----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 00:19:18]------------------------- 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 4.480176619999999 4.480176619999999 b 4.480176619999999 0.000000000000000 4.480176619999999 c 4.480176619999999 4.480176619999999 0.000000000000000 Atomic positions (fractional): *1 F 0.26081616860782 0.73918383139218 0.26081616860782 18.998 2 F 0.73918383139218 0.26081616860782 0.26081616860782 18.998 3 F 0.26081616860782 0.73918383139218 0.73918383139218 18.998 4 F 0.26081616860782 0.26081616860782 0.73918383139218 18.998 5 F 0.73918383139218 0.26081616860782 0.73918383139218 18.998 6 F 0.73918383139218 0.73918383139218 0.26081616860782 18.998 *7 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 *8 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 9 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 *10 Er 0.50000000000000 0.50000000000000 0.50000000000000 167.259 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.960353239999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.960353239999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.960353239999998 Atomic positions (fractional): *1 F 0.50000000000000 0.76081616860782 0.00000000000000 18.998 > 1 2 F 0.26081616860782 0.00000000000000 0.00000000000000 18.998 > 2 3 F 0.73918383139218 0.00000000000000 0.00000000000000 18.998 > 3 4 F 0.50000000000000 0.00000000000000 0.76081616860782 18.998 > 4 5 F 0.50000000000000 0.23918383139218 0.00000000000000 18.998 > 5 6 F 0.00000000000000 0.00000000000000 0.73918383139218 18.998 > 6 7 F 0.50000000000000 0.26081616860782 0.50000000000000 18.998 > 1 8 F 0.26081616860782 0.50000000000000 0.50000000000000 18.998 > 2 9 F 0.73918383139218 0.50000000000000 0.50000000000000 18.998 > 3 10 F 0.50000000000000 0.50000000000000 0.26081616860782 18.998 > 4 11 F 0.50000000000000 0.73918383139218 0.50000000000000 18.998 > 5 12 F 0.00000000000000 0.50000000000000 0.23918383139218 18.998 > 6 13 F 0.00000000000000 0.76081616860782 0.50000000000000 18.998 > 1 14 F 0.76081616860782 0.00000000000000 0.50000000000000 18.998 > 2 15 F 0.23918383139218 0.00000000000000 0.50000000000000 18.998 > 3 16 F 0.00000000000000 0.00000000000000 0.26081616860782 18.998 > 4 17 F 0.00000000000000 0.23918383139218 0.50000000000000 18.998 > 5 18 F 0.50000000000000 0.00000000000000 0.23918383139218 18.998 > 6 19 F 0.00000000000000 0.26081616860782 0.00000000000000 18.998 > 1 20 F 0.76081616860782 0.50000000000000 0.00000000000000 18.998 > 2 21 F 0.23918383139218 0.50000000000000 0.00000000000000 18.998 > 3 22 F 0.00000000000000 0.50000000000000 0.76081616860782 18.998 > 4 23 F 0.00000000000000 0.73918383139218 0.00000000000000 18.998 > 5 24 F 0.50000000000000 0.50000000000000 0.73918383139218 18.998 > 6 *25 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 7 26 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 7 27 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 7 28 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 7 *29 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 8 30 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 9 31 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 8 32 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 9 33 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 8 34 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 9 35 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 8 36 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 9 *37 Er 0.50000000000000 0.00000000000000 0.00000000000000 167.259 > 10 38 Er 0.50000000000000 0.50000000000000 0.50000000000000 167.259 > 10 39 Er 0.00000000000000 0.00000000000000 0.50000000000000 167.259 > 10 40 Er 0.00000000000000 0.50000000000000 0.00000000000000 167.259 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 8.960353239999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.960353239999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.960353239999998 Atomic positions (fractional): *1 F 0.50000000000000 0.76081616860782 0.00000000000000 18.998 > 1 2 F 0.26081616860782 0.00000000000000 0.00000000000000 18.998 > 2 3 F 0.73918383139218 0.00000000000000 0.00000000000000 18.998 > 3 4 F 0.50000000000000 0.00000000000000 0.76081616860782 18.998 > 4 5 F 0.50000000000000 0.23918383139218 0.00000000000000 18.998 > 5 6 F 0.00000000000000 0.00000000000000 0.73918383139218 18.998 > 6 7 F 0.50000000000000 0.26081616860782 0.50000000000000 18.998 > 1 8 F 0.26081616860782 0.50000000000000 0.50000000000000 18.998 > 2 9 F 0.73918383139218 0.50000000000000 0.50000000000000 18.998 > 3 10 F 0.50000000000000 0.50000000000000 0.26081616860782 18.998 > 4 11 F 0.50000000000000 0.73918383139218 0.50000000000000 18.998 > 5 12 F 0.00000000000000 0.50000000000000 0.23918383139218 18.998 > 6 13 F 0.00000000000000 0.76081616860782 0.50000000000000 18.998 > 1 14 F 0.76081616860782 0.00000000000000 0.50000000000000 18.998 > 2 15 F 0.23918383139218 0.00000000000000 0.50000000000000 18.998 > 3 16 F 0.00000000000000 0.00000000000000 0.26081616860782 18.998 > 4 17 F 0.00000000000000 0.23918383139218 0.50000000000000 18.998 > 5 18 F 0.50000000000000 0.00000000000000 0.23918383139218 18.998 > 6 19 F 0.00000000000000 0.26081616860782 0.00000000000000 18.998 > 1 20 F 0.76081616860782 0.50000000000000 0.00000000000000 18.998 > 2 21 F 0.23918383139218 0.50000000000000 0.00000000000000 18.998 > 3 22 F 0.00000000000000 0.50000000000000 0.76081616860782 18.998 > 4 23 F 0.00000000000000 0.73918383139218 0.00000000000000 18.998 > 5 24 F 0.50000000000000 0.50000000000000 0.73918383139218 18.998 > 6 *25 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 7 26 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 7 27 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 7 28 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 7 *29 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 8 30 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 9 31 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 8 32 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 9 33 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 8 34 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 9 35 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 8 36 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 9 *37 Er 0.50000000000000 0.00000000000000 0.00000000000000 167.259 > 10 38 Er 0.50000000000000 0.50000000000000 0.50000000000000 167.259 > 10 39 Er 0.00000000000000 0.00000000000000 0.50000000000000 167.259 > 10 40 Er 0.00000000000000 0.50000000000000 0.00000000000000 167.259 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.3415878 0.0000000 0.0000000 0.0000000 2.3415878 0.0000000 0.0000000 0.0000000 2.3415878 -------------------------- Born effective charges -------------------------- 1 F -1.0491821 0.0000000 0.0000000 0.0000000 -1.5351236 0.0000000 0.0000000 0.0000000 -1.0491821 2 F -1.5351236 0.0000000 0.0000000 0.0000000 -1.0491821 0.0000000 0.0000000 0.0000000 -1.0491821 3 F -1.5351236 0.0000000 0.0000000 0.0000000 -1.0491821 0.0000000 0.0000000 0.0000000 -1.0491821 4 F -1.0491821 0.0000000 0.0000000 0.0000000 -1.0491821 0.0000000 0.0000000 0.0000000 -1.5351236 5 F -1.0491821 0.0000000 0.0000000 0.0000000 -1.5351236 0.0000000 0.0000000 0.0000000 -1.0491821 6 F -1.0491821 0.0000000 0.0000000 0.0000000 -1.0491821 0.0000000 0.0000000 0.0000000 -1.5351236 7 Na 1.1880638 0.0000000 0.0000000 0.0000000 1.1880638 0.0000000 0.0000000 0.0000000 1.1880638 8 Cs 1.3357049 0.0000000 0.0000000 0.0000000 1.3357049 0.0000000 0.0000000 0.0000000 1.3357049 9 Cs 1.3357049 0.0000000 0.0000000 0.0000000 1.3357049 0.0000000 0.0000000 0.0000000 1.3357049 10 Er 3.4075018 0.0000000 0.0000000 0.0000000 3.4075018 0.0000000 0.0000000 0.0000000 3.4075018 ---------------------------------------------------------------------------- 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 (xx) 0.00000000 (xx) 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 (xx) 0.00000000 (xx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 00:19:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:19:21]------------------------- 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 4.480176619999999 4.480176619999999 b 4.480176619999999 0.000000000000000 4.480176619999999 c 4.480176619999999 4.480176619999999 0.000000000000000 Atomic positions (fractional): 1 F 0.26081616860782 0.73918383139218 0.26081616860782 18.998 2 F 0.73918383139218 0.26081616860782 0.26081616860782 18.998 3 F 0.26081616860782 0.73918383139218 0.73918383139218 18.998 4 F 0.26081616860782 0.26081616860782 0.73918383139218 18.998 5 F 0.73918383139218 0.26081616860782 0.73918383139218 18.998 6 F 0.73918383139218 0.73918383139218 0.26081616860782 18.998 7 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 8 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 9 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 10 Er 0.50000000000000 0.50000000000000 0.50000000000000 167.259 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.960353239999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.960353239999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.960353239999998 Atomic positions (fractional): 1 F 0.50000000000000 0.76081616860782 0.00000000000000 18.998 > 1 2 F 0.26081616860782 0.00000000000000 0.00000000000000 18.998 > 2 3 F 0.73918383139218 0.00000000000000 0.00000000000000 18.998 > 3 4 F 0.50000000000000 0.00000000000000 0.76081616860782 18.998 > 4 5 F 0.50000000000000 0.23918383139218 0.00000000000000 18.998 > 5 6 F 0.00000000000000 0.00000000000000 0.73918383139218 18.998 > 6 7 F 0.50000000000000 0.26081616860782 0.50000000000000 18.998 > 1 8 F 0.26081616860782 0.50000000000000 0.50000000000000 18.998 > 2 9 F 0.73918383139218 0.50000000000000 0.50000000000000 18.998 > 3 10 F 0.50000000000000 0.50000000000000 0.26081616860782 18.998 > 4 11 F 0.50000000000000 0.73918383139218 0.50000000000000 18.998 > 5 12 F 0.00000000000000 0.50000000000000 0.23918383139218 18.998 > 6 13 F 0.00000000000000 0.76081616860782 0.50000000000000 18.998 > 1 14 F 0.76081616860782 0.00000000000000 0.50000000000000 18.998 > 2 15 F 0.23918383139218 0.00000000000000 0.50000000000000 18.998 > 3 16 F 0.00000000000000 0.00000000000000 0.26081616860782 18.998 > 4 17 F 0.00000000000000 0.23918383139218 0.50000000000000 18.998 > 5 18 F 0.50000000000000 0.00000000000000 0.23918383139218 18.998 > 6 19 F 0.00000000000000 0.26081616860782 0.00000000000000 18.998 > 1 20 F 0.76081616860782 0.50000000000000 0.00000000000000 18.998 > 2 21 F 0.23918383139218 0.50000000000000 0.00000000000000 18.998 > 3 22 F 0.00000000000000 0.50000000000000 0.76081616860782 18.998 > 4 23 F 0.00000000000000 0.73918383139218 0.00000000000000 18.998 > 5 24 F 0.50000000000000 0.50000000000000 0.73918383139218 18.998 > 6 25 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 25 26 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 25 27 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 25 28 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 25 29 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 29 30 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 30 31 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 29 32 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 30 33 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 29 34 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 30 35 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 29 36 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 30 37 Er 0.50000000000000 0.00000000000000 0.00000000000000 167.259 > 37 38 Er 0.50000000000000 0.50000000000000 0.50000000000000 167.259 > 37 39 Er 0.00000000000000 0.00000000000000 0.50000000000000 167.259 > 37 40 Er 0.00000000000000 0.50000000000000 0.00000000000000 167.259 > 37 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.3415878 0.0000000 0.0000000 0.0000000 2.3415878 0.0000000 0.0000000 0.0000000 2.3415878 -------------------------- Born effective charges -------------------------- 1 F -1.0491821 0.0000000 0.0000000 0.0000000 -1.5351236 0.0000000 0.0000000 0.0000000 -1.0491821 2 F -1.5351236 0.0000000 0.0000000 0.0000000 -1.0491821 0.0000000 0.0000000 0.0000000 -1.0491821 3 F -1.5351236 0.0000000 0.0000000 0.0000000 -1.0491821 0.0000000 0.0000000 0.0000000 -1.0491821 4 F -1.0491821 0.0000000 0.0000000 0.0000000 -1.0491821 0.0000000 0.0000000 0.0000000 -1.5351236 5 F -1.0491821 0.0000000 0.0000000 0.0000000 -1.5351236 0.0000000 0.0000000 0.0000000 -1.0491821 6 F -1.0491821 0.0000000 0.0000000 0.0000000 -1.0491821 0.0000000 0.0000000 0.0000000 -1.5351236 7 Na 1.1880638 0.0000000 0.0000000 0.0000000 1.1880638 0.0000000 0.0000000 0.0000000 1.1880638 8 Cs 1.3357049 0.0000000 0.0000000 0.0000000 1.3357049 0.0000000 0.0000000 0.0000000 1.3357049 9 Cs 1.3357049 0.0000000 0.0000000 0.0000000 1.3357049 0.0000000 0.0000000 0.0000000 1.3357049 10 Er 3.4075018 0.0000000 0.0000000 0.0000000 3.4075018 0.0000000 0.0000000 0.0000000 3.4075018 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 29, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000507 (xyz) -0.00000507 (xyz) -0.00000507 (xyz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 00:19:22]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 00:19:23]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: 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 4.480176619999999 4.480176619999999 b 4.480176619999999 0.000000000000000 4.480176619999999 c 4.480176619999999 4.480176619999999 0.000000000000000 Atomic positions (fractional): 1 F 0.26081616860782 0.73918383139218 0.26081616860782 18.998 2 F 0.73918383139218 0.26081616860782 0.26081616860782 18.998 3 F 0.26081616860782 0.73918383139218 0.73918383139218 18.998 4 F 0.26081616860782 0.26081616860782 0.73918383139218 18.998 5 F 0.73918383139218 0.26081616860782 0.73918383139218 18.998 6 F 0.73918383139218 0.73918383139218 0.26081616860782 18.998 7 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 8 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 9 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 10 Er 0.50000000000000 0.50000000000000 0.50000000000000 167.259 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.960353239999998 0.000000000000000 0.000000000000000 b 0.000000000000000 8.960353239999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.960353239999998 Atomic positions (fractional): 1 F 0.50000000000000 0.76081616860782 0.00000000000000 18.998 > 1 2 F 0.26081616860782 0.00000000000000 0.00000000000000 18.998 > 2 3 F 0.73918383139218 0.00000000000000 0.00000000000000 18.998 > 3 4 F 0.50000000000000 0.00000000000000 0.76081616860782 18.998 > 4 5 F 0.50000000000000 0.23918383139218 0.00000000000000 18.998 > 5 6 F 0.00000000000000 0.00000000000000 0.73918383139218 18.998 > 6 7 F 0.50000000000000 0.26081616860782 0.50000000000000 18.998 > 1 8 F 0.26081616860782 0.50000000000000 0.50000000000000 18.998 > 2 9 F 0.73918383139218 0.50000000000000 0.50000000000000 18.998 > 3 10 F 0.50000000000000 0.50000000000000 0.26081616860782 18.998 > 4 11 F 0.50000000000000 0.73918383139218 0.50000000000000 18.998 > 5 12 F 0.00000000000000 0.50000000000000 0.23918383139218 18.998 > 6 13 F 0.00000000000000 0.76081616860782 0.50000000000000 18.998 > 1 14 F 0.76081616860782 0.00000000000000 0.50000000000000 18.998 > 2 15 F 0.23918383139218 0.00000000000000 0.50000000000000 18.998 > 3 16 F 0.00000000000000 0.00000000000000 0.26081616860782 18.998 > 4 17 F 0.00000000000000 0.23918383139218 0.50000000000000 18.998 > 5 18 F 0.50000000000000 0.00000000000000 0.23918383139218 18.998 > 6 19 F 0.00000000000000 0.26081616860782 0.00000000000000 18.998 > 1 20 F 0.76081616860782 0.50000000000000 0.00000000000000 18.998 > 2 21 F 0.23918383139218 0.50000000000000 0.00000000000000 18.998 > 3 22 F 0.00000000000000 0.50000000000000 0.76081616860782 18.998 > 4 23 F 0.00000000000000 0.73918383139218 0.00000000000000 18.998 > 5 24 F 0.50000000000000 0.50000000000000 0.73918383139218 18.998 > 6 25 Na 0.00000000000000 0.00000000000000 0.00000000000000 22.990 > 25 26 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 25 27 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 25 28 Na 0.50000000000000 0.50000000000000 0.00000000000000 22.990 > 25 29 Cs 0.25000000000000 0.25000000000000 0.75000000000000 132.905 > 29 30 Cs 0.25000000000000 0.75000000000000 0.75000000000000 132.905 > 30 31 Cs 0.25000000000000 0.75000000000000 0.25000000000000 132.905 > 29 32 Cs 0.25000000000000 0.25000000000000 0.25000000000000 132.905 > 30 33 Cs 0.75000000000000 0.25000000000000 0.25000000000000 132.905 > 29 34 Cs 0.75000000000000 0.75000000000000 0.25000000000000 132.905 > 30 35 Cs 0.75000000000000 0.75000000000000 0.75000000000000 132.905 > 29 36 Cs 0.75000000000000 0.25000000000000 0.75000000000000 132.905 > 30 37 Er 0.50000000000000 0.00000000000000 0.00000000000000 167.259 > 37 38 Er 0.50000000000000 0.50000000000000 0.50000000000000 167.259 > 37 39 Er 0.00000000000000 0.00000000000000 0.50000000000000 167.259 > 37 40 Er 0.00000000000000 0.50000000000000 0.00000000000000 167.259 > 37 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.3415878 0.0000000 0.0000000 0.0000000 2.3415878 0.0000000 0.0000000 0.0000000 2.3415878 -------------------------- Born effective charges -------------------------- 1 F -1.0491821 0.0000000 0.0000000 0.0000000 -1.5351236 0.0000000 0.0000000 0.0000000 -1.0491821 2 F -1.5351236 0.0000000 0.0000000 0.0000000 -1.0491821 0.0000000 0.0000000 0.0000000 -1.0491821 3 F -1.5351236 0.0000000 0.0000000 0.0000000 -1.0491821 0.0000000 0.0000000 0.0000000 -1.0491821 4 F -1.0491821 0.0000000 0.0000000 0.0000000 -1.0491821 0.0000000 0.0000000 0.0000000 -1.5351236 5 F -1.0491821 0.0000000 0.0000000 0.0000000 -1.5351236 0.0000000 0.0000000 0.0000000 -1.0491821 6 F -1.0491821 0.0000000 0.0000000 0.0000000 -1.0491821 0.0000000 0.0000000 0.0000000 -1.5351236 7 Na 1.1880638 0.0000000 0.0000000 0.0000000 1.1880638 0.0000000 0.0000000 0.0000000 1.1880638 8 Cs 1.3357049 0.0000000 0.0000000 0.0000000 1.3357049 0.0000000 0.0000000 0.0000000 1.3357049 9 Cs 1.3357049 0.0000000 0.0000000 0.0000000 1.3357049 0.0000000 0.0000000 0.0000000 1.3357049 10 Er 3.4075018 0.0000000 0.0000000 0.0000000 3.4075018 0.0000000 0.0000000 0.0000000 3.4075018 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000507 (xyz) -0.00000507 (xyz) -0.00000507 (xyz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 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: 0.74, 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: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 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 1.987 ( 0.000 0.000 0.000) 0.000 1.987 ( 0.000 0.000 0.000) 0.000 1.987 ( 0.000 0.000 0.000) 0.000 2.166 ( 0.000 0.000 0.000) 0.000 2.166 ( 0.000 0.000 0.000) 0.000 2.166 ( 0.000 0.000 0.000) 0.000 2.326 ( 0.000 0.000 0.000) 0.000 2.326 ( 0.000 0.000 0.000) 0.000 2.326 ( 0.000 0.000 0.000) 0.000 3.667 ( 0.000 0.000 0.000) 0.000 3.667 ( 0.000 0.000 0.000) 0.000 3.667 ( 0.000 0.000 0.000) 0.000 4.766 ( 0.000 0.000 0.000) 0.000 4.766 ( 0.000 0.000 0.000) 0.000 4.766 ( 0.000 0.000 0.000) 0.000 5.777 ( 0.000 0.000 0.000) 0.000 5.777 ( 0.000 0.000 0.000) 0.000 5.777 ( 0.000 0.000 0.000) 0.000 5.911 ( 0.000 0.000 0.000) 0.000 5.911 ( 0.000 0.000 0.000) 0.000 5.911 ( 0.000 0.000 0.000) 0.000 11.294 ( 0.000 0.000 0.000) 0.000 11.294 ( 0.000 0.000 0.000) 0.000 11.294 ( 0.000 0.000 0.000) 0.000 11.439 ( 0.000 0.000 0.000) 0.000 11.439 ( 0.000 0.000 0.000) 0.000 14.349 ( 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: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.405 ( -11.806 11.806 11.806) 20.448 0.405 ( -11.806 11.806 11.806) 20.448 0.632 ( -18.373 18.373 18.373) 31.823 1.964 ( 1.287 -1.287 -1.287) 2.230 1.976 ( 0.655 -0.655 -0.655) 1.135 1.976 ( 0.655 -0.655 -0.655) 1.135 2.226 ( -3.446 3.446 3.446) 5.968 2.239 ( -4.144 4.144 4.144) 7.177 2.239 ( -4.144 4.144 4.144) 7.177 2.350 ( -1.429 1.429 1.429) 2.476 2.350 ( -1.429 1.429 1.429) 2.476 2.700 ( 0.974 -0.974 -0.974) 1.687 3.652 ( 0.913 -0.913 -0.913) 1.581 3.709 ( -2.363 2.363 2.363) 4.093 3.709 ( -2.363 2.363 2.363) 4.093 4.765 ( -0.013 0.013 0.013) 0.023 4.765 ( -0.013 0.013 0.013) 0.023 5.514 ( 2.097 -2.097 -2.097) 3.632 5.718 ( 2.887 -2.887 -2.887) 5.001 5.718 ( 2.887 -2.887 -2.887) 5.001 5.943 ( -1.318 1.318 1.318) 2.284 5.943 ( -1.318 1.318 1.318) 2.284 5.970 ( -3.263 3.263 3.263) 5.652 7.219 ( -1.380 1.380 1.380) 2.390 11.274 ( 1.048 -1.048 -1.048) 1.815 11.274 ( 1.048 -1.048 -1.048) 1.815 11.459 ( -1.061 1.061 1.061) 1.838 11.459 ( -1.061 1.061 1.061) 1.838 12.878 ( 0.347 -0.347 -0.347) 0.601 14.332 ( 0.982 -0.982 -0.982) 1.701 ======================= Grid point 2 (3/47) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( -10.477 10.477 10.477) 18.146 0.780 ( -10.477 10.477 10.477) 18.146 1.211 ( -15.830 15.830 15.830) 27.418 1.911 ( 1.672 -1.672 -1.672) 2.896 1.944 ( 1.235 -1.235 -1.235) 2.139 1.944 ( 1.235 -1.235 -1.235) 2.139 2.384 ( -5.752 5.752 5.752) 9.963 2.404 ( -3.683 3.683 3.683) 6.378 2.404 ( -3.683 3.683 3.683) 6.378 2.437 ( -5.298 5.298 5.298) 9.177 2.437 ( -5.298 5.298 5.298) 9.177 2.656 ( 1.548 -1.548 -1.548) 2.681 3.605 ( 1.857 -1.857 -1.857) 3.217 3.805 ( -2.916 2.916 2.916) 5.051 3.805 ( -2.916 2.916 2.916) 5.051 4.775 ( -0.718 0.718 0.718) 1.243 4.775 ( -0.718 0.718 0.718) 1.243 5.423 ( 3.177 -3.177 -3.177) 5.502 5.608 ( 3.498 -3.498 -3.498) 6.058 5.608 ( 3.498 -3.498 -3.498) 6.058 5.978 ( -0.670 0.670 0.670) 1.160 5.978 ( -0.670 0.670 0.670) 1.160 6.108 ( -4.699 4.699 4.699) 8.139 7.283 ( -2.319 2.319 2.319) 4.016 11.231 ( 1.416 -1.416 -1.416) 2.453 11.231 ( 1.416 -1.416 -1.416) 2.453 11.502 ( -1.423 1.423 1.423) 2.465 11.502 ( -1.423 1.423 1.423) 2.465 12.863 ( 0.528 -0.528 -0.528) 0.914 14.286 ( 1.688 -1.688 -1.688) 2.923 ======================= Grid point 3 (4/47) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( -8.209 8.209 8.209) 14.219 1.096 ( -8.209 8.209 8.209) 14.219 1.660 ( -10.339 10.339 10.339) 17.907 1.868 ( 0.592 -0.592 -0.592) 1.026 1.895 ( 1.673 -1.673 -1.673) 2.897 1.895 ( 1.673 -1.673 -1.673) 2.897 2.505 ( -2.936 2.936 2.936) 5.086 2.505 ( -2.936 2.936 2.936) 5.086 2.592 ( -6.383 6.383 6.383) 11.056 2.612 ( 0.720 -0.720 -0.720) 1.247 2.652 ( -6.416 6.416 6.416) 11.113 2.652 ( -6.416 6.416 6.416) 11.113 3.528 ( 2.701 -2.701 -2.701) 4.678 3.877 ( -1.116 1.116 1.116) 1.934 3.877 ( -1.116 1.116 1.116) 1.934 4.824 ( -2.294 2.294 2.294) 3.973 4.824 ( -2.294 2.294 2.294) 3.973 5.309 ( 3.484 -3.484 -3.484) 6.034 5.492 ( 3.345 -3.345 -3.345) 5.795 5.492 ( 3.345 -3.345 -3.345) 5.795 5.987 ( 0.106 -0.106 -0.106) 0.183 5.987 ( 0.106 -0.106 -0.106) 0.183 6.266 ( -4.451 4.451 4.451) 7.709 7.365 ( -2.409 2.409 2.409) 4.172 11.185 ( 1.299 -1.299 -1.299) 2.250 11.185 ( 1.299 -1.299 -1.299) 2.250 11.549 ( -1.289 1.289 1.289) 2.232 11.549 ( -1.289 1.289 1.289) 2.232 12.846 ( 0.477 -0.477 -0.477) 0.826 14.225 ( 1.822 -1.822 -1.822) 3.156 ======================= Grid point 4 (5/47) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.319 ( -4.949 4.949 4.949) 8.572 1.319 ( -4.949 4.949 4.949) 8.572 1.830 ( -0.821 0.821 0.821) 1.422 1.837 ( 1.618 -1.618 -1.618) 2.803 1.837 ( 1.618 -1.618 -1.618) 2.803 1.923 ( -2.866 2.866 2.866) 4.964 2.593 ( -2.074 2.074 2.074) 3.593 2.593 ( -2.074 2.074 2.074) 3.593 2.624 ( -1.281 1.281 1.281) 2.219 2.788 ( -4.909 4.909 4.909) 8.503 2.836 ( -4.220 4.220 4.220) 7.310 2.836 ( -4.220 4.220 4.220) 7.310 3.433 ( 2.724 -2.724 -2.724) 4.718 3.880 ( 0.615 -0.615 -0.615) 1.065 3.880 ( 0.615 -0.615 -0.615) 1.065 4.917 ( -2.807 2.807 2.807) 4.862 4.917 ( -2.807 2.807 2.807) 4.862 5.205 ( 2.470 -2.470 -2.470) 4.278 5.392 ( 2.505 -2.505 -2.505) 4.338 5.392 ( 2.505 -2.505 -2.505) 4.338 5.977 ( 0.388 -0.388 -0.388) 0.673 5.977 ( 0.388 -0.388 -0.388) 0.673 6.389 ( -2.697 2.697 2.697) 4.672 7.433 ( -1.526 1.526 1.526) 2.644 11.149 ( 0.777 -0.777 -0.777) 1.347 11.149 ( 0.777 -0.777 -0.777) 1.347 11.584 ( -0.763 0.763 0.763) 1.321 11.584 ( -0.763 0.763 0.763) 1.321 12.833 ( 0.263 -0.263 -0.263) 0.456 14.172 ( 1.201 -1.201 -1.201) 2.080 ======================= Grid point 5 (6/47) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.408 ( -0.000 0.000 0.000) 0.000 1.408 ( -0.000 0.000 0.000) 0.000 1.805 ( -0.000 0.000 0.000) 0.000 1.805 ( -0.000 0.000 0.000) 0.000 1.843 ( -0.000 0.000 0.000) 0.000 1.963 ( -0.000 0.000 0.000) 0.000 2.630 ( -0.000 0.000 0.000) 0.000 2.630 ( -0.000 0.000 0.000) 0.000 2.656 ( -0.000 0.000 0.000) 0.000 2.881 ( -0.000 0.000 0.000) 0.000 2.911 ( -0.000 0.000 0.000) 0.000 2.911 ( -0.000 0.000 0.000) 0.000 3.378 ( -0.000 0.000 0.000) 0.000 3.864 ( -0.000 0.000 0.000) 0.000 3.864 ( -0.000 0.000 0.000) 0.000 4.973 ( 0.000 -0.000 -0.000) 0.000 4.973 ( 0.000 -0.000 -0.000) 0.000 5.161 ( -0.000 0.000 0.000) 0.000 5.344 ( -0.000 0.000 0.000) 0.000 5.344 ( -0.000 0.000 0.000) 0.000 5.969 ( -0.000 0.000 0.000) 0.000 5.969 ( -0.000 0.000 0.000) 0.000 6.436 ( -0.000 0.000 0.000) 0.000 7.460 ( -0.000 0.000 0.000) 0.000 11.135 ( -0.000 0.000 0.000) 0.000 11.135 ( -0.000 0.000 0.000) 0.000 11.597 ( -0.000 0.000 0.000) 0.000 11.597 ( -0.000 0.000 0.000) 0.000 12.828 ( -0.000 0.000 0.000) 0.000 14.151 ( -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: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.420 ( -0.000 0.000 18.449) 18.449 0.420 ( -0.000 0.000 18.449) 18.449 0.775 ( -0.000 0.000 32.860) 32.860 1.957 ( 0.000 -0.000 -2.657) 2.657 1.969 ( 0.000 -0.000 -1.637) 1.637 1.969 ( 0.000 -0.000 -1.637) 1.637 2.187 ( -0.000 0.000 1.837) 1.837 2.289 ( -0.000 0.000 9.692) 9.692 2.289 ( -0.000 0.000 9.692) 9.692 2.329 ( -0.000 0.000 1.086) 1.086 2.329 ( -0.000 0.000 1.086) 1.086 2.775 ( -0.000 0.000 4.745) 4.745 3.696 ( -0.000 0.000 2.461) 2.461 3.696 ( -0.000 0.000 2.461) 2.461 3.706 ( -0.000 0.000 3.339) 3.339 4.766 ( 0.000 -0.000 -0.022) 0.022 4.766 ( 0.000 -0.000 -0.022) 0.022 5.456 ( 0.000 -0.000 -8.251) 8.251 5.649 ( 0.000 -0.000 -7.851) 7.851 5.649 ( 0.000 -0.000 -7.851) 7.851 6.007 ( -0.000 0.000 5.060) 5.060 6.007 ( -0.000 0.000 5.060) 5.060 6.016 ( -0.000 0.000 9.056) 9.056 7.216 ( -0.000 0.000 1.914) 1.914 11.293 ( 0.000 -0.000 -0.069) 0.069 11.293 ( 0.000 -0.000 -0.069) 0.069 11.439 ( 0.000 -0.000 -0.028) 0.028 11.452 ( -0.000 0.000 1.131) 1.131 12.869 ( 0.000 -0.000 -1.395) 1.395 14.326 ( 0.000 -0.000 -1.959) 1.959 ======================= Grid point 13 (8/47) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( -6.736 6.736 15.137) 17.885 0.727 ( -7.931 7.931 14.882) 18.635 1.198 ( -6.579 6.579 26.503) 28.089 1.905 ( 1.007 -1.007 -3.643) 3.911 1.941 ( 0.497 -0.497 -2.310) 2.415 1.951 ( 0.029 -0.029 -1.846) 1.847 2.267 ( -4.715 4.715 2.008) 6.964 2.348 ( -2.267 2.267 0.298) 3.219 2.361 ( -3.135 3.135 -0.543) 4.467 2.462 ( -2.162 2.162 13.825) 14.159 2.465 ( -2.375 2.375 13.563) 13.973 2.777 ( 4.337 -4.337 6.022) 8.596 3.659 ( 3.345 -3.345 1.437) 4.945 3.754 ( -2.134 2.134 2.767) 4.094 3.817 ( -3.013 3.013 5.651) 7.078 4.760 ( 0.118 -0.118 -0.475) 0.503 4.771 ( -0.505 0.505 0.248) 0.756 5.378 ( -1.257 1.257 -9.105) 9.277 5.552 ( 0.825 -0.825 -7.672) 7.760 5.601 ( -3.327 3.327 -9.382) 10.496 5.924 ( 6.536 -6.536 4.216) 10.159 6.047 ( 0.870 -0.870 3.717) 3.916 6.214 ( -2.564 2.564 12.390) 12.910 7.259 ( -1.460 1.460 2.410) 3.173 11.258 ( 2.267 -2.267 0.121) 3.208 11.270 ( 1.671 -1.671 -0.246) 2.375 11.461 ( -1.715 1.715 0.112) 2.428 11.493 ( -1.666 1.666 1.318) 2.700 12.853 ( -0.185 0.185 -1.836) 1.855 14.290 ( 0.857 -0.857 -2.676) 2.938 ======================= Grid point 14 (9/47) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.015 ( -7.339 7.339 11.468) 15.467 1.048 ( -7.073 7.073 11.653) 15.358 1.607 ( -7.232 7.232 16.938) 19.786 1.843 ( 0.573 -0.573 -3.829) 3.914 1.896 ( 0.925 -0.925 -2.724) 3.022 1.928 ( 0.602 -0.602 -0.597) 1.039 2.394 ( -4.889 4.889 -0.452) 6.929 2.431 ( -4.043 4.043 -1.570) 5.930 2.456 ( -6.697 6.697 2.239) 9.733 2.671 ( -1.656 1.656 11.192) 11.435 2.680 ( -2.672 2.672 14.248) 14.740 2.752 ( 3.369 -3.369 8.558) 9.795 3.585 ( 3.936 -3.936 0.121) 5.567 3.827 ( -1.816 1.816 1.314) 2.885 3.931 ( -0.860 0.860 5.649) 5.778 4.764 ( -1.713 1.713 -1.180) 2.694 4.805 ( -2.076 2.076 1.046) 3.116 5.301 ( 0.491 -0.491 -6.013) 6.053 5.449 ( 1.215 -1.215 -6.289) 6.519 5.571 ( -2.041 2.041 -7.043) 7.612 5.832 ( 2.806 -2.806 -1.663) 4.303 6.050 ( 1.659 -1.659 1.829) 2.975 6.399 ( -0.138 0.138 14.981) 14.983 7.327 ( -2.318 2.318 1.773) 3.727 11.211 ( 2.139 -2.139 0.484) 3.064 11.222 ( 2.058 -2.058 -0.509) 2.955 11.508 ( -2.126 2.126 0.359) 3.029 11.542 ( -1.377 1.377 1.017) 2.197 12.837 ( -0.202 0.202 -1.756) 1.779 14.233 ( 1.278 -1.278 -2.907) 3.423 ======================= Grid point 15 (10/47) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( -5.362 5.362 7.848) 10.913 1.290 ( -4.538 4.538 8.048) 10.293 1.786 ( -0.275 0.275 -3.342) 3.364 1.842 ( 1.119 -1.119 -2.675) 3.108 1.848 ( -1.967 1.967 3.013) 4.101 1.940 ( -0.354 0.354 4.578) 4.605 2.498 ( -4.914 4.914 -0.436) 6.963 2.514 ( -4.607 4.607 -0.254) 6.521 2.647 ( -7.877 7.877 1.422) 11.230 2.691 ( 2.564 -2.564 2.266) 4.276 2.871 ( -1.145 1.145 10.865) 10.985 2.892 ( -0.814 0.814 11.893) 11.948 3.496 ( 3.947 -3.947 0.463) 5.601 3.855 ( -0.407 0.407 -0.107) 0.586 3.964 ( 2.532 -2.532 3.670) 5.128 4.817 ( -4.069 4.069 -1.230) 5.884 4.878 ( -3.319 3.319 -0.042) 4.694 5.228 ( 1.727 -1.727 -2.176) 3.271 5.371 ( 0.890 -0.890 -2.364) 2.678 5.525 ( 2.933 -2.933 0.156) 4.151 5.769 ( -3.326 3.326 -10.226) 11.256 6.018 ( 1.896 -1.896 -0.196) 2.688 6.545 ( 2.347 -2.347 15.152) 15.512 7.393 ( -2.373 2.373 0.178) 3.360 11.174 ( 1.636 -1.636 -0.586) 2.387 11.177 ( 1.749 -1.749 1.430) 2.857 11.557 ( -1.713 1.713 0.466) 2.467 11.574 ( -0.955 0.955 -0.036) 1.352 12.824 ( -0.279 0.279 -1.331) 1.388 14.176 ( 0.977 -0.977 -2.466) 2.826 ======================= Grid point 16 (11/47) ======================= q-point: ( 0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.411 ( -1.299 1.299 3.311) 3.787 1.417 ( -0.727 0.727 3.245) 3.404 1.751 ( -0.797 0.797 -3.756) 3.921 1.800 ( 0.182 -0.182 -1.303) 1.328 1.884 ( 0.177 -0.177 2.087) 2.102 1.976 ( 0.679 -0.679 1.649) 1.908 2.591 ( -3.306 3.306 -0.098) 4.676 2.615 ( -3.035 3.035 -0.020) 4.293 2.638 ( 1.715 -1.715 -2.396) 3.409 2.818 ( -6.004 6.004 0.305) 8.496 2.938 ( 2.324 -2.324 2.574) 4.175 2.980 ( 2.405 -2.405 6.151) 7.029 3.442 ( 2.914 -2.914 4.244) 5.915 3.870 ( -0.491 0.491 2.045) 2.160 3.922 ( 3.470 -3.470 2.246) 5.398 4.896 ( -3.944 3.944 -2.222) 6.004 4.912 ( -1.951 1.951 -5.450) 6.108 5.191 ( 1.079 -1.079 1.845) 2.394 5.377 ( -0.208 0.208 4.713) 4.722 5.440 ( 5.722 -5.722 2.594) 8.498 5.760 ( -7.332 7.332 -12.908) 16.557 5.969 ( 1.134 -1.134 -2.023) 2.582 6.624 ( 5.199 -5.199 13.845) 15.676 7.428 ( -1.549 1.549 -1.941) 2.927 11.141 ( 0.729 -0.729 -0.427) 1.115 11.167 ( 1.252 -1.252 2.801) 3.314 11.581 ( -0.522 0.522 -1.578) 1.743 11.591 ( -0.807 0.807 0.377) 1.202 12.820 ( -0.375 0.375 -0.846) 0.998 14.143 ( -0.048 0.048 -1.390) 1.392 ======================= Grid point 17 (12/47) ======================= q-point: (-0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.379 ( 4.399 -4.399 -2.427) 6.677 1.389 ( 3.923 -3.923 -1.386) 5.718 1.754 ( -2.467 2.467 -2.402) 4.235 1.817 ( -1.647 1.647 0.883) 2.491 1.881 ( 1.673 -1.673 0.987) 2.564 1.969 ( 1.511 -1.511 1.010) 2.363 2.525 ( 1.368 -1.368 -8.524) 8.741 2.629 ( 0.031 -0.031 -0.044) 0.062 2.665 ( 0.326 -0.326 1.605) 1.670 2.832 ( 5.145 -5.145 -3.782) 8.200 2.901 ( -0.165 0.165 -0.282) 0.367 2.920 ( 5.875 -5.875 0.348) 8.316 3.453 ( 1.037 -1.037 5.212) 5.414 3.884 ( 1.791 -1.791 1.824) 3.121 3.925 ( -0.400 0.400 5.181) 5.212 4.857 ( -0.492 0.492 -7.810) 7.840 4.916 ( -0.879 0.879 -4.351) 4.525 5.214 ( 0.554 -0.554 4.054) 4.129 5.371 ( 1.261 -1.261 1.763) 2.508 5.461 ( -0.263 0.263 8.196) 8.204 5.794 ( -7.394 7.394 -11.072) 15.230 5.930 ( -0.478 0.478 -3.396) 3.463 6.620 ( 8.144 -8.144 12.135) 16.731 7.416 ( -0.308 0.308 -3.789) 3.814 11.133 ( -0.360 0.360 -0.148) 0.531 11.184 ( 0.767 -0.767 4.172) 4.311 11.562 ( -0.153 0.153 -3.132) 3.140 11.600 ( 0.295 -0.295 0.174) 0.452 12.822 ( -0.514 0.514 -0.502) 0.884 14.150 ( -1.320 1.320 -0.131) 1.871 ======================= Grid point 18 (13/47) ======================= q-point: (-0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.187 ( 8.149 -8.149 -5.959) 12.974 1.227 ( 7.864 -7.864 -3.283) 11.595 1.781 ( 3.584 -3.584 -2.496) 5.651 1.805 ( 0.541 -0.541 -3.058) 3.152 1.873 ( -1.994 1.994 1.202) 3.065 1.933 ( 1.843 -1.843 2.262) 3.451 2.412 ( 0.112 -0.112 -7.999) 8.001 2.591 ( 3.015 -3.015 -0.085) 4.265 2.644 ( 6.396 -6.396 -5.472) 10.572 2.666 ( 1.188 -1.188 2.762) 3.233 2.748 ( 7.826 -7.826 -2.613) 11.372 2.820 ( 6.915 -6.915 -0.145) 9.781 3.510 ( -1.804 1.804 3.207) 4.098 3.864 ( 1.547 -1.547 -0.095) 2.190 3.970 ( 2.166 -2.166 4.860) 5.745 4.788 ( -0.311 0.311 -5.388) 5.406 4.849 ( 1.620 -1.620 -4.394) 4.955 5.254 ( -1.968 1.968 1.331) 3.086 5.430 ( -2.756 2.756 3.439) 5.198 5.556 ( -0.240 0.240 7.716) 7.724 5.830 ( -5.933 5.933 -9.494) 12.670 5.914 ( -1.608 1.608 -4.045) 4.640 6.536 ( 10.334 -10.334 10.235) 17.842 7.363 ( 0.791 -0.791 -4.311) 4.454 11.152 ( -1.305 1.305 0.070) 1.847 11.223 ( 0.437 -0.437 5.027) 5.065 11.521 ( 0.060 -0.060 -4.206) 4.207 11.583 ( 1.278 -1.278 -0.007) 1.807 12.832 ( -0.727 0.727 -0.291) 1.068 14.194 ( -2.185 2.185 0.665) 3.161 ======================= Grid point 19 (14/47) ======================= q-point: (-0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( 10.866 -10.866 -6.428) 16.656 0.977 ( 11.222 -11.222 -3.003) 16.151 1.470 ( 15.793 -15.793 -4.978) 22.882 1.855 ( -3.200 3.200 -0.554) 4.559 1.925 ( -1.669 1.669 0.700) 2.462 1.943 ( -0.278 0.278 1.415) 1.469 2.342 ( -0.168 0.168 -4.887) 4.893 2.445 ( 6.373 -6.373 -3.910) 9.824 2.506 ( 4.234 -4.234 -0.035) 5.988 2.529 ( 8.226 -8.226 -2.828) 11.971 2.621 ( 9.913 -9.913 -0.351) 14.023 2.691 ( 0.111 -0.111 3.102) 3.106 3.589 ( -2.294 2.294 2.088) 3.858 3.802 ( 2.555 -2.555 -2.296) 4.281 3.921 ( 5.266 -5.266 1.742) 7.648 4.758 ( -0.484 0.484 -1.745) 1.875 4.784 ( 0.775 -0.775 -1.837) 2.139 5.334 ( -4.433 4.433 -0.319) 6.278 5.536 ( -3.265 3.265 2.775) 5.388 5.646 ( -1.248 1.248 5.323) 5.608 5.846 ( -3.915 3.915 -6.984) 8.913 5.905 ( -1.379 1.379 -3.566) 4.065 6.395 ( 10.841 -10.841 6.946) 16.831 7.296 ( 1.474 -1.474 -2.837) 3.520 11.190 ( -1.870 1.870 0.109) 2.647 11.270 ( 0.304 -0.304 4.475) 4.495 11.472 ( 0.076 -0.076 -3.976) 3.978 11.546 ( 1.895 -1.895 -0.062) 2.680 12.847 ( -0.872 0.872 -0.143) 1.241 14.254 ( -2.327 2.327 0.665) 3.358 ======================= Grid point 20 (15/47) ======================= q-point: (-0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( 12.709 -12.709 -0.000) 17.973 0.674 ( 13.871 -13.871 -0.000) 19.617 1.022 ( 20.812 -20.812 -0.000) 29.432 1.920 ( -2.742 2.742 0.000) 3.878 1.961 ( -1.166 1.166 0.000) 1.649 1.964 ( -0.781 0.781 0.000) 1.104 2.290 ( 5.156 -5.156 -0.000) 7.292 2.304 ( 2.273 -2.273 -0.000) 3.214 2.350 ( 4.439 -4.439 -0.000) 6.278 2.397 ( 8.810 -8.810 -0.000) 12.459 2.417 ( 4.043 -4.043 -0.000) 5.718 2.714 ( -0.176 0.176 0.000) 0.250 3.646 ( -1.337 1.337 0.000) 1.891 3.724 ( 2.442 -2.442 -0.000) 3.453 3.803 ( 5.433 -5.433 -0.000) 7.683 4.760 ( -0.308 0.308 0.000) 0.436 4.767 ( 0.120 -0.120 -0.000) 0.169 5.434 ( -4.557 4.557 0.000) 6.444 5.627 ( -3.496 3.496 0.000) 4.945 5.719 ( -2.059 2.059 0.000) 2.913 5.867 ( -2.092 2.092 0.000) 2.958 5.902 ( -0.550 0.550 0.000) 0.778 6.208 ( 9.581 -9.581 -0.000) 13.549 7.243 ( 1.689 -1.689 -0.000) 2.389 11.234 ( -1.976 1.976 0.000) 2.794 11.294 ( 0.135 -0.135 -0.000) 0.191 11.444 ( 0.101 -0.101 -0.000) 0.142 11.501 ( 2.033 -2.033 -0.000) 2.875 12.865 ( -0.773 0.773 0.000) 1.093 14.305 ( -1.841 1.841 0.000) 2.603 ======================= Grid point 23 (16/47) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( -0.000 0.000 16.656) 16.656 0.814 ( -0.000 0.000 16.656) 16.656 1.436 ( -0.000 0.000 25.969) 25.969 1.874 ( 0.000 -0.000 -4.554) 4.554 1.916 ( 0.000 -0.000 -3.007) 3.007 1.916 ( 0.000 -0.000 -3.007) 3.007 2.242 ( -0.000 0.000 2.900) 2.900 2.321 ( 0.000 -0.000 -0.231) 0.231 2.321 ( 0.000 -0.000 -0.231) 0.231 2.614 ( -0.000 0.000 16.810) 16.810 2.614 ( -0.000 0.000 16.810) 16.810 2.887 ( -0.000 0.000 3.941) 3.941 3.768 ( -0.000 0.000 3.689) 3.689 3.768 ( -0.000 0.000 3.689) 3.689 3.805 ( -0.000 0.000 5.247) 5.247 4.764 ( 0.000 -0.000 -0.213) 0.213 4.764 ( 0.000 -0.000 -0.213) 0.213 5.214 ( 0.000 -0.000 -12.372) 12.372 5.477 ( 0.000 -0.000 -7.136) 7.136 5.477 ( 0.000 -0.000 -7.136) 7.136 6.093 ( -0.000 0.000 2.390) 2.390 6.093 ( -0.000 0.000 2.390) 2.390 6.285 ( -0.000 0.000 14.139) 14.139 7.283 ( -0.000 0.000 4.017) 4.017 11.291 ( 0.000 -0.000 -0.116) 0.116 11.291 ( 0.000 -0.000 -0.116) 0.116 11.438 ( 0.000 -0.000 -0.045) 0.045 11.488 ( -0.000 0.000 2.039) 2.039 12.824 ( 0.000 -0.000 -2.477) 2.477 14.265 ( 0.000 -0.000 -3.333) 3.333 ======================= Grid point 24 (17/47) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( -3.647 3.647 14.087) 15.001 1.053 ( -4.818 4.818 13.881) 15.463 1.717 ( -1.327 1.327 18.376) 18.472 1.811 ( 0.558 -0.558 -4.353) 4.423 1.876 ( 0.346 -0.346 -3.430) 3.464 1.902 ( -1.480 1.480 -1.707) 2.701 2.306 ( -2.665 2.665 1.047) 3.912 2.344 ( -2.317 2.317 -0.686) 3.347 2.361 ( -3.831 3.831 1.290) 5.569 2.804 ( 0.678 -0.678 13.572) 13.606 2.817 ( -0.865 0.865 16.902) 16.946 2.889 ( 1.594 -1.594 4.653) 5.170 3.708 ( 5.418 -5.418 2.842) 8.173 3.821 ( -0.950 0.950 2.918) 3.213 3.945 ( -3.554 3.554 5.448) 7.413 4.740 ( 0.886 -0.886 -1.229) 1.755 4.771 ( -1.031 1.031 -0.378) 1.506 5.155 ( -5.437 5.437 -9.652) 12.341 5.400 ( 0.322 -0.322 -5.447) 5.466 5.408 ( -0.766 0.766 -7.054) 7.137 6.010 ( 7.343 -7.343 2.526) 10.688 6.097 ( 1.175 -1.175 0.679) 1.795 6.508 ( -3.807 3.807 13.570) 14.599 7.331 ( -0.095 0.095 3.941) 3.943 11.264 ( 1.937 -1.937 -0.345) 2.761 11.267 ( 1.752 -1.752 0.607) 2.550 11.464 ( -1.986 1.986 0.177) 2.814 11.525 ( -0.976 0.976 1.554) 2.079 12.802 ( -0.542 0.542 -2.618) 2.728 14.219 ( 0.665 -0.665 -3.515) 3.638 ======================= Grid point 25 (18/47) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.264 ( -4.076 4.076 10.349) 11.846 1.296 ( -4.194 4.194 10.310) 11.894 1.745 ( 0.279 -0.279 -3.975) 3.994 1.826 ( 0.556 -0.556 -3.435) 3.524 1.840 ( -0.986 0.986 0.409) 1.453 1.990 ( -0.947 0.947 8.490) 8.595 2.382 ( -4.352 4.352 -0.608) 6.185 2.413 ( -4.286 4.286 0.383) 6.074 2.506 ( -6.544 6.544 2.115) 9.494 2.769 ( 3.799 -3.799 -1.982) 5.726 3.000 ( 0.427 -0.427 13.218) 13.231 3.029 ( -0.134 0.134 13.669) 13.670 3.618 ( 5.086 -5.086 3.186) 7.866 3.858 ( -0.202 0.202 1.546) 1.572 4.041 ( 0.062 -0.062 3.891) 3.892 4.735 ( -1.906 1.906 -0.729) 2.792 4.798 ( -2.226 2.226 -2.019) 3.739 5.201 ( -4.099 4.099 -3.230) 6.636 5.358 ( -0.453 0.453 -1.342) 1.487 5.361 ( -3.530 3.530 -8.922) 10.224 5.854 ( 8.399 -8.399 1.248) 11.943 6.056 ( 2.158 -2.158 -1.163) 3.267 6.722 ( -1.568 1.568 13.346) 13.529 7.368 ( -0.167 0.167 1.917) 1.932 11.210 ( 2.187 -2.187 -0.587) 3.147 11.241 ( 1.742 -1.742 2.013) 3.182 11.518 ( -2.277 2.277 0.445) 3.251 11.553 ( -0.572 0.572 0.067) 0.812 12.791 ( -0.894 0.894 -2.166) 2.508 14.164 ( 0.779 -0.779 -3.128) 3.316 ======================= Grid point 26 (19/47) ======================= q-point: ( 0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.427 ( -1.860 1.860 5.943) 6.499 1.449 ( -1.022 1.022 5.945) 6.118 1.701 ( -0.100 0.100 -3.474) 3.477 1.782 ( 0.098 -0.098 -2.474) 2.478 1.872 ( -2.150 2.150 -0.158) 3.045 2.039 ( 2.262 -2.262 3.618) 4.830 2.487 ( -5.325 5.325 -0.457) 7.545 2.533 ( -4.400 4.400 0.757) 6.268 2.647 ( 2.633 -2.633 -5.241) 6.429 2.677 ( -6.796 6.796 1.140) 9.678 3.054 ( 4.165 -4.165 4.798) 7.597 3.126 ( 2.987 -2.987 8.365) 9.371 3.579 ( 3.429 -3.429 6.964) 8.487 3.887 ( -0.686 0.686 3.167) 3.312 4.033 ( 3.317 -3.317 2.345) 5.244 4.797 ( -3.242 3.242 -0.063) 4.585 4.800 ( -1.664 1.664 -6.034) 6.476 5.235 ( 0.310 -0.310 2.449) 2.488 5.393 ( -8.631 8.631 -10.149) 15.874 5.407 ( -2.176 2.176 4.591) 5.527 5.666 ( 8.534 -8.534 -0.739) 12.092 5.980 ( 2.440 -2.440 -2.974) 4.555 6.868 ( 1.871 -1.871 13.121) 13.385 7.376 ( -0.353 0.353 -1.677) 1.750 11.160 ( 1.550 -1.550 -0.565) 2.263 11.238 ( 1.369 -1.369 3.773) 4.241 11.550 ( -0.132 0.132 -2.055) 2.063 11.568 ( -1.672 1.672 0.483) 2.414 12.792 ( -0.958 0.958 -1.396) 1.946 14.122 ( 0.113 -0.113 -2.172) 2.178 ======================= Grid point 27 (20/47) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.457 ( 3.533 -3.533 0.369) 5.010 1.459 ( 2.459 -2.459 1.091) 3.645 1.686 ( -1.429 1.429 -1.850) 2.740 1.784 ( -1.629 1.629 -0.168) 2.310 1.914 ( -0.331 0.331 0.533) 0.710 2.014 ( 1.720 -1.720 2.005) 3.153 2.472 ( 2.238 -2.238 -8.246) 8.833 2.589 ( -3.549 3.549 -0.054) 5.020 2.664 ( -2.129 2.129 1.624) 3.420 2.823 ( -5.333 5.333 0.195) 7.545 2.943 ( 6.723 -6.723 -1.030) 9.563 3.079 ( 6.410 -6.410 2.705) 9.460 3.584 ( 3.954 -3.954 6.551) 8.612 3.967 ( -1.619 1.619 5.675) 6.119 3.978 ( 3.502 -3.502 2.664) 5.624 4.748 ( -1.012 1.012 -7.444) 7.580 4.843 ( -1.461 1.461 -2.148) 2.981 5.277 ( -0.388 0.388 5.046) 5.076 5.471 ( 6.769 -6.769 -0.487) 9.585 5.490 ( -8.774 8.774 -9.775) 15.796 5.533 ( -2.165 2.165 7.890) 8.463 5.890 ( 1.470 -1.470 -4.845) 5.273 6.924 ( 5.997 -5.997 12.311) 14.950 7.348 ( -0.781 0.781 -5.160) 5.277 11.132 ( 0.509 -0.509 -0.337) 0.794 11.263 ( 1.103 -1.103 5.508) 5.725 11.515 ( -0.033 0.033 -4.272) 4.272 11.599 ( -0.641 0.641 0.321) 0.962 12.800 ( -0.807 0.807 -0.750) 1.365 14.115 ( -1.086 1.086 -0.950) 1.806 ======================= Grid point 28 (21/47) ======================= q-point: (-0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.319 ( 7.394 -7.394 -2.091) 10.664 1.361 ( 5.986 -5.986 -0.801) 8.504 1.717 ( -2.539 2.539 -0.873) 3.696 1.834 ( -2.274 2.274 0.486) 3.253 1.880 ( 3.183 -3.183 -0.421) 4.521 2.002 ( 2.001 -2.001 1.171) 3.063 2.355 ( 1.170 -1.170 -4.843) 5.118 2.629 ( 0.113 -0.113 0.041) 0.165 2.700 ( -0.078 0.078 1.029) 1.035 2.761 ( 7.529 -7.529 -1.936) 10.822 2.897 ( -0.356 0.356 -0.080) 0.509 2.921 ( 8.575 -8.575 -0.076) 12.127 3.547 ( 2.793 -2.793 2.411) 4.628 3.935 ( 3.204 -3.204 1.940) 4.928 4.053 ( -0.132 0.132 4.531) 4.535 4.706 ( -1.541 1.541 -4.363) 4.878 4.818 ( 0.422 -0.422 -3.323) 3.376 5.291 ( 3.528 -3.528 1.722) 5.278 5.407 ( -2.151 2.151 1.623) 3.448 5.593 ( -7.466 7.466 -5.647) 11.974 5.649 ( 0.380 -0.380 7.971) 7.989 5.822 ( -1.416 1.416 -6.036) 6.360 6.865 ( 9.535 -9.535 7.857) 15.606 7.311 ( -0.943 0.943 -4.461) 4.656 11.130 ( -0.575 0.575 -0.090) 0.818 11.306 ( 1.187 -1.187 6.077) 6.304 11.463 ( -0.360 0.360 -5.407) 5.431 11.603 ( 0.469 -0.469 0.106) 0.672 12.811 ( -0.732 0.732 -0.329) 1.086 14.147 ( -2.142 2.142 -0.074) 3.031 ======================= Grid point 29 (22/47) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( 10.050 -10.050 -0.000) 14.212 1.188 ( 8.880 -8.880 -0.000) 12.558 1.739 ( 9.696 -9.696 -0.000) 13.713 1.777 ( -3.225 3.225 0.000) 4.561 1.887 ( -2.089 2.089 0.000) 2.955 1.961 ( 1.422 -1.422 -0.000) 2.011 2.315 ( 0.221 -0.221 -0.000) 0.312 2.580 ( 7.377 -7.377 -0.000) 10.432 2.591 ( 3.060 -3.060 -0.000) 4.327 2.706 ( -0.006 0.006 0.000) 0.008 2.716 ( 9.323 -9.323 -0.000) 13.185 2.818 ( 7.038 -7.038 -0.000) 9.953 3.549 ( -1.649 1.649 0.000) 2.332 3.866 ( 3.630 -3.630 -0.000) 5.134 4.042 ( 3.593 -3.593 -0.000) 5.082 4.721 ( -1.614 1.614 0.000) 2.282 4.782 ( 0.587 -0.587 -0.000) 0.831 5.267 ( -1.050 1.050 0.000) 1.484 5.484 ( -3.021 3.021 0.000) 4.272 5.673 ( 0.827 -0.827 -0.000) 1.169 5.703 ( -5.486 5.486 0.000) 7.758 5.839 ( -2.554 2.554 0.000) 3.612 6.678 ( 10.815 -10.815 -0.000) 15.295 7.295 ( 0.157 -0.157 -0.000) 0.222 11.153 ( -1.409 1.409 0.000) 1.993 11.320 ( 1.190 -1.190 -0.000) 1.683 11.436 ( -0.586 0.586 0.000) 0.829 11.583 ( 1.367 -1.367 -0.000) 1.933 12.827 ( -0.830 0.830 0.000) 1.174 14.201 ( -2.556 2.556 0.000) 3.615 ======================= Grid point 34 (23/47) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( -0.000 0.000 13.626) 13.626 1.154 ( -0.000 0.000 13.626) 13.626 1.765 ( 0.000 -0.000 -4.925) 4.925 1.838 ( 0.000 -0.000 -3.941) 3.941 1.838 ( 0.000 -0.000 -3.941) 3.941 1.928 ( -0.000 0.000 18.171) 18.171 2.308 ( -0.000 0.000 2.817) 2.817 2.312 ( 0.000 -0.000 -0.553) 0.553 2.312 ( 0.000 -0.000 -0.553) 0.553 2.895 ( 0.000 -0.000 -3.999) 3.999 3.002 ( -0.000 0.000 17.106) 17.106 3.002 ( -0.000 0.000 17.106) 17.106 3.844 ( -0.000 0.000 2.728) 2.728 3.844 ( -0.000 0.000 2.728) 2.728 3.924 ( -0.000 0.000 5.070) 5.070 4.754 ( 0.000 -0.000 -0.680) 0.680 4.754 ( 0.000 -0.000 -0.680) 0.680 4.961 ( 0.000 -0.000 -9.140) 9.140 5.347 ( 0.000 -0.000 -4.207) 4.207 5.347 ( 0.000 -0.000 -4.207) 4.207 6.112 ( 0.000 -0.000 -0.558) 0.558 6.112 ( 0.000 -0.000 -0.558) 0.558 6.605 ( -0.000 0.000 13.592) 13.592 7.387 ( -0.000 0.000 4.991) 4.991 11.288 ( 0.000 -0.000 -0.122) 0.122 11.288 ( 0.000 -0.000 -0.122) 0.122 11.437 ( 0.000 -0.000 -0.045) 0.045 11.539 ( -0.000 0.000 2.390) 2.390 12.763 ( 0.000 -0.000 -2.838) 2.838 14.186 ( 0.000 -0.000 -3.528) 3.528 ======================= Grid point 35 (24/47) ======================= q-point: ( 0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.318 ( -1.867 1.867 11.022) 11.334 1.334 ( -2.991 2.991 11.121) 11.898 1.708 ( 0.328 -0.328 -4.050) 4.077 1.791 ( 0.087 -0.087 -4.115) 4.117 1.799 ( -0.678 0.678 -3.852) 3.969 2.105 ( 0.544 -0.544 12.259) 12.283 2.311 ( -1.414 1.414 -0.330) 2.027 2.337 ( -2.789 2.789 0.322) 3.957 2.402 ( -4.673 4.673 1.911) 6.880 2.793 ( 2.724 -2.724 -7.477) 8.411 3.172 ( 1.114 -1.114 13.930) 14.019 3.185 ( 0.085 -0.085 14.232) 14.233 3.778 ( 5.373 -5.373 3.261) 8.269 3.871 ( -0.272 0.272 1.369) 1.422 4.042 ( -3.155 3.155 2.826) 5.281 4.721 ( 0.706 -0.706 0.054) 1.000 4.749 ( -0.395 0.395 -1.512) 1.612 4.975 ( -7.117 7.117 -6.640) 12.058 5.302 ( 0.663 -0.663 -2.362) 2.541 5.323 ( -1.096 1.096 -1.466) 2.133 6.028 ( 5.913 -5.913 -0.657) 8.389 6.083 ( 1.489 -1.489 -1.676) 2.691 6.789 ( -3.309 3.309 10.783) 11.755 7.424 ( 1.414 -1.414 4.003) 4.475 11.256 ( 2.241 -2.241 -0.308) 3.184 11.281 ( 0.468 -0.468 0.581) 0.880 11.468 ( -2.301 2.301 0.169) 3.259 11.560 ( 0.384 -0.384 1.488) 1.584 12.743 ( -0.883 0.883 -2.425) 2.728 14.143 ( 0.486 -0.486 -3.006) 3.083 ======================= Grid point 36 (25/47) ======================= q-point: ( 0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.463 ( -1.479 1.479 7.251) 7.546 1.500 ( -1.491 1.491 7.726) 8.009 1.666 ( 0.036 -0.036 -2.738) 2.738 1.747 ( -0.242 0.242 -3.527) 3.544 1.793 ( -2.850 2.850 -3.288) 5.202 2.154 ( 3.331 -3.331 5.324) 7.109 2.369 ( -4.231 4.231 -0.478) 6.003 2.445 ( -4.569 4.569 1.896) 6.734 2.545 ( -6.208 6.208 1.280) 8.872 2.633 ( 2.838 -2.838 -8.226) 9.153 3.221 ( 5.072 -5.072 6.107) 9.421 3.286 ( 2.714 -2.714 8.481) 9.310 3.734 ( 3.213 -3.213 6.622) 8.031 3.898 ( -1.070 1.070 1.912) 2.438 4.092 ( 0.242 -0.242 0.449) 0.564 4.726 ( 0.084 -0.084 -3.617) 3.619 4.756 ( -1.881 1.881 2.665) 3.766 5.074 ( -8.656 8.656 -7.875) 14.556 5.275 ( 0.495 -0.495 0.552) 0.892 5.379 ( -3.536 3.536 2.277) 5.494 5.857 ( 8.390 -8.390 -0.769) 11.890 6.010 ( 2.833 -2.833 -2.455) 4.698 6.969 ( -3.101 3.101 8.178) 9.280 7.407 ( 2.951 -2.951 1.321) 4.377 11.198 ( 2.320 -2.320 -0.393) 3.304 11.289 ( 0.006 -0.006 1.990) 1.990 11.527 ( -2.438 2.438 0.309) 3.462 11.547 ( 1.346 -1.346 -0.478) 1.963 12.748 ( -1.438 1.438 -1.504) 2.530 14.104 ( 0.387 -0.387 -2.040) 2.112 ======================= Grid point 37 (26/47) ======================= q-point: (-0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.521 ( 1.332 -1.332 2.301) 2.974 1.540 ( 2.631 -2.631 1.915) 4.185 1.649 ( -0.554 0.554 -0.959) 1.238 1.740 ( -1.675 1.675 -1.113) 2.617 1.860 ( -4.270 4.270 -0.565) 6.065 2.107 ( 4.136 -4.136 2.344) 6.302 2.444 ( 2.303 -2.303 -5.608) 6.485 2.480 ( -5.584 5.584 -0.193) 7.899 2.609 ( -3.839 3.839 0.719) 5.477 2.695 ( -6.187 6.187 0.448) 8.761 3.105 ( 7.694 -7.694 0.692) 10.903 3.249 ( 5.811 -5.811 2.665) 8.639 3.741 ( 3.575 -3.575 5.338) 7.352 3.969 ( -2.522 2.522 2.839) 4.559 4.064 ( 2.052 -2.052 0.483) 2.941 4.673 ( 0.377 -0.377 -3.914) 3.950 4.816 ( -0.661 0.661 1.252) 1.562 5.193 ( -9.445 9.445 -5.995) 14.640 5.302 ( -1.172 1.172 2.414) 2.928 5.515 ( -5.137 5.137 3.670) 8.139 5.648 ( 9.214 -9.214 -0.884) 13.061 5.907 ( 3.726 -3.726 -2.657) 5.901 7.107 ( -1.433 1.433 7.570) 7.836 7.317 ( 4.089 -4.089 -3.273) 6.645 11.151 ( 1.518 -1.518 -0.233) 2.160 11.327 ( -0.643 0.643 3.362) 3.483 11.491 ( 2.027 -2.027 -2.595) 3.867 11.576 ( -1.674 1.674 0.206) 2.377 12.769 ( -1.347 1.347 -0.590) 1.994 14.087 ( -0.428 0.428 -0.870) 1.060 ======================= Grid point 39 (27/47) ======================= q-point: (-0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.455 ( 5.393 -5.393 -0.000) 7.627 1.469 ( 3.921 -3.921 -0.000) 5.545 1.667 ( -1.490 1.490 0.000) 2.107 1.784 ( -2.357 2.357 0.000) 3.333 1.918 ( -0.291 0.291 0.000) 0.412 2.047 ( 2.051 -2.051 -0.000) 2.900 2.359 ( 1.907 -1.907 -0.000) 2.697 2.589 ( -3.690 3.690 0.000) 5.219 2.684 ( -2.032 2.032 0.000) 2.873 2.825 ( -5.077 5.077 0.000) 7.180 2.927 ( 8.089 -8.089 -0.000) 11.439 3.108 ( 7.749 -7.749 -0.000) 10.959 3.665 ( 5.400 -5.400 -0.000) 7.637 4.017 ( 2.772 -2.772 -0.000) 3.920 4.048 ( -2.445 2.445 0.000) 3.457 4.650 ( -0.787 0.787 0.000) 1.114 4.815 ( 0.670 -0.670 -0.000) 0.948 5.360 ( -2.361 2.361 0.000) 3.339 5.365 ( -7.764 7.764 0.000) 10.979 5.449 ( 6.742 -6.742 -0.000) 9.535 5.662 ( -5.251 5.251 0.000) 7.427 5.797 ( 4.090 -4.090 -0.000) 5.784 7.121 ( 8.592 -8.592 -0.000) 12.151 7.233 ( -2.911 2.911 0.000) 4.117 11.128 ( 0.432 -0.432 -0.000) 0.612 11.385 ( -1.596 1.596 0.000) 2.256 11.409 ( 2.722 -2.722 -0.000) 3.849 11.603 ( -0.587 0.587 0.000) 0.830 12.791 ( -0.935 0.935 0.000) 1.322 14.104 ( -1.492 1.492 0.000) 2.110 ======================= Grid point 46 (28/47) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.416 ( -0.000 0.000 9.732) 9.732 1.416 ( -0.000 0.000 9.732) 9.732 1.670 ( 0.000 -0.000 -3.265) 3.265 1.742 ( 0.000 -0.000 -4.625) 4.625 1.742 ( 0.000 -0.000 -4.625) 4.625 2.258 ( -0.000 0.000 11.869) 11.869 2.299 ( 0.000 -0.000 -0.562) 0.562 2.299 ( 0.000 -0.000 -0.562) 0.562 2.360 ( -0.000 0.000 1.702) 1.702 2.722 ( 0.000 -0.000 -10.175) 10.175 3.338 ( -0.000 0.000 12.053) 12.053 3.338 ( -0.000 0.000 12.053) 12.053 3.874 ( 0.000 -0.000 -0.082) 0.082 3.874 ( 0.000 -0.000 -0.082) 0.082 4.018 ( -0.000 0.000 3.052) 3.052 4.736 ( 0.000 -0.000 -0.810) 0.810 4.736 ( 0.000 -0.000 -0.810) 0.810 4.827 ( 0.000 -0.000 -3.217) 3.217 5.292 ( 0.000 -0.000 -0.937) 0.937 5.292 ( 0.000 -0.000 -0.937) 0.937 6.081 ( 0.000 -0.000 -1.760) 1.760 6.081 ( 0.000 -0.000 -1.760) 1.760 6.855 ( -0.000 0.000 8.163) 8.163 7.487 ( -0.000 0.000 3.519) 3.519 11.286 ( 0.000 -0.000 -0.079) 0.079 11.286 ( 0.000 -0.000 -0.079) 0.079 11.436 ( 0.000 -0.000 -0.028) 0.028 11.587 ( -0.000 0.000 1.725) 1.725 12.707 ( 0.000 -0.000 -2.004) 2.004 14.119 ( 0.000 -0.000 -2.276) 2.276 ======================= Grid point 47 (29/47) ======================= q-point: ( 0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.519 ( -0.584 0.584 6.660) 6.711 1.545 ( -2.362 2.362 7.807) 8.492 1.641 ( -0.024 0.024 -1.635) 1.635 1.695 ( -0.469 0.469 -4.246) 4.298 1.696 ( -0.929 0.929 -5.343) 5.502 2.275 ( 2.039 -2.039 2.381) 3.740 2.302 ( -1.347 1.347 -0.265) 1.924 2.400 ( -2.135 2.135 6.297) 6.983 2.433 ( -4.551 4.551 0.771) 6.481 2.586 ( 1.690 -1.690 -9.450) 9.747 3.397 ( 4.271 -4.271 5.415) 8.112 3.425 ( 1.966 -1.966 6.204) 6.799 3.845 ( 1.663 -1.663 2.188) 3.212 3.881 ( -1.137 1.137 -0.193) 1.619 4.068 ( -1.553 1.553 -0.030) 2.197 4.717 ( 0.951 -0.951 -0.956) 1.650 4.755 ( -1.819 1.819 2.910) 3.883 4.847 ( -4.307 4.307 -4.921) 7.830 5.285 ( 0.086 -0.086 0.122) 0.172 5.318 ( -2.725 2.725 0.376) 3.872 6.003 ( 5.193 -5.193 -0.989) 7.411 6.043 ( 1.800 -1.800 -1.288) 2.853 6.960 ( -2.905 2.905 4.079) 5.789 7.492 ( 2.304 -2.304 1.710) 3.679 11.251 ( 2.441 -2.441 -0.123) 3.454 11.291 ( -0.538 0.538 0.233) 0.796 11.471 ( -2.512 2.512 0.070) 3.554 11.586 ( 1.456 -1.456 0.654) 2.161 12.703 ( -1.143 1.143 -1.019) 1.911 14.094 ( 0.383 -0.383 -1.185) 1.303 ======================= Grid point 48 (30/47) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( 0.532 -0.532 -0.000) 0.753 1.608 ( 1.966 -1.966 -0.000) 2.780 1.636 ( -0.196 0.196 0.000) 0.277 1.691 ( -1.617 1.617 0.000) 2.287 1.732 ( -5.944 5.944 0.000) 8.406 2.223 ( 4.193 -4.193 -0.000) 5.930 2.364 ( -4.239 4.239 0.000) 5.995 2.462 ( 2.154 -2.154 -0.000) 3.046 2.520 ( -3.755 3.755 0.000) 5.311 2.560 ( -6.070 6.070 0.000) 8.584 3.284 ( 7.420 -7.420 -0.000) 10.493 3.383 ( 4.450 -4.450 -0.000) 6.294 3.835 ( 1.744 -1.744 -0.000) 2.466 3.925 ( -2.480 2.480 0.000) 3.507 4.082 ( -0.071 0.071 0.000) 0.100 4.678 ( 1.596 -1.596 -0.000) 2.257 4.819 ( -0.581 0.581 0.000) 0.822 4.949 ( -8.695 8.695 0.000) 12.297 5.293 ( -0.597 0.597 0.000) 0.844 5.413 ( -5.088 5.088 0.000) 7.195 5.843 ( 8.302 -8.302 -0.000) 11.740 5.976 ( 3.356 -3.356 -0.000) 4.747 7.064 ( -4.102 4.102 0.000) 5.801 7.422 ( 4.705 -4.705 -0.000) 6.653 11.194 ( 2.376 -2.376 -0.000) 3.360 11.315 ( -1.298 1.298 0.000) 1.836 11.530 ( -2.507 2.507 0.000) 3.546 11.540 ( 2.714 -2.714 -0.000) 3.837 12.730 ( -1.664 1.664 0.000) 2.353 14.080 ( 0.239 -0.239 -0.000) 0.339 ======================= Grid point 60 (31/47) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.563 ( -0.000 0.000 0.000) 0.000 1.563 ( -0.000 0.000 0.000) 0.000 1.631 ( -0.000 0.000 0.000) 0.000 1.653 ( 0.000 -0.000 -0.000) 0.000 1.653 ( 0.000 -0.000 -0.000) 0.000 2.292 ( -0.000 0.000 0.000) 0.000 2.292 ( -0.000 0.000 0.000) 0.000 2.380 ( -0.000 0.000 0.000) 0.000 2.471 ( -0.000 0.000 0.000) 0.000 2.514 ( 0.000 -0.000 -0.000) 0.000 3.488 ( -0.000 0.000 0.000) 0.000 3.488 ( -0.000 0.000 0.000) 0.000 3.862 ( -0.000 0.000 0.000) 0.000 3.862 ( -0.000 0.000 0.000) 0.000 4.053 ( -0.000 0.000 0.000) 0.000 4.726 ( -0.000 0.000 0.000) 0.000 4.726 ( -0.000 0.000 0.000) 0.000 4.795 ( -0.000 0.000 0.000) 0.000 5.286 ( -0.000 0.000 0.000) 0.000 5.286 ( -0.000 0.000 0.000) 0.000 6.057 ( -0.000 0.000 0.000) 0.000 6.057 ( -0.000 0.000 0.000) 0.000 6.949 ( -0.000 0.000 0.000) 0.000 7.529 ( -0.000 0.000 0.000) 0.000 11.285 ( -0.000 0.000 0.000) 0.000 11.285 ( -0.000 0.000 0.000) 0.000 11.436 ( -0.000 0.000 0.000) 0.000 11.608 ( -0.000 0.000 0.000) 0.000 12.683 ( -0.000 0.000 0.000) 0.000 14.092 ( -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: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.903 ( -0.000 7.345 14.367) 16.135 0.970 ( -0.000 10.534 12.954) 16.697 1.522 ( -0.000 7.777 21.081) 22.469 1.842 ( 0.000 -2.441 -4.092) 4.765 1.915 ( 0.000 -0.481 -2.873) 2.913 1.934 ( 0.000 1.209 -1.717) 2.100 2.304 ( -0.000 1.599 -0.139) 1.605 2.365 ( -0.000 7.297 2.496) 7.712 2.425 ( -0.000 8.259 -1.162) 8.340 2.628 ( -0.000 1.436 16.298) 16.361 2.668 ( -0.000 4.526 13.628) 14.360 2.807 ( -0.000 -5.503 5.814) 8.005 3.641 ( 0.000 -5.890 0.827) 5.948 3.796 ( -0.000 2.405 3.684) 4.400 3.930 ( -0.000 6.013 5.627) 8.235 4.746 ( 0.000 -0.980 -1.189) 1.541 4.770 ( -0.000 0.482 0.017) 0.482 5.291 ( 0.000 1.955 -7.160) 7.422 5.496 ( 0.000 1.163 -6.849) 6.947 5.501 ( 0.000 4.924 -10.859) 11.923 5.957 ( 0.000 -7.485 3.447) 8.240 5.966 ( 0.000 -10.191 4.653) 11.203 6.444 ( -0.000 9.974 11.608) 15.304 7.290 ( -0.000 0.398 2.711) 2.740 11.215 ( 0.000 -4.104 -0.167) 4.107 11.298 ( -0.000 0.690 0.232) 0.728 11.448 ( -0.000 -0.260 0.363) 0.447 11.533 ( -0.000 2.946 1.136) 3.158 12.832 ( 0.000 0.321 -2.097) 2.121 14.248 ( 0.000 -1.521 -3.150) 3.498 ======================= Grid point 133 (33/47) ======================= q-point: ( 0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( -3.743 6.868 11.218) 13.676 1.214 ( -1.892 7.442 10.151) 12.729 1.770 ( -0.374 -0.727 -1.270) 1.511 1.790 ( -2.126 2.776 7.095) 7.910 1.869 ( 0.753 -0.771 -3.202) 3.379 1.949 ( 0.516 2.577 2.218) 3.439 2.334 ( -4.512 0.694 -0.289) 4.574 2.504 ( -0.105 9.746 -0.725) 9.773 2.522 ( -2.928 9.872 1.911) 10.473 2.748 ( 1.873 -3.865 2.456) 4.947 2.839 ( -1.219 1.358 15.778) 15.883 2.885 ( 0.024 1.213 11.452) 11.516 3.573 ( 2.046 -4.808 1.203) 5.362 3.864 ( 0.681 2.797 2.719) 3.959 4.027 ( 2.421 2.746 3.852) 5.314 4.729 ( -2.582 -0.409 -1.833) 3.193 4.796 ( -3.029 1.257 0.024) 3.279 5.258 ( 0.703 0.995 -1.300) 1.782 5.412 ( 2.313 1.770 -6.109) 6.768 5.482 ( -4.252 6.545 -10.589) 13.155 5.824 ( 6.420 -8.650 1.969) 10.951 5.965 ( -5.311 -8.813 2.340) 10.552 6.657 ( 4.632 8.629 12.193) 15.639 7.328 ( -2.466 -0.494 1.586) 2.974 11.172 ( -0.084 -3.282 -0.033) 3.283 11.281 ( 4.918 0.961 0.775) 5.071 11.475 ( -4.264 -0.543 0.299) 4.309 11.572 ( 0.093 2.243 0.546) 2.310 12.815 ( -0.350 0.377 -1.858) 1.928 14.191 ( 0.364 -1.705 -3.087) 3.545 ======================= Grid point 134 (34/47) ======================= q-point: ( 0.50 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.363 ( -2.689 4.637 7.211) 8.985 1.391 ( -1.202 3.732 6.738) 7.796 1.723 ( -1.303 -1.645 -3.180) 3.810 1.813 ( 0.773 -0.859 -2.995) 3.210 1.879 ( -0.606 2.366 1.067) 2.665 2.004 ( 1.512 0.151 3.648) 3.952 2.423 ( -8.158 1.889 0.828) 8.415 2.591 ( -0.366 6.334 -0.052) 6.345 2.680 ( 1.366 -1.826 -2.701) 3.535 2.708 ( -3.261 9.937 1.191) 10.526 2.953 ( 0.211 -4.745 4.213) 6.349 3.026 ( 0.819 0.438 13.154) 13.187 3.538 ( 4.309 -0.705 4.556) 6.310 3.897 ( 2.707 2.947 1.670) 4.336 4.019 ( 4.692 -1.968 2.135) 5.518 4.763 ( -6.261 0.167 -1.166) 6.371 4.844 ( -3.583 1.323 -2.304) 4.460 5.255 ( 3.918 1.851 0.896) 4.425 5.378 ( -0.372 1.798 1.046) 2.114 5.498 ( -5.211 5.662 -8.886) 11.754 5.669 ( 5.083 -7.576 -1.835) 9.306 5.943 ( -3.510 -6.138 0.356) 7.080 6.797 ( 8.453 4.951 12.093) 15.563 7.364 ( -3.790 -0.529 -0.638) 3.880 11.145 ( -0.126 -1.946 0.189) 1.959 11.246 ( 5.225 0.686 1.862) 5.589 11.521 ( -4.267 -0.505 -0.199) 4.301 11.591 ( 0.258 1.393 -0.370) 1.465 12.807 ( -0.634 0.297 -1.359) 1.528 14.141 ( -0.065 -1.160 -2.370) 2.639 ======================= Grid point 135 (35/47) ======================= q-point: (-0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.454 ( 1.932 0.000 1.932) 2.732 1.457 ( 2.218 0.000 2.218) 3.137 1.700 ( -2.132 0.000 -2.132) 3.016 1.782 ( -1.071 -0.000 -1.071) 1.515 1.907 ( 0.218 0.000 0.218) 0.308 2.004 ( 1.978 -0.000 1.978) 2.797 2.535 ( -3.588 -0.000 -3.588) 5.075 2.590 ( -2.527 -0.000 -2.527) 3.574 2.634 ( -0.145 0.000 -0.145) 0.205 2.864 ( -0.509 0.000 -0.509) 0.719 2.879 ( -0.760 -0.000 -0.760) 1.075 3.103 ( 7.044 -0.000 7.044) 9.962 3.541 ( 6.065 0.000 6.065) 8.578 3.920 ( 2.251 0.000 2.251) 3.183 3.971 ( 3.634 -0.000 3.634) 5.139 4.812 ( -4.607 0.000 -4.607) 6.516 4.845 ( -3.076 0.000 -3.076) 4.350 5.239 ( 2.390 0.000 2.390) 3.380 5.473 ( 3.722 -0.000 3.722) 5.264 5.484 ( 2.880 0.000 2.880) 4.073 5.548 ( -10.410 0.000 -10.410) 14.722 5.928 ( -1.590 0.000 -1.590) 2.248 6.845 ( 10.886 0.000 10.886) 15.395 7.380 ( -2.905 0.000 -2.905) 4.109 11.136 ( 0.073 0.000 0.073) 0.104 11.230 ( 3.656 0.000 3.656) 5.170 11.543 ( -2.137 0.000 -2.137) 3.022 11.594 ( -0.266 0.000 -0.266) 0.376 12.805 ( -0.923 0.000 -0.923) 1.305 14.121 ( -1.171 0.000 -1.171) 1.656 ======================= Grid point 144 (36/47) ======================= q-point: ( 0.40 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.204 ( -0.000 4.223 12.293) 12.998 1.246 ( -0.000 6.467 11.559) 13.245 1.746 ( 0.000 -1.487 -4.240) 4.493 1.827 ( -0.000 0.323 0.732) 0.801 1.837 ( 0.000 -0.179 -3.972) 3.976 1.976 ( -0.000 2.965 10.828) 11.227 2.297 ( -0.000 0.450 -0.403) 0.604 2.404 ( -0.000 7.614 -0.448) 7.627 2.422 ( -0.000 8.090 2.443) 8.451 2.819 ( 0.000 -5.305 -2.329) 5.794 3.010 ( -0.000 0.624 16.906) 16.917 3.015 ( -0.000 -0.202 12.963) 12.964 3.683 ( 0.000 -7.826 3.062) 8.404 3.873 ( -0.000 2.447 2.810) 3.726 4.037 ( -0.000 4.509 3.554) 5.741 4.710 ( 0.000 -1.815 -1.402) 2.294 4.765 ( -0.000 0.952 -0.437) 1.048 5.131 ( -0.000 11.462 -7.625) 13.767 5.329 ( 0.000 -1.082 -3.444) 3.610 5.362 ( 0.000 1.155 -4.702) 4.842 6.005 ( 0.000 -7.935 0.547) 7.954 6.025 ( 0.000 -7.247 0.706) 7.282 6.711 ( -0.000 8.020 11.699) 14.184 7.364 ( -0.000 -1.995 3.723) 4.224 11.216 ( 0.000 -4.293 0.190) 4.298 11.304 ( -0.000 1.423 0.252) 1.445 11.461 ( -0.000 -0.009 0.787) 0.787 11.555 ( -0.000 1.736 0.786) 1.906 12.779 ( 0.000 1.125 -2.482) 2.725 14.173 ( 0.000 -1.137 -3.358) 3.546 ======================= Grid point 145 (37/47) ======================= q-point: ( 0.50 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( -1.586 3.697 8.940) 9.803 1.426 ( -0.663 3.894 8.697) 9.552 1.693 ( -0.415 -1.004 -3.135) 3.318 1.787 ( 0.207 -0.361 -3.919) 3.941 1.835 ( -0.904 2.738 -2.057) 3.542 2.084 ( 1.453 -1.388 6.666) 6.962 2.332 ( -5.017 1.608 0.026) 5.268 2.500 ( -0.231 8.958 0.601) 8.981 2.568 ( -2.782 9.920 1.771) 10.453 2.697 ( 1.374 -5.087 -6.632) 8.470 3.085 ( 0.308 -7.256 6.245) 9.579 3.189 ( 1.316 0.374 13.997) 14.064 3.657 ( 2.215 -2.920 6.230) 7.229 3.914 ( 2.366 3.023 1.691) 4.195 4.085 ( 1.002 -0.029 1.201) 1.565 4.708 ( -2.798 -0.342 0.540) 2.871 4.779 ( -0.743 1.774 -1.382) 2.369 5.189 ( -4.441 9.747 -8.892) 13.921 5.301 ( 1.942 0.791 -1.660) 2.674 5.358 ( -2.483 2.550 1.425) 3.834 5.851 ( 7.248 -9.095 0.037) 11.630 5.978 ( -2.795 -6.821 -1.006) 7.440 6.912 ( 1.449 6.933 9.923) 12.192 7.367 ( -0.344 -3.444 1.741) 3.874 11.176 ( 0.077 -3.241 0.210) 3.249 11.306 ( 3.645 1.785 1.382) 4.287 11.487 ( -3.434 -1.199 0.780) 3.720 11.571 ( 0.413 1.505 -0.638) 1.686 12.772 ( -0.601 1.328 -1.824) 2.335 14.125 ( 0.076 -1.055 -2.666) 2.869 ======================= Grid point 146 (38/47) ======================= q-point: ( 0.60 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.497 ( 0.774 1.289 4.564) 4.805 1.518 ( 2.014 0.051 4.268) 4.720 1.663 ( -0.656 -0.155 -1.942) 2.055 1.750 ( -1.184 0.057 -2.368) 2.648 1.872 ( -2.464 3.120 -1.196) 4.152 2.077 ( 3.252 -2.869 3.039) 5.295 2.437 ( -7.464 2.592 0.087) 7.902 2.531 ( 1.192 -1.720 -7.936) 8.207 2.611 ( -1.317 3.152 0.847) 3.520 2.732 ( -2.963 10.612 0.843) 11.050 2.999 ( 0.685 -12.352 0.595) 12.385 3.270 ( 7.233 -0.051 7.751) 10.602 3.684 ( 4.392 -1.025 7.156) 8.458 3.950 ( 0.815 2.805 2.980) 4.173 4.055 ( 2.431 -2.478 0.769) 3.556 4.732 ( -0.796 0.518 -3.020) 3.166 4.794 ( -1.776 0.817 0.179) 1.963 5.255 ( -9.969 5.767 -9.156) 14.713 5.279 ( 0.942 0.442 0.710) 1.260 5.486 ( -2.175 6.144 6.095) 8.923 5.657 ( 8.443 -8.737 -0.784) 12.176 5.914 ( -0.592 -4.018 -2.535) 4.787 7.045 ( 4.367 2.776 9.566) 10.876 7.333 ( -0.550 -2.691 -2.275) 3.566 11.147 ( 0.510 -1.458 -0.009) 1.545 11.310 ( 3.187 1.030 3.613) 4.927 11.502 ( -1.844 -1.464 -1.786) 2.955 11.577 ( -0.726 1.132 -0.558) 1.456 12.778 ( -0.963 0.894 -1.043) 1.678 14.095 ( -0.635 -0.241 -1.555) 1.697 ======================= Grid point 147 (39/47) ======================= q-point: (-0.30 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.468 ( 5.760 -3.697 -0.156) 6.846 1.488 ( 5.360 -1.882 0.629) 5.716 1.668 ( -1.727 1.092 -0.689) 2.156 1.771 ( -3.179 1.071 -0.078) 3.355 1.900 ( -1.496 -1.635 -0.425) 2.256 2.054 ( 3.004 0.324 1.935) 3.588 2.383 ( 1.153 -2.766 -5.576) 6.331 2.585 ( -5.664 4.422 0.138) 7.187 2.645 ( -2.293 -2.350 0.518) 3.324 2.836 ( 1.427 -13.268 -0.957) 13.379 2.879 ( -1.129 9.700 0.131) 9.767 3.200 ( 13.111 -0.727 1.897) 13.268 3.664 ( 6.446 -2.714 3.481) 7.812 3.988 ( 1.269 -3.076 3.047) 4.512 4.046 ( -0.009 2.617 2.040) 3.318 4.691 ( 0.874 1.291 -3.906) 4.205 4.811 ( -0.954 -0.977 -0.656) 1.515 5.310 ( -5.065 -0.347 0.979) 5.170 5.330 ( -8.989 -0.084 -3.655) 9.704 5.463 ( 7.017 -6.594 -1.527) 9.749 5.658 ( -1.006 7.572 6.638) 10.119 5.856 ( 1.611 1.740 -4.174) 4.800 7.064 ( 7.959 -5.739 7.681) 12.461 7.292 ( -0.724 2.379 -4.477) 5.121 11.134 ( 0.579 0.416 -0.095) 0.719 11.338 ( 1.917 -0.451 5.629) 5.964 11.461 ( 0.047 0.074 -4.945) 4.946 11.594 ( -1.193 -0.196 0.102) 1.213 12.788 ( -1.202 0.112 -0.456) 1.291 14.102 ( -1.785 0.905 -0.468) 2.056 ======================= Grid point 148 (40/47) ======================= q-point: (-0.20 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.324 ( 9.089 -6.022 -0.000) 10.903 1.376 ( 8.044 -4.775 -0.000) 9.355 1.707 ( -2.899 1.927 0.000) 3.481 1.823 ( -3.473 1.153 0.000) 3.660 1.869 ( 1.216 -3.053 -0.000) 3.286 2.025 ( 4.583 -1.132 -0.000) 4.721 2.320 ( 0.238 -1.485 -0.000) 1.504 2.587 ( -0.373 -6.401 -0.000) 6.412 2.661 ( 2.093 -12.750 -0.000) 12.921 2.707 ( -3.286 3.712 0.000) 4.958 2.956 ( 4.178 5.191 0.000) 6.664 3.031 ( 15.794 -1.418 -0.000) 15.858 3.589 ( 5.183 -0.168 -0.000) 5.186 3.943 ( 2.883 -3.565 -0.000) 4.585 4.085 ( 0.436 0.201 -0.000) 0.481 4.682 ( -0.978 1.301 0.000) 1.628 4.792 ( 0.156 -1.262 -0.000) 1.272 5.311 ( 4.903 -3.221 -0.000) 5.866 5.384 ( -4.846 -0.318 0.000) 4.856 5.395 ( -12.899 -7.353 0.000) 14.847 5.815 ( -0.625 8.242 0.000) 8.266 5.834 ( 4.252 8.032 0.000) 9.088 6.914 ( 9.892 -9.570 -0.000) 13.763 7.304 ( 0.732 3.173 0.000) 3.257 11.143 ( 0.228 1.991 0.000) 2.004 11.349 ( 1.294 -2.475 -0.000) 2.793 11.430 ( 0.250 2.116 0.000) 2.131 11.595 ( -0.261 -1.284 -0.000) 1.310 12.798 ( -1.545 -0.373 0.000) 1.589 14.140 ( -2.722 1.654 0.000) 3.185 ======================= Grid point 155 (41/47) ======================= q-point: ( 0.50 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.442 ( -0.000 2.165 8.904) 9.163 1.477 ( -0.000 4.103 9.001) 9.892 1.665 ( 0.000 -0.365 -2.754) 2.778 1.741 ( 0.000 -0.086 -4.595) 4.596 1.764 ( 0.000 2.199 -4.272) 4.805 2.205 ( -0.000 -3.136 7.582) 8.205 2.288 ( -0.000 0.398 -0.382) 0.552 2.413 ( -0.000 7.906 1.488) 8.045 2.467 ( -0.000 7.998 1.483) 8.134 2.669 ( 0.000 -4.211 -9.250) 10.163 3.250 ( 0.000 -8.103 7.148) 10.805 3.343 ( -0.000 0.357 11.977) 11.982 3.778 ( -0.000 -4.307 5.030) 6.622 3.906 ( -0.000 2.678 0.112) 2.681 4.079 ( -0.000 2.071 0.267) 2.088 4.715 ( -0.000 -0.252 2.183) 2.198 4.751 ( -0.000 1.315 -0.700) 1.490 4.954 ( -0.000 8.395 -7.672) 11.373 5.296 ( 0.000 0.272 -1.381) 1.408 5.327 ( -0.000 3.387 1.853) 3.860 5.991 ( 0.000 -7.304 -1.306) 7.420 6.010 ( 0.000 -5.810 -1.546) 6.012 6.931 ( -0.000 6.152 7.302) 9.548 7.442 ( 0.000 -3.882 2.845) 4.813 11.220 ( 0.000 -3.967 0.124) 3.969 11.309 ( -0.000 2.058 0.167) 2.065 11.480 ( -0.000 1.674 0.807) 1.858 11.568 ( 0.000 -1.117 0.369) 1.176 12.729 ( -0.000 1.764 -1.731) 2.472 14.109 ( 0.000 -0.838 -2.177) 2.332 ======================= Grid point 156 (42/47) ======================= q-point: ( 0.60 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.546 ( 0.684 1.497 5.450) 5.693 1.589 ( 1.704 0.725 5.134) 5.458 1.642 ( -0.114 0.029 -1.218) 1.223 1.700 ( -1.710 0.224 -3.363) 3.779 1.767 ( -2.773 4.903 -3.396) 6.577 2.198 ( 3.583 -4.477 3.478) 6.707 2.335 ( -5.559 2.072 0.372) 5.944 2.482 ( 0.821 -0.180 -4.373) 4.453 2.558 ( -0.689 3.300 -1.641) 3.749 2.596 ( -2.543 9.625 0.662) 9.978 3.165 ( 0.481 -13.560 1.488) 13.650 3.422 ( 5.529 0.212 5.883) 8.076 3.804 ( 1.627 -1.412 5.080) 5.518 3.938 ( -0.138 3.469 0.474) 3.504 4.080 ( -0.404 -1.064 -1.128) 1.602 4.723 ( 3.800 1.184 -0.502) 4.011 4.788 ( -1.648 0.912 3.457) 3.937 4.987 ( -7.228 6.821 -7.553) 12.483 5.286 ( -0.148 0.090 0.018) 0.174 5.433 ( -2.089 7.408 2.848) 8.207 5.836 ( 6.779 -9.005 -0.822) 11.301 5.942 ( -1.164 -6.180 -1.466) 6.457 7.072 ( -1.014 6.530 3.902) 7.675 7.397 ( 2.130 -5.876 0.751) 6.295 11.179 ( 0.627 -2.877 0.041) 2.945 11.334 ( 1.022 2.934 0.815) 3.211 11.511 ( -0.991 -1.851 1.359) 2.501 11.546 ( 0.042 0.417 -1.463) 1.522 12.742 ( -0.780 1.886 -0.761) 2.178 14.081 ( -0.095 -0.642 -1.057) 1.240 ======================= Grid point 157 (43/47) ======================= q-point: (-0.30 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.557 ( 3.874 -0.060 -0.000) 3.874 1.560 ( 4.150 -2.364 -0.000) 4.776 1.643 ( -0.644 0.449 0.000) 0.784 1.721 ( -3.188 1.012 0.000) 3.344 1.852 ( -4.419 3.472 0.000) 5.620 2.124 ( 4.157 -3.430 -0.000) 5.390 2.397 ( 1.336 -3.406 -0.000) 3.659 2.453 ( -7.990 4.056 0.000) 8.961 2.625 ( -1.577 3.129 0.000) 3.504 2.742 ( -2.717 10.365 0.000) 10.715 3.003 ( 1.046 -14.445 -0.000) 14.483 3.356 ( 10.968 -0.209 -0.000) 10.970 3.782 ( 4.266 -2.646 -0.000) 5.020 3.998 ( -1.750 3.757 0.000) 4.144 4.053 ( 0.331 -2.552 -0.000) 2.573 4.682 ( 3.992 1.450 -0.000) 4.248 4.819 ( -0.264 -0.752 -0.000) 0.797 5.122 ( -11.481 5.246 0.000) 12.623 5.303 ( -2.061 0.228 0.000) 2.074 5.575 ( -2.772 8.990 0.000) 9.408 5.640 ( 8.597 -9.131 -0.000) 12.541 5.871 ( 1.097 -4.324 -0.000) 4.461 7.184 ( -1.455 6.254 0.000) 6.421 7.279 ( 5.213 -7.651 -0.000) 9.258 11.147 ( 0.879 -1.230 -0.000) 1.511 11.371 ( 0.368 3.412 0.000) 3.432 11.461 ( 1.825 -4.010 -0.000) 4.406 11.572 ( -1.964 0.977 0.000) 2.193 12.766 ( -1.094 1.079 0.000) 1.536 14.077 ( -0.848 0.132 0.000) 0.858 ======================= Grid point 166 (44/47) ======================= q-point: (-0.40 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.580 ( -0.000 1.427 0.000) 1.427 1.633 ( -0.000 0.132 0.000) 0.132 1.643 ( -0.000 6.187 0.000) 6.187 1.651 ( 0.000 -0.188 -0.000) 0.188 1.652 ( 0.000 -0.115 -0.000) 0.115 2.283 ( -0.000 0.493 0.000) 0.493 2.296 ( 0.000 -2.271 0.000) 2.271 2.484 ( -0.000 7.918 0.000) 7.918 2.487 ( 0.000 -2.390 0.002) 2.390 2.487 ( -0.000 3.854 -0.002) 3.854 3.328 ( 0.000 -12.416 0.000) 12.416 3.491 ( -0.000 0.227 0.000) 0.227 3.853 ( 0.000 -0.809 0.000) 0.809 3.898 ( -0.000 2.935 0.000) 2.935 4.071 ( -0.000 0.481 0.000) 0.481 4.742 ( -0.000 1.413 0.000) 1.413 4.800 ( -0.000 5.968 0.000) 5.968 4.808 ( -0.000 0.840 0.000) 0.840 5.284 ( 0.000 -0.157 0.000) 0.157 5.357 ( -0.000 6.120 0.000) 6.120 5.972 ( 0.000 -7.059 0.000) 7.059 5.987 ( 0.000 -5.743 0.000) 5.743 7.016 ( -0.000 5.490 0.000) 5.490 7.476 ( 0.000 -4.539 0.000) 4.539 11.222 ( 0.000 -3.811 0.000) 3.811 11.311 ( -0.000 2.312 0.000) 2.312 11.491 ( -0.000 3.141 0.000) 3.141 11.572 ( 0.000 -3.083 0.000) 3.083 12.709 ( -0.000 2.040 0.000) 2.040 14.083 ( 0.000 -0.726 0.000) 0.726 ======================= Grid point 262 (45/47) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.501 ( -0.000 2.856 6.740) 7.320 1.544 ( -0.000 1.548 6.746) 6.921 1.655 ( -0.000 -0.545 -1.627) 1.716 1.736 ( 0.000 -0.397 -4.221) 4.240 1.839 ( 0.000 3.668 -3.004) 4.742 2.128 ( -0.000 -3.138 4.285) 5.311 2.325 ( 0.000 2.739 0.184) 2.745 2.549 ( -0.000 -3.184 -8.800) 9.358 2.599 ( 0.000 4.040 0.631) 4.089 2.697 ( 0.000 12.380 1.126) 12.431 3.005 ( -0.000 -12.471 0.845) 12.500 3.351 ( -0.000 0.316 11.708) 11.712 3.740 ( 0.000 0.579 6.926) 6.950 3.981 ( -0.000 3.632 0.388) 3.653 4.073 ( 0.000 -2.357 -1.282) 2.683 4.712 ( -0.000 -0.684 3.924) 3.984 4.788 ( -0.000 1.759 -0.403) 1.805 5.121 ( 0.000 5.109 -11.379) 12.473 5.302 ( 0.000 0.257 -2.178) 2.193 5.452 ( -0.000 7.535 6.521) 9.965 5.791 ( 0.000 -9.892 -1.368) 9.986 5.872 ( 0.000 -4.754 -0.510) 4.781 7.098 ( 0.000 8.229 6.078) 10.230 7.326 ( -0.000 -6.154 1.031) 6.239 11.152 ( 0.000 -1.773 0.413) 1.820 11.374 ( -0.000 3.609 0.859) 3.710 11.452 ( -0.000 -3.381 1.611) 3.745 11.572 ( -0.000 0.768 -1.646) 1.817 12.766 ( 0.000 1.067 -1.176) 1.588 14.088 ( 0.000 -0.816 -1.764) 1.944 ======================= Grid point 263 (46/47) ======================= q-point: (-0.30 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.570 ( 3.066 0.000 3.066) 4.336 1.589 ( 3.076 -0.000 3.076) 4.350 1.643 ( -0.521 0.000 -0.521) 0.737 1.703 ( -2.488 0.000 -2.488) 3.518 1.844 ( -2.342 0.000 -2.342) 3.312 2.128 ( 2.972 -0.000 2.972) 4.203 2.392 ( -2.107 -0.000 -2.107) 2.980 2.421 ( -3.916 0.000 -3.916) 5.539 2.634 ( 0.092 0.000 0.092) 0.130 2.854 ( -0.012 0.000 -0.012) 0.017 2.857 ( -0.247 -0.000 -0.247) 0.349 3.425 ( 5.762 0.000 5.762) 8.148 3.787 ( 3.590 0.000 3.590) 5.076 4.006 ( 1.012 0.000 1.012) 1.431 4.039 ( -1.200 -0.000 -1.200) 1.697 4.745 ( 2.522 0.000 2.522) 3.567 4.794 ( 0.407 -0.000 0.407) 0.575 5.081 ( -8.189 0.000 -8.189) 11.581 5.287 ( -0.355 0.000 -0.355) 0.503 5.619 ( 2.781 -0.000 2.781) 3.933 5.636 ( 1.799 0.000 1.800) 2.545 5.849 ( -1.747 0.000 -1.747) 2.470 7.205 ( 4.423 0.000 4.423) 6.256 7.271 ( -1.434 -0.000 -1.434) 2.028 11.145 ( 0.245 0.000 0.245) 0.347 11.394 ( 2.933 0.000 2.933) 4.148 11.449 ( -1.488 0.000 -1.488) 2.104 11.563 ( -1.037 0.000 -1.037) 1.467 12.766 ( -0.568 -0.000 -0.568) 0.804 14.073 ( -0.692 0.000 -0.692) 0.979 ======================= Grid point 274 (47/47) ======================= q-point: (-0.30 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 7.23e-05 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.616 ( -0.000 1.543 0.000) 1.543 1.636 ( -0.000 0.121 0.000) 0.121 1.642 ( 0.000 -0.741 0.000) 0.741 1.649 ( 0.000 -0.110 -0.000) 0.110 1.782 ( -0.000 4.740 -0.000) 4.740 2.196 ( 0.000 -4.320 0.000) 4.320 2.327 ( -0.000 3.276 0.000) 3.276 2.413 ( 0.000 -3.972 -0.000) 3.972 2.610 ( -0.000 4.362 0.000) 4.362 2.710 ( -0.000 12.117 0.000) 12.117 3.013 ( 0.000 -14.591 0.000) 14.591 3.495 ( -0.000 0.141 0.000) 0.141 3.833 ( 0.000 -0.686 0.000) 0.686 3.977 ( -0.000 3.755 0.000) 3.755 4.049 ( 0.000 -2.378 0.000) 2.378 4.782 ( -0.000 1.894 0.000) 1.894 4.813 ( 0.000 -0.656 0.000) 0.656 4.936 ( -0.000 4.543 0.000) 4.543 5.281 ( 0.000 -0.098 0.000) 0.098 5.542 ( -0.000 9.896 0.000) 9.896 5.772 ( 0.000 -10.199 0.000) 10.199 5.852 ( 0.000 -4.561 0.000) 4.561 7.168 ( -0.000 7.677 0.000) 7.677 7.340 ( 0.000 -7.300 0.000) 7.300 11.157 ( 0.000 -1.608 0.000) 1.608 11.384 ( -0.000 4.067 0.000) 4.067 11.483 ( 0.000 -4.538 0.000) 4.538 11.541 ( -0.000 1.185 -0.000) 1.185 12.752 ( -0.000 1.289 0.000) 1.289 14.068 ( 0.000 -0.470 0.000) 0.470 =================== 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 10.0 379.530 379.530 379.530 0.000 -0.000 -0.000 3/30000 20.0 40.390 40.390 40.390 0.000 -0.000 -0.000 3/30000 30.0 15.273 15.273 15.273 0.000 -0.000 -0.000 3/30000 40.0 8.696 8.696 8.696 0.000 -0.000 -0.000 3/30000 50.0 5.941 5.941 5.941 0.000 -0.000 -0.000 3/30000 60.0 4.494 4.494 4.494 0.000 -0.000 -0.000 3/30000 70.0 3.622 3.622 3.622 0.000 -0.000 -0.000 3/30000 80.0 3.042 3.042 3.042 0.000 -0.000 -0.000 3/30000 90.0 2.628 2.628 2.628 0.000 -0.000 -0.000 3/30000 100.0 2.318 2.318 2.318 0.000 -0.000 -0.000 3/30000 110.0 2.075 2.075 2.075 0.000 -0.000 -0.000 3/30000 120.0 1.880 1.880 1.880 0.000 -0.000 -0.000 3/30000 130.0 1.720 1.720 1.720 0.000 -0.000 -0.000 3/30000 140.0 1.585 1.585 1.585 0.000 -0.000 -0.000 3/30000 150.0 1.471 1.471 1.471 0.000 -0.000 -0.000 3/30000 160.0 1.372 1.372 1.372 0.000 -0.000 -0.000 3/30000 170.0 1.286 1.286 1.286 0.000 -0.000 -0.000 3/30000 180.0 1.210 1.210 1.210 0.000 -0.000 -0.000 3/30000 190.0 1.143 1.143 1.143 0.000 -0.000 -0.000 3/30000 200.0 1.083 1.083 1.083 0.000 -0.000 -0.000 3/30000 210.0 1.029 1.029 1.029 0.000 -0.000 -0.000 3/30000 220.0 0.980 0.980 0.980 0.000 -0.000 -0.000 3/30000 230.0 0.936 0.936 0.936 0.000 -0.000 -0.000 3/30000 240.0 0.896 0.896 0.896 0.000 -0.000 -0.000 3/30000 250.0 0.859 0.859 0.859 0.000 -0.000 -0.000 3/30000 260.0 0.825 0.825 0.825 0.000 -0.000 -0.000 3/30000 270.0 0.793 0.793 0.793 0.000 -0.000 -0.000 3/30000 280.0 0.764 0.764 0.764 0.000 -0.000 -0.000 3/30000 290.0 0.737 0.737 0.737 0.000 -0.000 -0.000 3/30000 300.0 0.712 0.712 0.712 0.000 -0.000 -0.000 3/30000 310.0 0.689 0.689 0.689 0.000 -0.000 -0.000 3/30000 320.0 0.667 0.667 0.667 0.000 -0.000 -0.000 3/30000 330.0 0.646 0.646 0.646 0.000 -0.000 -0.000 3/30000 340.0 0.627 0.627 0.627 0.000 -0.000 -0.000 3/30000 350.0 0.609 0.609 0.609 0.000 -0.000 -0.000 3/30000 360.0 0.591 0.591 0.591 0.000 -0.000 -0.000 3/30000 370.0 0.575 0.575 0.575 0.000 -0.000 -0.000 3/30000 380.0 0.560 0.560 0.560 0.000 -0.000 -0.000 3/30000 390.0 0.545 0.545 0.545 0.000 -0.000 -0.000 3/30000 400.0 0.531 0.531 0.531 0.000 -0.000 -0.000 3/30000 410.0 0.518 0.518 0.518 0.000 -0.000 -0.000 3/30000 420.0 0.506 0.506 0.506 0.000 -0.000 -0.000 3/30000 430.0 0.494 0.494 0.494 0.000 -0.000 -0.000 3/30000 440.0 0.483 0.483 0.483 0.000 -0.000 -0.000 3/30000 450.0 0.472 0.472 0.472 0.000 -0.000 -0.000 3/30000 460.0 0.461 0.461 0.461 0.000 -0.000 -0.000 3/30000 470.0 0.451 0.451 0.451 0.000 -0.000 -0.000 3/30000 480.0 0.442 0.442 0.442 0.000 -0.000 -0.000 3/30000 490.0 0.433 0.433 0.433 0.000 -0.000 -0.000 3/30000 500.0 0.424 0.424 0.424 0.000 -0.000 -0.000 3/30000 510.0 0.416 0.416 0.416 0.000 -0.000 -0.000 3/30000 520.0 0.408 0.408 0.408 0.000 -0.000 -0.000 3/30000 530.0 0.400 0.400 0.400 0.000 -0.000 -0.000 3/30000 540.0 0.392 0.392 0.392 0.000 -0.000 -0.000 3/30000 550.0 0.385 0.385 0.385 0.000 -0.000 -0.000 3/30000 560.0 0.378 0.378 0.378 0.000 -0.000 -0.000 3/30000 570.0 0.372 0.372 0.372 0.000 -0.000 -0.000 3/30000 580.0 0.365 0.365 0.365 0.000 -0.000 -0.000 3/30000 590.0 0.359 0.359 0.359 0.000 -0.000 -0.000 3/30000 600.0 0.353 0.353 0.353 0.000 -0.000 -0.000 3/30000 610.0 0.347 0.347 0.347 0.000 -0.000 -0.000 3/30000 620.0 0.342 0.342 0.342 0.000 -0.000 -0.000 3/30000 630.0 0.336 0.336 0.336 0.000 -0.000 -0.000 3/30000 640.0 0.331 0.331 0.331 0.000 -0.000 -0.000 3/30000 650.0 0.326 0.326 0.326 0.000 -0.000 -0.000 3/30000 660.0 0.321 0.321 0.321 0.000 -0.000 -0.000 3/30000 670.0 0.316 0.316 0.316 0.000 -0.000 -0.000 3/30000 680.0 0.311 0.311 0.311 0.000 -0.000 -0.000 3/30000 690.0 0.307 0.307 0.307 0.000 -0.000 -0.000 3/30000 700.0 0.302 0.302 0.302 0.000 -0.000 -0.000 3/30000 710.0 0.298 0.298 0.298 0.000 -0.000 -0.000 3/30000 720.0 0.294 0.294 0.294 0.000 -0.000 -0.000 3/30000 730.0 0.290 0.290 0.290 0.000 -0.000 -0.000 3/30000 740.0 0.286 0.286 0.286 0.000 -0.000 -0.000 3/30000 750.0 0.282 0.282 0.282 0.000 -0.000 -0.000 3/30000 760.0 0.278 0.278 0.278 0.000 -0.000 -0.000 3/30000 770.0 0.275 0.275 0.275 0.000 -0.000 -0.000 3/30000 780.0 0.271 0.271 0.271 0.000 -0.000 -0.000 3/30000 790.0 0.268 0.268 0.268 0.000 -0.000 -0.000 3/30000 800.0 0.264 0.264 0.264 0.000 -0.000 -0.000 3/30000 810.0 0.261 0.261 0.261 0.000 -0.000 -0.000 3/30000 820.0 0.258 0.258 0.258 0.000 -0.000 -0.000 3/30000 830.0 0.255 0.255 0.255 0.000 -0.000 -0.000 3/30000 840.0 0.252 0.252 0.252 0.000 -0.000 -0.000 3/30000 850.0 0.249 0.249 0.249 0.000 -0.000 -0.000 3/30000 860.0 0.246 0.246 0.246 0.000 -0.000 -0.000 3/30000 870.0 0.243 0.243 0.243 0.000 -0.000 -0.000 3/30000 880.0 0.240 0.240 0.240 0.000 -0.000 -0.000 3/30000 890.0 0.238 0.238 0.238 0.000 -0.000 -0.000 3/30000 900.0 0.235 0.235 0.235 0.000 -0.000 -0.000 3/30000 910.0 0.232 0.232 0.232 0.000 -0.000 -0.000 3/30000 920.0 0.230 0.230 0.230 0.000 -0.000 -0.000 3/30000 930.0 0.227 0.227 0.227 0.000 -0.000 -0.000 3/30000 940.0 0.225 0.225 0.225 0.000 -0.000 -0.000 3/30000 950.0 0.223 0.223 0.223 0.000 -0.000 -0.000 3/30000 960.0 0.220 0.220 0.220 0.000 -0.000 -0.000 3/30000 970.0 0.218 0.218 0.218 0.000 -0.000 -0.000 3/30000 980.0 0.216 0.216 0.216 0.000 -0.000 -0.000 3/30000 990.0 0.214 0.214 0.214 0.000 -0.000 -0.000 3/30000 1000.0 0.211 0.211 0.211 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 2026-01-08 00:19:51]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|