----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 02:19:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.562930380000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.562930380000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.562930380000000 Atomic positions (fractional): *1 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 2 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 3 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 4 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 *5 N 0.82283260093446 0.17716739906554 0.67716739906554 14.007 6 N 0.82283260093446 0.32283260093446 0.17716739906554 14.007 7 N 0.67716739906554 0.82283260093446 0.17716739906554 14.007 8 N 0.67716739906554 0.67716739906554 0.67716739906554 14.007 9 N 0.32283260093446 0.17716739906554 0.82283260093446 14.007 10 N 0.32283260093446 0.32283260093446 0.32283260093446 14.007 11 N 0.17716739906554 0.67716739906554 0.82283260093446 14.007 12 N 0.17716739906554 0.82283260093446 0.32283260093446 14.007 *13 O 0.93960300100611 0.20480688641867 0.17639616273555 15.999 14 O 0.93960300100611 0.29519311358133 0.67639616273555 15.999 15 O 0.82360383726445 0.43960300100611 0.29519311358133 15.999 16 O 0.82360383726445 0.06039699899389 0.79519311358133 15.999 17 O 0.79519311358133 0.67639616273555 0.56039699899389 15.999 18 O 0.79519311358133 0.82360383726445 0.06039699899389 15.999 19 O 0.70480688641867 0.32360383726445 0.06039699899389 15.999 20 O 0.70480688641867 0.17639616273555 0.56039699899389 15.999 21 O 0.67639616273555 0.93960300100611 0.29519311358133 15.999 22 O 0.67639616273555 0.56039699899389 0.79519311358133 15.999 23 O 0.56039699899389 0.70480688641867 0.17639616273555 15.999 24 O 0.56039699899389 0.79519311358133 0.67639616273555 15.999 25 O 0.43960300100611 0.20480688641867 0.32360383726445 15.999 26 O 0.43960300100611 0.29519311358133 0.82360383726445 15.999 27 O 0.32360383726445 0.43960300100611 0.20480688641867 15.999 28 O 0.32360383726445 0.06039699899389 0.70480688641867 15.999 29 O 0.29519311358133 0.67639616273555 0.93960300100611 15.999 30 O 0.29519311358133 0.82360383726445 0.43960300100611 15.999 31 O 0.20480688641867 0.17639616273555 0.93960300100611 15.999 32 O 0.20480688641867 0.32360383726445 0.43960300100611 15.999 33 O 0.17639616273555 0.56039699899389 0.70480688641867 15.999 34 O 0.17639616273555 0.93960300100611 0.20480688641867 15.999 35 O 0.06039699899389 0.70480688641867 0.32360383726445 15.999 36 O 0.06039699899389 0.79519311358133 0.82360383726445 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.562930380000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.562930380000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.562930380000000 Atomic positions (fractional): *1 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 1 2 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 2 3 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 3 4 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 4 *5 N 0.82283260093446 0.17716739906554 0.67716739906554 14.007 > 5 6 N 0.82283260093446 0.32283260093446 0.17716739906554 14.007 > 6 7 N 0.67716739906554 0.82283260093446 0.17716739906554 14.007 > 7 8 N 0.67716739906554 0.67716739906554 0.67716739906554 14.007 > 8 9 N 0.32283260093446 0.17716739906554 0.82283260093446 14.007 > 9 10 N 0.32283260093446 0.32283260093446 0.32283260093446 14.007 > 10 11 N 0.17716739906554 0.67716739906554 0.82283260093446 14.007 > 11 12 N 0.17716739906554 0.82283260093446 0.32283260093446 14.007 > 12 *13 O 0.93960300100611 0.20480688641867 0.17639616273555 15.999 > 13 14 O 0.93960300100611 0.29519311358133 0.67639616273555 15.999 > 14 15 O 0.82360383726445 0.43960300100611 0.29519311358133 15.999 > 15 16 O 0.82360383726445 0.06039699899389 0.79519311358133 15.999 > 16 17 O 0.79519311358133 0.67639616273555 0.56039699899389 15.999 > 17 18 O 0.79519311358133 0.82360383726445 0.06039699899389 15.999 > 18 19 O 0.70480688641867 0.32360383726445 0.06039699899389 15.999 > 19 20 O 0.70480688641867 0.17639616273555 0.56039699899389 15.999 > 20 21 O 0.67639616273555 0.93960300100611 0.29519311358133 15.999 > 21 22 O 0.67639616273555 0.56039699899389 0.79519311358133 15.999 > 22 23 O 0.56039699899389 0.70480688641867 0.17639616273555 15.999 > 23 24 O 0.56039699899389 0.79519311358133 0.67639616273555 15.999 > 24 25 O 0.43960300100611 0.20480688641867 0.32360383726445 15.999 > 25 26 O 0.43960300100611 0.29519311358133 0.82360383726445 15.999 > 26 27 O 0.32360383726445 0.43960300100611 0.20480688641867 15.999 > 27 28 O 0.32360383726445 0.06039699899389 0.70480688641867 15.999 > 28 29 O 0.29519311358133 0.67639616273555 0.93960300100611 15.999 > 29 30 O 0.29519311358133 0.82360383726445 0.43960300100611 15.999 > 30 31 O 0.20480688641867 0.17639616273555 0.93960300100611 15.999 > 31 32 O 0.20480688641867 0.32360383726445 0.43960300100611 15.999 > 32 33 O 0.17639616273555 0.56039699899389 0.70480688641867 15.999 > 33 34 O 0.17639616273555 0.93960300100611 0.20480688641867 15.999 > 34 35 O 0.06039699899389 0.70480688641867 0.32360383726445 15.999 > 35 36 O 0.06039699899389 0.79519311358133 0.82360383726445 15.999 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 7.562930380000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.562930380000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.562930380000000 Atomic positions (fractional): *1 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 1 2 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 2 3 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 3 4 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 4 *5 N 0.82283260093446 0.17716739906554 0.67716739906554 14.007 > 5 6 N 0.82283260093446 0.32283260093446 0.17716739906554 14.007 > 6 7 N 0.67716739906554 0.82283260093446 0.17716739906554 14.007 > 7 8 N 0.67716739906554 0.67716739906554 0.67716739906554 14.007 > 8 9 N 0.32283260093446 0.17716739906554 0.82283260093446 14.007 > 9 10 N 0.32283260093446 0.32283260093446 0.32283260093446 14.007 > 10 11 N 0.17716739906554 0.67716739906554 0.82283260093446 14.007 > 11 12 N 0.17716739906554 0.82283260093446 0.32283260093446 14.007 > 12 *13 O 0.93960300100611 0.20480688641867 0.17639616273555 15.999 > 13 14 O 0.93960300100611 0.29519311358133 0.67639616273555 15.999 > 14 15 O 0.82360383726445 0.43960300100611 0.29519311358133 15.999 > 15 16 O 0.82360383726445 0.06039699899389 0.79519311358133 15.999 > 16 17 O 0.79519311358133 0.67639616273555 0.56039699899389 15.999 > 17 18 O 0.79519311358133 0.82360383726445 0.06039699899389 15.999 > 18 19 O 0.70480688641867 0.32360383726445 0.06039699899389 15.999 > 19 20 O 0.70480688641867 0.17639616273555 0.56039699899389 15.999 > 20 21 O 0.67639616273555 0.93960300100611 0.29519311358133 15.999 > 21 22 O 0.67639616273555 0.56039699899389 0.79519311358133 15.999 > 22 23 O 0.56039699899389 0.70480688641867 0.17639616273555 15.999 > 23 24 O 0.56039699899389 0.79519311358133 0.67639616273555 15.999 > 24 25 O 0.43960300100611 0.20480688641867 0.32360383726445 15.999 > 25 26 O 0.43960300100611 0.29519311358133 0.82360383726445 15.999 > 26 27 O 0.32360383726445 0.43960300100611 0.20480688641867 15.999 > 27 28 O 0.32360383726445 0.06039699899389 0.70480688641867 15.999 > 28 29 O 0.29519311358133 0.67639616273555 0.93960300100611 15.999 > 29 30 O 0.29519311358133 0.82360383726445 0.43960300100611 15.999 > 30 31 O 0.20480688641867 0.17639616273555 0.93960300100611 15.999 > 31 32 O 0.20480688641867 0.32360383726445 0.43960300100611 15.999 > 32 33 O 0.17639616273555 0.56039699899389 0.70480688641867 15.999 > 33 34 O 0.17639616273555 0.93960300100611 0.20480688641867 15.999 > 34 35 O 0.06039699899389 0.70480688641867 0.32360383726445 15.999 > 35 36 O 0.06039699899389 0.79519311358133 0.82360383726445 15.999 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.4706789 0.0000000 0.0000000 0.0000000 2.4706789 0.0000000 0.0000000 0.0000000 2.4706789 -------------------------- Born effective charges -------------------------- 1 Mg 2.4185134 0.0192711 -0.3088928 0.3088928 2.4185134 0.0192711 -0.0192711 0.3088928 2.4185134 2 Mg 2.4185134 -0.0192711 -0.3088928 -0.3088928 2.4185134 -0.0192711 -0.0192711 -0.3088928 2.4185134 3 Mg 2.4185134 0.0192711 0.3088928 0.3088928 2.4185134 -0.0192711 0.0192711 -0.3088928 2.4185134 4 Mg 2.4185134 -0.0192711 0.3088928 -0.3088928 2.4185134 0.0192711 0.0192711 0.3088928 2.4185134 5 N 1.9770661 0.6966365 1.1047252 1.1047252 1.9770661 -0.6966365 0.6966365 -1.1047252 1.9770661 6 N 1.9770661 -0.6966365 1.1047252 -1.1047252 1.9770661 0.6966365 0.6966365 1.1047252 1.9770661 7 N 1.9770661 0.6966365 -1.1047252 1.1047252 1.9770661 0.6966365 -0.6966365 1.1047252 1.9770661 8 N 1.9770661 -0.6966365 -1.1047252 -1.1047252 1.9770661 -0.6966365 -0.6966365 -1.1047252 1.9770661 9 N 1.9770661 0.6966365 -1.1047252 1.1047252 1.9770661 0.6966365 -0.6966365 1.1047252 1.9770661 10 N 1.9770661 -0.6966365 -1.1047252 -1.1047252 1.9770661 -0.6966365 -0.6966365 -1.1047252 1.9770661 11 N 1.9770661 -0.6966365 1.1047252 -1.1047252 1.9770661 0.6966365 0.6966365 1.1047252 1.9770661 12 N 1.9770661 0.6966365 1.1047252 1.1047252 1.9770661 -0.6966365 0.6966365 -1.1047252 1.9770661 13 O -1.1559137 0.7349069 -0.0290454 0.8314470 -1.3950879 -0.2869906 0.0289878 -0.3119349 -0.6353212 14 O -1.1559137 -0.7349069 -0.0290454 -0.8314470 -1.3950879 0.2869906 0.0289878 0.3119349 -0.6353212 15 O -0.6353212 -0.0289878 -0.3119349 0.0290454 -1.1559137 -0.7349069 -0.2869906 -0.8314470 -1.3950879 16 O -0.6353212 0.0289878 -0.3119349 -0.0290454 -1.1559137 0.7349069 -0.2869906 0.8314470 -1.3950879 17 O -1.3950879 0.2869906 0.8314470 0.3119349 -0.6353212 -0.0289878 0.7349069 0.0290454 -1.1559137 18 O -1.3950879 -0.2869906 0.8314470 -0.3119349 -0.6353212 0.0289878 0.7349069 -0.0290454 -1.1559137 19 O -1.3950879 0.2869906 -0.8314470 0.3119349 -0.6353212 0.0289878 -0.7349069 -0.0290454 -1.1559137 20 O -1.3950879 -0.2869906 -0.8314470 -0.3119349 -0.6353212 -0.0289878 -0.7349069 0.0290454 -1.1559137 21 O -0.6353212 0.0289878 0.3119349 -0.0290454 -1.1559137 -0.7349069 0.2869906 -0.8314470 -1.3950879 22 O -0.6353212 -0.0289878 0.3119349 0.0290454 -1.1559137 0.7349069 0.2869906 0.8314470 -1.3950879 23 O -1.1559137 -0.7349069 0.0290454 -0.8314470 -1.3950879 -0.2869906 -0.0289878 -0.3119349 -0.6353212 24 O -1.1559137 0.7349069 0.0290454 0.8314470 -1.3950879 0.2869906 -0.0289878 0.3119349 -0.6353212 25 O -1.1559137 0.7349069 0.0290454 0.8314470 -1.3950879 0.2869906 -0.0289878 0.3119349 -0.6353212 26 O -1.1559137 -0.7349069 0.0290454 -0.8314470 -1.3950879 -0.2869906 -0.0289878 -0.3119349 -0.6353212 27 O -0.6353212 -0.0289878 0.3119349 0.0290454 -1.1559137 0.7349069 0.2869906 0.8314470 -1.3950879 28 O -0.6353212 0.0289878 0.3119349 -0.0290454 -1.1559137 -0.7349069 0.2869906 -0.8314470 -1.3950879 29 O -1.3950879 0.2869906 -0.8314470 0.3119349 -0.6353212 0.0289878 -0.7349069 -0.0290454 -1.1559137 30 O -1.3950879 -0.2869906 -0.8314470 -0.3119349 -0.6353212 -0.0289878 -0.7349069 0.0290454 -1.1559137 31 O -1.3950879 -0.2869906 0.8314470 -0.3119349 -0.6353212 0.0289878 0.7349069 -0.0290454 -1.1559137 32 O -1.3950879 0.2869906 0.8314470 0.3119349 -0.6353212 -0.0289878 0.7349069 0.0290454 -1.1559137 33 O -0.6353212 -0.0289878 -0.3119349 0.0290454 -1.1559137 -0.7349069 -0.2869906 -0.8314470 -1.3950879 34 O -0.6353212 0.0289878 -0.3119349 -0.0290454 -1.1559137 0.7349069 -0.2869906 0.8314470 -1.3950879 35 O -1.1559137 -0.7349069 -0.0290454 -0.8314470 -1.3950879 0.2869906 0.0289878 0.3119349 -0.6353212 36 O -1.1559137 0.7349069 -0.0290454 0.8314470 -1.3950879 -0.2869906 0.0289878 -0.3119349 -0.6353212 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 108/108 Permutation basis: 5778/5778 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 264 Number of blocks in projector: 264 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 100 Use standard eigh solver. Tree of FC basis block matrices: - (264, 249), data: False |-- (100, 95), data: True |-- (164, 154), data: True ----- Solver_atoms: 1 -- 36 / 36 Time (Solver_compr_matrix_reshape): 0.001 Solver_block: 100 / 240 - Time: 0.057 Solver_block: 200 / 240 - Time: 0.070 Solver_block: 240 / 240 - Time: 0.035 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.169 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 108/108 Permutation basis: 5778/5778 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 264 Number of blocks in projector: 264 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 2 --- Eigsh_solver_block: 1 / 2 --- Block_size: 164 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 100 Use standard eigh solver. Tree of FC basis block matrices: - (264, 249), data: False |-- (100, 95), data: True |-- (164, 154), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-09 02:19:23]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 02:19:23]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.562930380000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.562930380000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.562930380000000 Atomic positions (fractional): 1 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 2 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 3 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 4 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 5 N 0.82283260093446 0.17716739906554 0.67716739906554 14.007 6 N 0.82283260093446 0.32283260093446 0.17716739906554 14.007 7 N 0.67716739906554 0.82283260093446 0.17716739906554 14.007 8 N 0.67716739906554 0.67716739906554 0.67716739906554 14.007 9 N 0.32283260093446 0.17716739906554 0.82283260093446 14.007 10 N 0.32283260093446 0.32283260093446 0.32283260093446 14.007 11 N 0.17716739906554 0.67716739906554 0.82283260093446 14.007 12 N 0.17716739906554 0.82283260093446 0.32283260093446 14.007 13 O 0.93960300100611 0.20480688641867 0.17639616273555 15.999 14 O 0.93960300100611 0.29519311358133 0.67639616273555 15.999 15 O 0.82360383726445 0.43960300100611 0.29519311358133 15.999 16 O 0.82360383726445 0.06039699899389 0.79519311358133 15.999 17 O 0.79519311358133 0.67639616273555 0.56039699899389 15.999 18 O 0.79519311358133 0.82360383726445 0.06039699899389 15.999 19 O 0.70480688641867 0.32360383726445 0.06039699899389 15.999 20 O 0.70480688641867 0.17639616273555 0.56039699899389 15.999 21 O 0.67639616273555 0.93960300100611 0.29519311358133 15.999 22 O 0.67639616273555 0.56039699899389 0.79519311358133 15.999 23 O 0.56039699899389 0.70480688641867 0.17639616273555 15.999 24 O 0.56039699899389 0.79519311358133 0.67639616273555 15.999 25 O 0.43960300100611 0.20480688641867 0.32360383726445 15.999 26 O 0.43960300100611 0.29519311358133 0.82360383726445 15.999 27 O 0.32360383726445 0.43960300100611 0.20480688641867 15.999 28 O 0.32360383726445 0.06039699899389 0.70480688641867 15.999 29 O 0.29519311358133 0.67639616273555 0.93960300100611 15.999 30 O 0.29519311358133 0.82360383726445 0.43960300100611 15.999 31 O 0.20480688641867 0.17639616273555 0.93960300100611 15.999 32 O 0.20480688641867 0.32360383726445 0.43960300100611 15.999 33 O 0.17639616273555 0.56039699899389 0.70480688641867 15.999 34 O 0.17639616273555 0.93960300100611 0.20480688641867 15.999 35 O 0.06039699899389 0.70480688641867 0.32360383726445 15.999 36 O 0.06039699899389 0.79519311358133 0.82360383726445 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.562930380000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.562930380000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.562930380000000 Atomic positions (fractional): 1 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 1 2 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 2 3 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 3 4 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 4 5 N 0.82283260093446 0.17716739906554 0.67716739906554 14.007 > 5 6 N 0.82283260093446 0.32283260093446 0.17716739906554 14.007 > 6 7 N 0.67716739906554 0.82283260093446 0.17716739906554 14.007 > 7 8 N 0.67716739906554 0.67716739906554 0.67716739906554 14.007 > 8 9 N 0.32283260093446 0.17716739906554 0.82283260093446 14.007 > 9 10 N 0.32283260093446 0.32283260093446 0.32283260093446 14.007 > 10 11 N 0.17716739906554 0.67716739906554 0.82283260093446 14.007 > 11 12 N 0.17716739906554 0.82283260093446 0.32283260093446 14.007 > 12 13 O 0.93960300100611 0.20480688641867 0.17639616273555 15.999 > 13 14 O 0.93960300100611 0.29519311358133 0.67639616273555 15.999 > 14 15 O 0.82360383726445 0.43960300100611 0.29519311358133 15.999 > 15 16 O 0.82360383726445 0.06039699899389 0.79519311358133 15.999 > 16 17 O 0.79519311358133 0.67639616273555 0.56039699899389 15.999 > 17 18 O 0.79519311358133 0.82360383726445 0.06039699899389 15.999 > 18 19 O 0.70480688641867 0.32360383726445 0.06039699899389 15.999 > 19 20 O 0.70480688641867 0.17639616273555 0.56039699899389 15.999 > 20 21 O 0.67639616273555 0.93960300100611 0.29519311358133 15.999 > 21 22 O 0.67639616273555 0.56039699899389 0.79519311358133 15.999 > 22 23 O 0.56039699899389 0.70480688641867 0.17639616273555 15.999 > 23 24 O 0.56039699899389 0.79519311358133 0.67639616273555 15.999 > 24 25 O 0.43960300100611 0.20480688641867 0.32360383726445 15.999 > 25 26 O 0.43960300100611 0.29519311358133 0.82360383726445 15.999 > 26 27 O 0.32360383726445 0.43960300100611 0.20480688641867 15.999 > 27 28 O 0.32360383726445 0.06039699899389 0.70480688641867 15.999 > 28 29 O 0.29519311358133 0.67639616273555 0.93960300100611 15.999 > 29 30 O 0.29519311358133 0.82360383726445 0.43960300100611 15.999 > 30 31 O 0.20480688641867 0.17639616273555 0.93960300100611 15.999 > 31 32 O 0.20480688641867 0.32360383726445 0.43960300100611 15.999 > 32 33 O 0.17639616273555 0.56039699899389 0.70480688641867 15.999 > 33 34 O 0.17639616273555 0.93960300100611 0.20480688641867 15.999 > 34 35 O 0.06039699899389 0.70480688641867 0.32360383726445 15.999 > 35 36 O 0.06039699899389 0.79519311358133 0.82360383726445 15.999 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.4706789 0.0000000 0.0000000 0.0000000 2.4706789 0.0000000 0.0000000 0.0000000 2.4706789 -------------------------- Born effective charges -------------------------- 1 Mg 2.4185134 0.0192711 -0.3088928 0.3088928 2.4185134 0.0192711 -0.0192711 0.3088928 2.4185134 2 Mg 2.4185134 -0.0192711 -0.3088928 -0.3088928 2.4185134 -0.0192711 -0.0192711 -0.3088928 2.4185134 3 Mg 2.4185134 0.0192711 0.3088928 0.3088928 2.4185134 -0.0192711 0.0192711 -0.3088928 2.4185134 4 Mg 2.4185134 -0.0192711 0.3088928 -0.3088928 2.4185134 0.0192711 0.0192711 0.3088928 2.4185134 5 N 1.9770661 0.6966365 1.1047252 1.1047252 1.9770661 -0.6966365 0.6966365 -1.1047252 1.9770661 6 N 1.9770661 -0.6966365 1.1047252 -1.1047252 1.9770661 0.6966365 0.6966365 1.1047252 1.9770661 7 N 1.9770661 0.6966365 -1.1047252 1.1047252 1.9770661 0.6966365 -0.6966365 1.1047252 1.9770661 8 N 1.9770661 -0.6966365 -1.1047252 -1.1047252 1.9770661 -0.6966365 -0.6966365 -1.1047252 1.9770661 9 N 1.9770661 0.6966365 -1.1047252 1.1047252 1.9770661 0.6966365 -0.6966365 1.1047252 1.9770661 10 N 1.9770661 -0.6966365 -1.1047252 -1.1047252 1.9770661 -0.6966365 -0.6966365 -1.1047252 1.9770661 11 N 1.9770661 -0.6966365 1.1047252 -1.1047252 1.9770661 0.6966365 0.6966365 1.1047252 1.9770661 12 N 1.9770661 0.6966365 1.1047252 1.1047252 1.9770661 -0.6966365 0.6966365 -1.1047252 1.9770661 13 O -1.1559137 0.7349069 -0.0290454 0.8314470 -1.3950879 -0.2869906 0.0289878 -0.3119349 -0.6353212 14 O -1.1559137 -0.7349069 -0.0290454 -0.8314470 -1.3950879 0.2869906 0.0289878 0.3119349 -0.6353212 15 O -0.6353212 -0.0289878 -0.3119349 0.0290454 -1.1559137 -0.7349069 -0.2869906 -0.8314470 -1.3950879 16 O -0.6353212 0.0289878 -0.3119349 -0.0290454 -1.1559137 0.7349069 -0.2869906 0.8314470 -1.3950879 17 O -1.3950879 0.2869906 0.8314470 0.3119349 -0.6353212 -0.0289878 0.7349069 0.0290454 -1.1559137 18 O -1.3950879 -0.2869906 0.8314470 -0.3119349 -0.6353212 0.0289878 0.7349069 -0.0290454 -1.1559137 19 O -1.3950879 0.2869906 -0.8314470 0.3119349 -0.6353212 0.0289878 -0.7349069 -0.0290454 -1.1559137 20 O -1.3950879 -0.2869906 -0.8314470 -0.3119349 -0.6353212 -0.0289878 -0.7349069 0.0290454 -1.1559137 21 O -0.6353212 0.0289878 0.3119349 -0.0290454 -1.1559137 -0.7349069 0.2869906 -0.8314470 -1.3950879 22 O -0.6353212 -0.0289878 0.3119349 0.0290454 -1.1559137 0.7349069 0.2869906 0.8314470 -1.3950879 23 O -1.1559137 -0.7349069 0.0290454 -0.8314470 -1.3950879 -0.2869906 -0.0289878 -0.3119349 -0.6353212 24 O -1.1559137 0.7349069 0.0290454 0.8314470 -1.3950879 0.2869906 -0.0289878 0.3119349 -0.6353212 25 O -1.1559137 0.7349069 0.0290454 0.8314470 -1.3950879 0.2869906 -0.0289878 0.3119349 -0.6353212 26 O -1.1559137 -0.7349069 0.0290454 -0.8314470 -1.3950879 -0.2869906 -0.0289878 -0.3119349 -0.6353212 27 O -0.6353212 -0.0289878 0.3119349 0.0290454 -1.1559137 0.7349069 0.2869906 0.8314470 -1.3950879 28 O -0.6353212 0.0289878 0.3119349 -0.0290454 -1.1559137 -0.7349069 0.2869906 -0.8314470 -1.3950879 29 O -1.3950879 0.2869906 -0.8314470 0.3119349 -0.6353212 0.0289878 -0.7349069 -0.0290454 -1.1559137 30 O -1.3950879 -0.2869906 -0.8314470 -0.3119349 -0.6353212 -0.0289878 -0.7349069 0.0290454 -1.1559137 31 O -1.3950879 -0.2869906 0.8314470 -0.3119349 -0.6353212 0.0289878 0.7349069 -0.0290454 -1.1559137 32 O -1.3950879 0.2869906 0.8314470 0.3119349 -0.6353212 -0.0289878 0.7349069 0.0290454 -1.1559137 33 O -0.6353212 -0.0289878 -0.3119349 0.0290454 -1.1559137 -0.7349069 -0.2869906 -0.8314470 -1.3950879 34 O -0.6353212 0.0289878 -0.3119349 -0.0290454 -1.1559137 0.7349069 -0.2869906 0.8314470 -1.3950879 35 O -1.1559137 -0.7349069 -0.0290454 -0.8314470 -1.3950879 0.2869906 0.0289878 0.3119349 -0.6353212 36 O -1.1559137 0.7349069 -0.0290454 0.8314470 -1.3950879 -0.2869906 0.0289878 -0.3119349 -0.6353212 ---------------------------------------------------------------------------- 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[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yzz) -0.00000000 (zyz) -0.00000000 (zzy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 02:19:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 02:19:27]------------------------- 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: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pa-3 (205) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 7.562930380000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.562930380000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.562930380000000 Atomic positions (fractional): 1 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 2 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 3 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 4 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 5 N 0.82283260093446 0.17716739906554 0.67716739906554 14.007 6 N 0.82283260093446 0.32283260093446 0.17716739906554 14.007 7 N 0.67716739906554 0.82283260093446 0.17716739906554 14.007 8 N 0.67716739906554 0.67716739906554 0.67716739906554 14.007 9 N 0.32283260093446 0.17716739906554 0.82283260093446 14.007 10 N 0.32283260093446 0.32283260093446 0.32283260093446 14.007 11 N 0.17716739906554 0.67716739906554 0.82283260093446 14.007 12 N 0.17716739906554 0.82283260093446 0.32283260093446 14.007 13 O 0.93960300100611 0.20480688641867 0.17639616273555 15.999 14 O 0.93960300100611 0.29519311358133 0.67639616273555 15.999 15 O 0.82360383726445 0.43960300100611 0.29519311358133 15.999 16 O 0.82360383726445 0.06039699899389 0.79519311358133 15.999 17 O 0.79519311358133 0.67639616273555 0.56039699899389 15.999 18 O 0.79519311358133 0.82360383726445 0.06039699899389 15.999 19 O 0.70480688641867 0.32360383726445 0.06039699899389 15.999 20 O 0.70480688641867 0.17639616273555 0.56039699899389 15.999 21 O 0.67639616273555 0.93960300100611 0.29519311358133 15.999 22 O 0.67639616273555 0.56039699899389 0.79519311358133 15.999 23 O 0.56039699899389 0.70480688641867 0.17639616273555 15.999 24 O 0.56039699899389 0.79519311358133 0.67639616273555 15.999 25 O 0.43960300100611 0.20480688641867 0.32360383726445 15.999 26 O 0.43960300100611 0.29519311358133 0.82360383726445 15.999 27 O 0.32360383726445 0.43960300100611 0.20480688641867 15.999 28 O 0.32360383726445 0.06039699899389 0.70480688641867 15.999 29 O 0.29519311358133 0.67639616273555 0.93960300100611 15.999 30 O 0.29519311358133 0.82360383726445 0.43960300100611 15.999 31 O 0.20480688641867 0.17639616273555 0.93960300100611 15.999 32 O 0.20480688641867 0.32360383726445 0.43960300100611 15.999 33 O 0.17639616273555 0.56039699899389 0.70480688641867 15.999 34 O 0.17639616273555 0.93960300100611 0.20480688641867 15.999 35 O 0.06039699899389 0.70480688641867 0.32360383726445 15.999 36 O 0.06039699899389 0.79519311358133 0.82360383726445 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 7.562930380000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.562930380000000 0.000000000000000 c 0.000000000000000 0.000000000000000 7.562930380000000 Atomic positions (fractional): 1 Mg 0.00000000000000 0.50000000000000 0.50000000000000 24.305 > 1 2 Mg 0.00000000000000 0.00000000000000 0.00000000000000 24.305 > 2 3 Mg 0.50000000000000 0.50000000000000 0.00000000000000 24.305 > 3 4 Mg 0.50000000000000 0.00000000000000 0.50000000000000 24.305 > 4 5 N 0.82283260093446 0.17716739906554 0.67716739906554 14.007 > 5 6 N 0.82283260093446 0.32283260093446 0.17716739906554 14.007 > 6 7 N 0.67716739906554 0.82283260093446 0.17716739906554 14.007 > 7 8 N 0.67716739906554 0.67716739906554 0.67716739906554 14.007 > 8 9 N 0.32283260093446 0.17716739906554 0.82283260093446 14.007 > 9 10 N 0.32283260093446 0.32283260093446 0.32283260093446 14.007 > 10 11 N 0.17716739906554 0.67716739906554 0.82283260093446 14.007 > 11 12 N 0.17716739906554 0.82283260093446 0.32283260093446 14.007 > 12 13 O 0.93960300100611 0.20480688641867 0.17639616273555 15.999 > 13 14 O 0.93960300100611 0.29519311358133 0.67639616273555 15.999 > 14 15 O 0.82360383726445 0.43960300100611 0.29519311358133 15.999 > 15 16 O 0.82360383726445 0.06039699899389 0.79519311358133 15.999 > 16 17 O 0.79519311358133 0.67639616273555 0.56039699899389 15.999 > 17 18 O 0.79519311358133 0.82360383726445 0.06039699899389 15.999 > 18 19 O 0.70480688641867 0.32360383726445 0.06039699899389 15.999 > 19 20 O 0.70480688641867 0.17639616273555 0.56039699899389 15.999 > 20 21 O 0.67639616273555 0.93960300100611 0.29519311358133 15.999 > 21 22 O 0.67639616273555 0.56039699899389 0.79519311358133 15.999 > 22 23 O 0.56039699899389 0.70480688641867 0.17639616273555 15.999 > 23 24 O 0.56039699899389 0.79519311358133 0.67639616273555 15.999 > 24 25 O 0.43960300100611 0.20480688641867 0.32360383726445 15.999 > 25 26 O 0.43960300100611 0.29519311358133 0.82360383726445 15.999 > 26 27 O 0.32360383726445 0.43960300100611 0.20480688641867 15.999 > 27 28 O 0.32360383726445 0.06039699899389 0.70480688641867 15.999 > 28 29 O 0.29519311358133 0.67639616273555 0.93960300100611 15.999 > 29 30 O 0.29519311358133 0.82360383726445 0.43960300100611 15.999 > 30 31 O 0.20480688641867 0.17639616273555 0.93960300100611 15.999 > 31 32 O 0.20480688641867 0.32360383726445 0.43960300100611 15.999 > 32 33 O 0.17639616273555 0.56039699899389 0.70480688641867 15.999 > 33 34 O 0.17639616273555 0.93960300100611 0.20480688641867 15.999 > 34 35 O 0.06039699899389 0.70480688641867 0.32360383726445 15.999 > 35 36 O 0.06039699899389 0.79519311358133 0.82360383726445 15.999 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.4706789 0.0000000 0.0000000 0.0000000 2.4706789 0.0000000 0.0000000 0.0000000 2.4706789 -------------------------- Born effective charges -------------------------- 1 Mg 2.4185134 0.0192711 -0.3088928 0.3088928 2.4185134 0.0192711 -0.0192711 0.3088928 2.4185134 2 Mg 2.4185134 -0.0192711 -0.3088928 -0.3088928 2.4185134 -0.0192711 -0.0192711 -0.3088928 2.4185134 3 Mg 2.4185134 0.0192711 0.3088928 0.3088928 2.4185134 -0.0192711 0.0192711 -0.3088928 2.4185134 4 Mg 2.4185134 -0.0192711 0.3088928 -0.3088928 2.4185134 0.0192711 0.0192711 0.3088928 2.4185134 5 N 1.9770661 0.6966365 1.1047252 1.1047252 1.9770661 -0.6966365 0.6966365 -1.1047252 1.9770661 6 N 1.9770661 -0.6966365 1.1047252 -1.1047252 1.9770661 0.6966365 0.6966365 1.1047252 1.9770661 7 N 1.9770661 0.6966365 -1.1047252 1.1047252 1.9770661 0.6966365 -0.6966365 1.1047252 1.9770661 8 N 1.9770661 -0.6966365 -1.1047252 -1.1047252 1.9770661 -0.6966365 -0.6966365 -1.1047252 1.9770661 9 N 1.9770661 0.6966365 -1.1047252 1.1047252 1.9770661 0.6966365 -0.6966365 1.1047252 1.9770661 10 N 1.9770661 -0.6966365 -1.1047252 -1.1047252 1.9770661 -0.6966365 -0.6966365 -1.1047252 1.9770661 11 N 1.9770661 -0.6966365 1.1047252 -1.1047252 1.9770661 0.6966365 0.6966365 1.1047252 1.9770661 12 N 1.9770661 0.6966365 1.1047252 1.1047252 1.9770661 -0.6966365 0.6966365 -1.1047252 1.9770661 13 O -1.1559137 0.7349069 -0.0290454 0.8314470 -1.3950879 -0.2869906 0.0289878 -0.3119349 -0.6353212 14 O -1.1559137 -0.7349069 -0.0290454 -0.8314470 -1.3950879 0.2869906 0.0289878 0.3119349 -0.6353212 15 O -0.6353212 -0.0289878 -0.3119349 0.0290454 -1.1559137 -0.7349069 -0.2869906 -0.8314470 -1.3950879 16 O -0.6353212 0.0289878 -0.3119349 -0.0290454 -1.1559137 0.7349069 -0.2869906 0.8314470 -1.3950879 17 O -1.3950879 0.2869906 0.8314470 0.3119349 -0.6353212 -0.0289878 0.7349069 0.0290454 -1.1559137 18 O -1.3950879 -0.2869906 0.8314470 -0.3119349 -0.6353212 0.0289878 0.7349069 -0.0290454 -1.1559137 19 O -1.3950879 0.2869906 -0.8314470 0.3119349 -0.6353212 0.0289878 -0.7349069 -0.0290454 -1.1559137 20 O -1.3950879 -0.2869906 -0.8314470 -0.3119349 -0.6353212 -0.0289878 -0.7349069 0.0290454 -1.1559137 21 O -0.6353212 0.0289878 0.3119349 -0.0290454 -1.1559137 -0.7349069 0.2869906 -0.8314470 -1.3950879 22 O -0.6353212 -0.0289878 0.3119349 0.0290454 -1.1559137 0.7349069 0.2869906 0.8314470 -1.3950879 23 O -1.1559137 -0.7349069 0.0290454 -0.8314470 -1.3950879 -0.2869906 -0.0289878 -0.3119349 -0.6353212 24 O -1.1559137 0.7349069 0.0290454 0.8314470 -1.3950879 0.2869906 -0.0289878 0.3119349 -0.6353212 25 O -1.1559137 0.7349069 0.0290454 0.8314470 -1.3950879 0.2869906 -0.0289878 0.3119349 -0.6353212 26 O -1.1559137 -0.7349069 0.0290454 -0.8314470 -1.3950879 -0.2869906 -0.0289878 -0.3119349 -0.6353212 27 O -0.6353212 -0.0289878 0.3119349 0.0290454 -1.1559137 0.7349069 0.2869906 0.8314470 -1.3950879 28 O -0.6353212 0.0289878 0.3119349 -0.0290454 -1.1559137 -0.7349069 0.2869906 -0.8314470 -1.3950879 29 O -1.3950879 0.2869906 -0.8314470 0.3119349 -0.6353212 0.0289878 -0.7349069 -0.0290454 -1.1559137 30 O -1.3950879 -0.2869906 -0.8314470 -0.3119349 -0.6353212 -0.0289878 -0.7349069 0.0290454 -1.1559137 31 O -1.3950879 -0.2869906 0.8314470 -0.3119349 -0.6353212 0.0289878 0.7349069 -0.0290454 -1.1559137 32 O -1.3950879 0.2869906 0.8314470 0.3119349 -0.6353212 -0.0289878 0.7349069 0.0290454 -1.1559137 33 O -0.6353212 -0.0289878 -0.3119349 0.0290454 -1.1559137 -0.7349069 -0.2869906 -0.8314470 -1.3950879 34 O -0.6353212 0.0289878 -0.3119349 -0.0290454 -1.1559137 0.7349069 -0.2869906 0.8314470 -1.3950879 35 O -1.1559137 -0.7349069 -0.0290454 -0.8314470 -1.3950879 0.2869906 0.0289878 0.3119349 -0.6353212 36 O -1.1559137 0.7349069 -0.0290454 0.8314470 -1.3950879 -0.2869906 0.0289878 -0.3119349 -0.6353212 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yzz) -0.00000000 (zyz) -0.00000000 (zzy) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 7 7 7 ] 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: 0.55, Number of G-points: 305, Lambda: 0.09 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/24) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.324 ( 0.000 0.000 0.000) 0.000 2.324 ( 0.000 0.000 0.000) 0.000 2.692 ( 0.000 0.000 0.000) 0.000 2.692 ( 0.000 0.000 0.000) 0.000 2.692 ( 0.000 0.000 0.000) 0.000 3.012 ( 0.000 0.000 0.000) 0.000 3.177 ( 0.000 0.000 0.000) 0.000 3.495 ( 0.000 0.000 0.000) 0.000 3.495 ( 0.000 0.000 0.000) 0.000 3.495 ( 0.000 0.000 0.000) 0.000 4.196 ( 0.000 0.000 0.000) 0.000 4.196 ( 0.000 0.000 0.000) 0.000 4.196 ( 0.000 0.000 0.000) 0.000 4.298 ( 0.000 0.000 0.000) 0.000 4.298 ( 0.000 0.000 0.000) 0.000 4.445 ( 0.000 0.000 0.000) 0.000 4.445 ( 0.000 0.000 0.000) 0.000 4.445 ( 0.000 0.000 0.000) 0.000 4.494 ( 0.000 0.000 0.000) 0.000 4.668 ( 0.000 0.000 0.000) 0.000 4.668 ( 0.000 0.000 0.000) 0.000 4.668 ( 0.000 0.000 0.000) 0.000 4.696 ( 0.000 0.000 0.000) 0.000 4.696 ( 0.000 0.000 0.000) 0.000 4.696 ( 0.000 0.000 0.000) 0.000 5.281 ( 0.000 0.000 0.000) 0.000 5.281 ( 0.000 0.000 0.000) 0.000 5.281 ( 0.000 0.000 0.000) 0.000 5.547 ( 0.000 0.000 0.000) 0.000 5.547 ( 0.000 0.000 0.000) 0.000 5.694 ( 0.000 0.000 0.000) 0.000 5.694 ( 0.000 0.000 0.000) 0.000 5.694 ( 0.000 0.000 0.000) 0.000 5.965 ( 0.000 0.000 0.000) 0.000 5.965 ( 0.000 0.000 0.000) 0.000 5.965 ( 0.000 0.000 0.000) 0.000 6.091 ( 0.000 0.000 0.000) 0.000 6.091 ( 0.000 0.000 0.000) 0.000 6.383 ( 0.000 0.000 0.000) 0.000 6.383 ( 0.000 0.000 0.000) 0.000 6.383 ( 0.000 0.000 0.000) 0.000 6.755 ( 0.000 0.000 0.000) 0.000 6.755 ( 0.000 0.000 0.000) 0.000 6.755 ( 0.000 0.000 0.000) 0.000 7.050 ( 0.000 0.000 0.000) 0.000 8.744 ( 0.000 0.000 0.000) 0.000 8.744 ( 0.000 0.000 0.000) 0.000 8.947 ( 0.000 0.000 0.000) 0.000 8.947 ( 0.000 0.000 0.000) 0.000 8.947 ( 0.000 0.000 0.000) 0.000 9.968 ( 0.000 0.000 0.000) 0.000 9.968 ( 0.000 0.000 0.000) 0.000 9.968 ( 0.000 0.000 0.000) 0.000 11.133 ( 0.000 0.000 0.000) 0.000 11.133 ( 0.000 0.000 0.000) 0.000 11.133 ( 0.000 0.000 0.000) 0.000 11.627 ( 0.000 0.000 0.000) 0.000 21.975 ( 0.000 0.000 0.000) 0.000 21.975 ( 0.000 0.000 0.000) 0.000 22.003 ( 0.000 0.000 0.000) 0.000 22.003 ( 0.000 0.000 0.000) 0.000 22.034 ( 0.000 0.000 0.000) 0.000 22.034 ( 0.000 0.000 0.000) 0.000 22.034 ( 0.000 0.000 0.000) 0.000 22.074 ( 0.000 0.000 0.000) 0.000 22.074 ( 0.000 0.000 0.000) 0.000 22.074 ( 0.000 0.000 0.000) 0.000 22.080 ( 0.000 0.000 0.000) 0.000 22.080 ( 0.000 0.000 0.000) 0.000 22.080 ( 0.000 0.000 0.000) 0.000 22.292 ( 0.000 0.000 0.000) 0.000 22.292 ( 0.000 0.000 0.000) 0.000 22.292 ( 0.000 0.000 0.000) 0.000 23.287 ( 0.000 0.000 0.000) 0.000 23.287 ( 0.000 0.000 0.000) 0.000 23.287 ( 0.000 0.000 0.000) 0.000 23.305 ( 0.000 0.000 0.000) 0.000 23.360 ( 0.000 0.000 0.000) 0.000 23.360 ( 0.000 0.000 0.000) 0.000 23.360 ( 0.000 0.000 0.000) 0.000 23.380 ( 0.000 0.000 0.000) 0.000 33.572 ( 0.000 0.000 0.000) 0.000 33.572 ( 0.000 0.000 0.000) 0.000 33.572 ( 0.000 0.000 0.000) 0.000 33.632 ( 0.000 0.000 0.000) 0.000 33.632 ( 0.000 0.000 0.000) 0.000 33.632 ( 0.000 0.000 0.000) 0.000 33.773 ( 0.000 0.000 0.000) 0.000 33.825 ( 0.000 0.000 0.000) 0.000 42.179 ( 0.000 0.000 0.000) 0.000 42.179 ( 0.000 0.000 0.000) 0.000 42.604 ( 0.000 0.000 0.000) 0.000 42.604 ( 0.000 0.000 0.000) 0.000 42.604 ( 0.000 0.000 0.000) 0.000 43.216 ( 0.000 0.000 0.000) 0.000 43.216 ( 0.000 0.000 0.000) 0.000 43.216 ( 0.000 0.000 0.000) 0.000 44.038 ( 0.000 0.000 0.000) 0.000 44.038 ( 0.000 0.000 0.000) 0.000 44.193 ( 0.000 0.000 0.000) 0.000 44.193 ( 0.000 0.000 0.000) 0.000 44.193 ( 0.000 0.000 0.000) 0.000 45.135 ( 0.000 0.000 0.000) 0.000 45.135 ( 0.000 0.000 0.000) 0.000 45.135 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/24) ======================= q-point: ( 0.14 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( 27.069 0.000 0.000) 27.069 0.599 ( 31.470 0.000 0.000) 31.470 1.077 ( 55.732 0.000 0.000) 55.732 2.247 ( -8.068 0.000 0.000) 8.068 2.458 ( 13.264 0.000 0.000) 13.264 2.682 ( -5.115 0.000 0.000) 5.115 2.706 ( 1.576 0.000 0.000) 1.576 2.707 ( 1.767 0.000 0.000) 1.767 3.038 ( 2.689 0.000 0.000) 2.689 3.233 ( 6.698 0.000 0.000) 6.698 3.467 ( -2.987 0.000 0.000) 2.987 3.521 ( 1.258 0.000 0.000) 1.258 3.524 ( 2.926 0.000 0.000) 2.926 3.971 ( -23.398 0.000 0.000) 23.398 4.127 ( -5.631 0.000 0.000) 5.631 4.195 ( 0.834 0.000 0.000) 0.834 4.245 ( 4.761 0.000 0.000) 4.761 4.292 ( -0.646 0.000 0.000) 0.646 4.446 ( -1.175 0.000 0.000) 1.175 4.451 ( 0.380 0.000 0.000) 0.380 4.462 ( -3.379 0.000 0.000) 3.379 4.523 ( -8.014 0.000 0.000) 8.014 4.553 ( -0.160 0.000 0.000) 0.160 4.580 ( -6.175 0.000 0.000) 6.175 4.696 ( 0.042 0.000 0.000) 0.042 4.803 ( 4.758 0.000 0.000) 4.758 4.829 ( 8.996 0.000 0.000) 8.996 4.873 ( 12.056 0.000 0.000) 12.056 5.215 ( -6.675 0.000 0.000) 6.675 5.305 ( 2.406 0.000 0.000) 2.406 5.317 ( 0.023 0.000 0.000) 0.023 5.468 ( -6.028 0.000 0.000) 6.028 5.553 ( 0.345 0.000 0.000) 0.345 5.653 ( -3.160 0.000 0.000) 3.160 5.659 ( -3.058 0.000 0.000) 3.058 5.769 ( 5.133 0.000 0.000) 5.133 5.923 ( -3.826 0.000 0.000) 3.826 5.937 ( -3.171 0.000 0.000) 3.171 5.945 ( -1.615 0.000 0.000) 1.615 6.063 ( -2.774 0.000 0.000) 2.774 6.200 ( 9.639 0.000 0.000) 9.639 6.377 ( -0.210 0.000 0.000) 0.210 6.381 ( -0.080 0.000 0.000) 0.080 6.399 ( 1.026 0.000 0.000) 1.026 6.742 ( -1.280 0.000 0.000) 1.280 6.773 ( 1.536 0.000 0.000) 1.536 6.792 ( 3.710 0.000 0.000) 3.710 7.011 ( -4.100 0.000 0.000) 4.100 8.761 ( 1.658 0.000 0.000) 1.658 8.846 ( 10.474 0.000 0.000) 10.474 8.943 ( -0.422 0.000 0.000) 0.422 8.993 ( 4.936 0.000 0.000) 4.936 9.620 ( -0.811 0.000 0.000) 0.811 9.985 ( 1.910 0.000 0.000) 1.910 10.004 ( 3.094 0.000 0.000) 3.094 10.980 ( -8.355 0.000 0.000) 8.355 11.070 ( -5.950 0.000 0.000) 5.950 11.147 ( 1.536 0.000 0.000) 1.536 11.575 ( -5.414 0.000 0.000) 5.414 11.579 ( -4.580 0.000 0.000) 4.580 21.965 ( -0.775 0.000 0.000) 0.775 21.974 ( -1.651 0.000 0.000) 1.651 21.985 ( 1.017 0.000 0.000) 1.017 21.999 ( -0.327 0.000 0.000) 0.327 22.008 ( -2.077 0.000 0.000) 2.077 22.023 ( -1.213 0.000 0.000) 1.213 22.041 ( -1.336 0.000 0.000) 1.336 22.071 ( 0.362 0.000 0.000) 0.362 22.074 ( 2.597 0.000 0.000) 2.597 22.092 ( 1.628 0.000 0.000) 1.628 22.094 ( 0.887 0.000 0.000) 0.887 22.096 ( 1.713 0.000 0.000) 1.713 22.132 ( 2.721 0.000 0.000) 2.721 22.286 ( -0.704 0.000 0.000) 0.704 22.287 ( -0.607 0.000 0.000) 0.607 22.316 ( -1.238 0.000 0.000) 1.238 23.287 ( 0.006 0.000 0.000) 0.006 23.291 ( 0.332 0.000 0.000) 0.332 23.299 ( -0.365 0.000 0.000) 0.365 23.319 ( 0.546 0.000 0.000) 0.546 23.355 ( -0.532 0.000 0.000) 0.532 23.359 ( -0.150 0.000 0.000) 0.150 23.363 ( 0.263 0.000 0.000) 0.263 23.382 ( 0.152 0.000 0.000) 0.152 33.567 ( -0.323 0.000 0.000) 0.323 33.578 ( 0.634 0.000 0.000) 0.634 33.583 ( 1.107 0.000 0.000) 1.107 33.626 ( -0.599 0.000 0.000) 0.599 33.634 ( 0.220 0.000 0.000) 0.220 33.649 ( 1.544 0.000 0.000) 1.544 33.771 ( -0.239 0.000 0.000) 0.239 33.813 ( -1.304 0.000 0.000) 1.304 42.195 ( 1.688 0.000 0.000) 1.688 42.264 ( 8.725 0.000 0.000) 8.725 42.573 ( -3.114 0.000 0.000) 3.114 42.637 ( 3.432 0.000 0.000) 3.432 43.191 ( -2.697 0.000 0.000) 2.697 43.222 ( 0.150 0.000 0.000) 0.150 43.253 ( 3.790 0.000 0.000) 3.790 43.990 ( -4.926 0.000 0.000) 4.926 44.042 ( 0.527 0.000 0.000) 0.527 44.076 ( -1.530 0.000 0.000) 1.530 44.144 ( -4.776 0.000 0.000) 4.776 44.181 ( -1.208 0.000 0.000) 1.208 45.131 ( -0.373 0.000 0.000) 0.373 45.132 ( -0.285 0.000 0.000) 0.285 45.146 ( 1.080 0.000 0.000) 1.080 45.286 ( -0.903 0.000 0.000) 0.903 ======================= Grid point 2 (3/24) ======================= q-point: ( 0.29 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.008 ( 23.228 0.000 0.000) 23.228 1.184 ( 30.346 0.000 0.000) 30.346 2.035 ( -13.743 0.000 0.000) 13.743 2.076 ( 48.840 0.000 0.000) 48.840 2.525 ( -11.767 0.000 0.000) 11.767 2.760 ( 4.361 0.000 0.000) 4.361 2.764 ( 16.682 0.000 0.000) 16.682 2.769 ( 4.929 0.000 0.000) 4.929 3.115 ( 5.688 0.000 0.000) 5.688 3.382 ( -5.843 0.000 0.000) 5.843 3.438 ( 14.328 0.000 0.000) 14.328 3.503 ( -2.366 0.000 0.000) 2.366 3.528 ( -22.096 0.000 0.000) 22.096 3.593 ( 3.787 0.000 0.000) 3.787 4.011 ( -7.663 0.000 0.000) 7.663 4.245 ( 2.400 0.000 0.000) 2.400 4.274 ( -1.250 0.000 0.000) 1.250 4.279 ( -10.113 0.000 0.000) 10.113 4.344 ( -1.072 0.000 0.000) 1.072 4.391 ( -1.545 0.000 0.000) 1.545 4.404 ( -8.983 0.000 0.000) 8.983 4.473 ( -0.983 0.000 0.000) 0.983 4.481 ( 2.309 0.000 0.000) 2.309 4.523 ( -2.161 0.000 0.000) 2.161 4.696 ( -0.210 0.000 0.000) 0.210 4.835 ( -2.811 0.000 0.000) 2.811 4.977 ( 5.806 0.000 0.000) 5.806 5.056 ( 6.072 0.000 0.000) 6.072 5.085 ( -4.237 0.000 0.000) 4.237 5.332 ( 2.110 0.000 0.000) 2.110 5.350 ( -6.333 0.000 0.000) 6.333 5.378 ( 5.623 0.000 0.000) 5.623 5.549 ( -0.885 0.000 0.000) 0.885 5.601 ( -2.927 0.000 0.000) 2.927 5.603 ( -2.274 0.000 0.000) 2.274 5.837 ( -5.528 0.000 0.000) 5.528 5.839 ( 1.992 0.000 0.000) 1.992 5.863 ( -3.461 0.000 0.000) 3.461 5.919 ( -0.951 0.000 0.000) 0.951 5.998 ( -3.674 0.000 0.000) 3.674 6.383 ( 0.402 0.000 0.000) 0.402 6.392 ( 1.783 0.000 0.000) 1.783 6.414 ( 11.983 0.000 0.000) 11.983 6.424 ( 2.496 0.000 0.000) 2.496 6.714 ( -1.271 0.000 0.000) 1.271 6.793 ( 0.077 0.000 0.000) 0.077 6.862 ( 2.472 0.000 0.000) 2.472 6.903 ( -6.908 0.000 0.000) 6.908 8.803 ( 2.629 0.000 0.000) 2.629 8.929 ( -1.150 0.000 0.000) 1.150 9.121 ( 17.989 0.000 0.000) 17.989 9.135 ( 9.903 0.000 0.000) 9.903 9.590 ( -2.612 0.000 0.000) 2.612 10.029 ( -2.632 0.000 0.000) 2.632 10.047 ( 4.868 0.000 0.000) 4.868 10.752 ( -15.209 0.000 0.000) 15.209 10.966 ( -2.862 0.000 0.000) 2.862 11.191 ( 3.060 0.000 0.000) 3.060 11.428 ( -9.869 0.000 0.000) 9.869 11.473 ( -6.159 0.000 0.000) 6.159 21.951 ( -0.674 0.000 0.000) 0.674 21.953 ( -0.421 0.000 0.000) 0.421 21.976 ( -1.285 0.000 0.000) 1.285 21.992 ( -0.343 0.000 0.000) 0.343 21.995 ( -1.593 0.000 0.000) 1.593 22.010 ( 1.619 0.000 0.000) 1.619 22.015 ( -1.403 0.000 0.000) 1.403 22.078 ( -0.014 0.000 0.000) 0.014 22.116 ( 1.994 0.000 0.000) 1.994 22.116 ( 1.629 0.000 0.000) 1.629 22.128 ( 2.013 0.000 0.000) 2.013 22.144 ( 2.999 0.000 0.000) 2.999 22.171 ( 1.199 0.000 0.000) 1.199 22.267 ( -1.229 0.000 0.000) 1.229 22.269 ( -1.223 0.000 0.000) 1.223 22.284 ( -2.042 0.000 0.000) 2.042 23.288 ( 0.022 0.000 0.000) 0.022 23.294 ( -0.246 0.000 0.000) 0.246 23.299 ( 0.601 0.000 0.000) 0.601 23.330 ( 0.556 0.000 0.000) 0.556 23.342 ( -0.743 0.000 0.000) 0.743 23.355 ( -0.288 0.000 0.000) 0.288 23.370 ( 0.397 0.000 0.000) 0.397 23.384 ( 0.014 0.000 0.000) 0.014 33.565 ( 0.167 0.000 0.000) 0.167 33.594 ( 0.976 0.000 0.000) 0.976 33.611 ( -0.986 0.000 0.000) 0.986 33.611 ( 1.617 0.000 0.000) 1.617 33.640 ( 0.594 0.000 0.000) 0.594 33.683 ( 1.936 0.000 0.000) 1.936 33.763 ( -0.638 0.000 0.000) 0.638 33.778 ( -2.360 0.000 0.000) 2.360 42.242 ( 3.200 0.000 0.000) 3.200 42.491 ( 14.644 0.000 0.000) 14.644 42.496 ( -4.726 0.000 0.000) 4.726 42.729 ( 6.147 0.000 0.000) 6.147 43.116 ( -5.185 0.000 0.000) 5.185 43.195 ( -3.813 0.000 0.000) 3.813 43.355 ( 6.926 0.000 0.000) 6.926 43.861 ( -8.384 0.000 0.000) 8.384 44.036 ( -2.497 0.000 0.000) 2.497 44.040 ( -5.246 0.000 0.000) 5.246 44.057 ( 1.053 0.000 0.000) 1.053 44.151 ( -1.855 0.000 0.000) 1.855 45.123 ( -0.439 0.000 0.000) 0.439 45.125 ( -0.424 0.000 0.000) 0.424 45.172 ( 1.530 0.000 0.000) 1.530 45.263 ( -1.472 0.000 0.000) 1.472 ======================= Grid point 3 (4/24) ======================= q-point: ( 0.43 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.409 ( 19.329 0.000 0.000) 19.329 1.736 ( 27.678 0.000 0.000) 27.678 1.746 ( -16.611 0.000 0.000) 16.611 2.205 ( -21.170 0.000 0.000) 21.170 2.846 ( 24.856 0.000 0.000) 24.856 2.874 ( 7.475 0.000 0.000) 7.475 2.887 ( 6.853 0.000 0.000) 6.853 2.964 ( 1.769 0.000 0.000) 1.769 3.192 ( -9.228 0.000 0.000) 9.228 3.254 ( -7.640 0.000 0.000) 7.640 3.297 ( 15.774 0.000 0.000) 15.774 3.520 ( 6.152 0.000 0.000) 6.152 3.628 ( -1.725 0.000 0.000) 1.725 3.739 ( -22.721 0.000 0.000) 22.721 3.743 ( 16.676 0.000 0.000) 16.676 4.034 ( -14.117 0.000 0.000) 14.117 4.205 ( -2.882 0.000 0.000) 2.882 4.245 ( -6.943 0.000 0.000) 6.943 4.250 ( -0.951 0.000 0.000) 0.951 4.263 ( -3.520 0.000 0.000) 3.520 4.473 ( 0.332 0.000 0.000) 0.332 4.488 ( -1.347 0.000 0.000) 1.347 4.494 ( 9.289 0.000 0.000) 9.289 4.577 ( 4.677 0.000 0.000) 4.677 4.678 ( -1.941 0.000 0.000) 1.941 4.705 ( -8.397 0.000 0.000) 8.397 5.055 ( 3.087 0.000 0.000) 3.087 5.097 ( -0.885 0.000 0.000) 0.885 5.103 ( 4.887 0.000 0.000) 4.887 5.224 ( -7.011 0.000 0.000) 7.011 5.404 ( 4.903 0.000 0.000) 4.903 5.473 ( 0.260 0.000 0.000) 0.260 5.531 ( -0.269 0.000 0.000) 0.269 5.555 ( -2.532 0.000 0.000) 2.532 5.577 ( 3.751 0.000 0.000) 3.751 5.710 ( -7.669 0.000 0.000) 7.669 5.837 ( 0.442 0.000 0.000) 0.442 5.851 ( -0.424 0.000 0.000) 0.424 5.913 ( 0.478 0.000 0.000) 0.478 5.940 ( -2.317 0.000 0.000) 2.317 6.399 ( 1.231 0.000 0.000) 1.231 6.416 ( 0.059 0.000 0.000) 0.059 6.512 ( 6.333 0.000 0.000) 6.333 6.587 ( 2.806 0.000 0.000) 2.806 6.717 ( 1.920 0.000 0.000) 1.920 6.768 ( -2.564 0.000 0.000) 2.564 6.795 ( -1.427 0.000 0.000) 1.427 6.854 ( -3.400 0.000 0.000) 3.400 8.854 ( 2.667 0.000 0.000) 2.667 8.899 ( -2.023 0.000 0.000) 2.023 9.341 ( 10.852 0.000 0.000) 10.852 9.494 ( 20.566 0.000 0.000) 20.566 9.508 ( -6.455 0.000 0.000) 6.455 9.851 ( -15.658 0.000 0.000) 15.658 10.186 ( 10.426 0.000 0.000) 10.426 10.443 ( -16.140 0.000 0.000) 16.140 11.018 ( 8.023 0.000 0.000) 8.023 11.218 ( -11.804 0.000 0.000) 11.804 11.262 ( 4.508 0.000 0.000) 4.508 11.359 ( -5.693 0.000 0.000) 5.693 21.948 ( 0.252 0.000 0.000) 0.252 21.952 ( 0.398 0.000 0.000) 0.398 21.958 ( -0.709 0.000 0.000) 0.709 21.968 ( -1.191 0.000 0.000) 1.191 21.988 ( -0.069 0.000 0.000) 0.069 21.993 ( -0.748 0.000 0.000) 0.748 22.042 ( 1.610 0.000 0.000) 1.610 22.068 ( -1.035 0.000 0.000) 1.035 22.151 ( 1.699 0.000 0.000) 1.699 22.151 ( 1.723 0.000 0.000) 1.723 22.160 ( 0.991 0.000 0.000) 0.991 22.175 ( -0.641 0.000 0.000) 0.641 22.198 ( 2.609 0.000 0.000) 2.609 22.240 ( -1.863 0.000 0.000) 1.863 22.243 ( -0.978 0.000 0.000) 0.978 22.247 ( -1.509 0.000 0.000) 1.509 23.288 ( 0.060 0.000 0.000) 0.060 23.290 ( -0.134 0.000 0.000) 0.134 23.313 ( 0.765 0.000 0.000) 0.765 23.328 ( -0.811 0.000 0.000) 0.811 23.340 ( 0.499 0.000 0.000) 0.499 23.348 ( -0.406 0.000 0.000) 0.406 23.377 ( 0.358 0.000 0.000) 0.358 23.382 ( -0.191 0.000 0.000) 0.191 33.574 ( 0.720 0.000 0.000) 0.720 33.591 ( -1.030 0.000 0.000) 1.030 33.612 ( 0.862 0.000 0.000) 0.862 33.624 ( -0.225 0.000 0.000) 0.225 33.672 ( 2.650 0.000 0.000) 2.650 33.718 ( 1.718 0.000 0.000) 1.718 33.727 ( -2.916 0.000 0.000) 2.916 33.746 ( -1.194 0.000 0.000) 1.194 42.314 ( 4.363 0.000 0.000) 4.363 42.403 ( -4.976 0.000 0.000) 4.976 42.787 ( 15.837 0.000 0.000) 15.837 42.860 ( 7.440 0.000 0.000) 7.440 42.999 ( -6.996 0.000 0.000) 6.996 43.053 ( -11.371 0.000 0.000) 11.371 43.508 ( 9.006 0.000 0.000) 9.006 43.687 ( -9.671 0.000 0.000) 9.671 43.977 ( -1.096 0.000 0.000) 1.096 43.990 ( -2.027 0.000 0.000) 2.027 44.082 ( 1.539 0.000 0.000) 1.539 44.115 ( -1.880 0.000 0.000) 1.880 45.117 ( -0.143 0.000 0.000) 0.143 45.118 ( -0.256 0.000 0.000) 0.256 45.202 ( 1.630 0.000 0.000) 1.630 45.233 ( -1.649 0.000 0.000) 1.649 ======================= Grid point 8 (5/24) ======================= q-point: ( 0.14 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.795 ( 23.077 17.662 0.000) 29.061 0.842 ( 18.892 23.557 0.000) 30.196 1.474 ( 36.711 37.204 0.000) 52.267 2.291 ( -1.251 -1.307 0.000) 1.810 2.465 ( 5.630 5.823 0.000) 8.100 2.626 ( -4.853 -4.941 0.000) 6.926 2.710 ( 1.059 0.868 0.000) 1.369 2.738 ( 2.213 1.979 0.000) 2.969 3.059 ( 2.175 2.182 0.000) 3.081 3.307 ( 7.934 8.455 0.000) 11.595 3.482 ( -3.017 1.128 0.000) 3.221 3.512 ( 3.437 -3.615 0.000) 4.988 3.552 ( 0.210 2.008 0.000) 2.019 3.837 ( -17.324 -13.252 0.000) 21.812 4.094 ( 0.065 -11.325 0.000) 11.325 4.159 ( -2.983 2.793 0.000) 4.086 4.213 ( -5.180 -0.218 0.000) 5.185 4.226 ( 1.883 -1.285 0.000) 2.280 4.313 ( -3.072 -6.135 0.000) 6.862 4.443 ( -0.961 -3.281 0.000) 3.419 4.458 ( -4.847 0.912 0.000) 4.932 4.504 ( -3.496 -1.212 0.000) 3.700 4.618 ( 0.849 2.147 0.000) 2.309 4.626 ( 3.487 1.198 0.000) 3.687 4.731 ( 0.909 1.716 0.000) 1.942 4.854 ( 6.582 1.850 0.000) 6.837 4.893 ( 1.051 7.841 0.000) 7.911 4.910 ( 6.931 3.558 0.000) 7.791 5.253 ( 2.991 -5.436 0.000) 6.205 5.256 ( -5.175 2.058 0.000) 5.569 5.330 ( 1.064 2.231 0.000) 2.471 5.429 ( -2.616 -5.204 0.000) 5.825 5.524 ( -1.083 0.295 0.000) 1.123 5.647 ( -2.576 -1.910 0.000) 3.207 5.699 ( 1.998 -4.170 0.000) 4.624 5.742 ( -1.874 4.927 0.000) 5.271 5.835 ( -4.546 -3.957 0.000) 6.027 5.935 ( 0.004 -2.076 0.000) 2.076 5.974 ( -0.802 0.774 0.000) 1.115 6.108 ( 1.074 -0.046 0.000) 1.075 6.193 ( 3.412 3.143 0.000) 4.639 6.343 ( -1.519 -2.389 0.000) 2.831 6.402 ( 0.073 1.960 0.000) 1.961 6.409 ( 0.744 0.582 0.000) 0.945 6.749 ( 0.111 -0.541 0.000) 0.552 6.787 ( 1.974 0.356 0.000) 2.006 6.806 ( 0.786 2.891 0.000) 2.996 6.974 ( -3.833 -3.784 0.000) 5.386 8.817 ( 3.443 3.747 0.000) 5.088 8.887 ( 6.702 5.399 0.000) 8.607 8.990 ( -0.374 4.898 0.000) 4.912 9.004 ( 6.381 2.047 0.000) 6.702 9.648 ( 1.063 0.797 0.000) 1.328 10.001 ( 1.979 0.870 0.000) 2.162 10.021 ( 1.951 3.138 0.000) 3.695 10.916 ( -6.216 -11.293 0.000) 12.891 11.024 ( -10.382 3.072 0.000) 10.827 11.078 ( 0.780 -6.543 0.000) 6.589 11.530 ( -4.643 -4.791 0.000) 6.672 11.546 ( -3.627 -4.388 0.000) 5.693 21.956 ( -0.428 -1.316 0.000) 1.384 21.963 ( -1.203 -0.969 0.000) 1.545 21.975 ( -0.907 0.738 0.000) 1.169 21.982 ( -0.210 -0.956 0.000) 0.978 22.017 ( -0.663 -1.193 0.000) 1.365 22.017 ( -0.366 -0.312 0.000) 0.481 22.049 ( -1.657 1.243 0.000) 2.071 22.059 ( 1.783 -1.305 0.000) 2.210 22.082 ( 0.895 1.743 0.000) 1.959 22.088 ( 1.358 -0.193 0.000) 1.372 22.101 ( 0.744 1.665 0.000) 1.823 22.141 ( 0.827 2.482 0.000) 2.616 22.151 ( 2.945 1.398 0.000) 3.259 22.268 ( -1.264 -1.227 0.000) 1.762 22.281 ( -0.574 -0.495 0.000) 0.758 22.322 ( -0.326 -0.365 0.000) 0.490 23.290 ( 0.264 -0.030 0.000) 0.265 23.290 ( -0.006 0.320 0.000) 0.320 23.298 ( -0.141 -0.170 0.000) 0.221 23.324 ( 0.453 0.445 0.000) 0.635 23.350 ( -0.437 -0.440 0.000) 0.621 23.362 ( -0.149 0.266 0.000) 0.305 23.362 ( 0.273 -0.137 0.000) 0.305 23.383 ( 0.076 0.076 0.000) 0.107 33.565 ( -0.616 0.209 0.000) 0.651 33.579 ( 1.022 -0.362 0.000) 1.084 33.599 ( 0.967 1.657 0.000) 1.918 33.617 ( -0.780 -0.602 0.000) 0.986 33.648 ( 1.279 -0.120 0.000) 1.285 33.655 ( 0.522 1.640 0.000) 1.721 33.770 ( -0.144 -0.151 0.000) 0.208 33.802 ( -1.090 -1.102 0.000) 1.550 42.246 ( 3.401 3.657 0.000) 4.994 42.306 ( 6.554 6.331 0.000) 9.113 42.609 ( -2.861 3.698 0.000) 4.675 42.672 ( 7.008 0.139 0.000) 7.010 43.170 ( -2.311 -1.950 0.000) 3.024 43.237 ( 2.510 -0.718 0.000) 2.611 43.262 ( 0.660 3.748 0.000) 3.805 43.972 ( -3.997 -2.334 0.000) 4.628 43.985 ( -3.590 -4.197 0.000) 5.523 44.043 ( -2.377 -2.217 0.000) 3.251 44.160 ( 0.309 -3.787 0.000) 3.799 44.165 ( -1.564 1.067 0.000) 1.893 45.080 ( -3.406 -1.416 0.000) 3.688 45.092 ( -2.036 -2.187 0.000) 2.988 45.169 ( 1.764 0.601 0.000) 1.864 45.293 ( -0.334 -0.695 0.000) 0.771 ======================= Grid point 9 (6/24) ======================= q-point: ( 0.29 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( 19.163 17.887 0.000) 26.213 1.281 ( 26.910 9.975 0.000) 28.699 2.138 ( -12.036 9.232 0.000) 15.168 2.238 ( 39.830 16.277 0.000) 43.028 2.498 ( -9.371 -1.823 0.000) 9.547 2.642 ( 7.223 -6.069 0.000) 9.434 2.794 ( 4.293 1.390 0.000) 4.512 2.821 ( 12.555 0.452 0.000) 12.563 3.119 ( 4.086 0.118 0.000) 4.088 3.385 ( -5.805 0.231 0.000) 5.810 3.461 ( -18.104 -5.372 0.000) 18.885 3.483 ( -4.742 0.283 0.000) 4.750 3.538 ( 12.068 8.629 0.000) 14.836 3.584 ( 3.546 -2.654 0.000) 4.429 4.087 ( -4.599 -3.245 0.000) 5.629 4.115 ( -3.282 -11.932 0.000) 12.375 4.124 ( -4.304 -0.737 0.000) 4.367 4.214 ( -2.401 -3.119 0.000) 3.936 4.328 ( 2.418 0.330 0.000) 2.441 4.410 ( 0.315 4.726 0.000) 4.736 4.429 ( 0.565 -0.113 0.000) 0.576 4.456 ( -0.702 -1.521 0.000) 1.675 4.588 ( -3.648 5.942 0.000) 6.973 4.633 ( -1.665 6.104 0.000) 6.327 4.690 ( -3.408 0.114 0.000) 3.410 4.864 ( -4.803 2.925 0.000) 5.624 4.962 ( 3.121 -1.724 0.000) 3.565 5.027 ( 3.474 -2.781 0.000) 4.449 5.173 ( -1.790 7.071 0.000) 7.294 5.328 ( 5.573 -4.307 0.000) 7.044 5.345 ( 1.152 1.505 0.000) 1.895 5.409 ( -0.893 2.757 0.000) 2.898 5.505 ( -0.954 -1.320 0.000) 1.629 5.582 ( -3.254 -1.427 0.000) 3.553 5.684 ( -1.485 3.313 0.000) 3.630 5.738 ( -0.138 -3.325 0.000) 3.328 5.768 ( -2.791 -4.786 0.000) 5.540 5.915 ( -5.132 4.330 0.000) 6.714 5.942 ( 0.791 -0.871 0.000) 1.177 6.061 ( -3.330 4.046 0.000) 5.241 6.345 ( 2.186 -4.438 0.000) 4.947 6.353 ( 8.546 -3.425 0.000) 9.207 6.408 ( 2.260 0.367 0.000) 2.289 6.410 ( 0.122 -0.914 0.000) 0.923 6.742 ( -0.468 2.056 0.000) 2.108 6.803 ( -1.788 0.201 0.000) 1.799 6.830 ( 1.403 -3.079 0.000) 3.384 6.877 ( -5.639 -2.159 0.000) 6.038 8.862 ( 2.233 5.680 0.000) 6.103 8.976 ( -1.088 4.965 0.000) 5.083 9.107 ( 14.815 -0.779 0.000) 14.835 9.182 ( 12.319 4.694 0.000) 13.183 9.638 ( -2.079 3.839 0.000) 4.366 10.007 ( -3.928 -1.695 0.000) 4.278 10.084 ( 5.018 3.302 0.000) 6.007 10.784 ( -14.574 2.265 0.000) 14.749 10.809 ( -2.765 -12.460 0.000) 12.763 11.090 ( -0.012 -8.932 0.000) 8.932 11.413 ( -6.906 -2.419 0.000) 7.317 11.457 ( -5.272 -2.985 0.000) 6.058 21.944 ( -0.692 -0.619 0.000) 0.929 21.949 ( -0.541 -1.710 0.000) 1.794 21.958 ( -0.437 0.442 0.000) 0.621 21.980 ( -0.136 -0.545 0.000) 0.562 21.997 ( -1.146 -0.404 0.000) 1.215 22.015 ( -0.839 -0.095 0.000) 0.844 22.029 ( 0.400 1.462 0.000) 1.516 22.081 ( 0.342 -0.038 0.000) 0.344 22.106 ( 1.535 0.472 0.000) 1.606 22.120 ( 1.775 -0.624 0.000) 1.882 22.131 ( 2.239 -0.019 0.000) 2.239 22.161 ( 1.338 2.031 0.000) 2.433 22.194 ( 1.441 1.813 0.000) 2.316 22.239 ( -1.805 -1.866 0.000) 2.596 22.267 ( -0.828 -0.081 0.000) 0.832 22.303 ( -1.445 0.635 0.000) 1.579 23.290 ( -0.003 0.283 0.000) 0.283 23.293 ( -0.073 -0.035 0.000) 0.081 23.300 ( 0.494 -0.010 0.000) 0.494 23.334 ( 0.514 0.387 0.000) 0.644 23.340 ( -0.674 -0.296 0.000) 0.736 23.358 ( -0.274 0.279 0.000) 0.391 23.368 ( 0.396 -0.124 0.000) 0.415 23.384 ( -0.033 -0.027 0.000) 0.043 33.559 ( -0.025 -0.187 0.000) 0.189 33.596 ( -0.459 -0.870 0.000) 0.983 33.608 ( 1.072 -0.377 0.000) 1.137 33.618 ( 1.043 1.962 0.000) 2.222 33.664 ( 0.388 1.809 0.000) 1.851 33.675 ( 1.422 -0.787 0.000) 1.626 33.764 ( -0.420 0.131 0.000) 0.440 33.774 ( -1.725 -0.364 0.000) 1.763 42.301 ( 3.104 5.932 0.000) 6.695 42.513 ( 13.833 3.077 0.000) 14.171 42.538 ( -4.355 4.328 0.000) 6.140 42.806 ( 7.528 5.764 0.000) 9.481 43.102 ( -4.962 -0.758 0.000) 5.019 43.255 ( -2.177 5.007 0.000) 5.460 43.322 ( 6.201 -3.061 0.000) 6.915 43.819 ( -9.786 -3.500 0.000) 10.393 43.946 ( -2.100 -5.463 0.000) 5.853 43.993 ( -2.855 -3.120 0.000) 4.229 44.134 ( -1.336 3.014 0.000) 3.297 44.151 ( -0.964 -1.703 0.000) 1.957 45.040 ( -1.126 -5.351 0.000) 5.468 45.058 ( -1.545 -4.235 0.000) 4.508 45.198 ( 1.389 0.558 0.000) 1.497 45.275 ( -1.341 -0.512 0.000) 1.436 ======================= Grid point 10 (7/24) ======================= q-point: ( 0.43 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.550 ( 16.770 13.608 0.000) 21.597 1.746 ( 13.885 5.812 0.000) 15.052 1.914 ( -3.485 11.922 0.000) 12.421 2.235 ( -18.529 2.947 0.000) 18.762 2.754 ( 6.017 -8.799 0.000) 10.660 2.796 ( 11.663 -4.107 0.000) 12.365 2.893 ( 5.799 -0.503 0.000) 5.821 3.013 ( 0.828 3.011 0.000) 3.123 3.179 ( 2.347 -2.465 0.000) 3.404 3.257 ( -5.342 -5.915 0.000) 7.970 3.341 ( 10.002 7.103 0.000) 12.267 3.421 ( 1.102 -0.478 0.000) 1.201 3.651 ( 3.931 0.439 0.000) 3.955 3.773 ( 8.365 2.574 0.000) 8.752 3.898 ( -16.815 9.496 0.000) 19.311 3.932 ( -10.335 -9.171 0.000) 13.817 4.077 ( 3.494 -5.901 0.000) 6.858 4.205 ( -4.341 -0.197 0.000) 4.345 4.341 ( -1.351 4.936 0.000) 5.117 4.341 ( -2.026 5.661 0.000) 6.012 4.499 ( 1.252 -0.065 0.000) 1.254 4.507 ( 1.825 1.406 0.000) 2.304 4.540 ( 4.783 6.118 0.000) 7.766 4.615 ( 0.577 3.317 0.000) 3.366 4.650 ( -1.005 -2.750 0.000) 2.928 4.721 ( -9.050 2.096 0.000) 9.289 4.998 ( 1.707 -3.754 0.000) 4.123 5.036 ( -1.677 -4.182 0.000) 4.506 5.204 ( 4.447 7.679 0.000) 8.874 5.314 ( -5.957 5.362 0.000) 8.015 5.383 ( 2.770 -1.351 0.000) 3.082 5.428 ( -0.618 -2.114 0.000) 2.202 5.522 ( 3.357 -1.753 0.000) 3.787 5.550 ( -0.303 -1.661 0.000) 1.688 5.683 ( 2.081 4.860 0.000) 5.287 5.726 ( -1.667 -6.079 0.000) 6.303 5.728 ( -0.111 -2.337 0.000) 2.340 5.797 ( -6.789 7.812 0.000) 10.349 5.965 ( 1.682 0.700 0.000) 1.822 6.005 ( -2.533 2.893 0.000) 3.845 6.388 ( 0.817 -2.861 0.000) 2.975 6.390 ( 0.238 -0.705 0.000) 0.745 6.463 ( 6.156 -4.586 0.000) 7.677 6.535 ( 3.048 -5.505 0.000) 6.293 6.734 ( -2.236 -3.197 0.000) 3.901 6.741 ( 0.198 1.831 0.000) 1.842 6.806 ( -2.096 0.776 0.000) 2.236 6.814 ( -2.660 -3.833 0.000) 4.665 8.907 ( 2.391 5.328 0.000) 5.840 8.948 ( -1.888 5.098 0.000) 5.437 9.383 ( 12.642 4.069 0.000) 13.280 9.468 ( 17.774 -2.210 0.000) 17.911 9.562 ( -6.384 5.225 0.000) 8.249 9.806 ( -16.211 -4.385 0.000) 16.793 10.228 ( 10.653 3.598 0.000) 11.244 10.485 ( -15.809 3.534 0.000) 16.200 10.872 ( 8.035 -12.157 0.000) 14.572 11.034 ( -6.910 -12.210 0.000) 14.030 11.325 ( -0.963 0.425 0.000) 1.052 11.364 ( -4.109 -1.270 0.000) 4.301 21.937 ( -0.092 -0.801 0.000) 0.807 21.939 ( -0.320 -1.097 0.000) 1.143 21.959 ( 0.370 0.159 0.000) 0.403 21.971 ( -0.793 0.203 0.000) 0.818 21.986 ( 0.040 -0.254 0.000) 0.257 21.995 ( -0.871 0.115 0.000) 0.878 22.051 ( 1.404 0.975 0.000) 1.709 22.074 ( -0.909 0.762 0.000) 1.186 22.140 ( 1.806 -0.037 0.000) 1.807 22.148 ( 1.009 -0.706 0.000) 1.231 22.167 ( 1.279 -1.948 0.000) 2.331 22.189 ( 1.479 1.899 0.000) 2.407 22.195 ( -1.681 -0.769 0.000) 1.848 22.210 ( -0.735 0.623 0.000) 0.964 22.257 ( 0.056 0.720 0.000) 0.723 22.274 ( -1.511 0.972 0.000) 1.796 23.290 ( 0.019 0.219 0.000) 0.220 23.291 ( -0.069 0.122 0.000) 0.140 23.312 ( 0.722 -0.093 0.000) 0.728 23.326 ( -0.760 -0.182 0.000) 0.781 23.343 ( 0.471 0.346 0.000) 0.584 23.351 ( -0.384 0.308 0.000) 0.492 23.376 ( 0.364 -0.117 0.000) 0.383 23.381 ( -0.214 -0.089 0.000) 0.232 33.564 ( 0.564 -0.506 0.000) 0.758 33.579 ( -0.935 -0.734 0.000) 1.188 33.634 ( 0.965 0.149 0.000) 0.977 33.635 ( 0.655 1.749 0.000) 1.868 33.673 ( 0.791 0.606 0.000) 0.996 33.690 ( -0.267 -1.631 0.000) 1.652 33.748 ( -0.545 1.025 0.000) 1.161 33.754 ( -0.660 0.663 0.000) 0.936 42.369 ( 4.062 5.683 0.000) 6.985 42.452 ( -4.601 5.057 0.000) 6.837 42.780 ( 13.097 1.185 0.000) 13.151 42.968 ( 9.691 8.527 0.000) 12.908 42.979 ( -8.170 0.023 0.000) 8.170 43.154 ( -8.618 7.888 0.000) 11.683 43.461 ( 8.315 -4.751 0.000) 9.577 43.631 ( -9.657 -5.337 0.000) 11.034 43.920 ( -0.188 -4.152 0.000) 4.156 43.942 ( -2.275 -3.569 0.000) 4.232 44.122 ( 0.038 1.871 0.000) 1.871 44.132 ( -0.928 0.037 0.000) 0.929 45.029 ( -0.107 -6.317 0.000) 6.318 45.036 ( -0.765 -5.740 0.000) 5.791 45.223 ( 1.286 0.046 0.000) 1.287 45.248 ( -1.419 -0.387 0.000) 1.471 ======================= Grid point 15 (8/24) ======================= q-point: ( 0.14 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.168 ( 15.557 20.343 0.000) 25.610 1.308 ( 11.788 25.302 0.000) 27.914 2.134 ( 9.106 -12.529 0.000) 15.489 2.267 ( 18.101 42.884 0.000) 46.547 2.484 ( -2.712 -10.712 0.000) 11.050 2.674 ( -6.160 10.758 0.000) 12.397 2.782 ( -0.337 8.205 0.000) 8.212 2.784 ( 1.578 3.480 0.000) 3.821 3.116 ( -0.222 3.461 0.000) 3.468 3.370 ( 0.857 -10.627 0.000) 10.662 3.486 ( -1.995 -1.272 0.000) 2.366 3.542 ( 9.557 12.926 0.000) 16.075 3.568 ( -1.496 -12.470 0.000) 12.560 3.573 ( -2.505 3.186 0.000) 4.052 3.898 ( -5.740 -10.428 0.000) 11.904 4.049 ( -12.345 -8.655 0.000) 15.076 4.249 ( 0.768 2.379 0.000) 2.500 4.282 ( -0.666 3.654 0.000) 3.714 4.341 ( -0.885 3.070 0.000) 3.195 4.374 ( 2.573 -0.130 0.000) 2.577 4.417 ( -3.914 -2.793 0.000) 4.808 4.498 ( -0.294 -2.247 0.000) 2.266 4.572 ( 7.845 -5.122 0.000) 9.369 4.636 ( 3.978 -0.865 0.000) 4.071 4.731 ( 4.548 -1.405 0.000) 4.760 4.841 ( 1.174 -4.828 0.000) 4.969 4.974 ( -0.553 2.819 0.000) 2.873 5.026 ( -3.170 4.582 0.000) 5.572 5.141 ( 5.077 -3.914 0.000) 6.411 5.315 ( -1.794 -4.994 0.000) 5.306 5.315 ( -0.919 3.825 0.000) 3.933 5.392 ( 0.739 4.535 0.000) 4.595 5.540 ( 0.319 0.562 0.000) 0.647 5.608 ( 0.092 -1.793 0.000) 1.796 5.637 ( 1.634 -2.228 0.000) 2.763 5.776 ( -4.837 -3.085 0.000) 5.737 5.820 ( -1.187 2.298 0.000) 2.586 5.869 ( 0.322 -3.754 0.000) 3.768 5.964 ( 1.763 -1.522 0.000) 2.329 6.034 ( 4.874 -5.329 0.000) 7.222 6.314 ( -5.991 6.836 0.000) 9.090 6.319 ( -3.699 0.419 0.000) 3.723 6.425 ( 0.526 0.966 0.000) 1.100 6.476 ( 1.199 6.358 0.000) 6.470 6.714 ( 0.265 -2.021 0.000) 2.039 6.799 ( 0.355 -0.058 0.000) 0.360 6.837 ( -2.909 -2.315 0.000) 3.718 6.893 ( -1.071 -2.532 0.000) 2.749 8.868 ( 6.416 2.273 0.000) 6.807 8.953 ( 2.826 0.339 0.000) 2.847 9.130 ( -0.528 9.770 0.000) 9.785 9.177 ( 5.905 16.048 0.000) 17.100 9.625 ( 2.904 -3.208 0.000) 4.327 10.048 ( 2.107 -2.507 0.000) 3.275 10.053 ( 0.339 4.639 0.000) 4.651 10.674 ( -7.486 -14.071 0.000) 15.938 10.962 ( -0.501 -3.431 0.000) 3.468 11.094 ( -9.436 4.110 0.000) 10.292 11.396 ( -3.235 -9.183 0.000) 9.736 11.429 ( -3.981 -7.238 0.000) 8.261 21.940 ( -0.961 -0.366 0.000) 1.029 21.948 ( -0.533 -0.432 0.000) 0.686 21.967 ( -0.072 -0.655 0.000) 0.659 21.983 ( -1.195 -0.749 0.000) 1.410 21.997 ( -0.183 -0.749 0.000) 0.771 22.012 ( 0.322 0.774 0.000) 0.838 22.030 ( 1.480 -1.657 0.000) 2.221 22.075 ( -1.123 0.320 0.000) 1.168 22.095 ( 0.322 1.627 0.000) 1.659 22.117 ( 0.260 1.863 0.000) 1.881 22.147 ( 0.226 2.792 0.000) 2.802 22.176 ( 2.768 1.075 0.000) 2.969 22.176 ( 0.559 1.084 0.000) 1.220 22.244 ( -1.477 -1.165 0.000) 1.882 22.266 ( -0.287 -1.065 0.000) 1.103 22.302 ( 0.720 -1.545 0.000) 1.705 23.290 ( 0.208 0.012 0.000) 0.209 23.294 ( 0.076 -0.167 0.000) 0.184 23.299 ( -0.043 0.577 0.000) 0.579 23.334 ( 0.381 0.507 0.000) 0.635 23.340 ( -0.297 -0.675 0.000) 0.738 23.358 ( 0.293 -0.284 0.000) 0.408 23.368 ( -0.137 0.407 0.000) 0.429 23.384 ( -0.026 -0.032 0.000) 0.041 33.574 ( 0.785 -0.062 0.000) 0.787 33.578 ( -0.950 1.055 0.000) 1.420 33.604 ( -0.626 -0.789 0.000) 1.007 33.634 ( 1.579 1.475 0.000) 2.160 33.644 ( 0.366 0.258 0.000) 0.447 33.689 ( 0.583 1.874 0.000) 1.963 33.764 ( 0.080 -0.515 0.000) 0.521 33.773 ( -0.484 -1.977 0.000) 2.036 42.312 ( 6.773 3.881 0.000) 7.806 42.495 ( 2.755 10.544 0.000) 10.898 42.637 ( 11.298 -1.181 0.000) 11.360 42.708 ( -2.160 6.619 0.000) 6.963 43.110 ( -0.776 -4.601 0.000) 4.666 43.209 ( 1.569 -3.399 0.000) 3.744 43.359 ( 0.272 6.505 0.000) 6.511 43.848 ( -1.471 -8.347 0.000) 8.475 43.975 ( -7.367 1.231 0.000) 7.469 43.999 ( -2.557 -2.444 0.000) 3.538 44.058 ( 0.603 -5.702 0.000) 5.734 44.160 ( 0.022 -1.714 0.000) 1.715 45.067 ( -3.350 -0.280 0.000) 3.361 45.095 ( -6.043 2.250 0.000) 6.449 45.161 ( 1.329 -1.347 0.000) 1.892 45.261 ( -0.903 -2.481 0.000) 2.640 ======================= Grid point 16 (9/24) ======================= q-point: ( 0.29 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.535 ( 21.919 15.901 0.000) 27.079 1.573 ( 15.184 19.376 0.000) 24.617 2.265 ( 0.336 0.008 0.000) 0.336 2.409 ( -1.931 -4.359 0.000) 4.768 2.578 ( -1.891 1.409 0.000) 2.359 2.672 ( 13.235 20.060 0.000) 24.033 2.807 ( 3.256 3.512 0.000) 4.790 2.824 ( 6.526 0.856 0.000) 6.582 3.106 ( 0.013 -1.774 0.000) 1.774 3.365 ( -12.317 -1.692 0.000) 12.432 3.381 ( -1.061 -2.614 0.000) 2.821 3.493 ( -2.007 -0.401 0.000) 2.047 3.496 ( 1.976 -4.342 0.000) 4.770 3.764 ( 7.449 11.918 0.000) 14.054 3.874 ( -2.150 -13.111 0.000) 13.286 3.912 ( 1.492 -3.172 0.000) 3.506 4.230 ( -5.682 -0.609 0.000) 5.715 4.244 ( -0.887 4.986 0.000) 5.064 4.364 ( 3.317 5.715 0.000) 6.608 4.399 ( 2.628 -2.341 0.000) 3.520 4.450 ( 5.033 3.118 0.000) 5.920 4.485 ( -0.585 0.811 0.000) 1.000 4.637 ( -2.023 -0.040 0.000) 2.023 4.669 ( 1.484 -3.315 0.000) 3.632 4.719 ( -5.137 1.744 0.000) 5.425 4.894 ( 2.731 -5.887 0.000) 6.490 4.929 ( -5.441 2.803 0.000) 6.120 4.963 ( -1.770 -2.202 0.000) 2.825 5.252 ( 6.230 -3.118 0.000) 6.966 5.325 ( 1.735 8.482 0.000) 8.657 5.330 ( 2.200 -7.040 0.000) 7.376 5.390 ( -0.791 3.608 0.000) 3.694 5.558 ( 1.111 3.291 0.000) 3.474 5.581 ( -3.283 1.568 0.000) 3.638 5.644 ( -0.594 -1.152 0.000) 1.297 5.694 ( -2.856 -3.618 0.000) 4.609 5.820 ( 1.099 3.237 0.000) 3.418 5.887 ( 2.506 -3.363 0.000) 4.194 5.959 ( -2.533 0.066 0.000) 2.534 6.117 ( 0.525 0.541 0.000) 0.754 6.267 ( 4.191 -3.353 0.000) 5.367 6.270 ( -0.832 -1.720 0.000) 1.911 6.407 ( -1.839 0.636 0.000) 1.946 6.457 ( -3.211 3.824 0.000) 4.994 6.729 ( 1.123 -3.763 0.000) 3.927 6.756 ( -5.306 -4.079 0.000) 6.692 6.790 ( -1.627 -0.755 0.000) 1.794 6.859 ( -2.398 -0.435 0.000) 2.437 8.974 ( 3.708 5.067 0.000) 6.279 9.092 ( 12.604 -0.820 0.000) 12.630 9.114 ( -1.168 9.495 0.000) 9.567 9.336 ( 10.394 12.108 0.000) 15.957 9.665 ( 0.627 -2.627 0.000) 2.701 10.009 ( -7.328 3.106 0.000) 7.959 10.114 ( 5.098 -2.455 0.000) 5.658 10.539 ( -4.321 -13.708 0.000) 14.373 10.876 ( -12.304 5.973 0.000) 13.677 10.937 ( -2.493 -4.681 0.000) 5.304 11.320 ( -4.195 -7.413 0.000) 8.517 11.347 ( -4.224 -8.124 0.000) 9.157 21.927 ( -0.400 -0.538 0.000) 0.671 21.936 ( -0.598 -0.082 0.000) 0.604 21.963 ( -0.701 -0.338 0.000) 0.778 21.973 ( 0.473 -0.429 0.000) 0.639 21.987 ( -0.756 -0.318 0.000) 0.820 22.016 ( -0.247 0.528 0.000) 0.583 22.057 ( -0.138 1.104 0.000) 1.113 22.060 ( 1.514 -1.927 0.000) 2.451 22.113 ( 1.205 0.225 0.000) 1.226 22.126 ( 0.529 1.411 0.000) 1.507 22.150 ( 0.153 1.782 0.000) 1.789 22.193 ( 1.293 1.142 0.000) 1.725 22.202 ( -1.062 -1.678 0.000) 1.986 22.228 ( 0.771 1.452 0.000) 1.644 22.261 ( -0.230 -0.625 0.000) 0.666 22.302 ( -0.708 -0.711 0.000) 1.004 23.293 ( 0.100 0.052 0.000) 0.113 23.298 ( -0.077 0.505 0.000) 0.511 23.299 ( 0.436 -0.086 0.000) 0.445 23.332 ( -0.514 -0.519 0.000) 0.730 23.342 ( 0.490 0.471 0.000) 0.680 23.365 ( -0.252 0.426 0.000) 0.495 23.365 ( 0.412 -0.261 0.000) 0.488 23.382 ( -0.123 -0.120 0.000) 0.172 33.565 ( -0.394 0.806 0.000) 0.897 33.584 ( -0.398 -0.390 0.000) 0.557 33.598 ( 0.739 -0.608 0.000) 0.957 33.650 ( 0.066 -0.710 0.000) 0.713 33.663 ( 1.467 1.582 0.000) 2.157 33.699 ( 0.366 1.858 0.000) 1.894 33.763 ( -0.437 -0.895 0.000) 0.996 33.765 ( 0.007 -0.181 0.000) 0.181 42.437 ( 5.100 7.643 0.000) 9.188 42.617 ( 10.391 7.198 0.000) 12.641 42.654 ( -3.372 7.707 0.000) 8.412 42.875 ( 13.236 1.489 0.000) 13.320 43.078 ( -2.861 -2.614 0.000) 3.875 43.258 ( 3.636 -3.793 0.000) 5.254 43.357 ( -0.911 5.585 0.000) 5.659 43.757 ( -10.412 -4.101 0.000) 11.190 43.856 ( -2.323 -2.029 0.000) 3.084 43.944 ( -3.160 -1.942 0.000) 3.709 44.066 ( 0.376 -6.504 0.000) 6.515 44.143 ( -1.701 -2.357 0.000) 2.906 44.996 ( -3.859 0.824 0.000) 3.946 45.005 ( -3.004 -0.799 0.000) 3.109 45.177 ( 0.465 -2.701 0.000) 2.741 45.232 ( -1.860 -3.810 0.000) 4.239 ======================= Grid point 17 (10/24) ======================= q-point: ( 0.43 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.854 ( 13.992 16.861 0.000) 21.910 1.942 ( 17.788 13.925 0.000) 22.590 2.143 ( -7.955 11.223 0.000) 13.756 2.314 ( -10.941 5.363 0.000) 12.185 2.594 ( 1.891 -7.662 0.000) 7.892 2.650 ( -5.066 -9.847 0.000) 11.074 2.921 ( 5.613 0.181 0.000) 5.616 3.000 ( 7.306 -13.139 0.000) 15.034 3.121 ( -9.771 4.120 0.000) 10.604 3.130 ( -0.593 0.002 0.000) 0.593 3.501 ( 3.268 3.401 0.000) 4.716 3.528 ( 9.458 10.188 0.000) 13.901 3.602 ( 8.506 -5.654 0.000) 10.214 3.724 ( -5.626 -4.558 0.000) 7.240 3.772 ( -1.432 -5.224 0.000) 5.416 4.028 ( -16.066 3.614 0.000) 16.467 4.117 ( 11.968 7.912 0.000) 14.347 4.252 ( -1.211 4.414 0.000) 4.578 4.429 ( 2.196 5.110 0.000) 5.562 4.430 ( 0.343 0.868 0.000) 0.933 4.499 ( 1.940 0.787 0.000) 2.093 4.516 ( 0.583 0.091 0.000) 0.590 4.588 ( -1.306 -3.244 0.000) 3.496 4.632 ( -4.309 -1.273 0.000) 4.493 4.690 ( 4.277 8.213 0.000) 9.259 4.809 ( -6.723 5.903 0.000) 8.947 4.926 ( 0.918 -4.277 0.000) 4.375 4.941 ( -0.853 -5.257 0.000) 5.326 5.336 ( -0.651 2.215 0.000) 2.308 5.337 ( 0.049 -3.292 0.000) 3.293 5.359 ( 3.616 -3.423 0.000) 4.980 5.397 ( 0.885 6.745 0.000) 6.802 5.520 ( -1.197 -0.184 0.000) 1.211 5.553 ( -2.314 5.128 0.000) 5.626 5.640 ( 0.697 -0.917 0.000) 1.152 5.661 ( -1.285 -1.638 0.000) 2.082 5.842 ( 1.443 1.183 0.000) 1.866 5.889 ( -3.645 0.637 0.000) 3.700 5.986 ( 6.820 4.538 0.000) 8.192 6.085 ( -3.134 6.610 0.000) 7.315 6.291 ( 2.638 -6.887 0.000) 7.375 6.368 ( -4.808 -5.792 0.000) 7.528 6.387 ( 3.879 -6.218 0.000) 7.328 6.393 ( 1.025 -1.841 0.000) 2.106 6.670 ( -2.001 -2.367 0.000) 3.100 6.710 ( -4.007 -4.828 0.000) 6.275 6.775 ( 1.356 -0.338 0.000) 1.397 6.812 ( -2.332 -0.564 0.000) 2.399 9.036 ( 2.933 7.622 0.000) 8.167 9.084 ( -2.099 8.942 0.000) 9.185 9.380 ( 16.822 -4.150 0.000) 17.327 9.538 ( 10.162 9.653 0.000) 14.016 9.625 ( -5.948 -3.940 0.000) 7.134 9.765 ( -15.728 5.412 0.000) 16.633 10.252 ( 9.760 -3.765 0.000) 10.461 10.455 ( -9.147 -10.599 0.000) 14.000 10.745 ( 1.933 3.399 0.000) 3.910 10.853 ( -6.366 -4.010 0.000) 7.524 11.266 ( -1.032 -6.385 0.000) 6.468 11.282 ( -2.452 -7.336 0.000) 7.735 21.923 ( 0.027 -0.382 0.000) 0.382 21.927 ( -0.353 -0.123 0.000) 0.374 21.959 ( 0.284 -0.392 0.000) 0.484 21.970 ( -0.738 -0.613 0.000) 0.959 21.985 ( 0.653 0.609 0.000) 0.893 22.001 ( -0.976 0.770 0.000) 1.243 22.070 ( 1.038 0.477 0.000) 1.142 22.080 ( 0.313 -1.043 0.000) 1.089 22.134 ( 0.811 -0.475 0.000) 0.939 22.134 ( 0.575 0.080 0.000) 0.580 22.153 ( 0.093 0.571 0.000) 0.578 22.170 ( -1.776 -0.853 0.000) 1.970 22.222 ( 1.532 1.289 0.000) 2.002 22.239 ( -0.109 1.360 0.000) 1.364 22.262 ( 0.471 -0.186 0.000) 0.506 22.280 ( -1.344 -0.184 0.000) 1.356 23.295 ( 0.082 0.230 0.000) 0.244 23.296 ( -0.091 0.388 0.000) 0.398 23.309 ( 0.612 -0.190 0.000) 0.641 23.321 ( -0.622 -0.344 0.000) 0.711 23.351 ( 0.446 0.462 0.000) 0.642 23.359 ( -0.355 0.447 0.000) 0.571 23.373 ( 0.388 -0.235 0.000) 0.453 23.379 ( -0.267 -0.193 0.000) 0.329 33.563 ( 0.202 0.414 0.000) 0.461 33.571 ( -0.644 -0.020 0.000) 0.644 33.620 ( 1.321 -1.238 0.000) 1.810 33.642 ( -0.875 -1.502 0.000) 1.739 33.687 ( 1.018 1.771 0.000) 2.043 33.700 ( -0.330 1.860 0.000) 1.889 33.760 ( 0.088 0.099 0.000) 0.132 33.763 ( -0.193 0.176 0.000) 0.261 42.516 ( 3.734 9.344 0.000) 10.063 42.586 ( -3.722 8.822 0.000) 9.575 42.831 ( 10.673 3.256 0.000) 11.158 42.993 ( -6.385 0.258 0.000) 6.390 43.125 ( 12.699 7.021 0.000) 14.511 43.304 ( -5.435 6.910 0.000) 8.791 43.349 ( 6.302 -6.079 0.000) 8.756 43.525 ( -12.297 -4.498 0.000) 13.094 43.849 ( 0.989 -2.763 0.000) 2.934 43.886 ( -2.749 -2.037 0.000) 3.422 44.078 ( 1.042 -5.726 0.000) 5.820 44.106 ( -1.907 -3.915 0.000) 4.355 44.953 ( -0.806 -0.917 0.000) 1.221 44.961 ( -1.513 -1.320 0.000) 2.008 45.184 ( 0.492 -3.942 0.000) 3.973 45.200 ( -1.278 -4.428 0.000) 4.609 ======================= Grid point 22 (11/24) ======================= q-point: ( 0.14 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.536 ( 12.694 18.407 0.000) 22.360 1.781 ( 4.952 24.240 0.000) 24.740 1.861 ( 11.298 -15.991 0.000) 19.580 2.198 ( -0.100 -19.216 0.000) 19.216 2.835 ( -5.365 7.604 0.000) 9.306 2.877 ( -0.024 8.307 0.000) 8.307 2.918 ( -4.526 1.428 0.000) 4.746 2.974 ( 11.250 16.881 0.000) 20.286 3.113 ( -5.941 4.378 0.000) 7.380 3.284 ( 4.235 4.687 0.000) 6.317 3.383 ( 4.786 -6.495 0.000) 8.068 3.475 ( -3.688 2.254 0.000) 4.323 3.547 ( -7.344 -3.070 0.000) 7.960 3.637 ( -6.968 -18.898 0.000) 20.141 3.856 ( 9.156 13.401 0.000) 16.231 3.952 ( -4.717 -1.372 0.000) 4.912 4.213 ( -0.916 -2.499 0.000) 2.662 4.278 ( 3.460 1.462 0.000) 3.756 4.329 ( 6.676 -9.260 0.000) 11.415 4.349 ( 5.498 -5.812 0.000) 8.000 4.451 ( -1.372 1.337 0.000) 1.916 4.498 ( 0.709 9.865 0.000) 9.890 4.502 ( 0.976 -3.026 0.000) 3.179 4.620 ( 2.984 0.476 0.000) 3.022 4.692 ( 1.983 -3.640 0.000) 4.145 4.703 ( 0.264 -6.191 0.000) 6.197 5.021 ( -3.199 2.382 0.000) 3.988 5.056 ( -3.994 -0.809 0.000) 4.075 5.141 ( 3.569 2.866 0.000) 4.578 5.216 ( -0.097 -4.676 0.000) 4.677 5.414 ( 1.371 5.377 0.000) 5.549 5.482 ( 0.675 1.152 0.000) 1.335 5.548 ( 1.881 0.848 0.000) 2.064 5.587 ( 2.350 -3.041 0.000) 3.843 5.589 ( 1.082 2.489 0.000) 2.714 5.697 ( -2.038 -5.726 0.000) 6.077 5.828 ( -0.824 0.014 0.000) 0.824 5.837 ( -0.943 -0.484 0.000) 1.060 5.937 ( 1.894 -0.763 0.000) 2.042 5.952 ( 1.987 -2.608 0.000) 3.278 6.359 ( -2.878 3.343 0.000) 4.411 6.419 ( -0.379 -2.158 0.000) 2.191 6.448 ( -5.924 7.643 0.000) 9.669 6.562 ( -3.309 -1.381 0.000) 3.585 6.711 ( -0.751 2.140 0.000) 2.268 6.770 ( -0.209 -2.965 0.000) 2.972 6.779 ( -1.409 1.162 0.000) 1.827 6.854 ( -0.545 -3.699 0.000) 3.739 8.909 ( 5.677 2.034 0.000) 6.030 8.941 ( 4.417 -1.304 0.000) 4.605 9.338 ( -0.362 11.373 0.000) 11.379 9.524 ( 1.313 -7.658 0.000) 7.770 9.528 ( 3.503 19.773 0.000) 20.081 9.874 ( 2.422 -15.338 0.000) 15.528 10.181 ( -0.877 9.185 0.000) 9.227 10.402 ( -4.233 -13.856 0.000) 14.488 11.005 ( -1.299 7.638 0.000) 7.748 11.182 ( -7.905 5.259 0.000) 9.495 11.197 ( -2.078 -11.284 0.000) 11.474 11.294 ( -6.003 -6.686 0.000) 8.985 21.941 ( -0.894 0.557 0.000) 1.054 21.948 ( -0.153 0.333 0.000) 0.366 21.957 ( 0.079 -0.495 0.000) 0.502 21.959 ( -0.773 -1.265 0.000) 1.482 21.990 ( 0.119 0.075 0.000) 0.140 22.002 ( 0.894 -1.140 0.000) 1.449 22.038 ( -0.177 1.591 0.000) 1.601 22.064 ( -0.287 -1.075 0.000) 1.113 22.137 ( -0.550 2.378 0.000) 2.441 22.152 ( 0.062 1.702 0.000) 1.703 22.176 ( -0.018 -0.606 0.000) 0.606 22.176 ( 0.336 -1.350 0.000) 1.392 22.201 ( 0.331 2.373 0.000) 2.396 22.239 ( 0.560 0.990 0.000) 1.137 22.240 ( 0.010 -1.725 0.000) 1.725 22.269 ( 1.176 -1.836 0.000) 2.181 23.290 ( 0.194 0.051 0.000) 0.200 23.292 ( 0.168 -0.105 0.000) 0.199 23.312 ( -0.103 0.728 0.000) 0.735 23.326 ( -0.187 -0.761 0.000) 0.784 23.343 ( 0.333 0.478 0.000) 0.582 23.351 ( 0.307 -0.398 0.000) 0.503 23.376 ( -0.117 0.370 0.000) 0.389 23.382 ( -0.086 -0.215 0.000) 0.231 33.577 ( 0.314 0.420 0.000) 0.524 33.589 ( -0.209 -0.745 0.000) 0.774 33.602 ( -0.795 1.382 0.000) 1.594 33.626 ( -0.042 -1.061 0.000) 1.062 33.683 ( 0.973 2.495 0.000) 2.678 33.723 ( 0.473 1.625 0.000) 1.693 33.730 ( 0.350 -2.452 0.000) 2.477 33.749 ( 0.305 -1.083 0.000) 1.125 42.397 ( 8.177 5.053 0.000) 9.612 42.496 ( 8.818 -5.108 0.000) 10.191 42.822 ( 3.998 14.894 0.000) 15.422 42.849 ( -1.184 7.988 0.000) 8.075 42.996 ( -0.385 -7.241 0.000) 7.251 43.076 ( 2.493 -10.875 0.000) 11.157 43.503 ( -0.587 8.620 0.000) 8.640 43.677 ( -1.189 -9.433 0.000) 9.508 43.963 ( -1.493 -0.823 0.000) 1.705 43.979 ( -1.085 -2.491 0.000) 2.717 44.025 ( -5.144 3.812 0.000) 6.402 44.104 ( -1.741 -4.005 0.000) 4.367 45.082 ( -2.499 1.758 0.000) 3.055 45.124 ( -0.428 -2.357 0.000) 2.396 45.147 ( -4.879 3.094 0.000) 5.777 45.207 ( -2.754 -3.108 0.000) 4.153 ======================= Grid point 23 (12/24) ======================= q-point: ( 0.29 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.845 ( 18.924 16.178 0.000) 24.897 1.925 ( 10.109 17.753 0.000) 20.430 2.123 ( 14.685 -12.516 0.000) 19.295 2.231 ( 4.015 -13.801 0.000) 14.373 2.685 ( -10.209 7.750 0.000) 12.818 2.811 ( -6.518 -3.987 0.000) 7.641 2.813 ( -7.946 5.866 0.000) 9.877 2.946 ( -8.717 -5.734 0.000) 10.434 3.225 ( 6.738 18.409 0.000) 19.604 3.365 ( -7.953 2.397 0.000) 8.307 3.375 ( 4.989 1.140 0.000) 5.117 3.439 ( -2.091 -4.477 0.000) 4.941 3.452 ( 8.187 -0.352 0.000) 8.195 3.620 ( 4.264 -14.090 0.000) 14.721 3.872 ( -4.090 6.614 0.000) 7.776 4.013 ( 3.855 -3.088 0.000) 4.939 4.215 ( 3.539 9.970 0.000) 10.579 4.340 ( 1.421 4.395 0.000) 4.619 4.403 ( 2.228 2.709 0.000) 3.507 4.440 ( 4.694 -6.976 0.000) 8.408 4.448 ( 0.276 -3.443 0.000) 3.454 4.514 ( 0.432 6.795 0.000) 6.808 4.534 ( 2.328 -8.271 0.000) 8.593 4.616 ( -3.362 -3.151 0.000) 4.608 4.720 ( 3.055 0.817 0.000) 3.162 4.782 ( 5.100 -4.377 0.000) 6.721 4.951 ( -3.874 1.325 0.000) 4.094 4.968 ( -4.642 0.055 0.000) 4.642 5.221 ( 4.613 -0.267 0.000) 4.620 5.238 ( 2.279 -2.429 0.000) 3.331 5.446 ( 0.174 5.339 0.000) 5.341 5.497 ( 1.935 3.904 0.000) 4.357 5.592 ( 2.400 1.065 0.000) 2.625 5.612 ( 1.081 -0.386 0.000) 1.148 5.620 ( -5.757 -1.917 0.000) 6.067 5.622 ( 1.290 -1.904 0.000) 2.300 5.819 ( 0.373 0.258 0.000) 0.453 5.850 ( 3.322 -2.170 0.000) 3.967 5.959 ( 0.403 1.200 0.000) 1.266 6.034 ( 6.036 -6.371 0.000) 8.777 6.311 ( -2.200 5.037 0.000) 5.497 6.317 ( -6.967 6.872 0.000) 9.786 6.400 ( -1.789 -2.811 0.000) 3.332 6.453 ( -7.917 -5.532 0.000) 9.659 6.690 ( -1.266 1.137 0.000) 1.701 6.743 ( -2.548 3.563 0.000) 4.381 6.750 ( -1.685 -3.549 0.000) 3.929 6.824 ( -2.492 -3.535 0.000) 4.325 9.042 ( 7.246 2.383 0.000) 7.627 9.074 ( 10.063 -1.192 0.000) 10.133 9.322 ( -1.527 11.961 0.000) 12.058 9.537 ( -0.608 -9.966 0.000) 9.984 9.625 ( 6.620 17.362 0.000) 18.581 9.943 ( 4.856 -14.727 0.000) 15.507 10.122 ( -6.470 8.161 0.000) 10.414 10.304 ( -5.210 -11.079 0.000) 12.243 10.969 ( -2.556 7.208 0.000) 7.648 11.009 ( -8.851 8.068 0.000) 11.976 11.147 ( -2.873 -10.258 0.000) 10.653 11.176 ( -5.533 -9.391 0.000) 10.900 21.928 ( -0.422 0.612 0.000) 0.743 21.942 ( -0.403 0.684 0.000) 0.794 21.946 ( -0.479 -1.147 0.000) 1.243 21.959 ( -0.076 -0.951 0.000) 0.954 21.994 ( 0.421 1.018 0.000) 1.102 22.022 ( 1.155 -1.842 0.000) 2.174 22.036 ( -0.220 1.382 0.000) 1.399 22.059 ( -0.192 -0.783 0.000) 0.806 22.134 ( 0.165 1.722 0.000) 1.730 22.154 ( 0.131 1.432 0.000) 1.438 22.169 ( -0.767 -1.846 0.000) 1.999 22.172 ( -0.425 -0.061 0.000) 0.430 22.214 ( 1.074 1.452 0.000) 1.806 22.242 ( 0.273 -1.323 0.000) 1.351 22.255 ( 0.699 1.397 0.000) 1.562 22.281 ( 0.040 -1.320 0.000) 1.320 23.295 ( 0.248 0.104 0.000) 0.269 23.297 ( 0.366 -0.115 0.000) 0.383 23.309 ( -0.192 0.624 0.000) 0.653 23.321 ( -0.342 -0.628 0.000) 0.715 23.351 ( 0.471 0.444 0.000) 0.647 23.359 ( 0.442 -0.372 0.000) 0.578 23.373 ( -0.230 0.397 0.000) 0.459 23.379 ( -0.193 -0.265 0.000) 0.328 33.581 ( -0.119 0.101 0.000) 0.156 33.587 ( 0.287 -0.487 0.000) 0.565 33.588 ( -0.623 1.567 0.000) 1.686 33.620 ( -0.488 -1.784 0.000) 1.849 33.704 ( 1.180 2.137 0.000) 2.441 33.732 ( 0.379 1.533 0.000) 1.579 33.740 ( 0.617 -1.569 0.000) 1.686 33.755 ( 0.297 -0.876 0.000) 0.924 42.575 ( 8.999 6.880 0.000) 11.328 42.679 ( 9.483 -2.727 0.000) 9.867 42.817 ( -2.112 9.179 0.000) 9.419 42.960 ( 11.056 9.414 0.000) 14.521 42.981 ( -1.366 -7.497 0.000) 7.621 43.149 ( 5.237 -8.460 0.000) 9.950 43.477 ( -2.519 7.386 0.000) 7.804 43.629 ( -4.605 -8.234 0.000) 9.434 43.915 ( -5.511 6.548 0.000) 8.559 43.924 ( -2.481 -0.026 0.000) 2.481 43.957 ( -0.981 -3.944 0.000) 4.064 44.051 ( -3.527 -6.836 0.000) 7.692 45.031 ( -2.702 3.199 0.000) 4.187 45.051 ( -4.539 4.409 0.000) 6.327 45.107 ( -1.179 -4.329 0.000) 4.487 45.144 ( -3.307 -5.086 0.000) 6.066 ======================= Grid point 24 (13/24) ======================= q-point: ( 0.43 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 100 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.144 ( 12.239 13.340 0.000) 18.104 2.215 ( 19.336 12.575 0.000) 23.066 2.312 ( 0.469 4.799 0.000) 4.821 2.350 ( 7.997 -6.863 0.000) 10.538 2.494 ( -7.757 0.125 0.000) 7.758 2.569 ( -16.683 7.005 0.000) 18.094 2.700 ( -2.307 -16.374 0.000) 16.536 2.785 ( -8.138 -12.086 0.000) 14.571 3.247 ( -0.285 9.713 0.000) 9.717 3.262 ( -2.554 8.813 0.000) 9.176 3.429 ( 0.621 -8.423 0.000) 8.446 3.437 ( 0.871 -9.925 0.000) 9.963 3.687 ( 6.748 5.788 0.000) 8.891 3.748 ( 13.623 -0.350 0.000) 13.628 3.784 ( -4.989 9.114 0.000) 10.390 3.968 ( -7.422 -8.502 0.000) 11.286 4.322 ( 4.423 12.043 0.000) 12.830 4.351 ( 0.366 6.238 0.000) 6.249 4.445 ( 1.773 1.759 0.000) 2.497 4.469 ( 2.459 -3.148 0.000) 3.995 4.496 ( -0.924 -1.062 0.000) 1.408 4.501 ( -0.661 -1.274 0.000) 1.435 4.542 ( -1.971 -2.015 0.000) 2.818 4.557 ( -0.477 -7.061 0.000) 7.078 4.799 ( 4.608 3.349 0.000) 5.696 4.853 ( 2.471 -2.676 0.000) 3.643 4.879 ( -3.889 1.617 0.000) 4.212 4.897 ( -2.790 0.137 0.000) 2.793 5.290 ( 4.002 1.003 0.000) 4.126 5.332 ( 6.921 -1.815 0.000) 7.155 5.386 ( -5.330 4.784 0.000) 7.162 5.476 ( -7.712 -2.426 0.000) 8.084 5.573 ( 3.796 5.117 0.000) 6.371 5.621 ( -0.145 1.186 0.000) 1.195 5.631 ( 0.520 -1.686 0.000) 1.764 5.632 ( -0.077 -0.461 0.000) 0.467 5.856 ( 3.633 4.049 0.000) 5.440 5.933 ( -3.436 6.784 0.000) 7.605 5.983 ( 10.187 -6.871 0.000) 12.288 6.137 ( 1.315 -12.225 0.000) 12.296 6.211 ( -3.936 5.059 0.000) 6.410 6.257 ( -3.884 4.401 0.000) 5.870 6.319 ( -2.470 -5.207 0.000) 5.763 6.353 ( -2.986 -3.905 0.000) 4.915 6.668 ( -0.693 1.611 0.000) 1.754 6.688 ( -2.672 4.044 0.000) 4.847 6.736 ( 0.825 -3.783 0.000) 3.872 6.772 ( -2.624 -3.736 0.000) 4.565 9.174 ( 6.398 6.760 0.000) 9.308 9.273 ( -3.896 10.680 0.000) 11.369 9.289 ( 11.623 -5.427 0.000) 12.828 9.472 ( -6.820 -10.014 0.000) 12.116 9.771 ( 8.678 14.542 0.000) 16.934 9.950 ( -10.184 11.988 0.000) 15.730 10.058 ( 7.260 -14.700 0.000) 16.395 10.199 ( -6.767 -14.094 0.000) 15.634 10.899 ( -2.051 10.535 0.000) 10.733 10.915 ( -2.669 8.566 0.000) 8.972 11.103 ( -1.377 -10.135 0.000) 10.228 11.106 ( -1.814 -10.705 0.000) 10.858 21.926 ( 0.210 0.658 0.000) 0.690 21.933 ( -0.477 0.759 0.000) 0.896 21.944 ( 0.246 -1.056 0.000) 1.084 21.952 ( -0.510 -1.094 0.000) 1.207 22.007 ( 0.888 1.603 0.000) 1.832 22.025 ( -0.893 1.619 0.000) 1.849 22.044 ( 1.036 -2.162 0.000) 2.398 22.057 ( -0.281 -1.544 0.000) 1.569 22.142 ( 0.557 0.984 0.000) 1.131 22.152 ( -0.432 1.069 0.000) 1.153 22.158 ( -0.176 -0.638 0.000) 0.662 22.162 ( -0.483 0.099 0.000) 0.493 22.239 ( 1.426 0.694 0.000) 1.586 22.252 ( 0.802 -0.707 0.000) 1.069 22.258 ( -0.453 0.753 0.000) 0.879 22.271 ( -1.004 -0.666 0.000) 1.205 23.300 ( 0.268 0.278 0.000) 0.386 23.305 ( -0.251 0.466 0.000) 0.530 23.305 ( 0.455 -0.259 0.000) 0.523 23.313 ( -0.438 -0.447 0.000) 0.626 23.360 ( 0.440 0.428 0.000) 0.613 23.367 ( 0.420 -0.342 0.000) 0.542 23.367 ( -0.341 0.417 0.000) 0.539 23.374 ( -0.316 -0.310 0.000) 0.443 33.578 ( -0.098 0.699 0.000) 0.706 33.579 ( -0.258 1.275 0.000) 1.301 33.596 ( 0.606 -1.190 0.000) 1.336 33.609 ( -0.683 -1.776 0.000) 1.903 33.724 ( 0.842 1.827 0.000) 2.011 33.734 ( -0.208 1.613 0.000) 1.626 33.751 ( 0.532 -0.981 0.000) 1.116 33.757 ( -0.102 -0.794 0.000) 0.800 42.701 ( 4.617 9.581 0.000) 10.635 42.770 ( -2.964 10.083 0.000) 10.510 42.840 ( 7.043 -3.816 0.000) 8.010 42.938 ( -3.460 -6.639 0.000) 7.486 43.214 ( 14.583 3.288 0.000) 14.949 43.271 ( 7.334 -2.564 0.000) 7.769 43.399 ( -5.791 4.269 0.000) 7.194 43.474 ( -11.745 -2.750 0.000) 12.063 43.856 ( -0.508 4.364 0.000) 4.394 43.877 ( -2.167 1.475 0.000) 2.621 43.952 ( 0.660 -6.228 0.000) 6.263 43.986 ( -2.882 -7.874 0.000) 8.385 44.991 ( -1.253 4.033 0.000) 4.223 44.992 ( -1.570 4.472 0.000) 4.739 45.089 ( -0.480 -5.692 0.000) 5.712 45.097 ( -1.498 -6.035 0.000) 6.218 ======================= Grid point 57 (14/24) ======================= q-point: ( 0.14 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( 16.580 16.580 16.580) 28.718 1.003 ( 16.580 16.580 16.580) 28.718 1.763 ( 28.043 28.043 28.043) 48.571 2.405 ( 2.269 2.269 2.269) 3.930 2.405 ( 2.269 2.269 2.269) 3.930 2.554 ( -4.775 -4.775 -4.775) 8.270 2.754 ( 1.965 1.965 1.965) 3.403 2.754 ( 1.965 1.965 1.965) 3.403 3.076 ( 1.747 1.747 1.747) 3.025 3.374 ( 7.225 7.225 7.225) 12.514 3.495 ( -0.359 -0.359 -0.359) 0.622 3.507 ( -2.160 -2.160 -2.160) 3.740 3.507 ( -2.160 -2.160 -2.160) 3.740 3.895 ( -4.870 -4.870 -4.870) 8.436 3.895 ( -4.870 -4.870 -4.870) 8.436 4.092 ( -12.534 -12.534 -12.534) 21.709 4.184 ( -0.175 -0.175 -0.175) 0.303 4.251 ( 2.033 2.033 2.033) 3.520 4.251 ( 2.033 2.033 2.033) 3.520 4.449 ( -0.896 -0.896 -0.896) 1.553 4.449 ( -0.896 -0.896 -0.896) 1.553 4.521 ( -0.642 -0.642 -0.642) 1.113 4.672 ( 3.145 3.145 3.145) 5.447 4.691 ( 0.276 0.276 0.276) 0.478 4.691 ( 0.276 0.276 0.276) 0.478 4.907 ( 2.227 2.227 2.227) 3.858 4.907 ( 2.227 2.227 2.227) 3.858 4.948 ( 3.467 3.467 3.467) 6.004 5.268 ( 0.363 0.363 0.363) 0.629 5.268 ( -1.028 -1.028 -1.028) 1.780 5.268 ( -1.028 -1.028 -1.028) 1.780 5.462 ( -0.629 -0.629 -0.629) 1.090 5.462 ( -0.629 -0.629 -0.629) 1.090 5.672 ( -1.280 -1.280 -1.280) 2.217 5.672 ( -1.280 -1.280 -1.280) 2.217 5.753 ( 0.967 0.967 0.967) 1.675 5.839 ( -2.703 -2.703 -2.703) 4.681 5.839 ( -2.703 -2.703 -2.703) 4.681 6.041 ( 1.646 1.646 1.646) 2.851 6.162 ( 1.615 1.615 1.615) 2.798 6.162 ( 1.615 1.615 1.615) 2.798 6.333 ( -1.990 -1.990 -1.990) 3.447 6.333 ( -1.990 -1.990 -1.990) 3.447 6.474 ( 2.790 2.790 2.790) 4.832 6.771 ( 0.452 0.452 0.452) 0.784 6.790 ( 0.158 0.158 0.158) 0.274 6.790 ( 0.158 0.158 0.158) 0.274 6.938 ( -3.654 -3.654 -3.654) 6.328 8.890 ( 3.681 3.681 3.681) 6.376 8.890 ( 3.681 3.681 3.681) 6.376 9.030 ( 3.701 3.701 3.701) 6.411 9.030 ( 3.701 3.701 3.701) 6.411 9.674 ( 1.496 1.496 1.496) 2.591 10.025 ( 1.510 1.510 1.510) 2.616 10.025 ( 1.510 1.510 1.510) 2.616 10.930 ( -5.252 -5.252 -5.252) 9.096 10.955 ( -5.292 -5.292 -5.292) 9.166 10.955 ( -5.292 -5.292 -5.292) 9.166 11.482 ( -3.979 -3.979 -3.979) 6.891 11.537 ( -2.910 -2.910 -2.910) 5.039 21.946 ( -0.988 -0.988 -0.988) 1.711 21.946 ( -0.988 -0.988 -0.988) 1.711 21.977 ( -0.109 -0.109 -0.109) 0.189 21.977 ( -0.109 -0.109 -0.109) 0.189 22.005 ( -0.639 -0.639 -0.639) 1.107 22.037 ( -0.141 -0.141 -0.141) 0.244 22.037 ( -0.141 -0.141 -0.141) 0.244 22.064 ( 0.167 0.167 0.167) 0.289 22.087 ( 0.921 0.921 0.921) 1.596 22.087 ( 0.921 0.921 0.921) 1.596 22.127 ( 0.968 0.968 0.968) 1.677 22.158 ( 1.358 1.358 1.358) 2.351 22.158 ( 1.358 1.358 1.358) 2.351 22.265 ( -0.776 -0.776 -0.776) 1.344 22.265 ( -0.776 -0.776 -0.776) 1.344 22.326 ( -0.163 -0.163 -0.163) 0.283 23.291 ( 0.141 0.141 0.141) 0.244 23.291 ( 0.141 0.141 0.141) 0.244 23.297 ( -0.086 -0.086 -0.086) 0.149 23.329 ( 0.377 0.377 0.377) 0.654 23.348 ( -0.350 -0.350 -0.350) 0.606 23.362 ( 0.049 0.049 0.049) 0.084 23.362 ( 0.049 0.049 0.049) 0.084 23.384 ( 0.045 0.045 0.045) 0.078 33.565 ( -0.086 -0.086 -0.086) 0.148 33.587 ( 0.124 0.124 0.124) 0.214 33.587 ( 0.124 0.124 0.124) 0.214 33.639 ( 0.654 0.654 0.654) 1.133 33.639 ( 0.654 0.654 0.654) 1.133 33.665 ( 0.636 0.636 0.636) 1.102 33.767 ( -0.274 -0.274 -0.274) 0.475 33.795 ( -0.677 -0.677 -0.677) 1.173 42.323 ( 4.959 4.959 4.959) 8.589 42.323 ( 4.959 4.959 4.959) 8.589 42.675 ( 2.515 2.515 2.515) 4.356 42.675 ( 2.515 2.515 2.515) 4.356 43.194 ( -0.583 -0.583 -0.583) 1.010 43.194 ( -0.583 -0.583 -0.583) 1.010 43.294 ( 2.769 2.769 2.769) 4.796 43.936 ( -4.128 -4.128 -4.128) 7.150 43.936 ( -4.128 -4.128 -4.128) 7.150 44.022 ( -1.873 -1.873 -1.873) 3.244 44.165 ( -0.362 -0.362 -0.362) 0.627 44.165 ( -0.362 -0.362 -0.362) 0.627 45.070 ( -2.339 -2.339 -2.339) 4.051 45.090 ( -1.715 -1.715 -1.715) 2.970 45.090 ( -1.715 -1.715 -1.715) 2.970 45.308 ( -0.116 -0.116 -0.116) 0.202 ======================= Grid point 58 (15/24) ======================= q-point: ( 0.29 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.328 ( 17.886 14.779 11.956) 26.102 1.392 ( 22.226 8.789 10.730) 26.199 2.230 ( -11.479 8.585 8.631) 16.732 2.339 ( 18.678 2.245 3.299) 19.100 2.501 ( 7.011 8.162 7.460) 13.093 2.632 ( 10.903 -4.120 -1.377) 11.737 2.776 ( 2.996 2.426 -0.267) 3.865 2.841 ( 7.441 0.635 0.178) 7.470 3.122 ( 2.897 0.210 -0.148) 2.908 3.355 ( -9.684 -0.976 0.700) 9.758 3.412 ( -6.653 -3.199 -3.108) 8.010 3.546 ( 3.799 -2.972 -4.185) 6.386 3.597 ( 10.721 6.035 6.732) 14.024 3.628 ( -10.148 1.686 7.336) 12.634 3.901 ( -5.561 -6.345 -14.112) 16.442 3.961 ( -0.095 -0.041 -5.038) 5.039 4.202 ( 0.151 -5.498 1.497) 5.700 4.263 ( 0.511 1.374 2.139) 2.593 4.342 ( 5.516 0.853 1.368) 5.747 4.405 ( -2.884 2.316 -0.887) 3.804 4.438 ( 0.481 1.470 0.564) 1.647 4.501 ( -2.366 -1.985 2.320) 3.863 4.603 ( -4.051 2.816 1.059) 5.046 4.672 ( -2.270 3.812 2.793) 5.242 4.717 ( -1.728 -1.199 2.375) 3.172 4.874 ( -5.609 2.934 1.015) 6.411 4.959 ( 0.993 -2.602 -0.974) 2.951 4.996 ( 1.773 -2.192 -2.356) 3.674 5.202 ( -1.092 4.722 2.994) 5.697 5.292 ( 0.658 -0.859 -4.404) 4.535 5.348 ( 6.107 0.132 1.936) 6.407 5.410 ( -0.904 3.956 1.125) 4.211 5.502 ( 0.793 -2.389 0.256) 2.530 5.618 ( -2.671 -2.032 2.275) 4.055 5.651 ( -1.008 -0.102 -3.428) 3.574 5.745 ( -1.430 0.855 0.110) 1.670 5.773 ( -2.891 -5.067 0.550) 5.860 5.830 ( -0.775 -0.332 -4.559) 4.636 6.027 ( -1.944 3.540 3.689) 5.469 6.103 ( -3.264 4.818 4.657) 7.454 6.267 ( 2.148 -3.524 -6.816) 7.968 6.326 ( 3.922 -1.455 -1.778) 4.545 6.349 ( 3.401 -3.473 -1.245) 5.017 6.514 ( 2.237 1.815 4.045) 4.967 6.739 ( -2.015 1.799 -0.449) 2.738 6.786 ( -1.082 -1.303 -1.409) 2.204 6.811 ( -1.778 -2.601 -1.951) 3.706 6.858 ( -2.617 -3.163 -1.993) 4.563 8.912 ( 1.643 4.148 4.937) 6.654 8.978 ( 1.233 2.727 0.809) 3.100 9.151 ( 10.538 1.636 2.964) 11.068 9.196 ( 13.051 3.068 2.862) 13.708 9.668 ( -2.415 3.706 2.611) 5.136 10.020 ( -4.326 -2.386 1.323) 5.114 10.082 ( 4.889 2.220 -0.620) 5.405 10.704 ( -13.744 1.971 -7.479) 15.770 10.827 ( -3.202 -10.514 1.636) 11.112 10.993 ( 1.883 -8.754 -8.919) 12.638 11.384 ( -6.045 -1.565 -2.744) 6.821 11.441 ( -6.393 -0.923 -2.273) 6.848 21.929 ( -0.524 -0.752 -1.027) 1.377 21.935 ( -0.228 -1.421 -1.090) 1.805 21.962 ( -0.751 0.230 0.353) 0.861 21.984 ( -0.062 -0.535 -0.683) 0.870 21.991 ( -0.782 -0.074 0.103) 0.793 22.026 ( -1.035 0.478 0.652) 1.313 22.031 ( 0.317 0.655 0.581) 0.932 22.076 ( 0.604 0.283 -0.526) 0.849 22.106 ( 1.287 1.002 0.232) 1.648 22.119 ( 1.982 -0.299 0.433) 2.051 22.147 ( 1.348 0.230 0.913) 1.644 22.181 ( 1.236 0.583 1.563) 2.076 22.188 ( 1.037 1.017 -0.327) 1.489 22.236 ( -1.724 -0.725 -0.352) 1.903 22.259 ( -0.278 -0.280 -0.451) 0.600 22.311 ( -1.319 0.332 0.309) 1.395 23.292 ( 0.012 0.242 0.178) 0.300 23.294 ( -0.073 0.011 0.119) 0.140 23.300 ( 0.511 0.027 -0.012) 0.512 23.336 ( 0.119 0.103 0.094) 0.184 23.339 ( -0.275 0.004 0.000) 0.275 23.359 ( -0.227 0.161 0.177) 0.330 23.368 ( 0.385 -0.078 -0.090) 0.403 23.384 ( -0.073 -0.015 -0.014) 0.076 33.563 ( -0.052 -0.364 0.256) 0.448 33.587 ( -0.220 -0.188 -0.643) 0.705 33.594 ( 0.627 -0.282 -0.572) 0.895 33.644 ( 0.467 1.080 1.623) 2.005 33.664 ( 0.843 1.645 0.099) 1.851 33.682 ( 1.255 -0.784 0.556) 1.581 33.758 ( -0.741 -0.335 -0.445) 0.927 33.780 ( -0.886 0.402 0.320) 1.024 42.374 ( 3.462 6.180 7.187) 10.091 42.528 ( 11.791 3.570 2.431) 12.557 42.642 ( -1.918 2.280 8.797) 9.288 42.796 ( 7.516 6.182 -0.717) 9.758 43.114 ( -5.142 0.516 0.947) 5.254 43.233 ( 0.422 1.203 -1.315) 1.831 43.360 ( 4.329 1.044 2.991) 5.364 43.797 ( -8.934 -4.620 -2.034) 10.261 43.886 ( -1.662 -5.801 -6.052) 8.547 43.982 ( -2.333 -1.952 -1.247) 3.287 44.119 ( -2.755 3.008 -0.800) 4.157 44.162 ( -1.187 -0.684 -0.035) 1.371 45.009 ( -1.969 -3.608 -2.694) 4.914 45.062 ( -1.732 -6.771 0.175) 6.992 45.109 ( 2.134 -0.471 -6.885) 7.224 45.282 ( -2.428 -0.086 -0.737) 2.539 ======================= Grid point 59 (16/24) ======================= q-point: ( 0.43 0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.651 ( 15.877 11.136 10.069) 21.851 1.788 ( 14.738 3.949 4.576) 15.929 2.008 ( -7.410 11.432 9.426) 16.567 2.220 ( -15.340 2.055 -0.747) 15.495 2.750 ( 5.990 -5.521 -2.949) 8.664 2.777 ( 4.526 -6.950 -1.536) 8.434 2.945 ( 4.326 -2.312 0.086) 4.906 3.042 ( 6.793 7.055 6.697) 11.865 3.137 ( 3.469 -5.082 -8.203) 10.254 3.234 ( -0.682 -2.916 5.964) 6.674 3.348 ( 2.210 1.413 -2.166) 3.401 3.432 ( -6.930 3.382 1.748) 7.906 3.624 ( 6.313 5.411 -2.250) 8.613 3.820 ( -1.005 2.419 -3.120) 4.074 3.852 ( -0.679 6.494 3.750) 7.529 3.906 ( 0.272 -2.434 -0.564) 2.513 4.142 ( -0.775 -5.156 3.334) 6.188 4.254 ( -6.351 -1.129 4.789) 8.034 4.352 ( 1.018 0.685 2.002) 2.348 4.382 ( -1.158 4.330 2.754) 5.261 4.457 ( 0.450 0.634 -2.020) 2.165 4.527 ( -5.013 0.959 -0.646) 5.145 4.547 ( 7.859 4.624 1.344) 9.217 4.640 ( 0.334 2.091 2.604) 3.356 4.677 ( -1.760 -1.679 2.680) 3.619 4.721 ( -8.628 2.395 -0.407) 8.964 4.974 ( 0.889 -3.586 -2.388) 4.399 4.998 ( -1.287 -4.146 -3.266) 5.433 5.227 ( 3.134 6.249 2.187) 7.325 5.287 ( -1.908 4.219 -1.994) 5.041 5.395 ( 1.178 -0.011 1.437) 1.859 5.429 ( -1.230 -3.383 0.359) 3.618 5.532 ( 3.762 -0.814 0.477) 3.879 5.583 ( -1.670 -1.336 2.391) 3.208 5.664 ( 2.562 -1.910 -2.090) 3.818 5.718 ( -2.151 -6.705 -0.753) 7.082 5.727 ( -0.188 3.440 -0.251) 3.454 5.782 ( -4.156 3.642 -1.085) 5.631 6.007 ( 0.407 3.920 3.580) 5.324 6.042 ( -2.906 5.323 3.886) 7.203 6.317 ( 3.781 -4.113 -6.120) 8.287 6.375 ( -1.134 -4.286 -2.390) 5.037 6.444 ( 7.053 -0.732 -1.088) 7.174 6.550 ( -1.482 -1.268 0.582) 2.036 6.704 ( -0.562 -1.172 -2.316) 2.656 6.742 ( -2.723 -2.254 -1.140) 3.714 6.772 ( 0.998 -0.728 -1.551) 1.983 6.827 ( -2.818 -2.600 -0.457) 3.862 8.946 ( 1.787 3.806 4.129) 5.893 8.974 ( -1.047 3.563 2.830) 4.669 9.374 ( 11.889 3.435 -0.944) 12.412 9.479 ( 12.926 -2.994 0.966) 13.304 9.590 ( -3.209 4.978 2.798) 6.551 9.824 ( -15.212 -4.692 1.943) 16.037 10.216 ( 9.480 2.575 -1.827) 9.992 10.439 ( -13.670 2.500 -4.842) 14.716 10.870 ( 6.449 -10.121 0.160) 12.002 10.987 ( -3.720 -11.161 -4.319) 12.532 11.293 ( -1.915 1.888 -3.205) 4.184 11.328 ( -4.785 0.850 -3.585) 6.039 21.926 ( 0.197 -1.002 -0.750) 1.267 21.933 ( -0.264 -1.383 -0.777) 1.608 21.955 ( 0.173 0.185 -0.245) 0.353 21.968 ( -1.007 0.034 -0.652) 1.200 21.989 ( 0.383 0.086 0.539) 0.667 22.004 ( -1.071 0.289 0.994) 1.489 22.051 ( 1.352 1.145 0.046) 1.772 22.073 ( -0.810 0.902 -0.112) 1.217 22.137 ( 1.800 0.060 -0.212) 1.813 22.154 ( 1.209 0.028 0.492) 1.306 22.165 ( 0.468 -1.497 -0.137) 1.575 22.191 ( -0.906 0.500 -0.549) 1.171 22.202 ( 0.564 0.870 0.998) 1.439 22.208 ( -0.485 -0.850 0.115) 0.985 22.259 ( 0.502 0.651 0.257) 0.861 22.281 ( -1.612 0.642 0.536) 1.816 23.292 ( 0.019 0.205 0.181) 0.274 23.293 ( -0.053 0.123 0.170) 0.217 23.311 ( 0.690 -0.046 -0.056) 0.694 23.325 ( -0.719 -0.125 -0.131) 0.742 23.346 ( 0.444 0.283 0.269) 0.592 23.354 ( -0.358 0.228 0.228) 0.482 23.375 ( 0.374 -0.093 -0.093) 0.396 23.381 ( -0.238 -0.070 -0.067) 0.257 33.566 ( 0.371 -0.650 0.120) 0.758 33.576 ( -0.688 -0.762 -0.214) 1.049 33.616 ( 1.399 0.463 -1.114) 1.847 33.640 ( -0.911 0.893 -0.338) 1.320 33.683 ( 1.201 0.413 1.074) 1.663 33.698 ( -0.002 -1.077 0.893) 1.400 33.748 ( 0.166 0.878 0.171) 0.910 33.762 ( -0.974 0.987 0.606) 1.513 42.451 ( 4.583 5.515 8.107) 10.824 42.541 ( -4.640 4.628 8.501) 10.734 42.802 ( 12.139 1.022 2.300) 12.398 42.964 ( 9.709 8.022 -0.116) 12.595 42.992 ( -7.273 1.037 1.261) 7.454 43.160 ( -8.280 6.970 0.762) 10.850 43.469 ( 7.198 -3.398 0.602) 7.982 43.623 ( -8.938 -5.299 -0.829) 10.423 43.885 ( 1.551 -4.985 -3.441) 6.253 43.932 ( -2.884 -3.016 -1.003) 4.292 44.093 ( 0.377 2.949 -2.487) 3.876 44.124 ( -2.411 0.731 -1.433) 2.898 44.999 ( 0.706 -5.972 -2.633) 6.565 45.026 ( -1.913 -7.016 -1.196) 7.369 45.161 ( 3.250 -0.679 -5.419) 6.355 45.225 ( -3.382 -0.427 -2.833) 4.432 ======================= Grid point 65 (17/24) ======================= q-point: ( 0.29 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.620 ( 17.525 14.447 8.289) 24.177 1.640 ( 14.651 16.785 6.978) 23.347 2.319 ( -1.518 -1.925 -7.042) 7.457 2.349 ( -1.017 0.106 8.013) 8.078 2.567 ( 2.154 -0.302 -0.518) 2.236 2.754 ( -3.985 3.323 2.119) 5.605 2.797 ( 5.481 1.729 1.990) 6.082 2.882 ( 11.791 11.649 4.265) 17.115 3.116 ( 0.324 -0.319 -0.140) 0.476 3.334 ( -4.080 -0.973 3.046) 5.184 3.415 ( -4.653 2.025 1.768) 5.374 3.445 ( 6.564 -4.887 0.265) 8.188 3.653 ( -8.510 3.387 2.936) 9.618 3.688 ( 0.399 -8.428 -2.378) 8.767 3.810 ( 10.819 10.920 2.589) 15.589 3.990 ( 5.663 -3.072 -4.056) 7.613 4.157 ( -5.862 1.740 1.535) 6.304 4.267 ( -1.040 -1.434 0.786) 1.938 4.374 ( 3.188 3.199 -1.702) 4.826 4.421 ( -0.413 -0.934 3.087) 3.251 4.487 ( -0.276 1.559 -0.900) 1.821 4.492 ( 4.082 2.767 3.028) 5.787 4.613 ( -1.214 -0.946 0.198) 1.552 4.680 ( -2.433 -2.559 -0.775) 3.615 4.730 ( -0.895 -0.252 0.790) 1.219 4.881 ( -1.782 -4.029 -0.594) 4.446 4.926 ( -1.077 -1.045 -2.014) 2.512 4.946 ( -3.258 -0.636 0.057) 3.320 5.260 ( 2.633 0.880 -1.872) 3.349 5.280 ( 3.595 0.049 -0.644) 3.652 5.398 ( 1.416 3.711 2.480) 4.683 5.414 ( -0.674 -1.367 4.459) 4.713 5.514 ( 0.950 1.673 -1.946) 2.736 5.580 ( -2.884 0.071 -1.123) 3.096 5.632 ( -1.402 -0.105 -1.636) 2.157 5.698 ( -3.544 -3.487 -0.566) 5.004 5.776 ( -0.518 -2.455 -5.606) 6.142 5.820 ( 2.652 1.439 -0.898) 3.149 6.066 ( 0.807 0.099 6.929) 6.977 6.151 ( -1.338 -0.281 0.301) 1.400 6.198 ( 0.149 -3.247 -4.965) 5.934 6.295 ( -0.826 3.570 1.071) 3.818 6.356 ( 3.519 0.640 0.810) 3.667 6.545 ( -0.729 1.911 4.690) 5.116 6.715 ( -2.975 -4.455 -1.406) 5.539 6.747 ( -2.533 -3.420 -1.430) 4.490 6.773 ( -1.643 -1.133 -1.336) 2.401 6.813 ( -2.210 -0.854 -4.324) 4.930 8.995 ( 2.746 3.997 2.053) 5.266 9.041 ( 5.002 2.839 -1.674) 5.990 9.200 ( 4.826 4.770 5.466) 8.714 9.319 ( 8.754 9.756 -1.305) 13.173 9.704 ( 0.398 -1.560 3.666) 4.004 10.001 ( -8.005 1.330 -1.445) 8.242 10.079 ( 3.907 -3.697 -3.429) 6.379 10.556 ( -7.386 -12.953 -0.156) 14.912 10.819 ( -6.874 5.084 -3.985) 9.433 10.859 ( 0.787 -2.827 -5.500) 6.234 11.319 ( -3.755 -5.194 -0.259) 6.414 11.370 ( -4.855 -6.226 0.615) 7.920 21.915 ( -0.439 -0.546 -0.943) 1.175 21.919 ( -0.515 -0.231 -1.323) 1.438 21.961 ( -0.730 -0.572 -0.208) 0.950 21.971 ( -0.307 -0.806 -0.619) 1.062 21.991 ( 0.003 0.260 0.660) 0.709 22.031 ( -0.276 0.657 1.336) 1.515 22.047 ( 0.933 0.038 -0.123) 0.942 22.076 ( 0.762 -0.183 0.783) 1.108 22.119 ( 0.987 0.546 0.629) 1.292 22.129 ( 0.476 1.408 0.080) 1.488 22.158 ( 0.252 1.005 0.905) 1.376 22.184 ( 0.000 -0.424 -0.217) 0.477 22.208 ( 1.037 1.010 -1.410) 2.020 22.224 ( -0.615 -0.523 1.178) 1.428 22.257 ( 0.196 0.064 -0.420) 0.468 22.306 ( -0.818 -0.805 0.137) 1.156 23.295 ( 0.087 0.065 0.178) 0.208 23.298 ( 0.114 0.258 0.061) 0.288 23.300 ( 0.282 0.166 0.102) 0.342 23.331 ( -0.462 -0.465 -0.113) 0.665 23.345 ( 0.430 0.423 0.242) 0.650 23.363 ( 0.063 0.081 -0.005) 0.102 23.366 ( 0.105 0.089 0.026) 0.140 23.383 ( -0.134 -0.133 -0.016) 0.189 33.562 ( -0.237 0.218 -0.169) 0.364 33.581 ( -0.758 0.019 -0.357) 0.838 33.588 ( 0.673 -0.565 -0.781) 1.176 33.656 ( -0.630 -1.261 0.154) 1.418 33.677 ( 1.385 1.597 1.404) 2.538 33.697 ( 0.988 1.751 -0.001) 2.011 33.753 ( 0.009 -0.210 -0.153) 0.260 33.782 ( -0.109 -0.207 0.867) 0.898 42.511 ( 5.325 7.150 7.479) 11.637 42.638 ( 9.991 7.911 2.245) 12.940 42.724 ( -1.631 5.713 6.835) 9.057 42.884 ( 11.174 3.404 0.699) 11.702 43.105 ( -2.557 -2.544 2.879) 4.615 43.239 ( 2.331 0.181 -1.998) 3.076 43.407 ( 1.218 2.621 5.133) 5.890 43.723 ( -10.133 -3.265 -3.563) 11.227 43.771 ( -0.678 -4.742 -7.163) 8.617 43.948 ( -2.335 -1.536 0.154) 2.799 44.103 ( -0.925 -4.249 2.288) 4.914 44.139 ( -2.159 -1.929 -0.491) 2.937 44.952 ( -2.983 -2.429 -3.241) 5.030 44.992 ( -4.792 0.500 -2.126) 5.266 45.072 ( 1.100 -3.144 -7.941) 8.611 45.243 ( -3.136 -3.808 -1.093) 5.053 ======================= Grid point 66 (18/24) ======================= q-point: ( 0.43 0.29 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.900 ( 12.529 13.497 4.355) 18.924 1.946 ( 13.215 12.378 1.126) 18.142 2.220 ( -7.585 9.699 7.433) 14.382 2.270 ( -5.907 3.372 -3.032) 7.447 2.633 ( 2.095 -6.798 2.388) 7.504 2.659 ( -3.049 -5.573 0.952) 6.423 2.847 ( 2.414 -8.673 -5.704) 10.658 2.934 ( -5.855 -12.053 -9.476) 16.412 3.186 ( 5.057 8.222 10.216) 14.054 3.256 ( -2.862 5.968 11.326) 13.118 3.453 ( 4.988 4.783 -1.104) 6.998 3.542 ( -4.498 7.103 -3.303) 9.033 3.674 ( 13.815 -2.852 6.627) 15.586 3.732 ( 9.398 -1.422 1.437) 9.613 3.854 ( -7.191 -4.376 6.272) 10.498 4.018 ( -10.995 3.688 -0.172) 11.598 4.137 ( 8.687 5.172 2.375) 10.385 4.263 ( -2.360 3.143 1.257) 4.127 4.374 ( 2.494 2.125 -2.311) 4.010 4.445 ( 3.809 1.326 -1.978) 4.492 4.494 ( -3.372 2.034 0.044) 3.938 4.505 ( -2.882 -1.721 -1.682) 3.755 4.602 ( 1.265 -0.622 2.181) 2.597 4.650 ( -1.973 -1.300 2.403) 3.370 4.709 ( 2.497 6.042 1.070) 6.624 4.806 ( -5.258 5.534 -0.878) 7.684 4.895 ( -0.393 -3.973 -2.087) 4.505 4.918 ( -1.600 -4.295 -2.240) 5.102 5.309 ( 0.941 1.742 -2.288) 3.025 5.322 ( 0.246 -0.570 -1.644) 1.757 5.395 ( 1.823 -2.154 3.139) 4.221 5.415 ( -0.142 4.331 1.722) 4.663 5.537 ( 1.201 1.932 -0.096) 2.277 5.555 ( -0.891 -0.322 2.373) 2.555 5.601 ( -0.232 -1.450 -3.831) 4.103 5.634 ( -3.332 -2.707 -2.765) 5.106 5.784 ( 1.578 -1.304 -5.259) 5.644 5.828 ( -2.099 0.754 -3.007) 3.744 6.094 ( 2.176 2.965 5.383) 6.519 6.129 ( -1.515 2.375 0.850) 2.942 6.225 ( 3.953 -4.678 -4.089) 7.364 6.292 ( -1.114 -0.176 1.207) 1.652 6.437 ( 3.592 -0.445 3.412) 4.974 6.508 ( -3.038 -2.590 5.296) 6.632 6.653 ( -0.742 -2.954 -1.074) 3.230 6.697 ( -3.312 -3.497 -1.426) 5.023 6.756 ( 0.180 -1.216 -2.162) 2.487 6.777 ( -1.778 -2.138 -3.183) 4.226 9.043 ( 2.338 6.140 0.948) 6.638 9.075 ( -0.699 6.927 -0.481) 6.979 9.384 ( 12.617 -3.843 -0.019) 13.189 9.480 ( 6.014 3.072 -4.482) 8.105 9.674 ( -2.694 0.820 3.831) 4.754 9.770 ( -13.361 3.889 0.425) 13.922 10.201 ( 8.659 -6.072 -5.622) 11.978 10.390 ( -10.431 -9.399 -6.460) 15.456 10.787 ( 2.936 3.538 4.338) 6.321 10.851 ( -2.259 -1.006 0.725) 2.577 11.264 ( -1.333 -4.663 -0.420) 4.868 11.285 ( -3.372 -5.394 -0.147) 6.363 21.911 ( 0.063 -0.462 -0.943) 1.052 21.914 ( -0.155 -0.371 -1.095) 1.166 21.951 ( -0.058 -0.661 -0.781) 1.025 21.959 ( -0.760 -0.860 -1.065) 1.566 21.999 ( 0.747 0.933 1.261) 1.738 22.016 ( -0.989 1.097 1.462) 2.078 22.071 ( 1.318 0.484 0.295) 1.435 22.087 ( -0.095 -0.031 0.512) 0.522 22.138 ( 0.889 -0.521 0.492) 1.142 22.138 ( 0.626 0.169 0.303) 0.716 22.158 ( -0.067 0.336 0.522) 0.625 22.172 ( -1.263 -0.898 0.203) 1.563 22.223 ( 0.644 1.080 -0.929) 1.564 22.225 ( 0.339 1.025 -0.081) 1.083 22.264 ( 0.575 -0.152 -0.044) 0.596 22.284 ( -1.375 -0.405 0.127) 1.439 23.296 ( 0.080 0.225 0.168) 0.292 23.298 ( -0.074 0.366 0.145) 0.401 23.309 ( 0.584 -0.147 0.035) 0.603 23.321 ( -0.589 -0.298 -0.030) 0.661 23.353 ( 0.408 0.413 0.162) 0.602 23.360 ( -0.307 0.386 0.088) 0.501 23.372 ( 0.376 -0.198 -0.034) 0.427 23.379 ( -0.279 -0.179 -0.034) 0.334 33.561 ( 0.138 0.134 -0.194) 0.273 33.568 ( -0.597 -0.030 -0.320) 0.679 33.608 ( 1.345 -1.056 -1.100) 2.033 33.635 ( -1.414 -1.410 -0.872) 2.179 33.700 ( 0.937 1.579 1.273) 2.234 33.709 ( 0.094 1.682 0.987) 1.953 33.760 ( 0.731 0.257 0.291) 0.828 33.775 ( -0.678 0.216 0.787) 1.061 42.592 ( 3.921 8.868 7.625) 12.335 42.664 ( -3.630 8.053 7.663) 11.694 42.854 ( 10.559 3.659 2.358) 11.421 43.016 ( -6.405 0.938 2.238) 6.850 43.120 ( 12.442 7.015 -0.344) 14.288 43.280 ( -1.098 3.756 -1.352) 4.140 43.401 ( 0.309 -2.528 4.010) 4.750 43.512 ( -10.462 -4.917 -1.361) 11.640 43.808 ( 3.915 -2.670 -3.773) 6.058 43.889 ( -3.997 -1.266 0.317) 4.204 44.088 ( -0.392 -4.095 0.392) 4.133 44.099 ( -1.612 -3.415 -0.700) 3.840 44.914 ( -0.665 -2.326 -3.647) 4.376 44.929 ( -2.102 -1.962 -3.225) 4.321 45.110 ( 2.870 -4.454 -6.441) 8.340 45.175 ( -3.784 -4.643 -3.554) 6.964 ======================= Grid point 72 (19/24) ======================= q-point: ( 0.29 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.894 ( 14.221 12.862 4.586) 19.715 1.925 ( 10.117 11.624 1.460) 15.479 2.231 ( 12.341 -8.114 8.988) 17.289 2.245 ( 4.573 -7.077 1.174) 8.508 2.624 ( -9.352 5.182 -3.932) 11.392 2.710 ( -6.709 -2.533 -4.175) 8.298 2.843 ( -8.613 1.970 -1.748) 9.007 2.933 ( -10.885 -6.765 -6.655) 14.441 3.277 ( 9.259 12.432 6.555) 16.830 3.336 ( 3.059 0.907 6.091) 6.876 3.372 ( 7.212 -0.594 0.940) 7.297 3.485 ( 6.642 -5.278 -1.633) 8.640 3.585 ( -1.945 7.697 13.081) 15.301 3.753 ( -1.917 1.707 7.027) 7.481 3.860 ( -2.385 -2.459 2.288) 4.120 3.971 ( 2.382 -4.674 -3.309) 6.202 4.201 ( 5.344 9.854 -0.068) 11.210 4.336 ( -0.028 4.359 -3.298) 5.466 4.379 ( 4.214 -0.092 -1.023) 4.337 4.421 ( 0.277 0.053 1.759) 1.782 4.474 ( 3.016 -3.132 -2.214) 4.880 4.512 ( 0.211 -9.228 0.480) 9.243 4.563 ( -0.985 4.242 3.287) 5.456 4.653 ( -3.535 -2.607 3.530) 5.635 4.713 ( 3.176 0.657 -0.632) 3.304 4.768 ( 5.170 -4.635 -0.690) 6.978 4.921 ( -2.814 1.024 -2.916) 4.180 4.945 ( -2.164 -1.117 -1.790) 3.023 5.276 ( 1.997 1.202 1.709) 2.890 5.285 ( 3.229 0.320 4.536) 5.578 5.406 ( -1.115 1.965 -1.850) 2.920 5.452 ( 1.996 -1.472 -3.130) 3.994 5.520 ( -1.245 1.475 -2.287) 2.993 5.591 ( -2.476 -4.330 -0.766) 5.046 5.636 ( -0.653 3.065 -3.913) 5.013 5.681 ( -3.646 2.496 2.186) 4.930 5.720 ( 1.503 -0.981 -6.187) 6.442 5.803 ( 3.263 -4.319 -0.773) 5.468 6.056 ( -0.714 1.177 4.450) 4.658 6.114 ( 1.760 -3.884 3.097) 5.270 6.215 ( -2.170 5.431 -2.174) 6.239 6.324 ( -0.955 -4.246 -1.269) 4.534 6.427 ( -0.792 7.779 4.696) 9.121 6.542 ( -1.908 -3.577 4.509) 6.064 6.660 ( -1.765 -0.327 -1.830) 2.563 6.697 ( -2.938 -2.581 -3.672) 5.365 6.745 ( -2.019 0.851 -1.533) 2.674 6.792 ( -2.922 -2.203 -3.033) 4.753 9.050 ( 5.746 1.776 0.927) 6.085 9.066 ( 7.555 0.051 -0.391) 7.565 9.346 ( -2.065 9.830 1.911) 10.224 9.488 ( -0.654 0.789 -4.453) 4.569 9.660 ( 4.515 4.461 3.400) 7.201 9.882 ( 4.362 -13.001 -5.274) 14.693 10.126 ( -8.123 8.277 -0.855) 11.628 10.318 ( -7.460 -11.728 -0.420) 13.906 10.890 ( 2.025 4.556 -4.183) 6.508 10.916 ( -1.862 3.216 -4.848) 6.109 11.216 ( -4.589 -4.004 3.606) 7.077 11.241 ( -5.363 -6.012 3.541) 8.800 21.914 ( -0.430 0.366 -1.136) 1.268 21.920 ( -0.416 0.040 -1.517) 1.573 21.947 ( -0.729 -0.470 -0.387) 0.950 21.953 ( -0.703 -0.904 -0.644) 1.314 22.003 ( 0.901 1.024 0.928) 1.649 22.028 ( 1.460 -1.432 0.724) 2.170 22.052 ( -0.102 1.286 1.410) 1.911 22.072 ( 0.068 -0.626 1.226) 1.379 22.137 ( 0.238 1.367 0.361) 1.434 22.158 ( -0.106 1.536 0.047) 1.541 22.163 ( -0.154 -1.087 -0.301) 1.138 22.177 ( -0.744 -0.190 0.425) 0.877 22.216 ( 0.850 0.031 -0.307) 0.904 22.220 ( 0.882 0.026 -0.762) 1.166 22.264 ( 0.078 0.733 0.147) 0.751 22.285 ( -0.311 -1.304 0.100) 1.344 23.296 ( 0.235 0.092 0.168) 0.303 23.298 ( 0.358 -0.084 0.127) 0.389 23.309 ( -0.150 0.589 0.045) 0.610 23.321 ( -0.298 -0.593 -0.026) 0.664 23.353 ( 0.415 0.406 0.171) 0.605 23.360 ( 0.383 -0.315 0.089) 0.503 23.372 ( -0.195 0.380 -0.035) 0.428 23.379 ( -0.179 -0.277 -0.037) 0.332 33.567 ( -0.003 0.300 -0.761) 0.817 33.575 ( 0.240 -0.585 -0.872) 1.077 33.595 ( -1.049 1.293 -0.010) 1.665 33.625 ( -1.065 -1.746 -0.001) 2.045 33.708 ( 1.420 1.366 0.615) 2.064 33.721 ( 1.382 0.351 -0.132) 1.432 33.753 ( 0.210 0.553 0.878) 1.058 33.771 ( 0.229 -0.956 1.098) 1.474 42.633 ( 9.497 5.910 5.792) 12.597 42.719 ( 9.152 -1.966 4.251) 10.281 42.850 ( 1.484 8.410 3.060) 9.071 42.985 ( 2.088 1.072 2.913) 3.741 43.030 ( 4.521 1.926 4.568) 6.710 43.192 ( 3.073 -6.804 4.109) 8.522 43.464 ( -1.765 4.947 -1.211) 5.390 43.593 ( -3.244 -8.012 -3.827) 9.453 43.814 ( -2.787 5.924 -5.544) 8.579 43.911 ( -1.045 -3.265 -1.212) 3.636 44.036 ( -3.351 -1.305 3.810) 5.239 44.072 ( -3.985 -4.178 1.541) 5.976 44.946 ( -2.462 1.760 -6.276) 6.968 45.003 ( -0.810 -3.753 -7.802) 8.696 45.049 ( -5.764 4.756 -2.275) 7.811 45.151 ( -4.599 -5.528 -1.731) 7.396 ======================= Grid point 73 (20/24) ======================= q-point: ( 0.43 0.43 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.127 ( 12.137 9.895 -2.223) 15.816 2.181 ( 13.756 7.623 -1.713) 15.820 2.347 ( -1.727 7.831 -6.393) 10.256 2.371 ( -1.312 5.569 6.243) 8.468 2.488 ( -0.459 -7.471 4.872) 8.931 2.573 ( -0.951 -9.239 -1.369) 9.388 2.652 ( -9.915 -3.959 -1.589) 10.793 2.738 ( -9.660 -8.722 -3.548) 13.490 3.353 ( 3.255 8.603 9.355) 13.119 3.398 ( -0.130 6.631 12.728) 14.353 3.492 ( 4.580 -0.593 2.030) 5.045 3.529 ( -0.596 -6.886 6.404) 9.422 3.701 ( 5.118 6.659 -0.192) 8.401 3.774 ( 8.734 1.319 5.694) 10.509 3.782 ( -5.343 0.030 3.463) 6.367 3.939 ( -5.410 -9.446 -1.592) 11.001 4.316 ( 4.555 11.807 -0.542) 12.667 4.358 ( 1.553 5.578 0.193) 5.793 4.421 ( 2.189 1.299 -1.588) 3.000 4.450 ( 2.188 0.229 -1.188) 2.501 4.482 ( -3.151 0.239 -2.569) 4.073 4.503 ( -2.563 -1.565 -0.641) 3.071 4.545 ( 0.892 -7.863 0.313) 7.920 4.575 ( -2.307 -4.566 2.418) 5.659 4.801 ( 5.076 3.126 0.147) 5.963 4.845 ( 2.651 -1.146 -0.368) 2.912 4.877 ( -2.003 1.481 -0.659) 2.577 4.894 ( -3.657 1.062 -0.315) 3.821 5.314 ( 2.074 2.025 1.568) 3.295 5.367 ( -2.610 4.647 -1.523) 5.543 5.371 ( 5.161 -1.153 2.688) 5.932 5.488 ( -6.069 -4.130 0.427) 7.354 5.505 ( 4.405 0.794 -5.018) 6.724 5.548 ( 2.991 -1.817 -4.090) 5.383 5.597 ( -3.784 0.316 -4.333) 5.761 5.621 ( -3.261 0.371 -2.339) 4.030 5.782 ( 4.919 4.231 -5.258) 8.351 5.860 ( -0.048 2.401 -3.717) 4.426 5.986 ( -1.774 -6.822 -4.562) 8.396 6.055 ( -6.087 -8.208 -6.194) 11.950 6.277 ( 6.638 6.166 9.319) 12.997 6.381 ( 2.467 -0.627 8.699) 9.064 6.399 ( -0.928 2.283 8.572) 8.919 6.478 ( -4.022 -1.902 7.182) 8.449 6.638 ( -0.905 -0.425 -2.058) 2.288 6.652 ( -1.641 2.568 -3.015) 4.287 6.706 ( -0.629 -3.400 -3.204) 4.714 6.734 ( -2.768 -3.060 -3.409) 5.352 9.161 ( 5.662 5.881 -1.206) 8.252 9.212 ( 4.283 4.851 -3.870) 7.541 9.314 ( 1.286 -0.915 0.207) 1.592 9.427 ( -6.060 -7.704 -4.542) 10.803 9.768 ( 7.197 10.371 0.121) 12.624 9.929 ( -8.555 9.753 -2.151) 13.150 10.006 ( 5.898 -11.897 -4.902) 14.155 10.161 ( -8.929 -12.886 -4.179) 16.225 10.926 ( 2.050 8.679 3.095) 9.440 10.934 ( 1.757 7.363 2.546) 7.986 11.138 ( -2.928 -7.636 2.858) 8.663 11.145 ( -3.836 -8.311 3.170) 9.687 21.913 ( 0.230 0.527 -1.179) 1.312 21.917 ( -0.036 0.466 -1.398) 1.474 21.934 ( -0.384 -0.906 -1.006) 1.407 21.939 ( -0.740 -1.107 -1.229) 1.812 22.023 ( 1.143 1.578 1.529) 2.477 22.043 ( -0.838 1.616 1.706) 2.495 22.055 ( 1.339 -1.667 1.240) 2.472 22.072 ( -0.325 -1.307 1.461) 1.987 22.144 ( 0.460 0.853 0.303) 1.016 22.153 ( -0.363 0.976 0.092) 1.045 22.159 ( -0.097 -0.502 0.155) 0.534 22.164 ( -0.572 -0.086 0.191) 0.609 22.237 ( 1.016 0.423 -1.068) 1.534 22.238 ( 1.111 0.355 -0.160) 1.178 22.259 ( -0.422 -0.009 -0.360) 0.555 22.270 ( -1.145 -0.889 -0.222) 1.466 23.301 ( 0.255 0.262 0.145) 0.394 23.305 ( 0.089 0.167 0.082) 0.206 23.306 ( 0.118 0.043 0.124) 0.177 23.314 ( -0.410 -0.416 0.048) 0.586 23.361 ( 0.403 0.396 0.084) 0.571 23.366 ( 0.097 0.065 -0.010) 0.117 23.368 ( -0.010 0.020 0.048) 0.053 23.374 ( -0.306 -0.303 -0.013) 0.431 33.569 ( 0.249 0.667 -0.646) 0.962 33.577 ( -0.638 0.986 -0.435) 1.253 33.586 ( 0.700 -1.065 -0.870) 1.543 33.604 ( -1.099 -1.640 -0.630) 2.072 33.732 ( 1.016 1.518 0.852) 2.016 33.741 ( 0.335 1.389 0.783) 1.630 33.757 ( 0.478 -0.435 0.643) 0.912 33.769 ( -0.470 -0.824 0.907) 1.312 42.764 ( 4.644 8.703 6.414) 11.766 42.826 ( -1.633 8.242 5.669) 10.136 42.885 ( 6.223 -1.684 4.505) 7.864 42.975 ( -2.800 -5.618 3.723) 7.298 43.219 ( 12.864 3.942 0.474) 13.463 43.280 ( 5.856 -2.257 0.817) 6.329 43.396 ( -5.189 2.274 -0.416) 5.680 43.459 ( -10.669 -2.834 -1.555) 11.148 43.825 ( 3.450 4.936 -2.104) 6.379 43.889 ( -1.971 1.008 1.262) 2.548 43.979 ( -1.944 -6.069 1.346) 6.513 43.994 ( -3.293 -6.299 1.328) 7.231 44.922 ( 0.241 3.088 -5.884) 6.650 44.959 ( -3.521 4.396 -4.306) 7.090 45.010 ( 1.713 -5.541 -6.794) 8.932 45.066 ( -4.022 -6.307 -4.218) 8.587 ======================= Grid point 114 (21/24) ======================= q-point: ( 0.29 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.817 ( 11.214 11.214 11.214) 19.424 1.817 ( 11.214 11.214 11.214) 19.424 2.212 ( -3.135 -3.135 -3.135) 5.430 2.520 ( 1.651 1.651 1.651) 2.860 2.520 ( 1.651 1.651 1.651) 2.860 2.773 ( -1.504 -1.504 -1.504) 2.604 2.773 ( -1.504 -1.504 -1.504) 2.604 2.861 ( -7.788 -7.788 -7.788) 13.489 3.209 ( 7.938 7.938 7.938) 13.749 3.450 ( 4.601 4.601 4.601) 7.968 3.480 ( 5.520 5.520 5.520) 9.561 3.480 ( 5.520 5.520 5.520) 9.561 3.581 ( 0.962 0.962 0.962) 1.665 3.815 ( -1.407 -1.407 -1.407) 2.437 3.815 ( -1.407 -1.407 -1.407) 2.437 3.938 ( 9.624 9.624 9.624) 16.669 4.255 ( 2.389 2.389 2.389) 4.137 4.287 ( -1.063 -1.063 -1.063) 1.841 4.287 ( -1.063 -1.063 -1.063) 1.841 4.457 ( -1.124 -1.124 -1.124) 1.946 4.502 ( -0.063 -0.063 -0.063) 0.108 4.502 ( -0.063 -0.063 -0.063) 0.108 4.648 ( 1.358 1.358 1.358) 2.351 4.648 ( 1.358 1.358 1.358) 2.351 4.735 ( -1.250 -1.250 -1.250) 2.165 4.883 ( -1.815 -1.815 -1.815) 3.144 4.883 ( -1.815 -1.815 -1.815) 3.144 4.914 ( -2.697 -2.697 -2.697) 4.671 5.252 ( 0.703 0.703 0.703) 1.218 5.252 ( 0.703 0.703 0.703) 1.218 5.477 ( -0.522 -0.522 -0.522) 0.905 5.477 ( -0.522 -0.522 -0.522) 0.905 5.480 ( 3.869 3.869 3.869) 6.701 5.560 ( -2.396 -2.396 -2.396) 4.150 5.560 ( -2.396 -2.396 -2.396) 4.150 5.682 ( -2.544 -2.544 -2.544) 4.407 5.682 ( -2.544 -2.544 -2.544) 4.407 5.825 ( 0.442 0.442 0.442) 0.765 6.083 ( -4.639 -4.639 -4.639) 8.035 6.083 ( -4.639 -4.639 -4.639) 8.035 6.203 ( 6.177 6.177 6.177) 10.698 6.392 ( 4.316 4.316 4.316) 7.475 6.392 ( 4.316 4.316 4.316) 7.475 6.597 ( 0.466 0.466 0.466) 0.807 6.691 ( -3.031 -3.031 -3.031) 5.250 6.691 ( -3.031 -3.031 -3.031) 5.250 6.711 ( -3.146 -3.146 -3.146) 5.450 6.766 ( -0.907 -0.907 -0.907) 1.572 9.043 ( 2.184 2.184 2.184) 3.784 9.043 ( 2.184 2.184 2.184) 3.784 9.308 ( 3.263 3.263 3.263) 5.652 9.308 ( 3.263 3.263 3.263) 5.652 9.769 ( 1.620 1.620 1.620) 2.807 9.969 ( -4.314 -4.314 -4.314) 7.471 9.969 ( -4.314 -4.314 -4.314) 7.471 10.446 ( -10.599 -10.599 -10.599) 18.358 10.822 ( 3.062 3.062 3.062) 5.304 10.822 ( 3.062 3.062 3.062) 5.304 11.293 ( -2.595 -2.595 -2.595) 4.495 11.341 ( -3.520 -3.520 -3.520) 6.097 21.900 ( -0.569 -0.569 -0.569) 0.985 21.900 ( -0.569 -0.569 -0.569) 0.985 21.952 ( -1.001 -1.001 -1.001) 1.734 21.952 ( -1.001 -1.001 -1.001) 1.734 22.007 ( 0.922 0.922 0.922) 1.596 22.055 ( 0.884 0.884 0.884) 1.530 22.055 ( 0.884 0.884 0.884) 1.530 22.088 ( 0.671 0.671 0.671) 1.162 22.133 ( 0.664 0.664 0.664) 1.150 22.133 ( 0.664 0.664 0.664) 1.150 22.179 ( 0.743 0.743 0.743) 1.287 22.182 ( -0.385 -0.385 -0.385) 0.667 22.182 ( -0.385 -0.385 -0.385) 0.667 22.244 ( -0.032 -0.032 -0.032) 0.055 22.244 ( -0.032 -0.032 -0.032) 0.055 22.300 ( -0.820 -0.820 -0.820) 1.420 23.299 ( 0.141 0.141 0.141) 0.243 23.301 ( 0.188 0.188 0.188) 0.326 23.301 ( 0.188 0.188 0.188) 0.326 23.327 ( -0.328 -0.328 -0.328) 0.569 23.351 ( 0.357 0.357 0.357) 0.618 23.365 ( 0.066 0.066 0.066) 0.114 23.365 ( 0.066 0.066 0.066) 0.114 23.381 ( -0.143 -0.143 -0.143) 0.248 33.560 ( -0.116 -0.116 -0.116) 0.201 33.574 ( -0.361 -0.361 -0.361) 0.625 33.574 ( -0.361 -0.361 -0.361) 0.625 33.642 ( -1.422 -1.422 -1.422) 2.463 33.709 ( 1.461 1.461 1.461) 2.530 33.709 ( 1.461 1.461 1.461) 2.530 33.755 ( 0.344 0.344 0.344) 0.595 33.792 ( 0.133 0.133 0.133) 0.230 42.697 ( 7.467 7.467 7.467) 12.934 42.697 ( 7.467 7.467 7.467) 12.934 42.888 ( 4.835 4.835 4.835) 8.375 42.888 ( 4.835 4.835 4.835) 8.375 43.182 ( 0.483 0.483 0.483) 0.837 43.182 ( 0.483 0.483 0.483) 0.837 43.531 ( 5.533 5.533 5.533) 9.583 43.628 ( -5.905 -5.905 -5.905) 10.228 43.628 ( -5.905 -5.905 -5.905) 10.228 43.948 ( -0.361 -0.361 -0.361) 0.625 44.114 ( -1.815 -1.815 -1.815) 3.144 44.114 ( -1.815 -1.815 -1.815) 3.144 44.894 ( -3.513 -3.513 -3.513) 6.084 44.938 ( -3.481 -3.481 -3.481) 6.029 44.938 ( -3.481 -3.481 -3.481) 6.029 45.184 ( -4.846 -4.846 -4.846) 8.394 ======================= Grid point 115 (22/24) ======================= q-point: ( 0.43 0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.989 ( 6.374 5.342 5.155) 9.784 2.009 ( 5.537 7.056 5.267) 10.401 2.236 ( 6.718 -1.967 -0.181) 7.002 2.401 ( -7.835 6.921 10.168) 14.583 2.587 ( -0.197 0.016 -4.889) 4.893 2.655 ( -8.103 -3.827 -8.018) 12.025 2.758 ( 1.177 -7.677 -1.321) 7.878 2.788 ( -0.744 -3.146 -3.258) 4.590 3.336 ( 6.613 1.879 3.182) 7.575 3.453 ( -4.641 0.816 1.376) 4.909 3.512 ( 1.986 7.808 8.665) 11.832 3.560 ( -0.671 14.632 12.015) 18.945 3.702 ( 4.453 -3.998 -3.406) 6.886 3.822 ( 4.256 -0.429 6.870) 8.093 3.879 ( 7.852 7.755 -1.433) 11.128 4.085 ( -3.318 8.900 4.249) 10.405 4.217 ( 6.383 1.291 6.127) 8.941 4.287 ( -1.102 -0.513 0.039) 1.217 4.353 ( 3.537 -0.006 1.080) 3.698 4.418 ( -1.550 -1.896 0.600) 2.521 4.456 ( -1.099 0.256 -2.532) 2.773 4.497 ( -4.048 -1.662 -0.187) 4.380 4.637 ( -1.147 3.331 -1.814) 3.962 4.672 ( -3.244 -2.639 -0.527) 4.215 4.731 ( 3.345 1.892 1.203) 4.027 4.794 ( -3.929 3.311 1.268) 5.292 4.860 ( 0.130 -2.931 -1.065) 3.121 4.888 ( -1.707 -3.313 -0.729) 3.798 5.283 ( 2.706 0.662 0.370) 2.810 5.303 ( 1.564 -0.976 0.380) 1.883 5.426 ( -0.115 2.032 -0.202) 2.045 5.461 ( -2.454 2.040 1.087) 3.371 5.494 ( -1.366 -0.483 -5.557) 5.743 5.517 ( 0.025 -4.901 -1.737) 5.199 5.590 ( -0.307 -1.493 0.116) 1.529 5.624 ( -2.800 -4.242 1.739) 5.372 5.677 ( 4.362 -1.748 -5.505) 7.238 5.789 ( -5.210 -1.299 -0.764) 5.424 6.018 ( 0.495 -5.245 -8.494) 9.996 6.051 ( -1.470 -7.413 -6.371) 9.885 6.318 ( 5.983 9.438 8.390) 13.974 6.408 ( -1.977 7.101 7.964) 10.852 6.480 ( 3.220 1.192 1.098) 3.605 6.557 ( -4.181 -2.564 0.451) 4.926 6.647 ( 0.366 0.704 -3.842) 3.923 6.661 ( 0.478 -1.043 1.196) 1.657 6.693 ( -0.099 -3.477 -3.324) 4.811 6.735 ( -2.608 -1.826 -1.156) 3.387 9.078 ( 1.468 2.107 2.943) 3.906 9.084 ( 1.100 2.707 1.729) 3.395 9.359 ( 4.329 -2.006 -3.188) 5.738 9.398 ( 2.143 -4.174 -3.812) 6.046 9.743 ( -2.025 4.641 2.537) 5.664 9.795 ( -7.702 -2.081 3.319) 8.641 10.051 ( 7.834 -6.939 -9.351) 14.034 10.232 ( -10.964 -8.319 -9.567) 16.762 10.894 ( 3.905 4.509 6.492) 8.816 10.906 ( 3.067 3.702 5.008) 6.942 11.239 ( -1.948 -1.215 -2.320) 3.264 11.260 ( -3.946 -1.615 -2.613) 5.001 21.896 ( 0.061 -0.664 -0.636) 0.922 21.896 ( 0.054 -0.788 -0.627) 1.009 21.932 ( -0.622 -1.109 -1.176) 1.732 21.935 ( -0.786 -1.216 -1.372) 1.994 22.027 ( 1.247 1.558 1.674) 2.605 22.050 ( -0.976 1.569 1.989) 2.715 22.081 ( 1.354 1.361 0.614) 2.015 22.097 ( -0.124 1.175 0.593) 1.322 22.145 ( 0.674 0.405 0.415) 0.889 22.149 ( 0.763 -0.360 0.597) 1.034 22.166 ( -0.399 0.199 0.060) 0.450 22.175 ( -0.715 -0.751 -0.023) 1.037 22.205 ( 1.273 0.184 -0.382) 1.342 22.226 ( -1.009 0.375 -0.016) 1.077 22.258 ( 0.790 -0.713 -0.570) 1.208 22.278 ( -1.280 -0.792 -0.734) 1.674 23.300 ( 0.082 0.240 0.241) 0.350 23.302 ( -0.035 0.268 0.274) 0.385 23.310 ( 0.490 -0.024 -0.028) 0.492 23.319 ( -0.474 -0.167 -0.169) 0.531 23.357 ( 0.326 0.295 0.293) 0.529 23.362 ( -0.222 0.219 0.216) 0.379 23.371 ( 0.336 -0.108 -0.106) 0.368 23.377 ( -0.283 -0.141 -0.140) 0.345 33.558 ( 0.009 -0.186 -0.076) 0.202 33.563 ( -0.476 -0.340 -0.095) 0.593 33.585 ( 1.108 -0.853 -1.147) 1.808 33.612 ( -1.616 -1.232 -1.398) 2.467 33.729 ( 0.791 1.433 1.578) 2.273 33.734 ( 0.475 1.280 1.508) 2.034 33.767 ( 0.986 0.509 0.336) 1.160 33.786 ( -0.785 0.395 0.311) 0.932 42.772 ( 4.050 8.227 10.287) 13.781 42.835 ( -1.401 7.547 8.894) 11.748 42.920 ( 8.090 4.104 4.736) 10.233 43.054 ( -2.006 3.343 0.934) 4.009 43.132 ( 7.361 5.633 2.497) 9.600 43.263 ( 0.831 2.201 -0.275) 2.368 43.446 ( -5.445 -0.466 -1.547) 5.680 43.491 ( -6.783 -6.534 -0.283) 9.422 43.745 ( 9.802 -0.800 -1.153) 9.902 43.903 ( -5.668 0.597 1.294) 5.844 44.065 ( -1.104 -1.029 -2.587) 2.995 44.080 ( -1.957 -1.425 -2.129) 3.224 44.839 ( -0.961 -4.163 -3.722) 5.667 44.862 ( -3.043 -5.604 -2.721) 6.933 44.971 ( 4.345 -5.620 -7.587) 10.394 45.075 ( -6.155 -5.889 -6.502) 10.717 ======================= Grid point 122 (23/24) ======================= q-point: ( 0.43 0.43 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 172 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.086 ( 5.436 4.753 -0.877) 7.274 2.154 ( 8.083 1.642 -2.016) 8.491 2.203 ( -2.275 5.132 -6.766) 8.791 2.394 ( -12.813 -9.244 -7.659) 17.558 2.575 ( 5.887 1.410 7.563) 9.688 2.608 ( 4.638 -0.307 6.000) 7.590 2.713 ( -4.291 0.232 5.728) 7.161 2.736 ( -3.302 -2.126 3.186) 5.057 3.407 ( 5.375 5.367 -2.718) 8.068 3.475 ( 1.224 0.319 -3.926) 4.125 3.574 ( -3.020 -1.473 0.445) 3.390 3.595 ( -3.928 -4.325 -1.637) 6.067 3.812 ( 8.486 8.387 14.569) 18.831 3.864 ( 1.721 8.147 11.148) 13.915 3.986 ( 7.134 -0.747 12.763) 14.641 4.080 ( -3.478 -6.391 14.952) 16.628 4.305 ( 3.851 9.040 -0.104) 9.827 4.354 ( 5.387 4.335 -1.196) 7.017 4.395 ( 1.946 -0.879 -0.867) 2.305 4.415 ( -0.649 5.021 -1.558) 5.297 4.445 ( 0.505 -1.380 -0.969) 1.760 4.476 ( -3.439 0.628 -2.083) 4.069 4.555 ( -2.615 -8.417 0.665) 8.839 4.603 ( -5.393 -6.999 -0.085) 8.836 4.774 ( 3.135 4.057 -4.394) 6.752 4.840 ( 2.470 -0.980 -2.779) 3.845 4.849 ( -3.037 2.390 -2.105) 4.401 4.875 ( 0.335 0.491 -0.376) 0.704 5.316 ( 1.722 3.372 -0.334) 3.801 5.326 ( 0.618 2.877 -0.771) 3.042 5.413 ( 0.766 -3.196 -4.188) 5.324 5.420 ( -0.421 -5.151 -1.366) 5.346 5.462 ( 0.433 -0.029 -0.150) 0.459 5.509 ( -0.566 -1.623 -2.139) 2.744 5.546 ( -4.812 -1.033 0.449) 4.942 5.573 ( -3.601 -1.535 -1.722) 4.277 5.693 ( 5.160 5.327 -4.053) 8.451 5.794 ( -1.798 0.713 -3.338) 3.858 5.880 ( -3.166 -6.248 -5.428) 8.861 5.931 ( -5.460 -5.839 -6.996) 10.623 6.457 ( 5.923 4.158 6.803) 9.932 6.490 ( 1.177 1.016 -0.840) 1.768 6.513 ( 0.365 1.273 -0.368) 1.374 6.541 ( -2.664 0.426 1.510) 3.092 6.615 ( 2.313 0.118 4.209) 4.804 6.643 ( -0.536 -0.777 -1.358) 1.654 6.675 ( -0.314 0.662 1.880) 2.018 6.707 ( -2.393 -2.438 4.124) 5.355 9.138 ( 3.462 3.562 -0.912) 5.050 9.150 ( 3.539 3.393 -2.241) 5.391 9.286 ( -2.880 -3.118 -3.031) 5.216 9.319 ( -4.695 -4.906 -6.246) 9.226 9.786 ( 3.254 3.668 1.899) 5.258 9.879 ( -3.714 5.119 -2.744) 6.894 9.906 ( 3.402 -5.099 -4.865) 7.825 10.052 ( -9.054 -9.724 -6.668) 14.866 11.011 ( 4.963 6.006 5.294) 9.419 11.012 ( 4.881 5.889 5.219) 9.260 11.182 ( -3.034 -3.927 1.347) 5.142 11.192 ( -3.887 -4.695 1.292) 6.231 21.891 ( 0.122 0.191 -0.940) 0.967 21.892 ( 0.093 0.182 -1.061) 1.081 21.911 ( -0.828 -0.911 -1.276) 1.773 21.912 ( -0.902 -0.987 -1.439) 1.965 22.060 ( 1.627 1.744 2.212) 3.253 22.082 ( -0.218 1.351 2.226) 2.613 22.088 ( 1.316 -0.538 2.075) 2.515 22.105 ( -0.060 -0.475 1.876) 1.936 22.152 ( 0.278 0.492 0.464) 0.731 22.155 ( 0.007 0.709 0.171) 0.729 22.163 ( -0.157 -0.427 0.184) 0.491 22.167 ( -0.542 -0.193 0.013) 0.576 22.215 ( 1.117 0.795 -1.246) 1.853 22.230 ( 0.252 -0.287 -0.744) 0.837 22.244 ( -0.584 -0.225 -1.254) 1.401 22.258 ( -1.306 -1.215 -1.102) 2.097 23.305 ( 0.204 0.206 0.230) 0.370 23.307 ( 0.130 0.141 0.133) 0.234 23.309 ( 0.090 0.080 0.113) 0.165 23.314 ( -0.305 -0.306 -0.011) 0.433 23.363 ( 0.292 0.291 0.164) 0.444 23.367 ( 0.081 0.075 0.046) 0.119 23.369 ( 0.010 0.016 0.004) 0.019 23.373 ( -0.258 -0.257 -0.079) 0.372 33.558 ( 0.186 0.258 -0.368) 0.486 33.566 ( -0.293 0.352 -0.646) 0.792 33.570 ( 0.217 -0.439 -0.794) 0.933 33.587 ( -1.212 -1.302 -1.072) 2.077 33.754 ( 0.963 1.042 1.296) 1.921 33.760 ( 0.772 0.991 1.025) 1.621 33.771 ( 0.340 0.140 0.723) 0.811 33.784 ( -0.533 -0.597 0.593) 0.996 42.920 ( 4.591 6.723 9.208) 12.291 42.962 ( 2.355 3.946 7.893) 9.134 42.993 ( 3.777 3.339 6.503) 8.228 43.062 ( -0.852 -2.875 4.922) 5.763 43.230 ( 8.121 4.612 0.705) 9.366 43.287 ( 2.967 0.472 -0.561) 3.056 43.379 ( -4.302 -3.259 -1.464) 5.592 43.414 ( -7.590 -3.474 -3.218) 8.946 43.811 ( 7.073 7.235 1.409) 10.216 43.927 ( -1.117 0.078 2.608) 2.838 43.991 ( -2.967 -4.556 0.556) 5.465 44.024 ( -3.316 -3.897 0.764) 5.174 44.797 ( -0.036 0.596 -6.302) 6.331 44.845 ( -4.377 2.740 -7.120) 8.795 44.861 ( 1.977 -4.837 -8.037) 9.586 44.949 ( -6.285 -6.816 -7.626) 12.005 ======================= Grid point 171 (24/24) ======================= q-point: ( 0.43 0.43 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 7.40e-04 7.40e-04 7.40e-04 7.40e-04 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 1.84e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.113 ( 0.291 0.291 0.291) 0.504 2.113 ( 0.291 0.291 0.291) 0.504 2.118 ( -0.477 -0.477 -0.477) 0.827 2.231 ( -8.027 -8.027 -8.027) 13.903 2.719 ( 5.319 5.319 5.319) 9.213 2.719 ( 5.319 5.319 5.319) 9.213 2.792 ( 1.237 1.237 1.237) 2.142 2.792 ( 1.237 1.237 1.237) 2.142 3.382 ( 1.395 1.395 1.395) 2.415 3.419 ( -1.121 -1.121 -1.121) 1.941 3.496 ( -5.379 -5.379 -5.379) 9.316 3.496 ( -5.379 -5.379 -5.379) 9.316 4.113 ( 11.352 11.352 11.352) 19.662 4.113 ( 11.352 11.352 11.352) 19.662 4.211 ( 8.316 8.316 8.316) 14.404 4.300 ( 2.734 2.734 2.734) 4.735 4.331 ( 3.209 3.209 3.209) 5.558 4.331 ( 3.209 3.209 3.209) 5.558 4.397 ( 1.339 1.339 1.339) 2.320 4.423 ( -0.089 -0.089 -0.089) 0.154 4.430 ( -0.558 -0.558 -0.558) 0.967 4.430 ( -0.558 -0.558 -0.558) 0.967 4.554 ( -5.252 -5.252 -5.252) 9.097 4.554 ( -5.252 -5.252 -5.252) 9.097 4.673 ( 0.517 0.517 0.517) 0.895 4.745 ( -3.096 -3.096 -3.096) 5.362 4.822 ( -4.033 -4.033 -4.033) 6.985 4.822 ( -4.033 -4.033 -4.033) 6.985 5.342 ( 1.899 1.899 1.899) 3.290 5.342 ( 1.899 1.899 1.899) 3.290 5.367 ( -0.843 -0.843 -0.843) 1.461 5.367 ( -0.843 -0.843 -0.843) 1.461 5.483 ( 0.018 0.018 0.018) 0.031 5.483 ( 0.018 0.018 0.018) 0.031 5.534 ( -2.556 -2.556 -2.556) 4.427 5.534 ( -2.556 -2.556 -2.556) 4.427 5.672 ( 3.113 3.113 3.113) 5.392 5.749 ( -1.642 -1.642 -1.642) 2.844 5.798 ( -4.481 -4.481 -4.481) 7.760 5.798 ( -4.481 -4.481 -4.481) 7.760 6.471 ( -1.092 -1.092 -1.092) 1.891 6.471 ( -1.092 -1.092 -1.092) 1.891 6.471 ( -0.881 -0.881 -0.881) 1.527 6.508 ( -2.984 -2.984 -2.984) 5.168 6.703 ( 4.623 4.623 4.623) 8.007 6.728 ( 3.252 3.252 3.252) 5.633 6.728 ( 3.252 3.252 3.252) 5.633 6.768 ( 0.667 0.667 0.667) 1.155 9.138 ( 0.970 0.970 0.970) 1.680 9.138 ( 0.970 0.970 0.970) 1.680 9.214 ( -3.916 -3.916 -3.916) 6.783 9.214 ( -3.916 -3.916 -3.916) 6.783 9.837 ( 0.650 0.650 0.650) 1.126 9.842 ( 0.125 0.125 0.125) 0.217 9.842 ( 0.125 0.125 0.125) 0.217 9.931 ( -5.766 -5.766 -5.766) 9.986 11.106 ( 4.013 4.013 4.013) 6.951 11.106 ( 4.013 4.013 4.013) 6.951 11.182 ( -1.149 -1.149 -1.149) 1.990 11.188 ( -1.558 -1.558 -1.558) 2.698 21.881 ( -0.140 -0.140 -0.140) 0.242 21.881 ( -0.140 -0.140 -0.140) 0.242 21.890 ( -0.782 -0.782 -0.782) 1.355 21.890 ( -0.782 -0.782 -0.782) 1.355 22.102 ( 2.057 2.057 2.057) 3.563 22.121 ( 1.224 1.224 1.224) 2.120 22.121 ( 1.224 1.224 1.224) 2.120 22.132 ( 0.702 0.702 0.702) 1.216 22.159 ( 0.248 0.248 0.248) 0.430 22.159 ( 0.248 0.248 0.248) 0.430 22.164 ( -0.151 -0.151 -0.151) 0.261 22.164 ( -0.151 -0.151 -0.151) 0.261 22.199 ( -0.053 -0.053 -0.053) 0.091 22.216 ( -0.925 -0.925 -0.925) 1.602 22.216 ( -0.925 -0.925 -0.925) 1.602 22.231 ( -1.556 -1.556 -1.556) 2.695 23.309 ( 0.156 0.156 0.156) 0.270 23.310 ( 0.086 0.086 0.086) 0.150 23.310 ( 0.086 0.086 0.086) 0.150 23.313 ( -0.133 -0.133 -0.133) 0.230 23.366 ( 0.162 0.162 0.162) 0.280 23.368 ( 0.027 0.027 0.027) 0.046 23.368 ( 0.027 0.027 0.027) 0.046 23.371 ( -0.154 -0.154 -0.154) 0.267 33.556 ( -0.017 -0.017 -0.017) 0.030 33.558 ( -0.167 -0.167 -0.167) 0.290 33.558 ( -0.167 -0.167 -0.167) 0.290 33.568 ( -0.832 -0.832 -0.832) 1.441 33.776 ( 0.687 0.687 0.687) 1.190 33.776 ( 0.687 0.687 0.687) 1.190 33.781 ( 0.324 0.324 0.324) 0.561 33.788 ( -0.177 -0.177 -0.177) 0.306 43.078 ( 5.356 5.356 5.356) 9.278 43.078 ( 5.356 5.356 5.356) 9.278 43.123 ( 2.717 2.717 2.717) 4.706 43.123 ( 2.717 2.717 2.717) 4.706 43.261 ( 1.029 1.029 1.029) 1.783 43.261 ( 1.029 1.029 1.029) 1.783 43.335 ( -3.999 -3.999 -3.999) 6.926 43.335 ( -3.999 -3.999 -3.999) 6.926 43.886 ( 5.852 5.852 5.852) 10.136 43.972 ( 0.707 0.707 0.707) 1.225 44.000 ( -1.270 -1.270 -1.270) 2.200 44.000 ( -1.270 -1.270 -1.270) 2.200 44.724 ( -1.941 -1.941 -1.941) 3.363 44.738 ( -2.780 -2.780 -2.780) 4.815 44.738 ( -2.780 -2.780 -2.780) 4.815 44.806 ( -6.647 -6.647 -6.647) 11.513 =================== 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 3/37044 10.0 836.846 836.846 836.846 0.000 0.000 0.000 3/37044 20.0 114.955 114.955 114.955 0.000 0.000 0.000 3/37044 30.0 38.551 38.551 38.551 0.000 0.000 0.000 3/37044 40.0 19.545 19.545 19.545 0.000 0.000 0.000 3/37044 50.0 12.337 12.337 12.337 0.000 0.000 0.000 3/37044 60.0 8.838 8.838 8.838 0.000 0.000 0.000 3/37044 70.0 6.842 6.842 6.842 0.000 0.000 0.000 3/37044 80.0 5.572 5.572 5.572 0.000 0.000 0.000 3/37044 90.0 4.698 4.698 4.698 0.000 0.000 0.000 3/37044 100.0 4.063 4.063 4.063 0.000 0.000 0.000 3/37044 110.0 3.582 3.582 3.582 0.000 0.000 0.000 3/37044 120.0 3.205 3.205 3.205 0.000 0.000 0.000 3/37044 130.0 2.901 2.901 2.901 0.000 0.000 0.000 3/37044 140.0 2.652 2.652 2.652 0.000 0.000 0.000 3/37044 150.0 2.444 2.444 2.444 0.000 0.000 0.000 3/37044 160.0 2.267 2.267 2.267 0.000 0.000 0.000 3/37044 170.0 2.115 2.115 2.115 0.000 0.000 0.000 3/37044 180.0 1.983 1.983 1.983 0.000 0.000 0.000 3/37044 190.0 1.867 1.867 1.867 0.000 0.000 0.000 3/37044 200.0 1.765 1.765 1.765 0.000 0.000 0.000 3/37044 210.0 1.674 1.674 1.674 0.000 0.000 0.000 3/37044 220.0 1.592 1.592 1.592 0.000 0.000 0.000 3/37044 230.0 1.518 1.518 1.518 0.000 0.000 0.000 3/37044 240.0 1.451 1.451 1.451 0.000 0.000 0.000 3/37044 250.0 1.391 1.391 1.391 0.000 0.000 0.000 3/37044 260.0 1.335 1.335 1.335 0.000 0.000 0.000 3/37044 270.0 1.284 1.284 1.284 0.000 0.000 0.000 3/37044 280.0 1.237 1.237 1.237 0.000 0.000 0.000 3/37044 290.0 1.194 1.194 1.194 0.000 0.000 0.000 3/37044 300.0 1.154 1.154 1.154 0.000 0.000 0.000 3/37044 310.0 1.117 1.117 1.117 0.000 0.000 0.000 3/37044 320.0 1.082 1.082 1.082 0.000 0.000 0.000 3/37044 330.0 1.050 1.050 1.050 0.000 0.000 0.000 3/37044 340.0 1.020 1.020 1.020 0.000 0.000 0.000 3/37044 350.0 0.991 0.991 0.991 0.000 0.000 0.000 3/37044 360.0 0.965 0.965 0.965 0.000 0.000 0.000 3/37044 370.0 0.940 0.940 0.940 0.000 0.000 0.000 3/37044 380.0 0.916 0.916 0.916 0.000 0.000 0.000 3/37044 390.0 0.894 0.894 0.894 0.000 0.000 0.000 3/37044 400.0 0.873 0.873 0.873 0.000 0.000 0.000 3/37044 410.0 0.853 0.853 0.853 0.000 0.000 0.000 3/37044 420.0 0.834 0.834 0.834 0.000 0.000 0.000 3/37044 430.0 0.817 0.817 0.817 0.000 0.000 0.000 3/37044 440.0 0.799 0.799 0.799 0.000 0.000 0.000 3/37044 450.0 0.783 0.783 0.783 0.000 0.000 0.000 3/37044 460.0 0.768 0.768 0.768 0.000 0.000 0.000 3/37044 470.0 0.753 0.753 0.753 0.000 0.000 0.000 3/37044 480.0 0.739 0.739 0.739 0.000 0.000 0.000 3/37044 490.0 0.725 0.725 0.725 0.000 0.000 0.000 3/37044 500.0 0.712 0.712 0.712 0.000 0.000 0.000 3/37044 510.0 0.699 0.699 0.699 0.000 0.000 0.000 3/37044 520.0 0.687 0.687 0.687 0.000 0.000 0.000 3/37044 530.0 0.676 0.676 0.676 0.000 0.000 0.000 3/37044 540.0 0.665 0.665 0.665 0.000 0.000 0.000 3/37044 550.0 0.654 0.654 0.654 0.000 0.000 0.000 3/37044 560.0 0.644 0.644 0.644 0.000 0.000 0.000 3/37044 570.0 0.634 0.634 0.634 0.000 0.000 0.000 3/37044 580.0 0.624 0.624 0.624 0.000 0.000 0.000 3/37044 590.0 0.615 0.615 0.615 0.000 0.000 0.000 3/37044 600.0 0.606 0.606 0.606 0.000 0.000 0.000 3/37044 610.0 0.597 0.597 0.597 0.000 0.000 0.000 3/37044 620.0 0.588 0.588 0.588 0.000 0.000 0.000 3/37044 630.0 0.580 0.580 0.580 0.000 0.000 0.000 3/37044 640.0 0.572 0.572 0.572 0.000 0.000 0.000 3/37044 650.0 0.564 0.564 0.564 0.000 0.000 0.000 3/37044 660.0 0.557 0.557 0.557 0.000 0.000 0.000 3/37044 670.0 0.549 0.549 0.549 0.000 0.000 0.000 3/37044 680.0 0.542 0.542 0.542 0.000 0.000 0.000 3/37044 690.0 0.535 0.535 0.535 0.000 0.000 0.000 3/37044 700.0 0.529 0.529 0.529 0.000 0.000 0.000 3/37044 710.0 0.522 0.522 0.522 0.000 0.000 0.000 3/37044 720.0 0.516 0.516 0.516 0.000 0.000 0.000 3/37044 730.0 0.509 0.509 0.509 0.000 0.000 0.000 3/37044 740.0 0.503 0.503 0.503 0.000 0.000 0.000 3/37044 750.0 0.497 0.497 0.497 0.000 0.000 0.000 3/37044 760.0 0.491 0.491 0.491 0.000 0.000 0.000 3/37044 770.0 0.486 0.486 0.486 0.000 0.000 0.000 3/37044 780.0 0.480 0.480 0.480 0.000 0.000 0.000 3/37044 790.0 0.475 0.475 0.475 0.000 0.000 0.000 3/37044 800.0 0.470 0.470 0.470 0.000 0.000 0.000 3/37044 810.0 0.464 0.464 0.464 0.000 0.000 0.000 3/37044 820.0 0.459 0.459 0.459 0.000 0.000 0.000 3/37044 830.0 0.454 0.454 0.454 0.000 0.000 0.000 3/37044 840.0 0.450 0.450 0.450 0.000 0.000 0.000 3/37044 850.0 0.445 0.445 0.445 0.000 0.000 0.000 3/37044 860.0 0.440 0.440 0.440 0.000 0.000 0.000 3/37044 870.0 0.436 0.436 0.436 0.000 0.000 0.000 3/37044 880.0 0.431 0.431 0.431 0.000 0.000 0.000 3/37044 890.0 0.427 0.427 0.427 0.000 0.000 0.000 3/37044 900.0 0.423 0.423 0.423 0.000 0.000 0.000 3/37044 910.0 0.418 0.418 0.418 0.000 0.000 0.000 3/37044 920.0 0.414 0.414 0.414 0.000 0.000 0.000 3/37044 930.0 0.410 0.410 0.410 0.000 0.000 0.000 3/37044 940.0 0.406 0.406 0.406 0.000 0.000 0.000 3/37044 950.0 0.403 0.403 0.403 0.000 0.000 0.000 3/37044 960.0 0.399 0.399 0.399 0.000 0.000 0.000 3/37044 970.0 0.395 0.395 0.395 0.000 0.000 0.000 3/37044 980.0 0.391 0.391 0.391 0.000 0.000 0.000 3/37044 990.0 0.388 0.388 0.388 0.000 0.000 0.000 3/37044 1000.0 0.384 0.384 0.384 0.000 0.000 0.000 3/37044 Thermal conductivity related properties were written into "kappa-m777.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 02:23:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|