.000) 0.305 32.088 ( 0.427 -0.302 0.000) 0.523 32.088 ( 0.427 0.302 0.000) 0.523 32.099 ( -0.029 -0.215 0.000) 0.217 32.099 ( -0.029 0.215 0.000) 0.217 41.789 ( 6.396 -4.241 0.000) 7.674 41.789 ( 6.396 4.241 0.000) 7.674 41.913 ( -0.147 -10.275 0.000) 10.276 41.913 ( -0.147 10.275 0.000) 10.276 42.379 ( 2.955 -10.143 0.000) 10.564 42.379 ( 2.955 10.143 0.000) 10.564 42.598 ( -6.267 -5.278 0.000) 8.194 42.598 ( -6.267 5.278 0.000) 8.194 42.702 ( 3.289 -4.484 0.000) 5.561 42.702 ( 3.289 4.484 0.000) 5.561 42.863 ( -3.646 -2.591 0.000) 4.472 42.863 ( -3.646 2.591 0.000) 4.472 43.207 ( 2.186 -4.896 0.000) 5.362 43.207 ( 2.186 4.896 0.000) 5.362 43.366 ( -5.233 -5.797 0.000) 7.810 43.366 ( -5.233 5.797 0.000) 7.810 ======================= Grid point 27 (13/24) ======================= q-point: (-0.50 -0.50 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.490 ( -5.480 -11.096 0.000) 12.375 1.490 ( 5.480 -11.096 0.000) 12.375 1.490 ( -5.480 11.096 0.000) 12.375 1.490 ( 5.480 11.096 0.000) 12.375 1.848 ( -3.005 -7.120 0.000) 7.728 1.848 ( 3.005 -7.120 0.000) 7.728 1.848 ( -3.005 7.120 0.000) 7.728 1.848 ( 3.005 7.120 0.000) 7.728 2.129 ( -3.090 -8.298 0.000) 8.855 2.129 ( 3.090 -8.298 0.000) 8.855 2.129 ( -3.090 8.298 0.000) 8.855 2.129 ( 3.090 8.298 0.000) 8.855 2.487 ( -8.907 -7.969 0.000) 11.952 2.487 ( 8.907 -7.969 0.000) 11.952 2.487 ( -8.907 7.969 0.000) 11.952 2.487 ( 8.907 7.969 0.000) 11.952 2.893 ( -8.595 -8.244 0.000) 11.909 2.893 ( 8.595 -8.244 0.000) 11.909 2.893 ( -8.595 8.244 0.000) 11.909 2.893 ( 8.595 8.244 0.000) 11.909 3.244 ( -0.376 -1.411 0.000) 1.460 3.244 ( 0.376 -1.411 0.000) 1.460 3.244 ( -0.376 1.411 0.000) 1.460 3.244 ( 0.376 1.411 0.000) 1.460 3.800 ( -1.124 -5.418 0.000) 5.534 3.800 ( 1.124 -5.418 0.000) 5.534 3.800 ( -1.124 5.418 0.000) 5.534 3.800 ( 1.124 5.418 0.000) 5.534 4.023 ( -13.297 -1.411 0.000) 13.371 4.023 ( -13.297 1.411 0.000) 13.371 4.023 ( 13.297 -1.411 0.000) 13.371 4.023 ( 13.297 1.411 0.000) 13.371 4.285 ( -3.059 -4.612 0.000) 5.535 4.285 ( 3.059 -4.612 0.000) 5.535 4.285 ( -3.059 4.612 0.000) 5.535 4.285 ( 3.059 4.612 0.000) 5.535 4.381 ( -4.130 -5.583 0.000) 6.944 4.381 ( 4.130 -5.583 0.000) 6.944 4.381 ( -4.130 5.583 0.000) 6.944 4.381 ( 4.130 5.583 0.000) 6.944 4.674 ( -0.383 -2.946 0.000) 2.971 4.674 ( 0.383 -2.946 0.000) 2.970 4.674 ( -0.383 2.946 0.000) 2.971 4.674 ( 0.383 2.946 0.000) 2.971 4.864 ( -3.503 -2.206 0.000) 4.140 4.864 ( 3.503 -2.206 0.000) 4.140 4.864 ( -3.503 2.206 0.000) 4.140 4.864 ( 3.503 2.206 0.000) 4.140 4.936 ( -1.360 -5.892 0.000) 6.047 4.936 ( 1.360 -5.892 0.000) 6.047 4.936 ( -1.360 5.892 0.000) 6.047 4.936 ( 1.360 5.892 0.000) 6.047 5.379 ( -1.171 -0.960 0.000) 1.514 5.379 ( 1.171 -0.960 0.000) 1.514 5.379 ( -1.171 0.960 0.000) 1.514 5.379 ( 1.171 0.960 0.000) 1.514 5.915 ( -1.664 -1.644 0.000) 2.339 5.915 ( 1.664 -1.644 0.000) 2.339 5.915 ( -1.664 1.644 0.000) 2.339 5.915 ( 1.664 1.644 0.000) 2.339 21.448 ( -0.051 -0.234 0.000) 0.240 21.448 ( 0.051 -0.234 0.000) 0.240 21.448 ( -0.051 0.234 0.000) 0.240 21.448 ( 0.051 0.234 0.000) 0.240 21.484 ( -0.065 -0.826 0.000) 0.829 21.484 ( 0.065 -0.826 0.000) 0.829 21.484 ( -0.065 0.826 0.000) 0.829 21.484 ( 0.065 0.826 0.000) 0.829 21.505 ( -0.144 -0.805 0.000) 0.818 21.505 ( 0.144 -0.805 0.000) 0.818 21.505 ( -0.144 0.805 0.000) 0.818 21.505 ( 0.144 0.805 0.000) 0.818 21.629 ( -0.611 -0.857 0.000) 1.052 21.629 ( 0.611 -0.857 0.000) 1.052 21.629 ( -0.611 0.857 0.000) 1.052 21.629 ( 0.611 0.857 0.000) 1.052 23.732 ( -0.099 -0.102 0.000) 0.143 23.732 ( 0.099 -0.102 0.000) 0.143 23.732 ( -0.099 0.102 0.000) 0.143 23.732 ( 0.099 0.102 0.000) 0.143 23.781 ( -0.220 -0.144 0.000) 0.263 23.781 ( 0.220 -0.144 0.000) 0.263 23.781 ( -0.220 0.144 0.000) 0.263 23.781 ( 0.220 0.144 0.000) 0.263 32.062 ( -0.096 -0.321 0.000) 0.336 32.062 ( 0.096 -0.321 0.000) 0.336 32.062 ( -0.096 0.321 0.000) 0.336 32.062 ( 0.096 0.321 0.000) 0.336 32.096 ( -0.286 -0.315 0.000) 0.426 32.096 ( 0.286 -0.315 0.000) 0.426 32.096 ( -0.286 0.315 0.000) 0.426 32.096 ( 0.286 0.315 0.000) 0.426 41.886 ( -2.829 -6.652 0.000) 7.228 41.886 ( 2.829 -6.652 0.000) 7.228 41.886 ( -2.829 6.652 0.000) 7.228 41.886 ( 2.829 6.652 0.000) 7.228 42.470 ( -5.747 -3.937 0.000) 6.966 42.470 ( 5.747 -3.937 0.000) 6.966 42.470 ( -5.747 3.937 0.000) 6.966 42.470 ( 5.747 3.937 0.000) 6.966 42.780 ( -4.184 -4.686 0.000) 6.282 42.780 ( 4.184 -4.686 0.000) 6.282 42.780 ( -4.184 4.686 0.000) 6.282 42.780 ( 4.184 4.686 0.000) 6.282 43.270 ( -3.916 -5.783 0.000) 6.984 43.270 ( 3.916 -5.783 0.000) 6.984 43.270 ( -3.916 5.783 0.000) 6.984 43.270 ( 3.916 5.783 0.000) 6.984 ======================= Grid point 57 (14/24) ======================= q-point: ( 0.17 0.17 0.17) 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.818 ( 11.462 11.462 11.462) 19.852 0.818 ( 11.462 11.462 11.462) 19.852 1.024 ( 16.145 16.145 16.145) 27.963 1.423 ( 0.502 0.502 0.502) 0.869 1.598 ( -0.314 -0.314 -0.314) 0.545 1.598 ( -0.314 -0.314 -0.314) 0.545 1.769 ( 3.030 3.030 3.030) 5.249 1.935 ( 5.419 5.419 5.419) 9.386 1.935 ( 5.419 5.419 5.419) 9.386 2.268 ( -2.284 -2.284 -2.284) 3.957 2.268 ( -2.284 -2.284 -2.284) 3.957 2.324 ( -3.024 -3.024 -3.024) 5.239 2.411 ( -3.990 -3.990 -3.990) 6.911 2.702 ( -4.810 -4.810 -4.810) 8.331 2.702 ( -4.810 -4.810 -4.810) 8.331 2.734 ( -0.596 -0.596 -0.596) 1.032 2.856 ( 3.694 3.694 3.694) 6.398 2.856 ( 3.694 3.694 3.694) 6.398 2.860 ( -1.403 -1.403 -1.403) 2.430 3.208 ( 1.347 1.347 1.347) 2.333 3.208 ( 1.347 1.347 1.347) 2.333 3.222 ( -2.863 -2.863 -2.863) 4.958 3.443 ( -1.737 -1.737 -1.737) 3.009 3.443 ( -1.737 -1.737 -1.737) 3.009 3.501 ( 0.275 0.275 0.275) 0.476 3.589 ( 0.827 0.827 0.827) 1.433 3.589 ( 0.827 0.827 0.827) 1.433 3.637 ( 2.794 2.794 2.794) 4.839 3.835 ( -0.643 -0.643 -0.643) 1.114 3.835 ( -0.643 -0.643 -0.643) 1.114 4.115 ( -1.759 -1.759 -1.759) 3.047 4.115 ( -1.759 -1.759 -1.759) 3.047 4.182 ( 1.347 1.347 1.347) 2.333 4.273 ( -0.815 -0.815 -0.815) 1.411 4.273 ( -0.815 -0.815 -0.815) 1.411 4.401 ( 0.437 0.437 0.437) 0.757 4.406 ( 1.030 1.030 1.030) 1.784 4.406 ( 1.030 1.030 1.030) 1.784 4.481 ( 1.112 1.112 1.112) 1.926 4.481 ( 1.112 1.112 1.112) 1.926 4.556 ( 0.991 0.991 0.991) 1.717 4.556 ( 0.991 0.991 0.991) 1.717 4.644 ( 2.261 2.261 2.261) 3.917 4.646 ( 2.482 2.482 2.482) 4.300 4.646 ( 2.482 2.482 2.482) 4.300 4.871 ( -2.168 -2.168 -2.168) 3.755 4.923 ( -0.873 -0.873 -0.873) 1.512 4.923 ( -0.873 -0.873 -0.873) 1.512 4.997 ( -1.160 -1.160 -1.160) 2.008 5.093 ( -2.169 -2.169 -2.169) 3.757 5.093 ( -2.169 -2.169 -2.169) 3.757 5.408 ( -1.571 -1.571 -1.571) 2.721 5.430 ( -1.314 -1.314 -1.314) 2.276 5.430 ( -1.314 -1.314 -1.314) 2.276 5.438 ( -0.887 -0.887 -0.887) 1.537 5.522 ( -6.677 -6.677 -6.677) 11.565 5.823 ( 1.212 1.212 1.212) 2.100 5.827 ( 1.363 1.363 1.363) 2.362 5.827 ( 1.363 1.363 1.363) 2.362 5.995 ( -0.321 -0.321 -0.321) 0.555 21.436 ( 0.078 0.078 0.078) 0.135 21.436 ( 0.078 0.078 0.078) 0.135 21.442 ( -0.030 -0.030 -0.030) 0.052 21.446 ( 0.229 0.229 0.229) 0.396 21.446 ( 0.229 0.229 0.229) 0.396 21.467 ( 0.132 0.132 0.132) 0.229 21.467 ( 0.132 0.132 0.132) 0.229 21.508 ( 0.057 0.057 0.057) 0.098 21.508 ( 0.057 0.057 0.057) 0.098 21.519 ( -0.207 -0.207 -0.207) 0.359 21.539 ( -0.057 -0.057 -0.057) 0.099 21.539 ( -0.057 -0.057 -0.057) 0.099 21.556 ( 0.355 0.355 0.355) 0.615 21.625 ( -0.180 -0.180 -0.180) 0.311 21.637 ( 0.109 0.109 0.109) 0.189 21.637 ( 0.109 0.109 0.109) 0.189 23.729 ( -0.003 -0.003 -0.003) 0.006 23.732 ( 0.003 0.003 0.003) 0.005 23.732 ( 0.003 0.003 0.003) 0.005 23.743 ( -0.185 -0.185 -0.185) 0.321 23.773 ( 0.093 0.093 0.093) 0.160 23.773 ( 0.093 0.093 0.093) 0.160 23.776 ( 0.123 0.123 0.123) 0.213 23.794 ( -0.099 -0.099 -0.099) 0.171 32.056 ( -0.072 -0.072 -0.072) 0.125 32.058 ( 0.036 0.036 0.036) 0.062 32.058 ( 0.036 0.036 0.036) 0.062 32.072 ( 0.093 0.093 0.093) 0.162 32.078 ( 0.184 0.184 0.184) 0.318 32.078 ( 0.184 0.184 0.184) 0.318 32.080 ( 0.256 0.256 0.256) 0.443 32.094 ( 0.249 0.249 0.249) 0.431 41.550 ( 3.782 3.782 3.782) 6.550 41.550 ( 3.782 3.782 3.782) 6.550 41.860 ( 3.160 3.160 3.160) 5.474 41.860 ( 3.160 3.160 3.160) 5.474 42.403 ( -3.139 -3.139 -3.139) 5.438 42.403 ( -3.139 -3.139 -3.139) 5.438 42.608 ( 1.173 1.173 1.173) 2.032 42.650 ( -0.407 -0.407 -0.407) 0.704 42.843 ( -2.491 -2.491 -2.491) 4.314 42.843 ( -2.491 -2.491 -2.491) 4.314 42.955 ( -0.635 -0.635 -0.635) 1.100 42.955 ( -0.635 -0.635 -0.635) 1.100 43.178 ( 0.118 0.118 0.118) 0.205 43.210 ( -0.184 -0.184 -0.184) 0.318 43.210 ( -0.184 -0.184 -0.184) 0.318 43.595 ( -2.710 -2.710 -2.710) 4.694 ======================= Grid point 58 (15/24) ======================= q-point: ( 0.33 0.17 0.17) 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.981 ( 9.255 10.022 8.972) 16.327 1.057 ( 8.734 8.376 12.281) 17.241 1.402 ( -2.503 3.845 3.012) 5.488 1.467 ( 3.241 6.509 1.887) 7.512 1.547 ( 15.185 4.839 4.458) 16.549 1.742 ( 10.389 -6.053 -2.562) 12.294 1.768 ( 0.531 5.817 5.556) 8.061 1.985 ( -0.122 -4.177 1.514) 4.444 2.067 ( -5.806 3.467 7.690) 10.241 2.122 ( 5.104 -1.111 -7.116) 8.827 2.303 ( -2.035 -4.987 -5.028) 7.369 2.341 ( 1.973 3.509 -6.567) 7.702 2.432 ( 8.235 -6.482 1.573) 10.598 2.511 ( -11.834 -6.212 -6.217) 14.740 2.581 ( -6.999 -1.306 -6.661) 9.750 2.707 ( -1.245 -2.263 -2.047) 3.295 2.801 ( -3.481 -1.204 -1.450) 3.959 2.898 ( 0.699 3.681 6.351) 7.374 2.948 ( -2.311 2.284 3.472) 4.755 3.085 ( -2.266 0.611 5.962) 6.407 3.189 ( -2.133 1.682 3.890) 4.745 3.273 ( 2.422 3.432 -4.169) 5.919 3.370 ( -3.348 2.140 1.147) 4.136 3.443 ( -1.103 3.366 -3.287) 4.832 3.539 ( 4.580 -2.705 3.534) 6.386 3.578 ( 0.042 0.146 0.676) 0.692 3.643 ( 3.064 1.905 2.609) 4.452 3.737 ( 3.683 0.416 -1.253) 3.913 3.817 ( 0.713 -1.975 -2.429) 3.211 3.896 ( 3.286 -0.447 -1.850) 3.797 4.083 ( 0.490 -2.311 -0.482) 2.411 4.098 ( -1.082 -4.664 -2.346) 5.332 4.175 ( -1.992 0.773 3.960) 4.500 4.245 ( 0.766 2.647 0.180) 2.761 4.280 ( -8.082 2.251 1.952) 8.614 4.326 ( 3.430 1.104 -0.004) 3.603 4.408 ( 0.311 0.555 2.942) 3.010 4.449 ( 1.917 2.684 -0.930) 3.427 4.477 ( -2.710 4.688 4.444) 7.005 4.523 ( 0.971 -2.149 0.841) 2.504 4.549 ( 0.160 -0.129 -1.193) 1.211 4.576 ( -0.772 -0.686 4.421) 4.540 4.665 ( 2.211 3.184 0.273) 3.886 4.692 ( 1.147 3.574 -0.514) 3.789 4.737 ( 3.702 0.836 0.830) 3.885 4.822 ( -2.023 -2.447 -1.225) 3.404 4.890 ( -1.213 -1.051 -2.333) 2.832 4.923 ( 0.571 -1.798 -1.331) 2.308 4.964 ( -2.186 -2.644 -0.436) 3.458 5.037 ( -3.232 -2.728 -1.446) 4.469 5.075 ( 1.836 -2.579 -4.225) 5.279 5.327 ( -6.976 -8.380 -8.422) 13.777 5.390 ( -1.486 -1.759 -1.075) 2.542 5.397 ( -1.832 -0.891 -2.283) 3.060 5.428 ( -0.209 -1.877 -1.828) 2.629 5.440 ( -0.808 -0.992 -1.050) 1.655 5.836 ( 0.604 1.930 1.902) 2.776 5.842 ( 0.504 1.878 1.889) 2.711 5.888 ( 3.081 0.526 0.632) 3.189 5.980 ( -1.179 -0.009 0.005) 1.179 21.434 ( 0.001 0.355 0.338) 0.490 21.440 ( -0.137 0.305 0.337) 0.475 21.442 ( 0.153 0.333 0.121) 0.386 21.445 ( 0.201 0.473 0.182) 0.545 21.458 ( 0.263 -0.173 0.294) 0.430 21.471 ( 0.708 0.348 0.123) 0.798 21.475 ( 0.281 -0.132 0.123) 0.334 21.490 ( -0.821 0.627 0.384) 1.102 21.516 ( -0.267 -0.355 -0.116) 0.458 21.520 ( 0.450 -0.308 -0.055) 0.548 21.529 ( -0.635 0.040 -0.045) 0.638 21.537 ( -0.182 -0.107 -0.166) 0.269 21.575 ( 1.162 -0.055 0.010) 1.163 21.617 ( -0.684 -0.089 0.055) 0.692 21.638 ( 0.259 0.026 -0.312) 0.406 21.643 ( 0.188 -0.170 -0.148) 0.294 23.729 ( 0.007 0.003 0.004) 0.009 23.731 ( -0.055 0.018 0.026) 0.064 23.733 ( 0.117 -0.059 -0.062) 0.146 23.740 ( -0.164 -0.178 -0.168) 0.295 23.774 ( 0.046 0.110 0.155) 0.195 23.775 ( 0.030 0.220 0.048) 0.227 23.780 ( 0.251 -0.009 0.092) 0.267 23.790 ( -0.209 -0.072 -0.062) 0.230 32.054 ( -0.062 0.166 0.190) 0.260 32.057 ( -0.096 -0.016 0.207) 0.229 32.064 ( 0.339 0.264 -0.103) 0.442 32.075 ( 0.125 0.069 0.121) 0.187 32.076 ( -0.156 0.642 0.024) 0.661 32.079 ( -0.018 -0.149 0.546) 0.566 32.092 ( 0.512 0.030 0.020) 0.513 32.099 ( 0.169 0.200 0.206) 0.334 41.620 ( 3.674 4.638 5.178) 7.863 41.674 ( 5.870 1.869 3.622) 7.146 41.835 ( 0.148 6.683 3.974) 7.777 42.059 ( 10.178 -0.178 0.196) 10.181 42.200 ( -9.056 2.833 1.245) 9.570 42.466 ( 2.598 -5.929 -2.702) 7.015 42.599 ( -3.724 0.441 -1.133) 3.917 42.650 ( 0.229 1.108 0.556) 1.261 42.699 ( -6.509 -3.477 2.320) 7.735 42.799 ( -3.004 -1.750 -5.191) 6.248 42.924 ( 0.522 2.267 -0.165) 2.333 42.990 ( -0.335 -0.280 -3.787) 3.812 43.115 ( -1.205 1.850 -0.111) 2.210 43.174 ( -1.644 -5.034 3.615) 6.412 43.324 ( 5.595 -2.716 -5.252) 8.141 43.524 ( -4.104 -3.255 -3.296) 6.188 ======================= Grid point 59 (16/24) ======================= q-point: (-0.50 0.17 0.17) 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.143 ( -3.624 3.761 8.294) 9.802 1.143 ( 3.624 3.761 8.294) 9.802 1.363 ( -3.269 10.904 4.941) 12.409 1.363 ( 3.269 10.904 4.941) 12.409 1.804 ( -5.732 2.495 2.768) 6.837 1.804 ( 5.732 2.495 2.768) 6.837 1.941 ( -3.866 -5.473 -0.092) 6.701 1.941 ( 3.866 -5.473 -0.092) 6.701 2.133 ( -15.926 -0.574 2.207) 16.088 2.133 ( 15.926 -0.574 2.207) 16.088 2.239 ( -3.356 -6.033 -7.993) 10.562 2.239 ( 3.356 -6.033 -7.993) 10.562 2.441 ( -5.158 0.693 -9.221) 10.589 2.441 ( 5.158 0.693 -9.221) 10.589 2.639 ( -8.201 0.238 1.814) 8.403 2.639 ( 8.201 0.238 1.814) 8.403 2.772 ( -3.219 -2.939 -1.692) 4.676 2.772 ( 3.219 -2.939 -1.692) 4.676 3.017 ( -5.295 2.856 10.102) 11.758 3.017 ( 5.295 2.856 10.102) 11.758 3.239 ( -4.928 3.255 2.212) 6.306 3.239 ( 4.928 3.255 2.212) 6.306 3.386 ( -3.935 4.683 -3.707) 7.153 3.386 ( 3.935 4.683 -3.707) 7.153 3.583 ( -0.640 -1.768 2.399) 3.048 3.583 ( 0.640 -1.768 2.399) 3.048 3.729 ( -3.889 0.531 -0.967) 4.042 3.729 ( 3.889 0.531 -0.967) 4.042 3.886 ( -4.741 0.180 -2.206) 5.232 3.886 ( 4.741 0.180 -2.206) 5.232 4.113 ( -4.422 -0.590 -1.643) 4.755 4.113 ( 4.422 -0.590 -1.643) 4.755 4.137 ( -3.135 -2.784 5.322) 6.776 4.137 ( 3.135 -2.784 5.322) 6.776 4.332 ( -6.150 1.111 4.525) 7.715 4.332 ( 6.150 1.111 4.525) 7.715 4.403 ( -3.513 4.469 0.584) 5.715 4.403 ( 3.513 4.469 0.584) 5.715 4.509 ( -2.470 2.270 -3.856) 5.111 4.509 ( 2.470 2.270 -3.856) 5.111 4.559 ( -1.642 -2.533 3.603) 4.701 4.559 ( 1.642 -2.533 3.603) 4.701 4.695 ( -0.519 1.615 -0.607) 1.802 4.695 ( 0.519 1.615 -0.607) 1.802 4.787 ( -1.934 2.014 0.046) 2.793 4.787 ( 1.934 2.014 0.046) 2.793 4.905 ( -2.831 -3.087 -0.880) 4.280 4.905 ( 2.831 -3.087 -0.880) 4.280 4.966 ( -3.258 -2.195 -1.596) 4.240 4.966 ( 3.258 -2.195 -1.596) 4.240 5.175 ( -6.959 -6.637 -6.799) 11.777 5.175 ( 6.959 -6.637 -6.799) 11.777 5.376 ( -0.201 -1.401 -1.981) 2.435 5.376 ( 0.201 -1.401 -1.981) 2.435 5.431 ( -0.324 -1.414 -1.554) 2.126 5.431 ( 0.324 -1.414 -1.554) 2.126 5.845 ( -0.172 1.983 2.005) 2.825 5.845 ( 0.172 1.983 2.005) 2.825 5.944 ( -2.306 0.312 0.371) 2.357 5.944 ( 2.306 0.312 0.371) 2.357 21.436 ( -0.165 0.428 0.392) 0.604 21.436 ( 0.165 0.428 0.392) 0.604 21.445 ( -0.161 0.620 0.213) 0.675 21.445 ( 0.161 0.620 0.213) 0.675 21.466 ( -0.692 -0.039 0.470) 0.837 21.466 ( 0.692 -0.039 0.470) 0.837 21.485 ( -0.278 0.154 -0.074) 0.326 21.485 ( 0.278 0.154 -0.074) 0.326 21.513 ( -0.330 -0.162 0.052) 0.372 21.513 ( 0.330 -0.162 0.052) 0.372 21.532 ( -0.399 -0.235 -0.157) 0.489 21.532 ( 0.399 -0.235 -0.157) 0.489 21.598 ( -1.077 -0.054 0.053) 1.080 21.598 ( 1.077 -0.054 0.053) 1.080 21.643 ( -0.191 -0.136 -0.369) 0.437 21.643 ( 0.191 -0.136 -0.369) 0.437 23.730 ( -0.034 0.010 0.016) 0.039 23.730 ( 0.034 0.010 0.016) 0.039 23.736 ( -0.162 -0.123 -0.114) 0.233 23.736 ( 0.162 -0.123 -0.114) 0.233 23.775 ( -0.033 0.176 0.109) 0.210 23.775 ( 0.033 0.176 0.109) 0.210 23.785 ( -0.282 -0.045 0.006) 0.286 23.785 ( 0.282 -0.045 0.006) 0.286 32.054 ( -0.120 0.130 0.246) 0.303 32.054 ( 0.120 0.130 0.246) 0.303 32.071 ( -0.284 0.557 -0.042) 0.627 32.071 ( 0.284 0.557 -0.042) 0.627 32.078 ( -0.130 -0.141 0.333) 0.384 32.078 ( 0.130 -0.141 0.333) 0.384 32.099 ( -0.162 0.104 0.120) 0.227 32.099 ( 0.162 0.104 0.120) 0.227 41.692 ( -2.859 3.720 5.682) 7.369 41.692 ( 2.859 3.720 5.682) 7.369 41.956 ( -9.990 3.904 0.721) 10.750 41.956 ( 9.990 3.904 0.721) 10.750 42.346 ( -12.697 0.360 0.890) 12.733 42.346 ( 12.697 0.360 0.890) 12.733 42.583 ( -3.169 -4.158 0.458) 5.248 42.583 ( 3.169 -4.158 0.458) 5.248 42.726 ( -3.712 0.345 -2.132) 4.295 42.726 ( 3.712 0.345 -2.132) 4.295 42.953 ( -2.083 2.067 -3.136) 4.295 42.953 ( 2.083 2.067 -3.136) 4.295 43.136 ( -1.973 -3.254 1.196) 3.989 43.136 ( 1.973 -3.254 1.196) 3.989 43.431 ( -4.878 -3.466 -4.162) 7.289 43.431 ( 4.878 -3.466 -4.162) 7.289 ======================= Grid point 65 (17/24) ======================= q-point: ( 0.33 0.33 0.17) 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 108 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.145 ( 8.261 8.679 9.716) 15.426 1.307 ( 6.279 10.335 -0.089) 12.093 1.469 ( 3.418 1.664 2.874) 4.765 1.578 ( 8.223 -3.900 1.984) 9.315 1.667 ( 0.563 4.993 -1.138) 5.152 1.709 ( 6.308 12.642 1.670) 14.227 1.873 ( 1.398 -3.971 2.076) 4.693 1.952 ( -2.327 9.576 2.394) 10.141 2.042 ( 1.907 -5.313 -6.513) 8.619 2.154 ( -8.950 3.543 5.033) 10.862 2.188 ( -3.446 -5.110 -1.301) 6.299 2.280 ( 7.696 -7.447 -1.560) 10.822 2.380 ( -9.450 -6.036 -5.488) 12.484 2.466 ( 0.309 3.738 -4.733) 6.039 2.485 ( 1.738 -4.408 -4.550) 6.569 2.658 ( -1.779 -1.081 0.076) 2.083 2.733 ( -3.908 -3.917 -2.472) 6.061 2.968 ( 3.480 -4.477 3.928) 6.898 3.003 ( -9.344 5.557 2.671) 11.195 3.136 ( 4.423 4.063 6.073) 8.542 3.205 ( -0.822 1.695 5.415) 5.734 3.300 ( 3.554 -1.003 4.192) 5.587 3.369 ( -0.476 -1.718 6.137) 6.390 3.407 ( -0.248 -5.173 5.795) 7.772 3.573 ( 2.134 3.861 -4.277) 6.144 3.627 ( 2.668 3.728 -6.076) 7.611 3.684 ( 3.170 3.712 -0.876) 4.959 3.781 ( 1.355 0.810 0.171) 1.588 3.805 ( 2.282 3.049 -0.842) 3.900 3.911 ( 3.654 -0.400 0.685) 3.739 4.057 ( 0.678 0.228 -6.265) 6.305 4.075 ( -1.966 1.489 -4.762) 5.363 4.204 ( -3.700 3.638 3.634) 6.335 4.263 ( 1.374 -0.717 0.149) 1.557 4.327 ( 1.483 -2.971 0.128) 3.323 4.350 ( -0.597 1.611 3.245) 3.671 4.363 ( -0.947 0.410 2.657) 2.850 4.437 ( 1.037 -1.318 3.394) 3.786 4.465 ( -2.111 -2.651 5.113) 6.134 4.555 ( -0.476 0.017 -0.112) 0.489 4.576 ( 0.836 3.767 -0.728) 3.927 4.637 ( -1.626 3.112 -0.786) 3.599 4.700 ( 3.615 -2.469 -1.188) 4.536 4.705 ( 2.915 -5.204 -1.356) 6.117 4.756 ( 1.080 3.027 0.980) 3.360 4.783 ( -1.196 1.152 -2.809) 3.263 4.867 ( -0.212 -1.104 -1.692) 2.032 4.877 ( -2.914 -0.647 -3.003) 4.234 4.929 ( -3.328 -1.030 -0.553) 3.527 4.983 ( -3.482 -1.208 -0.547) 3.726 5.012 ( -0.264 -3.501 -2.341) 4.220 5.148 ( -7.410 -7.777 -6.234) 12.420 5.355 ( -1.254 -1.273 -1.180) 2.141 5.381 ( -0.138 -2.173 -1.956) 2.927 5.385 ( -1.972 -0.294 -2.104) 2.899 5.415 ( -1.269 -1.303 -1.100) 2.126 5.869 ( 1.447 1.439 2.270) 3.052 5.896 ( 1.480 1.533 1.115) 2.405 5.898 ( 1.481 1.487 1.160) 2.398 5.974 ( -0.748 -0.738 0.373) 1.114 21.442 ( 0.252 0.292 0.371) 0.535 21.446 ( 0.238 0.268 0.403) 0.540 21.448 ( 0.337 0.238 0.435) 0.600 21.451 ( 0.568 -0.036 0.523) 0.773 21.463 ( 0.133 0.766 -0.084) 0.782 21.475 ( 0.208 0.228 0.327) 0.449 21.480 ( 0.529 0.469 0.105) 0.715 21.499 ( 0.235 -0.620 0.548) 0.860 21.507 ( -0.576 0.340 0.267) 0.720 21.513 ( -0.449 -0.226 0.182) 0.534 21.527 ( -0.371 -0.520 0.050) 0.640 21.530 ( -0.436 -0.411 0.052) 0.602 21.584 ( 0.857 0.897 -0.719) 1.434 21.618 ( -0.226 0.009 -0.562) 0.606 21.631 ( -0.093 -0.436 -0.229) 0.501 21.640 ( -0.172 -0.220 -0.625) 0.685 23.729 ( 0.020 0.022 0.004) 0.030 23.731 ( -0.013 0.010 -0.023) 0.029 23.732 ( 0.004 -0.014 -0.018) 0.023 23.736 ( -0.147 -0.142 -0.123) 0.238 23.776 ( 0.108 0.104 0.144) 0.208 23.778 ( 0.210 0.038 0.053) 0.220 23.780 ( 0.009 0.158 0.034) 0.162 23.788 ( -0.164 -0.149 -0.044) 0.226 32.057 ( 0.117 0.136 0.150) 0.234 32.060 ( 0.015 0.240 0.358) 0.431 32.067 ( 0.297 -0.053 0.191) 0.357 32.075 ( -0.069 -0.241 0.540) 0.596 32.079 ( 0.254 0.385 -0.068) 0.466 32.090 ( 0.089 0.387 -0.066) 0.403 32.092 ( 0.288 0.136 0.022) 0.319 32.102 ( 0.067 0.073 0.179) 0.205 41.745 ( 5.637 5.122 4.226) 8.710 41.751 ( 3.636 6.743 4.063) 8.672 41.917 ( 3.110 0.244 5.963) 6.730 42.086 ( 0.729 -0.062 -1.467) 1.639 42.222 ( 2.872 1.911 4.409) 5.598 42.428 ( -0.326 3.083 -4.785) 5.701 42.561 ( -2.453 -4.707 2.239) 5.761 42.644 ( -8.329 -1.069 -1.359) 8.507 42.682 ( 1.412 0.779 1.355) 2.106 42.743 ( 1.263 -3.135 -5.484) 6.442 42.912 ( -1.357 -4.695 0.838) 4.958 42.928 ( -1.491 -2.662 -0.805) 3.156 43.114 ( 0.194 0.654 0.349) 0.767 43.210 ( -5.001 5.798 -2.436) 8.034 43.252 ( 3.971 -3.978 -4.668) 7.306 43.438 ( -4.726 -4.888 -3.348) 7.579 ======================= Grid point 66 (18/24) ======================= q-point: (-0.50 0.33 0.17) 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.295 ( -5.426 10.131 4.901) 12.494 1.295 ( 5.426 10.131 4.901) 12.494 1.569 ( -5.956 7.243 0.279) 9.381 1.569 ( 5.956 7.243 0.279) 9.381 1.752 ( -8.137 -4.527 -1.186) 9.387 1.752 ( 8.137 -4.527 -1.186) 9.387 1.921 ( -7.632 -2.106 -0.952) 7.974 1.921 ( 7.632 -2.106 -0.952) 7.974 2.079 ( -1.970 -0.848 3.859) 4.415 2.079 ( 1.970 -0.848 3.859) 4.415 2.183 ( -6.890 -0.729 -6.450) 9.466 2.183 ( 6.890 -0.729 -6.450) 9.466 2.415 ( -4.778 -1.100 -1.995) 5.293 2.415 ( 4.778 -1.100 -1.995) 5.293 2.597 ( -5.586 -4.828 -2.248) 7.718 2.597 ( 5.586 -4.828 -2.248) 7.718 2.760 ( -9.209 3.751 0.546) 9.959 2.760 ( 9.209 3.751 0.546) 9.959 3.074 ( -6.198 -1.091 8.233) 10.363 3.074 ( 6.198 -1.091 8.233) 10.363 3.298 ( -4.765 1.619 4.835) 6.979 3.298 ( 4.765 1.619 4.835) 6.979 3.375 ( -1.721 -3.433 6.178) 7.275 3.375 ( 1.721 -3.433 6.178) 7.275 3.625 ( -2.107 6.620 -5.177) 8.664 3.625 ( 2.107 6.620 -5.177) 8.664 3.776 ( -4.084 2.531 -3.252) 5.802 3.776 ( 4.084 2.531 -3.252) 5.802 3.912 ( -7.715 2.605 -1.956) 8.375 3.912 ( 7.715 2.605 -1.956) 8.375 4.060 ( -2.906 -2.768 -1.191) 4.186 4.060 ( 2.906 -2.768 -1.191) 4.186 4.175 ( -4.663 3.886 1.465) 6.244 4.175 ( 4.663 3.886 1.465) 6.244 4.343 ( -2.669 -0.673 2.629) 3.806 4.343 ( 2.669 -0.673 2.629) 3.806 4.421 ( -2.482 -1.354 1.670) 3.284 4.421 ( 2.482 -1.354 1.670) 3.284 4.490 ( -4.200 -2.093 2.937) 5.536 4.490 ( 4.200 -2.093 2.937) 5.536 4.598 ( -1.727 3.532 -1.758) 4.307 4.598 ( 1.727 3.532 -1.758) 4.307 4.731 ( -0.911 -0.955 -2.860) 3.150 4.731 ( 0.911 -0.955 -2.860) 3.150 4.806 ( -3.502 -2.002 -1.787) 4.412 4.806 ( 3.502 -2.002 -1.787) 4.412 4.826 ( -3.746 0.009 -1.524) 4.045 4.826 ( 3.746 0.009 -1.524) 4.045 4.921 ( -2.579 -1.435 -0.075) 2.952 4.921 ( 2.579 -1.435 -0.075) 2.952 5.041 ( -3.159 -5.640 -2.734) 7.018 5.041 ( 3.159 -5.640 -2.734) 7.018 5.352 ( -0.892 -0.643 -2.013) 2.294 5.352 ( 0.892 -0.643 -2.013) 2.294 5.392 ( -0.939 -2.111 -1.765) 2.907 5.392 ( 0.939 -2.111 -1.765) 2.907 5.891 ( -0.703 2.272 1.757) 2.957 5.891 ( 0.703 2.272 1.757) 2.957 5.947 ( -1.918 -0.250 0.815) 2.099 5.947 ( 1.918 -0.250 0.815) 2.099 21.446 ( -0.134 0.447 0.422) 0.630 21.446 ( 0.134 0.447 0.422) 0.630 21.456 ( -0.294 0.123 0.392) 0.506 21.456 ( 0.294 0.123 0.392) 0.506 21.471 ( -0.715 0.696 0.420) 1.082 21.471 ( 0.715 0.696 0.420) 1.082 21.492 ( -0.393 0.541 0.107) 0.677 21.492 ( 0.393 0.541 0.107) 0.677 21.506 ( -0.197 -0.609 0.426) 0.769 21.506 ( 0.197 -0.609 0.426) 0.769 21.522 ( -0.243 -0.613 0.105) 0.667 21.522 ( 0.243 -0.613 0.105) 0.667 21.604 ( -0.944 0.588 -0.624) 1.276 21.604 ( 0.944 0.588 -0.624) 1.276 21.635 ( -0.304 -0.629 -0.735) 1.014 21.635 ( 0.304 -0.629 -0.735) 1.014 23.730 ( -0.050 0.043 -0.002) 0.066 23.730 ( 0.050 0.043 -0.002) 0.066 23.734 ( -0.110 -0.117 -0.068) 0.174 23.734 ( 0.110 -0.117 -0.068) 0.174 23.778 ( -0.104 0.179 0.066) 0.217 23.778 ( 0.104 0.179 0.066) 0.217 23.784 ( -0.241 -0.090 0.016) 0.258 23.784 ( 0.241 -0.090 0.016) 0.258 32.059 ( -0.100 0.295 0.294) 0.429 32.059 ( 0.100 0.295 0.294) 0.429 32.072 ( -0.214 -0.286 0.370) 0.514 32.072 ( 0.214 -0.286 0.370) 0.514 32.085 ( -0.327 0.635 -0.068) 0.717 32.085 ( 0.327 0.635 -0.068) 0.717 32.100 ( -0.272 -0.047 0.090) 0.290 32.100 ( 0.272 -0.047 0.090) 0.290 41.800 ( -0.838 6.432 5.270) 8.358 41.800 ( 0.838 6.432 5.270) 8.358 42.007 ( -6.033 -0.370 2.336) 6.480 42.007 ( 6.033 -0.370 2.336) 6.480 42.376 ( -8.346 3.246 0.216) 8.958 42.376 ( 8.346 3.246 0.216) 8.958 42.518 ( -0.150 -2.260 -0.296) 2.284 42.518 ( 0.150 -2.260 -0.296) 2.284 42.729 ( -2.220 0.461 -0.938) 2.454 42.729 ( 2.220 0.461 -0.938) 2.454 42.906 ( -0.853 -6.558 -1.795) 6.853 42.906 ( 0.853 -6.558 -1.795) 6.853 43.135 ( -2.163 3.647 -1.310) 4.438 43.135 ( 2.163 3.647 -1.310) 4.438 43.340 ( -4.611 -5.053 -3.938) 7.893 43.340 ( 4.611 -5.053 -3.938) 7.893 ======================= Grid point 74 (19/24) ======================= q-point: ( 0.33 -0.50 0.17) 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.331 ( 9.525 -7.817 2.164) 12.511 1.331 ( 9.525 7.817 2.164) 12.511 1.496 ( 6.547 -2.938 5.092) 8.799 1.496 ( 6.547 2.938 5.092) 8.799 1.801 ( -2.673 -5.985 -4.359) 7.871 1.801 ( -2.673 5.985 -4.359) 7.871 1.944 ( -4.564 -5.575 -1.185) 7.302 1.944 ( -4.564 5.575 -1.185) 7.302 2.061 ( -0.693 -7.710 -1.632) 7.911 2.061 ( -0.693 7.710 -1.632) 7.911 2.242 ( -4.657 -2.147 -4.201) 6.629 2.242 ( -4.657 2.147 -4.201) 6.629 2.304 ( 5.617 -5.269 4.359) 8.849 2.304 ( 5.617 5.269 4.359) 8.849 2.604 ( -4.592 -4.887 -2.024) 7.005 2.604 ( -4.592 4.887 -2.024) 7.005 2.775 ( 2.946 -9.020 -0.625) 9.510 2.775 ( 2.946 9.020 -0.625) 9.510 3.151 ( -7.881 -7.273 5.737) 12.162 3.151 ( -7.881 7.273 5.737) 12.162 3.242 ( 5.833 -2.962 4.412) 7.891 3.242 ( 5.833 2.962 4.412) 7.891 3.350 ( 0.397 -0.542 7.982) 8.011 3.350 ( 0.397 0.542 7.982) 8.011 3.633 ( 5.246 -1.987 -6.124) 8.305 3.633 ( 5.246 1.987 -6.124) 8.305 3.782 ( 3.297 -4.089 0.354) 5.264 3.782 ( 3.297 4.089 0.354) 5.264 3.873 ( 1.239 -4.864 0.308) 5.028 3.873 ( 1.239 4.864 0.308) 5.028 4.067 ( -1.317 -1.261 -6.092) 6.359 4.067 ( -1.317 1.261 -6.092) 6.359 4.254 ( 3.881 -1.548 -1.426) 4.415 4.254 ( 3.881 1.548 -1.426) 4.415 4.352 ( -2.670 -7.188 2.215) 7.981 4.352 ( -2.670 7.188 2.215) 7.981 4.404 ( -3.669 -1.252 2.795) 4.779 4.404 ( -3.669 1.252 2.795) 4.779 4.458 ( 1.703 -5.195 4.239) 6.917 4.458 ( 1.703 5.195 4.239) 6.917 4.623 ( 2.297 -2.615 -1.826) 3.931 4.623 ( 2.297 2.615 -1.826) 3.931 4.675 ( -0.988 -1.186 -0.729) 1.707 4.675 ( -0.988 1.186 -0.729) 1.707 4.789 ( 0.392 -0.916 -0.908) 1.348 4.789 ( 0.392 0.916 -0.908) 1.348 4.879 ( -2.061 -1.945 -3.683) 4.647 4.879 ( -2.061 1.945 -3.683) 4.647 4.934 ( -0.836 -3.489 -0.926) 3.705 4.934 ( -0.836 3.489 -0.926) 3.705 5.023 ( -6.293 -4.356 -2.009) 7.913 5.023 ( -6.293 4.356 -2.009) 7.913 5.348 ( -0.531 -0.714 -1.737) 1.952 5.348 ( -0.531 0.714 -1.737) 1.952 5.392 ( -2.025 -0.842 -1.733) 2.795 5.392 ( -2.025 0.842 -1.733) 2.795 5.892 ( 2.270 -0.723 1.759) 2.962 5.892 ( 2.270 0.723 1.759) 2.962 5.947 ( -0.272 -1.918 0.776) 2.087 5.947 ( -0.272 1.918 0.776) 2.087 21.446 ( 0.495 -0.165 0.420) 0.670 21.446 ( 0.495 0.165 0.420) 0.670 21.451 ( 0.296 -0.104 0.632) 0.706 21.451 ( 0.296 0.104 0.632) 0.706 21.478 ( 0.583 -0.645 0.074) 0.872 21.478 ( 0.583 0.645 0.074) 0.872 21.486 ( 0.205 -0.454 0.382) 0.628 21.486 ( 0.205 0.454 0.382) 0.628 21.512 ( -0.235 -0.580 0.143) 0.642 21.512 ( -0.235 0.580 0.143) 0.642 21.521 ( -0.806 -0.535 0.172) 0.982 21.521 ( -0.806 0.535 0.172) 0.982 21.605 ( 0.598 -1.022 -0.743) 1.398 21.605 ( 0.598 1.022 -0.743) 1.398 21.633 ( -0.594 -0.412 -0.569) 0.920 21.633 ( -0.594 0.412 -0.569) 0.920 23.730 ( 0.043 -0.054 -0.005) 0.069 23.730 ( 0.043 0.054 -0.005) 0.069 23.734 ( -0.121 -0.114 -0.072) 0.181 23.734 ( -0.121 0.114 -0.072) 0.181 23.778 ( 0.185 -0.055 0.112) 0.223 23.778 ( 0.185 0.055 0.112) 0.223 23.784 ( -0.092 -0.201 -0.022) 0.222 23.784 ( -0.092 0.201 -0.022) 0.222 32.060 ( 0.293 -0.183 0.199) 0.398 32.060 ( 0.293 0.183 0.199) 0.398 32.069 ( -0.126 -0.297 0.515) 0.608 32.069 ( -0.126 0.297 0.515) 0.608 32.087 ( 0.486 -0.329 -0.114) 0.598 32.087 ( 0.486 0.329 -0.114) 0.598 32.100 ( -0.057 -0.279 0.083) 0.296 32.100 ( -0.057 0.279 0.083) 0.296 41.828 ( 6.636 -2.433 3.714) 7.984 41.828 ( 6.636 2.433 3.714) 7.984 41.965 ( -0.149 -7.461 4.524) 8.727 41.965 ( -0.149 7.461 4.524) 8.727 42.381 ( 2.749 -9.429 0.122) 9.822 42.381 ( 2.749 9.429 0.122) 9.822 42.560 ( -3.551 -5.654 -3.069) 7.348 42.560 ( -3.551 5.654 -3.069) 7.348 42.708 ( 1.458 -1.231 0.443) 1.959 42.708 ( 1.458 1.231 0.443) 1.959 42.871 ( -4.623 -1.132 0.345) 4.772 42.871 ( -4.623 1.132 0.345) 4.772 43.170 ( 2.256 -3.800 -3.173) 5.441 43.170 ( 2.256 3.800 -3.173) 5.441 43.329 ( -5.231 -5.658 -3.360) 8.406 43.329 ( -5.231 5.658 -3.360) 8.406 ======================= Grid point 76 (20/24) ======================= q-point: (-0.50 -0.50 0.17) 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.512 ( -6.068 -9.633 1.537) 11.489 1.512 ( 5.033 -9.483 1.537) 10.845 1.512 ( -5.033 9.483 1.537) 10.845 1.512 ( 6.068 9.633 1.537) 11.489 1.806 ( -4.357 -6.724 -2.909) 8.524 1.806 ( 1.949 -6.435 -2.909) 7.326 1.806 ( -1.949 6.435 -2.909) 7.326 1.806 ( 4.357 6.724 -2.909) 8.524 2.126 ( -4.409 -3.915 -1.477) 6.078 2.126 ( 2.193 -3.416 -1.477) 4.320 2.126 ( -2.193 3.416 -1.477) 4.320 2.126 ( 4.409 3.915 -1.477) 6.078 2.478 ( -7.685 -5.942 -0.049) 9.714 2.478 ( 7.278 -5.812 -0.049) 9.314 2.478 ( -7.278 5.812 -0.049) 9.314 2.478 ( 7.685 5.942 -0.049) 9.714 2.918 ( -10.912 -10.422 3.125) 15.410 2.918 ( 10.877 -10.413 3.125) 15.379 2.918 ( -10.877 10.413 3.125) 15.379 2.918 ( 10.912 10.422 3.125) 15.410 3.336 ( -1.839 -1.877 7.689) 8.125 3.336 ( -0.120 -1.637 7.689) 7.862 3.336 ( 0.120 1.637 7.689) 7.862 3.336 ( 1.839 1.877 7.689) 8.125 3.760 ( -4.686 -4.546 -4.023) 7.669 3.760 ( 2.881 -4.153 -4.023) 6.460 3.760 ( -2.881 4.153 -4.023) 6.460 3.760 ( 4.686 4.546 -4.023) 7.669 3.988 ( -6.800 -3.794 -2.844) 8.290 3.988 ( -3.084 -2.282 -2.844) 4.776 3.988 ( 3.084 2.282 -2.844) 4.776 3.988 ( 6.800 3.794 -2.844) 8.290 4.276 ( -1.350 -5.178 -0.444) 5.370 4.276 ( 1.341 -5.178 -0.444) 5.367 4.276 ( -1.341 5.178 -0.444) 5.367 4.276 ( 1.350 5.178 -0.444) 5.370 4.435 ( -3.001 -2.741 4.016) 5.714 4.435 ( 0.939 -2.341 4.016) 4.743 4.435 ( -0.939 2.341 4.016) 4.743 4.435 ( 3.001 2.741 4.016) 5.714 4.656 ( -0.705 -2.837 -1.552) 3.310 4.656 ( 0.320 -2.820 -1.552) 3.235 4.656 ( -0.320 2.820 -1.552) 3.235 4.656 ( 0.705 2.837 -1.552) 3.310 4.822 ( -2.758 -1.211 -3.725) 4.790 4.822 ( -2.736 1.198 -3.725) 4.775 4.822 ( 2.736 -1.198 -3.725) 4.775 4.822 ( 2.758 1.211 -3.725) 4.790 4.944 ( -1.819 -3.676 0.731) 4.166 4.944 ( 1.816 -3.676 0.731) 4.165 4.944 ( -1.816 3.676 0.731) 4.165 4.944 ( 1.819 3.676 0.731) 4.166 5.356 ( -1.247 -1.106 -1.993) 2.598 5.356 ( 1.222 -1.099 -1.993) 2.583 5.356 ( -1.222 1.099 -1.993) 2.583 5.356 ( 1.247 1.106 -1.993) 2.598 5.930 ( -1.373 -1.386 1.317) 2.354 5.930 ( 1.362 -1.384 1.317) 2.346 5.930 ( -1.362 1.384 1.317) 2.346 5.930 ( 1.373 1.386 1.317) 2.354 21.453 ( -0.128 -0.283 0.493) 0.583 21.453 ( 0.095 -0.280 0.493) 0.575 21.453 ( -0.095 0.280 0.493) 0.575 21.453 ( 0.128 0.283 0.493) 0.583 21.489 ( -0.251 -0.886 0.420) 1.012 21.489 ( 0.197 -0.882 0.420) 0.997 21.489 ( -0.197 0.882 0.420) 0.997 21.489 ( 0.251 0.886 0.420) 1.012 21.508 ( -0.159 -0.789 0.204) 0.830 21.508 ( 0.150 -0.788 0.204) 0.828 21.508 ( -0.150 0.788 0.204) 0.828 21.508 ( 0.159 0.789 0.204) 0.830 21.619 ( -0.674 -0.835 -0.873) 1.383 21.619 ( 0.494 -0.803 -0.873) 1.285 21.619 ( -0.494 0.803 -0.873) 1.285 21.619 ( 0.674 0.835 -0.873) 1.383 23.731 ( -0.080 -0.084 -0.031) 0.120 23.731 ( 0.073 -0.082 -0.031) 0.114 23.731 ( -0.073 0.082 -0.031) 0.114 23.731 ( 0.080 0.084 -0.031) 0.120 23.782 ( -0.179 -0.133 0.037) 0.226 23.782 ( 0.130 -0.118 0.037) 0.179 23.782 ( -0.130 0.118 0.037) 0.179 23.782 ( 0.179 0.133 0.037) 0.226 32.066 ( -0.201 -0.340 0.350) 0.528 32.066 ( 0.127 -0.331 0.350) 0.498 32.066 ( -0.127 0.331 0.350) 0.498 32.066 ( 0.201 0.340 0.350) 0.528 32.096 ( -0.353 -0.378 0.002) 0.517 32.096 ( 0.330 -0.372 0.002) 0.497 32.096 ( -0.330 0.372 0.002) 0.497 32.096 ( 0.353 0.378 0.002) 0.517 41.933 ( -2.546 -5.835 4.298) 7.681 41.933 ( 1.413 -5.739 4.298) 7.308 41.933 ( -1.413 5.739 4.298) 7.308 41.933 ( 2.546 5.835 4.298) 7.681 42.462 ( -4.694 -3.772 -0.791) 6.074 42.462 ( 1.680 -3.070 -0.791) 3.588 42.462 ( -1.680 3.070 -0.791) 3.588 42.462 ( 4.694 3.772 -0.791) 6.074 42.775 ( -3.217 -4.414 -0.364) 5.474 42.775 ( -0.017 -4.111 -0.364) 4.127 42.775 ( 0.017 4.111 -0.364) 4.127 42.775 ( 3.217 4.414 -0.364) 5.474 43.233 ( -3.923 -5.266 -3.366) 7.379 43.233 ( 3.921 -5.266 -3.366) 7.378 43.233 ( -3.921 5.266 -3.366) 7.378 43.233 ( 3.923 5.266 -3.366) 7.379 ======================= Grid point 114 (21/24) ======================= q-point: ( 0.33 0.33 0.33) 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( 5.202 5.202 5.202) 9.010 1.337 ( 5.202 5.202 5.202) 9.010 1.551 ( 4.199 4.199 4.199) 7.273 1.633 ( 0.310 0.310 0.310) 0.537 1.633 ( 0.310 0.310 0.310) 0.537 1.766 ( 4.602 4.602 4.602) 7.971 1.877 ( -3.732 -3.732 -3.732) 6.464 1.877 ( -3.732 -3.732 -3.732) 6.464 2.039 ( 2.270 2.270 2.270) 3.932 2.134 ( -2.568 -2.568 -2.568) 4.448 2.183 ( -6.202 -6.202 -6.202) 10.742 2.183 ( -6.202 -6.202 -6.202) 10.742 2.366 ( 5.652 5.652 5.652) 9.790 2.441 ( 1.588 1.588 1.588) 2.751 2.441 ( 1.588 1.588 1.588) 2.751 2.627 ( -3.891 -3.891 -3.891) 6.739 2.676 ( 0.231 0.231 0.231) 0.400 3.099 ( 2.381 2.381 2.381) 4.124 3.099 ( 2.381 2.381 2.381) 4.124 3.108 ( 0.453 0.453 0.453) 0.784 3.375 ( 4.452 4.452 4.452) 7.712 3.375 ( 4.452 4.452 4.452) 7.712 3.496 ( 2.259 2.259 2.259) 3.913 3.496 ( 2.259 2.259 2.259) 3.913 3.515 ( -0.147 -0.147 -0.147) 0.255 3.570 ( -0.704 -0.704 -0.704) 1.219 3.570 ( -0.704 -0.704 -0.704) 1.219 3.804 ( -0.208 -0.208 -0.208) 0.361 3.882 ( 1.588 1.588 1.588) 2.750 3.882 ( 1.588 1.588 1.588) 2.750 3.988 ( -1.770 -1.770 -1.770) 3.065 3.988 ( -1.770 -1.770 -1.770) 3.065 4.247 ( 0.203 0.203 0.203) 0.352 4.279 ( -1.404 -1.404 -1.404) 2.433 4.279 ( -1.404 -1.404 -1.404) 2.433 4.423 ( 2.016 2.016 2.016) 3.492 4.423 ( 2.016 2.016 2.016) 3.492 4.431 ( -0.796 -0.796 -0.796) 1.378 4.540 ( 1.119 1.119 1.119) 1.939 4.540 ( 1.119 1.119 1.119) 1.939 4.628 ( 0.527 0.527 0.527) 0.912 4.628 ( 0.527 0.527 0.527) 0.912 4.640 ( -4.282 -4.282 -4.282) 7.416 4.674 ( -2.500 -2.500 -2.500) 4.331 4.739 ( -0.428 -0.428 -0.428) 0.742 4.739 ( -0.428 -0.428 -0.428) 0.742 4.818 ( -2.332 -2.332 -2.332) 4.039 4.818 ( -2.332 -2.332 -2.332) 4.039 4.931 ( -0.153 -0.153 -0.153) 0.265 4.965 ( -0.883 -0.883 -0.883) 1.530 4.965 ( -0.883 -0.883 -0.883) 1.530 5.044 ( -3.404 -3.404 -3.404) 5.897 5.337 ( -1.519 -1.519 -1.519) 2.631 5.337 ( -1.439 -1.439 -1.439) 2.492 5.337 ( -1.439 -1.439 -1.439) 2.492 5.382 ( -1.913 -1.913 -1.913) 3.314 5.918 ( 1.527 1.527 1.527) 2.644 5.921 ( 1.419 1.419 1.419) 2.459 5.921 ( 1.419 1.419 1.419) 2.459 5.977 ( -0.211 -0.211 -0.211) 0.365 21.452 ( 0.403 0.403 0.403) 0.698 21.452 ( 0.403 0.403 0.403) 0.698 21.461 ( 0.234 0.234 0.234) 0.406 21.461 ( 0.234 0.234 0.234) 0.406 21.465 ( 0.805 0.805 0.805) 1.395 21.484 ( 0.448 0.448 0.448) 0.776 21.484 ( 0.448 0.448 0.448) 0.776 21.510 ( -0.065 -0.065 -0.065) 0.112 21.511 ( 0.059 0.059 0.059) 0.103 21.511 ( 0.059 0.059 0.059) 0.103 21.527 ( -0.284 -0.284 -0.284) 0.492 21.527 ( -0.284 -0.284 -0.284) 0.492 21.576 ( 0.241 0.241 0.241) 0.418 21.608 ( -0.405 -0.405 -0.405) 0.702 21.623 ( -0.647 -0.647 -0.647) 1.121 21.623 ( -0.647 -0.647 -0.647) 1.121 23.730 ( 0.018 0.018 0.018) 0.031 23.731 ( -0.015 -0.015 -0.015) 0.025 23.731 ( -0.015 -0.015 -0.015) 0.025 23.734 ( -0.104 -0.104 -0.104) 0.180 23.779 ( 0.099 0.099 0.099) 0.171 23.779 ( 0.099 0.099 0.099) 0.171 23.781 ( 0.052 0.052 0.052) 0.089 23.787 ( -0.110 -0.110 -0.110) 0.190 32.061 ( 0.251 0.251 0.251) 0.434 32.070 ( 0.279 0.279 0.279) 0.484 32.070 ( 0.279 0.279 0.279) 0.484 32.077 ( 0.065 0.065 0.065) 0.112 32.088 ( 0.125 0.125 0.125) 0.217 32.088 ( 0.125 0.125 0.125) 0.217 32.092 ( 0.091 0.091 0.091) 0.157 32.104 ( -0.013 -0.013 -0.013) 0.022 41.855 ( 5.620 5.620 5.620) 9.733 41.855 ( 5.620 5.620 5.620) 9.733 42.053 ( 1.835 1.835 1.835) 3.179 42.053 ( 1.835 1.835 1.835) 3.179 42.333 ( 1.635 1.635 1.635) 2.832 42.333 ( 1.635 1.635 1.635) 2.832 42.584 ( -4.348 -4.348 -4.348) 7.531 42.584 ( -4.348 -4.348 -4.348) 7.531 42.655 ( 1.635 1.635 1.635) 2.832 42.723 ( 1.503 1.503 1.503) 2.603 42.890 ( -2.579 -2.579 -2.579) 4.468 42.890 ( -2.579 -2.579 -2.579) 4.468 43.145 ( -0.990 -0.990 -0.990) 1.714 43.157 ( -1.118 -1.118 -1.118) 1.937 43.157 ( -1.118 -1.118 -1.118) 1.937 43.348 ( -5.103 -5.103 -5.103) 8.839 ======================= Grid point 115 (22/24) ======================= q-point: (-0.50 0.33 0.33) 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.401 ( -1.161 4.593 5.072) 6.940 1.401 ( 1.161 4.593 5.072) 6.940 1.599 ( -1.276 2.294 1.073) 2.836 1.599 ( 1.276 2.294 1.073) 2.836 1.712 ( -6.374 -2.091 -1.449) 6.863 1.712 ( 6.374 -2.091 -1.449) 6.863 1.895 ( -2.650 -3.481 -2.081) 4.845 1.895 ( 2.650 -3.481 -2.081) 4.845 2.027 ( -3.501 -1.425 -3.882) 5.418 2.027 ( 3.501 -1.425 -3.882) 5.418 2.132 ( -1.087 -4.881 -2.877) 5.769 2.132 ( 1.087 -4.881 -2.877) 5.769 2.427 ( -1.415 5.262 3.721) 6.598 2.427 ( 1.415 5.262 3.721) 6.598 2.547 ( -3.741 -2.796 -2.481) 5.288 2.547 ( 3.741 -2.796 -2.481) 5.288 2.823 ( -13.642 6.452 6.594) 16.469 2.823 ( 13.642 6.452 6.594) 16.469 3.237 ( -2.187 -3.051 0.417) 3.777 3.237 ( 2.187 -3.051 0.417) 3.777 3.361 ( -3.567 7.778 3.236) 9.148 3.361 ( 3.567 7.778 3.236) 9.148 3.496 ( -1.644 4.152 4.482) 6.327 3.496 ( 1.644 4.152 4.482) 6.327 3.539 ( -1.138 1.120 1.337) 2.083 3.539 ( 1.138 1.120 1.337) 2.083 3.737 ( -6.554 -4.047 -2.429) 8.076 3.737 ( 6.554 -4.047 -2.429) 8.076 3.896 ( -3.401 1.486 0.583) 3.757 3.896 ( 3.401 1.486 0.583) 3.757 3.983 ( -1.522 -2.853 -3.831) 5.013 3.983 ( 1.522 -2.853 -3.831) 5.013 4.227 ( -1.131 -0.445 1.595) 2.005 4.227 ( 1.131 -0.445 1.595) 2.005 4.346 ( -6.487 -3.060 -3.097) 7.813 4.346 ( 6.487 -3.060 -3.097) 7.813 4.458 ( -0.318 2.964 2.288) 3.758 4.458 ( 0.318 2.964 2.288) 3.758 4.543 ( -2.680 2.431 1.267) 3.834 4.543 ( 2.680 2.431 1.267) 3.834 4.592 ( -0.032 -0.636 1.866) 1.972 4.592 ( 0.032 -0.636 1.866) 1.972 4.654 ( -0.855 -0.888 -3.363) 3.582 4.654 ( 0.855 -0.888 -3.363) 3.582 4.754 ( -3.123 -2.367 -2.864) 4.854 4.754 ( 3.123 -2.367 -2.864) 4.854 4.781 ( -1.966 -4.182 -2.676) 5.340 4.781 ( 1.966 -4.182 -2.676) 5.340 4.935 ( -1.085 0.933 1.325) 1.950 4.935 ( 1.085 0.933 1.325) 1.950 4.993 ( -1.997 -1.204 -1.711) 2.892 4.993 ( 1.997 -1.204 -1.711) 2.892 5.314 ( -0.034 -1.209 -1.268) 1.753 5.314 ( 0.034 -1.209 -1.268) 1.753 5.347 ( -1.260 -2.323 -2.291) 3.498 5.347 ( 1.260 -2.323 -2.291) 3.498 5.931 ( -0.068 1.788 1.803) 2.540 5.931 ( 0.068 1.788 1.803) 2.540 5.961 ( -1.409 0.402 0.392) 1.517 5.961 ( 1.409 0.402 0.392) 1.517 21.457 ( -0.114 0.500 0.539) 0.744 21.457 ( 0.114 0.500 0.539) 0.744 21.463 ( -0.124 0.349 0.232) 0.437 21.463 ( 0.124 0.349 0.232) 0.437 21.484 ( -0.683 0.616 0.808) 1.225 21.484 ( 0.683 0.616 0.808) 1.225 21.497 ( -0.626 0.680 0.371) 0.996 21.497 ( 0.626 0.680 0.371) 0.996 21.513 ( -0.488 -0.154 0.122) 0.526 21.513 ( 0.488 -0.154 0.122) 0.526 21.522 ( -0.315 -0.227 -0.280) 0.479 21.522 ( 0.315 -0.227 -0.280) 0.479 21.592 ( -1.079 -0.283 -0.272) 1.148 21.592 ( 1.079 -0.283 -0.272) 1.148 21.616 ( -0.167 -0.985 -1.023) 1.430 21.616 ( 0.167 -0.985 -1.023) 1.430 23.730 ( -0.040 0.012 0.014) 0.044 23.730 ( 0.040 0.012 0.014) 0.044 23.732 ( -0.062 -0.071 -0.071) 0.118 23.732 ( 0.062 -0.071 -0.071) 0.118 23.780 ( -0.025 0.121 0.106) 0.163 23.780 ( 0.025 0.121 0.106) 0.163 23.784 ( -0.159 -0.051 -0.037) 0.171 23.784 ( 0.159 -0.051 -0.037) 0.171 32.066 ( -0.269 0.378 0.404) 0.615 32.066 ( 0.269 0.378 0.404) 0.615 32.079 ( -0.147 0.112 0.009) 0.185 32.079 ( 0.147 0.112 0.009) 0.185 32.086 ( -0.088 0.258 0.337) 0.433 32.086 ( 0.088 0.258 0.337) 0.433 32.100 ( -0.378 -0.105 -0.107) 0.406 32.100 ( 0.378 -0.105 -0.107) 0.406 41.930 ( -1.007 5.818 6.646) 8.890 41.930 ( 1.007 5.818 6.646) 8.890 42.054 ( -3.032 2.682 1.440) 4.296 42.054 ( 3.032 2.682 1.440) 4.296 42.389 ( -5.101 1.129 1.347) 5.395 42.389 ( 5.101 1.129 1.347) 5.395 42.496 ( -3.188 -2.875 -2.075) 4.768 42.496 ( 3.188 -2.875 -2.075) 4.768 42.722 ( -2.588 1.210 0.821) 2.972 42.722 ( 2.588 1.210 0.821) 2.972 42.851 ( -0.650 -2.853 -3.551) 4.602 42.851 ( 0.650 -2.853 -3.551) 4.602 43.117 ( -0.477 -0.791 0.073) 0.926 43.117 ( 0.477 -0.791 0.073) 0.926 43.242 ( -5.006 -4.757 -5.141) 8.609 43.242 ( 5.006 -4.757 -5.141) 8.609 ======================= Grid point 125 (23/24) ======================= q-point: (-0.50 -0.50 0.33) 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.517 ( -4.125 -5.935 -1.342) 7.351 1.517 ( -1.121 -5.593 -1.342) 5.860 1.517 ( 1.121 5.593 -1.342) 5.860 1.517 ( 4.125 5.935 -1.342) 7.351 1.791 ( -6.572 -6.133 2.275) 9.272 1.791 ( 5.831 -5.942 2.275) 8.631 1.791 ( -5.831 5.942 2.275) 8.631 1.791 ( 6.572 6.133 2.275) 9.272 2.046 ( -4.134 -3.249 -5.708) 7.761 2.046 ( 3.784 -3.140 -5.708) 7.534 2.046 ( -3.784 3.140 -5.708) 7.534 2.046 ( 4.134 3.249 -5.708) 7.761 2.497 ( -2.607 -2.318 1.322) 3.730 2.497 ( 2.540 -2.299 1.322) 3.672 2.497 ( -2.540 2.299 1.322) 3.672 2.497 ( 2.607 2.318 1.322) 3.730 3.036 ( -12.855 -12.628 7.935) 19.690 3.036 ( 12.814 -12.617 7.935) 19.656 3.036 ( -12.814 12.617 7.935) 19.656 3.036 ( 12.855 12.628 7.935) 19.690 3.500 ( -4.222 -3.861 6.519) 8.674 3.500 ( 1.999 -3.384 6.519) 7.613 3.500 ( -1.999 3.384 6.519) 7.613 3.500 ( 4.222 3.861 6.519) 8.674 3.641 ( -5.983 -5.489 -6.403) 10.341 3.641 ( 3.608 -4.943 -6.403) 8.857 3.641 ( -3.608 4.943 -6.403) 8.857 3.641 ( 5.983 5.489 -6.403) 10.341 3.928 ( -1.551 -2.062 -2.875) 3.863 3.928 ( 0.050 -1.910 -2.875) 3.453 3.928 ( -0.050 1.910 -2.875) 3.453 3.928 ( 1.551 2.062 -2.875) 3.863 4.262 ( -3.216 -3.768 -1.046) 5.063 4.262 ( 3.214 -3.768 -1.046) 5.062 4.262 ( -3.214 3.768 -1.046) 5.062 4.262 ( 3.216 3.768 -1.046) 5.063 4.520 ( -2.075 -2.571 4.159) 5.311 4.520 ( -0.738 -2.381 4.159) 4.848 4.520 ( 0.738 2.381 4.159) 4.848 4.520 ( 2.075 2.571 4.159) 5.311 4.626 ( -0.461 -2.101 -1.012) 2.378 4.626 ( 0.358 -2.096 -1.012) 2.355 4.626 ( -0.358 2.096 -1.012) 2.355 4.626 ( 0.461 2.101 -1.012) 2.378 4.730 ( -1.432 -0.777 -4.795) 5.065 4.730 ( 0.072 -0.305 -4.795) 4.806 4.730 ( -0.072 0.305 -4.795) 4.806 4.730 ( 1.432 0.777 -4.795) 5.065 4.964 ( -1.305 -1.608 1.050) 2.321 4.964 ( 1.079 -1.565 1.050) 2.172 4.964 ( -1.079 1.565 1.050) 2.172 4.964 ( 1.305 1.608 1.050) 2.321 5.311 ( -0.994 -0.969 -2.099) 2.517 5.311 ( 0.978 -0.964 -2.099) 2.509 5.311 ( -0.978 0.964 -2.099) 2.509 5.311 ( 0.994 0.969 -2.099) 2.517 5.958 ( -0.744 -0.754 1.141) 1.557 5.958 ( 0.737 -0.752 1.141) 1.553 5.958 ( -0.737 0.752 1.141) 1.553 5.958 ( 0.744 0.754 1.141) 1.557 21.464 ( -0.098 -0.185 0.454) 0.499 21.464 ( -0.011 -0.178 0.454) 0.487 21.464 ( 0.011 0.178 0.454) 0.487 21.464 ( 0.098 0.185 0.454) 0.499 21.501 ( -0.458 -0.797 0.657) 1.130 21.501 ( 0.366 -0.785 0.657) 1.087 21.501 ( -0.366 0.785 0.657) 1.087 21.501 ( 0.458 0.797 0.657) 1.130 21.513 ( -0.188 -0.571 0.238) 0.647 21.513 ( 0.112 -0.566 0.238) 0.624 21.513 ( -0.112 0.566 0.238) 0.624 21.513 ( 0.188 0.571 0.238) 0.647 21.597 ( -0.651 -0.699 -1.109) 1.463 21.597 ( 0.381 -0.647 -1.109) 1.339 21.597 ( -0.381 0.647 -1.109) 1.339 21.597 ( 0.651 0.699 -1.109) 1.463 23.731 ( -0.041 -0.044 -0.026) 0.065 23.731 ( 0.030 -0.041 -0.026) 0.057 23.731 ( -0.030 0.041 -0.026) 0.057 23.731 ( 0.041 0.044 -0.026) 0.065 23.782 ( -0.091 -0.086 0.031) 0.129 23.782 ( 0.064 -0.079 0.031) 0.106 23.782 ( -0.064 0.079 0.031) 0.106 23.782 ( 0.091 0.086 0.031) 0.129 32.074 ( -0.333 -0.361 0.432) 0.654 32.074 ( 0.278 -0.349 0.432) 0.621 32.074 ( -0.278 0.349 0.432) 0.621 32.074 ( 0.333 0.361 0.432) 0.654 32.095 ( -0.402 -0.414 -0.096) 0.586 32.095 ( 0.361 -0.405 -0.096) 0.551 32.095 ( -0.361 0.405 -0.096) 0.551 32.095 ( 0.402 0.414 -0.096) 0.586 42.038 ( -1.699 -3.621 5.116) 6.494 42.038 ( -0.740 -3.540 5.116) 6.265 42.038 ( 0.740 3.540 5.116) 6.265 42.038 ( 1.699 3.621 5.116) 6.494 42.437 ( -2.119 -2.817 -1.549) 3.850 42.437 ( -0.572 -2.625 -1.549) 3.102 42.437 ( 0.572 2.625 -1.549) 3.102 42.437 ( 2.119 2.817 -1.549) 3.850 42.772 ( -2.800 -3.549 0.127) 4.522 42.772 ( 0.069 -3.262 0.127) 3.265 42.772 ( -0.069 3.262 0.127) 3.265 42.772 ( 2.800 3.549 0.127) 4.522 43.151 ( -3.260 -3.592 -3.911) 6.231 43.151 ( 3.241 -3.588 -3.911) 6.219 43.151 ( -3.241 3.588 -3.911) 6.219 43.151 ( 3.260 3.592 -3.911) 6.231 ======================= Grid point 201 (24/24) ======================= 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 Number of triplets: 12 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.493 ( 0.000 0.000 0.000) 0.000 1.493 ( 0.000 0.000 0.000) 0.000 1.493 ( 0.000 0.000 0.000) 0.000 1.493 ( 0.000 0.000 0.000) 0.000 1.853 ( -0.000 -0.000 -0.000) 0.000 1.853 ( 0.000 0.000 0.000) 0.000 1.853 ( 0.000 0.000 0.000) 0.000 1.853 ( 0.000 0.000 0.000) 0.000 1.951 ( 0.000 0.000 0.000) 0.000 1.951 ( 0.000 0.000 0.000) 0.000 1.951 ( 0.000 0.000 0.000) 0.000 1.951 ( 0.000 0.000 0.000) 0.000 2.512 ( 0.000 0.000 0.000) 0.000 2.512 ( 0.000 0.000 0.000) 0.000 2.512 ( 0.000 0.000 0.000) 0.000 2.512 ( 0.000 0.000 0.000) 0.000 3.158 ( 0.000 0.000 0.000) 0.000 3.158 ( 0.000 0.000 0.000) 0.000 3.158 ( 0.000 0.000 0.000) 0.000 3.158 ( 0.000 0.000 0.000) 0.000 3.493 ( -0.000 -0.000 -0.000) 0.000 3.493 ( 0.000 0.000 0.000) 0.000 3.493 ( 0.000 0.000 0.000) 0.000 3.493 ( 0.000 0.000 0.000) 0.000 3.628 ( 0.000 0.000 0.000) 0.000 3.628 ( 0.000 0.000 0.000) 0.000 3.628 ( 0.000 0.000 0.000) 0.000 3.628 ( 0.000 0.000 0.000) 0.000 3.888 ( 0.000 0.000 0.000) 0.000 3.888 ( 0.000 0.000 0.000) 0.000 3.888 ( 0.000 0.000 0.000) 0.000 3.888 ( 0.000 0.000 0.000) 0.000 4.246 ( 0.000 0.000 0.000) 0.000 4.246 ( 0.000 0.000 0.000) 0.000 4.246 ( 0.000 0.000 0.000) 0.000 4.246 ( 0.000 0.000 0.000) 0.000 4.582 ( 0.000 0.000 0.000) 0.000 4.582 ( 0.000 0.000 0.000) 0.000 4.582 ( 0.000 0.000 0.000) 0.000 4.582 ( 0.000 0.000 0.000) 0.000 4.629 ( 0.000 0.000 0.000) 0.000 4.629 ( 0.000 0.000 0.000) 0.000 4.629 ( 0.000 0.000 0.000) 0.000 4.629 ( 0.000 0.000 0.000) 0.000 4.648 ( 0.000 0.000 0.000) 0.000 4.648 ( 0.000 0.000 0.000) 0.000 4.648 ( 0.000 0.000 0.000) 0.000 4.648 ( 0.000 0.000 0.000) 0.000 4.977 ( 0.000 0.000 0.000) 0.000 4.977 ( 0.000 0.000 0.000) 0.000 4.977 ( 0.000 0.000 0.000) 0.000 4.977 ( 0.000 0.000 0.000) 0.000 5.286 ( 0.000 0.000 0.000) 0.000 5.286 ( 0.000 0.000 0.000) 0.000 5.286 ( 0.000 0.000 0.000) 0.000 5.286 ( 0.000 0.000 0.000) 0.000 5.970 ( 0.000 0.000 0.000) 0.000 5.970 ( 0.000 0.000 0.000) 0.000 5.970 ( 0.000 0.000 0.000) 0.000 5.970 ( 0.000 0.000 0.000) 0.000 21.469 ( 0.000 0.000 0.000) 0.000 21.469 ( 0.000 0.000 0.000) 0.000 21.469 ( 0.000 0.000 0.000) 0.000 21.469 ( 0.000 0.000 0.000) 0.000 21.509 ( 0.000 0.000 0.000) 0.000 21.509 ( 0.000 0.000 0.000) 0.000 21.509 ( 0.000 0.000 0.000) 0.000 21.509 ( 0.000 0.000 0.000) 0.000 21.516 ( 0.000 0.000 0.000) 0.000 21.516 ( 0.000 0.000 0.000) 0.000 21.516 ( 0.000 0.000 0.000) 0.000 21.516 ( 0.000 0.000 0.000) 0.000 21.583 ( 0.000 0.000 0.000) 0.000 21.583 ( 0.000 0.000 0.000) 0.000 21.583 ( 0.000 0.000 0.000) 0.000 21.583 ( 0.000 0.000 0.000) 0.000 23.731 ( 0.000 0.000 0.000) 0.000 23.731 ( 0.000 0.000 0.000) 0.000 23.731 ( 0.000 0.000 0.000) 0.000 23.731 ( 0.000 0.000 0.000) 0.000 23.783 ( 0.000 0.000 0.000) 0.000 23.783 ( 0.000 0.000 0.000) 0.000 23.783 ( 0.000 0.000 0.000) 0.000 23.783 ( 0.000 0.000 0.000) 0.000 32.080 ( 0.000 0.000 0.000) 0.000 32.080 ( 0.000 0.000 0.000) 0.000 32.080 ( 0.000 0.000 0.000) 0.000 32.080 ( 0.000 0.000 0.000) 0.000 32.093 ( -0.000 -0.000 -0.000) 0.000 32.093 ( 0.000 0.000 0.000) 0.000 32.093 ( 0.000 0.000 0.000) 0.000 32.093 ( 0.000 0.000 0.000) 0.000 42.101 ( 0.000 0.000 0.000) 0.000 42.101 ( 0.000 0.000 0.000) 0.000 42.101 ( 0.000 0.000 0.000) 0.000 42.101 ( 0.000 0.000 0.000) 0.000 42.415 ( 0.000 0.000 0.000) 0.000 42.415 ( 0.000 0.000 0.000) 0.000 42.415 ( 0.000 0.000 0.000) 0.000 42.415 ( 0.000 0.000 0.000) 0.000 42.775 ( 0.000 0.000 0.000) 0.000 42.775 ( 0.000 0.000 0.000) 0.000 42.775 ( 0.000 0.000 0.000) 0.000 42.775 ( 0.000 0.000 0.000) 0.000 43.104 ( 0.000 0.000 0.000) 0.000 43.104 ( 0.000 0.000 0.000) 0.000 43.104 ( 0.000 0.000 0.000) 0.000 43.104 ( 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 3/23328 10.0 149.174 149.174 149.174 0.000 0.000 -0.000 3/23328 20.0 33.600 33.600 33.600 0.000 0.000 0.000 3/23328 30.0 13.746 13.746 13.746 0.000 0.000 0.000 3/23328 40.0 7.465 7.465 7.465 0.000 0.000 0.000 3/23328 50.0 4.863 4.863 4.863 0.000 0.000 0.000 3/23328 60.0 3.556 3.556 3.556 0.000 0.000 0.000 3/23328 70.0 2.797 2.797 2.797 0.000 0.000 0.000 3/23328 80.0 2.309 2.309 2.309 0.000 0.000 0.000 3/23328 90.0 1.971 1.971 1.971 0.000 0.000 0.000 3/23328 100.0 1.722 1.722 1.722 0.000 0.000 0.000 3/23328 110.0 1.531 1.531 1.531 0.000 0.000 0.000 3/23328 120.0 1.380 1.380 1.380 0.000 0.000 0.000 3/23328 130.0 1.258 1.258 1.258 0.000 0.000 0.000 3/23328 140.0 1.156 1.156 1.156 0.000 0.000 0.000 3/23328 150.0 1.070 1.070 1.070 0.000 0.000 0.000 3/23328 160.0 0.997 0.997 0.997 0.000 0.000 0.000 3/23328 170.0 0.933 0.933 0.933 0.000 0.000 0.000 3/23328 180.0 0.877 0.877 0.877 0.000 0.000 0.000 3/23328 190.0 0.828 0.828 0.828 0.000 0.000 0.000 3/23328 200.0 0.785 0.785 0.785 0.000 0.000 0.000 3/23328 210.0 0.746 0.746 0.746 0.000 0.000 0.000 3/23328 220.0 0.711 0.711 0.711 0.000 0.000 0.000 3/23328 230.0 0.679 0.679 0.679 0.000 0.000 0.000 3/23328 240.0 0.651 0.651 0.651 0.000 0.000 0.000 3/23328 250.0 0.625 0.625 0.625 0.000 0.000 0.000 3/23328 260.0 0.601 0.601 0.601 0.000 0.000 0.000 3/23328 270.0 0.579 0.579 0.579 0.000 0.000 0.000 3/23328 280.0 0.559 0.559 0.559 0.000 0.000 0.000 3/23328 290.0 0.540 0.540 0.540 0.000 0.000 0.000 3/23328 300.0 0.523 0.523 0.523 0.000 0.000 0.000 3/23328 310.0 0.507 0.507 0.507 0.000 0.000 0.000 3/23328 320.0 0.493 0.493 0.493 0.000 0.000 0.000 3/23328 330.0 0.479 0.479 0.479 0.000 0.000 0.000 3/23328 340.0 0.466 0.466 0.466 0.000 0.000 0.000 3/23328 350.0 0.454 0.454 0.454 0.000 0.000 0.000 3/23328 360.0 0.443 0.443 0.443 0.000 0.000 0.000 3/23328 370.0 0.432 0.432 0.432 0.000 0.000 0.000 3/23328 380.0 0.422 0.422 0.422 0.000 0.000 0.000 3/23328 390.0 0.412 0.412 0.412 0.000 0.000 0.000 3/23328 400.0 0.403 0.403 0.403 0.000 0.000 0.000 3/23328 410.0 0.395 0.395 0.395 0.000 0.000 0.000 3/23328 420.0 0.387 0.387 0.387 0.000 0.000 0.000 3/23328 430.0 0.379 0.379 0.379 0.000 0.000 0.000 3/23328 440.0 0.372 0.372 0.372 0.000 0.000 0.000 3/23328 450.0 0.365 0.365 0.365 0.000 0.000 0.000 3/23328 460.0 0.358 0.358 0.358 0.000 0.000 0.000 3/23328 470.0 0.352 0.352 0.352 0.000 0.000 0.000 3/23328 480.0 0.346 0.346 0.346 0.000 0.000 0.000 3/23328 490.0 0.340 0.340 0.340 0.000 0.000 0.000 3/23328 500.0 0.334 0.334 0.334 0.000 0.000 0.000 3/23328 510.0 0.329 0.329 0.329 0.000 0.000 0.000 3/23328 520.0 0.324 0.324 0.324 0.000 0.000 0.000 3/23328 530.0 0.319 0.319 0.319 0.000 0.000 0.000 3/23328 540.0 0.314 0.314 0.314 0.000 0.000 0.000 3/23328 550.0 0.309 0.309 0.309 0.000 0.000 0.000 3/23328 560.0 0.304 0.304 0.304 0.000 0.000 0.000 3/23328 570.0 0.300 0.300 0.300 0.000 0.000 0.000 3/23328 580.0 0.296 0.296 0.296 0.000 0.000 0.000 3/23328 590.0 0.292 0.292 0.292 0.000 0.000 0.000 3/23328 600.0 0.288 0.288 0.288 0.000 0.000 0.000 3/23328 610.0 0.284 0.284 0.284 0.000 0.000 0.000 3/23328 620.0 0.280 0.280 0.280 0.000 0.000 0.000 3/23328 630.0 0.276 0.276 0.276 0.000 0.000 0.000 3/23328 640.0 0.273 0.273 0.273 0.000 0.000 0.000 3/23328 650.0 0.269 0.269 0.269 0.000 0.000 0.000 3/23328 660.0 0.266 0.266 0.266 0.000 0.000 0.000 3/23328 670.0 0.263 0.263 0.263 0.000 0.000 0.000 3/23328 680.0 0.260 0.260 0.260 0.000 0.000 0.000 3/23328 690.0 0.256 0.256 0.256 0.000 0.000 0.000 3/23328 700.0 0.253 0.253 0.253 0.000 0.000 0.000 3/23328 710.0 0.250 0.250 0.250 0.000 0.000 0.000 3/23328 720.0 0.248 0.248 0.248 0.000 0.000 0.000 3/23328 730.0 0.245 0.245 0.245 0.000 0.000 0.000 3/23328 740.0 0.242 0.242 0.242 0.000 0.000 0.000 3/23328 750.0 0.239 0.239 0.239 0.000 0.000 0.000 3/23328 760.0 0.237 0.237 0.237 0.000 0.000 0.000 3/23328 770.0 0.234 0.234 0.234 0.000 0.000 0.000 3/23328 780.0 0.232 0.232 0.232 0.000 0.000 0.000 3/23328 790.0 0.229 0.229 0.229 0.000 0.000 0.000 3/23328 800.0 0.227 0.227 0.227 0.000 0.000 0.000 3/23328 810.0 0.224 0.224 0.224 0.000 0.000 0.000 3/23328 820.0 0.222 0.222 0.222 0.000 0.000 0.000 3/23328 830.0 0.220 0.220 0.220 0.000 0.000 0.000 3/23328 840.0 0.218 0.218 0.218 0.000 0.000 0.000 3/23328 850.0 0.215 0.215 0.215 0.000 0.000 0.000 3/23328 860.0 0.213 0.213 0.213 0.000 0.000 0.000 3/23328 870.0 0.211 0.211 0.211 0.000 0.000 0.000 3/23328 880.0 0.209 0.209 0.209 0.000 0.000 0.000 3/23328 890.0 0.207 0.207 0.207 0.000 0.000 0.000 3/23328 900.0 0.205 0.205 0.205 0.000 0.000 0.000 3/23328 910.0 0.203 0.203 0.203 0.000 0.000 0.000 3/23328 920.0 0.201 0.201 0.201 0.000 0.000 0.000 3/23328 930.0 0.199 0.199 0.199 0.000 0.000 0.000 3/23328 940.0 0.198 0.198 0.198 0.000 0.000 0.000 3/23328 950.0 0.196 0.196 0.196 0.000 0.000 0.000 3/23328 960.0 0.194 0.194 0.194 0.000 0.000 0.000 3/23328 970.0 0.192 0.192 0.192 0.000 0.000 0.000 3/23328 980.0 0.191 0.191 0.191 0.000 0.000 0.000 3/23328 990.0 0.189 0.189 0.189 0.000 0.000 0.000 3/23328 1000.0 0.187 0.187 0.187 0.000 0.000 0.000 3/23328 Thermal conductivity related properties were written into "kappa-m666.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 20:12:42]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|