----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 21:23:19]------------------------- Compiled with OpenMP support (max 32 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 4.190403520000000 4.190403520000000 b 4.190403520000000 0.000000000000000 4.190403520000000 c 4.190403520000000 4.190403520000000 0.000000000000000 Atomic positions (fractional): *1 O 0.23862422014888 0.76137577985112 0.23862422014888 15.999 2 O 0.23862422014888 0.23862422014888 0.76137577985112 15.999 3 O 0.76137577985112 0.76137577985112 0.23862422014888 15.999 4 O 0.76137577985112 0.23862422014888 0.23862422014888 15.999 5 O 0.76137577985112 0.23862422014888 0.76137577985112 15.999 6 O 0.23862422014888 0.76137577985112 0.76137577985112 15.999 *7 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 *8 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 9 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 *10 Er 0.50000000000000 0.50000000000000 0.50000000000000 167.259 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.380807040000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.380807040000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.380807040000001 Atomic positions (fractional): *1 O 0.50000000000000 0.73862422014888 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.73862422014888 15.999 > 2 3 O 0.00000000000000 0.00000000000000 0.76137577985112 15.999 > 3 4 O 0.23862422014888 0.00000000000000 0.00000000000000 15.999 > 4 5 O 0.50000000000000 0.26137577985112 0.00000000000000 15.999 > 5 6 O 0.76137577985112 0.00000000000000 0.00000000000000 15.999 > 6 7 O 0.50000000000000 0.23862422014888 0.50000000000000 15.999 > 1 8 O 0.50000000000000 0.50000000000000 0.23862422014888 15.999 > 2 9 O 0.00000000000000 0.50000000000000 0.26137577985112 15.999 > 3 10 O 0.23862422014888 0.50000000000000 0.50000000000000 15.999 > 4 11 O 0.50000000000000 0.76137577985112 0.50000000000000 15.999 > 5 12 O 0.76137577985112 0.50000000000000 0.50000000000000 15.999 > 6 13 O 0.00000000000000 0.73862422014888 0.50000000000000 15.999 > 1 14 O 0.00000000000000 0.00000000000000 0.23862422014888 15.999 > 2 15 O 0.50000000000000 0.00000000000000 0.26137577985112 15.999 > 3 16 O 0.73862422014888 0.00000000000000 0.50000000000000 15.999 > 4 17 O 0.00000000000000 0.26137577985112 0.50000000000000 15.999 > 5 18 O 0.26137577985112 0.00000000000000 0.50000000000000 15.999 > 6 19 O 0.00000000000000 0.23862422014888 0.00000000000000 15.999 > 1 20 O 0.00000000000000 0.50000000000000 0.73862422014888 15.999 > 2 21 O 0.50000000000000 0.50000000000000 0.76137577985112 15.999 > 3 22 O 0.73862422014888 0.50000000000000 0.00000000000000 15.999 > 4 23 O 0.00000000000000 0.76137577985112 0.00000000000000 15.999 > 5 24 O 0.26137577985112 0.50000000000000 0.00000000000000 15.999 > 6 *25 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 > 7 26 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 > 7 27 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 > 7 28 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 > 7 *29 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 8 30 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 9 31 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 8 32 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 9 33 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 8 34 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 9 35 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 8 36 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 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 8.380807040000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.380807040000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.380807040000001 Atomic positions (fractional): *1 O 0.50000000000000 0.73862422014888 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.73862422014888 15.999 > 2 3 O 0.00000000000000 0.00000000000000 0.76137577985112 15.999 > 3 4 O 0.23862422014888 0.00000000000000 0.00000000000000 15.999 > 4 5 O 0.50000000000000 0.26137577985112 0.00000000000000 15.999 > 5 6 O 0.76137577985112 0.00000000000000 0.00000000000000 15.999 > 6 7 O 0.50000000000000 0.23862422014888 0.50000000000000 15.999 > 1 8 O 0.50000000000000 0.50000000000000 0.23862422014888 15.999 > 2 9 O 0.00000000000000 0.50000000000000 0.26137577985112 15.999 > 3 10 O 0.23862422014888 0.50000000000000 0.50000000000000 15.999 > 4 11 O 0.50000000000000 0.76137577985112 0.50000000000000 15.999 > 5 12 O 0.76137577985112 0.50000000000000 0.50000000000000 15.999 > 6 13 O 0.00000000000000 0.73862422014888 0.50000000000000 15.999 > 1 14 O 0.00000000000000 0.00000000000000 0.23862422014888 15.999 > 2 15 O 0.50000000000000 0.00000000000000 0.26137577985112 15.999 > 3 16 O 0.73862422014888 0.00000000000000 0.50000000000000 15.999 > 4 17 O 0.00000000000000 0.26137577985112 0.50000000000000 15.999 > 5 18 O 0.26137577985112 0.00000000000000 0.50000000000000 15.999 > 6 19 O 0.00000000000000 0.23862422014888 0.00000000000000 15.999 > 1 20 O 0.00000000000000 0.50000000000000 0.73862422014888 15.999 > 2 21 O 0.50000000000000 0.50000000000000 0.76137577985112 15.999 > 3 22 O 0.73862422014888 0.50000000000000 0.00000000000000 15.999 > 4 23 O 0.00000000000000 0.76137577985112 0.00000000000000 15.999 > 5 24 O 0.26137577985112 0.50000000000000 0.00000000000000 15.999 > 6 *25 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 > 7 26 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 > 7 27 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 > 7 28 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 > 7 *29 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 8 30 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 9 31 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 8 32 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 9 33 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 8 34 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 9 35 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 8 36 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 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 ---------------------------- 4.3035059 0.0000000 0.0000000 0.0000000 4.3035059 0.0000000 0.0000000 0.0000000 4.3035059 -------------------------- Born effective charges -------------------------- 1 O -1.9788503 0.0000000 0.0000000 0.0000000 -3.3825517 0.0000000 0.0000000 0.0000000 -1.9788503 2 O -1.9788503 0.0000000 0.0000000 0.0000000 -1.9788503 0.0000000 0.0000000 0.0000000 -3.3825517 3 O -1.9788503 0.0000000 0.0000000 0.0000000 -1.9788503 0.0000000 0.0000000 0.0000000 -3.3825517 4 O -3.3825517 0.0000000 0.0000000 0.0000000 -1.9788503 0.0000000 0.0000000 0.0000000 -1.9788503 5 O -1.9788503 0.0000000 0.0000000 0.0000000 -3.3825517 0.0000000 0.0000000 0.0000000 -1.9788503 6 O -3.3825517 0.0000000 0.0000000 0.0000000 -1.9788503 0.0000000 0.0000000 0.0000000 -1.9788503 7 Sb 4.9171043 0.0000000 0.0000000 0.0000000 4.9171043 0.0000000 0.0000000 0.0000000 4.9171043 8 Ba 2.7546159 0.0000000 0.0000000 0.0000000 2.7546159 0.0000000 0.0000000 0.0000000 2.7546159 9 Ba 2.7546159 0.0000000 0.0000000 0.0000000 2.7546159 0.0000000 0.0000000 0.0000000 2.7546159 10 Er 4.2541685 0.0000000 0.0000000 0.0000000 4.2541685 0.0000000 0.0000000 0.0000000 4.2541685 ---------------------------------------------------------------------------- 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): 0.001 Solver_block: 80 / 80 - Time: 0.009 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 0.009 --------------------------------- 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 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-07 21:23:21]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:23:22]------------------------- Compiled with OpenMP support (max 32 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 4.190403520000000 4.190403520000000 b 4.190403520000000 0.000000000000000 4.190403520000000 c 4.190403520000000 4.190403520000000 0.000000000000000 Atomic positions (fractional): 1 O 0.23862422014888 0.76137577985112 0.23862422014888 15.999 2 O 0.23862422014888 0.23862422014888 0.76137577985112 15.999 3 O 0.76137577985112 0.76137577985112 0.23862422014888 15.999 4 O 0.76137577985112 0.23862422014888 0.23862422014888 15.999 5 O 0.76137577985112 0.23862422014888 0.76137577985112 15.999 6 O 0.23862422014888 0.76137577985112 0.76137577985112 15.999 7 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 8 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 9 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 10 Er 0.50000000000000 0.50000000000000 0.50000000000000 167.259 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.380807040000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.380807040000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.380807040000001 Atomic positions (fractional): 1 O 0.50000000000000 0.73862422014888 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.73862422014888 15.999 > 2 3 O 0.00000000000000 0.00000000000000 0.76137577985112 15.999 > 3 4 O 0.23862422014888 0.00000000000000 0.00000000000000 15.999 > 4 5 O 0.50000000000000 0.26137577985112 0.00000000000000 15.999 > 5 6 O 0.76137577985112 0.00000000000000 0.00000000000000 15.999 > 6 7 O 0.50000000000000 0.23862422014888 0.50000000000000 15.999 > 1 8 O 0.50000000000000 0.50000000000000 0.23862422014888 15.999 > 2 9 O 0.00000000000000 0.50000000000000 0.26137577985112 15.999 > 3 10 O 0.23862422014888 0.50000000000000 0.50000000000000 15.999 > 4 11 O 0.50000000000000 0.76137577985112 0.50000000000000 15.999 > 5 12 O 0.76137577985112 0.50000000000000 0.50000000000000 15.999 > 6 13 O 0.00000000000000 0.73862422014888 0.50000000000000 15.999 > 1 14 O 0.00000000000000 0.00000000000000 0.23862422014888 15.999 > 2 15 O 0.50000000000000 0.00000000000000 0.26137577985112 15.999 > 3 16 O 0.73862422014888 0.00000000000000 0.50000000000000 15.999 > 4 17 O 0.00000000000000 0.26137577985112 0.50000000000000 15.999 > 5 18 O 0.26137577985112 0.00000000000000 0.50000000000000 15.999 > 6 19 O 0.00000000000000 0.23862422014888 0.00000000000000 15.999 > 1 20 O 0.00000000000000 0.50000000000000 0.73862422014888 15.999 > 2 21 O 0.50000000000000 0.50000000000000 0.76137577985112 15.999 > 3 22 O 0.73862422014888 0.50000000000000 0.00000000000000 15.999 > 4 23 O 0.00000000000000 0.76137577985112 0.00000000000000 15.999 > 5 24 O 0.26137577985112 0.50000000000000 0.00000000000000 15.999 > 6 25 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 > 25 26 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 > 25 27 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 > 25 28 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 > 25 29 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 29 30 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 30 31 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 29 32 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 30 33 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 29 34 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 30 35 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 29 36 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 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 ---------------------------- 4.3035059 0.0000000 0.0000000 0.0000000 4.3035059 0.0000000 0.0000000 0.0000000 4.3035059 -------------------------- Born effective charges -------------------------- 1 O -1.9788503 0.0000000 0.0000000 0.0000000 -3.3825517 0.0000000 0.0000000 0.0000000 -1.9788503 2 O -1.9788503 0.0000000 0.0000000 0.0000000 -1.9788503 0.0000000 0.0000000 0.0000000 -3.3825517 3 O -1.9788503 0.0000000 0.0000000 0.0000000 -1.9788503 0.0000000 0.0000000 0.0000000 -3.3825517 4 O -3.3825517 0.0000000 0.0000000 0.0000000 -1.9788503 0.0000000 0.0000000 0.0000000 -1.9788503 5 O -1.9788503 0.0000000 0.0000000 0.0000000 -3.3825517 0.0000000 0.0000000 0.0000000 -1.9788503 6 O -3.3825517 0.0000000 0.0000000 0.0000000 -1.9788503 0.0000000 0.0000000 0.0000000 -1.9788503 7 Sb 4.9171043 0.0000000 0.0000000 0.0000000 4.9171043 0.0000000 0.0000000 0.0000000 4.9171043 8 Ba 2.7546159 0.0000000 0.0000000 0.0000000 2.7546159 0.0000000 0.0000000 0.0000000 2.7546159 9 Ba 2.7546159 0.0000000 0.0000000 0.0000000 2.7546159 0.0000000 0.0000000 0.0000000 2.7546159 10 Er 4.2541685 0.0000000 0.0000000 0.0000000 4.2541685 0.0000000 0.0000000 0.0000000 4.2541685 ---------------------------------------------------------------------------- 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: 0.00000017 (yyy) 0.00000017 (yyy) 0.00000017 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 21:23:24]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:23:24]------------------------- Compiled with OpenMP support (max 32 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 4.190403520000000 4.190403520000000 b 4.190403520000000 0.000000000000000 4.190403520000000 c 4.190403520000000 4.190403520000000 0.000000000000000 Atomic positions (fractional): 1 O 0.23862422014888 0.76137577985112 0.23862422014888 15.999 2 O 0.23862422014888 0.23862422014888 0.76137577985112 15.999 3 O 0.76137577985112 0.76137577985112 0.23862422014888 15.999 4 O 0.76137577985112 0.23862422014888 0.23862422014888 15.999 5 O 0.76137577985112 0.23862422014888 0.76137577985112 15.999 6 O 0.23862422014888 0.76137577985112 0.76137577985112 15.999 7 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 8 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 9 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 10 Er 0.50000000000000 0.50000000000000 0.50000000000000 167.259 -------------------------------- supercell --------------------------------- Lattice vectors: a 8.380807040000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.380807040000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.380807040000001 Atomic positions (fractional): 1 O 0.50000000000000 0.73862422014888 0.00000000000000 15.999 > 1 2 O 0.50000000000000 0.00000000000000 0.73862422014888 15.999 > 2 3 O 0.00000000000000 0.00000000000000 0.76137577985112 15.999 > 3 4 O 0.23862422014888 0.00000000000000 0.00000000000000 15.999 > 4 5 O 0.50000000000000 0.26137577985112 0.00000000000000 15.999 > 5 6 O 0.76137577985112 0.00000000000000 0.00000000000000 15.999 > 6 7 O 0.50000000000000 0.23862422014888 0.50000000000000 15.999 > 1 8 O 0.50000000000000 0.50000000000000 0.23862422014888 15.999 > 2 9 O 0.00000000000000 0.50000000000000 0.26137577985112 15.999 > 3 10 O 0.23862422014888 0.50000000000000 0.50000000000000 15.999 > 4 11 O 0.50000000000000 0.76137577985112 0.50000000000000 15.999 > 5 12 O 0.76137577985112 0.50000000000000 0.50000000000000 15.999 > 6 13 O 0.00000000000000 0.73862422014888 0.50000000000000 15.999 > 1 14 O 0.00000000000000 0.00000000000000 0.23862422014888 15.999 > 2 15 O 0.50000000000000 0.00000000000000 0.26137577985112 15.999 > 3 16 O 0.73862422014888 0.00000000000000 0.50000000000000 15.999 > 4 17 O 0.00000000000000 0.26137577985112 0.50000000000000 15.999 > 5 18 O 0.26137577985112 0.00000000000000 0.50000000000000 15.999 > 6 19 O 0.00000000000000 0.23862422014888 0.00000000000000 15.999 > 1 20 O 0.00000000000000 0.50000000000000 0.73862422014888 15.999 > 2 21 O 0.50000000000000 0.50000000000000 0.76137577985112 15.999 > 3 22 O 0.73862422014888 0.50000000000000 0.00000000000000 15.999 > 4 23 O 0.00000000000000 0.76137577985112 0.00000000000000 15.999 > 5 24 O 0.26137577985112 0.50000000000000 0.00000000000000 15.999 > 6 25 Sb 0.00000000000000 0.00000000000000 0.00000000000000 121.760 > 25 26 Sb 0.00000000000000 0.50000000000000 0.50000000000000 121.760 > 25 27 Sb 0.50000000000000 0.00000000000000 0.50000000000000 121.760 > 25 28 Sb 0.50000000000000 0.50000000000000 0.00000000000000 121.760 > 25 29 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 29 30 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 30 31 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 29 32 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 30 33 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 29 34 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 30 35 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 29 36 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 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 ---------------------------- 4.3035059 0.0000000 0.0000000 0.0000000 4.3035059 0.0000000 0.0000000 0.0000000 4.3035059 -------------------------- Born effective charges -------------------------- 1 O -1.9788503 0.0000000 0.0000000 0.0000000 -3.3825517 0.0000000 0.0000000 0.0000000 -1.9788503 2 O -1.9788503 0.0000000 0.0000000 0.0000000 -1.9788503 0.0000000 0.0000000 0.0000000 -3.3825517 3 O -1.9788503 0.0000000 0.0000000 0.0000000 -1.9788503 0.0000000 0.0000000 0.0000000 -3.3825517 4 O -3.3825517 0.0000000 0.0000000 0.0000000 -1.9788503 0.0000000 0.0000000 0.0000000 -1.9788503 5 O -1.9788503 0.0000000 0.0000000 0.0000000 -3.3825517 0.0000000 0.0000000 0.0000000 -1.9788503 6 O -3.3825517 0.0000000 0.0000000 0.0000000 -1.9788503 0.0000000 0.0000000 0.0000000 -1.9788503 7 Sb 4.9171043 0.0000000 0.0000000 0.0000000 4.9171043 0.0000000 0.0000000 0.0000000 4.9171043 8 Ba 2.7546159 0.0000000 0.0000000 0.0000000 2.7546159 0.0000000 0.0000000 0.0000000 2.7546159 9 Ba 2.7546159 0.0000000 0.0000000 0.0000000 2.7546159 0.0000000 0.0000000 0.0000000 2.7546159 10 Er 4.2541685 0.0000000 0.0000000 0.0000000 4.2541685 0.0000000 0.0000000 0.0000000 4.2541685 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000017 (yyy) 0.00000017 (yyy) 0.00000017 (yyy) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 10 10 10 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.79, Number of G-points: 307, Lambda: 0.17 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: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 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 1.154 ( 0.000 0.000 0.000) 0.000 1.154 ( 0.000 0.000 0.000) 0.000 1.154 ( 0.000 0.000 0.000) 0.000 3.070 ( 0.000 0.000 0.000) 0.000 3.070 ( 0.000 0.000 0.000) 0.000 3.070 ( 0.000 0.000 0.000) 0.000 3.277 ( 0.000 0.000 0.000) 0.000 3.277 ( 0.000 0.000 0.000) 0.000 3.277 ( 0.000 0.000 0.000) 0.000 5.662 ( 0.000 0.000 0.000) 0.000 5.662 ( 0.000 0.000 0.000) 0.000 5.662 ( 0.000 0.000 0.000) 0.000 6.830 ( 0.000 0.000 0.000) 0.000 6.830 ( 0.000 0.000 0.000) 0.000 6.830 ( 0.000 0.000 0.000) 0.000 9.379 ( 0.000 0.000 0.000) 0.000 9.379 ( 0.000 0.000 0.000) 0.000 9.379 ( 0.000 0.000 0.000) 0.000 10.697 ( 0.000 0.000 0.000) 0.000 10.697 ( 0.000 0.000 0.000) 0.000 10.697 ( 0.000 0.000 0.000) 0.000 17.503 ( 0.000 0.000 0.000) 0.000 17.503 ( 0.000 0.000 0.000) 0.000 18.425 ( 0.000 0.000 0.000) 0.000 18.425 ( 0.000 0.000 0.000) 0.000 18.425 ( 0.000 0.000 0.000) 0.000 22.621 ( 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: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 7.23e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.681 ( -19.170 19.170 19.170) 33.203 0.681 ( -19.170 19.170 19.170) 33.203 1.136 ( -30.877 30.877 30.877) 53.480 1.739 ( -26.126 26.126 26.126) 45.252 1.739 ( -26.126 26.126 26.126) 45.252 1.744 ( -26.782 26.782 26.782) 46.388 3.021 ( 2.585 -2.585 -2.585) 4.478 3.051 ( 1.008 -1.008 -1.008) 1.747 3.051 ( 1.008 -1.008 -1.008) 1.747 3.340 ( -3.457 3.457 3.457) 5.988 3.340 ( -3.457 3.457 3.457) 5.988 3.832 ( 1.454 -1.454 -1.454) 2.518 5.643 ( 1.146 -1.146 -1.146) 1.984 5.643 ( 1.146 -1.146 -1.146) 1.984 6.813 ( 0.995 -0.995 -0.995) 1.724 6.925 ( -5.099 5.099 5.099) 8.833 6.925 ( -5.099 5.099 5.099) 8.833 7.150 ( 4.782 -4.782 -4.782) 8.282 9.359 ( 0.986 -0.986 -0.986) 1.707 9.359 ( 0.986 -0.986 -0.986) 1.707 10.688 ( 0.586 -0.586 -0.586) 1.016 10.688 ( 0.586 -0.586 -0.586) 1.016 10.806 ( -5.832 5.832 5.832) 10.101 12.245 ( -1.078 1.078 1.078) 1.868 17.528 ( -1.333 1.333 1.333) 2.309 17.528 ( -1.333 1.333 1.333) 2.309 18.415 ( 0.537 -0.537 -0.537) 0.930 18.415 ( 0.537 -0.537 -0.537) 0.930 21.255 ( -1.196 1.196 1.196) 2.071 22.593 ( 1.585 -1.585 -1.585) 2.746 ======================= Grid point 2 (3/47) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 7.23e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.330 ( -16.724 16.724 16.724) 28.967 1.330 ( -16.724 16.724 16.724) 28.967 2.162 ( -25.239 25.239 25.239) 43.716 2.733 ( -27.426 27.426 27.426) 47.504 2.733 ( -27.426 27.426 27.426) 47.504 2.781 ( -29.304 29.304 29.304) 50.756 2.908 ( 3.165 -3.165 -3.165) 5.482 2.999 ( 1.801 -1.801 -1.801) 3.120 2.999 ( 1.801 -1.801 -1.801) 3.120 3.520 ( -6.496 6.496 6.496) 11.251 3.520 ( -6.496 6.496 6.496) 11.251 3.783 ( 0.427 -0.427 -0.427) 0.739 5.571 ( 3.000 -3.000 -3.000) 5.196 5.571 ( 3.000 -3.000 -3.000) 5.196 6.753 ( 2.501 -2.501 -2.501) 4.332 6.906 ( 8.691 -8.691 -8.691) 15.054 7.166 ( -7.723 7.723 7.723) 13.377 7.166 ( -7.723 7.723 7.723) 13.377 9.329 ( 0.279 -0.279 -0.279) 0.483 9.329 ( 0.279 -0.279 -0.279) 0.483 10.645 ( 1.965 -1.965 -1.965) 3.404 10.645 ( 1.965 -1.965 -1.965) 3.404 11.087 ( -9.408 9.408 9.408) 16.295 12.290 ( -1.218 1.218 1.218) 2.110 17.591 ( -2.103 2.103 2.103) 3.642 17.591 ( -2.103 2.103 2.103) 3.642 18.389 ( 0.809 -0.809 -0.809) 1.401 18.389 ( 0.809 -0.809 -0.809) 1.401 21.322 ( -2.591 2.591 2.591) 4.488 22.507 ( 3.210 -3.210 -3.210) 5.561 ======================= Grid point 3 (4/47) ======================= q-point: ( 0.30 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 7.23e-05 Number of triplets: 110 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.864 ( -13.035 13.035 13.035) 22.577 1.864 ( -13.035 13.035 13.035) 22.577 2.694 ( -1.340 1.340 1.340) 2.320 2.907 ( 3.107 -3.107 -3.107) 5.381 2.907 ( 3.107 -3.107 -3.107) 5.381 2.926 ( -5.268 5.268 5.268) 9.125 3.631 ( -21.574 21.574 21.574) 37.368 3.631 ( -21.574 21.574 21.574) 37.368 3.766 ( -25.043 25.043 25.043) 43.376 3.796 ( -8.721 8.721 8.721) 15.104 3.796 ( -8.721 8.721 8.721) 15.104 3.940 ( -11.590 11.590 11.590) 20.075 5.429 ( 4.743 -4.743 -4.743) 8.214 5.429 ( 4.743 -4.743 -4.743) 8.214 6.536 ( 11.843 -11.843 -11.843) 20.513 6.628 ( 4.484 -4.484 -4.484) 7.766 7.423 ( -5.936 5.936 5.936) 10.282 7.423 ( -5.936 5.936 5.936) 10.282 9.370 ( -2.927 2.927 2.927) 5.070 9.370 ( -2.927 2.927 2.927) 5.070 10.538 ( 4.074 -4.074 -4.074) 7.057 10.538 ( 4.074 -4.074 -4.074) 7.057 11.445 ( -10.127 10.127 10.127) 17.540 12.316 ( 0.027 -0.027 -0.027) 0.047 17.668 ( -2.000 2.000 2.000) 3.464 17.668 ( -2.000 2.000 2.000) 3.464 18.361 ( 0.697 -0.697 -0.697) 1.208 18.361 ( 0.697 -0.697 -0.697) 1.208 21.441 ( -4.026 4.026 4.026) 6.974 22.365 ( 4.627 -4.627 -4.627) 8.014 ======================= Grid point 4 (5/47) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 7.23e-05 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.264 ( -9.356 9.356 9.356) 16.206 2.264 ( -9.356 9.356 9.356) 16.206 2.680 ( 0.044 -0.044 -0.044) 0.077 2.771 ( 4.526 -4.526 -4.526) 7.839 2.771 ( 4.526 -4.526 -4.526) 7.839 2.958 ( 2.292 -2.292 -2.292) 3.970 4.112 ( -8.600 8.600 8.600) 14.896 4.112 ( -8.600 8.600 8.600) 14.896 4.224 ( -10.452 10.452 10.452) 18.103 4.224 ( -10.452 10.452 10.452) 18.103 4.522 ( -16.279 16.279 16.279) 28.196 4.536 ( -18.380 18.380 18.380) 31.834 5.256 ( 4.292 -4.292 -4.292) 7.434 5.256 ( 4.292 -4.292 -4.292) 7.434 6.071 ( 13.671 -13.671 -13.671) 23.680 6.444 ( 5.228 -5.228 -5.228) 9.056 7.564 ( -2.058 2.058 2.058) 3.565 7.564 ( -2.058 2.058 2.058) 3.565 9.535 ( -5.681 5.681 5.681) 9.840 9.535 ( -5.681 5.681 5.681) 9.840 10.362 ( 5.350 -5.350 -5.350) 9.266 10.362 ( 5.350 -5.350 -5.350) 9.266 11.781 ( -8.166 8.166 8.166) 14.145 12.277 ( 2.138 -2.138 -2.138) 3.704 17.726 ( -1.156 1.156 1.156) 2.002 17.726 ( -1.156 1.156 1.156) 2.002 18.342 ( 0.346 -0.346 -0.346) 0.599 18.342 ( 0.346 -0.346 -0.346) 0.599 21.600 ( -4.525 4.525 4.525) 7.838 22.189 ( 4.884 -4.884 -4.884) 8.460 ======================= Grid point 5 (6/47) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 7.23e-05 Number of triplets: 58 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.502 ( -0.000 0.000 0.000) 0.000 2.502 ( -0.000 0.000 0.000) 0.000 2.618 ( 0.000 -0.000 -0.000) 0.000 2.618 ( 0.000 -0.000 -0.000) 0.000 2.692 ( -0.000 0.000 0.000) 0.000 2.892 ( 0.000 -0.000 -0.000) 0.000 4.334 ( 0.000 -0.000 -0.000) 0.000 4.334 ( 0.000 -0.000 -0.000) 0.000 4.357 ( -0.000 0.000 0.000) 0.000 4.357 ( -0.000 0.000 0.000) 0.000 4.838 ( -0.000 0.000 0.000) 0.000 4.985 ( 0.000 -0.000 -0.000) 0.000 5.173 ( 0.000 -0.000 -0.000) 0.000 5.173 ( 0.000 -0.000 -0.000) 0.000 5.716 ( -0.000 0.000 0.000) 0.000 6.329 ( -0.000 0.000 0.000) 0.000 7.595 ( -0.000 0.000 0.000) 0.000 7.595 ( -0.000 0.000 0.000) 0.000 9.673 ( 0.000 -0.000 -0.000) 0.000 9.673 ( 0.000 -0.000 -0.000) 0.000 10.235 ( -0.000 0.000 0.000) 0.000 10.235 ( -0.000 0.000 0.000) 0.000 11.963 ( -0.000 0.000 0.000) 0.000 12.206 ( 0.000 -0.000 -0.000) 0.000 17.747 ( -0.000 0.000 0.000) 0.000 17.747 ( -0.000 0.000 0.000) 0.000 18.336 ( -0.000 0.000 0.000) 0.000 18.336 ( -0.000 0.000 0.000) 0.000 21.706 ( 0.000 -0.000 -0.000) 0.000 22.076 ( -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: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 7.23e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.709 ( -0.000 0.000 30.074) 30.074 0.709 ( -0.000 0.000 30.074) 30.074 1.392 ( -0.000 0.000 55.085) 55.085 1.420 ( -0.000 0.000 19.531) 19.531 2.087 ( -0.000 0.000 58.650) 58.650 2.087 ( -0.000 0.000 58.650) 58.650 3.016 ( 0.000 -0.000 -4.452) 4.452 3.034 ( 0.000 -0.000 -2.839) 2.839 3.034 ( 0.000 -0.000 -2.839) 2.839 3.290 ( -0.000 0.000 0.995) 0.995 3.290 ( -0.000 0.000 0.995) 0.995 4.002 ( -0.000 0.000 11.385) 11.385 5.675 ( -0.000 0.000 1.156) 1.156 5.675 ( -0.000 0.000 1.156) 1.156 6.893 ( -0.000 0.000 5.113) 5.113 6.893 ( -0.000 0.000 5.113) 5.113 6.936 ( -0.000 0.000 8.491) 8.491 7.014 ( 0.000 -0.000 -18.275) 18.275 9.358 ( 0.000 -0.000 -1.583) 1.583 9.358 ( 0.000 -0.000 -1.583) 1.583 10.700 ( 0.000 -0.000 -0.011) 0.011 10.700 ( 0.000 -0.000 -0.011) 0.011 10.820 ( -0.000 0.000 9.909) 9.909 12.253 ( -0.000 0.000 2.413) 2.413 17.510 ( -0.000 0.000 0.590) 0.590 17.577 ( -0.000 0.000 6.021) 6.021 18.420 ( 0.000 -0.000 -0.395) 0.395 18.420 ( 0.000 -0.000 -0.395) 0.395 21.231 ( 0.000 -0.000 -0.271) 0.271 22.584 ( 0.000 -0.000 -3.050) 3.050 ======================= Grid point 13 (8/47) ======================= q-point: ( 0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 7.23e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( -10.864 10.864 24.041) 28.531 1.235 ( -12.556 12.556 23.081) 29.121 2.063 ( -28.546 28.546 17.433) 43.974 2.147 ( -10.826 10.826 43.817) 46.415 2.887 ( -2.445 2.445 18.860) 19.174 2.919 ( -8.356 8.356 42.324) 43.943 2.944 ( -4.448 4.448 25.859) 26.613 3.004 ( -1.581 1.581 9.733) 9.987 3.007 ( -0.140 0.140 1.294) 1.309 3.361 ( -4.706 4.706 1.660) 6.859 3.390 ( -6.477 6.477 0.330) 9.166 4.070 ( 6.585 -6.585 17.972) 20.241 5.612 ( 5.146 -5.146 -0.575) 7.301 5.664 ( 2.468 -2.468 1.399) 3.760 6.790 ( -1.329 1.329 -23.214) 23.290 6.863 ( 5.316 -5.316 4.919) 8.984 7.039 ( -5.801 5.801 6.693) 10.588 7.173 ( -6.278 6.278 12.430) 15.275 9.326 ( 0.663 -0.663 -1.321) 1.620 9.333 ( 0.280 -0.280 -1.106) 1.175 10.659 ( 2.188 -2.188 -1.437) 3.412 10.678 ( 1.463 -1.463 -1.300) 2.443 11.042 ( -5.932 5.932 13.112) 15.566 12.294 ( -0.432 0.432 3.062) 3.122 17.540 ( -1.734 1.734 0.717) 2.555 17.656 ( 0.431 -0.431 7.915) 7.938 18.397 ( 1.117 -1.117 -0.659) 1.711 18.407 ( 0.600 -0.600 -0.459) 0.965 21.269 ( -3.014 3.014 0.103) 4.263 22.519 ( 1.691 -1.691 -4.478) 5.076 ======================= Grid point 14 (9/47) ======================= q-point: ( 0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 7.23e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.725 ( -11.874 11.874 17.663) 24.372 1.761 ( -11.274 11.274 16.277) 22.785 2.714 ( 0.314 -0.314 4.793) 4.814 2.877 ( -5.144 5.144 10.452) 12.735 2.897 ( -2.270 2.270 -3.276) 4.587 2.942 ( 0.918 -0.918 -1.927) 2.323 3.008 ( -28.743 28.743 10.587) 42.005 3.535 ( -9.730 9.730 1.265) 13.818 3.586 ( -12.116 12.116 5.285) 17.931 3.787 ( -8.571 8.571 43.698) 45.347 3.839 ( -11.011 11.011 46.099) 48.659 4.198 ( 3.351 -3.351 25.096) 25.540 5.433 ( 6.033 -6.033 -6.205) 10.549 5.585 ( 5.425 -5.425 1.107) 7.751 6.506 ( 2.664 -2.664 -21.857) 22.179 6.764 ( 7.175 -7.175 3.514) 10.738 7.290 ( -7.277 7.277 7.036) 12.466 7.467 ( -4.761 4.761 12.230) 13.961 9.324 ( -1.656 1.656 0.244) 2.355 9.347 ( -1.807 1.807 1.714) 3.077 10.563 ( 3.210 -3.210 -4.194) 6.180 10.589 ( 3.519 -3.519 -3.981) 6.373 11.376 ( -7.882 7.882 13.862) 17.788 12.331 ( 0.370 -0.370 2.274) 2.333 17.602 ( -2.693 2.693 0.543) 3.847 17.737 ( 0.908 -0.908 7.944) 8.047 18.361 ( 0.920 -0.920 -0.927) 1.597 18.384 ( 0.873 -0.873 -0.268) 1.264 21.372 ( -4.753 4.753 1.554) 6.900 22.397 ( 3.350 -3.350 -5.844) 7.524 ======================= Grid point 15 (10/47) ======================= q-point: ( 0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 7.23e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.155 ( -8.849 8.849 9.569) 15.753 2.161 ( -9.488 9.488 12.427) 18.288 2.652 ( 0.436 -0.436 -4.027) 4.074 2.796 ( 2.934 -2.934 -5.149) 6.613 2.829 ( 3.156 -3.156 -4.106) 6.065 3.030 ( 2.901 -2.901 4.194) 5.866 3.817 ( -17.812 17.812 3.882) 25.488 3.830 ( -20.892 20.892 4.689) 29.915 4.070 ( -15.612 15.612 13.424) 25.839 4.349 ( -1.769 1.769 24.237) 24.366 4.505 ( -3.608 3.608 24.602) 25.126 4.531 ( -7.156 7.156 30.829) 32.448 5.221 ( 3.386 -3.386 -6.963) 8.451 5.435 ( 7.772 -7.772 0.526) 11.003 6.147 ( 7.829 -7.829 -16.741) 20.071 6.613 ( 8.746 -8.746 3.968) 12.990 7.513 ( -4.053 4.053 6.945) 9.005 7.643 ( 0.082 -0.082 7.172) 7.173 9.429 ( -5.880 5.880 1.937) 8.538 9.478 ( -5.200 5.200 5.623) 9.257 10.405 ( 4.472 -4.472 -6.395) 8.994 10.417 ( 5.159 -5.159 -6.790) 9.966 11.719 ( -7.316 7.316 12.046) 15.880 12.316 ( 2.335 -2.335 0.220) 3.309 17.672 ( -2.614 2.614 0.199) 3.702 17.792 ( 1.762 -1.762 6.231) 6.711 18.337 ( 0.254 -0.254 -0.630) 0.725 18.362 ( 0.829 -0.829 0.029) 1.172 21.527 ( -5.685 5.685 3.058) 8.601 22.227 ( 4.318 -4.318 -6.722) 9.082 ======================= Grid point 16 (11/47) ======================= q-point: ( 0.50 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 7.23e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.409 ( -6.010 6.010 1.535) 8.637 2.466 ( -5.476 5.476 6.533) 10.131 2.602 ( 0.351 -0.351 -5.139) 5.163 2.650 ( 3.721 -3.721 -3.846) 6.518 2.714 ( 2.121 -2.121 -0.707) 3.082 2.978 ( 3.899 -3.899 4.363) 7.031 4.147 ( -11.848 11.848 1.955) 16.869 4.336 ( -9.840 9.840 3.579) 14.368 4.366 ( 4.918 -4.918 -7.360) 10.126 4.480 ( -0.318 0.318 14.634) 14.641 4.874 ( -0.471 0.471 10.695) 10.716 4.887 ( -8.601 8.601 7.185) 14.127 5.178 ( -0.089 0.089 4.285) 4.287 5.237 ( 7.460 -7.460 -2.460) 10.833 5.792 ( 7.555 -7.555 -4.951) 11.775 6.487 ( 7.302 -7.302 9.498) 14.030 7.648 ( 3.183 -3.183 1.556) 4.763 7.653 ( -0.104 0.104 8.819) 8.820 9.595 ( -5.277 5.277 -1.275) 7.571 9.663 ( -2.822 2.822 3.763) 5.485 10.230 ( 2.236 -2.236 -5.178) 6.067 10.239 ( 2.254 -2.254 -4.081) 5.179 11.977 ( -2.936 2.936 7.533) 8.602 12.232 ( 3.057 -3.057 -1.249) 4.500 17.726 ( -1.649 1.649 -0.010) 2.332 17.799 ( 2.503 -2.503 3.574) 5.030 18.334 ( -0.220 0.220 0.098) 0.326 18.346 ( 0.610 -0.610 0.132) 0.873 21.683 ( -3.244 3.244 2.116) 5.052 22.064 ( 1.822 -1.822 -4.999) 5.624 ======================= Grid point 17 (12/47) ======================= q-point: (-0.40 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 7.23e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.337 ( 6.191 -6.191 -9.416) 12.858 2.384 ( 7.722 -7.722 -5.846) 12.387 2.601 ( -3.544 3.544 -2.874) 5.778 2.726 ( -4.558 4.558 5.095) 8.217 2.752 ( -2.046 2.046 4.772) 5.581 2.985 ( 0.784 -0.784 5.576) 5.686 4.040 ( 6.297 -6.297 -19.562) 21.493 4.339 ( 1.409 -1.409 0.701) 2.112 4.368 ( 6.751 -6.751 0.729) 9.575 4.420 ( 13.770 -13.770 0.946) 19.497 4.737 ( 12.825 -12.825 -7.795) 19.742 4.773 ( 14.326 -14.326 -9.762) 22.490 5.129 ( -2.189 2.189 -2.169) 3.781 5.334 ( -3.316 3.316 12.404) 13.261 5.869 ( -10.966 10.966 6.338) 16.754 6.516 ( 2.102 -2.102 13.185) 13.516 7.556 ( 3.463 -3.463 -3.272) 5.890 7.726 ( 3.836 -3.836 9.777) 11.181 9.555 ( 2.570 -2.570 -8.672) 9.403 9.601 ( 5.567 -5.567 -4.990) 9.321 10.278 ( -5.729 5.729 2.803) 8.573 10.284 ( -5.503 5.503 3.113) 8.382 11.917 ( 8.546 -8.546 -2.641) 12.372 12.255 ( -2.402 2.402 2.974) 4.515 17.747 ( -0.052 0.052 -0.001) 0.073 17.761 ( 2.877 -2.877 1.069) 4.207 18.336 ( 0.176 -0.176 0.003) 0.249 18.347 ( -0.367 0.367 0.805) 0.958 21.649 ( 4.044 -4.044 -3.965) 6.959 22.104 ( -5.591 5.591 1.808) 8.111 ======================= Grid point 18 (13/47) ======================= q-point: (-0.30 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 7.23e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.998 ( 11.662 -11.662 -11.114) 19.888 2.075 ( 12.167 -12.167 -6.045) 18.238 2.663 ( -3.765 3.765 -0.599) 5.358 2.859 ( -2.250 2.250 2.797) 4.237 2.872 ( -3.549 3.549 3.070) 5.884 3.007 ( 3.403 -3.403 1.463) 5.030 3.648 ( 6.033 -6.033 -20.350) 22.067 3.903 ( 23.095 -23.095 -10.475) 34.299 3.953 ( 23.525 -23.525 -13.200) 35.792 4.097 ( 13.084 -13.084 -0.365) 18.507 4.256 ( 17.922 -17.922 -4.332) 25.713 4.279 ( 20.511 -20.511 -4.242) 29.315 5.241 ( -7.757 7.757 -0.623) 10.988 5.543 ( -0.383 0.383 13.921) 13.931 6.263 ( -16.271 16.271 1.461) 23.057 6.656 ( -0.978 0.978 10.676) 10.765 7.396 ( 4.433 -4.433 -8.217) 10.336 7.667 ( 9.283 -9.283 5.506) 14.236 9.387 ( 2.364 -2.364 -6.011) 6.878 9.409 ( 4.407 -4.407 -4.017) 7.415 10.458 ( -5.526 5.526 2.762) 8.289 10.475 ( -5.864 5.864 3.451) 8.982 11.621 ( 11.756 -11.756 -4.706) 17.279 12.319 ( -0.526 0.526 1.175) 1.391 17.693 ( 2.978 -2.978 -0.543) 4.247 17.726 ( 1.814 -1.814 -0.005) 2.566 18.340 ( -0.566 0.566 -0.068) 0.803 18.369 ( -0.453 0.453 1.256) 1.410 21.487 ( 4.452 -4.452 -4.336) 7.645 22.282 ( -6.108 6.108 2.777) 9.073 ======================= Grid point 19 (14/47) ======================= q-point: (-0.20 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 7.23e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.525 ( 16.677 -16.677 -10.636) 25.872 1.658 ( 17.283 -17.283 -4.759) 24.901 2.597 ( 21.570 -21.570 -4.340) 30.811 2.807 ( -2.919 2.919 -3.219) 5.235 2.959 ( -1.317 1.317 1.382) 2.319 2.970 ( -2.523 2.523 1.332) 3.808 3.087 ( 27.399 -27.399 -12.702) 40.777 3.115 ( 30.613 -30.613 -14.598) 45.689 3.397 ( 2.845 -2.845 -9.747) 10.544 3.575 ( 33.979 -33.979 -2.545) 48.121 3.782 ( 12.750 -12.750 -0.275) 18.033 3.947 ( 7.415 -7.415 3.268) 10.985 5.427 ( -7.306 7.306 -0.076) 10.332 5.669 ( 1.174 -1.174 8.430) 8.592 6.644 ( -15.104 15.104 -0.905) 21.380 6.787 ( -0.599 0.599 7.403) 7.452 7.159 ( 5.712 -5.712 -9.651) 12.586 7.427 ( 12.755 -12.755 0.392) 18.042 9.321 ( 0.693 -0.693 -0.960) 1.371 9.325 ( -0.261 0.261 -0.993) 1.060 10.589 ( -3.518 3.518 0.958) 5.066 10.617 ( -3.411 3.411 1.665) 5.103 11.275 ( 12.435 -12.435 -3.588) 17.947 12.313 ( 1.194 -1.194 -0.166) 1.697 17.614 ( 2.718 -2.718 -0.851) 3.937 17.664 ( 3.095 -3.095 -0.074) 4.378 18.361 ( -1.185 1.185 0.004) 1.676 18.396 ( -0.501 0.501 1.115) 1.320 21.353 ( 3.187 -3.187 -2.595) 5.200 22.441 ( -4.795 4.795 1.623) 6.973 ======================= Grid point 20 (15/47) ======================= q-point: (-0.10 0.10 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 7.23e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.995 ( 20.587 -20.587 -0.000) 29.114 1.152 ( 22.110 -22.110 -0.000) 31.268 1.836 ( 34.843 -34.843 -0.000) 49.276 2.221 ( 31.878 -31.878 -0.000) 45.082 2.237 ( 32.823 -32.823 -0.000) 46.419 2.649 ( 40.746 -40.746 -0.000) 57.623 2.942 ( -4.693 4.693 0.000) 6.637 3.016 ( -1.976 1.976 0.000) 2.795 3.029 ( -1.695 1.695 0.000) 2.397 3.301 ( 0.954 -0.954 -0.000) 1.350 3.512 ( 9.482 -9.482 -0.000) 13.410 3.885 ( 1.653 -1.653 -0.000) 2.338 5.568 ( -4.429 4.429 0.000) 6.264 5.689 ( 1.171 -1.171 -0.000) 1.656 6.845 ( 0.287 -0.287 -0.000) 0.407 6.953 ( 4.889 -4.889 -0.000) 6.914 6.955 ( -11.201 11.201 0.000) 15.840 7.129 ( 11.249 -11.249 -0.000) 15.908 9.330 ( -1.315 1.315 0.000) 1.859 9.343 ( -1.122 1.122 0.000) 1.586 10.656 ( -1.886 1.886 0.000) 2.667 10.680 ( -1.251 1.251 0.000) 1.769 10.973 ( 10.475 -10.475 -0.000) 14.814 12.274 ( 1.692 -1.692 -0.000) 2.393 17.551 ( 1.991 -1.991 -0.000) 2.816 17.587 ( 3.088 -3.088 -0.000) 4.367 18.392 ( -1.219 1.219 0.000) 1.724 18.415 ( -0.403 0.403 0.000) 0.570 21.277 ( 1.895 -1.895 -0.000) 2.680 22.546 ( -3.174 3.174 0.000) 4.489 ======================= Grid point 23 (16/47) ======================= q-point: ( 0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 7.23e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.376 ( -0.000 0.000 25.334) 25.334 1.376 ( -0.000 0.000 25.334) 25.334 1.952 ( -0.000 0.000 22.995) 22.995 2.564 ( -0.000 0.000 42.201) 42.201 2.867 ( 0.000 -0.000 -7.694) 7.694 2.933 ( 0.000 -0.000 -4.662) 4.662 2.933 ( 0.000 -0.000 -4.662) 4.662 3.293 ( -0.000 0.000 4.129) 4.129 3.293 ( -0.000 0.000 4.129) 4.129 3.557 ( -0.000 0.000 55.248) 55.248 3.557 ( -0.000 0.000 55.248) 55.248 4.351 ( -0.000 0.000 15.868) 15.868 5.719 ( -0.000 0.000 2.651) 2.651 5.719 ( -0.000 0.000 2.651) 2.651 6.417 ( 0.000 -0.000 -29.692) 29.692 7.061 ( -0.000 0.000 8.591) 8.591 7.061 ( -0.000 0.000 8.591) 8.591 7.205 ( -0.000 0.000 13.205) 13.205 9.319 ( 0.000 -0.000 -1.248) 1.248 9.319 ( 0.000 -0.000 -1.248) 1.248 10.675 ( 0.000 -0.000 -2.601) 2.601 10.675 ( 0.000 -0.000 -2.601) 2.601 11.137 ( -0.000 0.000 15.746) 15.746 12.339 ( -0.000 0.000 4.690) 4.690 17.529 ( -0.000 0.000 0.953) 0.953 17.773 ( -0.000 0.000 9.857) 9.857 18.407 ( 0.000 -0.000 -0.648) 0.648 18.407 ( 0.000 -0.000 -0.648) 0.648 21.222 ( 0.000 -0.000 -0.506) 0.506 22.481 ( 0.000 -0.000 -5.422) 5.422 ======================= Grid point 24 (17/47) ======================= q-point: ( 0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 7.23e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.737 ( -6.202 6.202 20.563) 22.355 1.750 ( -6.822 6.822 19.450) 21.711 2.497 ( -21.389 21.389 17.594) 34.994 2.737 ( 2.308 -2.308 -7.299) 7.996 2.872 ( -0.050 0.050 -5.138) 5.138 2.880 ( -0.483 0.483 -4.804) 4.852 3.049 ( -1.681 1.681 27.131) 27.235 3.370 ( -4.951 4.951 0.742) 7.042 3.398 ( -7.507 7.507 3.844) 11.291 4.238 ( -1.880 1.880 48.880) 48.952 4.257 ( -3.490 3.490 49.975) 50.219 4.507 ( 0.837 -0.837 14.781) 14.828 5.577 ( 10.479 -10.479 -3.182) 15.158 5.718 ( 3.330 -3.330 3.481) 5.857 6.191 ( -5.829 5.829 -21.658) 23.174 7.031 ( 8.258 -8.258 8.861) 14.659 7.234 ( -5.166 5.166 9.288) 11.817 7.481 ( -6.272 6.272 12.597) 15.406 9.307 ( 0.000 -0.000 0.032) 0.032 9.324 ( -1.236 1.236 0.708) 1.886 10.590 ( 3.024 -3.024 -4.853) 6.469 10.605 ( 2.192 -2.192 -5.237) 6.085 11.395 ( -4.995 4.995 15.569) 17.097 12.390 ( 0.821 -0.821 4.795) 4.933 17.560 ( -1.516 1.516 0.876) 2.316 17.879 ( 1.292 -1.292 10.184) 10.347 18.381 ( 1.288 -1.288 -0.710) 1.955 18.394 ( 0.395 -0.395 -0.567) 0.796 21.266 ( -4.040 4.040 -0.246) 5.718 22.388 ( 1.949 -1.949 -6.190) 6.776 ======================= Grid point 25 (18/47) ======================= q-point: ( 0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 7.23e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.099 ( -6.153 6.153 11.832) 14.688 2.118 ( -7.488 7.488 14.574) 18.015 2.612 ( 1.172 -1.172 -5.974) 6.200 2.782 ( 1.002 -1.002 -5.273) 5.460 2.815 ( 0.565 -0.565 -5.434) 5.493 3.194 ( 4.207 -4.207 7.888) 9.880 3.282 ( -26.711 26.711 10.849) 39.302 3.558 ( -10.020 10.020 0.758) 14.191 3.823 ( -16.271 16.271 13.439) 26.648 4.547 ( 1.187 -1.187 0.572) 1.773 4.809 ( 0.407 -0.407 30.846) 30.852 4.833 ( -1.361 1.361 33.911) 33.966 5.321 ( 7.513 -7.513 4.488) 11.534 5.641 ( 7.064 -7.064 4.267) 10.863 6.074 ( 0.633 -0.633 -10.615) 10.653 6.923 ( 9.633 -9.633 9.916) 16.850 7.497 ( -6.344 6.344 10.222) 13.601 7.715 ( -1.996 1.996 7.919) 8.407 9.341 ( -2.510 2.510 1.214) 3.751 9.422 ( -4.546 4.546 4.691) 7.958 10.428 ( 4.238 -4.238 -7.399) 9.522 10.443 ( 4.434 -4.434 -8.316) 10.415 11.708 ( -6.264 6.264 13.180) 15.880 12.399 ( 2.733 -2.733 3.269) 5.062 17.616 ( -2.328 2.328 0.515) 3.333 17.944 ( 2.961 -2.961 8.756) 9.706 18.343 ( 0.907 -0.907 -0.646) 1.436 18.378 ( 0.546 -0.546 -0.247) 0.810 21.400 ( -6.632 6.632 0.869) 9.420 22.242 ( 3.741 -3.741 -6.713) 8.548 ======================= Grid point 26 (19/47) ======================= q-point: ( 0.50 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 7.23e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.316 ( -3.917 3.917 3.901) 6.775 2.419 ( -5.740 5.740 8.485) 11.742 2.540 ( -0.165 0.165 -4.756) 4.762 2.679 ( 2.494 -2.494 -4.182) 5.471 2.741 ( 0.984 -0.984 -2.080) 2.502 3.147 ( 5.153 -5.153 5.145) 8.921 3.856 ( -13.492 13.492 1.398) 19.132 3.980 ( -22.250 22.250 5.485) 31.940 4.302 ( 1.263 -1.263 -16.800) 16.895 4.409 ( -14.470 14.470 5.999) 21.325 5.019 ( 5.634 -5.634 16.978) 18.755 5.086 ( 4.111 -4.111 14.212) 15.355 5.338 ( 4.490 -4.490 13.240) 14.683 5.469 ( 11.442 -11.442 2.572) 16.385 5.911 ( 5.577 -5.577 -2.009) 8.140 6.840 ( 9.128 -9.128 14.493) 19.408 7.753 ( 3.234 -3.234 1.855) 4.935 7.754 ( -3.390 3.390 12.677) 13.553 9.444 ( -4.907 4.907 -1.007) 7.013 9.627 ( -5.349 5.349 6.624) 10.055 10.219 ( 4.177 -4.177 -9.452) 11.146 10.238 ( 3.215 -3.215 -7.191) 8.508 11.985 ( -5.060 5.060 9.569) 11.949 12.329 ( 5.132 -5.132 0.781) 7.299 17.676 ( -2.331 2.331 0.139) 3.300 17.941 ( 4.432 -4.432 5.747) 8.504 18.330 ( -0.137 0.137 -0.018) 0.195 18.363 ( 0.617 -0.617 0.043) 0.874 21.587 ( -6.963 6.963 1.970) 10.042 22.063 ( 4.061 -4.061 -6.476) 8.656 ======================= Grid point 27 (20/47) ======================= q-point: (-0.40 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 7.23e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.340 ( 2.013 -2.013 -5.124) 5.861 2.481 ( 4.554 -4.554 -2.845) 7.041 2.502 ( -1.510 1.510 -2.976) 3.663 2.679 ( -3.851 3.851 3.870) 6.681 2.767 ( -1.534 1.534 4.560) 5.049 3.104 ( 3.198 -3.198 5.090) 6.809 3.916 ( 5.094 -5.094 -23.241) 24.332 4.200 ( -12.450 12.450 2.124) 17.734 4.403 ( -7.735 7.735 1.974) 11.116 4.800 ( 3.635 -3.635 10.762) 11.927 4.941 ( 7.484 -7.484 0.598) 10.600 5.025 ( 11.738 -11.738 2.774) 16.830 5.153 ( 9.877 -9.877 -3.506) 14.402 5.344 ( -1.214 1.214 5.013) 5.298 5.834 ( 2.101 -2.101 5.307) 6.082 6.822 ( 7.883 -7.883 15.332) 18.957 7.638 ( 5.526 -5.526 -2.231) 8.127 7.941 ( 1.410 -1.410 13.261) 13.410 9.466 ( -0.632 0.632 -8.319) 8.367 9.686 ( 4.856 -4.856 -1.472) 7.023 10.152 ( -5.639 5.639 -1.208) 8.066 10.185 ( -3.726 3.726 -0.760) 5.324 12.105 ( 6.064 -6.064 2.770) 9.012 12.235 ( -0.966 0.966 1.479) 2.014 17.725 ( -1.593 1.593 -0.011) 2.253 17.879 ( 4.818 -4.818 2.692) 7.326 18.343 ( -0.594 0.594 0.536) 0.997 18.348 ( 0.646 -0.646 0.086) 0.918 21.694 ( 1.365 -1.365 -0.993) 2.171 21.978 ( -3.968 3.968 -1.949) 5.940 ======================= Grid point 28 (21/47) ======================= q-point: (-0.30 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 7.23e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.143 ( 8.382 -8.382 -5.308) 12.988 2.280 ( 8.985 -8.985 -2.411) 12.934 2.545 ( -4.041 4.041 -1.363) 5.876 2.813 ( -3.920 3.920 1.941) 5.874 2.856 ( -1.181 1.181 3.096) 3.518 3.117 ( 1.763 -1.763 5.464) 6.006 3.556 ( 4.746 -4.746 -16.043) 17.391 4.367 ( 7.542 -7.542 0.830) 10.699 4.401 ( 9.965 -9.965 3.176) 14.445 4.430 ( 24.367 -24.367 0.162) 34.461 4.536 ( 14.464 -14.464 -7.725) 21.865 4.644 ( 16.883 -16.883 -2.075) 23.965 5.098 ( -2.578 2.578 -0.533) 3.685 5.661 ( -8.903 8.903 12.732) 17.906 5.895 ( -7.349 7.349 -4.195) 11.208 6.820 ( 4.334 -4.334 9.234) 11.083 7.455 ( 6.495 -6.495 -4.070) 10.047 7.960 ( 7.855 -7.855 7.057) 13.161 9.347 ( 1.053 -1.053 -6.378) 6.549 9.496 ( 6.433 -6.433 -2.772) 9.510 10.333 ( -7.224 7.224 1.356) 10.305 10.343 ( -7.369 7.369 1.397) 10.515 11.872 ( 11.638 -11.638 -0.964) 16.487 12.310 ( -1.637 1.637 1.264) 2.638 17.747 ( -0.084 0.084 -0.001) 0.119 17.785 ( 4.488 -4.488 0.671) 6.382 18.336 ( 0.285 -0.285 0.002) 0.402 18.366 ( -0.714 0.714 0.580) 1.164 21.564 ( 5.353 -5.353 -2.308) 7.914 22.139 ( -7.593 7.593 0.880) 10.775 ======================= Grid point 29 (22/47) ======================= q-point: (-0.20 0.20 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 7.23e-05 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.839 ( 13.832 -13.832 -0.000) 19.562 2.000 ( 13.241 -13.241 -0.000) 18.726 2.657 ( -5.660 5.660 0.000) 8.004 2.890 ( 0.495 -0.495 -0.000) 0.700 2.909 ( -3.261 3.261 0.000) 4.612 3.042 ( 8.801 -8.801 -0.000) 12.447 3.356 ( 3.580 -3.580 -0.000) 5.062 3.772 ( 28.857 -28.857 -0.000) 40.810 3.775 ( 30.038 -30.038 -0.000) 42.480 4.093 ( 13.423 -13.423 -0.000) 18.982 4.225 ( 15.211 -15.211 -0.000) 21.511 4.235 ( 20.225 -20.225 -0.000) 28.603 5.233 ( -8.146 8.146 0.000) 11.519 5.775 ( 2.396 -2.396 -0.000) 3.388 6.227 ( -18.431 18.431 0.000) 26.066 6.832 ( 0.021 -0.021 -0.000) 0.030 7.255 ( 7.206 -7.206 -0.000) 10.191 7.745 ( 12.530 -12.530 -0.000) 17.720 9.304 ( -0.291 0.291 0.000) 0.412 9.360 ( 3.447 -3.447 -0.000) 4.875 10.491 ( -5.285 5.285 0.000) 7.474 10.516 ( -5.944 5.944 0.000) 8.406 11.565 ( 13.064 -13.064 -0.000) 18.476 12.332 ( 0.188 -0.188 -0.000) 0.266 17.689 ( 3.761 -3.761 -0.000) 5.319 17.725 ( 1.848 -1.848 -0.000) 2.614 18.339 ( -0.563 0.563 0.000) 0.797 18.388 ( -0.702 0.702 0.000) 0.993 21.429 ( 4.527 -4.527 -0.000) 6.402 22.316 ( -6.448 6.448 0.000) 9.119 ======================= Grid point 34 (23/47) ======================= q-point: ( 0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 7.23e-05 Number of triplets: 99 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.905 ( -0.000 0.000 18.822) 18.822 1.905 ( -0.000 0.000 18.822) 18.822 2.455 ( -0.000 0.000 18.285) 18.285 2.668 ( 0.000 -0.000 -8.416) 8.416 2.803 ( 0.000 -0.000 -5.857) 5.857 2.803 ( 0.000 -0.000 -5.857) 5.857 3.317 ( -0.000 0.000 0.241) 0.241 3.317 ( -0.000 0.000 0.241) 0.241 3.388 ( -0.000 0.000 26.956) 26.956 4.571 ( 0.000 -0.000 -3.720) 3.720 4.789 ( -0.000 0.000 42.825) 42.825 4.789 ( -0.000 0.000 42.825) 42.825 5.790 ( 0.000 -0.000 -16.154) 16.154 5.819 ( -0.000 0.000 6.602) 6.602 5.819 ( -0.000 0.000 6.602) 6.602 7.283 ( -0.000 0.000 9.581) 9.581 7.283 ( -0.000 0.000 9.581) 9.581 7.523 ( -0.000 0.000 12.622) 12.622 9.317 ( -0.000 0.000 1.377) 1.377 9.317 ( -0.000 0.000 1.377) 1.377 10.558 ( 0.000 -0.000 -7.416) 7.416 10.558 ( 0.000 -0.000 -7.416) 7.416 11.522 ( -0.000 0.000 15.429) 15.429 12.468 ( -0.000 0.000 5.755) 5.755 17.553 ( -0.000 0.000 0.952) 0.952 18.019 ( -0.000 0.000 10.139) 10.139 18.391 ( 0.000 -0.000 -0.660) 0.660 18.391 ( 0.000 -0.000 -0.660) 0.660 21.206 ( 0.000 -0.000 -0.788) 0.788 22.340 ( 0.000 -0.000 -5.974) 5.974 ======================= Grid point 35 (24/47) ======================= q-point: ( 0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 7.23e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.146 ( -2.801 2.801 13.620) 14.184 2.156 ( -3.821 3.821 14.433) 15.412 2.561 ( 0.816 -0.816 -6.698) 6.796 2.723 ( -0.605 0.605 -4.484) 4.565 2.742 ( -0.619 0.619 -5.916) 5.980 2.882 ( -16.737 16.737 11.399) 26.271 3.332 ( 0.170 -0.170 2.133) 2.147 3.379 ( -5.160 5.160 0.028) 7.297 3.718 ( -5.731 5.731 16.733) 18.593 4.418 ( 0.389 -0.389 -20.492) 20.499 5.196 ( 1.649 -1.649 26.105) 26.209 5.204 ( 0.982 -0.982 26.018) 26.055 5.602 ( 5.907 -5.907 8.871) 12.185 5.871 ( 4.597 -4.597 10.771) 12.581 5.983 ( -2.681 2.681 3.619) 5.241 7.272 ( 8.099 -8.099 10.962) 15.854 7.465 ( -5.550 5.550 9.575) 12.381 7.735 ( -3.847 3.847 7.971) 9.650 9.341 ( 0.063 -0.063 2.988) 2.989 9.381 ( -3.072 3.072 4.227) 6.061 10.418 ( 2.962 -2.962 -9.350) 10.246 10.422 ( 2.722 -2.722 -9.747) 10.479 11.740 ( -3.730 3.730 12.409) 13.483 12.510 ( 2.065 -2.065 4.812) 5.629 17.579 ( -1.282 1.282 0.699) 1.943 18.112 ( 1.821 -1.821 8.772) 9.142 18.363 ( 1.376 -1.376 -0.754) 2.088 18.381 ( 0.171 -0.171 -0.459) 0.518 21.257 ( -4.850 4.850 -0.542) 6.880 22.243 ( 2.353 -2.353 -5.467) 6.401 ======================= Grid point 36 (25/47) ======================= q-point: ( 0.50 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 7.23e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.321 ( -1.156 1.156 6.645) 6.843 2.401 ( -4.412 4.412 8.998) 10.950 2.486 ( 0.049 -0.049 -4.112) 4.113 2.663 ( 0.468 -0.468 -4.549) 4.597 2.702 ( -1.408 1.408 -3.380) 3.923 3.320 ( 3.922 -3.922 3.392) 6.502 3.492 ( -23.151 23.151 6.288) 33.339 3.571 ( -10.738 10.738 0.352) 15.190 4.075 ( -5.623 5.623 -8.356) 11.535 4.134 ( -6.317 6.317 -6.887) 11.280 5.340 ( 4.634 -4.634 9.305) 11.381 5.353 ( 4.518 -4.518 14.951) 16.259 5.615 ( 5.323 -5.323 8.470) 11.332 5.817 ( 11.053 -11.053 9.058) 18.066 6.028 ( 3.270 -3.270 5.802) 7.419 7.225 ( 8.033 -8.033 14.059) 18.075 7.755 ( -8.040 8.040 10.177) 15.259 7.824 ( 1.089 -1.089 1.103) 1.894 9.383 ( -0.612 0.612 2.174) 2.340 9.568 ( -6.379 6.379 7.302) 11.606 10.204 ( 4.786 -4.786 -10.916) 12.844 10.221 ( 3.478 -3.478 -8.928) 10.193 11.969 ( -4.856 4.856 8.026) 10.563 12.474 ( 4.761 -4.761 2.643) 7.233 17.626 ( -2.025 2.025 0.303) 2.880 18.126 ( 4.665 -4.665 5.983) 8.907 18.329 ( 0.375 -0.375 -0.563) 0.773 18.373 ( 0.269 -0.269 -0.142) 0.406 21.414 ( -8.048 8.048 0.277) 11.385 22.101 ( 4.373 -4.373 -4.555) 7.681 ======================= Grid point 37 (26/47) ======================= q-point: (-0.40 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 7.23e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.347 ( 1.693 -1.693 -0.509) 2.448 2.453 ( -0.336 0.336 -1.939) 1.996 2.533 ( 0.952 -0.952 0.966) 1.657 2.630 ( -2.479 2.479 0.333) 3.522 2.759 ( -3.329 3.329 2.479) 5.320 3.244 ( 4.629 -4.629 2.465) 6.996 3.778 ( 4.102 -4.102 -15.851) 16.879 3.882 ( -14.320 14.320 0.603) 20.261 4.073 ( -20.041 20.041 2.043) 28.415 4.586 ( -18.154 18.154 4.126) 26.003 5.255 ( 7.193 -7.193 2.307) 10.431 5.325 ( 11.203 -11.203 9.414) 18.429 5.481 ( 8.327 -8.327 -1.760) 11.908 5.533 ( 17.859 -17.859 1.756) 25.318 5.990 ( 4.710 -4.710 4.676) 8.138 7.193 ( 8.606 -8.606 11.248) 16.573 7.737 ( 4.641 -4.641 -2.344) 6.969 8.040 ( -5.212 5.212 8.458) 11.219 9.387 ( 0.594 -0.594 -2.685) 2.813 9.787 ( -0.211 0.211 6.705) 6.711 9.994 ( -1.368 1.368 -8.646) 8.860 10.101 ( -0.830 0.830 -3.352) 3.552 12.150 ( -4.206 4.206 3.800) 7.059 12.345 ( 7.469 -7.469 0.360) 10.568 17.679 ( -2.162 2.162 0.047) 3.059 18.042 ( 6.042 -6.042 2.287) 8.846 18.333 ( -0.608 0.608 0.154) 0.874 18.363 ( 0.491 -0.491 0.021) 0.695 21.619 ( -7.593 7.593 0.709) 10.762 21.946 ( 3.984 -3.984 -2.774) 6.280 ======================= Grid point 39 (27/47) ======================= q-point: (-0.30 0.30 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 7.23e-05 Number of triplets: 170 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.264 ( 4.430 -4.430 -0.000) 6.266 2.441 ( 5.612 -5.612 -0.000) 7.937 2.465 ( -1.829 1.829 0.000) 2.587 2.730 ( -4.055 4.055 0.000) 5.735 2.850 ( -1.853 1.853 0.000) 2.620 3.187 ( 1.549 -1.549 -0.000) 2.190 3.562 ( 5.088 -5.088 -0.000) 7.196 4.229 ( -13.378 13.378 0.000) 18.919 4.427 ( -6.912 6.912 0.000) 9.774 4.907 ( 0.577 -0.577 -0.000) 0.816 4.988 ( 20.656 -20.656 -0.000) 29.212 5.044 ( 22.910 -22.910 -0.000) 32.400 5.114 ( 4.301 -4.301 -0.000) 6.082 5.383 ( -7.837 7.837 0.000) 11.083 5.919 ( 3.727 -3.727 -0.000) 5.271 7.047 ( 8.894 -8.894 -0.000) 12.578 7.587 ( 6.220 -6.220 -0.000) 8.796 8.139 ( 2.081 -2.081 -0.000) 2.943 9.328 ( 1.337 -1.337 -0.000) 1.891 9.654 ( 8.027 -8.027 -0.000) 11.351 10.145 ( -8.993 8.993 0.000) 12.718 10.179 ( -6.217 6.217 0.000) 8.792 12.131 ( 10.123 -10.123 -0.000) 14.317 12.262 ( -3.109 3.109 0.000) 4.396 17.725 ( -1.575 1.575 0.000) 2.228 17.913 ( 5.620 -5.620 -0.000) 7.947 18.349 ( 0.662 -0.662 -0.000) 0.937 18.351 ( -0.773 0.773 0.000) 1.093 21.673 ( 3.818 -3.818 -0.000) 5.399 21.959 ( -6.762 6.762 0.000) 9.563 ======================= Grid point 46 (28/47) ======================= q-point: ( 0.40 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 7.23e-05 Number of triplets: 102 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.273 ( -0.000 0.000 12.139) 12.139 2.273 ( -0.000 0.000 12.139) 12.139 2.493 ( 0.000 -0.000 -5.645) 5.645 2.662 ( 0.000 -0.000 -5.926) 5.926 2.662 ( 0.000 -0.000 -5.926) 5.926 2.796 ( -0.000 0.000 9.921) 9.921 3.315 ( 0.000 -0.000 -0.297) 0.297 3.315 ( 0.000 -0.000 -0.297) 0.297 3.861 ( -0.000 0.000 12.606) 12.606 4.156 ( 0.000 -0.000 -21.929) 21.929 5.450 ( -0.000 0.000 12.572) 12.572 5.450 ( -0.000 0.000 12.572) 12.572 5.729 ( -0.000 0.000 4.691) 4.691 6.092 ( -0.000 0.000 14.831) 14.831 6.092 ( -0.000 0.000 14.831) 14.831 7.494 ( -0.000 0.000 7.374) 7.374 7.494 ( -0.000 0.000 7.374) 7.374 7.771 ( -0.000 0.000 7.541) 7.541 9.393 ( -0.000 0.000 4.795) 4.795 9.393 ( -0.000 0.000 4.795) 4.795 10.336 ( 0.000 -0.000 -10.080) 10.080 10.336 ( 0.000 -0.000 -10.080) 10.080 11.827 ( -0.000 0.000 9.394) 9.394 12.592 ( -0.000 0.000 4.145) 4.145 17.572 ( -0.000 0.000 0.587) 0.587 18.225 ( -0.000 0.000 6.521) 6.521 18.378 ( 0.000 -0.000 -0.414) 0.414 18.378 ( 0.000 -0.000 -0.414) 0.414 21.186 ( 0.000 -0.000 -0.835) 0.835 22.217 ( 0.000 -0.000 -3.882) 3.882 ======================= Grid point 47 (29/47) ======================= q-point: ( 0.50 0.40 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 7.23e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.399 ( 0.237 -0.237 7.195) 7.203 2.426 ( -2.144 2.144 8.339) 8.873 2.444 ( -0.174 0.174 -2.458) 2.470 2.598 ( -0.627 0.627 -5.437) 5.509 2.610 ( -1.747 1.747 -4.860) 5.451 3.082 ( -15.355 15.355 4.423) 22.161 3.357 ( -2.428 2.428 0.409) 3.458 3.376 ( -5.447 5.447 -0.146) 7.704 3.898 ( 0.723 -0.723 -12.170) 12.213 4.009 ( -1.941 1.941 3.768) 4.662 5.511 ( 2.850 -2.850 4.071) 5.729 5.543 ( 0.543 -0.543 6.035) 6.083 5.756 ( 2.238 -2.238 2.541) 4.059 6.156 ( 7.306 -7.306 8.292) 13.248 6.207 ( 3.070 -3.070 8.398) 9.454 7.510 ( 4.236 -4.236 7.051) 9.253 7.652 ( -6.874 6.874 4.829) 10.855 7.845 ( 0.014 -0.014 1.482) 1.482 9.437 ( 1.068 -1.068 3.791) 4.081 9.507 ( -4.589 4.589 4.860) 8.108 10.189 ( 3.240 -3.240 -7.602) 8.876 10.195 ( 2.527 -2.527 -7.074) 7.925 11.951 ( -2.967 2.967 4.704) 6.304 12.597 ( 2.803 -2.803 2.079) 4.477 17.591 ( -1.128 1.128 0.264) 1.618 18.274 ( 1.545 -1.545 4.512) 5.013 18.341 ( 1.971 -1.971 -1.327) 3.087 18.374 ( 0.021 -0.021 -0.175) 0.178 21.244 ( -5.389 5.389 -0.373) 7.630 22.149 ( 2.691 -2.691 -2.153) 4.372 ======================= Grid point 48 (30/47) ======================= q-point: (-0.40 -0.60 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 7.23e-05 Number of triplets: 171 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.400 ( 2.276 -2.276 -0.000) 3.219 2.436 ( -0.145 0.145 0.000) 0.206 2.552 ( -2.999 2.999 0.000) 4.241 2.564 ( -0.096 0.096 0.000) 0.135 2.668 ( -4.627 4.627 0.000) 6.544 3.361 ( 3.019 -3.019 -0.000) 4.270 3.565 ( -18.575 18.575 0.000) 26.269 3.578 ( -14.437 14.437 0.000) 20.417 3.766 ( 2.883 -2.883 -0.000) 4.077 4.215 ( -13.194 13.194 0.000) 18.660 5.429 ( 5.746 -5.746 -0.000) 8.126 5.556 ( 2.580 -2.580 -0.000) 3.648 5.656 ( 7.255 -7.255 -0.000) 10.260 5.940 ( 14.149 -14.149 -0.000) 20.009 6.147 ( 5.461 -5.461 -0.000) 7.723 7.445 ( 6.143 -6.143 -0.000) 8.687 7.808 ( 2.765 -2.765 -0.000) 3.910 7.896 ( -9.768 9.768 0.000) 13.814 9.419 ( 2.093 -2.093 -0.000) 2.961 9.702 ( -8.343 8.343 0.000) 11.798 10.021 ( 6.304 -6.304 -0.000) 8.916 10.090 ( 2.047 -2.047 -0.000) 2.896 12.068 ( -4.323 4.323 0.000) 6.114 12.508 ( 5.549 -5.549 -0.000) 7.847 17.629 ( -1.907 1.907 0.000) 2.697 18.204 ( 5.934 -5.934 -0.000) 8.392 18.319 ( -0.515 0.515 0.000) 0.728 18.371 ( 0.161 -0.161 -0.000) 0.227 21.416 ( -8.637 8.637 0.000) 12.214 22.044 ( 4.722 -4.722 -0.000) 6.678 ======================= Grid point 60 (31/47) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 7.23e-05 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.423 ( -0.000 0.000 0.000) 0.000 2.476 ( -0.000 0.000 0.000) 0.000 2.476 ( -0.000 0.000 0.000) 0.000 2.533 ( 0.000 -0.000 -0.000) 0.000 2.533 ( 0.000 -0.000 -0.000) 0.000 2.916 ( -0.000 0.000 0.000) 0.000 3.310 ( -0.000 0.000 0.000) 0.000 3.310 ( -0.000 0.000 0.000) 0.000 3.831 ( -0.000 0.000 0.000) 0.000 4.032 ( -0.000 0.000 0.000) 0.000 5.570 ( -0.000 0.000 0.000) 0.000 5.570 ( -0.000 0.000 0.000) 0.000 5.803 ( -0.000 0.000 0.000) 0.000 6.303 ( -0.000 0.000 0.000) 0.000 6.303 ( -0.000 0.000 0.000) 0.000 7.591 ( -0.000 0.000 0.000) 0.000 7.591 ( -0.000 0.000 0.000) 0.000 7.863 ( -0.000 0.000 0.000) 0.000 9.479 ( -0.000 0.000 0.000) 0.000 9.479 ( -0.000 0.000 0.000) 0.000 10.182 ( 0.000 -0.000 -0.000) 0.000 10.182 ( 0.000 -0.000 -0.000) 0.000 11.943 ( -0.000 0.000 0.000) 0.000 12.644 ( -0.000 0.000 0.000) 0.000 17.579 ( -0.000 0.000 0.000) 0.000 18.306 ( -0.000 0.000 0.000) 0.000 18.372 ( -0.000 0.000 0.000) 0.000 18.372 ( -0.000 0.000 0.000) 0.000 21.174 ( -0.000 0.000 0.000) 0.000 22.169 ( -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: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 7.23e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.520 ( -0.000 11.326 21.532) 24.329 1.638 ( -0.000 16.520 19.106) 25.257 2.559 ( -0.000 42.284 15.023) 44.873 2.706 ( -0.000 10.937 31.885) 33.709 2.798 ( 0.000 -3.278 -6.230) 7.040 2.945 ( 0.000 0.771 -2.693) 2.802 2.949 ( 0.000 -0.010 -4.663) 4.663 3.313 ( -0.000 1.722 3.333) 3.751 3.544 ( -0.000 19.893 1.173) 19.928 3.617 ( -0.000 4.888 54.667) 54.885 3.762 ( -0.000 16.254 46.162) 48.940 4.256 ( -0.000 -6.116 21.591) 22.441 5.481 ( 0.000 -12.857 -3.784) 13.402 5.733 ( -0.000 1.144 2.606) 2.846 6.482 ( 0.000 -1.724 -24.896) 24.955 6.921 ( 0.000 -6.050 5.790) 8.374 7.114 ( -0.000 4.293 8.216) 9.270 7.429 ( -0.000 12.894 13.123) 18.398 9.315 ( 0.000 -0.383 -0.946) 1.021 9.317 ( -0.000 0.333 0.410) 0.529 10.606 ( 0.000 -4.473 -2.964) 5.365 10.629 ( 0.000 -3.546 -3.558) 5.023 11.278 ( -0.000 10.215 14.523) 17.755 12.335 ( -0.000 -0.269 3.430) 3.441 17.572 ( -0.000 3.600 0.653) 3.658 17.750 ( -0.000 -1.520 9.028) 9.155 18.371 ( 0.000 -2.044 -0.602) 2.131 18.402 ( 0.000 -0.426 -0.663) 0.788 21.304 ( -0.000 5.484 0.603) 5.518 22.437 ( 0.000 -3.562 -5.713) 6.732 ======================= Grid point 133 (33/47) ======================= q-point: ( 0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 7.23e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.919 ( -6.957 9.522 15.209) 19.245 2.027 ( -2.990 12.150 13.747) 18.588 2.650 ( -0.214 -4.318 -5.807) 7.240 2.861 ( 1.900 0.021 -4.022) 4.448 2.877 ( 0.749 -0.997 -4.575) 4.742 3.092 ( 2.633 1.190 11.744) 12.094 3.339 ( -12.181 39.158 10.133) 42.242 3.460 ( -11.920 9.202 4.154) 15.621 3.870 ( -2.668 26.401 6.507) 27.321 4.315 ( -0.703 4.304 42.959) 43.180 4.391 ( -3.439 6.156 31.445) 32.226 4.492 ( 0.245 0.657 25.520) 25.530 5.256 ( 0.361 -11.363 -6.777) 13.235 5.707 ( 11.358 0.525 2.040) 11.552 6.177 ( -3.717 -8.462 -19.126) 21.242 6.855 ( 9.201 -5.730 6.594) 12.688 7.330 ( -8.038 3.936 8.414) 12.284 7.716 ( 2.806 11.521 10.585) 15.895 9.322 ( -2.625 1.016 0.405) 2.844 9.375 ( -2.553 3.447 3.730) 5.684 10.483 ( 1.903 -5.505 -5.722) 8.165 10.503 ( 1.743 -5.841 -6.515) 8.922 11.596 ( -2.687 10.818 13.749) 17.699 12.355 ( 0.825 -1.917 2.328) 3.127 17.632 ( -0.782 4.565 0.207) 4.636 17.826 ( 0.856 -2.815 8.467) 8.964 18.344 ( 0.197 -1.090 -0.408) 1.181 18.383 ( 0.691 -0.602 -0.571) 1.080 21.413 ( -3.013 6.995 1.912) 7.853 22.299 ( 1.570 -5.428 -6.821) 8.858 ======================= Grid point 134 (34/47) ======================= q-point: ( 0.50 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 7.23e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.238 ( -7.339 5.872 7.526) 12.041 2.327 ( -4.501 7.950 9.065) 12.870 2.561 ( -2.098 -2.812 -4.158) 5.441 2.755 ( 3.553 -1.974 -5.563) 6.889 2.796 ( 3.761 -0.722 -2.880) 4.792 3.100 ( 5.504 -2.871 4.676) 7.772 3.758 ( -19.475 7.705 3.129) 21.176 4.073 ( -9.117 35.392 5.721) 36.993 4.324 ( -6.061 18.604 10.566) 22.237 4.469 ( 1.433 -5.557 -5.135) 7.701 4.786 ( -0.233 0.977 19.263) 19.289 4.888 ( 1.488 2.781 26.379) 26.567 5.137 ( -2.361 -4.862 4.358) 6.942 5.529 ( 14.088 -5.366 0.079) 15.076 5.926 ( 1.254 -9.128 -7.214) 11.702 6.763 ( 13.382 -2.860 10.262) 17.105 7.552 ( -5.970 1.440 8.460) 10.454 7.846 ( 9.332 6.272 5.456) 12.498 9.424 ( -7.559 3.635 0.733) 8.420 9.548 ( -5.243 5.780 6.609) 10.226 10.302 ( 2.707 -6.356 -7.827) 10.440 10.307 ( 2.727 -5.909 -7.820) 10.174 11.901 ( -2.537 9.196 11.084) 14.624 12.313 ( 2.862 -4.062 0.170) 4.971 17.693 ( -0.905 3.762 -0.502) 3.902 17.862 ( 2.274 -3.036 6.726) 7.722 18.334 ( 0.170 0.245 -0.053) 0.303 18.361 ( 0.631 -0.768 -0.199) 1.013 21.577 ( -4.465 7.147 3.025) 8.954 22.118 ( 2.006 -6.299 -7.244) 9.807 ======================= Grid point 135 (35/47) ======================= q-point: (-0.40 0.20 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 7.23e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.381 ( -2.361 0.000 -2.361) 3.339 2.490 ( -1.203 0.000 -1.203) 1.702 2.544 ( -1.238 0.000 -1.238) 1.751 2.636 ( 0.192 0.000 0.192) 0.271 2.737 ( 1.770 0.000 1.770) 2.504 3.071 ( 5.129 -0.000 5.129) 7.253 4.091 ( -8.381 -0.000 -8.381) 11.853 4.187 ( -7.144 0.000 -7.144) 10.103 4.487 ( 1.534 0.000 1.534) 2.169 4.554 ( 2.370 -0.000 2.370) 3.352 4.932 ( 0.273 -0.000 0.273) 0.386 4.953 ( 1.462 0.000 1.462) 2.068 5.258 ( 6.904 0.000 6.904) 9.763 5.344 ( 10.289 -0.000 10.289) 14.551 5.802 ( 3.892 0.000 3.892) 5.504 6.726 ( 14.132 0.000 14.132) 19.986 7.670 ( 2.403 0.000 2.403) 3.398 7.830 ( 7.631 0.000 7.631) 10.793 9.523 ( -4.938 0.000 -4.938) 6.984 9.695 ( 1.046 -0.000 1.046) 1.479 10.160 ( -3.253 0.000 -3.253) 4.601 10.188 ( -2.204 0.000 -2.204) 3.118 12.084 ( 4.279 0.000 4.279) 6.051 12.229 ( 1.027 -0.000 1.027) 1.453 17.720 ( -0.918 0.000 -0.918) 1.298 17.868 ( 4.458 0.000 4.458) 6.304 18.338 ( 0.054 -0.000 0.054) 0.076 18.349 ( 0.332 0.000 0.332) 0.469 21.698 ( -0.292 -0.000 -0.292) 0.412 21.991 ( -3.062 0.000 -3.062) 4.330 ======================= Grid point 144 (36/47) ======================= q-point: ( 0.40 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 7.23e-05 Number of triplets: 280 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.977 ( -0.000 5.665 16.335) 17.289 2.051 ( -0.000 9.677 15.078) 17.916 2.620 ( 0.000 -3.191 -6.551) 7.287 2.801 ( 0.000 2.716 -5.374) 6.021 2.818 ( 0.000 1.188 -4.804) 4.949 2.940 ( -0.000 32.752 12.361) 35.007 3.287 ( -0.000 -2.317 11.751) 11.978 3.351 ( -0.000 3.011 1.154) 3.224 3.655 ( -0.000 21.124 10.986) 23.810 4.558 ( 0.000 -1.139 -0.283) 1.174 4.800 ( -0.000 0.448 32.286) 32.289 4.826 ( -0.000 2.940 42.427) 42.529 5.403 ( 0.000 -16.855 2.245) 17.004 5.829 ( -0.000 0.852 6.331) 6.388 5.994 ( 0.000 -0.247 -11.339) 11.341 7.121 ( -0.000 -8.310 11.013) 13.796 7.326 ( -0.000 3.489 9.147) 9.790 7.714 ( -0.000 11.204 9.888) 14.943 9.315 ( -0.000 -0.107 1.356) 1.360 9.358 ( -0.000 3.420 3.167) 4.661 10.488 ( 0.000 -5.223 -7.275) 8.956 10.493 ( 0.000 -5.044 -7.965) 9.428 11.630 ( -0.000 8.241 14.067) 16.303 12.433 ( -0.000 -2.754 4.526) 5.298 17.588 ( -0.000 2.896 0.651) 2.968 17.981 ( -0.000 -3.137 9.668) 10.164 18.359 ( 0.000 -1.793 -0.505) 1.863 18.385 ( 0.000 -0.457 -0.676) 0.816 21.311 ( -0.000 7.771 0.074) 7.771 22.288 ( 0.000 -4.292 -6.422) 7.724 ======================= Grid point 145 (37/47) ======================= q-point: ( 0.50 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 7.23e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.220 ( -3.366 3.692 9.853) 11.047 2.311 ( -2.193 6.767 9.777) 12.091 2.523 ( -0.701 -2.102 -4.357) 4.888 2.724 ( 0.863 -0.522 -6.377) 6.456 2.781 ( 1.707 2.396 -3.370) 4.474 3.278 ( 5.776 -4.188 5.020) 8.724 3.503 ( -13.258 8.718 2.829) 16.118 3.593 ( -8.681 34.883 7.163) 36.654 4.094 ( -5.940 23.823 9.927) 26.483 4.375 ( 0.827 -3.973 -21.897) 22.269 5.060 ( -0.018 -6.562 18.005) 19.164 5.233 ( 6.330 -3.001 21.003) 22.140 5.343 ( -2.410 -10.248 15.760) 18.952 5.773 ( 9.846 -5.996 3.461) 12.036 5.961 ( -1.557 -2.976 3.424) 4.797 7.112 ( 11.389 -4.606 14.523) 19.022 7.548 ( -9.392 2.406 9.487) 13.565 7.899 ( 4.261 8.439 4.167) 10.331 9.352 ( -2.111 0.907 2.283) 3.239 9.496 ( -3.959 6.205 6.294) 9.685 10.302 ( 1.867 -6.374 -9.935) 11.951 10.304 ( 1.901 -6.255 -9.223) 11.305 11.897 ( -1.972 8.721 10.749) 13.982 12.420 ( 2.066 -5.144 2.829) 6.224 17.637 ( -0.868 3.337 0.147) 3.451 18.027 ( 2.073 -4.763 7.755) 9.334 18.336 ( 0.461 -0.362 -0.348) 0.682 18.371 ( 0.059 -0.668 -0.404) 0.783 21.447 ( -3.580 9.813 1.023) 10.496 22.136 ( 1.656 -6.479 -6.307) 9.192 ======================= Grid point 146 (38/47) ======================= q-point: ( 0.60 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 7.23e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.347 ( -0.671 0.889 1.876) 2.181 2.460 ( -1.785 -0.242 -0.248) 1.818 2.513 ( -2.293 2.322 1.789) 3.722 2.633 ( 0.427 -1.184 -3.497) 3.717 2.770 ( 2.193 2.773 1.353) 3.786 3.211 ( 5.087 -3.775 4.028) 7.507 3.809 ( -17.954 8.432 1.047) 19.863 4.010 ( 1.466 -4.834 -22.501) 23.061 4.194 ( -7.211 32.353 2.783) 33.263 4.563 ( -9.882 17.974 8.262) 22.113 5.049 ( 1.925 -19.952 4.158) 20.471 5.111 ( 1.817 -18.094 2.165) 18.313 5.457 ( 8.303 1.149 9.285) 12.509 5.635 ( 11.467 -5.459 5.663) 13.905 5.966 ( 8.526 -1.592 8.714) 12.295 7.104 ( 14.407 -2.334 16.066) 21.706 7.732 ( -1.310 -1.968 3.555) 4.269 7.957 ( 2.423 4.290 5.473) 7.364 9.415 ( -2.549 1.420 -1.393) 3.233 9.706 ( -3.379 3.939 6.480) 8.302 10.085 ( 0.471 -3.729 -9.413) 10.136 10.136 ( -0.836 -2.732 -6.098) 6.734 12.122 ( -1.321 7.234 6.882) 10.071 12.324 ( 4.776 -7.179 0.496) 8.637 17.684 ( -1.341 2.177 -0.272) 2.571 18.006 ( 4.729 -3.920 4.778) 7.782 18.334 ( -0.062 0.599 0.055) 0.605 18.359 ( 0.087 -0.731 -0.078) 0.740 21.632 ( -4.447 8.306 1.561) 9.550 21.962 ( 1.236 -6.192 -5.185) 8.170 ======================= Grid point 147 (39/47) ======================= q-point: (-0.30 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 7.23e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.300 ( 4.818 -2.615 -2.794) 6.153 2.446 ( 3.401 -3.929 -1.041) 5.299 2.480 ( -0.066 0.600 -2.174) 2.256 2.693 ( -5.729 2.113 1.804) 6.368 2.822 ( -0.784 0.274 3.670) 3.763 3.189 ( 3.832 1.258 4.339) 5.924 3.653 ( 3.232 -6.057 -15.899) 17.318 4.186 ( -18.170 10.378 0.985) 20.948 4.503 ( 3.793 3.414 0.407) 5.119 4.567 ( 3.462 -37.513 -0.802) 37.681 4.921 ( 3.273 -2.129 -0.295) 3.915 4.992 ( -6.636 3.744 1.329) 7.734 5.363 ( 25.129 -3.080 3.429) 25.549 5.531 ( 6.862 10.534 2.237) 12.769 5.933 ( 7.920 -0.708 4.653) 9.213 7.070 ( 15.388 -1.495 11.180) 19.080 7.624 ( 7.154 -4.198 -3.959) 9.191 8.059 ( 0.149 -3.667 7.601) 8.441 9.375 ( 1.461 -0.742 -5.192) 5.445 9.662 ( 6.919 -7.314 -2.063) 10.278 10.134 ( -9.305 7.400 0.209) 11.890 10.165 ( -7.152 4.687 -0.237) 8.554 12.123 ( 8.850 -9.452 0.274) 12.952 12.285 ( -0.442 5.568 1.938) 5.912 17.706 ( -1.522 -1.134 -0.301) 1.922 17.949 ( 6.951 -0.058 1.919) 7.211 18.344 ( -0.025 -0.555 0.315) 0.639 18.353 ( -0.250 0.595 -0.013) 0.646 21.661 ( 2.616 -6.227 -1.587) 6.938 21.960 ( -6.692 6.720 -0.197) 9.486 ======================= Grid point 148 (40/47) ======================= q-point: (-0.20 0.30 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 7.23e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.133 ( 10.363 -6.523 -0.000) 12.245 2.273 ( 9.582 -8.309 -0.000) 12.683 2.533 ( -4.295 3.626 0.000) 5.621 2.797 ( -5.932 1.551 0.000) 6.131 2.853 ( -2.352 -1.356 0.000) 2.715 3.215 ( 5.397 3.129 -0.000) 6.238 3.435 ( 3.260 -5.215 -0.000) 6.150 3.958 ( 7.303 -46.021 -0.000) 46.596 4.251 ( 7.434 -22.970 -0.000) 24.143 4.485 ( -5.010 5.822 0.000) 7.681 4.788 ( 19.965 0.578 -0.000) 19.973 4.916 ( 41.307 -4.320 -0.000) 41.533 5.101 ( -1.103 6.407 0.000) 6.501 5.789 ( -12.621 15.964 0.000) 20.350 5.860 ( 5.449 -1.703 -0.000) 5.709 6.974 ( 12.172 2.682 -0.000) 12.464 7.440 ( 7.948 -5.805 -0.000) 9.842 7.982 ( 6.462 -10.111 -0.000) 12.000 9.314 ( 1.396 -0.090 -0.000) 1.399 9.477 ( 6.116 -6.438 -0.000) 8.880 10.336 ( -8.040 7.183 0.000) 10.781 10.342 ( -8.581 7.050 0.000) 11.105 11.871 ( 11.907 -11.155 -0.000) 16.316 12.349 ( 1.250 3.908 0.000) 4.104 17.683 ( -0.821 -4.520 -0.000) 4.594 17.891 ( 8.105 3.331 -0.000) 8.762 18.337 ( 0.161 -0.042 -0.000) 0.167 18.370 ( -0.719 0.754 0.000) 1.042 21.516 ( 2.898 -8.373 -0.000) 8.860 22.144 ( -7.566 7.476 0.000) 10.636 ======================= Grid point 155 (41/47) ======================= q-point: ( 0.50 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 7.23e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.294 ( -0.000 1.569 10.303) 10.422 2.346 ( -0.000 4.620 9.534) 10.595 2.485 ( 0.000 -0.673 -4.211) 4.264 2.652 ( 0.000 -0.294 -6.264) 6.271 2.707 ( 0.000 3.718 -4.206) 5.613 3.192 ( -0.000 29.263 7.530) 30.216 3.373 ( -0.000 5.434 0.686) 5.478 3.410 ( -0.000 2.138 1.909) 2.866 3.944 ( -0.000 12.037 9.277) 15.197 4.133 ( 0.000 -2.244 -22.825) 22.935 5.339 ( -0.000 -8.012 12.698) 15.014 5.485 ( -0.000 2.804 12.474) 12.785 5.630 ( 0.000 -11.913 8.649) 14.721 5.949 ( 0.000 -9.610 5.147) 10.902 6.098 ( -0.000 0.411 14.944) 14.950 7.434 ( -0.000 -3.189 14.158) 14.513 7.527 ( -0.000 2.691 7.040) 7.537 7.865 ( -0.000 6.318 2.150) 6.674 9.389 ( -0.000 -0.314 4.630) 4.640 9.468 ( -0.000 5.722 5.742) 8.106 10.264 ( 0.000 -5.504 -10.275) 11.656 10.270 ( 0.000 -5.172 -9.964) 11.226 11.909 ( -0.000 6.403 8.606) 10.727 12.533 ( 0.000 -4.710 3.421) 5.821 17.601 ( -0.000 2.323 0.395) 2.356 18.184 ( -0.000 -3.942 6.887) 7.935 18.344 ( 0.000 -1.461 -0.893) 1.712 18.372 ( 0.000 -0.484 -0.425) 0.644 21.308 ( -0.000 9.363 -0.266) 9.367 22.154 ( 0.000 -5.172 -4.253) 6.696 ======================= Grid point 156 (42/47) ======================= q-point: ( 0.60 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 7.23e-05 Number of triplets: 500 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.390 ( 1.586 -0.298 4.203) 4.503 2.446 ( 0.050 0.106 -0.782) 0.790 2.487 ( -2.805 2.040 3.833) 5.169 2.584 ( -1.793 -0.772 -4.937) 5.309 2.737 ( 0.980 7.050 -0.168) 7.120 3.358 ( 4.796 -3.212 1.758) 6.034 3.540 ( -12.074 6.907 0.747) 13.930 3.721 ( -7.748 34.509 2.899) 35.487 3.845 ( 1.337 -3.966 -15.291) 15.854 4.270 ( -6.752 21.167 4.007) 22.576 5.314 ( 0.806 -13.236 4.385) 13.966 5.469 ( 2.216 -23.829 4.056) 24.273 5.596 ( 3.367 1.057 3.557) 5.011 5.848 ( 3.502 -9.389 2.399) 10.304 6.203 ( 8.959 0.393 8.833) 12.587 7.459 ( 12.991 -0.362 11.143) 17.119 7.751 ( -8.121 0.117 6.637) 10.489 7.902 ( -1.419 5.449 -3.473) 6.616 9.422 ( 2.207 -0.267 2.712) 3.506 9.660 ( -5.942 7.414 6.318) 11.410 10.058 ( 3.126 -6.744 -8.640) 11.398 10.097 ( -0.226 -4.941 -6.313) 8.021 12.079 ( -1.533 7.338 4.074) 8.532 12.474 ( 2.900 -7.149 1.339) 7.830 17.639 ( -0.906 2.605 0.054) 2.759 18.168 ( 3.418 -5.910 3.508) 7.676 18.325 ( 0.020 0.443 -0.467) 0.644 18.364 ( -0.384 -0.695 -0.170) 0.813 21.462 ( -4.024 11.535 0.263) 12.220 22.024 ( 1.838 -7.515 -2.575) 8.154 ======================= Grid point 157 (43/47) ======================= q-point: (-0.30 0.40 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 7.23e-05 Number of triplets: 275 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.359 ( 3.947 -1.223 -0.000) 4.132 2.445 ( -0.103 0.619 0.000) 0.628 2.521 ( 0.763 -2.736 -0.000) 2.840 2.611 ( -5.614 1.860 0.000) 5.914 2.816 ( 0.375 5.106 0.000) 5.120 3.266 ( 4.253 -2.952 -0.000) 5.177 3.661 ( 2.956 -5.840 -0.000) 6.546 3.836 ( -18.577 9.968 0.000) 21.083 4.234 ( -6.673 30.892 0.000) 31.604 4.671 ( -10.826 21.698 0.000) 24.249 5.083 ( 2.066 -37.658 -0.000) 37.715 5.129 ( 0.932 -18.397 -0.000) 18.421 5.565 ( 9.832 3.660 -0.000) 10.491 5.687 ( 12.947 -5.425 -0.000) 14.037 6.111 ( 13.573 -0.151 -0.000) 13.574 7.357 ( 15.782 -1.259 -0.000) 15.832 7.721 ( 4.535 -4.324 -0.000) 6.266 8.060 ( -8.498 2.914 0.000) 8.984 9.387 ( 3.700 -0.675 -0.000) 3.761 9.835 ( 6.650 -8.540 -0.000) 10.823 9.913 ( -9.885 8.819 0.000) 13.247 10.056 ( -4.194 0.103 0.000) 4.195 12.208 ( -1.389 7.047 0.000) 7.182 12.330 ( 6.062 -8.954 -0.000) 10.814 17.681 ( -1.488 1.651 0.000) 2.223 18.067 ( 5.974 -4.087 -0.000) 7.238 18.336 ( -0.488 0.818 0.000) 0.952 18.357 ( -0.140 -0.867 -0.000) 0.878 21.650 ( -4.272 8.292 0.000) 9.328 21.896 ( 0.795 -5.867 -0.000) 5.921 ======================= Grid point 166 (44/47) ======================= q-point: (-0.40 -0.50 0.10) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 7.23e-05 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.428 ( -0.000 0.418 0.000) 0.418 2.471 ( 0.000 -0.394 0.000) 0.394 2.479 ( -0.000 0.302 0.000) 0.302 2.526 ( 0.000 -0.268 -0.000) 0.268 2.641 ( -0.000 7.878 -0.000) 7.878 3.281 ( -0.000 25.819 0.000) 25.819 3.383 ( -0.000 8.037 0.000) 8.037 3.431 ( -0.000 4.331 0.000) 4.331 3.800 ( 0.000 -2.691 0.000) 2.691 4.072 ( -0.000 8.551 0.000) 8.551 5.480 ( 0.000 -8.305 0.000) 8.305 5.603 ( -0.000 2.647 0.000) 2.647 5.718 ( 0.000 -10.041 0.000) 10.041 6.047 ( 0.000 -17.114 0.000) 17.114 6.312 ( -0.000 0.657 0.000) 0.657 7.620 ( -0.000 2.332 0.000) 2.332 7.671 ( -0.000 5.983 0.000) 5.983 7.843 ( 0.000 -1.779 -0.000) 1.779 9.473 ( 0.000 -0.446 0.000) 0.446 9.566 ( -0.000 6.631 0.000) 6.631 10.104 ( 0.000 -5.748 -0.000) 5.748 10.116 ( 0.000 -5.179 -0.000) 5.179 12.015 ( -0.000 5.705 0.000) 5.705 12.577 ( 0.000 -5.432 0.000) 5.432 17.605 ( -0.000 2.101 0.000) 2.101 18.290 ( 0.000 -6.036 0.000) 6.036 18.313 ( -0.000 0.525 -0.000) 0.525 18.366 ( 0.000 -0.495 0.000) 0.495 21.304 ( -0.000 9.990 0.000) 9.990 22.102 ( 0.000 -5.586 0.000) 5.586 ======================= Grid point 262 (45/47) ======================= q-point: ( 0.60 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 7.23e-05 Number of triplets: 282 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.331 ( 0.000 1.325 6.520) 6.653 2.446 ( 0.000 3.594 4.551) 5.799 2.465 ( -0.000 -0.952 -1.430) 1.718 2.641 ( 0.000 -0.742 -6.728) 6.769 2.817 ( -0.000 4.292 0.186) 4.296 3.317 ( 0.000 -6.294 3.195) 7.058 3.502 ( 0.000 6.992 2.107) 7.302 4.033 ( -0.000 -6.280 -23.116) 23.954 4.101 ( 0.000 41.896 4.311) 42.117 4.451 ( 0.000 23.296 6.782) 24.263 5.069 ( 0.000 -18.737 4.606) 19.295 5.135 ( 0.000 -21.334 1.175) 21.366 5.574 ( 0.000 4.356 12.370) 13.114 5.727 ( -0.000 -8.976 4.113) 9.874 6.107 ( 0.000 0.280 14.895) 14.897 7.371 ( -0.000 -1.976 19.226) 19.328 7.614 ( 0.000 4.342 6.058) 7.453 8.020 ( 0.000 5.462 -3.715) 6.606 9.382 ( 0.000 -0.141 4.282) 4.284 9.636 ( -0.000 7.925 6.884) 10.497 10.112 ( 0.000 -7.731 -10.022) 12.657 10.121 ( 0.000 -5.238 -9.289) 10.664 12.105 ( 0.000 9.377 7.160) 11.798 12.385 ( 0.000 -7.275 1.439) 7.416 17.668 ( 0.000 2.604 -0.428) 2.639 18.068 ( 0.000 -4.008 6.084) 7.285 18.337 ( 0.000 0.588 -0.271) 0.647 18.356 ( 0.000 -0.799 -0.453) 0.918 21.569 ( 0.000 10.909 1.469) 11.007 21.982 ( 0.000 -8.703 -5.363) 10.223 ======================= Grid point 263 (46/47) ======================= q-point: (-0.30 0.40 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 7.23e-05 Number of triplets: 255 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.387 ( 2.562 0.000 2.562) 3.624 2.448 ( 0.095 0.000 0.095) 0.134 2.514 ( -0.662 -0.000 -0.662) 0.936 2.571 ( -3.149 0.000 -3.149) 4.453 2.854 ( 2.715 0.000 2.715) 3.840 3.275 ( 2.878 -0.000 2.878) 4.070 3.693 ( -5.894 -0.000 -5.894) 8.335 3.726 ( -8.279 0.000 -8.279) 11.708 4.589 ( 3.027 0.000 3.027) 4.281 4.626 ( 1.102 -0.000 1.102) 1.558 4.853 ( -3.817 -0.000 -3.817) 5.398 4.935 ( -0.179 0.000 -0.179) 0.253 5.667 ( 5.955 0.000 5.955) 8.421 5.711 ( 2.526 -0.000 2.526) 3.573 6.209 ( 9.345 0.000 9.345) 13.216 7.462 ( 14.837 0.000 14.837) 20.983 7.739 ( 0.161 0.000 0.161) 0.227 7.987 ( -4.104 0.000 -4.104) 5.805 9.420 ( 1.906 0.000 1.906) 2.696 9.795 ( 3.188 -0.000 3.188) 4.509 9.934 ( -5.230 0.000 -5.230) 7.397 10.021 ( -4.299 0.000 -4.299) 6.079 12.268 ( 2.473 0.000 2.473) 3.498 12.287 ( 0.946 -0.000 0.946) 1.337 17.682 ( -0.510 0.000 -0.510) 0.721 18.080 ( 3.287 0.000 3.287) 4.648 18.340 ( 0.013 -0.000 0.013) 0.019 18.347 ( -0.420 0.000 -0.420) 0.594 21.686 ( -0.154 -0.000 -0.154) 0.218 21.855 ( -1.894 0.000 -1.894) 2.679 ======================= Grid point 274 (47/47) ======================= q-point: (-0.30 -0.50 0.20) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 6.61e-05 6.24e-05 6.24e-05 7.23e-05 Number of triplets: 155 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.441 ( -0.000 0.646 0.000) 0.646 2.458 ( 0.000 -0.631 0.000) 0.631 2.492 ( -0.000 0.854 0.000) 0.854 2.514 ( 0.000 -0.795 -0.000) 0.795 2.844 ( -0.000 7.231 0.000) 7.231 3.357 ( 0.000 -6.335 0.000) 6.335 3.528 ( -0.000 7.678 0.000) 7.678 3.697 ( 0.000 -5.948 0.000) 5.948 4.154 ( -0.000 40.351 0.000) 40.351 4.542 ( -0.000 25.701 0.000) 25.701 5.108 ( 0.000 -37.028 0.000) 37.028 5.143 ( 0.000 -19.686 -0.000) 19.686 5.687 ( -0.000 4.197 0.000) 4.197 5.799 ( 0.000 -5.497 0.000) 5.497 6.327 ( -0.000 0.408 0.000) 0.408 7.694 ( -0.000 3.623 0.000) 3.623 7.780 ( 0.000 -3.328 0.000) 3.328 7.812 ( -0.000 4.152 -0.000) 4.152 9.463 ( 0.000 -0.278 0.000) 0.278 9.755 ( -0.000 8.555 0.000) 8.555 9.955 ( 0.000 -7.897 0.000) 7.897 9.969 ( 0.000 -3.950 -0.000) 3.950 12.193 ( -0.000 8.666 0.000) 8.666 12.404 ( 0.000 -8.554 0.000) 8.554 17.663 ( -0.000 1.974 0.000) 1.974 18.149 ( 0.000 -4.200 0.000) 4.200 18.330 ( -0.000 0.835 0.000) 0.835 18.350 ( 0.000 -0.816 0.000) 0.816 21.586 ( -0.000 11.918 0.000) 11.918 21.914 ( 0.000 -9.407 0.000) 9.407 =================== 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 10.0 446.851 446.851 446.851 0.000 -0.000 -0.000 3/30000 20.0 124.776 124.776 124.776 0.000 -0.000 -0.000 3/30000 30.0 58.524 58.524 58.524 0.000 -0.000 -0.000 3/30000 40.0 38.398 38.398 38.398 0.000 -0.000 -0.000 3/30000 50.0 29.452 29.452 29.452 0.000 -0.000 -0.000 3/30000 60.0 24.298 24.298 24.298 0.000 -0.000 -0.000 3/30000 70.0 20.833 20.833 20.833 0.000 -0.000 -0.000 3/30000 80.0 18.294 18.294 18.294 0.000 -0.000 -0.000 3/30000 90.0 16.333 16.333 16.333 0.000 -0.000 -0.000 3/30000 100.0 14.765 14.765 14.765 0.000 -0.000 -0.000 3/30000 110.0 13.478 13.478 13.478 0.000 -0.000 -0.000 3/30000 120.0 12.400 12.400 12.400 0.000 -0.000 -0.000 3/30000 130.0 11.482 11.482 11.482 0.000 -0.000 -0.000 3/30000 140.0 10.690 10.690 10.690 0.000 -0.000 -0.000 3/30000 150.0 9.998 9.998 9.998 0.000 -0.000 -0.000 3/30000 160.0 9.389 9.389 9.389 0.000 -0.000 -0.000 3/30000 170.0 8.848 8.848 8.848 0.000 -0.000 -0.000 3/30000 180.0 8.364 8.364 8.364 0.000 -0.000 -0.000 3/30000 190.0 7.929 7.929 7.929 0.000 -0.000 -0.000 3/30000 200.0 7.536 7.536 7.536 0.000 -0.000 -0.000 3/30000 210.0 7.179 7.179 7.179 0.000 -0.000 -0.000 3/30000 220.0 6.853 6.853 6.853 0.000 -0.000 -0.000 3/30000 230.0 6.555 6.555 6.555 0.000 -0.000 -0.000 3/30000 240.0 6.281 6.281 6.281 0.000 -0.000 -0.000 3/30000 250.0 6.029 6.029 6.029 0.000 -0.000 -0.000 3/30000 260.0 5.795 5.795 5.795 0.000 -0.000 -0.000 3/30000 270.0 5.579 5.579 5.579 0.000 -0.000 -0.000 3/30000 280.0 5.378 5.378 5.378 0.000 -0.000 -0.000 3/30000 290.0 5.191 5.191 5.191 0.000 -0.000 -0.000 3/30000 300.0 5.016 5.016 5.016 0.000 -0.000 -0.000 3/30000 310.0 4.853 4.853 4.853 0.000 -0.000 -0.000 3/30000 320.0 4.700 4.700 4.700 0.000 -0.000 -0.000 3/30000 330.0 4.556 4.556 4.556 0.000 -0.000 -0.000 3/30000 340.0 4.421 4.421 4.421 0.000 -0.000 -0.000 3/30000 350.0 4.293 4.293 4.293 0.000 -0.000 -0.000 3/30000 360.0 4.173 4.173 4.173 0.000 -0.000 -0.000 3/30000 370.0 4.059 4.059 4.059 0.000 -0.000 -0.000 3/30000 380.0 3.951 3.951 3.951 0.000 -0.000 -0.000 3/30000 390.0 3.848 3.848 3.848 0.000 -0.000 -0.000 3/30000 400.0 3.751 3.751 3.751 0.000 -0.000 -0.000 3/30000 410.0 3.659 3.659 3.659 0.000 -0.000 -0.000 3/30000 420.0 3.571 3.571 3.571 0.000 -0.000 -0.000 3/30000 430.0 3.487 3.487 3.487 0.000 -0.000 -0.000 3/30000 440.0 3.407 3.407 3.407 0.000 -0.000 -0.000 3/30000 450.0 3.331 3.331 3.331 0.000 -0.000 -0.000 3/30000 460.0 3.258 3.258 3.258 0.000 -0.000 -0.000 3/30000 470.0 3.188 3.188 3.188 0.000 -0.000 -0.000 3/30000 480.0 3.121 3.121 3.121 0.000 -0.000 -0.000 3/30000 490.0 3.057 3.057 3.057 0.000 -0.000 -0.000 3/30000 500.0 2.995 2.995 2.995 0.000 -0.000 -0.000 3/30000 510.0 2.936 2.936 2.936 0.000 -0.000 -0.000 3/30000 520.0 2.879 2.879 2.879 0.000 -0.000 -0.000 3/30000 530.0 2.824 2.824 2.824 0.000 -0.000 -0.000 3/30000 540.0 2.772 2.772 2.772 0.000 -0.000 -0.000 3/30000 550.0 2.721 2.721 2.721 0.000 -0.000 -0.000 3/30000 560.0 2.672 2.672 2.672 0.000 -0.000 -0.000 3/30000 570.0 2.625 2.625 2.625 0.000 -0.000 -0.000 3/30000 580.0 2.579 2.579 2.579 0.000 -0.000 -0.000 3/30000 590.0 2.535 2.535 2.535 0.000 -0.000 -0.000 3/30000 600.0 2.493 2.493 2.493 0.000 -0.000 -0.000 3/30000 610.0 2.452 2.452 2.452 0.000 -0.000 -0.000 3/30000 620.0 2.412 2.412 2.412 0.000 -0.000 -0.000 3/30000 630.0 2.373 2.373 2.373 0.000 -0.000 -0.000 3/30000 640.0 2.336 2.336 2.336 0.000 -0.000 -0.000 3/30000 650.0 2.300 2.300 2.300 0.000 -0.000 -0.000 3/30000 660.0 2.265 2.265 2.265 0.000 -0.000 -0.000 3/30000 670.0 2.231 2.231 2.231 0.000 -0.000 -0.000 3/30000 680.0 2.198 2.198 2.198 0.000 -0.000 -0.000 3/30000 690.0 2.166 2.166 2.166 0.000 -0.000 -0.000 3/30000 700.0 2.135 2.135 2.135 0.000 -0.000 -0.000 3/30000 710.0 2.105 2.105 2.105 0.000 -0.000 -0.000 3/30000 720.0 2.075 2.075 2.075 0.000 -0.000 -0.000 3/30000 730.0 2.047 2.047 2.047 0.000 -0.000 -0.000 3/30000 740.0 2.019 2.019 2.019 0.000 -0.000 -0.000 3/30000 750.0 1.992 1.992 1.992 0.000 -0.000 -0.000 3/30000 760.0 1.966 1.966 1.966 0.000 -0.000 -0.000 3/30000 770.0 1.940 1.940 1.940 0.000 -0.000 -0.000 3/30000 780.0 1.915 1.915 1.915 0.000 -0.000 -0.000 3/30000 790.0 1.891 1.891 1.891 0.000 -0.000 -0.000 3/30000 800.0 1.867 1.867 1.867 0.000 -0.000 -0.000 3/30000 810.0 1.844 1.844 1.844 0.000 -0.000 -0.000 3/30000 820.0 1.821 1.821 1.821 0.000 -0.000 -0.000 3/30000 830.0 1.799 1.799 1.799 0.000 -0.000 -0.000 3/30000 840.0 1.778 1.778 1.778 0.000 -0.000 -0.000 3/30000 850.0 1.757 1.757 1.757 0.000 -0.000 -0.000 3/30000 860.0 1.737 1.737 1.737 0.000 -0.000 -0.000 3/30000 870.0 1.716 1.716 1.716 0.000 -0.000 -0.000 3/30000 880.0 1.697 1.697 1.697 0.000 -0.000 -0.000 3/30000 890.0 1.678 1.678 1.678 0.000 -0.000 -0.000 3/30000 900.0 1.659 1.659 1.659 0.000 -0.000 -0.000 3/30000 910.0 1.641 1.641 1.641 0.000 -0.000 -0.000 3/30000 920.0 1.623 1.623 1.623 0.000 -0.000 -0.000 3/30000 930.0 1.605 1.605 1.605 0.000 -0.000 -0.000 3/30000 940.0 1.588 1.588 1.588 0.000 -0.000 -0.000 3/30000 950.0 1.572 1.572 1.572 0.000 -0.000 -0.000 3/30000 960.0 1.555 1.555 1.555 0.000 -0.000 -0.000 3/30000 970.0 1.539 1.539 1.539 0.000 -0.000 -0.000 3/30000 980.0 1.523 1.523 1.523 0.000 -0.000 -0.000 3/30000 990.0 1.508 1.508 1.508 0.000 -0.000 -0.000 3/30000 1000.0 1.493 1.493 1.493 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 2026-01-07 21:23:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|