----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 04:50:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) Number of symmetry operations in supercell: 192 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.211955580000000 4.211955580000000 b 4.211955580000000 0.000000000000000 4.211955580000000 c 4.211955580000000 4.211955580000000 0.000000000000000 Atomic positions (fractional): *1 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 2 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 *3 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 *4 Ga 0.00000000000000 0.00000000000000 0.00000000000000 69.723 *5 F 0.22738937875069 0.77261062124931 0.77261062124931 18.998 6 F 0.22738937875069 0.22738937875069 0.77261062124931 18.998 7 F 0.77261062124931 0.77261062124931 0.22738937875069 18.998 8 F 0.22738937875069 0.77261062124931 0.22738937875069 18.998 9 F 0.77261062124931 0.22738937875069 0.77261062124931 18.998 10 F 0.77261062124931 0.22738937875069 0.22738937875069 18.998 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.423911159999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.423911159999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.423911159999999 Atomic positions (fractional): *1 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 1 2 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 2 3 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 1 4 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 2 5 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 1 6 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 2 7 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 1 8 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 2 *9 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 3 10 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 3 11 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 3 12 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 3 *13 Ga 0.00000000000000 0.00000000000000 0.00000000000000 69.723 > 4 14 Ga 0.00000000000000 0.50000000000000 0.50000000000000 69.723 > 4 15 Ga 0.50000000000000 0.00000000000000 0.50000000000000 69.723 > 4 16 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 > 4 *17 F 0.77261062124931 0.00000000000000 0.00000000000000 18.998 > 5 18 F 0.50000000000000 0.00000000000000 0.72738937875069 18.998 > 6 19 F 0.00000000000000 0.00000000000000 0.77261062124931 18.998 > 7 20 F 0.50000000000000 0.72738937875069 0.00000000000000 18.998 > 8 21 F 0.50000000000000 0.27261062124931 0.00000000000000 18.998 > 9 22 F 0.22738937875069 0.00000000000000 0.00000000000000 18.998 > 10 23 F 0.77261062124931 0.50000000000000 0.50000000000000 18.998 > 5 24 F 0.50000000000000 0.50000000000000 0.22738937875069 18.998 > 6 25 F 0.00000000000000 0.50000000000000 0.27261062124931 18.998 > 7 26 F 0.50000000000000 0.22738937875069 0.50000000000000 18.998 > 8 27 F 0.50000000000000 0.77261062124931 0.50000000000000 18.998 > 9 28 F 0.22738937875069 0.50000000000000 0.50000000000000 18.998 > 10 29 F 0.27261062124931 0.00000000000000 0.50000000000000 18.998 > 5 30 F 0.00000000000000 0.00000000000000 0.22738937875069 18.998 > 6 31 F 0.50000000000000 0.00000000000000 0.27261062124931 18.998 > 7 32 F 0.00000000000000 0.72738937875069 0.50000000000000 18.998 > 8 33 F 0.00000000000000 0.27261062124931 0.50000000000000 18.998 > 9 34 F 0.72738937875069 0.00000000000000 0.50000000000000 18.998 > 10 35 F 0.27261062124931 0.50000000000000 0.00000000000000 18.998 > 5 36 F 0.00000000000000 0.50000000000000 0.72738937875069 18.998 > 6 37 F 0.50000000000000 0.50000000000000 0.77261062124931 18.998 > 7 38 F 0.00000000000000 0.22738937875069 0.00000000000000 18.998 > 8 39 F 0.00000000000000 0.77261062124931 0.00000000000000 18.998 > 9 40 F 0.72738937875069 0.50000000000000 0.00000000000000 18.998 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.423911159999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.423911159999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.423911159999999 Atomic positions (fractional): *1 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 1 2 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 2 3 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 1 4 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 2 5 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 1 6 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 2 7 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 1 8 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 2 *9 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 3 10 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 3 11 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 3 12 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 3 *13 Ga 0.00000000000000 0.00000000000000 0.00000000000000 69.723 > 4 14 Ga 0.00000000000000 0.50000000000000 0.50000000000000 69.723 > 4 15 Ga 0.50000000000000 0.00000000000000 0.50000000000000 69.723 > 4 16 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 > 4 *17 F 0.77261062124931 0.00000000000000 0.00000000000000 18.998 > 5 18 F 0.50000000000000 0.00000000000000 0.72738937875069 18.998 > 6 19 F 0.00000000000000 0.00000000000000 0.77261062124931 18.998 > 7 20 F 0.50000000000000 0.72738937875069 0.00000000000000 18.998 > 8 21 F 0.50000000000000 0.27261062124931 0.00000000000000 18.998 > 9 22 F 0.22738937875069 0.00000000000000 0.00000000000000 18.998 > 10 23 F 0.77261062124931 0.50000000000000 0.50000000000000 18.998 > 5 24 F 0.50000000000000 0.50000000000000 0.22738937875069 18.998 > 6 25 F 0.00000000000000 0.50000000000000 0.27261062124931 18.998 > 7 26 F 0.50000000000000 0.22738937875069 0.50000000000000 18.998 > 8 27 F 0.50000000000000 0.77261062124931 0.50000000000000 18.998 > 9 28 F 0.22738937875069 0.50000000000000 0.50000000000000 18.998 > 10 29 F 0.27261062124931 0.00000000000000 0.50000000000000 18.998 > 5 30 F 0.00000000000000 0.00000000000000 0.22738937875069 18.998 > 6 31 F 0.50000000000000 0.00000000000000 0.27261062124931 18.998 > 7 32 F 0.00000000000000 0.72738937875069 0.50000000000000 18.998 > 8 33 F 0.00000000000000 0.27261062124931 0.50000000000000 18.998 > 9 34 F 0.72738937875069 0.00000000000000 0.50000000000000 18.998 > 10 35 F 0.27261062124931 0.50000000000000 0.00000000000000 18.998 > 5 36 F 0.00000000000000 0.50000000000000 0.72738937875069 18.998 > 6 37 F 0.50000000000000 0.50000000000000 0.77261062124931 18.998 > 7 38 F 0.00000000000000 0.22738937875069 0.00000000000000 18.998 > 8 39 F 0.00000000000000 0.77261062124931 0.00000000000000 18.998 > 9 40 F 0.72738937875069 0.50000000000000 0.00000000000000 18.998 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.1867579 0.0000000 0.0000000 0.0000000 2.1867579 0.0000000 0.0000000 0.0000000 2.1867579 -------------------------- Born effective charges -------------------------- 1 Rb 1.2355355 0.0000000 0.0000000 0.0000000 1.2355355 0.0000000 0.0000000 0.0000000 1.2355355 2 Rb 1.2355355 0.0000000 0.0000000 0.0000000 1.2355355 0.0000000 0.0000000 0.0000000 1.2355355 3 Na 1.1561409 0.0000000 0.0000000 0.0000000 1.1561409 0.0000000 0.0000000 0.0000000 1.1561409 4 Ga 2.7872809 0.0000000 0.0000000 0.0000000 2.7872809 0.0000000 0.0000000 0.0000000 2.7872809 5 F -1.3367581 0.0000000 0.0000000 0.0000000 -0.9352442 0.0000000 0.0000000 0.0000000 -0.9352442 6 F -0.9352442 0.0000000 0.0000000 0.0000000 -0.9352442 0.0000000 0.0000000 0.0000000 -1.3367581 7 F -0.9352442 0.0000000 0.0000000 0.0000000 -0.9352442 0.0000000 0.0000000 0.0000000 -1.3367581 8 F -0.9352442 0.0000000 0.0000000 0.0000000 -1.3367581 0.0000000 0.0000000 0.0000000 -0.9352442 9 F -0.9352442 0.0000000 0.0000000 0.0000000 -1.3367581 0.0000000 0.0000000 0.0000000 -0.9352442 10 F -1.3367581 0.0000000 0.0000000 0.0000000 -0.9352442 0.0000000 0.0000000 0.0000000 -0.9352442 ---------------------------------------------------------------------------- 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: 120/120 Permutation basis: 2352/2352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 70 Number of blocks in projector: 70 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: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 14 Use standard eigh solver. Tree of FC basis block matrices: - (70, 65), data: False |-- (14, 14), data: True |-- (56, 51), data: True ----- Solver_atoms: 1 -- 40 / 40 Time (Solver_compr_matrix_reshape): 0.000 Solver_block: 80 / 80 - Time: 0.011 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.012 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 120/120 Permutation basis: 2352/2352 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 70 Number of blocks in projector: 70 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: 56 Use standard eigh solver. --- Eigsh_solver_block: 2 / 2 --- Block_size: 14 Use standard eigh solver. Tree of FC basis block matrices: - (70, 65), data: False |-- (14, 14), data: True |-- (56, 51), 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 04:50:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:50:51]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.211955580000000 4.211955580000000 b 4.211955580000000 0.000000000000000 4.211955580000000 c 4.211955580000000 4.211955580000000 0.000000000000000 Atomic positions (fractional): 1 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 2 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 3 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 4 Ga 0.00000000000000 0.00000000000000 0.00000000000000 69.723 5 F 0.22738937875069 0.77261062124931 0.77261062124931 18.998 6 F 0.22738937875069 0.22738937875069 0.77261062124931 18.998 7 F 0.77261062124931 0.77261062124931 0.22738937875069 18.998 8 F 0.22738937875069 0.77261062124931 0.22738937875069 18.998 9 F 0.77261062124931 0.22738937875069 0.77261062124931 18.998 10 F 0.77261062124931 0.22738937875069 0.22738937875069 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.423911159999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.423911159999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.423911159999999 Atomic positions (fractional): 1 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 1 2 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 2 3 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 1 4 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 2 5 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 1 6 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 2 7 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 1 8 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 2 9 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 9 10 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 9 11 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 9 12 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 9 13 Ga 0.00000000000000 0.00000000000000 0.00000000000000 69.723 > 13 14 Ga 0.00000000000000 0.50000000000000 0.50000000000000 69.723 > 13 15 Ga 0.50000000000000 0.00000000000000 0.50000000000000 69.723 > 13 16 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 > 13 17 F 0.77261062124931 0.00000000000000 0.00000000000000 18.998 > 17 18 F 0.50000000000000 0.00000000000000 0.72738937875069 18.998 > 18 19 F 0.00000000000000 0.00000000000000 0.77261062124931 18.998 > 19 20 F 0.50000000000000 0.72738937875069 0.00000000000000 18.998 > 20 21 F 0.50000000000000 0.27261062124931 0.00000000000000 18.998 > 21 22 F 0.22738937875069 0.00000000000000 0.00000000000000 18.998 > 22 23 F 0.77261062124931 0.50000000000000 0.50000000000000 18.998 > 17 24 F 0.50000000000000 0.50000000000000 0.22738937875069 18.998 > 18 25 F 0.00000000000000 0.50000000000000 0.27261062124931 18.998 > 19 26 F 0.50000000000000 0.22738937875069 0.50000000000000 18.998 > 20 27 F 0.50000000000000 0.77261062124931 0.50000000000000 18.998 > 21 28 F 0.22738937875069 0.50000000000000 0.50000000000000 18.998 > 22 29 F 0.27261062124931 0.00000000000000 0.50000000000000 18.998 > 17 30 F 0.00000000000000 0.00000000000000 0.22738937875069 18.998 > 18 31 F 0.50000000000000 0.00000000000000 0.27261062124931 18.998 > 19 32 F 0.00000000000000 0.72738937875069 0.50000000000000 18.998 > 20 33 F 0.00000000000000 0.27261062124931 0.50000000000000 18.998 > 21 34 F 0.72738937875069 0.00000000000000 0.50000000000000 18.998 > 22 35 F 0.27261062124931 0.50000000000000 0.00000000000000 18.998 > 17 36 F 0.00000000000000 0.50000000000000 0.72738937875069 18.998 > 18 37 F 0.50000000000000 0.50000000000000 0.77261062124931 18.998 > 19 38 F 0.00000000000000 0.22738937875069 0.00000000000000 18.998 > 20 39 F 0.00000000000000 0.77261062124931 0.00000000000000 18.998 > 21 40 F 0.72738937875069 0.50000000000000 0.00000000000000 18.998 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.1867579 0.0000000 0.0000000 0.0000000 2.1867579 0.0000000 0.0000000 0.0000000 2.1867579 -------------------------- Born effective charges -------------------------- 1 Rb 1.2355355 0.0000000 0.0000000 0.0000000 1.2355355 0.0000000 0.0000000 0.0000000 1.2355355 2 Rb 1.2355355 0.0000000 0.0000000 0.0000000 1.2355355 0.0000000 0.0000000 0.0000000 1.2355355 3 Na 1.1561409 0.0000000 0.0000000 0.0000000 1.1561409 0.0000000 0.0000000 0.0000000 1.1561409 4 Ga 2.7872809 0.0000000 0.0000000 0.0000000 2.7872809 0.0000000 0.0000000 0.0000000 2.7872809 5 F -1.3367581 0.0000000 0.0000000 0.0000000 -0.9352442 0.0000000 0.0000000 0.0000000 -0.9352442 6 F -0.9352442 0.0000000 0.0000000 0.0000000 -0.9352442 0.0000000 0.0000000 0.0000000 -1.3367581 7 F -0.9352442 0.0000000 0.0000000 0.0000000 -0.9352442 0.0000000 0.0000000 0.0000000 -1.3367581 8 F -0.9352442 0.0000000 0.0000000 0.0000000 -1.3367581 0.0000000 0.0000000 0.0000000 -0.9352442 9 F -0.9352442 0.0000000 0.0000000 0.0000000 -1.3367581 0.0000000 0.0000000 0.0000000 -0.9352442 10 F -1.3367581 0.0000000 0.0000000 0.0000000 -0.9352442 0.0000000 0.0000000 0.0000000 -0.9352442 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000036 (yyy) 0.00000036 (yyy) 0.00000036 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xx) -0.00000000 (xx) 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 04:50:52]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 04:50:53]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 1 1] Primitive matrix: [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ] Spacegroup: Fm-3m (225) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 0.000000000000000 4.211955580000000 4.211955580000000 b 4.211955580000000 0.000000000000000 4.211955580000000 c 4.211955580000000 4.211955580000000 0.000000000000000 Atomic positions (fractional): 1 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 2 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 3 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 4 Ga 0.00000000000000 0.00000000000000 0.00000000000000 69.723 5 F 0.22738937875069 0.77261062124931 0.77261062124931 18.998 6 F 0.22738937875069 0.22738937875069 0.77261062124931 18.998 7 F 0.77261062124931 0.77261062124931 0.22738937875069 18.998 8 F 0.22738937875069 0.77261062124931 0.22738937875069 18.998 9 F 0.77261062124931 0.22738937875069 0.77261062124931 18.998 10 F 0.77261062124931 0.22738937875069 0.22738937875069 18.998 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.423911159999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.423911159999999 0.000000000000000 c 0.000000000000000 0.000000000000000 8.423911159999999 Atomic positions (fractional): 1 Rb 0.25000000000000 0.25000000000000 0.75000000000000 85.468 > 1 2 Rb 0.25000000000000 0.75000000000000 0.75000000000000 85.468 > 2 3 Rb 0.25000000000000 0.75000000000000 0.25000000000000 85.468 > 1 4 Rb 0.25000000000000 0.25000000000000 0.25000000000000 85.468 > 2 5 Rb 0.75000000000000 0.25000000000000 0.25000000000000 85.468 > 1 6 Rb 0.75000000000000 0.75000000000000 0.25000000000000 85.468 > 2 7 Rb 0.75000000000000 0.75000000000000 0.75000000000000 85.468 > 1 8 Rb 0.75000000000000 0.25000000000000 0.75000000000000 85.468 > 2 9 Na 0.50000000000000 0.00000000000000 0.00000000000000 22.990 > 9 10 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 9 11 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 9 12 Na 0.00000000000000 0.50000000000000 0.00000000000000 22.990 > 9 13 Ga 0.00000000000000 0.00000000000000 0.00000000000000 69.723 > 13 14 Ga 0.00000000000000 0.50000000000000 0.50000000000000 69.723 > 13 15 Ga 0.50000000000000 0.00000000000000 0.50000000000000 69.723 > 13 16 Ga 0.50000000000000 0.50000000000000 0.00000000000000 69.723 > 13 17 F 0.77261062124931 0.00000000000000 0.00000000000000 18.998 > 17 18 F 0.50000000000000 0.00000000000000 0.72738937875069 18.998 > 18 19 F 0.00000000000000 0.00000000000000 0.77261062124931 18.998 > 19 20 F 0.50000000000000 0.72738937875069 0.00000000000000 18.998 > 20 21 F 0.50000000000000 0.27261062124931 0.00000000000000 18.998 > 21 22 F 0.22738937875069 0.00000000000000 0.00000000000000 18.998 > 22 23 F 0.77261062124931 0.50000000000000 0.50000000000000 18.998 > 17 24 F 0.50000000000000 0.50000000000000 0.22738937875069 18.998 > 18 25 F 0.00000000000000 0.50000000000000 0.27261062124931 18.998 > 19 26 F 0.50000000000000 0.22738937875069 0.50000000000000 18.998 > 20 27 F 0.50000000000000 0.77261062124931 0.50000000000000 18.998 > 21 28 F 0.22738937875069 0.50000000000000 0.50000000000000 18.998 > 22 29 F 0.27261062124931 0.00000000000000 0.50000000000000 18.998 > 17 30 F 0.00000000000000 0.00000000000000 0.22738937875069 18.998 > 18 31 F 0.50000000000000 0.00000000000000 0.27261062124931 18.998 > 19 32 F 0.00000000000000 0.72738937875069 0.50000000000000 18.998 > 20 33 F 0.00000000000000 0.27261062124931 0.50000000000000 18.998 > 21 34 F 0.72738937875069 0.00000000000000 0.50000000000000 18.998 > 22 35 F 0.27261062124931 0.50000000000000 0.00000000000000 18.998 > 17 36 F 0.00000000000000 0.50000000000000 0.72738937875069 18.998 > 18 37 F 0.50000000000000 0.50000000000000 0.77261062124931 18.998 > 19 38 F 0.00000000000000 0.22738937875069 0.00000000000000 18.998 > 20 39 F 0.00000000000000 0.77261062124931 0.00000000000000 18.998 > 21 40 F 0.72738937875069 0.50000000000000 0.00000000000000 18.998 > 22 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.1867579 0.0000000 0.0000000 0.0000000 2.1867579 0.0000000 0.0000000 0.0000000 2.1867579 -------------------------- Born effective charges -------------------------- 1 Rb 1.2355355 0.0000000 0.0000000 0.0000000 1.2355355 0.0000000 0.0000000 0.0000000 1.2355355 2 Rb 1.2355355 0.0000000 0.0000000 0.0000000 1.2355355 0.0000000 0.0000000 0.0000000 1.2355355 3 Na 1.1561409 0.0000000 0.0000000 0.0000000 1.1561409 0.0000000 0.0000000 0.0000000 1.1561409 4 Ga 2.7872809 0.0000000 0.0000000 0.0000000 2.7872809 0.0000000 0.0000000 0.0000000 2.7872809 5 F -1.3367581 0.0000000 0.0000000 0.0000000 -0.9352442 0.0000000 0.0000000 0.0000000 -0.9352442 6 F -0.9352442 0.0000000 0.0000000 0.0000000 -0.9352442 0.0000000 0.0000000 0.0000000 -1.3367581 7 F -0.9352442 0.0000000 0.0000000 0.0000000 -0.9352442 0.0000000 0.0000000 0.0000000 -1.3367581 8 F -0.9352442 0.0000000 0.0000000 0.0000000 -1.3367581 0.0000000 0.0000000 0.0000000 -0.9352442 9 F -0.9352442 0.0000000 0.0000000 0.0000000 -1.3367581 0.0000000 0.0000000 0.0000000 -0.9352442 10 F -1.3367581 0.0000000 0.0000000 0.0000000 -0.9352442 0.0000000 0.0000000 0.0000000 -0.9352442 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000036 (yyy) 0.00000036 (yyy) 0.00000036 (yyy) 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 ... [ 10 10 10 ] 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: 0.78, Number of G-points: 307, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/47) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 47 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 2.738 ( 0.000 0.000 0.000) 0.000 2.738 ( 0.000 0.000 0.000) 0.000 2.738 ( 0.000 0.000 0.000) 0.000 2.745 ( 0.000 0.000 0.000) 0.000 2.745 ( 0.000 0.000 0.000) 0.000 2.745 ( 0.000 0.000 0.000) 0.000 3.228 ( 0.000 0.000 0.000) 0.000 3.228 ( 0.000 0.000 0.000) 0.000 3.228 ( 0.000 0.000 0.000) 0.000 5.337 ( 0.000 0.000 0.000) 0.000 5.337 ( 0.000 0.000 0.000) 0.000 5.337 ( 0.000 0.000 0.000) 0.000 6.013 ( 0.000 0.000 0.000) 0.000 6.013 ( 0.000 0.000 0.000) 0.000 6.013 ( 0.000 0.000 0.000) 0.000 7.846 ( 0.000 0.000 0.000) 0.000 7.846 ( 0.000 0.000 0.000) 0.000 7.846 ( 0.000 0.000 0.000) 0.000 8.171 ( 0.000 0.000 0.000) 0.000 8.171 ( 0.000 0.000 0.000) 0.000 8.171 ( 0.000 0.000 0.000) 0.000 10.495 ( 0.000 0.000 0.000) 0.000 10.495 ( 0.000 0.000 0.000) 0.000 13.724 ( 0.000 0.000 0.000) 0.000 13.724 ( 0.000 0.000 0.000) 0.000 13.724 ( 0.000 0.000 0.000) 0.000 15.385 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/47) ======================= q-point: ( 0.10 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.534 ( -14.733 14.733 14.733) 25.518 0.534 ( -14.733 14.733 14.733) 25.518 0.874 ( -23.908 23.908 23.908) 41.410 2.725 ( 1.014 -1.014 -1.014) 1.755 2.730 ( 0.814 -0.814 -0.814) 1.411 2.730 ( 0.814 -0.814 -0.814) 1.411 2.794 ( -3.024 3.024 3.024) 5.238 2.803 ( -3.456 3.456 3.456) 5.986 2.803 ( -3.456 3.456 3.456) 5.986 3.252 ( -1.291 1.291 1.291) 2.237 3.252 ( -1.291 1.291 1.291) 2.237 3.762 ( 0.923 -0.923 -0.923) 1.599 5.326 ( 0.595 -0.595 -0.595) 1.031 5.363 ( -1.398 1.398 1.398) 2.422 5.363 ( -1.398 1.398 1.398) 2.422 6.010 ( 0.180 -0.180 -0.180) 0.311 6.010 ( 0.180 -0.180 -0.180) 0.311 6.899 ( 4.866 -4.866 -4.866) 8.428 7.822 ( 1.320 -1.320 -1.320) 2.286 7.822 ( 1.320 -1.320 -1.320) 2.286 7.939 ( -4.774 4.774 4.774) 8.269 8.154 ( 0.904 -0.904 -0.904) 1.566 8.154 ( 0.904 -0.904 -0.904) 1.566 9.307 ( 0.024 -0.024 -0.024) 0.042 10.540 ( -2.406 2.406 2.406) 4.167 10.540 ( -2.406 2.406 2.406) 4.167 13.703 ( 1.138 -1.138 -1.138) 1.971 13.703 ( 1.138 -1.138 -1.138) 1.971 15.164 ( 0.194 -0.194 -0.194) 0.337 15.382 ( 0.203 -0.203 -0.203) 0.352 ======================= Grid point 2 (3/47) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( -13.503 13.503 13.503) 23.388 1.040 ( -13.503 13.503 13.503) 23.388 1.676 ( -20.720 20.720 20.720) 35.889 2.681 ( 1.313 -1.313 -1.313) 2.275 2.685 ( 1.746 -1.746 -1.746) 3.024 2.685 ( 1.746 -1.746 -1.746) 3.024 2.939 ( -4.843 4.843 4.843) 8.389 2.965 ( -5.324 5.324 5.324) 9.221 2.965 ( -5.324 5.324 5.324) 9.221 3.316 ( -2.189 2.189 2.189) 3.791 3.316 ( -2.189 2.189 2.189) 3.791 3.724 ( 0.953 -0.953 -0.953) 1.651 5.295 ( 1.075 -1.075 -1.075) 1.862 5.429 ( -2.172 2.172 2.172) 3.762 5.429 ( -2.172 2.172 2.172) 3.762 5.998 ( 0.601 -0.601 -0.601) 1.041 5.998 ( 0.601 -0.601 -0.601) 1.041 6.676 ( 7.307 -7.307 -7.307) 12.656 7.760 ( 1.943 -1.943 -1.943) 3.366 7.760 ( 1.943 -1.943 -1.943) 3.366 8.114 ( 1.256 -1.256 -1.256) 2.176 8.114 ( 1.256 -1.256 -1.256) 2.176 8.151 ( -6.763 6.763 6.763) 11.713 9.301 ( 0.369 -0.369 -0.369) 0.640 10.655 ( -3.805 3.805 3.805) 6.590 10.655 ( -3.805 3.805 3.805) 6.590 13.647 ( 1.954 -1.954 -1.954) 3.385 13.647 ( 1.954 -1.954 -1.954) 3.385 15.157 ( 0.147 -0.147 -0.147) 0.255 15.369 ( 0.510 -0.510 -0.510) 0.883 ======================= Grid point 3 (4/47) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.486 ( -11.422 11.422 11.422) 19.784 1.486 ( -11.422 11.422 11.422) 19.784 2.306 ( -13.883 13.883 13.883) 24.046 2.604 ( 2.825 -2.825 -2.825) 4.893 2.604 ( 2.825 -2.825 -2.825) 4.893 2.644 ( 0.638 -0.638 -0.638) 1.105 3.117 ( -4.842 4.842 4.842) 8.387 3.156 ( -5.083 5.083 5.083) 8.803 3.156 ( -5.083 5.083 5.083) 8.803 3.399 ( -2.337 2.337 2.337) 4.047 3.399 ( -2.337 2.337 2.337) 4.047 3.722 ( -1.328 1.328 1.328) 2.300 5.253 ( 1.247 -1.247 -1.247) 2.160 5.507 ( -2.131 2.131 2.131) 3.691 5.507 ( -2.131 2.131 2.131) 3.691 5.965 ( 1.232 -1.232 -1.232) 2.135 5.965 ( 1.232 -1.232 -1.232) 2.135 6.398 ( 8.034 -8.034 -8.034) 13.916 7.700 ( 1.232 -1.232 -1.232) 2.134 7.700 ( 1.232 -1.232 -1.232) 2.134 8.066 ( 1.408 -1.408 -1.408) 2.440 8.066 ( 1.408 -1.408 -1.408) 2.440 8.398 ( -6.806 6.806 6.806) 11.789 9.276 ( 1.099 -1.099 -1.099) 1.903 10.794 ( -3.782 3.782 3.782) 6.550 10.794 ( -3.782 3.782 3.782) 6.550 13.572 ( 2.121 -2.121 -2.121) 3.673 13.572 ( 2.121 -2.121 -2.121) 3.673 15.156 ( -0.129 0.129 0.129) 0.224 15.345 ( 0.801 -0.801 -0.801) 1.388 ======================= Grid point 4 (5/47) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.840 ( -8.117 8.117 8.117) 14.059 1.840 ( -8.117 8.117 8.117) 14.059 2.487 ( 3.559 -3.559 -3.559) 6.164 2.487 ( 3.559 -3.559 -3.559) 6.164 2.627 ( -3.319 3.319 3.319) 5.749 2.644 ( -1.637 1.637 1.637) 2.836 3.262 ( -3.027 3.027 3.027) 5.243 3.306 ( -3.069 3.069 3.069) 5.316 3.306 ( -3.069 3.069 3.069) 5.316 3.471 ( -1.531 1.531 1.531) 2.652 3.471 ( -1.531 1.531 1.531) 2.652 3.830 ( -4.093 4.093 4.093) 7.090 5.213 ( 0.881 -0.881 -0.881) 1.526 5.573 ( -1.435 1.435 1.435) 2.486 5.573 ( -1.435 1.435 1.435) 2.486 5.916 ( 1.318 -1.318 -1.318) 2.282 5.916 ( 1.318 -1.318 -1.318) 2.282 6.135 ( 6.087 -6.087 -6.087) 10.542 7.677 ( 0.134 -0.134 -0.134) 0.233 7.677 ( 0.134 -0.134 -0.134) 0.233 8.018 ( 1.172 -1.172 -1.172) 2.030 8.018 ( 1.172 -1.172 -1.172) 2.030 8.614 ( -4.901 4.901 4.901) 8.489 9.225 ( 1.563 -1.563 -1.563) 2.707 10.907 ( -2.364 2.364 2.364) 4.095 10.907 ( -2.364 2.364 2.364) 4.095 13.506 ( 1.411 -1.411 -1.411) 2.445 13.506 ( 1.411 -1.411 -1.411) 2.445 15.165 ( -0.327 0.327 0.327) 0.567 15.316 ( 0.750 -0.750 -0.750) 1.299 ======================= Grid point 5 (6/47) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.009 ( 0.000 -0.000 -0.000) 0.000 2.009 ( 0.000 -0.000 -0.000) 0.000 2.400 ( -0.000 0.000 0.000) 0.000 2.400 ( -0.000 0.000 0.000) 0.000 2.648 ( -0.000 0.000 0.000) 0.000 2.700 ( -0.000 0.000 0.000) 0.000 3.318 ( -0.000 0.000 0.000) 0.000 3.362 ( -0.000 0.000 0.000) 0.000 3.362 ( -0.000 0.000 0.000) 0.000 3.499 ( -0.000 0.000 0.000) 0.000 3.499 ( -0.000 0.000 0.000) 0.000 3.923 ( -0.000 0.000 0.000) 0.000 5.196 ( -0.000 0.000 0.000) 0.000 5.600 ( -0.000 0.000 0.000) 0.000 5.600 ( -0.000 0.000 0.000) 0.000 5.889 ( -0.000 0.000 0.000) 0.000 5.889 ( -0.000 0.000 0.000) 0.000 6.016 ( -0.000 0.000 0.000) 0.000 7.678 ( -0.000 0.000 0.000) 0.000 7.678 ( -0.000 0.000 0.000) 0.000 7.995 ( -0.000 0.000 0.000) 0.000 7.995 ( -0.000 0.000 0.000) 0.000 8.710 ( -0.000 0.000 0.000) 0.000 9.190 ( -0.000 0.000 0.000) 0.000 10.951 ( -0.000 0.000 0.000) 0.000 10.951 ( -0.000 0.000 0.000) 0.000 13.480 ( -0.000 0.000 0.000) 0.000 13.480 ( -0.000 0.000 0.000) 0.000 15.173 ( -0.000 0.000 0.000) 0.000 15.301 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 12 (7/47) ======================= q-point: ( 0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.586 ( 0.000 -0.000 24.256) 24.256 0.586 ( 0.000 -0.000 24.256) 24.256 1.031 ( 0.000 -0.000 41.209) 41.209 2.708 ( -0.000 0.000 -3.061) 3.061 2.730 ( -0.000 0.000 -1.205) 1.205 2.730 ( -0.000 0.000 -1.205) 1.205 2.750 ( 0.000 -0.000 0.951) 0.951 2.852 ( 0.000 -0.000 9.110) 9.110 2.852 ( 0.000 -0.000 9.110) 9.110 3.217 ( -0.000 0.000 -0.980) 0.980 3.217 ( -0.000 0.000 -0.980) 0.980 3.884 ( 0.000 -0.000 8.198) 8.198 5.352 ( 0.000 -0.000 1.251) 1.251 5.352 ( 0.000 -0.000 1.251) 1.251 5.361 ( 0.000 -0.000 1.987) 1.987 6.002 ( -0.000 0.000 -0.876) 0.876 6.002 ( -0.000 0.000 -0.876) 0.876 6.800 ( -0.000 0.000 -15.390) 15.390 7.784 ( -0.000 0.000 -4.471) 4.471 7.784 ( -0.000 0.000 -4.471) 4.471 7.902 ( 0.000 -0.000 4.534) 4.534 8.224 ( 0.000 -0.000 3.683) 3.683 8.224 ( 0.000 -0.000 3.683) 3.683 9.322 ( 0.000 -0.000 1.410) 1.410 10.494 ( -0.000 0.000 -0.155) 0.155 10.644 ( 0.000 -0.000 12.045) 12.045 13.723 ( -0.000 0.000 -0.097) 0.097 13.723 ( -0.000 0.000 -0.097) 0.097 15.095 ( -0.000 0.000 -6.029) 6.029 15.379 ( -0.000 0.000 -0.640) 0.640 ======================= Grid point 13 (8/47) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.969 ( -7.853 7.853 20.555) 23.364 0.986 ( -8.614 8.614 20.443) 23.797 1.624 ( -10.164 10.164 33.070) 36.059 2.654 ( 0.664 -0.664 -4.311) 4.412 2.697 ( 1.095 -1.095 -1.914) 2.462 2.712 ( 0.376 -0.376 -1.252) 1.360 2.823 ( -4.679 4.679 1.303) 6.744 2.998 ( -1.656 1.656 11.249) 11.490 2.999 ( -1.786 1.786 11.059) 11.344 3.229 ( -2.162 2.162 -1.258) 3.306 3.252 ( -3.703 3.703 -1.904) 5.572 3.904 ( 6.288 -6.288 10.424) 13.702 5.329 ( 1.920 -1.920 0.846) 2.844 5.388 ( -1.513 1.513 1.464) 2.592 5.430 ( -1.985 1.985 3.312) 4.342 5.989 ( 0.172 -0.172 -1.127) 1.153 5.997 ( -0.251 0.251 -1.082) 1.139 6.598 ( -0.100 0.100 -18.790) 18.791 7.721 ( 0.413 -0.413 -5.051) 5.084 7.800 ( -5.287 5.287 -7.361) 10.492 7.908 ( 3.882 -3.882 4.044) 6.818 8.239 ( 2.485 -2.485 4.041) 5.356 8.272 ( -0.265 0.265 7.919) 7.928 9.329 ( 1.121 -1.121 2.074) 2.610 10.536 ( -3.614 3.614 -0.244) 5.118 10.794 ( 1.319 -1.319 15.597) 15.708 13.676 ( 3.004 -3.004 -0.402) 4.268 13.701 ( 1.676 -1.676 -0.128) 2.373 15.061 ( -3.523 3.523 -7.953) 9.384 15.366 ( 0.162 -0.162 -1.237) 1.258 ======================= Grid point 14 (9/47) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.397 ( -9.091 9.091 16.464) 20.889 1.421 ( -8.832 8.832 16.787) 20.924 2.214 ( -10.658 10.658 21.773) 26.481 2.580 ( 0.778 -0.778 -5.151) 5.267 2.631 ( 2.213 -2.213 -2.765) 4.176 2.686 ( 1.009 -1.009 0.034) 1.428 2.983 ( -7.009 7.009 1.145) 9.978 3.176 ( -2.201 2.201 10.141) 10.608 3.176 ( -2.258 2.258 9.793) 10.300 3.287 ( -3.565 3.565 -0.744) 5.096 3.333 ( -4.912 4.912 -1.718) 7.156 3.869 ( 6.222 -6.222 9.539) 12.978 5.288 ( 2.129 -2.129 0.436) 3.042 5.450 ( -2.310 2.310 1.006) 3.418 5.518 ( -1.705 1.705 3.591) 4.325 5.964 ( 0.686 -0.686 -1.344) 1.658 5.975 ( 0.700 -0.700 -2.184) 2.398 6.372 ( 1.380 -1.380 -15.875) 15.994 7.656 ( 0.026 -0.026 -4.386) 4.387 7.804 ( 1.475 -1.475 -1.319) 2.468 7.858 ( -1.790 1.790 -5.083) 5.679 8.206 ( 4.044 -4.044 3.636) 6.777 8.434 ( -2.999 2.999 11.222) 11.996 9.315 ( 2.112 -2.112 1.835) 3.505 10.648 ( -5.791 5.791 -0.325) 8.196 10.940 ( 2.248 -2.248 15.516) 15.838 13.594 ( 3.016 -3.016 -0.624) 4.311 13.644 ( 2.870 -2.870 -0.131) 4.060 15.059 ( -4.146 4.146 -7.998) 9.917 15.342 ( 0.314 -0.314 -1.783) 1.837 ======================= Grid point 15 (10/47) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.771 ( -7.563 7.563 12.451) 16.414 1.788 ( -6.962 6.962 12.994) 16.303 2.475 ( 1.241 -1.241 -5.172) 5.461 2.527 ( 3.325 -3.325 -3.479) 5.849 2.597 ( -4.478 4.478 7.440) 9.771 2.678 ( 0.794 -0.794 2.920) 3.128 3.156 ( -6.554 6.554 -0.156) 9.270 3.321 ( -1.050 1.050 6.975) 7.131 3.326 ( -1.149 1.149 7.625) 7.796 3.372 ( -4.003 4.003 -0.195) 5.665 3.452 ( -5.239 5.239 1.176) 7.502 3.847 ( 2.478 -2.478 4.451) 5.665 5.244 ( 1.896 -1.896 0.600) 2.747 5.513 ( -2.385 2.385 -0.237) 3.382 5.585 ( -0.801 0.801 2.220) 2.492 5.915 ( 0.676 -0.676 -4.261) 4.367 5.926 ( 1.155 -1.155 -1.015) 1.923 6.175 ( 3.234 -3.234 -7.278) 8.596 7.626 ( -1.171 1.171 -2.873) 3.316 7.739 ( 2.739 -2.739 0.238) 3.880 7.863 ( -4.177 4.177 -6.649) 8.895 8.138 ( 4.633 -4.633 2.557) 7.034 8.645 ( -2.852 2.852 11.275) 11.974 9.270 ( 2.989 -2.989 0.871) 4.316 10.787 ( -5.878 5.878 -0.287) 8.318 11.039 ( 3.569 -3.569 12.134) 13.142 13.531 ( 2.177 -2.177 0.857) 3.196 13.569 ( 3.100 -3.100 -0.098) 4.384 15.066 ( -4.313 4.313 -7.690) 9.815 15.312 ( 0.287 -0.287 -1.873) 1.917 ======================= Grid point 16 (11/47) ======================= q-point: ( 0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.017 ( -2.310 2.310 6.103) 6.923 2.032 ( -1.926 1.926 7.367) 7.855 2.370 ( 0.835 -0.835 -5.036) 5.173 2.415 ( 2.077 -2.077 -1.835) 3.463 2.688 ( -0.505 0.505 2.328) 2.435 2.704 ( 1.112 -1.112 2.144) 2.659 3.273 ( -4.106 4.106 -1.777) 6.073 3.377 ( 0.711 -0.711 1.908) 2.157 3.383 ( 1.749 -1.749 3.151) 4.006 3.472 ( -3.200 3.200 1.373) 4.730 3.544 ( 1.020 -1.020 2.669) 3.034 3.862 ( -2.617 2.617 -3.101) 4.828 5.218 ( 1.161 -1.161 1.296) 2.092 5.552 ( -2.133 2.133 -2.016) 3.628 5.602 ( 0.314 -0.314 -0.559) 0.714 5.872 ( -0.789 0.789 -2.429) 2.673 5.899 ( 0.597 -0.597 0.514) 0.988 6.061 ( 2.824 -2.824 0.898) 4.093 7.640 ( -2.005 2.005 -1.403) 3.164 7.685 ( 1.085 -1.085 -1.708) 2.296 7.901 ( -4.152 4.152 -3.672) 6.925 8.055 ( 3.986 -3.986 1.169) 5.757 8.801 ( 1.027 -1.027 9.489) 9.600 9.209 ( 1.958 -1.958 0.179) 2.774 10.903 ( -3.796 3.796 -0.119) 5.369 11.050 ( 4.915 -4.915 6.614) 9.595 13.505 ( 2.039 -2.039 -0.042) 2.884 13.518 ( 1.197 -1.197 3.794) 4.154 15.077 ( -4.131 4.131 -7.583) 9.572 15.291 ( -0.201 0.201 -1.245) 1.277 ======================= Grid point 17 (12/47) ======================= q-point: (-0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.959 ( 7.302 -7.302 -3.271) 10.832 1.969 ( 8.145 -8.145 -3.021) 11.909 2.400 ( -4.406 4.406 0.473) 6.249 2.450 ( -3.076 3.076 3.322) 5.473 2.672 ( 1.914 -1.914 -1.209) 2.965 2.703 ( 2.279 -2.279 2.911) 4.343 3.301 ( 0.705 -0.705 -1.537) 1.832 3.330 ( 2.727 -2.727 -1.677) 4.205 3.338 ( 1.846 -1.846 -3.037) 4.005 3.466 ( 4.589 -4.589 -2.933) 7.122 3.530 ( 0.208 -0.208 1.832) 1.856 3.853 ( 0.460 -0.460 -3.184) 3.250 5.222 ( 0.169 -0.169 1.992) 2.006 5.562 ( 1.109 -1.109 -2.766) 3.180 5.575 ( -1.398 1.398 -1.421) 2.435 5.884 ( -1.387 1.387 -0.478) 2.019 5.915 ( -0.681 0.681 1.752) 1.999 6.083 ( -2.288 2.288 4.163) 5.273 7.654 ( -0.175 0.175 -1.217) 1.242 7.677 ( -1.622 1.622 -0.087) 2.295 7.963 ( -3.986 3.986 -2.771) 6.281 7.990 ( 1.718 -1.718 -0.353) 2.455 8.785 ( 7.597 -7.597 5.592) 12.112 9.214 ( -1.246 1.246 1.600) 2.380 10.952 ( -0.166 0.166 0.071) 0.246 10.968 ( 5.662 -5.662 1.273) 8.107 13.480 ( -0.050 0.050 0.013) 0.071 13.560 ( 0.536 -0.536 6.345) 6.390 15.080 ( -3.538 3.538 -7.164) 8.738 15.296 ( -1.020 1.020 -0.437) 1.507 ======================= Grid point 18 (13/47) ======================= q-point: (-0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.661 ( 12.359 -12.359 -6.247) 18.562 1.673 ( 11.708 -11.708 -5.452) 17.433 2.472 ( 5.600 -5.600 -4.032) 8.887 2.539 ( 0.832 -0.832 -2.026) 2.343 2.565 ( -3.130 3.130 2.619) 5.143 2.687 ( 1.353 -1.353 3.164) 3.697 3.178 ( 5.541 -5.541 -3.092) 8.424 3.229 ( 4.442 -4.442 -3.229) 7.063 3.252 ( 3.466 -3.466 -1.849) 5.239 3.304 ( 2.189 -2.189 -7.786) 8.378 3.506 ( 3.169 -3.169 1.331) 4.675 3.800 ( 2.429 -2.429 1.830) 3.893 5.253 ( -0.567 0.567 2.216) 2.356 5.494 ( 1.400 -1.400 -3.422) 3.954 5.565 ( 1.568 -1.568 -0.233) 2.230 5.923 ( -2.000 2.000 -0.238) 2.838 5.960 ( -1.180 1.180 1.615) 2.322 6.250 ( -7.816 7.816 2.558) 11.346 7.673 ( -1.224 1.224 1.665) 2.402 7.716 ( -1.172 1.172 1.492) 2.230 7.970 ( -1.073 1.073 -1.909) 2.439 8.007 ( -3.198 3.198 -4.879) 6.652 8.623 ( 10.066 -10.066 4.387) 14.896 9.269 ( -1.238 1.238 1.721) 2.455 10.827 ( 5.546 -5.546 -1.834) 8.055 10.912 ( 3.536 -3.536 0.166) 5.003 13.507 ( -2.127 2.127 0.043) 3.008 13.632 ( 0.281 -0.281 6.814) 6.825 15.080 ( -3.052 3.052 -5.819) 7.245 15.323 ( -1.365 1.365 -0.055) 1.931 ======================= Grid point 19 (14/47) ======================= q-point: (-0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.256 ( 15.167 -15.167 -6.095) 22.298 1.293 ( 14.908 -14.908 -4.558) 21.570 2.026 ( 20.691 -20.691 -7.307) 30.160 2.607 ( -3.448 3.448 -0.391) 4.891 2.653 ( -2.357 2.357 1.120) 3.516 2.707 ( -0.092 0.092 2.070) 2.074 3.002 ( 5.805 -5.805 -2.903) 8.708 3.047 ( 6.907 -6.907 -2.571) 10.101 3.114 ( 6.518 -6.518 -0.848) 9.257 3.218 ( -1.009 1.009 -5.607) 5.786 3.425 ( 4.352 -4.352 0.608) 6.185 3.792 ( 1.391 -1.391 3.745) 4.230 5.295 ( -0.757 0.757 1.863) 2.149 5.421 ( 1.466 -1.466 -2.857) 3.529 5.502 ( 3.334 -3.334 -0.064) 4.716 5.962 ( -1.593 1.593 -0.553) 2.320 5.999 ( -0.709 0.709 0.811) 1.290 6.489 ( -10.288 10.288 0.574) 14.561 7.746 ( -1.590 1.590 4.422) 4.961 7.772 ( -1.473 1.473 2.206) 3.034 7.983 ( -1.175 1.175 -8.126) 8.294 7.991 ( -2.899 2.899 -2.320) 4.710 8.446 ( 9.022 -9.022 4.989) 13.699 9.304 ( -0.388 0.388 0.857) 1.017 10.679 ( 4.668 -4.668 -2.058) 6.914 10.799 ( 5.787 -5.787 0.121) 8.184 13.573 ( -3.157 3.157 0.036) 4.465 13.697 ( 0.191 -0.191 4.634) 4.642 15.091 ( -2.614 2.614 -3.511) 5.099 15.353 ( -1.092 1.092 0.043) 1.545 ======================= Grid point 20 (15/47) ======================= q-point: (-0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.826 ( 16.968 -16.968 0.000) 23.997 0.876 ( 17.350 -17.350 0.000) 24.536 1.399 ( 26.929 -26.929 0.000) 38.083 2.678 ( -2.659 2.659 0.000) 3.760 2.706 ( -1.601 1.601 0.000) 2.264 2.728 ( -0.519 0.519 0.000) 0.733 2.855 ( 4.651 -4.651 0.000) 6.577 2.877 ( 5.551 -5.551 0.000) 7.851 2.941 ( 7.113 -7.113 0.000) 10.060 3.206 ( -0.885 0.885 0.000) 1.252 3.328 ( 3.830 -3.830 0.000) 5.416 3.797 ( 0.687 -0.687 0.000) 0.971 5.325 ( -0.554 0.554 0.000) 0.784 5.367 ( 1.226 -1.226 0.000) 1.734 5.421 ( 3.193 -3.193 0.000) 4.516 5.988 ( -1.044 1.044 0.000) 1.476 6.013 ( -0.157 0.157 0.000) 0.222 6.732 ( -9.479 9.479 0.000) 13.406 7.820 ( -1.126 1.126 0.000) 1.593 7.826 ( -1.213 1.213 0.000) 1.716 7.903 ( 1.330 -1.330 0.000) 1.880 8.057 ( -3.769 3.769 0.000) 5.330 8.308 ( 5.865 -5.865 0.000) 8.294 9.312 ( 0.072 -0.072 0.000) 0.102 10.571 ( 3.200 -3.200 0.000) 4.525 10.657 ( 5.833 -5.833 0.000) 8.249 13.648 ( -2.896 2.896 0.000) 4.095 13.723 ( 0.041 -0.041 0.000) 0.058 15.123 ( -1.852 1.852 0.000) 2.619 15.373 ( -0.598 0.598 0.000) 0.845 ======================= Grid point 23 (16/47) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.142 ( 0.000 -0.000 22.357) 22.357 1.142 ( 0.000 -0.000 22.357) 22.357 1.918 ( 0.000 -0.000 32.985) 32.985 2.606 ( -0.000 0.000 -5.304) 5.304 2.689 ( -0.000 0.000 -2.262) 2.262 2.689 ( -0.000 0.000 -2.262) 2.262 2.780 ( 0.000 -0.000 1.521) 1.521 3.109 ( 0.000 -0.000 7.575) 7.575 3.109 ( 0.000 -0.000 7.575) 7.575 3.204 ( 0.000 -0.000 3.816) 3.816 3.204 ( 0.000 -0.000 3.816) 3.816 4.111 ( 0.000 -0.000 9.068) 9.068 5.391 ( 0.000 -0.000 1.820) 1.820 5.391 ( 0.000 -0.000 1.820) 1.820 5.424 ( 0.000 -0.000 3.169) 3.169 5.980 ( -0.000 0.000 -0.762) 0.762 5.980 ( -0.000 0.000 -0.762) 0.762 6.331 ( -0.000 0.000 -22.193) 22.193 7.662 ( -0.000 0.000 -5.455) 5.455 7.662 ( -0.000 0.000 -5.455) 5.455 8.047 ( 0.000 -0.000 7.309) 7.309 8.317 ( 0.000 -0.000 3.788) 3.788 8.317 ( 0.000 -0.000 3.788) 3.788 9.383 ( 0.000 -0.000 3.951) 3.951 10.489 ( -0.000 0.000 -0.251) 0.251 11.033 ( 0.000 -0.000 19.884) 19.884 13.720 ( -0.000 0.000 -0.155) 0.155 13.720 ( -0.000 0.000 -0.155) 0.155 14.885 ( -0.000 0.000 -11.569) 11.569 15.349 ( -0.000 0.000 -1.913) 1.913 ======================= Grid point 24 (17/47) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.453 ( -4.368 4.368 19.615) 20.564 1.467 ( -5.247 5.247 19.517) 20.880 2.329 ( -3.878 3.878 25.507) 26.090 2.531 ( 0.565 -0.565 -5.702) 5.758 2.642 ( 1.373 -1.373 -2.759) 3.374 2.672 ( -0.872 0.872 -1.971) 2.325 2.855 ( -4.459 4.459 1.239) 6.427 3.155 ( -2.715 2.715 -1.829) 4.253 3.160 ( -3.250 3.250 -1.856) 4.957 3.326 ( -0.157 0.157 12.290) 12.292 3.326 ( -0.204 0.204 11.838) 11.842 4.120 ( 5.678 -5.678 5.197) 9.564 5.361 ( 2.784 -2.784 1.707) 4.292 5.425 ( -1.078 1.078 1.415) 2.080 5.508 ( -2.351 2.351 2.980) 4.466 5.954 ( 1.049 -1.049 -4.373) 4.618 5.968 ( 0.482 -0.482 -0.356) 0.769 6.134 ( -3.751 3.751 -15.549) 16.430 7.599 ( -0.115 0.115 -5.010) 5.013 7.633 ( -2.829 2.829 -6.346) 7.502 8.031 ( 6.711 -6.711 5.349) 10.894 8.328 ( 2.512 -2.512 3.256) 4.820 8.444 ( -5.119 5.119 6.542) 9.757 9.412 ( 2.145 -2.145 4.916) 5.776 10.529 ( -3.564 3.564 -0.291) 5.049 11.238 ( 3.509 -3.509 20.956) 21.536 13.675 ( 3.119 -3.119 0.309) 4.422 13.697 ( 1.664 -1.664 -0.155) 2.358 14.803 ( -5.257 5.257 -13.527) 15.436 15.322 ( 0.107 -0.107 -2.439) 2.444 ======================= Grid point 25 (18/47) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.783 ( -5.358 5.358 15.540) 17.289 1.811 ( -5.552 5.552 15.575) 17.442 2.444 ( 1.109 -1.109 -5.386) 5.609 2.558 ( 2.610 -2.610 -3.301) 4.951 2.624 ( -1.550 1.550 8.667) 8.939 2.703 ( -1.607 1.607 4.060) 4.653 2.993 ( -6.194 6.194 -0.530) 8.776 3.231 ( -5.455 5.455 -1.277) 7.819 3.271 ( -7.569 7.569 0.234) 10.707 3.443 ( 1.282 -1.282 8.907) 9.090 3.453 ( 1.078 -1.078 10.029) 10.145 3.995 ( 6.433 -6.433 -1.031) 9.156 5.315 ( 2.714 -2.714 1.782) 4.232 5.465 ( -1.411 1.411 0.009) 1.996 5.582 ( -1.332 1.332 1.444) 2.374 5.846 ( -0.086 0.086 -8.188) 8.189 5.948 ( 1.064 -1.064 0.220) 1.520 6.115 ( -2.272 2.272 -3.394) 4.674 7.560 ( -1.080 1.080 -3.651) 3.958 7.631 ( -3.560 3.560 -6.981) 8.608 7.918 ( 6.224 -6.224 3.360) 9.422 8.279 ( 4.363 -4.363 2.407) 6.623 8.668 ( -5.595 5.595 8.362) 11.512 9.394 ( 4.259 -4.259 4.604) 7.582 10.640 ( -5.784 5.784 -0.287) 8.185 11.348 ( 6.857 -6.857 17.793) 20.264 13.615 ( 2.755 -2.755 2.503) 4.631 13.641 ( 2.842 -2.842 -0.124) 4.021 14.792 ( -7.264 7.264 -14.025) 17.385 15.289 ( 0.055 -0.055 -2.505) 2.506 ======================= Grid point 26 (19/47) ======================= q-point: ( 0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.048 ( -3.155 3.155 10.354) 11.274 2.080 ( -3.376 3.376 10.953) 11.949 2.344 ( 2.001 -2.001 -5.133) 5.861 2.448 ( 2.947 -2.947 -3.014) 5.143 2.696 ( -1.028 1.028 2.672) 3.042 2.763 ( 0.999 -0.999 2.610) 2.968 3.120 ( -5.972 5.972 -2.581) 8.832 3.373 ( -6.118 6.118 0.792) 8.688 3.449 ( 2.651 -2.651 2.557) 4.538 3.499 ( 3.090 -3.090 5.720) 7.198 3.507 ( -7.404 7.404 2.812) 10.842 3.819 ( 4.277 -4.277 -5.510) 8.182 5.280 ( 2.168 -2.168 2.240) 3.797 5.485 ( -1.283 1.283 -1.711) 2.494 5.598 ( 0.152 -0.152 -1.013) 1.035 5.800 ( -1.832 1.832 -3.535) 4.383 5.929 ( 1.068 -1.068 1.091) 1.864 6.125 ( 0.585 -0.585 1.506) 1.719 7.567 ( -2.298 2.298 -2.045) 3.840 7.626 ( -2.457 2.457 -6.181) 7.091 7.845 ( 1.993 -1.993 1.480) 3.184 8.185 ( 5.231 -5.231 1.377) 7.525 8.886 ( -3.949 3.949 8.506) 10.175 9.318 ( 5.752 -5.752 2.896) 8.635 10.781 ( -5.963 5.963 -0.180) 8.434 11.329 ( 9.207 -9.207 11.252) 17.208 13.567 ( 3.059 -3.059 -0.070) 4.326 13.615 ( 1.647 -1.647 6.188) 6.612 14.808 ( -7.695 7.695 -13.365) 17.235 15.265 ( -0.317 0.317 -1.937) 1.989 ======================= Grid point 27 (20/47) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.099 ( 5.439 -5.439 1.024) 7.760 2.130 ( 6.408 -6.408 -0.193) 9.064 2.318 ( -3.388 3.388 1.696) 5.083 2.420 ( -2.062 2.062 1.869) 3.463 2.715 ( 2.167 -2.167 0.962) 3.212 2.771 ( 0.089 -0.089 2.681) 2.684 3.215 ( -4.430 4.430 -2.449) 6.727 3.338 ( 3.421 -3.421 -6.070) 7.762 3.441 ( 5.057 -5.057 1.679) 7.347 3.510 ( -3.535 3.535 1.310) 5.167 3.588 ( 5.332 -5.332 0.885) 7.592 3.764 ( -4.827 4.827 -2.133) 7.151 5.267 ( 1.297 -1.297 2.417) 3.034 5.505 ( -2.213 2.213 -1.391) 3.424 5.559 ( 1.182 -1.182 -2.417) 2.939 5.826 ( -2.352 2.352 -1.476) 3.639 5.928 ( 0.220 -0.220 1.410) 1.444 6.130 ( 1.294 -1.294 3.480) 3.932 7.613 ( -2.862 2.862 -0.867) 4.139 7.613 ( -1.634 1.634 -3.136) 3.896 7.853 ( -1.883 1.883 -1.061) 2.867 8.074 ( 4.771 -4.771 0.445) 6.762 9.021 ( 2.793 -2.793 8.359) 9.245 9.217 ( 2.389 -2.389 -0.163) 3.383 10.902 ( -3.925 3.925 -0.033) 5.551 11.192 ( 9.836 -9.836 4.722) 14.690 13.504 ( 1.997 -1.997 -0.018) 2.825 13.670 ( 1.250 -1.250 8.040) 8.232 14.841 ( -7.255 7.255 -10.926) 14.988 15.262 ( -0.980 0.980 -1.026) 1.725 ======================= Grid point 28 (21/47) ======================= q-point: (-0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.894 ( 10.187 -10.187 -1.653) 14.501 1.897 ( 11.049 -11.049 -2.128) 15.771 2.425 ( -3.597 3.597 1.088) 5.202 2.517 ( -3.194 3.194 1.737) 4.839 2.639 ( 4.904 -4.904 -0.936) 6.998 2.770 ( 2.481 -2.481 1.798) 3.942 3.200 ( 1.320 -1.320 -5.575) 5.879 3.261 ( -0.984 0.984 -1.187) 1.829 3.305 ( 6.496 -6.496 -0.512) 9.201 3.421 ( 7.809 -7.809 -0.600) 11.060 3.563 ( 0.230 -0.230 0.792) 0.856 3.833 ( -1.107 1.107 0.498) 1.643 5.274 ( 0.246 -0.246 1.754) 1.788 5.497 ( 1.621 -1.621 -2.047) 3.073 5.553 ( -2.152 2.152 -0.411) 3.071 5.868 ( -2.247 2.247 -0.619) 3.238 5.950 ( -0.831 0.831 0.894) 1.476 6.158 ( -1.570 1.570 1.688) 2.789 7.646 ( -2.524 2.524 0.397) 3.591 7.675 ( -2.723 2.723 -0.052) 3.852 7.885 ( -2.441 2.441 -2.666) 4.361 7.982 ( 2.864 -2.864 -0.222) 4.057 8.913 ( 10.006 -10.006 3.687) 14.623 9.244 ( -2.305 2.305 0.689) 3.331 10.953 ( -0.270 0.270 0.044) 0.384 10.997 ( 8.898 -8.898 0.804) 12.610 13.480 ( -0.080 0.080 0.008) 0.114 13.727 ( 1.129 -1.129 5.574) 5.798 14.897 ( -6.008 6.008 -6.022) 10.414 15.285 ( -1.523 1.523 -0.311) 2.176 ======================= Grid point 29 (22/47) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.578 ( 14.202 -14.202 0.000) 20.085 1.604 ( 13.041 -13.041 0.000) 18.443 2.409 ( 13.826 -13.826 0.000) 19.554 2.518 ( -3.721 3.721 0.000) 5.263 2.599 ( -2.818 2.818 0.000) 3.985 2.731 ( 1.253 -1.253 0.000) 1.772 3.139 ( 6.799 -6.799 0.000) 9.615 3.158 ( 0.046 -0.046 0.000) 0.065 3.225 ( 7.693 -7.693 0.000) 10.880 3.228 ( 3.225 -3.225 0.000) 4.561 3.523 ( 3.281 -3.281 0.000) 4.639 3.838 ( 0.772 -0.772 0.000) 1.092 5.291 ( -0.592 0.592 0.000) 0.837 5.442 ( 1.774 -1.774 0.000) 2.508 5.564 ( 1.342 -1.342 0.000) 1.898 5.916 ( -1.990 1.990 0.000) 2.815 5.981 ( -1.147 1.147 0.000) 1.622 6.272 ( -7.388 7.388 0.000) 10.448 7.724 ( -2.919 2.919 0.000) 4.128 7.737 ( -2.361 2.361 0.000) 3.339 7.907 ( -1.244 1.244 0.000) 1.760 7.943 ( 0.044 -0.044 0.000) 0.062 8.696 ( 9.810 -9.810 0.000) 13.873 9.292 ( -1.207 1.207 0.000) 1.707 10.809 ( 6.998 -6.998 0.000) 9.896 10.914 ( 3.495 -3.495 0.000) 4.943 13.508 ( -2.141 2.141 0.000) 3.027 13.739 ( 0.730 -0.730 0.000) 1.032 14.984 ( -4.291 4.291 0.000) 6.068 15.321 ( -1.539 1.539 0.000) 2.177 ======================= Grid point 34 (23/47) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.637 ( 0.000 -0.000 19.186) 19.186 1.637 ( 0.000 -0.000 19.186) 19.186 2.470 ( -0.000 0.000 -5.789) 5.789 2.590 ( 0.000 -0.000 23.791) 23.791 2.624 ( -0.000 0.000 -3.152) 3.152 2.624 ( -0.000 0.000 -3.152) 3.152 2.817 ( 0.000 -0.000 1.501) 1.501 3.084 ( -0.000 0.000 -3.671) 3.671 3.084 ( -0.000 0.000 -3.671) 3.671 3.480 ( 0.000 -0.000 12.644) 12.644 3.480 ( 0.000 -0.000 12.644) 12.644 4.204 ( -0.000 0.000 -3.365) 3.365 5.429 ( 0.000 -0.000 1.234) 1.234 5.429 ( 0.000 -0.000 1.234) 1.234 5.502 ( 0.000 -0.000 3.114) 3.114 5.864 ( -0.000 0.000 -14.621) 14.621 5.976 ( 0.000 -0.000 0.563) 0.563 5.976 ( 0.000 -0.000 0.563) 0.563 7.537 ( -0.000 0.000 -4.924) 4.924 7.537 ( -0.000 0.000 -4.924) 4.924 8.226 ( 0.000 -0.000 7.276) 7.276 8.394 ( 0.000 -0.000 2.634) 2.634 8.394 ( 0.000 -0.000 2.634) 2.634 9.508 ( 0.000 -0.000 6.283) 6.283 10.482 ( -0.000 0.000 -0.252) 0.252 11.553 ( 0.000 -0.000 23.127) 23.127 13.716 ( -0.000 0.000 -0.153) 0.153 13.716 ( -0.000 0.000 -0.153) 0.153 14.554 ( -0.000 0.000 -16.005) 16.005 15.291 ( -0.000 0.000 -2.798) 2.798 ======================= Grid point 35 (24/47) ======================= q-point: ( 0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.882 ( -2.398 2.398 16.265) 16.615 1.894 ( -3.195 3.195 16.143) 16.764 2.399 ( 0.433 -0.433 -5.019) 5.056 2.567 ( 1.419 -1.419 -3.609) 4.130 2.608 ( -1.857 1.857 -2.777) 3.821 2.823 ( 1.576 -1.576 14.306) 14.479 2.874 ( -3.262 3.262 0.154) 4.616 3.088 ( -4.086 4.086 -2.964) 6.494 3.108 ( -5.546 5.546 -0.431) 7.855 3.596 ( 1.813 -1.813 9.383) 9.728 3.604 ( 1.185 -1.185 9.931) 10.072 4.064 ( 4.009 -4.009 -9.660) 11.201 5.402 ( 2.527 -2.527 1.592) 3.912 5.446 ( -0.457 0.457 0.338) 0.730 5.562 ( -1.515 1.515 1.441) 2.582 5.740 ( -0.629 0.629 -6.946) 7.002 5.978 ( 0.682 -0.682 1.146) 1.498 6.028 ( -3.047 3.047 0.616) 4.353 7.491 ( -0.782 0.782 -3.854) 4.010 7.501 ( -1.603 1.603 -4.604) 5.132 8.140 ( 8.554 -8.554 3.609) 12.624 8.390 ( 2.603 -2.603 1.895) 4.140 8.581 ( -8.015 8.015 4.792) 12.306 9.549 ( 2.898 -2.898 6.058) 7.314 10.523 ( -3.535 3.535 -0.226) 5.004 11.746 ( 6.351 -6.351 20.679) 22.545 13.694 ( 1.649 -1.649 -0.123) 2.336 13.696 ( 1.386 -1.386 1.734) 2.617 14.435 ( -6.081 6.081 -16.914) 18.975 15.258 ( -0.026 0.026 -2.640) 2.641 ======================= Grid point 36 (25/47) ======================= q-point: ( 0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.114 ( -2.502 2.502 11.982) 12.493 2.135 ( -2.838 2.838 11.016) 11.724 2.330 ( 1.134 -1.134 -3.670) 4.005 2.473 ( 2.506 -2.506 -3.997) 5.342 2.651 ( -3.726 3.726 -1.132) 5.390 2.857 ( 3.202 -3.202 4.387) 6.305 2.956 ( -4.833 4.833 -2.211) 7.184 3.211 ( -7.352 7.352 -0.311) 10.403 3.320 ( -8.789 8.789 3.581) 12.934 3.574 ( 5.484 -5.484 -0.301) 7.761 3.647 ( 3.195 -3.195 5.791) 7.345 3.862 ( 3.694 -3.694 -5.792) 7.800 5.364 ( 2.461 -2.461 2.092) 4.060 5.454 ( -0.353 0.353 -0.539) 0.734 5.586 ( -0.167 0.167 -0.728) 0.765 5.719 ( -1.836 1.836 -2.323) 3.484 5.971 ( 1.144 -1.144 1.297) 2.073 6.113 ( -2.767 2.767 1.416) 4.161 7.489 ( -2.031 2.031 -2.179) 3.606 7.498 ( -2.390 2.390 -4.137) 5.343 7.980 ( 6.995 -6.995 1.740) 10.044 8.320 ( 4.610 -4.610 1.099) 6.612 8.823 ( -7.364 7.364 4.576) 11.376 9.509 ( 5.734 -5.734 4.393) 9.223 10.635 ( -5.801 5.801 -0.159) 8.205 11.728 ( 11.664 -11.664 12.765) 20.858 13.638 ( 2.816 -2.816 -0.073) 3.983 13.726 ( 0.612 -0.612 7.080) 7.133 14.421 ( -9.239 9.239 -16.296) 20.887 15.234 ( -0.276 0.276 -1.899) 1.939 ======================= Grid point 37 (26/47) ======================= q-point: (-0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.236 ( 3.057 -3.057 4.738) 6.414 2.245 ( 3.570 -3.570 -1.060) 5.159 2.283 ( -2.164 2.164 3.603) 4.728 2.391 ( -0.693 0.693 -1.608) 1.883 2.744 ( -3.592 3.592 0.848) 5.151 2.814 ( 3.619 -3.619 2.213) 5.575 3.061 ( -5.911 5.911 -1.693) 8.530 3.373 ( 5.805 -5.805 -6.115) 10.237 3.391 ( -6.927 6.927 0.482) 9.808 3.566 ( -8.558 8.558 1.650) 12.214 3.591 ( 5.179 -5.179 1.971) 7.584 3.741 ( 4.685 -4.685 -0.439) 6.640 5.334 ( 2.079 -2.079 1.720) 3.406 5.458 ( -0.758 0.758 -0.458) 1.166 5.561 ( 0.941 -0.941 -1.422) 1.948 5.753 ( -2.388 2.388 -0.883) 3.491 5.957 ( 1.007 -1.007 0.836) 1.651 6.176 ( -0.642 0.642 1.702) 1.929 7.517 ( -2.709 2.709 -2.577) 4.617 7.532 ( -2.948 2.948 -0.771) 4.239 7.870 ( 3.203 -3.203 0.507) 4.558 8.206 ( 5.545 -5.545 0.404) 7.852 9.027 ( -5.818 5.818 3.087) 8.787 9.382 ( 8.057 -8.057 1.789) 11.533 10.778 ( -6.026 6.026 -0.057) 8.522 11.526 ( 13.114 -13.114 4.599) 19.108 13.566 ( 3.031 -3.031 -0.025) 4.287 13.797 ( 1.530 -1.530 7.175) 7.494 14.496 ( -10.614 10.614 -10.274) 18.190 15.229 ( -0.751 0.751 -0.853) 1.362 ======================= Grid point 39 (27/47) ======================= q-point: (-0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.104 ( 8.015 -8.015 0.000) 11.335 2.108 ( 7.393 -7.393 0.000) 10.456 2.359 ( -2.656 2.656 0.000) 3.756 2.452 ( -3.156 3.156 0.000) 4.464 2.737 ( 3.844 -3.844 0.000) 5.436 2.807 ( -0.693 0.693 0.000) 0.980 3.182 ( -4.651 4.651 0.000) 6.578 3.217 ( 3.524 -3.524 0.000) 4.984 3.461 ( 6.419 -6.419 0.000) 9.077 3.526 ( -3.818 3.818 0.000) 5.400 3.598 ( 6.942 -6.942 0.000) 9.818 3.754 ( -5.793 5.793 0.000) 8.193 5.304 ( 1.321 -1.321 0.000) 1.868 5.490 ( -2.239 2.239 0.000) 3.167 5.522 ( 1.450 -1.450 0.000) 2.051 5.806 ( -2.498 2.498 0.000) 3.532 5.947 ( 0.172 -0.172 0.000) 0.244 6.178 ( 1.132 -1.132 0.000) 1.601 7.572 ( -3.185 3.185 0.000) 4.504 7.602 ( -3.158 3.158 0.000) 4.466 7.839 ( -0.293 0.293 0.000) 0.415 8.079 ( 5.040 -5.040 0.000) 7.128 9.168 ( -4.237 4.237 0.000) 5.992 9.175 ( 9.769 -9.769 0.000) 13.815 10.901 ( -3.977 3.977 0.000) 5.624 11.251 ( 11.695 -11.695 0.000) 16.539 13.504 ( 1.981 -1.981 0.000) 2.801 13.799 ( 1.793 -1.793 0.000) 2.535 14.675 ( -9.059 9.059 0.000) 12.812 15.249 ( -1.262 1.262 0.000) 1.785 ======================= Grid point 46 (28/47) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.041 ( 0.000 -0.000 14.454) 14.454 2.041 ( 0.000 -0.000 14.454) 14.454 2.350 ( -0.000 0.000 -3.856) 3.856 2.535 ( -0.000 0.000 -4.531) 4.531 2.535 ( -0.000 0.000 -4.531) 4.531 2.847 ( 0.000 -0.000 0.918) 0.918 2.990 ( -0.000 0.000 -3.744) 3.744 2.990 ( -0.000 0.000 -3.744) 3.744 3.058 ( 0.000 -0.000 15.846) 15.846 3.726 ( 0.000 -0.000 7.478) 7.478 3.726 ( 0.000 -0.000 7.478) 7.478 3.957 ( -0.000 0.000 -14.606) 14.606 5.446 ( 0.000 -0.000 0.275) 0.275 5.446 ( 0.000 -0.000 0.275) 0.275 5.563 ( 0.000 -0.000 1.898) 1.898 5.672 ( -0.000 0.000 -2.905) 2.905 6.002 ( 0.000 -0.000 1.353) 1.353 6.002 ( 0.000 -0.000 1.353) 1.353 7.439 ( -0.000 0.000 -3.097) 3.097 7.439 ( -0.000 0.000 -3.097) 3.097 8.371 ( 0.000 -0.000 4.482) 4.482 8.440 ( 0.000 -0.000 1.252) 1.252 8.440 ( 0.000 -0.000 1.252) 1.252 9.654 ( 0.000 -0.000 5.172) 5.172 10.477 ( -0.000 0.000 -0.156) 0.156 12.078 ( 0.000 -0.000 19.440) 19.440 13.713 ( -0.000 0.000 -0.094) 0.094 13.713 ( -0.000 0.000 -0.094) 0.094 14.162 ( -0.000 0.000 -15.460) 15.460 15.229 ( -0.000 0.000 -2.167) 2.167 ======================= Grid point 47 (29/47) ======================= q-point: ( 0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.206 ( -1.200 1.200 10.235) 10.375 2.208 ( -1.173 1.173 9.081) 9.231 2.312 ( 0.242 -0.242 -1.887) 1.917 2.463 ( 1.165 -1.165 -5.042) 5.304 2.523 ( -3.726 3.726 -3.909) 6.561 2.861 ( -1.339 1.339 -0.805) 2.057 2.946 ( 0.943 -0.943 -0.343) 1.376 3.038 ( -6.090 6.090 -1.036) 8.674 3.247 ( -2.657 2.657 8.398) 9.200 3.681 ( 5.762 -5.762 -5.343) 9.744 3.769 ( 2.033 -2.033 3.637) 4.636 3.844 ( -0.688 0.688 -2.296) 2.494 5.430 ( 1.436 -1.436 0.610) 2.120 5.448 ( -0.023 0.023 -0.001) 0.033 5.581 ( 0.002 -0.002 0.325) 0.325 5.665 ( -1.060 1.060 -0.786) 1.693 6.007 ( 0.725 -0.725 0.880) 1.352 6.053 ( -2.838 2.838 0.882) 4.109 7.423 ( -1.051 1.051 -1.810) 2.343 7.425 ( -1.275 1.275 -1.509) 2.351 8.197 ( 9.435 -9.435 1.187) 13.396 8.419 ( 2.670 -2.670 0.592) 3.822 8.662 ( -9.202 9.202 1.835) 13.142 9.664 ( 3.253 -3.253 2.839) 5.406 10.519 ( -3.527 3.527 -0.084) 4.988 12.139 ( 10.093 -10.093 10.116) 17.495 13.692 ( 1.639 -1.639 -0.046) 2.318 13.780 ( -3.865 3.865 6.049) 8.153 14.048 ( -4.433 4.433 -14.205) 15.527 15.210 ( -0.150 0.150 -1.169) 1.188 ======================= Grid point 48 (30/47) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.271 ( -0.153 0.153 0.000) 0.216 2.296 ( 0.511 -0.511 0.000) 0.723 2.320 ( -2.162 2.162 0.000) 3.057 2.369 ( 3.216 -3.216 0.000) 4.548 2.625 ( -5.877 5.877 0.000) 8.311 2.912 ( 2.629 -2.629 0.000) 3.718 2.922 ( -4.423 4.423 0.000) 6.255 3.209 ( -8.075 8.075 0.000) 11.420 3.393 ( -6.133 6.133 0.000) 8.673 3.483 ( 6.626 -6.626 0.000) 9.371 3.717 ( 4.027 -4.027 0.000) 5.695 3.822 ( 2.078 -2.078 0.000) 2.939 5.394 ( 1.985 -1.985 0.000) 2.807 5.448 ( -0.070 0.070 0.000) 0.099 5.572 ( 0.649 -0.649 0.000) 0.918 5.696 ( -1.877 1.877 0.000) 2.655 5.989 ( 1.165 -1.165 0.000) 1.648 6.136 ( -3.163 3.163 0.000) 4.474 7.446 ( -1.915 1.915 0.000) 2.709 7.462 ( -2.419 2.419 0.000) 3.421 8.000 ( 7.270 -7.270 0.000) 10.282 8.333 ( 4.701 -4.701 0.000) 6.648 8.879 ( -7.916 7.916 0.000) 11.194 9.567 ( 6.185 -6.185 0.000) 8.747 10.633 ( -5.812 5.812 0.000) 8.219 11.890 ( 14.244 -14.244 0.000) 20.144 13.638 ( 2.805 -2.805 0.000) 3.967 13.893 ( 1.860 -1.860 0.000) 2.631 14.134 ( -12.846 12.846 0.000) 18.167 15.210 ( -0.428 0.428 0.000) 0.605 ======================= Grid point 60 (31/47) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.266 ( 0.000 -0.000 0.000) 0.000 2.266 ( 0.000 -0.000 0.000) 0.000 2.302 ( 0.000 -0.000 0.000) 0.000 2.435 ( -0.000 0.000 -0.000) 0.000 2.435 ( -0.000 0.000 -0.000) 0.000 2.858 ( 0.000 -0.000 0.000) 0.000 2.939 ( 0.000 -0.000 0.000) 0.000 2.939 ( 0.000 -0.000 0.000) 0.000 3.296 ( 0.000 -0.000 0.000) 0.000 3.710 ( 0.000 -0.000 0.000) 0.000 3.817 ( 0.000 -0.000 0.000) 0.000 3.817 ( 0.000 -0.000 0.000) 0.000 5.448 ( 0.000 -0.000 0.000) 0.000 5.448 ( 0.000 -0.000 0.000) 0.000 5.586 ( 0.000 -0.000 0.000) 0.000 5.649 ( 0.000 -0.000 0.000) 0.000 6.022 ( 0.000 -0.000 0.000) 0.000 6.022 ( 0.000 -0.000 0.000) 0.000 7.400 ( 0.000 -0.000 0.000) 0.000 7.400 ( 0.000 -0.000 0.000) 0.000 8.426 ( 0.000 -0.000 0.000) 0.000 8.455 ( 0.000 -0.000 0.000) 0.000 8.455 ( 0.000 -0.000 0.000) 0.000 9.720 ( 0.000 -0.000 0.000) 0.000 10.475 ( 0.000 -0.000 0.000) 0.000 12.346 ( -0.000 0.000 -0.000) 0.000 13.712 ( 0.000 -0.000 0.000) 0.000 13.712 ( 0.000 -0.000 0.000) 0.000 13.943 ( 0.000 -0.000 0.000) 0.000 15.201 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 132 (32/47) ======================= q-point: ( 0.30 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.274 ( 0.000 10.332 19.517) 22.083 1.307 ( 0.000 11.487 18.496) 21.773 2.074 ( 0.000 12.220 26.983) 29.621 2.584 ( -0.000 -1.834 -4.986) 5.312 2.659 ( -0.000 -2.093 -2.283) 3.097 2.704 ( -0.000 1.037 -1.436) 1.771 2.894 ( 0.000 8.831 1.277) 8.922 3.133 ( 0.000 2.093 8.092) 8.358 3.154 ( 0.000 2.838 9.202) 9.630 3.191 ( 0.000 -1.064 3.861) 4.005 3.323 ( 0.000 9.499 -1.436) 9.607 3.968 ( 0.000 -9.034 9.518) 13.122 5.329 ( -0.000 -2.524 0.860) 2.667 5.405 ( 0.000 1.179 1.794) 2.146 5.499 ( 0.000 3.579 3.153) 4.769 5.960 ( -0.000 -1.530 -1.067) 1.865 5.990 ( -0.000 0.207 -1.827) 1.839 6.368 ( -0.000 0.460 -18.405) 18.410 7.682 ( -0.000 1.575 -6.080) 6.281 7.740 ( -0.000 6.264 -7.613) 9.859 7.918 ( -0.000 -7.865 4.525) 9.074 8.177 ( -0.000 -10.246 6.228) 11.990 8.464 ( 0.000 9.273 6.868) 11.540 9.345 ( 0.000 -2.654 2.871) 3.910 10.580 ( 0.000 7.577 -0.401) 7.588 10.973 ( 0.000 -3.932 17.764) 18.194 13.612 ( -0.000 -6.196 -0.473) 6.214 13.725 ( 0.000 0.417 0.080) 0.425 14.978 ( -0.000 4.296 -9.847) 10.743 15.345 ( -0.000 -0.476 -1.858) 1.918 ======================= Grid point 133 (33/47) ======================= q-point: ( 0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.635 ( -3.322 10.207 15.955) 19.230 1.658 ( -3.240 9.580 15.477) 18.488 2.470 ( -1.058 4.529 10.100) 11.120 2.509 ( -1.835 0.881 0.395) 2.073 2.591 ( 1.617 -2.788 -2.770) 4.250 2.707 ( 0.958 2.172 0.359) 2.401 3.038 ( -2.885 9.830 -0.175) 10.246 3.201 ( -5.348 2.554 0.029) 5.926 3.273 ( -1.333 0.985 5.595) 5.835 3.330 ( 0.030 0.911 12.908) 12.941 3.423 ( 0.258 9.251 -0.666) 9.278 3.933 ( 2.960 -7.812 5.196) 9.839 5.297 ( 1.958 -2.101 0.941) 3.022 5.456 ( -2.003 1.602 1.256) 2.855 5.565 ( -0.535 1.419 1.491) 2.127 5.925 ( 0.099 -2.048 -1.802) 2.729 5.947 ( 0.427 -0.172 -4.280) 4.305 6.205 ( -0.086 0.174 -9.249) 9.251 7.621 ( 0.567 1.479 -5.404) 5.631 7.745 ( -1.886 5.988 -7.390) 9.696 7.847 ( 2.123 -7.102 2.869) 7.949 8.145 ( -2.184 -10.038 5.324) 11.570 8.662 ( 2.181 10.725 8.764) 14.021 9.329 ( 1.500 -4.215 2.652) 5.201 10.693 ( -1.968 9.992 -0.666) 10.206 11.108 ( 1.780 -6.381 16.555) 17.831 13.542 ( 0.015 -4.932 0.464) 4.954 13.703 ( 4.973 0.788 0.363) 5.048 14.930 ( -4.981 3.016 -10.601) 12.095 15.313 ( -0.071 -0.740 -2.195) 2.317 ======================= Grid point 134 (34/47) ======================= q-point: ( 0.50 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.946 ( -2.802 7.473 11.397) 13.914 1.961 ( -3.289 6.846 11.846) 14.072 2.396 ( 1.304 -2.866 -5.041) 5.944 2.488 ( 3.222 -3.168 -3.190) 5.531 2.665 ( -0.934 1.916 3.704) 4.273 2.746 ( 1.742 1.770 2.789) 3.734 3.173 ( -4.398 8.108 -2.169) 9.476 3.328 ( -2.548 -2.817 2.612) 4.610 3.352 ( -6.150 3.314 3.905) 8.004 3.469 ( 2.386 2.531 8.871) 9.529 3.515 ( -1.114 5.571 0.082) 5.682 3.847 ( 1.643 -4.483 -2.212) 5.263 5.264 ( 2.368 -1.192 1.423) 3.009 5.504 ( -1.686 1.778 -0.961) 2.632 5.577 ( -1.766 -1.846 -0.221) 2.565 5.876 ( 0.652 1.369 -3.370) 3.696 5.901 ( -0.264 -1.673 -1.732) 2.422 6.137 ( 2.616 -0.678 -0.078) 2.703 7.588 ( -1.896 1.167 -4.115) 4.678 7.716 ( 1.531 -0.717 -2.563) 3.070 7.821 ( -2.426 1.570 -2.291) 3.687 8.106 ( 0.048 -7.491 3.871) 8.432 8.860 ( 3.488 9.051 9.463) 13.551 9.272 ( 2.538 -5.169 1.484) 5.946 10.826 ( -2.302 8.915 -1.254) 9.292 11.167 ( 4.143 -6.798 12.777) 15.054 13.514 ( 0.058 -2.771 2.617) 3.812 13.645 ( 7.144 0.849 0.953) 7.257 14.911 ( -8.508 1.487 -10.803) 13.831 15.282 ( -0.449 -0.611 -1.938) 2.081 ======================= Grid point 135 (35/47) ======================= q-point: (-0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.099 ( 3.708 -0.000 3.708) 5.244 2.129 ( 3.998 0.000 3.998) 5.653 2.308 ( -2.018 0.000 -2.018) 2.854 2.408 ( 0.229 0.000 0.229) 0.323 2.710 ( 1.142 0.000 1.142) 1.615 2.748 ( 1.744 -0.000 1.744) 2.467 3.260 ( -2.559 -0.000 -2.559) 3.619 3.311 ( -1.748 0.000 -1.748) 2.472 3.459 ( 2.426 -0.000 2.426) 3.431 3.534 ( 2.536 0.000 2.536) 3.586 3.556 ( 0.756 -0.000 0.756) 1.069 3.778 ( -4.747 -0.000 -4.747) 6.713 5.251 ( 2.042 0.000 2.042) 2.888 5.512 ( -2.156 0.000 -2.156) 3.049 5.579 ( -0.941 -0.000 -0.941) 1.331 5.866 ( -0.747 -0.000 -0.747) 1.057 5.877 ( -0.881 0.000 -0.881) 1.245 6.117 ( 3.651 0.000 3.651) 5.163 7.586 ( -3.720 0.000 -3.720) 5.260 7.679 ( 0.345 -0.000 0.345) 0.487 7.839 ( -3.556 0.000 -3.556) 5.029 8.079 ( 2.570 -0.000 2.570) 3.635 8.969 ( 7.588 0.000 7.589) 10.732 9.217 ( 1.109 -0.000 1.109) 1.569 10.894 ( -1.983 0.000 -1.983) 2.804 11.172 ( 8.098 -0.000 8.098) 11.453 13.521 ( 2.038 0.000 2.038) 2.882 13.603 ( 4.333 0.000 4.333) 6.128 14.907 ( -10.314 0.000 -10.314) 14.586 15.268 ( -1.175 0.000 -1.175) 1.661 ======================= Grid point 144 (36/47) ======================= q-point: ( 0.40 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.718 ( 0.000 6.381 17.399) 18.532 1.734 ( 0.000 6.948 17.065) 18.425 2.455 ( -0.000 -1.170 -5.484) 5.608 2.599 ( -0.000 -2.025 -2.801) 3.456 2.600 ( 0.000 1.363 12.352) 12.426 2.679 ( 0.000 3.656 3.741) 5.231 2.914 ( 0.000 7.286 0.058) 7.286 3.121 ( 0.000 3.299 -1.847) 3.781 3.209 ( 0.000 9.196 -1.882) 9.387 3.448 ( 0.000 -2.164 9.206) 9.457 3.482 ( 0.000 0.243 12.652) 12.655 4.084 ( -0.000 -8.636 -1.892) 8.841 5.361 ( -0.000 -3.397 1.626) 3.767 5.443 ( 0.000 1.130 1.194) 1.644 5.555 ( 0.000 1.930 1.314) 2.335 5.853 ( -0.000 0.451 -9.869) 9.879 5.949 ( -0.000 -2.175 0.266) 2.191 6.081 ( 0.000 5.937 -2.721) 6.531 7.545 ( -0.000 0.649 -5.288) 5.328 7.590 ( -0.000 4.610 -5.151) 6.913 8.021 ( -0.000 -10.554 3.868) 11.240 8.292 ( -0.000 -7.767 3.518) 8.527 8.621 ( 0.000 12.280 6.108) 13.715 9.448 ( 0.000 -4.819 5.524) 7.331 10.570 ( 0.000 7.177 -0.366) 7.186 11.438 ( 0.000 -8.553 20.396) 22.117 13.621 ( -0.000 -5.749 1.392) 5.915 13.727 ( 0.000 0.912 0.099) 0.917 14.675 ( -0.000 7.224 -15.269) 16.892 15.289 ( -0.000 -0.257 -2.662) 2.674 ======================= Grid point 145 (37/47) ======================= q-point: ( 0.50 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.988 ( -1.529 5.872 13.293) 14.612 2.008 ( -1.940 5.552 13.446) 14.676 2.377 ( 0.709 -1.420 -4.585) 4.851 2.521 ( 2.543 -2.543 -3.049) 4.715 2.663 ( -1.505 2.689 -0.020) 3.082 2.794 ( 1.478 -0.601 6.383) 6.579 3.003 ( -3.477 6.980 -2.367) 8.149 3.220 ( -5.163 8.044 1.209) 9.635 3.339 ( -3.026 8.656 1.794) 9.344 3.478 ( 0.149 -4.977 3.002) 5.814 3.605 ( 2.972 0.383 9.445) 9.909 3.907 ( 2.192 -8.193 -6.802) 10.872 5.332 ( 1.623 -2.626 1.720) 3.534 5.469 ( -0.080 1.355 -0.112) 1.362 5.569 ( -1.668 -1.361 -0.552) 2.223 5.791 ( 0.339 3.723 -4.746) 6.042 5.926 ( -0.654 -3.293 0.696) 3.428 6.138 ( 0.390 4.470 1.173) 4.638 7.502 ( -1.782 0.469 -4.428) 4.796 7.603 ( -0.251 6.373 -4.491) 7.801 7.912 ( 2.502 -9.412 2.220) 9.989 8.238 ( -0.244 -8.075 2.613) 8.491 8.845 ( 0.015 12.359 6.350) 13.895 9.422 ( 2.462 -7.360 4.713) 9.080 10.678 ( -2.315 8.931 -0.512) 9.240 11.505 ( 4.388 -11.878 15.581) 20.078 13.599 ( 0.288 -3.576 4.389) 5.669 13.715 ( 4.431 1.288 0.853) 4.692 14.610 ( -6.563 6.175 -15.770) 18.163 15.257 ( -0.244 -0.233 -2.314) 2.338 ======================= Grid point 146 (38/47) ======================= q-point: ( 0.60 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.183 ( 0.793 2.712 7.951) 8.438 2.206 ( -0.442 2.274 8.071) 8.396 2.289 ( 2.114 -1.968 -3.425) 4.480 2.422 ( 2.391 -1.582 -2.275) 3.660 2.727 ( -2.227 2.674 1.200) 3.681 2.788 ( 2.726 -2.628 1.777) 4.183 3.115 ( -4.263 8.343 -2.194) 9.623 3.352 ( -0.821 -8.524 -1.955) 8.784 3.417 ( -4.018 7.086 1.054) 8.214 3.533 ( -6.618 5.769 1.308) 8.876 3.604 ( 6.763 -2.522 0.309) 7.224 3.740 ( 1.916 -4.677 -1.565) 5.291 5.308 ( 1.645 -1.627 1.815) 2.941 5.474 ( 0.006 0.966 -0.656) 1.168 5.561 ( -1.267 -1.435 -1.235) 2.278 5.800 ( 0.118 4.408 -2.053) 4.864 5.904 ( -1.412 -3.993 0.946) 4.339 6.188 ( 2.550 2.260 2.863) 4.450 7.494 ( -3.937 0.040 -3.387) 5.193 7.635 ( 0.752 6.692 -2.661) 7.241 7.822 ( -0.380 -6.012 0.575) 6.052 8.169 ( 2.045 -5.465 1.522) 6.030 9.048 ( 1.175 10.115 5.851) 11.745 9.326 ( 4.448 -8.951 2.512) 10.306 10.803 ( -3.241 6.521 -0.684) 7.314 11.437 ( 8.640 -9.762 8.811) 15.735 13.596 ( 4.676 -0.781 2.474) 5.347 13.709 ( 2.511 -0.495 5.830) 6.367 14.603 ( -11.309 4.552 -13.861) 18.459 15.239 ( -0.847 0.114 -1.471) 1.702 ======================= Grid point 147 (39/47) ======================= q-point: (-0.30 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.132 ( 8.610 -5.700 -0.820) 10.358 2.136 ( 9.516 -5.042 -0.371) 10.776 2.335 ( -3.576 2.045 1.984) 4.573 2.449 ( -2.438 3.299 1.921) 4.529 2.732 ( 2.969 -3.133 0.686) 4.371 2.787 ( -0.911 0.454 1.398) 1.729 3.185 ( -1.453 -7.043 -3.937) 8.198 3.244 ( -0.766 7.161 -2.201) 7.531 3.437 ( 4.600 -8.628 -1.919) 9.965 3.525 ( -1.666 1.266 -0.268) 2.110 3.630 ( 6.871 -2.109 2.893) 7.748 3.734 ( -7.178 5.191 -0.290) 8.863 5.299 ( 1.358 -0.148 1.461) 2.000 5.491 ( -1.206 0.781 0.485) 1.516 5.532 ( 0.315 -0.118 -2.327) 2.351 5.835 ( -0.340 4.016 -0.867) 4.123 5.891 ( -2.918 -4.038 0.697) 5.031 6.193 ( 3.374 -0.135 2.022) 3.936 7.514 ( -5.215 -0.479 -1.809) 5.540 7.690 ( 0.874 6.738 0.551) 6.817 7.782 ( -3.424 -4.594 -1.431) 5.906 8.110 ( 4.302 0.526 0.426) 4.355 9.121 ( 7.206 -8.467 4.312) 11.925 9.235 ( 1.394 5.833 0.025) 5.997 10.862 ( -3.219 -2.758 -0.673) 4.292 11.315 ( 12.698 -0.064 3.337) 13.129 13.544 ( 5.499 0.884 0.298) 5.578 13.754 ( 1.114 -1.857 5.835) 6.223 14.660 ( -13.134 2.487 -7.905) 15.530 15.246 ( -1.612 0.618 -0.561) 1.815 ======================= Grid point 148 (40/47) ======================= q-point: (-0.20 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.909 ( 12.963 -8.890 -0.000) 15.719 1.916 ( 12.994 -7.898 -0.000) 15.207 2.416 ( -4.488 2.086 0.000) 4.949 2.533 ( -2.636 3.354 -0.000) 4.266 2.654 ( 5.860 -3.008 -0.000) 6.587 2.768 ( 2.146 -3.339 0.000) 3.969 3.097 ( -2.672 -6.689 0.000) 7.203 3.263 ( 3.675 -8.721 0.000) 9.464 3.299 ( 2.717 3.952 -0.000) 4.796 3.500 ( 11.975 -1.695 -0.000) 12.095 3.508 ( -1.608 -6.556 0.000) 6.750 3.877 ( -2.209 7.198 -0.000) 7.530 5.301 ( 1.251 1.343 -0.000) 1.835 5.479 ( 1.149 -1.839 0.000) 2.169 5.552 ( -1.808 2.081 -0.000) 2.756 5.880 ( -0.696 3.355 -0.000) 3.426 5.900 ( -5.204 -2.944 0.000) 5.979 6.169 ( 0.311 -1.058 0.000) 1.102 7.564 ( -6.168 -0.913 0.000) 6.235 7.746 ( -5.598 -7.479 0.000) 9.342 7.784 ( 1.992 9.196 -0.000) 9.409 8.097 ( 5.505 6.716 -0.000) 8.684 8.913 ( 8.193 -12.000 0.000) 14.530 9.305 ( 2.319 6.573 -0.000) 6.970 10.799 ( -1.912 -10.881 0.000) 11.048 11.220 ( 15.423 7.894 -0.000) 17.326 13.515 ( 2.838 2.681 -0.000) 3.904 13.757 ( 0.806 -1.606 0.000) 1.797 14.780 ( -12.395 -0.415 0.000) 12.402 15.275 ( -2.155 0.899 0.000) 2.335 ======================= Grid point 155 (41/47) ======================= q-point: ( 0.50 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.082 ( 0.000 3.138 12.753) 13.133 2.098 ( 0.000 4.148 13.126) 13.766 2.343 ( -0.000 -0.595 -3.590) 3.639 2.525 ( -0.000 -1.090 -3.517) 3.682 2.580 ( -0.000 3.472 -3.758) 5.117 2.889 ( 0.000 3.721 -1.874) 4.167 2.923 ( 0.000 -3.348 5.739) 6.644 3.090 ( 0.000 8.050 -0.663) 8.077 3.218 ( 0.000 10.322 4.043) 11.085 3.611 ( -0.000 -8.739 2.691) 9.143 3.727 ( 0.000 0.091 7.415) 7.415 3.899 ( -0.000 -5.061 -9.877) 11.098 5.395 ( -0.000 -3.231 1.095) 3.411 5.459 ( 0.000 1.018 0.211) 1.040 5.569 ( -0.000 -0.712 0.280) 0.765 5.705 ( 0.000 3.117 -2.576) 4.043 5.970 ( -0.000 -2.624 1.217) 2.893 6.087 ( 0.000 6.090 1.377) 6.244 7.440 ( -0.000 0.146 -3.270) 3.273 7.493 ( 0.000 4.504 -3.005) 5.414 8.092 ( -0.000 -12.319 2.034) 12.486 8.349 ( -0.000 -6.841 1.475) 6.999 8.740 ( 0.000 14.102 3.699) 14.580 9.580 ( -0.000 -6.050 4.824) 7.737 10.563 ( 0.000 6.901 -0.206) 6.904 11.883 ( 0.000 -14.183 15.440) 20.965 13.695 ( 0.000 -1.440 5.421) 5.609 13.729 ( 0.000 1.339 0.071) 1.341 14.279 ( -0.000 7.827 -17.232) 18.927 15.230 ( -0.000 0.046 -2.037) 2.038 ======================= Grid point 156 (42/47) ======================= q-point: ( 0.60 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.234 ( -1.166 1.380 6.066) 6.329 2.273 ( 0.185 3.396 8.233) 8.908 2.301 ( 1.164 -0.677 -1.117) 1.750 2.441 ( 4.010 -1.206 -3.815) 5.665 2.626 ( -5.307 4.343 -2.143) 7.184 2.897 ( 2.926 -1.636 1.954) 3.880 2.957 ( -2.795 5.073 -0.442) 5.809 3.243 ( -4.747 10.818 0.561) 11.827 3.391 ( -3.617 7.997 1.891) 8.978 3.455 ( 1.029 -11.544 -4.506) 12.435 3.721 ( 4.939 -4.323 -0.206) 6.567 3.802 ( -0.071 -2.523 1.167) 2.780 5.365 ( 0.428 -3.139 0.805) 3.268 5.467 ( 0.936 1.257 0.059) 1.569 5.558 ( -0.716 -1.753 -0.302) 1.917 5.730 ( 0.014 4.166 -0.988) 4.281 5.949 ( -0.784 -3.745 0.766) 3.902 6.178 ( 0.396 6.033 1.301) 6.184 7.424 ( -2.225 0.010 -1.847) 2.892 7.530 ( 0.089 6.406 -1.600) 6.603 7.948 ( 2.584 -10.370 0.742) 10.713 8.276 ( 0.466 -7.362 0.726) 7.412 8.951 ( -0.958 13.332 2.322) 13.566 9.517 ( 3.002 -8.834 2.448) 9.646 10.670 ( -2.504 8.316 -0.179) 8.687 11.784 ( 6.535 -16.382 6.626) 18.841 13.690 ( 6.719 1.004 1.187) 6.897 13.809 ( -1.191 -0.932 8.384) 8.519 14.229 ( -9.143 8.212 -14.380) 18.916 15.215 ( -0.384 0.171 -1.014) 1.098 ======================= Grid point 157 (43/47) ======================= q-point: (-0.30 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.242 ( 3.407 -2.377 -0.000) 4.154 2.298 ( 8.168 -3.249 -0.000) 8.791 2.303 ( -1.398 0.828 0.000) 1.625 2.392 ( -1.831 3.603 -0.000) 4.042 2.726 ( -5.576 2.061 0.000) 5.945 2.835 ( 4.426 -2.982 -0.000) 5.337 3.089 ( -3.793 9.476 -0.000) 10.207 3.267 ( 0.970 -10.445 0.000) 10.490 3.428 ( -3.805 9.261 -0.000) 10.012 3.556 ( -8.521 5.526 0.000) 10.155 3.586 ( 4.296 -8.341 0.000) 9.382 3.757 ( 5.037 -2.048 -0.000) 5.437 5.332 ( 0.567 -2.112 0.000) 2.187 5.474 ( 0.770 1.820 -0.000) 1.976 5.537 ( -0.104 -1.939 0.000) 1.941 5.776 ( -0.098 4.402 -0.000) 4.404 5.919 ( -1.599 -4.249 0.000) 4.540 6.228 ( 2.277 2.943 -0.000) 3.721 7.450 ( -4.073 -0.158 0.000) 4.076 7.603 ( 0.358 7.826 -0.000) 7.834 7.829 ( 0.064 -7.235 0.000) 7.236 8.186 ( 2.574 -5.084 0.000) 5.699 9.120 ( -0.100 11.353 -0.000) 11.354 9.361 ( 5.573 -10.831 0.000) 12.181 10.795 ( -3.568 5.711 -0.000) 6.734 11.547 ( 10.539 -11.028 0.000) 15.255 13.618 ( 7.619 0.704 -0.000) 7.651 13.836 ( 1.217 -2.701 0.000) 2.963 14.383 ( -14.303 6.811 0.000) 15.842 15.220 ( -1.008 0.407 0.000) 1.087 ======================= Grid point 166 (44/47) ======================= q-point: (-0.40 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.263 ( -0.000 -0.183 0.000) 0.183 2.295 ( 0.000 2.365 0.000) 2.365 2.305 ( 0.000 0.221 0.000) 0.221 2.453 ( 0.000 0.870 -0.000) 0.870 2.499 ( 0.000 4.666 -0.000) 4.666 2.858 ( 0.000 2.279 0.000) 2.279 2.970 ( 0.000 0.658 0.000) 0.658 3.084 ( 0.000 9.996 0.000) 9.996 3.324 ( 0.000 3.712 0.000) 3.712 3.558 ( -0.000 -10.317 -0.000) 10.317 3.803 ( -0.000 -3.247 0.000) 3.247 3.817 ( 0.000 0.003 0.000) 0.003 5.409 ( -0.000 -2.987 0.000) 2.987 5.460 ( 0.000 0.940 0.000) 0.940 5.573 ( -0.000 -1.312 0.000) 1.312 5.681 ( 0.000 2.985 0.000) 2.985 5.988 ( -0.000 -2.753 0.000) 2.753 6.108 ( 0.000 6.423 0.000) 6.423 7.400 ( -0.000 -0.016 0.000) 0.016 7.455 ( 0.000 4.532 0.000) 4.532 8.116 ( -0.000 -12.880 0.000) 12.880 8.366 ( -0.000 -6.652 0.000) 6.652 8.786 ( 0.000 14.665 0.000) 14.665 9.642 ( -0.000 -6.415 0.000) 6.415 10.561 ( 0.000 6.812 0.000) 6.812 12.084 ( -0.000 -17.991 0.000) 17.991 13.730 ( 0.000 1.510 0.000) 1.510 13.901 ( 0.000 12.070 -0.000) 12.070 13.916 ( -0.000 -2.134 0.000) 2.134 15.204 ( 0.000 0.192 0.000) 0.192 ======================= Grid point 262 (45/47) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.168 ( -0.000 3.678 8.320) 9.096 2.205 ( 0.000 4.463 10.859) 11.741 2.324 ( 0.000 -0.890 -2.770) 2.909 2.475 ( 0.000 -3.044 -2.196) 3.754 2.680 ( 0.000 4.449 -2.656) 5.181 2.845 ( 0.000 -2.922 4.244) 5.153 3.034 ( -0.000 8.419 -2.340) 8.738 3.335 ( -0.000 11.585 2.287) 11.809 3.345 ( 0.000 -10.506 -0.280) 10.510 3.469 ( 0.000 5.991 -1.816) 6.260 3.724 ( 0.000 -9.009 -7.308) 11.601 3.732 ( -0.000 0.443 6.999) 7.013 5.328 ( 0.000 -1.795 0.723) 1.935 5.492 ( -0.000 1.736 0.022) 1.737 5.526 ( -0.000 -2.351 0.035) 2.351 5.807 ( -0.000 4.908 -2.361) 5.446 5.885 ( -0.000 -4.375 0.781) 4.445 6.221 ( 0.000 3.756 2.702) 4.627 7.445 ( -0.000 0.212 -3.681) 3.687 7.644 ( -0.000 7.829 -2.996) 8.382 7.821 ( 0.000 -10.401 1.058) 10.454 8.185 ( 0.000 -5.017 2.152) 5.459 9.070 ( 0.000 13.375 4.726) 14.185 9.382 ( 0.000 -10.172 3.419) 10.732 10.763 ( 0.000 7.982 -1.022) 8.047 11.546 ( 0.000 -10.774 10.736) 15.210 13.653 ( 0.000 -1.880 8.842) 9.040 13.774 ( -0.000 2.383 0.541) 2.444 14.428 ( -0.000 3.024 -16.309) 16.587 15.228 ( 0.000 -0.219 -1.627) 1.642 ======================= Grid point 263 (46/47) ======================= q-point: (-0.30 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.258 ( 0.098 0.000 0.098) 0.138 2.286 ( 2.009 0.000 2.009) 2.841 2.334 ( 4.841 -0.000 4.841) 6.846 2.411 ( -0.134 0.000 -0.134) 0.190 2.695 ( -3.406 0.000 -3.406) 4.817 2.846 ( 3.904 -0.000 3.904) 5.521 3.152 ( -1.629 -0.000 -1.629) 2.303 3.186 ( -3.418 0.000 -3.418) 4.834 3.491 ( -0.007 0.000 -0.007) 0.009 3.526 ( -1.104 0.000 -1.104) 1.562 3.532 ( -1.905 -0.000 -1.905) 2.694 3.780 ( 2.892 -0.000 2.892) 4.090 5.320 ( 0.342 0.000 0.342) 0.483 5.494 ( 1.064 0.000 1.064) 1.505 5.523 ( -0.989 -0.000 -0.989) 1.399 5.842 ( -0.194 -0.000 -0.194) 0.275 5.844 ( -0.340 0.000 -0.340) 0.481 6.264 ( 1.830 0.000 1.830) 2.588 7.424 ( -2.064 0.000 -2.064) 2.918 7.706 ( 0.503 -0.000 0.503) 0.711 7.728 ( -1.276 0.000 -1.276) 1.804 8.169 ( 0.970 0.000 0.970) 1.372 9.247 ( 3.267 0.000 3.267) 4.621 9.274 ( 0.910 -0.000 0.910) 1.288 10.811 ( -1.098 0.000 -1.098) 1.552 11.539 ( 5.237 -0.000 5.237) 7.406 13.712 ( 5.927 0.000 5.927) 8.382 13.786 ( 2.413 -0.000 2.413) 3.412 14.338 ( -11.362 0.000 -11.362) 16.068 15.216 ( -0.721 0.000 -0.721) 1.020 ======================= Grid point 274 (47/47) ======================= q-point: (-0.30 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 0.00e+00 1.97e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.260 ( -0.000 -0.093 0.000) 0.093 2.310 ( 0.000 0.116 0.000) 0.116 2.368 ( 0.000 3.452 0.000) 3.452 2.440 ( -0.000 -2.136 -0.000) 2.136 2.613 ( 0.000 3.803 -0.000) 3.803 2.926 ( -0.000 -2.850 0.000) 2.850 3.002 ( 0.000 9.622 0.000) 9.622 3.277 ( -0.000 -12.547 -0.000) 12.547 3.364 ( 0.000 12.688 0.000) 12.688 3.459 ( 0.000 4.881 0.000) 4.881 3.642 ( -0.000 -9.934 0.000) 9.934 3.817 ( 0.000 0.002 0.000) 0.002 5.336 ( -0.000 -2.235 0.000) 2.235 5.490 ( 0.000 1.580 0.000) 1.580 5.532 ( -0.000 -1.888 0.000) 1.888 5.780 ( 0.000 4.936 0.000) 4.936 5.898 ( -0.000 -4.655 0.000) 4.655 6.258 ( 0.000 4.438 0.000) 4.438 7.400 ( -0.000 -0.010 0.000) 0.010 7.607 ( 0.000 8.105 0.000) 8.105 7.833 ( -0.000 -10.819 0.000) 10.819 8.209 ( -0.000 -4.671 0.000) 4.671 9.127 ( 0.000 13.844 0.000) 13.844 9.429 ( -0.000 -11.215 0.000) 11.215 10.751 ( 0.000 7.021 0.000) 7.021 11.681 ( -0.000 -12.154 0.000) 12.154 13.781 ( 0.000 2.699 0.000) 2.699 13.852 ( -0.000 -3.079 0.000) 3.079 14.133 ( 0.000 5.723 0.000) 5.723 15.207 ( 0.000 0.068 0.000) 0.068 =================== 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 3/30000 10.0 1050.338 1050.338 1050.338 -0.000 0.000 0.000 3/30000 20.0 133.336 133.336 133.336 -0.000 -0.000 0.000 3/30000 30.0 52.888 52.888 52.888 -0.000 -0.000 0.000 3/30000 40.0 30.024 30.024 30.024 -0.000 -0.000 0.000 3/30000 50.0 19.994 19.994 19.994 -0.000 -0.000 0.000 3/30000 60.0 14.718 14.718 14.718 -0.000 -0.000 0.000 3/30000 70.0 11.577 11.577 11.577 -0.000 -0.000 0.000 3/30000 80.0 9.530 9.530 9.530 -0.000 -0.000 0.000 3/30000 90.0 8.102 8.102 8.102 -0.000 -0.000 0.000 3/30000 100.0 7.052 7.052 7.052 -0.000 -0.000 0.000 3/30000 110.0 6.249 6.249 6.249 -0.000 -0.000 0.000 3/30000 120.0 5.613 5.613 5.613 -0.000 -0.000 0.000 3/30000 130.0 5.098 5.098 5.098 -0.000 -0.000 0.000 3/30000 140.0 4.672 4.672 4.672 -0.000 -0.000 0.000 3/30000 150.0 4.313 4.313 4.313 -0.000 -0.000 0.000 3/30000 160.0 4.006 4.006 4.006 -0.000 -0.000 0.000 3/30000 170.0 3.741 3.741 3.741 -0.000 -0.000 0.000 3/30000 180.0 3.510 3.510 3.510 -0.000 -0.000 0.000 3/30000 190.0 3.306 3.306 3.306 -0.000 -0.000 0.000 3/30000 200.0 3.125 3.125 3.125 -0.000 -0.000 0.000 3/30000 210.0 2.964 2.964 2.964 -0.000 -0.000 0.000 3/30000 220.0 2.818 2.818 2.818 -0.000 -0.000 0.000 3/30000 230.0 2.687 2.687 2.687 -0.000 -0.000 0.000 3/30000 240.0 2.567 2.567 2.567 -0.000 -0.000 0.000 3/30000 250.0 2.458 2.458 2.458 -0.000 -0.000 0.000 3/30000 260.0 2.358 2.358 2.358 -0.000 -0.000 0.000 3/30000 270.0 2.266 2.266 2.266 -0.000 -0.000 0.000 3/30000 280.0 2.181 2.181 2.181 -0.000 -0.000 0.000 3/30000 290.0 2.102 2.102 2.102 -0.000 -0.000 0.000 3/30000 300.0 2.029 2.029 2.029 -0.000 -0.000 0.000 3/30000 310.0 1.961 1.961 1.961 -0.000 -0.000 0.000 3/30000 320.0 1.897 1.897 1.897 -0.000 -0.000 0.000 3/30000 330.0 1.838 1.838 1.838 -0.000 -0.000 0.000 3/30000 340.0 1.782 1.782 1.782 -0.000 -0.000 0.000 3/30000 350.0 1.729 1.729 1.729 -0.000 -0.000 0.000 3/30000 360.0 1.680 1.680 1.680 -0.000 -0.000 0.000 3/30000 370.0 1.633 1.633 1.633 -0.000 -0.000 0.000 3/30000 380.0 1.589 1.589 1.589 -0.000 -0.000 0.000 3/30000 390.0 1.547 1.547 1.547 -0.000 -0.000 0.000 3/30000 400.0 1.507 1.507 1.507 -0.000 -0.000 0.000 3/30000 410.0 1.470 1.470 1.470 -0.000 -0.000 0.000 3/30000 420.0 1.434 1.434 1.434 -0.000 -0.000 0.000 3/30000 430.0 1.400 1.400 1.400 -0.000 -0.000 0.000 3/30000 440.0 1.368 1.368 1.368 -0.000 -0.000 0.000 3/30000 450.0 1.337 1.337 1.337 -0.000 -0.000 0.000 3/30000 460.0 1.307 1.307 1.307 -0.000 -0.000 0.000 3/30000 470.0 1.279 1.279 1.279 -0.000 -0.000 0.000 3/30000 480.0 1.252 1.252 1.252 -0.000 -0.000 0.000 3/30000 490.0 1.226 1.226 1.226 -0.000 -0.000 0.000 3/30000 500.0 1.201 1.201 1.201 -0.000 -0.000 0.000 3/30000 510.0 1.177 1.177 1.177 -0.000 -0.000 0.000 3/30000 520.0 1.154 1.154 1.154 -0.000 -0.000 0.000 3/30000 530.0 1.132 1.132 1.132 -0.000 -0.000 0.000 3/30000 540.0 1.111 1.111 1.111 -0.000 -0.000 0.000 3/30000 550.0 1.090 1.090 1.090 -0.000 -0.000 0.000 3/30000 560.0 1.070 1.070 1.070 -0.000 -0.000 0.000 3/30000 570.0 1.051 1.051 1.051 -0.000 -0.000 0.000 3/30000 580.0 1.033 1.033 1.033 -0.000 -0.000 0.000 3/30000 590.0 1.015 1.015 1.015 -0.000 -0.000 0.000 3/30000 600.0 0.998 0.998 0.998 -0.000 -0.000 0.000 3/30000 610.0 0.982 0.982 0.982 -0.000 -0.000 0.000 3/30000 620.0 0.966 0.966 0.966 -0.000 -0.000 0.000 3/30000 630.0 0.950 0.950 0.950 -0.000 -0.000 0.000 3/30000 640.0 0.935 0.935 0.935 -0.000 -0.000 0.000 3/30000 650.0 0.921 0.921 0.921 -0.000 -0.000 0.000 3/30000 660.0 0.907 0.907 0.907 -0.000 -0.000 0.000 3/30000 670.0 0.893 0.893 0.893 -0.000 -0.000 0.000 3/30000 680.0 0.880 0.880 0.880 -0.000 -0.000 0.000 3/30000 690.0 0.867 0.867 0.867 -0.000 -0.000 0.000 3/30000 700.0 0.854 0.854 0.854 -0.000 -0.000 0.000 3/30000 710.0 0.842 0.842 0.842 -0.000 -0.000 0.000 3/30000 720.0 0.831 0.831 0.831 -0.000 -0.000 0.000 3/30000 730.0 0.819 0.819 0.819 -0.000 -0.000 0.000 3/30000 740.0 0.808 0.808 0.808 -0.000 -0.000 0.000 3/30000 750.0 0.797 0.797 0.797 -0.000 -0.000 0.000 3/30000 760.0 0.787 0.787 0.787 -0.000 -0.000 0.000 3/30000 770.0 0.776 0.776 0.776 -0.000 -0.000 0.000 3/30000 780.0 0.766 0.766 0.766 -0.000 -0.000 0.000 3/30000 790.0 0.756 0.756 0.756 -0.000 -0.000 0.000 3/30000 800.0 0.747 0.747 0.747 -0.000 -0.000 0.000 3/30000 810.0 0.738 0.738 0.738 -0.000 -0.000 0.000 3/30000 820.0 0.729 0.729 0.729 -0.000 -0.000 0.000 3/30000 830.0 0.720 0.720 0.720 -0.000 -0.000 0.000 3/30000 840.0 0.711 0.711 0.711 -0.000 -0.000 0.000 3/30000 850.0 0.703 0.703 0.703 -0.000 -0.000 0.000 3/30000 860.0 0.695 0.695 0.695 -0.000 -0.000 0.000 3/30000 870.0 0.687 0.687 0.687 -0.000 -0.000 0.000 3/30000 880.0 0.679 0.679 0.679 -0.000 -0.000 0.000 3/30000 890.0 0.671 0.671 0.671 -0.000 -0.000 0.000 3/30000 900.0 0.664 0.664 0.664 -0.000 -0.000 0.000 3/30000 910.0 0.656 0.656 0.656 -0.000 -0.000 0.000 3/30000 920.0 0.649 0.649 0.649 -0.000 -0.000 0.000 3/30000 930.0 0.642 0.642 0.642 -0.000 -0.000 0.000 3/30000 940.0 0.635 0.635 0.635 -0.000 -0.000 0.000 3/30000 950.0 0.628 0.628 0.628 -0.000 -0.000 0.000 3/30000 960.0 0.622 0.622 0.622 -0.000 -0.000 0.000 3/30000 970.0 0.615 0.615 0.615 -0.000 -0.000 0.000 3/30000 980.0 0.609 0.609 0.609 -0.000 -0.000 0.000 3/30000 990.0 0.603 0.603 0.603 -0.000 -0.000 0.000 3/30000 1000.0 0.597 0.597 0.597 -0.000 -0.000 0.000 3/30000 Thermal conductivity related properties were written into "kappa-m101010.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 04:51:07]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|