----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 22:24:19]------------------------- 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.392546255000000 4.392546255000000 4.392546255000000 b 4.392546255000000 -4.392546255000000 4.392546255000000 c 4.392546255000000 4.392546255000000 -4.392546255000000 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 *2 O 0.72219867479946 0.26846474721605 0.26846474721605 15.999 3 O 0.73153525278395 0.45373392758342 0.00000000000000 15.999 4 O 0.73153525278395 0.00000000000000 0.45373392758342 15.999 5 O 0.54626607241659 0.27780132520054 0.54626607241659 15.999 6 O 0.54626607241659 0.54626607241659 0.27780132520054 15.999 7 O 0.26846474721605 0.26846474721605 0.72219867479946 15.999 8 O 0.45373392758342 0.73153525278395 0.00000000000000 15.999 9 O 0.45373392758342 0.00000000000000 0.73153525278395 15.999 10 O 0.26846474721605 0.72219867479946 0.26846474721605 15.999 11 O 0.27780132520054 0.54626607241659 0.54626607241659 15.999 12 O 0.00000000000000 0.45373392758342 0.73153525278395 15.999 13 O 0.00000000000000 0.73153525278395 0.45373392758342 15.999 *14 Al 0.75000000000000 0.50000000000000 0.25000000000000 26.982 15 Al 0.50000000000000 0.25000000000000 0.75000000000000 26.982 16 Al 0.50000000000000 0.75000000000000 0.25000000000000 26.982 17 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 18 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 19 Al 0.25000000000000 0.50000000000000 0.75000000000000 26.982 *20 Ca 0.30589995671968 0.30589995671968 0.30589995671968 40.078 21 Ca 0.00000000000000 0.69410004328032 0.00000000000000 40.078 22 Ca 0.00000000000000 0.00000000000000 0.69410004328032 40.078 23 Ca 0.69410004328032 0.00000000000000 0.00000000000000 40.078 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.785092510000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.785092510000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.785092510000000 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 *2 O 0.40736540981632 0.86109933739973 0.86109933739973 15.999 > 2 3 O 0.86109933739973 0.13890066260027 0.59263459018368 15.999 > 3 4 O 0.36109933739973 0.09263459018368 0.63890066260027 15.999 > 4 5 O 0.13890066260027 0.40736540981632 0.13890066260027 15.999 > 5 6 O 0.13890066260027 0.13890066260027 0.40736540981632 15.999 > 6 7 O 0.36109933739973 0.36109933739973 0.90736540981632 15.999 > 7 8 O 0.13890066260027 0.86109933739973 0.59263459018368 15.999 > 8 9 O 0.13890066260027 0.59263459018368 0.86109933739973 15.999 > 9 10 O 0.86109933739973 0.40736540981632 0.86109933739973 15.999 > 10 11 O 0.40736540981632 0.13890066260027 0.13890066260027 15.999 > 11 12 O 0.59263459018368 0.13890066260027 0.86109933739973 15.999 > 12 13 O 0.09263459018368 0.36109933739973 0.63890066260027 15.999 > 13 14 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 15 O 0.90736540981632 0.36109933739973 0.36109933739973 15.999 > 2 16 O 0.36109933739973 0.63890066260027 0.09263459018368 15.999 > 3 17 O 0.86109933739973 0.59263459018368 0.13890066260027 15.999 > 4 18 O 0.63890066260027 0.90736540981632 0.63890066260027 15.999 > 5 19 O 0.63890066260027 0.63890066260027 0.90736540981632 15.999 > 6 20 O 0.86109933739973 0.86109933739973 0.40736540981632 15.999 > 7 21 O 0.63890066260027 0.36109933739973 0.09263459018368 15.999 > 8 22 O 0.63890066260027 0.09263459018368 0.36109933739973 15.999 > 9 23 O 0.36109933739973 0.90736540981632 0.36109933739973 15.999 > 10 24 O 0.90736540981632 0.63890066260027 0.63890066260027 15.999 > 11 25 O 0.09263459018368 0.63890066260027 0.36109933739973 15.999 > 12 26 O 0.59263459018368 0.86109933739973 0.13890066260027 15.999 > 13 *27 Al 0.00000000000000 0.25000000000000 0.50000000000000 26.982 > 14 28 Al 0.25000000000000 0.50000000000000 0.00000000000000 26.982 > 15 29 Al 0.25000000000000 0.00000000000000 0.50000000000000 26.982 > 16 30 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 17 31 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 18 32 Al 0.50000000000000 0.25000000000000 0.00000000000000 26.982 > 19 33 Al 0.50000000000000 0.75000000000000 0.00000000000000 26.982 > 14 34 Al 0.75000000000000 0.00000000000000 0.50000000000000 26.982 > 15 35 Al 0.75000000000000 0.50000000000000 0.00000000000000 26.982 > 16 36 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 17 37 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 18 38 Al 0.00000000000000 0.75000000000000 0.50000000000000 26.982 > 19 *39 Ca 0.15294997835984 0.15294997835984 0.15294997835984 40.078 > 20 40 Ca 0.84705002164016 0.15294997835984 0.84705002164016 40.078 > 21 41 Ca 0.34705002164016 0.34705002164016 0.65294997835984 40.078 > 22 42 Ca 0.15294997835984 0.84705002164016 0.84705002164016 40.078 > 23 43 Ca 0.65294997835984 0.65294997835984 0.65294997835984 40.078 > 20 44 Ca 0.34705002164016 0.65294997835984 0.34705002164016 40.078 > 21 45 Ca 0.84705002164016 0.84705002164016 0.15294997835984 40.078 > 22 46 Ca 0.65294997835984 0.34705002164016 0.34705002164016 40.078 > 23 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.785092510000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.785092510000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.785092510000000 Atomic positions (fractional): *1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 *2 O 0.40736540981632 0.86109933739973 0.86109933739973 15.999 > 2 3 O 0.86109933739973 0.13890066260027 0.59263459018368 15.999 > 3 4 O 0.36109933739973 0.09263459018368 0.63890066260027 15.999 > 4 5 O 0.13890066260027 0.40736540981632 0.13890066260027 15.999 > 5 6 O 0.13890066260027 0.13890066260027 0.40736540981632 15.999 > 6 7 O 0.36109933739973 0.36109933739973 0.90736540981632 15.999 > 7 8 O 0.13890066260027 0.86109933739973 0.59263459018368 15.999 > 8 9 O 0.13890066260027 0.59263459018368 0.86109933739973 15.999 > 9 10 O 0.86109933739973 0.40736540981632 0.86109933739973 15.999 > 10 11 O 0.40736540981632 0.13890066260027 0.13890066260027 15.999 > 11 12 O 0.59263459018368 0.13890066260027 0.86109933739973 15.999 > 12 13 O 0.09263459018368 0.36109933739973 0.63890066260027 15.999 > 13 14 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 15 O 0.90736540981632 0.36109933739973 0.36109933739973 15.999 > 2 16 O 0.36109933739973 0.63890066260027 0.09263459018368 15.999 > 3 17 O 0.86109933739973 0.59263459018368 0.13890066260027 15.999 > 4 18 O 0.63890066260027 0.90736540981632 0.63890066260027 15.999 > 5 19 O 0.63890066260027 0.63890066260027 0.90736540981632 15.999 > 6 20 O 0.86109933739973 0.86109933739973 0.40736540981632 15.999 > 7 21 O 0.63890066260027 0.36109933739973 0.09263459018368 15.999 > 8 22 O 0.63890066260027 0.09263459018368 0.36109933739973 15.999 > 9 23 O 0.36109933739973 0.90736540981632 0.36109933739973 15.999 > 10 24 O 0.90736540981632 0.63890066260027 0.63890066260027 15.999 > 11 25 O 0.09263459018368 0.63890066260027 0.36109933739973 15.999 > 12 26 O 0.59263459018368 0.86109933739973 0.13890066260027 15.999 > 13 *27 Al 0.00000000000000 0.25000000000000 0.50000000000000 26.982 > 14 28 Al 0.25000000000000 0.50000000000000 0.00000000000000 26.982 > 15 29 Al 0.25000000000000 0.00000000000000 0.50000000000000 26.982 > 16 30 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 17 31 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 18 32 Al 0.50000000000000 0.25000000000000 0.00000000000000 26.982 > 19 33 Al 0.50000000000000 0.75000000000000 0.00000000000000 26.982 > 14 34 Al 0.75000000000000 0.00000000000000 0.50000000000000 26.982 > 15 35 Al 0.75000000000000 0.50000000000000 0.00000000000000 26.982 > 16 36 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 17 37 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 18 38 Al 0.00000000000000 0.75000000000000 0.50000000000000 26.982 > 19 *39 Ca 0.15294997835984 0.15294997835984 0.15294997835984 40.078 > 20 40 Ca 0.84705002164016 0.15294997835984 0.84705002164016 40.078 > 21 41 Ca 0.34705002164016 0.34705002164016 0.65294997835984 40.078 > 22 42 Ca 0.15294997835984 0.84705002164016 0.84705002164016 40.078 > 23 43 Ca 0.65294997835984 0.65294997835984 0.65294997835984 40.078 > 20 44 Ca 0.34705002164016 0.65294997835984 0.34705002164016 40.078 > 21 45 Ca 0.84705002164016 0.84705002164016 0.15294997835984 40.078 > 22 46 Ca 0.65294997835984 0.34705002164016 0.34705002164016 40.078 > 23 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.7650665 0.0000000 0.0000000 0.0000000 2.7650665 0.0000000 0.0000000 0.0000000 2.7650665 -------------------------- Born effective charges -------------------------- 1 O -2.0493292 -0.0000000 0.0000000 -0.0000000 -2.0493292 0.0000000 0.0000000 0.0000000 -2.0493292 2 O -1.9121068 -0.0543000 -0.0543000 -0.0603367 -1.7247110 0.4774216 -0.0603367 0.4774216 -1.7247110 3 O -1.7247110 -0.4774216 0.0603367 -0.4774216 -1.7247110 -0.0603367 0.0543000 -0.0543000 -1.9121068 4 O -1.7247110 0.0603367 -0.4774216 0.0543000 -1.9121068 -0.0543000 -0.4774216 -0.0603367 -1.7247110 5 O -1.7247110 0.0603367 0.4774216 0.0543000 -1.9121068 0.0543000 0.4774216 0.0603367 -1.7247110 6 O -1.7247110 0.4774216 0.0603367 0.4774216 -1.7247110 0.0603367 0.0543000 0.0543000 -1.9121068 7 O -1.7247110 0.4774216 -0.0603367 0.4774216 -1.7247110 -0.0603367 -0.0543000 -0.0543000 -1.9121068 8 O -1.7247110 -0.4774216 -0.0603367 -0.4774216 -1.7247110 0.0603367 -0.0543000 0.0543000 -1.9121068 9 O -1.7247110 -0.0603367 -0.4774216 -0.0543000 -1.9121068 0.0543000 -0.4774216 0.0603367 -1.7247110 10 O -1.7247110 -0.0603367 0.4774216 -0.0543000 -1.9121068 -0.0543000 0.4774216 -0.0603367 -1.7247110 11 O -1.9121068 0.0543000 0.0543000 0.0603367 -1.7247110 0.4774216 0.0603367 0.4774216 -1.7247110 12 O -1.9121068 -0.0543000 0.0543000 -0.0603367 -1.7247110 -0.4774216 0.0603367 -0.4774216 -1.7247110 13 O -1.9121068 0.0543000 -0.0543000 0.0603367 -1.7247110 -0.4774216 -0.0603367 -0.4774216 -1.7247110 14 Al 2.3811815 -0.0000000 -0.0045656 -0.0000000 2.5353164 0.0000000 0.0045656 0.0000000 2.3811815 15 Al 2.5353164 -0.0000000 0.0000000 -0.0000000 2.3811815 0.0045656 0.0000000 -0.0045656 2.3811815 16 Al 2.5353164 -0.0000000 0.0000000 -0.0000000 2.3811815 -0.0045656 0.0000000 0.0045656 2.3811815 17 Al 2.3811815 0.0045656 0.0000000 -0.0045656 2.3811815 0.0000000 0.0000000 0.0000000 2.5353164 18 Al 2.3811815 -0.0045656 0.0000000 0.0045656 2.3811815 0.0000000 0.0000000 0.0000000 2.5353164 19 Al 2.3811815 -0.0000000 0.0045656 -0.0000000 2.5353164 0.0000000 -0.0045656 0.0000000 2.3811815 20 Ca 2.2250215 0.0302622 0.0302622 0.0302622 2.2250215 0.0302622 0.0302622 0.0302622 2.2250215 21 Ca 2.2250215 -0.0302622 0.0302622 -0.0302622 2.2250215 -0.0302622 0.0302622 -0.0302622 2.2250215 22 Ca 2.2250215 0.0302622 -0.0302622 0.0302622 2.2250215 -0.0302622 -0.0302622 -0.0302622 2.2250215 23 Ca 2.2250215 -0.0302622 -0.0302622 -0.0302622 2.2250215 0.0302622 -0.0302622 0.0302622 2.2250215 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 138/138 Permutation basis: 5721/5721 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 235 Number of blocks in projector: 235 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 140 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 95 Use standard eigh solver. Tree of FC basis block matrices: - (235, 224), data: False |-- (95, 89), data: True |-- (140, 135), data: True ----- Solver_atoms: 1 -- 46 / 46 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 160 - Time: 0.174 Solver_block: 160 / 160 - Time: 0.079 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.256 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 138/138 Permutation basis: 5721/5721 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 235 Number of blocks in projector: 235 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 140 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 95 Use standard eigh solver. Tree of FC basis block matrices: - (235, 224), data: False |-- (95, 89), data: True |-- (140, 135), data: True Max drift after symmetrization by symfc projector: -0.00000000 (xx) -0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 22:24:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:24:24]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.392546255000000 4.392546255000000 4.392546255000000 b 4.392546255000000 -4.392546255000000 4.392546255000000 c 4.392546255000000 4.392546255000000 -4.392546255000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 2 O 0.72219867479946 0.26846474721605 0.26846474721605 15.999 3 O 0.73153525278395 0.45373392758342 0.00000000000000 15.999 4 O 0.73153525278395 0.00000000000000 0.45373392758342 15.999 5 O 0.54626607241659 0.27780132520054 0.54626607241659 15.999 6 O 0.54626607241659 0.54626607241659 0.27780132520054 15.999 7 O 0.26846474721605 0.26846474721605 0.72219867479946 15.999 8 O 0.45373392758342 0.73153525278395 0.00000000000000 15.999 9 O 0.45373392758342 0.00000000000000 0.73153525278395 15.999 10 O 0.26846474721605 0.72219867479946 0.26846474721605 15.999 11 O 0.27780132520054 0.54626607241659 0.54626607241659 15.999 12 O 0.00000000000000 0.45373392758342 0.73153525278395 15.999 13 O 0.00000000000000 0.73153525278395 0.45373392758342 15.999 14 Al 0.75000000000000 0.50000000000000 0.25000000000000 26.982 15 Al 0.50000000000000 0.25000000000000 0.75000000000000 26.982 16 Al 0.50000000000000 0.75000000000000 0.25000000000000 26.982 17 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 18 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 19 Al 0.25000000000000 0.50000000000000 0.75000000000000 26.982 20 Ca 0.30589995671968 0.30589995671968 0.30589995671968 40.078 21 Ca 0.00000000000000 0.69410004328032 0.00000000000000 40.078 22 Ca 0.00000000000000 0.00000000000000 0.69410004328032 40.078 23 Ca 0.69410004328032 0.00000000000000 0.00000000000000 40.078 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.785092510000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.785092510000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.785092510000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.40736540981632 0.86109933739973 0.86109933739973 15.999 > 2 3 O 0.86109933739973 0.13890066260027 0.59263459018368 15.999 > 3 4 O 0.36109933739973 0.09263459018368 0.63890066260027 15.999 > 4 5 O 0.13890066260027 0.40736540981632 0.13890066260027 15.999 > 5 6 O 0.13890066260027 0.13890066260027 0.40736540981632 15.999 > 6 7 O 0.36109933739973 0.36109933739973 0.90736540981632 15.999 > 7 8 O 0.13890066260027 0.86109933739973 0.59263459018368 15.999 > 8 9 O 0.13890066260027 0.59263459018368 0.86109933739973 15.999 > 9 10 O 0.86109933739973 0.40736540981632 0.86109933739973 15.999 > 10 11 O 0.40736540981632 0.13890066260027 0.13890066260027 15.999 > 11 12 O 0.59263459018368 0.13890066260027 0.86109933739973 15.999 > 12 13 O 0.09263459018368 0.36109933739973 0.63890066260027 15.999 > 13 14 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 15 O 0.90736540981632 0.36109933739973 0.36109933739973 15.999 > 2 16 O 0.36109933739973 0.63890066260027 0.09263459018368 15.999 > 3 17 O 0.86109933739973 0.59263459018368 0.13890066260027 15.999 > 4 18 O 0.63890066260027 0.90736540981632 0.63890066260027 15.999 > 5 19 O 0.63890066260027 0.63890066260027 0.90736540981632 15.999 > 6 20 O 0.86109933739973 0.86109933739973 0.40736540981632 15.999 > 7 21 O 0.63890066260027 0.36109933739973 0.09263459018368 15.999 > 8 22 O 0.63890066260027 0.09263459018368 0.36109933739973 15.999 > 9 23 O 0.36109933739973 0.90736540981632 0.36109933739973 15.999 > 10 24 O 0.90736540981632 0.63890066260027 0.63890066260027 15.999 > 11 25 O 0.09263459018368 0.63890066260027 0.36109933739973 15.999 > 12 26 O 0.59263459018368 0.86109933739973 0.13890066260027 15.999 > 13 27 Al 0.00000000000000 0.25000000000000 0.50000000000000 26.982 > 27 28 Al 0.25000000000000 0.50000000000000 0.00000000000000 26.982 > 28 29 Al 0.25000000000000 0.00000000000000 0.50000000000000 26.982 > 29 30 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 30 31 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 31 32 Al 0.50000000000000 0.25000000000000 0.00000000000000 26.982 > 32 33 Al 0.50000000000000 0.75000000000000 0.00000000000000 26.982 > 27 34 Al 0.75000000000000 0.00000000000000 0.50000000000000 26.982 > 28 35 Al 0.75000000000000 0.50000000000000 0.00000000000000 26.982 > 29 36 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 30 37 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 31 38 Al 0.00000000000000 0.75000000000000 0.50000000000000 26.982 > 32 39 Ca 0.15294997835984 0.15294997835984 0.15294997835984 40.078 > 39 40 Ca 0.84705002164016 0.15294997835984 0.84705002164016 40.078 > 40 41 Ca 0.34705002164016 0.34705002164016 0.65294997835984 40.078 > 41 42 Ca 0.15294997835984 0.84705002164016 0.84705002164016 40.078 > 42 43 Ca 0.65294997835984 0.65294997835984 0.65294997835984 40.078 > 39 44 Ca 0.34705002164016 0.65294997835984 0.34705002164016 40.078 > 40 45 Ca 0.84705002164016 0.84705002164016 0.15294997835984 40.078 > 41 46 Ca 0.65294997835984 0.34705002164016 0.34705002164016 40.078 > 42 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.7650665 0.0000000 0.0000000 0.0000000 2.7650665 0.0000000 0.0000000 0.0000000 2.7650665 -------------------------- Born effective charges -------------------------- 1 O -2.0493292 -0.0000000 0.0000000 -0.0000000 -2.0493292 0.0000000 0.0000000 0.0000000 -2.0493292 2 O -1.9121068 -0.0543000 -0.0543000 -0.0603367 -1.7247110 0.4774216 -0.0603367 0.4774216 -1.7247110 3 O -1.7247110 -0.4774216 0.0603367 -0.4774216 -1.7247110 -0.0603367 0.0543000 -0.0543000 -1.9121068 4 O -1.7247110 0.0603367 -0.4774216 0.0543000 -1.9121068 -0.0543000 -0.4774216 -0.0603367 -1.7247110 5 O -1.7247110 0.0603367 0.4774216 0.0543000 -1.9121068 0.0543000 0.4774216 0.0603367 -1.7247110 6 O -1.7247110 0.4774216 0.0603367 0.4774216 -1.7247110 0.0603367 0.0543000 0.0543000 -1.9121068 7 O -1.7247110 0.4774216 -0.0603367 0.4774216 -1.7247110 -0.0603367 -0.0543000 -0.0543000 -1.9121068 8 O -1.7247110 -0.4774216 -0.0603367 -0.4774216 -1.7247110 0.0603367 -0.0543000 0.0543000 -1.9121068 9 O -1.7247110 -0.0603367 -0.4774216 -0.0543000 -1.9121068 0.0543000 -0.4774216 0.0603367 -1.7247110 10 O -1.7247110 -0.0603367 0.4774216 -0.0543000 -1.9121068 -0.0543000 0.4774216 -0.0603367 -1.7247110 11 O -1.9121068 0.0543000 0.0543000 0.0603367 -1.7247110 0.4774216 0.0603367 0.4774216 -1.7247110 12 O -1.9121068 -0.0543000 0.0543000 -0.0603367 -1.7247110 -0.4774216 0.0603367 -0.4774216 -1.7247110 13 O -1.9121068 0.0543000 -0.0543000 0.0603367 -1.7247110 -0.4774216 -0.0603367 -0.4774216 -1.7247110 14 Al 2.3811815 -0.0000000 -0.0045656 -0.0000000 2.5353164 0.0000000 0.0045656 0.0000000 2.3811815 15 Al 2.5353164 -0.0000000 0.0000000 -0.0000000 2.3811815 0.0045656 0.0000000 -0.0045656 2.3811815 16 Al 2.5353164 -0.0000000 0.0000000 -0.0000000 2.3811815 -0.0045656 0.0000000 0.0045656 2.3811815 17 Al 2.3811815 0.0045656 0.0000000 -0.0045656 2.3811815 0.0000000 0.0000000 0.0000000 2.5353164 18 Al 2.3811815 -0.0045656 0.0000000 0.0045656 2.3811815 0.0000000 0.0000000 0.0000000 2.5353164 19 Al 2.3811815 -0.0000000 0.0045656 -0.0000000 2.5353164 0.0000000 -0.0045656 0.0000000 2.3811815 20 Ca 2.2250215 0.0302622 0.0302622 0.0302622 2.2250215 0.0302622 0.0302622 0.0302622 2.2250215 21 Ca 2.2250215 -0.0302622 0.0302622 -0.0302622 2.2250215 -0.0302622 0.0302622 -0.0302622 2.2250215 22 Ca 2.2250215 0.0302622 -0.0302622 0.0302622 2.2250215 -0.0302622 -0.0302622 -0.0302622 2.2250215 23 Ca 2.2250215 -0.0302622 -0.0302622 -0.0302622 2.2250215 0.0302622 -0.0302622 0.0302622 2.2250215 ---------------------------------------------------------------------------- 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[ 2, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 27, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] Computing fc3[ 39, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yz) -0.00000000 (yz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:24:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 22:24:27]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-43m (217) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.392546255000000 4.392546255000000 4.392546255000000 b 4.392546255000000 -4.392546255000000 4.392546255000000 c 4.392546255000000 4.392546255000000 -4.392546255000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 2 O 0.72219867479946 0.26846474721605 0.26846474721605 15.999 3 O 0.73153525278395 0.45373392758342 0.00000000000000 15.999 4 O 0.73153525278395 0.00000000000000 0.45373392758342 15.999 5 O 0.54626607241659 0.27780132520054 0.54626607241659 15.999 6 O 0.54626607241659 0.54626607241659 0.27780132520054 15.999 7 O 0.26846474721605 0.26846474721605 0.72219867479946 15.999 8 O 0.45373392758342 0.73153525278395 0.00000000000000 15.999 9 O 0.45373392758342 0.00000000000000 0.73153525278395 15.999 10 O 0.26846474721605 0.72219867479946 0.26846474721605 15.999 11 O 0.27780132520054 0.54626607241659 0.54626607241659 15.999 12 O 0.00000000000000 0.45373392758342 0.73153525278395 15.999 13 O 0.00000000000000 0.73153525278395 0.45373392758342 15.999 14 Al 0.75000000000000 0.50000000000000 0.25000000000000 26.982 15 Al 0.50000000000000 0.25000000000000 0.75000000000000 26.982 16 Al 0.50000000000000 0.75000000000000 0.25000000000000 26.982 17 Al 0.25000000000000 0.75000000000000 0.50000000000000 26.982 18 Al 0.75000000000000 0.25000000000000 0.50000000000000 26.982 19 Al 0.25000000000000 0.50000000000000 0.75000000000000 26.982 20 Ca 0.30589995671968 0.30589995671968 0.30589995671968 40.078 21 Ca 0.00000000000000 0.69410004328032 0.00000000000000 40.078 22 Ca 0.00000000000000 0.00000000000000 0.69410004328032 40.078 23 Ca 0.69410004328032 0.00000000000000 0.00000000000000 40.078 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.785092510000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.785092510000000 0.000000000000000 c 0.000000000000000 0.000000000000000 8.785092510000000 Atomic positions (fractional): 1 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 1 2 O 0.40736540981632 0.86109933739973 0.86109933739973 15.999 > 2 3 O 0.86109933739973 0.13890066260027 0.59263459018368 15.999 > 3 4 O 0.36109933739973 0.09263459018368 0.63890066260027 15.999 > 4 5 O 0.13890066260027 0.40736540981632 0.13890066260027 15.999 > 5 6 O 0.13890066260027 0.13890066260027 0.40736540981632 15.999 > 6 7 O 0.36109933739973 0.36109933739973 0.90736540981632 15.999 > 7 8 O 0.13890066260027 0.86109933739973 0.59263459018368 15.999 > 8 9 O 0.13890066260027 0.59263459018368 0.86109933739973 15.999 > 9 10 O 0.86109933739973 0.40736540981632 0.86109933739973 15.999 > 10 11 O 0.40736540981632 0.13890066260027 0.13890066260027 15.999 > 11 12 O 0.59263459018368 0.13890066260027 0.86109933739973 15.999 > 12 13 O 0.09263459018368 0.36109933739973 0.63890066260027 15.999 > 13 14 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 1 15 O 0.90736540981632 0.36109933739973 0.36109933739973 15.999 > 2 16 O 0.36109933739973 0.63890066260027 0.09263459018368 15.999 > 3 17 O 0.86109933739973 0.59263459018368 0.13890066260027 15.999 > 4 18 O 0.63890066260027 0.90736540981632 0.63890066260027 15.999 > 5 19 O 0.63890066260027 0.63890066260027 0.90736540981632 15.999 > 6 20 O 0.86109933739973 0.86109933739973 0.40736540981632 15.999 > 7 21 O 0.63890066260027 0.36109933739973 0.09263459018368 15.999 > 8 22 O 0.63890066260027 0.09263459018368 0.36109933739973 15.999 > 9 23 O 0.36109933739973 0.90736540981632 0.36109933739973 15.999 > 10 24 O 0.90736540981632 0.63890066260027 0.63890066260027 15.999 > 11 25 O 0.09263459018368 0.63890066260027 0.36109933739973 15.999 > 12 26 O 0.59263459018368 0.86109933739973 0.13890066260027 15.999 > 13 27 Al 0.00000000000000 0.25000000000000 0.50000000000000 26.982 > 27 28 Al 0.25000000000000 0.50000000000000 0.00000000000000 26.982 > 28 29 Al 0.25000000000000 0.00000000000000 0.50000000000000 26.982 > 29 30 Al 0.00000000000000 0.50000000000000 0.75000000000000 26.982 > 30 31 Al 0.50000000000000 0.00000000000000 0.75000000000000 26.982 > 31 32 Al 0.50000000000000 0.25000000000000 0.00000000000000 26.982 > 32 33 Al 0.50000000000000 0.75000000000000 0.00000000000000 26.982 > 27 34 Al 0.75000000000000 0.00000000000000 0.50000000000000 26.982 > 28 35 Al 0.75000000000000 0.50000000000000 0.00000000000000 26.982 > 29 36 Al 0.50000000000000 0.00000000000000 0.25000000000000 26.982 > 30 37 Al 0.00000000000000 0.50000000000000 0.25000000000000 26.982 > 31 38 Al 0.00000000000000 0.75000000000000 0.50000000000000 26.982 > 32 39 Ca 0.15294997835984 0.15294997835984 0.15294997835984 40.078 > 39 40 Ca 0.84705002164016 0.15294997835984 0.84705002164016 40.078 > 40 41 Ca 0.34705002164016 0.34705002164016 0.65294997835984 40.078 > 41 42 Ca 0.15294997835984 0.84705002164016 0.84705002164016 40.078 > 42 43 Ca 0.65294997835984 0.65294997835984 0.65294997835984 40.078 > 39 44 Ca 0.34705002164016 0.65294997835984 0.34705002164016 40.078 > 40 45 Ca 0.84705002164016 0.84705002164016 0.15294997835984 40.078 > 41 46 Ca 0.65294997835984 0.34705002164016 0.34705002164016 40.078 > 42 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.7650665 0.0000000 0.0000000 0.0000000 2.7650665 0.0000000 0.0000000 0.0000000 2.7650665 -------------------------- Born effective charges -------------------------- 1 O -2.0493292 -0.0000000 0.0000000 -0.0000000 -2.0493292 0.0000000 0.0000000 0.0000000 -2.0493292 2 O -1.9121068 -0.0543000 -0.0543000 -0.0603367 -1.7247110 0.4774216 -0.0603367 0.4774216 -1.7247110 3 O -1.7247110 -0.4774216 0.0603367 -0.4774216 -1.7247110 -0.0603367 0.0543000 -0.0543000 -1.9121068 4 O -1.7247110 0.0603367 -0.4774216 0.0543000 -1.9121068 -0.0543000 -0.4774216 -0.0603367 -1.7247110 5 O -1.7247110 0.0603367 0.4774216 0.0543000 -1.9121068 0.0543000 0.4774216 0.0603367 -1.7247110 6 O -1.7247110 0.4774216 0.0603367 0.4774216 -1.7247110 0.0603367 0.0543000 0.0543000 -1.9121068 7 O -1.7247110 0.4774216 -0.0603367 0.4774216 -1.7247110 -0.0603367 -0.0543000 -0.0543000 -1.9121068 8 O -1.7247110 -0.4774216 -0.0603367 -0.4774216 -1.7247110 0.0603367 -0.0543000 0.0543000 -1.9121068 9 O -1.7247110 -0.0603367 -0.4774216 -0.0543000 -1.9121068 0.0543000 -0.4774216 0.0603367 -1.7247110 10 O -1.7247110 -0.0603367 0.4774216 -0.0543000 -1.9121068 -0.0543000 0.4774216 -0.0603367 -1.7247110 11 O -1.9121068 0.0543000 0.0543000 0.0603367 -1.7247110 0.4774216 0.0603367 0.4774216 -1.7247110 12 O -1.9121068 -0.0543000 0.0543000 -0.0603367 -1.7247110 -0.4774216 0.0603367 -0.4774216 -1.7247110 13 O -1.9121068 0.0543000 -0.0543000 0.0603367 -1.7247110 -0.4774216 -0.0603367 -0.4774216 -1.7247110 14 Al 2.3811815 -0.0000000 -0.0045656 -0.0000000 2.5353164 0.0000000 0.0045656 0.0000000 2.3811815 15 Al 2.5353164 -0.0000000 0.0000000 -0.0000000 2.3811815 0.0045656 0.0000000 -0.0045656 2.3811815 16 Al 2.5353164 -0.0000000 0.0000000 -0.0000000 2.3811815 -0.0045656 0.0000000 0.0045656 2.3811815 17 Al 2.3811815 0.0045656 0.0000000 -0.0045656 2.3811815 0.0000000 0.0000000 0.0000000 2.5353164 18 Al 2.3811815 -0.0045656 0.0000000 0.0045656 2.3811815 0.0000000 0.0000000 0.0000000 2.5353164 19 Al 2.3811815 -0.0000000 0.0045656 -0.0000000 2.5353164 0.0000000 -0.0045656 0.0000000 2.3811815 20 Ca 2.2250215 0.0302622 0.0302622 0.0302622 2.2250215 0.0302622 0.0302622 0.0302622 2.2250215 21 Ca 2.2250215 -0.0302622 0.0302622 -0.0302622 2.2250215 -0.0302622 0.0302622 -0.0302622 2.2250215 22 Ca 2.2250215 0.0302622 -0.0302622 0.0302622 2.2250215 -0.0302622 -0.0302622 -0.0302622 2.2250215 23 Ca 2.2250215 -0.0302622 -0.0302622 -0.0302622 2.2250215 0.0302622 -0.0302622 0.0302622 2.2250215 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 8 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.60, Number of G-points: 321, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/29) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 29 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.111 ( 0.000 -0.000 0.000) 0.000 2.111 ( 0.000 -0.000 0.000) 0.000 2.111 ( 0.000 0.000 0.000) 0.000 3.642 ( 0.000 -0.000 0.000) 0.000 3.642 ( -0.000 0.000 0.000) 0.000 3.642 ( 0.000 -0.000 0.000) 0.000 5.107 ( 0.000 0.000 0.000) 0.000 5.433 ( 0.000 -0.000 0.000) 0.000 5.433 ( -0.000 0.000 0.000) 0.000 5.433 ( 0.000 0.000 0.000) 0.000 5.870 ( -0.000 -0.000 0.000) 0.000 5.870 ( -0.000 0.000 0.000) 0.000 5.933 ( -0.000 -0.000 0.000) 0.000 5.933 ( -0.000 0.000 0.000) 0.000 5.933 ( -0.000 0.000 0.000) 0.000 6.546 ( 0.000 -0.000 0.000) 0.000 6.572 ( -0.000 -0.000 0.000) 0.000 6.572 ( 0.000 -0.000 0.000) 0.000 6.572 ( -0.000 0.000 0.000) 0.000 7.546 ( 0.000 0.000 0.000) 0.000 7.546 ( 0.000 -0.000 0.000) 0.000 8.181 ( 0.000 0.000 0.000) 0.000 8.181 ( -0.000 0.000 0.000) 0.000 8.181 ( 0.000 0.000 0.000) 0.000 9.023 ( 0.000 0.000 0.000) 0.000 9.023 ( 0.000 0.000 0.000) 0.000 9.023 ( -0.000 -0.000 0.000) 0.000 9.249 ( -0.000 -0.000 0.000) 0.000 10.006 ( 0.000 -0.000 0.000) 0.000 10.006 ( 0.000 -0.000 0.000) 0.000 10.006 ( -0.000 -0.000 0.000) 0.000 11.262 ( 0.000 -0.000 0.000) 0.000 11.262 ( -0.000 0.000 0.000) 0.000 11.262 ( -0.000 -0.000 0.000) 0.000 12.300 ( 0.000 0.000 0.000) 0.000 12.300 ( 0.000 0.000 0.000) 0.000 12.300 ( 0.000 0.000 0.000) 0.000 13.001 ( 0.000 -0.000 0.000) 0.000 13.001 ( 0.000 0.000 0.000) 0.000 13.001 ( 0.000 0.000 0.000) 0.000 13.952 ( 0.000 0.000 0.000) 0.000 13.952 ( -0.000 0.000 0.000) 0.000 16.726 ( 0.000 0.000 0.000) 0.000 16.868 ( -0.000 -0.000 0.000) 0.000 16.868 ( -0.000 -0.000 0.000) 0.000 16.868 ( 0.000 0.000 0.000) 0.000 17.735 ( 0.000 0.000 0.000) 0.000 17.735 ( 0.000 0.000 0.000) 0.000 19.966 ( -0.000 -0.000 0.000) 0.000 19.966 ( -0.000 -0.000 0.000) 0.000 19.966 ( -0.000 -0.000 0.000) 0.000 21.098 ( -0.000 0.000 0.000) 0.000 21.098 ( -0.000 -0.000 0.000) 0.000 21.098 ( 0.000 0.000 0.000) 0.000 23.274 ( -0.000 -0.000 0.000) 0.000 23.915 ( -0.000 -0.000 0.000) 0.000 23.915 ( 0.000 0.000 0.000) 0.000 23.915 ( -0.000 0.000 0.000) 0.000 24.229 ( 0.000 0.000 0.000) 0.000 24.229 ( -0.000 -0.000 0.000) 0.000 24.229 ( 0.000 -0.000 0.000) 0.000 24.856 ( -0.000 -0.000 0.000) 0.000 24.856 ( 0.000 0.000 0.000) 0.000 25.351 ( 0.000 -0.000 0.000) 0.000 25.351 ( -0.000 -0.000 0.000) 0.000 25.351 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/29) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.782 ( 0.000 26.761 26.761) 37.846 0.782 ( 0.000 27.087 27.087) 38.307 1.494 ( 0.000 51.258 51.258) 72.490 2.082 ( 0.000 -1.062 -1.062) 1.502 2.285 ( 0.000 11.050 11.050) 15.626 2.320 ( 0.000 13.171 13.171) 18.626 3.599 ( 0.000 -2.706 -2.706) 3.826 3.687 ( 0.000 2.990 2.990) 4.228 3.946 ( 0.000 2.224 2.224) 3.146 4.845 ( 0.000 -9.910 -9.910) 14.015 5.386 ( 0.000 -3.318 -3.318) 4.692 5.412 ( 0.000 -3.118 -3.118) 4.410 5.540 ( 0.000 -22.829 -22.829) 32.285 5.584 ( 0.000 -12.883 -12.883) 18.219 5.743 ( 0.000 -11.118 -11.118) 15.723 5.871 ( 0.000 13.267 13.267) 18.763 5.900 ( 0.000 -0.709 -0.709) 1.002 5.990 ( 0.000 8.482 8.482) 11.995 6.487 ( 0.000 -6.136 -6.136) 8.677 6.501 ( 0.000 -4.599 -4.599) 6.504 6.775 ( 0.000 6.103 6.103) 8.631 6.958 ( 0.000 6.625 6.625) 9.369 7.594 ( 0.000 2.656 2.656) 3.756 7.688 ( 0.000 8.624 8.624) 12.197 8.173 ( 0.000 -0.236 -0.236) 0.334 8.185 ( 0.000 0.309 0.309) 0.437 8.192 ( 0.000 0.711 0.711) 1.006 9.066 ( 0.000 3.021 3.021) 4.273 9.090 ( 0.000 4.111 4.111) 5.814 9.149 ( 0.000 -5.491 -5.491) 7.765 9.280 ( 0.000 7.219 7.219) 10.209 9.956 ( 0.000 -3.161 -3.161) 4.470 9.986 ( 0.000 -1.029 -1.029) 1.456 10.446 ( 0.000 -0.998 -0.998) 1.411 11.194 ( 0.000 -5.443 -5.443) 7.698 11.247 ( 0.000 -0.791 -0.791) 1.119 11.251 ( 0.000 -1.349 -1.349) 1.907 12.163 ( 0.000 -8.381 -8.381) 11.853 12.334 ( 0.000 2.032 2.032) 2.873 12.921 ( 0.000 -5.406 -5.406) 7.646 12.977 ( 0.000 -1.182 -1.182) 1.672 12.997 ( 0.000 -0.220 -0.220) 0.310 13.431 ( 0.000 -5.198 -5.198) 7.351 13.997 ( 0.000 2.732 2.732) 3.863 14.061 ( 0.000 6.726 6.726) 9.511 16.719 ( 0.000 -0.592 -0.592) 0.837 16.817 ( 0.000 -2.751 -2.751) 3.891 16.881 ( 0.000 0.836 0.836) 1.182 16.951 ( 0.000 5.595 5.595) 7.913 17.783 ( 0.000 3.147 3.147) 4.451 17.880 ( 0.000 9.196 9.196) 13.005 19.883 ( 0.000 -5.133 -5.133) 7.259 19.931 ( 0.000 -2.244 -2.244) 3.173 20.315 ( 0.000 -3.197 -3.197) 4.522 20.990 ( 0.000 -7.365 -7.365) 10.416 21.150 ( 0.000 3.828 3.828) 5.414 21.647 ( 0.000 5.275 5.275) 7.460 23.306 ( 0.000 2.186 2.186) 3.091 23.896 ( 0.000 -1.296 -1.296) 1.833 23.903 ( 0.000 -0.775 -0.775) 1.096 24.226 ( 0.000 -0.250 -0.250) 0.353 24.236 ( 0.000 0.432 0.432) 0.610 24.241 ( 0.000 0.725 0.725) 1.025 24.763 ( 0.000 -5.395 -5.395) 7.630 24.852 ( 0.000 -0.278 -0.278) 0.393 25.364 ( 0.000 0.863 0.863) 1.220 25.376 ( 0.000 1.687 1.687) 2.386 25.444 ( 0.000 5.426 5.426) 7.673 26.475 ( 0.000 -2.490 -2.490) 3.521 ======================= Grid point 2 (3/29) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 95 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.489 ( 0.000 22.077 22.077) 31.222 1.524 ( 0.000 24.594 24.594) 34.781 2.125 ( 0.000 5.046 5.046) 7.137 2.594 ( 0.000 11.071 11.071) 15.656 2.729 ( 0.000 12.849 12.849) 18.171 2.902 ( 0.000 43.359 43.359) 61.319 3.531 ( 0.000 -0.750 -0.750) 1.061 3.753 ( 0.000 -1.507 -1.507) 2.132 3.999 ( 0.000 3.842 3.842) 5.433 4.614 ( 0.000 -6.454 -6.454) 9.128 4.976 ( 0.000 -14.454 -14.454) 20.441 5.040 ( 0.000 -17.483 -17.483) 24.725 5.246 ( 0.000 -6.397 -6.397) 9.047 5.388 ( 0.000 -11.477 -11.477) 16.231 5.426 ( 0.000 -2.711 -2.711) 3.834 5.838 ( 0.000 -3.659 -3.659) 5.175 5.916 ( 0.000 2.257 2.257) 3.192 6.233 ( 0.000 -10.759 -10.759) 15.216 6.306 ( 0.000 -9.134 -9.134) 12.917 6.677 ( 0.000 27.391 27.391) 38.736 6.801 ( 0.000 -3.921 -3.921) 5.544 7.162 ( 0.000 6.881 6.881) 9.731 7.647 ( 0.000 0.323 0.323) 0.457 7.942 ( 0.000 7.623 7.623) 10.780 8.185 ( 0.000 1.171 1.171) 1.655 8.207 ( 0.000 1.694 1.694) 2.395 8.218 ( 0.000 1.046 1.046) 1.479 8.936 ( 0.000 -7.788 -7.788) 11.014 9.194 ( 0.000 5.084 5.084) 7.189 9.203 ( 0.000 2.740 2.740) 3.875 9.555 ( 0.000 10.975 10.975) 15.521 9.857 ( 0.000 -3.147 -3.147) 4.450 9.968 ( 0.000 -0.036 -0.036) 0.051 10.397 ( 0.000 -2.418 -2.418) 3.419 10.930 ( 0.000 -12.648 -12.648) 17.887 11.154 ( 0.000 -5.622 -5.622) 7.951 11.237 ( 0.000 0.484 0.484) 0.685 11.904 ( 0.000 -9.002 -9.002) 12.731 12.377 ( 0.000 0.262 0.262) 0.370 12.714 ( 0.000 -8.643 -8.643) 12.223 12.976 ( 0.000 1.643 1.643) 2.324 12.991 ( 0.000 -0.218 -0.218) 0.309 13.280 ( 0.000 -4.597 -4.597) 6.501 14.083 ( 0.000 2.984 2.984) 4.220 14.274 ( 0.000 7.414 7.414) 10.486 16.674 ( 0.000 -2.489 -2.489) 3.520 16.764 ( 0.000 -0.714 -0.714) 1.010 16.910 ( 0.000 1.133 1.133) 1.602 17.165 ( 0.000 8.879 8.879) 12.557 17.894 ( 0.000 4.172 4.172) 5.901 18.195 ( 0.000 11.935 11.935) 16.879 19.715 ( 0.000 -6.164 -6.164) 8.718 19.864 ( 0.000 -1.915 -1.915) 2.708 20.173 ( 0.000 -6.266 -6.266) 8.861 20.704 ( 0.000 -12.146 -12.146) 17.177 21.301 ( 0.000 6.077 6.077) 8.594 21.824 ( 0.000 6.539 6.539) 9.247 23.392 ( 0.000 3.725 3.725) 5.269 23.843 ( 0.000 -2.402 -2.402) 3.397 23.877 ( 0.000 -0.990 -0.990) 1.400 24.216 ( 0.000 -0.372 -0.372) 0.526 24.250 ( 0.000 0.475 0.475) 0.672 24.266 ( 0.000 0.934 0.934) 1.321 24.602 ( 0.000 -5.379 -5.379) 7.607 24.841 ( 0.000 -0.457 -0.457) 0.646 25.394 ( 0.000 1.132 1.132) 1.601 25.437 ( 0.000 2.339 2.339) 3.308 25.608 ( 0.000 5.527 5.527) 7.816 26.380 ( 0.000 -3.896 -3.896) 5.510 ======================= Grid point 3 (4/29) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.983 ( 0.000 12.022 12.022) 17.001 2.127 ( 0.000 15.906 15.906) 22.494 2.362 ( 0.000 9.838 9.838) 13.913 2.703 ( 0.000 -2.066 -2.066) 2.922 2.941 ( 0.000 2.689 2.689) 3.803 3.523 ( 0.000 -2.772 -2.772) 3.920 3.594 ( 0.000 3.286 3.286) 4.647 3.999 ( 0.000 19.474 19.474) 27.540 4.359 ( 0.000 24.276 24.276) 34.331 4.440 ( 0.000 -8.389 -8.389) 11.864 4.636 ( 0.000 -10.478 -10.478) 14.819 4.675 ( 0.000 -2.475 -2.475) 3.500 5.041 ( 0.000 -7.248 -7.248) 10.250 5.227 ( 0.000 -0.119 -0.119) 0.168 5.287 ( 0.000 -8.332 -8.332) 11.783 5.705 ( 0.000 -5.433 -5.433) 7.683 5.943 ( 0.000 -13.652 -13.652) 19.307 5.989 ( 0.000 -4.500 -4.500) 6.363 6.063 ( 0.000 4.564 4.564) 6.455 6.601 ( 0.000 -8.553 -8.553) 12.095 7.329 ( 0.000 4.537 4.537) 6.416 7.412 ( 0.000 22.384 22.384) 31.655 7.582 ( 0.000 -4.710 -4.710) 6.660 8.049 ( 0.000 -0.007 -0.007) 0.010 8.230 ( 0.000 1.630 1.630) 2.305 8.256 ( 0.000 1.739 1.739) 2.460 8.320 ( 0.000 6.023 6.023) 8.518 8.768 ( 0.000 -3.501 -3.501) 4.951 9.185 ( 0.000 -4.337 -4.337) 6.134 9.315 ( 0.000 2.815 2.815) 3.981 9.802 ( 0.000 -0.809 -0.809) 1.144 9.839 ( 0.000 7.647 7.647) 10.815 9.982 ( 0.000 0.809 0.809) 1.145 10.332 ( 0.000 -1.239 -1.239) 1.753 10.560 ( 0.000 -11.183 -11.183) 15.815 10.961 ( 0.000 -6.845 -6.845) 9.680 11.292 ( 0.000 3.522 3.522) 4.981 11.659 ( 0.000 -8.261 -8.261) 11.683 12.350 ( 0.000 -1.426 -1.426) 2.016 12.475 ( 0.000 -7.169 -7.169) 10.139 12.985 ( 0.000 -0.161 -0.161) 0.227 13.058 ( 0.000 3.337 3.337) 4.719 13.189 ( 0.000 -1.982 -1.982) 2.802 14.154 ( 0.000 1.836 1.836) 2.597 14.450 ( 0.000 4.524 4.524) 6.397 16.608 ( 0.000 -1.797 -1.797) 2.541 16.757 ( 0.000 -0.028 -0.028) 0.039 16.939 ( 0.000 0.798 0.798) 1.128 17.411 ( 0.000 7.424 7.424) 10.499 17.992 ( 0.000 2.403 2.403) 3.398 18.509 ( 0.000 9.266 9.266) 13.105 19.551 ( 0.000 -5.024 -5.024) 7.105 19.857 ( 0.000 1.951 1.951) 2.759 20.002 ( 0.000 -4.954 -4.954) 7.006 20.342 ( 0.000 -12.390 -12.390) 17.522 21.455 ( 0.000 4.194 4.194) 5.931 21.987 ( 0.000 4.414 4.414) 6.242 23.508 ( 0.000 4.208 4.208) 5.952 23.762 ( 0.000 -3.251 -3.251) 4.597 23.852 ( 0.000 -0.656 -0.656) 0.927 24.207 ( 0.000 -0.277 -0.277) 0.392 24.261 ( 0.000 0.268 0.268) 0.379 24.289 ( 0.000 0.670 0.670) 0.948 24.476 ( 0.000 -3.217 -3.217) 4.550 24.829 ( 0.000 -0.349 -0.349) 0.493 25.422 ( 0.000 0.741 0.741) 1.048 25.496 ( 0.000 1.614 1.614) 2.283 25.740 ( 0.000 3.533 3.533) 4.997 26.273 ( 0.000 -3.223 -3.223) 4.558 ======================= Grid point 4 (5/29) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.157 ( 0.000 0.000 0.000) 0.000 2.324 ( 0.000 0.000 0.000) 0.000 2.531 ( 0.000 0.000 0.000) 0.000 2.681 ( 0.000 0.000 0.000) 0.000 2.975 ( 0.000 0.000 0.000) 0.000 3.482 ( 0.000 0.000 0.000) 0.000 3.626 ( 0.000 0.000 0.000) 0.000 4.238 ( 0.000 0.000 0.000) 0.000 4.270 ( 0.000 0.000 0.000) 0.000 4.467 ( 0.000 0.000 0.000) 0.000 4.811 ( 0.000 0.000 0.000) 0.000 4.832 ( 0.000 -0.000 -0.000) 0.000 5.024 ( 0.000 0.000 0.000) 0.000 5.071 ( 0.000 -0.000 -0.000) 0.000 5.247 ( 0.000 0.000 0.000) 0.000 5.524 ( 0.000 0.000 0.000) 0.000 5.623 ( 0.000 0.000 0.000) 0.000 5.940 ( 0.000 0.000 0.000) 0.000 6.209 ( 0.000 0.000 0.000) 0.000 6.427 ( 0.000 0.000 0.000) 0.000 7.411 ( 0.000 0.000 0.000) 0.000 7.468 ( 0.000 0.000 0.000) 0.000 7.798 ( 0.000 0.000 0.000) 0.000 8.004 ( 0.000 0.000 0.000) 0.000 8.257 ( 0.000 0.000 0.000) 0.000 8.291 ( 0.000 0.000 0.000) 0.000 8.453 ( 0.000 -0.000 -0.000) 0.000 8.725 ( 0.000 0.000 0.000) 0.000 9.063 ( 0.000 0.000 0.000) 0.000 9.350 ( 0.000 0.000 0.000) 0.000 9.791 ( 0.000 0.000 0.000) 0.000 9.951 ( 0.000 0.000 0.000) 0.000 9.988 ( 0.000 0.000 0.000) 0.000 10.337 ( 0.000 -0.000 -0.000) 0.000 10.391 ( 0.000 0.000 0.000) 0.000 10.842 ( 0.000 0.000 0.000) 0.000 11.430 ( 0.000 -0.000 -0.000) 0.000 11.451 ( 0.000 0.000 0.000) 0.000 12.345 ( 0.000 -1.818 -1.818) 2.571 12.345 ( 0.000 1.818 1.818) 2.571 12.983 ( 0.000 0.000 0.000) 0.000 13.122 ( 0.000 0.000 0.000) 0.000 13.153 ( 0.000 -0.000 -0.000) 0.000 14.181 ( 0.000 0.000 0.000) 0.000 14.516 ( 0.000 0.000 0.000) 0.000 16.582 ( 0.000 0.000 0.000) 0.000 16.757 ( 0.000 0.000 0.000) 0.000 16.951 ( 0.000 0.000 0.000) 0.000 17.528 ( 0.000 0.000 0.000) 0.000 18.025 ( 0.000 0.000 0.000) 0.000 18.657 ( 0.000 0.000 0.000) 0.000 19.467 ( 0.000 0.000 0.000) 0.000 19.926 ( 0.000 0.000 0.000) 0.000 19.950 ( 0.000 0.000 0.000) 0.000 20.091 ( 0.000 0.000 0.000) 0.000 21.518 ( 0.000 0.000 0.000) 0.000 22.053 ( 0.000 0.000 0.000) 0.000 23.598 ( 0.000 0.000 0.000) 0.000 23.686 ( 0.000 0.000 0.000) 0.000 23.842 ( 0.000 0.000 0.000) 0.000 24.202 ( 0.000 0.000 0.000) 0.000 24.265 ( 0.000 0.000 0.000) 0.000 24.300 ( 0.000 0.000 0.000) 0.000 24.429 ( 0.000 0.000 0.000) 0.000 24.823 ( 0.000 0.000 0.000) 0.000 25.433 ( 0.000 0.000 0.000) 0.000 25.520 ( 0.000 0.000 0.000) 0.000 25.794 ( 0.000 0.000 0.000) 0.000 26.222 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/29) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.282 ( 14.660 14.660 27.104) 34.124 1.327 ( 13.826 13.826 29.496) 35.388 2.069 ( 3.435 3.435 -1.294) 5.027 2.525 ( 23.806 23.806 42.856) 54.498 2.570 ( 6.025 6.025 16.661) 18.713 2.637 ( 11.648 11.648 29.557) 33.838 3.592 ( -1.607 -1.607 -1.096) 2.523 3.703 ( -1.572 -1.572 6.959) 7.305 3.976 ( 2.119 2.119 -3.040) 4.268 4.671 ( -3.934 -3.934 -8.548) 10.199 5.083 ( -4.499 -4.499 -26.531) 27.284 5.240 ( -12.629 -12.629 -15.648) 23.745 5.294 ( -6.088 -6.088 -7.101) 11.160 5.355 ( -11.264 -11.264 -4.135) 16.458 5.425 ( -14.084 -14.084 -3.046) 20.150 5.902 ( 3.255 3.255 -4.488) 6.429 5.927 ( 0.926 0.926 -2.591) 2.903 6.332 ( -0.547 -0.547 -13.847) 13.869 6.437 ( 17.446 17.446 25.724) 35.644 6.530 ( -2.453 -2.453 1.709) 3.868 6.710 ( -3.047 -3.047 0.829) 4.389 7.119 ( 11.850 11.850 -3.237) 17.068 7.597 ( 6.374 6.374 -4.212) 9.950 7.915 ( -4.959 -4.959 19.272) 20.508 8.166 ( 0.630 0.630 -0.993) 1.334 8.187 ( 1.821 1.821 -0.574) 2.639 8.229 ( -0.372 -0.372 4.041) 4.075 8.997 ( -7.222 -7.222 -6.161) 11.927 9.157 ( 3.375 3.375 4.332) 6.446 9.173 ( 2.946 2.946 4.529) 6.154 9.474 ( 5.072 5.072 12.874) 14.737 9.909 ( -2.366 -2.366 -2.203) 4.006 9.931 ( -1.892 -1.892 -1.732) 3.187 10.427 ( 2.758 2.758 -4.936) 6.291 11.099 ( -3.177 -3.177 -9.841) 10.818 11.101 ( -3.969 -3.969 -8.732) 10.380 11.244 ( -4.889 -4.889 2.838) 7.474 12.060 ( -8.372 -8.372 -6.535) 13.524 12.228 ( -8.618 -8.618 3.860) 12.785 12.789 ( -5.429 -5.429 -6.823) 10.271 12.960 ( 0.692 0.692 -2.119) 2.334 12.982 ( 0.932 0.932 -0.966) 1.634 13.448 ( 16.561 16.561 -15.601) 28.141 13.917 ( 8.788 8.788 -9.922) 15.903 14.291 ( -4.730 -4.730 20.423) 21.491 16.702 ( -0.328 -0.328 -1.847) 1.905 16.735 ( 2.742 2.742 -8.661) 9.489 16.955 ( -4.784 -4.784 9.984) 12.060 17.069 ( 2.792 2.792 10.425) 11.148 17.899 ( 5.766 5.766 4.055) 9.106 18.071 ( 1.998 1.998 15.918) 16.167 19.771 ( -1.633 -1.633 -9.709) 9.980 19.838 ( -0.253 -0.253 -6.117) 6.128 20.261 ( -2.940 -2.940 -3.776) 5.617 20.919 ( -8.144 -8.144 -3.591) 12.065 21.056 ( -7.046 -7.046 2.843) 10.363 21.838 ( 15.306 15.306 2.733) 21.817 23.365 ( 1.868 1.868 4.015) 4.806 23.869 ( -1.324 -1.324 -1.688) 2.521 23.876 ( -1.120 -1.120 -1.312) 2.057 24.218 ( -0.546 -0.546 -0.232) 0.806 24.251 ( 0.601 0.601 0.576) 1.027 24.255 ( 0.628 0.628 0.783) 1.183 24.637 ( 1.827 1.827 -12.660) 12.921 24.857 ( -4.654 -4.654 5.833) 8.795 25.331 ( -3.352 -3.352 1.701) 5.036 25.485 ( 5.002 5.002 2.606) 7.539 25.555 ( 3.457 3.457 6.582) 8.200 26.402 ( -3.626 -3.626 -3.777) 6.369 ======================= Grid point 11 (7/29) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.845 ( 7.961 14.046 17.491) 23.804 1.919 ( 5.488 15.499 23.517) 28.695 2.208 ( 1.128 9.354 8.550) 12.723 2.792 ( 4.641 -2.521 7.925) 9.524 2.899 ( 1.034 4.277 7.719) 8.885 3.427 ( 1.833 8.702 -4.243) 9.853 3.663 ( 6.987 3.160 19.196) 20.671 3.806 ( 3.465 5.669 16.364) 17.661 4.096 ( 0.688 13.755 17.341) 22.145 4.509 ( -2.961 -3.631 -6.410) 7.940 4.720 ( -5.880 -9.078 -13.227) 17.086 4.737 ( -9.547 -14.562 -15.461) 23.286 5.090 ( -5.810 -8.053 -7.411) 12.390 5.221 ( -13.325 -4.010 -2.306) 14.105 5.282 ( -3.435 -4.409 1.654) 5.829 5.775 ( -1.924 -10.787 -8.446) 13.834 5.927 ( -2.202 4.516 -2.131) 5.457 6.171 ( 14.128 2.160 -6.600) 15.742 6.354 ( 11.685 -14.402 -1.612) 18.616 6.672 ( -4.357 -2.317 -6.387) 8.071 7.125 ( 10.937 25.083 20.107) 33.957 7.218 ( 2.710 9.469 -1.544) 9.970 7.629 ( 3.486 2.900 -2.713) 5.284 8.009 ( -3.885 -0.624 -0.651) 3.989 8.185 ( 0.255 3.676 -0.576) 3.730 8.217 ( 2.113 2.859 0.122) 3.557 8.301 ( 0.231 -0.641 7.777) 7.806 8.836 ( -9.919 -13.362 6.477) 17.858 9.234 ( 0.509 -1.729 0.225) 1.816 9.274 ( 0.715 3.145 4.379) 5.439 9.733 ( 2.945 7.640 8.549) 11.837 9.836 ( 0.542 -3.285 0.049) 3.329 9.921 ( -4.346 1.968 -0.769) 4.832 10.384 ( 4.162 0.319 -3.380) 5.371 10.765 ( 2.033 -13.688 -12.915) 18.929 10.951 ( -9.462 -1.723 -11.064) 14.660 11.233 ( -5.502 -1.783 3.844) 6.944 11.785 ( -1.722 -10.449 -9.477) 14.211 12.206 ( -17.455 -3.983 2.589) 18.090 12.595 ( -0.751 -7.470 -6.583) 9.985 12.967 ( 0.002 3.598 -1.697) 3.978 12.999 ( 0.302 2.041 0.701) 2.179 13.406 ( 25.125 5.628 -10.268) 27.719 13.977 ( 3.441 19.449 -12.755) 23.512 14.486 ( -1.752 -5.768 17.138) 18.167 16.639 ( 1.657 -0.987 -3.946) 4.393 16.693 ( -0.209 5.045 -6.271) 8.051 17.011 ( -3.366 -9.274 12.300) 15.768 17.310 ( 0.431 6.207 12.525) 13.985 18.008 ( 5.198 1.243 3.460) 6.367 18.352 ( -3.929 5.887 13.572) 15.307 19.607 ( 0.616 -1.585 -8.786) 8.949 19.780 ( 0.302 4.581 -6.049) 7.594 20.130 ( 0.185 -6.571 -3.149) 7.289 20.609 ( 3.650 -20.522 -5.321) 21.513 21.119 ( -24.705 5.980 1.267) 25.450 22.091 ( 22.359 14.374 1.622) 26.631 23.466 ( 1.341 2.941 4.983) 5.940 23.806 ( -0.423 -3.155 -2.332) 3.946 23.845 ( -1.985 -0.594 -1.268) 2.429 24.206 ( -0.669 -0.472 -0.361) 0.895 24.264 ( 0.907 0.345 0.374) 1.040 24.278 ( 0.225 1.021 0.548) 1.180 24.492 ( 3.210 3.282 -12.006) 12.854 24.875 ( -2.674 -6.456 7.578) 10.308 25.319 ( -8.082 -2.018 1.852) 8.533 25.575 ( 7.490 1.942 3.224) 8.383 25.700 ( 1.931 4.080 5.179) 6.870 26.281 ( -5.093 -4.213 -4.578) 8.041 ======================= Grid point 12 (8/29) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.111 ( 7.043 7.672 -0.676) 10.436 2.371 ( 0.592 6.313 14.798) 16.099 2.466 ( -0.903 2.778 7.902) 8.425 2.743 ( 3.935 -6.196 1.229) 7.442 2.971 ( 0.230 0.574 0.714) 0.945 3.412 ( -5.772 4.527 -0.572) 7.358 3.675 ( 0.545 -8.807 -0.343) 8.831 4.163 ( -5.673 4.342 8.384) 11.015 4.316 ( -0.217 -3.034 -4.557) 5.479 4.382 ( -11.118 -5.199 -5.805) 13.577 4.617 ( 0.603 16.523 0.311) 16.537 4.779 ( -3.713 -0.750 4.385) 5.794 4.986 ( -2.265 4.931 12.828) 13.929 5.096 ( -8.062 -8.850 1.781) 12.104 5.300 ( 1.548 1.841 0.499) 2.457 5.505 ( -6.169 -10.325 -2.283) 12.242 5.830 ( 6.887 -13.539 -5.627) 16.199 6.180 ( 18.800 -1.623 0.096) 18.870 6.241 ( 12.537 5.506 3.894) 14.236 6.477 ( 1.321 -6.559 -8.764) 11.026 7.320 ( -2.615 7.930 -1.163) 8.431 7.483 ( 3.017 3.568 -8.806) 9.969 7.723 ( 4.733 10.788 10.211) 15.590 7.942 ( -3.577 6.506 -13.531) 15.434 8.244 ( 2.095 5.692 -1.811) 6.329 8.257 ( 2.298 2.552 -0.792) 3.524 8.447 ( 0.277 -0.627 12.365) 12.384 8.801 ( -10.867 -17.350 17.571) 26.979 9.110 ( -2.637 -8.025 -4.319) 9.487 9.342 ( -1.251 -0.441 2.256) 2.617 9.798 ( 0.124 -0.924 0.185) 0.950 9.907 ( -0.630 4.087 1.540) 4.413 9.951 ( -3.333 2.149 -0.562) 4.005 10.362 ( 3.827 -0.785 -1.110) 4.061 10.474 ( 5.637 -4.023 -4.511) 8.265 10.777 ( -9.974 -1.519 -7.662) 12.669 11.320 ( -4.669 5.056 5.220) 8.637 11.520 ( -2.525 -7.440 -9.506) 12.333 12.190 ( -18.376 -3.818 3.525) 19.097 12.430 ( 4.200 -5.344 -2.023) 7.091 12.978 ( 1.113 2.036 -1.982) 3.052 13.059 ( -2.469 4.795 -1.269) 5.541 13.355 ( 25.516 3.833 -5.958) 26.482 14.052 ( 3.631 17.916 -14.944) 23.611 14.601 ( -0.246 -7.959 12.282) 14.637 16.588 ( 0.896 -0.039 -1.896) 2.098 16.682 ( -0.216 6.342 -6.701) 9.229 17.042 ( -3.493 -11.589 12.802) 17.618 17.538 ( 2.914 1.948 8.570) 9.259 18.029 ( -0.394 -1.786 0.996) 2.083 18.567 ( -8.479 1.954 6.906) 11.109 19.498 ( 4.371 1.035 -5.308) 6.954 19.786 ( 2.743 11.150 -10.331) 15.446 20.066 ( 1.150 -4.344 8.304) 9.442 20.260 ( 3.583 -18.602 -2.594) 19.121 21.200 ( -27.896 4.952 -1.730) 28.385 22.258 ( 26.813 9.762 -3.319) 28.727 23.578 ( 0.825 2.596 4.548) 5.301 23.719 ( -0.053 -3.635 -2.514) 4.420 23.826 ( -2.204 -0.027 -0.722) 2.320 24.196 ( -0.678 -0.028 -0.356) 0.767 24.271 ( 0.921 0.177 0.063) 0.941 24.296 ( 0.102 0.664 0.097) 0.678 24.404 ( 3.502 5.933 -9.258) 11.540 24.885 ( -0.586 -7.748 8.084) 11.212 25.321 ( -10.927 -1.418 1.575) 11.131 25.628 ( 8.275 -0.793 2.801) 8.772 25.798 ( 1.406 1.117 2.873) 3.388 26.179 ( -6.450 -1.255 -3.219) 7.317 ======================= Grid point 19 (9/29) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.171 ( 8.681 8.681 9.080) 15.270 2.216 ( 5.483 5.483 6.365) 10.032 2.451 ( 3.806 3.806 17.155) 17.980 2.880 ( -2.183 -2.183 0.122) 3.089 2.952 ( -0.544 -0.544 0.786) 1.100 3.302 ( -0.555 -0.555 -0.690) 1.045 3.813 ( -6.985 -6.985 -5.355) 11.237 4.022 ( -2.919 -2.919 16.639) 17.143 4.316 ( -3.014 -3.014 -4.890) 6.487 4.349 ( 4.710 4.710 -6.487) 9.298 4.518 ( -3.633 -3.633 -0.773) 5.196 4.752 ( 0.304 0.304 11.722) 11.730 4.973 ( -14.086 -14.086 0.852) 19.939 5.015 ( -0.080 -0.080 13.054) 13.054 5.284 ( 2.312 2.312 -7.432) 8.119 5.650 ( -1.224 -1.224 0.415) 1.780 5.863 ( -3.686 -3.686 -0.204) 5.217 6.328 ( 9.791 9.791 1.447) 13.922 6.443 ( 3.646 3.646 -4.250) 6.682 6.536 ( -0.297 -0.297 -6.345) 6.359 7.221 ( 3.239 3.239 -1.429) 4.798 7.428 ( 12.834 12.834 -4.538) 18.708 7.756 ( 5.768 5.768 8.565) 11.828 7.778 ( -2.221 -2.221 -20.144) 20.387 8.218 ( 4.472 4.472 0.224) 6.328 8.258 ( 3.248 3.248 -0.555) 4.627 8.461 ( 0.484 0.484 15.324) 15.339 8.849 ( -17.801 -17.801 21.037) 32.807 9.161 ( -6.128 -6.128 -6.105) 10.601 9.334 ( -1.509 -1.509 4.531) 5.008 9.817 ( 0.412 0.412 0.758) 0.956 9.865 ( 0.354 0.354 -0.751) 0.902 9.885 ( 1.365 1.365 1.371) 2.368 10.433 ( 2.403 2.403 2.769) 4.384 10.564 ( -4.256 -4.256 -14.088) 15.319 10.682 ( -3.171 -3.171 -8.603) 9.702 11.226 ( -2.401 -2.401 4.665) 5.770 11.564 ( -5.423 -5.423 -12.368) 14.553 12.070 ( -12.544 -12.544 7.514) 19.265 12.524 ( -1.075 -1.075 -1.780) 2.341 12.954 ( 3.268 3.268 -2.955) 5.485 12.998 ( 1.437 1.437 -2.597) 3.298 13.579 ( 17.673 17.673 -9.774) 26.837 13.890 ( 12.638 12.638 -15.274) 23.511 14.663 ( -3.751 -3.751 12.707) 13.770 16.612 ( 0.409 0.409 -3.389) 3.438 16.615 ( 2.825 2.825 -5.272) 6.614 17.108 ( -9.139 -9.139 13.554) 18.729 17.545 ( 3.720 3.720 14.867) 15.770 18.055 ( -1.279 -1.279 -2.116) 2.783 18.464 ( -4.943 -4.943 10.802) 12.866 19.529 ( 4.852 4.852 -6.553) 9.488 19.720 ( 5.615 5.615 -9.868) 12.667 20.107 ( -1.740 -1.740 4.874) 5.460 20.568 ( -8.559 -8.559 -1.978) 12.264 20.813 ( -10.710 -10.710 -2.052) 15.284 22.390 ( 20.931 20.931 -4.788) 29.986 23.564 ( 1.911 1.911 5.332) 5.977 23.760 ( -2.137 -2.137 -2.155) 3.711 23.796 ( -1.522 -1.522 -1.347) 2.539 24.191 ( -0.349 -0.349 -0.604) 0.780 24.280 ( 0.637 0.637 0.131) 0.910 24.288 ( 0.683 0.683 -0.022) 0.967 24.384 ( 5.664 5.664 -11.338) 13.882 24.958 ( -4.660 -4.660 10.658) 12.531 25.234 ( -7.120 -7.120 1.524) 10.184 25.713 ( 3.516 3.516 4.809) 6.918 25.795 ( 2.050 2.050 3.634) 4.649 26.127 ( -6.041 -6.041 -4.981) 9.889 ======================= Grid point 20 (10/29) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.228 ( 11.546 0.897 -0.897) 11.616 2.385 ( -3.963 4.193 -4.193) 7.132 2.622 ( -0.358 -6.975 6.975) 9.871 2.821 ( 4.122 -2.736 2.736) 5.653 2.940 ( -3.124 1.826 -1.826) 4.053 3.409 ( -2.815 -6.189 6.189) 9.195 3.584 ( -8.204 -1.229 1.229) 8.386 4.074 ( -14.234 -7.379 7.379) 17.649 4.322 ( 4.388 2.176 -2.176) 5.359 4.341 ( 3.719 -1.416 1.416) 4.224 4.546 ( -8.818 3.728 -3.728) 10.273 4.728 ( 6.529 -1.353 1.353) 6.804 4.906 ( -13.370 -6.420 6.420) 16.162 4.996 ( -10.994 5.625 -5.625) 13.570 5.541 ( 9.617 -3.285 3.285) 10.680 5.546 ( 4.293 -12.337 12.337) 17.967 5.832 ( -8.815 -0.004 0.004) 8.815 6.410 ( 14.264 2.916 -2.916) 14.848 6.430 ( 11.208 5.670 -5.670) 13.781 6.488 ( 8.296 -2.586 2.586) 9.066 7.267 ( 0.372 2.809 -2.809) 3.990 7.431 ( 6.919 6.745 -6.745) 11.784 7.583 ( -6.697 16.071 -16.071) 23.694 7.874 ( 3.593 0.416 -0.416) 3.641 8.269 ( 5.486 3.963 -3.963) 7.842 8.276 ( 3.795 2.743 -2.743) 5.427 8.671 ( 5.243 -10.655 10.655) 15.954 8.885 ( -18.627 -21.902 21.902) 36.144 8.976 ( -10.641 0.032 -0.032) 10.641 9.353 ( -4.096 -4.656 4.656) 7.755 9.816 ( 1.312 -0.976 0.976) 1.904 9.887 ( -0.196 2.122 -2.122) 3.007 9.890 ( -1.980 1.870 -1.870) 3.304 10.374 ( 4.910 1.789 -1.789) 5.523 10.516 ( -10.023 5.077 -5.077) 12.330 10.595 ( 7.055 -1.421 1.421) 7.335 11.305 ( -4.533 -0.118 0.118) 4.536 11.361 ( -3.293 2.003 -2.003) 4.343 12.037 ( -15.552 -10.036 10.036) 21.054 12.504 ( 3.602 -1.638 1.638) 4.282 12.966 ( 2.756 3.500 -3.500) 5.665 12.981 ( 0.040 4.795 -4.795) 6.782 13.630 ( 25.582 8.572 -8.572) 28.309 13.879 ( 5.952 18.481 -18.481) 26.805 14.729 ( -2.707 -7.640 7.640) 11.139 16.582 ( 1.866 1.626 -1.626) 2.962 16.606 ( 0.837 4.241 -4.241) 6.055 17.139 ( -8.800 -12.357 12.357) 19.566 17.734 ( 7.304 -6.663 6.663) 11.921 17.976 ( -7.009 0.676 -0.676) 7.074 18.507 ( -10.674 -6.636 6.636) 14.213 19.536 ( 10.299 4.976 -4.976) 12.474 19.668 ( 3.270 11.346 -11.346) 16.375 20.209 ( 1.413 -4.771 4.771) 6.894 20.374 ( 5.082 -11.822 11.822) 17.475 20.761 ( -25.747 3.493 -3.493) 26.216 22.511 ( 23.630 13.691 -13.691) 30.549 23.647 ( 1.422 -1.799 1.799) 2.914 23.697 ( -0.676 -0.655 0.655) 1.147 23.776 ( -2.864 0.528 -0.528) 2.960 24.183 ( -0.153 0.479 -0.479) 0.694 24.285 ( 1.039 0.184 -0.184) 1.071 24.295 ( 0.116 0.438 -0.438) 0.630 24.342 ( 6.093 8.514 -8.514) 13.495 25.013 ( -0.385 -9.655 9.655) 13.659 25.183 ( -12.132 -2.760 2.760) 12.744 25.784 ( 6.725 -3.372 3.372) 8.244 25.846 ( 0.818 -0.867 0.867) 1.474 26.023 ( -9.220 1.183 -1.183) 9.370 ======================= Grid point 82 (11/29) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.769 ( 17.347 17.347 17.347) 30.047 1.769 ( 17.347 17.347 17.347) 30.047 2.144 ( 3.093 3.093 3.093) 5.357 2.812 ( 6.827 6.827 6.827) 11.825 2.812 ( 6.827 6.827 6.827) 11.825 3.409 ( 20.583 20.583 20.583) 35.650 3.686 ( 3.945 3.945 3.945) 6.832 3.686 ( 3.945 3.945 3.945) 6.832 3.938 ( 5.067 5.067 5.067) 8.776 4.553 ( -4.125 -4.125 -4.125) 7.144 4.765 ( -17.003 -17.003 -17.003) 29.451 4.765 ( -17.003 -17.003 -17.003) 29.451 5.106 ( -8.485 -8.485 -8.485) 14.696 5.106 ( -8.485 -8.485 -8.485) 14.696 5.260 ( 5.995 5.995 5.995) 10.383 5.882 ( -4.199 -4.199 -4.199) 7.273 5.882 ( -4.199 -4.199 -4.199) 7.273 6.425 ( 0.563 0.563 0.563) 0.975 6.425 ( 0.563 0.563 0.563) 0.975 6.635 ( -1.591 -1.591 -1.591) 2.755 7.044 ( 22.647 22.647 22.647) 39.225 7.275 ( 0.474 0.474 0.474) 0.821 7.813 ( 2.522 2.522 2.522) 4.368 7.813 ( 2.522 2.522 2.522) 4.368 8.177 ( 0.621 0.621 0.621) 1.076 8.251 ( 2.142 2.142 2.142) 3.710 8.251 ( 2.142 2.142 2.142) 3.710 8.726 ( -10.900 -10.900 -10.900) 18.880 9.243 ( 1.770 1.770 1.770) 3.065 9.243 ( 1.770 1.770 1.770) 3.065 9.681 ( 8.155 8.155 8.155) 14.125 9.863 ( -1.587 -1.587 -1.587) 2.748 9.863 ( -1.587 -1.587 -1.587) 2.748 10.460 ( -0.600 -0.600 -0.600) 1.038 10.934 ( -8.268 -8.268 -8.268) 14.320 10.934 ( -8.268 -8.268 -8.268) 14.320 11.116 ( -1.579 -1.579 -1.579) 2.735 11.941 ( -6.407 -6.407 -6.407) 11.097 11.941 ( -6.407 -6.407 -6.407) 11.097 12.637 ( -4.733 -4.733 -4.733) 8.197 12.988 ( 0.594 0.594 0.594) 1.029 12.988 ( 0.594 0.594 0.594) 1.029 13.756 ( 4.942 4.942 4.942) 8.560 14.194 ( 4.388 4.388 4.388) 7.600 14.194 ( 4.388 4.388 4.388) 7.600 16.686 ( -0.973 -0.973 -0.973) 1.685 16.816 ( -0.828 -0.828 -0.828) 1.433 16.816 ( -0.828 -0.828 -0.828) 1.433 17.209 ( 7.218 7.218 7.218) 12.503 18.120 ( 4.610 4.610 4.610) 7.984 18.120 ( 4.610 4.610 4.610) 7.984 19.738 ( -2.391 -2.391 -2.391) 4.141 19.738 ( -2.391 -2.391 -2.391) 4.141 20.221 ( -1.943 -1.943 -1.943) 3.365 20.780 ( -6.736 -6.736 -6.736) 11.668 20.780 ( -6.736 -6.736 -6.736) 11.668 22.254 ( 13.638 13.638 13.638) 23.623 23.439 ( 3.194 3.194 3.194) 5.532 23.829 ( -1.729 -1.729 -1.729) 2.995 23.829 ( -1.729 -1.729 -1.729) 2.995 24.202 ( -0.533 -0.533 -0.533) 0.922 24.272 ( 0.660 0.660 0.660) 1.143 24.272 ( 0.660 0.660 0.660) 1.143 24.705 ( -1.294 -1.294 -1.294) 2.241 24.705 ( -1.294 -1.294 -1.294) 2.241 25.241 ( -2.900 -2.900 -2.900) 5.024 25.645 ( 4.156 4.156 4.156) 7.198 25.645 ( 4.156 4.156 4.156) 7.198 26.268 ( -5.469 -5.469 -5.469) 9.473 ======================= Grid point 83 (12/29) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.170 ( 11.444 9.107 9.107) 17.229 2.237 ( 8.105 14.029 14.029) 21.432 2.309 ( -1.078 8.072 8.072) 11.466 2.853 ( 7.179 -2.560 -2.560) 8.040 2.951 ( -0.258 2.297 2.297) 3.259 3.373 ( -7.205 -6.400 -6.400) 11.568 3.711 ( 4.497 -2.419 -2.419) 5.650 3.906 ( -14.046 4.620 4.620) 15.491 4.344 ( -5.468 -7.641 -7.641) 12.110 4.386 ( -2.954 -6.330 -6.330) 9.427 4.524 ( -10.222 1.540 1.540) 10.452 4.619 ( 18.666 24.606 24.606) 39.488 4.853 ( -7.457 -5.152 -5.152) 10.426 4.927 ( -15.266 -4.391 -4.391) 16.481 5.468 ( 14.633 4.671 4.671) 16.055 5.579 ( 0.378 -13.302 -13.302) 18.816 5.833 ( -11.791 -0.523 -0.523) 11.814 6.419 ( 13.152 0.932 0.932) 13.218 6.439 ( 13.657 -0.882 -0.882) 13.714 6.600 ( 0.308 -2.505 -2.505) 3.556 7.268 ( -2.604 0.808 0.808) 2.843 7.634 ( 13.388 16.532 16.532) 26.942 7.696 ( 9.913 -6.038 -6.038) 13.083 7.986 ( -6.084 3.316 3.316) 7.682 8.252 ( 2.367 4.904 4.904) 7.328 8.296 ( 1.679 -0.792 -0.792) 2.019 8.314 ( 2.079 3.609 3.609) 5.511 8.480 ( -17.357 -3.727 -3.727) 18.140 9.175 ( -0.827 -6.741 -6.741) 9.568 9.279 ( -4.623 0.279 0.279) 4.639 9.810 ( 1.053 -1.036 -1.036) 1.805 9.862 ( -0.141 2.817 2.817) 3.986 9.886 ( -1.985 2.911 2.911) 4.571 10.425 ( 2.712 -0.714 -0.714) 2.894 10.654 ( 3.313 -8.221 -8.221) 12.089 10.730 ( -10.072 -6.841 -6.841) 13.966 11.158 ( -6.060 4.149 4.149) 8.435 11.635 ( -0.802 -10.450 -10.450) 14.800 11.891 ( -18.862 -1.436 -1.436) 18.971 12.525 ( 1.721 -3.116 -3.116) 4.731 13.007 ( 1.222 0.386 0.386) 1.338 13.018 ( -0.786 1.747 1.747) 2.593 13.788 ( 22.932 -0.913 -0.913) 22.969 14.231 ( 5.439 2.204 2.204) 6.269 14.424 ( -2.804 5.966 5.966) 8.891 16.639 ( 1.816 -1.948 -1.948) 3.299 16.748 ( 0.162 -0.913 -0.913) 1.301 16.866 ( -5.439 1.091 1.091) 5.653 17.457 ( 5.029 9.284 9.284) 14.060 18.082 ( 5.107 -3.458 -3.458) 7.071 18.324 ( -10.973 5.229 5.229) 13.232 19.638 ( 7.520 -1.790 -1.790) 7.935 19.810 ( -2.398 5.284 5.284) 7.848 20.120 ( 4.936 -4.169 -4.169) 7.689 20.415 ( 3.655 -13.014 -13.014) 18.764 20.793 ( -26.858 1.427 1.427) 26.934 22.585 ( 21.867 8.869 8.869) 25.209 23.539 ( 2.126 3.670 3.670) 5.609 23.756 ( -0.348 -2.926 -2.926) 4.152 23.797 ( -3.164 -0.851 -0.851) 3.385 24.189 ( -0.745 -0.350 -0.350) 0.895 24.283 ( 1.012 0.268 0.268) 1.081 24.293 ( 0.192 0.581 0.581) 0.844 24.580 ( 6.915 -3.187 -3.187) 8.254 24.778 ( -4.068 2.144 2.144) 5.073 25.171 ( -8.735 -1.923 -1.923) 9.148 25.707 ( 6.698 1.493 1.493) 7.023 25.777 ( 1.358 3.499 3.499) 5.132 26.117 ( -8.381 -4.596 -4.596) 10.606 ======================= Grid point 84 (13/29) ======================= q-point: ( 0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.307 ( 8.494 -0.000 -0.000) 8.494 2.441 ( -3.493 -0.000 -0.000) 3.493 2.448 ( 6.686 -0.000 -0.000) 6.686 2.792 ( 6.984 -0.000 -0.000) 6.984 2.993 ( 0.780 -0.000 -0.000) 0.780 3.304 ( -8.620 -0.000 -0.000) 8.620 3.614 ( -2.860 -0.000 -0.000) 2.860 3.871 ( -24.939 -0.000 -0.000) 24.939 4.301 ( 2.672 -0.000 -0.000) 2.672 4.371 ( 6.697 -0.000 -0.000) 6.697 4.609 ( -11.267 -0.000 -0.000) 11.267 4.645 ( -14.525 -0.000 -0.000) 14.525 4.850 ( -10.602 -0.000 -0.000) 10.602 5.320 ( 14.015 0.000 0.000) 14.015 5.320 ( 0.673 -0.000 -0.000) 0.673 5.326 ( 6.122 -0.000 -0.000) 6.122 5.850 ( 1.107 -0.000 -0.000) 1.107 6.438 ( 15.414 -0.000 -0.000) 15.414 6.452 ( 11.307 -0.000 -0.000) 11.307 6.511 ( 12.303 -0.000 -0.000) 12.303 7.322 ( -3.745 -0.000 -0.000) 3.745 7.547 ( 6.213 -0.000 -0.000) 6.213 7.879 ( 4.113 -0.000 -0.000) 4.113 8.013 ( -2.261 -0.000 -0.000) 2.261 8.258 ( -7.627 -0.000 -0.000) 7.627 8.311 ( 3.792 -0.000 -0.000) 3.792 8.467 ( -10.997 -0.000 -0.000) 10.997 8.488 ( 6.214 0.000 0.000) 6.214 8.985 ( -4.882 -0.000 -0.000) 4.882 9.274 ( -7.415 -0.000 -0.000) 7.415 9.796 ( 1.119 -0.000 -0.000) 1.119 9.913 ( -3.356 -0.000 -0.000) 3.356 9.917 ( -1.688 -0.000 -0.000) 1.688 10.441 ( 5.323 0.000 0.000) 5.323 10.532 ( 6.695 -0.000 -0.000) 6.695 10.600 ( -10.723 -0.000 -0.000) 10.723 11.303 ( -7.089 -0.000 -0.000) 7.089 11.400 ( -1.613 -0.000 -0.000) 1.613 11.870 ( -20.181 -0.000 -0.000) 20.181 12.476 ( 5.680 -0.000 -0.000) 5.680 13.012 ( 1.608 -0.000 -0.000) 1.608 13.051 ( -2.480 -0.000 -0.000) 2.480 13.768 ( 26.627 -0.000 -0.000) 26.627 14.268 ( 4.321 -0.000 -0.000) 4.321 14.512 ( -1.432 -0.000 -0.000) 1.432 16.607 ( 2.075 -0.000 -0.000) 2.075 16.738 ( -1.107 -0.000 -0.000) 1.107 16.881 ( -4.841 -0.000 -0.000) 4.841 17.634 ( 7.735 -0.000 -0.000) 7.735 17.991 ( -1.837 -0.000 -0.000) 1.837 18.399 ( -14.952 -0.000 -0.000) 14.952 19.621 ( 10.798 -0.000 -0.000) 10.798 19.986 ( 1.989 0.000 0.000) 1.989 20.048 ( 5.852 -0.000 -0.000) 5.852 20.126 ( 1.916 -0.000 -0.000) 1.916 20.818 ( -28.924 -0.000 -0.000) 28.924 22.718 ( 25.199 -0.000 -0.000) 25.199 23.620 ( 1.554 -0.000 -0.000) 1.554 23.687 ( 0.009 -0.000 -0.000) 0.009 23.785 ( -3.391 -0.000 -0.000) 3.391 24.184 ( -0.821 -0.000 -0.000) 0.821 24.287 ( 1.026 -0.000 -0.000) 1.026 24.302 ( 0.109 -0.000 -0.000) 0.109 24.534 ( 6.962 -0.000 -0.000) 6.962 24.811 ( -0.681 -0.000 -0.000) 0.681 25.141 ( -12.275 -0.000 -0.000) 12.275 25.728 ( 6.516 -0.000 -0.000) 6.516 25.831 ( 1.826 -0.000 -0.000) 1.826 26.043 ( -10.350 -0.000 -0.000) 10.350 ======================= Grid point 89 (14/29) ======================= q-point: (-0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.050 ( 35.866 0.000 0.000) 35.866 1.050 ( 35.866 0.000 0.000) 35.866 1.990 ( -5.417 -0.000 -0.000) 5.417 2.116 ( 70.093 0.000 0.000) 70.093 2.501 ( 22.747 0.000 0.000) 22.747 2.501 ( 22.747 0.000 0.000) 22.747 3.732 ( 6.218 0.000 0.000) 6.218 3.732 ( 6.218 0.000 0.000) 6.218 3.820 ( -7.154 -0.000 -0.000) 7.154 4.739 ( -11.170 -0.000 -0.000) 11.170 5.176 ( -35.002 -0.000 -0.000) 35.002 5.377 ( -7.192 -0.000 -0.000) 7.192 5.377 ( -7.192 -0.000 -0.000) 7.192 5.727 ( -7.941 -0.000 -0.000) 7.941 5.727 ( -7.941 -0.000 -0.000) 7.941 5.742 ( -9.314 -0.000 -0.000) 9.314 5.820 ( -4.947 -0.000 -0.000) 4.947 6.112 ( 29.539 0.000 0.000) 29.539 6.576 ( -1.072 -0.000 -0.000) 1.072 6.576 ( -1.072 -0.000 -0.000) 1.072 6.631 ( -13.227 -0.000 -0.000) 13.227 6.816 ( 6.776 0.000 0.000) 6.776 7.499 ( -1.189 -0.000 -0.000) 1.189 8.024 ( 20.776 0.000 0.000) 20.776 8.153 ( -1.996 -0.000 -0.000) 1.996 8.153 ( -1.996 -0.000 -0.000) 1.996 8.242 ( 4.620 0.000 0.000) 4.620 9.101 ( 5.111 0.000 0.000) 5.111 9.101 ( 5.111 0.000 0.000) 5.111 9.112 ( -4.779 -0.000 -0.000) 4.779 9.415 ( 13.948 0.000 0.000) 13.948 9.959 ( -3.015 -0.000 -0.000) 3.015 9.959 ( -3.015 -0.000 -0.000) 3.015 10.362 ( -4.926 -0.000 -0.000) 4.926 11.150 ( -7.673 -0.000 -0.000) 7.673 11.150 ( -7.673 -0.000 -0.000) 7.673 11.312 ( 2.463 0.000 0.000) 2.463 12.365 ( 3.583 0.000 0.000) 3.583 12.365 ( 3.583 0.000 0.000) 3.583 12.826 ( -18.813 -0.000 -0.000) 18.813 12.953 ( -2.510 -0.000 -0.000) 2.510 12.953 ( -2.510 -0.000 -0.000) 2.510 13.058 ( -13.698 -0.000 -0.000) 13.698 13.772 ( -11.976 -0.000 -0.000) 11.976 14.377 ( 17.433 0.000 0.000) 17.433 16.691 ( -8.338 -0.000 -0.000) 8.338 16.707 ( -1.838 -0.000 -0.000) 1.838 17.032 ( 11.125 0.000 0.000) 11.125 17.032 ( 11.125 0.000 0.000) 11.125 17.827 ( 6.624 0.000 0.000) 6.624 18.038 ( 16.800 0.000 0.000) 16.800 19.799 ( -10.263 -0.000 -0.000) 10.263 19.799 ( -10.263 -0.000 -0.000) 10.263 20.347 ( -0.560 -0.000 -0.000) 0.560 21.159 ( 2.493 0.000 0.000) 2.493 21.159 ( 2.493 0.000 0.000) 2.493 21.487 ( -5.254 -0.000 -0.000) 5.254 23.338 ( 4.318 0.000 0.000) 4.318 23.892 ( -1.454 -0.000 -0.000) 1.454 23.892 ( -1.454 -0.000 -0.000) 1.454 24.230 ( -0.093 -0.000 -0.000) 0.093 24.242 ( 0.680 0.000 0.000) 0.680 24.242 ( 0.680 0.000 0.000) 0.680 24.610 ( -13.726 -0.000 -0.000) 13.726 24.927 ( 5.015 0.000 0.000) 5.015 25.408 ( 4.172 0.000 0.000) 4.172 25.408 ( 4.172 0.000 0.000) 4.172 25.476 ( 5.588 0.000 0.000) 5.588 26.457 ( -3.781 -0.000 -0.000) 3.781 ======================= Grid point 92 (15/29) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.370 ( 4.157 4.157 3.504) 6.843 2.391 ( 5.516 5.516 -1.070) 7.874 2.509 ( 1.069 1.069 9.257) 9.380 2.894 ( 3.363 3.363 -2.716) 5.478 2.960 ( 1.355 1.355 -2.300) 2.994 3.261 ( -0.926 -0.926 4.930) 5.101 3.547 ( -10.151 -10.151 -12.270) 18.885 3.709 ( -14.655 -14.655 8.144) 22.268 4.363 ( 3.849 3.849 1.962) 5.786 4.392 ( 0.607 0.607 1.801) 1.995 4.458 ( -1.130 -1.130 3.370) 3.730 4.629 ( -7.768 -7.768 -2.396) 11.244 4.703 ( -5.321 -5.321 -1.088) 7.603 5.236 ( 11.877 11.877 4.722) 17.448 5.363 ( 3.342 3.342 -1.643) 5.004 5.618 ( -10.644 -10.644 0.150) 15.054 5.763 ( 5.337 5.337 1.098) 7.627 6.564 ( 6.328 6.328 0.951) 9.000 6.591 ( 4.900 4.900 -0.118) 6.930 6.611 ( 4.302 4.302 -2.119) 6.442 7.284 ( 3.880 3.880 3.421) 6.466 7.709 ( 6.627 6.627 -11.305) 14.685 7.757 ( 0.199 0.199 -18.798) 18.800 7.903 ( 3.418 3.418 2.912) 5.643 8.272 ( -16.909 -16.909 17.960) 29.907 8.365 ( 3.824 3.824 -0.605) 5.442 8.366 ( -0.771 -0.771 1.332) 1.721 8.552 ( 7.943 7.943 17.190) 20.535 8.978 ( -6.002 -6.002 -14.269) 16.603 9.191 ( -8.595 -8.595 3.678) 12.700 9.821 ( 0.651 0.651 -0.040) 0.921 9.864 ( -0.201 -0.201 2.072) 2.092 9.904 ( -0.620 -0.620 -0.968) 1.306 10.463 ( 1.189 1.189 1.617) 2.333 10.520 ( 0.439 0.439 -8.713) 8.735 10.622 ( -2.223 -2.223 0.136) 3.146 11.207 ( 2.034 2.034 7.000) 7.568 11.428 ( -3.798 -3.798 -12.703) 13.792 11.698 ( -12.936 -12.936 6.850) 19.534 12.528 ( 0.787 0.787 -0.130) 1.121 13.022 ( 1.417 1.417 -0.679) 2.115 13.027 ( 0.809 0.809 -0.661) 1.321 14.025 ( 13.394 13.394 -2.558) 19.114 14.208 ( 8.707 8.707 -13.683) 18.408 14.536 ( -5.394 -5.394 11.492) 13.793 16.640 ( 1.670 1.670 -1.370) 2.730 16.687 ( 1.985 1.985 -5.670) 6.326 16.872 ( -7.019 -7.019 8.395) 13.001 17.702 ( 7.424 7.424 10.812) 15.071 17.997 ( -2.296 -2.296 -10.884) 11.358 18.250 ( -9.559 -9.559 6.988) 15.219 19.746 ( 9.995 9.995 -2.225) 14.309 19.878 ( 5.854 5.854 -4.031) 9.208 20.121 ( 1.651 1.651 3.786) 4.448 20.329 ( -8.137 -8.137 -0.945) 11.546 20.469 ( -12.952 -12.952 -0.693) 18.330 22.908 ( 14.178 14.178 -1.536) 20.109 23.624 ( 2.200 2.200 3.585) 4.747 23.708 ( -1.408 -1.408 -2.796) 3.433 23.746 ( -1.946 -1.946 -0.232) 2.761 24.177 ( -0.427 -0.427 -0.028) 0.605 24.297 ( 0.466 0.466 0.036) 0.659 24.300 ( 0.266 0.266 0.038) 0.379 24.577 ( 7.514 7.514 -9.151) 14.024 24.844 ( -3.043 -3.043 11.133) 11.936 25.022 ( -7.696 -7.696 -1.841) 11.038 25.802 ( 2.431 2.431 2.753) 4.405 25.834 ( 0.779 0.779 2.202) 2.462 25.945 ( -5.859 -5.859 -3.873) 9.147 ======================= Grid point 96 (16/29) ======================= q-point: (-0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.620 ( 27.892 -9.464 0.000) 29.454 1.647 ( 30.973 -13.172 0.000) 33.658 2.029 ( 3.016 -10.201 0.000) 10.637 2.804 ( 19.228 2.295 0.000) 19.365 2.834 ( 17.768 -2.386 0.000) 17.928 3.127 ( 36.036 -17.130 0.000) 39.900 3.629 ( 8.643 7.017 0.000) 11.133 3.829 ( 8.224 2.648 0.000) 8.640 3.957 ( 7.260 -9.781 0.000) 12.181 4.579 ( -7.519 3.020 -0.000) 8.103 4.741 ( -20.751 -0.903 -0.000) 20.770 5.075 ( -18.552 17.129 -0.000) 25.250 5.201 ( -13.003 1.759 -0.000) 13.121 5.448 ( -2.255 11.116 -0.000) 11.342 5.516 ( -2.019 11.701 -0.000) 11.874 5.785 ( -5.288 -7.864 0.000) 9.477 5.858 ( 1.507 -3.922 0.000) 4.202 6.190 ( -12.310 16.485 -0.000) 20.575 6.465 ( -0.989 10.927 -0.000) 10.972 6.654 ( 14.594 -15.191 0.000) 21.065 6.761 ( 0.200 -11.786 0.000) 11.788 6.966 ( 0.414 -14.117 0.000) 14.123 7.544 ( 2.176 -4.101 0.000) 4.643 8.095 ( -2.533 4.005 -0.000) 4.739 8.133 ( -3.517 -2.420 -0.000) 4.269 8.175 ( 0.944 -0.109 0.000) 0.950 8.322 ( 8.568 1.534 0.000) 8.704 9.076 ( 11.120 9.222 0.000) 14.446 9.210 ( 6.162 -2.748 0.000) 6.747 9.220 ( 5.667 -3.136 0.000) 6.477 9.622 ( 10.835 -3.658 0.000) 11.436 9.880 ( -2.711 3.192 -0.000) 4.188 9.923 ( -3.668 -2.176 -0.000) 4.265 10.327 ( -3.452 -2.161 -0.000) 4.072 10.944 ( -11.362 10.742 -0.000) 15.636 11.024 ( -10.655 -0.320 -0.000) 10.660 11.312 ( 1.169 2.639 -0.000) 2.886 12.043 ( -8.396 22.861 -0.000) 24.354 12.402 ( 1.754 1.180 0.000) 2.114 12.690 ( -11.075 -0.562 -0.000) 11.089 12.897 ( -4.256 -4.638 0.000) 6.295 12.961 ( -0.637 -3.955 0.000) 4.006 13.037 ( -10.705 -10.459 -0.000) 14.967 13.680 ( -14.634 -14.779 0.000) 20.799 14.577 ( 15.447 3.940 0.000) 15.942 16.604 ( -6.485 -2.403 -0.000) 6.916 16.667 ( -3.533 -0.017 -0.000) 3.533 17.164 ( 15.171 7.560 0.000) 16.950 17.246 ( 14.467 -3.346 0.000) 14.849 17.951 ( 8.196 -1.066 0.000) 8.265 18.303 ( 16.846 -3.091 0.000) 17.128 19.632 ( -11.160 1.063 -0.000) 11.211 19.681 ( -11.834 -5.380 -0.000) 13.000 20.272 ( -0.301 8.403 -0.000) 8.408 20.900 ( -2.788 24.292 -0.000) 24.451 21.240 ( 0.379 -7.777 0.000) 7.787 21.637 ( -4.234 -19.449 0.000) 19.904 23.423 ( 5.710 -1.601 0.000) 5.931 23.851 ( -1.827 2.367 -0.000) 2.990 23.867 ( -1.578 0.308 -0.000) 1.608 24.218 ( -0.818 0.492 -0.000) 0.954 24.252 ( 0.520 -0.218 0.000) 0.564 24.260 ( 0.415 -1.080 0.000) 1.157 24.426 ( -13.798 -2.438 -0.000) 14.011 24.983 ( 7.612 4.614 0.000) 8.901 25.437 ( 4.063 2.956 0.000) 5.025 25.482 ( 5.914 0.166 0.000) 5.917 25.611 ( 5.437 -5.770 0.000) 7.928 26.368 ( -5.204 2.901 -0.000) 5.958 ======================= Grid point 105 (17/29) ======================= q-point: (-0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.970 ( 7.984 -3.912 0.000) 8.891 2.235 ( 23.147 -12.521 0.000) 26.316 2.343 ( 12.801 -11.584 0.000) 17.264 2.865 ( 4.479 11.535 -0.000) 12.374 2.980 ( 3.923 1.891 0.000) 4.355 3.342 ( -3.184 -8.633 0.000) 9.202 3.812 ( 8.959 8.867 0.000) 12.605 4.062 ( 10.749 -8.616 0.000) 13.776 4.241 ( -1.831 -11.959 0.000) 12.098 4.485 ( -1.973 -1.134 -0.000) 2.276 4.579 ( -13.369 11.570 -0.000) 17.680 4.787 ( 28.152 -2.981 0.000) 28.309 4.993 ( -11.408 1.538 -0.000) 11.512 5.291 ( 1.479 8.573 -0.000) 8.700 5.376 ( 0.776 8.695 -0.000) 8.729 5.777 ( -2.386 9.333 -0.000) 9.633 5.831 ( -6.079 1.258 -0.000) 6.207 6.013 ( 3.774 -8.101 0.000) 8.937 6.232 ( -1.032 20.190 -0.000) 20.216 6.552 ( -10.862 5.026 -0.000) 11.969 7.169 ( -2.557 -14.471 0.000) 14.695 7.259 ( 5.774 -21.399 0.000) 22.164 7.618 ( 3.896 0.096 0.000) 3.897 7.931 ( -12.343 -0.930 -0.000) 12.378 8.127 ( -4.770 -5.662 0.000) 7.404 8.199 ( -1.245 -3.605 0.000) 3.814 8.463 ( 15.018 1.748 0.000) 15.120 9.137 ( 21.065 16.497 0.000) 26.756 9.244 ( 2.207 7.575 -0.000) 7.890 9.337 ( 4.608 -1.516 0.000) 4.851 9.793 ( 1.888 -2.947 0.000) 3.500 9.839 ( 0.257 -3.051 0.000) 3.062 9.927 ( -2.784 -4.982 0.000) 5.708 10.329 ( 1.439 -0.797 0.000) 1.645 10.563 ( -13.051 13.555 -0.000) 18.817 10.867 ( -10.369 0.237 -0.000) 10.372 11.314 ( 1.293 -1.379 0.000) 1.890 11.657 ( -12.696 9.890 -0.000) 16.093 12.392 ( 2.102 2.966 -0.000) 3.635 12.514 ( -3.656 7.732 -0.000) 8.553 12.935 ( -3.269 -4.151 0.000) 5.283 12.990 ( -5.833 -7.114 0.000) 9.199 13.035 ( -5.660 -7.597 0.000) 9.474 13.734 ( -16.198 -21.096 0.000) 26.597 14.707 ( 12.481 5.932 0.000) 13.819 16.567 ( -3.838 -2.514 -0.000) 4.588 16.618 ( -4.933 -1.924 -0.000) 5.295 17.252 ( 17.285 12.647 0.000) 21.418 17.495 ( 13.272 -1.821 0.000) 13.397 18.050 ( 5.587 1.515 0.000) 5.789 18.575 ( 12.733 -3.841 0.000) 13.299 19.469 ( -9.847 0.075 -0.000) 9.847 19.617 ( -11.547 -9.005 -0.000) 14.643 20.163 ( 4.279 8.311 -0.000) 9.348 20.516 ( -2.764 22.091 -0.000) 22.263 21.354 ( -3.322 -9.959 0.000) 10.499 21.817 ( -6.529 -15.830 0.000) 17.124 23.536 ( 6.000 -2.266 0.000) 6.414 23.776 ( -2.269 3.950 -0.000) 4.555 23.843 ( -1.210 0.063 -0.000) 1.212 24.193 ( -3.606 -1.471 -0.000) 3.894 24.261 ( 0.102 -0.240 0.000) 0.261 24.276 ( -1.734 -1.991 0.000) 2.640 24.308 ( -7.494 -3.108 -0.000) 8.113 25.012 ( 9.491 8.332 0.000) 12.629 25.452 ( 2.656 1.678 0.000) 3.141 25.555 ( 5.932 1.971 0.000) 6.251 25.758 ( 5.158 -3.395 0.000) 6.175 26.249 ( -5.544 2.231 -0.000) 5.976 ======================= Grid point 106 (18/29) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.980 ( 17.358 -3.415 3.415) 18.017 2.085 ( 20.194 -4.301 4.301) 21.090 2.249 ( 18.233 -9.309 9.309) 22.489 2.987 ( 4.585 2.136 -2.136) 5.490 2.989 ( 8.317 4.194 -4.194) 10.216 3.251 ( -5.490 -4.060 4.060) 7.944 3.923 ( 13.778 -3.901 3.901) 14.842 3.950 ( 8.497 3.583 -3.583) 9.893 4.164 ( 4.881 -6.551 6.551) 10.472 4.448 ( -7.868 3.454 -3.454) 9.261 4.728 ( -14.465 11.273 -11.273) 21.527 4.731 ( 23.550 -3.282 3.282) 24.003 5.013 ( -8.693 -1.642 1.642) 8.998 5.321 ( -2.627 7.632 -7.632) 11.109 5.424 ( 1.721 11.895 -11.895) 16.909 5.769 ( -2.331 -6.944 6.944) 10.093 5.874 ( -2.778 11.409 -11.409) 16.372 6.051 ( -1.871 -8.235 8.235) 11.795 6.456 ( -3.479 3.316 -3.316) 5.839 6.592 ( -7.487 1.623 -1.623) 7.831 7.038 ( -0.767 -8.558 8.558) 12.128 7.041 ( 11.204 -12.852 12.852) 21.351 7.636 ( 7.579 -2.355 2.355) 8.279 7.900 ( -17.015 5.892 -5.892) 18.945 8.110 ( -3.304 -3.335 3.335) 5.758 8.165 ( -3.248 -3.240 3.240) 5.616 8.479 ( 15.594 1.387 -1.387) 15.717 9.242 ( 13.307 6.928 -6.928) 16.525 9.314 ( 13.605 6.206 -6.206) 16.191 9.318 ( 6.804 -1.616 1.616) 7.178 9.753 ( 4.248 -2.981 2.981) 5.985 9.842 ( -5.052 -1.009 1.009) 5.249 9.860 ( -2.943 -1.295 1.295) 3.467 10.336 ( 1.451 -2.790 2.790) 4.204 10.745 ( -13.614 7.151 -7.151) 16.959 10.805 ( -11.817 4.286 -4.286) 13.281 11.290 ( -0.833 1.439 -1.439) 2.199 11.753 ( -17.668 8.648 -8.648) 21.489 12.360 ( 5.635 6.566 -6.566) 10.862 12.577 ( -6.181 0.518 -0.518) 6.224 12.878 ( -4.390 -0.554 0.554) 4.460 12.909 ( -6.811 -5.966 5.966) 10.843 13.087 ( -5.158 -13.198 13.198) 19.364 13.543 ( -14.680 -10.869 10.869) 21.255 14.752 ( 11.860 2.378 -2.378) 12.328 16.543 ( -4.292 -1.959 1.959) 5.109 16.609 ( -4.170 0.088 -0.088) 4.172 17.353 ( 16.943 7.132 -7.132) 19.718 17.478 ( 17.334 -1.242 1.242) 17.422 18.070 ( 6.116 0.141 -0.141) 6.119 18.530 ( 14.990 0.336 -0.336) 14.997 19.466 ( -10.609 -0.236 0.236) 10.615 19.557 ( -11.820 -5.296 5.296) 13.993 20.232 ( 2.523 5.917 -5.917) 8.740 20.827 ( -4.039 10.195 -10.195) 14.973 21.056 ( -3.670 6.044 -6.044) 9.301 21.775 ( -7.361 -21.393 21.393) 31.138 23.519 ( 6.398 -1.170 1.170) 6.609 23.818 ( -1.722 1.709 -1.709) 2.968 23.831 ( -1.727 0.920 -0.920) 2.163 24.175 ( -7.482 -1.761 1.761) 7.885 24.258 ( -2.149 -0.668 0.668) 2.347 24.264 ( 0.254 -0.450 0.450) 0.686 24.291 ( -4.220 -1.120 1.120) 4.507 25.082 ( 9.644 3.486 -3.486) 10.831 25.425 ( 3.915 6.280 -6.280) 9.705 25.624 ( 7.273 -2.333 2.333) 7.986 25.714 ( 4.899 -3.655 3.655) 7.122 26.260 ( -6.288 3.112 -3.112) 7.675 ======================= Grid point 112 (19/29) ======================= q-point: (-0.50 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.023 ( -1.093 -1.093 -0.000) 1.545 2.501 ( -1.344 -1.344 -0.000) 1.901 2.615 ( 12.101 12.101 -0.000) 17.114 2.750 ( 3.761 3.761 -0.000) 5.318 2.971 ( 0.192 0.192 -0.000) 0.271 3.493 ( 0.861 0.861 -0.000) 1.217 3.657 ( 2.883 2.883 0.000) 4.077 4.183 ( -11.010 -11.010 -0.000) 15.571 4.279 ( 0.843 0.843 -0.000) 1.192 4.419 ( -3.186 -3.186 -0.000) 4.506 4.611 ( 0.284 0.284 -0.000) 0.402 4.725 ( -5.717 -5.717 0.000) 8.085 5.201 ( 11.027 11.027 0.000) 15.594 5.236 ( 3.811 3.811 -0.000) 5.389 5.447 ( 11.327 11.327 -0.000) 16.019 5.592 ( 3.185 3.185 -0.000) 4.504 5.774 ( 9.831 9.831 -0.000) 13.903 5.991 ( 3.293 3.293 -0.000) 4.657 6.155 ( -3.532 -3.532 -0.000) 4.995 6.405 ( -0.283 -0.283 -0.000) 0.400 7.279 ( -7.377 -7.377 -0.000) 10.432 7.339 ( -7.253 -7.253 -0.000) 10.257 7.766 ( -10.808 -10.808 -0.000) 15.284 7.798 ( -0.104 -0.104 -0.000) 0.147 8.144 ( -6.750 -6.750 -0.000) 9.546 8.219 ( -2.805 -2.805 -0.000) 3.967 8.617 ( 10.461 10.461 -0.000) 14.794 9.139 ( 4.861 4.861 -0.000) 6.874 9.182 ( 22.734 22.734 -0.000) 32.151 9.377 ( 1.895 1.895 -0.000) 2.679 9.795 ( -0.693 -0.693 -0.000) 0.979 9.899 ( -3.583 -3.583 -0.000) 5.067 9.953 ( -2.742 -2.742 -0.000) 3.878 10.315 ( -0.487 -0.487 -0.000) 0.689 10.396 ( 0.025 0.025 -0.000) 0.036 10.773 ( -4.290 -4.290 -0.000) 6.067 11.400 ( -3.316 -3.316 0.000) 4.689 11.421 ( -2.342 -2.342 -0.000) 3.313 12.401 ( 3.266 3.266 0.000) 4.618 12.410 ( 4.305 4.305 -0.000) 6.089 12.923 ( -5.003 -5.003 -0.000) 7.076 13.015 ( -7.629 -7.629 -0.000) 10.789 13.053 ( -4.533 -4.533 -0.000) 6.410 13.774 ( -18.874 -18.874 -0.000) 26.693 14.755 ( 8.898 8.898 -0.000) 12.584 16.560 ( -1.428 -1.428 -0.000) 2.020 16.594 ( -5.274 -5.274 -0.000) 7.459 17.287 ( 16.342 16.342 -0.000) 23.111 17.614 ( 5.916 5.916 -0.000) 8.367 18.075 ( 3.011 3.011 -0.000) 4.258 18.709 ( 3.594 3.594 -0.000) 5.083 19.387 ( -4.839 -4.839 -0.000) 6.843 19.601 ( -11.079 -11.079 -0.000) 15.668 20.180 ( 5.440 5.440 -0.000) 7.693 20.278 ( 11.146 11.146 -0.000) 15.762 21.404 ( -7.518 -7.518 -0.000) 10.632 21.886 ( -11.085 -11.085 -0.000) 15.677 23.627 ( 1.909 1.909 -0.000) 2.699 23.700 ( 0.863 0.863 -0.000) 1.220 23.834 ( -0.559 -0.559 -0.000) 0.791 24.173 ( -4.940 -4.940 -0.000) 6.986 24.260 ( -2.004 -2.004 -0.000) 2.835 24.268 ( -2.780 -2.780 -0.000) 3.932 24.293 ( -0.444 -0.444 -0.000) 0.628 25.020 ( 9.890 9.890 -0.000) 13.986 25.460 ( 1.651 1.651 -0.000) 2.336 25.585 ( 4.318 4.318 -0.000) 6.107 25.827 ( 2.086 2.086 -0.000) 2.950 26.184 ( -2.583 -2.583 -0.000) 3.653 ======================= Grid point 114 (20/29) ======================= q-point: (-0.38 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.120 ( 5.762 6.411 7.732) 11.579 2.367 ( 7.060 -8.460 -8.348) 13.824 2.637 ( 17.538 -5.597 3.373) 18.716 2.898 ( -0.462 11.420 -0.660) 11.448 2.987 ( -0.746 2.851 -2.506) 3.869 3.394 ( 11.689 -8.952 1.339) 14.784 3.825 ( -5.919 16.750 -3.094) 18.032 4.043 ( -13.084 -13.575 7.654) 20.348 4.277 ( 5.957 -3.235 0.353) 6.788 4.317 ( -4.508 -0.673 -6.068) 7.589 4.545 ( 1.556 -1.507 -1.759) 2.791 4.773 ( -9.913 6.961 -2.627) 12.394 5.196 ( 7.930 6.297 -8.391) 13.151 5.267 ( 0.713 9.514 -10.104) 13.897 5.425 ( 26.938 -5.787 -3.380) 27.759 5.687 ( 6.118 11.537 1.577) 13.154 5.892 ( 1.672 -4.558 1.498) 5.081 6.164 ( -1.572 -6.542 11.159) 13.031 6.266 ( -3.540 12.614 6.837) 14.779 6.468 ( -0.115 4.843 2.550) 5.475 7.157 ( -1.034 -8.790 3.103) 9.379 7.273 ( -4.111 -7.580 2.571) 8.998 7.564 ( -15.431 -1.993 -8.101) 17.542 7.795 ( 2.749 -3.787 1.683) 4.973 8.113 ( -4.527 -4.821 6.461) 9.246 8.178 ( -4.002 -4.945 2.252) 6.748 8.721 ( 20.103 3.532 0.283) 20.413 9.191 ( -0.527 8.732 -7.212) 11.337 9.409 ( 21.801 17.915 -9.979) 29.930 9.417 ( 7.249 3.416 -0.066) 8.014 9.790 ( -2.839 -1.500 2.117) 3.846 9.827 ( -3.035 -5.423 0.564) 6.240 9.878 ( -1.912 -4.112 -1.327) 4.725 10.378 ( -4.762 7.754 1.973) 9.311 10.456 ( -0.375 -1.705 5.830) 6.086 10.637 ( -10.164 -2.021 -10.626) 14.843 11.294 ( -0.786 -4.536 -1.247) 4.770 11.434 ( -14.154 2.567 -1.742) 14.490 12.369 ( 8.601 7.205 -10.628) 15.455 12.496 ( 0.199 4.215 2.530) 4.920 12.846 ( -7.369 -6.635 1.315) 10.003 12.884 ( -9.956 -8.272 1.596) 13.042 13.171 ( -4.239 -7.212 19.462) 21.183 13.540 ( -16.090 -17.288 4.516) 24.045 14.845 ( 8.317 4.893 -1.477) 9.762 16.531 ( -2.516 -3.038 1.156) 4.111 16.556 ( -3.732 -0.830 0.338) 3.838 17.447 ( 16.470 13.017 -7.788) 22.391 17.717 ( 14.645 2.857 3.695) 15.372 18.091 ( 1.726 3.543 -3.803) 5.477 18.695 ( 9.522 2.529 -5.365) 11.218 19.363 ( -7.307 -3.628 3.971) 9.073 19.484 ( -11.475 -8.176 3.413) 14.498 20.241 ( 8.793 3.550 -0.825) 9.518 20.536 ( 0.186 18.581 4.435) 19.104 21.036 ( -6.747 -7.914 -23.013) 25.254 21.924 ( -12.896 -18.625 23.888) 32.922 23.628 ( 5.877 -1.274 0.728) 6.057 23.745 ( -1.838 4.129 -0.045) 4.520 23.808 ( -1.293 -0.483 -2.421) 2.787 24.100 ( -9.853 -6.706 3.534) 12.432 24.238 ( -0.976 -0.345 -0.157) 1.047 24.270 ( -0.051 -0.233 0.808) 0.843 24.285 ( -0.428 -0.681 0.138) 0.816 25.148 ( 10.501 7.813 -0.965) 13.124 25.394 ( 2.632 4.069 -9.654) 10.802 25.721 ( 6.224 2.616 7.061) 9.769 25.833 ( 4.522 -2.144 0.074) 5.005 26.129 ( -5.914 1.276 -4.665) 7.640 ======================= Grid point 123 (21/29) ======================= q-point: (-0.38 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.296 ( -0.045 -0.045 -7.148) 7.149 2.296 ( 4.751 4.751 2.442) 7.149 2.779 ( 4.996 4.996 -4.996) 8.654 2.913 ( -0.847 -0.847 -5.214) 5.350 2.913 ( 3.194 3.194 2.868) 5.350 3.644 ( 0.431 0.431 -14.886) 14.898 3.644 ( 10.067 10.067 4.388) 14.898 3.958 ( -14.786 -14.786 14.786) 25.610 4.317 ( -1.895 -1.895 -2.543) 3.694 4.317 ( 1.064 1.064 3.374) 3.694 4.495 ( -0.002 -0.002 0.002) 0.004 4.677 ( 0.456 0.456 -0.456) 0.790 5.162 ( 8.076 8.076 -9.969) 15.159 5.162 ( 9.338 9.338 -7.445) 15.159 5.590 ( 3.216 3.216 -3.216) 5.571 5.876 ( 2.867 2.867 -9.701) 10.514 5.876 ( 7.423 7.423 -0.589) 10.514 6.238 ( -6.861 -6.861 2.552) 10.033 6.238 ( -3.988 -3.988 8.298) 10.033 6.602 ( 3.347 3.347 -3.347) 5.797 7.200 ( -2.544 -2.544 2.544) 4.407 7.266 ( -4.134 -4.134 3.112) 6.623 7.266 ( -3.453 -3.453 4.474) 6.623 7.849 ( -1.446 -1.446 1.446) 2.505 8.149 ( -5.908 -5.908 3.845) 9.197 8.149 ( -4.532 -4.532 6.596) 9.197 9.004 ( 2.101 2.101 -17.192) 17.447 9.004 ( 12.162 12.162 2.929) 17.447 9.485 ( 3.673 3.673 -3.673) 6.362 9.493 ( 18.721 18.721 -18.721) 32.427 9.795 ( -4.294 -4.294 3.323) 6.923 9.795 ( -3.647 -3.647 4.618) 6.923 9.846 ( 0.811 0.811 -0.811) 1.405 10.384 ( -2.683 -2.683 -4.594) 5.958 10.384 ( 2.168 2.168 5.108) 5.958 10.556 ( -4.045 -4.045 4.045) 7.006 11.288 ( -3.593 -3.593 1.390) 5.269 11.288 ( -2.124 -2.124 4.328) 5.269 12.357 ( 11.436 11.436 -11.436) 19.808 12.540 ( 0.428 0.428 -0.428) 0.742 12.800 ( -7.744 -7.744 6.912) 12.950 12.800 ( -7.189 -7.189 8.021) 12.950 13.374 ( -15.363 -15.363 4.576) 22.203 13.374 ( -8.172 -8.172 18.959) 22.203 14.895 ( 4.400 4.400 -4.400) 7.621 16.527 ( -2.022 -2.022 1.371) 3.171 16.527 ( -1.588 -1.588 2.239) 3.171 17.506 ( 12.900 12.900 -12.900) 22.344 17.968 ( 0.204 0.204 -12.720) 12.723 17.968 ( 8.548 8.548 3.968) 12.723 18.717 ( 7.209 7.209 -7.209) 12.486 19.384 ( -8.332 -8.332 3.830) 12.390 19.384 ( -5.330 -5.330 9.833) 12.390 20.338 ( 3.497 3.497 -3.497) 6.057 20.673 ( -1.314 -1.314 -13.839) 13.963 20.673 ( 8.788 8.788 6.365) 13.963 22.010 ( -20.169 -20.169 20.169) 34.933 23.712 ( 0.088 0.088 -3.739) 3.741 23.712 ( 2.522 2.522 1.129) 3.741 23.763 ( -0.155 -0.155 0.155) 0.269 24.054 ( -7.371 -7.371 7.371) 12.767 24.231 ( 0.051 0.051 -0.051) 0.089 24.280 ( -0.558 -0.558 0.105) 0.795 24.280 ( -0.256 -0.256 0.709) 0.795 25.280 ( 3.696 3.696 -11.180) 12.342 25.280 ( 8.685 8.685 -1.202) 12.342 25.867 ( 0.355 0.355 -1.669) 1.743 25.867 ( 1.231 1.231 0.083) 1.743 26.004 ( 0.692 0.692 -0.692) 1.198 ======================= Grid point 164 (22/29) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.468 ( -1.509 -1.509 -1.509) 2.613 2.468 ( -1.480 -1.480 -1.480) 2.564 2.468 ( 2.989 2.989 2.989) 5.177 3.001 ( -0.000 -0.000 -0.000) 0.000 3.001 ( -0.000 -0.000 -0.000) 0.000 3.355 ( -4.013 -4.013 -4.013) 6.951 3.355 ( -3.937 -3.937 -3.937) 6.819 3.355 ( 7.951 7.951 7.951) 13.771 4.406 ( -0.332 -0.332 -0.332) 0.576 4.406 ( -0.326 -0.326 -0.326) 0.565 4.406 ( 0.658 0.658 0.658) 1.140 4.600 ( -0.000 -0.000 -0.000) 0.000 4.600 ( -0.000 -0.000 -0.000) 0.000 5.425 ( -0.812 -0.812 -0.812) 1.407 5.425 ( 0.402 0.402 0.402) 0.697 5.425 ( 0.410 0.410 0.410) 0.710 5.851 ( -0.000 -0.000 -0.000) 0.000 6.666 ( -0.850 -0.850 -0.850) 1.472 6.666 ( 0.421 0.421 0.421) 0.729 6.666 ( 0.429 0.429 0.429) 0.743 7.468 ( 0.000 0.000 0.000) 0.000 7.805 ( -3.351 -3.351 -3.351) 5.805 7.805 ( -3.288 -3.288 -3.288) 5.695 7.805 ( 6.639 6.639 6.639) 11.499 7.946 ( -0.000 -0.000 -0.000) 0.000 8.404 ( -0.000 -0.000 -0.000) 0.000 8.404 ( -0.000 -0.000 -0.000) 0.000 8.878 ( -5.802 -5.802 -5.802) 10.049 8.878 ( -5.692 -5.692 -5.692) 9.858 8.878 ( 11.493 11.493 11.493) 19.907 9.860 ( -1.740 -1.740 -1.740) 3.014 9.860 ( 0.862 0.862 0.862) 1.492 9.860 ( 0.878 0.878 0.878) 1.521 10.535 ( -1.581 -1.581 -1.581) 2.738 10.535 ( -1.551 -1.551 -1.551) 2.686 10.535 ( 3.131 3.131 3.131) 5.424 11.371 ( -4.287 -4.287 -4.287) 7.425 11.371 ( -4.205 -4.205 -4.205) 7.284 11.371 ( 8.492 8.492 8.492) 14.708 12.542 ( -0.000 -0.000 -0.000) 0.000 13.041 ( -0.000 -0.000 -0.000) 0.000 13.041 ( -0.000 -0.000 -0.000) 0.000 14.339 ( -4.050 -4.050 -4.050) 7.015 14.339 ( -3.973 -3.973 -3.973) 6.882 14.339 ( 8.024 8.024 8.024) 13.898 16.717 ( -1.822 -1.822 -1.822) 3.155 16.717 ( -1.787 -1.787 -1.787) 3.095 16.717 ( 3.609 3.609 3.609) 6.250 17.959 ( -4.717 -4.717 -4.717) 8.170 17.959 ( -4.628 -4.628 -4.628) 8.015 17.959 ( 9.345 9.345 9.345) 16.185 20.022 ( 0.000 0.000 0.000) 0.000 20.022 ( 0.000 0.000 0.000) 0.000 20.152 ( -0.310 -0.310 -0.310) 0.537 20.152 ( -0.304 -0.304 -0.304) 0.527 20.152 ( 0.614 0.614 0.614) 1.063 23.123 ( -0.000 -0.000 -0.000) 0.000 23.687 ( -1.008 -1.008 -1.008) 1.746 23.687 ( -0.989 -0.989 -0.989) 1.713 23.687 ( 1.997 1.997 1.997) 3.459 24.171 ( -0.000 -0.000 -0.000) 0.000 24.304 ( -0.000 -0.000 -0.000) 0.000 24.304 ( -0.000 -0.000 -0.000) 0.000 24.799 ( -7.254 -7.254 -7.254) 12.565 24.799 ( 3.592 3.592 3.592) 6.222 24.799 ( 3.662 3.662 3.662) 6.343 25.844 ( -1.014 -1.014 -1.014) 1.756 25.844 ( 0.502 0.502 0.502) 0.870 25.844 ( 0.512 0.512 0.512) 0.886 ======================= Grid point 171 (23/29) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 59 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.002 ( 30.113 0.000 0.000) 30.113 2.002 ( 30.113 0.000 0.000) 30.113 2.026 ( 10.438 0.000 0.000) 10.438 3.056 ( 11.031 0.000 0.000) 11.031 3.056 ( 11.031 0.000 0.000) 11.031 3.147 ( -10.766 -0.000 -0.000) 10.766 3.923 ( 3.725 0.000 0.000) 3.725 4.010 ( 12.923 0.000 0.000) 12.923 4.010 ( 12.923 0.000 0.000) 12.923 4.495 ( -7.571 -0.000 -0.000) 7.571 4.670 ( 27.428 0.000 0.000) 27.428 4.985 ( -15.237 -0.000 -0.000) 15.237 4.985 ( -15.237 -0.000 -0.000) 15.237 5.317 ( -20.341 -0.000 -0.000) 20.341 5.698 ( 3.958 0.000 0.000) 3.958 5.698 ( 3.958 0.000 0.000) 3.958 5.809 ( 2.134 0.000 0.000) 2.134 6.191 ( -16.098 -0.000 -0.000) 16.098 6.539 ( 0.005 0.000 0.000) 0.005 6.539 ( 0.005 0.000 0.000) 0.005 6.809 ( 17.886 0.000 0.000) 17.886 6.897 ( -0.178 -0.000 -0.000) 0.178 7.608 ( 8.140 0.000 0.000) 8.140 8.054 ( -5.114 -0.000 -0.000) 5.114 8.054 ( -5.114 -0.000 -0.000) 5.114 8.068 ( -14.072 -0.000 -0.000) 14.072 8.506 ( 15.752 0.000 0.000) 15.752 9.288 ( 7.608 0.000 0.000) 7.608 9.288 ( 7.608 0.000 0.000) 7.608 9.442 ( 24.971 0.000 0.000) 24.971 9.711 ( 4.962 0.000 0.000) 4.962 9.824 ( -6.996 -0.000 -0.000) 6.996 9.824 ( -6.996 -0.000 -0.000) 6.996 10.304 ( 1.632 0.000 0.000) 1.632 10.871 ( -10.924 -0.000 -0.000) 10.924 10.871 ( -10.924 -0.000 -0.000) 10.924 11.304 ( -5.058 -0.000 -0.000) 5.058 11.983 ( -34.784 -0.000 -0.000) 34.784 12.431 ( 0.682 0.000 0.000) 0.682 12.431 ( 0.682 0.000 0.000) 0.682 12.841 ( -6.253 -0.000 -0.000) 6.253 12.917 ( 0.273 0.000 0.000) 0.273 12.917 ( 0.273 0.000 0.000) 0.273 13.353 ( -15.344 -0.000 -0.000) 15.344 14.788 ( 11.232 0.000 0.000) 11.232 16.514 ( -3.792 -0.000 -0.000) 3.792 16.611 ( -4.387 -0.000 -0.000) 4.387 17.462 ( 18.113 0.000 0.000) 18.113 17.462 ( 18.113 0.000 0.000) 18.113 18.074 ( 8.997 0.000 0.000) 8.997 18.527 ( 16.166 0.000 0.000) 16.166 19.470 ( -11.694 -0.000 -0.000) 11.694 19.470 ( -11.694 -0.000 -0.000) 11.694 20.339 ( 0.820 0.000 0.000) 0.820 21.144 ( -4.375 -0.000 -0.000) 4.375 21.144 ( -4.375 -0.000 -0.000) 4.375 21.279 ( -8.977 -0.000 -0.000) 8.977 23.502 ( 6.729 0.000 0.000) 6.729 23.845 ( -1.678 -0.000 -0.000) 1.678 23.845 ( -1.678 -0.000 -0.000) 1.678 24.139 ( -11.835 -0.000 -0.000) 11.835 24.257 ( 0.316 0.000 0.000) 0.316 24.257 ( 0.316 0.000 0.000) 0.316 24.275 ( -3.086 -0.000 -0.000) 3.086 25.134 ( 9.121 0.000 0.000) 9.121 25.585 ( 1.819 0.000 0.000) 1.819 25.591 ( 8.349 0.000 0.000) 8.349 25.591 ( 8.349 0.000 0.000) 8.349 26.303 ( -6.852 -0.000 -0.000) 6.852 ======================= Grid point 180 (24/29) ======================= q-point: (-0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.181 ( 16.539 8.138 0.000) 18.433 2.387 ( 16.015 -1.507 0.000) 16.085 2.465 ( 22.937 -8.731 0.000) 24.543 3.006 ( -0.282 1.799 -0.000) 1.821 3.089 ( 0.984 6.085 -0.000) 6.164 3.201 ( 1.500 -10.525 0.000) 10.631 3.815 ( -16.374 -6.976 -0.000) 17.798 4.090 ( 4.350 12.919 -0.000) 13.631 4.211 ( 9.242 -3.807 0.000) 9.996 4.381 ( -7.537 -0.801 -0.000) 7.579 4.626 ( -8.805 12.303 -0.000) 15.129 4.815 ( -11.491 -1.269 -0.000) 11.561 5.194 ( -11.603 -13.503 0.000) 17.804 5.333 ( 42.028 -3.114 0.000) 42.143 5.542 ( -0.584 13.102 -0.000) 13.115 5.815 ( 8.257 -2.839 0.000) 8.731 5.836 ( -7.308 3.435 -0.000) 8.075 6.029 ( 8.871 2.633 0.000) 9.254 6.465 ( 0.532 12.485 -0.000) 12.497 6.523 ( -0.413 4.675 -0.000) 4.693 6.980 ( 1.430 -9.715 0.000) 9.819 7.118 ( 9.318 -10.240 0.000) 13.845 7.679 ( -3.634 7.780 -0.000) 8.587 7.775 ( -6.731 0.365 -0.000) 6.741 7.990 ( -6.063 -2.629 -0.000) 6.609 8.071 ( -5.578 -7.757 0.000) 9.555 8.766 ( 22.428 2.344 0.000) 22.550 9.358 ( 5.131 5.627 -0.000) 7.616 9.403 ( 6.693 -0.311 0.000) 6.700 9.682 ( 9.904 4.206 0.000) 10.760 9.735 ( -5.543 -4.049 -0.000) 6.864 9.747 ( -6.251 -4.027 -0.000) 7.436 9.829 ( 12.856 1.912 0.000) 12.997 10.349 ( 2.809 -1.550 0.000) 3.208 10.586 ( -12.255 14.677 -0.000) 19.121 10.716 ( -10.526 -0.348 -0.000) 10.532 11.226 ( -8.779 -4.804 -0.000) 10.007 11.470 ( -27.307 1.322 -0.000) 27.339 12.446 ( 1.717 -0.584 0.000) 1.814 12.508 ( -1.107 -5.790 0.000) 5.895 12.747 ( -7.381 -2.420 -0.000) 7.768 12.863 ( -3.652 4.493 -0.000) 5.790 12.950 ( -0.383 -2.956 0.000) 2.980 13.278 ( -11.580 -13.939 0.000) 18.122 14.909 ( 8.331 2.428 0.000) 8.677 16.487 ( -2.022 -1.706 -0.000) 2.645 16.550 ( -4.064 -0.091 -0.000) 4.065 17.672 ( 19.055 7.894 0.000) 20.626 17.718 ( 17.377 1.497 0.000) 17.441 18.163 ( 5.135 2.687 0.000) 5.796 18.738 ( 12.784 0.018 0.000) 12.784 19.316 ( -10.100 -0.698 -0.000) 10.124 19.353 ( -10.465 -5.454 -0.000) 11.801 20.327 ( 4.921 5.072 -0.000) 7.067 20.783 ( -4.762 21.208 -0.000) 21.736 21.125 ( -7.975 -8.769 0.000) 11.854 21.413 ( -11.357 -20.648 0.000) 23.565 23.605 ( 6.419 -0.986 0.000) 6.494 23.799 ( -1.839 3.037 -0.000) 3.550 23.823 ( -1.344 -0.155 -0.000) 1.353 23.988 ( -12.061 -4.443 -0.000) 12.853 24.248 ( -0.055 0.700 -0.000) 0.702 24.261 ( 0.069 -0.105 0.000) 0.126 24.273 ( -0.207 -0.894 0.000) 0.917 25.244 ( 10.011 3.911 0.000) 10.748 25.539 ( 1.806 5.059 -0.000) 5.372 25.696 ( 8.269 2.551 0.000) 8.653 25.777 ( 6.801 -5.539 0.000) 8.771 26.184 ( -7.457 1.790 -0.000) 7.668 ======================= Grid point 187 (25/29) ======================= q-point: (-0.50 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 87 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.196 ( 12.899 12.899 -0.000) 18.242 2.536 ( 5.027 5.027 -0.000) 7.109 2.840 ( 2.385 2.385 0.000) 3.373 2.879 ( 5.837 5.837 -0.000) 8.255 3.012 ( 2.608 2.608 -0.000) 3.688 3.550 ( 3.361 3.361 -0.000) 4.753 3.557 ( -15.538 -15.538 0.000) 21.973 3.940 ( 1.234 1.234 -0.000) 1.745 4.317 ( 1.706 1.706 -0.000) 2.413 4.321 ( -2.430 -2.430 -0.000) 3.436 4.571 ( -4.713 -4.713 -0.000) 6.665 4.673 ( -0.232 -0.232 0.000) 0.327 5.220 ( -9.250 -9.250 -0.000) 13.082 5.367 ( -5.853 -5.853 -0.000) 8.277 5.730 ( 9.088 9.088 -0.000) 12.853 5.845 ( 16.869 16.869 0.000) 23.856 5.897 ( 3.551 3.551 0.000) 5.021 6.106 ( 2.907 2.907 -0.000) 4.111 6.299 ( 15.311 15.311 -0.000) 21.653 6.483 ( 4.966 4.966 -0.000) 7.022 7.113 ( -3.014 -3.014 0.000) 4.263 7.198 ( -0.502 -0.502 -0.000) 0.710 7.521 ( -6.041 -6.041 -0.000) 8.543 7.792 ( -0.280 -0.280 -0.000) 0.396 7.967 ( -5.541 -5.541 -0.000) 7.836 8.088 ( -6.428 -6.428 -0.000) 9.090 8.969 ( 13.740 13.740 -0.000) 19.431 9.309 ( 6.698 6.698 -0.000) 9.473 9.456 ( 3.579 3.579 -0.000) 5.061 9.675 ( -3.233 -3.233 -0.000) 4.572 9.755 ( -6.293 -6.293 -0.000) 8.899 9.758 ( 0.297 0.297 0.000) 0.420 9.927 ( 12.682 12.682 -0.000) 17.935 10.334 ( 1.564 1.564 -0.000) 2.212 10.397 ( 0.167 0.167 0.000) 0.237 10.624 ( -5.876 -5.876 -0.000) 8.310 11.181 ( -12.106 -12.106 -0.000) 17.121 11.271 ( -9.624 -9.624 -0.000) 13.611 12.479 ( 1.465 1.465 -0.000) 2.071 12.531 ( 2.065 2.065 -0.000) 2.920 12.724 ( -10.483 -10.483 -0.000) 14.825 12.776 ( -1.578 -1.578 -0.000) 2.232 12.970 ( -1.974 -1.974 -0.000) 2.792 13.309 ( -12.843 -12.843 -0.000) 18.162 14.952 ( 5.279 5.279 -0.000) 7.466 16.494 ( -2.058 -2.058 -0.000) 2.910 16.511 ( -1.762 -1.762 0.000) 2.492 17.758 ( 15.542 15.542 -0.000) 21.980 17.847 ( 9.935 9.935 -0.000) 14.050 18.166 ( 3.044 3.044 -0.000) 4.304 18.846 ( 5.469 5.469 0.000) 7.735 19.236 ( -5.262 -5.262 -0.000) 7.442 19.319 ( -8.611 -8.611 -0.000) 12.178 20.354 ( 6.215 6.215 -0.000) 8.789 20.553 ( 7.981 7.981 -0.000) 11.288 21.135 ( -10.337 -10.337 -0.000) 14.619 21.481 ( -16.176 -16.176 -0.000) 22.877 23.695 ( 2.639 2.639 -0.000) 3.733 23.724 ( 0.486 0.486 0.000) 0.687 23.814 ( -0.740 -0.740 -0.000) 1.047 23.935 ( -8.246 -8.246 -0.000) 11.661 24.243 ( 0.383 0.383 -0.000) 0.541 24.262 ( -0.080 -0.080 -0.000) 0.113 24.278 ( -0.545 -0.545 -0.000) 0.771 25.292 ( 8.678 8.678 -0.000) 12.273 25.512 ( 1.781 1.781 -0.000) 2.518 25.739 ( 5.904 5.904 -0.000) 8.349 25.893 ( 2.189 2.189 -0.000) 3.096 26.089 ( -3.750 -3.750 -0.000) 5.303 ======================= Grid point 189 (26/29) ======================= q-point: (-0.38 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.427 ( 10.708 9.018 -9.018) 16.652 2.445 ( 15.757 5.227 -5.227) 17.405 2.795 ( 15.258 -4.149 4.149) 16.347 3.007 ( -2.589 5.329 -5.329) 7.969 3.007 ( -2.257 4.593 -4.593) 6.876 3.371 ( 2.766 -17.629 17.629) 25.084 3.663 ( -6.429 -4.186 4.186) 8.739 3.959 ( -10.560 11.742 -11.742) 19.679 4.308 ( 2.568 1.058 -1.058) 2.972 4.319 ( 4.279 -1.211 1.211) 4.609 4.508 ( -4.410 1.296 -1.296) 4.775 4.683 ( -8.939 -0.610 0.610) 8.981 5.110 ( -10.003 -12.736 12.736) 20.602 5.288 ( -17.840 -0.218 0.218) 17.843 5.790 ( 15.698 8.791 -8.791) 20.025 5.927 ( 12.256 1.634 -1.634) 12.472 5.988 ( 17.952 3.598 -3.598) 18.659 6.145 ( 10.771 1.332 -1.332) 10.934 6.399 ( -0.610 10.299 -10.299) 14.578 6.610 ( 11.561 -1.452 1.452) 11.742 7.079 ( 4.917 -5.038 5.038) 8.657 7.238 ( 4.959 0.092 -0.092) 4.961 7.403 ( -13.698 10.765 -10.765) 20.480 7.791 ( 1.940 -2.118 2.118) 3.569 7.977 ( -5.678 -5.334 5.334) 9.442 8.010 ( -7.181 -5.260 5.260) 10.339 9.079 ( 22.146 2.961 -2.961) 22.538 9.328 ( 1.631 9.761 -9.761) 13.900 9.526 ( 6.979 -0.580 0.580) 7.027 9.657 ( -6.539 -4.835 4.835) 9.461 9.666 ( -5.906 -4.374 4.374) 8.552 9.719 ( -5.356 -2.513 2.513) 6.428 10.053 ( 21.205 11.404 -11.404) 26.641 10.410 ( 0.933 -3.492 3.492) 5.025 10.424 ( -6.594 5.387 -5.387) 10.076 10.486 ( -8.297 3.450 -3.450) 9.625 11.129 ( -11.456 -7.520 7.520) 15.632 11.153 ( -19.682 -6.903 6.903) 21.971 12.513 ( 0.774 -2.626 2.626) 3.794 12.529 ( 3.719 -3.831 3.831) 6.571 12.645 ( -9.307 -2.164 2.164) 9.797 12.721 ( -2.684 7.767 -7.767) 11.307 13.045 ( -0.804 -7.810 7.810) 11.074 13.177 ( -10.712 -6.386 6.386) 14.011 14.991 ( 5.358 2.365 -2.365) 6.316 16.477 ( -0.865 -1.304 1.304) 2.037 16.501 ( -2.890 -0.390 0.390) 2.942 17.838 ( 15.298 9.556 -9.556) 20.412 17.978 ( 15.895 0.477 -0.477) 15.909 18.171 ( 0.741 5.097 -5.097) 7.246 18.872 ( 8.373 3.085 -3.085) 9.442 19.213 ( -6.506 -3.287 3.287) 7.997 19.246 ( -8.965 -4.128 4.128) 10.698 20.404 ( 8.134 1.870 -1.870) 8.553 20.726 ( -1.064 4.976 -4.976) 7.116 20.868 ( -8.031 4.697 -4.697) 10.421 21.434 ( -15.592 -19.208 19.208) 31.321 23.694 ( 4.922 -1.064 1.064) 5.147 23.773 ( -2.791 0.730 -0.730) 2.976 23.777 ( -1.047 1.812 -1.812) 2.768 23.881 ( -7.247 -4.342 4.342) 9.499 24.244 ( 0.323 0.576 -0.576) 0.877 24.266 ( -0.051 -0.372 0.372) 0.528 24.271 ( -0.393 -0.351 0.351) 0.633 25.371 ( 9.826 2.425 -2.425) 10.407 25.494 ( 0.646 6.026 -6.026) 8.546 25.852 ( 7.166 -1.200 1.200) 7.364 25.857 ( 4.852 -1.005 1.005) 5.056 26.058 ( -7.265 2.051 -2.051) 7.823 ======================= Grid point 258 (27/29) ======================= q-point: (-0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.557 ( 24.278 0.000 0.000) 24.278 2.690 ( 16.471 0.000 0.000) 16.471 2.690 ( 16.471 0.000 0.000) 16.471 2.927 ( -1.031 -0.000 -0.000) 1.031 3.121 ( -2.571 -0.000 -0.000) 2.571 3.121 ( -2.571 -0.000 -0.000) 2.571 3.589 ( -5.680 -0.000 -0.000) 5.680 4.231 ( -13.124 -0.000 -0.000) 13.124 4.288 ( 5.281 0.000 0.000) 5.281 4.288 ( 5.281 0.000 0.000) 5.281 4.668 ( -7.757 -0.000 -0.000) 7.757 4.668 ( -7.757 -0.000 -0.000) 7.757 4.687 ( -19.630 -0.000 -0.000) 19.630 5.266 ( -33.289 -0.000 -0.000) 33.289 5.965 ( 14.467 0.000 0.000) 14.467 5.965 ( 14.467 0.000 0.000) 14.467 5.995 ( 35.533 0.000 0.000) 35.533 6.215 ( 12.888 0.000 0.000) 12.888 6.593 ( 2.525 0.000 0.000) 2.525 6.593 ( 2.525 0.000 0.000) 2.525 6.980 ( 11.306 0.000 0.000) 11.306 7.221 ( 12.126 0.000 0.000) 12.126 7.648 ( -13.299 -0.000 -0.000) 13.299 7.771 ( 2.130 0.000 0.000) 2.130 7.884 ( -6.039 -0.000 -0.000) 6.039 7.884 ( -6.039 -0.000 -0.000) 6.039 9.134 ( 25.239 0.000 0.000) 25.239 9.504 ( 6.339 0.000 0.000) 6.339 9.504 ( 6.339 0.000 0.000) 6.339 9.575 ( -8.441 -0.000 -0.000) 8.441 9.575 ( -8.441 -0.000 -0.000) 8.441 9.636 ( -6.687 -0.000 -0.000) 6.687 10.231 ( 23.281 0.000 0.000) 23.281 10.364 ( 1.637 0.000 0.000) 1.637 10.564 ( -10.076 -0.000 -0.000) 10.076 10.564 ( -10.076 -0.000 -0.000) 10.076 10.962 ( -18.041 -0.000 -0.000) 18.041 11.013 ( -29.436 -0.000 -0.000) 29.436 12.454 ( 1.643 0.000 0.000) 1.643 12.454 ( 1.643 0.000 0.000) 1.643 12.641 ( -7.717 -0.000 -0.000) 7.717 12.927 ( -0.283 -0.000 -0.000) 0.283 12.927 ( -0.283 -0.000 -0.000) 0.283 13.014 ( -7.548 -0.000 -0.000) 7.548 15.026 ( 5.668 0.000 0.000) 5.668 16.458 ( -0.659 -0.000 -0.000) 0.659 16.497 ( -3.088 -0.000 -0.000) 3.088 17.986 ( 16.832 0.000 0.000) 16.832 17.986 ( 16.832 0.000 0.000) 16.832 18.245 ( 2.575 0.000 0.000) 2.575 18.904 ( 9.652 0.000 0.000) 9.652 19.178 ( -8.209 -0.000 -0.000) 8.209 19.178 ( -8.209 -0.000 -0.000) 8.209 20.442 ( 6.545 0.000 0.000) 6.545 20.935 ( -8.646 -0.000 -0.000) 8.646 20.935 ( -8.646 -0.000 -0.000) 8.646 21.003 ( -9.893 -0.000 -0.000) 9.893 23.674 ( 3.365 0.000 0.000) 3.365 23.801 ( -7.800 -0.000 -0.000) 7.800 23.805 ( -1.038 -0.000 -0.000) 1.038 23.805 ( -1.038 -0.000 -0.000) 1.038 24.258 ( 0.029 0.000 0.000) 0.029 24.260 ( -0.024 -0.000 -0.000) 0.024 24.260 ( -0.024 -0.000 -0.000) 0.024 25.406 ( 9.148 0.000 0.000) 9.148 25.591 ( -0.866 -0.000 -0.000) 0.866 25.832 ( 7.359 0.000 0.000) 7.359 25.832 ( 7.359 0.000 0.000) 7.359 26.089 ( -7.566 -0.000 -0.000) 7.566 ======================= Grid point 267 (28/29) ======================= q-point: (-0.50 0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 82 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.654 ( 15.882 15.882 -0.000) 22.460 2.784 ( 9.820 9.820 -0.000) 13.887 2.908 ( 3.619 3.619 0.000) 5.118 3.000 ( 3.914 3.914 -0.000) 5.535 3.077 ( 1.597 1.597 -0.000) 2.258 3.100 ( -12.929 -12.929 -0.000) 18.285 3.675 ( 5.487 5.487 -0.000) 7.760 3.929 ( -3.538 -3.538 -0.000) 5.004 4.336 ( 2.949 2.949 0.000) 4.170 4.372 ( 1.971 1.971 -0.000) 2.787 4.466 ( -2.605 -2.605 -0.000) 3.684 4.589 ( -4.625 -4.625 0.000) 6.541 4.769 ( -17.379 -17.379 -0.000) 24.577 4.919 ( -20.896 -20.896 -0.000) 29.551 6.070 ( 11.738 11.738 -0.000) 16.600 6.102 ( 8.799 8.799 -0.000) 12.444 6.209 ( 4.469 4.469 0.000) 6.320 6.362 ( 14.809 14.809 0.000) 20.943 6.600 ( 2.390 2.390 -0.000) 3.379 6.613 ( 3.829 3.829 -0.000) 5.415 7.183 ( 8.656 8.656 0.000) 12.242 7.324 ( 7.070 7.070 -0.000) 9.999 7.420 ( -1.295 -1.295 -0.000) 1.832 7.784 ( -0.255 -0.255 -0.000) 0.360 7.835 ( -3.580 -3.580 -0.000) 5.063 7.878 ( -7.122 -7.122 -0.000) 10.072 9.368 ( 13.168 13.168 -0.000) 18.622 9.474 ( 1.720 1.720 -0.000) 2.433 9.505 ( -5.366 -5.366 -0.000) 7.588 9.567 ( 3.517 3.517 -0.000) 4.974 9.574 ( -8.134 -8.134 0.000) 11.503 9.586 ( -1.917 -1.917 -0.000) 2.711 10.373 ( 2.281 2.281 0.000) 3.226 10.400 ( 2.665 2.665 0.000) 3.769 10.420 ( 10.455 10.455 0.000) 14.786 10.461 ( -4.967 -4.967 -0.000) 7.025 10.785 ( -13.523 -13.523 -0.000) 19.124 10.857 ( -17.192 -17.192 -0.000) 24.313 12.482 ( -0.089 -0.089 -0.000) 0.125 12.512 ( -1.324 -1.324 -0.000) 1.872 12.540 ( -3.093 -3.093 0.000) 4.375 12.851 ( 3.890 3.890 -0.000) 5.501 12.927 ( -1.010 -1.010 -0.000) 1.428 13.027 ( -7.300 -7.300 -0.000) 10.324 15.067 ( 2.814 2.814 -0.000) 3.980 16.460 ( -0.596 -0.596 -0.000) 0.843 16.469 ( -1.120 -1.120 0.000) 1.585 18.118 ( 9.421 9.421 -0.000) 13.324 18.134 ( 8.798 8.798 -0.000) 12.443 18.238 ( 1.904 1.904 -0.000) 2.693 18.987 ( 3.934 3.934 0.000) 5.564 19.105 ( -3.694 -3.694 -0.000) 5.224 19.121 ( -5.042 -5.042 -0.000) 7.130 20.515 ( 5.000 5.000 -0.000) 7.072 20.725 ( 4.062 4.062 -0.000) 5.745 20.879 ( -6.717 -6.717 -0.000) 9.499 21.035 ( -13.880 -13.880 -0.000) 19.630 23.683 ( -3.534 -3.534 -0.000) 4.998 23.762 ( 1.829 1.829 0.000) 2.586 23.794 ( -0.704 -0.704 -0.000) 0.996 23.798 ( -0.827 -0.827 -0.000) 1.170 24.254 ( 0.342 0.342 -0.000) 0.483 24.260 ( -0.047 -0.047 -0.000) 0.067 24.265 ( -0.350 -0.350 -0.000) 0.495 25.494 ( 5.230 5.230 -0.000) 7.397 25.555 ( 1.141 1.141 0.000) 1.613 25.887 ( 4.004 4.004 -0.000) 5.662 25.937 ( 0.847 0.847 -0.000) 1.197 25.990 ( -2.830 -2.830 0.000) 4.003 ======================= Grid point 348 (29/29) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.98e-04 2.98e-04 2.98e-04 2.98e-04 Number of triplets: 19 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.883 ( -0.000 -0.000 0.000) 0.000 2.883 ( -0.000 -0.000 0.000) 0.000 2.883 ( -0.000 -0.000 0.000) 0.000 3.101 ( -0.000 -0.000 0.000) 0.000 3.101 ( -0.000 -0.000 0.000) 0.000 3.101 ( -0.000 -0.000 0.000) 0.000 3.826 ( 0.000 0.000 -0.000) 0.000 3.826 ( -0.000 -0.000 0.000) 0.000 4.425 ( 0.000 0.000 -0.000) 0.000 4.425 ( 0.000 0.000 -0.000) 0.000 4.425 ( 0.000 0.000 0.000) 0.000 4.476 ( -0.000 -0.000 0.000) 0.000 4.476 ( -0.000 -0.000 0.000) 0.000 4.476 ( -0.000 -0.000 0.000) 0.000 6.263 ( -0.000 -0.000 0.000) 0.000 6.263 ( -0.000 -0.000 0.000) 0.000 6.263 ( -0.000 -0.000 0.000) 0.000 6.619 ( -0.000 -0.000 0.000) 0.000 6.619 ( -0.000 -0.000 0.000) 0.000 6.619 ( -0.000 -0.000 0.000) 0.000 7.363 ( 0.000 0.000 -0.000) 0.000 7.428 ( -0.000 -0.000 0.000) 0.000 7.428 ( -0.000 -0.000 0.000) 0.000 7.778 ( -0.000 -0.000 0.000) 0.000 7.778 ( -0.000 -0.000 0.000) 0.000 7.778 ( -0.000 -0.000 0.000) 0.000 9.413 ( -0.000 -0.000 0.000) 0.000 9.413 ( -0.000 -0.000 0.000) 0.000 9.413 ( -0.000 -0.000 0.000) 0.000 9.635 ( -0.000 -0.000 0.000) 0.000 9.635 ( -0.000 -0.000 0.000) 0.000 9.635 ( -0.000 -0.000 0.000) 0.000 10.387 ( 0.000 0.000 0.000) 0.000 10.387 ( -0.000 -0.000 0.000) 0.000 10.387 ( -0.000 -0.000 0.000) 0.000 10.554 ( -0.000 -0.000 0.000) 0.000 10.554 ( -0.000 -0.000 0.000) 0.000 10.627 ( 0.000 0.000 -0.000) 0.000 12.494 ( -0.000 -0.000 0.000) 0.000 12.494 ( -0.000 -0.000 0.000) 0.000 12.494 ( -0.000 -0.000 0.000) 0.000 12.913 ( -0.000 -0.000 0.000) 0.000 12.913 ( -0.000 -0.000 0.000) 0.000 12.913 ( -0.000 -0.000 0.000) 0.000 15.108 ( -0.000 -0.000 0.000) 0.000 16.452 ( -0.000 -0.000 0.000) 0.000 16.452 ( -0.000 -0.000 0.000) 0.000 18.267 ( -0.000 -0.000 0.000) 0.000 18.267 ( -0.000 -0.000 0.000) 0.000 18.267 ( -0.000 -0.000 0.000) 0.000 19.046 ( 0.000 0.000 0.000) 0.000 19.046 ( -0.000 -0.000 0.000) 0.000 19.046 ( -0.000 -0.000 0.000) 0.000 20.623 ( 0.000 0.000 -0.000) 0.000 20.783 ( -0.000 -0.000 0.000) 0.000 20.783 ( -0.000 -0.000 0.000) 0.000 20.783 ( -0.000 -0.000 0.000) 0.000 23.622 ( -0.000 -0.000 0.000) 0.000 23.789 ( 0.000 0.000 0.000) 0.000 23.789 ( -0.000 -0.000 0.000) 0.000 23.789 ( -0.000 -0.000 0.000) 0.000 24.259 ( -0.000 -0.000 0.000) 0.000 24.259 ( -0.000 -0.000 0.000) 0.000 24.259 ( -0.000 -0.000 0.000) 0.000 25.572 ( -0.000 -0.000 0.000) 0.000 25.572 ( -0.000 -0.000 0.000) 0.000 25.947 ( -0.000 -0.000 0.000) 0.000 25.947 ( -0.000 -0.000 0.000) 0.000 25.947 ( -0.000 -0.000 0.000) 0.000 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/35328 10.0 2301.481 2301.481 2301.481 -0.000 0.000 0.000 3/35328 20.0 289.854 289.854 289.854 -0.000 0.000 0.000 3/35328 30.0 98.735 98.735 98.735 -0.000 0.000 0.000 3/35328 40.0 52.752 52.752 52.752 -0.000 0.000 0.000 3/35328 50.0 34.634 34.634 34.634 -0.000 0.000 0.000 3/35328 60.0 25.500 25.500 25.500 -0.000 0.000 0.000 3/35328 70.0 20.152 20.152 20.152 -0.000 0.000 0.000 3/35328 80.0 16.684 16.684 16.684 -0.000 0.000 0.000 3/35328 90.0 14.265 14.265 14.265 -0.000 0.000 0.000 3/35328 100.0 12.484 12.484 12.484 -0.000 0.000 0.000 3/35328 110.0 11.118 11.118 11.118 -0.000 0.000 0.000 3/35328 120.0 10.036 10.036 10.036 -0.000 0.000 0.000 3/35328 130.0 9.157 9.157 9.157 -0.000 0.000 0.000 3/35328 140.0 8.428 8.428 8.428 -0.000 0.000 0.000 3/35328 150.0 7.813 7.813 7.813 -0.000 0.000 0.000 3/35328 160.0 7.287 7.287 7.287 -0.000 0.000 0.000 3/35328 170.0 6.832 6.832 6.832 -0.000 0.000 0.000 3/35328 180.0 6.433 6.433 6.433 -0.000 0.000 0.000 3/35328 190.0 6.081 6.081 6.081 -0.000 0.000 0.000 3/35328 200.0 5.768 5.768 5.768 -0.000 0.000 0.000 3/35328 210.0 5.487 5.487 5.487 -0.000 0.000 0.000 3/35328 220.0 5.234 5.234 5.234 -0.000 0.000 0.000 3/35328 230.0 5.004 5.004 5.004 -0.000 0.000 0.000 3/35328 240.0 4.795 4.795 4.795 -0.000 0.000 0.000 3/35328 250.0 4.603 4.603 4.603 -0.000 0.000 0.000 3/35328 260.0 4.427 4.427 4.427 -0.000 0.000 0.000 3/35328 270.0 4.264 4.264 4.264 -0.000 0.000 0.000 3/35328 280.0 4.113 4.113 4.113 -0.000 0.000 0.000 3/35328 290.0 3.973 3.973 3.973 -0.000 0.000 0.000 3/35328 300.0 3.843 3.843 3.843 -0.000 0.000 0.000 3/35328 310.0 3.721 3.721 3.721 -0.000 0.000 0.000 3/35328 320.0 3.607 3.607 3.607 -0.000 0.000 0.000 3/35328 330.0 3.500 3.500 3.500 -0.000 0.000 0.000 3/35328 340.0 3.399 3.399 3.399 -0.000 0.000 0.000 3/35328 350.0 3.304 3.304 3.304 -0.000 0.000 0.000 3/35328 360.0 3.214 3.214 3.214 -0.000 0.000 0.000 3/35328 370.0 3.129 3.129 3.129 -0.000 0.000 0.000 3/35328 380.0 3.049 3.049 3.049 -0.000 0.000 0.000 3/35328 390.0 2.973 2.973 2.973 -0.000 0.000 0.000 3/35328 400.0 2.900 2.900 2.900 -0.000 0.000 0.000 3/35328 410.0 2.831 2.831 2.831 -0.000 0.000 0.000 3/35328 420.0 2.765 2.765 2.765 -0.000 0.000 0.000 3/35328 430.0 2.703 2.703 2.703 -0.000 0.000 0.000 3/35328 440.0 2.643 2.643 2.643 -0.000 0.000 0.000 3/35328 450.0 2.585 2.585 2.585 -0.000 0.000 0.000 3/35328 460.0 2.531 2.531 2.531 -0.000 0.000 0.000 3/35328 470.0 2.478 2.478 2.478 -0.000 0.000 0.000 3/35328 480.0 2.428 2.428 2.428 -0.000 0.000 0.000 3/35328 490.0 2.379 2.379 2.379 -0.000 0.000 0.000 3/35328 500.0 2.333 2.333 2.333 -0.000 0.000 0.000 3/35328 510.0 2.288 2.288 2.288 -0.000 0.000 0.000 3/35328 520.0 2.245 2.245 2.245 -0.000 0.000 0.000 3/35328 530.0 2.204 2.204 2.204 -0.000 0.000 0.000 3/35328 540.0 2.164 2.164 2.164 -0.000 0.000 0.000 3/35328 550.0 2.125 2.125 2.125 -0.000 0.000 0.000 3/35328 560.0 2.088 2.088 2.088 -0.000 0.000 0.000 3/35328 570.0 2.052 2.052 2.052 -0.000 0.000 0.000 3/35328 580.0 2.018 2.018 2.018 -0.000 0.000 0.000 3/35328 590.0 1.984 1.984 1.984 -0.000 0.000 0.000 3/35328 600.0 1.952 1.952 1.952 -0.000 0.000 0.000 3/35328 610.0 1.921 1.921 1.921 -0.000 0.000 0.000 3/35328 620.0 1.890 1.890 1.890 -0.000 0.000 0.000 3/35328 630.0 1.861 1.861 1.861 -0.000 0.000 0.000 3/35328 640.0 1.832 1.832 1.832 -0.000 0.000 0.000 3/35328 650.0 1.805 1.805 1.805 -0.000 0.000 0.000 3/35328 660.0 1.778 1.778 1.778 -0.000 0.000 0.000 3/35328 670.0 1.752 1.752 1.752 -0.000 0.000 0.000 3/35328 680.0 1.727 1.727 1.727 -0.000 0.000 0.000 3/35328 690.0 1.702 1.702 1.702 -0.000 0.000 0.000 3/35328 700.0 1.678 1.678 1.678 -0.000 0.000 0.000 3/35328 710.0 1.655 1.655 1.655 -0.000 0.000 0.000 3/35328 720.0 1.633 1.633 1.633 -0.000 0.000 0.000 3/35328 730.0 1.611 1.611 1.611 -0.000 0.000 0.000 3/35328 740.0 1.589 1.589 1.589 -0.000 0.000 0.000 3/35328 750.0 1.568 1.568 1.568 -0.000 0.000 0.000 3/35328 760.0 1.548 1.548 1.548 -0.000 0.000 0.000 3/35328 770.0 1.528 1.528 1.528 -0.000 0.000 0.000 3/35328 780.0 1.509 1.509 1.509 -0.000 0.000 0.000 3/35328 790.0 1.490 1.490 1.490 -0.000 0.000 0.000 3/35328 800.0 1.472 1.472 1.472 -0.000 0.000 0.000 3/35328 810.0 1.454 1.454 1.454 -0.000 0.000 0.000 3/35328 820.0 1.437 1.437 1.437 -0.000 0.000 0.000 3/35328 830.0 1.420 1.420 1.420 -0.000 0.000 0.000 3/35328 840.0 1.403 1.403 1.403 -0.000 0.000 0.000 3/35328 850.0 1.387 1.387 1.387 -0.000 0.000 0.000 3/35328 860.0 1.371 1.371 1.371 -0.000 0.000 0.000 3/35328 870.0 1.355 1.355 1.355 -0.000 0.000 0.000 3/35328 880.0 1.340 1.340 1.340 -0.000 0.000 0.000 3/35328 890.0 1.325 1.325 1.325 -0.000 0.000 0.000 3/35328 900.0 1.311 1.311 1.311 -0.000 0.000 0.000 3/35328 910.0 1.297 1.297 1.297 -0.000 0.000 0.000 3/35328 920.0 1.283 1.283 1.283 -0.000 0.000 0.000 3/35328 930.0 1.269 1.269 1.269 -0.000 0.000 0.000 3/35328 940.0 1.256 1.256 1.256 -0.000 0.000 0.000 3/35328 950.0 1.243 1.243 1.243 -0.000 0.000 0.000 3/35328 960.0 1.230 1.230 1.230 -0.000 0.000 0.000 3/35328 970.0 1.218 1.218 1.218 -0.000 0.000 0.000 3/35328 980.0 1.205 1.205 1.205 -0.000 0.000 0.000 3/35328 990.0 1.193 1.193 1.193 -0.000 0.000 0.000 3/35328 1000.0 1.182 1.182 1.182 -0.000 0.000 0.000 3/35328 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 22:26:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|